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 1jlb_1_B DATA FIRST_RESID 5 DATA SEQUENCE IETVPVKLKP GMDGPKVKQW PLTEEKIKAL VEICTEMEKE GKISKIGPEN DATA SEQUENCE PYNTPVFAIK KKDSTKWRKL VDFRELNKRT QDFXXXXXGI PHPAGLKKKK DATA SEQUENCE SVTVLDVGDA YFSVPLDEDF RKYTAFTIPS INNETPGIRY QYNVLPQGWK DATA SEQUENCE GSPAIFQSSM TKILEPFRKQ NPDIVICQYM DDLYVGSDLE IGQHRTKIEE DATA SEQUENCE LRQHLLRWGX XXXXXXXXXX XXXXXXGYEL HPDKWTVQPI VLPEKDSWTV DATA SEQUENCE NDIQKLVGKL NWASQIYPGI KVRQLCKLLR GTKALTEVIP LTEEAELELA DATA SEQUENCE ENREILKEPV HGVYYDPSKD LIAEIQKQGQ GQWTYQIYQE PFKNLKTGKY DATA SEQUENCE ARMRGAHTND VKQLTEAVQK ITTESIVIWG KTPKFKLPIQ KETWETWWTE DATA SEQUENCE YWQATWIPEW EFVNTPPLVK LWYQLEK 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.151 176.117 0.057 0.000 1.063 5 I CA 0.000 61.337 61.300 0.062 0.000 1.566 5 I CB 0.000 38.040 38.000 0.067 0.000 1.214 6 E N 2.578 122.806 120.200 0.048 0.000 2.344 6 E HA 0.309 4.662 4.350 0.005 0.000 0.270 6 E C -0.443 176.187 176.600 0.051 0.000 1.021 6 E CA 0.142 56.569 56.400 0.044 0.000 0.887 6 E CB 1.079 30.800 29.700 0.035 0.000 0.997 6 E HN 0.631 nan 8.360 nan 0.000 0.429 7 T N -0.480 114.108 114.554 0.057 0.000 2.867 7 T HA 0.382 4.735 4.350 0.005 0.000 0.282 7 T C 0.348 175.082 174.700 0.057 0.000 1.000 7 T CA -1.013 61.126 62.100 0.066 0.000 1.042 7 T CB 1.424 70.341 68.868 0.082 0.000 0.973 7 T HN 0.215 nan 8.240 nan 0.000 0.465 8 V N 2.303 122.248 119.914 0.052 0.000 2.614 8 V HA 0.524 4.647 4.120 0.005 0.000 0.291 8 V C -2.398 173.731 176.094 0.059 0.000 1.049 8 V CA -1.804 60.521 62.300 0.042 0.000 1.038 8 V CB 0.204 32.037 31.823 0.016 0.000 0.980 8 V HN 0.891 nan 8.190 nan 0.000 0.481 9 P HA 0.354 nan 4.420 nan 0.000 0.282 9 P C -0.750 176.594 177.300 0.073 0.000 1.262 9 P CA -0.127 63.019 63.100 0.076 0.000 0.773 9 P CB 1.425 33.170 31.700 0.074 0.000 0.879 10 V N 4.263 124.211 119.914 0.056 0.000 2.667 10 V HA 0.572 4.695 4.120 0.005 0.000 0.308 10 V C 0.518 176.634 176.094 0.037 0.000 1.048 10 V CA -0.549 61.746 62.300 -0.008 0.000 0.928 10 V CB 1.517 33.212 31.823 -0.214 0.000 1.004 10 V HN 0.657 nan 8.190 nan 0.000 0.444 11 K N 3.116 123.547 120.400 0.052 0.000 2.409 11 K HA 0.816 5.139 4.320 0.005 0.000 0.252 11 K C -1.415 175.265 176.600 0.132 0.000 1.036 11 K CA -1.006 55.374 56.287 0.155 0.000 0.871 11 K CB 1.794 34.358 32.500 0.107 0.000 1.374 11 K HN 0.424 nan 8.250 nan 0.000 0.459 12 L N 1.528 122.825 121.223 0.123 0.000 2.357 12 L HA 0.375 4.718 4.340 0.005 0.000 0.273 12 L C 0.074 176.937 176.870 -0.012 0.000 1.080 12 L CA -1.041 53.817 54.840 0.031 0.000 0.803 12 L CB 1.239 43.239 42.059 -0.098 0.000 1.174 12 L HN 0.600 nan 8.230 nan 0.000 0.443 13 K N 2.887 123.262 120.400 -0.040 0.000 2.527 13 K HA 0.041 4.364 4.320 0.005 0.000 0.278 13 K C -2.150 174.432 176.600 -0.031 0.000 0.981 13 K CA -1.133 55.123 56.287 -0.052 0.000 1.009 13 K CB -0.046 32.419 32.500 -0.058 0.000 0.895 13 K HN 0.343 nan 8.250 nan 0.000 0.493 14 P HA -0.137 nan 4.420 nan 0.000 0.265 14 P C 0.670 177.965 177.300 -0.008 0.000 1.187 14 P CA 0.781 63.876 63.100 -0.009 0.000 0.766 14 P CB 0.747 32.442 31.700 -0.007 0.000 0.820 15 G N 1.798 110.599 108.800 0.001 0.000 2.336 15 G HA2 -0.231 3.732 3.960 0.005 0.000 0.233 15 G HA3 -0.231 3.732 3.960 0.005 0.000 0.233 15 G C 0.430 175.330 174.900 0.000 0.000 1.053 15 G CA 0.046 45.148 45.100 0.004 0.000 0.625 15 G HN 0.475 nan 8.290 nan 0.000 0.511 16 M N 0.963 120.553 119.600 -0.017 0.000 2.207 16 M HA 0.547 5.030 4.480 0.005 0.000 0.311 16 M C 0.100 176.370 176.300 -0.050 0.000 1.127 16 M CA 0.176 55.456 55.300 -0.034 0.000 1.181 16 M CB 0.638 33.203 32.600 -0.058 0.000 1.409 16 M HN 0.344 nan 8.290 nan 0.000 0.461 17 D N -0.449 119.919 120.400 -0.053 0.000 2.523 17 D HA 0.575 5.218 4.640 0.005 0.000 0.236 17 D C -0.210 175.994 176.300 -0.159 0.000 1.094 17 D CA -0.214 53.762 54.000 -0.040 0.000 0.942 17 D CB 1.557 42.423 40.800 0.109 0.000 1.447 17 D HN 0.693 nan 8.370 nan 0.000 0.479 18 G N 0.889 109.485 108.800 -0.341 0.000 2.720 18 G HA2 0.284 4.247 3.960 0.005 0.000 0.237 18 G HA3 0.284 4.247 3.960 0.005 0.000 0.237 18 G C -2.157 172.727 174.900 -0.026 0.000 1.239 18 G CA -0.713 44.016 45.100 -0.620 0.000 0.847 18 G HN 0.473 nan 8.290 nan 0.000 0.593 19 P HA 0.278 nan 4.420 nan 0.000 0.279 19 P C -0.921 176.531 177.300 0.254 0.000 1.239 19 P CA -0.213 62.967 63.100 0.134 0.000 0.789 19 P CB 1.236 33.000 31.700 0.106 0.000 0.933 20 K N 1.909 122.422 120.400 0.189 0.000 3.084 20 K HA 0.324 4.647 4.320 0.005 0.000 0.172 20 K C -0.676 175.991 176.600 0.112 0.000 1.078 20 K CA -0.507 55.873 56.287 0.155 0.000 0.875 20 K CB 1.072 33.643 32.500 0.119 0.000 1.064 20 K HN 0.204 nan 8.250 nan 0.000 0.597 21 V N 1.655 121.639 119.914 0.116 0.000 2.509 21 V HA 0.209 4.332 4.120 0.005 0.000 0.284 21 V C 0.342 176.491 176.094 0.090 0.000 1.047 21 V CA -0.769 61.599 62.300 0.114 0.000 0.952 21 V CB 1.239 33.142 31.823 0.135 0.000 0.988 21 V HN 0.389 nan 8.190 nan 0.000 0.469 22 K N 2.407 122.868 120.400 0.101 0.000 2.237 22 K HA 0.302 4.625 4.320 0.005 0.000 0.270 22 K C -0.048 176.580 176.600 0.047 0.000 1.015 22 K CA -0.393 55.938 56.287 0.074 0.000 0.949 22 K CB 0.477 33.031 32.500 0.090 0.000 0.976 22 K HN 0.602 nan 8.250 nan 0.000 0.472 23 Q N 2.578 122.355 119.800 -0.039 0.000 2.314 23 Q HA 0.077 4.420 4.340 0.005 0.000 0.258 23 Q C -1.213 174.735 176.000 -0.086 0.000 0.954 23 Q CA -0.108 55.575 55.803 -0.201 0.000 0.890 23 Q CB 0.577 29.222 28.738 -0.155 0.000 1.210 23 Q HN 0.368 nan 8.270 nan 0.000 0.410 24 W N 4.503 125.800 121.300 -0.006 0.000 2.313 24 W HA 0.411 5.074 4.660 0.005 0.000 0.328 24 W C -2.071 174.416 176.519 -0.052 0.000 1.197 24 W CA -2.683 54.639 57.345 -0.038 0.000 1.235 24 W CB -0.757 28.659 29.460 -0.074 0.000 1.158 24 W HN 0.557 nan 8.180 nan 0.000 0.578 25 P HA 0.159 nan 4.420 nan 0.000 0.267 25 P C -0.504 176.833 177.300 0.061 0.000 1.200 25 P CA 0.426 63.562 63.100 0.060 0.000 0.772 25 P CB 1.206 32.923 31.700 0.028 0.000 0.855 26 L N 1.314 122.544 121.223 0.012 0.000 2.323 26 L HA 0.460 4.803 4.340 0.005 0.000 0.265 26 L C 1.168 178.025 176.870 -0.023 0.000 1.012 26 L CA -0.920 53.919 54.840 -0.002 0.000 0.820 26 L CB 2.036 44.074 42.059 -0.036 0.000 1.334 26 L HN 0.377 nan 8.230 nan 0.000 0.427 27 T N -3.464 111.073 114.554 -0.029 0.000 2.828 27 T HA 0.098 4.450 4.350 0.005 0.000 0.290 27 T C 0.832 175.500 174.700 -0.053 0.000 1.019 27 T CA -0.362 61.723 62.100 -0.024 0.000 1.031 27 T CB 1.561 70.432 68.868 0.005 0.000 1.001 27 T HN 0.791 nan 8.240 nan 0.000 0.531 28 E N 0.583 120.763 120.200 -0.034 0.000 2.023 28 E HA -0.287 4.066 4.350 0.005 0.000 0.196 28 E C 2.006 178.561 176.600 -0.076 0.000 1.003 28 E CA 1.757 58.131 56.400 -0.043 0.000 0.809 28 E CB -0.269 29.421 29.700 -0.017 0.000 0.755 28 E HN 0.920 nan 8.360 nan 0.000 0.449 29 E N 0.988 121.159 120.200 -0.048 0.000 2.113 29 E HA -0.345 4.008 4.350 0.005 0.000 0.210 29 E C 1.948 178.380 176.600 -0.280 0.000 1.040 29 E CA 2.538 58.904 56.400 -0.056 0.000 0.847 29 E CB -0.372 29.371 29.700 0.072 0.000 0.755 29 E HN 0.402 nan 8.360 nan 0.000 0.459 30 K N -0.151 120.019 120.400 -0.384 0.000 2.365 30 K HA 0.038 4.361 4.320 0.005 0.000 0.197 30 K C 2.265 178.605 176.600 -0.434 0.000 1.042 30 K CA 0.945 56.807 56.287 -0.708 0.000 0.987 30 K CB -0.089 32.001 32.500 -0.684 0.000 0.779 30 K HN 0.256 nan 8.250 nan 0.000 0.484 31 I N 1.867 122.289 120.570 -0.247 0.000 2.353 31 I HA -0.195 3.978 4.170 0.005 0.000 0.248 31 I C 2.185 178.206 176.117 -0.159 0.000 1.119 31 I CA 1.175 62.377 61.300 -0.164 0.000 1.417 31 I CB -0.081 37.860 38.000 -0.099 0.000 1.078 31 I HN 0.204 nan 8.210 nan 0.000 0.421 32 K N 0.971 121.271 120.400 -0.166 0.000 1.991 32 K HA -0.190 4.133 4.320 0.005 0.000 0.212 32 K C 2.276 178.778 176.600 -0.163 0.000 1.049 32 K CA 1.689 57.900 56.287 -0.127 0.000 0.932 32 K CB -0.356 32.086 32.500 -0.096 0.000 0.717 32 K HN 0.275 nan 8.250 nan 0.000 0.441 33 A N 1.549 124.193 122.820 -0.295 0.000 1.917 33 A HA -0.195 4.128 4.320 0.005 0.000 0.219 33 A C 2.144 179.602 177.584 -0.210 0.000 1.182 33 A CA 1.533 53.381 52.037 -0.315 0.000 0.633 33 A CB -0.768 17.767 19.000 -0.777 0.000 0.819 33 A HN 0.211 nan 8.150 nan 0.000 0.448 34 L N -0.772 120.317 121.223 -0.223 0.000 2.141 34 L HA -0.136 4.207 4.340 0.005 0.000 0.209 34 L C 2.521 179.355 176.870 -0.060 0.000 1.094 34 L CA 0.826 55.586 54.840 -0.133 0.000 0.763 34 L CB -0.483 41.507 42.059 -0.116 0.000 0.908 34 L HN 0.269 nan 8.230 nan 0.000 0.437 35 V N -0.034 119.852 119.914 -0.047 0.000 2.261 35 V HA -0.321 3.802 4.120 0.005 0.000 0.246 35 V C 2.464 178.549 176.094 -0.015 0.000 1.047 35 V CA 2.063 64.365 62.300 0.003 0.000 1.015 35 V CB -0.483 31.335 31.823 -0.007 0.000 0.642 35 V HN 0.507 nan 8.190 nan 0.000 0.446 36 E N 0.181 120.358 120.200 -0.037 0.000 2.021 36 E HA -0.274 4.079 4.350 0.005 0.000 0.200 36 E C 2.192 178.760 176.600 -0.053 0.000 1.015 36 E CA 2.336 58.715 56.400 -0.035 0.000 0.824 36 E CB -0.276 29.407 29.700 -0.028 0.000 0.762 36 E HN 0.585 nan 8.360 nan 0.000 0.454 37 I N 0.586 121.117 120.570 -0.065 0.000 2.236 37 I HA -0.383 3.790 4.170 0.005 0.000 0.249 37 I C 2.605 178.634 176.117 -0.148 0.000 1.102 37 I CA 1.012 62.258 61.300 -0.090 0.000 1.365 37 I CB -0.281 37.667 38.000 -0.087 0.000 1.051 37 I HN 0.373 nan 8.210 nan 0.000 0.420 38 C N 0.144 119.353 119.300 -0.152 0.000 2.492 38 C HA -0.083 4.380 4.460 0.005 0.000 0.279 38 C C 3.128 177.953 174.990 -0.275 0.000 1.335 38 C CA 1.310 60.149 59.018 -0.300 0.000 1.734 38 C CB -1.051 26.496 27.740 -0.321 0.000 2.027 38 C HN 0.620 nan 8.230 nan 0.000 0.496 39 T N -0.427 114.070 114.554 -0.095 0.000 2.788 39 T HA -0.244 4.109 4.350 0.005 0.000 0.268 39 T C 1.563 176.213 174.700 -0.083 0.000 1.044 39 T CA 1.888 63.967 62.100 -0.036 0.000 1.139 39 T CB -0.395 68.472 68.868 -0.000 0.000 0.867 39 T HN 0.700 nan 8.240 nan 0.000 0.454 40 E N 0.967 121.106 120.200 -0.101 0.000 2.015 40 E HA -0.083 4.270 4.350 0.005 0.000 0.191 40 E C 2.270 178.783 176.600 -0.146 0.000 0.991 40 E CA 1.112 57.452 56.400 -0.101 0.000 0.802 40 E CB -0.281 29.366 29.700 -0.088 0.000 0.759 40 E HN 0.541 nan 8.360 nan 0.000 0.447 41 M N 0.512 119.981 119.600 -0.218 0.000 2.346 41 M HA -0.158 4.325 4.480 0.005 0.000 0.263 41 M C 2.196 178.341 176.300 -0.258 0.000 1.064 41 M CA 1.203 56.330 55.300 -0.288 0.000 1.083 41 M CB -0.122 32.224 32.600 -0.424 0.000 1.399 41 M HN 0.187 nan 8.290 nan 0.000 0.435 42 E N 0.944 121.006 120.200 -0.229 0.000 2.046 42 E HA -0.180 4.173 4.350 0.005 0.000 0.190 42 E C 1.830 178.378 176.600 -0.087 0.000 0.982 42 E CA 1.163 57.473 56.400 -0.151 0.000 0.800 42 E CB 0.194 29.855 29.700 -0.066 0.000 0.756 42 E HN 0.428 nan 8.360 nan 0.000 0.449 43 K N 0.621 120.977 120.400 -0.074 0.000 2.009 43 K HA -0.172 4.151 4.320 0.005 0.000 0.210 43 K C 1.913 178.480 176.600 -0.055 0.000 1.049 43 K CA 1.738 57.996 56.287 -0.049 0.000 0.929 43 K CB -0.142 32.332 32.500 -0.044 0.000 0.714 43 K HN 0.181 nan 8.250 nan 0.000 0.440 44 E N -0.086 120.067 120.200 -0.078 0.000 2.501 44 E HA -0.105 4.248 4.350 0.005 0.000 0.203 44 E C 0.837 177.395 176.600 -0.070 0.000 1.072 44 E CA 0.420 56.776 56.400 -0.073 0.000 0.885 44 E CB -0.249 29.392 29.700 -0.098 0.000 0.813 44 E HN 0.568 nan 8.360 nan 0.000 0.556 45 G N 1.915 110.672 108.800 -0.072 0.000 2.187 45 G HA2 -0.353 3.610 3.960 0.005 0.000 0.261 45 G HA3 -0.353 3.610 3.960 0.005 0.000 0.261 45 G C 0.948 175.807 174.900 -0.070 0.000 1.000 45 G CA 0.924 45.992 45.100 -0.055 0.000 0.718 45 G HN 0.232 nan 8.290 nan 0.000 0.519 46 K N -0.360 119.955 120.400 -0.142 0.000 2.103 46 K HA 0.152 4.475 4.320 0.005 0.000 0.204 46 K C 1.662 178.130 176.600 -0.220 0.000 1.052 46 K CA 1.542 57.717 56.287 -0.186 0.000 0.945 46 K CB 0.042 32.310 32.500 -0.386 0.000 0.722 46 K HN 0.857 nan 8.250 nan 0.000 0.443 47 I N -2.446 117.961 120.570 -0.270 0.000 3.002 47 I HA 0.436 4.609 4.170 0.005 0.000 0.310 47 I C -0.930 175.137 176.117 -0.084 0.000 1.087 47 I CA -0.962 60.195 61.300 -0.239 0.000 1.017 47 I CB 2.513 40.254 38.000 -0.431 0.000 1.226 47 I HN -0.289 nan 8.210 nan 0.000 0.443 48 S N 1.771 117.491 115.700 0.034 0.000 2.540 48 S HA 0.432 4.905 4.470 0.005 0.000 0.275 48 S C -0.903 173.782 174.600 0.142 0.000 1.123 48 S CA -1.023 57.231 58.200 0.091 0.000 0.907 48 S CB 1.930 65.148 63.200 0.030 0.000 1.081 48 S HN 0.510 nan 8.310 nan 0.000 0.476 49 K N 2.255 122.702 120.400 0.078 0.000 2.436 49 K HA 0.342 4.665 4.320 0.005 0.000 0.275 49 K C 0.006 176.529 176.600 -0.127 0.000 0.999 49 K CA 0.143 56.343 56.287 -0.145 0.000 0.980 49 K CB 0.126 32.505 32.500 -0.201 0.000 0.919 49 K HN 0.645 nan 8.250 nan 0.000 0.484 50 I N -2.261 118.197 120.570 -0.186 0.000 3.002 50 I HA 0.578 4.751 4.170 0.005 0.000 0.310 50 I C 0.272 176.302 176.117 -0.144 0.000 1.087 50 I CA -1.148 60.072 61.300 -0.134 0.000 1.017 50 I CB 1.943 39.874 38.000 -0.115 0.000 1.226 50 I HN 0.540 nan 8.210 nan 0.000 0.443 51 G N 1.224 109.959 108.800 -0.108 0.000 2.531 51 G HA2 0.544 4.507 3.960 0.005 0.000 0.281 51 G HA3 0.544 4.507 3.960 0.005 0.000 0.281 51 G C -1.941 172.899 174.900 -0.101 0.000 1.382 51 G CA -1.070 43.968 45.100 -0.102 0.000 1.045 51 G HN 0.612 nan 8.290 nan 0.000 0.533 52 P HA 0.045 nan 4.420 nan 0.000 0.245 52 P C 1.224 178.470 177.300 -0.089 0.000 1.203 52 P CA 0.536 63.582 63.100 -0.090 0.000 0.792 52 P CB 0.415 32.067 31.700 -0.079 0.000 0.997 53 E N 0.233 120.385 120.200 -0.080 0.000 2.331 53 E HA -0.147 4.206 4.350 0.005 0.000 0.199 53 E C 0.508 177.050 176.600 -0.097 0.000 1.008 53 E CA 0.679 57.033 56.400 -0.078 0.000 0.843 53 E CB -1.123 28.540 29.700 -0.062 0.000 0.761 53 E HN 0.196 nan 8.360 nan 0.000 0.507 54 N N 1.911 120.551 118.700 -0.100 0.000 2.434 54 N HA 0.093 4.836 4.740 0.005 0.000 0.272 54 N C -1.908 173.502 175.510 -0.168 0.000 1.040 54 N CA -2.025 50.957 