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 2iqf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVNKDVKQTT AFGAPVWDDN NVITAGPRGP VLLQSTWFLE KLAAFDRERI DATA SEQUENCE PERVVHAKGS GAYGTFTVTK DITKYTKAKI FSKVGKKTEC FFRFSTVAGE DATA SEQUENCE RGSADAVRDP RGFAMKYYTE EGNWDLVGNN TPVFFIRDAI KFPDFIHTQK DATA SEQUENCE RDPQTNLPNH DXVWDFWSNV PESLYQVTWV XSDRGIPKSF RHMDGFGSHT DATA SEQUENCE FSLINAKGER FWVKFHFHTM QGVKHLTNEE AAEIRKHDPD SNQRDLFDAI DATA SEQUENCE ARGDYPKWKL SIQVMPEEDA KKYRFHPFDV TKIWYTQDYP LXEVGIVELN DATA SEQUENCE KNPENYFAEV EQAAFTPANV VPGIGYSPDR MLQGRLFSYG DTHRYRLGVN DATA SEQUENCE YPQIPVNKPR CPFHSSSRDG YXQNGYYGSL QNYTPSSLPG YKEDKSARDP DATA SEQUENCE KFNLAHIEKE FEVWNWDYRA DDSDYYTQPG DYYRSLPADE KERLHDTIGE DATA SEQUENCE SLAHVTHKEI VDKQLEHFKK ADPKYAEGVK KALEKHQKMM K 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.051 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 V N 0.366 120.311 119.914 0.052 0.000 2.581 2 V HA 0.738 4.858 4.120 -0.001 0.000 0.303 2 V C -1.281 174.834 176.094 0.035 0.000 1.041 2 V CA -0.215 62.113 62.300 0.047 0.000 0.907 2 V CB 1.822 33.675 31.823 0.051 0.000 0.994 2 V HN 0.982 nan 8.190 nan 0.000 0.442 3 N N 3.842 122.561 118.700 0.031 0.000 2.476 3 N HA 0.571 5.311 4.740 -0.001 0.000 0.257 3 N C -0.938 174.585 175.510 0.022 0.000 0.970 3 N CA -0.565 52.500 53.050 0.024 0.000 0.938 3 N CB 1.631 40.131 38.487 0.022 0.000 1.144 3 N HN 0.893 nan 8.380 nan 0.000 0.500 4 K N 1.406 121.817 120.400 0.019 0.000 2.464 4 K HA 0.322 4.642 4.320 -0.001 0.000 0.253 4 K C -1.481 175.126 176.600 0.011 0.000 0.933 4 K CA -0.740 55.556 56.287 0.016 0.000 0.801 4 K CB 1.368 33.877 32.500 0.016 0.000 1.271 4 K HN 0.253 nan 8.250 nan 0.000 0.430 5 D N 2.851 123.257 120.400 0.009 0.000 2.371 5 D HA 0.179 4.818 4.640 -0.001 0.000 0.256 5 D C -0.535 175.767 176.300 0.003 0.000 1.193 5 D CA 0.211 54.214 54.000 0.006 0.000 0.881 5 D CB 1.204 42.008 40.800 0.006 0.000 1.143 5 D HN 0.381 nan 8.370 nan 0.000 0.473 6 V N -0.489 119.425 119.914 -0.001 0.000 2.971 6 V HA 0.465 4.584 4.120 -0.001 0.000 0.309 6 V C -0.380 175.705 176.094 -0.014 0.000 1.130 6 V CA -1.218 61.077 62.300 -0.007 0.000 0.964 6 V CB 2.103 33.921 31.823 -0.008 0.000 1.029 6 V HN 0.209 nan 8.190 nan 0.000 0.427 7 K N 2.805 123.194 120.400 -0.018 0.000 2.383 7 K HA 0.283 4.603 4.320 -0.001 0.000 0.286 7 K C -0.227 176.343 176.600 -0.050 0.000 1.051 7 K CA -0.031 56.240 56.287 -0.027 0.000 0.974 7 K CB 1.095 33.582 32.500 -0.021 0.000 0.968 7 K HN 0.839 nan 8.250 nan 0.000 0.475 8 Q N 2.477 122.235 119.800 -0.070 0.000 2.288 8 Q HA 0.120 4.460 4.340 -0.001 0.000 0.254 8 Q C -0.513 175.374 176.000 -0.189 0.000 0.932 8 Q CA -0.132 55.597 55.803 -0.124 0.000 0.902 8 Q CB 0.983 29.641 28.738 -0.134 0.000 1.203 8 Q HN 0.755 nan 8.270 nan 0.000 0.415 9 T N -0.499 113.909 114.554 -0.242 0.000 2.841 9 T HA 0.497 4.847 4.350 -0.001 0.000 0.296 9 T C 0.114 174.562 174.700 -0.421 0.000 1.166 9 T CA -0.436 61.502 62.100 -0.271 0.000 1.007 9 T CB 1.192 69.981 68.868 -0.131 0.000 1.253 9 T HN 0.670 nan 8.240 nan 0.000 0.511 10 T N -0.908 113.436 114.554 -0.349 0.000 2.726 10 T HA 0.489 4.839 4.350 -0.001 0.000 0.294 10 T C 1.814 176.456 174.700 -0.097 0.000 1.013 10 T CA -0.138 61.847 62.100 -0.193 0.000 0.996 10 T CB -0.012 68.915 68.868 0.098 0.000 1.016 10 T HN 1.167 nan 8.240 nan 0.000 0.529 11 A N -0.134 122.615 122.820 -0.119 0.000 2.172 11 A HA 0.175 4.495 4.320 -0.001 0.000 0.216 11 A C 1.432 178.695 177.584 -0.535 0.000 1.154 11 A CA 0.611 52.426 52.037 -0.370 0.000 0.701 11 A CB -1.006 17.685 19.000 -0.515 0.000 0.789 11 A HN 0.788 nan 8.150 nan 0.000 0.465 12 F N -1.467 118.498 119.950 0.026 0.000 2.653 12 F HA 0.392 4.918 4.527 -0.001 0.000 0.304 12 F C 1.727 177.530 175.800 0.006 0.000 1.092 12 F CA 0.482 58.495 58.000 0.022 0.000 1.279 12 F CB 0.349 39.370 39.000 0.036 0.000 1.044 12 F HN 0.293 nan 8.300 nan 0.000 0.564 13 G N 0.739 109.588 108.800 0.082 0.000 2.159 13 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.256 13 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.256 13 G C 0.322 175.246 174.900 0.039 0.000 0.977 13 G CA -0.129 44.993 45.100 0.036 0.000 0.652 13 G HN 0.630 nan 8.290 nan 0.000 0.531 14 A N 0.711 123.571 122.820 0.067 0.000 2.409 14 A HA 0.675 4.995 4.320 -0.001 0.000 0.262 14 A C -1.586 175.999 177.584 0.000 0.000 1.113 14 A CA -0.927 51.146 52.037 0.060 0.000 0.790 14 A CB 0.358 19.423 19.000 0.108 0.000 1.046 14 A HN 0.156 nan 8.150 nan 0.000 0.496 15 P HA 0.131 nan 4.420 nan 0.000 0.265 15 P C -0.497 176.788 177.300 -0.025 0.000 1.193 15 P CA 0.035 63.140 63.100 0.008 0.000 0.765 15 P CB 0.551 32.297 31.700 0.077 0.000 0.823 16 V N 5.617 125.394 119.914 -0.227 0.000 2.470 16 V HA 0.052 4.172 4.120 -0.001 0.000 0.276 16 V C 1.149 177.177 176.094 -0.109 0.000 1.040 16 V CA 0.207 62.259 62.300 -0.413 0.000 1.008 16 V CB -0.008 31.373 31.823 -0.737 0.000 0.990 16 V HN 0.787 nan 8.190 nan 0.000 0.477 17 W N 2.304 123.549 121.300 -0.090 0.000 3.058 17 W HA 0.417 5.077 4.660 -0.001 0.000 0.306 17 W C -0.044 176.484 176.519 0.016 0.000 1.188 17 W CA -0.198 57.131 57.345 -0.027 0.000 1.651 17 W CB 0.549 30.003 29.460 -0.009 0.000 1.051 17 W HN 0.492 nan 8.180 nan 0.000 0.592 18 D N 1.280 121.603 120.400 -0.129 0.000 2.470 18 D HA 0.055 4.695 4.640 -0.001 0.000 0.233 18 D C -1.013 175.297 176.300 0.017 0.000 1.372 18 D CA -0.039 53.949 54.000 -0.021 0.000 0.994 18 D CB 1.569 42.376 40.800 0.012 0.000 1.377 18 D HN -0.216 nan 8.370 nan 0.000 0.586 19 D N 2.070 122.521 120.400 0.086 0.000 2.358 19 D HA 0.191 4.831 4.640 -0.001 0.000 0.224 19 D C 0.470 176.843 176.300 0.122 0.000 1.123 19 D CA 0.230 54.353 54.000 0.206 0.000 0.833 19 D CB 0.400 41.310 40.800 0.184 0.000 0.946 19 D HN 0.230 nan 8.370 nan 0.000 0.505 20 N N -0.583 118.161 118.700 0.073 0.000 2.218 20 N HA 0.095 4.834 4.740 -0.001 0.000 0.224 20 N C -0.593 174.929 175.510 0.021 0.000 1.248 20 N CA -0.007 53.067 53.050 0.041 0.000 0.875 20 N CB 0.696 39.206 38.487 0.038 0.000 1.165 20 N HN 0.065 nan 8.380 nan 0.000 0.485 21 N N 1.394 120.106 118.700 0.020 0.000 2.371 21 N HA 0.194 4.934 4.740 -0.001 0.000 0.291 21 N C -0.040 175.456 175.510 -0.023 0.000 1.053 21 N CA -0.302 52.747 53.050 -0.002 0.000 0.870 21 N CB 3.316 41.814 38.487 0.018 0.000 1.503 21 N HN -0.172 nan 8.380 nan 0.000 0.485 22 V N -0.406 119.463 119.914 -0.075 0.000 3.546 22 V HA 0.398 4.517 4.120 -0.001 0.000 0.296 22 V C 0.438 176.497 176.094 -0.060 0.000 1.082 22 V CA -0.398 61.831 62.300 -0.119 0.000 1.086 22 V CB 0.372 32.007 31.823 -0.313 0.000 1.174 22 V HN 0.400 nan 8.190 nan 0.000 0.464 23 I N 2.411 122.953 120.570 -0.047 0.000 2.342 23 I HA 0.526 4.696 4.170 -0.001 0.000 0.291 23 I C 0.478 176.583 176.117 -0.020 0.000 1.010 23 I CA 0.332 61.641 61.300 0.016 0.000 1.308 23 I CB 0.297 38.339 38.000 0.070 0.000 1.400 23 I HN 1.101 nan 8.210 nan 0.000 0.488 24 T N 1.794 116.347 114.554 -0.001 0.000 2.906 24 T HA 0.767 5.116 4.350 -0.001 0.000 0.295 24 T C -0.312 174.390 174.700 0.003 0.000 1.075 24 T CA -0.991 61.100 62.100 -0.016 0.000 1.005 24 T CB 2.048 70.899 68.868 -0.028 0.000 1.136 24 T HN 0.629 nan 8.240 nan 0.000 0.498 25 A N 1.431 124.248 122.820 -0.004 0.000 2.666 25 A HA 0.721 5.040 4.320 -0.001 0.000 0.312 25 A C 1.184 178.768 177.584 0.000 0.000 1.471 25 A CA 0.221 52.259 52.037 0.002 0.000 1.134 25 A CB -1.472 17.527 19.000 -0.001 0.000 1.129 25 A HN 2.232 nan 8.150 nan 0.000 0.539 26 G N 3.572 112.375 108.800 0.005 0.000 2.758 26 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.686 26 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.686 26 G C -1.270 173.631 174.900 0.002 0.000 1.389 26 G CA -0.261 44.842 45.100 0.004 0.000 0.845 26 G HN 0.480 nan 8.290 nan 0.000 0.572 27 P HA -0.058 nan 4.420 nan 0.000 0.225 27 P C 1.124 178.420 177.300 -0.006 0.000 1.148 27 P CA 1.182 64.283 63.100 0.001 0.000 0.779 27 P CB 0.130 31.833 31.700 0.004 0.000 0.780 28 R N -0.685 119.810 120.500 -0.008 0.000 2.543 28 R HA 0.302 4.641 4.340 -0.001 0.000 0.323 28 R C 1.156 177.446 176.300 -0.017 0.000 1.002 28 R CA -0.155 55.938 56.100 -0.013 0.000 1.106 28 R CB 0.845 31.139 30.300 -0.010 0.000 1.280 28 R HN 0.125 nan 8.270 nan 0.000 0.549 29 G N 2.242 111.032 108.800 -0.017 0.000 2.547 29 G HA2 0.321 4.280 3.960 -0.001 0.000 0.291 29 G HA3 0.321 4.280 3.960 -0.001 0.000 0.291 29 G C -2.176 172.706 174.900 -0.030 0.000 1.211 29 G CA -0.916 44.173 45.100 -0.019 0.000 0.950 29 G HN -0.111 nan 8.290 nan 0.000 0.504 30 P HA 0.176 nan 4.420 nan 0.000 0.273 30 P C -0.329 176.938 177.300 -0.055 0.000 1.250 30 P CA -0.306 62.770 63.100 -0.042 0.000 0.793 30 P CB 0.854 32.536 31.700 -0.030 0.000 1.011 31 V N 1.460 121.326 119.914 -0.081 0.000 2.546 31 V HA 0.114 4.234 4.120 -0.001 0.000 0.284 31 V C 0.726 176.772 176.094 -0.080 0.000 1.050 31 V CA -0.409 61.821 62.300 -0.117 0.000 0.981 31 V CB 0.657 32.349 31.823 -0.218 0.000 0.990 31 V HN 0.329 nan 8.190 nan 0.000 0.474 32 L N 3.912 125.098 121.223 -0.061 0.000 2.312 32 L HA 0.285 4.624 4.340 -0.001 0.000 0.281 32 L C 0.947 177.812 176.870 -0.008 0.000 1.070 32 L CA 0.055 54.883 54.840 -0.019 0.000 0.805 32 L CB 1.172 43.236 42.059 0.008 0.000 1.174 32 L HN 0.574 nan 8.230 nan 0.000 0.434 33 L N 2.447 123.679 121.223 0.016 0.000 2.187 33 L HA -0.201 4.139 4.340 -0.001 0.000 0.213 33 L C 2.189 179.099 176.870 0.066 0.000 1.100 33 L CA 1.622 56.488 54.840 0.043 0.000 0.765 33 L CB -0.619 41.465 42.059 0.041 0.000 0.904 33 L HN 0.893 nan 8.230 nan 0.000 0.437 34 Q N -1.681 118.158 119.800 0.064 0.000 2.466 34 Q HA 0.009 4.349 4.340 -0.001 0.000 0.210 34 Q C 0.408 176.474 176.000 0.111 0.000 0.961 34 Q CA 0.394 56.251 55.803 0.090 0.000 0.953 34 Q CB -0.413 28.380 28.738 0.091 0.000 1.011 34 Q HN 0.393 nan 8.270 nan 0.000 0.516 35 S N 2.200 117.955 115.700 0.092 0.000 4.051 35 S HA 0.009 4.479 4.470 -0.001 0.000 0.215 35 S C 0.964 175.665 174.600 0.170 0.000 1.289 35 S CA 0.393 58.653 58.200 0.100 0.000 0.907 35 S CB 0.216 63.425 63.200 0.015 0.000 1.603 35 S HN 0.565 nan 8.310 nan 0.000 0.453 36 T N -1.191 113.455 114.554 0.153 0.000 3.014 36 T HA -0.064 4.286 4.350 -0.001 0.000 0.263 36 T C 1.489 176.300 174.700 0.186 0.000 1.078 36 T CA -0.082 62.112 62.100 0.156 0.000 1.135 36 T CB -0.282 68.678 68.868 0.153 0.000 0.895 36 T HN 0.791 nan 8.240 nan 0.000 0.480 37 W N 1.111 122.404 121.300 -0.011 0.000 2.381 37 W HA -0.120 4.540 4.660 -0.001 0.000 0.301 37 W C 1.755 178.262 176.519 -0.020 0.000 1.205 37 W CA 0.486 57.802 57.345 -0.048 0.000 1.285 37 W CB -0.417 28.942 29.460 -0.169 0.000 1.133 37 W HN 0.269 nan 8.180 nan 0.000 0.521 38 F N 1.913 121.639 119.950 -0.374 0.000 2.091 38 F HA -0.274 4.253 4.527 -0.001 0.000 0.299 38 F C 2.222 177.822 175.800 -0.333 0.000 1.103 38 F CA 2.441 60.179 58.000 -0.437 0.000 1.228 38 F CB -0.916 37.943 39.000 -0.236 0.000 0.984 38 F HN -0.209 nan 8.300 nan 0.000 0.477 39 L N 0.178 121.256 121.223 -0.242 0.000 2.046 39 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 39 L C 2.608 179.297 176.870 -0.302 0.000 1.077 39 L CA 2.024 56.703 54.840 -0.267 0.000 0.747 39 L CB -0.901 41.157 42.059 -0.002 0.000 0.896 39 L HN 0.310 nan 8.230 nan 0.000 0.432 40 E N 0.616 120.693 120.200 -0.206 0.000 2.047 40 E HA -0.272 4.077 4.350 -0.001 0.000 0.191 40 E C 2.257 178.663 176.600 -0.323 0.000 0.987 40 E CA 1.228 57.559 56.400 -0.115 0.000 0.799 40 E CB 0.089 29.882 29.700 0.155 0.000 0.752 40 E HN 0.289 nan 8.360 nan 0.000 0.449 41 K N 0.142 120.081 120.400 -0.768 0.000 2.026 41 K HA -0.126 4.193 4.320 -0.001 0.000 0.208 41 K C 2.203 178.495 176.600 -0.514 0.000 1.048 41 K CA 0.931 56.683 56.287 -0.892 0.000 0.929 41 K CB 0.029 31.619 32.500 -1.516 0.000 0.713 41 K HN 0.176 nan 8.250 nan 0.000 0.439 42 L N 0.652 121.495 121.223 -0.634 0.000 2.109 42 L HA -0.052 4.287 4.340 -0.001 0.000 0.207 42 L C 2.560 179.307 176.870 -0.204 0.000 1.086 42 L CA 1.671 56.245 54.840 -0.442 0.000 0.760 42 L CB -1.298 40.310 42.059 -0.753 0.000 0.910 42 L HN 0.277 nan 8.230 nan 0.000 0.437 43 A N -0.104 122.577 122.820 -0.232 0.000 1.933 43 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 43 A C 2.511 180.041 177.584 -0.089 0.000 1.175 43 A CA 1.671 53.634 52.037 -0.124 0.000 0.628 43 A CB -0.444 18.500 19.000 -0.093 0.000 0.814 43 A HN 0.401 nan 8.150 nan 0.000 0.444 44 A N -1.029 121.736 122.820 -0.091 0.000 1.873 44 A HA -0.002 4.318 4.320 -0.001 0.000 0.215 44 A C 2.030 179.575 177.584 -0.064 0.000 1.186 44 A CA 1.516 53.513 52.037 -0.067 0.000 0.616 44 A CB -0.753 18.217 19.000 -0.049 0.000 0.823 44 A HN 0.711 nan 8.150 nan 0.000 0.442 45 F N 1.578 121.421 119.950 -0.178 0.000 2.126 45 F HA -0.211 4.315 4.527 -0.001 0.000 0.299 45 F C 1.454 177.172 175.800 -0.136 0.000 1.096 45 F CA 2.158 60.061 58.000 -0.161 0.000 1.255 45 F CB -0.245 38.648 39.000 -0.179 0.000 0.997 45 F HN 0.241 nan 8.300 nan 0.000 0.479 46 D N 0.103 120.389 120.400 -0.190 0.000 2.309 46 D HA -0.097 4.543 4.640 -0.001 0.000 0.212 46 D C 1.522 177.675 176.300 -0.245 0.000 0.968 46 D CA 0.989 54.849 54.000 -0.234 0.000 0.882 46 D CB -0.219 40.529 40.800 -0.086 0.000 0.918 46 D HN 0.419 nan 8.370 nan 0.000 0.503 47 R N 0.010 120.377 120.500 -0.222 0.000 2.613 47 R HA 0.199 4.539 4.340 -0.001 0.000 0.361 47 R C 1.172 177.346 176.300 -0.211 0.000 1.072 47 R CA -0.117 55.876 56.100 -0.178 0.000 1.089 47 R CB 0.616 30.847 30.300 -0.115 0.000 1.343 47 R HN 0.119 nan 8.270 nan 0.000 0.571 48 E N 0.799 120.816 120.200 -0.305 0.000 2.150 48 E HA -0.048 4.301 4.350 -0.001 0.000 0.193 48 E C 0.272 176.695 176.600 -0.295 0.000 0.985 48 E CA 0.816 57.013 56.400 -0.338 0.000 0.814 48 E CB 0.296 29.761 29.700 -0.391 0.000 0.752 48 E HN 0.080 nan 8.360 nan 0.000 0.466 49 R N 1.353 121.728 120.500 -0.209 0.000 2.357 49 R HA 0.322 4.661 4.340 -0.001 0.000 0.296 49 R C 0.473 176.756 176.300 -0.028 0.000 1.052 49 R CA -0.199 55.848 56.100 -0.088 0.000 0.988 49 R CB 0.612 30.857 30.300 -0.091 0.000 1.025 49 R HN 0.180 nan 8.270 nan 0.000 0.469 50 I N -0.705 119.908 120.570 0.072 0.000 2.863 50 I HA 0.586 4.756 4.170 -0.001 0.000 0.311 50 I C -2.139 173.976 176.117 -0.003 0.000 1.026 50 I CA -2.992 58.320 61.300 0.020 0.000 1.077 50 I CB 1.587 39.626 38.000 0.063 0.000 1.262 50 I HN 0.236 nan 8.210 nan 0.000 0.461 51 P HA 0.049 nan 4.420 nan 0.000 0.264 51 P C -0.871 176.434 177.300 0.007 0.000 1.193 51 P CA 0.016 63.105 63.100 -0.020 0.000 0.763 51 P CB 0.357 32.033 31.700 -0.040 0.000 0.810 52 E N 3.097 123.317 120.200 0.033 0.000 2.409 52 E HA 0.124 4.473 4.350 -0.001 0.000 0.257 52 E C -0.441 176.184 176.600 0.041 0.000 1.150 52 E CA -0.753 55.671 56.400 0.040 0.000 0.942 52 E CB 0.562 30.292 29.700 0.049 0.000 0.979 52 E HN 0.272 nan 8.360 nan 0.000 0.447 53 R N 0.771 121.296 120.500 0.043 0.000 2.585 53 R HA -0.032 4.307 4.340 -0.001 0.000 0.275 53 R C 1.024 177.356 176.300 0.052 0.000 1.018 53 R CA 0.057 56.185 56.100 0.047 0.000 1.072 53 R CB 0.680 31.020 30.300 0.067 0.000 0.953 53 R HN 0.552 nan 8.270 nan 0.000 0.419 54 V N 3.952 123.890 119.914 0.040 0.000 2.594 54 V HA -0.110 4.010 4.120 -0.001 0.000 0.253 54 V C 0.550 176.671 176.094 0.047 0.000 1.069 54 V CA 1.681 64.000 62.300 0.032 0.000 1.082 54 V CB 0.208 32.039 31.823 0.012 0.000 0.680 54 V HN 0.542 nan 8.190 nan 0.000 0.469 55 V N -4.407 115.571 119.914 0.108 0.000 3.130 55 V HA 0.582 4.702 4.120 -0.001 0.000 0.310 55 V C 0.256 176.507 176.094 0.263 0.000 1.158 55 V CA -0.641 61.759 62.300 0.165 0.000 1.029 55 V CB 1.444 33.456 31.823 0.315 0.000 1.057 55 V HN 0.463 nan 8.190 nan 0.000 0.436 56 H N 0.103 119.223 119.070 0.083 0.000 2.791 56 H HA -0.222 4.334 4.556 -0.001 0.000 0.302 56 H C 1.509 176.877 175.328 0.068 0.000 1.198 56 H CA 0.733 56.829 56.048 0.081 0.000 1.145 56 H CB -1.167 28.633 29.762 0.063 0.000 1.385 56 H HN 1.171 nan 8.280 nan 0.000 0.409 57 A N 0.468 123.367 122.820 0.132 0.000 1.972 57 A HA -0.084 4.236 4.320 -0.001 0.000 0.219 57 A C 1.495 179.159 177.584 0.132 0.000 1.169 57 A CA 1.418 53.521 52.037 0.111 0.000 0.635 57 A CB 0.071 19.115 19.000 0.073 0.000 0.810 57 A HN 0.227 nan 8.150 nan 0.000 0.446 58 K N -0.074 120.408 120.400 0.136 0.000 2.234 58 K HA 0.536 4.856 4.320 -0.001 0.000 0.277 58 K C -0.016 176.715 176.600 0.218 0.000 1.038 58 K CA 0.612 56.997 56.287 0.164 0.000 0.888 58 K CB 0.755 33.336 32.500 0.135 0.000 1.091 58 K HN 0.350 nan 8.250 nan 0.000 0.467 59 G N 0.749 109.707 108.800 0.262 0.000 2.554 59 G HA2 0.539 4.498 3.960 -0.001 0.000 0.306 59 G HA3 0.539 4.498 3.960 -0.001 0.000 0.306 59 G C -1.526 173.582 174.900 0.347 0.000 1.320 59 G CA -0.765 44.495 45.100 0.266 0.000 0.800 59 G HN 0.475 nan 8.290 nan 0.000 0.481 60 S N -1.713 114.120 115.700 0.221 0.000 2.533 