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 2awi_1_J DATA FIRST_RESID 4 DATA SEQUENCE IGSVLKQIRQ ELNYHQIDLY SGIXSKSVYI KVEADSRPIS VEELSKFSER DATA SEQUENCE LGVNFFEILN RAGXNXXSVN ETGKEKLLIS KIFTNPDLFD KNFQRIEPKR DATA SEQUENCE LTSLQYFSIY LGYISIAHHY NIEVPTFNKT ITSDLKHLYD KRTTFFGIDC DATA SEQUENCE EIVSNLLNVL PYEEVSSIIK PXYPIVDSFG KDYDLTIQTV LKNALTISIX DATA SEQUENCE NRNLKEAQYY INQFEHLKTI KNISINGYYD LEINYLKQIY QFLTDKNIDS DATA SEQUENCE YLNAVNIINI FKIIGKEDIH RSLVEELTKI SAKEKFTPPK EVTMYYEN 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.066 176.117 -0.085 0.000 1.063 4 I CA 0.000 61.263 61.300 -0.062 0.000 1.566 4 I CB 0.000 37.971 38.000 -0.049 0.000 1.214 5 G N -0.053 108.692 108.800 -0.091 0.000 2.728 5 G HA2 0.078 3.961 3.960 -0.129 0.000 0.203 5 G HA3 0.078 3.961 3.960 -0.129 0.000 0.203 5 G C 1.377 176.200 174.900 -0.129 0.000 1.073 5 G CA 0.878 45.900 45.100 -0.131 0.000 0.778 5 G HN 0.356 nan 8.290 nan 0.000 0.553 6 S N 0.915 116.562 115.700 -0.088 0.000 2.442 6 S HA -0.073 4.319 4.470 -0.129 0.000 0.236 6 S C 2.181 176.742 174.600 -0.064 0.000 1.007 6 S CA 1.207 59.367 58.200 -0.068 0.000 0.965 6 S CB -0.254 62.919 63.200 -0.045 0.000 0.773 6 S HN 0.061 nan 8.310 nan 0.000 0.504 7 V N 2.004 121.875 119.914 -0.071 0.000 2.358 7 V HA -0.075 3.967 4.120 -0.129 0.000 0.246 7 V C 2.528 178.578 176.094 -0.073 0.000 1.047 7 V CA 1.546 63.808 62.300 -0.063 0.000 1.035 7 V CB -0.875 30.909 31.823 -0.066 0.000 0.658 7 V HN 0.443 nan 8.190 nan 0.000 0.452 8 L N -0.056 121.100 121.223 -0.112 0.000 2.042 8 L HA -0.247 4.016 4.340 -0.129 0.000 0.210 8 L C 2.609 179.420 176.870 -0.098 0.000 1.076 8 L CA 2.119 56.877 54.840 -0.137 0.000 0.749 8 L CB -0.534 41.373 42.059 -0.254 0.000 0.893 8 L HN 0.332 nan 8.230 nan 0.000 0.432 9 K N -0.330 120.015 120.400 -0.091 0.000 2.025 9 K HA -0.235 4.008 4.320 -0.129 0.000 0.207 9 K C 2.268 178.857 176.600 -0.017 0.000 1.049 9 K CA 1.248 57.512 56.287 -0.039 0.000 0.933 9 K CB -0.126 32.351 32.500 -0.038 0.000 0.714 9 K HN 0.169 nan 8.250 nan 0.000 0.438 10 Q N 0.826 120.611 119.800 -0.025 0.000 2.170 10 Q HA -0.160 4.102 4.340 -0.129 0.000 0.203 10 Q C 1.873 177.871 176.000 -0.003 0.000 0.976 10 Q CA 1.478 57.273 55.803 -0.013 0.000 0.858 10 Q CB 0.015 28.743 28.738 -0.017 0.000 0.907 10 Q HN 0.494 nan 8.270 nan 0.000 0.433 11 I N 0.017 120.585 120.570 -0.004 0.000 2.406 11 I HA -0.179 3.914 4.170 -0.129 0.000 0.249 11 I C 2.757 178.908 176.117 0.056 0.000 1.122 11 I CA 0.501 61.812 61.300 0.019 0.000 1.431 11 I CB -0.353 37.653 38.000 0.010 0.000 1.087 11 I HN 0.168 nan 8.210 nan 0.000 0.424 12 R N 1.216 121.740 120.500 0.041 0.000 2.083 12 R HA -0.233 4.030 4.340 -0.129 0.000 0.237 12 R C 2.202 178.559 176.300 0.095 0.000 1.137 12 R CA 1.906 58.058 56.100 0.086 0.000 0.951 12 R CB -0.142 30.177 30.300 0.030 0.000 0.851 12 R HN 0.458 nan 8.270 nan 0.000 0.434 13 Q N -0.182 119.635 119.800 0.028 0.000 2.016 13 Q HA -0.205 4.058 4.340 -0.129 0.000 0.200 13 Q C 2.027 178.012 176.000 -0.025 0.000 0.978 13 Q CA 1.574 57.369 55.803 -0.013 0.000 0.833 13 Q CB -0.195 28.538 28.738 -0.008 0.000 0.895 13 Q HN 0.278 nan 8.270 nan 0.000 0.427 14 E N 1.427 121.624 120.200 -0.005 0.000 2.114 14 E HA -0.174 4.098 4.350 -0.129 0.000 0.199 14 E C 1.215 177.796 176.600 -0.032 0.000 1.008 14 E CA 1.180 57.572 56.400 -0.014 0.000 0.810 14 E CB -0.202 29.499 29.700 0.001 0.000 0.739 14 E HN 0.311 nan 8.360 nan 0.000 0.456 15 L N 0.845 122.064 121.223 -0.006 0.000 2.715 15 L HA 0.149 4.411 4.340 -0.129 0.000 0.238 15 L C -0.128 176.570 176.870 -0.287 0.000 1.212 15 L CA -0.161 54.632 54.840 -0.078 0.000 1.017 15 L CB -0.947 41.182 42.059 0.116 0.000 1.269 15 L HN 0.075 nan 8.230 nan 0.000 0.452 16 N N -0.026 118.554 118.700 -0.201 0.000 2.689 16 N HA -0.252 4.411 4.740 -0.129 0.000 0.263 16 N C -0.752 174.515 175.510 -0.406 0.000 0.987 16 N CA 0.913 53.801 53.050 -0.270 0.000 0.782 16 N CB -1.038 37.306 38.487 -0.238 0.000 0.903 16 N HN 0.281 nan 8.380 nan 0.000 0.547 17 Y N -0.471 119.672 120.300 -0.262 0.000 2.596 17 Y HA 0.582 5.055 4.550 -0.129 0.000 0.326 17 Y C 0.953 176.594 175.900 -0.431 0.000 1.167 17 Y CA -0.541 57.398 58.100 -0.268 0.000 1.246 17 Y CB 1.194 39.574 38.460 -0.133 0.000 1.347 17 Y HN 0.187 nan 8.280 nan 0.000 0.515 18 H N -0.029 119.122 119.070 0.136 0.000 2.821 18 H HA 0.234 4.713 4.556 -0.129 0.000 0.373 18 H C 0.270 175.479 175.328 -0.198 0.000 1.165 18 H CA -0.616 55.414 56.048 -0.029 0.000 1.154 18 H CB 2.114 31.856 29.762 -0.033 0.000 1.765 18 H HN 0.702 nan 8.280 nan 0.000 0.549 19 Q N 1.208 120.904 119.800 -0.173 0.000 2.062 19 Q HA -0.170 4.093 4.340 -0.129 0.000 0.209 19 Q C 1.851 177.224 176.000 -1.046 0.000 0.996 19 Q CA 2.015 57.408 55.803 -0.685 0.000 0.859 19 Q CB -0.042 28.333 28.738 -0.605 0.000 0.920 19 Q HN 0.598 nan 8.270 nan 0.000 0.415 20 I N 1.810 121.988 120.570 -0.653 0.000 2.113 20 I HA -0.360 3.732 4.170 -0.129 0.000 0.242 20 I C 1.815 177.729 176.117 -0.338 0.000 1.057 20 I CA 1.599 62.630 61.300 -0.449 0.000 1.314 20 I CB -0.771 37.180 38.000 -0.082 0.000 1.022 20 I HN 0.224 nan 8.210 nan 0.000 0.408 21 D N 0.658 120.933 120.400 -0.209 0.000 2.221 21 D HA -0.145 4.418 4.640 -0.129 0.000 0.204 21 D C 2.171 178.371 176.300 -0.168 0.000 0.982 21 D CA 1.178 55.107 54.000 -0.118 0.000 0.857 21 D CB -0.036 40.744 40.800 -0.034 0.000 0.934 21 D HN 0.289 nan 8.370 nan 0.000 0.475 22 L N 0.298 121.338 121.223 -0.306 0.000 2.056 22 L HA -0.095 4.168 4.340 -0.129 0.000 0.202 22 L C 2.565 179.542 176.870 0.177 0.000 1.086 22 L CA 1.246 56.032 54.840 -0.090 0.000 0.758 22 L CB -1.829 40.119 42.059 -0.186 0.000 0.912 22 L HN 0.244 nan 8.230 nan 0.000 0.446 23 Y N 0.196 120.532 120.300 0.060 0.000 2.619 23 Y HA 0.081 4.553 4.550 -0.129 0.000 0.308 23 Y C 1.367 177.307 175.900 0.067 0.000 1.192 23 Y CA -0.184 58.023 58.100 0.178 0.000 1.319 23 Y CB -0.905 37.640 38.460 0.142 0.000 1.030 23 Y HN 0.216 nan 8.280 nan 0.000 0.517 24 S N 0.868 116.796 115.700 0.380 0.000 3.944 24 S HA 0.396 4.789 4.470 -0.129 0.000 0.215 24 S C 1.100 175.777 174.600 0.128 0.000 1.220 24 S CA 0.188 58.530 58.200 0.236 0.000 0.950 24 S CB -0.497 62.783 63.200 0.133 0.000 1.615 24 S HN 0.950 nan 8.310 nan 0.000 0.466 25 G N 1.151 110.016 108.800 0.108 0.000 2.227 25 G HA2 -0.119 3.763 3.960 -0.129 0.000 0.168 25 G HA3 -0.119 3.763 3.960 -0.129 0.000 0.168 25 G C -0.080 174.839 174.900 0.033 0.000 1.006 25 G CA -0.239 44.891 45.100 0.049 0.000 0.684 25 G HN 0.609 nan 8.290 nan 0.000 0.489 29 K N 1.977 122.115 120.400 -0.436 0.000 2.001 29 K HA -0.200 4.043 4.320 -0.129 0.000 0.223 29 K C 2.229 178.918 176.600 0.149 0.000 1.055 29 K CA 3.362 59.651 56.287 0.002 0.000 0.965 29 K CB -1.271 31.236 32.500 0.011 0.000 0.730 29 K HN 0.846 nan 8.250 nan 0.000 0.449 30 S N -0.231 115.508 115.700 0.066 0.000 2.351 30 S HA -0.160 4.232 4.470 -0.129 0.000 0.220 30 S C 2.153 176.815 174.600 0.103 0.000 1.035 30 S CA 1.775 60.022 58.200 0.078 0.000 1.031 30 S CB -1.158 62.064 63.200 0.037 0.000 0.928 30 S HN 0.133 nan 8.310 nan 0.000 0.433 31 V N 1.048 121.014 119.914 0.086 0.000 2.277 31 V HA -0.252 3.790 4.120 -0.129 0.000 0.253 31 V C 2.356 178.537 176.094 0.145 0.000 1.067 31 V CA 2.527 64.884 62.300 0.095 0.000 1.047 31 V CB -1.274 30.602 31.823 0.088 0.000 0.649 31 V HN 0.617 nan 8.190 nan 0.000 0.447 32 Y N -0.132 120.242 120.300 0.124 0.000 2.200 32 Y HA -0.173 4.300 4.550 -0.129 0.000 0.290 32 Y C 2.423 178.370 175.900 0.079 0.000 1.137 32 Y CA 1.373 59.570 58.100 0.162 0.000 1.163 32 Y CB -0.104 38.596 38.460 0.401 0.000 0.988 32 Y HN 0.076 nan 8.280 nan 0.000 0.518 33 I N 0.723 121.475 120.570 0.303 0.000 2.194 33 I HA -0.363 3.729 4.170 -0.129 0.000 0.246 33 I C 2.076 178.218 176.117 0.041 0.000 1.093 33 I CA 1.835 63.241 61.300 0.176 0.000 1.355 33 I CB -1.018 37.065 38.000 0.138 0.000 1.046 33 I HN 0.338 nan 8.210 nan 0.000 0.413 34 K N 0.021 120.434 120.400 0.023 0.000 2.097 34 K HA -0.087 4.156 4.320 -0.129 0.000 0.205 34 K C 2.092 178.647 176.600 -0.076 0.000 1.050 34 K CA 0.875 57.153 56.287 -0.016 0.000 0.938 34 K CB -0.158 32.343 32.500 0.002 0.000 0.718 34 K HN 0.144 nan 8.250 nan 0.000 0.442 35 V N 2.177 122.005 119.914 -0.144 0.000 2.233 35 V HA -0.274 3.769 4.120 -0.129 0.000 0.247 35 V C 1.980 177.910 176.094 -0.274 0.000 1.050 35 V CA 1.929 64.083 62.300 -0.243 0.000 1.010 35 V CB -0.437 31.116 31.823 -0.449 0.000 0.637 35 V HN 0.349 nan 8.190 nan 0.000 0.444 36 E N 0.122 120.115 120.200 -0.346 0.000 2.274 36 E HA -0.067 4.205 4.350 -0.129 0.000 0.194 36 E C 2.089 178.620 176.600 -0.115 0.000 0.996 36 E CA 0.954 57.213 56.400 -0.235 0.000 0.840 36 E CB -0.248 29.346 29.700 -0.177 0.000 0.772 36 E HN 0.603 nan 8.360 nan 0.000 0.491 37 A N 1.172 123.941 122.820 -0.085 0.000 2.206 37 A HA -0.108 4.135 4.320 -0.129 0.000 0.211 37 A C 0.305 177.861 177.584 -0.047 0.000 1.158 37 A CA 0.477 52.487 52.037 -0.044 0.000 0.761 37 A CB 0.072 19.060 19.000 -0.021 0.000 0.801 37 A HN 0.112 nan 8.150 nan 0.000 0.473 38 D N -1.124 119.235 120.400 -0.068 0.000 2.800 38 D HA -0.141 4.422 4.640 -0.129 0.000 0.232 38 D C 1.063 177.340 176.300 -0.037 0.000 1.137 38 D CA 1.283 55.250 54.000 -0.056 0.000 0.718 38 D CB -1.386 39.386 40.800 -0.047 0.000 1.084 38 D HN 0.666 nan 8.370 nan 0.000 0.432 39 S N -1.753 113.926 115.700 -0.035 0.000 2.526 39 S HA 0.121 4.513 4.470 -0.129 0.000 0.220 39 S C 0.792 175.382 174.600 -0.018 0.000 1.017 39 S CA -0.368 57.820 58.200 -0.021 0.000 0.930 39 S CB 1.255 64.447 63.200 -0.013 0.000 0.856 39 S HN 0.321 nan 8.310 nan 0.000 0.497 40 R N 2.509 122.993 120.500 -0.026 0.000 2.599 40 R HA 0.522 4.785 4.340 -0.129 0.000 0.295 40 R C -3.053 173.235 176.300 -0.020 0.000 0.963 40 R CA -1.910 54.180 56.100 -0.017 0.000 0.883 40 R CB 1.425 31.717 30.300 -0.012 0.000 1.171 40 R HN 0.104 nan 8.270 nan 0.000 0.450 41 P HA 0.081 nan 4.420 nan 0.000 0.275 41 P C -0.784 176.521 177.300 0.009 0.000 