53.050 -0.115 0.000 0.956 54 N CB 1.704 40.154 38.487 -0.061 0.000 1.108 54 N HN -0.124 nan 8.380 nan 0.000 0.481 55 P HA 0.134 nan 4.420 nan 0.000 0.275 55 P C -0.621 176.476 177.300 -0.338 0.000 1.310 55 P CA 0.045 62.945 63.100 -0.334 0.000 0.904 55 P CB 0.276 31.746 31.700 -0.384 0.000 1.381 56 Y N 0.888 121.197 120.300 0.016 0.000 2.316 56 Y HA 0.500 5.053 4.550 0.005 0.000 0.324 56 Y C 1.164 177.085 175.900 0.035 0.000 1.267 56 Y CA -0.175 57.952 58.100 0.045 0.000 1.311 56 Y CB 0.542 39.054 38.460 0.086 0.000 1.267 56 Y HN -0.080 nan 8.280 nan 0.000 0.516 57 N N -0.558 118.278 118.700 0.227 0.000 2.745 57 N HA 0.361 5.104 4.740 0.005 0.000 0.256 57 N C -1.930 173.665 175.510 0.141 0.000 1.268 57 N CA -0.330 52.808 53.050 0.146 0.000 0.887 57 N CB 2.121 40.652 38.487 0.073 0.000 1.575 57 N HN 0.648 nan 8.380 nan 0.000 0.496 58 T N 1.942 116.568 114.554 0.121 0.000 2.909 58 T HA 0.525 4.878 4.350 0.005 0.000 0.299 58 T C -2.810 171.869 174.700 -0.035 0.000 1.073 58 T CA -0.899 61.234 62.100 0.055 0.000 0.999 58 T CB 2.280 71.156 68.868 0.013 0.000 1.098 58 T HN 0.304 nan 8.240 nan 0.000 0.477 59 P HA 0.395 nan 4.420 nan 0.000 0.274 59 P C -0.948 176.133 177.300 -0.366 0.000 1.231 59 P CA -0.460 62.401 63.100 -0.398 0.000 0.790 59 P CB 0.619 32.028 31.700 -0.485 0.000 0.951 60 V N 0.133 119.777 119.914 -0.451 0.000 3.130 60 V HA 0.927 5.050 4.120 0.005 0.000 0.310 60 V C -0.815 175.202 176.094 -0.129 0.000 1.158 60 V CA -1.007 61.149 62.300 -0.240 0.000 1.029 60 V CB 1.748 33.441 31.823 -0.217 0.000 1.057 60 V HN 0.670 nan 8.190 nan 0.000 0.436 61 F N -0.695 119.070 119.950 -0.308 0.000 2.900 61 F HA 0.965 5.495 4.527 0.005 0.000 0.321 61 F C -0.764 174.973 175.800 -0.105 0.000 1.160 61 F CA -0.658 57.222 58.000 -0.200 0.000 0.890 61 F CB 0.728 39.686 39.000 -0.070 0.000 1.334 61 F HN 1.024 nan 8.300 nan 0.000 0.459 62 A N 1.889 124.652 122.820 -0.095 0.000 2.401 62 A HA 0.937 5.260 4.320 0.005 0.000 0.310 62 A C -1.054 176.691 177.584 0.269 0.000 1.075 62 A CA -0.568 51.413 52.037 -0.094 0.000 0.746 62 A CB 1.647 20.488 19.000 -0.266 0.000 1.277 62 A HN 1.444 nan 8.150 nan 0.000 0.425 63 I N -2.157 118.621 120.570 0.346 0.000 3.279 63 I HA 0.744 4.917 4.170 0.005 0.000 0.315 63 I C -1.476 174.737 176.117 0.159 0.000 1.225 63 I CA -1.175 60.325 61.300 0.332 0.000 0.947 63 I CB 1.657 39.779 38.000 0.202 0.000 1.293 63 I HN 0.639 nan 8.210 nan 0.000 0.468 64 K N 1.688 122.046 120.400 -0.070 0.000 2.507 64 K HA 0.533 4.856 4.320 0.005 0.000 0.251 64 K C -0.990 175.535 176.600 -0.126 0.000 0.943 64 K CA -0.702 55.470 56.287 -0.193 0.000 0.794 64 K CB 2.727 34.944 32.500 -0.472 0.000 1.188 64 K HN 0.421 nan 8.250 nan 0.000 0.428 65 K N 1.133 121.474 120.400 -0.099 0.000 2.118 65 K HA 0.189 4.512 4.320 0.005 0.000 0.240 65 K C -0.029 176.520 176.600 -0.086 0.000 1.035 65 K CA -0.702 55.534 56.287 -0.085 0.000 0.899 65 K CB 0.273 32.726 32.500 -0.078 0.000 1.085 65 K HN 0.216 nan 8.250 nan 0.000 0.498 66 K N 1.023 121.386 120.400 -0.061 0.000 2.258 66 K HA 0.005 4.328 4.320 0.005 0.000 0.264 66 K C -0.870 175.696 176.600 -0.057 0.000 1.007 66 K CA 0.425 56.683 56.287 -0.047 0.000 0.941 66 K CB 0.147 32.639 32.500 -0.013 0.000 0.966 66 K HN 0.620 nan 8.250 nan 0.000 0.480 67 D N 0.064 120.431 120.400 -0.055 0.000 2.911 67 D HA -0.181 4.462 4.640 0.005 0.000 0.227 67 D C -1.316 174.941 176.300 -0.072 0.000 1.164 67 D CA 1.571 55.536 54.000 -0.058 0.000 0.782 67 D CB -1.100 39.667 40.800 -0.054 0.000 1.094 67 D HN 0.331 nan 8.370 nan 0.000 0.425 68 S N -0.930 114.718 115.700 -0.088 0.000 2.720 68 S HA 0.503 4.976 4.470 0.005 0.000 0.278 68 S C 0.172 174.689 174.600 -0.139 0.000 1.172 68 S CA -0.262 57.879 58.200 -0.098 0.000 1.019 68 S CB 0.993 64.137 63.200 -0.093 0.000 1.049 68 S HN 0.116 nan 8.310 nan 0.000 0.483 69 T N 1.993 116.466 114.554 -0.134 0.000 3.269 69 T HA 0.382 4.735 4.350 0.005 0.000 0.269 69 T C -0.299 174.289 174.700 -0.188 0.000 0.993 69 T CA -0.542 61.447 62.100 -0.186 0.000 0.909 69 T CB -0.391 68.396 68.868 -0.134 0.000 1.115 69 T HN 0.500 nan 8.240 nan 0.000 0.543 70 K N 1.015 121.320 120.400 -0.158 0.000 2.413 70 K HA 0.329 4.652 4.320 0.005 0.000 0.257 70 K C -0.995 175.572 176.600 -0.055 0.000 0.946 70 K CA -0.778 55.464 56.287 -0.074 0.000 0.823 70 K CB 1.706 34.191 32.500 -0.024 0.000 1.109 70 K HN 0.259 nan 8.250 nan 0.000 0.427 71 W N 2.518 123.799 121.300 -0.031 0.000 2.231 71 W HA 0.033 4.695 4.660 0.004 0.000 0.341 71 W C 0.901 177.392 176.519 -0.047 0.000 1.298 71 W CA 0.110 57.432 57.345 -0.039 0.000 1.266 71 W CB 0.470 29.907 29.460 -0.038 0.000 1.172 71 W HN 0.452 nan 8.180 nan 0.000 0.568 72 R N 3.414 124.076 120.500 0.271 0.000 2.621 72 R HA 0.303 4.646 4.340 0.005 0.000 0.292 72 R C -0.868 175.463 176.300 0.050 0.000 0.969 72 R CA -0.939 55.230 56.100 0.114 0.000 0.887 72 R CB 1.214 31.545 30.300 0.052 0.000 1.180 72 R HN 0.422 nan 8.270 nan 0.000 0.450 73 K N 4.787 125.177 120.400 -0.016 0.000 2.258 73 K HA 0.226 4.548 4.320 0.005 0.000 0.284 73 K C -1.395 175.093 176.600 -0.185 0.000 1.051 73 K CA -0.555 55.657 56.287 -0.126 0.000 0.923 73 K CB 0.833 33.263 32.500 -0.118 0.000 1.046 73 K HN 0.399 nan 8.250 nan 0.000 0.474 74 L N 5.515 126.480 121.223 -0.429 0.000 2.362 74 L HA 0.422 4.765 4.340 0.005 0.000 0.275 74 L C -1.319 175.246 176.870 -0.509 0.000 0.998 74 L CA -0.680 53.862 54.840 -0.496 0.000 0.820 74 L CB 1.853 43.477 42.059 -0.725 0.000 1.270 74 L HN 0.401 nan 8.230 nan 0.000 0.415 75 V N 3.018 122.780 119.914 -0.254 0.000 2.732 75 V HA 0.434 4.557 4.120 0.005 0.000 0.310 75 V C -0.684 175.315 176.094 -0.159 0.000 1.053 75 V CA -0.693 61.397 62.300 -0.349 0.000 0.957 75 V CB 1.843 33.161 31.823 -0.841 0.000 1.018 75 V HN 0.747 nan 8.190 nan 0.000 0.452 76 D N 1.535 121.866 120.400 -0.116 0.000 2.518 76 D HA 0.304 4.947 4.640 0.005 0.000 0.230 76 D C 0.344 176.641 176.300 -0.005 0.000 1.138 76 D CA -0.252 53.821 54.000 0.122 0.000 0.964 76 D CB 0.021 41.045 40.800 0.374 0.000 1.011 76 D HN 0.423 nan 8.370 nan 0.000 0.517 77 F N 1.168 121.239 119.950 0.202 0.000 2.804 77 F HA 0.144 4.675 4.527 0.005 0.000 0.303 77 F C 2.210 178.113 175.800 0.172 0.000 1.154 77 F CA -0.282 57.825 58.000 0.178 0.000 1.401 77 F CB 0.232 39.362 39.000 0.218 0.000 1.106 77 F HN 0.128 nan 8.300 nan 0.000 0.568 78 R N 0.472 121.140 120.500 0.280 0.000 2.112 78 R HA -0.265 4.078 4.340 0.005 0.000 0.242 78 R C 2.052 178.445 176.300 0.154 0.000 1.137 78 R CA 2.059 58.263 56.100 0.172 0.000 0.944 78 R CB -0.485 29.841 30.300 0.042 0.000 0.857 78 R HN 0.175 nan 8.270 nan 0.000 0.435 79 E N 0.877 121.163 120.200 0.144 0.000 2.070 79 E HA -0.202 4.151 4.350 0.005 0.000 0.197 79 E C 1.780 178.463 176.600 0.139 0.000 1.004 79 E CA 1.154 57.623 56.400 0.116 0.000 0.805 79 E CB -0.266 29.501 29.700 0.112 0.000 0.744 79 E HN 0.155 nan 8.360 nan 0.000 0.451 80 L N 0.804 122.158 121.223 0.218 0.000 2.083 80 L HA -0.116 4.226 4.340 0.005 0.000 0.209 80 L C 1.558 178.597 176.870 0.283 0.000 1.083 80 L CA 1.728 56.705 54.840 0.229 0.000 0.752 80 L CB -0.673 41.567 42.059 0.302 0.000 0.899 80 L HN 0.113 nan 8.230 nan 0.000 0.433 81 N N 0.023 118.907 118.700 0.306 0.000 2.188 81 N HA -0.163 4.580 4.740 0.005 0.000 0.184 81 N C 1.696 177.276 175.510 0.116 0.000 1.018 81 N CA 1.231 54.419 53.050 0.230 0.000 0.858 81 N CB -0.197 38.400 38.487 0.184 0.000 0.989 81 N HN 0.442 nan 8.380 nan 0.000 0.426 82 K N 0.807 121.264 120.400 0.095 0.000 2.103 82 K HA -0.057 4.266 4.320 0.005 0.000 0.207 82 K C 1.651 178.265 176.600 0.022 0.000 1.048 82 K CA 1.011 57.322 56.287 0.040 0.000 0.930 82 K CB -0.072 32.445 32.500 0.029 0.000 0.716 82 K HN 0.289 nan 8.250 nan 0.000 0.444 83 R N 0.220 120.746 120.500 0.043 0.000 2.300 83 R HA 0.069 4.412 4.340 0.005 0.000 0.199 83 R C 0.450 176.767 176.300 0.028 0.000 0.920 83 R CA 0.208 56.313 56.100 0.010 0.000 1.046 83 R CB 0.216 30.502 30.300 -0.024 0.000 0.984 83 R HN -0.066 nan 8.270 nan 0.000 0.493 84 T N 3.038 117.647 114.554 0.090 0.000 2.794 84 T HA 0.044 4.397 4.350 0.005 0.000 0.296 84 T C 0.067 174.691 174.700 -0.125 0.000 0.949 84 T CA -0.345 61.816 62.100 0.100 0.000 1.101 84 T CB 1.015 70.049 68.868 0.277 0.000 0.905 84 T HN 0.256 nan 8.240 nan 0.000 0.516 85 Q N 3.552 123.235 119.800 -0.194 0.000 2.450 85 Q HA 0.061 4.404 4.340 0.005 0.000 0.294 85 Q C -0.480 175.068 176.000 -0.753 0.000 1.129 85 Q CA 0.123 55.712 55.803 -0.355 0.000 0.970 85 Q CB 0.566 29.119 28.738 -0.308 0.000 1.294 85 Q HN 0.498 nan 8.270 nan 0.000 0.453 86 D N 0.483 120.492 120.400 -0.651 0.000 2.432 86 D HA 0.463 5.106 4.640 0.005 0.000 0.258 86 D C -0.492 175.247 176.300 -0.935 0.000 1.146 86 D CA -0.147 53.384 54.000 -0.781 0.000 1.015 86 D CB 0.629 41.245 40.800 -0.307 0.000 1.107 86 D HN 0.426 nan 8.370 nan 0.000 0.529 94 I N 3.124 123.734 120.570 0.068 0.000 2.325 94 I HA 0.466 4.639 4.170 0.005 0.000 0.291 94 I C -1.670 174.505 176.117 0.096 0.000 1.019 94 I CA -2.521 58.818 61.300 0.065 0.000 1.302 94 I CB 1.148 39.183 38.000 0.059 0.000 1.401 94 I HN 0.270 nan 8.210 nan 0.000 0.485 95 P HA 0.239 nan 4.420 nan 0.000 0.276 95 P C -1.343 176.041 177.300 0.140 0.000 1.235 95 P CA -0.037 63.123 63.100 0.100 0.000 0.772 95 P CB 0.298 32.033 31.700 0.059 0.000 0.871 96 H N 2.374 121.480 119.070 0.060 0.000 2.481 96 H HA 0.423 4.982 4.556 0.005 0.000 0.333 96 H C -1.855 173.488 175.328 0.025 0.000 1.066 96 H CA -1.674 54.403 56.048 0.048 0.000 1.209 96 H CB 0.433 30.224 29.762 0.048 0.000 1.445 96 H HN 0.318 nan 8.280 nan 0.000 0.488 97 P HA 0.319 nan 4.420 nan 0.000 0.310 97 P C -0.508 176.475 177.300 -0.529 0.000 1.309 97 P CA 0.583 63.417 63.100 -0.444 0.000 0.753 97 P CB 0.516 32.015 31.700 -0.335 0.000 1.491 98 A N -2.212 120.425 122.820 -0.305 0.000 2.709 98 A HA 0.387 4.710 4.320 0.005 0.000 0.212 98 A C 1.454 178.946 177.584 -0.153 0.000 1.280 98 A CA 0.548 52.474 52.037 -0.185 0.000 1.034 98 A CB -0.653 18.295 19.000 -0.086 0.000 1.255 98 A HN 0.486 nan 8.150 nan 0.000 0.547 99 G N 1.037 109.741 108.800 -0.160 0.000 2.411 99 G HA2 0.055 4.018 3.960 0.005 0.000 0.213 99 G HA3 0.055 4.018 3.960 0.005 0.000 0.213 99 G C 1.454 176.285 174.900 -0.115 0.000 1.166 99 G CA 1.045 46.077 45.100 -0.114 0.000 0.802 99 G HN 0.807 nan 8.290 nan 0.000 0.533 100 L N -0.568 120.583 121.223 -0.121 0.000 2.275 100 L HA 0.198 4.541 4.340 0.005 0.000 0.215 100 L C 2.475 179.250 176.870 -0.160 0.000 1.119 100 L CA 1.758 56.534 54.840 -0.106 0.000 0.790 100 L CB -0.492 41.532 42.059 -0.058 0.000 0.919 100 L HN 0.138 nan 8.230 nan 0.000 0.443 101 K N 1.362 121.661 120.400 -0.167 0.000 2.113 101 K HA -0.179 4.144 4.320 0.005 0.000 0.208 101 K C 1.855 178.321 176.600 -0.222 0.000 1.047 101 K CA 1.917 58.082 56.287 -0.203 0.000 0.928 101 K CB 0.070 32.460 32.500 -0.183 0.000 0.716 101 K HN 0.465 nan 8.250 nan 0.000 0.446 102 K N -0.050 120.248 120.400 -0.170 0.000 2.352 102 K HA 0.040 4.363 4.320 0.005 0.000 0.194 102 K C 0.280 176.789 176.600 -0.151 0.000 1.038 102 K CA -0.157 56.040 56.287 -0.150 0.000 1.023 102 K CB 0.326 32.763 32.500 -0.104 0.000 0.840 102 K HN -0.127 nan 8.250 nan 0.000 0.519 103 K N 2.047 122.359 120.400 -0.146 0.000 2.580 103 K HA -0.099 4.224 4.320 0.005 0.000 0.278 103 K C 0.880 177.391 176.600 -0.149 0.000 0.960 103 K CA 0.606 56.816 56.287 -0.128 0.000 0.988 103 K CB 0.319 32.752 32.500 -0.111 0.000 0.887 103 K HN -0.080 nan 8.250 nan 0.000 0.509 104 K N 0.078 120.404 120.400 -0.123 0.000 2.155 104 K HA 0.026 4.349 4.320 0.005 0.000 0.203 104 K C -0.351 176.214 176.600 -0.058 0.000 1.052 104 K CA 0.819 57.041 56.287 -0.110 0.000 0.948 104 K CB 0.302 32.742 32.500 -0.100 0.000 0.728 104 K HN 0.510 nan 8.250 nan 0.000 0.448 105 S N -0.745 114.870 115.700 -0.142 0.000 2.550 105 S HA 0.443 4.916 4.470 0.005 0.000 0.270 105 S C -1.453 173.004 174.600 -0.237 0.000 1.145 105 S CA -0.921 57.174 58.200 -0.176 0.000 0.852 105 S CB 2.610 65.640 63.200 -0.282 0.000 1.119 105 S HN -0.113 nan 8.310 nan 0.000 0.465 106 V N 1.488 121.316 119.914 -0.144 0.000 2.925 106 V HA 0.751 4.874 4.120 0.005 0.000 0.311 106 V C -0.699 175.464 176.094 0.115 0.000 1.104 106 V CA -0.574 61.745 62.300 0.033 0.000 0.954 106 V CB 2.504 34.353 31.823 0.044 0.000 1.022 106 V HN 0.939 nan 8.190 nan 0.000 0.427 107 T N 2.320 117.017 114.554 0.239 0.000 2.886 107 T HA 0.625 4.978 4.350 0.005 0.000 0.292 107 T C -0.647 174.176 174.700 0.206 0.000 1.012 107 T CA -0.439 61.817 62.100 0.259 0.000 0.982 107 T CB 1.822 70.864 68.868 0.290 0.000 1.018 107 T HN 0.390 nan 8.240 nan 0.000 0.451 108 V N 3.732 123.794 119.914 0.247 0.000 2.539 108 V HA 0.605 4.728 4.120 0.005 0.000 0.292 108 V C -0.724 175.383 176.094 0.022 0.000 1.045 108 V CA -0.841 61.477 62.300 0.031 0.000 0.945 108 V CB 1.477 33.347 31.823 0.079 0.000 0.993 108 V HN 0.583 nan 8.190 nan 0.000 0.464 109 L N 2.893 124.033 121.223 -0.139 0.000 2.410 109 L HA 0.511 4.854 4.340 0.005 0.000 0.270 109 L C -0.427 176.360 176.870 -0.139 0.000 0.983 109 L CA -0.280 54.486 54.840 -0.123 0.000 0.822 109 L CB 1.727 43.706 42.059 -0.133 0.000 1.285 109 L HN 0.625 nan 8.230 nan 0.000 0.409 110 D N 2.210 122.536 120.400 -0.122 0.000 2.393 110 D HA 0.199 4.842 4.640 0.005 0.000 0.232 110 D C 0.543 176.745 176.300 -0.164 0.000 1.192 110 D CA 0.057 53.983 54.000 -0.123 0.000 0.882 110 D CB 0.954 41.692 40.800 -0.102 0.000 1.038 110 D HN 0.301 nan 8.370 nan 0.000 0.499 111 V N 2.091 121.879 119.914 -0.209 0.000 3.099 111 V HA 0.434 4.557 4.120 0.005 0.000 0.356 111 V C 1.613 177.387 176.094 -0.533 0.000 1.364 111 V CA 0.227 62.336 62.300 -0.319 0.000 1.229 111 V CB 0.401 32.039 31.823 -0.308 0.000 1.227 111 V HN 0.391 nan 8.190 nan 0.000 0.493 112 G N 0.530 109.093 108.800 -0.395 0.000 2.442 112 G HA2 -0.218 3.745 3.960 0.005 0.000 0.219 112 G HA3 -0.218 3.745 3.960 0.005 0.000 0.219 112 G C 1.093 175.554 174.900 -0.731 0.000 1.141 