60 S HA 0.825 5.295 4.470 -0.001 0.000 0.271 60 S C -0.206 174.400 174.600 0.010 0.000 1.143 60 S CA -0.119 58.259 58.200 0.297 0.000 0.891 60 S CB 1.902 65.395 63.200 0.489 0.000 1.105 60 S HN 1.515 nan 8.310 nan 0.000 0.468 61 G N 0.328 109.143 108.800 0.025 0.000 2.574 61 G HA2 0.876 4.835 3.960 -0.001 0.000 0.299 61 G HA3 0.876 4.835 3.960 -0.001 0.000 0.299 61 G C -1.387 173.407 174.900 -0.178 0.000 1.298 61 G CA -0.587 44.330 45.100 -0.304 0.000 0.952 61 G HN 1.039 nan 8.290 nan 0.000 0.477 62 A N -0.124 122.394 122.820 -0.504 0.000 2.612 62 A HA 0.762 5.081 4.320 -0.001 0.000 0.293 62 A C -1.797 175.562 177.584 -0.375 0.000 1.075 62 A CA -0.740 51.167 52.037 -0.216 0.000 0.680 62 A CB 0.895 19.861 19.000 -0.057 0.000 1.279 62 A HN 0.651 nan 8.150 nan 0.000 0.411 63 Y N 0.157 120.470 120.300 0.022 0.000 2.403 63 Y HA 0.672 5.221 4.550 -0.001 0.000 0.323 63 Y C 1.199 177.027 175.900 -0.121 0.000 1.226 63 Y CA 0.889 59.008 58.100 0.031 0.000 1.235 63 Y CB 1.951 40.480 38.460 0.116 0.000 1.248 63 Y HN 1.089 nan 8.280 nan 0.000 0.489 64 G N -0.458 108.367 108.800 0.041 0.000 2.634 64 G HA2 0.582 4.541 3.960 -0.001 0.000 0.309 64 G HA3 0.582 4.541 3.960 -0.001 0.000 0.309 64 G C -1.622 173.293 174.900 0.025 0.000 1.299 64 G CA -0.936 44.124 45.100 -0.067 0.000 0.798 64 G HN 0.407 nan 8.290 nan 0.000 0.490 65 T N 0.317 114.890 114.554 0.033 0.000 2.921 65 T HA 0.519 4.869 4.350 -0.001 0.000 0.297 65 T C -1.653 173.182 174.700 0.224 0.000 1.013 65 T CA -0.224 61.954 62.100 0.130 0.000 0.990 65 T CB 1.766 70.677 68.868 0.071 0.000 1.023 65 T HN 0.556 nan 8.240 nan 0.000 0.447 66 F N 2.692 122.759 119.950 0.194 0.000 2.420 66 F HA 0.650 5.176 4.527 -0.001 0.000 0.342 66 F C -0.312 175.605 175.800 0.195 0.000 1.113 66 F CA -0.297 57.857 58.000 0.257 0.000 1.059 66 F CB 1.318 40.552 39.000 0.390 0.000 1.128 66 F HN 0.446 nan 8.300 nan 0.000 0.475 67 T N 5.879 120.006 114.554 -0.712 0.000 2.840 67 T HA 0.380 4.729 4.350 -0.001 0.000 0.287 67 T C -0.790 173.434 174.700 -0.793 0.000 0.991 67 T CA -0.587 61.200 62.100 -0.521 0.000 0.964 67 T CB 1.351 70.092 68.868 -0.212 0.000 0.954 67 T HN 0.395 nan 8.240 nan 0.000 0.438 68 V N 4.231 123.873 119.914 -0.452 0.000 2.529 68 V HA 0.162 4.281 4.120 -0.001 0.000 0.292 68 V C 1.683 177.722 176.094 -0.092 0.000 1.028 68 V CA 0.504 62.712 62.300 -0.154 0.000 1.074 68 V CB 0.629 32.521 31.823 0.115 0.000 0.958 68 V HN 1.174 nan 8.190 nan 0.000 0.481 69 T N 0.909 115.432 114.554 -0.053 0.000 2.971 69 T HA 0.284 4.633 4.350 -0.001 0.000 0.252 69 T C 0.459 175.159 174.700 -0.000 0.000 1.022 69 T CA -0.165 61.920 62.100 -0.025 0.000 0.980 69 T CB 0.486 69.341 68.868 -0.021 0.000 1.044 69 T HN 0.457 nan 8.240 nan 0.000 0.501 70 K N 1.588 121.995 120.400 0.013 0.000 2.477 70 K HA 0.465 4.784 4.320 -0.001 0.000 0.255 70 K C -1.927 174.680 176.600 0.012 0.000 0.952 70 K CA -0.588 55.703 56.287 0.008 0.000 0.826 70 K CB 2.292 34.792 32.500 -0.000 0.000 1.331 70 K HN 0.055 nan 8.250 nan 0.000 0.437 71 D N 2.133 122.533 120.400 -0.001 0.000 2.316 71 D HA 0.205 4.844 4.640 -0.001 0.000 0.245 71 D C 0.608 176.885 176.300 -0.037 0.000 1.171 71 D CA -0.345 53.649 54.000 -0.009 0.000 0.856 71 D CB 0.320 41.107 40.800 -0.022 0.000 1.090 71 D HN 0.538 nan 8.370 nan 0.000 0.476 72 I N 0.783 121.330 120.570 -0.037 0.000 3.947 72 I HA 0.177 4.347 4.170 -0.001 0.000 0.327 72 I C 1.286 177.360 176.117 -0.073 0.000 1.519 72 I CA -0.397 60.874 61.300 -0.049 0.000 1.122 72 I CB 0.155 38.126 38.000 -0.049 0.000 1.146 72 I HN 0.245 nan 8.210 nan 0.000 0.442 73 T N -0.588 113.929 114.554 -0.061 0.000 2.977 73 T HA -0.187 4.163 4.350 -0.001 0.000 0.271 73 T C 1.719 176.340 174.700 -0.132 0.000 1.105 73 T CA 1.608 63.679 62.100 -0.047 0.000 1.116 73 T CB -0.465 68.394 68.868 -0.014 0.000 0.878 73 T HN 0.714 nan 8.240 nan 0.000 0.509 74 K N 0.345 120.567 120.400 -0.297 0.000 2.211 74 K HA -0.154 4.165 4.320 -0.001 0.000 0.204 74 K C 1.521 177.798 176.600 -0.537 0.000 1.047 74 K CA 1.443 57.463 56.287 -0.446 0.000 0.935 74 K CB -0.560 31.539 32.500 -0.669 0.000 0.728 74 K HN 0.551 nan 8.250 nan 0.000 0.452 75 Y N 0.554 120.665 120.300 -0.315 0.000 2.522 75 Y HA 0.150 4.700 4.550 -0.001 0.000 0.277 75 Y C 0.934 176.773 175.900 -0.102 0.000 1.104 75 Y CA -0.055 57.750 58.100 -0.492 0.000 1.260 75 Y CB 1.091 39.183 38.460 -0.613 0.000 1.151 75 Y HN -0.007 nan 8.280 nan 0.000 0.539 76 T N 0.350 114.957 114.554 0.088 0.000 2.952 76 T HA 0.232 4.582 4.350 -0.001 0.000 0.305 76 T C -0.093 174.661 174.700 0.090 0.000 1.064 76 T CA -0.896 61.271 62.100 0.111 0.000 1.008 76 T CB 1.227 70.181 68.868 0.144 0.000 1.078 76 T HN 0.321 nan 8.240 nan 0.000 0.459 77 K N 2.814 123.253 120.400 0.064 0.000 2.417 77 K HA 0.585 4.905 4.320 -0.001 0.000 0.196 77 K C 0.751 177.363 176.600 0.020 0.000 1.023 77 K CA -0.301 56.010 56.287 0.040 0.000 1.122 77 K CB 0.251 32.765 32.500 0.022 0.000 0.850 77 K HN 0.491 nan 8.250 nan 0.000 0.521 78 A N 2.191 125.024 122.820 0.021 0.000 2.546 78 A HA 0.027 4.346 4.320 -0.001 0.000 0.243 78 A C 0.821 178.352 177.584 -0.089 0.000 1.063 78 A CA -0.312 51.671 52.037 -0.090 0.000 0.757 78 A CB 0.361 19.230 19.000 -0.220 0.000 0.991 78 A HN 0.201 nan 8.150 nan 0.000 0.503 79 K N 2.440 122.778 120.400 -0.103 0.000 2.103 79 K HA -0.179 4.141 4.320 -0.001 0.000 0.207 79 K C 1.687 178.236 176.600 -0.085 0.000 1.048 79 K CA 1.589 57.841 56.287 -0.059 0.000 0.930 79 K CB -0.486 31.994 32.500 -0.033 0.000 0.716 79 K HN 0.868 nan 8.250 nan 0.000 0.444 80 I N 0.183 120.610 120.570 -0.238 0.000 2.315 80 I HA -0.270 3.899 4.170 -0.001 0.000 0.251 80 I C 0.794 176.814 176.117 -0.161 0.000 1.125 80 I CA 1.426 62.548 61.300 -0.296 0.000 1.392 80 I CB 0.089 37.728 38.000 -0.602 0.000 1.065 80 I HN -0.044 nan 8.210 nan 0.000 0.424 81 F N -0.130 119.860 119.950 0.068 0.000 2.653 81 F HA 0.161 4.688 4.527 -0.001 0.000 0.304 81 F C 2.386 178.223 175.800 0.060 0.000 1.092 81 F CA 0.298 58.358 58.000 0.099 0.000 1.279 81 F CB -0.611 38.423 39.000 0.056 0.000 1.044 81 F HN 0.074 nan 8.300 nan 0.000 0.564 82 S N -0.330 115.472 115.700 0.169 0.000 2.481 82 S HA -0.049 4.420 4.470 -0.001 0.000 0.231 82 S C 0.738 175.389 174.600 0.085 0.000 0.996 82 S CA 0.200 58.463 58.200 0.104 0.000 0.942 82 S CB -0.140 63.095 63.200 0.058 0.000 0.768 82 S HN 0.388 nan 8.310 nan 0.000 0.520 83 K N 0.664 121.122 120.400 0.097 0.000 2.525 83 K HA 0.488 4.807 4.320 -0.001 0.000 0.254 83 K C -1.523 175.120 176.600 0.072 0.000 0.934 83 K CA -0.780 55.547 56.287 0.067 0.000 0.802 83 K CB 2.308 34.839 32.500 0.051 0.000 1.295 83 K HN -0.001 nan 8.250 nan 0.000 0.433 84 V N 3.320 123.263 119.914 0.049 0.000 2.572 84 V HA 0.318 4.438 4.120 -0.001 0.000 0.291 84 V C 1.355 177.462 176.094 0.023 0.000 1.039 84 V CA 1.412 63.733 62.300 0.036 0.000 1.055 84 V CB 0.599 32.435 31.823 0.021 0.000 0.969 84 V HN 1.149 nan 8.190 nan 0.000 0.482 85 G N 3.781 112.585 108.800 0.008 0.000 2.213 85 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.236 85 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.236 85 G C 0.420 175.324 174.900 0.006 0.000 0.991 85 G CA 0.244 45.344 45.100 -0.001 0.000 0.629 85 G HN 0.721 nan 8.290 nan 0.000 0.517 86 K N 1.453 121.871 120.400 0.030 0.000 2.412 86 K HA 0.388 4.707 4.320 -0.001 0.000 0.281 86 K C 0.126 176.759 176.600 0.056 0.000 1.027 86 K CA 0.174 56.494 56.287 0.054 0.000 0.989 86 K CB 0.169 32.720 32.500 0.085 0.000 0.935 86 K HN 0.269 nan 8.250 nan 0.000 0.475 87 K N 2.529 122.971 120.400 0.069 0.000 2.182 87 K HA 0.293 4.612 4.320 -0.001 0.000 0.262 87 K C -1.007 175.691 176.600 0.163 0.000 0.957 87 K CA -0.704 55.640 56.287 0.095 0.000 0.842 87 K CB 2.104 34.641 32.500 0.062 0.000 1.099 87 K HN 0.493 nan 8.250 nan 0.000 0.438 88 T N 1.977 116.688 114.554 0.262 0.000 2.879 88 T HA 0.169 4.518 4.350 -0.001 0.000 0.290 88 T C -0.779 174.124 174.700 0.339 0.000 0.993 88 T CA -0.888 61.393 62.100 0.303 0.000 0.975 88 T CB 1.458 70.544 68.868 0.363 0.000 0.981 88 T HN 0.346 nan 8.240 nan 0.000 0.439 89 E N 1.576 121.954 120.200 0.298 0.000 2.383 89 E HA 0.408 4.758 4.350 -0.001 0.000 0.264 89 E C 0.173 177.021 176.600 0.413 0.000 1.050 89 E CA -0.198 56.394 56.400 0.320 0.000 0.896 89 E CB 0.819 30.677 29.700 0.263 0.000 0.982 89 E HN 0.864 nan 8.360 nan 0.000 0.424 90 C N 0.694 120.178 119.300 0.307 0.000 3.291 90 C HA 0.795 5.255 4.460 -0.001 0.000 0.316 90 C C -0.979 174.099 174.990 0.146 0.000 1.391 90 C CA -1.192 57.855 59.018 0.047 0.000 1.394 90 C CB 0.839 28.463 27.740 -0.193 0.000 1.744 90 C HN 0.663 nan 8.230 nan 0.000 0.461 91 F N 1.594 121.414 119.950 -0.216 0.000 2.557 91 F HA 0.809 5.335 4.527 -0.001 0.000 0.316 91 F C -1.791 173.949 175.800 -0.100 0.000 1.141 91 F CA -1.118 56.720 58.000 -0.271 0.000 0.922 91 F CB 1.212 39.985 39.000 -0.377 0.000 1.194 91 F HN 0.633 nan 8.300 nan 0.000 0.443 92 F N 4.990 124.133 119.950 -1.345 0.000 2.508 92 F HA 0.640 5.167 4.527 -0.001 0.000 0.325 92 F C -0.229 174.576 175.800 -1.658 0.000 1.090 92 F CA -1.094 56.075 58.000 -1.385 0.000 0.945 92 F CB 2.012 40.143 39.000 -1.448 0.000 1.156 92 F HN 0.465 nan 8.300 nan 0.000 0.463 93 R N 2.856 122.600 120.500 -1.260 0.000 2.513 93 R HA 0.605 4.945 4.340 -0.001 0.000 0.301 93 R C -1.872 173.771 176.300 -1.096 0.000 0.968 93 R CA -0.393 55.118 56.100 -0.983 0.000 0.872 93 R CB 1.119 31.166 30.300 -0.423 0.000 1.177 93 R HN 0.528 nan 8.270 nan 0.000 0.444 94 F N 1.918 121.429 119.950 -0.733 0.000 2.458 94 F HA 0.561 5.087 4.527 -0.001 0.000 0.330 94 F C 0.409 175.829 175.800 -0.632 0.000 1.082 94 F CA -0.464 56.979 58.000 -0.928 0.000 0.995 94 F CB 2.264 40.201 39.000 -1.772 0.000 1.170 94 F HN 0.609 nan 8.300 nan 0.000 0.478 95 S N -0.889 114.752 115.700 -0.098 0.000 2.615 95 S HA 0.615 5.085 4.470 -0.001 0.000 0.269 95 S C -0.628 174.147 174.600 0.292 0.000 1.161 95 S CA -0.931 57.372 58.200 0.172 0.000 0.817 95 S CB 1.335 64.659 63.200 0.206 0.000 1.131 95 S HN 0.710 nan 8.310 nan 0.000 0.467 96 T N -1.264 113.436 114.554 0.243 0.000 2.865 96 T HA 0.688 5.037 4.350 -0.001 0.000 0.302 96 T C 0.873 175.521 174.700 -0.087 0.000 1.078 96 T CA -0.077 62.108 62.100 0.141 0.000 0.942 96 T CB 0.256 69.205 68.868 0.136 0.000 1.387 96 T HN 0.646 nan 8.240 nan 0.000 0.557 97 V N -0.326 119.505 119.914 -0.139 0.000 2.950 97 V HA 0.342 4.462 4.120 -0.001 0.000 0.231 97 V C 2.748 178.749 176.094 -0.154 0.000 1.205 97 V CA 0.723 62.820 62.300 -0.338 0.000 1.239 97 V CB -0.875 30.854 31.823 -0.156 0.000 1.050 97 V HN 1.004 nan 8.190 nan 0.000 0.498 98 A N 0.519 123.278 122.820 -0.101 0.000 1.975 98 A HA 0.361 4.680 4.320 -0.001 0.000 0.215 98 A C 1.566 179.096 177.584 -0.090 0.000 1.170 98 A CA 0.998 52.956 52.037 -0.131 0.000 0.656 98 A CB -0.814 18.084 19.000 -0.170 0.000 0.821 98 A HN 0.553 nan 8.150 nan 0.000 0.449 99 G N 0.221 108.993 108.800 -0.047 0.000 2.483 99 G HA2 0.435 4.395 3.960 -0.001 0.000 0.248 99 G HA3 0.435 4.395 3.960 -0.001 0.000 0.248 99 G C -0.273 174.624 174.900 -0.006 0.000 1.248 99 G CA -0.267 44.818 45.100 -0.024 0.000 0.838 99 G HN 0.426 nan 8.290 nan 0.000 0.566 100 E N 0.063 120.259 120.200 -0.007 0.000 2.622 100 E HA 0.334 4.683 4.350 -0.001 0.000 0.255 100 E C 0.786 177.405 176.600 0.033 0.000 1.313 100 E CA -0.450 55.956 56.400 0.009 0.000 1.011 100 E CB 0.552 30.249 29.700 -0.005 0.000 1.173 100 E HN 0.435 nan 8.360 nan 0.000 0.601 101 R N -0.172 120.354 120.500 0.043 0.000 2.698 101 R HA 0.207 4.547 4.340 -0.001 0.000 0.266 101 R C 0.964 177.286 176.300 0.035 0.000 1.026 101 R CA 1.289 57.424 56.100 0.058 0.000 1.102 101 R CB -0.045 30.293 30.300 0.064 0.000 0.978 101 R HN 0.795 nan 8.270 nan 0.000 0.436 102 G N 0.919 109.738 108.800 0.032 0.000 2.234 102 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.260 102 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.260 102 G C 0.201 175.111 174.900 0.016 0.000 0.987 102 G CA 0.455 45.565 45.100 0.017 0.000 0.625 102 G HN 0.755 nan 8.290 nan 0.000 0.532 103 S N 0.385 116.098 115.700 0.022 0.000 2.608 103 S HA 0.713 5.182 4.470 -0.001 0.000 0.261 103 S C 0.680 175.298 174.600 0.029 0.000 1.314 103 S CA 0.497 58.708 58.200 0.018 0.000 0.992 103 S CB 1.637 64.846 63.200 0.014 0.000 0.935 103 S HN 1.930 nan 8.310 nan 0.000 0.564 104 A N 0.699 123.534 122.820 0.024 0.000 2.354 104 A HA 0.379 4.699 4.320 -0.001 0.000 0.269 104 A C 0.687 178.297 177.584 0.043 0.000 1.109 104 A CA -0.595 51.458 52.037 0.026 0.000 0.800 104 A CB -0.097 18.913 19.000 0.016 0.000 1.045 104 A HN 0.870 nan 8.150 nan 0.000 0.489 105 D N 1.688 122.110 120.400 0.038 0.000 2.117 105 D HA -0.009 4.631 4.640 -0.001 0.000 0.198 105 D C 1.224 177.533 176.300 0.015 0.000 0.982 105 D CA 1.973 55.993 54.000 0.033 0.000 0.828 105 D CB -0.114 40.672 40.800 -0.023 0.000 0.967 105 D HN 0.621 nan 8.370 nan 0.000 0.464 106 A N 1.173 123.996 122.820 0.005 0.000 3.091 106 A HA 0.440 4.759 4.320 -0.001 0.000 0.264 106 A C 0.270 177.876 177.584 0.037 0.000 1.673 106 A CA -0.379 51.663 52.037 0.009 0.000 1.362 106 A CB -0.639 18.361 19.000 -0.001 0.000 1.137 106 A HN 0.042 nan 8.150 nan 0.000 0.617 107 V N -1.595 118.354 119.914 0.058 0.000 3.074 107 V HA 0.662 4.781 4.120 -0.001 0.000 0.314 107 V C -0.033 176.122 176.094 0.102 0.000 1.117 107 V CA -1.465 60.878 62.300 0.071 0.000 1.014 107 V CB 1.557 33.417 31.823 0.061 0.000 1.057 107 V HN 0.589 nan 8.190 nan 0.000 0.438 108 R N 1.515 122.082 120.500 0.112 0.000 2.216 108 R HA 0.591 4.931 4.340 -0.001 0.000 0.332 108 R C -1.231 175.170 176.300 0.167 0.000 1.056 108 R CA 0.183 56.371 56.100 0.147 0.000 0.901 108 R CB 0.106 30.499 30.300 0.154 0.000 1.039 108 R HN 1.018 nan 8.270 nan 0.000 0.456 109 D N 3.764 124.289 120.400 0.209 0.000 2.783 109 D HA 0.226 4.866 4.640 -0.001 0.000 0.253 109 D C -2.854 173.621 176.300 0.290 0.000 1.206 109 D CA -1.161 52.979 54.000 0.234 0.000 0.740 109 D CB 1.905 42.804 40.800 0.165 0.000 1.313 109 D HN 0.219 nan 8.370 nan 0.000 0.427 110 P HA 0.324 nan 4.420 nan 0.000 0.271 110 P C -0.683 176.810 177.300 0.321 0.000 1.233 110 P CA -0.390 62.924 63.100 0.355 0.000 0.789 110 P CB 0.506 32.457 31.700 0.418 0.000 0.951 111 R N 0.762 121.474 120.500 0.354 0.000 2.562 111 R HA 0.538 4.878 4.340 -0.001 0.000 0.298 111 R C 0.399 176.917 176.300 0.363 0.000 0.961 111 R CA -0.712 55.605 56.100 0.363 0.000 0.881 111 R CB 1.335 31.888 30.300 0.421 0.000 1.159 111 R HN 0.617 nan 8.270 nan 0.000 0.450 112 G N 0.957 109.978 108.800 0.368 0.000 2.483 112 G HA2 0.295 4.255 3.960 -0.001 0.000 0.248 112 G HA3 0.295 4.255 3.960 -0.001 0.000 0.248 112 G C -0.905 174.037 174.900 0.070 0.000 1.248 112 G CA -0.073 45.160 45.100 0.222 0.000 0.838 112 G HN 0.461 nan 8.290 nan 0.000 0.566 113 F N 2.110 121.886 119.950 -0.290 0.000 2.708 113 F HA 0.553 5.080 4.527 -0.001 0.000 0.344 113 F C 0.410 175.670 175.800 -0.900 0.000 1.447 113 F CA -1.033 56.680 58.000 -0.479 0.000 1.140 113 F CB 0.607 39.412 39.000 -0.325 0.000 1.657 113 F HN 0.651 nan 8.300 nan 0.000 0.598 114 A N 4.349 126.549 122.820 -1.034 0.000 2.301 114 A HA 0.786 5.106 4.320 -0.001 0.000 0.298 114 A C -0.505 176.099 177.584 -1.632 0.000 1.185 114 A CA -0.247 50.955 52.037 -1.393 0.000 0.830 114 A CB 0.478 18.313 19.000 -1.942 0.000 1.112 114 A HN 0.589 nan 8.150 nan 0.000 0.508 115 M N 2.480 121.300 119.600 -1.300 0.000 2.327 115 M HA 0.400 4.879 4.480 -0.001 0.000 0.298 115 M C -0.474 175.394 176.300 -0.720 0.000 1.065 115 M CA -0.215 54.310 55.300 -1.292 0.000 0.916 115 M CB 2.455 34.070 32.600 -1.643 0.000 1.630 115 M HN 0.704 nan 8.290 nan 0.000 0.442 116 K N 3.212 123.265 120.400 -0.577 0.000 2.502 116 K HA 0.480 4.800 4.320 -0.001 0.000 0.254 116 K C -2.136 173.985 176.600 -0.800 0.000 0.947 116 K CA -0.415 55.551 56.287 -0.534 0.000 0.834 116 K CB 1.200 33.437 32.500 -0.439 0.000 1.112 116 K HN 0.627 nan 8.250 nan 0.000 0.427 117 Y N 3.119 123.200 120.300 -0.366 0.000 2.331 117 Y HA 0.255 4.804 4.550 -0.001 0.000 0.338 117 Y C -0.708 175.105 175.900 -0.144 0.000 0.976 117 Y CA -0.794 57.196 58.100 -0.184 0.000 1.137 117 Y CB 0.974 39.412 38.460 -0.037 0.000 1.172 117 Y HN 0.421 nan 8.280 nan 0.000 0.478 118 Y N 2.154 122.555 120.300 0.169 0.000 2.632 118 Y HA 0.179 4.728 4.550 -0.001 0.000 0.336 118 Y C 1.008 176.973 175.900 0.109 0.000 1.237 118 Y CA -0.972 57.188 58.100 0.100 0.000 1.595 118 Y CB -0.235 38.262 38.460 0.062 0.000 1.508 118 Y HN 0.540 nan 8.280 nan 0.000 0.480 119 T N -2.440 112.243 114.554 0.216 0.000 2.847 119 T HA 0.196 4.546 4.350 -0.001 0.000 0.279 119 T C 1.015 175.777 174.700 0.103 0.000 0.984 119 T CA -0.650 61.532 62.100 0.136 0.000 0.988 119 T CB 1.087 69.995 68.868 0.066 0.000 1.040 119 T HN 0.612 nan 8.240 nan 0.000 0.528 120 E N -0.073 120.168 120.200 