1.227 41 P CA -0.357 62.741 63.100 -0.003 0.000 0.781 41 P CB 0.925 32.626 31.700 0.002 0.000 0.906 42 I N 2.353 122.930 120.570 0.011 0.000 2.385 42 I HA 0.226 4.318 4.170 -0.129 0.000 0.294 42 I C 0.407 176.554 176.117 0.050 0.000 0.988 42 I CA -0.264 61.062 61.300 0.044 0.000 1.265 42 I CB 1.299 39.324 38.000 0.043 0.000 1.388 42 I HN 0.453 nan 8.210 nan 0.000 0.480 43 S N 5.526 121.264 115.700 0.062 0.000 2.672 43 S HA 0.357 4.750 4.470 -0.129 0.000 0.276 43 S C 1.083 175.727 174.600 0.074 0.000 1.207 43 S CA -0.529 57.700 58.200 0.048 0.000 1.002 43 S CB 1.449 64.665 63.200 0.027 0.000 0.998 43 S HN 0.497 nan 8.310 nan 0.000 0.542 44 V N 1.380 121.337 119.914 0.072 0.000 2.343 44 V HA -0.150 3.893 4.120 -0.129 0.000 0.247 44 V C 2.757 178.899 176.094 0.080 0.000 1.051 44 V CA 2.308 64.680 62.300 0.120 0.000 1.036 44 V CB -1.271 30.584 31.823 0.054 0.000 0.654 44 V HN 1.054 nan 8.190 nan 0.000 0.451 45 E N 0.133 120.335 120.200 0.004 0.000 2.110 45 E HA -0.251 4.022 4.350 -0.129 0.000 0.193 45 E C 2.168 178.726 176.600 -0.070 0.000 0.988 45 E CA 1.551 57.925 56.400 -0.043 0.000 0.804 45 E CB -0.011 29.657 29.700 -0.053 0.000 0.745 45 E HN 0.745 nan 8.360 nan 0.000 0.458 46 E N 0.317 120.475 120.200 -0.069 0.000 2.028 46 E HA -0.193 4.079 4.350 -0.129 0.000 0.191 46 E C 2.172 178.665 176.600 -0.180 0.000 0.988 46 E CA 0.920 57.184 56.400 -0.228 0.000 0.799 46 E CB -0.186 29.471 29.700 -0.072 0.000 0.755 46 E HN 0.184 nan 8.360 nan 0.000 0.447 47 L N 1.146 122.459 121.223 0.150 0.000 2.127 47 L HA -0.196 4.067 4.340 -0.129 0.000 0.211 47 L C 2.309 179.373 176.870 0.323 0.000 1.089 47 L CA 1.764 56.776 54.840 0.286 0.000 0.757 47 L CB -0.642 41.517 42.059 0.167 0.000 0.899 47 L HN 0.017 nan 8.230 nan 0.000 0.434 48 S N -0.857 115.019 115.700 0.293 0.000 2.345 48 S HA -0.215 4.178 4.470 -0.129 0.000 0.220 48 S C 2.075 176.714 174.600 0.066 0.000 1.031 48 S CA 1.551 59.863 58.200 0.185 0.000 0.996 48 S CB -0.147 63.019 63.200 -0.056 0.000 0.882 48 S HN 0.564 nan 8.310 nan 0.000 0.445 49 K N -0.067 120.289 120.400 -0.074 0.000 2.009 49 K HA -0.063 4.180 4.320 -0.129 0.000 0.210 49 K C 1.784 178.354 176.600 -0.051 0.000 1.049 49 K CA 1.812 58.016 56.287 -0.138 0.000 0.929 49 K CB -0.453 31.859 32.500 -0.313 0.000 0.714 49 K HN 0.353 nan 8.250 nan 0.000 0.440 50 F N 1.184 121.164 119.950 0.050 0.000 2.202 50 F HA -0.220 4.229 4.527 -0.129 0.000 0.301 50 F C 2.755 178.557 175.800 0.004 0.000 1.082 50 F CA 1.068 59.083 58.000 0.025 0.000 1.313 50 F CB -1.044 37.974 39.000 0.030 0.000 1.024 50 F HN 0.040 nan 8.300 nan 0.000 0.495 51 S N -0.303 115.526 115.700 0.215 0.000 2.344 51 S HA -0.257 4.135 4.470 -0.129 0.000 0.217 51 S C 2.214 176.875 174.600 0.103 0.000 1.033 51 S CA 1.536 59.828 58.200 0.153 0.000 1.017 51 S CB -0.500 62.836 63.200 0.227 0.000 0.941 51 S HN 0.518 nan 8.310 nan 0.000 0.430 52 E N 0.303 120.553 120.200 0.083 0.000 2.114 52 E HA -0.254 4.019 4.350 -0.129 0.000 0.199 52 E C 2.306 178.928 176.600 0.038 0.000 1.008 52 E CA 1.302 57.733 56.400 0.052 0.000 0.810 52 E CB -0.104 29.613 29.700 0.029 0.000 0.739 52 E HN 0.479 nan 8.360 nan 0.000 0.456 53 R N -0.103 120.413 120.500 0.028 0.000 2.066 53 R HA -0.034 4.228 4.340 -0.129 0.000 0.232 53 R C 2.638 178.876 176.300 -0.103 0.000 1.131 53 R CA 1.207 57.289 56.100 -0.031 0.000 0.955 53 R CB -0.267 30.015 30.300 -0.030 0.000 0.851 53 R HN 0.268 nan 8.270 nan 0.000 0.432 54 L N -0.319 120.859 121.223 -0.074 0.000 2.275 54 L HA -0.028 4.234 4.340 -0.129 0.000 0.215 54 L C 1.254 178.160 176.870 0.060 0.000 1.119 54 L CA 1.028 55.826 54.840 -0.071 0.000 0.790 54 L CB -0.355 41.694 42.059 -0.015 0.000 0.919 54 L HN 0.603 nan 8.230 nan 0.000 0.443 55 G N -0.015 108.822 108.800 0.061 0.000 2.143 55 G HA2 -0.248 3.634 3.960 -0.129 0.000 0.248 55 G HA3 -0.248 3.634 3.960 -0.129 0.000 0.248 55 G C 0.042 174.990 174.900 0.080 0.000 0.991 55 G CA 0.197 45.345 45.100 0.081 0.000 0.689 55 G HN 0.162 nan 8.290 nan 0.000 0.522 56 V N 1.491 121.450 119.914 0.075 0.000 2.417 56 V HA 0.358 4.400 4.120 -0.129 0.000 0.291 56 V C 0.463 176.609 176.094 0.085 0.000 1.024 56 V CA -1.493 60.850 62.300 0.072 0.000 0.861 56 V CB 1.544 33.400 31.823 0.055 0.000 0.985 56 V HN 0.358 nan 8.190 nan 0.000 0.436 57 N N 3.240 122.002 118.700 0.103 0.000 2.219 57 N HA -0.119 4.544 4.740 -0.129 0.000 0.263 57 N C 0.845 176.449 175.510 0.157 0.000 1.269 57 N CA 0.443 53.584 53.050 0.152 0.000 0.831 57 N CB 0.457 39.046 38.487 0.169 0.000 1.059 57 N HN 0.734 nan 8.380 nan 0.000 0.475 58 F N 2.781 122.735 119.950 0.007 0.000 2.027 58 F HA -0.277 4.172 4.527 -0.130 0.000 0.297 58 F C 1.721 177.442 175.800 -0.130 0.000 1.129 58 F CA 1.748 59.676 58.000 -0.120 0.000 1.195 58 F CB -0.329 38.496 39.000 -0.292 0.000 0.960 58 F HN 0.484 nan 8.300 nan 0.000 0.485 59 F N 0.426 120.532 119.950 0.260 0.000 2.269 59 F HA -0.166 4.284 4.527 -0.128 0.000 0.301 59 F C 2.520 178.334 175.800 0.022 0.000 1.082 59 F CA 1.580 59.658 58.000 0.131 0.000 1.360 59 F CB -0.752 38.352 39.000 0.174 0.000 1.041 59 F HN 0.135 nan 8.300 nan 0.000 0.512 60 E N 0.806 121.119 120.200 0.188 0.000 2.110 60 E HA -0.192 4.080 4.350 -0.129 0.000 0.193 60 E C 2.242 178.853 176.600 0.018 0.000 0.988 60 E CA 1.128 57.587 56.400 0.099 0.000 0.804 60 E CB -0.129 29.623 29.700 0.087 0.000 0.745 60 E HN 0.421 nan 8.360 nan 0.000 0.458 61 I N 0.836 121.373 120.570 -0.056 0.000 2.113 61 I HA -0.323 3.770 4.170 -0.129 0.000 0.238 61 I C 2.445 178.478 176.117 -0.139 0.000 1.070 61 I CA 0.941 62.167 61.300 -0.124 0.000 1.332 61 I CB -0.345 37.518 38.000 -0.229 0.000 1.044 61 I HN 0.173 nan 8.210 nan 0.000 0.402 62 L N 0.520 121.615 121.223 -0.214 0.000 1.997 62 L HA -0.310 3.953 4.340 -0.129 0.000 0.216 62 L C 2.388 179.239 176.870 -0.032 0.000 1.074 62 L CA 1.594 56.346 54.840 -0.145 0.000 0.763 62 L CB -0.984 41.005 42.059 -0.118 0.000 0.890 62 L HN 0.386 nan 8.230 nan 0.000 0.434 63 N N 0.007 118.721 118.700 0.024 0.000 2.166 63 N HA -0.155 4.508 4.740 -0.129 0.000 0.186 63 N C 1.978 177.495 175.510 0.012 0.000 1.019 63 N CA 1.234 54.308 53.050 0.039 0.000 0.856 63 N CB -0.131 38.396 38.487 0.067 0.000 0.993 63 N HN 0.381 nan 8.380 nan 0.000 0.426 64 R N 0.608 121.106 120.500 -0.003 0.000 2.090 64 R HA 0.079 4.341 4.340 -0.129 0.000 0.228 64 R C 2.147 178.434 176.300 -0.022 0.000 1.110 64 R CA 0.976 57.070 56.100 -0.010 0.000 0.973 64 R CB -0.161 30.130 30.300 -0.016 0.000 0.869 64 R HN 0.137 nan 8.270 nan 0.000 0.440 65 A N 0.670 123.467 122.820 -0.038 0.000 2.067 65 A HA 0.142 4.385 4.320 -0.129 0.000 0.219 65 A C 0.992 178.561 177.584 -0.026 0.000 1.158 65 A CA 1.406 53.416 52.037 -0.044 0.000 0.661 65 A CB -0.143 18.815 19.000 -0.070 0.000 0.801 65 A HN 0.485 nan 8.150 nan 0.000 0.452 72 V N -0.002 119.920 119.914 0.015 0.000 3.477 72 V HA 0.465 4.508 4.120 -0.129 0.000 0.297 72 V C 0.385 176.489 176.094 0.017 0.000 1.433 72 V CA 0.458 62.767 62.300 0.015 0.000 1.052 72 V CB -0.785 31.046 31.823 0.014 0.000 0.895 72 V HN 0.601 nan 8.190 nan 0.000 0.438 73 N N 0.327 119.036 118.700 0.015 0.000 2.447 73 N HA 0.248 4.911 4.740 -0.129 0.000 0.271 73 N C 0.992 176.516 175.510 0.023 0.000 1.226 73 N CA 0.008 53.069 53.050 0.019 0.000 0.980 73 N CB 0.658 39.155 38.487 0.016 0.000 1.206 73 N HN 0.087 nan 8.380 nan 0.000 0.558 74 E N -0.296 119.928 120.200 0.040 0.000 2.065 74 E HA -0.237 4.036 4.350 -0.129 0.000 0.201 74 E C 1.232 177.859 176.600 0.045 0.000 1.016 74 E CA 2.445 58.886 56.400 0.067 0.000 0.818 74 E CB -0.928 28.840 29.700 0.113 0.000 0.749 74 E HN 0.701 nan 8.360 nan 0.000 0.453 75 T N -0.618 113.920 114.554 -0.027 0.000 2.708 75 T HA -0.093 4.180 4.350 -0.129 0.000 0.266 75 T C 1.726 176.364 174.700 -0.103 0.000 1.037 75 T CA 1.481 63.463 62.100 -0.197 0.000 1.146 75 T CB -0.872 67.815 68.868 -0.301 0.000 0.865 75 T HN 0.452 nan 8.240 nan 0.000 0.435 76 G N 1.451 110.222 108.800 -0.047 0.000 2.450 76 G HA2 -0.212 3.671 3.960 -0.129 0.000 0.220 76 G HA3 -0.212 3.671 3.960 -0.129 0.000 0.220 76 G C 1.601 176.502 174.900 0.002 0.000 1.130 76 G CA 0.721 45.810 45.100 -0.018 0.000 0.760 76 G HN 0.452 nan 8.290 nan 0.000 0.557 77 K N 0.054 120.463 120.400 0.015 0.000 2.076 77 K HA 0.030 4.272 4.320 -0.129 0.000 0.204 77 K C 2.394 179.024 176.600 0.050 0.000 1.051 77 K CA 0.843 57.150 56.287 0.033 0.000 0.949 77 K CB -0.036 32.488 32.500 0.041 0.000 0.726 77 K HN 0.133 nan 8.250 nan 0.000 0.443 78 E N 1.322 121.558 120.200 0.060 0.000 2.077 78 E HA -0.199 4.074 4.350 -0.129 0.000 0.193 78 E C 1.883 178.541 176.600 0.097 0.000 0.989 78 E CA 1.179 57.645 56.400 0.109 0.000 0.800 78 E CB 0.006 29.789 29.700 0.137 0.000 0.746 78 E HN 0.230 nan 8.360 nan 0.000 0.452 79 K N 0.571 120.996 120.400 0.041 0.000 2.057 79 K HA -0.071 4.172 4.320 -0.129 0.000 0.207 79 K C 2.307 178.921 176.600 0.022 0.000 1.049 79 K CA 0.769 57.074 56.287 0.029 0.000 0.931 79 K CB -0.078 32.423 32.500 0.001 0.000 0.714 79 K HN 0.055 nan 8.250 nan 0.000 0.440 80 L N 0.645 121.882 121.223 0.022 0.000 2.201 80 L HA -0.159 4.103 4.340 -0.129 0.000 0.212 80 L C 2.266 179.148 176.870 0.021 0.000 1.105 80 L CA 0.265 55.116 54.840 0.017 0.000 0.775 80 L CB -0.292 41.778 42.059 0.019 0.000 0.913 80 L HN 0.243 nan 8.230 nan 0.000 0.440 81 L N 0.209 121.455 121.223 0.038 0.000 2.191 81 L HA -0.181 4.082 4.340 -0.129 0.000 0.212 81 L C 2.258 179.129 176.870 0.001 0.000 1.103 81 L CA 1.551 56.416 54.840 0.042 0.000 0.769 81 L CB -0.328 41.783 42.059 0.086 0.000 0.908 81 L HN 0.107 nan 8.230 nan 0.000 0.438 82 I N -0.641 119.909 120.570 -0.033 0.000 2.151 82 I HA -0.360 3.733 4.170 -0.129 0.000 0.243 82 I C 2.535 178.626 176.117 -0.044 0.000 1.080 82 I CA 1.673 62.897 61.300 -0.127 0.000 1.339 82 I CB -0.694 37.234 38.000 -0.118 0.000 1.039 82 I HN 0.474 nan 8.210 nan 0.000 0.409 83 S N 0.573 116.267 115.700 -0.011 0.000 2.419 83 S HA -0.167 4.226 4.470 -0.129 0.000 0.233 83 S C 1.894 176.552 174.600 