112 G CA 1.129 45.945 45.100 -0.474 0.000 0.763 112 G HN 0.495 nan 8.290 nan 0.000 0.554 113 D N 1.151 121.252 120.400 -0.497 0.000 2.126 113 D HA -0.206 4.437 4.640 0.005 0.000 0.190 113 D C 2.852 178.843 176.300 -0.515 0.000 1.001 113 D CA 1.517 55.278 54.000 -0.397 0.000 0.841 113 D CB -0.668 40.033 40.800 -0.166 0.000 0.949 113 D HN 0.266 nan 8.370 nan 0.000 0.446 114 A N 0.772 123.205 122.820 -0.646 0.000 1.916 114 A HA -0.323 4.000 4.320 0.005 0.000 0.224 114 A C 2.129 179.335 177.584 -0.631 0.000 1.366 114 A CA 2.498 54.091 52.037 -0.741 0.000 0.692 114 A CB -1.643 16.548 19.000 -1.350 0.000 0.841 114 A HN 0.348 nan 8.150 nan 0.000 0.480 115 Y N -1.133 118.791 120.300 -0.627 0.000 2.181 115 Y HA -0.234 4.319 4.550 0.005 0.000 0.284 115 Y C 2.045 177.923 175.900 -0.036 0.000 1.179 115 Y CA 1.062 58.951 58.100 -0.351 0.000 1.179 115 Y CB -1.311 36.922 38.460 -0.378 0.000 0.973 115 Y HN 0.341 nan 8.280 nan 0.000 0.519 116 F N -0.411 119.625 119.950 0.142 0.000 2.664 116 F HA -0.111 4.418 4.527 0.005 0.000 0.297 116 F C 2.103 177.977 175.800 0.123 0.000 1.164 116 F CA 0.561 58.647 58.000 0.143 0.000 1.472 116 F CB -0.993 38.065 39.000 0.096 0.000 1.108 116 F HN -0.030 nan 8.300 nan 0.000 0.596 117 S N -1.076 114.795 115.700 0.287 0.000 2.441 117 S HA 0.068 4.541 4.470 0.005 0.000 0.224 117 S C 0.847 175.592 174.600 0.241 0.000 1.043 117 S CA 0.023 58.365 58.200 0.237 0.000 0.948 117 S CB -0.014 63.323 63.200 0.229 0.000 0.810 117 S HN -0.044 nan 8.310 nan 0.000 0.504 118 V N 5.276 125.362 119.914 0.287 0.000 2.614 118 V HA 0.256 4.379 4.120 0.005 0.000 0.291 118 V C -2.096 174.141 176.094 0.238 0.000 1.049 118 V CA -1.904 60.554 62.300 0.264 0.000 1.038 118 V CB 0.502 32.517 31.823 0.321 0.000 0.980 118 V HN 0.221 nan 8.190 nan 0.000 0.481 119 P HA 0.355 nan 4.420 nan 0.000 0.279 119 P C -0.932 176.470 177.300 0.170 0.000 1.252 119 P CA -0.538 62.663 63.100 0.168 0.000 0.811 119 P CB 1.794 33.571 31.700 0.128 0.000 1.035 120 L N 1.697 123.022 121.223 0.170 0.000 2.322 120 L HA 0.361 4.704 4.340 0.005 0.000 0.281 120 L C 0.121 177.079 176.870 0.148 0.000 1.014 120 L CA -0.871 54.070 54.840 0.168 0.000 0.815 120 L CB 1.154 43.319 42.059 0.176 0.000 1.247 120 L HN 0.317 nan 8.230 nan 0.000 0.421 121 D N 3.119 123.606 120.400 0.145 0.000 2.752 121 D HA -0.175 4.467 4.640 0.005 0.000 0.225 121 D C 1.057 177.438 176.300 0.136 0.000 1.104 121 D CA 0.721 54.802 54.000 0.135 0.000 0.832 121 D CB 0.989 41.875 40.800 0.143 0.000 1.161 121 D HN 0.621 nan 8.370 nan 0.000 0.505 122 E N 2.237 122.495 120.200 0.096 0.000 2.086 122 E HA -0.248 4.105 4.350 0.005 0.000 0.200 122 E C 1.182 177.812 176.600 0.050 0.000 1.012 122 E CA 2.326 58.766 56.400 0.067 0.000 0.812 122 E CB -0.012 29.717 29.700 0.048 0.000 0.743 122 E HN 0.737 nan 8.360 nan 0.000 0.453 123 D N -0.961 119.479 120.400 0.068 0.000 2.312 123 D HA -0.125 4.518 4.640 0.005 0.000 0.211 123 D C 1.289 177.593 176.300 0.007 0.000 0.964 123 D CA 0.403 54.421 54.000 0.030 0.000 0.877 123 D CB -0.176 40.663 40.800 0.066 0.000 0.924 123 D HN 0.190 nan 8.370 nan 0.000 0.515 124 F N 1.112 121.039 119.950 -0.039 0.000 2.743 124 F HA 0.252 4.781 4.527 0.005 0.000 0.297 124 F C 1.829 177.557 175.800 -0.120 0.000 1.131 124 F CA -0.005 57.990 58.000 -0.008 0.000 1.426 124 F CB 0.165 39.211 39.000 0.077 0.000 1.116 124 F HN -0.280 nan 8.300 nan 0.000 0.583 125 R N 1.113 121.567 120.500 -0.077 0.000 2.091 125 R HA -0.206 4.137 4.340 0.005 0.000 0.238 125 R C 2.338 178.514 176.300 -0.206 0.000 1.136 125 R CA 2.044 58.086 56.100 -0.096 0.000 0.959 125 R CB -0.478 29.824 30.300 0.003 0.000 0.856 125 R HN 0.378 nan 8.270 nan 0.000 0.437 126 K N -0.054 120.160 120.400 -0.310 0.000 2.089 126 K HA -0.222 4.101 4.320 0.005 0.000 0.210 126 K C 1.487 177.933 176.600 -0.257 0.000 1.048 126 K CA 1.880 58.006 56.287 -0.268 0.000 0.926 126 K CB -0.629 31.666 32.500 -0.341 0.000 0.714 126 K HN 0.183 nan 8.250 nan 0.000 0.448 127 Y N 2.616 122.655 120.300 -0.434 0.000 2.569 127 Y HA -0.088 4.465 4.550 0.005 0.000 0.293 127 Y C 2.038 177.707 175.900 -0.385 0.000 1.144 127 Y CA 1.251 58.964 58.100 -0.646 0.000 1.321 127 Y CB -0.823 36.994 38.460 -1.072 0.000 0.982 127 Y HN 0.368 nan 8.280 nan 0.000 0.558 128 T N -2.501 111.974 114.554 -0.132 0.000 3.244 128 T HA 0.590 4.942 4.350 0.005 0.000 0.254 128 T C 0.662 175.552 174.700 0.316 0.000 1.024 128 T CA -0.068 62.086 62.100 0.091 0.000 0.920 128 T CB -0.607 68.273 68.868 0.020 0.000 1.042 128 T HN 0.200 nan 8.240 nan 0.000 0.572 129 A N 1.854 124.801 122.820 0.213 0.000 2.425 129 A HA 0.620 4.943 4.320 0.005 0.000 0.249 129 A C -0.125 177.615 177.584 0.261 0.000 1.084 129 A CA -0.643 51.496 52.037 0.171 0.000 0.781 129 A CB -0.268 18.787 19.000 0.090 0.000 1.019 129 A HN 0.769 nan 8.150 nan 0.000 0.490 130 F N -0.795 119.223 119.950 0.114 0.000 2.643 130 F HA 0.836 5.366 4.527 0.005 0.000 0.314 130 F C -0.440 175.381 175.800 0.035 0.000 1.096 130 F CA -0.804 57.230 58.000 0.056 0.000 0.953 130 F CB 1.505 40.539 39.000 0.057 0.000 1.345 130 F HN 0.335 nan 8.300 nan 0.000 0.468 131 T N 2.568 117.230 114.554 0.180 0.000 2.879 131 T HA 0.565 4.918 4.350 0.005 0.000 0.290 131 T C -0.931 173.817 174.700 0.080 0.000 0.993 131 T CA -0.318 61.799 62.100 0.029 0.000 0.975 131 T CB 1.432 70.275 68.868 -0.042 0.000 0.981 131 T HN 0.497 nan 8.240 nan 0.000 0.439 132 I N 6.714 127.323 120.570 0.065 0.000 2.337 132 I HA 0.303 4.475 4.170 0.005 0.000 0.291 132 I C -1.687 174.416 176.117 -0.023 0.000 1.046 132 I CA -2.033 59.295 61.300 0.047 0.000 1.324 132 I CB 0.491 38.541 38.000 0.085 0.000 1.409 132 I HN 0.361 nan 8.210 nan 0.000 0.494 133 P HA 0.297 nan 4.420 nan 0.000 0.279 133 P C -0.984 176.290 177.300 -0.042 0.000 1.282 133 P CA -0.562 62.511 63.100 -0.045 0.000 0.788 133 P CB 1.025 32.698 31.700 -0.046 0.000 1.139 134 S N -1.194 114.482 115.700 -0.040 0.000 2.557 134 S HA 0.484 4.957 4.470 0.005 0.000 0.291 134 S C 0.148 174.730 174.600 -0.030 0.000 1.116 134 S CA -0.950 57.228 58.200 -0.037 0.000 0.992 134 S CB 0.268 63.444 63.200 -0.039 0.000 1.028 134 S HN 0.269 nan 8.310 nan 0.000 0.484 135 I N 3.159 123.712 120.570 -0.028 0.000 2.828 135 I HA -0.028 4.144 4.170 0.005 0.000 0.292 135 I C 1.261 177.367 176.117 -0.018 0.000 1.206 135 I CA 0.600 61.886 61.300 -0.022 0.000 1.420 135 I CB -0.498 37.490 38.000 -0.020 0.000 1.368 135 I HN 1.036 nan 8.210 nan 0.000 0.556 136 N N 5.188 123.879 118.700 -0.015 0.000 2.828 136 N HA -0.282 4.461 4.740 0.005 0.000 0.248 136 N C 0.160 175.661 175.510 -0.016 0.000 1.044 136 N CA 1.324 54.366 53.050 -0.013 0.000 0.851 136 N CB -0.822 37.658 38.487 -0.011 0.000 1.136 136 N HN 0.833 nan 8.380 nan 0.000 0.572 137 N N -1.187 117.501 118.700 -0.020 0.000 2.741 137 N HA -0.214 4.528 4.740 0.005 0.000 0.250 137 N C 0.155 175.651 175.510 -0.024 0.000 1.115 137 N CA 1.290 54.326 53.050 -0.023 0.000 0.724 137 N CB -1.350 37.126 38.487 -0.020 0.000 1.090 137 N HN 0.724 nan 8.380 nan 0.000 0.558 138 E N -0.305 119.881 120.200 -0.023 0.000 2.268 138 E HA -0.052 4.301 4.350 0.005 0.000 0.195 138 E C 1.142 177.726 176.600 -0.027 0.000 0.995 138 E CA 1.299 57.686 56.400 -0.022 0.000 0.836 138 E CB 0.233 29.921 29.700 -0.020 0.000 0.763 138 E HN 0.644 nan 8.360 nan 0.000 0.491 139 T N -1.749 112.786 114.554 -0.032 0.000 2.907 139 T HA 0.460 4.813 4.350 0.005 0.000 0.290 139 T C -2.744 171.929 174.700 -0.045 0.000 1.066 139 T CA -2.193 59.884 62.100 -0.039 0.000 1.012 139 T CB 2.176 71.018 68.868 -0.043 0.000 1.184 139 T HN -0.261 nan 8.240 nan 0.000 0.522 140 P HA 0.396 nan 4.420 nan 0.000 0.278 140 P C 0.617 177.873 177.300 -0.073 0.000 1.266 140 P CA -0.204 62.860 63.100 -0.061 0.000 0.807 140 P CB 0.365 32.024 31.700 -0.067 0.000 1.094 141 G N 0.041 108.794 108.800 -0.078 0.000 2.712 141 G HA2 0.357 4.320 3.960 0.005 0.000 0.258 141 G HA3 0.357 4.320 3.960 0.005 0.000 0.258 141 G C -0.370 174.452 174.900 -0.130 0.000 1.241 141 G CA -0.598 44.448 45.100 -0.089 0.000 0.923 141 G HN 0.463 nan 8.290 nan 0.000 0.548 142 I N 0.950 121.427 120.570 -0.156 0.000 2.537 142 I HA 0.247 4.420 4.170 0.005 0.000 0.276 142 I C -0.024 175.851 176.117 -0.403 0.000 1.063 142 I CA -0.586 60.555 61.300 -0.266 0.000 1.144 142 I CB 1.158 39.031 38.000 -0.211 0.000 1.252 142 I HN 0.212 nan 8.210 nan 0.000 0.480 143 R N 5.047 125.286 120.500 -0.435 0.000 2.389 143 R HA 0.450 4.793 4.340 0.005 0.000 0.295 143 R C -1.153 174.731 176.300 -0.694 0.000 1.075 143 R CA -0.157 55.658 56.100 -0.474 0.000 1.005 143 R CB 0.921 31.040 30.300 -0.302 0.000 0.987 143 R HN 0.362 nan 8.270 nan 0.000 0.452 144 Y N 0.091 119.970 120.300 -0.702 0.000 2.773 144 Y HA 0.375 4.927 4.550 0.005 0.000 0.323 144 Y C 0.173 175.714 175.900 -0.599 0.000 1.183 144 Y CA -0.802 56.880 58.100 -0.697 0.000 1.144 144 Y CB 1.705 39.618 38.460 -0.911 0.000 1.340 144 Y HN 0.465 nan 8.280 nan 0.000 0.531 145 Q N 0.067 119.849 119.800 -0.030 0.000 2.503 145 Q HA 0.330 4.673 4.340 0.005 0.000 0.268 145 Q C -2.292 173.860 176.000 0.253 0.000 0.982 145 Q CA -0.725 55.173 55.803 0.158 0.000 0.907 145 Q CB 1.429 30.202 28.738 0.058 0.000 1.467 145 Q HN 0.651 nan 8.270 nan 0.000 0.394 146 Y N 2.045 122.464 120.300 0.198 0.000 2.304 146 Y HA 0.230 4.783 4.550 0.005 0.000 0.327 146 Y C 0.754 176.709 175.900 0.092 0.000 1.209 146 Y CA 0.622 58.816 58.100 0.157 0.000 1.299 146 Y CB 1.185 39.748 38.460 0.171 0.000 1.249 146 Y HN 0.758 nan 8.280 nan 0.000 0.519 147 N N -0.065 118.760 118.700 0.209 0.000 2.332 147 N HA 0.131 4.874 4.740 0.005 0.000 0.190 147 N C -0.646 174.982 175.510 0.196 0.000 1.117 147 N CA 0.069 53.208 53.050 0.150 0.000 0.883 147 N CB 0.864 39.395 38.487 0.074 0.000 1.089 147 N HN 0.354 nan 8.380 nan 0.000 0.480 148 V N -1.587 118.500 119.914 0.290 0.000 3.204 148 V HA 0.500 4.623 4.120 0.005 0.000 0.316 148 V C -0.021 176.316 176.094 0.404 0.000 1.160 148 V CA -1.276 61.224 62.300 0.333 0.000 1.044 148 V CB 1.063 33.112 31.823 0.377 0.000 1.136 148 V HN -0.086 nan 8.190 nan 0.000 0.455 149 L N 2.334 123.773 121.223 0.360 0.000 2.513 149 L HA 0.318 4.661 4.340 0.005 0.000 0.272 149 L C -2.234 174.813 176.870 0.295 0.000 1.187 149 L CA -0.991 54.013 54.840 0.273 0.000 0.895 149 L CB 0.398 42.583 42.059 0.209 0.000 1.147 149 L HN 0.535 nan 8.230 nan 0.000 0.483 150 P HA 0.202 nan 4.420 nan 0.000 0.288 150 P C -1.161 176.125 177.300 -0.022 0.000 1.267 150 P CA -0.728 62.297 63.100 -0.126 0.000 0.815 150 P CB 0.795 31.975 31.700 -0.866 0.000 0.989 151 Q N 0.861 120.736 119.800 0.124 0.000 2.373 151 Q HA 0.387 4.730 4.340 0.005 0.000 0.255 151 Q C 1.141 177.284 176.000 0.238 0.000 0.980 151 Q CA 0.484 56.367 55.803 0.133 0.000 0.882 151 Q CB 0.181 28.987 28.738 0.113 0.000 1.249 151 Q HN 0.869 nan 8.270 nan 0.000 0.438 152 G N 1.159 110.089 108.800 0.216 0.000 2.199 152 G HA2 -0.261 3.702 3.960 0.005 0.000 0.254 152 G HA3 -0.261 3.702 3.960 0.005 0.000 0.254 152 G C -0.572 174.553 174.900 0.375 0.000 0.982 152 G CA 0.103 45.410 45.100 0.345 0.000 0.632 152 G HN 0.657 nan 8.290 nan 0.000 0.529 153 W N 2.172 123.385 121.300 -0.145 0.000 2.381 153 W HA 0.626 5.289 4.660 0.005 0.000 0.329 153 W C 1.425 177.812 176.519 -0.221 0.000 1.157 153 W CA -0.754 56.378 57.345 -0.354 0.000 1.240 153 W CB 0.988 30.032 29.460 -0.693 0.000 1.199 153 W HN 0.131 nan 8.180 nan 0.000 0.579 154 K N 2.547 122.587 120.400 -0.600 0.000 2.228 154 K HA 0.032 4.355 4.320 0.005 0.000 0.202 154 K C 1.572 177.628 176.600 -0.906 0.000 1.051 154 K CA 1.553 57.495 56.287 -0.575 0.000 0.960 154 K CB -0.439 31.883 32.500 -0.297 0.000 0.743 154 K HN 0.649 nan 8.250 nan 0.000 0.458 155 G N 0.600 108.204 108.800 -1.994 0.000 2.448 155 G HA2 -0.164 3.799 3.960 0.005 0.000 0.218 155 G HA3 -0.164 3.799 3.960 0.005 0.000 0.218 155 G C 1.325 175.506 174.900 -1.198 0.000 1.135 155 G CA 0.561 44.549 45.100 -1.853 0.000 0.784 155 G HN 0.329 nan 8.290 nan 0.000 0.543 156 S N 1.702 116.837 115.700 -0.942 0.000 2.353 156 S HA -0.086 4.387 4.470 0.005 0.000 0.222 156 S C 0.055 174.249 174.600 -0.677 0.000 1.035 156 S CA 1.578 59.351 58.200 -0.712 0.000 1.025 156 S CB -0.833 61.764 63.200 -1.005 0.000 0.902 156 S HN 0.302 nan 8.310 nan 0.000 0.440 157 P HA 0.067 nan 4.420 nan 0.000 0.221 157 P C 1.265 178.479 177.300 -0.143 0.000 1.150 157 P CA 1.122 64.147 63.100 -0.125 0.000 0.800 157 P CB -0.054 31.595 31.700 -0.085 0.000 0.787 158 A N 0.152 122.737 122.820 -0.392 0.000 1.821 158 A HA -0.187 4.136 4.320 0.005 0.000 0.215 158 A C 2.110 179.453 177.584 -0.402 0.000 1.216 158 A CA 1.532 53.242 52.037 -0.545 0.000 0.615 158 A CB -1.654 16.631 19.000 -1.192 0.000 0.862 158 A HN 0.042 nan 8.150 nan 0.000 0.450 159 I N -1.770 118.545 120.570 -0.425 0.000 2.300 159 I HA -0.269 3.904 4.170 0.005 0.000 0.252 159 I C 2.087 178.177 176.117 -0.046 0.000 1.119 159 I CA 1.626 62.799 61.300 -0.211 0.000 1.384 159 I CB -0.272 37.651 38.000 -0.128 0.000 1.062 159 I HN 0.426 nan 8.210 nan 0.000 0.426 160 F N 1.160 121.051 119.950 -0.098 0.000 2.731 160 F HA 0.026 4.556 4.527 0.005 0.000 0.304 160 F C 2.169 177.951 175.800 -0.031 0.000 1.133 160 F CA 0.228 58.233 58.000 0.008 0.000 1.380 160 F CB -0.270 38.848 39.000 0.197 0.000 1.079 160 F HN 0.033 nan 8.300 nan 0.000 0.550 161 Q N 0.209 119.978 119.800 -0.053 0.000 1.948 161 Q HA -0.186 4.157 4.340 0.005 0.000 0.205 161 Q C 2.304 178.197 176.000 -0.180 0.000 0.992 161 Q CA 2.218 57.971 55.803 -0.085 0.000 0.849 161 Q CB -0.531 28.143 28.738 -0.106 0.000 0.918 161 Q HN 0.437 nan 8.270 nan 0.000 0.421 162 S N 1.110 116.691 115.700 -0.198 0.000 2.460 162 S HA -0.254 4.219 4.470 0.005 0.000 0.241 162 S C 2.073 176.497 174.600 -0.292 0.000 1.051 162 S CA 1.974 60.054 58.200 -0.199 0.000 1.223 162 S CB -0.950 62.147 63.200 -0.172 0.000 1.160 162 S HN 0.419 nan 8.310 nan 0.000 0.424 163 S N 1.637 117.070 115.700 -0.445 0.000 2.393 163 S HA -0.282 4.191 4.470 