REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3klf_1_E DATA FIRST_RESID 2 DATA SEQUENCE ISPIETVPVK LKPGMDGPKV KQWPLTEEKI KALVEICTEM EKEGKISKIG DATA SEQUENCE PENPYNTPVF AIKKKDSTKW RKLVDFRELN KRTQDFWEVQ LGIPHPAGLK DATA SEQUENCE KKKSVTVLDV GDAYFSVPLD EDFRKYTAFT IPSINNETPG IRYQYNVLPQ DATA SEQUENCE GWKGSPAIFQ SSMTKILEPF KKQNPDIVIY QYMDDLYVGS DLEIGQHRTK DATA SEQUENCE IEELRQHLLR WGLTTPDKKH QKEPPFLWMG YELHPDKWTV QPIVLPEKDS DATA SEQUENCE WTVNDICKLV GKLNWASQIY PGIKVRQLSK LLRGTKALTE VIPLTEEAEL DATA SEQUENCE ELAENREILK EPVHGVYYDP SKDLIAEIQK QGQGQWTYQI YQEPFKNLKT DATA SEQUENCE GKYARMRGAH TNDVKQLTEA VQKITTESIV IWGKTPKFKL PIQKETWETW DATA SEQUENCE WTEYWQATWI PEWEFVNTPP LVKLWYQLEK EPIVGAETFY VDGAANRETK DATA SEQUENCE LGKAGYVTNK GRQKVVPLTN TTNQKTELQA IYLALQDSGL EVNIVTDSQY DATA SEQUENCE ALGIIQAQPD KSESELVNQI IEQLIKKEKV YLAWVPAHKG IGGNEQVDKL DATA SEQUENCE VSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.150 176.117 0.055 0.000 1.063 2 I CA 0.000 61.329 61.300 0.048 0.000 1.566 2 I CB 0.000 38.025 38.000 0.041 0.000 1.214 3 S N 9.292 125.040 115.700 0.080 0.000 2.563 3 S HA 0.133 4.604 4.470 0.002 0.000 0.294 3 S C -1.418 173.240 174.600 0.096 0.000 1.279 3 S CA -0.457 57.803 58.200 0.100 0.000 1.069 3 S CB 0.618 63.897 63.200 0.132 0.000 0.828 3 S HN 0.596 nan 8.310 nan 0.000 0.497 4 P HA 0.064 nan 4.420 nan 0.000 0.231 4 P C 0.539 177.944 177.300 0.175 0.000 1.168 4 P CA -0.010 63.139 63.100 0.083 0.000 0.779 4 P CB -0.164 31.524 31.700 -0.019 0.000 0.844 5 I N 1.569 122.299 120.570 0.267 0.000 2.906 5 I HA -0.090 4.082 4.170 0.002 0.000 0.301 5 I C 0.183 176.388 176.117 0.147 0.000 1.221 5 I CA -0.410 61.048 61.300 0.264 0.000 1.435 5 I CB -0.454 37.652 38.000 0.176 0.000 1.345 5 I HN -0.099 nan 8.210 nan 0.000 0.558 6 E N 5.611 125.888 120.200 0.128 0.000 2.414 6 E HA 0.117 4.468 4.350 0.002 0.000 0.263 6 E C 0.328 176.964 176.600 0.060 0.000 1.000 6 E CA 0.316 56.767 56.400 0.084 0.000 0.914 6 E CB 0.231 29.975 29.700 0.073 0.000 0.948 6 E HN 0.791 nan 8.360 nan 0.000 0.444 7 T N -1.086 113.503 114.554 0.058 0.000 2.828 7 T HA 0.240 4.591 4.350 0.002 0.000 0.290 7 T C 0.135 174.863 174.700 0.047 0.000 1.019 7 T CA -0.929 61.204 62.100 0.054 0.000 1.031 7 T CB 0.862 69.765 68.868 0.058 0.000 1.001 7 T HN 0.121 nan 8.240 nan 0.000 0.531 8 V N 4.479 124.424 119.914 0.052 0.000 2.328 8 V HA 0.352 4.474 4.120 0.002 0.000 0.278 8 V C -1.854 174.277 176.094 0.061 0.000 1.021 8 V CA -1.954 60.378 62.300 0.054 0.000 0.838 8 V CB 0.911 32.772 31.823 0.064 0.000 0.999 8 V HN 0.889 nan 8.190 nan 0.000 0.447 9 P HA 0.026 nan 4.420 nan 0.000 0.260 9 P C -0.804 176.519 177.300 0.038 0.000 1.172 9 P CA 0.496 63.624 63.100 0.047 0.000 0.760 9 P CB 0.865 32.586 31.700 0.034 0.000 0.773 10 V N 4.142 124.087 119.914 0.051 0.000 2.841 10 V HA 0.493 4.615 4.120 0.002 0.000 0.310 10 V C 0.232 176.410 176.094 0.141 0.000 1.090 10 V CA -0.699 61.609 62.300 0.013 0.000 0.930 10 V CB 2.456 34.205 31.823 -0.124 0.000 1.014 10 V HN 0.491 nan 8.190 nan 0.000 0.425 11 K N 2.678 123.154 120.400 0.127 0.000 2.433 11 K HA 0.777 5.099 4.320 0.002 0.000 0.252 11 K C -1.297 175.456 176.600 0.255 0.000 1.015 11 K CA -0.888 55.530 56.287 0.219 0.000 0.860 11 K CB 2.716 35.274 32.500 0.097 0.000 1.359 11 K HN 0.378 nan 8.250 nan 0.000 0.452 12 L N 0.887 122.229 121.223 0.199 0.000 2.544 12 L HA 0.434 4.775 4.340 0.002 0.000 0.256 12 L C 0.041 176.937 176.870 0.044 0.000 1.097 12 L CA -0.914 53.991 54.840 0.109 0.000 0.812 12 L CB 0.430 42.443 42.059 -0.077 0.000 1.440 12 L HN 0.325 nan 8.230 nan 0.000 0.496 13 K N 0.542 120.952 120.400 0.017 0.000 2.205 13 K HA 0.308 4.630 4.320 0.002 0.000 0.279 13 K C -2.378 174.224 176.600 0.003 0.000 1.027 13 K CA -1.659 54.633 56.287 0.007 0.000 0.932 13 K CB 0.325 32.830 32.500 0.007 0.000 1.032 13 K HN 0.191 nan 8.250 nan 0.000 0.466 14 P HA -0.134 nan 4.420 nan 0.000 0.259 14 P C 0.549 177.854 177.300 0.008 0.000 1.163 14 P CA 1.182 64.288 63.100 0.010 0.000 0.760 14 P CB 0.318 32.024 31.700 0.009 0.000 0.762 15 G N 2.014 110.821 108.800 0.011 0.000 2.176 15 G HA2 -0.248 3.713 3.960 0.002 0.000 0.253 15 G HA3 -0.248 3.713 3.960 0.002 0.000 0.253 15 G C 0.011 174.916 174.900 0.008 0.000 0.979 15 G CA -0.231 44.877 45.100 0.013 0.000 0.641 15 G HN 0.473 nan 8.290 nan 0.000 0.530 16 M N 0.490 120.086 119.600 -0.007 0.000 2.383 16 M HA 0.497 4.978 4.480 0.002 0.000 0.325 16 M C -0.356 175.908 176.300 -0.060 0.000 1.092 16 M CA -0.833 54.452 55.300 -0.025 0.000 0.961 16 M CB 1.787 34.367 32.600 -0.033 0.000 1.672 16 M HN 0.104 nan 8.290 nan 0.000 0.438 17 D N 1.095 121.470 120.400 -0.041 0.000 2.539 17 D HA 0.571 5.213 4.640 0.002 0.000 0.276 17 D C 0.031 176.211 176.300 -0.200 0.000 1.206 17 D CA -0.051 53.926 54.000 -0.037 0.000 1.081 17 D CB 1.366 42.231 40.800 0.110 0.000 1.142 17 D HN 0.698 nan 8.370 nan 0.000 0.595 18 G N -0.470 108.186 108.800 -0.239 0.000 2.616 18 G HA2 0.384 4.345 3.960 0.002 0.000 0.268 18 G HA3 0.384 4.345 3.960 0.002 0.000 0.268 18 G C -2.279 172.589 174.900 -0.054 0.000 1.213 18 G CA -0.818 43.946 45.100 -0.559 0.000 0.926 18 G HN 0.402 nan 8.290 nan 0.000 0.523 19 P HA 0.264 nan 4.420 nan 0.000 0.281 19 P C -0.832 176.618 177.300 0.249 0.000 1.252 19 P CA -0.102 63.079 63.100 0.135 0.000 0.778 19 P CB 1.305 33.092 31.700 0.146 0.000 0.895 20 K N 2.048 122.560 120.400 0.186 0.000 3.045 20 K HA 0.236 4.557 4.320 0.002 0.000 0.211 20 K C -0.074 176.584 176.600 0.096 0.000 1.141 20 K CA -0.418 55.961 56.287 0.153 0.000 1.036 20 K CB 0.802 33.378 32.500 0.127 0.000 0.851 20 K HN 0.324 nan 8.250 nan 0.000 0.462 21 V N -1.216 118.749 119.914 0.086 0.000 2.481 21 V HA 0.365 4.486 4.120 0.002 0.000 0.286 21 V C 0.177 176.285 176.094 0.023 0.000 1.042 21 V CA -1.100 61.234 62.300 0.057 0.000 0.928 21 V CB 1.362 33.219 31.823 0.057 0.000 0.986 21 V HN 0.216 nan 8.190 nan 0.000 0.462 22 K N 3.017 123.432 120.400 0.025 0.000 2.295 22 K HA 0.171 4.493 4.320 0.002 0.000 0.270 22 K C 0.075 176.644 176.600 -0.052 0.000 1.011 22 K CA -0.466 55.824 56.287 0.004 0.000 0.953 22 K CB 0.712 33.231 32.500 0.032 0.000 0.956 22 K HN 0.824 nan 8.250 nan 0.000 0.477 23 Q N 3.474 123.222 119.800 -0.086 0.000 2.313 23 Q HA 0.024 4.365 4.340 0.002 0.000 0.266 23 Q C -0.974 174.981 176.000 -0.075 0.000 0.989 23 Q CA 0.114 55.796 55.803 -0.201 0.000 0.890 23 Q CB 0.403 29.062 28.738 -0.131 0.000 1.200 23 Q HN 0.473 nan 8.270 nan 0.000 0.396 24 W N 4.415 125.743 121.300 0.047 0.000 2.303 24 W HA 0.565 5.226 4.660 0.002 0.000 0.334 24 W C -2.280 174.258 176.519 0.031 0.000 1.197 24 W CA -2.801 54.561 57.345 0.027 0.000 1.262 24 W CB -0.833 28.633 29.460 0.010 0.000 1.153 24 W HN 0.400 nan 8.180 nan 0.000 0.596 25 P HA 0.173 nan 4.420 nan 0.000 0.269 25 P C -0.691 176.772 177.300 0.272 0.000 1.209 25 P CA 0.108 63.339 63.100 0.218 0.000 0.776 25 P CB 1.455 33.233 31.700 0.131 0.000 0.876 26 L N 0.690 122.026 121.223 0.187 0.000 2.293 26 L HA 0.525 4.867 4.340 0.002 0.000 0.264 26 L C 0.963 177.884 176.870 0.086 0.000 1.029 26 L CA -0.810 54.131 54.840 0.168 0.000 0.897 26 L CB 0.920 43.075 42.059 0.160 0.000 1.497 26 L HN 0.268 nan 8.230 nan 0.000 0.495 27 T N -1.172 113.419 114.554 0.062 0.000 2.934 27 T HA 0.077 4.428 4.350 0.002 0.000 0.283 27 T C 0.837 175.535 174.700 -0.002 0.000 1.005 27 T CA -0.440 61.679 62.100 0.032 0.000 1.041 27 T CB 1.732 70.625 68.868 0.041 0.000 1.042 27 T HN 0.651 nan 8.240 nan 0.000 0.505 28 E N 1.428 121.628 120.200 -0.001 0.000 2.086 28 E HA -0.304 4.048 4.350 0.002 0.000 0.205 28 E C 1.940 178.510 176.600 -0.050 0.000 1.027 28 E CA 2.292 58.682 56.400 -0.016 0.000 0.830 28 E CB 0.003 29.702 29.700 -0.002 0.000 0.751 28 E HN 0.847 nan 8.360 nan 0.000 0.456 29 E N 0.429 120.595 120.200 -0.057 0.000 2.110 29 E HA -0.211 4.140 4.350 0.002 0.000 0.193 29 E C 2.058 178.478 176.600 -0.300 0.000 0.988 29 E CA 1.098 57.429 56.400 -0.115 0.000 0.804 29 E CB -0.170 29.514 29.700 -0.027 0.000 0.745 29 E HN 0.185 nan 8.360 nan 0.000 0.458 30 K N 0.878 121.093 120.400 -0.308 0.000 1.973 30 K HA -0.108 4.214 4.320 0.002 0.000 0.212 30 K C 2.296 178.740 176.600 -0.260 0.000 1.047 30 K CA 1.743 57.780 56.287 -0.417 0.000 0.937 30 K CB -0.321 32.069 32.500 -0.184 0.000 0.721 30 K HN 0.154 nan 8.250 nan 0.000 0.440 31 I N 1.727 122.225 120.570 -0.119 0.000 2.227 31 I HA -0.349 3.823 4.170 0.002 0.000 0.250 31 I C 2.338 178.397 176.117 -0.097 0.000 1.087 31 I CA 1.650 62.908 61.300 -0.070 0.000 1.352 31 I CB -0.929 37.053 38.000 -0.031 0.000 1.043 31 I HN 0.222 nan 8.210 nan 0.000 0.425 32 K N 1.377 121.696 120.400 -0.135 0.000 2.007 32 K HA 0.000 4.322 4.320 0.002 0.000 0.206 32 K C 2.262 178.773 176.600 -0.148 0.000 1.047 32 K CA 1.590 57.806 56.287 -0.117 0.000 0.937 32 K CB -0.310 32.128 32.500 -0.104 0.000 0.718 32 K HN 0.230 nan 8.250 nan 0.000 0.438 33 A N 0.462 123.119 122.820 -0.271 0.000 1.930 33 A HA -0.084 4.237 4.320 0.002 0.000 0.217 33 A C 2.059 179.529 177.584 -0.190 0.000 1.175 33 A CA 1.251 53.118 52.037 -0.284 0.000 0.627 33 A CB -0.681 17.932 19.000 -0.644 0.000 0.815 33 A HN 0.324 nan 8.150 nan 0.000 0.443 34 L N 0.429 121.537 121.223 -0.192 0.000 2.042 34 L HA -0.177 4.164 4.340 0.002 0.000 0.210 34 L C 2.681 179.524 176.870 -0.046 0.000 1.076 34 L CA 2.369 57.155 54.840 -0.090 0.000 0.749 34 L CB -0.550 41.481 42.059 -0.047 0.000 0.893 34 L HN 0.397 nan 8.230 nan 0.000 0.432 35 V N -3.501 116.388 119.914 -0.041 0.000 2.453 35 V HA -0.209 3.913 4.120 0.002 0.000 0.247 35 V C 2.295 178.373 176.094 -0.026 0.000 1.048 35 V CA 1.636 63.929 62.300 -0.010 0.000 1.049 35 V CB -1.106 30.713 31.823 -0.007 0.000 0.672 35 V HN 0.558 nan 8.190 nan 0.000 0.457 36 E N 0.182 120.357 120.200 -0.042 0.000 2.160 36 E HA -0.207 4.144 4.350 0.002 0.000 0.195 36 E C 2.118 178.686 176.600 -0.052 0.000 0.991 36 E CA 1.844 58.221 56.400 -0.038 0.000 0.810 36 E CB -0.021 29.660 29.700 -0.032 0.000 0.742 36 E HN 0.623 nan 8.360 nan 0.000 0.466 37 I N 0.580 121.109 120.570 -0.068 0.000 2.206 37 I HA -0.239 3.932 4.170 0.002 0.000 0.239 37 I C 2.572 178.596 176.117 -0.156 0.000 1.078 37 I CA 0.663 61.902 61.300 -0.103 0.000 1.367 37 I CB -1.547 36.393 38.000 -0.100 0.000 1.078 37 I HN 0.319 nan 8.210 nan 0.000 0.413 38 C N 0.916 120.121 119.300 -0.159 0.000 2.411 38 C HA -0.155 4.306 4.460 0.002 0.000 0.279 38 C C 2.989 177.834 174.990 -0.241 0.000 1.288 38 C CA 1.340 60.180 59.018 -0.296 0.000 1.764 38 C CB -1.360 26.185 27.740 -0.326 0.000 1.974 38 C HN 0.551 nan 8.230 nan 0.000 0.498 39 T N 0.332 114.826 114.554 -0.099 0.000 2.684 39 T HA -0.232 4.120 4.350 0.002 0.000 0.267 39 T C 1.721 176.378 174.700 -0.072 0.000 1.036 39 T CA 1.740 63.812 62.100 -0.046 0.000 1.148 39 T CB -0.292 68.565 68.868 -0.019 0.000 0.863 39 T HN 0.668 nan 8.240 nan 0.000 0.436 40 E N 0.188 120.333 120.200 -0.091 0.000 2.106 40 E HA -0.042 4.309 4.350 0.002 0.000 0.192 40 E C 2.250 178.780 176.600 -0.117 0.000 0.984 40 E CA 0.781 57.128 56.400 -0.087 0.000 0.806 40 E CB -0.065 29.585 29.700 -0.083 0.000 0.750 40 E HN 0.468 nan 8.360 nan 0.000 0.458 41 M N 0.112 119.601 119.600 -0.185 0.000 2.123 41 M HA -0.131 4.350 4.480 0.002 0.000 0.263 41 M C 2.254 178.450 176.300 -0.173 0.000 1.069 41 M CA 1.055 56.221 55.300 -0.224 0.000 1.133 41 M CB -0.312 32.075 32.600 -0.355 0.000 1.356 41 M HN -0.013 nan 8.290 nan 0.000 0.415 42 E N 2.038 122.129 120.200 -0.182 0.000 2.082 42 E HA -0.263 4.088 4.350 0.002 0.000 0.215 42 E C 1.693 178.268 176.600 -0.040 0.000 1.048 42 E CA 2.680 59.030 56.400 -0.083 0.000 0.869 42 E CB -0.361 29.337 29.700 -0.003 0.000 0.773 42 E HN 0.571 nan 8.360 nan 0.000 0.466 43 K N 0.066 120.444 120.400 -0.036 0.000 2.032 43 K HA -0.167 4.154 4.320 0.002 0.000 0.209 43 K C 2.198 178.786 176.600 -0.021 0.000 1.048 43 K CA 1.760 58.035 56.287 -0.020 0.000 0.927 43 K CB -0.473 32.016 32.500 -0.019 0.000 0.712 43 K HN 0.180 nan 8.250 nan 0.000 0.441 44 E N 0.232 120.412 120.200 -0.033 0.000 2.265 44 E HA -0.085 4.266 4.350 0.002 0.000 0.196 44 E C 0.907 177.502 176.600 -0.009 0.000 0.996 44 E CA 0.731 57.119 56.400 -0.020 0.000 0.832 44 E CB -0.078 29.606 29.700 -0.027 0.000 0.756 44 E HN 0.720 nan 8.360 nan 0.000 0.491 45 G N 0.689 109.477 108.800 -0.020 0.000 2.163 45 G HA2 -0.249 3.713 3.960 0.002 0.000 0.213 45 G HA3 -0.249 3.713 3.960 0.002 0.000 0.213 45 G C 0.826 175.725 174.900 -0.002 0.000 0.991 45 G CA 0.435 45.533 45.100 -0.003 0.000 0.653 45 G HN 0.071 nan 8.290 nan 0.000 0.518 46 K N 0.276 120.655 120.400 -0.035 0.000 2.001 46 K HA 0.247 4.569 4.320 0.002 0.000 0.208 46 K C 1.798 178.354 176.600 -0.074 0.000 1.048 46 K CA 1.803 58.070 56.287 -0.033 0.000 0.932 46 K CB -0.144 32.291 32.500 -0.107 0.000 0.715 46 K HN 0.887 nan 8.250 nan 0.000 0.437 47 I N -3.944 116.533 120.570 -0.156 0.000 3.436 47 I HA 0.513 4.685 4.170 0.002 0.000 0.296 47 I C -0.579 175.523 176.117 -0.025 0.000 1.143 47 I CA -0.979 60.233 61.300 -0.148 0.000 1.009 47 I CB 2.362 40.160 38.000 -0.336 0.000 1.301 47 I HN -0.269 nan 8.210 nan 0.000 0.503 48 S N 0.279 116.030 115.700 0.086 0.000 2.541 48 S HA 0.424 4.896 4.470 0.002 0.000 0.271 48 S C -1.079 173.680 174.600 0.264 0.000 1.133 48 S CA -0.937 57.350 58.200 0.145 0.000 0.876 48 S CB 2.004 65.254 63.200 0.083 0.000 1.105 48 S HN 0.472 nan 8.310 nan 0.000 0.470 49 K N 2.270 122.761 120.400 0.152 0.000 2.276 49 K HA 0.471 4.792 4.320 0.002 0.000 0.283 49 K C -0.184 176.371 176.600 -0.075 0.000 1.044 49 K CA -0.160 56.081 56.287 -0.076 0.000 0.944 49 K CB 0.379 32.793 32.500 -0.143 0.000 1.012 49 K HN 0.586 nan 8.250 nan 0.000 0.472 50 I N -1.413 119.077 120.570 -0.134 0.000 2.693 50 I HA 0.509 4.681 4.170 0.002 0.000 0.303 50 I C 0.510 176.567 176.117 -0.100 0.000 1.025 50 I CA -1.121 60.131 61.300 -0.080 0.000 1.086 50 I CB 1.637 39.614 38.000 -0.039 0.000 1.268 50 I HN 0.526 nan 8.210 nan 0.000 0.440 51 G N 2.813 111.571 108.800 -0.069 0.000 2.611 51 G HA2 0.396 4.357 3.960 0.002 0.000 0.273 51 G HA3 0.396 4.357 3.960 0.002 0.000 0.273 51 G C -2.061 172.795 174.900 -0.073 0.000 1.305 51 G CA -1.000 44.059 45.100 -0.069 0.000 1.010 51 G HN 0.606 nan 8.290 nan 0.000 0.509 52 P HA 0.093 nan 4.420 nan 0.000 0.245 52 P C 1.196 178.454 177.300 -0.070 0.000 1.206 52 P CA 0.604 63.662 63.100 -0.070 0.000 0.781 52 P CB 0.360 32.022 31.700 -0.064 0.000 0.994 53 E N -0.615 119.548 120.200 -0.062 0.000 2.333 53 E HA -0.150 4.201 4.350 0.002 0.000 0.198 53 E C 0.866 177.413 176.600 -0.089 0.000 1.007 53 E CA 0.732 57.093 56.400 -0.065 0.000 0.845 53 E CB -1.235 28.436 29.700 -0.049 0.000 0.766 53 E HN 0.051 nan 8.360 nan 0.000 0.507 54 N N 1.815 120.465 118.700 -0.083 0.000 2.401 54 N HA 0.049 4.791 4.740 0.002 0.000 0.255 54 N C -1.596 173.805 175.510 -0.181 0.000 1.110 54 N CA -1.578 51.411 53.050 -0.102 0.000 0.949 54 N CB 1.065 39.544 38.487 -0.014 0.000 1.110 54 N HN 0.042 nan 8.380 nan 0.000 0.490 55 P HA -0.025 nan 4.420 nan 0.000 0.237 55 P C -0.373 176.692 177.300 -0.392 0.000 1.178 55 P CA 0.639 63.483 63.100 -0.427 0.000 0.766 55 P CB 0.163 31.538 31.700 -0.541 0.000 0.876 56 Y N 0.315 120.643 120.300 0.047 0.000 2.408 56 Y HA 0.587 5.139 4.550 0.002 0.000 0.324 56 Y C 1.212 177.155 175.900 0.071 0.000 1.302 56 Y CA -0.623 57.522 58.100 0.076 0.000 1.384 56 Y CB 0.360 38.894 38.460 0.123 0.000 1.367 56 Y HN -0.109 nan 8.280 nan 0.000 0.525 57 N N -1.328 117.539 118.700 0.278 0.000 4.107 57 N HA 0.195 4.936 4.740 0.002 0.000 0.213 57 N C -2.116 173.475 175.510 0.134 0.000 1.216 57 N CA -0.316 52.843 53.050 0.180 0.000 0.925 57 N CB 1.707 40.250 38.487 0.094 0.000 1.541 57 N HN 0.667 nan 8.380 nan 0.000 0.524 58 T N 2.563 117.161 114.554 0.074 0.000 3.032 58 T HA 0.478 4.829 4.350 0.002 0.000 0.312 58 T C -2.861 171.727 174.700 -0.187 0.000 1.078 58 T CA -0.690 61.364 62.100 -0.077 0.000 1.028 58 T CB 2.357 71.101 68.868 -0.207 0.000 1.091 58 T HN 0.335 nan 8.240 nan 0.000 0.457 59 P HA 0.227 nan 4.420 nan 0.000 0.265 59 P C -0.347 176.693 177.300 -0.434 0.000 1.193 59 P CA -0.205 62.552 63.100 -0.573 0.000 0.765 59 P CB 0.646 31.637 31.700 -1.182 0.000 0.823 60 V N 1.568 121.318 119.914 -0.273 0.000 3.113 60 V HA 0.920 5.042 4.120 0.002 0.000 0.316 60 V C -0.590 175.632 176.094 0.214 0.000 1.125 60 V CA -0.850 61.408 62.300 -0.070 0.000 1.026 60 V CB 1.695 33.497 31.823 -0.034 0.000 1.080 60 V HN 0.621 nan 8.190 nan 0.000 0.444 61 F N -0.693 119.287 119.950 0.049 0.000 2.926 61 F HA 0.998 5.526 4.527 0.002 0.000 0.321 61 F C -0.619 175.275 175.800 0.156 0.000 1.168 61 F CA -0.806 57.287 58.000 0.156 0.000 0.890 61 F CB 0.663 39.849 39.000 0.310 0.000 1.357 61 F HN 1.003 nan 8.300 nan 0.000 0.468 62 A N 1.107 124.149 122.820 0.370 0.000 2.423 62 A HA 0.918 5.239 4.320 0.002 0.000 0.304 62 A C -1.620 176.323 177.584 0.598 0.000 1.104 62 A CA -0.876 51.372 52.037 0.352 0.000 0.757 62 A CB 1.751 20.907 19.000 0.260 0.000 1.313 62 A HN 1.351 nan 8.150 nan 0.000 0.423 63 I N -0.028 120.857 120.570 0.525 0.000 2.841 63 I HA 0.399 4.570 4.170 0.002 0.000 0.298 63 I C -0.923 175.192 176.117 -0.003 0.000 1.304 63 I CA -0.689 60.794 61.300 0.304 0.000 1.019 63 I CB 2.010 40.143 38.000 0.221 0.000 1.282 63 I HN 0.728 nan 8.210 nan 0.000 0.432 64 K N 5.086 125.282 120.400 -0.339 0.000 2.202 64 K HA 0.328 4.650 4.320 0.002 0.000 0.264 64 K C -0.371 176.077 176.600 -0.253 0.000 1.010 64 K CA -0.390 55.568 56.287 -0.549 0.000 0.940 64 K CB 1.187 33.302 32.500 -0.642 0.000 0.983 64 K HN 0.500 nan 8.250 nan 0.000 0.475 65 K N 1.137 121.401 120.400 -0.227 0.000 2.651 65 K HA 0.212 4.534 4.320 0.002 0.000 0.283 65 K C 1.187 177.720 176.600 -0.112 0.000 1.018 65 K CA -0.849 55.364 56.287 -0.124 0.000 1.127 65 K CB 0.267 32.716 32.500 -0.084 0.000 1.501 65 K HN 0.201 nan 8.250 nan 0.000 0.608 66 K N 1.102 121.455 120.400 -0.077 0.000 2.057 66 K HA -0.101 4.220 4.320 0.002 0.000 0.206 66 K C 1.109 177.672 176.600 -0.061 0.000 1.050 66 K CA 1.773 58.023 56.287 -0.062 0.000 0.935 66 K CB -0.127 32.348 32.500 -0.042 0.000 0.715 66 K HN 0.429 nan 8.250 nan 0.000 0.439 67 D N -0.671 119.693 120.400 -0.060 0.000 2.379 67 D HA 0.084 4.726 4.640 0.002 0.000 0.208 67 D C -0.094 176.162 176.300 -0.074 0.000 1.065 67 D CA 0.139 54.108 54.000 -0.052 0.000 0.848 67 D CB 0.505 41.286 40.800 -0.032 0.000 0.949 67 D HN -0.088 nan 8.370 nan 0.000 0.509 68 S N -1.585 114.046 115.700 -0.115 0.000 3.171 68 S HA -0.218 4.254 4.470 0.002 0.000 0.279 68 S C 1.574 176.086 174.600 -0.146 0.000 1.294 68 S CA 1.011 59.105 58.200 -0.177 0.000 1.077 68 S CB -1.736 61.374 63.200 -0.150 0.000 1.298 68 S HN 0.320 nan 8.310 nan 0.000 0.666 69 T N 1.080 115.584 114.554 -0.084 0.000 2.622 69 T HA -0.060 4.292 4.350 0.002 0.000 0.266 69 T C 1.079 175.769 174.700 -0.016 0.000 1.047 69 T CA 1.306 63.387 62.100 -0.032 0.000 1.159 69 T CB 0.040 68.905 68.868 -0.006 0.000 0.863 69 T HN 0.501 nan 8.240 nan 0.000 0.422 70 K N -1.279 119.098 120.400 -0.039 0.000 2.246 70 K HA 0.506 4.827 4.320 0.002 0.000 0.239 70 K C -1.483 175.087 176.600 -0.051 0.000 1.089 70 K CA -0.870 55.460 56.287 0.072 0.000 0.892 70 K CB 1.379 33.938 32.500 0.099 0.000 1.334 70 K HN 0.092 nan 8.250 nan 0.000 0.507 71 W N 0.452 