0.098 0.000 1.016 83 S CA 0.864 59.085 58.200 0.034 0.000 0.974 83 S CB -0.357 62.844 63.200 0.002 0.000 0.786 83 S HN 0.428 nan 8.310 nan 0.000 0.492 84 K N 0.728 121.163 120.400 0.058 0.000 2.155 84 K HA 0.230 4.473 4.320 -0.129 0.000 0.203 84 K C 1.911 178.550 176.600 0.064 0.000 1.052 84 K CA 1.108 57.430 56.287 0.059 0.000 0.948 84 K CB -0.249 32.276 32.500 0.040 0.000 0.728 84 K HN 0.440 nan 8.250 nan 0.000 0.448 85 I N 0.016 120.621 120.570 0.058 0.000 2.406 85 I HA -0.196 3.897 4.170 -0.129 0.000 0.249 85 I C 2.074 178.270 176.117 0.133 0.000 1.122 85 I CA 0.677 62.014 61.300 0.063 0.000 1.431 85 I CB -0.146 37.847 38.000 -0.011 0.000 1.087 85 I HN 0.041 nan 8.210 nan 0.000 0.424 86 F N 2.334 122.311 119.950 0.046 0.000 2.102 86 F HA -0.289 3.649 4.527 -0.982 0.000 0.298 86 F C 2.807 178.713 175.800 0.177 0.000 1.105 86 F CA 2.231 60.321 58.000 0.151 0.000 1.239 86 F CB -0.582 38.433 39.000 0.025 0.000 0.991 86 F HN 0.129 nan 8.300 nan 0.000 0.474 87 T N -1.955 112.677 114.554 0.130 0.000 2.867 87 T HA -0.162 4.110 4.350 -0.129 0.000 0.268 87 T C 0.898 175.556 174.700 -0.070 0.000 1.057 87 T CA 1.270 63.382 62.100 0.020 0.000 1.136 87 T CB -0.541 68.375 68.868 0.080 0.000 0.874 87 T HN 0.280 nan 8.240 nan 0.000 0.466 88 N N 1.829 120.490 118.700 -0.066 0.000 2.727 88 N HA 0.342 5.004 4.740 -0.129 0.000 0.252 88 N C -2.382 173.048 175.510 -0.133 0.000 1.283 88 N CA -2.145 50.840 53.050 -0.109 0.000 0.782 88 N CB 1.694 40.154 38.487 -0.046 0.000 1.199 88 N HN -0.051 nan 8.380 nan 0.000 0.520 89 P HA -0.065 nan 4.420 nan 0.000 0.234 89 P C -0.167 177.062 177.300 -0.118 0.000 1.162 89 P CA 0.788 63.701 63.100 -0.312 0.000 0.759 89 P CB 0.479 31.619 31.700 -0.934 0.000 0.813 90 D N 0.203 120.550 120.400 -0.089 0.000 2.117 90 D HA -0.103 4.460 4.640 -0.129 0.000 0.198 90 D C 2.125 178.460 176.300 0.059 0.000 0.982 90 D CA 0.980 54.967 54.000 -0.023 0.000 0.828 90 D CB -0.692 40.091 40.800 -0.029 0.000 0.967 90 D HN 0.201 nan 8.370 nan 0.000 0.464 91 L N -0.273 120.991 121.223 0.069 0.000 2.083 91 L HA -0.115 4.147 4.340 -0.129 0.000 0.209 91 L C 2.068 179.051 176.870 0.188 0.000 1.083 91 L CA 0.538 55.442 54.840 0.106 0.000 0.752 91 L CB -0.693 41.415 42.059 0.081 0.000 0.899 91 L HN 0.014 nan 8.230 nan 0.000 0.433 92 F N 1.677 121.671 119.950 0.074 0.000 2.184 92 F HA -0.488 3.950 4.527 -0.147 0.000 0.292 92 F C 2.447 178.391 175.800 0.240 0.000 1.154 92 F CA 2.410 60.504 58.000 0.157 0.000 1.288 92 F CB -0.527 38.515 39.000 0.071 0.000 0.915 92 F HN 0.178 nan 8.300 nan 0.000 0.540 93 D N 0.342 121.066 120.400 0.540 0.000 2.269 93 D HA -0.262 4.301 4.640 -0.129 0.000 0.191 93 D C 2.229 178.653 176.300 0.208 0.000 1.007 93 D CA 2.156 56.393 54.000 0.395 0.000 0.855 93 D CB -0.369 40.602 40.800 0.285 0.000 0.979 93 D HN 0.226 nan 8.370 nan 0.000 0.452 94 K N 0.391 120.881 120.400 0.151 0.000 2.049 94 K HA -0.217 4.025 4.320 -0.129 0.000 0.219 94 K C 1.927 178.567 176.600 0.066 0.000 1.056 94 K CA 1.731 58.074 56.287 0.093 0.000 0.946 94 K CB -0.973 31.575 32.500 0.080 0.000 0.723 94 K HN 0.284 nan 8.250 nan 0.000 0.453 95 N N 0.077 118.832 118.700 0.091 0.000 2.142 95 N HA -0.121 4.541 4.740 -0.129 0.000 0.186 95 N C 1.629 177.092 175.510 -0.079 0.000 1.023 95 N CA 0.864 53.957 53.050 0.071 0.000 0.852 95 N CB -0.403 38.226 38.487 0.237 0.000 0.998 95 N HN 0.089 nan 8.380 nan 0.000 0.424 96 F N 1.795 121.567 119.950 -0.297 0.000 2.202 96 F HA -0.169 4.294 4.527 -0.107 0.000 0.301 96 F C 2.054 177.707 175.800 -0.244 0.000 1.082 96 F CA 1.291 59.001 58.000 -0.483 0.000 1.313 96 F CB -0.268 38.417 39.000 -0.524 0.000 1.024 96 F HN -0.026 nan 8.300 nan 0.000 0.495 97 Q N -0.030 119.684 119.800 -0.143 0.000 2.135 97 Q HA -0.198 4.065 4.340 -0.129 0.000 0.204 97 Q C 2.423 178.281 176.000 -0.237 0.000 0.981 97 Q CA 1.989 57.689 55.803 -0.171 0.000 0.856 97 Q CB -0.375 28.338 28.738 -0.042 0.000 0.902 97 Q HN 0.467 nan 8.270 nan 0.000 0.425 98 R N -0.475 119.901 120.500 -0.207 0.000 2.080 98 R HA -0.018 4.245 4.340 -0.129 0.000 0.222 98 R C 1.738 177.877 176.300 -0.269 0.000 1.107 98 R CA 0.695 56.680 56.100 -0.192 0.000 0.980 98 R CB 0.009 30.243 30.300 -0.110 0.000 0.879 98 R HN 0.172 nan 8.270 nan 0.000 0.439 99 I N 1.907 122.268 120.570 -0.348 0.000 2.163 99 I HA -0.212 3.881 4.170 -0.129 0.000 0.240 99 I C 2.536 178.393 176.117 -0.434 0.000 1.081 99 I CA 1.192 62.273 61.300 -0.366 0.000 1.353 99 I CB -1.311 36.367 38.000 -0.535 0.000 1.054 99 I HN 0.361 nan 8.210 nan 0.000 0.407 100 E N 1.544 121.325 120.200 -0.698 0.000 2.108 100 E HA -0.231 4.042 4.350 -0.129 0.000 0.203 100 E C -0.595 175.689 176.600 -0.526 0.000 1.022 100 E CA 2.103 58.038 56.400 -0.774 0.000 0.823 100 E CB -1.222 27.715 29.700 -1.272 0.000 0.744 100 E HN 0.262 nan 8.360 nan 0.000 0.456 101 P HA -0.026 nan 4.420 nan 0.000 0.229 101 P C 0.622 177.759 177.300 -0.272 0.000 1.160 101 P CA 1.301 64.224 63.100 -0.294 0.000 0.777 101 P CB 0.015 31.572 31.700 -0.239 0.000 0.814 102 K N -0.346 119.871 120.400 -0.304 0.000 2.374 102 K HA 0.108 4.350 4.320 -0.129 0.000 0.196 102 K C 1.912 178.379 176.600 -0.223 0.000 1.023 102 K CA -0.139 55.958 56.287 -0.318 0.000 1.103 102 K CB 0.066 32.283 32.500 -0.471 0.000 0.848 102 K HN 0.135 nan 8.250 nan 0.000 0.528 103 R N 0.931 121.307 120.500 -0.207 0.000 2.117 103 R HA -0.149 4.114 4.340 -0.129 0.000 0.243 103 R C 1.337 177.749 176.300 0.186 0.000 1.143 103 R CA 1.401 57.468 56.100 -0.055 0.000 0.968 103 R CB -0.673 29.324 30.300 -0.505 0.000 0.863 103 R HN 0.153 nan 8.270 nan 0.000 0.444 104 L N 1.300 122.550 121.223 0.044 0.000 2.611 104 L HA 0.127 4.390 4.340 -0.129 0.000 0.229 104 L C 1.452 178.353 176.870 0.052 0.000 1.137 104 L CA 0.071 54.947 54.840 0.060 0.000 0.901 104 L CB 0.052 42.076 42.059 -0.058 0.000 1.098 104 L HN 0.203 nan 8.230 nan 0.000 0.456 105 T N -0.271 114.298 114.554 0.024 0.000 2.684 105 T HA -0.099 4.174 4.350 -0.129 0.000 0.267 105 T C 0.930 175.706 174.700 0.127 0.000 1.036 105 T CA 1.567 63.670 62.100 0.006 0.000 1.148 105 T CB -0.031 68.727 68.868 -0.183 0.000 0.863 105 T HN 0.560 nan 8.240 nan 0.000 0.436 106 S N -1.308 114.541 115.700 0.249 0.000 2.565 106 S HA 0.464 4.857 4.470 -0.129 0.000 0.269 106 S C 0.559 175.312 174.600 0.256 0.000 1.153 106 S CA -0.921 57.414 58.200 0.225 0.000 0.835 106 S CB 0.775 64.126 63.200 0.251 0.000 1.122 106 S HN 0.083 nan 8.310 nan 0.000 0.462 107 L N 0.937 122.272 121.223 0.186 0.000 2.079 107 L HA -0.149 4.114 4.340 -0.129 0.000 0.210 107 L C 2.758 179.795 176.870 0.278 0.000 1.081 107 L CA 1.236 56.221 54.840 0.242 0.000 0.752 107 L CB -0.636 41.545 42.059 0.203 0.000 0.896 107 L HN 0.694 nan 8.230 nan 0.000 0.433 108 Q N -0.621 119.280 119.800 0.167 0.000 2.084 108 Q HA -0.208 4.055 4.340 -0.129 0.000 0.202 108 Q C 2.188 178.221 176.000 0.054 0.000 0.978 108 Q CA 1.843 57.685 55.803 0.065 0.000 0.844 108 Q CB -0.392 28.303 28.738 -0.071 0.000 0.898 108 Q HN 0.516 nan 8.270 nan 0.000 0.426 109 Y N -0.632 119.773 120.300 0.174 0.000 2.263 109 Y HA -0.164 4.307 4.550 -0.131 0.000 0.292 109 Y C 2.045 178.094 175.900 0.249 0.000 1.130 109 Y CA 0.731 58.932 58.100 0.168 0.000 1.179 109 Y CB -0.488 38.040 38.460 0.112 0.000 0.998 109 Y HN 0.075 nan 8.280 nan 0.000 0.532 110 F N -0.283 119.855 119.950 0.312 0.000 2.161 110 F HA -0.245 4.213 4.527 -0.116 0.000 0.300 110 F C 2.685 178.703 175.800 0.364 0.000 1.089 110 F CA 1.679 59.882 58.000 0.338 0.000 1.282 110 F CB -0.695 38.471 39.000 0.276 0.000 1.010 110 F HN -0.027 nan 8.300 nan 0.000 0.485 111 S N 0.213 116.089 115.700 0.293 0.000 2.368 111 S HA -0.161 4.232 4.470 -0.129 0.000 0.224 111 S C 2.189 176.858 174.600 0.114 0.000 1.029 111 S CA 1.576 59.871 58.200 0.159 0.000 0.988 111 S CB -0.554 62.754 63.200 0.179 0.000 0.838 111 S HN 0.429 nan 8.310 nan 0.000 0.462 112 I N 0.509 121.184 120.570 0.175 0.000 2.226 112 I HA -0.168 3.925 4.170 -0.129 0.000 0.245 112 I C 2.305 178.632 176.117 0.351 0.000 1.100 112 I CA 1.693 63.132 61.300 0.232 0.000 1.374 112 I CB -0.576 37.574 38.000 0.249 0.000 1.057 112 I HN 0.425 nan 8.210 nan 0.000 0.413 113 Y N 2.030 122.421 120.300 0.151 0.000 2.053 113 Y HA -0.291 4.191 4.550 -0.113 0.000 0.277 113 Y C 2.271 178.239 175.900 0.113 0.000 1.159 113 Y CA 1.674 59.843 58.100 0.116 0.000 1.125 113 Y CB -0.775 37.678 38.460 -0.011 0.000 0.969 113 Y HN 0.024 nan 8.280 nan 0.000 0.492 114 L N -0.075 120.956 121.223 -0.320 0.000 2.127 114 L HA -0.208 4.055 4.340 -0.129 0.000 0.211 114 L C 2.732 179.472 176.870 -0.216 0.000 1.089 114 L CA 1.266 55.860 54.840 -0.411 0.000 0.757 114 L CB -1.363 40.531 42.059 -0.276 0.000 0.899 114 L HN 0.474 nan 8.230 nan 0.000 0.434 115 G N -0.979 107.788 108.800 -0.055 0.000 2.418 115 G HA2 -0.287 3.595 3.960 -0.129 0.000 0.217 115 G HA3 -0.287 3.595 3.960 -0.129 0.000 0.217 115 G C 1.301 176.167 174.900 -0.057 0.000 1.158 115 G CA 0.573 45.642 45.100 -0.052 0.000 0.771 115 G HN 0.245 nan 8.290 nan 0.000 0.545 116 Y N 0.664 120.920 120.300 -0.072 0.000 2.145 116 Y HA -0.057 4.430 4.550 -0.105 0.000 0.286 116 Y C 2.886 178.716 175.900 -0.116 0.000 1.145 116 Y CA 0.686 58.765 58.100 -0.035 0.000 1.148 116 Y CB -0.154 38.305 38.460 -0.002 0.000 0.981 116 Y HN 0.053 nan 8.280 nan 0.000 0.507 117 I N -0.945 119.498 120.570 -0.212 0.000 2.248 117 I HA -0.345 3.748 4.170 -0.129 0.000 0.248 117 I C 2.594 178.350 176.117 -0.602 0.000 1.107 117 I CA 1.695 62.646 61.300 -0.582 0.000 1.373 117 I CB -1.608 35.809 38.000 -0.971 0.000 1.055 117 I HN 0.204 nan 8.210 nan 0.000 0.418 118 S N 1.000 116.481 115.700 -0.366 0.000 2.353 118 S HA -0.155 4.237 4.470 -0.129 0.000 0.222 118 S C 2.142 176.676 174.600 -0.110 0.000 1.035 118 S CA 1.307 59.362 58.200 -0.241 0.000 1.025 118 S CB -0.234 62.864 63.200 -0.170 0.000 0.902 118 S HN 0.358 nan 8.310 nan 0.000 0.440 119 I N 1.650 122.218 120.570 -0.004 0.000 2.208 119 I HA -0.222 3.871 4.170 -0.129 0.000 0.245 119 I C 2.787 178.959 