0.005 0.000 0.234 163 S C 1.843 176.092 174.600 -0.586 0.000 1.064 163 S CA 1.975 59.827 58.200 -0.581 0.000 1.088 163 S CB -0.603 62.048 63.200 -0.915 0.000 0.939 163 S HN 0.375 nan 8.310 nan 0.000 0.448 164 M N 2.479 121.729 119.600 -0.583 0.000 2.065 164 M HA -0.153 4.330 4.480 0.005 0.000 0.259 164 M C 2.418 178.608 176.300 -0.184 0.000 1.071 164 M CA 2.519 57.686 55.300 -0.221 0.000 1.109 164 M CB -1.724 30.900 32.600 0.040 0.000 1.313 164 M HN 0.545 nan 8.290 nan 0.000 0.408 165 T N -1.446 113.020 114.554 -0.146 0.000 2.685 165 T HA -0.253 4.100 4.350 0.005 0.000 0.268 165 T C 1.783 176.414 174.700 -0.116 0.000 1.034 165 T CA 2.002 64.043 62.100 -0.099 0.000 1.149 165 T CB -0.724 68.099 68.868 -0.075 0.000 0.860 165 T HN 0.517 nan 8.240 nan 0.000 0.449 166 K N 1.208 121.506 120.400 -0.171 0.000 1.971 166 K HA -0.002 4.321 4.320 0.005 0.000 0.221 166 K C 2.326 178.802 176.600 -0.206 0.000 1.050 166 K CA 1.914 58.107 56.287 -0.157 0.000 0.967 166 K CB -0.698 31.679 32.500 -0.204 0.000 0.733 166 K HN 0.319 nan 8.250 nan 0.000 0.445 167 I N 1.330 121.593 120.570 -0.512 0.000 2.285 167 I HA -0.354 3.819 4.170 0.005 0.000 0.253 167 I C 2.182 178.230 176.117 -0.116 0.000 1.104 167 I CA 1.442 62.325 61.300 -0.696 0.000 1.372 167 I CB -0.388 37.090 38.000 -0.870 0.000 1.057 167 I HN 0.208 nan 8.210 nan 0.000 0.431 168 L N -0.767 120.398 121.223 -0.097 0.000 2.316 168 L HA -0.032 4.311 4.340 0.005 0.000 0.207 168 L C 2.375 179.240 176.870 -0.007 0.000 1.070 168 L CA 0.457 55.264 54.840 -0.055 0.000 0.820 168 L CB -0.515 41.504 42.059 -0.067 0.000 0.992 168 L HN 0.115 nan 8.230 nan 0.000 0.466 169 E N 0.591 120.797 120.200 0.010 0.000 2.217 169 E HA -0.299 4.054 4.350 0.005 0.000 0.219 169 E C -0.698 175.930 176.600 0.047 0.000 1.070 169 E CA 2.363 58.781 56.400 0.030 0.000 0.889 169 E CB -0.699 29.020 29.700 0.032 0.000 0.768 169 E HN 0.325 nan 8.360 nan 0.000 0.465 170 P HA -0.168 nan 4.420 nan 0.000 0.215 170 P C 1.079 178.383 177.300 0.006 0.000 1.157 170 P CA 1.179 64.338 63.100 0.100 0.000 0.868 170 P CB -0.157 31.718 31.700 0.291 0.000 0.788 171 F N -0.140 119.652 119.950 -0.264 0.000 2.234 171 F HA -0.125 4.405 4.527 0.005 0.000 0.299 171 F C 2.213 177.935 175.800 -0.131 0.000 1.087 171 F CA 1.161 59.005 58.000 -0.261 0.000 1.340 171 F CB -0.072 38.672 39.000 -0.428 0.000 1.031 171 F HN -0.274 nan 8.300 nan 0.000 0.500 172 R N 0.814 121.371 120.500 0.095 0.000 2.092 172 R HA -0.127 4.216 4.340 0.005 0.000 0.226 172 R C 2.219 178.508 176.300 -0.018 0.000 1.140 172 R CA 1.650 57.786 56.100 0.060 0.000 0.910 172 R CB -0.871 29.456 30.300 0.044 0.000 0.822 172 R HN 0.252 nan 8.270 nan 0.000 0.433 173 K N 0.965 121.355 120.400 -0.016 0.000 2.113 173 K HA -0.244 4.079 4.320 0.005 0.000 0.208 173 K C 2.060 178.624 176.600 -0.060 0.000 1.047 173 K CA 1.885 58.157 56.287 -0.026 0.000 0.928 173 K CB -0.193 32.303 32.500 -0.006 0.000 0.716 173 K HN 0.325 nan 8.250 nan 0.000 0.446 174 Q N 0.896 120.634 119.800 -0.102 0.000 2.444 174 Q HA -0.023 4.320 4.340 0.005 0.000 0.206 174 Q C -0.462 175.410 176.000 -0.214 0.000 0.948 174 Q CA 0.816 56.533 55.803 -0.144 0.000 0.946 174 Q CB 0.285 28.931 28.738 -0.153 0.000 1.027 174 Q HN 0.154 nan 8.270 nan 0.000 0.513 175 N N 0.041 118.609 118.700 -0.220 0.000 2.673 175 N HA 0.196 4.939 4.740 0.005 0.000 0.265 175 N C -2.602 172.856 175.510 -0.087 0.000 1.709 175 N CA -0.891 52.033 53.050 -0.211 0.000 0.792 175 N CB 1.707 39.940 38.487 -0.423 0.000 1.286 175 N HN 0.083 nan 8.380 nan 0.000 0.506 176 P HA -0.074 nan 4.420 nan 0.000 0.239 176 P C 0.209 177.504 177.300 -0.009 0.000 1.184 176 P CA 0.875 63.963 63.100 -0.020 0.000 0.760 176 P CB 0.076 31.764 31.700 -0.021 0.000 0.884 177 D N -1.335 119.057 120.400 -0.013 0.000 2.328 177 D HA 0.020 4.663 4.640 0.005 0.000 0.221 177 D C 0.365 176.682 176.300 0.028 0.000 1.072 177 D CA 0.162 54.162 54.000 -0.001 0.000 0.850 177 D CB 0.328 41.123 40.800 -0.009 0.000 0.922 177 D HN 0.210 nan 8.370 nan 0.000 0.516 178 I N 1.181 121.781 120.570 0.050 0.000 2.509 178 I HA 0.214 4.387 4.170 0.005 0.000 0.293 178 I C -0.485 175.692 176.117 0.101 0.000 1.020 178 I CA -1.261 60.106 61.300 0.111 0.000 1.088 178 I CB 2.551 40.675 38.000 0.207 0.000 1.267 178 I HN -0.267 nan 8.210 nan 0.000 0.430 179 V N 6.226 126.196 119.914 0.092 0.000 2.472 179 V HA 0.494 4.617 4.120 0.005 0.000 0.290 179 V C -0.391 175.756 176.094 0.089 0.000 1.037 179 V CA -0.600 61.739 62.300 0.065 0.000 0.908 179 V CB 1.711 33.549 31.823 0.025 0.000 0.985 179 V HN 0.403 nan 8.190 nan 0.000 0.454 180 I N 4.134 124.749 120.570 0.076 0.000 2.439 180 I HA 0.502 4.675 4.170 0.005 0.000 0.285 180 I C -0.483 175.696 176.117 0.103 0.000 1.021 180 I CA 0.061 61.411 61.300 0.084 0.000 1.091 180 I CB 1.566 39.594 38.000 0.047 0.000 1.242 180 I HN 0.859 nan 8.210 nan 0.000 0.439 181 C N 6.881 126.291 119.300 0.183 0.000 2.408 181 C HA 0.666 5.129 4.460 0.005 0.000 0.321 181 C C -0.604 174.600 174.990 0.358 0.000 1.245 181 C CA -0.353 58.812 59.018 0.244 0.000 1.523 181 C CB 1.105 28.997 27.740 0.254 0.000 2.178 181 C HN 0.848 nan 8.230 nan 0.000 0.488 182 Q N 3.942 123.920 119.800 0.296 0.000 2.322 182 Q HA 0.445 4.788 4.340 0.005 0.000 0.265 182 Q C -2.006 174.233 176.000 0.398 0.000 0.985 182 Q CA -0.461 55.513 55.803 0.286 0.000 0.849 182 Q CB 1.404 30.236 28.738 0.158 0.000 1.274 182 Q HN 0.877 nan 8.270 nan 0.000 0.449 183 Y N 7.148 127.665 120.300 0.362 0.000 2.426 183 Y HA 0.287 4.840 4.550 0.005 0.000 0.325 183 Y C 0.059 176.144 175.900 0.309 0.000 0.989 183 Y CA -0.436 57.868 58.100 0.340 0.000 1.284 183 Y CB 0.489 39.210 38.460 0.436 0.000 1.104 183 Y HN 0.961 nan 8.280 nan 0.000 0.481 184 M N 0.973 120.473 119.600 -0.166 0.000 7.319 184 M HA -0.415 4.068 4.480 0.005 0.000 0.311 184 M C 0.319 176.694 176.300 0.125 0.000 0.480 184 M CA 1.924 57.176 55.300 -0.080 0.000 1.311 184 M CB -0.960 31.562 32.600 -0.131 0.000 0.421 184 M HN 0.547 nan 8.290 nan 0.000 0.799 185 D N 1.660 122.161 120.400 0.169 0.000 2.392 185 D HA 0.054 4.697 4.640 0.005 0.000 0.228 185 D C -0.159 176.158 176.300 0.028 0.000 1.003 185 D CA 1.399 55.474 54.000 0.125 0.000 0.917 185 D CB -0.535 40.329 40.800 0.106 0.000 0.890 185 D HN 0.497 nan 8.370 nan 0.000 0.532 186 D N -0.712 119.733 120.400 0.074 0.000 2.374 186 D HA 0.524 5.167 4.640 0.005 0.000 0.239 186 D C -0.832 175.365 176.300 -0.170 0.000 0.991 186 D CA -0.862 53.088 54.000 -0.083 0.000 0.960 186 D CB 1.648 42.371 40.800 -0.129 0.000 1.284 186 D HN -0.240 nan 8.370 nan 0.000 0.512 187 L N 1.115 122.148 121.223 -0.317 0.000 2.381 187 L HA 0.392 4.735 4.340 0.005 0.000 0.274 187 L C -1.829 174.833 176.870 -0.348 0.000 0.988 187 L CA -0.756 53.951 54.840 -0.221 0.000 0.824 187 L CB 1.208 43.192 42.059 -0.126 0.000 1.263 187 L HN 0.427 nan 8.230 nan 0.000 0.410 188 Y N 4.061 124.424 120.300 0.105 0.000 2.335 188 Y HA 0.584 5.137 4.550 0.005 0.000 0.339 188 Y C -0.030 175.913 175.900 0.073 0.000 0.987 188 Y CA -0.850 57.312 58.100 0.102 0.000 1.140 188 Y CB 1.414 39.944 38.460 0.116 0.000 1.173 188 Y HN 0.216 nan 8.280 nan 0.000 0.486 189 V N 3.126 123.147 119.914 0.178 0.000 2.378 189 V HA 0.752 4.875 4.120 0.005 0.000 0.288 189 V C 0.261 176.496 176.094 0.235 0.000 1.016 189 V CA -0.797 61.595 62.300 0.154 0.000 0.840 189 V CB 1.323 33.186 31.823 0.066 0.000 0.994 189 V HN 0.930 nan 8.190 nan 0.000 0.431 190 G N 2.842 111.752 108.800 0.184 0.000 2.530 190 G HA2 0.706 4.669 3.960 0.005 0.000 0.316 190 G HA3 0.706 4.669 3.960 0.005 0.000 0.316 190 G C -0.538 174.427 174.900 0.109 0.000 1.298 190 G CA -0.326 44.848 45.100 0.124 0.000 0.948 190 G HN 0.938 nan 8.290 nan 0.000 0.486 191 S N 0.436 116.164 115.700 0.047 0.000 2.564 191 S HA 0.465 4.938 4.470 0.005 0.000 0.274 191 S C -0.460 174.099 174.600 -0.068 0.000 1.124 191 S CA -0.740 57.495 58.200 0.057 0.000 0.869 191 S CB 2.310 65.663 63.200 0.255 0.000 1.105 191 S HN 0.328 nan 8.310 nan 0.000 0.472 192 D N 0.812 121.194 120.400 -0.031 0.000 2.354 192 D HA 0.216 4.859 4.640 0.005 0.000 0.209 192 D C -0.087 176.197 176.300 -0.026 0.000 1.015 192 D CA -0.044 53.925 54.000 -0.051 0.000 0.867 192 D CB -0.194 40.582 40.800 -0.041 0.000 0.933 192 D HN 0.287 nan 8.370 nan 0.000 0.520 193 L N 2.140 123.373 121.223 0.017 0.000 2.593 193 L HA 0.019 4.362 4.340 0.005 0.000 0.287 193 L C 0.941 177.840 176.870 0.047 0.000 1.243 193 L CA -0.246 54.622 54.840 0.046 0.000 0.890 193 L CB -0.422 41.694 42.059 0.096 0.000 1.134 193 L HN 0.142 nan 8.230 nan 0.000 0.502 194 E N 2.447 122.670 120.200 0.038 0.000 2.458 194 E HA -0.099 4.254 4.350 0.005 0.000 0.264 194 E C 1.191 177.843 176.600 0.088 0.000 1.097 194 E CA -0.073 56.350 56.400 0.038 0.000 0.973 194 E CB 0.282 29.999 29.700 0.028 0.000 0.963 194 E HN 0.454 nan 8.360 nan 0.000 0.451 195 I N 3.209 123.833 120.570 0.090 0.000 2.143 195 I HA -0.263 3.910 4.170 0.005 0.000 0.245 195 I C 1.914 178.118 176.117 0.145 0.000 1.068 195 I CA 2.721 64.108 61.300 0.146 0.000 1.326 195 I CB -0.971 37.100 38.000 0.118 0.000 1.028 195 I HN 0.836 nan 8.210 nan 0.000 0.412 196 G N -1.020 107.838 108.800 0.096 0.000 2.586 196 G HA2 -0.367 3.596 3.960 0.005 0.000 0.218 196 G HA3 -0.367 3.596 3.960 0.005 0.000 0.218 196 G C 1.477 176.428 174.900 0.085 0.000 1.216 196 G CA 1.204 46.350 45.100 0.077 0.000 0.786 196 G HN 0.463 nan 8.290 nan 0.000 0.583 197 Q N -0.701 119.153 119.800 0.090 0.000 2.084 197 Q HA -0.019 4.324 4.340 0.005 0.000 0.202 197 Q C 2.193 178.267 176.000 0.123 0.000 0.978 197 Q CA 1.639 57.495 55.803 0.089 0.000 0.844 197 Q CB -0.565 28.219 28.738 0.076 0.000 0.898 197 Q HN 0.782 nan 8.270 nan 0.000 0.426 198 H N 0.539 119.647 119.070 0.063 0.000 2.267 198 H HA -0.020 4.538 4.556 0.005 0.000 0.297 198 H C 1.873 177.253 175.328 0.086 0.000 1.080 198 H CA 1.985 58.081 56.048 0.079 0.000 1.278 198 H CB 0.146 29.953 29.762 0.076 0.000 1.365 198 H HN 0.063 nan 8.280 nan 0.000 0.489 199 R N -0.763 119.764 120.500 0.046 0.000 2.094 199 R HA -0.137 4.206 4.340 0.005 0.000 0.239 199 R C 2.430 178.715 176.300 -0.025 0.000 1.137 199 R CA 2.177 58.269 56.100 -0.013 0.000 0.943 199 R CB -0.628 29.712 30.300 0.067 0.000 0.850 199 R HN 0.404 nan 8.270 nan 0.000 0.433 200 T N 0.912 115.479 114.554 0.020 0.000 2.720 200 T HA -0.151 4.202 4.350 0.005 0.000 0.268 200 T C 1.734 176.460 174.700 0.043 0.000 1.037 200 T CA 1.384 63.502 62.100 0.030 0.000 1.144 200 T CB -0.131 68.762 68.868 0.041 0.000 0.864 200 T HN 0.053 nan 8.240 nan 0.000 0.444 201 K N 0.625 121.058 120.400 0.054 0.000 2.209 201 K HA 0.065 4.388 4.320 0.005 0.000 0.204 201 K C 1.972 178.662 176.600 0.151 0.000 1.048 201 K CA 0.579 56.946 56.287 0.134 0.000 0.940 201 K CB -0.509 32.081 32.500 0.149 0.000 0.729 201 K HN 0.224 nan 8.250 nan 0.000 0.451 202 I N 0.933 121.483 120.570 -0.034 0.000 2.110 202 I HA -0.206 3.967 4.170 0.005 0.000 0.236 202 I C 2.147 178.220 176.117 -0.073 0.000 1.068 202 I CA 1.284 62.510 61.300 -0.124 0.000 1.333 202 I CB -0.981 36.892 38.000 -0.211 0.000 1.054 202 I HN 0.300 nan 8.210 nan 0.000 0.402 203 E N 0.817 120.993 120.200 -0.040 0.000 2.187 203 E HA -0.287 4.066 4.350 0.005 0.000 0.199 203 E C 2.031 178.645 176.600 0.023 0.000 1.004 203 E CA 1.425 57.815 56.400 -0.017 0.000 0.813 203 E CB -0.117 29.580 29.700 -0.004 0.000 0.736 203 E HN 0.517 nan 8.360 nan 0.000 0.468 204 E N 0.009 120.255 120.200 0.076 0.000 2.106 204 E HA -0.158 4.195 4.350 0.005 0.000 0.192 204 E C 2.198 178.909 176.600 0.185 0.000 0.984 204 E CA 0.510 57.003 56.400 0.155 0.000 0.806 204 E CB -0.096 29.739 29.700 0.225 0.000 0.750 204 E HN 0.191 nan 8.360 nan 0.000 0.458 205 L N 1.236 122.489 121.223 0.051 0.000 2.056 205 L HA -0.130 4.213 4.340 0.005 0.000 0.207 205 L C 2.222 179.034 176.870 -0.096 0.000 1.078 205 L CA 1.541 56.216 54.840 -0.274 0.000 0.749 205 L CB -0.649 40.877 42.059 -0.889 0.000 0.901 205 L HN 0.120 nan 8.230 nan 0.000 0.433 206 R N -0.200 120.254 120.500 -0.077 0.000 2.103 206 R HA -0.232 4.111 4.340 0.005 0.000 0.234 206 R C 2.259 178.573 176.300 0.024 0.000 1.132 206 R CA 2.195 58.269 56.100 -0.043 0.000 0.925 206 R CB -0.594 29.678 30.300 -0.047 0.000 0.842 206 R HN 0.500 nan 8.270 nan 0.000 0.430 207 Q N -0.559 119.270 119.800 0.047 0.000 2.156 207 Q HA -0.301 4.042 4.340 0.005 0.000 0.211 207 Q C 2.136 178.202 176.000 0.109 0.000 0.995 207 Q CA 2.125 57.969 55.803 0.068 0.000 0.877 207 Q CB -0.369 28.413 28.738 0.074 0.000 0.920 207 Q HN 0.523 nan 8.270 nan 0.000 0.416 208 H N 0.118 119.235 119.070 0.079 0.000 2.390 208 H HA -0.122 4.437 4.556 0.005 0.000 0.298 208 H C 1.769 177.199 175.328 0.170 0.000 1.106 208 H CA 1.606 57.737 56.048 0.138 0.000 1.297 208 H CB 0.040 29.886 29.762 0.140 0.000 1.375 208 H HN 0.128 nan 8.280 nan 0.000 0.509 209 L N -1.117 120.209 121.223 0.172 0.000 2.084 209 L HA -0.073 4.270 4.340 0.005 0.000 0.202 209 L C 2.090 179.034 176.870 0.124 0.000 1.074 209 L CA 0.205 55.120 54.840 0.126 0.000 0.757 209 L CB -0.309 41.772 42.059 0.037 0.000 0.918 209 L HN 0.211 nan 8.230 nan 0.000 0.444 210 L N 0.045 121.311 121.223 0.071 0.000 2.034 210 L HA -0.288 4.055 4.340 0.005 0.000 0.217 210 L C 2.666 179.579 176.870 0.073 0.000 1.077 210 L CA 1.663 56.534 54.840 0.052 0.000 0.769 210 L CB -1.147 40.928 42.059 0.027 0.000 0.890 210 L HN 0.247 nan 8.230 nan 0.000 0.435 211 R N -1.274 119.267 120.500 0.069 0.000 2.153 211 R HA -0.255 4.088 4.340 0.005 0.000 0.252 211 R C 2.135 178.449 176.300 0.023 0.000 1.158 211 R CA 2.206 58.320 56.100 0.022 0.000 0.975 211 R CB -0.557 29.734 30.300 -0.016 0.000 0.871 211 R HN 0.441 nan 8.270 nan 0.000 0.450 212 W N -0.486 120.777 121.300 -0.061 0.000 2.770 212 W HA 0.202 4.865 4.660 0.005 0.000 0.256 212 W C 1.010 177.528 176.519 -0.001 0.000 1.291 212 W CA 1.273 58.601 57.345 -0.030 0.000 1.396 212 W CB 0.247 29.699 29.460 -0.013 0.000 1.114 212 W HN 0.417 nan 8.180 nan 0.000 