121.760 121.300 0.013 0.000 2.820 71 W HA 0.486 5.147 4.660 0.002 0.000 0.350 71 W C -0.488 176.041 176.519 0.016 0.000 1.116 71 W CA -0.531 56.826 57.345 0.019 0.000 1.146 71 W CB 1.168 30.643 29.460 0.025 0.000 1.433 71 W HN 0.340 nan 8.180 nan 0.000 0.561 72 R N 2.656 123.312 120.500 0.260 0.000 2.337 72 R HA 0.271 4.612 4.340 0.002 0.000 0.319 72 R C -0.340 176.041 176.300 0.134 0.000 0.954 72 R CA -0.688 55.507 56.100 0.157 0.000 0.840 72 R CB 0.901 31.248 30.300 0.078 0.000 1.164 72 R HN 0.229 nan 8.270 nan 0.000 0.472 73 K N 6.428 126.897 120.400 0.116 0.000 2.378 73 K HA 0.159 4.481 4.320 0.002 0.000 0.288 73 K C -0.923 175.657 176.600 -0.033 0.000 1.057 73 K CA 0.099 56.406 56.287 0.034 0.000 0.971 73 K CB 0.281 32.796 32.500 0.025 0.000 0.975 73 K HN 0.637 nan 8.250 nan 0.000 0.475 74 L N 3.104 124.154 121.223 -0.288 0.000 2.304 74 L HA 0.588 4.929 4.340 0.002 0.000 0.268 74 L C -0.567 175.974 176.870 -0.548 0.000 1.010 74 L CA -1.351 53.214 54.840 -0.458 0.000 0.813 74 L CB 2.101 43.671 42.059 -0.814 0.000 1.315 74 L HN 0.218 nan 8.230 nan 0.000 0.445 75 V N -0.236 119.426 119.914 -0.419 0.000 2.612 75 V HA 0.137 4.258 4.120 0.002 0.000 0.301 75 V C -0.909 175.016 176.094 -0.280 0.000 1.059 75 V CA -0.600 61.422 62.300 -0.464 0.000 0.886 75 V CB 1.798 33.188 31.823 -0.722 0.000 1.007 75 V HN 0.639 nan 8.190 nan 0.000 0.426 76 D N 3.512 123.860 120.400 -0.087 0.000 2.600 76 D HA 0.163 4.805 4.640 0.002 0.000 0.226 76 D C 0.460 176.747 176.300 -0.022 0.000 1.119 76 D CA -0.117 53.960 54.000 0.128 0.000 1.051 76 D CB -0.146 40.832 40.800 0.295 0.000 1.106 76 D HN 0.376 nan 8.370 nan 0.000 0.491 77 F N 1.176 121.198 119.950 0.119 0.000 2.703 77 F HA 0.175 4.703 4.527 0.002 0.000 0.299 77 F C 2.031 177.918 175.800 0.144 0.000 1.229 77 F CA -0.033 58.039 58.000 0.121 0.000 1.430 77 F CB -0.138 38.955 39.000 0.154 0.000 1.053 77 F HN 0.194 nan 8.300 nan 0.000 0.513 78 R N 0.015 120.673 120.500 0.263 0.000 2.083 78 R HA -0.171 4.170 4.340 0.002 0.000 0.237 78 R C 2.012 178.424 176.300 0.187 0.000 1.137 78 R CA 1.441 57.664 56.100 0.206 0.000 0.951 78 R CB -0.165 30.237 30.300 0.171 0.000 0.851 78 R HN 0.202 nan 8.270 nan 0.000 0.434 79 E N 0.559 120.867 120.200 0.179 0.000 2.150 79 E HA -0.158 4.193 4.350 0.002 0.000 0.193 79 E C 1.873 178.570 176.600 0.162 0.000 0.985 79 E CA 0.709 57.198 56.400 0.147 0.000 0.814 79 E CB -0.134 29.641 29.700 0.126 0.000 0.752 79 E HN 0.141 nan 8.360 nan 0.000 0.466 80 L N 1.703 123.074 121.223 0.248 0.000 2.217 80 L HA -0.044 4.298 4.340 0.002 0.000 0.211 80 L C 1.309 178.344 176.870 0.275 0.000 1.107 80 L CA 1.370 56.358 54.840 0.246 0.000 0.783 80 L CB -0.502 41.769 42.059 0.354 0.000 0.919 80 L HN -0.038 nan 8.230 nan 0.000 0.442 81 N N -0.036 118.826 118.700 0.270 0.000 2.331 81 N HA -0.133 4.608 4.740 0.002 0.000 0.180 81 N C 1.618 177.209 175.510 0.136 0.000 1.019 81 N CA 0.984 54.152 53.050 0.197 0.000 0.881 81 N CB -0.124 38.448 38.487 0.140 0.000 0.972 81 N HN 0.457 nan 8.380 nan 0.000 0.435 82 K N 0.667 121.139 120.400 0.120 0.000 2.155 82 K HA 0.063 4.384 4.320 0.002 0.000 0.203 82 K C 1.659 178.301 176.600 0.070 0.000 1.052 82 K CA 0.766 57.102 56.287 0.083 0.000 0.948 82 K CB 0.127 32.671 32.500 0.073 0.000 0.728 82 K HN 0.166 nan 8.250 nan 0.000 0.448 83 R N -0.055 120.489 120.500 0.073 0.000 2.290 83 R HA 0.053 4.395 4.340 0.002 0.000 0.197 83 R C 0.991 177.327 176.300 0.060 0.000 0.913 83 R CA 0.167 56.285 56.100 0.029 0.000 1.040 83 R CB 0.407 30.685 30.300 -0.037 0.000 0.992 83 R HN -0.032 nan 8.270 nan 0.000 0.500 84 T N 1.221 115.872 114.554 0.161 0.000 2.882 84 T HA 0.071 4.423 4.350 0.002 0.000 0.287 84 T C 0.045 174.834 174.700 0.148 0.000 1.014 84 T CA -0.723 61.546 62.100 0.281 0.000 1.049 84 T CB 1.017 70.214 68.868 0.549 0.000 1.001 84 T HN 0.236 nan 8.240 nan 0.000 0.525 85 Q N 2.636 122.482 119.800 0.076 0.000 2.474 85 Q HA 0.177 4.519 4.340 0.002 0.000 0.256 85 Q C -0.665 175.210 176.000 -0.208 0.000 1.048 85 Q CA -0.361 55.371 55.803 -0.118 0.000 0.922 85 Q CB 0.191 28.778 28.738 -0.253 0.000 1.288 85 Q HN 0.534 nan 8.270 nan 0.000 0.484 86 D N 0.514 120.791 120.400 -0.205 0.000 2.357 86 D HA 0.332 4.974 4.640 0.002 0.000 0.242 86 D C -1.021 175.050 176.300 -0.381 0.000 1.153 86 D CA 0.220 54.150 54.000 -0.118 0.000 0.918 86 D CB 0.417 41.200 40.800 -0.029 0.000 1.181 86 D HN 0.344 nan 8.370 nan 0.000 0.435 87 F N -0.102 119.792 119.950 -0.093 0.000 2.611 87 F HA 0.393 4.922 4.527 0.002 0.000 0.324 87 F C -0.484 175.329 175.800 0.020 0.000 1.061 87 F CA -1.244 56.716 58.000 -0.068 0.000 0.954 87 F CB 1.132 40.021 39.000 -0.184 0.000 1.301 87 F HN 0.251 nan 8.300 nan 0.000 0.482 88 W N 3.159 124.506 121.300 0.078 0.000 2.329 88 W HA 0.355 5.017 4.660 0.002 0.000 0.312 88 W C -0.805 175.724 176.519 0.015 0.000 1.054 88 W CA -0.647 56.711 57.345 0.022 0.000 1.245 88 W CB 1.198 30.654 29.460 -0.007 0.000 1.255 88 W HN 0.489 nan 8.180 nan 0.000 0.436 89 E N 3.294 123.110 120.200 -0.639 0.000 2.360 89 E HA -0.009 4.343 4.350 0.002 0.000 0.269 89 E C 1.047 177.441 176.600 -0.344 0.000 1.022 89 E CA 0.102 56.242 56.400 -0.434 0.000 0.887 89 E CB 1.928 31.369 29.700 -0.432 0.000 0.990 89 E HN 0.500 nan 8.360 nan 0.000 0.426 90 V N 0.085 119.917 119.914 -0.137 0.000 2.685 90 V HA 0.017 4.138 4.120 0.002 0.000 0.244 90 V C 0.918 176.977 176.094 -0.058 0.000 1.054 90 V CA 0.228 62.505 62.300 -0.037 0.000 1.076 90 V CB -0.185 31.639 31.823 0.002 0.000 0.725 90 V HN 0.346 nan 8.190 nan 0.000 0.467 91 Q N 1.304 121.048 119.800 -0.093 0.000 2.242 91 Q HA 0.200 4.542 4.340 0.002 0.000 0.284 91 Q C 0.706 176.673 176.000 -0.056 0.000 1.130 91 Q CA 0.586 56.347 55.803 -0.071 0.000 0.940 91 Q CB 0.986 29.655 28.738 -0.114 0.000 1.146 91 Q HN 0.677 nan 8.270 nan 0.000 0.388 92 L N 0.678 121.894 121.223 -0.012 0.000 2.513 92 L HA 0.297 4.639 4.340 0.002 0.000 0.222 92 L C 1.132 178.009 176.870 0.011 0.000 1.096 92 L CA 0.286 55.121 54.840 -0.008 0.000 0.857 92 L CB 0.265 42.336 42.059 0.020 0.000 1.026 92 L HN 0.590 nan 8.230 nan 0.000 0.469 93 G N -0.093 108.733 108.800 0.044 0.000 2.561 93 G HA2 0.593 4.554 3.960 0.002 0.000 0.310 93 G HA3 0.593 4.554 3.960 0.002 0.000 0.310 93 G C -1.791 173.182 174.900 0.123 0.000 1.292 93 G CA -0.564 44.572 45.100 0.060 0.000 0.811 93 G HN -0.109 nan 8.290 nan 0.000 0.482 94 I N 1.492 122.113 120.570 0.085 0.000 2.465 94 I HA 0.363 4.534 4.170 0.002 0.000 0.291 94 I C -2.161 173.949 176.117 -0.012 0.000 1.014 94 I CA -1.769 59.559 61.300 0.047 0.000 1.093 94 I CB 2.404 40.392 38.000 -0.020 0.000 1.267 94 I HN 0.201 nan 8.210 nan 0.000 0.431 95 P HA 0.099 nan 4.420 nan 0.000 0.269 95 P C -0.985 176.219 177.300 -0.160 0.000 1.215 95 P CA 0.061 63.185 63.100 0.040 0.000 0.780 95 P CB 0.372 32.234 31.700 0.269 0.000 0.898 96 H N 3.128 122.049 119.070 -0.248 0.000 2.609 96 H HA 0.185 4.743 4.556 0.002 0.000 0.344 96 H C -1.889 173.105 175.328 -0.558 0.000 1.040 96 H CA -2.239 53.531 56.048 -0.463 0.000 1.216 96 H CB 2.175 31.671 29.762 -0.444 0.000 1.529 96 H HN 0.216 nan 8.280 nan 0.000 0.519 97 P HA -0.187 nan 4.420 nan 0.000 0.217 97 P C 1.032 177.989 177.300 -0.572 0.000 1.148 97 P CA 1.684 64.297 63.100 -0.811 0.000 0.834 97 P CB 0.074 30.827 31.700 -1.579 0.000 0.783 98 A N -0.075 122.540 122.820 -0.342 0.000 2.178 98 A HA 0.022 4.344 4.320 0.002 0.000 0.218 98 A C 2.223 179.979 177.584 0.288 0.000 1.157 98 A CA 1.543 53.576 52.037 -0.008 0.000 0.689 98 A CB -1.436 17.562 19.000 -0.003 0.000 0.787 98 A HN 0.373 nan 8.150 nan 0.000 0.465 99 G N -1.036 107.789 108.800 0.041 0.000 3.502 99 G HA2 0.458 4.420 3.960 0.002 0.000 0.267 99 G HA3 0.458 4.420 3.960 0.002 0.000 0.267 99 G C 0.138 175.136 174.900 0.164 0.000 1.090 99 G CA -0.345 44.797 45.100 0.070 0.000 0.795 99 G HN 0.324 nan 8.290 nan 0.000 0.535 100 L N 0.581 121.899 121.223 0.157 0.000 2.357 100 L HA 0.471 4.812 4.340 0.002 0.000 0.273 100 L C 0.138 177.142 176.870 0.224 0.000 1.080 100 L CA -0.651 54.228 54.840 0.065 0.000 0.803 100 L CB 1.727 43.722 42.059 -0.107 0.000 1.174 100 L HN -0.005 nan 8.230 nan 0.000 0.443 101 K N 2.182 122.642 120.400 0.100 0.000 2.139 101 K HA 0.364 4.685 4.320 0.002 0.000 0.243 101 K C -0.707 175.826 176.600 -0.112 0.000 0.983 101 K CA -1.053 55.281 56.287 0.079 0.000 0.890 101 K CB 1.173 33.732 32.500 0.098 0.000 1.090 101 K HN 0.331 nan 8.250 nan 0.000 0.445 102 K N 1.977 122.314 120.400 -0.104 0.000 2.270 102 K HA 0.266 4.588 4.320 0.002 0.000 0.276 102 K C -0.576 175.969 176.600 -0.092 0.000 1.023 102 K CA -0.260 55.926 56.287 -0.167 0.000 0.955 102 K CB 0.659 33.123 32.500 -0.060 0.000 0.975 102 K HN 0.333 nan 8.250 nan 0.000 0.471 103 K N 2.332 122.669 120.400 -0.105 0.000 2.498 103 K HA 0.158 4.479 4.320 0.002 0.000 0.254 103 K C 0.392 176.942 176.600 -0.083 0.000 0.933 103 K CA -0.910 55.332 56.287 -0.075 0.000 0.806 103 K CB 2.133 34.585 32.500 -0.080 0.000 1.301 103 K HN 0.454 nan 8.250 nan 0.000 0.432 104 K N 1.099 121.460 120.400 -0.065 0.000 2.015 104 K HA -0.098 4.223 4.320 0.002 0.000 0.216 104 K C 0.657 177.189 176.600 -0.114 0.000 1.052 104 K CA 1.664 57.913 56.287 -0.064 0.000 0.937 104 K CB -0.043 32.432 32.500 -0.043 0.000 0.719 104 K HN 0.444 nan 8.250 nan 0.000 0.446 105 S N -1.288 114.280 115.700 -0.220 0.000 2.542 105 S HA 0.701 5.172 4.470 0.002 0.000 0.293 105 S C -1.622 172.585 174.600 -0.654 0.000 1.089 105 S CA -0.849 57.093 58.200 -0.429 0.000 0.961 105 S CB 1.477 64.328 63.200 -0.581 0.000 1.062 105 S HN -0.008 nan 8.310 nan 0.000 0.483 106 V N 2.414 121.990 119.914 -0.564 0.000 3.087 106 V HA 0.798 4.919 4.120 0.002 0.000 0.306 106 V C -0.516 175.334 176.094 -0.406 0.000 1.187 106 V CA -0.701 61.266 62.300 -0.556 0.000 0.999 106 V CB 2.203 33.652 31.823 -0.623 0.000 1.049 106 V HN 1.072 nan 8.190 nan 0.000 0.431 107 T N -0.349 113.937 114.554 -0.447 0.000 2.821 107 T HA 0.787 5.138 4.350 0.002 0.000 0.306 107 T C -1.115 173.359 174.700 -0.377 0.000 1.313 107 T CA -0.598 61.360 62.100 -0.237 0.000 1.012 107 T CB 1.823 70.748 68.868 0.095 0.000 1.298 107 T HN 1.733 nan 8.240 nan 0.000 0.502 108 V N 0.616 120.473 119.914 -0.095 0.000 2.532 108 V HA 0.746 4.867 4.120 0.002 0.000 0.294 108 V C -1.177 175.016 176.094 0.165 0.000 1.036 108 V CA -0.740 61.581 62.300 0.036 0.000 0.876 108 V CB 0.575 32.486 31.823 0.147 0.000 1.012 108 V HN 1.034 nan 8.190 nan 0.000 0.432 109 L N 3.362 124.661 121.223 0.127 0.000 2.491 109 L HA 0.823 5.165 4.340 0.002 0.000 0.264 109 L C -0.425 176.529 176.870 0.140 0.000 1.053 109 L CA -0.706 54.203 54.840 0.115 0.000 0.858 109 L CB 1.635 43.736 42.059 0.070 0.000 1.519 109 L HN 0.823 nan 8.230 nan 0.000 0.508 110 D N -0.396 120.071 120.400 0.111 0.000 2.711 110 D HA 0.144 4.786 4.640 0.002 0.000 0.204 110 D C -1.676 174.677 176.300 0.089 0.000 1.257 110 D CA -0.296 53.770 54.000 0.111 0.000 0.808 110 D CB 2.164 43.022 40.800 0.097 0.000 1.780 110 D HN 0.088 nan 8.370 nan 0.000 0.537 111 V N 2.829 122.803 119.914 0.101 0.000 2.372 111 V HA 0.445 4.566 4.120 0.002 0.000 0.261 111 V C 1.462 177.592 176.094 0.060 0.000 1.055 111 V CA -0.270 62.092 62.300 0.103 0.000 0.930 111 V CB 0.903 32.834 31.823 0.180 0.000 1.031 111 V HN 0.583 nan 8.190 nan 0.000 0.479 112 G N 3.366 112.203 108.800 0.061 0.000 2.299 112 G HA2 0.306 4.268 3.960 0.002 0.000 0.256 112 G HA3 0.306 4.268 3.960 0.002 0.000 0.256 112 G C -0.003 174.939 174.900 0.070 0.000 1.259 112 G CA -0.128 45.003 45.100 0.052 0.000 0.943 112 G HN 0.874 nan 8.290 nan 0.000 0.479 113 D N 0.485 120.919 120.400 0.057 0.000 2.848 113 D HA -0.173 4.468 4.640 0.002 0.000 0.245 113 D C 1.268 177.607 176.300 0.064 0.000 1.122 113 D CA 1.029 55.113 54.000 0.141 0.000 0.769 113 D CB -1.178 39.785 40.800 0.271 0.000 1.025 113 D HN 0.658 nan 8.370 nan 0.000 0.423 114 A N 0.018 122.742 122.820 -0.161 0.000 1.878 114 A HA -0.115 4.206 4.320 0.002 0.000 0.213 114 A C 1.781 179.301 177.584 -0.105 0.000 1.192 114 A CA 0.727 52.665 52.037 -0.165 0.000 0.619 114 A CB -0.291 18.420 19.000 -0.481 0.000 0.837 114 A HN 0.375 nan 8.150 nan 0.000 0.446 115 Y N -0.380 119.590 120.300 -0.550 0.000 2.114 115 Y HA -0.169 4.382 4.550 0.002 0.000 0.282 115 Y C 1.499 177.295 175.900 -0.173 0.000 1.165 115 Y CA 0.413 58.258 58.100 -0.425 0.000 1.148 115 Y CB -1.304 36.758 38.460 -0.664 0.000 0.972 115 Y HN 0.336 nan 8.280 nan 0.000 0.504 116 F N 0.349 120.422 119.950 0.204 0.000 2.712 116 F HA 0.075 4.603 4.527 0.002 0.000 0.297 116 F C 1.207 177.088 175.800 0.135 0.000 1.278 116 F CA 0.505 58.598 58.000 0.156 0.000 1.441 116 F CB -0.949 38.110 39.000 0.098 0.000 1.063 116 F HN 0.033 nan 8.300 nan 0.000 0.511 117 S N -2.339 113.531 115.700 0.283 0.000 3.088 117 S HA 0.385 4.857 4.470 0.002 0.000 0.249 117 S C -0.564 174.168 174.600 0.220 0.000 0.877 117 S CA -0.381 57.959 58.200 0.233 0.000 1.184 117 S CB -0.478 62.857 63.200 0.224 0.000 1.170 117 S HN -0.132 nan 8.310 nan 0.000 0.603 118 V N 2.545 122.589 119.914 0.218 0.000 2.577 118 V HA 0.567 4.688 4.120 0.002 0.000 0.303 118 V C -2.922 173.257 176.094 0.141 0.000 1.042 118 V CA -2.042 60.364 62.300 0.176 0.000 0.872 118 V CB 2.029 33.977 31.823 0.208 0.000 0.998 118 V HN 0.118 nan 8.190 nan 0.000 0.423 119 P HA 0.241 nan 4.420 nan 0.000 0.276 119 P C -0.674 176.674 177.300 0.080 0.000 1.243 119 P CA -0.289 62.871 63.100 0.100 0.000 0.768 119 P CB 0.739 32.493 31.700 0.089 0.000 0.856 120 L N 3.495 124.761 121.223 0.073 0.000 2.349 120 L HA 0.326 4.667 4.340 0.002 0.000 0.275 120 L C 0.133 177.029 176.870 0.042 0.000 1.115 120 L CA -0.351 54.507 54.840 0.030 0.000 0.820 120 L CB 0.014 42.067 42.059 -0.010 0.000 1.135 120 L HN 0.250 nan 8.230 nan 0.000 0.445 121 D N 2.783 123.205 120.400 0.038 0.000 2.648 121 D HA -0.119 4.522 4.640 0.002 0.000 0.229 121 D C 1.086 177.436 176.300 0.083 0.000 1.119 121 D CA 0.999 55.038 54.000 0.065 0.000 0.850 121 D CB 0.718 41.561 40.800 0.072 0.000 1.169 121 D HN 0.792 nan 8.370 nan 0.000 0.489 122 E N 2.155 122.396 120.200 0.069 0.000 2.023 122 E HA -0.259 4.092 4.350 0.002 0.000 0.196 122 E C 0.986 177.612 176.600 0.043 0.000 1.003 122 E CA 1.381 57.813 56.400 0.053 0.000 0.809 122 E CB 0.114 29.839 29.700 0.042 0.000 0.755 122 E HN 0.576 nan 8.360 nan 0.000 0.449 123 D N -0.539 119.895 120.400 0.057 0.000 2.271 123 D HA -0.172 4.470 4.640 0.002 0.000 0.207 123 D C 1.466 177.760 176.300 -0.010 0.000 0.983 123 D CA 0.729 54.746 54.000 0.029 0.000 0.878 123 D CB -0.168 40.678 40.800 0.077 0.000 0.920 123 D HN 0.208 nan 8.370 nan 0.000 0.479 124 F N 1.107 121.004 119.950 -0.087 0.000 2.569 124 F HA 0.076 4.604 4.527 0.002 0.000 0.295 124 F C 2.134 177.798 175.800 -0.227 0.000 1.115 124 F CA 0.261 58.204 58.000 -0.096 0.000 1.450 124 F CB 0.209 39.189 39.000 -0.034 0.000 1.107 124 F HN -0.225 nan 8.300 nan 0.000 0.563 125 R N 0.687 121.165 120.500 -0.036 0.000 2.119 125 R HA -0.234 4.108 4.340 0.002 0.000 0.246 125 R C 2.044 178.260 176.300 -0.140 0.000 1.146 125 R CA 1.947 58.018 56.100 -0.049 0.000 0.962 125 R CB -0.584 29.727 30.300 0.018 0.000 0.863 125 R HN 0.305 nan 8.270 nan 0.000 0.442 126 K N 0.096 120.321 120.400 -0.293 0.000 2.077 126 K HA -0.224 4.097 4.320 0.002 0.000 0.213 126 K C 1.938 178.407 176.600 -0.217 0.000 1.051 126 K CA 1.997 58.127 56.287 -0.261 0.000 0.929 126 K CB -0.449 31.794 32.500 -0.429 0.000 0.715 126 K HN 0.272 nan 8.250 nan 0.000 0.451 127 Y N 1.113 121.195 120.300 -0.364 0.000 2.574 127 Y HA -0.103 4.448 4.550 0.003 0.000 0.294 127 Y C 2.257 178.045 175.900 -0.187 0.000 1.142 127 Y CA 1.137 58.926 58.100 -0.518 0.000 1.314 127 Y CB -1.013 36.909 38.460 -0.896 0.000 0.991 127 Y HN 0.185 nan 8.280 nan 0.000 0.555 128 T N -2.386 112.191 114.554 0.038 0.000 3.244 128 T HA 0.575 4.926 4.350 0.002 0.000 0.254 128 T C 0.692 175.691 174.700 0.500 0.000 1.024 128 T CA -0.063 62.190 62.100 0.254 0.000 0.920 128 T CB -0.628 68.286 68.868 0.077 0.000 1.042 128 T HN 0.206 nan 8.240 nan 0.000 0.572 129 A N 1.854 124.918 122.820 0.406 0.000 2.425 129 A HA 0.618 4.940 4.320 0.002 0.000 0.249 129 A C -0.100 177.788 177.584 0.506 0.000 1.084 129 A CA -0.622 51.677 52.037 0.437 0.000 0.781 129 A CB -0.206 18.962 19.000 0.280 0.000 1.019 129 A HN 0.711 nan 8.150 nan 0.000 0.490 130 F N -0.762 119.291 119.950 0.172 0.000 2.692 130 F HA 0.864 5.392 4.527 0.002 0.000 0.320 130 F C -0.440 175.413 175.800 0.087 0.000 1.123 130 F CA -1.188 56.871 58.000 0.099 0.000 0.961 130 F CB 1.059 40.113 39.000 0.091 0.000 1.383 130 F HN 0.351 nan 8.300 nan 0.000 0.483 131 T N 2.459 117.023 114.554 0.018 0.000 2.886 131 T HA 0.680 5.032 4.350 0.002 0.000 0.292 131 T C -0.795 173.894 174.700 -0.019 0.000 1.012 131 T CA -0.521 61.513 62.100 -0.110 0.000 0.982 131 T CB 1.529 70.358 68.868 -0.066 0.000 1.018 131 T HN 0.783 nan 8.240 nan 0.000 0.451 132 I N 1.714 122.253 120.570 -0.051 0.000 2.389 132 I HA 0.674 4.846 4.170 0.002 0.000 0.288 132 I C -2.657 173.451 176.117 -0.015 0.000 0.999 132 I CA -2.670 58.643 61.300 0.021 0.000 1.129 132 I CB 1.932 39.983 38.000 0.084 0.000 1.288 132 I HN 0.316 nan 8.210 nan 0.000 0.444 133 P HA 0.266 nan 4.420 nan 0.000 0.293 133 P C -0.320 176.973 177.300 -0.012 0.000 1.304 133 P CA -0.340 62.753 63.100 -0.011 0.000 0.767 133 P CB 0.912 32.615 31.700 0.007 0.000 1.247 134 S N -1.027 114.665 115.700 -0.014 0.000 2.713 134 S HA 0.252 4.723 4.470 0.002 0.000 0.277 134 S C 1.722 176.317 174.600 -0.007 0.000 1.168 134 S CA -0.710 57.481 58.200 -0.014 0.000 0.994 134 S CB -0.206 62.983 63.200 -0.018 0.000 1.054 134 S HN 0.246 nan 8.310 nan 0.000 0.555 135 I N 2.010 122.575 120.570 -0.009 0.000 2.113 135 I HA -0.226 3.945 4.170 0.002 0.000 0.242 135 I C 1.198 177.314 176.117 -0.001 0.000 1.064 135 I CA 2.172 63.467 61.300 -0.007 0.000 1.320 135 I CB -1.964 36.031 38.000 -0.008 0.000 1.028 135 I HN 0.922 nan 8.210 nan 0.000 0.406 136 N N -0.496 118.204 118.700 -0.000 0.000 2.433 136 N HA 0.093 4.834 4.740 0.002 0.000 0.270 136 N C -0.453 175.060 175.510 0.005 0.000 1.354 136 N CA -0.311 52.741 53.050 0.004 0.000 0.889 136 N CB -0.938 37.551 38.487 0.003 0.000 1.285 136 N HN 0.294 nan 8.380 nan 0.000 0.503 137 N N 1.009 119.711 118.700 0.004 0.000 2.696 137 N HA -0.195 4.546 4.740 0.002 0.000 0.256 137 N C -0.073 175.436 175.510 -0.002 0.000 1.031 137 N CA 0.783 53.834 53.050 0.002 0.000 0.730 137 N CB -0.229 38.265 38.487 0.011 0.000 0.894 137 N HN 0.673 nan 8.380 nan 0.000 0.544 138 E N -0.932 119.264 120.200 -0.007 0.000 2.539 138 E HA 0.075 4.426 4.350 0.002 0.000 0.215 138 E C -0.372 176.220 176.600 -0.014 0.000 0.965 138 E CA 0.459 56.854 56.400 -0.008 0.000 1.019 138 E CB 0.703 30.399 29.700 -0.007 0.000 1.059 138 E HN 0.189 nan 8.360 nan 0.000 0.496 139 T N 3.139 117.682 114.554 -0.018 0.000 2.928 139 T HA 0.465 4.816 4.350 0.002 0.000 0.296 139 T C -2.813 171.867 174.700 -0.033 0.000 1.000 139 T CA -1.272 60.812 62.100 -0.025 0.000 0.989 139 T CB 2.013 70.865 68.868 -0.027 0.000 1.005 139 T HN -0.108 nan 8.240 nan 0.000 0.442 140 P HA 0.186 nan 4.420 nan 0.000 0.263 140 P C 0.504 177.765 177.300 -0.065 0.000 1.168 140 P CA 0.181 63.252 63.100 -0.049 0.000 0.759 140 P CB 0.350 32.018 31.700 -0.052 0.000 0.782 