176.117 0.092 0.000 1.097 119 I CA 1.147 62.548 61.300 0.168 0.000 1.363 119 I CB -0.624 37.569 38.000 0.321 0.000 1.051 119 I HN 0.407 nan 8.210 nan 0.000 0.413 120 A N 0.291 123.087 122.820 -0.040 0.000 1.865 120 A HA -0.276 3.967 4.320 -0.129 0.000 0.217 120 A C 2.116 179.643 177.584 -0.095 0.000 1.191 120 A CA 1.901 53.779 52.037 -0.264 0.000 0.623 120 A CB -1.328 17.486 19.000 -0.310 0.000 0.826 120 A HN 0.488 nan 8.150 nan 0.000 0.444 121 H N -2.631 116.353 119.070 -0.143 0.000 2.352 121 H HA -0.214 4.256 4.556 -0.144 0.000 0.299 121 H C 2.217 177.484 175.328 -0.103 0.000 1.097 121 H CA 1.503 57.478 56.048 -0.122 0.000 1.311 121 H CB -0.112 29.576 29.762 -0.123 0.000 1.377 121 H HN 0.791 nan 8.280 nan 0.000 0.504 122 H N 0.012 119.036 119.070 -0.076 0.000 2.321 122 H HA -0.165 4.710 4.556 0.531 0.000 0.300 122 H C 0.879 176.004 175.328 -0.338 0.000 1.087 122 H CA 1.570 57.475 56.048 -0.239 0.000 1.319 122 H CB -0.093 29.462 29.762 -0.345 0.000 1.379 122 H HN 0.310 nan 8.280 nan 0.000 0.501 123 Y N 0.311 120.533 120.300 -0.130 0.000 2.495 123 Y HA 0.154 4.777 4.550 0.122 0.000 0.293 123 Y C 0.337 176.113 175.900 -0.206 0.000 1.186 123 Y CA 0.072 58.035 58.100 -0.228 0.000 1.266 123 Y CB -0.620 37.715 38.460 -0.210 0.000 1.101 123 Y HN 0.246 nan 8.280 nan 0.000 0.517 124 N N 0.091 118.753 118.700 -0.064 0.000 2.735 124 N HA -0.222 4.440 4.740 -0.129 0.000 0.248 124 N C -0.854 174.607 175.510 -0.081 0.000 1.083 124 N CA 0.661 53.673 53.050 -0.063 0.000 0.703 124 N CB -1.561 36.888 38.487 -0.063 0.000 1.005 124 N HN 0.352 nan 8.380 nan 0.000 0.550 125 I N 0.280 120.762 120.570 -0.147 0.000 2.440 125 I HA 0.104 4.197 4.170 -0.129 0.000 0.294 125 I C 0.974 177.000 176.117 -0.152 0.000 0.995 125 I CA -0.680 60.478 61.300 -0.237 0.000 1.306 125 I CB 0.788 38.431 38.000 -0.596 0.000 1.407 125 I HN 0.021 nan 8.210 nan 0.000 0.501 126 E N 4.929 125.085 120.200 -0.073 0.000 2.414 126 E HA 0.096 4.369 4.350 -0.129 0.000 0.263 126 E C -0.253 176.387 176.600 0.067 0.000 1.000 126 E CA 0.256 56.669 56.400 0.022 0.000 0.914 126 E CB 1.285 31.019 29.700 0.058 0.000 0.948 126 E HN 0.475 nan 8.360 nan 0.000 0.444 127 V N 0.518 120.510 119.914 0.130 0.000 3.727 127 V HA 0.120 4.162 4.120 -0.129 0.000 0.519 127 V C -1.841 174.434 176.094 0.302 0.000 1.676 127 V CA -0.945 61.490 62.300 0.224 0.000 2.301 127 V CB 0.908 32.788 31.823 0.094 0.000 1.103 127 V HN 0.426 nan 8.190 nan 0.000 0.623 128 P HA -0.223 nan 4.420 nan 0.000 0.217 128 P C 1.631 179.080 177.300 0.248 0.000 1.148 128 P CA 2.590 65.821 63.100 0.219 0.000 0.834 128 P CB -0.098 31.700 31.700 0.162 0.000 0.783 129 T N -3.933 110.799 114.554 0.296 0.000 2.915 129 T HA -0.164 4.109 4.350 -0.129 0.000 0.269 129 T C 1.656 176.559 174.700 0.338 0.000 1.071 129 T CA 0.436 62.701 62.100 0.276 0.000 1.132 129 T CB -1.250 67.780 68.868 0.271 0.000 0.878 129 T HN -0.041 nan 8.240 nan 0.000 0.479 130 F N 3.005 123.131 119.950 0.294 0.000 2.051 130 F HA -0.023 4.444 4.527 -0.099 0.000 0.296 130 F C 2.045 177.980 175.800 0.226 0.000 1.122 130 F CA 1.534 59.714 58.000 0.299 0.000 1.201 130 F CB -0.787 38.356 39.000 0.239 0.000 0.978 130 F HN 0.135 nan 8.300 nan 0.000 0.472 131 N N -0.335 118.472 118.700 0.178 0.000 2.364 131 N HA -0.167 4.496 4.740 -0.129 0.000 0.183 131 N C 1.505 177.012 175.510 -0.007 0.000 1.022 131 N CA 0.949 54.017 53.050 0.030 0.000 0.883 131 N CB -0.065 38.516 38.487 0.158 0.000 0.965 131 N HN 0.383 nan 8.380 nan 0.000 0.438 132 K N -0.448 119.979 120.400 0.046 0.000 2.262 132 K HA 0.019 4.261 4.320 -0.129 0.000 0.200 132 K C 1.871 178.482 176.600 0.019 0.000 1.049 132 K CA 1.151 57.461 56.287 0.038 0.000 0.979 132 K CB 0.356 32.894 32.500 0.064 0.000 0.773 132 K HN 0.280 nan 8.250 nan 0.000 0.474 133 T N -1.291 113.277 114.554 0.022 0.000 2.990 133 T HA 0.046 4.319 4.350 -0.129 0.000 0.249 133 T C 1.797 176.511 174.700 0.023 0.000 1.039 133 T CA -0.198 61.921 62.100 0.032 0.000 1.036 133 T CB -0.033 68.878 68.868 0.071 0.000 0.994 133 T HN -0.058 nan 8.240 nan 0.000 0.489 134 I N 3.188 123.701 120.570 -0.096 0.000 2.091 134 I HA -0.180 3.913 4.170 -0.129 0.000 0.239 134 I C 2.359 178.487 176.117 0.018 0.000 1.061 134 I CA 1.784 63.020 61.300 -0.107 0.000 1.317 134 I CB -0.950 36.694 38.000 -0.592 0.000 1.031 134 I HN 0.220 nan 8.210 nan 0.000 0.401 135 T N -0.490 114.052 114.554 -0.021 0.000 2.737 135 T HA -0.214 4.058 4.350 -0.129 0.000 0.269 135 T C 2.119 176.850 174.700 0.051 0.000 1.040 135 T CA 1.794 63.909 62.100 0.026 0.000 1.142 135 T CB -0.488 68.387 68.868 0.012 0.000 0.861 135 T HN 0.495 nan 8.240 nan 0.000 0.456 136 S N 0.597 116.322 115.700 0.042 0.000 2.371 136 S HA -0.132 4.261 4.470 -0.129 0.000 0.224 136 S C 1.732 176.372 174.600 0.066 0.000 1.029 136 S CA 1.196 59.422 58.200 0.044 0.000 0.978 136 S CB -0.444 62.768 63.200 0.020 0.000 0.833 136 S HN 0.363 nan 8.310 nan 0.000 0.466 137 D N 1.608 122.060 120.400 0.088 0.000 2.104 137 D HA -0.068 4.495 4.640 -0.129 0.000 0.194 137 D C 1.987 178.310 176.300 0.038 0.000 0.994 137 D CA 1.129 55.183 54.000 0.091 0.000 0.830 137 D CB -0.527 40.441 40.800 0.280 0.000 0.959 137 D HN 0.388 nan 8.370 nan 0.000 0.452 138 L N 0.550 121.845 121.223 0.121 0.000 2.046 138 L HA -0.175 4.087 4.340 -0.129 0.000 0.208 138 L C 2.376 179.329 176.870 0.138 0.000 1.077 138 L CA 1.213 56.153 54.840 0.167 0.000 0.747 138 L CB -0.366 41.832 42.059 0.232 0.000 0.896 138 L HN 0.013 nan 8.230 nan 0.000 0.432 139 K N -1.003 119.463 120.400 0.109 0.000 2.032 139 K HA -0.245 3.997 4.320 -0.129 0.000 0.209 139 K C 2.183 178.818 176.600 0.058 0.000 1.048 139 K CA 1.458 57.798 56.287 0.089 0.000 0.927 139 K CB -0.460 32.084 32.500 0.074 0.000 0.712 139 K HN 0.407 nan 8.250 nan 0.000 0.441 140 H N 1.222 120.266 119.070 -0.044 0.000 2.352 140 H HA -0.096 4.382 4.556 -0.130 0.000 0.299 140 H C 1.995 177.232 175.328 -0.152 0.000 1.097 140 H CA 1.522 57.520 56.048 -0.084 0.000 1.311 140 H CB 0.055 29.761 29.762 -0.093 0.000 1.377 140 H HN 0.111 nan 8.280 nan 0.000 0.504 141 L N -0.564 120.489 121.223 -0.284 0.000 2.095 141 L HA -0.150 4.113 4.340 -0.129 0.000 0.204 141 L C 1.456 177.937 176.870 -0.647 0.000 1.080 141 L CA 0.944 55.437 54.840 -0.579 0.000 0.759 141 L CB -0.203 41.366 42.059 -0.816 0.000 0.914 141 L HN 0.248 nan 8.230 nan 0.000 0.439 142 Y N -1.891 118.400 120.300 -0.016 0.000 2.557 142 Y HA 0.089 4.560 4.550 -0.131 0.000 0.247 142 Y C 1.584 177.519 175.900 0.058 0.000 1.164 142 Y CA -0.648 57.494 58.100 0.070 0.000 1.218 142 Y CB -0.119 38.407 38.460 0.111 0.000 1.210 142 Y HN 0.028 nan 8.280 nan 0.000 0.529 143 D N 1.145 121.602 120.400 0.096 0.000 2.097 143 D HA -0.118 4.445 4.640 -0.129 0.000 0.195 143 D C 0.613 176.949 176.300 0.060 0.000 0.989 143 D CA 1.590 55.634 54.000 0.073 0.000 0.827 143 D CB 0.100 40.917 40.800 0.028 0.000 0.966 143 D HN 0.232 nan 8.370 nan 0.000 0.456 144 K N 0.372 120.784 120.400 0.020 0.000 3.167 144 K HA 0.223 4.466 4.320 -0.129 0.000 0.208 144 K C -0.228 176.362 176.600 -0.017 0.000 1.159 144 K CA -0.462 55.829 56.287 0.006 0.000 1.018 144 K CB 1.345 33.833 32.500 -0.020 0.000 0.927 144 K HN -0.158 nan 8.250 nan 0.000 0.476 145 R N 0.307 120.819 120.500 0.020 0.000 2.528 145 R HA 0.239 4.502 4.340 -0.129 0.000 0.271 145 R C 1.239 177.436 176.300 -0.171 0.000 1.056 145 R CA 0.010 56.047 56.100 -0.106 0.000 1.117 145 R CB 1.214 31.480 30.300 -0.056 0.000 1.085 145 R HN 0.338 nan 8.270 nan 0.000 0.530 146 T N -4.217 110.124 114.554 -0.354 0.000 3.048 146 T HA 0.069 4.342 4.350 -0.129 0.000 0.254 146 T C 0.556 175.006 174.700 -0.417 0.000 0.942 146 T CA 0.156 62.099 62.100 -0.262 0.000 0.931 146 T CB 0.358 69.138 68.868 -0.147 0.000 1.220 146 T HN 0.621 nan 8.240 nan 0.000 0.503 147 T N 0.072 114.204 114.554 -0.703 0.000 2.909 147 T HA 0.759 5.032 4.350 -0.129 0.000 0.299 147 T C -1.403 172.572 174.700 -1.207 0.000 1.073 147 T CA -0.818 60.862 62.100 -0.700 0.000 0.999 147 T CB 1.796 70.407 68.868 -0.427 0.000 1.098 147 T HN 0.131 nan 8.240 nan 0.000 0.477 148 F N 0.753 120.426 119.950 -0.461 0.000 2.598 148 F HA 0.835 5.285 4.527 -0.128 0.000 0.327 148 F C -0.461 174.948 175.800 -0.652 0.000 1.057 148 F CA -1.305 56.389 58.000 -0.511 0.000 0.957 148 F CB 1.580 40.506 39.000 -0.123 0.000 1.278 148 F HN 0.574 nan 8.300 nan 0.000 0.484 149 F N -0.986 119.184 119.950 0.366 0.000 2.639 149 F HA 0.567 5.015 4.527 -0.131 0.000 0.339 149 F C 1.369 177.392 175.800 0.373 0.000 1.071 149 F CA -0.888 57.308 58.000 0.327 0.000 0.994 149 F CB 0.477 39.584 39.000 0.178 0.000 1.341 149 F HN 0.553 nan 8.300 nan 0.000 0.498 150 G N 0.313 109.491 108.800 0.629 0.000 2.476 150 G HA2 -0.299 3.583 3.960 -0.129 0.000 0.218 150 G HA3 -0.299 3.583 3.960 -0.129 0.000 0.218 150 G C 1.533 176.605 174.900 0.288 0.000 1.164 150 G CA 1.442 46.767 45.100 0.375 0.000 0.768 150 G HN 0.582 nan 8.290 nan 0.000 0.560 151 I N 1.304 122.066 120.570 0.320 0.000 2.194 151 I HA -0.174 3.918 4.170 -0.129 0.000 0.246 151 I C 2.059 178.367 176.117 0.319 0.000 1.093 151 I CA 1.700 63.166 61.300 0.276 0.000 1.355 151 I CB -0.261 37.889 38.000 0.250 0.000 1.046 151 I HN 0.115 nan 8.210 nan 0.000 0.413 152 D N -0.258 120.383 120.400 0.400 0.000 2.144 152 D HA -0.180 4.383 4.640 -0.129 0.000 0.199 152 D C 2.294 178.740 176.300 0.244 0.000 0.984 152 D CA 1.694 55.950 54.000 0.427 0.000 0.834 152 D CB -0.319 40.813 40.800 0.553 0.000 0.955 152 D HN 0.428 nan 8.370 nan 0.000 0.465 153 C N 0.706 120.119 119.300 0.189 0.000 2.446 153 C HA -0.036 4.347 4.460 -0.129 0.000 0.279 153 C C 2.585 177.644 174.990 0.115 0.000 1.366 153 C CA 0.091 59.176 59.018 0.112 0.000 1.763 153 C CB -0.611 27.172 27.740 0.071 0.000 1.929 153 C HN 0.399 nan 8.230 nan 0.000 0.509 154 E N 0.762 121.049 120.200 0.146 0.000 2.072 154 E HA -0.103 4.169 4.350 -0.129 0.000 0.190 154 E C 1.980 178.667 176.600 0.144 0.000 0.982 154 E CA 0.892 57.368 56.400 0.127 0.000 0.803 154 E CB -0.050 29.731 