0.067 0.000 2.347 120 E HA -0.014 4.335 4.350 -0.001 0.000 0.196 120 E C 1.007 177.637 176.600 0.049 0.000 1.008 120 E CA 0.705 57.139 56.400 0.056 0.000 0.852 120 E CB 0.127 29.851 29.700 0.041 0.000 0.783 120 E HN 0.712 nan 8.360 nan 0.000 0.505 121 E N 0.278 120.499 120.200 0.035 0.000 2.736 121 E HA 0.286 4.635 4.350 -0.001 0.000 0.208 121 E C -0.125 176.496 176.600 0.036 0.000 0.996 121 E CA -0.278 56.140 56.400 0.029 0.000 1.104 121 E CB 1.196 30.895 29.700 -0.001 0.000 1.111 121 E HN 0.194 nan 8.360 nan 0.000 0.455 122 G N 1.349 110.184 108.800 0.059 0.000 2.406 122 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.680 122 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.680 122 G C -1.069 173.885 174.900 0.089 0.000 1.338 122 G CA -1.195 43.944 45.100 0.064 0.000 0.941 122 G HN 0.055 nan 8.290 nan 0.000 0.633 123 N N -0.066 118.677 118.700 0.071 0.000 2.442 123 N HA 0.342 5.082 4.740 -0.001 0.000 0.265 123 N C -0.476 175.106 175.510 0.120 0.000 1.138 123 N CA -0.103 52.982 53.050 0.058 0.000 0.956 123 N CB 0.807 39.275 38.487 -0.031 0.000 1.067 123 N HN 0.590 nan 8.380 nan 0.000 0.474 124 W N 3.734 124.999 121.300 -0.059 0.000 2.342 124 W HA 0.276 4.936 4.660 -0.001 0.000 0.310 124 W C -1.006 175.486 176.519 -0.045 0.000 1.128 124 W CA -0.925 56.386 57.345 -0.057 0.000 1.322 124 W CB 0.257 29.662 29.460 -0.092 0.000 1.251 124 W HN 0.350 nan 8.180 nan 0.000 0.439 125 D N 6.215 126.556 120.400 -0.099 0.000 2.317 125 D HA 0.166 4.806 4.640 -0.001 0.000 0.234 125 D C -0.926 175.070 176.300 -0.506 0.000 1.112 125 D CA -0.344 53.493 54.000 -0.273 0.000 0.840 125 D CB 1.758 42.521 40.800 -0.061 0.000 1.078 125 D HN 0.317 nan 8.370 nan 0.000 0.486 126 L N 3.986 124.727 121.223 -0.803 0.000 2.301 126 L HA 0.248 4.588 4.340 -0.001 0.000 0.278 126 L C -0.930 175.568 176.870 -0.619 0.000 1.022 126 L CA -0.673 53.690 54.840 -0.796 0.000 0.854 126 L CB 1.295 42.677 42.059 -1.129 0.000 1.226 126 L HN 0.078 nan 8.230 nan 0.000 0.429 127 V N 5.860 125.512 119.914 -0.437 0.000 2.258 127 V HA 0.589 4.709 4.120 -0.001 0.000 0.258 127 V C 0.984 176.865 176.094 -0.355 0.000 1.121 127 V CA -0.074 61.948 62.300 -0.463 0.000 0.942 127 V CB -0.018 31.539 31.823 -0.443 0.000 1.170 127 V HN 0.821 nan 8.190 nan 0.000 0.487 128 G N 3.076 111.639 108.800 -0.395 0.000 2.613 128 G HA2 0.612 4.571 3.960 -0.001 0.000 0.303 128 G HA3 0.612 4.571 3.960 -0.001 0.000 0.303 128 G C -0.688 174.115 174.900 -0.162 0.000 1.312 128 G CA -0.552 44.394 45.100 -0.257 0.000 1.036 128 G HN 0.497 nan 8.290 nan 0.000 0.513 129 N N -1.163 117.495 118.700 -0.070 0.000 2.697 129 N HA 0.206 4.945 4.740 -0.001 0.000 0.272 129 N C 0.261 175.864 175.510 0.155 0.000 1.381 129 N CA -0.744 52.351 53.050 0.076 0.000 0.797 129 N CB 1.478 40.004 38.487 0.065 0.000 1.523 129 N HN 0.506 nan 8.380 nan 0.000 0.518 130 N N -1.039 117.834 118.700 0.289 0.000 2.421 130 N HA -0.008 4.731 4.740 -0.001 0.000 0.201 130 N C -0.449 175.333 175.510 0.452 0.000 1.198 130 N CA 0.114 53.425 53.050 0.434 0.000 0.838 130 N CB -0.000 38.789 38.487 0.504 0.000 1.011 130 N HN 0.407 nan 8.380 nan 0.000 0.463 131 T N -0.398 114.135 114.554 -0.034 0.000 2.916 131 T HA 0.379 4.729 4.350 -0.001 0.000 0.305 131 T C -2.479 171.421 174.700 -1.333 0.000 1.119 131 T CA -1.712 59.745 62.100 -1.072 0.000 1.008 131 T CB 2.230 70.388 68.868 -1.184 0.000 1.129 131 T HN -0.185 nan 8.240 nan 0.000 0.480 132 P HA 0.129 nan 4.420 nan 0.000 0.236 132 P C 0.439 177.156 177.300 -0.972 0.000 1.177 132 P CA 0.424 62.629 63.100 -1.492 0.000 0.773 132 P CB -0.042 30.761 31.700 -1.496 0.000 0.878 133 V N -4.689 114.606 119.914 -1.031 0.000 3.158 133 V HA 0.707 4.826 4.120 -0.001 0.000 0.311 133 V C -0.755 175.019 176.094 -0.532 0.000 1.181 133 V CA -1.330 60.509 62.300 -0.768 0.000 1.054 133 V CB 2.176 33.418 31.823 -0.970 0.000 1.085 133 V HN -0.099 nan 8.190 nan 0.000 0.446 134 F N -0.761 118.845 119.950 -0.573 0.000 2.706 134 F HA 0.643 5.170 4.527 -0.001 0.000 0.328 134 F C 0.446 175.968 175.800 -0.463 0.000 1.123 134 F CA -0.982 56.717 58.000 -0.502 0.000 0.978 134 F CB 2.144 41.001 39.000 -0.238 0.000 1.404 134 F HN 0.474 nan 8.300 nan 0.000 0.497 135 F N 1.979 121.406 119.950 -0.873 0.000 2.558 135 F HA 0.170 4.696 4.527 -0.001 0.000 0.298 135 F C 0.384 176.006 175.800 -0.296 0.000 1.119 135 F CA 0.485 58.096 58.000 -0.649 0.000 1.451 135 F CB -0.039 38.356 39.000 -1.008 0.000 1.091 135 F HN 0.094 nan 8.300 nan 0.000 0.563 136 I N -2.286 118.330 120.570 0.076 0.000 2.969 136 I HA 0.484 4.653 4.170 -0.001 0.000 0.307 136 I C 0.351 176.520 176.117 0.086 0.000 1.149 136 I CA -1.085 60.284 61.300 0.114 0.000 1.008 136 I CB 2.385 40.550 38.000 0.275 0.000 1.232 136 I HN -0.053 nan 8.210 nan 0.000 0.435 137 R N 0.413 120.891 120.500 -0.036 0.000 2.531 137 R HA 0.399 4.739 4.340 -0.001 0.000 0.316 137 R C -0.762 175.549 176.300 0.017 0.000 0.955 137 R CA -0.342 55.700 56.100 -0.098 0.000 1.120 137 R CB 0.475 30.529 30.300 -0.410 0.000 1.361 137 R HN 0.697 nan 8.270 nan 0.000 0.534 138 D N 0.403 120.852 120.400 0.082 0.000 2.757 138 D HA 0.323 4.963 4.640 -0.001 0.000 0.249 138 D C 0.524 176.921 176.300 0.161 0.000 1.168 138 D CA -0.413 53.683 54.000 0.159 0.000 0.870 138 D CB 2.290 43.206 40.800 0.193 0.000 1.411 138 D HN 0.049 nan 8.370 nan 0.000 0.525 139 A N 4.180 127.081 122.820 0.134 0.000 2.076 139 A HA -0.160 4.160 4.320 -0.001 0.000 0.220 139 A C 2.127 179.816 177.584 0.174 0.000 1.160 139 A CA 0.840 52.957 52.037 0.134 0.000 0.653 139 A CB -0.494 18.546 19.000 0.067 0.000 0.801 139 A HN 0.757 nan 8.150 nan 0.000 0.455 140 I N -1.172 119.485 120.570 0.145 0.000 2.567 140 I HA -0.181 3.989 4.170 -0.001 0.000 0.257 140 I C 1.334 177.539 176.117 0.147 0.000 1.184 140 I CA 1.133 62.509 61.300 0.126 0.000 1.451 140 I CB 0.056 38.110 38.000 0.090 0.000 1.089 140 I HN 0.097 nan 8.210 nan 0.000 0.441 141 K N 0.005 120.525 120.400 0.200 0.000 2.459 141 K HA -0.058 4.262 4.320 -0.001 0.000 0.193 141 K C 1.631 178.380 176.600 0.248 0.000 1.030 141 K CA 0.554 56.986 56.287 0.241 0.000 1.026 141 K CB -0.550 32.145 32.500 0.326 0.000 0.809 141 K HN 0.324 nan 8.250 nan 0.000 0.504 142 F N 2.769 122.788 119.950 0.115 0.000 2.095 142 F HA -0.146 4.380 4.527 -0.001 0.000 0.298 142 F C -0.890 174.895 175.800 -0.026 0.000 1.104 142 F CA 1.408 59.483 58.000 0.124 0.000 1.232 142 F CB -0.601 38.459 39.000 0.100 0.000 0.987 142 F HN 0.058 nan 8.300 nan 0.000 0.475 143 P HA -0.149 nan 4.420 nan 0.000 0.216 143 P C 1.008 177.876 177.300 -0.720 0.000 1.150 143 P CA 1.817 64.630 63.100 -0.478 0.000 0.837 143 P CB -0.077 31.415 31.700 -0.347 0.000 0.786 144 D N -1.246 118.898 120.400 -0.427 0.000 2.097 144 D HA -0.160 4.480 4.640 -0.001 0.000 0.197 144 D C 1.852 177.707 176.300 -0.741 0.000 0.984 144 D CA 1.028 54.782 54.000 -0.410 0.000 0.826 144 D CB -0.852 39.895 40.800 -0.089 0.000 0.973 144 D HN 0.182 nan 8.370 nan 0.000 0.460 145 F N 1.678 121.009 119.950 -1.033 0.000 2.095 145 F HA -0.223 4.304 4.527 -0.001 0.000 0.298 145 F C 2.191 177.472 175.800 -0.865 0.000 1.104 145 F CA 1.179 58.382 58.000 -1.328 0.000 1.232 145 F CB 0.022 38.581 39.000 -0.735 0.000 0.987 145 F HN -0.179 nan 8.300 nan 0.000 0.475 146 I N 0.459 120.411 120.570 -1.031 0.000 2.252 146 I HA -0.282 3.888 4.170 -0.001 0.000 0.245 146 I C 2.379 178.122 176.117 -0.623 0.000 1.102 146 I CA 1.620 62.345 61.300 -0.959 0.000 1.385 146 I CB -1.793 35.709 38.000 -0.831 0.000 1.064 146 I HN 0.347 nan 8.210 nan 0.000 0.414 147 H N 0.450 119.171 119.070 -0.580 0.000 2.353 147 H HA -0.178 4.378 4.556 -0.001 0.000 0.298 147 H C 2.249 177.285 175.328 -0.485 0.000 1.103 147 H CA 1.945 57.732 56.048 -0.435 0.000 1.293 147 H CB 0.084 29.653 29.762 -0.322 0.000 1.372 147 H HN 0.437 nan 8.280 nan 0.000 0.501 148 T N -1.156 113.094 114.554 -0.508 0.000 2.951 148 T HA -0.097 4.252 4.350 -0.001 0.000 0.268 148 T C 1.796 176.107 174.700 -0.648 0.000 1.073 148 T CA 0.634 62.407 62.100 -0.545 0.000 1.134 148 T CB 0.104 68.618 68.868 -0.590 0.000 0.884 148 T HN 0.234 nan 8.240 nan 0.000 0.479 149 Q N 0.791 120.106 119.800 -0.809 0.000 2.389 149 Q HA 0.235 4.574 4.340 -0.001 0.000 0.204 149 Q C 1.129 176.840 176.000 -0.480 0.000 0.944 149 Q CA 0.720 56.079 55.803 -0.739 0.000 0.908 149 Q CB 0.206 28.384 28.738 -0.933 0.000 1.002 149 Q HN 0.656 nan 8.270 nan 0.000 0.493 150 K N 0.176 120.332 120.400 -0.408 0.000 2.385 150 K HA 0.373 4.693 4.320 -0.001 0.000 0.274 150 K C 0.220 176.669 176.600 -0.252 0.000 0.981 150 K CA -0.709 55.405 56.287 -0.288 0.000 1.400 150 K CB 0.500 32.854 32.500 -0.243 0.000 2.019 150 K HN -0.145 nan 8.250 nan 0.000 0.855 151 R N 1.722 122.097 120.500 -0.208 0.000 2.404 151 R HA 0.102 4.442 4.340 -0.001 0.000 0.291 151 R C -0.421 175.773 176.300 -0.177 0.000 1.025 151 R CA -0.585 55.410 56.100 -0.175 0.000 0.991 151 R CB 0.671 30.888 30.300 -0.139 0.000 1.053 151 R HN 0.546 nan 8.270 nan 0.000 0.479 152 D N 3.803 124.115 120.400 -0.147 0.000 2.533 152 D HA -0.037 4.603 4.640 -0.001 0.000 0.236 152 D C -1.319 174.907 176.300 -0.123 0.000 1.137 152 D CA -1.044 52.881 54.000 -0.125 0.000 0.867 152 D CB 1.117 41.865 40.800 -0.087 0.000 1.170 152 D HN 0.278 nan 8.370 nan 0.000 0.474 153 P HA -0.121 nan 4.420 nan 0.000 0.226 153 P C 0.992 178.238 177.300 -0.090 0.000 1.153 153 P CA 0.961 63.983 63.100 -0.130 0.000 0.777 153 P CB 0.362 31.976 31.700 -0.144 0.000 0.794 154 Q N 0.241 119.997 119.800 -0.072 0.000 2.263 154 Q HA -0.036 4.304 4.340 -0.001 0.000 0.196 154 Q C 2.019 177.990 176.000 -0.048 0.000 0.965 154 Q CA 1.729 57.501 55.803 -0.052 0.000 0.851 154 Q CB -0.238 28.476 28.738 -0.040 0.000 0.948 154 Q HN 0.193 nan 8.270 nan 0.000 0.516 155 T N -1.982 112.544 114.554 -0.048 0.000 3.067 155 T HA 0.007 4.357 4.350 -0.001 0.000 0.261 155 T C 0.741 175.412 174.700 -0.048 0.000 1.110 155 T CA 0.806 62.882 62.100 -0.040 0.000 1.113 155 T CB -0.136 68.712 68.868 -0.032 0.000 0.917 155 T HN 0.517 nan 8.240 nan 0.000 0.499 156 N N 0.168 118.829 118.700 -0.064 0.000 2.714 156 N HA -0.124 4.616 4.740 -0.001 0.000 0.250 156 N C -0.910 174.557 175.510 -0.072 0.000 1.117 156 N CA 0.545 53.551 53.050 -0.072 0.000 0.719 156 N CB -1.977 36.474 38.487 -0.059 0.000 1.081 156 N HN 0.672 nan 8.380 nan 0.000 0.557 157 L N -0.482 120.696 121.223 -0.074 0.000 2.330 157 L HA 0.667 5.007 4.340 -0.001 0.000 0.271 157 L C -1.860 174.946 176.870 -0.107 0.000 1.013 157 L CA -2.165 52.631 54.840 -0.074 0.000 0.816 157 L CB 1.370 43.399 42.059 -0.050 0.000 1.287 157 L HN -0.127 nan 8.230 nan 0.000 0.435 158 P HA 0.033 nan 4.420 nan 0.000 0.268 158 P C -1.148 176.047 177.300 -0.175 0.000 1.208 158 P CA -0.124 62.861 63.100 -0.192 0.000 0.777 158 P CB 0.405 31.971 31.700 -0.223 0.000 0.875 159 N N 0.797 119.367 118.700 -0.216 0.000 2.533 159 N HA 0.116 4.856 4.740 -0.001 0.000 0.289 159 N C 0.288 175.721 175.510 -0.127 0.000 1.103 159 N CA -0.275 52.708 53.050 -0.112 0.000 0.877 159 N CB 0.433 38.873 38.487 -0.079 0.000 1.419 159 N HN 0.284 nan 8.380 nan 0.000 0.517 160 H N 0.413 119.481 119.070 -0.003 0.000 2.423 160 H HA 0.028 4.583 4.556 -0.001 0.000 0.297 160 H C 0.049 175.498 175.328 0.202 0.000 1.075 160 H CA 1.102 57.217 56.048 0.112 0.000 1.342 160 H CB 0.279 30.190 29.762 0.248 0.000 1.395 160 H HN 0.563 nan 8.280 nan 0.000 0.530 164 W N 1.157 122.433 121.300 -0.040 0.000 2.737 164 W HA 0.114 4.774 4.660 -0.001 0.000 0.262 164 W C 1.966 178.555 176.519 0.116 0.000 1.282 164 W CA 1.097 58.532 57.345 0.149 0.000 1.386 164 W CB 0.112 29.699 29.460 0.212 0.000 1.099 164 W HN 0.361 nan 8.180 nan 0.000 0.621 165 D N 0.219 120.766 120.400 0.245 0.000 2.123 165 D HA -0.259 4.380 4.640 -0.001 0.000 0.196 165 D C 1.792 178.173 176.300 0.134 0.000 0.992 165 D CA 1.372 55.462 54.000 0.150 0.000 0.833 165 D CB -0.393 40.453 40.800 0.076 0.000 0.954 165 D HN 0.128 nan 8.370 nan 0.000 0.455 166 F N -0.457 119.469 119.950 -0.040 0.000 2.060 166 F HA -0.099 4.428 4.527 -0.001 0.000 0.295 166 F C 1.952 177.812 175.800 0.100 0.000 1.120 166 F CA 1.273 59.244 58.000 -0.048 0.000 1.205 166 F CB -0.274 38.609 39.000 -0.195 0.000 0.986 166 F HN 0.005 nan 8.300 nan 0.000 0.470 167 W N 1.034 122.387 121.300 0.089 0.000 2.363 167 W HA -0.158 4.502 4.660 -0.001 0.000 0.296 167 W C 3.043 179.591 176.519 0.050 0.000 1.212 167 W CA 1.691 59.050 57.345 0.025 0.000 1.260 167 W CB -1.745 27.750 29.460 0.059 0.000 1.131 167 W HN 0.261 nan 8.180 nan 0.000 0.530 168 S N -0.337 115.591 115.700 0.380 0.000 2.423 168 S HA -0.125 4.344 4.470 -0.001 0.000 0.231 168 S C 1.414 176.148 174.600 0.223 0.000 1.014 168 S CA 1.122 59.505 58.200 0.305 0.000 0.965 168 S CB -0.605 62.716 63.200 0.201 0.000 0.785 168 S HN 0.223 nan 8.310 nan 0.000 0.495 169 N N 0.659 119.384 118.700 0.041 0.000 2.353 169 N HA 0.171 4.910 4.740 -0.001 0.000 0.185 169 N C -0.572 174.805 175.510 -0.222 0.000 1.098 169 N CA 0.323 53.334 53.050 -0.065 0.000 0.872 169 N CB 1.009 39.443 38.487 -0.088 0.000 0.970 169 N HN 0.264 nan 8.380 nan 0.000 0.467 170 V N 3.131 122.860 119.914 -0.307 0.000 2.384 170 V HA 0.181 4.301 4.120 -0.001 0.000 0.257 170 V C -1.747 174.093 176.094 -0.424 0.000 0.969 170 V CA -0.944 61.098 62.300 -0.431 0.000 0.910 170 V CB 1.968 33.398 31.823 -0.655 0.000 1.150 170 V HN -0.050 nan 8.190 nan 0.000 0.481 171 P HA -0.151 nan 4.420 nan 0.000 0.222 171 P C 1.360 178.188 177.300 -0.786 0.000 1.147 171 P CA 0.985 63.586 63.100 -0.832 0.000 0.790 171 P CB 0.385 31.381 31.700 -1.172 0.000 0.780 172 E N 1.119 120.807 120.200 -0.852 0.000 2.331 172 E HA -0.140 4.210 4.350 -0.001 0.000 0.199 172 E C 1.540 177.993 176.600 -0.245 0.000 1.008 172 E CA 1.470 57.616 56.400 -0.423 0.000 0.843 172 E CB -1.080 28.439 29.700 -0.302 0.000 0.761 172 E HN 0.348 nan 8.360 nan 0.000 0.507 173 S N 0.508 116.067 115.700 -0.236 0.000 2.547 173 S HA -0.088 4.382 4.470 -0.001 0.000 0.235 173 S C 1.880 176.384 174.600 -0.161 0.000 0.980 173 S CA 0.503 58.618 58.200 -0.142 0.000 0.941 173 S CB -0.374 62.813 63.200 -0.021 0.000 0.763 173 S HN 0.204 nan 8.310 nan 0.000 0.532 174 L N 0.839 121.990 121.223 -0.119 0.000 2.042 174 L HA -0.030 4.310 4.340 -0.001 0.000 0.210 174 L C 2.254 179.199 176.870 0.126 0.000 1.076 174 L CA 1.768 56.614 54.840 0.010 0.000 0.749 174 L CB -1.282 40.818 42.059 0.068 0.000 0.893 174 L HN 0.342 nan 8.230 nan 0.000 0.432 175 Y N 0.324 120.589 120.300 -0.058 0.000 2.053 175 Y HA -0.328 4.222 4.550 -0.001 0.000 0.277 175 Y C 2.839 178.635 175.900 -0.174 0.000 1.159 175 Y CA 2.276 60.335 58.100 -0.069 0.000 1.125 175 Y CB -0.817 37.549 38.460 -0.157 0.000 0.969 175 Y HN 0.424 nan 8.280 nan 0.000 0.492 176 Q N -0.144 119.522 119.800 -0.223 0.000 2.224 176 Q HA -0.086 4.254 4.340 -0.001 0.000 0.203 176 Q C 2.147 177.909 176.000 -0.395 0.000 0.970 176 Q CA 1.609 57.046 55.803 -0.609 0.000 0.865 176 Q CB -0.619 27.303 28.738 -1.361 0.000 0.922 176 Q HN 0.350 nan 8.270 nan 0.000 0.445 177 V N 0.039 119.813 119.914 -0.234 0.000 2.332 177 V HA -0.288 3.831 4.120 -0.001 0.000 0.248 177 V C 2.094 178.295 176.094 0.177 0.000 1.055 177 V CA 2.235 64.459 62.300 -0.127 0.000 1.038 177 V CB -0.947 30.684 31.823 -0.320 0.000 0.651 177 V HN 0.456 nan 8.190 nan 0.000 0.450 178 T N -1.083 113.660 114.554 0.315 0.000 2.777 178 T HA -0.212 4.138 4.350 -0.001 0.000 0.266 178 T C 1.551 176.521 174.700 0.450 0.000 1.040 178 T CA 1.548 63.934 62.100 0.477 0.000 1.141 178 T CB -0.301 68.929 68.868 0.604 0.000 0.868 178 T HN 0.675 nan 8.240 nan 0.000 0.444 179 W N 2.229 123.605 121.300 0.127 0.000 2.354 179 W HA 0.021 4.680 4.660 -0.000 0.000 0.315 179 W C 1.257 177.824 176.519 0.080 0.000 1.206 179 W CA 0.548 57.913 57.345 0.033 0.000 1.290 179 W CB -0.822 28.474 29.460 -0.274 0.000 1.152 179 W HN -0.003 nan 8.180 nan 0.000 0.489 183 D N 0.778 121.035 120.400 -0.238 0.000 2.190 183 D HA -0.054 4.585 4.640 -0.001 0.000 0.200 183 D C 1.851 178.060 176.300 -0.152 0.000 0.992 183 D CA 0.982 54.783 54.000 -0.332 0.000 0.854 183 D CB -0.231 40.177 40.800 -0.652 0.000 0.936 183 D HN 0.350 nan 8.370 nan 0.000 0.462 184 R N 0.312 120.694 120.500 -0.197 0.000 2.159 184 R HA -0.066 4.274 4.340 -0.001 0.000 0.237 184 R C 2.238 178.578 176.300 0.067 0.000 1.131 184 R CA 0.964 56.978 56.100 -0.143 0.000 0.982 184 R CB -1.008 28.917 30.300 -0.625 0.000 0.868 184 R HN 0.243 nan 8.270 nan 0.000 0.453 185 G N 0.934 109.781 108.800 0.079 0.000 2.448 185 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.219 185 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.219 185 G C 0.821 175.827 174.900 0.176 0.000 1.127 185 G CA 0.331 45.534 45.100 0.173 0.000 0.766 185 G HN 0.269 nan 8.290 nan 0.000 0.552 186 I N 1.939 122.598 120.570 0.148 0.000 2.563 186 I HA 0.258 4.428 4.170 -0.001 