141 G N 2.083 110.839 108.800 -0.074 0.000 2.510 141 G HA2 0.597 4.558 3.960 0.002 0.000 0.280 141 G HA3 0.597 4.558 3.960 0.002 0.000 0.280 141 G C -0.452 174.355 174.900 -0.155 0.000 1.386 141 G CA -0.861 44.181 45.100 -0.096 0.000 1.047 141 G HN 0.572 nan 8.290 nan 0.000 0.527 142 I N -1.106 119.331 120.570 -0.223 0.000 2.406 142 I HA 0.508 4.680 4.170 0.002 0.000 0.290 142 I C -0.217 175.584 176.117 -0.526 0.000 0.999 142 I CA -1.091 59.975 61.300 -0.389 0.000 1.124 142 I CB 1.871 39.565 38.000 -0.510 0.000 1.289 142 I HN 0.100 nan 8.210 nan 0.000 0.441 143 R N 4.721 124.942 120.500 -0.465 0.000 2.390 143 R HA 0.493 4.835 4.340 0.002 0.000 0.291 143 R C -1.435 174.543 176.300 -0.537 0.000 1.070 143 R CA -0.405 55.451 56.100 -0.406 0.000 1.014 143 R CB 0.874 31.040 30.300 -0.224 0.000 1.007 143 R HN 0.583 nan 8.270 nan 0.000 0.466 144 Y N 0.053 120.058 120.300 -0.491 0.000 2.581 144 Y HA 0.247 4.798 4.550 0.002 0.000 0.345 144 Y C -0.036 175.811 175.900 -0.088 0.000 1.036 144 Y CA -0.945 56.888 58.100 -0.445 0.000 1.042 144 Y CB 2.167 40.099 38.460 -0.879 0.000 1.289 144 Y HN 0.477 nan 8.280 nan 0.000 0.471 145 Q N 0.337 120.345 119.800 0.346 0.000 2.379 145 Q HA 0.523 4.864 4.340 0.002 0.000 0.278 145 Q C -2.107 174.115 176.000 0.370 0.000 1.068 145 Q CA -1.081 54.978 55.803 0.428 0.000 0.816 145 Q CB 2.117 30.996 28.738 0.235 0.000 1.387 145 Q HN 0.598 nan 8.270 nan 0.000 0.413 146 Y N 1.669 122.115 120.300 0.244 0.000 2.346 146 Y HA 0.188 4.739 4.550 0.003 0.000 0.330 146 Y C 0.829 176.782 175.900 0.088 0.000 1.178 146 Y CA 0.199 58.388 58.100 0.148 0.000 1.331 146 Y CB 0.913 39.429 38.460 0.093 0.000 1.253 146 Y HN 0.737 nan 8.280 nan 0.000 0.529 147 N N 1.067 119.883 118.700 0.194 0.000 2.171 147 N HA 0.102 4.843 4.740 0.002 0.000 0.212 147 N C -0.734 174.868 175.510 0.153 0.000 1.184 147 N CA 0.312 53.442 53.050 0.134 0.000 0.888 147 N CB 1.457 39.995 38.487 0.085 0.000 1.038 147 N HN 0.358 nan 8.380 nan 0.000 0.517 148 V N 0.635 120.693 119.914 0.239 0.000 3.158 148 V HA 0.394 4.516 4.120 0.002 0.000 0.311 148 V C -1.065 175.187 176.094 0.263 0.000 1.181 148 V CA -0.884 61.567 62.300 0.252 0.000 1.054 148 V CB 2.274 34.288 31.823 0.318 0.000 1.085 148 V HN -0.189 nan 8.190 nan 0.000 0.446 149 L N 5.929 127.242 121.223 0.151 0.000 2.562 149 L HA 0.310 4.652 4.340 0.002 0.000 0.271 149 L C -2.029 174.846 176.870 0.009 0.000 1.167 149 L CA -0.891 53.944 54.840 -0.009 0.000 0.917 149 L CB -0.090 41.859 42.059 -0.182 0.000 1.187 149 L HN 0.523 nan 8.230 nan 0.000 0.482 150 P HA 0.123 nan 4.420 nan 0.000 0.279 150 P C -1.186 176.098 177.300 -0.028 0.000 1.252 150 P CA -0.743 62.191 63.100 -0.277 0.000 0.811 150 P CB 0.803 31.985 31.700 -0.863 0.000 1.035 151 Q N 0.213 120.052 119.800 0.066 0.000 2.390 151 Q HA 0.515 4.856 4.340 0.002 0.000 0.249 151 Q C 0.664 176.736 176.000 0.120 0.000 0.996 151 Q CA -0.114 55.767 55.803 0.129 0.000 0.899 151 Q CB 0.705 29.484 28.738 0.068 0.000 1.216 151 Q HN 0.878 nan 8.270 nan 0.000 0.465 152 G N 2.276 111.182 108.800 0.178 0.000 2.559 152 G HA2 -0.161 3.801 3.960 0.002 0.000 0.202 152 G HA3 -0.161 3.801 3.960 0.002 0.000 0.202 152 G C -1.060 174.044 174.900 0.340 0.000 0.992 152 G CA -0.913 44.326 45.100 0.231 0.000 0.764 152 G HN 0.537 nan 8.290 nan 0.000 0.525 153 W N 3.730 125.026 121.300 -0.006 0.000 2.390 153 W HA 0.595 5.256 4.660 0.003 0.000 0.312 153 W C 1.513 177.908 176.519 -0.206 0.000 1.123 153 W CA -0.888 56.363 57.345 -0.157 0.000 1.202 153 W CB 1.118 30.349 29.460 -0.382 0.000 1.251 153 W HN 0.143 nan 8.180 nan 0.000 0.511 154 K N 2.711 122.785 120.400 -0.543 0.000 2.360 154 K HA -0.053 4.268 4.320 0.002 0.000 0.201 154 K C 1.478 177.415 176.600 -1.106 0.000 1.046 154 K CA 1.566 57.477 56.287 -0.627 0.000 0.945 154 K CB -0.299 31.942 32.500 -0.431 0.000 0.750 154 K HN 0.622 nan 8.250 nan 0.000 0.464 155 G N 0.601 108.213 108.800 -1.980 0.000 2.683 155 G HA2 -0.080 3.881 3.960 0.002 0.000 0.213 155 G HA3 -0.080 3.881 3.960 0.002 0.000 0.213 155 G C 1.168 175.346 174.900 -1.202 0.000 1.142 155 G CA 0.076 43.746 45.100 -2.384 0.000 0.793 155 G HN 0.256 nan 8.290 nan 0.000 0.534 156 S N 1.876 117.140 115.700 -0.726 0.000 2.380 156 S HA -0.089 4.382 4.470 0.002 0.000 0.217 156 S C 0.350 174.633 174.600 -0.529 0.000 1.036 156 S CA 1.631 59.499 58.200 -0.554 0.000 1.050 156 S CB -0.905 61.896 63.200 -0.664 0.000 1.016 156 S HN 0.332 nan 8.310 nan 0.000 0.419 157 P HA -0.239 nan 4.420 nan 0.000 0.219 157 P C 1.239 178.455 177.300 -0.140 0.000 1.158 157 P CA 2.122 65.144 63.100 -0.129 0.000 0.895 157 P CB -0.213 31.431 31.700 -0.094 0.000 0.792 158 A N -0.000 122.660 122.820 -0.267 0.000 1.855 158 A HA -0.139 4.182 4.320 0.002 0.000 0.215 158 A C 2.397 179.892 177.584 -0.149 0.000 1.191 158 A CA 1.620 53.532 52.037 -0.208 0.000 0.613 158 A CB -1.317 17.526 19.000 -0.262 0.000 0.829 158 A HN 0.038 nan 8.150 nan 0.000 0.442 159 I N -1.212 119.237 120.570 -0.201 0.000 2.163 159 I HA -0.239 3.932 4.170 0.002 0.000 0.243 159 I C 2.366 178.444 176.117 -0.066 0.000 1.085 159 I CA 1.582 62.819 61.300 -0.105 0.000 1.347 159 I CB -1.548 36.401 38.000 -0.085 0.000 1.044 159 I HN 0.441 nan 8.210 nan 0.000 0.408 160 F N 2.119 121.956 119.950 -0.189 0.000 2.010 160 F HA -0.292 4.237 4.527 0.002 0.000 0.296 160 F C 2.795 178.554 175.800 -0.069 0.000 1.146 160 F CA 1.991 59.926 58.000 -0.108 0.000 1.181 160 F CB -0.624 38.346 39.000 -0.049 0.000 0.965 160 F HN 0.113 nan 8.300 nan 0.000 0.480 161 Q N -0.534 119.312 119.800 0.076 0.000 2.197 161 Q HA -0.289 4.052 4.340 0.002 0.000 0.211 161 Q C 2.401 178.299 176.000 -0.171 0.000 0.993 161 Q CA 2.117 57.890 55.803 -0.051 0.000 0.883 161 Q CB -0.717 28.011 28.738 -0.017 0.000 0.916 161 Q HN 0.487 nan 8.270 nan 0.000 0.418 162 S N -0.150 115.465 115.700 -0.142 0.000 2.387 162 S HA -0.101 4.371 4.470 0.002 0.000 0.226 162 S C 1.980 176.472 174.600 -0.179 0.000 1.026 162 S CA 1.254 59.379 58.200 -0.125 0.000 0.972 162 S CB -0.037 63.119 63.200 -0.074 0.000 0.814 162 S HN 0.348 nan 8.310 nan 0.000 0.477 163 S N 1.287 116.841 115.700 -0.245 0.000 2.406 163 S HA -0.017 4.454 4.470 0.002 0.000 0.228 163 S C 1.755 176.130 174.600 -0.375 0.000 1.020 163 S CA 1.290 59.324 58.200 -0.277 0.000 0.965 163 S CB -0.398 62.647 63.200 -0.258 0.000 0.798 163 S HN 0.564 nan 8.310 nan 0.000 0.488 164 M N 2.866 122.164 119.600 -0.503 0.000 2.086 164 M HA -0.121 4.360 4.480 0.002 0.000 0.261 164 M C 2.253 178.386 176.300 -0.277 0.000 1.067 164 M CA 2.159 57.182 55.300 -0.461 0.000 1.116 164 M CB -1.368 30.916 32.600 -0.527 0.000 1.348 164 M HN 0.412 nan 8.290 nan 0.000 0.407 165 T N -2.310 112.118 114.554 -0.210 0.000 2.881 165 T HA -0.125 4.227 4.350 0.002 0.000 0.270 165 T C 1.838 176.450 174.700 -0.146 0.000 1.068 165 T CA 1.531 63.551 62.100 -0.135 0.000 1.131 165 T CB -0.519 68.293 68.868 -0.092 0.000 0.871 165 T HN 0.505 nan 8.240 nan 0.000 0.479 166 K N 0.429 120.712 120.400 -0.196 0.000 2.155 166 K HA 0.222 4.544 4.320 0.002 0.000 0.203 166 K C 2.144 178.557 176.600 -0.311 0.000 1.052 166 K CA 0.979 57.140 56.287 -0.209 0.000 0.948 166 K CB -0.208 32.167 32.500 -0.208 0.000 0.728 166 K HN 0.402 nan 8.250 nan 0.000 0.448 167 I N 0.889 121.208 120.570 -0.418 0.000 2.439 167 I HA -0.202 3.969 4.170 0.002 0.000 0.251 167 I C 1.779 177.771 176.117 -0.208 0.000 1.139 167 I CA 0.958 61.894 61.300 -0.606 0.000 1.438 167 I CB 0.040 37.624 38.000 -0.693 0.000 1.085 167 I HN 0.103 nan 8.210 nan 0.000 0.427 168 L N 0.107 121.266 121.223 -0.107 0.000 2.492 168 L HA -0.050 4.291 4.340 0.002 0.000 0.223 168 L C 2.325 179.243 176.870 0.079 0.000 1.132 168 L CA 0.503 55.371 54.840 0.046 0.000 0.850 168 L CB -0.461 41.605 42.059 0.011 0.000 0.966 168 L HN 0.295 nan 8.230 nan 0.000 0.454 169 E N 1.287 121.490 120.200 0.005 0.000 2.085 169 E HA -0.208 4.144 4.350 0.002 0.000 0.194 169 E C -0.572 176.049 176.600 0.035 0.000 0.994 169 E CA 1.360 57.766 56.400 0.009 0.000 0.801 169 E CB -0.380 29.304 29.700 -0.027 0.000 0.743 169 E HN 0.308 nan 8.360 nan 0.000 0.453 170 P HA -0.123 nan 4.420 nan 0.000 0.214 170 P C 1.076 178.383 177.300 0.012 0.000 1.162 170 P CA 1.013 64.142 63.100 0.047 0.000 0.879 170 P CB -0.198 31.567 31.700 0.107 0.000 0.786 171 F N 0.929 120.800 119.950 -0.132 0.000 2.216 171 F HA -0.147 4.381 4.527 0.002 0.000 0.300 171 F C 2.008 177.760 175.800 -0.079 0.000 1.085 171 F CA 1.443 59.341 58.000 -0.169 0.000 1.326 171 F CB -0.125 38.754 39.000 -0.203 0.000 1.027 171 F HN -0.238 nan 8.300 nan 0.000 0.497 172 K N 0.325 120.805 120.400 0.134 0.000 2.365 172 K HA -0.123 4.199 4.320 0.002 0.000 0.197 172 K C 2.103 178.678 176.600 -0.041 0.000 1.042 172 K CA 0.703 57.033 56.287 0.071 0.000 0.987 172 K CB -0.002 32.558 32.500 0.099 0.000 0.779 172 K HN 0.276 nan 8.250 nan 0.000 0.484 173 K N 0.296 120.659 120.400 -0.062 0.000 2.128 173 K HA -0.043 4.278 4.320 0.002 0.000 0.202 173 K C 1.723 178.259 176.600 -0.108 0.000 1.050 173 K CA 0.798 57.045 56.287 -0.066 0.000 0.966 173 K CB 0.220 32.695 32.500 -0.042 0.000 0.759 173 K HN 0.090 nan 8.250 nan 0.000 0.454 174 Q N 0.145 119.847 119.800 -0.164 0.000 2.369 174 Q HA 0.013 4.354 4.340 0.002 0.000 0.206 174 Q C -0.233 175.611 176.000 -0.259 0.000 0.963 174 Q CA 0.599 56.285 55.803 -0.196 0.000 0.894 174 Q CB 0.346 28.955 28.738 -0.216 0.000 0.965 174 Q HN 0.191 nan 8.270 nan 0.000 0.475 175 N N 0.389 118.895 118.700 -0.324 0.000 2.757 175 N HA 0.114 4.856 4.740 0.002 0.000 0.296 175 N C -2.226 173.190 175.510 -0.158 0.000 1.874 175 N CA -0.968 51.897 53.050 -0.308 0.000 0.885 175 N CB 1.061 39.202 38.487 -0.576 0.000 1.242 175 N HN 0.113 nan 8.380 nan 0.000 0.488 176 P HA -0.046 nan 4.420 nan 0.000 0.225 176 P C 0.095 177.378 177.300 -0.028 0.000 1.148 176 P CA 0.969 64.037 63.100 -0.052 0.000 0.779 176 P CB 0.541 32.214 31.700 -0.045 0.000 0.780 177 D N -0.503 119.877 120.400 -0.035 0.000 2.340 177 D HA 0.096 4.737 4.640 0.002 0.000 0.220 177 D C 0.529 176.838 176.300 0.015 0.000 1.039 177 D CA 0.427 54.421 54.000 -0.009 0.000 0.866 177 D CB -0.103 40.687 40.800 -0.016 0.000 0.913 177 D HN 0.234 nan 8.370 nan 0.000 0.523 178 I N 0.709 121.289 120.570 0.018 0.000 2.412 178 I HA 0.154 4.325 4.170 0.002 0.000 0.296 178 I C -0.052 176.117 176.117 0.087 0.000 0.987 178 I CA -1.417 59.923 61.300 0.067 0.000 1.180 178 I CB 1.918 39.978 38.000 0.100 0.000 1.340 178 I HN -0.257 nan 8.210 nan 0.000 0.455 179 V N 5.303 125.285 119.914 0.114 0.000 2.435 179 V HA 0.714 4.835 4.120 0.002 0.000 0.290 179 V C -0.416 175.791 176.094 0.188 0.000 1.030 179 V CA -0.429 61.949 62.300 0.130 0.000 0.881 179 V CB 1.228 33.149 31.823 0.163 0.000 0.983 179 V HN 0.539 nan 8.190 nan 0.000 0.445 180 I N 5.176 125.832 120.570 0.144 0.000 2.498 180 I HA 0.452 4.624 4.170 0.002 0.000 0.290 180 I C -1.348 174.859 176.117 0.151 0.000 1.032 180 I CA -0.566 60.849 61.300 0.191 0.000 1.073 180 I CB 2.204 40.286 38.000 0.137 0.000 1.251 180 I HN 0.593 nan 8.210 nan 0.000 0.426 181 Y N 4.863 125.257 120.300 0.156 0.000 2.369 181 Y HA 0.302 4.853 4.550 0.002 0.000 0.337 181 Y C 0.049 176.097 175.900 0.247 0.000 0.961 181 Y CA -0.529 57.659 58.100 0.148 0.000 1.186 181 Y CB 1.469 39.938 38.460 0.015 0.000 1.139 181 Y HN 0.472 nan 8.280 nan 0.000 0.494 182 Q N 3.079 123.059 119.800 0.301 0.000 2.307 182 Q HA 0.435 4.776 4.340 0.002 0.000 0.262 182 Q C -1.883 174.325 176.000 0.346 0.000 0.961 182 Q CA -1.020 54.956 55.803 0.290 0.000 0.882 182 Q CB 1.976 30.804 28.738 0.149 0.000 1.264 182 Q HN 0.707 nan 8.270 nan 0.000 0.446 183 Y N 6.103 126.543 120.300 0.234 0.000 2.488 183 Y HA 0.316 4.867 4.550 0.002 0.000 0.330 183 Y C -0.068 175.929 175.900 0.161 0.000 1.013 183 Y CA -0.470 57.732 58.100 0.170 0.000 1.304 183 Y CB 0.685 39.230 38.460 0.141 0.000 1.098 183 Y HN 0.973 nan 8.280 nan 0.000 0.498 184 M N 1.145 120.726 119.600 -0.030 0.000 7.319 184 M HA -0.330 4.152 4.480 0.002 0.000 0.290 184 M C 0.928 177.474 176.300 0.409 0.000 0.480 184 M CA 2.438 57.820 55.300 0.137 0.000 1.311 184 M CB -1.529 31.045 32.600 -0.042 0.000 0.421 184 M HN 0.732 nan 8.290 nan 0.000 0.466 185 D N -0.135 120.426 120.400 0.268 0.000 2.398 185 D HA 0.175 4.817 4.640 0.002 0.000 0.210 185 D C 0.120 176.556 176.300 0.225 0.000 1.094 185 D CA 0.390 54.569 54.000 0.298 0.000 0.839 185 D CB -0.306 40.547 40.800 0.088 0.000 0.963 185 D HN 0.528 nan 8.370 nan 0.000 0.506 186 D N 0.973 121.523 120.400 0.249 0.000 2.365 186 D HA 0.228 4.870 4.640 0.002 0.000 0.237 186 D C -0.427 176.087 176.300 0.356 0.000 1.190 186 D CA -0.300 53.874 54.000 0.291 0.000 0.867 186 D CB 0.419 41.410 40.800 0.318 0.000 1.050 186 D HN 0.069 nan 8.370 nan 0.000 0.491 187 L N 3.627 125.022 121.223 0.285 0.000 2.343 187 L HA 0.423 4.764 4.340 0.002 0.000 0.275 187 L C -0.855 176.179 176.870 0.275 0.000 1.056 187 L CA -1.210 53.789 54.840 0.264 0.000 0.804 187 L CB 1.225 43.373 42.059 0.147 0.000 1.203 187 L HN 0.459 nan 8.230 nan 0.000 0.440 188 Y N 2.531 122.868 120.300 0.063 0.000 2.322 188 Y HA 0.555 5.106 4.550 0.002 0.000 0.324 188 Y C -1.327 174.523 175.900 -0.083 0.000 1.027 188 Y CA -0.905 57.110 58.100 -0.142 0.000 1.179 188 Y CB 1.335 39.489 38.460 -0.510 0.000 1.136 188 Y HN 0.170 nan 8.280 nan 0.000 0.449 189 V N 5.819 125.550 119.914 -0.305 0.000 2.398 189 V HA 0.874 4.996 4.120 0.002 0.000 0.286 189 V C 0.295 176.189 176.094 -0.335 0.000 1.026 189 V CA -0.230 61.968 62.300 -0.170 0.000 0.868 189 V CB 1.217 32.989 31.823 -0.085 0.000 0.982 189 V HN 0.992 nan 8.190 nan 0.000 0.443 190 G N 2.687 111.410 108.800 -0.129 0.000 2.571 190 G HA2 0.800 4.762 3.960 0.002 0.000 0.304 190 G HA3 0.800 4.762 3.960 0.002 0.000 0.304 190 G C -0.753 174.200 174.900 0.089 0.000 1.314 190 G CA -0.223 44.811 45.100 -0.109 0.000 0.975 190 G HN 1.042 nan 8.290 nan 0.000 0.485 191 S N -0.433 115.317 115.700 0.082 0.000 2.588 191 S HA 0.480 4.952 4.470 0.002 0.000 0.269 191 S C -1.194 173.425 174.600 0.031 0.000 1.157 191 S CA -0.830 57.432 58.200 0.104 0.000 0.824 191 S CB 2.262 65.590 63.200 0.213 0.000 1.126 191 S HN 0.346 nan 8.310 nan 0.000 0.464 192 D N 1.124 121.544 120.400 0.034 0.000 2.587 192 D HA 0.330 4.972 4.640 0.002 0.000 0.233 192 D C -0.035 176.280 176.300 0.024 0.000 1.213 192 D CA 0.060 54.065 54.000 0.010 0.000 0.827 192 D CB 0.100 40.904 40.800 0.008 0.000 1.006 192 D HN 0.398 nan 8.370 nan 0.000 0.490 193 L N 0.671 121.928 121.223 0.056 0.000 2.416 193 L HA 0.192 4.533 4.340 0.002 0.000 0.262 193 L C 1.050 177.952 176.870 0.053 0.000 1.093 193 L CA -0.887 53.994 54.840 0.067 0.000 0.801 193 L CB 0.902 43.029 42.059 0.112 0.000 1.191 193 L HN -0.173 nan 8.230 nan 0.000 0.459 194 E N 1.325 121.554 120.200 0.048 0.000 2.442 194 E HA -0.029 4.322 4.350 0.002 0.000 0.262 194 E C 1.207 177.840 176.600 0.055 0.000 1.004 194 E CA -0.100 56.323 56.400 0.038 0.000 0.928 194 E CB 0.724 30.444 29.700 0.034 0.000 0.937 194 E HN 0.377 nan 8.360 nan 0.000 0.446 195 I N 1.756 122.345 120.570 0.032 0.000 2.367 195 I HA -0.257 3.914 4.170 0.002 0.000 0.256 195 I C 1.834 177.999 176.117 0.080 0.000 1.132 195 I CA 1.931 63.252 61.300 0.035 0.000 1.397 195 I CB -1.521 36.490 38.000 0.019 0.000 1.074 195 I HN 0.573 nan 8.210 nan 0.000 0.435 196 G N -0.333 108.509 108.800 0.070 0.000 2.510 196 G HA2 -0.105 3.857 3.960 0.002 0.000 0.212 196 G HA3 -0.105 3.857 3.960 0.002 0.000 0.212 196 G C 1.520 176.468 174.900 0.081 0.000 1.151 196 G CA -0.086 45.057 45.100 0.071 0.000 0.817 196 G HN 0.371 nan 8.290 nan 0.000 0.534 197 Q N -0.245 119.601 119.800 0.077 0.000 2.096 197 Q HA -0.177 4.165 4.340 0.002 0.000 0.204 197 Q C 2.135 178.186 176.000 0.086 0.000 0.982 197 Q CA 1.572 57.415 55.803 0.067 0.000 0.850 197 Q CB -0.272 28.500 28.738 0.056 0.000 0.901 197 Q HN 0.660 nan 8.270 nan 0.000 0.422 198 H N 0.958 120.041 119.070 0.021 0.000 2.280 198 H HA -0.190 4.367 4.556 0.002 0.000 0.294 198 H C 2.067 177.414 175.328 0.033 0.000 1.064 198 H CA 2.392 58.453 56.048 0.022 0.000 1.208 198 H CB -0.068 29.700 29.762 0.010 0.000 1.365 198 H HN -0.045 nan 8.280 nan 0.000 0.511 199 R N -0.149 120.447 120.500 0.160 0.000 2.267 199 R HA -0.144 4.198 4.340 0.002 0.000 0.259 199 R C 2.084 178.401 176.300 0.029 0.000 1.192 199 R CA 2.075 58.227 56.100 0.087 0.000 1.013 199 R CB -0.875 29.487 30.300 0.103 0.000 0.877 199 R HN 0.489 nan 8.270 nan 0.000 0.474 200 T N 0.217 114.787 114.554 0.026 0.000 2.851 200 T HA 0.007 4.359 4.350 0.002 0.000 0.262 200 T C 1.468 176.179 174.700 0.018 0.000 1.043 200 T CA 0.838 62.953 62.100 0.025 0.000 1.140 200 T CB -0.015 68.871 68.868 0.029 0.000 0.872 200 T HN 0.114 nan 8.240 nan 0.000 0.446 201 K N 1.137 121.529 120.400 -0.013 0.000 2.026 201 K HA 0.052 4.374 4.320 0.002 0.000 0.208 201 K C 2.186 178.797 176.600 0.017 0.000 1.048 201 K CA 0.830 57.133 56.287 0.027 0.000 0.929 201 K CB -0.824 31.656 32.500 -0.032 0.000 0.713 201 K HN 0.216 nan 8.250 nan 0.000 0.439 202 I N 2.204 122.709 120.570 -0.109 0.000 2.315 202 I HA -0.265 3.906 4.170 0.002 0.000 0.251 202 I C 1.847 177.948 176.117 -0.027 0.000 1.125 202 I CA 1.549 62.791 61.300 -0.098 0.000 1.392 202 I CB -0.097 37.844 38.000 -0.097 0.000 1.065 202 I HN 0.239 nan 8.210 nan 0.000 0.424 203 E N -0.601 119.603 120.200 0.007 0.000 2.060 203 E HA -0.212 4.140 4.350 0.002 0.000 0.189 203 E C 2.056 178.688 176.600 0.053 0.000 0.974 203 E CA 0.916 57.334 56.400 0.030 0.000 0.808 203 E CB -0.212 29.510 29.700 0.036 0.000 0.768 203 E HN 0.513 nan 8.360 nan 0.000 0.453 204 E N 0.873 121.122 120.200 0.081 0.000 2.160 204 E HA -0.213 4.139 4.350 0.002 0.000 0.195 204 E C 1.990 178.697 176.600 0.177 0.000 0.991 204 E CA 0.696 57.181 56.400 0.141 0.000 0.810 204 E CB 0.109 29.913 29.700 0.173 0.000 0.742 204 E HN 0.140 nan 8.360 nan 0.000 0.466 205 L N 1.021 122.286 121.223 0.070 0.000 2.034 205 L HA -0.066 4.275 4.340 0.002 0.000 0.203 205 L C 2.507 179.328 176.870 -0.081 0.000 1.074 205 L CA 1.634 56.337 54.840 -0.229 0.000 0.748 205 L CB -0.924 40.793 42.059 -0.569 0.000 0.905 205 L HN 0.166 nan 8.230 nan 0.000 0.439 206 R N -0.221 120.250 120.500 -0.049 0.000 2.185 206 R HA -0.264 4.078 4.340 0.002 0.000 0.247 206 R C 1.951 178.274 176.300 0.038 0.000 1.159 206 R CA 1.865 57.962 56.100 -0.004 0.000 0.988 206 R CB -0.017 30.289 30.300 0.010 0.000 0.871 206 R HN 0.414 nan 8.270 nan 0.000 0.458 207 Q N -1.150 118.689 119.800 0.065 0.000 2.425 207 Q HA -0.073 4.268 4.340 0.002 0.000 0.204 207 Q C 1.206 177.294 176.000 0.146 0.000 0.933 207 Q CA 0.933 56.788 55.803 0.087 0.000 0.939 207 Q CB 0.050 28.837 28.738 0.081 0.000 1.044 207 Q HN 0.457 nan 8.270 nan 0.000 0.513 208 H N -1.003 118.103 119.070 0.060 0.000 2.448 208 H HA 0.122 4.680 4.556 0.002 0.000 0.292 208 H C 1.266 176.724 175.328 0.216 0.000 1.035 208 H CA 1.110 57.240 56.048 0.138 0.000 1.349 208 H CB 0.178 30.011 29.762 0.118 0.000 1.425 208 H HN 0.229 nan 8.280 nan 0.000 0.539 209 L N -0.360 120.873 121.223 0.018 0.000 2.044 209 L HA -0.093 4.248 4.340 0.002 0.000 0.205 209 L C 2.348 179.254 176.870 0.061 0.000 1.075 209 L CA 0.872 55.706 54.840 -0.010 0.000 0.747 209 L CB -0.516 41.546 42.059 0.005 0.000 0.903 209 L HN 0.218 nan 8.230 nan 0.000 