29.700 0.135 0.000 0.755 154 E HN 0.589 nan 8.360 nan 0.000 0.453 155 I N 0.420 121.121 120.570 0.219 0.000 2.179 155 I HA -0.266 3.827 4.170 -0.129 0.000 0.242 155 I C 2.375 178.614 176.117 0.203 0.000 1.088 155 I CA 0.736 62.207 61.300 0.285 0.000 1.357 155 I CB -0.166 38.129 38.000 0.492 0.000 1.051 155 I HN 0.077 nan 8.210 nan 0.000 0.409 156 V N -0.050 119.945 119.914 0.134 0.000 2.332 156 V HA -0.330 3.712 4.120 -0.129 0.000 0.248 156 V C 2.609 178.729 176.094 0.043 0.000 1.055 156 V CA 2.319 64.650 62.300 0.051 0.000 1.038 156 V CB -0.447 31.371 31.823 -0.009 0.000 0.651 156 V HN 0.463 nan 8.190 nan 0.000 0.450 157 S N -0.370 115.356 115.700 0.043 0.000 2.402 157 S HA -0.190 4.202 4.470 -0.129 0.000 0.229 157 S C 1.746 176.354 174.600 0.013 0.000 1.021 157 S CA 2.015 60.221 58.200 0.010 0.000 0.974 157 S CB -0.535 62.667 63.200 0.005 0.000 0.800 157 S HN 0.765 nan 8.310 nan 0.000 0.484 158 N N 0.400 119.123 118.700 0.038 0.000 2.216 158 N HA 0.099 4.761 4.740 -0.129 0.000 0.183 158 N C 1.682 177.210 175.510 0.030 0.000 1.017 158 N CA 0.994 54.055 53.050 0.018 0.000 0.861 158 N CB -0.128 38.374 38.487 0.026 0.000 0.986 158 N HN 0.326 nan 8.380 nan 0.000 0.428 159 L N 0.840 122.111 121.223 0.079 0.000 2.083 159 L HA -0.128 4.134 4.340 -0.129 0.000 0.209 159 L C 1.964 178.887 176.870 0.088 0.000 1.083 159 L CA 0.844 55.752 54.840 0.114 0.000 0.752 159 L CB -0.372 41.774 42.059 0.146 0.000 0.899 159 L HN 0.238 nan 8.230 nan 0.000 0.433 160 L N -0.158 121.098 121.223 0.055 0.000 2.265 160 L HA -0.212 4.051 4.340 -0.129 0.000 0.215 160 L C 2.059 178.961 176.870 0.054 0.000 1.117 160 L CA 1.079 55.955 54.840 0.059 0.000 0.782 160 L CB -0.509 41.572 42.059 0.037 0.000 0.914 160 L HN 0.360 nan 8.230 nan 0.000 0.441 161 N N -0.462 118.255 118.700 0.027 0.000 2.424 161 N HA -0.085 4.578 4.740 -0.129 0.000 0.178 161 N C 1.138 176.671 175.510 0.038 0.000 1.060 161 N CA 0.853 53.909 53.050 0.010 0.000 0.901 161 N CB 0.510 38.975 38.487 -0.036 0.000 0.979 161 N HN 0.214 nan 8.380 nan 0.000 0.451 162 V N -3.058 116.894 119.914 0.063 0.000 3.398 162 V HA 0.480 4.523 4.120 -0.129 0.000 0.298 162 V C -0.284 175.961 176.094 0.252 0.000 1.496 162 V CA -0.403 61.963 62.300 0.111 0.000 1.044 162 V CB 0.105 31.838 31.823 -0.151 0.000 0.880 162 V HN -0.038 nan 8.190 nan 0.000 0.443 163 L N 0.992 122.341 121.223 0.211 0.000 2.393 163 L HA 0.856 5.119 4.340 -0.129 0.000 0.260 163 L C -2.753 174.206 176.870 0.148 0.000 1.002 163 L CA -1.933 53.044 54.840 0.228 0.000 0.818 163 L CB 2.310 44.512 42.059 0.238 0.000 1.369 163 L HN -0.069 nan 8.230 nan 0.000 0.412 164 P HA 0.053 nan 4.420 nan 0.000 0.268 164 P C -0.054 177.316 177.300 0.117 0.000 1.205 164 P CA 0.136 63.306 63.100 0.117 0.000 0.771 164 P CB 0.259 32.016 31.700 0.095 0.000 0.858 165 Y N 3.021 123.348 120.300 0.045 0.000 2.151 165 Y HA -0.299 4.171 4.550 -0.133 0.000 0.284 165 Y C 2.219 178.145 175.900 0.044 0.000 1.166 165 Y CA 2.107 60.233 58.100 0.043 0.000 1.163 165 Y CB -0.260 38.224 38.460 0.040 0.000 0.974 165 Y HN 0.366 nan 8.280 nan 0.000 0.511 166 E N 0.632 120.840 120.200 0.014 0.000 2.209 166 E HA -0.210 4.062 4.350 -0.129 0.000 0.196 166 E C 1.747 178.278 176.600 -0.115 0.000 0.993 166 E CA 1.957 58.324 56.400 -0.055 0.000 0.819 166 E CB -0.214 29.514 29.700 0.047 0.000 0.745 166 E HN 0.709 nan 8.360 nan 0.000 0.477 167 E N -1.011 119.145 120.200 -0.074 0.000 2.230 167 E HA -0.036 4.237 4.350 -0.129 0.000 0.192 167 E C 1.883 178.434 176.600 -0.082 0.000 0.987 167 E CA 0.816 57.188 56.400 -0.046 0.000 0.841 167 E CB 0.381 30.091 29.700 0.015 0.000 0.783 167 E HN 0.158 nan 8.360 nan 0.000 0.481 168 V N 1.134 120.955 119.914 -0.154 0.000 2.426 168 V HA -0.213 3.830 4.120 -0.129 0.000 0.242 168 V C 2.476 178.419 176.094 -0.252 0.000 1.036 168 V CA 1.474 63.676 62.300 -0.162 0.000 1.044 168 V CB -0.524 31.221 31.823 -0.130 0.000 0.688 168 V HN 0.314 nan 8.190 nan 0.000 0.462 169 S N 2.547 117.956 115.700 -0.485 0.000 2.406 169 S HA -0.376 4.017 4.470 -0.129 0.000 0.242 169 S C 2.118 176.596 174.600 -0.203 0.000 1.079 169 S CA 2.496 60.435 58.200 -0.436 0.000 1.133 169 S CB -1.338 61.498 63.200 -0.607 0.000 1.005 169 S HN 0.786 nan 8.310 nan 0.000 0.443 170 S N 2.125 117.722 115.700 -0.172 0.000 2.419 170 S HA 0.040 4.432 4.470 -0.129 0.000 0.233 170 S C 1.866 176.399 174.600 -0.111 0.000 1.016 170 S CA 1.186 59.317 58.200 -0.114 0.000 0.974 170 S CB -0.920 62.233 63.200 -0.078 0.000 0.786 170 S HN 0.666 nan 8.310 nan 0.000 0.492 171 I N 1.081 121.565 120.570 -0.143 0.000 2.406 171 I HA -0.022 4.070 4.170 -0.129 0.000 0.249 171 I C 2.279 178.234 176.117 -0.269 0.000 1.122 171 I CA 0.906 62.073 61.300 -0.221 0.000 1.431 171 I CB -0.365 37.465 38.000 -0.284 0.000 1.087 171 I HN 0.272 nan 8.210 nan 0.000 0.424 172 I N 0.676 121.153 120.570 -0.156 0.000 2.252 172 I HA -0.236 3.857 4.170 -0.129 0.000 0.245 172 I C 2.508 178.662 176.117 0.061 0.000 1.102 172 I CA 0.969 62.246 61.300 -0.038 0.000 1.385 172 I CB -0.425 37.629 38.000 0.089 0.000 1.064 172 I HN 0.145 nan 8.210 nan 0.000 0.414 173 K N 0.624 121.037 120.400 0.022 0.000 2.034 173 K HA -0.110 4.133 4.320 -0.129 0.000 0.214 173 K C -1.031 175.621 176.600 0.086 0.000 1.051 173 K CA 1.234 57.555 56.287 0.056 0.000 0.931 173 K CB -2.127 30.328 32.500 -0.075 0.000 0.715 173 K HN 0.302 nan 8.250 nan 0.000 0.446 177 P HA 0.375 nan 4.420 nan 0.000 0.276 177 P C -0.792 176.567 177.300 0.100 0.000 1.244 177 P CA -0.167 63.024 63.100 0.151 0.000 0.801 177 P CB 1.140 32.764 31.700 -0.126 0.000 1.006 178 I N 1.764 122.429 120.570 0.159 0.000 2.440 178 I HA 0.051 4.144 4.170 -0.129 0.000 0.294 178 I C 1.362 177.607 176.117 0.213 0.000 0.995 178 I CA -0.456 60.915 61.300 0.118 0.000 1.306 178 I CB 1.406 39.461 38.000 0.092 0.000 1.407 178 I HN 0.247 nan 8.210 nan 0.000 0.501 179 V N 0.470 120.461 119.914 0.128 0.000 3.398 179 V HA 0.442 4.485 4.120 -0.129 0.000 0.298 179 V C -0.235 175.839 176.094 -0.033 0.000 1.496 179 V CA -0.078 62.283 62.300 0.102 0.000 1.044 179 V CB 0.057 31.940 31.823 0.100 0.000 0.880 179 V HN 0.674 nan 8.190 nan 0.000 0.443 180 D N 0.382 120.710 120.400 -0.120 0.000 2.732 180 D HA 0.601 5.164 4.640 -0.129 0.000 0.229 180 D C -0.877 175.107 176.300 -0.528 0.000 1.152 180 D CA -0.122 53.643 54.000 -0.391 0.000 0.854 180 D CB 2.096 42.518 40.800 -0.630 0.000 1.590 180 D HN 0.114 nan 8.370 nan 0.000 0.468 181 S N 0.842 116.227 115.700 -0.524 0.000 2.508 181 S HA 0.511 4.904 4.470 -0.129 0.000 0.284 181 S C -0.967 173.275 174.600 -0.596 0.000 1.192 181 S CA -0.491 57.517 58.200 -0.320 0.000 1.070 181 S CB 0.222 63.344 63.200 -0.130 0.000 1.004 181 S HN 0.378 nan 8.310 nan 0.000 0.493 182 F N 3.121 123.038 119.950 -0.055 0.000 2.841 182 F HA 0.543 4.992 4.527 -0.130 0.000 0.358 182 F C 0.885 176.672 175.800 -0.022 0.000 1.261 182 F CA 0.141 58.034 58.000 -0.179 0.000 1.233 182 F CB 0.715 39.374 39.000 -0.568 0.000 1.008 182 F HN 0.935 nan 8.300 nan 0.000 0.507 183 G N 0.178 109.068 108.800 0.151 0.000 2.515 183 G HA2 -0.145 3.737 3.960 -0.129 0.000 0.686 183 G HA3 -0.145 3.737 3.960 -0.129 0.000 0.686 183 G C 0.421 175.382 174.900 0.102 0.000 1.274 183 G CA -0.901 44.238 45.100 0.065 0.000 0.874 183 G HN 0.155 nan 8.290 nan 0.000 0.631 184 K N -0.379 120.029 120.400 0.014 0.000 2.097 184 K HA -0.061 4.182 4.320 -0.129 0.000 0.205 184 K C 1.821 178.455 176.600 0.056 0.000 1.050 184 K CA 1.696 57.998 56.287 0.026 0.000 0.938 184 K CB -0.077 32.414 32.500 -0.016 0.000 0.718 184 K HN 0.492 nan 8.250 nan 0.000 0.442 185 D N 0.249 120.683 120.400 0.058 0.000 2.097 185 D HA -0.190 4.373 4.640 -0.129 0.000 0.195 185 D C 1.733 178.119 176.300 0.143 0.000 0.989 185 D CA 1.131 55.180 54.000 0.082 0.000 0.827 185 D CB -0.389 40.456 40.800 0.075 0.000 0.966 185 D HN 0.215 nan 8.370 nan 0.000 0.456 186 Y N 1.766 122.118 120.300 0.088 0.000 2.145 186 Y HA -0.203 4.271 4.550 -0.127 0.000 0.286 186 Y C 1.664 177.642 175.900 0.129 0.000 1.145 186 Y CA 1.690 59.873 58.100 0.139 0.000 1.148 186 Y CB -0.100 38.483 38.460 0.205 0.000 0.981 186 Y HN -0.182 nan 8.280 nan 0.000 0.507 187 D N 0.634 121.123 120.400 0.148 0.000 2.133 187 D HA -0.246 4.316 4.640 -0.129 0.000 0.195 187 D C 2.332 178.645 176.300 0.021 0.000 0.997 187 D CA 1.503 55.533 54.000 0.052 0.000 0.840 187 D CB -0.577 40.281 40.800 0.097 0.000 0.947 187 D HN 0.451 nan 8.370 nan 0.000 0.452 188 L N 0.617 121.867 121.223 0.045 0.000 1.976 188 L HA -0.201 4.062 4.340 -0.129 0.000 0.209 188 L C 2.156 179.093 176.870 0.110 0.000 1.071 188 L CA 1.597 56.484 54.840 0.079 0.000 0.746 188 L CB -0.594 41.492 42.059 0.044 0.000 0.890 188 L HN 0.083 nan 8.230 nan 0.000 0.432 189 T N 1.021 115.598 114.554 0.038 0.000 2.699 189 T HA -0.243 4.029 4.350 -0.129 0.000 0.268 189 T C 1.750 176.449 174.700 -0.002 0.000 1.036 189 T CA 1.991 64.106 62.100 0.026 0.000 1.147 189 T CB -0.547 68.327 68.868 0.009 0.000 0.862 189 T HN 0.593 nan 8.240 nan 0.000 0.446 190 I N -0.418 120.078 120.570 -0.124 0.000 2.756 190 I HA -0.073 4.020 4.170 -0.129 0.000 0.262 190 I C 2.128 178.346 176.117 0.169 0.000 1.225 190 I CA 1.255 62.530 61.300 -0.042 0.000 1.472 190 I CB -0.536 37.328 38.000 -0.226 0.000 1.094 190 I HN 0.210 nan 8.210 nan 0.000 0.454 191 Q N 0.997 120.908 119.800 0.184 0.000 2.250 191 Q HA -0.029 4.234 4.340 -0.129 0.000 0.200 191 Q C 2.144 178.180 176.000 0.060 0.000 0.941 191 Q CA 1.514 57.479 55.803 0.270 0.000 0.872 191 Q CB 0.097 29.136 28.738 0.503 0.000 0.965 191 Q HN 0.489 nan 8.270 nan 0.000 0.480 192 T N 0.814 115.430 114.554 0.102 0.000 2.759 192 T HA -0.128 4.145 4.350 -0.129 0.000 0.269 192 T C 2.013 176.615 174.700 -0.163 0.000 1.042 192 T CA 1.272 63.322 62.100 -0.084 0.000 1.140 192 T CB -0.180 68.739 68.868 0.085 0.000 0.864 192 T HN 0.044 nan 8.240 nan 0.000 0.455 193 V N 1.740 121.617 119.914 -0.062 0.000 2.255 193 V HA -0.165 3.878 4.120 -0.129 0.000 0.247 193 V C 2.517 178.459 176.094 -0.254 