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 1z40_1_E DATA FIRST_RESID 108 DATA SEQUENCE NPWTEYMAKY DIEEVHGSGI RVDLGEDAEV AGTQYRLPSG KcPVFGKGII DATA SEQUENCE IENSNTTFLT PVATXXXXXK DGGFAFPPTE PLMSPMTLDE MRHFYKDNKY DATA SEQUENCE VKNLDELTLc SRHAGNMIPD NDKNSNYKYP AVYDDKDKKc HILYIAAQEN DATA SEQUENCE NXXXXXXXXX XXXXXMFCFR PAKDISFQNY TYLSKNVVDN WEKVcPRKNL DATA SEQUENCE QNAKFGLWVD GNcEDIPHVN EFPAIDLFEc NKLVFELSAS DQPKQYEQHL DATA SEQUENCE TDYEKIKEGF KNKNASMIKS AFLPXXXXXX DRYKSHGKGY NWGNYNTETQ DATA SEQUENCE KcEIFNVKPT cLINNSSYIA TTALSHPIEV E 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 108 N HA 0.000 nan 4.740 nan 0.000 0.220 108 N C 0.000 175.298 175.510 -0.353 0.000 1.280 108 N CA 0.000 52.821 53.050 -0.382 0.000 0.885 108 N CB 0.000 38.309 38.487 -0.297 0.000 1.341 109 P HA 0.158 nan 4.420 nan 0.000 0.237 109 P C 0.631 177.648 177.300 -0.472 0.000 1.178 109 P CA 0.656 63.498 63.100 -0.430 0.000 0.766 109 P CB 0.081 31.485 31.700 -0.493 0.000 0.876 110 W N -0.537 120.503 121.300 -0.435 0.000 3.197 110 W HA 0.073 4.733 4.660 0.000 0.000 0.274 110 W C 1.942 178.433 176.519 -0.046 0.000 1.297 110 W CA 0.455 57.668 57.345 -0.220 0.000 1.662 110 W CB -0.794 28.505 29.460 -0.267 0.000 1.106 110 W HN -0.178 nan 8.180 nan 0.000 0.663 111 T N 1.000 115.601 114.554 0.079 0.000 2.635 111 T HA -0.279 4.071 4.350 0.000 0.000 0.267 111 T C 1.283 176.054 174.700 0.118 0.000 1.040 111 T CA 2.181 64.335 62.100 0.090 0.000 1.156 111 T CB -0.247 68.638 68.868 0.029 0.000 0.863 111 T HN 0.128 nan 8.240 nan 0.000 0.430 112 E N 0.135 120.387 120.200 0.086 0.000 2.047 112 E HA -0.071 4.279 4.350 0.000 0.000 0.191 112 E C 1.867 178.537 176.600 0.117 0.000 0.987 112 E CA 0.892 57.336 56.400 0.073 0.000 0.799 112 E CB -0.516 29.205 29.700 0.036 0.000 0.752 112 E HN 0.612 nan 8.360 nan 0.000 0.449 113 Y N 0.538 120.893 120.300 0.093 0.000 2.128 113 Y HA -0.232 4.318 4.550 -0.000 0.000 0.284 113 Y C 1.834 177.903 175.900 0.281 0.000 1.154 113 Y CA 1.509 59.722 58.100 0.189 0.000 1.149 113 Y CB 0.093 38.707 38.460 0.256 0.000 0.976 113 Y HN 0.009 nan 8.280 nan 0.000 0.505 114 M N -0.437 119.447 119.600 0.473 0.000 2.595 114 M HA 0.087 4.567 4.480 0.000 0.000 0.248 114 M C 2.294 178.736 176.300 0.236 0.000 1.119 114 M CA 0.869 56.456 55.300 0.479 0.000 1.079 114 M CB -1.472 31.399 32.600 0.452 0.000 1.472 114 M HN 0.444 nan 8.290 nan 0.000 0.501 115 A N 2.099 124.985 122.820 0.110 0.000 1.927 115 A HA -0.238 4.082 4.320 0.000 0.000 0.220 115 A C 2.164 179.739 177.584 -0.016 0.000 1.185 115 A CA 2.308 54.373 52.037 0.047 0.000 0.639 115 A CB -0.731 18.284 19.000 0.024 0.000 0.820 115 A HN 0.669 nan 8.150 nan 0.000 0.451 116 K N -1.687 118.607 