0.637 232 Y N -0.466 119.857 120.300 0.038 0.000 2.537 232 Y HA 0.322 4.874 4.550 0.005 0.000 0.302 232 Y C 0.203 176.108 175.900 0.009 0.000 0.959 232 Y CA 0.541 58.656 58.100 0.026 0.000 0.971 232 Y CB 0.233 38.705 38.460 0.019 0.000 1.416 232 Y HN 0.409 nan 8.280 nan 0.000 0.585 233 E N 2.494 122.599 120.200 -0.158 0.000 2.437 233 E HA 0.108 4.461 4.350 0.005 0.000 0.263 233 E C -0.814 175.466 176.600 -0.533 0.000 1.030 233 E CA 0.172 56.396 56.400 -0.294 0.000 0.934 233 E CB 1.351 30.996 29.700 -0.092 0.000 0.943 233 E HN 0.212 nan 8.360 nan 0.000 0.444 234 L N 2.204 123.124 121.223 -0.505 0.000 2.416 234 L HA 0.195 4.538 4.340 0.005 0.000 0.262 234 L C 0.212 176.662 176.870 -0.699 0.000 1.093 234 L CA -0.113 54.476 54.840 -0.417 0.000 0.801 234 L CB 0.609 42.583 42.059 -0.141 0.000 1.191 234 L HN 0.413 nan 8.230 nan 0.000 0.459 235 H N 1.159 120.151 119.070 -0.129 0.000 2.538 235 H HA 0.225 4.784 4.556 0.005 0.000 0.239 235 H C -2.118 172.829 175.328 -0.636 0.000 1.401 235 H CA -1.618 54.271 56.048 -0.266 0.000 1.499 235 H CB 0.906 30.586 29.762 -0.136 0.000 1.624 235 H HN 0.328 nan 8.280 nan 0.000 0.524 236 P HA -0.302 nan 4.420 nan 0.000 0.211 236 P C 1.543 178.193 177.300 -1.084 0.000 0.906 236 P CA 2.183 64.504 63.100 -1.298 0.000 1.017 236 P CB 0.300 31.612 31.700 -0.647 0.000 0.717 237 D N 0.391 120.478 120.400 -0.522 0.000 2.984 237 D HA -0.319 4.324 4.640 0.005 0.000 0.266 237 D C 1.363 177.534 176.300 -0.215 0.000 1.083 237 D CA 2.278 56.107 54.000 -0.285 0.000 0.985 237 D CB -1.389 39.296 40.800 -0.191 0.000 1.137 237 D HN 0.216 nan 8.370 nan 0.000 0.495 238 K N -0.894 119.399 120.400 -0.178 0.000 2.531 238 K HA -0.176 4.147 4.320 0.005 0.000 0.199 238 K C 0.436 177.135 176.600 0.165 0.000 1.047 238 K CA 1.164 57.438 56.287 -0.022 0.000 0.930 238 K CB -0.319 32.181 32.500 0.001 0.000 0.762 238 K HN 0.441 nan 8.250 nan 0.000 0.498 239 W N 2.445 123.766 121.300 0.034 0.000 1.496 239 W HA 0.088 4.751 4.660 0.005 0.000 0.422 239 W C -0.017 176.529 176.519 0.044 0.000 0.638 239 W CA -0.633 56.742 57.345 0.049 0.000 2.105 239 W CB -1.521 27.962 29.460 0.038 0.000 1.639 239 W HN -0.103 nan 8.180 nan 0.000 0.304 240 T N -1.905 112.787 114.554 0.230 0.000 2.869 240 T HA 0.404 4.757 4.350 0.005 0.000 0.295 240 T C 0.348 175.135 174.700 0.145 0.000 0.987 240 T CA -0.724 61.470 62.100 0.157 0.000 1.109 240 T CB 1.997 70.929 68.868 0.107 0.000 0.932 240 T HN -0.125 nan 8.240 nan 0.000 0.518 241 V N 3.582 123.577 119.914 0.134 0.000 2.872 241 V HA 0.088 4.211 4.120 0.005 0.000 0.307 241 V C 0.602 176.758 176.094 0.103 0.000 1.072 241 V CA -0.123 62.246 62.300 0.115 0.000 1.148 241 V CB 0.643 32.546 31.823 0.133 0.000 0.954 241 V HN 0.836 nan 8.190 nan 0.000 0.490 242 Q N 5.018 124.870 119.800 0.085 0.000 2.235 242 Q HA 0.475 4.818 4.340 0.005 0.000 0.256 242 Q C -2.257 173.796 176.000 0.089 0.000 0.951 242 Q CA -1.741 54.108 55.803 0.075 0.000 0.890 242 Q CB 1.743 30.511 28.738 0.050 0.000 1.279 242 Q HN 0.536 nan 8.270 nan 0.000 0.444 243 P HA 0.314 nan 4.420 nan 0.000 0.278 243 P C -0.502 176.794 177.300 -0.006 0.000 1.258 243 P CA -0.520 62.616 63.100 0.061 0.000 0.811 243 P CB 1.079 32.805 31.700 0.042 0.000 1.063 244 I N 1.734 122.278 120.570 -0.044 0.000 2.291 244 I HA 0.156 4.329 4.170 0.005 0.000 0.290 244 I C 0.673 176.683 176.117 -0.178 0.000 1.050 244 I CA -0.677 60.491 61.300 -0.221 0.000 1.245 244 I CB 0.750 38.514 38.000 -0.393 0.000 1.405 244 I HN 0.088 nan 8.210 nan 0.000 0.478 245 V N 8.483 128.302 119.914 -0.158 0.000 2.644 245 V HA 0.476 4.599 4.120 0.005 0.000 0.295 245 V C -0.146 175.885 176.094 -0.105 0.000 1.053 245 V CA -0.443 61.799 62.300 -0.096 0.000 0.987 245 V CB 1.813 33.600 31.823 -0.060 0.000 1.006 245 V HN 0.524 nan 8.190 nan 0.000 0.472 246 L N 7.729 128.928 121.223 -0.040 0.000 2.325 246 L HA 0.581 4.924 4.340 0.005 0.000 0.278 246 L C -1.919 174.988 176.870 0.062 0.000 1.023 246 L CA -1.852 52.994 54.840 0.011 0.000 0.811 246 L CB 1.802 43.893 42.059 0.053 0.000 1.249 246 L HN 0.573 nan 8.230 nan 0.000 0.431 247 P HA 0.075 nan 4.420 nan 0.000 0.271 247 P C -1.060 176.347 177.300 0.178 0.000 1.238 247 P CA -0.111 63.035 63.100 0.077 0.000 0.794 247 P CB 0.897 32.620 31.700 0.037 0.000 0.959 248 E N 0.567 120.781 120.200 0.024 0.000 2.290 248 E HA 0.346 4.699 4.350 0.005 0.000 0.274 248 E C -0.601 175.862 176.600 -0.229 0.000 0.889 248 E CA -0.846 55.598 56.400 0.073 0.000 0.760 248 E CB 1.842 31.593 29.700 0.085 0.000 1.206 248 E HN 0.317 nan 8.360 nan 0.000 0.419 249 K N 1.478 121.616 120.400 -0.437 0.000 2.395 249 K HA 0.334 4.657 4.320 0.005 0.000 0.245 249 K C 0.031 176.470 176.600 -0.269 0.000 1.017 249 K CA -0.744 55.184 56.287 -0.598 0.000 0.852 249 K CB 1.154 32.905 32.500 -1.248 0.000 1.311 249 K HN 0.351 nan 8.250 nan 0.000 0.452 250 D N 0.309 120.586 120.400 -0.204 0.000 2.183 250 D HA -0.034 4.609 4.640 0.005 0.000 0.205 250 D C 0.130 176.425 176.300 -0.009 0.000 0.962 250 D CA 1.063 55.027 54.000 -0.059 0.000 0.849 250 D CB 0.418 41.184 40.800 -0.056 0.000 0.978 250 D HN 0.509 nan 8.370 nan 0.000 0.488 251 S N -0.894 114.744 115.700 -0.103 0.000 2.540 251 S HA 0.535 5.008 4.470 0.005 0.000 0.275 251 S C -1.371 173.166 174.600 -0.106 0.000 1.123 251 S CA -1.067 57.147 58.200 0.023 0.000 0.907 251 S CB 1.267 64.478 63.200 0.018 0.000 1.081 251 S HN 0.032 nan 8.310 nan 0.000 0.476 252 W N 1.559 122.856 121.300 -0.005 0.000 2.578 252 W HA 0.676 5.339 4.660 0.005 0.000 0.346 252 W C 0.577 177.094 176.519 -0.004 0.000 1.075 252 W CA -0.408 56.934 57.345 -0.005 0.000 1.233 252 W CB 1.587 31.045 29.460 -0.004 0.000 1.358 252 W HN 0.870 nan 8.180 nan 0.000 0.574 253 T N -2.494 112.180 114.554 0.201 0.000 2.948 253 T HA 0.366 4.719 4.350 0.005 0.000 0.285 253 T C 0.727 175.506 174.700 0.131 0.000 1.019 253 T CA -0.798 61.373 62.100 0.120 0.000 1.013 253 T CB 1.201 70.104 68.868 0.058 0.000 1.117 253 T HN 0.200 nan 8.240 nan 0.000 0.533 254 V N 1.406 121.370 119.914 0.083 0.000 2.282 254 V HA -0.240 3.883 4.120 0.005 0.000 0.249 254 V C 2.776 178.914 176.094 0.072 0.000 1.057 254 V CA 2.393 64.733 62.300 0.066 0.000 1.032 254 V CB -1.177 30.671 31.823 0.042 0.000 0.645 254 V HN 0.999 nan 8.190 nan 0.000 0.447 255 N N -0.171 118.567 118.700 0.063 0.000 2.013 255 N HA -0.241 4.502 4.740 0.005 0.000 0.195 255 N C 1.630 177.193 175.510 0.088 0.000 1.051 255 N CA 1.833 54.918 53.050 0.057 0.000 0.851 255 N CB -0.150 38.359 38.487 0.037 0.000 1.044 255 N HN 0.448 nan 8.380 nan 0.000 0.422 256 D N 1.013 121.482 120.400 0.114 0.000 2.192 256 D HA -0.211 4.432 4.640 0.005 0.000 0.189 256 D C 2.056 178.515 176.300 0.265 0.000 1.007 256 D CA 1.038 55.151 54.000 0.189 0.000 0.859 256 D CB -0.475 40.468 40.800 0.240 0.000 0.936 256 D HN 0.345 nan 8.370 nan 0.000 0.447 257 I N 0.939 121.658 120.570 0.248 0.000 2.099 257 I HA -0.256 3.917 4.170 0.005 0.000 0.239 257 I C 2.465 178.634 176.117 0.085 0.000 1.066 257 I CA 1.277 62.659 61.300 0.136 0.000 1.324 257 I CB -1.411 36.625 38.000 0.061 0.000 1.037 257 I HN 0.176 nan 8.210 nan 0.000 0.401 258 Q N 0.570 120.413 119.800 0.071 0.000 2.173 258 Q HA -0.252 4.091 4.340 0.005 0.000 0.208 258 Q C 2.257 178.292 176.000 0.057 0.000 0.989 258 Q CA 1.768 57.601 55.803 0.050 0.000 0.872 258 Q CB -0.194 28.569 28.738 0.042 0.000 0.909 258 Q HN 0.536 nan 8.270 nan 0.000 0.420 259 K N 0.101 120.545 120.400 0.074 0.000 2.001 259 K HA -0.150 4.173 4.320 0.005 0.000 0.208 259 K C 2.065 178.720 176.600 0.091 0.000 1.048 259 K CA 0.888 57.218 56.287 0.071 0.000 0.932 259 K CB -0.245 32.297 32.500 0.070 0.000 0.715 259 K HN 0.063 nan 8.250 nan 0.000 0.437 260 L N 1.393 122.688 121.223 0.121 0.000 1.989 260 L HA -0.182 4.161 4.340 0.005 0.000 0.211 260 L C 2.110 179.033 176.870 0.089 0.000 1.071 260 L CA 1.589 56.503 54.840 0.124 0.000 0.749 260 L CB -0.666 41.472 42.059 0.132 0.000 0.890 260 L HN -0.064 nan 8.230 nan 0.000 0.431 261 V N 0.234 120.180 119.914 0.053 0.000 2.324 261 V HA -0.278 3.845 4.120 0.005 0.000 0.250 261 V C 2.636 178.763 176.094 0.054 0.000 1.060 261 V CA 1.858 64.178 62.300 0.034 0.000 1.042 261 V CB -1.629 30.202 31.823 0.013 0.000 0.650 261 V HN 0.667 nan 8.190 nan 0.000 0.450 262 G N -0.520 108.316 108.800 0.061 0.000 2.440 262 G HA2 -0.293 3.670 3.960 0.005 0.000 0.218 262 G HA3 -0.293 3.670 3.960 0.005 0.000 0.218 262 G C 1.680 176.640 174.900 0.101 0.000 1.154 262 G CA 1.160 46.299 45.100 0.065 0.000 0.767 262 G HN 0.477 nan 8.290 nan 0.000 0.552 263 K N -0.204 120.275 120.400 0.132 0.000 2.001 263 K HA 0.125 4.448 4.320 0.005 0.000 0.208 263 K C 2.550 179.291 176.600 0.235 0.000 1.048 263 K CA 0.731 57.157 56.287 0.232 0.000 0.932 263 K CB -0.364 32.333 32.500 0.329 0.000 0.715 263 K HN 0.233 nan 8.250 nan 0.000 0.437 264 L N 1.121 122.457 121.223 0.188 0.000 1.997 264 L HA -0.321 4.022 4.340 0.005 0.000 0.216 264 L C 2.331 179.207 176.870 0.010 0.000 1.074 264 L CA 1.685 56.587 54.840 0.105 0.000 0.763 264 L CB -0.712 41.386 42.059 0.064 0.000 0.890 264 L HN 0.323 nan 8.230 nan 0.000 0.434 265 N N -0.667 118.049 118.700 0.027 0.000 2.037 265 N HA -0.307 4.436 4.740 0.005 0.000 0.196 265 N C 1.661 177.146 175.510 -0.041 0.000 1.034 265 N CA 2.181 55.226 53.050 -0.009 0.000 0.861 265 N CB -0.392 38.109 38.487 0.024 0.000 1.039 265 N HN 0.406 nan 8.380 nan 0.000 0.427 266 W N 0.896 122.074 121.300 -0.203 0.000 2.378 266 W HA -0.013 4.651 4.660 0.006 0.000 0.313 266 W C 2.336 178.575 176.519 -0.466 0.000 1.197 266 W CA 2.080 59.261 57.345 -0.273 0.000 1.304 266 W CB -0.718 28.619 29.460 -0.205 0.000 1.148 266 W HN 0.170 nan 8.180 nan 0.000 0.494 267 A N 0.536 123.159 122.820 -0.328 0.000 1.986 267 A HA -0.310 4.013 4.320 0.005 0.000 0.220 267 A C 2.058 179.303 177.584 -0.565 0.000 1.171 267 A CA 2.755 54.309 52.037 -0.805 0.000 0.640 267 A CB -1.650 16.781 19.000 -0.949 0.000 0.811 267 A HN 0.497 nan 8.150 nan 0.000 0.451 268 S N -0.248 115.222 115.700 -0.383 0.000 2.440 268 S HA -0.292 4.181 4.470 0.005 0.000 0.240 268 S C 1.690 176.037 174.600 -0.422 0.000 1.014 268 S CA 1.532 59.560 58.200 -0.287 0.000 0.980 268 S CB -0.658 62.410 63.200 -0.219 0.000 0.775 268 S HN 0.733 nan 8.310 nan 0.000 0.499 269 Q N 0.259 119.637 119.800 -0.703 0.000 2.364 269 Q HA 0.115 4.458 4.340 0.005 0.000 0.209 269 Q C 1.799 177.300 176.000 -0.832 0.000 0.977 269 Q CA 1.332 56.592 55.803 -0.905 0.000 0.885 269 Q CB -0.331 27.477 28.738 -1.551 0.000 0.941 269 Q HN 0.687 nan 8.270 nan 0.000 0.464 270 I N -1.647 118.520 120.570 -0.672 0.000 2.726 270 I HA -0.055 4.118 4.170 0.005 0.000 0.243 270 I C -0.003 175.822 176.117 -0.486 0.000 1.082 270 I CA 0.210 61.198 61.300 -0.521 0.000 1.447 270 I CB 0.382 38.132 38.000 -0.416 0.000 1.250 270 I HN 0.002 nan 8.210 nan 0.000 0.453 271 Y N 1.418 121.577 120.300 -0.236 0.000 2.385 271 Y HA 0.290 4.843 4.550 0.005 0.000 0.341 271 Y C -2.011 173.776 175.900 -0.189 0.000 0.965 271 Y CA -2.191 55.806 58.100 -0.172 0.000 1.180 271 Y CB 0.376 38.770 38.460 -0.109 0.000 1.139 271 Y HN -0.030 nan 8.280 nan 0.000 0.502 272 P HA 0.021 nan 4.420 nan 0.000 0.245 272 P C 1.286 178.552 177.300 -0.056 0.000 1.212 272 P CA 0.624 63.666 63.100 -0.096 0.000 0.774 272 P CB 0.506 32.135 31.700 -0.117 0.000 0.999 273 G N -0.524 108.266 108.800 -0.017 0.000 2.880 273 G HA2 0.045 4.008 3.960 0.005 0.000 0.209 273 G HA3 0.045 4.008 3.960 0.005 0.000 0.209 273 G C 0.530 175.414 174.900 -0.027 0.000 1.157 273 G CA -0.148 44.940 45.100 -0.020 0.000 0.779 273 G HN 0.216 nan 8.290 nan 0.000 0.539 274 I N 0.829 121.383 120.570 -0.027 0.000 2.618 274 I HA 0.175 4.347 4.170 0.005 0.000 0.284 274 I C 0.071 176.159 176.117 -0.048 0.000 1.146 274 I CA 0.462 61.738 61.300 -0.040 0.000 1.425 274 I CB 0.913 38.889 38.000 -0.041 0.000 1.383 274 I HN -0.103 nan 8.210 nan 0.000 0.562 275 K N 4.347 124.720 120.400 -0.045 0.000 2.427 275 K HA 0.450 4.773 4.320 0.005 0.000 0.252 275 K C -0.165 176.407 176.600 -0.046 0.000 0.931 275 K CA -0.543 55.716 56.287 -0.046 0.000 0.793 275 K CB 2.863 35.337 32.500 -0.043 0.000 1.211 275 K HN 0.311 nan 8.250 nan 0.000 0.426 276 V N 3.332 123.219 119.914 -0.044 0.000 3.432 276 V HA 0.075 4.198 4.120 0.005 0.000 0.298 276 V C 1.460 177.528 176.094 -0.044 0.000 1.464 276 V CA 0.343 62.617 62.300 -0.043 0.000 1.046 276 V CB -0.008 31.795 31.823 -0.033 0.000 0.887 276 V HN 0.673 nan 8.190 nan 0.000 0.441 277 R N -0.155 120.320 120.500 -0.041 0.000 2.096 277 R HA -0.196 4.147 4.340 0.005 0.000 0.240 277 R C 2.236 178.511 176.300 -0.041 0.000 1.139 277 R CA 1.940 58.018 56.100 -0.038 0.000 0.952 277 R CB -0.177 30.102 30.300 -0.034 0.000 0.854 277 R HN 0.417 nan 8.270 nan 0.000 0.436 278 Q N 0.456 120.228 119.800 -0.048 0.000 2.135 278 Q HA -0.141 4.202 4.340 0.005 0.000 0.204 278 Q C 2.216 178.178 176.000 -0.064 0.000 0.981 278 Q CA 1.396 57.167 55.803 -0.053 0.000 0.856 278 Q CB -0.191 28.512 28.738 -0.058 0.000 0.902 278 Q HN 0.411 nan 8.270 nan 0.000 0.425 279 L N -0.992 120.186 121.223 -0.074 0.000 2.072 279 L HA -0.128 4.215 4.340 0.005 0.000 0.205 279 L C 2.543 179.377 176.870 -0.060 0.000 1.079 279 L CA 0.611 55.398 54.840 -0.089 0.000 0.752 279 L CB -0.419 41.575 42.059 -0.107 0.000 0.906 279 L HN 0.181 nan 8.230 nan 0.000 0.436 280 C N -0.013 119.260 119.300 -0.044 0.000 2.419 280 C HA -0.135 4.327 4.460 0.005 0.000 0.283 280 C C 2.788 177.763 174.990 -0.025 0.000 1.373 280 C CA 0.748 59.749 59.018 -0.029 0.000 1.781 280 C CB -0.751 26.974 27.740 -0.025 0.000 1.886 280 C HN 0.388 nan 8.230 nan 0.000 0.520 281 K N 0.430 120.812 120.400 -0.031 0.000 2.057 281 K HA -0.045 4.278 4.320 0.005 0.000 0.206 281 K C 1.773 178.360 176.600 -0.022 0.000 1.050 281 K CA 1.104 57.376 56.287 -0.025 0.000 0.935 281 K CB -0.208 32.276 32.500 -0.028 0.000 0.715 281 K HN 0.501 nan 8.250 nan 0.000 0.439 282 L N 0.558 121.764 121.223 -0.029 0.000 2.191 282 L HA -0.164 4.179 4.340 