0.000 1.051 193 V CA 1.615 63.859 62.300 -0.094 0.000 1.018 193 V CB -0.845 31.004 31.823 0.044 0.000 0.641 193 V HN 0.445 nan 8.190 nan 0.000 0.445 194 L N -0.085 120.996 121.223 -0.237 0.000 2.012 194 L HA -0.214 4.049 4.340 -0.129 0.000 0.210 194 L C 2.721 179.336 176.870 -0.425 0.000 1.073 194 L CA 1.912 56.541 54.840 -0.351 0.000 0.748 194 L CB -0.813 41.158 42.059 -0.146 0.000 0.891 194 L HN 0.313 nan 8.230 nan 0.000 0.431 195 K N 0.507 120.640 120.400 -0.445 0.000 2.026 195 K HA -0.183 4.060 4.320 -0.129 0.000 0.208 195 K C 1.824 178.193 176.600 -0.385 0.000 1.048 195 K CA 1.644 57.630 56.287 -0.502 0.000 0.929 195 K CB -0.170 31.854 32.500 -0.792 0.000 0.713 195 K HN 0.339 nan 8.250 nan 0.000 0.439 196 N N 0.812 119.304 118.700 -0.347 0.000 2.142 196 N HA -0.103 4.560 4.740 -0.129 0.000 0.186 196 N C 1.783 177.134 175.510 -0.266 0.000 1.023 196 N CA 1.364 54.262 53.050 -0.253 0.000 0.852 196 N CB -0.407 37.970 38.487 -0.184 0.000 0.998 196 N HN 0.271 nan 8.380 nan 0.000 0.424 197 A N 1.149 123.724 122.820 -0.407 0.000 1.933 197 A HA -0.088 4.154 4.320 -0.129 0.000 0.218 197 A C 2.211 179.476 177.584 -0.533 0.000 1.175 197 A CA 0.934 52.642 52.037 -0.549 0.000 0.628 197 A CB -0.642 17.636 19.000 -1.202 0.000 0.814 197 A HN 0.224 nan 8.150 nan 0.000 0.444 198 L N -0.186 120.736 121.223 -0.502 0.000 2.017 198 L HA -0.100 4.163 4.340 -0.129 0.000 0.208 198 L C 2.434 179.237 176.870 -0.113 0.000 1.073 198 L CA 2.840 57.583 54.840 -0.163 0.000 0.745 198 L CB -1.264 40.708 42.059 -0.144 0.000 0.894 198 L HN 0.366 nan 8.230 nan 0.000 0.432 199 T N 0.196 114.661 114.554 -0.149 0.000 2.665 199 T HA -0.218 4.055 4.350 -0.129 0.000 0.268 199 T C 1.981 176.629 174.700 -0.087 0.000 1.035 199 T CA 2.312 64.354 62.100 -0.096 0.000 1.151 199 T CB -0.404 68.397 68.868 -0.112 0.000 0.862 199 T HN 0.351 nan 8.240 nan 0.000 0.438 200 I N 0.904 121.403 120.570 -0.118 0.000 2.252 200 I HA -0.155 3.938 4.170 -0.129 0.000 0.245 200 I C 2.723 178.724 176.117 -0.194 0.000 1.102 200 I CA 0.843 62.068 61.300 -0.126 0.000 1.385 200 I CB -0.365 37.576 38.000 -0.098 0.000 1.064 200 I HN 0.175 nan 8.210 nan 0.000 0.414 201 S N 0.682 116.249 115.700 -0.223 0.000 2.359 201 S HA -0.086 4.307 4.470 -0.129 0.000 0.224 201 S C 1.238 175.786 174.600 -0.087 0.000 1.035 201 S CA 0.703 58.779 58.200 -0.207 0.000 1.018 201 S CB -0.184 63.009 63.200 -0.013 0.000 0.876 201 S HN 0.118 nan 8.310 nan 0.000 0.448 205 R N 0.792 121.268 120.500 -0.040 0.000 3.875 205 R HA -0.166 4.096 4.340 -0.129 0.000 0.321 205 R C -0.557 175.733 176.300 -0.016 0.000 1.196 205 R CA 0.593 56.678 56.100 -0.024 0.000 0.868 205 R CB -1.726 28.553 30.300 -0.035 0.000 1.333 205 R HN 0.124 nan 8.270 nan 0.000 0.522 206 N N 1.542 120.224 118.700 -0.030 0.000 2.895 206 N HA 0.032 4.694 4.740 -0.129 0.000 0.277 206 N C 1.270 176.798 175.510 0.031 0.000 1.185 206 N CA 0.075 53.113 53.050 -0.020 0.000 1.106 206 N CB 0.197 38.641 38.487 -0.072 0.000 1.422 206 N HN 0.394 nan 8.380 nan 0.000 0.521 207 L N 1.410 122.676 121.223 0.072 0.000 2.127 207 L HA -0.179 4.084 4.340 -0.129 0.000 0.211 207 L C 2.353 179.348 176.870 0.208 0.000 1.089 207 L CA 1.073 56.035 54.840 0.203 0.000 0.757 207 L CB -0.223 41.916 42.059 0.133 0.000 0.899 207 L HN 0.442 nan 8.230 nan 0.000 0.434 208 K N 0.131 120.586 120.400 0.092 0.000 2.057 208 K HA -0.170 4.072 4.320 -0.129 0.000 0.206 208 K C 2.048 178.644 176.600 -0.007 0.000 1.050 208 K CA 1.132 57.448 56.287 0.049 0.000 0.935 208 K CB 0.157 32.665 32.500 0.014 0.000 0.715 208 K HN 0.211 nan 8.250 nan 0.000 0.439 209 E N 0.233 120.417 120.200 -0.027 0.000 2.107 209 E HA -0.124 4.149 4.350 -0.129 0.000 0.191 209 E C 1.954 178.487 176.600 -0.113 0.000 0.982 209 E CA 0.970 57.305 56.400 -0.109 0.000 0.809 209 E CB -0.123 29.567 29.700 -0.017 0.000 0.756 209 E HN 0.410 nan 8.360 nan 0.000 0.459 210 A N 1.425 124.251 122.820 0.011 0.000 1.883 210 A HA -0.272 3.971 4.320 -0.129 0.000 0.217 210 A C 2.195 179.679 177.584 -0.166 0.000 1.186 210 A CA 1.897 53.950 52.037 0.026 0.000 0.624 210 A CB -0.675 18.369 19.000 0.073 0.000 0.822 210 A HN 0.245 nan 8.150 nan 0.000 0.444 211 Q N -1.933 117.700 119.800 -0.279 0.000 2.096 211 Q HA -0.257 4.005 4.340 -0.129 0.000 0.204 211 Q C 1.949 177.840 176.000 -0.183 0.000 0.982 211 Q CA 2.175 57.752 55.803 -0.376 0.000 0.850 211 Q CB -0.341 28.278 28.738 -0.197 0.000 0.901 211 Q HN 0.818 nan 8.270 nan 0.000 0.422 212 Y N -0.277 119.857 120.300 -0.277 0.000 2.181 212 Y HA -0.295 4.176 4.550 -0.131 0.000 0.288 212 Y C 1.495 177.230 175.900 -0.275 0.000 1.146 212 Y CA 1.834 59.754 58.100 -0.300 0.000 1.164 212 Y CB -0.415 37.794 38.460 -0.417 0.000 0.982 212 Y HN 0.175 nan 8.280 nan 0.000 0.515 213 Y N -0.001 120.192 120.300 -0.178 0.000 2.200 213 Y HA -0.198 4.277 4.550 -0.125 0.000 0.290 213 Y C 2.511 178.275 175.900 -0.228 0.000 1.137 213 Y CA 1.389 59.314 58.100 -0.292 0.000 1.163 213 Y CB -0.905 37.466 38.460 -0.147 0.000 0.988 213 Y HN 0.138 nan 8.280 nan 0.000 0.518 214 I N 0.303 120.846 120.570 -0.045 0.000 2.127 214 I HA -0.398 3.695 4.170 -0.129 0.000 0.241 214 I C 1.921 178.029 176.117 -0.015 0.000 1.075 214 I CA 1.903 63.179 61.300 -0.040 0.000 1.334 214 I CB -0.563 37.344 38.000 -0.155 0.000 1.040 214 I HN 0.336 nan 8.210 nan 0.000 0.405 215 N N 0.052 118.691 118.700 -0.101 0.000 2.149 215 N HA -0.219 4.444 4.740 -0.129 0.000 0.188 215 N C 1.838 177.309 175.510 -0.065 0.000 1.019 215 N CA 0.877 53.880 53.050 -0.078 0.000 0.857 215 N CB -0.049 38.376 38.487 -0.104 0.000 0.997 215 N HN 0.388 nan 8.380 nan 0.000 0.426 216 Q N 0.295 119.987 119.800 -0.179 0.000 2.119 216 Q HA -0.103 4.160 4.340 -0.129 0.000 0.201 216 Q C 1.782 177.833 176.000 0.086 0.000 0.972 216 Q CA 0.922 56.658 55.803 -0.111 0.000 0.847 216 Q CB -0.415 28.093 28.738 -0.384 0.000 0.903 216 Q HN 0.414 nan 8.270 nan 0.000 0.433 217 F N 2.288 122.205 119.950 -0.055 0.000 2.146 217 F HA -0.135 4.316 4.527 -0.127 0.000 0.298 217 F C 1.994 177.806 175.800 0.021 0.000 1.096 217 F CA 1.201 59.200 58.000 -0.002 0.000 1.275 217 F CB 0.128 39.118 39.000 -0.017 0.000 1.008 217 F HN -0.015 nan 8.300 nan 0.000 0.480 218 E N -0.573 119.624 120.200 -0.006 0.000 2.110 218 E HA -0.280 3.993 4.350 -0.129 0.000 0.193 218 E C 2.092 178.631 176.600 -0.101 0.000 0.988 218 E CA 1.580 57.925 56.400 -0.091 0.000 0.804 218 E CB -0.875 28.830 29.700 0.009 0.000 0.745 218 E HN 0.621 nan 8.360 nan 0.000 0.458 219 H N 0.841 119.852 119.070 -0.097 0.000 2.387 219 H HA -0.012 4.466 4.556 -0.130 0.000 0.299 219 H C 2.098 177.372 175.328 -0.090 0.000 1.090 219 H CA 1.256 57.262 56.048 -0.070 0.000 1.332 219 H CB -0.295 29.448 29.762 -0.031 0.000 1.386 219 H HN 0.044 nan 8.280 nan 0.000 0.516 220 L N 0.217 121.306 121.223 -0.224 0.000 2.127 220 L HA -0.199 4.063 4.340 -0.129 0.000 0.211 220 L C 2.252 178.932 176.870 -0.316 0.000 1.089 220 L CA 1.576 56.260 54.840 -0.261 0.000 0.757 220 L CB -0.367 41.572 42.059 -0.199 0.000 0.899 220 L HN 0.330 nan 8.230 nan 0.000 0.434 221 K N -0.448 119.749 120.400 -0.338 0.000 2.362 221 K HA -0.100 4.142 4.320 -0.129 0.000 0.200 221 K C 1.820 178.293 176.600 -0.211 0.000 1.046 221 K CA 1.589 57.718 56.287 -0.264 0.000 0.952 221 K CB -0.157 32.198 32.500 -0.242 0.000 0.753 221 K HN 0.456 nan 8.250 nan 0.000 0.466 222 T N -1.457 112.939 114.554 -0.264 0.000 3.107 222 T HA 0.196 4.469 4.350 -0.129 0.000 0.249 222 T C 0.670 175.243 174.700 -0.212 0.000 1.096 222 T CA -0.213 61.758 62.100 -0.214 0.000 1.012 222 T CB -0.214 68.531 68.868 -0.206 0.000 0.977 222 T HN -0.051 nan 8.240 nan 0.000 0.527 223 I N 2.338 122.765 120.570 -0.239 0.000 2.416 223 I HA 0.219 4.311 4.170 -0.129 0.000 0.288 223 I C 0.534 176.576 176.117 -0.125 0.000 1.051 223 I CA -0.857 60.335 61.300 -0.180 0.000 1.375 223 I CB 0.992 38.887 38.000 -0.175 0.000 1.407 223 I HN 0.111 nan 8.210 nan 0.000 0.516 224 K N 7.459 127.798 120.400 -0.102 0.000 2.466 224 K HA -0.071 4.172 4.320 -0.129 0.000 0.278 224 K C 0.344 176.898 176.600 -0.078 0.000 1.048 224 K CA 0.368 56.608 56.287 -0.079 0.000 1.088 224 K CB 0.123 32.583 32.500 -0.066 0.000 0.884 224 K HN 0.714 nan 8.250 nan 0.000 0.478 225 N N 1.188 119.851 118.700 -0.061 0.000 2.878 225 N HA -0.257 4.405 4.740 -0.129 0.000 0.247 225 N C -0.029 175.452 175.510 -0.048 0.000 1.021 225 N CA 0.941 53.962 53.050 -0.048 0.000 0.873 225 N CB -1.502 36.960 38.487 -0.041 0.000 1.128 225 N HN 0.553 nan 8.380 nan 0.000 0.571 226 I N 0.987 121.519 120.570 -0.063 0.000 2.993 226 I HA 0.098 4.190 4.170 -0.129 0.000 0.286 226 I C 0.620 176.714 176.117 -0.038 0.000 1.215 226 I CA 0.375 61.645 61.300 -0.051 0.000 1.393 226 I CB 0.912 38.862 38.000 -0.083 0.000 1.371 226 I HN 0.112 nan 8.210 nan 0.000 0.602 227 S N 7.232 122.922 115.700 -0.016 0.000 2.399 227 S HA 0.474 4.867 4.470 -0.129 0.000 0.215 227 S C -0.607 173.993 174.600 0.000 0.000 1.456 227 S CA -0.835 57.357 58.200 -0.013 0.000 1.199 227 S CB -0.336 62.861 63.200 -0.004 0.000 1.063 227 S HN 0.385 nan 8.310 nan 0.000 0.476 228 I N 4.180 124.742 120.570 -0.013 0.000 2.588 228 I HA 0.153 4.246 4.170 -0.129 0.000 0.283 228 I C 0.963 177.112 176.117 0.053 0.000 1.119 228 I CA -0.169 61.150 61.300 0.033 0.000 1.419 228 I CB 0.136 38.120 38.000 -0.026 0.000 1.394 228 I HN 0.595 nan 8.210 nan 0.000 0.562 229 N N 4.720 123.485 118.700 0.109 0.000 2.420 229 N HA 0.061 4.724 4.740 -0.129 0.000 0.262 229 N C 1.157 176.686 175.510 0.032 0.000 1.144 229 N CA 0.285 53.321 53.050 -0.023 0.000 0.952 229 N CB 1.512 39.831 38.487 -0.280 0.000 1.081 229 N HN 0.789 nan 8.380 nan 0.000 0.480 230 G N 3.546 112.285 108.800 -0.103 0.000 2.476 230 G HA2 -0.293 3.590 3.960 -0.129 0.000 0.218 230 G HA3 -0.293 3.590 3.960 -0.129 0.000 0.218 230 G C 0.885 175.750 174.900 -0.058 0.000 1.164 230 G CA 0.890 45.907 45.100 -0.138 0.000 0.768 230 G HN 0.674 nan 8.290 nan 0.000 0.560 231 Y N -0.278 120.078 120.300 0.093 0.000 2.181 231 Y HA -0.068 4.407 