0.000 0.276 186 I C -2.530 173.678 176.117 0.153 0.000 1.074 186 I CA -2.189 59.198 61.300 0.145 0.000 1.124 186 I CB 2.428 40.502 38.000 0.122 0.000 1.225 186 I HN -0.139 nan 8.210 nan 0.000 0.482 187 P HA 0.078 nan 4.420 nan 0.000 0.272 187 P C 0.506 177.860 177.300 0.090 0.000 1.223 187 P CA -0.352 62.846 63.100 0.163 0.000 0.784 187 P CB 1.475 33.306 31.700 0.218 0.000 0.923 188 K N 1.064 121.502 120.400 0.064 0.000 2.103 188 K HA -0.091 4.228 4.320 -0.001 0.000 0.207 188 K C 0.649 177.263 176.600 0.023 0.000 1.048 188 K CA 1.524 57.801 56.287 -0.018 0.000 0.930 188 K CB 0.015 32.405 32.500 -0.183 0.000 0.716 188 K HN 0.718 nan 8.250 nan 0.000 0.444 189 S N -3.178 112.587 115.700 0.109 0.000 2.636 189 S HA 0.155 4.624 4.470 -0.001 0.000 0.266 189 S C 0.393 175.018 174.600 0.042 0.000 1.147 189 S CA -0.929 57.272 58.200 0.002 0.000 0.815 189 S CB -0.333 62.931 63.200 0.107 0.000 1.119 189 S HN 0.082 nan 8.310 nan 0.000 0.470 190 F N 1.008 120.950 119.950 -0.013 0.000 2.269 190 F HA 0.032 4.558 4.527 -0.001 0.000 0.301 190 F C 2.579 178.289 175.800 -0.150 0.000 1.082 190 F CA 0.701 58.558 58.000 -0.238 0.000 1.360 190 F CB -0.111 38.540 39.000 -0.581 0.000 1.041 190 F HN 0.398 nan 8.300 nan 0.000 0.512 191 R N -0.730 119.801 120.500 0.052 0.000 2.276 191 R HA -0.036 4.303 4.340 -0.001 0.000 0.203 191 R C 0.164 176.228 176.300 -0.393 0.000 1.017 191 R CA 0.705 56.694 56.100 -0.185 0.000 1.010 191 R CB -0.321 29.771 30.300 -0.346 0.000 0.900 191 R HN 0.389 nan 8.270 nan 0.000 0.469 192 H N -0.057 119.071 119.070 0.098 0.000 2.472 192 H HA 0.235 4.790 4.556 -0.001 0.000 0.287 192 H C -0.072 175.365 175.328 0.181 0.000 1.112 192 H CA -0.358 55.742 56.048 0.086 0.000 1.021 192 H CB 0.283 30.070 29.762 0.042 0.000 1.635 192 H HN 0.087 nan 8.280 nan 0.000 0.559 193 M N -1.579 118.244 119.600 0.372 0.000 2.550 193 M HA 0.534 5.013 4.480 -0.001 0.000 0.292 193 M C -1.549 175.114 176.300 0.604 0.000 1.221 193 M CA -1.060 54.509 55.300 0.447 0.000 0.873 193 M CB 2.814 35.690 32.600 0.459 0.000 1.727 193 M HN -0.237 nan 8.290 nan 0.000 0.459 194 D N 0.932 121.615 120.400 0.472 0.000 2.432 194 D HA 0.750 5.389 4.640 -0.001 0.000 0.258 194 D C -0.311 175.946 176.300 -0.071 0.000 1.146 194 D CA 0.071 54.255 54.000 0.306 0.000 1.015 194 D CB 1.805 42.671 40.800 0.110 0.000 1.107 194 D HN 0.881 nan 8.370 nan 0.000 0.529 195 G N -0.716 107.605 108.800 -0.799 0.000 2.574 195 G HA2 0.657 4.617 3.960 -0.001 0.000 0.299 195 G HA3 0.657 4.617 3.960 -0.001 0.000 0.299 195 G C -1.611 172.662 174.900 -1.046 0.000 1.298 195 G CA -0.556 43.645 45.100 -1.498 0.000 0.952 195 G HN 0.260 nan 8.290 nan 0.000 0.477 196 F N -0.898 118.809 119.950 -0.405 0.000 2.628 196 F HA 0.481 5.008 4.527 -0.001 0.000 0.309 196 F C 1.144 176.833 175.800 -0.184 0.000 1.108 196 F CA -0.352 57.514 58.000 -0.225 0.000 0.971 196 F CB 2.239 41.035 39.000 -0.339 0.000 1.279 196 F HN 0.648 nan 8.300 nan 0.000 0.441 197 G N 0.282 109.182 108.800 0.167 0.000 2.443 197 G HA2 0.092 4.051 3.960 -0.001 0.000 0.219 197 G HA3 0.092 4.051 3.960 -0.001 0.000 0.219 197 G C 0.936 175.898 174.900 0.104 0.000 1.131 197 G CA 1.054 46.292 45.100 0.230 0.000 0.775 197 G HN 0.752 nan 8.290 nan 0.000 0.547 198 S N -0.967 114.685 115.700 -0.079 0.000 1.577 198 S HA -0.241 4.229 4.470 -0.001 0.000 0.240 198 S C 0.798 175.173 174.600 -0.375 0.000 0.755 198 S CA 1.370 59.355 58.200 -0.359 0.000 1.398 198 S CB -1.272 61.617 63.200 -0.517 0.000 1.552 198 S HN 0.692 nan 8.310 nan 0.000 0.510 199 H N 2.604 121.597 119.070 -0.128 0.000 2.690 199 H HA 0.306 4.862 4.556 -0.001 0.000 0.365 199 H C 0.498 175.647 175.328 -0.297 0.000 1.142 199 H CA 0.803 56.682 56.048 -0.283 0.000 1.417 199 H CB 0.007 29.449 29.762 -0.533 0.000 1.446 199 H HN 0.390 nan 8.280 nan 0.000 0.599 200 T N 3.903 118.364 114.554 -0.155 0.000 2.888 200 T HA 0.154 4.503 4.350 -0.001 0.000 0.301 200 T C 0.275 174.904 174.700 -0.119 0.000 1.001 200 T CA 0.339 62.393 62.100 -0.076 0.000 1.147 200 T CB -0.164 68.753 68.868 0.081 0.000 0.931 200 T HN 0.236 nan 8.240 nan 0.000 0.541 201 F N 0.641 120.773 119.950 0.303 0.000 2.697 201 F HA 0.645 5.171 4.527 -0.001 0.000 0.386 201 F C 0.809 176.877 175.800 0.446 0.000 1.154 201 F CA -0.982 57.253 58.000 0.391 0.000 1.108 201 F CB 1.256 40.536 39.000 0.467 0.000 1.429 201 F HN 0.520 nan 8.300 nan 0.000 0.509 202 S N 0.489 116.514 115.700 0.541 0.000 2.542 202 S HA 0.830 5.300 4.470 -0.001 0.000 0.293 202 S C -1.343 173.358 174.600 0.168 0.000 1.089 202 S CA -0.816 57.546 58.200 0.270 0.000 0.961 202 S CB 1.472 64.706 63.200 0.057 0.000 1.062 202 S HN 0.513 nan 8.310 nan 0.000 0.483 203 L N 2.267 123.557 121.223 0.111 0.000 2.334 203 L HA 0.636 4.975 4.340 -0.001 0.000 0.276 203 L C -0.841 176.107 176.870 0.131 0.000 1.014 203 L CA -1.028 53.885 54.840 0.121 0.000 0.815 203 L CB 1.525 43.662 42.059 0.130 0.000 1.268 203 L HN 0.568 nan 8.230 nan 0.000 0.428 204 I N 2.410 123.035 120.570 0.092 0.000 2.466 204 I HA 0.300 4.470 4.170 -0.001 0.000 0.289 204 I C -0.449 175.733 176.117 0.109 0.000 1.026 204 I CA -0.628 60.716 61.300 0.073 0.000 1.078 204 I CB 1.668 39.663 38.000 -0.008 0.000 1.249 204 I HN 0.646 nan 8.210 nan 0.000 0.429 205 N N 4.666 123.460 118.700 0.157 0.000 2.491 205 N HA 0.386 5.126 4.740 -0.001 0.000 0.279 205 N C 0.769 176.318 175.510 0.065 0.000 1.236 205 N CA -0.396 52.729 53.050 0.126 0.000 0.982 205 N CB 0.695 39.292 38.487 0.184 0.000 1.194 205 N HN 0.547 nan 8.380 nan 0.000 0.582 206 A N -0.207 122.639 122.820 0.044 0.000 2.019 206 A HA -0.135 4.184 4.320 -0.001 0.000 0.219 206 A C 1.569 179.167 177.584 0.022 0.000 1.164 206 A CA 1.174 53.226 52.037 0.025 0.000 0.644 206 A CB -0.637 18.372 19.000 0.016 0.000 0.805 206 A HN 0.738 nan 8.150 nan 0.000 0.449 207 K N -1.319 119.100 120.400 0.030 0.000 2.487 207 K HA 0.198 4.518 4.320 -0.001 0.000 0.192 207 K C 1.031 177.638 176.600 0.012 0.000 1.027 207 K CA 0.467 56.766 56.287 0.021 0.000 1.054 207 K CB -0.088 32.428 32.500 0.026 0.000 0.824 207 K HN 0.658 nan 8.250 nan 0.000 0.510 208 G N 2.260 111.069 108.800 0.014 0.000 2.136 208 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.242 208 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.242 208 G C -0.489 174.387 174.900 -0.041 0.000 0.989 208 G CA -0.078 45.017 45.100 -0.008 0.000 0.682 208 G HN 0.408 nan 8.290 nan 0.000 0.522 209 E N -0.062 120.112 120.200 -0.043 0.000 2.331 209 E HA 0.430 4.780 4.350 -0.001 0.000 0.272 209 E C 0.561 176.987 176.600 -0.290 0.000 1.036 209 E CA -0.546 55.743 56.400 -0.184 0.000 0.864 209 E CB 1.038 30.626 29.700 -0.186 0.000 1.035 209 E HN 0.401 nan 8.360 nan 0.000 0.408 210 R N 3.101 123.301 120.500 -0.500 0.000 2.393 210 R HA 0.383 4.723 4.340 -0.001 0.000 0.310 210 R C -1.421 174.331 176.300 -0.913 0.000 0.968 210 R CA -0.394 55.388 56.100 -0.530 0.000 0.867 210 R CB 0.558 30.558 30.300 -0.499 0.000 1.124 210 R HN 0.344 nan 8.270 nan 0.000 0.450 211 F N 2.769 122.524 119.950 -0.325 0.000 2.532 211 F HA 0.442 4.968 4.527 -0.000 0.000 0.321 211 F C -0.604 174.986 175.800 -0.351 0.000 1.089 211 F CA -0.766 57.036 58.000 -0.329 0.000 0.926 211 F CB 1.079 39.987 39.000 -0.153 0.000 1.168 211 F HN 0.454 nan 8.300 nan 0.000 0.459 212 W N 2.189 123.599 121.300 0.183 0.000 2.261 212 W HA 0.612 5.271 4.660 -0.001 0.000 0.323 212 W C -0.474 176.199 176.519 0.258 0.000 1.243 212 W CA -0.795 56.693 57.345 0.238 0.000 1.210 212 W CB 0.983 30.602 29.460 0.266 0.000 1.149 212 W HN 0.297 nan 8.180 nan 0.000 0.562 213 V N 4.038 124.207 119.914 0.424 0.000 2.925 213 V HA 0.501 4.621 4.120 -0.001 0.000 0.311 213 V C -0.973 174.970 176.094 -0.251 0.000 1.104 213 V CA -1.197 61.107 62.300 0.006 0.000 0.954 213 V CB 1.992 33.652 31.823 -0.273 0.000 1.022 213 V HN 0.392 nan 8.190 nan 0.000 0.427 214 K N 5.178 125.303 120.400 -0.459 0.000 2.292 214 K HA 0.534 4.854 4.320 -0.001 0.000 0.257 214 K C -1.430 174.984 176.600 -0.310 0.000 0.940 214 K CA -0.166 55.863 56.287 -0.430 0.000 0.811 214 K CB 1.926 34.116 32.500 -0.517 0.000 1.120 214 K HN 0.534 nan 8.250 nan 0.000 0.428 215 F N 2.349 122.313 119.950 0.023 0.000 2.420 215 F HA 0.327 4.854 4.527 -0.001 0.000 0.342 215 F C 0.939 176.659 175.800 -0.134 0.000 1.113 215 F CA -0.420 57.579 58.000 -0.001 0.000 1.059 215 F CB 1.043 40.085 39.000 0.070 0.000 1.128 215 F HN 0.269 nan 8.300 nan 0.000 0.475 216 H N 3.380 122.401 119.070 -0.082 0.000 2.600 216 H HA 0.389 4.945 4.556 -0.001 0.000 0.357 216 H C -1.462 173.606 175.328 -0.434 0.000 1.106 216 H CA -0.753 55.169 56.048 -0.209 0.000 1.193 216 H CB 2.129 31.774 29.762 -0.194 0.000 1.594 216 H HN 0.429 nan 8.280 nan 0.000 0.526 217 F N 1.997 121.819 119.950 -0.213 0.000 2.434 217 F HA 0.227 4.754 4.527 -0.001 0.000 0.355 217 F C 0.451 176.400 175.800 0.249 0.000 1.115 217 F CA -0.487 57.512 58.000 -0.002 0.000 1.010 217 F CB 0.879 39.750 39.000 -0.214 0.000 1.234 217 F HN 0.441 nan 8.300 nan 0.000 0.439 218 H N 1.258 120.511 119.070 0.305 0.000 2.552 218 H HA 0.156 4.711 4.556 -0.001 0.000 0.311 218 H C 0.346 175.851 175.328 0.295 0.000 1.071 218 H CA -0.685 55.519 56.048 0.259 0.000 1.307 218 H CB 1.611 31.464 29.762 0.151 0.000 1.416 218 H HN 0.473 nan 8.280 nan 0.000 0.464 219 T N 3.580 118.310 114.554 0.294 0.000 2.902 219 T HA -0.029 4.320 4.350 -0.001 0.000 0.301 219 T C 1.349 175.966 174.700 -0.138 0.000 1.012 219 T CA -0.223 61.743 62.100 -0.224 0.000 1.151 219 T CB 0.296 69.058 68.868 -0.176 0.000 0.946 219 T HN 0.615 nan 8.240 nan 0.000 0.542 220 M N 3.673 123.128 119.600 -0.241 0.000 2.561 220 M HA 0.071 4.551 4.480 -0.001 0.000 0.238 220 M C 1.390 177.611 176.300 -0.130 0.000 1.131 220 M CA 0.444 55.677 55.300 -0.111 0.000 1.046 220 M CB 0.084 32.640 32.600 -0.073 0.000 1.532 220 M HN 0.580 nan 8.290 nan 0.000 0.497 221 Q N 0.509 120.182 119.800 -0.213 0.000 2.319 221 Q HA 0.308 4.647 4.340 -0.001 0.000 0.202 221 Q C 0.511 176.536 176.000 0.042 0.000 0.896 221 Q CA 0.231 55.950 55.803 -0.141 0.000 0.942 221 Q CB 0.670 29.186 28.738 -0.370 0.000 1.083 221 Q HN 0.524 nan 8.270 nan 0.000 0.510 222 G N -0.343 108.476 108.800 0.031 0.000 2.777 222 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.686 222 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.686 222 G C -0.710 174.284 174.900 0.157 0.000 1.177 222 G CA -0.700 44.455 45.100 0.091 0.000 0.775 222 G HN 0.041 nan 8.290 nan 0.000 0.613 223 V N 3.289 123.273 119.914 0.117 0.000 2.479 223 V HA 0.453 4.573 4.120 -0.001 0.000 0.281 223 V C 0.777 176.945 176.094 0.123 0.000 1.031 223 V CA 0.539 62.927 62.300 0.146 0.000 1.038 223 V CB 0.857 32.747 31.823 0.111 0.000 0.981 223 V HN 0.743 nan 8.190 nan 0.000 0.478 224 K N 4.503 124.984 120.400 0.134 0.000 2.502 224 K HA 0.577 4.896 4.320 -0.001 0.000 0.257 224 K C -0.982 175.656 176.600 0.063 0.000 0.938 224 K CA -0.878 55.419 56.287 0.016 0.000 0.819 224 K CB 2.600 34.974 32.500 -0.209 0.000 1.333 224 K HN 0.929 nan 8.250 nan 0.000 0.434 225 H N 1.167 120.219 119.070 -0.030 0.000 2.855 225 H HA 0.550 5.106 4.556 -0.001 0.000 0.363 225 H C -1.199 174.115 175.328 -0.024 0.000 1.185 225 H CA -0.988 55.053 56.048 -0.011 0.000 1.174 225 H CB 1.235 30.990 29.762 -0.011 0.000 1.857 225 H HN 0.341 nan 8.280 nan 0.000 0.565 226 L N 1.860 123.132 121.223 0.083 0.000 2.334 226 L HA 0.284 4.624 4.340 -0.001 0.000 0.276 226 L C 0.856 177.845 176.870 0.198 0.000 1.014 226 L CA -0.937 53.930 54.840 0.045 0.000 0.815 226 L CB 2.084 44.164 42.059 0.036 0.000 1.268 226 L HN 0.843 nan 8.230 nan 0.000 0.428 227 T N -2.168 112.479 114.554 0.156 0.000 2.788 227 T HA 0.115 4.465 4.350 -0.001 0.000 0.287 227 T C 1.055 175.816 174.700 0.101 0.000 1.007 227 T CA -0.658 61.534 62.100 0.154 0.000 1.005 227 T CB 0.731 69.666 68.868 0.113 0.000 1.012 227 T HN 0.484 nan 8.240 nan 0.000 0.530 228 N N 0.950 119.706 118.700 0.092 0.000 2.104 228 N HA -0.123 4.617 4.740 -0.001 0.000 0.190 228 N C 1.727 177.277 175.510 0.067 0.000 1.024 228 N CA 1.527 54.627 53.050 0.083 0.000 0.853 228 N CB -0.426 38.113 38.487 0.087 0.000 1.008 228 N HN 0.701 nan 8.380 nan 0.000 0.424 229 E N 0.967 121.205 120.200 0.063 0.000 2.072 229 E HA -0.067 4.283 4.350 -0.001 0.000 0.190 229 E C 1.880 178.503 176.600 0.037 0.000 0.982 229 E CA 0.751 57.181 56.400 0.050 0.000 0.803 229 E CB -0.139 29.590 29.700 0.049 0.000 0.755 229 E HN 0.466 nan 8.360 nan 0.000 0.453 230 E N 0.474 120.695 120.200 0.035 0.000 2.077 230 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 230 E C 2.036 178.648 176.600 0.021 0.000 0.989 230 E CA 1.079 57.491 56.400 0.020 0.000 0.800 230 E CB -0.177 29.527 29.700 0.006 0.000 0.746 230 E HN 0.280 nan 8.360 nan 0.000 0.452 231 A N 1.488 124.327 122.820 0.032 0.000 1.877 231 A HA -0.141 4.179 4.320 -0.001 0.000 0.216 231 A C 2.431 180.029 177.584 0.022 0.000 1.186 231 A CA 1.710 53.765 52.037 0.029 0.000 0.620 231 A CB -0.840 18.188 19.000 0.047 0.000 0.822 231 A HN 0.302 nan 8.150 nan 0.000 0.443 232 A N -0.300 122.536 122.820 0.026 0.000 1.927 232 A HA -0.235 4.084 4.320 -0.001 0.000 0.220 232 A C 1.929 179.510 177.584 -0.005 0.000 1.185 232 A CA 1.972 54.017 52.037 0.014 0.000 0.639 232 A CB -0.498 18.516 19.000 0.024 0.000 0.820 232 A HN 0.496 nan 8.150 nan 0.000 0.451 233 E N -0.370 119.833 120.200 0.005 0.000 2.150 233 E HA -0.093 4.256 4.350 -0.001 0.000 0.193 233 E C 1.989 178.597 176.600 0.013 0.000 0.985 233 E CA 0.890 57.293 56.400 0.005 0.000 0.814 233 E CB -0.350 29.365 29.700 0.024 0.000 0.752 233 E HN 0.761 nan 8.360 nan 0.000 0.466 234 I N 0.731 121.310 120.570 0.016 0.000 2.163 234 I HA -0.239 3.930 4.170 -0.001 0.000 0.240 234 I C 2.600 178.724 176.117 0.013 0.000 1.081 234 I CA 0.933 62.247 61.300 0.023 0.000 1.353 234 I CB -0.202 37.805 38.000 0.012 0.000 1.054 234 I HN -0.018 nan 8.210 nan 0.000 0.407 235 R N 1.319 121.816 120.500 -0.005 0.000 2.103 235 R HA -0.230 4.110 4.340 -0.001 0.000 0.242 235 R C 2.268 178.541 176.300 -0.045 0.000 1.142 235 R CA 1.847 57.938 56.100 -0.014 0.000 0.960 235 R CB -0.486 29.806 30.300 -0.012 0.000 0.858 235 R HN 0.479 nan 8.270 nan 0.000 0.439 236 K N -0.307 120.030 120.400 -0.104 0.000 2.283 236 K HA -0.153 4.167 4.320 -0.001 0.000 0.202 236 K C 0.818 177.211 176.600 -0.345 0.000 1.048 236 K CA 1.760 57.910 56.287 -0.228 0.000 0.948 236 K CB -0.038 32.279 32.500 -0.306 0.000 0.742 236 K HN 0.411 nan 8.250 nan 0.000 0.458 237 H N -1.172 117.901 119.070 0.005 0.000 2.874 237 H HA 0.193 4.748 4.556 -0.001 0.000 0.264 237 H C -0.708 174.620 175.328 0.001 0.000 1.007 237 H CA -0.249 55.801 56.048 0.003 0.000 1.207 237 H CB 0.964 30.727 29.762 0.003 0.000 1.487 237 H HN 0.159 nan 8.280 nan 0.000 0.505 238 D N 0.150 120.602 120.400 0.086 0.000 2.337 238 D HA 0.074 4.713 4.640 -0.001 0.000 0.238 238 D C -2.281 174.034 176.300 0.025 0.000 1.331 238 D CA -1.831 52.201 54.000 0.052 0.000 0.967 238 D CB 1.471 42.300 40.800 0.050 0.000 1.382 238 D HN -0.025 nan 8.370 nan 0.000 0.549 239 P HA 0.110 nan 4.420 nan 0.000 0.242 239 P C -0.194 177.115 177.300 0.015 0.000 1.197 239 P CA 0.420 63.528 63.100 0.012 0.000 0.765 239 P CB 0.528 32.234 31.700 0.010 0.000 0.936 240 D N -0.680 119.727 120.400 0.012 0.000 2.593 240 D HA 0.022 4.661 4.640 -0.001 0.000 0.241 240 D C 1.555 177.862 176.300 0.012 0.000 1.257 240 D CA 0.203 54.211 54.000 0.014 0.000 0.828 240 D CB 0.446 41.246 40.800 0.000 0.000 1.049 240 D HN 0.173 nan 8.370 nan 0.000 0.490 241 S N 0.852 116.549 115.700 -0.004 0.000 2.387 241 S HA -0.216 4.254 4.470 -0.001 0.000 0.230 241 S C 1.612 176.180 174.600 -0.053 0.000 1.035 241 S CA 1.005 59.194 58.200 -0.018 0.000 1.014 241 S CB -0.035 63.151 63.200 -0.024 0.000 0.836 241 S HN 0.106 nan 8.310 nan 0.000 0.466 242 N N 1.241 119.861 118.700 -0.133 0.000 2.333 242 N HA 0.030 4.769 4.740 -0.001 0.000 0.178 242 N C 1.855 177.358 175.510 -0.012 0.000 1.018 242 N CA 1.188 54.057 53.050 -0.301 0.000 0.882 242 N CB -0.640 37.245 38.487 -1.003 0.000 0.984 242 N HN 0.598 nan 8.380 nan 0.000 0.434 243 Q N 1.825 121.706 119.800 0.136 0.000 2.050 243 Q HA -0.043 4.296 4.340 -0.001 0.000 0.202 243 Q C 2.066 178.197 176.000 0.219 0.000 0.980 243 Q CA 1.513 57.467 55.803 0.252 0.000 0.840 243 Q CB -0.200 28.642 28.738 0.174 0.000 0.898 243 Q HN 0.245 nan 8.270 nan 0.000 0.424 244 R N 0.174 120.750 120.500 0.128 0.000 2.083 244 R HA -0.181 4.158 4.340 -0.001 0.000 0.237 244 R C 2.093 178.495 176.300 0.169 0.000 1.137 244 R CA 1.887 58.064 56.100 0.130 0.000 0.951 244 R CB -0.644 29.697 30.300 0.068 0.000 0.851 244 R HN 0.575 nan 8.270 nan 0.000 0.434 245 D N 0.142 120.612 120.400 0.117 0.000 2.104 245 D HA -0.209 4.430 4.640 -0.001 0.000 0.194 245 D C 1.929 178.328 176.300 0.166 0.000 0.994 245 D CA 1.439 55.506 54.000 0.112 0.000 0.830 245 