0.005 0.000 0.212 282 L C 1.604 178.468 176.870 -0.010 0.000 1.103 282 L CA 0.459 55.286 54.840 -0.022 0.000 0.769 282 L CB -0.325 41.714 42.059 -0.034 0.000 0.908 282 L HN 0.112 nan 8.230 nan 0.000 0.438 283 L N 0.594 121.810 121.223 -0.011 0.000 2.645 283 L HA 0.036 4.379 4.340 0.005 0.000 0.235 283 L C 1.199 178.068 176.870 -0.001 0.000 1.150 283 L CA 0.682 55.521 54.840 -0.002 0.000 0.911 283 L CB -0.983 41.075 42.059 -0.001 0.000 1.077 283 L HN 0.261 nan 8.230 nan 0.000 0.438 284 R N -0.682 119.816 120.500 -0.004 0.000 2.297 284 R HA 0.647 4.990 4.340 0.005 0.000 0.308 284 R C -0.130 176.169 176.300 -0.000 0.000 1.029 284 R CA -0.004 56.094 56.100 -0.003 0.000 0.929 284 R CB 0.881 31.177 30.300 -0.006 0.000 1.046 284 R HN 0.059 nan 8.270 nan 0.000 0.461 285 G N 1.493 110.293 108.800 0.001 0.000 2.841 285 G HA2 -0.145 3.818 3.960 0.005 0.000 0.684 285 G HA3 -0.145 3.818 3.960 0.005 0.000 0.684 285 G C -0.273 174.630 174.900 0.005 0.000 1.273 285 G CA -0.451 44.650 45.100 0.003 0.000 0.811 285 G HN 0.818 nan 8.290 nan 0.000 0.631 286 T N -0.164 114.392 114.554 0.005 0.000 3.842 286 T HA 0.491 4.844 4.350 0.005 0.000 0.267 286 T C 0.678 175.383 174.700 0.007 0.000 1.173 286 T CA 0.021 62.125 62.100 0.006 0.000 1.142 286 T CB -0.212 68.659 68.868 0.005 0.000 1.191 286 T HN 0.720 nan 8.240 nan 0.000 0.895 287 K N 1.423 121.829 120.400 0.009 0.000 2.132 287 K HA 0.748 5.071 4.320 0.005 0.000 0.241 287 K C 0.133 176.741 176.600 0.013 0.000 1.000 287 K CA -1.105 55.188 56.287 0.011 0.000 0.911 287 K CB 1.033 33.541 32.500 0.014 0.000 1.093 287 K HN 0.381 nan 8.250 nan 0.000 0.460 288 A N 1.186 124.013 122.820 0.013 0.000 2.371 288 A HA 0.147 4.470 4.320 0.005 0.000 0.257 288 A C 1.063 178.657 177.584 0.016 0.000 1.089 288 A CA -0.559 51.485 52.037 0.012 0.000 0.794 288 A CB 0.063 19.069 19.000 0.010 0.000 1.029 288 A HN 0.622 nan 8.150 nan 0.000 0.488 289 L N 2.105 123.337 121.223 0.016 0.000 2.079 289 L HA -0.155 4.188 4.340 0.005 0.000 0.210 289 L C 2.868 179.751 176.870 0.021 0.000 1.081 289 L CA 2.837 57.689 54.840 0.020 0.000 0.752 289 L CB -1.373 40.696 42.059 0.016 0.000 0.896 289 L HN 0.942 nan 8.230 nan 0.000 0.433 290 T N -3.273 111.289 114.554 0.014 0.000 3.085 290 T HA -0.073 4.280 4.350 0.005 0.000 0.263 290 T C 0.874 175.583 174.700 0.016 0.000 1.127 290 T CA -0.062 62.045 62.100 0.011 0.000 1.103 290 T CB -0.438 68.432 68.868 0.005 0.000 0.921 290 T HN 0.287 nan 8.240 nan 0.000 0.510 291 E N 1.778 121.989 120.200 0.020 0.000 2.465 291 E HA 0.195 4.547 4.350 0.005 0.000 0.260 291 E C -0.541 176.080 176.600 0.035 0.000 0.980 291 E CA -0.271 56.143 56.400 0.023 0.000 0.927 291 E CB 0.484 30.198 29.700 0.022 0.000 0.934 291 E HN 0.204 nan 8.360 nan 0.000 0.459 292 V N 6.098 126.033 119.914 0.035 0.000 2.607 292 V HA 0.331 4.454 4.120 0.005 0.000 0.289 292 V C 0.460 176.591 176.094 0.061 0.000 1.053 292 V CA -0.355 61.976 62.300 0.052 0.000 0.996 292 V CB 0.810 32.657 31.823 0.040 0.000 0.995 292 V HN 0.629 nan 8.190 nan 0.000 0.476 293 I N 5.735 126.360 120.570 0.092 0.000 2.533 293 I HA 0.423 4.596 4.170 0.005 0.000 0.290 293 I C -2.484 173.692 176.117 0.097 0.000 1.056 293 I CA -1.788 59.559 61.300 0.078 0.000 1.057 293 I CB 3.006 41.044 38.000 0.064 0.000 1.240 293 I HN 0.484 nan 8.210 nan 0.000 0.423 294 P HA 0.327 nan 4.420 nan 0.000 0.288 294 P C -1.040 176.273 177.300 0.021 0.000 1.267 294 P CA -0.593 62.544 63.100 0.062 0.000 0.815 294 P CB 1.558 33.283 31.700 0.043 0.000 0.989 295 L N 2.749 123.972 121.223 0.000 0.000 2.349 295 L HA 0.245 4.588 4.340 0.005 0.000 0.275 295 L C 1.341 178.186 176.870 -0.042 0.000 1.115 295 L CA 0.471 55.274 54.840 -0.062 0.000 0.820 295 L CB 0.259 42.239 42.059 -0.132 0.000 1.135 295 L HN 0.466 nan 8.230 nan 0.000 0.445 296 T N -1.054 113.470 114.554 -0.050 0.000 2.898 296 T HA 0.105 4.458 4.350 0.005 0.000 0.301 296 T C 0.991 175.666 174.700 -0.042 0.000 1.049 296 T CA -0.600 61.478 62.100 -0.037 0.000 1.095 296 T CB 0.830 69.677 68.868 -0.036 0.000 0.976 296 T HN 0.603 nan 8.240 nan 0.000 0.539 297 E N 0.590 120.772 120.200 -0.029 0.000 2.209 297 E HA -0.155 4.198 4.350 0.005 0.000 0.196 297 E C 1.711 178.289 176.600 -0.036 0.000 0.993 297 E CA 1.332 57.715 56.400 -0.028 0.000 0.819 297 E CB -0.186 29.503 29.700 -0.018 0.000 0.745 297 E HN 0.777 nan 8.360 nan 0.000 0.477 298 E N -0.262 119.915 120.200 -0.038 0.000 2.046 298 E HA -0.040 4.313 4.350 0.005 0.000 0.190 298 E C 1.904 178.471 176.600 -0.056 0.000 0.982 298 E CA 1.250 57.625 56.400 -0.041 0.000 0.800 298 E CB -0.482 29.197 29.700 -0.036 0.000 0.756 298 E HN 0.347 nan 8.360 nan 0.000 0.449 299 A N 1.348 124.126 122.820 -0.070 0.000 1.898 299 A HA -0.206 4.117 4.320 0.005 0.000 0.216 299 A C 1.999 179.513 177.584 -0.117 0.000 1.181 299 A CA 1.368 53.345 52.037 -0.101 0.000 0.620 299 A CB -0.405 18.522 19.000 -0.122 0.000 0.819 299 A HN 0.099 nan 8.150 nan 0.000 0.442 300 E N -0.467 119.672 120.200 -0.102 0.000 2.070 300 E HA -0.242 4.111 4.350 0.005 0.000 0.197 300 E C 2.015 178.572 176.600 -0.072 0.000 1.004 300 E CA 1.610 57.955 56.400 -0.092 0.000 0.805 300 E CB -0.504 29.162 29.700 -0.055 0.000 0.744 300 E HN 0.554 nan 8.360 nan 0.000 0.451 301 L N 1.594 122.783 121.223 -0.056 0.000 1.976 301 L HA -0.167 4.176 4.340 0.005 0.000 0.209 301 L C 2.367 179.206 176.870 -0.051 0.000 1.071 301 L CA 2.106 56.920 54.840 -0.044 0.000 0.746 301 L CB -0.649 41.389 42.059 -0.035 0.000 0.890 301 L HN 0.086 nan 8.230 nan 0.000 0.432 302 E N -0.487 119.678 120.200 -0.059 0.000 2.136 302 E HA -0.303 4.050 4.350 0.005 0.000 0.202 302 E C 2.282 178.841 176.600 -0.068 0.000 1.019 302 E CA 2.090 58.453 56.400 -0.061 0.000 0.819 302 E CB -0.318 29.342 29.700 -0.068 0.000 0.739 302 E HN 0.634 nan 8.360 nan 0.000 0.458 303 L N -0.033 121.137 121.223 -0.089 0.000 2.005 303 L HA -0.138 4.204 4.340 0.005 0.000 0.207 303 L C 2.534 179.367 176.870 -0.062 0.000 1.072 303 L CA 1.346 56.128 54.840 -0.097 0.000 0.744 303 L CB -0.371 41.594 42.059 -0.156 0.000 0.895 303 L HN 0.205 nan 8.230 nan 0.000 0.433 304 A N -0.482 122.307 122.820 -0.051 0.000 1.940 304 A HA -0.315 4.008 4.320 0.005 0.000 0.219 304 A C 2.128 179.694 177.584 -0.030 0.000 1.176 304 A CA 2.113 54.132 52.037 -0.030 0.000 0.631 304 A CB -0.616 18.370 19.000 -0.023 0.000 0.814 304 A HN 0.616 nan 8.150 nan 0.000 0.446 305 E N -0.364 119.815 120.200 -0.035 0.000 2.152 305 E HA -0.173 4.180 4.350 0.005 0.000 0.192 305 E C 1.658 178.233 176.600 -0.042 0.000 0.983 305 E CA 1.188 57.569 56.400 -0.033 0.000 0.818 305 E CB -0.066 29.614 29.700 -0.033 0.000 0.758 305 E HN 0.575 nan 8.360 nan 0.000 0.467 306 N N 0.521 119.193 118.700 -0.047 0.000 2.173 306 N HA -0.060 4.683 4.740 0.005 0.000 0.184 306 N C 1.571 177.043 175.510 -0.064 0.000 1.025 306 N CA 0.904 53.920 53.050 -0.055 0.000 0.852 306 N CB -0.170 38.292 38.487 -0.042 0.000 0.998 306 N HN 0.126 nan 8.380 nan 0.000 0.427 307 R N 0.877 121.351 120.500 -0.044 0.000 2.139 307 R HA -0.097 4.245 4.340 0.005 0.000 0.243 307 R C 1.671 177.940 176.300 -0.050 0.000 1.145 307 R CA 0.960 57.037 56.100 -0.038 0.000 0.976 307 R CB -0.078 30.212 30.300 -0.016 0.000 0.866 307 R HN 0.312 nan 8.270 nan 0.000 0.449 308 E N 0.829 121.002 120.200 -0.045 0.000 2.015 308 E HA -0.147 4.206 4.350 0.005 0.000 0.191 308 E C 2.116 178.680 176.600 -0.060 0.000 0.991 308 E CA 1.137 57.516 56.400 -0.036 0.000 0.802 308 E CB -0.200 29.488 29.700 -0.020 0.000 0.759 308 E HN 0.326 nan 8.360 nan 0.000 0.447 309 I N 1.293 121.809 120.570 -0.091 0.000 2.236 309 I HA -0.299 3.874 4.170 0.005 0.000 0.249 309 I C 2.367 178.291 176.117 -0.322 0.000 1.102 309 I CA 1.026 62.240 61.300 -0.143 0.000 1.365 309 I CB -0.311 37.599 38.000 -0.150 0.000 1.051 309 I HN 0.058 nan 8.210 nan 0.000 0.420 310 L N 0.249 121.260 121.223 -0.353 0.000 2.465 310 L HA -0.111 4.232 4.340 0.005 0.000 0.224 310 L C 2.179 178.960 176.870 -0.147 0.000 1.145 310 L CA 0.741 55.342 54.840 -0.399 0.000 0.834 310 L CB -0.509 41.417 42.059 -0.221 0.000 0.944 310 L HN 0.200 nan 8.230 nan 0.000 0.451 311 K N 0.348 120.705 120.400 -0.072 0.000 2.442 311 K HA -0.037 4.286 4.320 0.005 0.000 0.198 311 K C -0.048 176.587 176.600 0.059 0.000 1.044 311 K CA 0.759 57.046 56.287 0.001 0.000 0.948 311 K CB 0.160 32.666 32.500 0.010 0.000 0.762 311 K HN 0.411 nan 8.250 nan 0.000 0.472 312 E N -0.287 119.973 120.200 0.100 0.000 2.390 312 E HA 0.214 4.567 4.350 0.005 0.000 0.277 312 E C -2.738 174.064 176.600 0.337 0.000 0.939 312 E CA -2.222 54.295 56.400 0.194 0.000 0.769 312 E CB 2.200 32.020 29.700 0.200 0.000 1.251 312 E HN -0.120 nan 8.360 nan 0.000 0.450 313 P HA -0.064 nan 4.420 nan 0.000 0.267 313 P C -0.008 177.407 177.300 0.193 0.000 1.200 313 P CA -0.131 63.136 63.100 0.278 0.000 0.772 313 P CB 0.610 32.434 31.700 0.207 0.000 0.855 314 V N 4.352 124.226 119.914 -0.067 0.000 2.673 314 V HA -0.047 4.075 4.120 0.005 0.000 0.303 314 V C 0.678 176.781 176.094 0.015 0.000 1.046 314 V CA 0.215 62.365 62.300 -0.249 0.000 1.126 314 V CB -0.767 30.777 31.823 -0.465 0.000 0.934 314 V HN 0.503 nan 8.190 nan 0.000 0.487 315 H N 4.707 123.756 119.070 -0.034 0.000 2.671 315 H HA 0.458 5.017 4.556 0.005 0.000 0.372 315 H C 1.342 176.644 175.328 -0.043 0.000 1.227 315 H CA -0.134 55.911 56.048 -0.005 0.000 1.426 315 H CB 0.745 30.514 29.762 0.011 0.000 1.480 315 H HN 1.073 nan 8.280 nan 0.000 0.611 316 G N 0.258 109.125 108.800 0.111 0.000 2.176 316 G HA2 -0.302 3.661 3.960 0.005 0.000 0.253 316 G HA3 -0.302 3.661 3.960 0.005 0.000 0.253 316 G C 0.213 175.020 174.900 -0.156 0.000 0.979 316 G CA 0.273 45.361 45.100 -0.019 0.000 0.641 316 G HN 0.713 nan 8.290 nan 0.000 0.530 317 V N -0.309 119.574 119.914 -0.052 0.000 2.368 317 V HA 0.763 4.886 4.120 0.005 0.000 0.266 317 V C -0.081 176.057 176.094 0.072 0.000 1.045 317 V CA -0.934 61.324 62.300 -0.070 0.000 0.899 317 V CB -0.109 31.722 31.823 0.013 0.000 1.006 317 V HN 0.899 nan 8.190 nan 0.000 0.470 318 Y N 2.853 123.209 120.300 0.094 0.000 2.361 318 Y HA 0.647 5.200 4.550 0.005 0.000 0.337 318 Y C -0.321 175.666 175.900 0.145 0.000 0.965 318 Y CA -1.869 56.308 58.100 0.128 0.000 1.091 318 Y CB 1.014 39.529 38.460 0.093 0.000 1.182 318 Y HN 0.701 nan 8.280 nan 0.000 0.450 319 Y N 3.595 124.073 120.300 0.295 0.000 2.811 319 Y HA -0.004 4.549 4.550 0.005 0.000 0.334 319 Y C -0.168 175.822 175.900 0.151 0.000 1.247 319 Y CA 0.581 58.781 58.100 0.166 0.000 1.526 319 Y CB 0.587 39.193 38.460 0.243 0.000 1.284 319 Y HN 0.800 nan 8.280 nan 0.000 0.586 320 D N 8.074 128.115 120.400 -0.598 0.000 2.462 320 D HA 0.266 4.909 4.640 0.005 0.000 0.245 320 D C -2.214 173.518 176.300 -0.947 0.000 1.122 320 D CA -2.398 51.297 54.000 -0.508 0.000 0.864 320 D CB 1.947 42.620 40.800 -0.212 0.000 1.098 320 D HN 0.317 nan 8.370 nan 0.000 0.541 321 P HA -0.130 nan 4.420 nan 0.000 0.219 321 P C 1.154 178.299 177.300 -0.259 0.000 1.146 321 P CA 0.995 63.806 63.100 -0.482 0.000 0.808 321 P CB 0.222 31.875 31.700 -0.078 0.000 0.779 322 S N -2.623 112.944 115.700 -0.222 0.000 2.603 322 S HA 0.090 4.563 4.470 0.005 0.000 0.220 322 S C 0.714 175.230 174.600 -0.141 0.000 0.967 322 S CA 0.120 58.238 58.200 -0.136 0.000 0.920 322 S CB -0.509 62.631 63.200 -0.100 0.000 0.773 322 S HN 0.055 nan 8.310 nan 0.000 0.529 323 K N 1.302 121.580 120.400 -0.203 0.000 2.328 323 K HA 0.377 4.700 4.320 0.005 0.000 0.246 323 K C -1.278 175.215 176.600 -0.179 0.000 0.955 323 K CA -0.830 55.355 56.287 -0.170 0.000 0.817 323 K CB 0.986 33.388 32.500 -0.164 0.000 1.208 323 K HN 0.140 nan 8.250 nan 0.000 0.432 324 D N 1.670 121.983 120.400 -0.146 0.000 2.414 324 D HA 0.045 4.688 4.640 0.005 0.000 0.242 324 D C -0.284 175.888 176.300 -0.212 0.000 1.129 324 D CA -0.080 53.828 54.000 -0.153 0.000 0.885 324 D CB 0.841 41.560 40.800 -0.134 0.000 1.198 324 D HN 0.042 nan 8.370 nan 0.000 0.437 325 L N 2.985 124.067 121.223 -0.236 0.000 2.305 325 L HA 0.345 4.688 4.340 0.005 0.000 0.281 325 L C -0.120 176.506 176.870 -0.406 0.000 1.085 325 L CA -0.129 54.503 54.840 -0.346 0.000 0.813 325 L CB 0.796 42.637 42.059 -0.364 0.000 1.157 325 L HN 0.261 nan 8.230 nan 0.000 0.436 326 I N 3.677 123.902 120.570 -0.575 0.000 2.474 326 I HA 0.611 4.784 4.170 0.005 0.000 0.294 326 I C -0.291 175.354 176.117 -0.786 0.000 1.005 326 I CA -0.682 60.190 61.300 -0.713 0.000 1.113 326 I CB 1.898 39.321 38.000 -0.962 0.000 1.289 326 I HN 0.674 nan 8.210 nan 0.000 0.436 327 A N 5.838 128.245 122.820 -0.689 0.000 2.311 327 A HA 0.555 4.878 4.320 0.005 0.000 0.306 327 A C -0.668 176.653 177.584 -0.438 0.000 1.189 327 A CA -0.507 51.123 52.037 -0.678 0.000 0.791 327 A CB 0.810 19.055 19.000 -1.257 0.000 1.172 327 A HN 0.729 nan 8.150 nan 0.000 0.481 328 E N 2.026 122.125 120.200 -0.169 0.000 2.166 328 E HA 0.582 4.935 4.350 0.005 0.000 0.275 328 E C -1.142 175.499 176.600 0.068 0.000 0.941 328 E CA -0.369 56.032 56.400 0.002 0.000 0.784 328 E CB 1.593 31.377 29.700 0.140 0.000 1.115 328 E HN 0.653 nan 8.360 nan 0.000 0.399 329 I N 2.926 123.567 120.570 0.119 0.000 2.465 329 I HA 0.226 4.399 4.170 0.005 0.000 0.291 329 I C -0.784 175.481 176.117 0.247 0.000 1.014 329 I CA -0.858 60.573 61.300 0.219 0.000 1.093 329 I CB 1.890 40.036 38.000 0.243 0.000 1.267 329 I HN 0.325 nan 8.210 nan 0.000 0.431 330 Q N 4.801 124.765 119.800 0.274 0.000 2.337 330 Q HA 0.403 4.745 4.340 0.005 0.000 0.266 330 Q C -0.678 175.444 176.000 0.203 0.000 1.023 330 Q CA -0.776 55.152 55.803 0.208 0.000 0.829 330 Q CB 2.473 31.302 28.738 0.152 0.000 1.306 330 Q HN 0.372 nan 8.270 nan 0.000 0.449 331 K N 1.652 122.066 120.400 0.024 0.000 2.234 331 K HA 0.142 4.465 4.320 0.005 0.000 0.282 331 K C -0.056 176.340 176.600 -0.340 0.000 1.039 331 K CA -0.119 55.891 56.287 -0.461 0.000 0.928 331 K CB 0.738 32.883 32.500 -0.591 0.000 1.039 331 K HN 0.537 nan 8.250 nan 0.000 0.470 332 Q N 2.269 121.808 119.800 -0.436 0.000 