120.400 -0.176 0.000 2.442 116 K HA -0.094 4.226 4.320 0.000 0.000 0.198 116 K C 1.010 177.423 176.600 -0.312 0.000 1.042 116 K CA 1.482 57.597 56.287 -0.286 0.000 0.958 116 K CB -0.428 31.818 32.500 -0.424 0.000 0.766 116 K HN 0.608 nan 8.250 nan 0.000 0.474 117 Y N 0.812 121.226 120.300 0.191 0.000 2.457 117 Y HA 0.101 4.651 4.550 -0.000 0.000 0.263 117 Y C 0.416 176.528 175.900 0.353 0.000 1.164 117 Y CA -0.664 57.603 58.100 0.279 0.000 1.274 117 Y CB 0.398 38.972 38.460 0.191 0.000 1.097 117 Y HN 0.077 nan 8.280 nan 0.000 0.523 118 D N 1.290 121.871 120.400 0.302 0.000 2.517 118 D HA 0.097 4.737 4.640 0.000 0.000 0.220 118 D C 1.017 177.485 176.300 0.281 0.000 1.158 118 D CA 0.238 54.407 54.000 0.281 0.000 0.992 118 D CB -0.167 40.730 40.800 0.161 0.000 1.058 118 D HN 0.333 nan 8.370 nan 0.000 0.516 119 I N 1.456 122.257 120.570 0.386 0.000 2.361 119 I HA -0.215 3.955 4.170 0.000 0.000 0.251 119 I C 2.199 178.431 176.117 0.192 0.000 1.133 119 I CA 0.757 62.182 61.300 0.208 0.000 1.413 119 I CB 0.103 38.091 38.000 -0.019 0.000 1.073 119 I HN 0.367 nan 8.210 nan 0.000 0.424 120 E N 0.368 120.696 120.200 0.212 0.000 2.085 120 E HA -0.243 4.107 4.350 0.000 0.000 0.194 120 E C 2.095 178.771 176.600 0.126 0.000 0.994 120 E CA 1.106 57.602 56.400 0.160 0.000 0.801 120 E CB 0.079 29.873 29.700 0.157 0.000 0.743 120 E HN 0.379 nan 8.360 nan 0.000 0.453 121 E N -0.214 120.062 120.200 0.125 0.000 2.051 121 E HA -0.116 4.234 4.350 0.000 0.000 0.189 121 E C 2.292 178.946 176.600 0.089 0.000 0.979 121 E CA 1.287 57.742 56.400 0.090 0.000 0.803 121 E CB 0.059 29.808 29.700 0.083 0.000 0.761 121 E HN 0.284 nan 8.360 nan 0.000 0.451 122 V N -1.873 118.110 119.914 0.115 0.000 2.992 122 V HA 0.032 4.152 4.120 0.000 0.000 0.250 122 V C 2.135 178.321 176.094 0.152 0.000 1.090 122 V CA 1.331 63.699 62.300 0.113 0.000 1.101 122 V CB -0.106 31.779 31.823 0.103 0.000 0.743 122 V HN 0.220 nan 8.190 nan 0.000 0.468 123 H N 0.984 120.086 119.070 0.053 0.000 2.368 123 H HA 0.266 4.822 4.556 -0.000 0.000 0.311 123 H C 1.886 177.237 175.328 0.039 0.000 1.042 123 H CA 1.079 57.150 56.048 0.038 0.000 1.377 123 H CB 1.047 30.820 29.762 0.019 0.000 1.473 123 H HN 0.540 nan 8.280 nan 0.000 0.593 124 G N 1.201 110.035 108.800 0.057 0.000 2.148 124 G HA2 -0.259 3.701 3.960 0.000 0.000 0.254 124 G HA3 -0.259 3.701 3.960 0.000 0.000 0.254 124 G C 0.172 175.066 174.900 -0.010 0.000 0.981 124 G CA 0.992 46.107 45.100 0.025 0.000 0.670 124 G HN 0.669 nan 8.290 nan 0.000 0.528 125 S N -2.046 113.600 115.700 -0.090 0.000 2.752 125 S HA 0.771 5.241 4.470 0.000 0.000 0.284 125 S C 0.720 175.340 174.600 0.034 0.000 1.189 125 S CA 0.600 58.751 58.200 -0.082 0.000 0.835 