D CB 0.064 40.896 40.800 0.053 0.000 0.959 245 D HN 0.242 nan 8.370 nan 0.000 0.452 246 L N -0.006 121.354 121.223 0.228 0.000 2.044 246 L HA -0.043 4.297 4.340 -0.001 0.000 0.205 246 L C 2.345 179.373 176.870 0.263 0.000 1.075 246 L CA 1.419 56.425 54.840 0.276 0.000 0.747 246 L CB -1.181 41.125 42.059 0.412 0.000 0.903 246 L HN 0.035 nan 8.230 nan 0.000 0.435 247 F N 0.766 120.824 119.950 0.181 0.000 2.095 247 F HA -0.275 4.252 4.527 -0.001 0.000 0.298 247 F C 2.114 177.994 175.800 0.134 0.000 1.104 247 F CA 2.204 60.302 58.000 0.162 0.000 1.232 247 F CB -0.367 38.723 39.000 0.150 0.000 0.987 247 F HN 0.229 nan 8.300 nan 0.000 0.475 248 D N 0.299 120.886 120.400 0.313 0.000 2.117 248 D HA -0.133 4.507 4.640 -0.001 0.000 0.198 248 D C 2.401 178.748 176.300 0.079 0.000 0.982 248 D CA 1.432 55.552 54.000 0.200 0.000 0.828 248 D CB -0.813 40.099 40.800 0.188 0.000 0.967 248 D HN 0.370 nan 8.370 nan 0.000 0.464 249 A N 0.801 123.671 122.820 0.083 0.000 1.883 249 A HA -0.182 4.138 4.320 -0.001 0.000 0.217 249 A C 2.375 179.980 177.584 0.034 0.000 1.186 249 A CA 1.203 53.270 52.037 0.050 0.000 0.624 249 A CB -0.840 18.201 19.000 0.068 0.000 0.822 249 A HN 0.219 nan 8.150 nan 0.000 0.444 250 I N -0.363 120.246 120.570 0.065 0.000 2.252 250 I HA -0.250 3.920 4.170 -0.001 0.000 0.245 250 I C 2.937 179.083 176.117 0.048 0.000 1.102 250 I CA 0.951 62.339 61.300 0.146 0.000 1.385 250 I CB -0.342 37.709 38.000 0.085 0.000 1.064 250 I HN 0.360 nan 8.210 nan 0.000 0.414 251 A N 1.643 124.385 122.820 -0.129 0.000 1.978 251 A HA -0.216 4.104 4.320 -0.001 0.000 0.220 251 A C 2.264 179.827 177.584 -0.036 0.000 1.170 251 A CA 1.866 53.828 52.037 -0.124 0.000 0.636 251 A CB -0.619 18.289 19.000 -0.153 0.000 0.810 251 A HN 0.592 nan 8.150 nan 0.000 0.448 252 R N -1.482 118.993 120.500 -0.042 0.000 2.359 252 R HA 0.359 4.699 4.340 -0.001 0.000 0.231 252 R C 1.047 177.257 176.300 -0.151 0.000 0.913 252 R CA 0.759 56.824 56.100 -0.059 0.000 1.075 252 R CB -0.504 29.776 30.300 -0.033 0.000 1.087 252 R HN 0.740 nan 8.270 nan 0.000 0.515 253 G N 1.391 110.037 108.800 -0.256 0.000 2.148 253 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.254 253 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.254 253 G C -0.366 174.038 174.900 -0.826 0.000 0.981 253 G CA 0.333 45.009 45.100 -0.706 0.000 0.670 253 G HN 0.499 nan 8.290 nan 0.000 0.528 254 D N 0.564 120.721 120.400 -0.403 0.000 2.741 254 D HA 0.331 4.971 4.640 -0.001 0.000 0.233 254 D C 0.505 176.746 176.300 -0.098 0.000 1.160 254 D CA -0.537 53.326 54.000 -0.227 0.000 1.003 254 D CB -0.748 39.991 40.800 -0.101 0.000 1.064 254 D HN 0.468 nan 8.370 nan 0.000 0.503 255 Y N 2.290 122.583 120.300 -0.012 0.000 2.496 255 Y HA 0.185 4.734 4.550 -0.001 0.000 0.334 255 Y C -1.353 174.533 175.900 -0.025 0.000 1.080 255 Y CA -2.143 55.957 58.100 -0.001 0.000 1.355 255 Y CB 0.380 38.847 38.460 0.013 0.000 1.193 255 Y HN 0.231 nan 8.280 nan 0.000 0.523 256 P HA 0.187 nan 4.420 nan 0.000 0.275 256 P C -1.187 176.088 177.300 -0.041 0.000 1.227 256 P CA -0.480 62.574 63.100 -0.076 0.000 0.781 256 P CB 1.429 33.069 31.700 -0.099 0.000 0.906 257 K N 1.868 122.115 120.400 -0.255 0.000 2.385 257 K HA 0.590 4.910 4.320 -0.001 0.000 0.248 257 K C -0.872 175.613 176.600 -0.191 0.000 0.955 257 K CA -0.489 55.791 56.287 -0.011 0.000 0.816 257 K CB 2.292 34.823 32.500 0.051 0.000 1.250 257 K HN 0.504 nan 8.250 nan 0.000 0.434 258 W N 1.625 123.098 121.300 0.288 0.000 2.915 258 W HA 0.342 5.002 4.660 -0.001 0.000 0.337 258 W C -0.514 176.208 176.519 0.337 0.000 1.102 258 W CA -0.756 56.812 57.345 0.371 0.000 1.224 258 W CB 2.072 31.890 29.460 0.597 0.000 1.416 258 W HN 0.399 nan 8.180 nan 0.000 0.503 259 K N 2.980 123.648 120.400 0.446 0.000 2.248 259 K HA 0.319 4.638 4.320 -0.001 0.000 0.281 259 K C -0.673 176.018 176.600 0.151 0.000 1.054 259 K CA -0.647 55.804 56.287 0.273 0.000 0.903 259 K CB 0.989 33.585 32.500 0.160 0.000 1.077 259 K HN 0.359 nan 8.250 nan 0.000 0.474 260 L N 4.461 125.733 121.223 0.082 0.000 2.313 260 L HA 0.261 4.601 4.340 -0.001 0.000 0.282 260 L C -0.656 176.123 176.870 -0.152 0.000 1.092 260 L CA 0.580 55.267 54.840 -0.254 0.000 0.831 260 L CB 0.871 42.847 42.059 -0.137 0.000 1.159 260 L HN 0.711 nan 8.230 nan 0.000 0.442 261 S N 6.160 121.718 115.700 -0.236 0.000 2.566 261 S HA 0.849 5.318 4.470 -0.001 0.000 0.298 261 S C -0.429 174.088 174.600 -0.138 0.000 1.083 261 S CA -0.827 57.263 58.200 -0.184 0.000 0.978 261 S CB 1.419 64.461 63.200 -0.264 0.000 1.073 261 S HN 0.739 nan 8.310 nan 0.000 0.491 262 I N -0.492 119.994 120.570 -0.140 0.000 2.740 262 I HA 0.612 4.782 4.170 -0.001 0.000 0.303 262 I C -0.806 175.238 176.117 -0.121 0.000 1.044 262 I CA -1.120 60.092 61.300 -0.147 0.000 1.064 262 I CB 1.874 39.711 38.000 -0.273 0.000 1.249 262 I HN 0.623 nan 8.210 nan 0.000 0.433 263 Q N 3.123 122.891 119.800 -0.053 0.000 2.245 263 Q HA 0.700 5.040 4.340 -0.001 0.000 0.256 263 Q C -1.233 174.807 176.000 0.067 0.000 0.942 263 Q CA -0.959 54.890 55.803 0.075 0.000 0.896 263 Q CB 2.949 31.862 28.738 0.291 0.000 1.272 263 Q HN 0.569 nan 8.270 nan 0.000 0.442 264 V N 3.012 122.949 119.914 0.038 0.000 2.531 264 V HA 0.447 4.567 4.120 -0.001 0.000 0.301 264 V C -0.710 175.343 176.094 -0.069 0.000 1.034 264 V CA -0.650 61.581 62.300 -0.116 0.000 0.865 264 V CB 1.709 33.151 31.823 -0.635 0.000 0.995 264 V HN 0.788 nan 8.190 nan 0.000 0.424 265 M N 7.579 127.094 119.600 -0.141 0.000 2.134 265 M HA 0.572 5.052 4.480 -0.001 0.000 0.310 265 M C -2.815 173.492 176.300 0.012 0.000 0.966 265 M CA -1.896 53.189 55.300 -0.357 0.000 0.922 265 M CB 2.485 34.359 32.600 -1.209 0.000 1.537 265 M HN 0.331 nan 8.290 nan 0.000 0.424 266 P HA -0.039 nan 4.420 nan 0.000 0.266 266 P C 0.042 177.324 177.300 -0.031 0.000 1.193 266 P CA 0.418 63.562 63.100 0.073 0.000 0.770 266 P CB 0.434 32.193 31.700 0.099 0.000 0.836 267 E N 2.220 122.277 120.200 -0.239 0.000 2.070 267 E HA -0.275 4.074 4.350 -0.001 0.000 0.197 267 E C 1.094 177.830 176.600 0.226 0.000 1.004 267 E CA 1.552 57.839 56.400 -0.188 0.000 0.805 267 E CB 0.012 29.544 29.700 -0.280 0.000 0.744 267 E HN 0.504 nan 8.360 nan 0.000 0.451 268 E N -0.131 120.090 120.200 0.034 0.000 2.358 268 E HA -0.123 4.227 4.350 -0.001 0.000 0.195 268 E C 1.485 178.135 176.600 0.085 0.000 1.010 268 E CA 0.592 57.005 56.400 0.020 0.000 0.856 268 E CB 0.088 29.686 29.700 -0.170 0.000 0.795 268 E HN 0.284 nan 8.360 nan 0.000 0.504 269 D N 0.975 121.426 120.400 0.085 0.000 2.190 269 D HA -0.192 4.448 4.640 -0.001 0.000 0.200 269 D C 1.800 178.139 176.300 0.066 0.000 0.992 269 D CA 1.201 55.243 54.000 0.070 0.000 0.854 269 D CB -0.174 40.651 40.800 0.042 0.000 0.936 269 D HN 0.203 nan 8.370 nan 0.000 0.462 270 A N 0.322 123.212 122.820 0.117 0.000 1.978 270 A HA -0.224 4.096 4.320 -0.001 0.000 0.220 270 A C 2.042 179.671 177.584 0.075 0.000 1.170 270 A CA 1.527 53.587 52.037 0.037 0.000 0.636 270 A CB -0.461 18.633 19.000 0.157 0.000 0.810 270 A HN 0.168 nan 8.150 nan 0.000 0.448 271 K N -0.998 119.473 120.400 0.118 0.000 2.283 271 K HA -0.063 4.256 4.320 -0.001 0.000 0.202 271 K C 0.890 177.505 176.600 0.024 0.000 1.048 271 K CA 1.100 57.433 56.287 0.077 0.000 0.948 271 K CB 0.099 32.656 32.500 0.094 0.000 0.742 271 K HN 0.208 nan 8.250 nan 0.000 0.458 272 K N -0.724 119.696 120.400 0.034 0.000 2.477 272 K HA 0.032 4.352 4.320 -0.001 0.000 0.208 272 K C -0.476 176.137 176.600 0.021 0.000 1.117 272 K CA -0.335 55.957 56.287 0.008 0.000 1.039 272 K CB 0.325 32.831 32.500 0.011 0.000 0.937 272 K HN 0.022 nan 8.250 nan 0.000 0.570 273 Y N 4.083 124.327 120.300 -0.092 0.000 2.702 273 Y HA -0.128 4.421 4.550 -0.001 0.000 0.336 273 Y C 1.625 177.436 175.900 -0.147 0.000 1.235 273 Y CA 0.085 58.121 58.100 -0.107 0.000 1.492 273 Y CB 0.737 39.112 38.460 -0.141 0.000 1.308 273 Y HN 0.079 nan 8.280 nan 0.000 0.589 274 R N 3.633 123.637 120.500 -0.827 0.000 2.285 274 R HA -0.011 4.329 4.340 -0.001 0.000 0.213 274 R C -0.777 174.921 176.300 -1.004 0.000 1.068 274 R CA 0.830 56.424 56.100 -0.844 0.000 1.004 274 R CB -0.412 29.333 30.300 -0.926 0.000 0.873 274 R HN 0.420 nan 8.270 nan 0.000 0.467 275 F N 1.105 120.604 119.950 -0.751 0.000 2.495 275 F HA 0.243 4.769 4.527 -0.001 0.000 0.327 275 F C 0.512 176.298 175.800 -0.024 0.000 1.103 275 F CA -1.590 56.231 58.000 -0.299 0.000 0.949 275 F CB 1.107 39.970 39.000 -0.228 0.000 1.142 275 F HN -0.003 nan 8.300 nan 0.000 0.457 276 H N 5.283 124.455 119.070 0.169 0.000 3.237 276 H HA 0.003 4.559 4.556 -0.001 0.000 0.270 276 H C -1.911 173.501 175.328 0.139 0.000 0.900 276 H CA -1.380 54.755 56.048 0.145 0.000 1.415 276 H CB 0.968 30.852 29.762 0.204 0.000 1.484 276 H HN 0.286 nan 8.280 nan 0.000 0.540 277 P HA -0.015 nan 4.420 nan 0.000 0.241 277 P C 0.035 177.196 177.300 -0.232 0.000 1.191 277 P CA 0.801 63.858 63.100 -0.071 0.000 0.771 277 P CB 0.080 31.333 31.700 -0.745 0.000 0.929 278 F N -1.402 118.795 119.950 0.411 0.000 2.735 278 F HA 0.270 4.797 4.527 -0.001 0.000 0.308 278 F C 0.458 176.267 175.800 0.014 0.000 1.112 278 F CA -0.894 57.196 58.000 0.150 0.000 1.235 278 F CB 0.096 39.156 39.000 0.100 0.000 1.027 278 F HN -0.209 nan 8.300 nan 0.000 0.528 279 D N 1.137 121.564 120.400 0.045 0.000 2.373 279 D HA 0.102 4.742 4.640 -0.001 0.000 0.227 279 D C 0.805 177.081 176.300 -0.040 0.000 1.091 279 D CA 0.201 54.146 54.000 -0.092 0.000 0.840 279 D CB 1.909 42.598 40.800 -0.184 0.000 1.060 279 D HN 0.059 nan 8.370 nan 0.000 0.502 280 V N 3.874 123.769 119.914 -0.033 0.000 3.510 280 V HA -0.099 4.021 4.120 -0.001 0.000 0.270 280 V C 1.926 177.913 176.094 -0.179 0.000 1.201 280 V CA 2.047 64.284 62.300 -0.105 0.000 1.166 280 V CB -0.548 31.240 31.823 -0.057 0.000 0.825 280 V HN 0.773 nan 8.190 nan 0.000 0.484 281 T N -2.670 111.796 114.554 -0.148 0.000 3.169 281 T HA 0.178 4.528 4.350 -0.001 0.000 0.250 281 T C 0.539 175.176 174.700 -0.104 0.000 1.111 281 T CA 0.053 62.053 62.100 -0.167 0.000 1.010 281 T CB -0.120 68.670 68.868 -0.131 0.000 0.984 281 T HN 0.454 nan 8.240 nan 0.000 0.537 282 K N 0.949 121.284 120.400 -0.108 0.000 2.443 282 K HA 0.699 5.019 4.320 -0.001 0.000 0.251 282 K C -0.467 176.067 176.600 -0.110 0.000 0.972 282 K CA -1.178 55.082 56.287 -0.045 0.000 0.833 282 K CB 2.482 34.986 32.500 0.007 0.000 1.317 282 K HN 0.312 nan 8.250 nan 0.000 0.441 283 I N -2.823 117.729 120.570 -0.029 0.000 3.076 283 I HA 0.572 4.741 4.170 -0.001 0.000 0.313 283 I C -0.918 175.393 176.117 0.323 0.000 1.053 283 I CA -0.927 60.386 61.300 0.022 0.000 1.048 283 I CB 0.976 39.026 38.000 0.083 0.000 1.264 283 I HN 0.394 nan 8.210 nan 0.000 0.498 284 W N 1.869 123.293 121.300 0.208 0.000 2.338 284 W HA 0.375 5.034 4.660 -0.001 0.000 0.307 284 W C -0.555 176.278 176.519 0.523 0.000 1.167 284 W CA -0.922 56.639 57.345 0.360 0.000 1.208 284 W CB -0.262 29.278 29.460 0.134 0.000 1.228 284 W HN 0.328 nan 8.180 nan 0.000 0.499 285 Y N 1.932 122.609 120.300 0.628 0.000 2.511 285 Y HA -0.049 4.501 4.550 -0.000 0.000 0.332 285 Y C 2.132 178.262 175.900 0.383 0.000 1.177 285 Y CA -0.019 58.344 58.100 0.438 0.000 1.422 285 Y CB 0.082 38.798 38.460 0.428 0.000 1.271 285 Y HN 0.440 nan 8.280 nan 0.000 0.550 286 T N -1.740 113.049 114.554 0.393 0.000 2.951 286 T HA -0.193 4.156 4.350 -0.001 0.000 0.268 286 T C 1.659 176.477 174.700 0.198 0.000 1.073 286 T CA 1.104 63.360 62.100 0.261 0.000 1.134 286 T CB -0.172 68.798 68.868 0.171 0.000 0.884 286 T HN 0.722 nan 8.240 nan 0.000 0.479 287 Q N 1.318 121.245 119.800 0.212 0.000 2.133 287 Q HA -0.263 4.077 4.340 -0.001 0.000 0.208 287 Q C 1.450 177.518 176.000 0.113 0.000 0.991 287 Q CA 2.325 58.230 55.803 0.169 0.000 0.867 287 Q CB -0.254 28.620 28.738 0.226 0.000 0.911 287 Q HN 0.565 nan 8.270 nan 0.000 0.417 288 D N -1.288 119.200 120.400 0.146 0.000 2.197 288 D HA -0.018 4.621 4.640 -0.001 0.000 0.212 288 D C -0.178 175.802 176.300 -0.533 0.000 0.963 288 D CA 0.861 54.768 54.000 -0.156 0.000 0.864 288 D CB 0.272 41.084 40.800 0.018 0.000 1.009 288 D HN 0.247 nan 8.370 nan 0.000 0.479 289 Y N 0.454 120.823 120.300 0.115 0.000 2.594 289 Y HA 0.337 4.886 4.550 -0.001 0.000 0.338 289 Y C -2.372 173.588 175.900 0.099 0.000 1.019 289 Y CA -2.436 55.712 58.100 0.080 0.000 1.306 289 Y CB 1.724 40.246 38.460 0.103 0.000 1.094 289 Y HN -0.202 nan 8.280 nan 0.000 0.534 290 P HA 0.043 nan 4.420 nan 0.000 0.269 290 P C 0.241 177.564 177.300 0.038 0.000 1.215 290 P CA 0.042 63.189 63.100 0.078 0.000 0.780 290 P CB 0.970 32.697 31.700 0.045 0.000 0.898 294 V N 1.834 121.745 119.914 -0.006 0.000 3.058 294 V HA 0.591 4.710 4.120 -0.001 0.000 0.233 294 V C 0.767 176.937 176.094 0.127 0.000 1.255 294 V CA 0.689 63.004 62.300 0.025 0.000 1.267 294 V CB 1.004 32.800 31.823 -0.045 0.000 1.049 294 V HN 0.706 nan 8.190 nan 0.000 0.486 295 G N -0.457 108.450 108.800 0.179 0.000 2.489 295 G HA2 0.632 4.592 3.960 -0.001 0.000 0.305 295 G HA3 0.632 4.592 3.960 -0.001 0.000 0.305 295 G C -2.197 172.787 174.900 0.140 0.000 1.311 295 G CA -0.541 44.589 45.100 0.050 0.000 0.813 295 G HN 0.033 nan 8.290 nan 0.000 0.480 296 I N 0.376 120.932 120.570 -0.023 0.000 2.533 296 I HA 0.470 4.640 4.170 -0.001 0.000 0.290 296 I C -0.316 175.969 176.117 0.281 0.000 1.056 296 I CA -1.167 60.242 61.300 0.181 0.000 1.057 296 I CB 2.393 40.452 38.000 0.098 0.000 1.240 296 I HN 0.371 nan 8.210 nan 0.000 0.423 297 V N 2.863 123.097 119.914 0.532 0.000 2.483 297 V HA 0.547 4.667 4.120 -0.001 0.000 0.295 297 V C -0.293 176.012 176.094 0.351 0.000 1.035 297 V CA -0.658 61.942 62.300 0.501 0.000 0.896 297 V CB 1.564 33.719 31.823 0.554 0.000 0.986 297 V HN 0.797 nan 8.190 nan 0.000 0.447 298 E N 3.647 123.960 120.200 0.188 0.000 2.191 298 E HA 0.533 4.882 4.350 -0.001 0.000 0.263 298 E C -1.501 175.101 176.600 0.004 0.000 0.881 298 E CA -0.754 55.724 56.400 0.130 0.000 0.757 298 E CB 1.803 31.552 29.700 0.082 0.000 1.147 298 E HN 0.759 nan 8.360 nan 0.000 0.414 299 L N 4.870 126.119 121.223 0.043 0.000 2.265 299 L HA 0.327 4.666 4.340 -0.001 0.000 0.288 299 L C 0.376 177.167 176.870 -0.132 0.000 1.058 299 L CA -0.339 54.463 54.840 -0.063 0.000 0.809 299 L CB 0.455 42.521 42.059 0.012 0.000 1.179 299 L HN 0.606 nan 8.230 nan 0.000 0.429 300 N N 1.377 119.905 118.700 -0.286 0.000 2.081 300 N HA 0.084 4.824 4.740 -0.001 0.000 0.230 300 N C -0.412 174.875 175.510 -0.371 0.000 1.351 300 N CA -0.518 52.083 53.050 -0.747 0.000 0.840 300 N CB 0.598 38.478 38.487 -1.011 0.000 1.189 300 N HN 0.455 nan 8.380 nan 0.000 0.503 301 K N 0.632 120.976 120.400 -0.093 0.000 2.581 301 K HA 0.308 4.627 4.320 -0.001 0.000 0.249 301 K C -1.471 175.218 176.600 0.147 0.000 0.966 301 K CA -0.524 55.779 56.287 0.026 0.000 0.811 301 K CB 0.960 33.483 32.500 0.038 0.000 1.223 301 K HN -0.087 nan 8.250 nan 0.000 0.438 302 N N 4.378 123.129 118.700 0.086 0.000 2.520 302 N HA 0.237 4.977 4.740 -0.001 0.000 0.273 302 N C -2.474 173.217 175.510 0.302 0.000 1.155 302 N CA -1.266 51.876 53.050 0.152 0.000 0.967 302 N CB 0.874 39.312 38.487 -0.081 0.000 1.092 302 N HN 0.436 nan 8.380 nan 0.000 0.457 303 P HA 0.023 nan 4.420 nan 0.000 0.267 303 P C 0.489 177.973 177.300 0.308 0.000 1.201 303 P CA 0.083 63.430 63.100 0.412 0.000 0.775 303 P CB 0.928 32.841 31.700 0.354 0.000 0.854 304 E N 0.406 120.737 120.200 0.217 0.000 2.112 304 E HA -0.063 4.287 4.350 -0.001 0.000 0.190 304 E C 0.606 177.313 176.600 0.179 0.000 0.979 304 E CA 0.747 57.251 56.400 0.173 0.000 0.814 304 E CB 0.115 29.874 29.700 0.099 0.000 0.762 304 E HN 0.405 nan 8.360 nan 0.000 0.460 305 N N -0.587 118.216 118.700 0.171 0.000 2.461 305 N HA -0.001 4.738 4.740 -0.001 0.000 0.284 305 N C -0.397 175.238 175.510 0.208 0.000 1.049 305 N CA -0.134 53.026 53.050 0.183 0.000 0.889 305 N CB 1.186 39.759 38.487 0.144 0.000 1.365 305 N HN -0.020 nan 8.380 nan 0.000 0.499 306 Y N 4.705 125.094 120.300 0.150 0.000 2.114 306 Y HA -0.223 4.327 4.550 -0.001 0.000 0.284 306 Y C 1.805 177.786 175.900 0.135 0.000 1.143 306 Y CA 1.817 60.004 58.100 0.146 0.000 1.135 306 Y CB -0.209 38.332 38.460 0.136 0.000 0.980 306 Y HN 0.661 nan 8.280 nan 0.000 0.499 307 F N 0.549 120.623 119.950 0.206 0.000 2.095 307 F HA -0.199 4.327 4.527 -0.001 0.000 0.298 307 F C 2.295 178.060 175.800 -0.058 0.000 1.104 307 F CA 1.900 59.951 58.000 0.084 0.000 1.232 307 F CB -0.754 38.305 39.000 0.099 0.000 0.987 307 F HN 0.085 nan 8.300 nan 0.000 0.475 308 A N -0.540 122.357 122.820 0.129 0.000 1.968 308 A HA -0.101 4.219 4.320 -0.001 0.000 0.217 308 A C 2.004 179.474 177.584 -0.189 0.000 1.169 308 A CA 1.809 53.853 52.037 0.011 0.000 0.638 308 A CB -0.525 18.542 19.000 0.113 0.000 0.812 308 A HN 0.599 nan 8.150 nan 0.000 0.446 309 E N -1.429 118.648 120.200 -0.206 0.000 2.364 309 E HA 