0.435 210 L N -0.286 120.967 121.223 0.050 0.000 2.081 210 L HA -0.235 4.106 4.340 0.002 0.000 0.212 210 L C 2.782 179.657 176.870 0.008 0.000 1.080 210 L CA 1.419 56.284 54.840 0.040 0.000 0.754 210 L CB -0.535 41.545 42.059 0.034 0.000 0.893 210 L HN 0.186 nan 8.230 nan 0.000 0.433 211 R N -1.497 118.987 120.500 -0.028 0.000 2.189 211 R HA -0.152 4.190 4.340 0.002 0.000 0.223 211 R C 1.408 177.512 176.300 -0.327 0.000 1.092 211 R CA 1.265 57.260 56.100 -0.174 0.000 0.989 211 R CB -0.203 29.979 30.300 -0.196 0.000 0.876 211 R HN 0.417 nan 8.270 nan 0.000 0.457 212 W N -0.565 120.668 121.300 -0.111 0.000 3.239 212 W HA 0.245 4.907 4.660 0.003 0.000 0.348 212 W C 1.045 177.536 176.519 -0.046 0.000 1.183 212 W CA 0.456 57.742 57.345 -0.098 0.000 1.819 212 W CB 0.851 30.204 29.460 -0.179 0.000 1.091 212 W HN 0.247 nan 8.180 nan 0.000 0.629 213 G N 0.286 109.164 108.800 0.129 0.000 2.175 213 G HA2 -0.282 3.680 3.960 0.002 0.000 0.244 213 G HA3 -0.282 3.680 3.960 0.002 0.000 0.244 213 G C 0.023 174.996 174.900 0.122 0.000 0.982 213 G CA -0.378 44.789 45.100 0.111 0.000 0.641 213 G HN 0.101 nan 8.290 nan 0.000 0.527 214 L N 2.721 124.020 121.223 0.127 0.000 2.295 214 L HA 0.354 4.695 4.340 0.002 0.000 0.288 214 L C 1.010 177.936 176.870 0.093 0.000 1.079 214 L CA -0.470 54.442 54.840 0.120 0.000 0.830 214 L CB 0.770 42.893 42.059 0.107 0.000 1.200 214 L HN 0.086 nan 8.230 nan 0.000 0.438 215 T N 1.681 116.292 114.554 0.095 0.000 2.795 215 T HA 0.138 4.490 4.350 0.002 0.000 0.314 215 T C 0.491 175.233 174.700 0.070 0.000 1.069 215 T CA 0.155 62.301 62.100 0.075 0.000 1.071 215 T CB 0.524 69.437 68.868 0.076 0.000 0.988 215 T HN 0.621 nan 8.240 nan 0.000 0.543 216 T N 2.699 117.287 114.554 0.057 0.000 3.446 216 T HA 0.307 4.659 4.350 0.002 0.000 0.289 216 T C -2.691 172.037 174.700 0.046 0.000 1.203 216 T CA -0.981 61.151 62.100 0.053 0.000 1.645 216 T CB 0.684 69.579 68.868 0.046 0.000 0.841 216 T HN 0.302 nan 8.240 nan 0.000 0.617 217 P HA 0.124 nan 4.420 nan 0.000 0.265 217 P C 0.581 177.902 177.300 0.035 0.000 1.187 217 P CA -0.118 63.004 63.100 0.037 0.000 0.766 217 P CB 0.611 32.331 31.700 0.035 0.000 0.820 218 D N 1.519 121.938 120.400 0.032 0.000 2.392 218 D HA -0.084 4.558 4.640 0.002 0.000 0.228 218 D C 0.169 176.484 176.300 0.026 0.000 1.003 218 D CA 0.841 54.860 54.000 0.033 0.000 0.917 218 D CB 0.012 40.831 40.800 0.031 0.000 0.890 218 D HN 0.409 nan 8.370 nan 0.000 0.532 219 K N 1.516 121.927 120.400 0.018 0.000 3.006 219 K HA 0.055 4.376 4.320 0.002 0.000 0.265 219 K C -0.091 176.497 176.600 -0.019 0.000 1.279 219 K CA -0.031 56.255 56.287 -0.001 0.000 1.229 219 K CB 0.024 32.523 32.500 -0.001 0.000 1.555 219 K HN 0.061 nan 8.250 nan 0.000 0.300 220 K N -1.203 119.194 120.400 -0.006 0.000 2.443 220 K HA 0.342 4.663 4.320 0.002 0.000 0.251 220 K C -0.724 175.895 176.600 0.032 0.000 0.972 220 K CA -0.930 55.355 56.287 -0.003 0.000 0.833 220 K CB 0.671 33.209 32.500 0.063 0.000 1.317 220 K HN -0.014 nan 8.250 nan 0.000 0.441 221 H N 1.616 120.804 119.070 0.197 0.000 3.191 221 H HA 0.023 4.581 4.556 0.002 0.000 0.261 221 H C -0.775 174.729 175.328 0.293 0.000 1.013 221 H CA 0.510 56.732 56.048 0.290 0.000 1.457 221 H CB 0.476 30.549 29.762 0.518 0.000 1.535 221 H HN 0.531 nan 8.280 nan 0.000 0.518 222 Q N 3.744 123.739 119.800 0.325 0.000 2.341 222 Q HA 0.137 4.478 4.340 0.002 0.000 0.268 222 Q C 0.163 176.287 176.000 0.207 0.000 1.013 222 Q CA -0.843 55.105 55.803 0.242 0.000 0.798 222 Q CB 0.780 29.606 28.738 0.147 0.000 1.253 222 Q HN 0.695 nan 8.270 nan 0.000 0.457 223 K N 3.231 123.775 120.400 0.241 0.000 2.938 223 K HA -0.232 4.090 4.320 0.002 0.000 0.250 223 K C -1.298 175.308 176.600 0.011 0.000 0.939 223 K CA 1.383 57.760 56.287 0.151 0.000 0.694 223 K CB -0.504 32.052 32.500 0.094 0.000 1.267 223 K HN 0.742 nan 8.250 nan 0.000 0.483 224 E N 0.009 120.144 120.200 -0.107 0.000 2.103 224 E HA 0.115 4.467 4.350 0.002 0.000 0.254 224 E C -1.900 174.113 176.600 -0.979 0.000 0.940 224 E CA -2.185 54.015 56.400 -0.333 0.000 0.771 224 E CB 1.131 30.781 29.700 -0.083 0.000 1.153 224 E HN 0.106 nan 8.360 nan 0.000 0.428 225 P HA -0.204 nan 4.420 nan 0.000 0.220 225 P C -2.036 174.960 177.300 -0.507 0.000 1.155 225 P CA 1.252 64.026 63.100 -0.545 0.000 0.880 225 P CB -0.595 30.997 31.700 -0.181 0.000 0.790 226 P HA 0.104 nan 4.420 nan 0.000 0.238 226 P C -0.655 176.516 177.300 -0.216 0.000 1.794 226 P CA -0.106 62.966 63.100 -0.046 0.000 1.088 226 P CB -0.906 30.834 31.700 0.068 0.000 1.923 227 F N 1.512 121.396 119.950 -0.110 0.000 2.484 227 F HA 0.155 4.683 4.527 0.002 0.000 0.360 227 F C 1.104 176.751 175.800 -0.254 0.000 1.101 227 F CA -0.024 57.702 58.000 -0.457 0.000 1.251 227 F CB 0.371 39.251 39.000 -0.199 0.000 1.132 227 F HN 0.043 nan 8.300 nan 0.000 0.570 228 L N 3.952 125.089 121.223 -0.143 0.000 2.335 228 L HA 0.243 4.584 4.340 0.002 0.000 0.268 228 L C -1.231 175.930 176.870 0.485 0.000 1.037 228 L CA -0.433 54.613 54.840 0.344 0.000 0.895 228 L CB 0.515 42.869 42.059 0.491 0.000 1.266 228 L HN 0.673 nan 8.230 nan 0.000 0.439 229 W N 6.497 127.931 121.300 0.223 0.000 2.600 229 W HA 0.460 5.122 4.660 0.002 0.000 0.325 229 W C 0.266 176.905 176.519 0.200 0.000 1.034 229 W CA -0.779 56.679 57.345 0.189 0.000 1.226 229 W CB 1.272 30.809 29.460 0.127 0.000 1.379 229 W HN 0.362 nan 8.180 nan 0.000 0.466 230 M N 5.262 124.649 119.600 -0.356 0.000 2.682 230 M HA -0.199 4.282 4.480 0.002 0.000 0.196 230 M C 0.992 177.171 176.300 -0.200 0.000 0.542 230 M CA 1.761 56.785 55.300 -0.460 0.000 0.593 230 M CB -2.510 29.532 32.600 -0.929 0.000 2.183 230 M HN 1.439 nan 8.290 nan 0.000 0.663 231 G N -0.612 108.130 108.800 -0.096 0.000 2.182 231 G HA2 -0.263 3.698 3.960 0.002 0.000 0.248 231 G HA3 -0.263 3.698 3.960 0.002 0.000 0.248 231 G C -0.469 174.314 174.900 -0.195 0.000 1.042 231 G CA 0.539 45.557 45.100 -0.137 0.000 0.775 231 G HN 0.620 nan 8.290 nan 0.000 0.501 232 Y N -1.183 119.203 120.300 0.142 0.000 2.638 232 Y HA 0.665 5.216 4.550 0.002 0.000 0.339 232 Y C 0.352 176.365 175.900 0.188 0.000 1.084 232 Y CA -1.220 56.994 58.100 0.191 0.000 1.068 232 Y CB 1.596 40.157 38.460 0.169 0.000 1.294 232 Y HN 0.071 nan 8.280 nan 0.000 0.480 233 E N 2.009 122.401 120.200 0.320 0.000 2.346 233 E HA 0.379 4.730 4.350 0.002 0.000 0.239 233 E C -1.501 175.104 176.600 0.010 0.000 0.943 233 E CA -0.273 56.187 56.400 0.101 0.000 0.751 233 E CB 0.647 30.312 29.700 -0.058 0.000 1.241 233 E HN 0.409 nan 8.360 nan 0.000 0.423 234 L N 3.962 125.313 121.223 0.213 0.000 2.315 234 L HA 0.297 4.639 4.340 0.002 0.000 0.283 234 L C 0.403 177.453 176.870 0.301 0.000 1.089 234 L CA -0.014 55.031 54.840 0.342 0.000 0.833 234 L CB 0.060 42.383 42.059 0.441 0.000 1.170 234 L HN 0.520 nan 8.230 nan 0.000 0.442 235 H N 3.887 123.198 119.070 0.401 0.000 2.760 235 H HA 0.256 4.813 4.556 0.002 0.000 0.301 235 H C -1.317 174.206 175.328 0.324 0.000 1.498 235 H CA -1.597 54.612 56.048 0.269 0.000 1.525 235 H CB 0.774 30.645 29.762 0.183 0.000 1.771 235 H HN 0.390 nan 8.280 nan 0.000 0.827 236 P HA -0.131 nan 4.420 nan 0.000 0.217 236 P C 0.167 177.652 177.300 0.307 0.000 1.151 236 P CA 1.672 64.923 63.100 0.251 0.000 0.828 236 P CB 0.402 32.189 31.700 0.145 0.000 0.788 237 D N -1.899 118.740 120.400 0.397 0.000 2.582 237 D HA 0.109 4.750 4.640 0.002 0.000 0.246 237 D C 0.292 176.878 176.300 0.477 0.000 1.334 237 D CA -0.105 54.174 54.000 0.465 0.000 0.805 237 D CB 0.379 41.334 40.800 0.258 0.000 1.087 237 D HN 0.149 nan 8.370 nan 0.000 0.499 238 K N 0.300 120.988 120.400 0.479 0.000 2.533 238 K HA 0.508 4.829 4.320 0.002 0.000 0.284 238 K C -0.868 175.816 176.600 0.140 0.000 1.025 238 K CA -0.730 55.627 56.287 0.118 0.000 0.900 238 K CB 1.850 34.482 32.500 0.220 0.000 1.519 238 K HN 0.202 nan 8.250 nan 0.000 0.432 239 W N -0.277 120.930 121.300 -0.155 0.000 3.217 239 W HA 0.602 5.263 4.660 0.002 0.000 0.323 239 W C -1.238 175.253 176.519 -0.047 0.000 1.216 239 W CA -0.902 56.385 57.345 -0.098 0.000 1.194 239 W CB 1.063 30.432 29.460 -0.152 0.000 1.397 239 W HN 0.702 nan 8.180 nan 0.000 0.537 240 T N -0.629 113.973 114.554 0.079 0.000 2.812 240 T HA 0.630 4.981 4.350 0.002 0.000 0.294 240 T C -0.387 174.483 174.700 0.283 0.000 1.159 240 T CA -0.648 61.417 62.100 -0.059 0.000 1.008 240 T CB 1.405 70.235 68.868 -0.063 0.000 1.289 240 T HN 1.025 nan 8.240 nan 0.000 0.514 241 V N -0.628 119.372 119.914 0.144 0.000 2.644 241 V HA 0.580 4.701 4.120 0.002 0.000 0.295 241 V C -0.033 176.154 176.094 0.155 0.000 1.053 241 V CA -0.876 61.522 62.300 0.162 0.000 0.987 241 V CB 0.848 32.701 31.823 0.049 0.000 1.006 241 V HN 1.007 nan 8.190 nan 0.000 0.472 242 Q N 3.221 123.117 119.800 0.161 0.000 2.373 242 Q HA 0.324 4.665 4.340 0.002 0.000 0.255 242 Q C -2.258 173.829 176.000 0.144 0.000 0.980 242 Q CA -1.321 54.564 55.803 0.137 0.000 0.882 242 Q CB 0.325 29.125 28.738 0.103 0.000 1.249 242 Q HN 0.680 nan 8.270 nan 0.000 0.438 243 P HA -0.174 nan 4.420 nan 0.000 0.255 243 P C -1.055 176.311 177.300 0.111 0.000 1.141 243 P CA 0.977 64.141 63.100 0.107 0.000 0.767 243 P CB 0.119 31.864 31.700 0.076 0.000 0.726 244 I N 4.453 125.102 120.570 0.132 0.000 2.330 244 I HA 0.216 4.388 4.170 0.002 0.000 0.286 244 I C -0.810 175.353 176.117 0.078 0.000 1.025 244 I CA -0.850 60.531 61.300 0.136 0.000 1.197 244 I CB 0.875 39.006 38.000 0.219 0.000 1.358 244 I HN -0.082 nan 8.210 nan 0.000 0.467 245 V N 8.324 128.271 119.914 0.055 0.000 2.328 245 V HA 0.303 4.425 4.120 0.002 0.000 0.278 245 V C 0.025 176.143 176.094 0.040 0.000 1.021 245 V CA -0.615 61.707 62.300 0.037 0.000 0.838 245 V CB 1.178 33.017 31.823 0.027 0.000 0.999 245 V HN 0.515 nan 8.190 nan 0.000 0.447 246 L N 7.975 129.223 121.223 0.042 0.000 2.417 246 L HA 0.409 4.750 4.340 0.002 0.000 0.268 246 L C -1.730 175.194 176.870 0.090 0.000 1.158 246 L CA -1.271 53.607 54.840 0.064 0.000 0.819 246 L CB -0.164 41.928 42.059 0.055 0.000 1.112 246 L HN 0.445 nan 8.230 nan 0.000 0.458 247 P HA 0.092 nan 4.420 nan 0.000 0.271 247 P C -0.878 176.554 177.300 0.219 0.000 1.226 247 P CA -0.279 62.916 63.100 0.157 0.000 0.765 247 P CB 1.128 32.962 31.700 0.223 0.000 0.835 248 E N 4.436 124.668 120.200 0.054 0.000 2.101 248 E HA 0.314 4.665 4.350 0.002 0.000 0.260 248 E C -0.785 175.689 176.600 -0.210 0.000 0.897 248 E CA -0.649 55.756 56.400 0.008 0.000 0.744 248 E CB 0.508 30.219 29.700 0.017 0.000 1.140 248 E HN 0.437 nan 8.360 nan 0.000 0.419 249 K N 2.802 122.888 120.400 -0.524 0.000 2.536 249 K HA 0.369 4.691 4.320 0.002 0.000 0.269 249 K C -0.117 176.042 176.600 -0.735 0.000 0.965 249 K CA -0.721 55.167 56.287 -0.664 0.000 0.860 249 K CB 1.214 33.252 32.500 -0.770 0.000 1.423 249 K HN 0.188 nan 8.250 nan 0.000 0.438 250 D N 0.934 121.066 120.400 -0.447 0.000 2.077 250 D HA -0.136 4.506 4.640 0.002 0.000 0.196 250 D C 0.442 176.539 176.300 -0.337 0.000 0.986 250 D CA 1.110 54.938 54.000 -0.286 0.000 0.829 250 D CB -0.404 40.296 40.800 -0.166 0.000 0.983 250 D HN 0.511 nan 8.370 nan 0.000 0.453 251 S N -0.841 114.646 115.700 -0.353 0.000 2.442 251 S HA 0.469 4.941 4.470 0.002 0.000 0.297 251 S C -1.033 173.388 174.600 -0.297 0.000 1.131 251 S CA -1.040 57.028 58.200 -0.220 0.000 1.092 251 S CB 0.496 63.632 63.200 -0.106 0.000 0.998 251 S HN 0.264 nan 8.310 nan 0.000 0.478 252 W N 2.085 123.379 121.300 -0.010 0.000 2.433 252 W HA 0.525 5.187 4.660 0.003 0.000 0.315 252 W C 0.840 177.352 176.519 -0.010 0.000 1.087 252 W CA -0.578 56.760 57.345 -0.011 0.000 1.205 252 W CB 1.513 30.967 29.460 -0.011 0.000 1.288 252 W HN 0.809 nan 8.180 nan 0.000 0.504 253 T N -1.494 113.196 114.554 0.226 0.000 2.944 253 T HA 0.347 4.698 4.350 0.002 0.000 0.284 253 T C 0.824 175.603 174.700 0.130 0.000 1.010 253 T CA -0.784 61.394 62.100 0.129 0.000 1.025 253 T CB 1.351 70.262 68.868 0.071 0.000 1.079 253 T HN 0.213 nan 8.240 nan 0.000 0.516 254 V N 1.929 121.889 119.914 0.076 0.000 2.215 254 V HA -0.264 3.857 4.120 0.002 0.000 0.249 254 V C 3.005 179.132 176.094 0.055 0.000 1.054 254 V CA 2.481 64.811 62.300 0.051 0.000 1.012 254 V CB -1.138 30.702 31.823 0.029 0.000 0.639 254 V HN 1.073 nan 8.190 nan 0.000 0.448 255 N N 0.090 118.819 118.700 0.049 0.000 2.096 255 N HA -0.288 4.454 4.740 0.002 0.000 0.195 255 N C 1.602 177.155 175.510 0.072 0.000 1.017 255 N CA 2.311 55.388 53.050 0.044 0.000 0.870 255 N CB -0.401 38.105 38.487 0.032 0.000 1.024 255 N HN 0.522 nan 8.380 nan 0.000 0.434 256 D N 0.538 121.012 120.400 0.122 0.000 2.149 256 D HA -0.115 4.527 4.640 0.002 0.000 0.198 256 D C 2.058 178.484 176.300 0.209 0.000 0.990 256 D CA 0.813 54.943 54.000 0.216 0.000 0.839 256 D CB -0.100 40.911 40.800 0.351 0.000 0.948 256 D HN 0.495 nan 8.370 nan 0.000 0.460 257 I N 0.221 120.857 120.570 0.110 0.000 2.406 257 I HA -0.202 3.970 4.170 0.002 0.000 0.249 257 I C 2.537 178.638 176.117 -0.027 0.000 1.122 257 I CA 0.230 61.509 61.300 -0.035 0.000 1.431 257 I CB -0.203 37.744 38.000 -0.089 0.000 1.087 257 I HN 0.047 nan 8.210 nan 0.000 0.424 258 C N 1.057 120.359 119.300 0.004 0.000 2.388 258 C HA -0.229 4.233 4.460 0.002 0.000 0.277 258 C C 2.855 177.850 174.990 0.007 0.000 1.210 258 C CA 1.140 60.159 59.018 0.002 0.000 1.743 258 C CB -0.986 26.759 27.740 0.008 0.000 2.047 258 C HN 0.455 nan 8.230 nan 0.000 0.458 259 K N 0.174 120.589 120.400 0.025 0.000 2.059 259 K HA -0.258 4.063 4.320 0.002 0.000 0.212 259 K C 1.906 178.523 176.600 0.028 0.000 1.050 259 K CA 1.858 58.161 56.287 0.028 0.000 0.927 259 K CB -0.422 32.109 32.500 0.051 0.000 0.714 259 K HN 0.416 nan 8.250 nan 0.000 0.447 260 L N 0.460 121.699 121.223 0.026 0.000 1.994 260 L HA -0.147 4.194 4.340 0.002 0.000 0.208 260 L C 2.037 178.897 176.870 -0.017 0.000 1.071 260 L CA 1.464 56.304 54.840 -0.001 0.000 0.745 260 L CB -0.401 41.601 42.059 -0.095 0.000 0.892 260 L HN -0.014 nan 8.230 nan 0.000 0.431 261 V N 0.171 120.067 119.914 -0.031 0.000 2.379 261 V HA -0.135 3.987 4.120 0.002 0.000 0.245 261 V C 2.635 178.741 176.094 0.020 0.000 1.044 261 V CA 1.531 63.820 62.300 -0.019 0.000 1.036 261 V CB -1.506 30.298 31.823 -0.031 0.000 0.664 261 V HN 0.650 nan 8.190 nan 0.000 0.453 262 G N 0.083 108.896 108.800 0.021 0.000 2.631 262 G HA2 -0.366 3.595 3.960 0.002 0.000 0.219 262 G HA3 -0.366 3.595 3.960 0.002 0.000 0.219 262 G C 1.648 176.594 174.900 0.078 0.000 1.214 262 G CA 1.456 46.578 45.100 0.037 0.000 0.785 262 G HN 0.455 nan 8.290 nan 0.000 0.596 263 K N -0.176 120.263 120.400 0.065 0.000 2.063 263 K HA 0.021 4.343 4.320 0.002 0.000 0.208 263 K C 2.624 179.329 176.600 0.175 0.000 1.048 263 K CA 1.059 57.417 56.287 0.119 0.000 0.928 263 K CB -0.339 32.207 32.500 0.076 0.000 0.713 263 K HN 0.305 nan 8.250 nan 0.000 0.442 264 L N 1.164 122.445 121.223 0.097 0.000 2.127 264 L HA -0.227 4.115 4.340 0.002 0.000 0.211 264 L C 1.990 178.921 176.870 0.101 0.000 1.089 264 L CA 0.862 55.745 54.840 0.073 0.000 0.757 264 L CB -0.492 41.577 42.059 0.017 0.000 0.899 264 L HN 0.249 nan 8.230 nan 0.000 0.434 265 N N -0.517 118.257 118.700 0.124 0.000 2.135 265 N HA -0.218 4.523 4.740 0.002 0.000 0.186 265 N C 1.571 177.191 175.510 0.184 0.000 1.027 265 N CA 1.146 54.273 53.050 0.128 0.000 0.849 265 N CB -0.408 38.154 38.487 0.124 0.000 1.002 265 N HN 0.485 nan 8.380 nan 0.000 0.425 266 W N 2.297 123.620 121.300 0.038 0.000 2.331 266 W HA -0.213 4.449 4.660 0.002 0.000 0.291 266 W C 1.707 178.281 176.519 0.091 0.000 1.214 266 W CA 1.703 59.073 57.345 0.042 0.000 1.228 266 W CB -0.023 29.440 29.460 0.004 0.000 1.135 266 W HN 0.035 nan 8.180 nan 0.000 0.537 267 A N 0.653 123.549 122.820 0.127 0.000 1.929 267 A HA -0.200 4.121 4.320 0.002 0.000 0.216 267 A C 2.058 179.701 177.584 0.099 0.000 1.176 267 A CA 2.130 54.249 52.037 0.138 0.000 0.628 267 A CB -1.279 17.849 19.000 0.212 0.000 0.816 267 A HN 0.376 nan 8.150 nan 0.000 0.444 268 S N 0.082 115.819 115.700 0.062 0.000 2.419 268 S HA -0.326 4.145 4.470 0.002 0.000 0.235 268 S C 1.991 176.571 174.600 -0.032 0.000 1.019 268 S CA 1.525 59.738 58.200 0.022 0.000 0.982 268 S CB -0.661 62.546 63.200 0.011 0.000 0.789 268 S HN 0.732 nan 8.310 nan 0.000 0.490 269 Q N 0.060 119.830 119.800 -0.050 0.000 2.217 269 Q HA -0.185 4.156 4.340 0.002 0.000 0.209 269 Q C 1.787 177.810 176.000 0.038 0.000 0.988 269 Q CA 1.919 57.711 55.803 -0.019 0.000 0.878 269 Q CB -0.114 28.550 28.738 -0.123 0.000 0.909 269 Q HN 0.678 nan 8.270 nan 0.000 0.424 270 I N -1.776 118.762 120.570 -0.054 0.000 4.578 270 I HA 0.154 4.326 4.170 0.002 0.000 0.312 270 I C -0.642 175.328 176.117 -0.244 0.000 1.224 270 I CA -0.319 60.892 61.300 -0.148 0.000 1.318 270 I CB 0.507 38.328 38.000 -0.299 0.000 1.388 270 I HN -0.020 nan 8.210 nan 0.000 0.461 271 Y N 5.002 125.256 120.300 -0.077 0.000 2.465 271 Y HA 0.338 4.890 4.550 0.002 0.000 0.331 271 Y C -1.990 173.874 175.900 -0.059 0.000 1.102 271 Y CA -2.121 55.941 58.100 -0.063 0.000 1.358 271 Y CB -0.290 38.142 38.460 -0.048 0.000 1.213 271 Y HN 0.146 nan 8.280 nan 0.000 0.525 272 P HA 0.207 nan 4.420 nan 0.000 0.284 272 P C 0.452 177.780 177.300 0.047 0.000 1.292 272 P CA 0.109 63.228 63.100 0.032 0.000 0.800 272 P CB 1.249 32.962 31.700 0.021 0.000 1.188 273 G N -0.551 108.262 108.800 0.022 0.000 2.186 273 G HA2 -0.223 3.738 3.960 0.002 0.000 0.266 273 G HA3 -0.223 3.738 3.960 0.002 0.000 0.266 273 G C 0.412 175.317 174.900 0.009 0.000 0.982 273 G CA -0.107 45.003 45.100 0.017 0.000 0.670 273 G HN 0.462 nan 8.290 nan 0.000 0.533 274 I N 0.309 120.888 120.570 0.015 0.000 2.692 274 I HA 0.274 4.446 4.170 0.002 0.000 0.284 274 I C 0.725 176.841 176.117 -0.001 0.000 1.159 274 I CA 0.765 62.069 61.300 0.006 0.000 1.423 274 I CB 0.639 38.653 38.000 0.022 0.000 1.380 274 I HN 0.133 nan 8.210 nan 0.000 0.580 275 K N 4.627 125.018 120.400 -0.014 0.000 2.468 275 K HA 0.494 4.816 4.320 0.002 0.000 0.252 275 K C -0.166 176.415 176.600 -0.031 0.000 0.932 275 K CA -0.526 55.749 56.287 -0.021 0.000 0.794 275 K CB 2.941 35.423 32.500 -0.031 0.000 1.241 275 K HN 0.454 nan 8.250 nan 0.000 0.428 276 V N -0.310 119.585 119.914 -0.031 0.000 3.261 276 V HA 0.222 4.344 4.120 0.002 0.000 0.330 276 V C 1.339 177.405 176.094 -0.048 0.000 1.461 276 V CA -0.204 62.070 62.300 -0.043 0.000 1.127 276 V CB 0.384 32.187 31.823 -0.033 0.000 1.044 276 V HN 0.756 nan 8.190 nan 0.000 0.499 277 R N 0.464 120.936 120.500 -0.046 0.000 2.073 277 R HA -0.097 4.245 4.340 0.002 0.000 0.234 277 R C 2.306 178.574 176.300 -0.053 0.000 1.134 277 R CA 2.377 58.448 56.100 -0.048 0.000 0.952 277 R CB -0.088 30.183 30.300 -0.048 0.000 0.850 277 R HN 0.565 nan 8.270 nan 0.000 0.433 278 Q N 0.301 120.066 119.800 -0.059 0.000 2.049 278 Q HA -0.118 4.223 4.340 0.002 0.000 0.198 278 Q C 2.326 178.280 176.000 -0.077 0.000 0.971 278 Q CA 1.290 57.055 55.803 -0.063 0.000 0.833 278 Q CB -0.301 28.400 28.738 -0.063 0.000 0.896 278 Q HN 0.366 nan 8.270 nan 0.000 0.434 279 L N 1.105 122.272 121.223 -0.093 0.000 2.043 279 L HA -0.253 4.088 4.340 0.002 0.000 0.212 279 L C 2.526 179.335 176.870 -0.102 0.000 1.075 279 L CA 1.890 56.657 54.840 -0.122 0.000 0.752 279 L CB -0.506 41.470 42.059 -0.138 0.000 0.891 279 L HN 0.264 nan 8.230 nan 0.000 0.432 280 S N -1.365 