125 S CB 0.827 63.909 63.200 -0.195 0.000 1.192 125 S HN 1.649 nan 8.310 nan 0.000 0.506 126 G N 0.538 109.338 108.800 -0.001 0.000 2.614 126 G HA2 0.401 4.361 3.960 0.000 0.000 0.239 126 G HA3 0.401 4.361 3.960 0.000 0.000 0.239 126 G C 0.408 175.366 174.900 0.097 0.000 1.240 126 G CA -0.047 45.055 45.100 0.003 0.000 0.842 126 G HN 0.621 nan 8.290 nan 0.000 0.584 127 I N -0.116 120.425 120.570 -0.047 0.000 3.345 127 I HA 0.120 4.290 4.170 0.000 0.000 0.258 127 I C 2.685 178.663 176.117 -0.232 0.000 1.134 127 I CA -0.280 60.963 61.300 -0.095 0.000 1.457 127 I CB -0.202 37.679 38.000 -0.198 0.000 1.425 127 I HN 0.556 nan 8.210 nan 0.000 0.461 128 R N 1.342 121.514 120.500 -0.546 0.000 2.080 128 R HA -0.080 4.260 4.340 0.000 0.000 0.236 128 R C 0.079 176.149 176.300 -0.383 0.000 1.137 128 R CA 1.361 56.946 56.100 -0.857 0.000 0.943 128 R CB 0.121 29.957 30.300 -0.773 0.000 0.846 128 R HN 0.150 nan 8.270 nan 0.000 0.431 129 V N 1.855 121.612 119.914 -0.261 0.000 2.443 129 V HA 0.137 4.257 4.120 0.000 0.000 0.293 129 V C -1.222 174.811 176.094 -0.101 0.000 1.021 129 V CA -0.910 61.291 62.300 -0.166 0.000 0.848 129 V CB 1.541 33.280 31.823 -0.139 0.000 0.998 129 V HN 0.167 nan 8.190 nan 0.000 0.424 130 D N 5.542 125.908 120.400 -0.057 0.000 2.454 130 D HA 0.452 5.092 4.640 0.000 0.000 0.225 130 D C -0.418 175.890 176.300 0.013 0.000 1.081 130 D CA -0.100 53.903 54.000 0.006 0.000 0.864 130 D CB 1.071 41.925 40.800 0.090 0.000 1.040 130 D HN 0.464 nan 8.370 nan 0.000 0.517 131 L N 3.566 124.781 121.223 -0.013 0.000 2.725 131 L HA 0.393 4.733 4.340 0.000 0.000 0.270 131 L C 1.489 178.346 176.870 -0.021 0.000 1.422 131 L CA -0.553 54.286 54.840 -0.002 0.000 0.770 131 L CB 1.608 43.674 42.059 0.013 0.000 1.081 131 L HN 0.480 nan 8.230 nan 0.000 0.527 132 G N -0.454 108.321 108.800 -0.042 0.000 2.880 132 G HA2 0.106 4.066 3.960 0.000 0.000 0.209 132 G HA3 0.106 4.066 3.960 0.000 0.000 0.209 132 G C 0.436 175.318 174.900 -0.030 0.000 1.157 132 G CA 0.228 45.289 45.100 -0.065 0.000 0.779 132 G HN 0.389 nan 8.290 nan 0.000 0.539 133 E N -0.294 119.895 120.200 -0.019 0.000 2.378 133 E HA 0.395 4.745 4.350 0.000 0.000 0.265 133 E C -1.432 175.180 176.600 0.019 0.000 0.932 133 E CA -0.826 55.573 56.400 -0.001 0.000 0.795 133 E CB 1.826 31.512 29.700 -0.023 0.000 1.296 133 E HN 0.013 nan 8.360 nan 0.000 0.438 134 D N 0.102 120.524 120.400 0.036 0.000 2.575 134 D HA 0.605 5.245 4.640 0.000 0.000 0.236 134 D C -1.299 175.046 176.300 0.074 0.000 1.075 134 D CA -0.487 53.554 54.000 0.068 0.000 0.860 134 D CB 2.105 42.942 40.800 0.061 0.000 1.475 134 D HN 0.426 nan 8.370 nan 0.000 0.474 135 A N 1.362 124.266 122.820 0.141 0.000 2.488 135 A HA 0.379 