4.550 -0.125 0.000 0.288 231 Y C 2.641 178.745 175.900 0.340 0.000 1.146 231 Y CA 0.998 59.236 58.100 0.230 0.000 1.164 231 Y CB -0.790 37.759 38.460 0.149 0.000 0.982 231 Y HN 0.323 nan 8.280 nan 0.000 0.515 232 Y N -0.496 119.941 120.300 0.229 0.000 2.163 232 Y HA -0.289 4.182 4.550 -0.132 0.000 0.288 232 Y C 2.498 178.390 175.900 -0.013 0.000 1.136 232 Y CA 0.539 58.669 58.100 0.051 0.000 1.147 232 Y CB -0.241 38.221 38.460 0.003 0.000 0.987 232 Y HN 0.113 nan 8.280 nan 0.000 0.509 233 D N 0.829 121.434 120.400 0.342 0.000 2.133 233 D HA -0.204 4.359 4.640 -0.129 0.000 0.192 233 D C 2.048 178.478 176.300 0.217 0.000 1.001 233 D CA 1.125 55.344 54.000 0.365 0.000 0.844 233 D CB -0.253 40.741 40.800 0.322 0.000 0.944 233 D HN 0.193 nan 8.370 nan 0.000 0.447 234 L N 1.037 122.385 121.223 0.209 0.000 2.027 234 L HA -0.070 4.192 4.340 -0.129 0.000 0.206 234 L C 2.319 179.366 176.870 0.294 0.000 1.074 234 L CA 1.816 56.759 54.840 0.173 0.000 0.745 234 L CB -0.655 41.429 42.059 0.043 0.000 0.898 234 L HN 0.063 nan 8.230 nan 0.000 0.433 235 E N -0.522 119.917 120.200 0.398 0.000 2.047 235 E HA -0.216 4.056 4.350 -0.129 0.000 0.191 235 E C 2.292 178.989 176.600 0.161 0.000 0.987 235 E CA 1.419 58.001 56.400 0.302 0.000 0.799 235 E CB -0.169 29.616 29.700 0.142 0.000 0.752 235 E HN 0.560 nan 8.360 nan 0.000 0.449 236 I N 1.434 121.992 120.570 -0.019 0.000 2.454 236 I HA -0.251 3.842 4.170 -0.129 0.000 0.254 236 I C 2.411 178.531 176.117 0.005 0.000 1.156 236 I CA 0.572 61.789 61.300 -0.137 0.000 1.433 236 I CB -0.293 37.392 38.000 -0.524 0.000 1.082 236 I HN 0.219 nan 8.210 nan 0.000 0.432 237 N N 0.317 119.070 118.700 0.088 0.000 2.216 237 N HA -0.224 4.439 4.740 -0.129 0.000 0.183 237 N C 1.986 177.562 175.510 0.109 0.000 1.017 237 N CA 1.113 54.227 53.050 0.106 0.000 0.861 237 N CB 0.022 38.582 38.487 0.120 0.000 0.986 237 N HN 0.396 nan 8.380 nan 0.000 0.428 238 Y N 1.607 121.938 120.300 0.051 0.000 2.181 238 Y HA -0.074 4.399 4.550 -0.129 0.000 0.288 238 Y C 2.120 178.033 175.900 0.021 0.000 1.146 238 Y CA 1.308 59.432 58.100 0.040 0.000 1.164 238 Y CB -0.379 38.128 38.460 0.079 0.000 0.982 238 Y HN -0.022 nan 8.280 nan 0.000 0.515 239 L N 0.509 121.718 121.223 -0.023 0.000 2.217 239 L HA -0.150 4.113 4.340 -0.129 0.000 0.211 239 L C 2.587 179.424 176.870 -0.055 0.000 1.107 239 L CA 1.555 56.336 54.840 -0.099 0.000 0.783 239 L CB -0.474 41.592 42.059 0.012 0.000 0.919 239 L HN 0.172 nan 8.230 nan 0.000 0.442 240 K N -0.445 119.949 120.400 -0.011 0.000 2.103 240 K HA -0.165 4.077 4.320 -0.129 0.000 0.204 240 K C 2.223 178.878 176.600 0.091 0.000 1.052 240 K CA 0.915 57.236 56.287 0.056 0.000 0.945 240 K CB 0.172 32.700 32.500 0.047 0.000 0.722 240 K HN 0.199 nan 8.250 nan 0.000 0.443 241 Q N 0.645 120.433 119.800 -0.020 0.000 2.046 241 Q HA -0.124 4.138 4.340 -0.129 0.000 0.200 241 Q C 2.122 178.097 176.000 -0.042 0.000 0.975 241 Q CA 1.012 56.793 55.803 -0.036 0.000 0.836 241 Q CB -0.149 28.521 28.738 -0.113 0.000 0.896 241 Q HN 0.367 nan 8.270 nan 0.000 0.428 242 I N 0.210 120.666 120.570 -0.189 0.000 2.286 242 I HA -0.263 3.830 4.170 -0.129 0.000 0.248 242 I C 2.267 178.430 176.117 0.075 0.000 1.115 242 I CA 1.076 62.307 61.300 -0.114 0.000 1.392 242 I CB -1.205 36.629 38.000 -0.277 0.000 1.065 242 I HN 0.191 nan 8.210 nan 0.000 0.418 243 Y N 2.315 122.595 120.300 -0.033 0.000 2.097 243 Y HA -0.298 4.174 4.550 -0.130 0.000 0.282 243 Y C 2.719 178.641 175.900 0.037 0.000 1.152 243 Y CA 1.967 60.068 58.100 0.002 0.000 1.136 243 Y CB -0.543 37.914 38.460 -0.006 0.000 0.975 243 Y HN 0.216 nan 8.280 nan 0.000 0.498 244 Q N -1.205 118.602 119.800 0.011 0.000 2.181 244 Q HA -0.196 4.066 4.340 -0.129 0.000 0.205 244 Q C 2.089 178.082 176.000 -0.011 0.000 0.980 244 Q CA 1.707 57.476 55.803 -0.056 0.000 0.862 244 Q CB -0.431 28.367 28.738 0.099 0.000 0.905 244 Q HN 0.576 nan 8.270 nan 0.000 0.429 245 F N 0.693 120.605 119.950 -0.063 0.000 2.259 245 F HA -0.067 4.382 4.527 -0.130 0.000 0.298 245 F C 1.536 177.322 175.800 -0.023 0.000 1.088 245 F CA 0.958 58.964 58.000 0.009 0.000 1.358 245 F CB 0.080 39.139 39.000 0.098 0.000 1.040 245 F HN -0.043 nan 8.300 nan 0.000 0.505 246 L N -0.897 120.255 121.223 -0.118 0.000 2.291 246 L HA -0.125 4.138 4.340 -0.129 0.000 0.214 246 L C 2.100 178.801 176.870 -0.283 0.000 1.120 246 L CA 1.226 55.932 54.840 -0.223 0.000 0.799 246 L CB -0.900 41.080 42.059 -0.132 0.000 0.925 246 L HN 0.091 nan 8.230 nan 0.000 0.446 247 T N -0.760 113.596 114.554 -0.330 0.000 2.809 247 T HA -0.076 4.197 4.350 -0.129 0.000 0.260 247 T C 1.008 175.585 174.700 -0.206 0.000 1.039 247 T CA 1.430 63.350 62.100 -0.301 0.000 1.141 247 T CB -0.013 68.626 68.868 -0.383 0.000 0.869 247 T HN 0.500 nan 8.240 nan 0.000 0.437 248 D N -0.697 119.588 120.400 -0.191 0.000 2.562 248 D HA 0.080 4.643 4.640 -0.129 0.000 0.246 248 D C -0.291 175.906 176.300 -0.171 0.000 1.347 248 D CA -0.196 53.718 54.000 -0.143 0.000 0.800 248 D CB 0.360 41.113 40.800 -0.077 0.000 1.111 248 D HN 0.019 nan 8.370 nan 0.000 0.508 249 K N 1.488 121.673 120.400 -0.358 0.000 3.035 249 K HA -0.241 4.002 4.320 -0.129 0.000 0.262 249 K C -0.072 176.522 176.600 -0.009 0.000 1.024 249 K CA 0.290 56.215 56.287 -0.603 0.000 0.748 249 K CB -2.829 29.439 32.500 -0.387 0.000 1.247 249 K HN 0.638 nan 8.250 nan 0.000 0.482 250 N N 1.100 119.902 118.700 0.170 0.000 2.447 250 N HA -0.032 4.630 4.740 -0.129 0.000 0.263 250 N C 1.378 177.117 175.510 0.382 0.000 1.226 250 N CA -0.411 52.774 53.050 0.226 0.000 0.906 250 N CB 0.436 39.021 38.487 0.163 0.000 1.060 250 N HN -0.020 nan 8.380 nan 0.000 0.468 251 I N 3.230 123.935 120.570 0.225 0.000 2.226 251 I HA -0.234 3.858 4.170 -0.129 0.000 0.245 251 I C 1.615 177.811 176.117 0.132 0.000 1.100 251 I CA 1.212 62.609 61.300 0.162 0.000 1.374 251 I CB -0.920 37.116 38.000 0.061 0.000 1.057 251 I HN 0.690 nan 8.210 nan 0.000 0.413 252 D N 0.626 121.091 120.400 0.109 0.000 2.144 252 D HA -0.121 4.442 4.640 -0.129 0.000 0.199 252 D C 2.317 178.667 176.300 0.082 0.000 0.984 252 D CA 1.225 55.273 54.000 0.081 0.000 0.834 252 D CB 0.050 40.889 40.800 0.064 0.000 0.955 252 D HN 0.223 nan 8.370 nan 0.000 0.465 253 S N -0.096 115.675 115.700 0.120 0.000 2.382 253 S HA -0.175 4.217 4.470 -0.129 0.000 0.228 253 S C 1.843 176.443 174.600 -0.000 0.000 1.027 253 S CA 0.517 58.773 58.200 0.094 0.000 0.991 253 S CB -0.360 62.947 63.200 0.179 0.000 0.823 253 S HN 0.341 nan 8.310 nan 0.000 0.469 254 Y N 2.140 122.332 120.300 -0.180 0.000 2.242 254 Y HA -0.020 4.453 4.550 -0.128 0.000 0.291 254 Y C 1.873 177.659 175.900 -0.190 0.000 1.137 254 Y CA 1.161 59.014 58.100 -0.411 0.000 1.181 254 Y CB -0.258 37.745 38.460 -0.762 0.000 0.989 254 Y HN 0.147 nan 8.280 nan 0.000 0.527 255 L N -0.287 120.974 121.223 0.063 0.000 2.093 255 L HA -0.226 4.037 4.340 -0.129 0.000 0.208 255 L C 2.048 178.921 176.870 0.005 0.000 1.085 255 L CA 1.105 55.978 54.840 0.054 0.000 0.755 255 L CB -0.649 41.450 42.059 0.066 0.000 0.904 255 L HN 0.250 nan 8.230 nan 0.000 0.435 256 N N 0.597 119.295 118.700 -0.002 0.000 2.120 256 N HA -0.145 4.518 4.740 -0.129 0.000 0.188 256 N C 1.915 177.428 175.510 0.005 0.000 1.024 256 N CA 1.548 54.602 53.050 0.006 0.000 0.852 256 N CB -0.233 38.263 38.487 0.014 0.000 1.003 256 N HN 0.303 nan 8.380 nan 0.000 0.424 257 A N 0.966 123.744 122.820 -0.069 0.000 1.877 257 A HA -0.083 4.159 4.320 -0.129 0.000 0.216 257 A C 2.562 180.210 177.584 0.106 0.000 1.186 257 A CA 1.357 53.374 52.037 -0.032 0.000 0.620 257 A CB -0.856 17.916 19.000 -0.379 0.000 0.822 257 A HN 0.094 nan 8.150 nan 0.000 0.443 258 V N 1.043 120.922 119.914 -0.058 0.000 2.287 258 V HA -0.288 3.755 4.120 -0.129 0.000 0.248 258 V C 2.510 178.636 176.094 0.054 0.000 1.053 258 V CA 2.412 64.709 62.300 -0.006 0.000 1.027 258 V CB -1.128 30.689 31.823 -0.011 0.000 0.646 258 V HN 0.765 nan 8.190 nan 0.000 0.447 259 N N 0.424 119.151 118.700 0.045 0.000 2.104 259 N HA -0.166 4.497 4.740 -0.129 0.000 0.190 259 N C 1.628 177.163 175.510 0.040 0.000 1.024 259 N CA 1.828 54.904 53.050 0.043 0.000 0.853 259 N CB -0.338 38.167 38.487 0.029 0.000 1.008 259 N HN 0.497 nan 8.380 nan 0.000 0.424 260 I N 0.160 120.769 120.570 0.064 0.000 2.286 260 I HA -0.244 3.848 4.170 -0.129 0.000 0.248 260 I C 2.000 178.163 176.117 0.076 0.000 1.115 260 I CA 0.825 62.152 61.300 0.045 0.000 1.392 260 I CB -0.204 37.889 38.000 0.155 0.000 1.065 260 I HN 0.217 nan 8.210 nan 0.000 0.418 261 I N 0.679 121.325 120.570 0.127 0.000 2.226 261 I HA -0.335 3.758 4.170 -0.129 0.000 0.245 261 I C 2.276 178.517 176.117 0.207 0.000 1.100 261 I CA 1.599 62.972 61.300 0.122 0.000 1.374 261 I CB -0.469 37.508 38.000 -0.038 0.000 1.057 261 I HN 0.315 nan 8.210 nan 0.000 0.413 262 N N 1.089 119.864 118.700 0.124 0.000 2.166 262 N HA -0.168 4.494 4.740 -0.129 0.000 0.186 262 N C 1.788 177.324 175.510 0.043 0.000 1.019 262 N CA 1.167 54.276 53.050 0.099 0.000 0.856 262 N CB 0.005 38.533 38.487 0.070 0.000 0.993 262 N HN 0.137 nan 8.380 nan 0.000 0.426 263 I N 0.057 120.618 120.570 -0.015 0.000 2.208 263 I HA -0.246 3.847 4.170 -0.129 0.000 0.245 263 I C 1.396 177.457 176.117 -0.093 0.000 1.097 263 I CA 1.108 62.345 61.300 -0.105 0.000 1.363 263 I CB -1.118 36.746 38.000 -0.228 0.000 1.051 263 I HN 0.126 nan 8.210 nan 0.000 0.413 264 F N 1.195 121.164 119.950 0.031 0.000 2.250 264 F HA -0.216 4.237 4.527 -0.122 0.000 0.301 264 F C 2.531 178.311 175.800 -0.034 0.000 1.077 264 F CA 1.516 59.534 58.000 0.029 0.000 1.348 264 F CB -0.595 38.425 39.000 0.033 0.000 1.040 264 F HN 0.099 nan 8.300 nan 0.000 0.509 265 K N 0.576 121.008 120.400 0.053 0.000 2.137 265 K HA -0.029 4.214 4.320 -0.129 0.000 0.202 265 K C 2.045 178.574 176.600 -0.118 0.000 1.052 265 K CA 0.855 56.998 56.287 -0.239 0.000 0.961 265 K CB -0.156 31.976 32.500 -0.614 0.000 0.741 265 K HN 0.185 nan 8.250 nan 0.000 0.452 266 I N 2.053 122.588 120.570 -0.060 0.000 2.286 266 I HA -0.245 