0.099 4.449 4.350 -0.001 0.000 0.203 309 E C 1.553 177.870 176.600 -0.471 0.000 0.888 309 E CA 0.589 56.802 56.400 -0.311 0.000 0.989 309 E CB 0.446 30.066 29.700 -0.133 0.000 0.985 309 E HN 0.366 nan 8.360 nan 0.000 0.499 310 V N 0.704 120.358 119.914 -0.434 0.000 2.599 310 V HA -0.067 4.053 4.120 -0.001 0.000 0.237 310 V C 2.128 177.946 176.094 -0.460 0.000 1.081 310 V CA 1.170 63.221 62.300 -0.415 0.000 1.107 310 V CB -0.049 31.321 31.823 -0.756 0.000 0.808 310 V HN 0.048 nan 8.190 nan 0.000 0.486 311 E N 0.975 120.804 120.200 -0.618 0.000 2.110 311 E HA -0.233 4.117 4.350 -0.001 0.000 0.193 311 E C 2.082 178.393 176.600 -0.481 0.000 0.988 311 E CA 1.618 57.747 56.400 -0.452 0.000 0.804 311 E CB -0.196 29.249 29.700 -0.425 0.000 0.745 311 E HN 0.640 nan 8.360 nan 0.000 0.458 312 Q N -0.238 119.206 119.800 -0.593 0.000 2.403 312 Q HA 0.259 4.598 4.340 -0.001 0.000 0.203 312 Q C -0.068 175.701 176.000 -0.385 0.000 0.932 312 Q CA 0.158 55.676 55.803 -0.476 0.000 0.945 312 Q CB 0.477 28.938 28.738 -0.462 0.000 1.045 312 Q HN 0.227 nan 8.270 nan 0.000 0.511 313 A N 1.177 123.766 122.820 -0.386 0.000 2.511 313 A HA 0.445 4.765 4.320 -0.001 0.000 0.242 313 A C -0.117 177.213 177.584 -0.424 0.000 1.069 313 A CA 0.263 52.032 52.037 -0.446 0.000 0.763 313 A CB 0.213 19.031 19.000 -0.302 0.000 1.001 313 A HN 0.280 nan 8.150 nan 0.000 0.498 314 A N 2.252 124.695 122.820 -0.627 0.000 2.353 314 A HA 0.734 5.053 4.320 -0.001 0.000 0.299 314 A C -0.984 176.199 177.584 -0.668 0.000 1.089 314 A CA -0.422 51.188 52.037 -0.713 0.000 0.736 314 A CB 0.560 18.934 19.000 -1.043 0.000 1.195 314 A HN 0.678 nan 8.150 nan 0.000 0.447 315 F N 0.811 120.687 119.950 -0.122 0.000 2.495 315 F HA 0.749 5.276 4.527 -0.001 0.000 0.327 315 F C 0.627 176.532 175.800 0.175 0.000 1.103 315 F CA -0.441 57.536 58.000 -0.038 0.000 0.949 315 F CB 2.731 41.632 39.000 -0.165 0.000 1.142 315 F HN 0.454 nan 8.300 nan 0.000 0.457 316 T N 2.906 117.593 114.554 0.222 0.000 2.921 316 T HA 0.391 4.740 4.350 -0.001 0.000 0.297 316 T C -2.323 172.315 174.700 -0.104 0.000 1.013 316 T CA -2.183 59.932 62.100 0.025 0.000 0.990 316 T CB 1.857 70.828 68.868 0.172 0.000 1.023 316 T HN 0.218 nan 8.240 nan 0.000 0.447 317 P HA 0.006 nan 4.420 nan 0.000 0.220 317 P C 1.233 178.614 177.300 0.135 0.000 1.144 317 P CA 0.894 63.945 63.100 -0.082 0.000 0.800 317 P CB 0.063 31.661 31.700 -0.169 0.000 0.772 318 A N -0.921 121.941 122.820 0.070 0.000 2.070 318 A HA -0.124 4.196 4.320 -0.001 0.000 0.220 318 A C 1.248 179.025 177.584 0.322 0.000 1.159 318 A CA 1.017 53.171 52.037 0.195 0.000 0.656 318 A CB -1.081 17.975 19.000 0.093 0.000 0.800 318 A HN 0.138 nan 8.150 nan 0.000 0.453 319 N N 0.885 119.717 118.700 0.220 0.000 2.739 319 N HA 0.297 5.037 4.740 -0.001 0.000 0.266 319 N C -0.104 175.564 175.510 0.263 0.000 1.168 319 N CA 0.349 53.514 53.050 0.192 0.000 1.055 319 N CB 0.467 39.025 38.487 0.118 0.000 1.393 319 N HN 0.375 nan 8.380 nan 0.000 0.514 320 V N -0.902 119.144 119.914 0.219 0.000 3.267 320 V HA 0.814 4.934 4.120 -0.001 0.000 0.317 320 V C 0.441 176.530 176.094 -0.008 0.000 1.131 320 V CA -0.905 61.463 62.300 0.113 0.000 1.031 320 V CB 1.579 33.386 31.823 -0.026 0.000 1.159 320 V HN 0.102 nan 8.190 nan 0.000 0.454 321 V N -4.413 115.405 119.914 -0.159 0.000 3.078 321 V HA 0.732 4.852 4.120 -0.001 0.000 0.311 321 V C -2.995 173.002 176.094 -0.162 0.000 1.138 321 V CA -2.764 59.453 62.300 -0.139 0.000 1.007 321 V CB 1.271 32.990 31.823 -0.173 0.000 1.045 321 V HN 0.796 nan 8.190 nan 0.000 0.432 322 P HA 0.299 nan 4.420 nan 0.000 0.261 322 P C 0.983 178.221 177.300 -0.104 0.000 1.173 322 P CA 2.180 65.230 63.100 -0.084 0.000 0.760 322 P CB 0.492 32.164 31.700 -0.048 0.000 0.783 323 G N 2.400 111.151 108.800 -0.082 0.000 2.213 323 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.236 323 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.236 323 G C 0.001 174.859 174.900 -0.070 0.000 0.991 323 G CA -0.286 44.781 45.100 -0.055 0.000 0.629 323 G HN 0.503 nan 8.290 nan 0.000 0.517 324 I N 0.502 120.983 120.570 -0.147 0.000 2.569 324 I HA 0.679 4.849 4.170 -0.001 0.000 0.290 324 I C 0.582 176.607 176.117 -0.152 0.000 1.088 324 I CA -0.401 60.811 61.300 -0.146 0.000 1.047 324 I CB 2.040 39.810 38.000 -0.383 0.000 1.237 324 I HN 0.273 nan 8.210 nan 0.000 0.421 325 G N 3.910 112.671 108.800 -0.065 0.000 3.021 325 G HA2 0.620 4.580 3.960 -0.001 0.000 0.290 325 G HA3 0.620 4.580 3.960 -0.001 0.000 0.290 325 G C -1.471 173.454 174.900 0.043 0.000 1.291 325 G CA -0.475 44.487 45.100 -0.230 0.000 0.834 325 G HN 0.447 nan 8.290 nan 0.000 0.564 326 Y N -0.249 120.189 120.300 0.230 0.000 2.534 326 Y HA 0.657 5.207 4.550 -0.001 0.000 0.338 326 Y C 1.066 177.079 175.900 0.188 0.000 1.279 326 Y CA -0.135 58.093 58.100 0.214 0.000 1.436 326 Y CB 1.635 40.160 38.460 0.108 0.000 1.573 326 Y HN 0.684 nan 8.280 nan 0.000 0.567 327 S N -0.605 115.232 115.700 0.229 0.000 2.638 327 S HA 0.387 4.856 4.470 -0.001 0.000 0.274 327 S C -2.826 171.689 174.600 -0.143 0.000 1.157 327 S CA -1.447 56.785 58.200 0.052 0.000 0.826 327 S CB 1.829 65.055 63.200 0.044 0.000 1.139 327 S HN 0.370 nan 8.310 nan 0.000 0.474 328 P HA 0.170 nan 4.420 nan 0.000 0.253 328 P C -0.477 176.672 177.300 -0.252 0.000 1.508 328 P CA 0.035 62.945 63.100 -0.316 0.000 0.883 328 P CB -0.641 30.849 31.700 -0.351 0.000 1.519 329 D N 1.045 121.356 120.400 -0.150 0.000 2.412 329 D HA -0.020 4.620 4.640 -0.001 0.000 0.257 329 D C 1.244 177.508 176.300 -0.060 0.000 1.217 329 D CA 0.120 54.119 54.000 -0.002 0.000 0.897 329 D CB 0.787 41.581 40.800 -0.010 0.000 1.132 329 D HN 0.012 nan 8.370 nan 0.000 0.493 330 R N 3.293 123.815 120.500 0.038 0.000 2.120 330 R HA -0.118 4.221 4.340 -0.001 0.000 0.234 330 R C 1.990 178.288 176.300 -0.002 0.000 1.123 330 R CA 0.946 57.073 56.100 0.045 0.000 0.975 330 R CB -0.001 30.399 30.300 0.166 0.000 0.866 330 R HN 0.571 nan 8.270 nan 0.000 0.446 331 M N 0.216 119.810 119.600 -0.010 0.000 2.077 331 M HA -0.130 4.350 4.480 -0.001 0.000 0.261 331 M C 2.353 178.496 176.300 -0.261 0.000 1.070 331 M CA 1.172 56.447 55.300 -0.042 0.000 1.125 331 M CB -0.827 31.846 32.600 0.122 0.000 1.339 331 M HN 0.143 nan 8.290 nan 0.000 0.409 332 L N 1.216 122.052 121.223 -0.645 0.000 2.043 332 L HA -0.231 4.109 4.340 -0.001 0.000 0.212 332 L C 2.483 179.127 176.870 -0.377 0.000 1.075 332 L CA 1.907 56.267 54.840 -0.800 0.000 0.752 332 L CB -0.859 40.624 42.059 -0.959 0.000 0.891 332 L HN 0.326 nan 8.230 nan 0.000 0.432 333 Q N -0.235 119.411 119.800 -0.257 0.000 2.061 333 Q HA -0.178 4.162 4.340 -0.001 0.000 0.204 333 Q C 2.131 178.071 176.000 -0.099 0.000 0.984 333 Q CA 1.835 57.538 55.803 -0.167 0.000 0.846 333 Q CB -0.854 27.828 28.738 -0.093 0.000 0.902 333 Q HN 0.716 nan 8.270 nan 0.000 0.421 334 G N 0.792 109.558 108.800 -0.056 0.000 2.408 334 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.217 334 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.217 334 G C 1.500 176.425 174.900 0.040 0.000 1.150 334 G CA 0.385 45.500 45.100 0.024 0.000 0.776 334 G HN 0.268 nan 8.290 nan 0.000 0.542 335 R N -0.095 120.383 120.500 -0.037 0.000 2.152 335 R HA 0.085 4.425 4.340 -0.001 0.000 0.232 335 R C 2.478 178.791 176.300 0.021 0.000 1.117 335 R CA 0.576 56.700 56.100 0.040 0.000 0.981 335 R CB -0.403 29.862 30.300 -0.059 0.000 0.870 335 R HN 0.344 nan 8.270 nan 0.000 0.451 336 L N -0.341 120.834 121.223 -0.080 0.000 2.127 336 L HA -0.201 4.138 4.340 -0.001 0.000 0.211 336 L C 2.213 179.106 176.870 0.037 0.000 1.089 336 L CA 1.124 55.904 54.840 -0.100 0.000 0.757 336 L CB -0.432 41.483 42.059 -0.241 0.000 0.899 336 L HN 0.169 nan 8.230 nan 0.000 0.434 337 F N 0.041 119.960 119.950 -0.051 0.000 2.123 337 F HA -0.103 4.424 4.527 -0.000 0.000 0.289 337 F C 2.795 178.583 175.800 -0.021 0.000 1.099 337 F CA 1.416 59.399 58.000 -0.027 0.000 1.234 337 F CB -0.564 38.418 39.000 -0.030 0.000 1.034 337 F HN -0.080 nan 8.300 nan 0.000 0.479 338 S N -0.726 114.758 115.700 -0.360 0.000 2.382 338 S HA -0.227 4.243 4.470 -0.001 0.000 0.228 338 S C 2.086 176.363 174.600 -0.539 0.000 1.027 338 S CA 1.599 59.446 58.200 -0.589 0.000 0.991 338 S CB -0.785 62.238 63.200 -0.295 0.000 0.823 338 S HN 0.541 nan 8.310 nan 0.000 0.469 339 Y N 1.186 121.203 120.300 -0.472 0.000 2.153 339 Y HA 0.082 4.632 4.550 -0.001 0.000 0.289 339 Y C 2.920 178.230 175.900 -0.983 0.000 1.127 339 Y CA 0.933 58.659 58.100 -0.623 0.000 1.131 339 Y CB -0.992 37.221 38.460 -0.411 0.000 0.995 339 Y HN 0.403 nan 8.280 nan 0.000 0.505 340 G N -0.402 108.177 108.800 -0.368 0.000 2.442 340 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.219 340 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.219 340 G C 1.171 175.926 174.900 -0.242 0.000 1.141 340 G CA 1.511 46.511 45.100 -0.166 0.000 0.763 340 G HN 0.409 nan 8.290 nan 0.000 0.554 341 D N -0.505 119.647 120.400 -0.414 0.000 2.084 341 D HA -0.116 4.524 4.640 -0.001 0.000 0.194 341 D C 2.487 178.625 176.300 -0.271 0.000 0.990 341 D CA 1.794 55.549 54.000 -0.408 0.000 0.826 341 D CB -0.431 39.824 40.800 -0.909 0.000 0.971 341 D HN 0.184 nan 8.370 nan 0.000 0.453 342 T N -1.738 112.601 114.554 -0.358 0.000 2.821 342 T HA -0.112 4.238 4.350 -0.001 0.000 0.267 342 T C 1.526 176.151 174.700 -0.126 0.000 1.046 342 T CA 1.404 63.381 62.100 -0.205 0.000 1.139 342 T CB -0.412 68.305 68.868 -0.251 0.000 0.871 342 T HN 0.348 nan 8.240 nan 0.000 0.454 343 H N 0.307 119.202 119.070 -0.292 0.000 2.352 343 H HA -0.026 4.530 4.556 -0.001 0.000 0.299 343 H C 2.707 177.755 175.328 -0.467 0.000 1.097 343 H CA 1.290 56.994 56.048 -0.574 0.000 1.311 343 H CB 0.058 29.104 29.762 -1.194 0.000 1.377 343 H HN 0.254 nan 8.280 nan 0.000 0.504 344 R N -0.148 120.305 120.500 -0.079 0.000 2.096 344 R HA -0.180 4.159 4.340 -0.001 0.000 0.235 344 R C 2.097 178.433 176.300 0.060 0.000 1.127 344 R CA 1.578 57.725 56.100 0.079 0.000 0.968 344 R CB -0.324 30.062 30.300 0.144 0.000 0.861 344 R HN 0.402 nan 8.270 nan 0.000 0.440 345 Y N 1.233 121.494 120.300 -0.065 0.000 2.153 345 Y HA -0.135 4.415 4.550 -0.001 0.000 0.289 345 Y C 2.462 178.317 175.900 -0.075 0.000 1.127 345 Y CA 1.398 59.461 58.100 -0.063 0.000 1.131 345 Y CB -0.166 38.251 38.460 -0.071 0.000 0.995 345 Y HN -0.186 nan 8.280 nan 0.000 0.505 346 R N -0.210 120.143 120.500 -0.244 0.000 2.120 346 R HA -0.073 4.267 4.340 -0.001 0.000 0.234 346 R C 1.385 177.527 176.300 -0.264 0.000 1.123 346 R CA 1.980 57.900 56.100 -0.300 0.000 0.975 346 R CB -0.150 30.088 30.300 -0.104 0.000 0.866 346 R HN 0.514 nan 8.270 nan 0.000 0.446 347 L N -1.560 119.538 121.223 -0.208 0.000 2.840 347 L HA 0.387 4.727 4.340 -0.001 0.000 0.249 347 L C 0.416 177.252 176.870 -0.056 0.000 1.119 347 L CA 0.078 54.833 54.840 -0.142 0.000 0.930 347 L CB 1.306 43.265 42.059 -0.167 0.000 1.295 347 L HN 0.376 nan 8.230 nan 0.000 0.534 348 G N 0.041 108.818 108.800 -0.039 0.000 2.675 348 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.686 348 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.686 348 G C 0.127 175.149 174.900 0.203 0.000 1.215 348 G CA -0.337 44.794 45.100 0.050 0.000 0.777 348 G HN -0.241 nan 8.290 nan 0.000 0.638 349 V N 0.703 120.741 119.914 0.208 0.000 2.469 349 V HA -0.095 4.024 4.120 -0.001 0.000 0.251 349 V C 1.817 178.030 176.094 0.198 0.000 1.064 349 V CA 2.456 64.901 62.300 0.242 0.000 1.066 349 V CB -0.304 31.633 31.823 0.191 0.000 0.667 349 V HN 0.660 nan 8.190 nan 0.000 0.461 350 N N -0.229 118.566 118.700 0.158 0.000 2.346 350 N HA 0.052 4.792 4.740 -0.001 0.000 0.225 350 N C 1.128 176.641 175.510 0.005 0.000 1.144 350 N CA 0.495 53.582 53.050 0.061 0.000 0.837 350 N CB -0.103 38.444 38.487 0.100 0.000 1.069 350 N HN 0.873 nan 8.380 nan 0.000 0.487 351 Y N 0.396 120.677 120.300 -0.032 0.000 2.403 351 Y HA 0.091 4.641 4.550 -0.001 0.000 0.291 351 Y C -1.097 174.716 175.900 -0.146 0.000 1.143 351 Y CA 0.291 58.332 58.100 -0.099 0.000 1.257 351 Y CB -1.564 36.821 38.460 -0.124 0.000 0.984 351 Y HN -0.011 nan 8.280 nan 0.000 0.550 352 P HA -0.098 nan 4.420 nan 0.000 0.234 352 P C 0.710 177.797 177.300 -0.355 0.000 1.167 352 P CA 1.451 64.236 63.100 -0.525 0.000 0.763 352 P CB -0.039 31.306 31.700 -0.590 0.000 0.835 353 Q N -0.969 118.691 119.800 -0.233 0.000 2.425 353 Q HA 0.119 4.458 4.340 -0.001 0.000 0.204 353 Q C 0.595 176.516 176.000 -0.131 0.000 0.933 353 Q CA -0.065 55.638 55.803 -0.167 0.000 0.939 353 Q CB -0.013 28.683 28.738 -0.070 0.000 1.044 353 Q HN 0.330 nan 8.270 nan 0.000 0.513 354 I N 2.452 122.946 120.570 -0.127 0.000 2.618 354 I HA -0.038 4.132 4.170 -0.001 0.000 0.284 354 I C -1.581 174.442 176.117 -0.157 0.000 1.146 354 I CA -1.558 59.671 61.300 -0.119 0.000 1.425 354 I CB 0.690 38.619 38.000 -0.119 0.000 1.383 354 I HN -0.102 nan 8.210 nan 0.000 0.562 355 P HA -0.211 nan 4.420 nan 0.000 0.215 355 P C 1.727 178.920 177.300 -0.178 0.000 1.157 355 P CA 0.996 64.003 63.100 -0.154 0.000 0.874 355 P CB 0.199 31.824 31.700 -0.126 0.000 0.790 356 V N -0.178 119.613 119.914 -0.205 0.000 2.594 356 V HA -0.185 3.934 4.120 -0.001 0.000 0.253 356 V C 1.513 177.496 176.094 -0.185 0.000 1.069 356 V CA 2.000 64.152 62.300 -0.246 0.000 1.082 356 V CB -0.991 30.496 31.823 -0.560 0.000 0.680 356 V HN 0.105 nan 8.190 nan 0.000 0.469 357 N N -0.226 118.341 118.700 -0.221 0.000 2.422 357 N HA 0.053 4.792 4.740 -0.001 0.000 0.181 357 N C 0.591 175.991 175.510 -0.184 0.000 1.080 357 N CA 0.253 53.173 53.050 -0.217 0.000 0.893 357 N CB 0.009 38.360 38.487 -0.226 0.000 0.973 357 N HN 0.531 nan 8.380 nan 0.000 0.456 358 K N 2.067 122.352 120.400 -0.191 0.000 2.326 358 K HA 0.155 4.475 4.320 -0.001 0.000 0.275 358 K C -2.260 174.225 176.600 -0.191 0.000 1.018 358 K CA -1.315 54.805 56.287 -0.279 0.000 0.962 358 K CB 0.338 32.675 32.500 -0.271 0.000 0.953 358 K HN 0.011 nan 8.250 nan 0.000 0.475 359 P HA 0.133 nan 4.420 nan 0.000 0.272 359 P C -0.218 177.039 177.300 -0.071 0.000 1.223 359 P CA -0.236 62.796 63.100 -0.114 0.000 0.784 359 P CB 0.816 32.411 31.700 -0.174 0.000 0.923 360 R N 0.426 120.928 120.500 0.004 0.000 2.280 360 R HA 0.117 4.456 4.340 -0.001 0.000 0.195 360 R C 0.584 176.902 176.300 0.029 0.000 0.935 360 R CA 0.388 56.465 56.100 -0.038 0.000 1.033 360 R CB -1.154 29.101 30.300 -0.074 0.000 0.964 360 R HN 0.663 nan 8.270 nan 0.000 0.489 361 C N -0.926 118.418 119.300 0.073 0.000 2.325 361 C HA 0.703 5.163 4.460 -0.001 0.000 0.370 361 C C -2.204 172.864 174.990 0.130 0.000 1.217 361 C CA -2.696 56.374 59.018 0.086 0.000 2.254 361 C CB 1.217 29.009 27.740 0.087 0.000 2.282 361 C HN 0.110 nan 8.230 nan 0.000 0.564 362 P HA 0.373 nan 4.420 nan 0.000 0.267 362 P C -0.836 176.506 177.300 0.070 0.000 1.200 362 P CA 0.362 63.471 63.100 0.015 0.000 0.772 362 P CB 0.008 31.735 31.700 0.044 0.000 0.855 363 F N -0.656 119.124 119.950 -0.283 0.000 2.591 363 F HA 0.618 5.145 4.527 -0.001 0.000 0.309 363 F C -0.795 174.716 175.800 -0.482 0.000 1.098 363 F CA -0.733 57.122 58.000 -0.241 0.000 0.937 363 F CB 1.717 40.598 39.000 -0.199 0.000 1.250 363 F HN 0.256 nan 8.300 nan 0.000 0.447 364 H N 1.718 120.932 119.070 0.240 0.000 3.021 364 H HA 0.264 4.820 4.556 -0.001 0.000 0.293 364 H C -1.226 174.362 175.328 0.433 0.000 1.244 364 H CA -0.521 55.745 56.048 0.363 0.000 1.596 364 H CB 1.704 31.644 29.762 0.296 0.000 1.720 364 H HN 0.782 nan 8.280 nan 0.000 0.537 365 S N 1.211 117.224 115.700 0.521 0.000 2.541 365 S HA 0.162 4.632 4.470 -0.001 0.000 0.283 365 S C 1.337 175.978 174.600 0.068 0.000 1.196 365 S CA -0.233 58.111 58.200 0.240 0.000 1.062 365 S CB 1.005 64.353 63.200 0.248 0.000 1.009 365 S HN 0.622 nan 8.310 nan 0.000 0.502 366 S N 2.983 118.477 115.700 -0.342 0.000 2.561 366 S HA 0.088 4.557 4.470 -0.001 0.000 0.225 366 S C 0.726 175.224 174.600 -0.169 0.000 0.977 366 S CA -0.207 57.736 58.200 -0.428 0.000 0.926 366 S CB -0.340 62.494 63.200 -0.609 0.000 0.769 366 S HN 0.531 nan 8.310 nan 0.000 0.533 367 S N 2.326 117.989 115.700 -0.061 0.000 2.573 367 S HA 0.419 4.888 4.470 -0.001 0.000 0.277 367 S C 0.261 174.826 174.600 -0.058 0.000 1.346 367 S CA -0.277 57.917 58.200 -0.010 0.000 1.034 367 S CB 0.303 63.544 63.200 0.068 0.000 0.879 367 S HN 0.387 nan 8.310 nan 0.000 0.528 368 R N 1.304 121.783 120.500 -0.035 0.000 2.740 368 R HA 0.430 4.769 4.340 -0.001 0.000 0.273 368 R C -0.505 175.845 176.300 0.084 0.000 0.998 368 R CA -0.543 55.517 56.100 -0.067 0.000 0.900 368 R CB 1.247 31.443 30.300 -0.173 0.000 1.223 368 R HN 0.751 nan 8.270 nan 0.000 0.466 369 D N -0.008 120.498 120.400 0.177 0.000 3.507 369 D HA -0.190 4.449 4.640 -0.001 0.000 0.195 369 D C 0.420 176.795 176.300 0.125 0.000 1.323 369 D CA 1.921 56.002 54.000 0.135 0.000 1.106 369 D CB -1.141 39.699 40.800 0.068 0.000 0.619 