4.699 4.320 0.000 0.000 0.298 135 A C -0.565 177.151 177.584 0.220 0.000 1.044 135 A CA -0.734 51.401 52.037 0.164 0.000 0.693 135 A CB 1.883 20.983 19.000 0.167 0.000 1.272 135 A HN 0.516 nan 8.150 nan 0.000 0.402 136 E N 1.307 121.592 120.200 0.141 0.000 2.338 136 E HA 0.495 4.845 4.350 0.000 0.000 0.272 136 E C -1.236 175.461 176.600 0.162 0.000 1.029 136 E CA -0.162 56.306 56.400 0.113 0.000 0.872 136 E CB 0.892 30.627 29.700 0.058 0.000 1.015 136 E HN 0.397 nan 8.360 nan 0.000 0.417 137 V N 3.451 123.489 119.914 0.207 0.000 2.525 137 V HA 0.380 4.500 4.120 0.000 0.000 0.299 137 V C 0.055 176.242 176.094 0.155 0.000 1.034 137 V CA -0.153 62.230 62.300 0.140 0.000 0.863 137 V CB 1.177 32.990 31.823 -0.017 0.000 0.999 137 V HN 0.947 nan 8.190 nan 0.000 0.423 138 A N 3.945 126.816 122.820 0.084 0.000 2.640 138 A HA 0.059 4.379 4.320 0.000 0.000 0.300 138 A C 1.755 179.375 177.584 0.062 0.000 1.499 138 A CA 1.537 53.614 52.037 0.067 0.000 0.759 138 A CB -1.453 17.584 19.000 0.062 0.000 1.048 138 A HN 2.705 nan 8.150 nan 0.000 0.450 139 G N -2.960 105.866 108.800 0.043 0.000 2.195 139 G HA2 -0.022 3.938 3.960 0.000 0.000 0.246 139 G HA3 -0.022 3.938 3.960 0.000 0.000 0.246 139 G C 0.356 175.240 174.900 -0.026 0.000 0.984 139 G CA 0.729 45.836 45.100 0.011 0.000 0.633 139 G HN 1.855 nan 8.290 nan 0.000 0.525 140 T N 2.166 116.689 114.554 -0.052 0.000 2.823 140 T HA 0.583 4.933 4.350 0.000 0.000 0.279 140 T C -0.335 174.139 174.700 -0.376 0.000 0.998 140 T CA -0.514 61.441 62.100 -0.241 0.000 0.994 140 T CB 1.843 70.500 68.868 -0.353 0.000 0.960 140 T HN 0.173 nan 8.240 nan 0.000 0.448 141 Q N 2.680 122.285 119.800 -0.326 0.000 2.294 141 Q HA 0.295 4.635 4.340 0.000 0.000 0.257 141 Q C -1.016 174.778 176.000 -0.343 0.000 0.955 141 Q CA 0.087 55.764 55.803 -0.210 0.000 0.936 141 Q CB 0.808 29.505 28.738 -0.069 0.000 1.188 141 Q HN 0.642 nan 8.270 nan 0.000 0.420 142 Y N 0.666 121.042 120.300 0.127 0.000 2.457 142 Y HA 0.395 4.945 4.550 0.000 0.000 0.333 142 Y C 0.774 176.785 175.900 0.185 0.000 1.119 142 Y CA -0.853 57.346 58.100 0.164 0.000 1.143 142 Y CB 1.380 39.935 38.460 0.158 0.000 1.230 142 Y HN 0.293 nan 8.280 nan 0.000 0.469 143 R N 2.972 123.660 120.500 0.314 0.000 2.490 143 R HA 0.697 5.037 4.340 0.000 0.000 0.278 143 R C -1.109 175.283 176.300 0.153 0.000 1.069 143 R CA -0.678 55.532 56.100 0.184 0.000 1.080 143 R CB 0.755 31.139 30.300 0.140 0.000 1.030 143 R HN 0.713 nan 8.270 nan 0.000 0.491 144 L N -1.403 119.833 121.223 0.022 0.000 2.582 144 L HA 0.633 4.973 4.340 0.000 0.000 0.257 144 L C -2.982 173.845 176.870 -0.071 0.000 0.974 144 L CA -2.896 51.888 54.840 -0.094 0.000 0.851 144 L CB 2.366 44.166 42.059 -0.432 