114.291 115.700 -0.074 0.000 2.436 280 S HA -0.174 4.297 4.470 0.002 0.000 0.228 280 S C 1.959 176.529 174.600 -0.049 0.000 1.014 280 S CA 0.581 58.747 58.200 -0.057 0.000 0.950 280 S CB -0.268 62.907 63.200 -0.043 0.000 0.784 280 S HN 0.315 nan 8.310 nan 0.000 0.504 281 K N 1.183 121.554 120.400 -0.050 0.000 2.211 281 K HA 0.020 4.342 4.320 0.002 0.000 0.204 281 K C 1.812 178.389 176.600 -0.038 0.000 1.047 281 K CA 1.175 57.438 56.287 -0.041 0.000 0.935 281 K CB -0.432 32.044 32.500 -0.041 0.000 0.728 281 K HN 0.461 nan 8.250 nan 0.000 0.452 282 L N 0.668 121.862 121.223 -0.049 0.000 2.265 282 L HA -0.150 4.191 4.340 0.002 0.000 0.215 282 L C 1.876 178.728 176.870 -0.030 0.000 1.117 282 L CA 0.679 55.493 54.840 -0.043 0.000 0.782 282 L CB -0.263 41.757 42.059 -0.064 0.000 0.914 282 L HN 0.209 nan 8.230 nan 0.000 0.441 283 L N -0.788 120.416 121.223 -0.031 0.000 2.599 283 L HA 0.023 4.364 4.340 0.002 0.000 0.230 283 L C 1.088 177.949 176.870 -0.015 0.000 1.141 283 L CA -0.129 54.699 54.840 -0.021 0.000 0.877 283 L CB -0.386 41.660 42.059 -0.022 0.000 1.009 283 L HN 0.187 nan 8.230 nan 0.000 0.447 284 R N 1.355 121.845 120.500 -0.017 0.000 2.734 284 R HA 0.324 4.666 4.340 0.002 0.000 0.266 284 R C 0.541 176.837 176.300 -0.008 0.000 1.044 284 R CA 0.820 56.913 56.100 -0.012 0.000 1.128 284 R CB 0.023 30.315 30.300 -0.014 0.000 1.010 284 R HN 0.253 nan 8.270 nan 0.000 0.461 285 G N 0.976 109.773 108.800 -0.005 0.000 2.733 285 G HA2 -0.232 3.730 3.960 0.002 0.000 0.686 285 G HA3 -0.232 3.730 3.960 0.002 0.000 0.686 285 G C -0.722 174.177 174.900 -0.001 0.000 1.373 285 G CA -0.665 44.434 45.100 -0.003 0.000 0.838 285 G HN 0.511 nan 8.290 nan 0.000 0.588 286 T N 3.113 117.667 114.554 0.000 0.000 2.780 286 T HA 0.567 4.919 4.350 0.002 0.000 0.294 286 T C 0.433 175.134 174.700 0.002 0.000 0.949 286 T CA 0.028 62.128 62.100 0.001 0.000 1.074 286 T CB 0.713 69.582 68.868 0.002 0.000 0.910 286 T HN 0.604 nan 8.240 nan 0.000 0.501 287 K N 1.365 121.767 120.400 0.003 0.000 2.482 287 K HA 0.740 5.061 4.320 0.002 0.000 0.257 287 K C -0.505 176.098 176.600 0.005 0.000 0.969 287 K CA -1.004 55.286 56.287 0.005 0.000 0.842 287 K CB 2.427 34.931 32.500 0.006 0.000 1.359 287 K HN 0.585 nan 8.250 nan 0.000 0.441 288 A N 1.218 124.042 122.820 0.006 0.000 2.287 288 A HA 0.269 4.591 4.320 0.002 0.000 0.273 288 A C 0.994 178.583 177.584 0.009 0.000 1.091 288 A CA -0.302 51.738 52.037 0.005 0.000 0.817 288 A CB 0.072 19.074 19.000 0.003 0.000 1.069 288 A HN 0.659 nan 8.150 nan 0.000 0.492 289 L N 0.566 121.793 121.223 0.007 0.000 2.131 289 L HA -0.117 4.224 4.340 0.002 0.000 0.210 289 L C 2.424 179.303 176.870 0.016 0.000 1.092 289 L CA 2.452 57.298 54.840 0.011 0.000 0.759 289 L CB -0.748 41.313 42.059 0.005 0.000 0.903 289 L HN 0.890 nan 8.230 nan 0.000 0.435 290 T N -4.600 109.961 114.554 0.011 0.000 3.054 290 T HA 0.078 4.429 4.350 0.002 0.000 0.255 290 T C 0.751 175.460 174.700 0.016 0.000 1.035 290 T CA -0.393 61.714 62.100 0.011 0.000 0.941 290 T CB -0.273 68.596 68.868 0.001 0.000 1.026 290 T HN 0.200 nan 8.240 nan 0.000 0.533 291 E N 2.358 122.568 120.200 0.017 0.000 2.341 291 E HA 0.199 4.551 4.350 0.002 0.000 0.256 291 E C -0.544 176.076 176.600 0.033 0.000 1.125 291 E CA -0.323 56.089 56.400 0.020 0.000 0.939 291 E CB 0.192 29.902 29.700 0.016 0.000 0.991 291 E HN 0.193 nan 8.360 nan 0.000 0.458 292 V N 6.555 126.489 119.914 0.034 0.000 2.585 292 V HA 0.073 4.194 4.120 0.002 0.000 0.296 292 V C 0.468 176.596 176.094 0.057 0.000 1.035 292 V CA 0.233 62.564 62.300 0.051 0.000 1.084 292 V CB 0.575 32.419 31.823 0.036 0.000 0.953 292 V HN 0.599 nan 8.190 nan 0.000 0.483 293 I N 7.313 127.934 120.570 0.085 0.000 2.498 293 I HA 0.536 4.708 4.170 0.002 0.000 0.290 293 I C -2.235 173.939 176.117 0.096 0.000 1.032 293 I CA -2.429 58.913 61.300 0.070 0.000 1.073 293 I CB 2.660 40.690 38.000 0.049 0.000 1.251 293 I HN 0.491 nan 8.210 nan 0.000 0.426 294 P HA 0.033 nan 4.420 nan 0.000 0.269 294 P C -0.557 176.781 177.300 0.062 0.000 1.252 294 P CA -0.339 62.806 63.100 0.076 0.000 0.780 294 P CB 0.781 32.509 31.700 0.046 0.000 0.829 295 L N 4.144 125.426 121.223 0.098 0.000 2.584 295 L HA 0.039 4.381 4.340 0.002 0.000 0.272 295 L C 1.063 177.934 176.870 0.001 0.000 1.195 295 L CA 0.951 55.800 54.840 0.015 0.000 0.920 295 L CB -0.525 41.559 42.059 0.042 0.000 1.173 295 L HN 0.409 nan 8.230 nan 0.000 0.489 296 T N 2.680 117.215 114.554 -0.032 0.000 2.766 296 T HA 0.088 4.440 4.350 0.002 0.000 0.295 296 T C 1.144 175.829 174.700 -0.025 0.000 1.024 296 T CA -0.168 61.917 62.100 -0.024 0.000 1.018 296 T CB 0.725 69.573 68.868 -0.033 0.000 1.002 296 T HN 0.782 nan 8.240 nan 0.000 0.532 297 E N 1.118 121.307 120.200 -0.018 0.000 2.028 297 E HA -0.015 4.336 4.350 0.002 0.000 0.190 297 E C 2.188 178.772 176.600 -0.027 0.000 0.984 297 E CA 1.327 57.718 56.400 -0.016 0.000 0.800 297 E CB -0.234 29.459 29.700 -0.011 0.000 0.758 297 E HN 0.668 nan 8.360 nan 0.000 0.448 298 E N 0.424 120.605 120.200 -0.032 0.000 2.160 298 E HA -0.123 4.228 4.350 0.002 0.000 0.195 298 E C 1.807 178.377 176.600 -0.050 0.000 0.991 298 E CA 1.311 57.688 56.400 -0.038 0.000 0.810 298 E CB -0.260 29.417 29.700 -0.039 0.000 0.742 298 E HN 0.300 nan 8.360 nan 0.000 0.466 299 A N 0.424 123.208 122.820 -0.061 0.000 1.970 299 A HA -0.110 4.211 4.320 0.002 0.000 0.216 299 A C 2.039 179.569 177.584 -0.090 0.000 1.170 299 A CA 1.237 53.223 52.037 -0.086 0.000 0.645 299 A CB -0.276 18.656 19.000 -0.114 0.000 0.816 299 A HN 0.146 nan 8.150 nan 0.000 0.447 300 E N -0.170 119.991 120.200 -0.066 0.000 2.209 300 E HA -0.156 4.195 4.350 0.002 0.000 0.196 300 E C 1.777 178.354 176.600 -0.039 0.000 0.993 300 E CA 0.720 57.093 56.400 -0.046 0.000 0.819 300 E CB -0.180 29.511 29.700 -0.015 0.000 0.745 300 E HN 0.428 nan 8.360 nan 0.000 0.477 301 L N 0.723 121.922 121.223 -0.040 0.000 2.005 301 L HA -0.137 4.205 4.340 0.002 0.000 0.207 301 L C 1.811 178.655 176.870 -0.044 0.000 1.072 301 L CA 1.947 56.766 54.840 -0.035 0.000 0.744 301 L CB -0.873 41.165 42.059 -0.034 0.000 0.895 301 L HN 0.255 nan 8.230 nan 0.000 0.433 302 E N -0.146 120.020 120.200 -0.056 0.000 2.005 302 E HA -0.278 4.074 4.350 0.002 0.000 0.198 302 E C 2.122 178.680 176.600 -0.070 0.000 1.010 302 E CA 1.191 57.553 56.400 -0.063 0.000 0.825 302 E CB -0.445 29.212 29.700 -0.073 0.000 0.769 302 E HN 0.336 nan 8.360 nan 0.000 0.456 303 L N 0.893 122.058 121.223 -0.097 0.000 2.123 303 L HA -0.305 4.036 4.340 0.002 0.000 0.217 303 L C 2.116 178.950 176.870 -0.060 0.000 1.081 303 L CA 2.362 57.136 54.840 -0.110 0.000 0.772 303 L CB -0.720 41.238 42.059 -0.168 0.000 0.890 303 L HN 0.137 nan 8.230 nan 0.000 0.437 304 A N -1.030 121.765 122.820 -0.042 0.000 1.861 304 A HA -0.119 4.203 4.320 0.002 0.000 0.212 304 A C 2.071 179.636 177.584 -0.032 0.000 1.199 304 A CA 0.816 52.839 52.037 -0.023 0.000 0.613 304 A CB -0.536 18.456 19.000 -0.013 0.000 0.846 304 A HN 0.428 nan 8.150 nan 0.000 0.446 305 E N 1.115 121.293 120.200 -0.036 0.000 2.048 305 E HA -0.231 4.120 4.350 0.002 0.000 0.202 305 E C 1.797 178.369 176.600 -0.046 0.000 1.021 305 E CA 1.697 58.075 56.400 -0.037 0.000 0.825 305 E CB -0.440 29.238 29.700 -0.037 0.000 0.756 305 E HN 0.567 nan 8.360 nan 0.000 0.454 306 N N 0.482 119.150 118.700 -0.054 0.000 2.104 306 N HA -0.196 4.545 4.740 0.002 0.000 0.190 306 N C 1.996 177.452 175.510 -0.089 0.000 1.024 306 N CA 1.021 54.030 53.050 -0.068 0.000 0.853 306 N CB -0.498 37.950 38.487 -0.066 0.000 1.008 306 N HN 0.188 nan 8.380 nan 0.000 0.424 307 R N 1.072 121.531 120.500 -0.068 0.000 2.159 307 R HA -0.143 4.198 4.340 0.002 0.000 0.237 307 R C 1.717 177.973 176.300 -0.073 0.000 1.131 307 R CA 1.259 57.320 56.100 -0.065 0.000 0.982 307 R CB 0.035 30.318 30.300 -0.029 0.000 0.868 307 R HN 0.090 nan 8.270 nan 0.000 0.453 308 E N 0.185 120.348 120.200 -0.061 0.000 2.158 308 E HA -0.083 4.268 4.350 0.002 0.000 0.191 308 E C 1.626 178.185 176.600 -0.069 0.000 0.982 308 E CA 0.881 57.250 56.400 -0.052 0.000 0.823 308 E CB 0.073 29.752 29.700 -0.035 0.000 0.766 308 E HN 0.276 nan 8.360 nan 0.000 0.468 309 I N 0.150 120.664 120.570 -0.092 0.000 2.202 309 I HA -0.183 3.988 4.170 0.002 0.000 0.242 309 I C 1.735 177.712 176.117 -0.234 0.000 1.091 309 I CA 0.771 62.007 61.300 -0.106 0.000 1.368 309 I CB -0.909 37.036 38.000 -0.092 0.000 1.058 309 I HN 0.187 nan 8.210 nan 0.000 0.410 310 L N 0.692 121.686 121.223 -0.381 0.000 2.465 310 L HA -0.058 4.284 4.340 0.002 0.000 0.224 310 L C 2.335 179.033 176.870 -0.287 0.000 1.145 310 L CA 1.237 55.695 54.840 -0.636 0.000 0.834 310 L CB -1.019 40.721 42.059 -0.531 0.000 0.944 310 L HN 0.191 nan 8.230 nan 0.000 0.451 311 K N 0.326 120.639 120.400 -0.145 0.000 2.148 311 K HA -0.065 4.256 4.320 0.002 0.000 0.204 311 K C 0.184 176.776 176.600 -0.014 0.000 1.050 311 K CA 0.923 57.174 56.287 -0.060 0.000 0.942 311 K CB 0.209 32.683 32.500 -0.042 0.000 0.724 311 K HN 0.314 nan 8.250 nan 0.000 0.446 312 E N 2.838 123.040 120.200 0.003 0.000 2.261 312 E HA 0.156 4.507 4.350 0.002 0.000 0.239 312 E C -2.402 174.285 176.600 0.146 0.000 0.991 312 E CA -2.011 54.420 56.400 0.052 0.000 0.847 312 E CB 0.915 30.634 29.700 0.033 0.000 1.223 312 E HN 0.264 nan 8.360 nan 0.000 0.446 313 P HA -0.121 nan 4.420 nan 0.000 0.264 313 P C -0.049 177.333 177.300 0.137 0.000 1.173 313 P CA 0.268 63.518 63.100 0.250 0.000 0.761 313 P CB 0.777 32.565 31.700 0.147 0.000 0.794 314 V N 0.517 120.434 119.914 0.005 0.000 3.182 314 V HA 0.837 4.958 4.120 0.002 0.000 0.311 314 V C -0.499 175.519 176.094 -0.126 0.000 1.221 314 V CA -0.813 61.443 62.300 -0.074 0.000 1.060 314 V CB 1.729 33.405 31.823 -0.245 0.000 1.164 314 V HN 0.960 nan 8.190 nan 0.000 0.466 315 H N -1.368 117.478 119.070 -0.373 0.000 3.037 315 H HA 0.872 5.429 4.556 0.002 0.000 0.355 315 H C -0.353 174.571 175.328 -0.675 0.000 1.263 315 H CA -0.437 55.311 56.048 -0.500 0.000 1.129 315 H CB 1.670 31.250 29.762 -0.303 0.000 1.861 315 H HN 1.099 nan 8.280 nan 0.000 0.546 316 G N 0.410 108.430 108.800 -1.300 0.000 2.441 316 G HA2 0.506 4.467 3.960 0.002 0.000 0.334 316 G HA3 0.506 4.467 3.960 0.002 0.000 0.334 316 G C -1.103 173.281 174.900 -0.860 0.000 1.161 316 G CA -0.527 43.745 45.100 -1.380 0.000 0.935 316 G HN 0.578 nan 8.290 nan 0.000 0.488 317 V N -0.083 119.664 119.914 -0.279 0.000 3.267 317 V HA 0.766 4.887 4.120 0.002 0.000 0.317 317 V C -0.820 175.273 176.094 -0.003 0.000 1.131 317 V CA -0.913 61.311 62.300 -0.127 0.000 1.031 317 V CB 1.677 33.488 31.823 -0.019 0.000 1.159 317 V HN 0.607 nan 8.190 nan 0.000 0.454 318 Y N 0.671 121.153 120.300 0.304 0.000 2.565 318 Y HA 0.504 5.056 4.550 0.002 0.000 0.325 318 Y C -0.448 175.604 175.900 0.252 0.000 1.221 318 Y CA -0.199 58.074 58.100 0.288 0.000 1.316 318 Y CB 0.855 39.444 38.460 0.215 0.000 1.404 318 Y HN 0.634 nan 8.280 nan 0.000 0.527 319 Y N 1.753 122.239 120.300 0.310 0.000 2.446 319 Y HA 0.493 5.045 4.550 0.002 0.000 0.338 319 Y C -1.347 174.613 175.900 0.101 0.000 1.055 319 Y CA -1.250 56.928 58.100 0.130 0.000 1.101 319 Y CB 1.204 39.757 38.460 0.154 0.000 1.221 319 Y HN 0.639 nan 8.280 nan 0.000 0.460 320 D N 5.423 125.385 120.400 -0.730 0.000 2.863 320 D HA 0.273 4.914 4.640 0.002 0.000 0.245 320 D C -2.757 172.986 176.300 -0.928 0.000 1.211 320 D CA -2.342 51.269 54.000 -0.648 0.000 0.888 320 D CB 2.009 42.654 40.800 -0.258 0.000 1.483 320 D HN 0.287 nan 8.370 nan 0.000 0.533 321 P HA -0.147 nan 4.420 nan 0.000 0.224 321 P C 1.177 178.357 177.300 -0.200 0.000 1.142 321 P CA 1.239 64.124 63.100 -0.358 0.000 0.778 321 P CB 0.152 31.788 31.700 -0.107 0.000 0.764 322 S N -2.291 113.289 115.700 -0.199 0.000 2.496 322 S HA 0.052 4.524 4.470 0.002 0.000 0.224 322 S C 0.707 175.240 174.600 -0.111 0.000 0.996 322 S CA 0.251 58.380 58.200 -0.119 0.000 0.927 322 S CB -0.428 62.715 63.200 -0.096 0.000 0.774 322 S HN 0.141 nan 8.310 nan 0.000 0.524 323 K N 2.239 122.547 120.400 -0.154 0.000 2.270 323 K HA 0.397 4.718 4.320 0.002 0.000 0.255 323 K C -1.341 175.187 176.600 -0.120 0.000 0.936 323 K CA -0.846 55.369 56.287 -0.121 0.000 0.809 323 K CB 1.220 33.650 32.500 -0.116 0.000 1.131 323 K HN 0.209 nan 8.250 nan 0.000 0.427 324 D N 1.242 121.582 120.400 -0.101 0.000 2.369 324 D HA 0.177 4.818 4.640 0.002 0.000 0.241 324 D C -0.293 175.904 176.300 -0.171 0.000 1.271 324 D CA -0.381 53.553 54.000 -0.110 0.000 0.942 324 D CB 0.332 41.069 40.800 -0.105 0.000 1.129 324 D HN 0.027 nan 8.370 nan 0.000 0.476 325 L N -0.700 120.384 121.223 -0.232 0.000 2.334 325 L HA 0.537 4.879 4.340 0.002 0.000 0.272 325 L C -0.391 176.216 176.870 -0.439 0.000 1.020 325 L CA -0.751 53.869 54.840 -0.366 0.000 0.812 325 L CB 1.116 42.896 42.059 -0.465 0.000 1.264 325 L HN 0.378 nan 8.230 nan 0.000 0.439 326 I N 1.135 121.345 120.570 -0.600 0.000 2.647 326 I HA 0.771 4.942 4.170 0.002 0.000 0.295 326 I C -0.440 175.235 176.117 -0.737 0.000 1.078 326 I CA -0.568 60.302 61.300 -0.716 0.000 1.048 326 I CB 2.187 39.617 38.000 -0.950 0.000 1.239 326 I HN 0.619 nan 8.210 nan 0.000 0.421 327 A N 4.532 126.997 122.820 -0.591 0.000 2.375 327 A HA 0.662 4.984 4.320 0.002 0.000 0.291 327 A C -0.682 176.824 177.584 -0.130 0.000 1.160 327 A CA -0.517 51.303 52.037 -0.361 0.000 0.747 327 A CB 0.789 19.503 19.000 -0.477 0.000 1.170 327 A HN 0.701 nan 8.150 nan 0.000 0.458 328 E N 2.297 122.523 120.200 0.042 0.000 2.214 328 E HA 0.684 5.035 4.350 0.002 0.000 0.274 328 E C -1.147 175.576 176.600 0.206 0.000 0.977 328 E CA -0.518 55.968 56.400 0.144 0.000 0.827 328 E CB 1.398 31.227 29.700 0.216 0.000 1.130 328 E HN 0.728 nan 8.360 nan 0.000 0.394 329 I N 1.866 122.555 120.570 0.198 0.000 2.769 329 I HA 0.348 4.519 4.170 0.002 0.000 0.298 329 I C -1.858 174.397 176.117 0.230 0.000 1.128 329 I CA -0.609 60.844 61.300 0.254 0.000 1.031 329 I CB 1.981 40.134 38.000 0.255 0.000 1.235 329 I HN 0.534 nan 8.210 nan 0.000 0.423 330 Q N 5.225 125.173 119.800 0.246 0.000 2.375 330 Q HA 0.400 4.742 4.340 0.002 0.000 0.271 330 Q C -1.219 174.870 176.000 0.148 0.000 1.074 330 Q CA -0.723 55.182 55.803 0.170 0.000 0.808 330 Q CB 2.233 31.027 28.738 0.092 0.000 1.327 330 Q HN 0.475 nan 8.270 nan 0.000 0.441 331 K N 1.795 122.182 120.400 -0.022 0.000 2.312 331 K HA 0.115 4.436 4.320 0.002 0.000 0.287 331 K C -0.109 176.330 176.600 -0.269 0.000 1.062 331 K CA 0.046 56.095 56.287 -0.397 0.000 0.934 331 K CB 0.671 32.798 32.500 -0.621 0.000 1.027 331 K HN 0.571 nan 8.250 nan 0.000 0.478 332 Q N 2.420 122.048 119.800 -0.287 0.000 2.530 332 Q HA 0.225 4.566 4.340 0.002 0.000 0.198 332 Q C 0.496 176.404 176.000 -0.153 0.000 0.956 332 Q CA 0.842 56.557 55.803 -0.146 0.000 0.870 332 Q CB 0.573 29.268 28.738 -0.073 0.000 1.050 332 Q HN 0.832 nan 8.270 nan 0.000 0.604 333 G N 0.327 109.020 108.800 -0.179 0.000 2.644 333 G HA2 0.351 4.312 3.960 0.002 0.000 0.307 333 G HA3 0.351 4.312 3.960 0.002 0.000 0.307 333 G C -0.821 173.948 174.900 -0.218 0.000 1.250 333 G CA -0.463 44.541 45.100 -0.161 0.000 0.996 333 G HN -0.015 nan 8.290 nan 0.000 0.489 334 Q N 0.293 119.997 119.800 -0.160 0.000 2.282 334 Q HA 0.260 4.601 4.340 0.002 0.000 0.276 334 Q C 1.200 177.130 176.000 -0.117 0.000 1.198 334 Q CA 1.298 57.012 55.803 -0.149 0.000 0.943 334 Q CB 0.437 29.109 28.738 -0.109 0.000 1.275 334 Q HN 1.343 nan 8.270 nan 0.000 0.424 335 G N 2.755 111.478 108.800 -0.127 0.000 2.284 335 G HA2 -0.229 3.733 3.960 0.002 0.000 0.216 335 G HA3 -0.229 3.733 3.960 0.002 0.000 0.216 335 G C 0.144 175.070 174.900 0.043 0.000 1.009 335 G CA -0.293 44.819 45.100 0.019 0.000 0.625 335 G HN 0.521 nan 8.290 nan 0.000 0.501 336 Q N -0.793 118.925 119.800 -0.137 0.000 2.260 336 Q HA 0.621 4.962 4.340 0.002 0.000 0.238 336 Q C -0.761 175.095 176.000 -0.239 0.000 0.948 336 Q CA -0.245 55.526 55.803 -0.053 0.000 0.895 336 Q CB 1.129 29.830 28.738 -0.063 0.000 1.218 336 Q HN 0.422 nan 8.270 nan 0.000 0.470 337 W N -0.483 120.862 121.300 0.075 0.000 3.213 337 W HA 0.405 5.066 4.660 0.002 0.000 0.318 337 W C -0.982 175.620 176.519 0.138 0.000 1.248 337 W CA -0.407 57.014 57.345 0.126 0.000 1.187 337 W CB 1.746 31.330 29.460 0.206 0.000 1.403 337 W HN 0.343 nan 8.180 nan 0.000 0.556 338 T N 1.697 116.460 114.554 0.349 0.000 2.907 338 T HA 0.693 5.044 4.350 0.002 0.000 0.292 338 T C -1.340 173.535 174.700 0.292 0.000 1.043 338 T CA -0.644 61.583 62.100 0.211 0.000 1.003 338 T CB 1.680 70.605 68.868 0.094 0.000 1.084 338 T HN 0.363 nan 8.240 nan 0.000 0.483 339 Y N -0.511 119.883 120.300 0.156 0.000 2.715 339 Y HA 0.795 5.347 4.550 0.002 0.000 0.331 339 Y C -1.475 174.493 175.900 0.115 0.000 1.197 339 Y CA -1.453 56.728 58.100 0.135 0.000 1.079 339 Y CB 1.487 40.023 38.460 0.127 0.000 1.298 339 Y HN 0.649 nan 8.280 nan 0.000 0.477 340 Q N 1.127 121.177 119.800 0.417 0.000 2.443 340 Q HA 0.527 4.869 4.340 0.002 0.000 0.258 340 Q C -2.304 173.862 176.000 0.276 0.000 0.967 340 Q CA -0.735 55.245 55.803 0.294 0.000 0.951 340 Q CB 2.245 31.103 28.738 0.200 0.000 1.459 340 Q HN 0.654 nan 8.270 nan 0.000 0.415 341 I N 3.220 123.921 120.570 0.217 0.000 2.377 341 I HA 0.562 4.733 4.170 0.002 0.000 0.293 341 I C -0.797 175.353 176.117 0.055 0.000 0.987 341 I CA -0.482 60.826 61.300 0.013 0.000 1.185 341 I CB 0.995 38.992 38.000 -0.006 0.000 1.341 341 I HN 0.652 nan 8.210 nan 0.000 0.455 342 Y N 2.710 122.936 120.300 -0.122 0.000 2.689 342 Y HA 0.624 5.175 4.550 0.003 0.000 0.333 342 Y C -0.025 175.782 175.900 -0.155 0.000 1.190 342 Y CA -0.882 57.147 58.100 -0.118 0.000 1.063 342 Y CB 1.093 39.499 38.460 -0.090 0.000 1.294 342 Y HN 0.500 nan 8.280 nan 0.000 0.466 343 Q N -0.042 119.811 119.800 0.088 0.000 2.369 343 Q HA 0.276 4.618 4.340 0.002 0.000 0.254 343 Q C -0.752 175.305 176.000 0.094 0.000 0.858 343 Q CA 0.198 55.995 55.803 -0.009 0.000 0.961 343 Q CB 1.493 30.198 28.738 -0.055 0.000 1.119 343 Q HN 0.788 nan 8.270 nan 0.000 0.538 344 E N 0.208 120.509 120.200 0.168 0.000 2.339 344 E HA 0.194 4.546 4.350 0.002 0.000 0.262 344 E C -2.253 174.341 176.600 -0.010 0.000 0.934 344 E CA -2.190 54.273 56.400 0.105 0.000 0.802 344 E CB 1.162 30.883 29.700 0.036 0.000 1.275 344 E HN -0.271 nan 8.360 nan 0.000 0.427 345 P HA -0.189 nan 4.420 nan 0.000 0.219 345 P C 0.275 176.919 177.300 -1.093 0.000 1.158 345 P CA 1.756 64.425 63.100 -0.718 0.000 0.895 345 P CB 0.100 31.402 31.700 -0.664 0.000 0.792 346 F N -3.072 116.662 119.950 -0.360 0.000 2.876 346 F HA 0.213 4.742 4.527 0.002 0.000 0.344 346 F C 0.748 176.428 175.800 -0.199 0.000 1.029 346 F CA -0.317 57.509 58.000 -0.290 0.000 1.154 346 F CB 0.050 38.945 39.000 -0.175 0.000 1.040 346 F HN -0.413 nan 8.300 nan 0.000 0.576 347 K N 2.332 122.745 120.400 0.022 0.000 2.167 347 K HA 0.104 4.426 4.320 0.002 0.000 0.275 347 K C -0.464 176.131 176.600 -0.008 0.000 1.103 347 K CA -0.200 56.083 56.287 -0.006 0.000 0.963 347 K CB -0.214 32.303 32.500 0.027 0.000 1.243 347 K HN -0.076 nan 8.250 nan 0.000 0.407 348 N N 2.630 121.290 118.700 -0.066 0.000 2.475 348 N HA 0.023 4.764 4.740 0.002 0.000 0.267 348 N C 0.969 176.493 175.510 0.024 0.000 1.169 348 N CA 0.037 53.087 53.050 0.000 0.000 0.947 348 N CB 0.787 39.244 38.487 -0.049 0.000 1.061 348 N HN 