369 D HN 0.907 nan 8.370 nan 0.000 0.732 370 G N -1.715 107.132 108.800 0.079 0.000 2.787 370 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.685 370 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.685 370 G C -0.169 174.784 174.900 0.089 0.000 1.437 370 G CA -0.047 45.114 45.100 0.101 0.000 0.872 370 G HN 0.555 nan 8.290 nan 0.000 0.566 374 N N 2.358 121.079 118.700 0.035 0.000 2.457 374 N HA 0.131 4.870 4.740 -0.001 0.000 0.180 374 N C 1.026 176.483 175.510 -0.088 0.000 1.050 374 N CA 1.139 54.191 53.050 0.004 0.000 0.906 374 N CB 0.147 38.656 38.487 0.037 0.000 0.968 374 N HN 1.244 nan 8.380 nan 0.000 0.445 375 G N 0.180 108.817 108.800 -0.271 0.000 2.160 375 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.244 375 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.244 375 G C 0.471 174.950 174.900 -0.702 0.000 1.022 375 G CA 0.488 45.239 45.100 -0.581 0.000 0.741 375 G HN 0.682 nan 8.290 nan 0.000 0.508 376 Y N -0.340 119.616 120.300 -0.574 0.000 2.241 376 Y HA -0.165 4.385 4.550 -0.001 0.000 0.286 376 Y C 2.295 178.047 175.900 -0.246 0.000 1.166 376 Y CA 1.794 59.709 58.100 -0.308 0.000 1.203 376 Y CB -0.852 37.510 38.460 -0.162 0.000 0.977 376 Y HN 0.626 nan 8.280 nan 0.000 0.529 377 Y N 0.170 119.951 120.300 -0.866 0.000 2.583 377 Y HA 0.418 4.968 4.550 -0.000 0.000 0.293 377 Y C 1.862 177.632 175.900 -0.217 0.000 1.157 377 Y CA -0.818 56.952 58.100 -0.550 0.000 1.315 377 Y CB -1.195 36.879 38.460 -0.642 0.000 1.021 377 Y HN 0.347 nan 8.280 nan 0.000 0.536 378 G N 1.419 110.200 108.800 -0.032 0.000 2.651 378 G HA2 -0.449 3.511 3.960 -0.001 0.000 0.315 378 G HA3 -0.449 3.511 3.960 -0.001 0.000 0.315 378 G C 1.307 176.281 174.900 0.123 0.000 1.258 378 G CA 1.894 47.017 45.100 0.039 0.000 1.002 378 G HN 0.989 nan 8.290 nan 0.000 0.551 379 S N -0.148 115.586 115.700 0.057 0.000 2.575 379 S HA 0.475 4.945 4.470 -0.001 0.000 0.215 379 S C 1.018 175.626 174.600 0.013 0.000 0.966 379 S CA 0.807 59.031 58.200 0.039 0.000 0.911 379 S CB 0.226 63.438 63.200 0.019 0.000 0.780 379 S HN 1.239 nan 8.310 nan 0.000 0.514 380 L N 3.884 125.109 121.223 0.004 0.000 2.543 380 L HA 0.094 4.433 4.340 -0.001 0.000 0.285 380 L C 0.716 177.546 176.870 -0.067 0.000 1.236 380 L CA 0.182 54.986 54.840 -0.060 0.000 0.871 380 L CB 0.196 42.207 42.059 -0.080 0.000 1.121 380 L HN 0.453 nan 8.230 nan 0.000 0.501 381 Q N 3.475 123.208 119.800 -0.112 0.000 2.369 381 Q HA -0.091 4.248 4.340 -0.001 0.000 0.295 381 Q C -0.322 175.675 176.000 -0.005 0.000 1.075 381 Q CA 0.522 56.264 55.803 -0.101 0.000 0.941 381 Q CB -0.125 28.445 28.738 -0.279 0.000 1.260 381 Q HN 0.815 nan 8.270 nan 0.000 0.417 382 N N 1.200 119.953 118.700 0.087 0.000 2.282 382 N HA 0.130 4.870 4.740 -0.001 0.000 0.240 382 N C -0.969 174.657 175.510 0.193 0.000 1.182 382 N CA -0.386 52.742 53.050 0.130 0.000 0.874 382 N CB 0.001 38.507 38.487 0.032 0.000 1.126 382 N HN 0.633 nan 8.380 nan 0.000 0.516 383 Y N -2.537 117.828 120.300 0.109 0.000 2.625 383 Y HA 0.804 5.354 4.550 -0.001 0.000 0.338 383 Y C -0.750 175.212 175.900 0.103 0.000 1.123 383 Y CA -1.195 56.938 58.100 0.056 0.000 1.046 383 Y CB 0.915 39.392 38.460 0.028 0.000 1.299 383 Y HN 0.038 nan 8.280 nan 0.000 0.464 384 T N -0.149 114.524 114.554 0.197 0.000 2.883 384 T HA 0.724 5.073 4.350 -0.001 0.000 0.301 384 T C -2.758 172.054 174.700 0.188 0.000 1.158 384 T CA -1.414 60.770 62.100 0.139 0.000 1.007 384 T CB 1.385 70.297 68.868 0.075 0.000 1.186 384 T HN 0.839 nan 8.240 nan 0.000 0.499 385 P HA 0.630 nan 4.420 nan 0.000 0.275 385 P C -0.849 176.547 177.300 0.160 0.000 1.266 385 P CA -0.488 62.681 63.100 0.114 0.000 0.793 385 P CB 1.040 32.788 31.700 0.081 0.000 1.074 386 S N -1.503 114.247 115.700 0.083 0.000 2.537 386 S HA 0.335 4.805 4.470 -0.001 0.000 0.270 386 S C 0.610 175.236 174.600 0.043 0.000 1.142 386 S CA -0.537 57.712 58.200 0.081 0.000 0.870 386 S CB 1.156 64.313 63.200 -0.071 0.000 1.112 386 S HN 0.333 nan 8.310 nan 0.000 0.466 387 S N 2.293 118.026 115.700 0.055 0.000 2.527 387 S HA 0.285 4.754 4.470 -0.001 0.000 0.222 387 S C 0.537 175.142 174.600 0.008 0.000 0.985 387 S CA 0.121 58.338 58.200 0.029 0.000 0.921 387 S CB -0.333 62.888 63.200 0.034 0.000 0.772 387 S HN 0.541 nan 8.310 nan 0.000 0.529 388 L N 1.582 122.805 121.223 -0.001 0.000 2.416 388 L HA 0.417 4.757 4.340 -0.001 0.000 0.262 388 L C -2.322 174.510 176.870 -0.062 0.000 1.093 388 L CA -2.564 52.259 54.840 -0.027 0.000 0.801 388 L CB -0.361 41.685 42.059 -0.022 0.000 1.191 388 L HN -0.124 nan 8.230 nan 0.000 0.459 389 P HA 0.223 nan 4.420 nan 0.000 0.266 389 P C -0.169 177.038 177.300 -0.155 0.000 1.193 389 P CA 0.131 63.172 63.100 -0.099 0.000 0.770 389 P CB 0.621 32.264 31.700 -0.095 0.000 0.836 390 G N 0.427 109.120 108.800 -0.178 0.000 2.348 390 G HA2 0.237 4.196 3.960 -0.001 0.000 0.296 390 G HA3 0.237 4.196 3.960 -0.001 0.000 0.296 390 G C -1.620 173.136 174.900 -0.239 0.000 1.258 390 G CA -0.752 44.191 45.100 -0.262 0.000 0.868 390 G HN 0.276 nan 8.290 nan 0.000 0.488 391 Y N 1.574 121.802 120.300 -0.120 0.000 2.632 391 Y HA 0.348 4.898 4.550 -0.001 0.000 0.329 391 Y C 0.778 176.646 175.900 -0.053 0.000 1.174 391 Y CA 0.306 58.360 58.100 -0.076 0.000 1.469 391 Y CB 0.768 39.196 38.460 -0.052 0.000 1.242 391 Y HN -0.077 nan 8.280 nan 0.000 0.540 392 K N 4.245 124.709 120.400 0.106 0.000 2.307 392 K HA 0.253 4.573 4.320 -0.001 0.000 0.263 392 K C -0.375 176.273 176.600 0.080 0.000 0.973 392 K CA -0.664 55.661 56.287 0.063 0.000 0.846 392 K CB 1.482 33.992 32.500 0.017 0.000 1.100 392 K HN 0.707 nan 8.250 nan 0.000 0.438 393 E N 1.113 121.353 120.200 0.066 0.000 2.418 393 E HA -0.067 4.283 4.350 -0.001 0.000 0.261 393 E C -0.337 176.290 176.600 0.045 0.000 1.070 393 E CA 0.211 56.645 56.400 0.055 0.000 0.931 393 E CB 0.513 30.238 29.700 0.043 0.000 0.954 393 E HN 0.263 nan 8.360 nan 0.000 0.439 394 D N 1.970 122.397 120.400 0.044 0.000 2.493 394 D HA 0.085 4.724 4.640 -0.001 0.000 0.235 394 D C -0.065 176.251 176.300 0.027 0.000 1.117 394 D CA -0.232 53.789 54.000 0.034 0.000 0.930 394 D CB 0.393 41.216 40.800 0.038 0.000 1.010 394 D HN 0.241 nan 8.370 nan 0.000 0.514 395 K N 0.441 120.854 120.400 0.023 0.000 2.362 395 K HA -0.097 4.223 4.320 -0.001 0.000 0.200 395 K C 1.899 178.507 176.600 0.014 0.000 1.046 395 K CA 0.846 57.144 56.287 0.019 0.000 0.952 395 K CB 0.170 32.681 32.500 0.017 0.000 0.753 395 K HN 0.337 nan 8.250 nan 0.000 0.466 396 S N 0.508 116.216 115.700 0.013 0.000 2.447 396 S HA -0.073 4.397 4.470 -0.001 0.000 0.233 396 S C 1.983 176.586 174.600 0.005 0.000 1.006 396 S CA 0.832 59.037 58.200 0.009 0.000 0.957 396 S CB -0.067 63.138 63.200 0.009 0.000 0.773 396 S HN 0.264 nan 8.310 nan 0.000 0.507 397 A N 1.173 123.997 122.820 0.007 0.000 2.238 397 A HA 0.283 4.602 4.320 -0.001 0.000 0.208 397 A C 1.146 178.727 177.584 -0.004 0.000 1.177 397 A CA -0.368 51.669 52.037 -0.001 0.000 0.804 397 A CB -0.523 18.480 19.000 0.005 0.000 0.823 397 A HN 0.573 nan 8.150 nan 0.000 0.482 398 R N 1.047 121.549 120.500 0.003 0.000 2.583 398 R HA -0.018 4.321 4.340 -0.001 0.000 0.274 398 R C -0.923 175.375 176.300 -0.003 0.000 0.998 398 R CA -0.011 56.093 56.100 0.006 0.000 1.081 398 R CB 0.149 30.455 30.300 0.011 0.000 0.940 398 R HN 0.239 nan 8.270 nan 0.000 0.413 399 D N 4.937 125.336 120.400 -0.001 0.000 2.390 399 D HA 0.169 4.809 4.640 -0.001 0.000 0.249 399 D C -2.089 174.213 176.300 0.002 0.000 1.144 399 D CA -1.462 52.531 54.000 -0.011 0.000 0.880 399 D CB 0.964 41.762 40.800 -0.004 0.000 1.182 399 D HN 0.321 nan 8.370 nan 0.000 0.451 400 P HA 0.043 nan 4.420 nan 0.000 0.268 400 P C -0.347 176.974 177.300 0.036 0.000 1.208 400 P CA -0.139 62.962 63.100 0.002 0.000 0.777 400 P CB 0.393 32.080 31.700 -0.022 0.000 0.875 401 K N 1.100 121.523 120.400 0.038 0.000 2.586 401 K HA -0.022 4.298 4.320 -0.001 0.000 0.280 401 K C -0.322 176.357 176.600 0.132 0.000 0.972 401 K CA 0.757 57.078 56.287 0.056 0.000 1.040 401 K CB -0.069 32.437 32.500 0.010 0.000 0.870 401 K HN 0.361 nan 8.250 nan 0.000 0.497 402 F N 4.418 124.336 119.950 -0.053 0.000 2.434 402 F HA 0.222 4.749 4.527 -0.000 0.000 0.355 402 F C -0.475 175.253 175.800 -0.120 0.000 1.115 402 F CA -1.678 56.291 58.000 -0.051 0.000 1.010 402 F CB 0.508 39.522 39.000 0.023 0.000 1.234 402 F HN 0.354 nan 8.300 nan 0.000 0.439 403 N N 6.297 124.757 118.700 -0.400 0.000 2.411 403 N HA 0.153 4.893 4.740 -0.001 0.000 0.259 403 N C 0.872 175.875 175.510 -0.846 0.000 1.103 403 N CA 0.027 52.683 53.050 -0.656 0.000 0.954 403 N CB 0.807 38.821 38.487 -0.789 0.000 1.085 403 N HN 0.850 nan 8.380 nan 0.000 0.485 404 L N 2.575 123.367 121.223 -0.718 0.000 2.376 404 L HA -0.043 4.297 4.340 -0.001 0.000 0.219 404 L C 2.077 178.898 176.870 -0.082 0.000 1.133 404 L CA 0.614 55.146 54.840 -0.514 0.000 0.816 404 L CB -0.329 41.569 42.059 -0.269 0.000 0.933 404 L HN 0.582 nan 8.230 nan 0.000 0.449 405 A N -0.502 122.224 122.820 -0.158 0.000 2.076 405 A HA -0.223 4.096 4.320 -0.001 0.000 0.220 405 A C 1.873 179.584 177.584 0.212 0.000 1.160 405 A CA 1.282 53.395 52.037 0.127 0.000 0.653 405 A CB -0.879 18.111 19.000 -0.016 0.000 0.801 405 A HN 0.531 nan 8.150 nan 0.000 0.455 406 H N -0.918 118.179 119.070 0.046 0.000 2.545 406 H HA 0.063 4.618 4.556 -0.001 0.000 0.282 406 H C 1.680 177.130 175.328 0.203 0.000 1.020 406 H CA 1.047 57.178 56.048 0.138 0.000 1.243 406 H CB -0.033 29.858 29.762 0.215 0.000 1.377 406 H HN 0.775 nan 8.280 nan 0.000 0.581 407 I N -2.013 118.718 120.570 0.269 0.000 4.655 407 I HA 0.261 4.430 4.170 -0.001 0.000 0.333 407 I C -0.032 176.129 176.117 0.073 0.000 1.312 407 I CA -0.328 61.110 61.300 0.231 0.000 1.270 407 I CB 0.892 39.069 38.000 0.296 0.000 1.318 407 I HN 0.042 nan 8.210 nan 0.000 0.456 408 E N 0.894 121.112 120.200 0.030 0.000 2.454 408 E HA 0.435 4.785 4.350 -0.001 0.000 0.279 408 E C -0.934 175.547 176.600 -0.197 0.000 1.029 408 E CA -0.960 55.359 56.400 -0.135 0.000 0.831 408 E CB 1.572 31.109 29.700 -0.271 0.000 1.405 408 E HN -0.075 nan 8.360 nan 0.000 0.463 409 K N -0.384 119.765 120.400 -0.419 0.000 2.391 409 K HA 0.195 4.515 4.320 -0.001 0.000 0.197 409 K C -0.379 175.635 176.600 -0.976 0.000 1.087 409 K CA 0.315 56.321 56.287 -0.469 0.000 1.012 409 K CB 0.720 33.078 32.500 -0.236 0.000 0.925 409 K HN 0.394 nan 8.250 nan 0.000 0.547 410 E N -0.319 119.184 120.200 -1.163 0.000 2.256 410 E HA 0.302 4.652 4.350 -0.001 0.000 0.267 410 E C -0.674 175.228 176.600 -1.164 0.000 0.892 410 E CA -0.490 55.290 56.400 -1.034 0.000 0.775 410 E CB 1.327 30.707 29.700 -0.533 0.000 1.207 410 E HN -0.014 nan 8.360 nan 0.000 0.420 411 F N -0.178 119.727 119.950 -0.074 0.000 2.915 411 F HA 0.194 4.721 4.527 -0.001 0.000 0.347 411 F C 0.279 176.130 175.800 0.084 0.000 1.104 411 F CA -0.516 57.450 58.000 -0.058 0.000 1.126 411 F CB 0.820 39.779 39.000 -0.068 0.000 1.145 411 F HN 0.273 nan 8.300 nan 0.000 0.541 412 E N 1.170 121.587 120.200 0.360 0.000 2.390 412 E HA 0.214 4.563 4.350 -0.001 0.000 0.261 412 E C -0.124 176.762 176.600 0.477 0.000 1.076 412 E CA -0.175 56.433 56.400 0.347 0.000 0.905 412 E CB 1.083 30.918 29.700 0.225 0.000 0.984 412 E HN -0.128 nan 8.360 nan 0.000 0.427 413 V N 3.758 123.845 119.914 0.288 0.000 2.446 413 V HA 0.151 4.271 4.120 -0.001 0.000 0.276 413 V C -0.620 175.674 176.094 0.334 0.000 1.030 413 V CA 0.199 62.682 62.300 0.305 0.000 1.033 413 V CB -0.453 31.474 31.823 0.173 0.000 0.993 413 V HN 0.562 nan 8.190 nan 0.000 0.477 414 W N 4.646 126.016 121.300 0.117 0.000 2.937 414 W HA 0.374 5.034 4.660 0.000 0.000 0.360 414 W C -0.881 175.563 176.519 -0.125 0.000 1.215 414 W CA -1.418 55.787 57.345 -0.233 0.000 1.183 414 W CB 1.381 30.286 29.460 -0.925 0.000 1.458 414 W HN 0.546 nan 8.180 nan 0.000 0.574 415 N N 2.088 120.561 118.700 -0.378 0.000 2.663 415 N HA 0.106 4.845 4.740 -0.001 0.000 0.250 415 N C -1.030 174.149 175.510 -0.550 0.000 1.129 415 N CA -0.122 52.713 53.050 -0.357 0.000 0.995 415 N CB -0.243 38.042 38.487 -0.336 0.000 1.324 415 N HN 0.273 nan 8.380 nan 0.000 0.512 416 W N 1.130 122.330 121.300 -0.166 0.000 2.388 416 W HA 0.145 4.804 4.660 -0.001 0.000 0.308 416 W C 0.684 177.145 176.519 -0.098 0.000 1.263 416 W CA -0.606 56.673 57.345 -0.110 0.000 1.286 416 W CB 0.457 29.936 29.460 0.032 0.000 1.294 416 W HN 0.345 nan 8.180 nan 0.000 0.493 417 D N 3.017 123.441 120.400 0.040 0.000 2.426 417 D HA -0.174 4.466 4.640 -0.001 0.000 0.261 417 D C 0.801 177.233 176.300 0.219 0.000 1.245 417 D CA 0.493 54.544 54.000 0.085 0.000 0.917 417 D CB 0.233 41.047 40.800 0.024 0.000 1.123 417 D HN 0.532 nan 8.370 nan 0.000 0.508 418 Y N 4.223 124.589 120.300 0.111 0.000 2.224 418 Y HA -0.208 4.342 4.550 -0.000 0.000 0.289 418 Y C 2.148 178.127 175.900 0.131 0.000 1.146 418 Y CA 0.993 59.172 58.100 0.131 0.000 1.182 418 Y CB 0.308 38.830 38.460 0.104 0.000 0.983 418 Y HN 0.418 nan 8.280 nan 0.000 0.524 419 R N -0.354 120.349 120.500 0.339 0.000 2.152 419 R HA -0.163 4.177 4.340 -0.001 0.000 0.232 419 R C 2.310 178.724 176.300 0.189 0.000 1.117 419 R CA 0.923 57.180 56.100 0.261 0.000 0.981 419 R CB -0.391 30.036 30.300 0.212 0.000 0.870 419 R HN 0.350 nan 8.270 nan 0.000 0.451 420 A N 0.789 123.715 122.820 0.177 0.000 2.016 420 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 420 A C 1.652 179.315 177.584 0.131 0.000 1.162 420 A CA 1.442 53.564 52.037 0.142 0.000 0.662 420 A CB -0.141 18.953 19.000 0.156 0.000 0.812 420 A HN 0.274 nan 8.150 nan 0.000 0.450 421 D N -0.964 119.527 120.400 0.152 0.000 2.213 421 D HA -0.032 4.607 4.640 -0.001 0.000 0.205 421 D C 0.077 176.452 176.300 0.124 0.000 0.961 421 D CA 0.863 54.920 54.000 0.096 0.000 0.853 421 D CB 0.234 41.050 40.800 0.026 0.000 0.967 421 D HN 0.314 nan 8.370 nan 0.000 0.496 422 D N -0.933 119.591 120.400 0.207 0.000 2.931 422 D HA 0.073 4.713 4.640 -0.001 0.000 0.215 422 D C -1.060 175.255 176.300 0.025 0.000 1.297 422 D CA -0.302 53.794 54.000 0.161 0.000 0.892 422 D CB 1.523 42.526 40.800 0.338 0.000 1.642 422 D HN 0.026 nan 8.370 nan 0.000 0.560 423 S N 2.013 117.584 115.700 -0.214 0.000 2.809 423 S HA 0.135 4.604 4.470 -0.001 0.000 0.248 423 S C 0.018 174.003 174.600 -1.025 0.000 1.071 423 S CA -0.678 57.059 58.200 -0.771 0.000 1.059 423 S CB 0.243 63.167 63.200 -0.459 0.000 0.923 423 S HN 0.320 nan 8.310 nan 0.000 0.516 424 D N 1.549 121.632 120.400 -0.529 0.000 2.631 424 D HA 0.232 4.872 4.640 -0.001 0.000 0.227 424 D C 0.188 176.327 176.300 -0.269 0.000 1.146 424 D CA -0.631 53.200 54.000 -0.280 0.000 1.009 424 D CB -0.448 40.340 40.800 -0.020 0.000 1.057 424 D HN 0.513 nan 8.370 nan 0.000 0.509 425 Y N -0.036 120.040 120.300 -0.375 0.000 2.475 425 Y HA -0.018 4.532 4.550 -0.001 0.000 0.289 425 Y C 0.920 176.479 175.900 -0.569 0.000 1.121 425 Y CA 0.233 57.954 58.100 -0.632 0.000 1.257 425 Y CB 0.180 37.946 38.460 -1.157 0.000 1.026 425 Y HN 0.316 nan 8.280 nan 0.000 0.555 426 Y N -2.071 118.311 120.300 0.136 0.000 2.483 426 Y HA 0.027 4.576 4.550 -0.001 0.000 0.258 426 Y C 2.221 178.182 175.900 0.101 0.000 1.083 426 Y CA 0.135 58.301 58.100 0.111 0.000 1.283 426 Y CB -0.117 38.406 38.460 0.105 0.000 1.178 426 Y HN -0.094 nan 8.280 nan 0.000 0.515 427 T N 0.508 115.192 114.554 0.218 0.000 2.622 427 T HA -0.233 4.117 4.350 -0.001 0.000 0.266 427 T C 1.743 176.545 174.700 0.169 0.000 1.047 427 T CA 1.920 64.155 62.100 0.225 0.000 1.159 427 T CB -0.290 68.761 68.868 0.305 0.000 0.863 427 T HN 0.375 nan 8.240 nan 0.000 0.422 428 Q N 0.226 120.049 119.800 0.040 0.000 2.079 428 Q HA -0.045 4.294 4.340 -0.001 0.000 0.200 428 Q C -0.448 175.336 176.000 -0.360 0.000 0.974 428 Q CA 1.252 56.990 55.803 -0.109 0.000 0.840 428 Q CB -1.030 27.590 28.738 -0.197 0.000 0.898 428 Q HN 0.458 nan 8.270 nan 0.000 0.430 429 P HA -0.147 nan 4.420 nan 0.000 0.215 429 P C 1.381 178.776 177.300 0.158 0.000 1.153 429 P CA 1.896 64.892 63.100 -0.174 0.000 0.853 429 P CB -0.387 31.358 31.700 0.075 0.000 0.788 430 G N 0.301 109.226 108.800 0.208 0.000 2.446 430 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.217 430 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.217 430 G C 1.274 176.310 174.900 0.227 0.000 1.168 430 G CA 1.023 46.281 45.100 0.263 0.000 0.771 430 G HN 0.166 nan 8.290 nan 0.000 0.551 431 D N -0.752 119.751 120.400 0.171 0.000 2.117 431 D HA -0.114 4.525 4.640 -0.001 0.000 0.197 431 D C 1.944 178.302 176.300 0.096 0.000 0.987 431 D CA 0.827 54.907 54.000 0.133 0.000 0.829 431 D CB -0.332 40.568 40.800 0.167 0.000 0.961 431 D HN 0.394 nan 8.370 nan 0.000 0.460 432 Y N 0.224 120.505 120.300 -0.033 0.000 2.163 432 Y HA -0.278 4.271 4.550 -0.001 0.000 0.288 432 Y C 2.317 178.213 175.900 -0.007 0.000 1.136 432 Y CA 1.379 59.472 58.100 -0.012 0.000 1.147 432 Y CB -0.742 