2.281 332 Q HA 0.157 4.500 4.340 0.005 0.000 0.215 332 Q C 0.459 176.304 176.000 -0.257 0.000 0.867 332 Q CA 0.512 56.172 55.803 -0.239 0.000 0.940 332 Q CB 1.110 29.770 28.738 -0.130 0.000 1.111 332 Q HN 1.038 nan 8.270 nan 0.000 0.513 333 G N 1.436 110.004 108.800 -0.387 0.000 2.828 333 G HA2 -0.294 3.669 3.960 0.005 0.000 0.463 333 G HA3 -0.294 3.669 3.960 0.005 0.000 0.463 333 G C -0.155 174.633 174.900 -0.186 0.000 1.394 333 G CA -0.037 44.908 45.100 -0.257 0.000 0.862 333 G HN 0.159 nan 8.290 nan 0.000 0.540 334 Q N -1.727 118.007 119.800 -0.109 0.000 2.393 334 Q HA -0.135 4.208 4.340 0.005 0.000 0.235 334 Q C 2.336 178.311 176.000 -0.042 0.000 0.823 334 Q CA 3.485 59.251 55.803 -0.061 0.000 1.284 334 Q CB -1.571 27.134 28.738 -0.056 0.000 1.669 334 Q HN 2.857 nan 8.270 nan 0.000 0.597 335 G N -2.198 106.570 108.800 -0.054 0.000 2.175 335 G HA2 -0.312 3.651 3.960 0.005 0.000 0.244 335 G HA3 -0.312 3.651 3.960 0.005 0.000 0.244 335 G C -0.059 174.878 174.900 0.062 0.000 0.982 335 G CA 0.253 45.383 45.100 0.051 0.000 0.641 335 G HN 0.312 nan 8.290 nan 0.000 0.527 336 Q N -0.806 118.930 119.800 -0.107 0.000 2.230 336 Q HA 0.716 5.059 4.340 0.005 0.000 0.248 336 Q C -0.553 175.285 176.000 -0.269 0.000 0.915 336 Q CA -0.020 55.760 55.803 -0.039 0.000 0.900 336 Q CB 0.825 29.544 28.738 -0.031 0.000 1.229 336 Q HN 0.441 nan 8.270 nan 0.000 0.439 337 W N -0.221 121.164 121.300 0.142 0.000 3.127 337 W HA 0.585 5.248 4.660 0.005 0.000 0.330 337 W C -0.723 175.930 176.519 0.223 0.000 1.187 337 W CA -0.756 56.710 57.345 0.201 0.000 1.198 337 W CB 1.288 30.926 29.460 0.298 0.000 1.408 337 W HN 0.583 nan 8.180 nan 0.000 0.529 338 T N -0.602 114.193 114.554 0.402 0.000 2.907 338 T HA 0.851 5.204 4.350 0.005 0.000 0.292 338 T C -1.228 173.629 174.700 0.261 0.000 1.043 338 T CA -0.706 61.543 62.100 0.249 0.000 1.003 338 T CB 2.072 71.016 68.868 0.127 0.000 1.084 338 T HN 0.575 nan 8.240 nan 0.000 0.483 339 Y N -0.684 119.622 120.300 0.010 0.000 2.655 339 Y HA 0.832 5.385 4.550 0.005 0.000 0.336 339 Y C -1.720 174.090 175.900 -0.149 0.000 1.154 339 Y CA -1.471 56.596 58.100 -0.055 0.000 1.055 339 Y CB 1.440 39.885 38.460 -0.026 0.000 1.295 339 Y HN 0.660 nan 8.280 nan 0.000 0.465 340 Q N 1.605 121.389 119.800 -0.026 0.000 2.281 340 Q HA 0.541 4.884 4.340 0.005 0.000 0.263 340 Q C -1.960 174.095 176.000 0.090 0.000 0.989 340 Q CA -0.409 55.370 55.803 -0.041 0.000 0.852 340 Q CB 2.750 31.435 28.738 -0.089 0.000 1.337 340 Q HN 0.673 nan 8.270 nan 0.000 0.418 341 I N 3.542 124.159 120.570 0.079 0.000 2.392 341 I HA 0.617 4.790 4.170 0.005 0.000 0.295 341 I C -0.725 175.389 176.117 -0.004 0.000 0.985 341 I CA -0.579 60.673 61.300 -0.080 0.000 1.221 341 I CB 0.599 38.564 38.000 -0.059 0.000 1.366 341 I HN 0.618 nan 8.210 nan 0.000 0.467 342 Y N 2.721 122.915 120.300 -0.176 0.000 2.750 342 Y HA 0.547 5.100 4.550 0.005 0.000 0.335 342 Y C -0.294 175.497 175.900 -0.182 0.000 1.252 342 Y CA -0.900 57.110 58.100 -0.150 0.000 1.064 342 Y CB 0.896 39.287 38.460 -0.114 0.000 1.321 342 Y HN 0.493 nan 8.280 nan 0.000 0.451 343 Q N -0.300 119.544 119.800 0.073 0.000 2.288 343 Q HA 0.323 4.666 4.340 0.005 0.000 0.256 343 Q C -0.918 175.146 176.000 0.107 0.000 0.835 343 Q CA 0.158 55.940 55.803 -0.035 0.000 0.958 343 Q CB 1.606 30.283 28.738 -0.101 0.000 1.125 343 Q HN 0.719 nan 8.270 nan 0.000 0.513 344 E N 2.134 122.446 120.200 0.187 0.000 2.260 344 E HA 0.242 4.595 4.350 0.005 0.000 0.266 344 E C -2.681 173.882 176.600 -0.061 0.000 0.887 344 E CA -2.266 54.176 56.400 0.071 0.000 0.777 344 E CB 2.157 31.851 29.700 -0.010 0.000 1.205 344 E HN -0.062 nan 8.360 nan 0.000 0.414 345 P HA -0.153 nan 4.420 nan 0.000 0.259 345 P C -0.104 176.892 177.300 -0.507 0.000 1.155 345 P CA 1.070 63.733 63.100 -0.728 0.000 0.759 345 P CB 0.044 31.393 31.700 -0.584 0.000 0.753 346 F N -0.063 119.638 119.950 -0.415 0.000 2.398 346 F HA -0.204 4.326 4.527 0.005 0.000 0.484 346 F C 0.871 176.543 175.800 -0.212 0.000 0.537 346 F CA 0.845 58.670 58.000 -0.291 0.000 1.491 346 F CB -1.340 37.462 39.000 -0.329 0.000 2.162 346 F HN 0.305 nan 8.300 nan 0.000 0.263 347 K N 1.744 122.117 120.400 -0.044 0.000 2.457 347 K HA 0.239 4.561 4.320 0.005 0.000 0.226 347 K C -0.320 176.304 176.600 0.039 0.000 1.114 347 K CA -0.428 55.846 56.287 -0.022 0.000 1.089 347 K CB 0.198 32.670 32.500 -0.047 0.000 1.739 347 K HN 0.045 nan 8.250 nan 0.000 0.473 348 N N 1.762 120.505 118.700 0.071 0.000 2.492 348 N HA 0.029 4.772 4.740 0.005 0.000 0.262 348 N C 0.951 176.549 175.510 0.146 0.000 1.202 348 N CA 0.151 53.286 53.050 0.141 0.000 0.926 348 N CB 0.989 39.568 38.487 0.153 0.000 1.078 348 N HN 0.282 nan 8.380 nan 0.000 0.454 349 L N 0.906 122.225 121.223 0.160 0.000 2.202 349 L HA 0.126 4.469 4.340 0.005 0.000 0.205 349 L C 1.043 178.079 176.870 0.277 0.000 1.083 349 L CA 0.921 55.895 54.840 0.223 0.000 0.790 349 L CB 0.058 42.231 42.059 0.191 0.000 0.942 349 L HN 0.482 nan 8.230 nan 0.000 0.452 350 K N -0.651 119.892 120.400 0.239 0.000 2.532 350 K HA 0.437 4.760 4.320 0.005 0.000 0.265 350 K C -1.261 175.391 176.600 0.086 0.000 0.948 350 K CA -0.439 55.973 56.287 0.209 0.000 0.842 350 K CB 2.256 34.940 32.500 0.306 0.000 1.392 350 K HN -0.023 nan 8.250 nan 0.000 0.436 351 T N -1.257 113.279 114.554 -0.030 0.000 2.843 351 T HA 0.877 5.230 4.350 0.005 0.000 0.302 351 T C -0.345 174.042 174.700 -0.521 0.000 1.232 351 T CA -0.412 61.515 62.100 -0.289 0.000 1.009 351 T CB 1.929 70.724 68.868 -0.121 0.000 1.254 351 T HN 0.824 nan 8.240 nan 0.000 0.504 352 G N 0.182 108.412 108.800 -0.951 0.000 2.356 352 G HA2 0.530 4.493 3.960 0.005 0.000 0.294 352 G HA3 0.530 4.493 3.960 0.005 0.000 0.294 352 G C -2.108 172.534 174.900 -0.431 0.000 1.423 352 G CA -0.956 43.721 45.100 -0.706 0.000 0.806 352 G HN 0.821 nan 8.290 nan 0.000 0.527 353 K N -1.071 119.345 120.400 0.026 0.000 2.281 353 K HA 0.751 5.074 4.320 0.005 0.000 0.242 353 K C -1.866 174.984 176.600 0.417 0.000 0.971 353 K CA -0.987 55.425 56.287 0.209 0.000 0.834 353 K CB 2.023 34.600 32.500 0.128 0.000 1.181 353 K HN 0.648 nan 8.250 nan 0.000 0.435 354 Y N 1.112 121.589 120.300 0.294 0.000 2.396 354 Y HA 0.581 5.134 4.550 0.005 0.000 0.332 354 Y C -1.813 174.245 175.900 0.263 0.000 1.034 354 Y CA -0.721 57.530 58.100 0.252 0.000 1.057 354 Y CB 1.720 40.307 38.460 0.212 0.000 1.220 354 Y HN 0.639 nan 8.280 nan 0.000 0.440 355 A N 6.780 129.334 122.820 -0.444 0.000 2.317 355 A HA 0.635 4.958 4.320 0.005 0.000 0.327 355 A C -0.560 176.584 177.584 -0.732 0.000 1.178 355 A CA -0.995 50.818 52.037 -0.373 0.000 0.817 355 A CB 0.513 19.425 19.000 -0.147 0.000 1.189 355 A HN 0.941 nan 8.150 nan 0.000 0.489 356 R N 2.143 122.423 120.500 -0.368 0.000 2.566 356 R HA 0.114 4.457 4.340 0.005 0.000 0.273 356 R C -0.188 176.016 176.300 -0.159 0.000 0.981 356 R CA 0.011 55.980 56.100 -0.218 0.000 1.091 356 R CB -0.073 30.249 30.300 0.036 0.000 0.924 356 R HN 0.510 nan 8.270 nan 0.000 0.411 357 M N 3.541 123.104 119.600 -0.061 0.000 2.248 357 M HA 0.023 4.506 4.480 0.005 0.000 0.337 357 M C 0.148 176.436 176.300 -0.020 0.000 1.121 357 M CA -0.052 55.245 55.300 -0.004 0.000 1.155 357 M CB 0.695 33.329 32.600 0.056 0.000 1.514 357 M HN 0.618 nan 8.290 nan 0.000 0.452 358 R N 3.278 123.776 120.500 -0.003 0.000 2.473 358 R HA 0.279 4.622 4.340 0.005 0.000 0.315 358 R C 0.640 176.915 176.300 -0.042 0.000 0.972 358 R CA 0.775 56.880 56.100 0.007 0.000 1.047 358 R CB -1.577 28.741 30.300 0.029 0.000 0.932 358 R HN 1.009 nan 8.270 nan 0.000 0.411 359 G N 1.463 110.183 108.800 -0.132 0.000 2.284 359 G HA2 -0.264 3.699 3.960 0.005 0.000 0.201 359 G HA3 -0.264 3.699 3.960 0.005 0.000 0.201 359 G C 0.568 175.040 174.900 -0.714 0.000 0.998 359 G CA -0.005 44.843 45.100 -0.419 0.000 0.651 359 G HN 0.831 nan 8.290 nan 0.000 0.489 360 A N 1.560 124.150 122.820 -0.384 0.000 2.370 360 A HA 0.424 4.747 4.320 0.005 0.000 0.238 360 A C 1.527 179.008 177.584 -0.172 0.000 1.289 360 A CA 1.028 52.907 52.037 -0.264 0.000 0.885 360 A CB -1.104 17.819 19.000 -0.129 0.000 0.961 360 A HN 0.977 nan 8.150 nan 0.000 0.499 361 H N -1.152 117.923 119.070 0.008 0.000 2.554 361 H HA -0.139 4.420 4.556 0.005 0.000 0.292 361 H C 1.309 176.641 175.328 0.007 0.000 1.066 361 H CA 1.403 57.457 56.048 0.011 0.000 1.206 361 H CB -0.447 29.318 29.762 0.006 0.000 1.351 361 H HN 0.553 nan 8.280 nan 0.000 0.598 362 T N -1.898 112.742 114.554 0.144 0.000 3.009 362 T HA 0.013 4.366 4.350 0.005 0.000 0.267 362 T C 0.216 174.931 174.700 0.025 0.000 0.942 362 T CA -0.021 62.138 62.100 0.097 0.000 0.883 362 T CB 0.095 69.033 68.868 0.116 0.000 1.192 362 T HN 0.396 nan 8.240 nan 0.000 0.524 363 N N 0.617 119.308 118.700 -0.017 0.000 2.410 363 N HA 0.356 5.099 4.740 0.005 0.000 0.287 363 N C -0.145 175.350 175.510 -0.026 0.000 1.044 363 N CA -0.466 52.547 53.050 -0.061 0.000 0.881 363 N CB 1.895 40.288 38.487 -0.158 0.000 1.405 363 N HN -0.226 nan 8.380 nan 0.000 0.490 364 D N 2.117 122.558 120.400 0.068 0.000 2.087 364 D HA -0.141 4.502 4.640 0.005 0.000 0.192 364 D C 1.689 178.061 176.300 0.119 0.000 0.993 364 D CA 1.467 55.606 54.000 0.232 0.000 0.828 364 D CB -0.201 40.781 40.800 0.303 0.000 0.968 364 D HN 0.421 nan 8.370 nan 0.000 0.448 365 V N 1.477 121.422 119.914 0.052 0.000 2.370 365 V HA -0.264 3.859 4.120 0.005 0.000 0.252 365 V C 2.451 178.445 176.094 -0.168 0.000 1.068 365 V CA 1.570 63.898 62.300 0.047 0.000 1.061 365 V CB -0.507 31.374 31.823 0.096 0.000 0.656 365 V HN 0.175 nan 8.190 nan 0.000 0.455 366 K N 0.112 120.212 120.400 -0.499 0.000 2.002 366 K HA -0.205 4.118 4.320 0.005 0.000 0.209 366 K C 2.299 178.748 176.600 -0.253 0.000 1.048 366 K CA 1.927 57.790 56.287 -0.707 0.000 0.930 366 K CB -0.380 31.678 32.500 -0.736 0.000 0.714 366 K HN 0.613 nan 8.250 nan 0.000 0.438 367 Q N 0.522 120.233 119.800 -0.148 0.000 2.077 367 Q HA -0.163 4.180 4.340 0.005 0.000 0.206 367 Q C 2.313 178.126 176.000 -0.311 0.000 0.989 367 Q CA 1.592 57.344 55.803 -0.084 0.000 0.853 367 Q CB -0.182 28.613 28.738 0.096 0.000 0.907 367 Q HN 0.287 nan 8.270 nan 0.000 0.418 368 L N 0.635 121.604 121.223 -0.424 0.000 2.046 368 L HA -0.202 4.141 4.340 0.005 0.000 0.208 368 L C 2.641 179.445 176.870 -0.111 0.000 1.077 368 L CA 1.892 56.458 54.840 -0.457 0.000 0.747 368 L CB -0.705 41.232 42.059 -0.204 0.000 0.896 368 L HN 0.517 nan 8.230 nan 0.000 0.432 369 T N -3.520 111.107 114.554 0.121 0.000 2.737 369 T HA -0.214 4.139 4.350 0.005 0.000 0.265 369 T C 1.550 176.282 174.700 0.053 0.000 1.038 369 T CA 1.255 63.533 62.100 0.298 0.000 1.144 369 T CB -0.465 68.638 68.868 0.391 0.000 0.866 369 T HN 0.397 nan 8.240 nan 0.000 0.434 370 E N 1.885 122.051 120.200 -0.057 0.000 2.070 370 E HA -0.117 4.235 4.350 0.005 0.000 0.197 370 E C 2.698 179.090 176.600 -0.346 0.000 1.004 370 E CA 1.187 57.507 56.400 -0.135 0.000 0.805 370 E CB -0.491 29.190 29.700 -0.031 0.000 0.744 370 E HN 0.674 nan 8.360 nan 0.000 0.451 371 A N 1.123 123.597 122.820 -0.577 0.000 1.865 371 A HA -0.192 4.131 4.320 0.005 0.000 0.217 371 A C 2.585 179.907 177.584 -0.436 0.000 1.191 371 A CA 1.632 53.137 52.037 -0.886 0.000 0.623 371 A CB -0.956 17.521 19.000 -0.872 0.000 0.826 371 A HN 0.133 nan 8.150 nan 0.000 0.444 372 V N 0.156 119.928 119.914 -0.236 0.000 2.282 372 V HA -0.394 3.729 4.120 0.005 0.000 0.249 372 V C 2.712 178.780 176.094 -0.044 0.000 1.057 372 V CA 2.505 64.701 62.300 -0.173 0.000 1.032 372 V CB -1.079 30.623 31.823 -0.201 0.000 0.645 372 V HN 0.675 nan 8.190 nan 0.000 0.447 373 Q N -0.570 119.206 119.800 -0.039 0.000 2.061 373 Q HA -0.217 4.126 4.340 0.005 0.000 0.204 373 Q C 2.470 178.513 176.000 0.071 0.000 0.984 373 Q CA 1.349 57.187 55.803 0.058 0.000 0.846 373 Q CB -0.292 28.308 28.738 -0.229 0.000 0.902 373 Q HN 0.487 nan 8.270 nan 0.000 0.421 374 K N 0.773 121.103 120.400 -0.117 0.000 2.044 374 K HA -0.148 4.175 4.320 0.005 0.000 0.210 374 K C 2.058 178.520 176.600 -0.230 0.000 1.049 374 K CA 1.226 57.411 56.287 -0.169 0.000 0.927 374 K CB -0.389 31.941 32.500 -0.283 0.000 0.713 374 K HN 0.293 nan 8.250 nan 0.000 0.443 375 I N 0.894 121.302 120.570 -0.271 0.000 2.226 375 I HA -0.248 3.925 4.170 0.005 0.000 0.245 375 I C 2.157 178.202 176.117 -0.119 0.000 1.100 375 I CA 1.331 62.455 61.300 -0.294 0.000 1.374 375 I CB -0.644 37.188 38.000 -0.280 0.000 1.057 375 I HN 0.142 nan 8.210 nan 0.000 0.413 376 T N 0.068 114.645 114.554 0.038 0.000 2.720 376 T HA -0.181 4.172 4.350 0.005 0.000 0.268 376 T C 1.894 176.435 174.700 -0.266 0.000 1.037 376 T CA 2.025 64.062 62.100 -0.106 0.000 1.144 376 T CB -0.565 68.112 68.868 -0.317 0.000 0.864 376 T HN 0.369 nan 8.240 nan 0.000 0.444 377 T N 2.538 117.015 114.554 -0.129 0.000 2.597 377 T HA -0.179 4.174 4.350 0.005 0.000 0.267 377 T C 1.946 176.553 174.700 -0.156 0.000 1.053 377 T CA 1.638 63.711 62.100 -0.044 0.000 1.165 377 T CB -0.473 68.454 68.868 0.098 0.000 0.863 377 T HN 0.579 nan 8.240 nan 0.000 0.427 378 E N 1.213 121.248 120.200 -0.275 0.000 2.097 378 E HA -0.144 4.209 4.350 0.005 0.000 0.196 378 E C 2.607 179.079 176.600 -0.214 0.000 1.000 378 E CA 1.582 57.729 56.400 -0.423 0.000 0.804 378 E CB -0.342 28.839 29.700 -0.866 0.000 0.740 378 E HN 0.465 nan 8.360 nan 0.000 0.454 379 S N 1.223 116.844 115.700 -0.131 0.000 2.370 379 S HA -0.161 4.312 4.470 0.005 0.000 0.226 379 S C 2.119 176.644 174.600 -0.126 0.000 1.033 379 S CA 0.955 59.205 58.200 0.083 0.000 1.011 379 S CB -0.317 62.898 63.200 0.024 0.000 0.852 379 S HN 0.196 nan 8.310 nan 0.000 0.457 380 I N 1.324 121.689 120.570 -0.342 0.000 2.072 380 I HA -0.165 4.008 4.170 0.005 0.000 0.235 380 I C 2.324 178.155 176.117 -0.477 0.000 1.058 380 I CA 1.044 62.004 61.300 -0.566 0.000 1.320 380 I CB -0.860 36.705 38.000 -0.725 0.000 1.047 380 I HN 0.123 nan 8.210 nan 0.000 0.397 381 V N 1.385 121.064 119.914 -0.392 0.000 2.311 381 V HA -0.340 3.783 4.120 0.005 0.000 0.256 381 V