0.433 nan 8.380 nan 0.000 0.466 349 L N 1.903 123.200 121.223 0.124 0.000 2.179 349 L HA 0.091 4.432 4.340 0.002 0.000 0.208 349 L C 0.741 177.819 176.870 0.347 0.000 1.096 349 L CA 0.867 55.835 54.840 0.215 0.000 0.779 349 L CB 0.087 42.214 42.059 0.112 0.000 0.922 349 L HN 0.575 nan 8.230 nan 0.000 0.443 350 K N -1.240 119.315 120.400 0.258 0.000 2.675 350 K HA 0.190 4.511 4.320 0.002 0.000 0.280 350 K C -1.139 175.563 176.600 0.170 0.000 0.993 350 K CA -0.392 56.054 56.287 0.266 0.000 0.863 350 K CB 1.250 33.876 32.500 0.211 0.000 1.438 350 K HN -0.067 nan 8.250 nan 0.000 0.389 351 T N -0.839 113.762 114.554 0.078 0.000 2.926 351 T HA 0.928 5.279 4.350 0.002 0.000 0.289 351 T C 0.023 174.525 174.700 -0.330 0.000 1.054 351 T CA -0.387 61.669 62.100 -0.073 0.000 1.015 351 T CB 1.911 70.730 68.868 -0.083 0.000 1.167 351 T HN 0.769 nan 8.240 nan 0.000 0.526 352 G N -0.133 108.123 108.800 -0.908 0.000 2.660 352 G HA2 0.602 4.564 3.960 0.002 0.000 0.290 352 G HA3 0.602 4.564 3.960 0.002 0.000 0.290 352 G C -2.011 172.388 174.900 -0.835 0.000 1.432 352 G CA -1.014 43.356 45.100 -1.217 0.000 0.807 352 G HN 0.845 nan 8.290 nan 0.000 0.485 353 K N -0.851 119.400 120.400 -0.249 0.000 2.426 353 K HA 0.672 4.993 4.320 0.002 0.000 0.251 353 K C -2.221 174.564 176.600 0.307 0.000 0.941 353 K CA -0.983 55.338 56.287 0.055 0.000 0.808 353 K CB 2.534 35.056 32.500 0.037 0.000 1.265 353 K HN 0.565 nan 8.250 nan 0.000 0.432 354 Y N 1.930 122.370 120.300 0.234 0.000 2.332 354 Y HA 0.544 5.096 4.550 0.002 0.000 0.325 354 Y C -1.356 174.684 175.900 0.233 0.000 1.054 354 Y CA -0.329 57.899 58.100 0.213 0.000 1.119 354 Y CB 1.974 40.545 38.460 0.184 0.000 1.168 354 Y HN 0.649 nan 8.280 nan 0.000 0.439 355 A N 6.258 128.826 122.820 -0.421 0.000 2.585 355 A HA 0.409 4.730 4.320 0.002 0.000 0.281 355 A C -0.284 177.079 177.584 -0.368 0.000 0.945 355 A CA -0.553 51.311 52.037 -0.288 0.000 1.031 355 A CB 0.082 19.035 19.000 -0.079 0.000 1.221 355 A HN 0.657 nan 8.150 nan 0.000 0.496 356 R N 0.850 120.935 120.500 -0.693 0.000 2.210 356 R HA 0.240 4.581 4.340 0.002 0.000 0.338 356 R C -0.297 175.898 176.300 -0.174 0.000 1.062 356 R CA -0.168 55.737 56.100 -0.324 0.000 0.902 356 R CB 0.645 30.816 30.300 -0.214 0.000 1.050 356 R HN 0.378 nan 8.270 nan 0.000 0.461 357 M N 5.127 124.685 119.600 -0.070 0.000 2.319 357 M HA 0.096 4.577 4.480 0.002 0.000 0.343 357 M C -0.243 176.062 176.300 0.009 0.000 1.364 357 M CA -0.257 55.043 55.300 0.000 0.000 1.292 357 M CB 0.122 32.725 32.600 0.005 0.000 1.432 357 M HN 0.438 nan 8.290 nan 0.000 0.448 358 R N 3.608 124.130 120.500 0.038 0.000 2.298 358 R HA 0.512 4.854 4.340 0.002 0.000 0.310 358 R C 0.145 176.466 176.300 0.035 0.000 1.068 358 R CA 0.887 57.013 56.100 0.043 0.000 0.957 358 R CB 0.358 30.703 30.300 0.075 0.000 1.003 358 R HN 0.911 nan 8.270 nan 0.000 0.454 359 G N 1.923 110.729 108.800 0.011 0.000 2.712 359 G HA2 -0.151 3.810 3.960 0.002 0.000 0.683 359 G HA3 -0.151 3.810 3.960 0.002 0.000 0.683 359 G C 0.260 175.102 174.900 -0.096 0.000 1.320 359 G CA -0.285 44.804 45.100 -0.019 0.000 0.847 359 G HN 0.793 nan 8.290 nan 0.000 0.553 360 A N -0.238 122.441 122.820 -0.235 0.000 1.898 360 A HA 0.339 4.660 4.320 0.002 0.000 0.214 360 A C 1.006 178.251 177.584 -0.565 0.000 1.183 360 A CA 2.042 53.792 52.037 -0.480 0.000 0.622 360 A CB -0.242 18.305 19.000 -0.755 0.000 0.824 360 A HN 1.184 nan 8.150 nan 0.000 0.444 361 H N -0.558 118.558 119.070 0.078 0.000 2.589 361 H HA 0.561 5.118 4.556 0.002 0.000 0.351 361 H C -0.510 174.862 175.328 0.073 0.000 1.074 361 H CA 0.145 56.234 56.048 0.068 0.000 1.203 361 H CB 1.213 31.022 29.762 0.079 0.000 1.558 361 H HN 0.357 nan 8.280 nan 0.000 0.522 362 T N 0.309 114.948 114.554 0.142 0.000 2.618 362 T HA 0.477 4.829 4.350 0.002 0.000 0.293 362 T C -0.450 174.271 174.700 0.035 0.000 1.093 362 T CA -1.101 61.050 62.100 0.084 0.000 1.061 362 T CB 1.934 70.846 68.868 0.073 0.000 1.498 362 T HN 0.674 nan 8.240 nan 0.000 0.494 363 N N -1.528 117.160 118.700 -0.020 0.000 2.610 363 N HA 0.364 5.106 4.740 0.002 0.000 0.264 363 N C -0.242 175.274 175.510 0.010 0.000 1.348 363 N CA -0.796 52.228 53.050 -0.044 0.000 0.819 363 N CB 0.481 38.859 38.487 -0.181 0.000 1.521 363 N HN 0.467 nan 8.380 nan 0.000 0.497 364 D N -0.068 120.395 120.400 0.105 0.000 2.133 364 D HA -0.130 4.511 4.640 0.002 0.000 0.195 364 D C 1.645 178.019 176.300 0.123 0.000 0.997 364 D CA 1.442 55.611 54.000 0.280 0.000 0.840 364 D CB -0.153 40.840 40.800 0.322 0.000 0.947 364 D HN 0.358 nan 8.370 nan 0.000 0.452 365 V N 1.279 121.113 119.914 -0.133 0.000 2.282 365 V HA -0.285 3.837 4.120 0.002 0.000 0.249 365 V C 2.419 178.374 176.094 -0.232 0.000 1.057 365 V CA 1.781 63.915 62.300 -0.277 0.000 1.032 365 V CB -0.474 30.891 31.823 -0.764 0.000 0.645 365 V HN 0.156 nan 8.190 nan 0.000 0.447 366 K N -0.414 119.831 120.400 -0.259 0.000 2.002 366 K HA -0.190 4.132 4.320 0.002 0.000 0.209 366 K C 2.359 178.909 176.600 -0.082 0.000 1.048 366 K CA 1.621 57.854 56.287 -0.090 0.000 0.930 366 K CB -0.259 32.209 32.500 -0.052 0.000 0.714 366 K HN 0.510 nan 8.250 nan 0.000 0.438 367 Q N 0.426 120.200 119.800 -0.044 0.000 2.170 367 Q HA -0.175 4.167 4.340 0.002 0.000 0.203 367 Q C 2.117 177.799 176.000 -0.530 0.000 0.976 367 Q CA 0.954 56.720 55.803 -0.061 0.000 0.858 367 Q CB -0.084 28.820 28.738 0.277 0.000 0.907 367 Q HN 0.179 nan 8.270 nan 0.000 0.433 368 L N 0.264 121.084 121.223 -0.672 0.000 2.005 368 L HA -0.137 4.204 4.340 0.002 0.000 0.207 368 L C 2.154 178.611 176.870 -0.689 0.000 1.072 368 L CA 1.984 56.229 54.840 -0.992 0.000 0.744 368 L CB -0.936 40.761 42.059 -0.604 0.000 0.895 368 L HN 0.053 nan 8.230 nan 0.000 0.433 369 T N -0.202 114.082 114.554 -0.451 0.000 2.737 369 T HA -0.226 4.125 4.350 0.002 0.000 0.269 369 T C 1.654 176.114 174.700 -0.399 0.000 1.040 369 T CA 1.887 63.754 62.100 -0.388 0.000 1.142 369 T CB -0.255 68.560 68.868 -0.089 0.000 0.861 369 T HN 0.506 nan 8.240 nan 0.000 0.456 370 E N 0.940 120.925 120.200 -0.358 0.000 2.077 370 E HA -0.046 4.305 4.350 0.002 0.000 0.193 370 E C 2.606 178.764 176.600 -0.738 0.000 0.989 370 E CA 0.994 57.168 56.400 -0.376 0.000 0.800 370 E CB -0.239 29.373 29.700 -0.147 0.000 0.746 370 E HN 0.491 nan 8.360 nan 0.000 0.452 371 A N 1.118 123.376 122.820 -0.936 0.000 1.933 371 A HA -0.147 4.175 4.320 0.002 0.000 0.218 371 A C 2.525 179.697 177.584 -0.686 0.000 1.175 371 A CA 1.164 52.584 52.037 -1.029 0.000 0.628 371 A CB -0.687 17.854 19.000 -0.766 0.000 0.814 371 A HN 0.115 nan 8.150 nan 0.000 0.444 372 V N -0.322 119.186 119.914 -0.677 0.000 2.343 372 V HA -0.340 3.781 4.120 0.002 0.000 0.247 372 V C 2.663 178.455 176.094 -0.504 0.000 1.051 372 V CA 2.378 64.222 62.300 -0.760 0.000 1.036 372 V CB -0.900 30.248 31.823 -1.124 0.000 0.654 372 V HN 0.647 nan 8.190 nan 0.000 0.451 373 Q N -0.334 119.199 119.800 -0.446 0.000 2.050 373 Q HA -0.232 4.110 4.340 0.002 0.000 0.202 373 Q C 2.476 178.335 176.000 -0.235 0.000 0.980 373 Q CA 1.879 57.515 55.803 -0.279 0.000 0.840 373 Q CB -0.266 28.334 28.738 -0.230 0.000 0.898 373 Q HN 0.508 nan 8.270 nan 0.000 0.424 374 K N 0.630 120.826 120.400 -0.340 0.000 2.032 374 K HA -0.181 4.141 4.320 0.002 0.000 0.209 374 K C 1.921 178.400 176.600 -0.202 0.000 1.048 374 K CA 1.322 57.450 56.287 -0.265 0.000 0.927 374 K CB -0.139 32.127 32.500 -0.390 0.000 0.712 374 K HN 0.212 nan 8.250 nan 0.000 0.441 375 I N 0.646 121.049 120.570 -0.279 0.000 2.202 375 I HA -0.246 3.926 4.170 0.002 0.000 0.242 375 I C 2.224 178.290 176.117 -0.084 0.000 1.091 375 I CA 1.314 62.455 61.300 -0.264 0.000 1.368 375 I CB -0.439 37.330 38.000 -0.384 0.000 1.058 375 I HN 0.197 nan 8.210 nan 0.000 0.410 376 T N 0.182 114.744 114.554 0.014 0.000 2.653 376 T HA -0.228 4.124 4.350 0.002 0.000 0.268 376 T C 1.894 176.595 174.700 0.002 0.000 1.035 376 T CA 2.277 64.414 62.100 0.061 0.000 1.154 376 T CB -0.481 68.419 68.868 0.054 0.000 0.862 376 T HN 0.378 nan 8.240 nan 0.000 0.441 377 T N 1.243 115.778 114.554 -0.032 0.000 2.643 377 T HA -0.101 4.250 4.350 0.002 0.000 0.264 377 T C 2.015 176.688 174.700 -0.044 0.000 1.045 377 T CA 1.462 63.544 62.100 -0.030 0.000 1.155 377 T CB -0.403 68.445 68.868 -0.033 0.000 0.863 377 T HN 0.304 nan 8.240 nan 0.000 0.420 378 E N 1.246 121.411 120.200 -0.058 0.000 2.130 378 E HA -0.139 4.213 4.350 0.002 0.000 0.196 378 E C 2.374 178.890 176.600 -0.140 0.000 0.998 378 E CA 1.516 57.867 56.400 -0.081 0.000 0.806 378 E CB -0.353 29.316 29.700 -0.051 0.000 0.738 378 E HN 0.558 nan 8.360 nan 0.000 0.459 379 S N -0.605 115.052 115.700 -0.072 0.000 2.406 379 S HA -0.070 4.401 4.470 0.002 0.000 0.228 379 S C 2.106 176.688 174.600 -0.029 0.000 1.020 379 S CA 0.837 59.037 58.200 -0.000 0.000 0.965 379 S CB -0.407 62.917 63.200 0.207 0.000 0.798 379 S HN 0.327 nan 8.310 nan 0.000 0.488 380 I N 1.447 122.004 120.570 -0.021 0.000 2.454 380 I HA -0.112 4.059 4.170 0.002 0.000 0.254 380 I C 2.232 178.304 176.117 -0.076 0.000 1.156 380 I CA 0.816 62.106 61.300 -0.016 0.000 1.433 380 I CB -0.213 37.787 38.000 0.000 0.000 1.082 380 I HN 0.247 nan 8.210 nan 0.000 0.432 381 V N 0.828 120.666 119.914 -0.128 0.000 2.323 381 V HA -0.227 3.894 4.120 0.002 0.000 0.244 381 V C 2.183 178.120 176.094 -0.261 0.000 1.041 381 V CA 1.655 63.867 62.300 -0.147 0.000 1.025 381 V CB -0.297 31.449 31.823 -0.129 0.000 0.656 381 V HN 0.304 nan 8.190 nan 0.000 0.451 382 I N -1.479 118.796 120.570 -0.492 0.000 2.233 382 I HA -0.162 4.010 4.170 0.002 0.000 0.243 382 I C 2.152 177.729 176.117 -0.899 0.000 1.093 382 I CA 1.598 62.377 61.300 -0.869 0.000 1.380 382 I CB -0.232 36.778 38.000 -1.650 0.000 1.067 382 I HN 0.391 nan 8.210 nan 0.000 0.413 383 W N 0.058 121.219 121.300 -0.231 0.000 2.975 383 W HA 0.370 5.032 4.660 0.002 0.000 0.316 383 W C 1.505 177.938 176.519 -0.143 0.000 1.131 383 W CA 0.655 57.816 57.345 -0.306 0.000 1.624 383 W CB -0.365 28.774 29.460 -0.534 0.000 1.038 383 W HN 0.314 nan 8.180 nan 0.000 0.571 384 G N 2.423 111.244 108.800 0.035 0.000 2.153 384 G HA2 -0.300 3.662 3.960 0.002 0.000 0.252 384 G HA3 -0.300 3.662 3.960 0.002 0.000 0.252 384 G C 0.121 175.063 174.900 0.071 0.000 0.994 384 G CA 0.825 45.950 45.100 0.042 0.000 0.698 384 G HN 0.346 nan 8.290 nan 0.000 0.521 385 K N -1.097 119.361 120.400 0.096 0.000 2.542 385 K HA 0.651 4.972 4.320 0.002 0.000 0.259 385 K C -0.675 175.964 176.600 0.065 0.000 0.932 385 K CA -0.496 55.838 56.287 0.078 0.000 0.820 385 K CB 1.608 34.159 32.500 0.085 0.000 1.345 385 K HN 0.344 nan 8.250 nan 0.000 0.432 386 T N 2.349 116.928 114.554 0.041 0.000 2.856 386 T HA 0.389 4.740 4.350 0.002 0.000 0.292 386 T C -1.924 172.738 174.700 -0.063 0.000 0.980 386 T CA -1.233 60.877 62.100 0.016 0.000 1.091 386 T CB 0.552 69.457 68.868 0.062 0.000 0.936 386 T HN 0.580 nan 8.240 nan 0.000 0.503 387 P HA 0.381 nan 4.420 nan 0.000 0.279 387 P C -0.875 176.139 177.300 -0.477 0.000 1.276 387 P CA -0.772 62.112 63.100 -0.359 0.000 0.801 387 P CB 0.934 32.347 31.700 -0.479 0.000 1.127 388 K N 0.424 120.564 120.400 -0.433 0.000 2.174 388 K HA 0.404 4.726 4.320 0.002 0.000 0.275 388 K C -0.335 175.978 176.600 -0.477 0.000 1.015 388 K CA -0.188 55.909 56.287 -0.318 0.000 0.933 388 K CB 0.377 32.756 32.500 -0.202 0.000 1.025 388 K HN 0.340 nan 8.250 nan 0.000 0.463 389 F N 1.319 121.214 119.950 -0.092 0.000 2.470 389 F HA 0.371 4.900 4.527 0.003 0.000 0.329 389 F C 0.331 176.135 175.800 0.006 0.000 1.072 389 F CA -0.678 57.276 58.000 -0.076 0.000 0.989 389 F CB 1.484 40.420 39.000 -0.106 0.000 1.193 389 F HN 0.132 nan 8.300 nan 0.000 0.481 390 K N 4.033 124.552 120.400 0.199 0.000 2.616 390 K HA 0.520 4.841 4.320 0.002 0.000 0.241 390 K C -1.594 175.100 176.600 0.158 0.000 0.961 390 K CA -0.370 56.010 56.287 0.154 0.000 0.942 390 K CB 1.534 34.077 32.500 0.072 0.000 1.153 390 K HN 0.464 nan 8.250 nan 0.000 0.452 391 L N 3.109 124.453 121.223 0.201 0.000 2.334 391 L HA 0.518 4.859 4.340 0.002 0.000 0.276 391 L C -1.989 174.939 176.870 0.097 0.000 1.014 391 L CA -2.313 52.581 54.840 0.091 0.000 0.815 391 L CB 1.558 43.547 42.059 -0.117 0.000 1.268 391 L HN 0.342 nan 8.230 nan 0.000 0.428 392 P HA 0.166 nan 4.420 nan 0.000 0.225 392 P C -0.658 176.765 177.300 0.206 0.000 1.768 392 P CA 0.464 63.600 63.100 0.060 0.000 0.943 392 P CB 0.109 31.855 31.700 0.077 0.000 1.936 393 I N -0.790 120.005 120.570 0.374 0.000 2.680 393 I HA 0.239 4.410 4.170 0.002 0.000 0.291 393 I C -0.954 175.529 176.117 0.611 0.000 1.244 393 I CA -0.996 60.537 61.300 0.389 0.000 1.042 393 I CB 2.653 40.735 38.000 0.137 0.000 1.277 393 I HN -0.151 nan 8.210 nan 0.000 0.423 394 Q N 5.805 125.811 119.800 0.344 0.000 2.332 394 Q HA 0.152 4.494 4.340 0.002 0.000 0.263 394 Q C 0.566 176.727 176.000 0.268 0.000 0.979 394 Q CA -0.111 55.702 55.803 0.016 0.000 0.885 394 Q CB 1.326 29.978 28.738 -0.144 0.000 1.218 394 Q HN 0.567 nan 8.270 nan 0.000 0.405 395 K N 1.656 122.190 120.400 0.222 0.000 2.218 395 K HA -0.263 4.059 4.320 0.002 0.000 0.205 395 K C 1.516 178.315 176.600 0.333 0.000 1.046 395 K CA 1.460 57.968 56.287 0.368 0.000 0.933 395 K CB 0.141 32.646 32.500 0.008 0.000 0.728 395 K HN 0.446 nan 8.250 nan 0.000 0.454 396 E N 0.035 120.327 120.200 0.154 0.000 2.299 396 E HA -0.056 4.295 4.350 0.002 0.000 0.193 396 E C 1.419 178.100 176.600 0.134 0.000 0.998 396 E CA 1.135 57.604 56.400 0.116 0.000 0.851 396 E CB 0.059 29.774 29.700 0.026 0.000 0.795 396 E HN 0.175 nan 8.360 nan 0.000 0.492 397 T N 0.437 115.089 114.554 0.165 0.000 2.643 397 T HA -0.172 4.179 4.350 0.002 0.000 0.264 397 T C 1.427 176.260 174.700 0.222 0.000 1.045 397 T CA 1.270 63.453 62.100 0.138 0.000 1.155 397 T CB -0.744 68.200 68.868 0.127 0.000 0.863 397 T HN 0.429 nan 8.240 nan 0.000 0.420 398 W N 2.360 123.784 121.300 0.206 0.000 2.317 398 W HA -0.220 4.442 4.660 0.003 0.000 0.318 398 W C 2.192 178.986 176.519 0.459 0.000 1.227 398 W CA 1.948 59.481 57.345 0.314 0.000 1.269 398 W CB -0.358 29.289 29.460 0.313 0.000 1.155 398 W HN 0.409 nan 8.180 nan 0.000 0.484 399 E N -0.515 119.886 120.200 0.335 0.000 2.267 399 E HA -0.204 4.147 4.350 0.002 0.000 0.197 399 E C 1.925 178.319 176.600 -0.343 0.000 0.998 399 E CA 1.860 58.277 56.400 0.029 0.000 0.830 399 E CB -0.171 29.648 29.700 0.199 0.000 0.751 399 E HN 0.089 nan 8.360 nan 0.000 0.491 400 T N 0.284 114.760 114.554 -0.131 0.000 2.896 400 T HA -0.115 4.236 4.350 0.002 0.000 0.263 400 T C 1.075 175.688 174.700 -0.146 0.000 1.050 400 T CA 0.929 62.946 62.100 -0.139 0.000 1.140 400 T CB -0.246 68.600 68.868 -0.037 0.000 0.877 400 T HN 0.444 nan 8.240 nan 0.000 0.457 401 W N 1.427 122.521 121.300 -0.343 0.000 2.444 401 W HA -0.069 4.593 4.660 0.003 0.000 0.308 401 W C 2.144 178.441 176.519 -0.369 0.000 1.183 401 W CA 0.782 57.908 57.345 -0.365 0.000 1.340 401 W CB -0.457 28.773 29.460 -0.383 0.000 1.138 401 W HN 0.441 nan 8.180 nan 0.000 0.510 402 W N 2.793 123.647 121.300 -0.744 0.000 2.465 402 W HA -0.137 4.524 4.660 0.002 0.000 0.268 402 W C 1.785 178.060 176.519 -0.406 0.000 1.242 402 W CA 1.978 58.897 57.345 -0.709 0.000 1.248 402 W CB -1.600 27.473 29.460 -0.644 0.000 1.118 402 W HN -0.069 nan 8.180 nan 0.000 0.587 403 T N -1.383 112.685 114.554 -0.810 0.000 2.978 403 T HA -0.101 4.250 4.350 0.002 0.000 0.262 403 T C 1.530 176.015 174.700 -0.358 0.000 1.063 403 T CA 1.213 62.898 62.100 -0.693 0.000 1.140 403 T CB -0.345 68.041 68.868 -0.803 0.000 0.886 403 T HN -0.017 nan 8.240 nan 0.000 0.470 404 E N 0.291 120.287 120.200 -0.341 0.000 2.170 404 E HA 0.096 4.447 4.350 0.002 0.000 0.191 404 E C 0.290 176.766 176.600 -0.208 0.000 0.981 404 E CA 0.119 56.393 56.400 -0.211 0.000 0.830 404 E CB -0.334 29.276 29.700 -0.149 0.000 0.775 404 E HN 0.547 nan 8.360 nan 0.000 0.470 405 Y N 1.781 121.656 120.300 -0.707 0.000 2.497 405 Y HA -0.067 4.485 4.550 0.003 0.000 0.334 405 Y C 0.949 176.529 175.900 -0.533 0.000 1.199 405 Y CA -1.144 56.374 58.100 -0.971 0.000 1.425 405 Y CB 0.271 37.699 38.460 -1.720 0.000 1.291 405 Y HN 0.031 nan 8.280 nan 0.000 0.562 406 W N 2.074 123.122 121.300 -0.421 0.000 2.678 406 W HA 0.159 4.822 4.660 0.004 0.000 0.256 406 W C -0.120 176.098 176.519 -0.502 0.000 1.280 406 W CA -0.169 56.937 57.345 -0.398 0.000 1.345 406 W CB -0.347 28.949 29.460 -0.274 0.000 1.118 406 W HN 0.280 nan 8.180 nan 0.000 0.629 407 Q N 1.321 120.447 119.800 -1.125 0.000 2.230 407 Q HA 0.471 4.812 4.340 0.002 0.000 0.248 407 Q C -0.076 175.702 176.000 -0.370 0.000 0.915 407 Q CA -0.245 55.173 55.803 -0.641 0.000 0.900 407 Q CB 1.582 29.849 28.738 -0.784 0.000 1.229 407 Q HN 0.123 nan 8.270 nan 0.000 0.439 408 A N 1.704 124.433 122.820 -0.151 0.000 2.450 408 A HA 0.406 4.727 4.320 0.002 0.000 0.255 408 A C 0.125 177.718 177.584 0.015 0.000 1.096 408 A CA 0.286 52.295 52.037 -0.045 0.000 0.778 408 A CB 0.433 19.420 19.000 -0.022 0.000 1.031 408 A HN 0.595 nan 8.150 nan 0.000 0.494 409 T N 1.299 115.913 114.554 0.099 0.000 2.894 409 T HA 0.589 4.940 4.350 0.002 0.000 0.309 409 T C -1.938 172.999 174.700 0.394 0.000 1.208 409 T CA -0.268 61.976 62.100 0.240 0.000 1.016 409 T CB 0.856 69.898 68.868 0.291 0.000 1.192 409 T HN 1.035 nan 8.240 nan 0.000 0.491 410 W N 4.415 125.824 121.300 0.181 0.000 3.275 410 W HA 0.691 5.352 4.660 0.003 0.000 0.306 410 W C -2.482 173.969 176.519 -0.113 0.000 1.259 410 W CA -0.921 56.476 57.345 0.087 0.000 1.194 410 W CB 1.115 30.548 29.460 -0.046 0.000 1.375 410 W HN 0.521 nan 8.180 nan 0.000 0.564 411 I N 4.949 124.793 120.570 -1.211 0.000 2.533 411 I HA 0.318 4.489 4.170 0.002 0.000 0.290 411 I C -2.058 172.992 176.117 -1.779 0.000 1.056 411 I CA -2.422 58.017 61.300 -1.435 0.000 1.057 411 I CB 1.456 38.456 38.000 -1.668 0.000 1.240 411 I HN 0.167 nan 8.210 nan 0.000 0.423 412 P HA 0.051 nan 4.420 nan 0.000 0.288 412 P C -0.324 176.851 177.300 -0.208 0.000 1.291 412 P CA -0.444 62.108 63.100 -0.912 0.000 0.766 412 P CB 0.423 31.914 31.700 -0.347 0.000 1.242 413 E N 0.980 121.188 120.200 0.014 0.000 2.752 413 E HA -0.035 4.317 4.350 0.002 0.000 0.241 413 E C -1.042 175.661 176.600 0.172 0.000 1.016 413 E CA 0.354 56.797 56.400 0.071 0.000 0.952 413 E CB -0.471 29.256 29.700 0.046 0.000 0.921 413 E HN 0.272 nan 8.360 nan 0.000 0.515 414 W N 3.826 125.075 121.300 -0.085 0.000 3.129 414 W HA 0.523 5.184 4.660 0.002 0.000 0.333 414 W C -1.099 175.408 176.519 -0.020 0.000 1.141 414 W CA -0.866 56.448 57.345 -0.051 0.000 1.224 414 W CB 0.449 29.822 29.460 -0.144 0.000 1.393 414 W HN 0.374 nan 8.180 nan 0.000 0.499 415 E N 1.700 121.920 120.200 0.033 0.000 2.264 415 E HA 0.498 4.850 4.350 0.002 0.000 0.260 415 E C -1.336 175.372 176.600 0.180 0.000 0.961 415 E CA -1.102 55.261 56.400 -0.062 0.000 0.834 415 E CB 2.484 32.175 29.700 -0.014 0.000 1.230 415 E HN 0.259 nan 8.360 nan 0.000 0.412 416 F N 1.193 121.137 119.950 -0.011 0.000 2.370 416 F HA 0.441 4.969 4.527 0.002 0.000 0.324 416 F C -0.542 175.316 175.800 0.097 0.000 1.116 416 F CA -0.549 57.516 58.000 0.109 0.000 1.123 416 F CB 1.179 40.215 39.000 0.059 0.000 1.238 416 F HN 0.094 nan 8.300 nan 0.000 0.536 417 V N 6.162 125.510 119.914 -0.945 0.000 2.752 417 V HA 0.311 4.432 4.120 0.002 0.000 0.302 417 V C -1.651 