37.717 38.460 -0.002 0.000 0.987 432 Y HN -0.009 nan 8.280 nan 0.000 0.509 433 Y N 1.220 121.439 120.300 -0.135 0.000 2.081 433 Y HA -0.301 4.248 4.550 -0.001 0.000 0.280 433 Y C 2.507 178.246 175.900 -0.268 0.000 1.163 433 Y CA 2.402 60.322 58.100 -0.301 0.000 1.135 433 Y CB -0.552 37.755 38.460 -0.254 0.000 0.970 433 Y HN 0.039 nan 8.280 nan 0.000 0.498 434 R N -0.111 120.304 120.500 -0.141 0.000 2.152 434 R HA -0.133 4.206 4.340 -0.001 0.000 0.232 434 R C 2.537 178.688 176.300 -0.248 0.000 1.117 434 R CA 1.355 57.337 56.100 -0.196 0.000 0.981 434 R CB -0.506 29.803 30.300 0.015 0.000 0.870 434 R HN 0.541 nan 8.270 nan 0.000 0.451 435 S N 0.477 116.035 115.700 -0.238 0.000 2.481 435 S HA -0.007 4.463 4.470 -0.001 0.000 0.231 435 S C 0.960 175.368 174.600 -0.320 0.000 0.996 435 S CA 0.224 58.287 58.200 -0.228 0.000 0.942 435 S CB -0.219 62.886 63.200 -0.158 0.000 0.768 435 S HN 0.113 nan 8.310 nan 0.000 0.520 436 L N 2.737 123.672 121.223 -0.479 0.000 2.426 436 L HA 0.347 4.686 4.340 -0.001 0.000 0.271 436 L C -2.162 174.485 176.870 -0.372 0.000 1.169 436 L CA -2.187 52.362 54.840 -0.484 0.000 0.836 436 L CB -0.059 41.631 42.059 -0.616 0.000 1.112 436 L HN 0.085 nan 8.230 nan 0.000 0.465 437 P HA -0.008 nan 4.420 nan 0.000 0.270 437 P C 0.184 177.338 177.300 -0.244 0.000 1.223 437 P CA -0.168 62.801 63.100 -0.219 0.000 0.785 437 P CB 0.719 32.321 31.700 -0.163 0.000 0.923 438 A N 2.658 125.364 122.820 -0.189 0.000 1.940 438 A HA -0.219 4.101 4.320 -0.001 0.000 0.219 438 A C 1.740 179.224 177.584 -0.167 0.000 1.176 438 A CA 2.039 53.971 52.037 -0.175 0.000 0.631 438 A CB -1.253 17.682 19.000 -0.108 0.000 0.814 438 A HN 0.693 nan 8.150 nan 0.000 0.446 439 D N -0.360 119.958 120.400 -0.138 0.000 2.183 439 D HA -0.203 4.436 4.640 -0.001 0.000 0.203 439 D C 1.718 177.923 176.300 -0.157 0.000 0.969 439 D CA 1.389 55.321 54.000 -0.113 0.000 0.842 439 D CB -0.596 40.160 40.800 -0.073 0.000 0.957 439 D HN 0.692 nan 8.370 nan 0.000 0.484 440 E N 1.216 121.291 120.200 -0.210 0.000 2.047 440 E HA -0.161 4.188 4.350 -0.001 0.000 0.191 440 E C 2.029 178.432 176.600 -0.328 0.000 0.987 440 E CA 0.751 56.991 56.400 -0.266 0.000 0.799 440 E CB 0.113 29.633 29.700 -0.300 0.000 0.752 440 E HN 0.138 nan 8.360 nan 0.000 0.449 441 K N 0.262 120.413 120.400 -0.414 0.000 2.089 441 K HA -0.204 4.116 4.320 -0.001 0.000 0.210 441 K C 2.136 178.276 176.600 -0.768 0.000 1.048 441 K CA 1.542 57.468 56.287 -0.603 0.000 0.926 441 K CB -0.063 32.074 32.500 -0.606 0.000 0.714 441 K HN 0.131 nan 8.250 nan 0.000 0.448 442 E N 0.577 120.529 120.200 -0.414 0.000 2.072 442 E HA -0.123 4.227 4.350 -0.001 0.000 0.191 442 E C 2.030 178.566 176.600 -0.107 0.000 0.985 442 E CA 0.978 57.258 56.400 -0.199 0.000 0.801 442 E CB -0.101 29.575 29.700 -0.040 0.000 0.750 442 E HN 0.268 nan 8.360 nan 0.000 0.452 443 R N 0.358 120.788 120.500 -0.116 0.000 2.083 443 R HA -0.161 4.179 4.340 -0.001 0.000 0.237 443 R C 2.486 178.761 176.300 -0.041 0.000 1.137 443 R CA 1.216 57.282 56.100 -0.057 0.000 0.951 443 R CB -0.561 29.690 30.300 -0.082 0.000 0.851 443 R HN 0.107 nan 8.270 nan 0.000 0.434 444 L N 0.443 121.592 121.223 -0.122 0.000 1.989 444 L HA -0.208 4.132 4.340 -0.001 0.000 0.211 444 L C 1.896 178.806 176.870 0.066 0.000 1.071 444 L CA 1.929 56.737 54.840 -0.052 0.000 0.749 444 L CB -0.625 41.350 42.059 -0.140 0.000 0.890 444 L HN 0.230 nan 8.230 nan 0.000 0.431 445 H N -1.436 117.663 119.070 0.048 0.000 2.319 445 H HA -0.229 4.326 4.556 -0.001 0.000 0.297 445 H C 1.845 177.213 175.328 0.067 0.000 1.097 445 H CA 1.415 57.494 56.048 0.051 0.000 1.285 445 H CB -0.091 29.701 29.762 0.051 0.000 1.368 445 H HN 0.511 nan 8.280 nan 0.000 0.495 446 D N -0.426 120.096 120.400 0.203 0.000 2.149 446 D HA -0.099 4.541 4.640 -0.001 0.000 0.201 446 D C 1.976 178.352 176.300 0.126 0.000 0.972 446 D CA 1.355 55.474 54.000 0.198 0.000 0.835 446 D CB 0.063 40.983 40.800 0.201 0.000 0.966 446 D HN 0.185 nan 8.370 nan 0.000 0.476 447 T N -0.013 114.615 114.554 0.123 0.000 2.708 447 T HA -0.107 4.243 4.350 -0.001 0.000 0.266 447 T C 2.031 176.845 174.700 0.190 0.000 1.037 447 T CA 1.047 63.229 62.100 0.137 0.000 1.146 447 T CB -0.225 68.732 68.868 0.148 0.000 0.865 447 T HN 0.189 nan 8.240 nan 0.000 0.435 448 I N 1.063 121.763 120.570 0.217 0.000 2.202 448 I HA -0.064 4.106 4.170 -0.001 0.000 0.242 448 I C 2.935 179.139 176.117 0.146 0.000 1.091 448 I CA 1.258 62.721 61.300 0.271 0.000 1.368 448 I CB -0.749 37.373 38.000 0.203 0.000 1.058 448 I HN 0.308 nan 8.210 nan 0.000 0.410 449 G N 0.198 109.045 108.800 0.080 0.000 2.418 449 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.217 449 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.217 449 G C 1.597 176.468 174.900 -0.048 0.000 1.158 449 G CA 0.535 45.659 45.100 0.040 0.000 0.771 449 G HN 0.310 nan 8.290 nan 0.000 0.545 450 E N 0.815 120.879 120.200 -0.227 0.000 2.085 450 E HA -0.145 4.205 4.350 -0.001 0.000 0.194 450 E C 2.615 179.197 176.600 -0.031 0.000 0.994 450 E CA 1.349 57.498 56.400 -0.419 0.000 0.801 450 E CB -0.397 29.002 29.700 -0.502 0.000 0.743 450 E HN 0.353 nan 8.360 nan 0.000 0.453 451 S N 0.031 115.845 115.700 0.190 0.000 2.345 451 S HA -0.057 4.413 4.470 -0.001 0.000 0.220 451 S C 2.263 177.069 174.600 0.344 0.000 1.031 451 S CA 0.922 59.405 58.200 0.472 0.000 0.996 451 S CB -0.292 63.397 63.200 0.815 0.000 0.882 451 S HN 0.306 nan 8.310 nan 0.000 0.445 452 L N 1.339 122.603 121.223 0.069 0.000 2.129 452 L HA -0.134 4.206 4.340 -0.001 0.000 0.212 452 L C 2.783 179.579 176.870 -0.124 0.000 1.087 452 L CA 1.153 55.844 54.840 -0.249 0.000 0.757 452 L CB -0.653 41.174 42.059 -0.386 0.000 0.896 452 L HN 0.435 nan 8.230 nan 0.000 0.434 453 A N -1.213 121.534 122.820 -0.121 0.000 2.131 453 A HA -0.211 4.109 4.320 -0.001 0.000 0.220 453 A C 1.881 179.308 177.584 -0.261 0.000 1.158 453 A CA 1.231 53.160 52.037 -0.180 0.000 0.665 453 A CB -0.695 18.190 19.000 -0.191 0.000 0.795 453 A HN 0.488 nan 8.150 nan 0.000 0.460 454 H N -1.161 117.816 119.070 -0.155 0.000 2.548 454 H HA 0.161 4.717 4.556 -0.001 0.000 0.265 454 H C 0.023 175.342 175.328 -0.015 0.000 0.969 454 H CA 0.308 56.259 56.048 -0.162 0.000 1.155 454 H CB -0.010 29.448 29.762 -0.507 0.000 1.394 454 H HN 0.223 nan 8.280 nan 0.000 0.570 455 V N 2.482 122.462 119.914 0.110 0.000 2.530 455 V HA -0.023 4.096 4.120 -0.001 0.000 0.282 455 V C 1.576 177.695 176.094 0.042 0.000 1.048 455 V CA 0.518 62.904 62.300 0.143 0.000 0.997 455 V CB 1.549 33.445 31.823 0.122 0.000 0.987 455 V HN 0.435 nan 8.190 nan 0.000 0.477 456 T N 0.289 114.844 114.554 0.002 0.000 3.069 456 T HA 0.144 4.494 4.350 -0.001 0.000 0.252 456 T C 0.489 174.981 174.700 -0.348 0.000 1.053 456 T CA 0.173 62.163 62.100 -0.182 0.000 0.964 456 T CB -0.179 68.539 68.868 -0.250 0.000 1.005 456 T HN 0.667 nan 8.240 nan 0.000 0.532 457 H N 1.237 120.327 119.070 0.033 0.000 2.638 457 H HA 0.407 4.962 4.556 -0.001 0.000 0.317 457 H C 0.466 175.797 175.328 0.006 0.000 1.006 457 H CA -0.695 55.365 56.048 0.021 0.000 1.222 457 H CB 1.926 31.708 29.762 0.033 0.000 1.419 457 H HN 0.126 nan 8.280 nan 0.000 0.489 458 K N 1.980 122.423 120.400 0.072 0.000 2.147 458 K HA -0.157 4.162 4.320 -0.001 0.000 0.205 458 K C 1.048 177.663 176.600 0.024 0.000 1.049 458 K CA 1.362 57.664 56.287 0.025 0.000 0.936 458 K CB 0.369 32.870 32.500 0.002 0.000 0.722 458 K HN 0.539 nan 8.250 nan 0.000 0.446 459 E N 0.872 121.100 120.200 0.047 0.000 2.085 459 E HA -0.191 4.159 4.350 -0.001 0.000 0.194 459 E C 1.835 178.439 176.600 0.006 0.000 0.994 459 E CA 1.179 57.590 56.400 0.019 0.000 0.801 459 E CB -0.288 29.427 29.700 0.023 0.000 0.743 459 E HN 0.309 nan 8.360 nan 0.000 0.453 460 I N 0.285 120.883 120.570 0.046 0.000 2.202 460 I HA -0.246 3.924 4.170 -0.001 0.000 0.242 460 I C 2.123 178.235 176.117 -0.007 0.000 1.091 460 I CA 0.793 62.124 61.300 0.052 0.000 1.368 460 I CB -0.258 37.822 38.000 0.134 0.000 1.058 460 I HN 0.008 nan 8.210 nan 0.000 0.410 461 V N 0.898 120.794 119.914 -0.030 0.000 2.287 461 V HA -0.310 3.810 4.120 -0.001 0.000 0.248 461 V C 2.075 178.098 176.094 -0.118 0.000 1.053 461 V CA 2.080 64.316 62.300 -0.108 0.000 1.027 461 V CB -0.757 31.008 31.823 -0.098 0.000 0.646 461 V HN 0.410 nan 8.190 nan 0.000 0.447 462 D N -0.118 120.228 120.400 -0.090 0.000 2.149 462 D HA -0.194 4.445 4.640 -0.001 0.000 0.198 462 D C 2.131 178.331 176.300 -0.167 0.000 0.990 462 D CA 1.501 55.439 54.000 -0.104 0.000 0.839 462 D CB -0.234 40.523 40.800 -0.072 0.000 0.948 462 D HN 0.457 nan 8.370 nan 0.000 0.460 463 K N 0.293 120.582 120.400 -0.186 0.000 2.057 463 K HA -0.200 4.120 4.320 -0.001 0.000 0.206 463 K C 2.104 178.346 176.600 -0.595 0.000 1.050 463 K CA 1.095 57.189 56.287 -0.320 0.000 0.935 463 K CB 0.107 32.484 32.500 -0.203 0.000 0.715 463 K HN -0.130 nan 8.250 nan 0.000 0.439 464 Q N 1.041 120.606 119.800 -0.391 0.000 2.046 464 Q HA -0.081 4.258 4.340 -0.001 0.000 0.200 464 Q C 1.962 177.638 176.000 -0.541 0.000 0.975 464 Q CA 1.555 57.093 55.803 -0.442 0.000 0.836 464 Q CB -0.252 28.326 28.738 -0.268 0.000 0.896 464 Q HN 0.388 nan 8.270 nan 0.000 0.428 465 L N 0.360 121.420 121.223 -0.271 0.000 2.043 465 L HA -0.226 4.114 4.340 -0.001 0.000 0.212 465 L C 2.427 179.202 176.870 -0.158 0.000 1.075 465 L CA 1.662 56.448 54.840 -0.089 0.000 0.752 465 L CB -0.492 41.534 42.059 -0.054 0.000 0.891 465 L HN 0.294 nan 8.230 nan 0.000 0.432 466 E N -0.547 119.504 120.200 -0.248 0.000 2.110 466 E HA -0.226 4.124 4.350 -0.001 0.000 0.193 466 E C 2.126 178.597 176.600 -0.214 0.000 0.988 466 E CA 1.415 57.685 56.400 -0.217 0.000 0.804 466 E CB -0.025 29.551 29.700 -0.207 0.000 0.745 466 E HN 0.452 nan 8.360 nan 0.000 0.458 467 H N -0.642 118.270 119.070 -0.262 0.000 2.353 467 H HA -0.081 4.475 4.556 -0.001 0.000 0.300 467 H C 2.036 177.179 175.328 -0.309 0.000 1.090 467 H CA 1.442 57.329 56.048 -0.267 0.000 1.327 467 H CB -0.836 28.833 29.762 -0.155 0.000 1.383 467 H HN 0.299 nan 8.280 nan 0.000 0.508 468 F N 1.177 121.024 119.950 -0.170 0.000 2.126 468 F HA -0.204 4.322 4.527 -0.001 0.000 0.299 468 F C 2.698 178.307 175.800 -0.318 0.000 1.096 468 F CA 1.146 58.861 58.000 -0.474 0.000 1.255 468 F CB -0.020 38.574 39.000 -0.678 0.000 0.997 468 F HN 0.086 nan 8.300 nan 0.000 0.479 469 K N 1.054 121.418 120.400 -0.061 0.000 2.026 469 K HA -0.189 4.131 4.320 -0.001 0.000 0.208 469 K C 1.901 178.440 176.600 -0.101 0.000 1.048 469 K CA 1.405 57.650 56.287 -0.070 0.000 0.929 469 K CB -0.078 32.374 32.500 -0.079 0.000 0.713 469 K HN 0.116 nan 8.250 nan 0.000 0.439 470 K N -0.082 120.177 120.400 -0.235 0.000 2.209 470 K HA -0.119 4.201 4.320 -0.001 0.000 0.204 470 K C 2.066 178.583 176.600 -0.139 0.000 1.048 470 K CA 1.060 57.139 56.287 -0.347 0.000 0.940 470 K CB -0.062 31.875 32.500 -0.939 0.000 0.729 470 K HN 0.229 nan 8.250 nan 0.000 0.451 471 A N 0.996 123.815 122.820 -0.002 0.000 1.872 471 A HA -0.100 4.219 4.320 -0.001 0.000 0.214 471 A C 0.761 178.446 177.584 0.168 0.000 1.187 471 A CA 1.127 53.284 52.037 0.200 0.000 0.614 471 A CB 0.178 19.373 19.000 0.325 0.000 0.826 471 A HN 0.278 nan 8.150 nan 0.000 0.442 472 D N -3.421 117.046 120.400 0.112 0.000 2.795 472 D HA 0.229 4.869 4.640 -0.001 0.000 0.206 472 D C -2.735 173.596 176.300 0.050 0.000 1.278 472 D CA -0.990 53.071 54.000 0.102 0.000 0.839 472 D CB 1.432 42.326 40.800 0.156 0.000 1.700 472 D HN -0.179 nan 8.370 nan 0.000 0.549 473 P HA -0.025 nan 4.420 nan 0.000 0.220 473 P C 0.969 178.284 177.300 0.025 0.000 1.148 473 P CA 0.993 64.106 63.100 0.021 0.000 0.803 473 P CB 0.427 32.139 31.700 0.021 0.000 0.782 474 K N -1.791 118.653 120.400 0.074 0.000 2.217 474 K HA -0.118 4.202 4.320 -0.001 0.000 0.202 474 K C 2.110 178.755 176.600 0.074 0.000 1.051 474 K CA 0.784 57.130 56.287 0.099 0.000 0.952 474 K CB -0.458 32.162 32.500 0.200 0.000 0.736 474 K HN 0.256 nan 8.250 nan 0.000 0.453 475 Y N 1.193 121.333 120.300 -0.266 0.000 2.089 475 Y HA -0.309 4.241 4.550 -0.001 0.000 0.282 475 Y C 2.393 178.083 175.900 -0.349 0.000 1.139 475 Y CA 0.965 58.720 58.100 -0.575 0.000 1.123 475 Y CB -0.011 37.846 38.460 -1.005 0.000 0.980 475 Y HN 0.082 nan 8.280 nan 0.000 0.493 476 A N 0.345 123.119 122.820 -0.076 0.000 1.917 476 A HA -0.316 4.003 4.320 -0.001 0.000 0.219 476 A C 2.075 179.595 177.584 -0.107 0.000 1.182 476 A CA 2.124 54.115 52.037 -0.076 0.000 0.633 476 A CB -1.012 17.973 19.000 -0.025 0.000 0.819 476 A HN 0.708 nan 8.150 nan 0.000 0.448 477 E N -0.701 119.439 120.200 -0.100 0.000 2.051 477 E HA -0.116 4.234 4.350 -0.001 0.000 0.192 477 E C 2.098 178.580 176.600 -0.197 0.000 0.991 477 E CA 1.139 57.474 56.400 -0.109 0.000 0.799 477 E CB -0.484 29.176 29.700 -0.066 0.000 0.748 477 E HN 0.498 nan 8.360 nan 0.000 0.449 478 G N 0.448 109.014 108.800 -0.390 0.000 2.418 478 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.217 478 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.217 478 G C 1.657 176.281 174.900 -0.459 0.000 1.158 478 G CA 0.970 45.602 45.100 -0.780 0.000 0.771 478 G HN 0.244 nan 8.290 nan 0.000 0.545 479 V N 0.716 120.435 119.914 -0.326 0.000 2.358 479 V HA -0.144 3.976 4.120 -0.001 0.000 0.246 479 V C 2.666 178.703 176.094 -0.096 0.000 1.047 479 V CA 2.246 64.451 62.300 -0.158 0.000 1.035 479 V CB -0.415 31.225 31.823 -0.304 0.000 0.658 479 V HN 0.417 nan 8.190 nan 0.000 0.452 480 K N 0.305 120.643 120.400 -0.103 0.000 2.032 480 K HA -0.270 4.050 4.320 -0.001 0.000 0.209 480 K C 2.312 178.880 176.600 -0.052 0.000 1.048 480 K CA 2.010 58.257 56.287 -0.066 0.000 0.927 480 K CB -0.183 32.278 32.500 -0.064 0.000 0.712 480 K HN 0.361 nan 8.250 nan 0.000 0.441 481 K N -0.062 120.300 120.400 -0.064 0.000 2.026 481 K HA -0.152 4.168 4.320 -0.001 0.000 0.208 481 K C 2.006 178.596 176.600 -0.016 0.000 1.048 481 K CA 1.360 57.621 56.287 -0.043 0.000 0.929 481 K CB -0.217 32.253 32.500 -0.049 0.000 0.713 481 K HN 0.237 nan 8.250 nan 0.000 0.439 482 A N 1.391 124.219 122.820 0.014 0.000 1.908 482 A HA -0.181 4.139 4.320 -0.001 0.000 0.218 482 A C 2.059 179.730 177.584 0.146 0.000 1.181 482 A CA 1.582 53.680 52.037 0.102 0.000 0.627 482 A CB -0.720 18.380 19.000 0.167 0.000 0.818 482 A HN 0.425 nan 8.150 nan 0.000 0.445 483 L N 0.168 121.432 121.223 0.068 0.000 2.012 483 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 483 L C 2.110 178.994 176.870 0.025 0.000 1.073 483 L CA 2.701 57.564 54.840 0.039 0.000 0.748 483 L CB -0.841 41.204 42.059 -0.023 0.000 0.891 483 L HN 0.543 nan 8.230 nan 0.000 0.431 484 E N -0.510 119.686 120.200 -0.006 0.000 2.077 484 E HA -0.246 4.104 4.350 -0.001 0.000 0.193 484 E C 2.156 178.734 176.600 -0.037 0.000 0.989 484 E CA 1.203 57.588 56.400 -0.025 0.000 0.800 484 E CB -0.278 29.403 29.700 -0.032 0.000 0.746 484 E HN 0.421 nan 8.360 nan 0.000 0.452 485 K N 0.648 121.014 120.400 -0.057 0.000 2.063 485 K HA -0.217 4.102 4.320 -0.001 0.000 0.208 485 K C 1.868 178.363 176.600 -0.176 0.000 1.048 485 K CA 1.451 57.660 56.287 -0.130 0.000 0.928 485 K CB -0.103 32.287 32.500 -0.183 0.000 0.713 485 K HN 0.315 nan 8.250 nan 0.000 0.442 486 H N 0.243 119.288 119.070 -0.041 0.000 2.436 486 H HA 0.008 4.564 4.556 -0.001 0.000 0.294 486 H C 2.130 177.405 175.328 -0.088 0.000 1.048 486 H CA 0.892 56.905 56.048 -0.059 0.000 1.353 486 H CB 0.310 30.036 29.762 -0.061 0.000 1.414 486 H HN 0.389 nan 8.280 nan 0.000 0.536 487 Q N 0.757 120.568 119.800 0.018 0.000 2.079 487 Q HA -0.092 4.248 4.340 -0.001 0.000 0.200 487 Q C 2.204 178.182 176.000 -0.036 0.000 0.974 487 Q CA 0.835 56.619 55.803 -0.032 0.000 0.840 487 Q CB 0.174 28.889 28.738 -0.037 0.000 0.898 487 Q HN 0.269 nan 8.270 nan 0.000 0.430 488 K N 0.567 120.944 120.400 -0.038 0.000 2.152 488 K HA -0.121 4.199 4.320 -0.001 0.000 0.206 488 K C 1.480 178.057 176.600 -0.038 0.000 1.048 488 K CA 1.160 57.423 56.287 -0.040 0.000 0.933 488 K CB 0.007 32.479 32.500 -0.048 0.000 0.721 488 K HN 0.340 nan 8.250 nan 0.000 0.447 489 M N -1.318 118.259 119.600 -0.039 0.000 2.866 489 M HA 0.248 4.727 4.480 -0.001 0.000 0.319 489 M C 0.676 176.969 176.300 -0.012 0.000 1.244 489 M CA 0.023 55.308 55.300 -0.026 0.000 0.974 489 M CB 0.879 33.459 32.600 -0.034 0.000 1.291 489 M HN -0.160 nan 8.290 nan 0.000 0.513 490 M N 0.385 119.969 119.600 -0.028 0.000 2.534 490 M HA 0.240 4.720 4.480 -0.001 0.000 0.263 490 M C 0.487 176.771 176.300 -0.027 0.000 1.152 490 M CA 0.510 55.784 55.300 -0.043 0.000 1.145 490 M CB 0.056 32.604 32.600 -0.088 0.000 1.333 490 M HN 0.625 nan 8.290 nan 0.000 0.477 491 K N 0.000 120.389 120.400 -0.019 0.000 2.780 491 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 491 K CA 0.000 56.274 56.287 -0.021 0.000 0.838 491 K CB 0.000 32.483 32.500 -0.029 0.000 1.064 491 K HN 0.000 nan 8.250 nan 0.000 0.543