3.848 4.170 -0.129 0.000 0.248 266 I C 2.111 178.218 176.117 -0.017 0.000 1.115 266 I CA 1.241 62.519 61.300 -0.037 0.000 1.392 266 I CB -0.222 37.761 38.000 -0.028 0.000 1.065 266 I HN 0.329 nan 8.210 nan 0.000 0.418 267 I N -2.175 118.398 120.570 0.005 0.000 3.793 267 I HA 0.363 4.455 4.170 -0.129 0.000 0.315 267 I C 1.405 177.550 176.117 0.047 0.000 1.275 267 I CA 0.672 61.994 61.300 0.036 0.000 1.214 267 I CB 0.015 38.057 38.000 0.069 0.000 1.018 267 I HN 0.268 nan 8.210 nan 0.000 0.439 268 G N 1.758 110.569 108.800 0.017 0.000 2.175 268 G HA2 -0.231 3.651 3.960 -0.129 0.000 0.244 268 G HA3 -0.231 3.651 3.960 -0.129 0.000 0.244 268 G C 0.210 175.109 174.900 -0.002 0.000 0.982 268 G CA -0.191 44.907 45.100 -0.003 0.000 0.641 268 G HN 0.330 nan 8.290 nan 0.000 0.527 269 K N 1.018 121.447 120.400 0.048 0.000 2.243 269 K HA 0.237 4.479 4.320 -0.129 0.000 0.232 269 K C 1.332 177.917 176.600 -0.025 0.000 1.237 269 K CA 0.195 56.477 56.287 -0.009 0.000 1.161 269 K CB 1.011 33.544 32.500 0.056 0.000 1.505 269 K HN 0.504 nan 8.250 nan 0.000 0.271 270 E N 1.833 122.005 120.200 -0.046 0.000 2.077 270 E HA -0.185 4.088 4.350 -0.129 0.000 0.193 270 E C 0.812 177.388 176.600 -0.039 0.000 0.989 270 E CA 1.597 57.979 56.400 -0.031 0.000 0.800 270 E CB 0.225 29.899 29.700 -0.043 0.000 0.746 270 E HN 0.330 nan 8.360 nan 0.000 0.452 271 D N 0.031 120.377 120.400 -0.091 0.000 2.104 271 D HA -0.172 4.391 4.640 -0.129 0.000 0.194 271 D C 2.119 178.313 176.300 -0.176 0.000 0.994 271 D CA 1.454 55.383 54.000 -0.118 0.000 0.830 271 D CB -0.168 40.553 40.800 -0.131 0.000 0.959 271 D HN 0.321 nan 8.370 nan 0.000 0.452 272 I N 0.595 121.011 120.570 -0.258 0.000 2.252 272 I HA -0.243 3.849 4.170 -0.129 0.000 0.245 272 I C 2.578 178.448 176.117 -0.411 0.000 1.102 272 I CA 0.861 61.904 61.300 -0.428 0.000 1.385 272 I CB -0.410 37.145 38.000 -0.742 0.000 1.064 272 I HN 0.156 nan 8.210 nan 0.000 0.414 273 H N 1.987 120.852 119.070 -0.342 0.000 2.353 273 H HA -0.245 4.234 4.556 -0.130 0.000 0.298 273 H C 2.390 177.590 175.328 -0.214 0.000 1.103 273 H CA 2.089 57.994 56.048 -0.238 0.000 1.293 273 H CB -0.035 29.633 29.762 -0.156 0.000 1.372 273 H HN 0.240 nan 8.280 nan 0.000 0.501 274 R N 0.046 120.447 120.500 -0.164 0.000 2.081 274 R HA -0.115 4.147 4.340 -0.129 0.000 0.235 274 R C 2.764 178.955 176.300 -0.182 0.000 1.131 274 R CA 1.479 57.491 56.100 -0.147 0.000 0.960 274 R CB -0.329 29.938 30.300 -0.055 0.000 0.856 274 R HN 0.184 nan 8.270 nan 0.000 0.436 275 S N 0.152 115.730 115.700 -0.203 0.000 2.368 275 S HA -0.093 4.300 4.470 -0.129 0.000 0.225 275 S C 1.809 176.280 174.600 -0.215 0.000 1.030 275 S CA 1.012 59.100 58.200 -0.187 0.000 0.999 275 S CB -0.116 62.959 63.200 -0.209 0.000 0.844 275 S HN 0.268 nan 8.310 nan 0.000 0.459 276 L N 1.279 122.293 121.223 -0.348 0.000 2.141 276 L HA 0.073 4.335 4.340 -0.129 0.000 0.209 276 L C 2.413 179.111 176.870 -0.286 0.000 1.094 276 L CA 1.050 55.629 54.840 -0.436 0.000 0.763 276 L CB -1.130 40.489 42.059 -0.732 0.000 0.908 276 L HN 0.189 nan 8.230 nan 0.000 0.437 277 V N -0.581 119.160 119.914 -0.289 0.000 2.358 277 V HA -0.258 3.784 4.120 -0.129 0.000 0.246 277 V C 2.388 178.505 176.094 0.038 0.000 1.047 277 V CA 1.541 63.753 62.300 -0.146 0.000 1.035 277 V CB -0.380 31.342 31.823 -0.169 0.000 0.658 277 V HN 0.485 nan 8.190 nan 0.000 0.452 278 E N -0.560 119.685 120.200 0.074 0.000 2.106 278 E HA -0.209 4.063 4.350 -0.129 0.000 0.192 278 E C 2.309 178.961 176.600 0.087 0.000 0.984 278 E CA 0.931 57.455 56.400 0.207 0.000 0.806 278 E CB -0.108 29.681 29.700 0.148 0.000 0.750 278 E HN 0.548 nan 8.360 nan 0.000 0.458 279 E N 1.077 121.292 120.200 0.024 0.000 2.047 279 E HA -0.188 4.085 4.350 -0.129 0.000 0.191 279 E C 2.210 178.845 176.600 0.058 0.000 0.987 279 E CA 0.650 57.073 56.400 0.039 0.000 0.799 279 E CB -0.009 29.719 29.700 0.048 0.000 0.752 279 E HN 0.138 nan 8.360 nan 0.000 0.449 280 L N 1.083 122.350 121.223 0.073 0.000 2.046 280 L HA -0.132 4.130 4.340 -0.129 0.000 0.208 280 L C 2.305 179.182 176.870 0.012 0.000 1.077 280 L CA 2.015 56.894 54.840 0.064 0.000 0.747 280 L CB -0.885 41.205 42.059 0.050 0.000 0.896 280 L HN 0.050 nan 8.230 nan 0.000 0.432 281 T N -0.225 114.290 114.554 -0.063 0.000 2.684 281 T HA -0.207 4.066 4.350 -0.129 0.000 0.267 281 T C 1.844 176.447 174.700 -0.161 0.000 1.036 281 T CA 2.002 63.972 62.100 -0.217 0.000 1.148 281 T CB -0.155 68.312 68.868 -0.668 0.000 0.863 281 T HN 0.381 nan 8.240 nan 0.000 0.436 282 K N 0.531 120.873 120.400 -0.097 0.000 2.025 282 K HA 0.031 4.274 4.320 -0.129 0.000 0.207 282 K C 2.244 178.829 176.600 -0.024 0.000 1.049 282 K CA 0.894 57.153 56.287 -0.047 0.000 0.933 282 K CB -0.219 32.279 32.500 -0.002 0.000 0.714 282 K HN 0.178 nan 8.250 nan 0.000 0.438 283 I N 1.606 122.179 120.570 0.005 0.000 2.163 283 I HA -0.272 3.820 4.170 -0.129 0.000 0.243 283 I C 2.147 178.280 176.117 0.027 0.000 1.085 283 I CA 1.516 62.831 61.300 0.024 0.000 1.347 283 I CB -0.988 37.048 38.000 0.059 0.000 1.044 283 I HN 0.096 nan 8.210 nan 0.000 0.408 284 S N 0.978 116.718 115.700 0.067 0.000 2.348 284 S HA -0.145 4.247 4.470 -0.129 0.000 0.221 284 S C 2.258 176.837 174.600 -0.036 0.000 1.033 284 S CA 1.365 59.619 58.200 0.090 0.000 1.010 284 S CB -0.445 62.865 63.200 0.185 0.000 0.891 284 S HN 0.554 nan 8.310 nan 0.000 0.442 285 A N 1.827 124.623 122.820 -0.040 0.000 1.873 285 A HA -0.234 4.009 4.320 -0.129 0.000 0.218 285 A C 2.039 179.573 177.584 -0.083 0.000 1.193 285 A CA 2.143 54.147 52.037 -0.056 0.000 0.629 285 A CB -0.684 18.280 19.000 -0.060 0.000 0.826 285 A HN 0.486 nan 8.150 nan 0.000 0.447 286 K N -0.791 119.560 120.400 -0.082 0.000 2.152 286 K HA -0.160 4.082 4.320 -0.129 0.000 0.206 286 K C 1.330 177.833 176.600 -0.161 0.000 1.048 286 K CA 1.547 57.778 56.287 -0.093 0.000 0.933 286 K CB -0.035 32.425 32.500 -0.067 0.000 0.721 286 K HN 0.416 nan 8.250 nan 0.000 0.447 287 E N 0.350 120.398 120.200 -0.252 0.000 2.479 287 E HA -0.018 4.254 4.350 -0.129 0.000 0.193 287 E C -0.242 175.909 176.600 -0.748 0.000 1.049 287 E CA 0.221 56.322 56.400 -0.499 0.000 0.870 287 E CB 0.650 29.994 29.700 -0.593 0.000 0.944 287 E HN 0.160 nan 8.360 nan 0.000 0.492 288 K N -0.453 119.709 120.400 -0.397 0.000 3.299 288 K HA -0.143 4.100 4.320 -0.129 0.000 0.284 288 K C -0.566 176.117 176.600 0.138 0.000 1.235 288 K CA 0.562 56.755 56.287 -0.158 0.000 0.833 288 K CB -2.434 30.021 32.500 -0.075 0.000 1.330 288 K HN 0.170 nan 8.250 nan 0.000 0.510 289 F N -0.048 119.912 119.950 0.017 0.000 2.532 289 F HA 0.296 4.746 4.527 -0.128 0.000 0.321 289 F C 0.991 176.778 175.800 -0.021 0.000 1.089 289 F CA -1.426 56.566 58.000 -0.013 0.000 0.926 289 F CB 1.934 40.918 39.000 -0.027 0.000 1.168 289 F HN -0.306 nan 8.300 nan 0.000 0.459 290 T N 4.251 118.901 114.554 0.159 0.000 2.728 290 T HA 0.228 4.500 4.350 -0.129 0.000 0.296 290 T C -2.091 172.651 174.700 0.070 0.000 0.940 290 T CA -1.116 61.032 62.100 0.079 0.000 1.013 290 T CB 0.611 69.504 68.868 0.042 0.000 0.912 290 T HN 0.274 nan 8.240 nan 0.000 0.484 291 P HA 0.288 nan 4.420 nan 0.000 0.272 291 P C -2.771 174.601 177.300 0.120 0.000 1.240 291 P CA -1.605 61.600 63.100 0.176 0.000 0.791 291 P CB -0.333 31.475 31.700 0.180 0.000 0.978 292 P HA -0.076 nan 4.420 nan 0.000 0.266 292 P C 1.196 178.551 177.300 0.092 0.000 1.193 292 P CA 0.170 63.336 63.100 0.110 0.000 0.770 292 P CB 0.235 32.016 31.700 0.136 0.000 0.836 293 K N 4.807 125.244 120.400 0.063 0.000 2.160 293 K HA -0.248 3.995 4.320 -0.129 0.000 0.206 293 K C 1.492 178.121 176.600 0.049 0.000 1.047 293 K CA 1.890 58.204 56.287 0.044 0.000 0.930 293 K CB -0.909 31.605 32.500 0.023 0.000 0.720 293 K HN 0.584 nan 8.250 nan 0.000 0.450 294 E N 1.633 121.882 120.200 0.082 0.000 2.021 294 E HA -0.233 4.040 4.350 -0.129 0.000 0.200 294 E C 2.092 178.825 176.600 0.222 0.000 1.015 294 E CA 2.794 59.274 56.400 0.132 0.000 0.824 294 E CB -0.154 29.667 29.700 0.201 0.000 0.762 294 E HN 0.204 nan 8.360 nan 0.000 0.454 295 V N 0.188 120.260 119.914 0.262 0.000 2.343 295 V HA -0.202 3.841 4.120 -0.129 0.000 0.247 295 V C 2.547 178.795 176.094 0.257 0.000 1.051 295 V CA 2.535 65.020 62.300 0.308 0.000 1.036 295 V CB -1.780 30.147 31.823 0.173 0.000 0.654 295 V HN 0.451 nan 8.190 nan 0.000 0.451 296 T N -1.755 112.893 114.554 0.156 0.000 2.946 296 T HA -0.209 4.064 4.350 -0.129 0.000 0.271 296 T C 1.680 176.470 174.700 0.150 0.000 1.104 296 T CA 2.074 64.260 62.100 0.144 0.000 1.114 296 T CB -0.516 68.399 68.868 0.078 0.000 0.867 296 T HN 0.499 nan 8.240 nan 0.000 0.513 297 M N 0.876 120.511 119.600 0.057 0.000 2.081 297 M HA 0.114 4.517 4.480 -0.129 0.000 0.261 297 M C 1.809 178.081 176.300 -0.047 0.000 1.075 297 M CA 1.439 56.692 55.300 -0.078 0.000 1.133 297 M CB -0.538 31.886 32.600 -0.293 0.000 1.330 297 M HN 0.242 nan 8.290 nan 0.000 0.414 298 Y N -1.475 118.896 120.300 0.118 0.000 2.274 298 Y HA -0.260 4.212 4.550 -0.129 0.000 0.290 298 Y C 2.319 178.273 175.900 0.089 0.000 1.145 298 Y CA 1.941 60.108 58.100 0.112 0.000 1.203 298 Y CB -1.112 37.453 38.460 0.174 0.000 0.984 298 Y HN 0.399 nan 8.280 nan 0.000 0.533 299 Y N 1.582 121.983 120.300 0.169 0.000 2.097 299 Y HA -0.232 4.241 4.550 -0.129 0.000 0.282 299 Y C 1.416 177.350 175.900 0.057 0.000 1.152 299 Y CA 1.608 59.761 58.100 0.088 0.000 1.136 299 Y CB -0.352 38.148 38.460 0.066 0.000 0.975 299 Y HN 0.074 nan 8.280 nan 0.000 0.498 300 E N 1.786 122.021 120.200 0.057 0.000 2.902 300 E HA -0.046 4.227 4.350 -0.129 0.000 0.231 300 E C -0.659 175.893 176.600 -0.080 0.000 1.422 300 E CA -0.054 56.326 56.400 -0.034 0.000 1.418 300 E CB -0.556 29.184 29.700 0.066 0.000 1.323 300 E HN 0.435 nan 8.360 nan 0.000 0.428 301 N N 0.000 118.617 118.700 -0.138 0.000 1.763 301 N HA 0.000 4.663 4.740 -0.129 0.000 0.220 301 N CA 0.000 53.001 53.050 -0.081 0.000 0.885 301 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 301 N HN 0.000 nan 8.380 nan 0.000 0.667