173.876 176.094 -0.945 0.000 1.133 417 V CA -0.763 61.146 62.300 -0.652 0.000 0.919 417 V CB 1.606 33.287 31.823 -0.237 0.000 1.026 417 V HN 0.866 nan 8.190 nan 0.000 0.429 418 N N 3.961 122.313 118.700 -0.580 0.000 2.426 418 N HA 0.527 5.268 4.740 0.002 0.000 0.257 418 N C -0.947 174.484 175.510 -0.131 0.000 1.002 418 N CA 0.350 53.217 53.050 -0.304 0.000 0.942 418 N CB 1.546 40.011 38.487 -0.037 0.000 1.112 418 N HN 0.902 nan 8.380 nan 0.000 0.499 419 T N 4.118 118.620 114.554 -0.086 0.000 4.111 419 T HA 0.321 4.673 4.350 0.002 0.000 0.346 419 T C -3.079 171.617 174.700 -0.007 0.000 0.893 419 T CA -0.908 61.173 62.100 -0.031 0.000 1.011 419 T CB 0.898 69.750 68.868 -0.026 0.000 1.094 419 T HN 0.227 nan 8.240 nan 0.000 0.467 420 P HA 0.364 nan 4.420 nan 0.000 0.274 420 P C -2.348 174.954 177.300 0.003 0.000 1.237 420 P CA -0.995 62.114 63.100 0.016 0.000 0.793 420 P CB 0.149 31.862 31.700 0.022 0.000 0.977 421 P HA 0.166 nan 4.420 nan 0.000 0.274 421 P C -0.974 176.339 177.300 0.022 0.000 1.231 421 P CA 0.118 63.224 63.100 0.011 0.000 0.790 421 P CB 0.539 32.239 31.700 -0.000 0.000 0.951 422 L N 1.639 122.887 121.223 0.042 0.000 2.344 422 L HA 0.382 4.723 4.340 0.002 0.000 0.272 422 L C 0.413 177.322 176.870 0.065 0.000 1.035 422 L CA -1.041 53.840 54.840 0.068 0.000 0.807 422 L CB 1.599 43.710 42.059 0.088 0.000 1.237 422 L HN 0.149 nan 8.230 nan 0.000 0.442 423 V N 2.674 122.652 119.914 0.107 0.000 2.546 423 V HA 0.508 4.629 4.120 0.002 0.000 0.284 423 V C 0.088 176.188 176.094 0.010 0.000 1.050 423 V CA -0.454 61.913 62.300 0.110 0.000 0.981 423 V CB 1.335 33.264 31.823 0.177 0.000 0.990 423 V HN 0.930 nan 8.190 nan 0.000 0.474 424 K N 3.833 124.181 120.400 -0.087 0.000 2.625 424 K HA 0.556 4.878 4.320 0.002 0.000 0.284 424 K C -1.900 174.511 176.600 -0.314 0.000 0.984 424 K CA -1.071 55.080 56.287 -0.227 0.000 0.865 424 K CB 1.347 33.627 32.500 -0.366 0.000 1.468 424 K HN 0.349 nan 8.250 nan 0.000 0.407 425 L N 1.671 122.732 121.223 -0.270 0.000 2.331 425 L HA 0.273 4.615 4.340 0.002 0.000 0.278 425 L C 0.030 176.739 176.870 -0.268 0.000 1.106 425 L CA -0.565 54.143 54.840 -0.220 0.000 0.824 425 L CB 0.247 42.191 42.059 -0.192 0.000 1.142 425 L HN 0.657 nan 8.230 nan 0.000 0.443 426 W N 3.291 124.510 121.300 -0.136 0.000 3.256 426 W HA 0.119 4.780 4.660 0.002 0.000 0.269 426 W C -0.013 176.595 176.519 0.148 0.000 1.310 426 W CA -0.219 57.137 57.345 0.018 0.000 1.673 426 W CB -0.379 29.138 29.460 0.093 0.000 1.115 426 W HN 0.503 nan 8.180 nan 0.000 0.686 427 Y N -3.152 117.238 120.300 0.151 0.000 2.851 427 Y HA 0.485 5.036 4.550 0.002 0.000 0.359 427 Y C -1.370 174.577 175.900 0.078 0.000 1.231 427 Y CA -2.189 55.972 58.100 0.101 0.000 1.106 427 Y CB 0.375 38.901 38.460 0.110 0.000 1.409 427 Y HN -0.123 nan 8.280 nan 0.000 0.454 428 Q N 2.459 122.428 119.800 0.281 0.000 2.334 428 Q HA 0.470 4.811 4.340 0.002 0.000 0.249 428 Q C -1.339 174.803 176.000 0.237 0.000 0.909 428 Q CA -0.742 55.156 55.803 0.159 0.000 0.823 428 Q CB 2.666 31.447 28.738 0.072 0.000 1.353 428 Q HN 0.644 nan 8.270 nan 0.000 0.433 429 L N 1.224 122.602 121.223 0.259 0.000 2.492 429 L HA 0.120 4.461 4.340 0.002 0.000 0.280 429 L C 0.716 177.675 176.870 0.149 0.000 1.240 429 L CA 0.116 55.071 54.840 0.190 0.000 0.831 429 L CB 0.110 42.255 42.059 0.143 0.000 1.100 429 L HN 0.467 nan 8.230 nan 0.000 0.505 430 E N 1.277 121.583 120.200 0.178 0.000 2.313 430 E HA 0.127 4.478 4.350 0.002 0.000 0.272 430 E C 0.411 177.164 176.600 0.255 0.000 1.038 430 E CA -0.269 56.263 56.400 0.220 0.000 0.863 430 E CB 1.437 31.303 29.700 0.278 0.000 1.060 430 E HN 0.408 nan 8.360 nan 0.000 0.402 431 K N 0.855 121.371 120.400 0.193 0.000 2.116 431 K HA -0.054 4.268 4.320 0.002 0.000 0.203 431 K C 0.327 177.103 176.600 0.294 0.000 1.052 431 K CA 0.885 57.280 56.287 0.180 0.000 0.952 431 K CB 0.270 32.830 32.500 0.101 0.000 0.729 431 K HN 0.274 nan 8.250 nan 0.000 0.446 432 E N 0.164 120.505 120.200 0.235 0.000 2.227 432 E HA 0.225 4.576 4.350 0.002 0.000 0.268 432 E C -2.691 173.761 176.600 -0.247 0.000 0.907 432 E CA -2.776 53.684 56.400 0.099 0.000 0.786 432 E CB 1.415 31.127 29.700 0.020 0.000 1.191 432 E HN -0.133 nan 8.360 nan 0.000 0.411 433 P HA 0.015 nan 4.420 nan 0.000 0.265 433 P C -0.253 176.796 177.300 -0.419 0.000 1.193 433 P CA -0.037 62.412 63.100 -1.085 0.000 0.765 433 P CB 0.392 31.621 31.700 -0.785 0.000 0.823 434 I N 3.504 123.897 120.570 -0.295 0.000 2.533 434 I HA 0.029 4.200 4.170 0.002 0.000 0.284 434 I C 0.815 176.885 176.117 -0.079 0.000 1.109 434 I CA -0.435 60.800 61.300 -0.110 0.000 1.412 434 I CB 0.173 38.154 38.000 -0.031 0.000 1.396 434 I HN 0.091 nan 8.210 nan 0.000 0.543 435 V N 4.988 124.870 119.914 -0.053 0.000 2.614 435 V HA 0.437 4.559 4.120 0.002 0.000 0.291 435 V C 1.114 177.198 176.094 -0.015 0.000 1.049 435 V CA -0.226 62.053 62.300 -0.035 0.000 1.038 435 V CB 0.584 32.391 31.823 -0.028 0.000 0.980 435 V HN 1.104 nan 8.190 nan 0.000 0.481 436 G N 3.198 111.992 108.800 -0.009 0.000 2.370 436 G HA2 0.206 4.167 3.960 0.002 0.000 0.295 436 G HA3 0.206 4.167 3.960 0.002 0.000 0.295 436 G C -0.057 174.850 174.900 0.012 0.000 1.045 436 G CA 0.202 45.303 45.100 0.001 0.000 1.199 436 G HN 1.838 nan 8.290 nan 0.000 0.513 437 A N 0.048 122.879 122.820 0.019 0.000 2.488 437 A HA 0.764 5.085 4.320 0.002 0.000 0.295 437 A C -0.089 177.533 177.584 0.064 0.000 1.045 437 A CA 0.053 52.116 52.037 0.044 0.000 0.703 437 A CB 1.126 20.155 19.000 0.047 0.000 1.271 437 A HN 0.916 nan 8.150 nan 0.000 0.400 438 E N 1.414 121.663 120.200 0.081 0.000 2.480 438 E HA 0.218 4.570 4.350 0.002 0.000 0.258 438 E C -0.449 176.233 176.600 0.135 0.000 0.984 438 E CA 0.520 56.951 56.400 0.052 0.000 0.930 438 E CB 0.368 30.082 29.700 0.023 0.000 0.936 438 E HN 0.502 nan 8.360 nan 0.000 0.466 439 T N 5.604 120.206 114.554 0.081 0.000 2.744 439 T HA 0.283 4.634 4.350 0.002 0.000 0.291 439 T C -0.751 174.082 174.700 0.222 0.000 0.957 439 T CA -0.340 61.888 62.100 0.213 0.000 1.002 439 T CB 0.050 69.064 68.868 0.244 0.000 0.919 439 T HN 0.232 nan 8.240 nan 0.000 0.468 440 F N 2.605 122.648 119.950 0.155 0.000 2.410 440 F HA 0.394 4.923 4.527 0.002 0.000 0.349 440 F C -0.117 175.821 175.800 0.231 0.000 1.117 440 F CA -1.161 56.950 58.000 0.186 0.000 1.104 440 F CB 0.763 39.768 39.000 0.008 0.000 1.122 440 F HN 0.492 nan 8.300 nan 0.000 0.483 441 Y N 3.430 123.859 120.300 0.214 0.000 2.717 441 Y HA 0.432 4.983 4.550 0.002 0.000 0.329 441 Y C 0.158 176.161 175.900 0.171 0.000 1.017 441 Y CA -1.270 56.914 58.100 0.140 0.000 1.275 441 Y CB 0.591 39.091 38.460 0.068 0.000 1.109 441 Y HN 0.383 nan 8.280 nan 0.000 0.511 442 V N -0.298 119.755 119.914 0.231 0.000 2.973 442 V HA 0.867 4.989 4.120 0.002 0.000 0.314 442 V C -0.454 175.718 176.094 0.130 0.000 1.066 442 V CA -0.357 62.070 62.300 0.211 0.000 1.021 442 V CB 2.062 33.984 31.823 0.165 0.000 1.076 442 V HN 0.574 nan 8.190 nan 0.000 0.462 443 D N -0.427 120.046 120.400 0.122 0.000 2.913 443 D HA 0.670 5.312 4.640 0.002 0.000 0.293 443 D C -0.479 175.869 176.300 0.081 0.000 1.238 443 D CA 0.587 54.635 54.000 0.080 0.000 0.738 443 D CB 1.343 42.170 40.800 0.045 0.000 1.254 443 D HN 1.247 nan 8.370 nan 0.000 0.429 444 G N -0.883 107.957 108.800 0.068 0.000 0.000 444 G HA2 0.941 4.903 3.960 0.002 0.000 0.000 444 G HA3 0.941 4.903 3.960 0.002 0.000 0.000 444 G C -1.657 173.280 174.900 0.062 0.000 0.000 444 G CA 0.056 45.196 45.100 0.067 0.000 0.000 444 G HN 1.102 nan 8.290 nan 0.000 0.000 445 A N -1.757 121.100 122.820 0.061 0.000 2.549 445 A HA 1.027 5.349 4.320 0.002 0.000 0.291 445 A C -0.741 176.876 177.584 0.056 0.000 1.034 445 A CA 0.424 52.498 52.037 0.062 0.000 0.655 445 A CB 0.874 19.907 19.000 0.055 0.000 1.299 445 A HN 2.596 nan 8.150 nan 0.000 0.427 446 A N 0.331 123.185 122.820 0.055 0.000 2.594 446 A HA 0.803 5.124 4.320 0.002 0.000 0.291 446 A C -0.818 176.791 177.584 0.042 0.000 1.105 446 A CA -0.251 51.814 52.037 0.047 0.000 0.694 446 A CB 1.175 20.203 19.000 0.048 0.000 1.291 446 A HN 1.091 nan 8.150 nan 0.000 0.410 447 N N 0.103 118.824 118.700 0.035 0.000 2.589 447 N HA 0.210 4.951 4.740 0.002 0.000 0.232 447 N C 0.800 176.327 175.510 0.027 0.000 1.015 447 N CA -0.584 52.484 53.050 0.031 0.000 0.931 447 N CB 0.578 39.081 38.487 0.026 0.000 1.150 447 N HN 0.627 nan 8.380 nan 0.000 0.512 448 R N 2.654 123.171 120.500 0.027 0.000 2.371 448 R HA -0.142 4.199 4.340 0.002 0.000 0.226 448 R C 0.525 176.836 176.300 0.019 0.000 1.132 448 R CA 1.391 57.505 56.100 0.023 0.000 1.027 448 R CB -0.350 29.963 30.300 0.021 0.000 0.848 448 R HN 0.622 nan 8.270 nan 0.000 0.479 449 E N -0.040 120.171 120.200 0.018 0.000 2.447 449 E HA 0.001 4.353 4.350 0.002 0.000 0.195 449 E C 0.636 177.245 176.600 0.015 0.000 1.028 449 E CA 1.154 57.563 56.400 0.015 0.000 0.876 449 E CB 0.573 30.282 29.700 0.014 0.000 0.885 449 E HN 0.681 nan 8.360 nan 0.000 0.500 450 T N -2.994 111.570 114.554 0.017 0.000 3.041 450 T HA 0.163 4.515 4.350 0.002 0.000 0.276 450 T C 0.831 175.542 174.700 0.018 0.000 0.948 450 T CA -0.414 61.696 62.100 0.017 0.000 0.885 450 T CB 0.498 69.376 68.868 0.016 0.000 1.175 450 T HN -0.183 nan 8.240 nan 0.000 0.529 451 K N 0.261 120.673 120.400 0.021 0.000 3.553 451 K HA -0.096 4.225 4.320 0.002 0.000 0.303 451 K C 0.036 176.652 176.600 0.026 0.000 1.327 451 K CA 0.448 56.749 56.287 0.024 0.000 0.983 451 K CB -2.311 30.202 32.500 0.021 0.000 1.275 451 K HN 0.539 nan 8.250 nan 0.000 0.453 452 L N 0.508 121.746 121.223 0.025 0.000 2.395 452 L HA 0.533 4.874 4.340 0.002 0.000 0.269 452 L C 1.001 177.889 176.870 0.031 0.000 1.133 452 L CA 0.347 55.202 54.840 0.026 0.000 0.812 452 L CB 1.397 43.469 42.059 0.022 0.000 1.125 452 L HN 0.284 nan 8.230 nan 0.000 0.452 453 G N 1.871 110.691 108.800 0.033 0.000 2.632 453 G HA2 0.456 4.417 3.960 0.002 0.000 0.292 453 G HA3 0.456 4.417 3.960 0.002 0.000 0.292 453 G C -1.854 173.070 174.900 0.039 0.000 1.465 453 G CA -0.667 44.456 45.100 0.038 0.000 0.824 453 G HN 0.418 nan 8.290 nan 0.000 0.509 454 K N -0.372 120.052 120.400 0.040 0.000 2.316 454 K HA 0.789 5.111 4.320 0.002 0.000 0.251 454 K C -0.747 175.883 176.600 0.050 0.000 0.934 454 K CA -0.786 55.524 56.287 0.039 0.000 0.802 454 K CB 2.731 35.247 32.500 0.026 0.000 1.171 454 K HN 0.790 nan 8.250 nan 0.000 0.426 455 A N 1.237 124.091 122.820 0.057 0.000 2.422 455 A HA 0.882 5.203 4.320 0.002 0.000 0.302 455 A C -0.637 176.996 177.584 0.081 0.000 1.041 455 A CA -0.483 51.601 52.037 0.079 0.000 0.708 455 A CB 1.848 20.908 19.000 0.099 0.000 1.257 455 A HN 0.797 nan 8.150 nan 0.000 0.414 456 G N -0.112 108.747 108.800 0.099 0.000 2.554 456 G HA2 0.709 4.670 3.960 0.002 0.000 0.306 456 G HA3 0.709 4.670 3.960 0.002 0.000 0.306 456 G C -1.284 173.733 174.900 0.196 0.000 1.320 456 G CA 0.146 45.297 45.100 0.086 0.000 0.800 456 G HN 1.779 nan 8.290 nan 0.000 0.481 457 Y N -2.939 117.424 120.300 0.105 0.000 2.728 457 Y HA 0.848 5.399 4.550 0.002 0.000 0.330 457 Y C -1.135 174.817 175.900 0.087 0.000 1.234 457 Y CA -1.689 56.500 58.100 0.148 0.000 1.070 457 Y CB 1.987 40.617 38.460 0.282 0.000 1.300 457 Y HN 1.119 nan 8.280 nan 0.000 0.467 458 V N 1.886 121.947 119.914 0.245 0.000 2.766 458 V HA 0.450 4.571 4.120 0.002 0.000 0.286 458 V C -0.712 175.400 176.094 0.030 0.000 1.237 458 V CA 0.277 62.597 62.300 0.034 0.000 0.934 458 V CB 1.195 32.989 31.823 -0.049 0.000 1.068 458 V HN 1.349 nan 8.190 nan 0.000 0.451 459 T N 2.779 117.293 114.554 -0.067 0.000 2.847 459 T HA 0.325 4.676 4.350 0.002 0.000 0.279 459 T C 1.339 175.927 174.700 -0.186 0.000 0.984 459 T CA 0.094 62.068 62.100 -0.211 0.000 0.988 459 T CB 1.161 69.750 68.868 -0.465 0.000 1.040 459 T HN 0.846 nan 8.240 nan 0.000 0.528 460 N N 0.873 119.473 118.700 -0.166 0.000 2.270 460 N HA -0.124 4.618 4.740 0.002 0.000 0.181 460 N C 1.436 176.878 175.510 -0.113 0.000 1.016 460 N CA 0.824 53.788 53.050 -0.143 0.000 0.870 460 N CB -0.238 38.199 38.487 -0.083 0.000 0.979 460 N HN 0.634 nan 8.380 nan 0.000 0.431 461 K N -0.164 120.166 120.400 -0.115 0.000 2.211 461 K HA -0.003 4.319 4.320 0.002 0.000 0.203 461 K C 0.988 177.539 176.600 -0.082 0.000 1.050 461 K CA 1.151 57.385 56.287 -0.088 0.000 0.945 461 K CB 0.006 32.455 32.500 -0.086 0.000 0.732 461 K HN 0.539 nan 8.250 nan 0.000 0.451 462 G N 0.294 109.034 108.800 -0.100 0.000 2.624 462 G HA2 -0.174 3.788 3.960 0.002 0.000 0.190 462 G HA3 -0.174 3.788 3.960 0.002 0.000 0.190 462 G C -0.164 174.692 174.900 -0.072 0.000 1.008 462 G CA -0.552 44.499 45.100 -0.081 0.000 0.731 462 G HN 0.126 nan 8.290 nan 0.000 0.478 463 R N 0.650 121.111 120.500 -0.064 0.000 2.862 463 R HA 0.395 4.736 4.340 0.002 0.000 0.267 463 R C 0.328 176.604 176.300 -0.040 0.000 0.995 463 R CA 1.352 57.452 56.100 -0.000 0.000 1.140 463 R CB 0.173 30.517 30.300 0.073 0.000 1.031 463 R HN 0.554 nan 8.270 nan 0.000 0.459 464 Q N 0.659 120.388 119.800 -0.118 0.000 2.686 464 Q HA 0.299 4.640 4.340 0.002 0.000 0.266 464 Q C -2.063 173.647 176.000 -0.483 0.000 0.965 464 Q CA -0.778 54.814 55.803 -0.352 0.000 0.894 464 Q CB 1.479 30.101 28.738 -0.193 0.000 1.583 464 Q HN 0.570 nan 8.270 nan 0.000 0.405 465 K N 1.296 121.282 120.400 -0.691 0.000 2.639 465 K HA 0.653 4.975 4.320 0.002 0.000 0.279 465 K C -2.164 174.249 176.600 -0.313 0.000 0.976 465 K CA -0.410 55.607 56.287 -0.449 0.000 0.861 465 K CB 2.163 34.423 32.500 -0.400 0.000 1.436 465 K HN 0.604 nan 8.250 nan 0.000 0.400 466 V N -0.016 119.814 119.914 -0.140 0.000 2.851 466 V HA 0.792 4.914 4.120 0.002 0.000 0.307 466 V C -1.723 174.361 176.094 -0.017 0.000 1.129 466 V CA -0.588 61.674 62.300 -0.063 0.000 0.932 466 V CB 1.827 33.618 31.823 -0.052 0.000 1.024 466 V HN 0.470 nan 8.190 nan 0.000 0.426 467 V N 6.163 126.088 119.914 0.017 0.000 2.540 467 V HA 0.652 4.773 4.120 0.002 0.000 0.302 467 V C -2.259 173.856 176.094 0.034 0.000 1.035 467 V CA -1.547 60.773 62.300 0.033 0.000 0.873 467 V CB 2.216 34.075 31.823 0.059 0.000 0.992 467 V HN 0.953 nan 8.190 nan 0.000 0.428 468 P HA 0.542 nan 4.420 nan 0.000 0.281 468 P C -1.370 175.952 177.300 0.037 0.000 1.249 468 P CA -0.353 62.764 63.100 0.029 0.000 0.810 468 P CB 1.728 33.441 31.700 0.021 0.000 1.008 469 L N 0.844 122.090 121.223 0.037 0.000 2.393 469 L HA 0.556 4.898 4.340 0.002 0.000 0.260 469 L C 0.116 177.007 176.870 0.034 0.000 1.002 469 L CA -0.529 54.336 54.840 0.040 0.000 0.818 469 L CB 2.478 44.566 42.059 0.049 0.000 1.369 469 L HN 0.265 nan 8.230 nan 0.000 0.412 470 T N 0.427 115.001 114.554 0.033 0.000 2.863 470 T HA 0.345 4.696 4.350 0.002 0.000 0.285 470 T C -0.407 174.310 174.700 0.029 0.000 1.009 470 T CA -0.521 61.596 62.100 0.028 0.000 0.989 470 T CB 1.111 69.993 68.868 0.024 0.000 1.004 470 T HN 0.621 nan 8.240 nan 0.000 0.455 471 N N 1.508 120.224 118.700 0.027 0.000 2.641 471 N HA -0.140 4.602 4.740 0.002 0.000 0.267 471 N C -0.486 175.043 175.510 0.032 0.000 1.087 471 N CA 0.934 53.999 53.050 0.026 0.000 0.731 471 N CB -0.768 37.733 38.487 0.023 0.000 0.886 471 N HN 0.722 nan 8.380 nan 0.000 0.547 472 T N -1.333 113.243 114.554 0.036 0.000 2.812 472 T HA 0.784 5.135 4.350 0.002 0.000 0.294 472 T C -0.619 174.108 174.700 0.045 0.000 1.159 472 T CA 0.092 62.218 62.100 0.044 0.000 1.008 472 T CB 1.698 70.597 68.868 0.050 0.000 1.289 472 T HN 0.346 nan 8.240 nan 0.000 0.514 473 T N 0.115 114.701 114.554 0.054 0.000 2.906 473 T HA 0.429 4.780 4.350 0.002 0.000 0.295 473 T C 1.000 175.740 174.700 0.068 0.000 1.075 473 T CA -0.843 61.287 62.100 0.051 0.000 1.005 473 T CB 1.533 70.425 68.868 0.041 0.000 1.136 473 T HN 0.505 nan 8.240 nan 0.000 0.498 474 N N 0.355 119.093 118.700 0.063 0.000 2.242 474 N HA -0.213 4.528 4.740 0.002 0.000 0.191 474 N C 1.448 177.025 175.510 0.111 0.000 1.005 474 N CA 1.818 54.916 53.050 0.080 0.000 0.877 474 N CB -0.067 38.464 38.487 0.073 0.000 0.983 474 N HN 0.651 nan 8.380 nan 0.000 0.439 475 Q N 0.397 120.264 119.800 0.112 0.000 2.036 475 Q HA 0.092 4.434 4.340 0.002 0.000 0.195 475 Q C 2.069 178.239 176.000 0.284 0.000 0.971 475 Q CA 0.871 56.802 55.803 0.214 0.000 0.826 475 Q CB -0.089 28.674 28.738 0.041 0.000 0.896 475 Q HN 0.187 nan 8.270 nan 0.000 0.449 476 K N 0.047 120.571 120.400 0.208 0.000 2.059 476 K HA -0.182 4.139 4.320 0.002 0.000 0.212 476 K C 2.201 178.874 176.600 0.121 0.000 1.050 476 K CA 1.805 58.191 56.287 0.164 0.000 0.927 476 K CB -0.409 32.157 32.500 0.110 0.000 0.714 476 K HN 0.210 nan 8.250 nan 0.000 0.447 477 T N 0.992 115.612 114.554 0.110 0.000 2.699 477 T HA -0.200 4.152 4.350 0.002 0.000 0.268 477 T C 1.675 176.436 174.700 0.102 0.000 1.036 477 T CA 1.606 63.764 62.100 0.096 0.000 1.147 477 T CB -0.182 68.738 68.868 0.086 0.000 0.862 477 T HN 0.344 nan 8.240 nan 0.000 0.446 478 E N 0.287 120.558 120.200 0.118 0.000 2.038 478 E HA -0.085 4.266 4.350 0.002 0.000 0.195 478 E C 2.213 178.856 176.600 0.073 0.000 1.000 478 E CA 0.946 57.410 56.400 0.108 0.000 0.803 478 E CB -0.230 29.557 29.700 0.145 0.000 0.750 478 E HN 0.389 nan 8.360 nan 0.000 0.448 479 L N 0.413 121.665 121.223 0.049 0.000 1.970 479 L HA -0.295 4.046 4.340 0.002 0.000 0.212 479 L C 2.757 179.652 176.870 0.042 0.000 1.071 479 L CA 1.540 56.373 54.840 -0.010 0.000 0.751 479 L CB -0.474 41.553 42.059 -0.054 0.000 0.889 479 L HN 0.213 nan 8.230 nan 0.000 0.432 480 Q N -0.066 119.776 119.800 0.069 0.000 2.156 480 Q HA -0.288 4.053 4.340 0.002 0.000 0.211 480 Q C 2.055 178.157 176.000 0.169 0.000 0.995 480 Q CA 2.526 58.404 55.803 0.125 0.000 0.877 480 Q CB -0.359 28.446 28.738 0.112 0.000 0.920 480 Q HN 0.506 nan 8.270 nan 0.000 0.416 481 A N 0.111 123.009 122.820 0.130 0.000 1.865 481 A HA -0.191 4.130 4.320 0.002 0.000 0.217 481 A C 2.151 179.803 177.584 0.115 0.000 1.191 481 A CA 1.749 53.871 52.037 0.142 0.000 0.623 481 A CB -0.912 18.167 19.000 0.131 0.000 0.826 481 A HN 0.513 nan 8.150 nan 0.000 0.444 482 I N -1.688 118.927 120.570 0.075 0.000 2.423 482 I HA -0.278 3.894 4.170 0.002 0.000 0.254 482 I C 2.442 178.572 176.117 0.022 0.000 1.151 482 I CA 1.552 62.861 61.300 0.016 0.000 1.421 482 I CB -0.388 37.607 38.000 -0.008 0.000 1.079 482 I HN 0.547 nan 8.210 nan 0.000 0.431 483 Y N 1.849 122.106 120.300 -0.071 0.000 2.114 483 Y HA -0.222 4.329 4.550 0.002 0.000 0.284 483 Y C 2.272 178.112 175.900 -0.099 0.000 1.143 483 Y CA 1.451 59.501 58.100 -0.084 0.000 1.135 483 Y CB -0.595 37.837 38.460 -0.047 0.000 0.980 483 Y HN 0.001 nan 8.280 nan 0.000 0.499 484 L N -0.089 121.072 121.223 -0.104 0.000 1.971 484 L HA -0.288 4.054 4.340 0.002 0.000 0.215 484 L C 2.732 179.380 176.870 -0.371 0.000 1.072 484 L CA 1.638 56.370 54.840 -0.180 0.000 0.758 484 L CB -1.373 40.762 42.059 0.127 0.000 0.889 484 L HN 0.280 nan 8.230 nan 0.000 0.433 485 A N -0.466 122.101 122.820 -0.422 0.000 2.131 485 A HA -0.149 4.172 4.320 0.002 0.000 0.220 485 A C 2.263 179.269 177.584 -0.963 0.000 1.158 485 A CA 1.434 52.935 52.037 -0.894 0.000 0.665 485 A CB -0.578 18.078 19.000 -0.574 0.000 0.795 485 A HN 0.420 nan 8.150 nan 0.000 0.460 486 L N -1.680 119.220 121.223 -0.539 0.000 2.162 486 L HA -0.134 4.207 4.340 0.002 0.000 0.205 486 L C 2.813 179.458 176.870 -0.375 0.000 1.086 486 L CA 0.963 55.555 