C 2.207 178.202 176.094 -0.165 0.000 1.077 381 V CA 2.203 64.362 62.300 -0.235 0.000 1.067 381 V CB -0.496 31.345 31.823 0.029 0.000 0.659 381 V HN 0.337 nan 8.190 nan 0.000 0.451 382 I N -2.140 118.238 120.570 -0.321 0.000 2.260 382 I HA -0.127 4.046 4.170 0.005 0.000 0.237 382 I C 2.011 177.675 176.117 -0.755 0.000 1.075 382 I CA 1.492 62.396 61.300 -0.659 0.000 1.376 382 I CB -0.280 36.936 38.000 -1.307 0.000 1.107 382 I HN 0.362 nan 8.210 nan 0.000 0.420 383 W N 0.828 121.879 121.300 -0.414 0.000 3.127 383 W HA 0.365 5.028 4.660 0.005 0.000 0.344 383 W C 0.976 177.030 176.519 -0.775 0.000 1.151 383 W CA 0.349 57.327 57.345 -0.612 0.000 1.765 383 W CB -0.370 28.642 29.460 -0.747 0.000 1.085 383 W HN 0.293 nan 8.180 nan 0.000 0.596 384 G N 2.956 111.314 108.800 -0.737 0.000 2.372 384 G HA2 -0.309 3.654 3.960 0.005 0.000 0.297 384 G HA3 -0.309 3.654 3.960 0.005 0.000 0.297 384 G C -0.151 174.498 174.900 -0.419 0.000 1.005 384 G CA 0.977 45.631 45.100 -0.744 0.000 1.173 384 G HN 0.262 nan 8.290 nan 0.000 0.511 385 K N -0.391 119.774 120.400 -0.391 0.000 2.589 385 K HA 0.507 4.830 4.320 0.005 0.000 0.265 385 K C 0.089 176.533 176.600 -0.260 0.000 0.935 385 K CA -0.235 55.917 56.287 -0.225 0.000 0.850 385 K CB 1.023 33.497 32.500 -0.043 0.000 1.372 385 K HN 0.362 nan 8.250 nan 0.000 0.420 386 T N 1.501 115.942 114.554 -0.188 0.000 2.817 386 T HA 0.470 4.823 4.350 0.005 0.000 0.293 386 T C -2.156 172.497 174.700 -0.078 0.000 0.964 386 T CA -1.385 60.623 62.100 -0.153 0.000 1.085 386 T CB 1.021 69.848 68.868 -0.068 0.000 0.921 386 T HN 0.310 nan 8.240 nan 0.000 0.502 387 P HA 0.310 nan 4.420 nan 0.000 0.279 387 P C -0.707 176.568 177.300 -0.041 0.000 1.252 387 P CA -0.818 62.181 63.100 -0.167 0.000 0.811 387 P CB 0.880 32.363 31.700 -0.362 0.000 1.035 388 K N 2.258 122.574 120.400 -0.139 0.000 2.276 388 K HA 0.299 4.622 4.320 0.005 0.000 0.285 388 K C -0.825 175.730 176.600 -0.074 0.000 1.062 388 K CA -0.529 55.731 56.287 -0.045 0.000 0.918 388 K CB -0.209 32.219 32.500 -0.119 0.000 1.055 388 K HN 0.301 nan 8.250 nan 0.000 0.477 389 F N 2.314 122.196 119.950 -0.113 0.000 2.379 389 F HA 0.330 4.859 4.527 0.005 0.000 0.332 389 F C 0.837 176.534 175.800 -0.171 0.000 1.096 389 F CA -0.375 57.548 58.000 -0.129 0.000 1.105 389 F CB 1.039 39.977 39.000 -0.104 0.000 1.189 389 F HN 0.244 nan 8.300 nan 0.000 0.515 390 K N 3.526 123.923 120.400 -0.005 0.000 2.473 390 K HA 0.442 4.765 4.320 0.005 0.000 0.246 390 K C -1.279 175.302 176.600 -0.031 0.000 1.011 390 K CA -0.241 56.013 56.287 -0.054 0.000 0.984 390 K CB 0.720 33.199 32.500 -0.035 0.000 1.250 390 K HN 0.477 nan 8.250 nan 0.000 0.454 391 L N 4.917 126.059 121.223 -0.135 0.000 2.292 391 L HA 0.340 4.682 4.340 0.005 0.000 0.284 391 L C -1.752 175.134 176.870 0.027 0.000 1.065 391 L CA -1.887 52.877 54.840 -0.126 0.000 0.806 391 L CB 0.884 42.674 42.059 -0.447 0.000 1.175 391 L HN 0.365 nan 8.230 nan 0.000 0.431 392 P HA 0.244 nan 4.420 nan 0.000 0.214 392 P C -0.596 176.808 177.300 0.174 0.000 1.826 392 P CA 0.287 63.478 63.100 0.151 0.000 0.977 392 P CB 0.429 32.243 31.700 0.190 0.000 1.930 393 I N -0.800 119.870 120.570 0.166 0.000 2.842 393 I HA 0.217 4.390 4.170 0.005 0.000 0.297 393 I C -0.967 175.213 176.117 0.105 0.000 1.380 393 I CA -1.047 60.350 61.300 0.163 0.000 1.018 393 I CB 3.091 41.207 38.000 0.193 0.000 1.311 393 I HN -0.107 nan 8.210 nan 0.000 0.439 394 Q N 5.800 125.622 119.800 0.037 0.000 2.313 394 Q HA 0.055 4.398 4.340 0.005 0.000 0.266 394 Q C 0.942 176.735 176.000 -0.345 0.000 0.989 394 Q CA 0.231 55.985 55.803 -0.081 0.000 0.890 394 Q CB 1.371 30.097 28.738 -0.020 0.000 1.200 394 Q HN 0.687 nan 8.270 nan 0.000 0.396 395 K N 3.530 123.496 120.400 -0.724 0.000 2.049 395 K HA -0.330 3.992 4.320 0.005 0.000 0.219 395 K C 1.064 177.358 176.600 -0.511 0.000 1.056 395 K CA 2.507 58.066 56.287 -1.213 0.000 0.946 395 K CB 0.080 32.127 32.500 -0.755 0.000 0.723 395 K HN 0.634 nan 8.250 nan 0.000 0.453 396 E N 0.095 120.130 120.200 -0.275 0.000 2.070 396 E HA -0.176 4.177 4.350 0.005 0.000 0.197 396 E C 2.050 178.558 176.600 -0.154 0.000 1.004 396 E CA 2.270 58.564 56.400 -0.178 0.000 0.805 396 E CB -0.610 29.017 29.700 -0.123 0.000 0.744 396 E HN 0.483 nan 8.360 nan 0.000 0.451 397 T N 0.365 114.890 114.554 -0.050 0.000 2.622 397 T HA -0.210 4.143 4.350 0.005 0.000 0.266 397 T C 1.404 176.207 174.700 0.171 0.000 1.047 397 T CA 1.340 63.514 62.100 0.124 0.000 1.159 397 T CB -0.605 68.407 68.868 0.241 0.000 0.863 397 T HN 0.408 nan 8.240 nan 0.000 0.422 398 W N 2.421 123.669 121.300 -0.087 0.000 2.338 398 W HA -0.148 4.515 4.660 0.004 0.000 0.304 398 W C 1.957 178.462 176.519 -0.024 0.000 1.212 398 W CA 1.386 58.690 57.345 -0.068 0.000 1.264 398 W CB -0.112 29.221 29.460 -0.211 0.000 1.142 398 W HN 0.339 nan 8.180 nan 0.000 0.512 399 E N -0.256 119.915 120.200 -0.049 0.000 2.077 399 E HA -0.186 4.167 4.350 0.005 0.000 0.193 399 E C 1.938 178.370 176.600 -0.279 0.000 0.989 399 E CA 2.117 58.445 56.400 -0.121 0.000 0.800 399 E CB -1.002 28.615 29.700 -0.138 0.000 0.746 399 E HN 0.213 nan 8.360 nan 0.000 0.452 400 T N -0.120 114.204 114.554 -0.384 0.000 2.833 400 T HA -0.131 4.222 4.350 0.005 0.000 0.269 400 T C 0.950 175.224 174.700 -0.710 0.000 1.054 400 T CA 1.044 62.732 62.100 -0.686 0.000 1.135 400 T CB -0.038 68.133 68.868 -1.163 0.000 0.869 400 T HN 0.324 nan 8.240 nan 0.000 0.466 401 W N -0.449 120.743 121.300 -0.181 0.000 2.355 401 W HA 0.278 4.940 4.660 0.003 0.000 0.303 401 W C 1.641 178.009 176.519 -0.251 0.000 0.939 401 W CA -1.152 56.091 57.345 -0.170 0.000 1.377 401 W CB -0.592 28.895 29.460 0.046 0.000 1.048 401 W HN 0.374 nan 8.180 nan 0.000 0.542 402 W N 2.061 123.051 121.300 -0.516 0.000 2.338 402 W HA -0.250 4.413 4.660 0.004 0.000 0.304 402 W C 1.635 177.966 176.519 -0.313 0.000 1.212 402 W CA 2.548 59.422 57.345 -0.785 0.000 1.264 402 W CB -1.810 26.500 29.460 -1.916 0.000 1.142 402 W HN -0.170 nan 8.180 nan 0.000 0.512 403 T N -0.506 113.305 114.554 -1.239 0.000 2.720 403 T HA -0.282 4.071 4.350 0.005 0.000 0.268 403 T C 1.558 176.100 174.700 -0.263 0.000 1.037 403 T CA 1.785 63.290 62.100 -0.992 0.000 1.144 403 T CB -0.780 67.406 68.868 -1.137 0.000 0.864 403 T HN 0.011 nan 8.240 nan 0.000 0.444 404 E N 1.284 121.281 120.200 -0.338 0.000 2.187 404 E HA -0.142 4.211 4.350 0.005 0.000 0.199 404 E C 1.137 177.389 176.600 -0.580 0.000 1.004 404 E CA 1.394 57.507 56.400 -0.477 0.000 0.813 404 E CB -0.301 28.916 29.700 -0.806 0.000 0.736 404 E HN 0.892 nan 8.360 nan 0.000 0.468 405 Y N -2.629 117.725 120.300 0.091 0.000 2.557 405 Y HA 0.172 4.724 4.550 0.004 0.000 0.247 405 Y C 0.733 176.748 175.900 0.190 0.000 1.164 405 Y CA -0.856 57.306 58.100 0.103 0.000 1.218 405 Y CB 0.006 38.505 38.460 0.066 0.000 1.210 405 Y HN -0.003 nan 8.280 nan 0.000 0.529 406 W N 3.023 124.396 121.300 0.121 0.000 2.218 406 W HA 0.255 4.918 4.660 0.004 0.000 0.326 406 W C -0.269 176.315 176.519 0.108 0.000 1.276 406 W CA 0.322 57.776 57.345 0.182 0.000 1.210 406 W CB 1.043 30.675 29.460 0.287 0.000 1.143 406 W HN 0.166 nan 8.180 nan 0.000 0.563 407 Q N 3.306 122.833 119.800 -0.454 0.000 2.038 407 Q HA 0.284 4.627 4.340 0.005 0.000 0.240 407 Q C -0.462 175.216 176.000 -0.536 0.000 0.831 407 Q CA -0.230 55.372 55.803 -0.335 0.000 1.068 407 Q CB 1.224 29.832 28.738 -0.217 0.000 1.241 407 Q HN 0.351 nan 8.270 nan 0.000 0.435 408 A N -0.211 122.070 122.820 -0.898 0.000 2.380 408 A HA 0.523 4.846 4.320 0.005 0.000 0.315 408 A C 0.977 178.327 177.584 -0.391 0.000 1.101 408 A CA -0.372 51.102 52.037 -0.938 0.000 0.771 408 A CB 0.949 18.730 19.000 -2.030 0.000 1.287 408 A HN 0.222 nan 8.150 nan 0.000 0.436 409 T N -1.219 113.094 114.554 -0.402 0.000 2.995 409 T HA -0.010 4.343 4.350 0.005 0.000 0.269 409 T C 0.622 175.442 174.700 0.199 0.000 1.091 409 T CA 0.790 62.872 62.100 -0.030 0.000 1.128 409 T CB -0.460 68.417 68.868 0.016 0.000 0.891 409 T HN 0.697 nan 8.240 nan 0.000 0.492 410 W N 0.610 122.194 121.300 0.474 0.000 2.436 410 W HA 0.733 5.395 4.660 0.005 0.000 0.347 410 W C -0.963 175.959 176.519 0.671 0.000 1.136 410 W CA -1.720 55.918 57.345 0.488 0.000 1.286 410 W CB 0.656 30.386 29.460 0.449 0.000 1.253 410 W HN -0.073 nan 8.180 nan 0.000 0.617 411 I N 3.643 124.723 120.570 0.851 0.000 2.468 411 I HA 0.180 4.353 4.170 0.005 0.000 0.284 411 I C -1.892 174.403 176.117 0.297 0.000 1.038 411 I CA -2.200 59.434 61.300 0.556 0.000 1.083 411 I CB 2.005 40.146 38.000 0.236 0.000 1.223 411 I HN 0.011 nan 8.210 nan 0.000 0.443 412 P HA 0.187 nan 4.420 nan 0.000 0.275 412 P C -0.711 176.450 177.300 -0.233 0.000 1.266 412 P CA -0.290 62.881 63.100 0.118 0.000 0.793 412 P CB 1.062 32.909 31.700 0.244 0.000 1.074 413 E N -0.328 119.779 120.200 -0.156 0.000 2.283 413 E HA 0.371 4.724 4.350 0.005 0.000 0.271 413 E C -0.592 175.896 176.600 -0.186 0.000 1.031 413 E CA 0.071 56.262 56.400 -0.348 0.000 0.868 413 E CB 0.783 30.369 29.700 -0.189 0.000 1.094 413 E HN 0.494 nan 8.360 nan 0.000 0.401 414 W N 0.270 121.438 121.300 -0.219 0.000 3.137 414 W HA 0.510 5.174 4.660 0.006 0.000 0.324 414 W C -1.008 175.186 176.519 -0.542 0.000 1.253 414 W CA -0.988 56.131 57.345 -0.377 0.000 1.183 414 W CB 0.189 29.298 29.460 -0.584 0.000 1.424 414 W HN 0.440 nan 8.180 nan 0.000 0.566 415 E N 0.569 120.569 120.200 -0.333 0.000 2.393 415 E HA 0.722 5.074 4.350 0.005 0.000 0.273 415 E C -1.831 174.322 176.600 -0.746 0.000 0.918 415 E CA -1.092 55.015 56.400 -0.488 0.000 0.773 415 E CB 2.474 32.062 29.700 -0.187 0.000 1.275 415 E HN 0.305 nan 8.360 nan 0.000 0.451 416 F N 1.095 121.040 119.950 -0.008 0.000 2.427 416 F HA 0.515 5.045 4.527 0.006 0.000 0.346 416 F C 0.262 176.058 175.800 -0.006 0.000 1.120 416 F CA -0.789 57.184 58.000 -0.046 0.000 1.033 416 F CB 1.880 40.851 39.000 -0.049 0.000 1.126 416 F HN 0.457 nan 8.300 nan 0.000 0.462 417 V N -0.197 119.791 119.914 0.123 0.000 3.156 417 V HA 0.674 4.797 4.120 0.005 0.000 0.311 417 V C -1.247 174.904 176.094 0.095 0.000 1.208 417 V CA -1.099 61.256 62.300 0.092 0.000 1.063 417 V CB 2.339 34.196 31.823 0.056 0.000 1.098 417 V HN 0.605 nan 8.190 nan 0.000 0.452 418 N N 0.852 119.599 118.700 0.078 0.000 2.558 418 N HA 0.392 5.135 4.740 0.005 0.000 0.242 418 N C -0.385 175.166 175.510 0.068 0.000 0.979 418 N CA -0.319 52.774 53.050 0.071 0.000 0.931 418 N CB 1.078 39.602 38.487 0.062 0.000 1.122 418 N HN 0.835 nan 8.380 nan 0.000 0.508 419 T N 3.321 117.918 114.554 0.072 0.000 2.738 419 T HA 0.062 4.415 4.350 0.005 0.000 0.277 419 T C -2.019 172.716 174.700 0.059 0.000 0.981 419 T CA -0.229 61.915 62.100 0.073 0.000 1.211 419 T CB -0.169 68.743 68.868 0.073 0.000 0.932 419 T HN 0.228 nan 8.240 nan 0.000 0.522 420 P HA 0.153 nan 4.420 nan 0.000 0.268 420 P C -1.766 175.547 177.300 0.022 0.000 1.205 420 P CA -1.379 61.754 63.100 0.055 0.000 0.771 420 P CB 0.361 32.114 31.700 0.088 0.000 0.858 421 P HA -0.128 nan 4.420 nan 0.000 0.218 421 P C 1.264 178.512 177.300 -0.086 0.000 1.148 421 P CA 1.209 64.293 63.100 -0.027 0.000 0.822 421 P CB -0.015 31.673 31.700 -0.020 0.000 0.784 422 L N -0.566 120.569 121.223 -0.147 0.000 2.044 422 L HA -0.108 4.235 4.340 0.005 0.000 0.205 422 L C 2.452 178.971 176.870 -0.585 0.000 1.075 422 L CA 1.300 55.910 54.840 -0.384 0.000 0.747 422 L CB -1.160 40.596 42.059 -0.505 0.000 0.903 422 L HN -0.075 nan 8.230 nan 0.000 0.435 423 V N -1.842 117.861 119.914 -0.351 0.000 2.828 423 V HA -0.235 3.888 4.120 0.005 0.000 0.260 423 V C 2.441 178.583 176.094 0.079 0.000 1.101 423 V CA 1.675 63.899 62.300 -0.128 0.000 1.123 423 V CB -0.573 31.408 31.823 0.263 0.000 0.704 423 V HN 0.387 nan 8.190 nan 0.000 0.493 424 K N -0.184 120.219 120.400 0.004 0.000 2.067 424 K HA 0.039 4.362 4.320 0.005 0.000 0.203 424 K C 2.033 178.633 176.600 0.002 0.000 1.048 424 K CA 1.192 57.512 56.287 0.056 0.000 0.954 424 K CB -0.270 32.240 32.500 0.017 0.000 0.737 424 K HN 0.488 nan 8.250 nan 0.000 0.444 425 L N 0.567 121.743 121.223 -0.078 0.000 2.201 425 L HA -0.163 4.180 4.340 0.005 0.000 0.212 425 L C 2.223 179.042 176.870 -0.085 0.000 1.105 425 L CA 1.215 56.008 54.840 -0.078 0.000 0.775 425 L CB -1.491 40.517 42.059 -0.085 0.000 0.913 425 L HN 0.393 nan 8.230 nan 0.000 0.440 426 W N 0.100 121.168 121.300 -0.387 0.000 2.352 426 W HA -0.293 4.370 4.660 0.004 0.000 0.322 426 W C 2.346 178.663 176.519 -0.337 0.000 1.208 426 W CA 1.333 58.400 57.345 -0.463 0.000 1.286 426 W CB -0.491 28.440 29.460 -0.881 0.000 1.167 426 W HN 0.120 nan 8.180 nan 0.000 0.469 427 Y N 1.260 121.506 120.300 -0.090 0.000 2.574 427 Y HA -0.201 4.351 4.550 0.005 0.000 0.294 427 Y C 2.658 178.464 175.900 -0.156 0.000 1.142 427 Y CA 1.777 59.788 58.100 -0.148 0.000 1.314 427 Y CB -1.153 37.328 38.460 0.036 0.000 0.991 427 Y HN 0.231 nan 8.280 nan 0.000 0.555 428 Q N -0.191 119.583 119.800 -0.043 0.000 2.224 428 Q HA -0.159 4.183 4.340 0.005 0.000 0.203 428 Q C 1.324 177.254 176.000 -0.116 0.000 0.970 428 Q CA 0.917 56.690 55.803 -0.051 0.000 0.865 428 Q CB -0.110 28.594 28.738 -0.057 0.000 0.922 428 Q HN 0.386 nan 8.270 nan 0.000 0.445 429 L N 1.494 122.573 121.223 -0.240 0.000 2.610 429 L HA 0.076 4.419 4.340 0.005 0.000 0.232 429 L C 0.524 177.237 176.870 -0.261 0.000 1.149 429 L CA 0.952 55.619 54.840 -0.289 0.000 0.872 429 L CB -0.453 41.322 42.059 -0.475 0.000 0.992 429 L HN 0.149 nan 8.230 nan 0.000 0.447 430 E N 0.504 120.592 120.200 -0.187 0.000 2.415 430 E HA -0.040 4.313 4.350 0.005 0.000 0.262 430 E C 0.486 177.048 176.600 -0.064 0.000 1.038 430 E CA 0.182 56.520 56.400 -0.103 0.000 0.921 430 E CB 0.786 30.480 29.700 -0.010 0.000 0.950 430 E HN 0.122 nan 8.360 nan 0.000 0.438 431 K N 0.000 120.376 120.400 -0.041 0.000 2.780 431 K HA 0.000 4.323 4.320 0.005 0.000 0.191 431 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 431 K CB 0.000 32.494 32.500 -0.011 0.000 1.064 431 K HN 0.000 nan 8.250 nan 0.000 0.543