54.840 -0.414 0.000 0.778 486 L CB -0.414 41.510 42.059 -0.225 0.000 0.928 486 L HN 0.484 nan 8.230 nan 0.000 0.446 487 Q N -0.021 119.536 119.800 -0.404 0.000 2.020 487 Q HA -0.154 4.187 4.340 0.002 0.000 0.198 487 Q C 0.564 176.419 176.000 -0.241 0.000 0.974 487 Q CA 1.190 56.798 55.803 -0.324 0.000 0.829 487 Q CB -0.012 28.487 28.738 -0.398 0.000 0.894 487 Q HN 0.378 nan 8.270 nan 0.000 0.433 488 D N 1.082 121.323 120.400 -0.265 0.000 2.494 488 D HA 0.011 4.652 4.640 0.002 0.000 0.249 488 D C -0.122 176.142 176.300 -0.059 0.000 1.223 488 D CA 0.225 54.157 54.000 -0.113 0.000 0.865 488 D CB -0.222 40.564 40.800 -0.024 0.000 0.974 488 D HN 0.126 nan 8.370 nan 0.000 0.491 489 S N -2.070 113.524 115.700 -0.177 0.000 2.709 489 S HA 0.804 5.275 4.470 0.002 0.000 0.302 489 S C 0.527 175.104 174.600 -0.038 0.000 1.127 489 S CA -0.871 57.268 58.200 -0.102 0.000 0.905 489 S CB 2.159 65.122 63.200 -0.396 0.000 1.151 489 S HN 0.077 nan 8.310 nan 0.000 0.510 490 G N -0.355 108.452 108.800 0.012 0.000 2.695 490 G HA2 0.484 4.446 3.960 0.002 0.000 0.213 490 G HA3 0.484 4.446 3.960 0.002 0.000 0.213 490 G C 0.107 175.001 174.900 -0.010 0.000 1.406 490 G CA -0.809 44.297 45.100 0.009 0.000 1.049 490 G HN 0.522 nan 8.290 nan 0.000 0.573 491 L N -0.101 121.124 121.223 0.004 0.000 2.478 491 L HA 0.241 4.582 4.340 0.002 0.000 0.223 491 L C 1.032 177.908 176.870 0.010 0.000 1.140 491 L CA 1.017 55.859 54.840 0.003 0.000 0.842 491 L CB -0.330 41.736 42.059 0.011 0.000 0.953 491 L HN 0.403 nan 8.230 nan 0.000 0.452 492 E N -1.072 119.140 120.200 0.020 0.000 2.248 492 E HA 0.679 5.031 4.350 0.002 0.000 0.267 492 E C -1.265 175.362 176.600 0.046 0.000 0.877 492 E CA -0.472 55.948 56.400 0.033 0.000 0.759 492 E CB 2.836 32.557 29.700 0.037 0.000 1.182 492 E HN -0.229 nan 8.360 nan 0.000 0.418 493 V N 1.901 121.846 119.914 0.052 0.000 3.147 493 V HA 0.429 4.551 4.120 0.002 0.000 0.306 493 V C -1.104 175.066 176.094 0.126 0.000 1.209 493 V CA -1.137 61.210 62.300 0.079 0.000 1.023 493 V CB 2.471 34.270 31.823 -0.040 0.000 1.059 493 V HN 0.582 nan 8.190 nan 0.000 0.435 494 N N 1.856 120.671 118.700 0.191 0.000 2.576 494 N HA 0.661 5.402 4.740 0.002 0.000 0.269 494 N C -1.211 174.438 175.510 0.231 0.000 1.058 494 N CA -0.191 52.991 53.050 0.220 0.000 0.860 494 N CB 1.325 39.906 38.487 0.156 0.000 1.249 494 N HN 0.638 nan 8.380 nan 0.000 0.525 495 I N 0.945 121.612 120.570 0.161 0.000 2.525 495 I HA 0.595 4.767 4.170 0.002 0.000 0.301 495 I C -0.003 176.122 176.117 0.014 0.000 0.992 495 I CA -1.371 59.983 61.300 0.091 0.000 1.162 495 I CB 1.782 39.787 38.000 0.008 0.000 1.332 495 I HN 0.106 nan 8.210 nan 0.000 0.458 496 V N 1.647 121.512 119.914 -0.082 0.000 2.709 496 V HA 0.809 4.930 4.120 0.002 0.000 0.308 496 V C -0.748 175.269 176.094 -0.127 0.000 1.062 496 V CA -0.071 62.123 62.300 -0.176 0.000 0.901 496 V CB 1.786 33.340 31.823 -0.449 0.000 1.003 496 V HN 0.865 nan 8.190 nan 0.000 0.425 497 T N 1.930 116.440 114.554 -0.074 0.000 2.883 497 T HA 0.536 4.888 4.350 0.002 0.000 0.301 497 T C -0.189 174.461 174.700 -0.084 0.000 1.158 497 T CA 0.338 62.420 62.100 -0.029 0.000 1.007 497 T CB 1.984 70.883 68.868 0.052 0.000 1.186 497 T HN 1.086 nan 8.240 nan 0.000 0.499 498 D N 0.881 121.231 120.400 -0.082 0.000 2.342 498 D HA 0.192 4.834 4.640 0.002 0.000 0.221 498 D C 0.499 176.959 176.300 0.266 0.000 1.101 498 D CA -0.162 53.738 54.000 -0.166 0.000 0.837 498 D CB 0.247 40.954 40.800 -0.155 0.000 0.938 498 D HN 0.233 nan 8.370 nan 0.000 0.508 499 S N 0.403 116.273 115.700 0.284 0.000 2.642 499 S HA 0.080 4.552 4.470 0.002 0.000 0.309 499 S C 1.058 175.837 174.600 0.297 0.000 1.125 499 S CA -0.538 57.836 58.200 0.290 0.000 1.055 499 S CB 0.646 63.951 63.200 0.175 0.000 1.157 499 S HN 0.232 nan 8.310 nan 0.000 0.513 500 Q N 3.363 123.337 119.800 0.291 0.000 2.096 500 Q HA -0.184 4.157 4.340 0.002 0.000 0.204 500 Q C 1.385 177.424 176.000 0.066 0.000 0.982 500 Q CA 1.964 57.770 55.803 0.006 0.000 0.850 500 Q CB -0.242 28.456 28.738 -0.065 0.000 0.901 500 Q HN 0.962 nan 8.270 nan 0.000 0.422 501 Y N 0.336 120.649 120.300 0.022 0.000 2.049 501 Y HA -0.294 4.257 4.550 0.002 0.000 0.277 501 Y C 2.003 177.921 175.900 0.030 0.000 1.143 501 Y CA 1.726 59.842 58.100 0.027 0.000 1.115 501 Y CB -1.102 37.388 38.460 0.050 0.000 0.975 501 Y HN 0.148 nan 8.280 nan 0.000 0.487 502 A N 0.724 123.380 122.820 -0.274 0.000 1.859 502 A HA -0.244 4.077 4.320 0.002 0.000 0.217 502 A C 2.303 179.780 177.584 -0.179 0.000 1.198 502 A CA 2.112 53.921 52.037 -0.380 0.000 0.629 502 A CB -1.587 17.302 19.000 -0.185 0.000 0.830 502 A HN 0.622 nan 8.150 nan 0.000 0.446 503 L N 0.313 121.500 121.223 -0.060 0.000 2.137 503 L HA -0.151 4.191 4.340 0.002 0.000 0.213 503 L C 2.262 179.098 176.870 -0.056 0.000 1.085 503 L CA 2.422 57.237 54.840 -0.041 0.000 0.760 503 L CB -1.098 40.951 42.059 -0.018 0.000 0.893 503 L HN 0.347 nan 8.230 nan 0.000 0.434 504 G N 0.150 108.911 108.800 -0.064 0.000 2.511 504 G HA2 -0.240 3.721 3.960 0.002 0.000 0.216 504 G HA3 -0.240 3.721 3.960 0.002 0.000 0.216 504 G C 1.497 176.453 174.900 0.093 0.000 1.218 504 G CA 1.204 46.289 45.100 -0.024 0.000 0.788 504 G HN 0.408 nan 8.290 nan 0.000 0.560 505 I N 1.671 122.259 120.570 0.030 0.000 2.053 505 I HA -0.217 3.954 4.170 0.002 0.000 0.236 505 I C 2.893 179.067 176.117 0.096 0.000 1.038 505 I CA 1.349 62.674 61.300 0.041 0.000 1.304 505 I CB -1.358 36.509 38.000 -0.221 0.000 1.023 505 I HN 0.110 nan 8.210 nan 0.000 0.395 506 I N 0.990 121.572 120.570 0.020 0.000 2.121 506 I HA -0.362 3.809 4.170 0.002 0.000 0.243 506 I C 2.670 178.915 176.117 0.213 0.000 1.047 506 I CA 1.918 63.271 61.300 0.089 0.000 1.308 506 I CB -1.730 36.283 38.000 0.022 0.000 1.015 506 I HN 0.471 nan 8.210 nan 0.000 0.410 507 Q N 0.342 120.272 119.800 0.217 0.000 2.297 507 Q HA -0.118 4.223 4.340 0.002 0.000 0.208 507 Q C 2.128 178.389 176.000 0.434 0.000 0.981 507 Q CA 1.513 57.504 55.803 0.313 0.000 0.876 507 Q CB -0.246 28.667 28.738 0.292 0.000 0.921 507 Q HN 0.637 nan 8.270 nan 0.000 0.446 508 A N 0.486 123.582 122.820 0.459 0.000 2.235 508 A HA -0.093 4.229 4.320 0.002 0.000 0.208 508 A C 0.370 178.065 177.584 0.185 0.000 1.172 508 A CA 0.130 52.359 52.037 0.320 0.000 0.786 508 A CB -0.068 19.160 19.000 0.380 0.000 0.804 508 A HN 0.409 nan 8.150 nan 0.000 0.479 509 Q N -1.160 118.747 119.800 0.178 0.000 2.451 509 Q HA -0.132 4.209 4.340 0.002 0.000 0.305 509 Q C -2.292 173.699 176.000 -0.014 0.000 1.345 509 Q CA 0.462 56.247 55.803 -0.030 0.000 0.854 509 Q CB -1.666 26.919 28.738 -0.255 0.000 1.162 509 Q HN 0.629 nan 8.270 nan 0.000 0.440 510 P HA -0.012 nan 4.420 nan 0.000 0.271 510 P C -0.147 177.216 177.300 0.105 0.000 1.218 510 P CA 0.434 63.589 63.100 0.092 0.000 0.780 510 P CB 0.919 32.698 31.700 0.132 0.000 0.901 511 D N 0.763 121.180 120.400 0.028 0.000 2.469 511 D HA 0.096 4.737 4.640 0.002 0.000 0.213 511 D C -0.129 176.103 176.300 -0.114 0.000 1.135 511 D CA 0.082 54.046 54.000 -0.061 0.000 0.834 511 D CB 0.175 40.875 40.800 -0.167 0.000 1.009 511 D HN 0.412 nan 8.370 nan 0.000 0.507 512 K N -1.241 119.141 120.400 -0.030 0.000 2.546 512 K HA 0.670 4.992 4.320 0.002 0.000 0.264 512 K C -1.219 175.416 176.600 0.058 0.000 0.937 512 K CA -0.921 55.353 56.287 -0.022 0.000 0.833 512 K CB 2.272 34.750 32.500 -0.036 0.000 1.378 512 K HN -0.058 nan 8.250 nan 0.000 0.432 513 S N 0.370 116.109 115.700 0.064 0.000 2.656 513 S HA 0.263 4.734 4.470 0.002 0.000 0.273 513 S C -0.806 173.839 174.600 0.075 0.000 1.168 513 S CA -0.666 57.627 58.200 0.155 0.000 0.817 513 S CB 1.807 65.197 63.200 0.316 0.000 1.146 513 S HN 0.736 nan 8.310 nan 0.000 0.475 514 E N 0.784 121.027 120.200 0.072 0.000 2.465 514 E HA 0.207 4.559 4.350 0.002 0.000 0.195 514 E C -0.534 176.095 176.600 0.049 0.000 1.028 514 E CA -0.078 56.339 56.400 0.028 0.000 0.899 514 E CB 0.952 30.649 29.700 -0.006 0.000 1.032 514 E HN 0.298 nan 8.360 nan 0.000 0.468 515 S N 0.809 116.565 115.700 0.094 0.000 2.474 515 S HA 0.102 4.574 4.470 0.002 0.000 0.321 515 S C 0.763 175.365 174.600 0.005 0.000 1.080 515 S CA -0.532 57.712 58.200 0.073 0.000 1.106 515 S CB 1.431 64.719 63.200 0.147 0.000 0.984 515 S HN 0.126 nan 8.310 nan 0.000 0.464 516 E N 4.544 124.732 120.200 -0.019 0.000 2.048 516 E HA -0.206 4.145 4.350 0.002 0.000 0.202 516 E C 1.679 178.206 176.600 -0.122 0.000 1.021 516 E CA 2.169 58.534 56.400 -0.059 0.000 0.825 516 E CB -0.447 29.224 29.700 -0.049 0.000 0.756 516 E HN 0.795 nan 8.360 nan 0.000 0.454 517 L N -0.294 120.849 121.223 -0.134 0.000 1.990 517 L HA -0.224 4.117 4.340 0.002 0.000 0.213 517 L C 2.343 179.055 176.870 -0.264 0.000 1.072 517 L CA 1.790 56.485 54.840 -0.241 0.000 0.755 517 L CB -0.300 41.665 42.059 -0.156 0.000 0.889 517 L HN 0.175 nan 8.230 nan 0.000 0.432 518 V N -0.072 119.744 119.914 -0.162 0.000 2.720 518 V HA -0.240 3.881 4.120 0.002 0.000 0.256 518 V C 2.146 178.154 176.094 -0.144 0.000 1.082 518 V CA 1.559 63.755 62.300 -0.174 0.000 1.101 518 V CB -0.933 30.774 31.823 -0.194 0.000 0.693 518 V HN 0.497 nan 8.190 nan 0.000 0.479 519 N N 0.238 118.865 118.700 -0.121 0.000 2.135 519 N HA -0.128 4.613 4.740 0.002 0.000 0.186 519 N C 1.995 177.426 175.510 -0.132 0.000 1.027 519 N CA 1.305 54.294 53.050 -0.103 0.000 0.849 519 N CB -0.209 38.229 38.487 -0.081 0.000 1.002 519 N HN 0.580 nan 8.380 nan 0.000 0.425 520 Q N 0.458 120.138 119.800 -0.199 0.000 2.050 520 Q HA -0.028 4.313 4.340 0.002 0.000 0.202 520 Q C 2.177 178.090 176.000 -0.144 0.000 0.980 520 Q CA 0.932 56.609 55.803 -0.210 0.000 0.840 520 Q CB -0.074 28.396 28.738 -0.447 0.000 0.898 520 Q HN 0.388 nan 8.270 nan 0.000 0.424 521 I N 0.832 121.265 120.570 -0.228 0.000 2.151 521 I HA -0.309 3.862 4.170 0.002 0.000 0.243 521 I C 2.174 178.236 176.117 -0.093 0.000 1.080 521 I CA 0.937 62.187 61.300 -0.082 0.000 1.339 521 I CB -0.442 37.486 38.000 -0.121 0.000 1.039 521 I HN 0.261 nan 8.210 nan 0.000 0.409 522 I N 0.716 121.220 120.570 -0.111 0.000 2.099 522 I HA -0.341 3.831 4.170 0.002 0.000 0.239 522 I C 2.581 178.639 176.117 -0.099 0.000 1.066 522 I CA 1.879 63.117 61.300 -0.104 0.000 1.324 522 I CB -1.519 36.449 38.000 -0.053 0.000 1.037 522 I HN 0.420 nan 8.210 nan 0.000 0.401 523 E N 0.982 121.139 120.200 -0.072 0.000 2.108 523 E HA -0.358 3.993 4.350 0.002 0.000 0.203 523 E C 2.219 178.802 176.600 -0.030 0.000 1.022 523 E CA 2.254 58.626 56.400 -0.047 0.000 0.823 523 E CB -0.130 29.548 29.700 -0.036 0.000 0.744 523 E HN 0.392 nan 8.360 nan 0.000 0.456 524 Q N 0.320 120.112 119.800 -0.014 0.000 2.167 524 Q HA -0.056 4.285 4.340 0.002 0.000 0.202 524 Q C 2.162 178.110 176.000 -0.087 0.000 0.970 524 Q CA 1.210 57.001 55.803 -0.021 0.000 0.855 524 Q CB -0.120 28.636 28.738 0.030 0.000 0.911 524 Q HN 0.448 nan 8.270 nan 0.000 0.438 525 L N -0.414 120.712 121.223 -0.161 0.000 2.141 525 L HA -0.125 4.216 4.340 0.002 0.000 0.209 525 L C 1.739 178.484 176.870 -0.207 0.000 1.094 525 L CA 0.392 55.054 54.840 -0.296 0.000 0.763 525 L CB -0.341 41.337 42.059 -0.634 0.000 0.908 525 L HN 0.302 nan 8.230 nan 0.000 0.437 526 I N -0.098 120.424 120.570 -0.081 0.000 2.546 526 I HA -0.207 3.964 4.170 0.002 0.000 0.255 526 I C 2.210 178.363 176.117 0.061 0.000 1.163 526 I CA 1.354 62.701 61.300 0.078 0.000 1.457 526 I CB -0.865 37.225 38.000 0.149 0.000 1.092 526 I HN 0.276 nan 8.210 nan 0.000 0.434 527 K N 0.623 121.031 120.400 0.014 0.000 2.288 527 K HA -0.046 4.275 4.320 0.002 0.000 0.201 527 K C 0.726 177.328 176.600 0.004 0.000 1.048 527 K CA 0.456 56.752 56.287 0.014 0.000 0.956 527 K CB 0.162 32.660 32.500 -0.003 0.000 0.746 527 K HN 0.191 nan 8.250 nan 0.000 0.461 528 K N 0.819 121.210 120.400 -0.015 0.000 2.102 528 K HA 0.032 4.353 4.320 0.002 0.000 0.244 528 K C 0.775 177.386 176.600 0.019 0.000 1.021 528 K CA 0.160 56.440 56.287 -0.013 0.000 0.913 528 K CB 0.981 33.455 32.500 -0.043 0.000 1.062 528 K HN 0.040 nan 8.250 nan 0.000 0.485 529 E N 0.326 120.540 120.200 0.024 0.000 2.465 529 E HA 0.046 4.398 4.350 0.002 0.000 0.209 529 E C -0.722 175.908 176.600 0.050 0.000 0.951 529 E CA 0.288 56.712 56.400 0.040 0.000 0.997 529 E CB 0.570 30.290 29.700 0.033 0.000 1.025 529 E HN 0.335 nan 8.360 nan 0.000 0.500 530 K N 1.025 121.453 120.400 0.046 0.000 2.690 530 K HA 0.296 4.617 4.320 0.002 0.000 0.264 530 K C -1.545 175.097 176.600 0.070 0.000 1.040 530 K CA -0.451 55.875 56.287 0.066 0.000 0.946 530 K CB 2.456 34.992 32.500 0.058 0.000 1.268 530 K HN -0.131 nan 8.250 nan 0.000 0.473 531 V N 1.921 121.888 119.914 0.089 0.000 2.815 531 V HA 0.536 4.657 4.120 0.002 0.000 0.314 531 V C -1.076 175.124 176.094 0.176 0.000 1.064 531 V CA -0.989 61.361 62.300 0.084 0.000 0.952 531 V CB 1.661 33.493 31.823 0.015 0.000 1.020 531 V HN 0.755 nan 8.190 nan 0.000 0.439 532 Y N 3.539 123.849 120.300 0.018 0.000 2.274 532 Y HA 0.658 5.210 4.550 0.002 0.000 0.323 532 Y C -1.714 174.200 175.900 0.023 0.000 1.171 532 Y CA -0.733 57.386 58.100 0.032 0.000 1.163 532 Y CB 1.103 39.584 38.460 0.034 0.000 1.183 532 Y HN 0.545 nan 8.280 nan 0.000 0.424 533 L N 5.717 126.741 121.223 -0.332 0.000 2.307 533 L HA 0.916 5.257 4.340 0.002 0.000 0.282 533 L C -0.051 176.588 176.870 -0.384 0.000 1.051 533 L CA -0.440 54.263 54.840 -0.229 0.000 0.804 533 L CB 1.561 43.549 42.059 -0.119 0.000 1.197 533 L HN 0.699 nan 8.230 nan 0.000 0.431 534 A N 1.692 124.420 122.820 -0.152 0.000 2.413 534 A HA 0.726 5.048 4.320 0.002 0.000 0.307 534 A C -1.773 175.847 177.584 0.060 0.000 1.087 534 A CA -0.531 51.473 52.037 -0.054 0.000 0.750 534 A CB 0.971 20.029 19.000 0.097 0.000 1.296 534 A HN 0.691 nan 8.150 nan 0.000 0.423 535 W N 1.418 122.671 121.300 -0.079 0.000 2.497 535 W HA 0.626 5.285 4.660 -0.001 0.000 0.359 535 W C -0.659 175.838 176.519 -0.037 0.000 1.131 535 W CA 0.144 57.454 57.345 -0.058 0.000 1.280 535 W CB 1.782 31.208 29.460 -0.056 0.000 1.319 535 W HN 1.097 nan 8.180 nan 0.000 0.626 536 V N 1.685 120.969 119.914 -1.050 0.000 3.023 536 V HA 0.502 4.623 4.120 0.002 0.000 0.294 536 V C -2.752 172.555 176.094 -1.311 0.000 1.324 536 V CA -2.555 59.204 62.300 -0.902 0.000 0.979 536 V CB 1.048 32.619 31.823 -0.420 0.000 1.093 536 V HN 0.546 nan 8.190 nan 0.000 0.434 537 P HA -0.029 nan 4.420 nan 0.000 0.267 537 P C 0.833 177.882 177.300 -0.419 0.000 1.158 537 P CA 1.549 64.315 63.100 -0.557 0.000 0.756 537 P CB 0.368 31.931 31.700 -0.228 0.000 0.766 538 A N 3.716 126.436 122.820 -0.167 0.000 1.824 538 A HA -0.151 4.170 4.320 0.002 0.000 0.215 538 A C 0.983 178.546 177.584 -0.035 0.000 1.244 538 A CA 1.429 53.456 52.037 -0.017 0.000 0.604 538 A CB -1.341 17.787 19.000 0.214 0.000 0.900 538 A HN 0.668 nan 8.150 nan 0.000 0.455 539 H N -0.431 118.625 119.070 -0.023 0.000 2.655 539 H HA 0.420 4.978 4.556 0.003 0.000 0.309 539 H C -0.064 175.251 175.328 -0.022 0.000 1.180 539 H CA -0.162 55.878 56.048 -0.013 0.000 1.087 539 H CB -0.107 29.658 29.762 0.006 0.000 1.494 539 H HN 0.199 nan 8.280 nan 0.000 0.515 540 K N -0.633 119.773 120.400 0.011 0.000 2.362 540 K HA 0.377 4.698 4.320 0.002 0.000 0.245 540 K C 1.521 178.113 176.600 -0.014 0.000 1.040 540 K CA -0.247 56.037 56.287 -0.005 0.000 0.961 540 K CB 0.470 32.941 32.500 -0.048 0.000 1.252 540 K HN 0.286 nan 8.250 nan 0.000 0.503 541 G N 0.833 109.627 108.800 -0.009 0.000 3.262 541 G HA2 0.098 4.059 3.960 0.002 0.000 0.228 541 G HA3 0.098 4.059 3.960 0.002 0.000 0.228 541 G C 0.004 174.897 174.900 -0.011 0.000 1.197 541 G CA -0.256 44.840 45.100 -0.008 0.000 0.819 541 G HN 0.311 nan 8.290 nan 0.000 0.531 542 I N 1.447 122.004 120.570 -0.020 0.000 3.087 542 I HA -0.078 4.094 4.170 0.002 0.000 0.318 542 I C 1.904 178.030 176.117 0.016 0.000 1.209 542 I CA 0.137 61.435 61.300 -0.002 0.000 1.460 542 I CB -0.380 37.611 38.000 -0.015 0.000 1.306 542 I HN 0.129 nan 8.210 nan 0.000 0.560 543 G N 4.918 113.738 108.800 0.033 0.000 2.511 543 G HA2 -0.162 3.799 3.960 0.002 0.000 0.216 543 G HA3 -0.162 3.799 3.960 0.002 0.000 0.216 543 G C 1.377 176.252 174.900 -0.041 0.000 1.218 543 G CA 0.830 45.929 45.100 -0.002 0.000 0.788 543 G HN 0.809 nan 8.290 nan 0.000 0.560 544 G N 0.360 109.134 108.800 -0.044 0.000 2.459 544 G HA2 -0.129 3.833 3.960 0.002 0.000 0.213 544 G HA3 -0.129 3.833 3.960 0.002 0.000 0.213 544 G C 1.614 176.574 174.900 0.100 0.000 1.155 544 G CA 0.972 45.933 45.100 -0.232 0.000 0.811 544 G HN 0.515 nan 8.290 nan 0.000 0.534 545 N N 0.976 119.859 118.700 0.304 0.000 2.205 545 N HA -0.148 4.594 4.740 0.002 0.000 0.186 545 N C 1.944 177.477 175.510 0.037 0.000 1.015 545 N CA 1.811 54.961 53.050 0.166 0.000 0.862 545 N CB -0.227 38.289 38.487 0.048 0.000 0.986 545 N HN 0.529 nan 8.380 nan 0.000 0.429 546 E N -0.496 119.710 120.200 0.010 0.000 2.077 546 E HA -0.250 4.101 4.350 0.002 0.000 0.193 546 E C 1.808 178.392 176.600 -0.028 0.000 0.989 546 E CA 1.013 57.398 56.400 -0.025 0.000 0.800 546 E CB -0.083 29.602 29.700 -0.024 0.000 0.746 546 E HN 0.347 nan 8.360 nan 0.000 0.452 547 Q N 0.203 119.986 119.800 -0.030 0.000 1.967 547 Q HA -0.142 4.200 4.340 0.002 0.000 0.202 547 Q C 2.332 178.317 176.000 -0.026 0.000 0.985 547 Q CA 2.237 58.016 55.803 -0.040 0.000 0.839 547 Q CB -0.377 28.319 28.738 -0.069 0.000 0.906 547 Q HN 0.311 nan 8.270 nan 0.000 0.423 548 V N 0.647 120.560 119.914 -0.001 0.000 2.453 548 V HA -0.285 3.837 4.120 0.002 0.000 0.252 548 V C 1.792 177.887 176.094 0.001 0.000 1.068 548 V CA 2.073 64.383 62.300 0.016 0.000 1.070 548 V CB -0.862 31.009 31.823 0.080 0.000 0.664 548 V HN 0.347 nan 8.190 nan 0.000 0.461 549 D N 0.472 120.863 120.400 -0.016 0.000 2.097 549 D HA -0.199 4.442 4.640 0.002 0.000 0.197 549 D C 2.228 178.508 176.300 -0.032 0.000 0.984 549 D CA 1.629 55.603 54.000 -0.043 0.000 0.826 549 D CB -0.205 40.538 40.800 -0.095 0.000 0.973 549 D HN 0.431 nan 8.370 nan 0.000 0.460 550 K N -0.311 120.072 120.400 -0.029 0.000 2.152 550 K HA -0.113 4.208 4.320 0.002 0.000 0.206 550 K C 2.205 178.796 176.600 -0.016 0.000 1.048 550 K CA 0.771 57.046 56.287 -0.020 0.000 0.933 550 K CB -0.106 32.381 32.500 -0.021 0.000 0.721 550 K HN 0.196 nan 8.250 nan 0.000 0.447 551 L N 0.500 121.711 121.223 -0.020 0.000 1.988 551 L HA -0.181 4.160 4.340 0.002 0.000 0.207 551 L C 2.378 179.241 176.870 -0.012 0.000 1.071 551 L CA 1.431 56.258 54.840 -0.022 0.000 0.744 551 L CB -0.594 41.445 42.059 -0.034 0.000 0.893 551 L HN 0.156 nan 8.230 nan 0.000 0.433 552 V N -3.107 116.805 119.914 -0.004 0.000 2.720 552 V HA -0.109 4.013 4.120 0.002 0.000 0.256 552 V C 1.106 177.209 176.094 0.014 0.000 1.082 552 V CA 1.253 63.559 62.300 0.009 0.000 1.101 552 V CB -1.063 30.773 31.823 0.021 0.000 0.693 552 V HN 0.496 nan 8.190 nan 0.000 0.479 553 S N 0.595 116.301 115.700 0.010 0.000 2.328 553 S HA 0.841 5.312 4.470 0.002 0.000 0.204 553 S C 0.191 174.799 174.600 0.013 0.000 1.475 553 S CA -0.113 58.098 58.200 0.018 0.000 1.148 553 S CB 0.696 63.912 63.200 0.027 0.000 1.077 553 S HN 0.943 nan 8.310 nan 0.000 0.479 554 A N 0.000 122.826 122.820 0.010 0.000 2.254 554 A HA 0.000 4.321 4.320 0.002 0.000 0.244 554 A CA 0.000 52.041 52.037 0.007 0.000 0.836 554 A CB 0.000 19.003 19.000 0.005 0.000 0.831 554 A HN 0.000 nan 8.150 nan 0.000 0.486