0.000 1.424 144 L HN 0.310 nan 8.230 nan 0.000 0.412 145 P HA 0.182 nan 4.420 nan 0.000 0.269 145 P C -0.060 177.203 177.300 -0.061 0.000 1.209 145 P CA -0.010 63.092 63.100 0.003 0.000 0.776 145 P CB 1.038 32.803 31.700 0.108 0.000 0.876 146 S N -0.294 115.367 115.700 -0.065 0.000 2.874 146 S HA 0.239 4.709 4.470 0.000 0.000 0.257 146 S C 0.739 175.247 174.600 -0.154 0.000 0.975 146 S CA -0.312 57.831 58.200 -0.096 0.000 1.326 146 S CB -0.650 62.504 63.200 -0.077 0.000 1.215 146 S HN 0.530 nan 8.310 nan 0.000 0.679 147 G N 1.530 110.192 108.800 -0.229 0.000 2.491 147 G HA2 0.359 4.319 3.960 0.000 0.000 0.242 147 G HA3 0.359 4.319 3.960 0.000 0.000 0.242 147 G C 0.323 175.046 174.900 -0.295 0.000 1.266 147 G CA -0.488 44.243 45.100 -0.615 0.000 0.844 147 G HN 0.369 nan 8.290 nan 0.000 0.571 148 K N 0.021 120.276 120.400 -0.240 0.000 2.400 148 K HA 0.079 4.399 4.320 0.000 0.000 0.194 148 K C 0.371 177.052 176.600 0.135 0.000 1.033 148 K CA 0.134 56.420 56.287 -0.002 0.000 1.021 148 K CB 0.184 32.695 32.500 0.018 0.000 0.808 148 K HN 0.424 nan 8.250 nan 0.000 0.505 149 c N 1.662 120.472 118.600 0.350 0.000 2.397 149 c HA 0.411 4.981 4.570 0.000 0.000 0.343 149 c C -2.368 171.738 174.090 0.027 0.000 1.188 149 c CA -2.067 54.395 56.329 0.221 0.000 1.992 149 c CB 1.190 43.825 42.510 0.208 0.000 2.358 149 c HN 0.157 nan 8.230 nan 0.000 0.518 150 P HA 0.197 nan 4.420 nan 0.000 0.271 150 P C -0.979 175.997 177.300 -0.541 0.000 1.218 150 P CA 0.004 62.758 63.100 -0.577 0.000 0.780 150 P CB 0.306 31.270 31.700 -1.227 0.000 0.901 151 V N 4.209 123.891 119.914 -0.388 0.000 2.294 151 V HA 0.257 4.377 4.120 0.000 0.000 0.272 151 V C -0.051 175.883 176.094 -0.267 0.000 1.027 151 V CA -0.345 61.823 62.300 -0.220 0.000 0.823 151 V CB -0.718 31.097 31.823 -0.015 0.000 1.030 151 V HN 0.363 nan 8.190 nan 0.000 0.457 152 F N 3.072 122.995 119.950 -0.046 0.000 2.456 152 F HA 0.546 5.073 4.527 -0.000 0.000 0.358 152 F C 1.506 177.222 175.800 -0.140 0.000 1.095 152 F CA 1.108 59.083 58.000 -0.042 0.000 1.216 152 F CB 1.035 40.057 39.000 0.036 0.000 1.125 152 F HN 0.715 nan 8.300 nan 0.000 0.549 153 G N 2.102 110.928 108.800 0.044 0.000 2.176 153 G HA2 -0.309 3.651 3.960 0.000 0.000 0.253 153 G HA3 -0.309 3.651 3.960 0.000 0.000 0.253 153 G C 0.252 175.107 174.900 -0.075 0.000 0.979 153 G CA -0.064 45.009 45.100 -0.044 0.000 0.641 153 G HN 0.646 nan 8.290 nan 0.000 0.530 154 K N 0.711 121.010 120.400 -0.168 0.000 2.276 154 K HA 0.571 4.891 4.320 0.000 0.000 0.283 154 K C 0.723 177.161 176.600 -0.270 0.000 1.044 154 K CA 0.360 56.453 56.287 -0.324 0.000 0.944 154 K CB 0.435 32.735 32.500 -0.335 0.000 1.012 154 K HN 0.529 nan 8.250 nan 0.000 0.472 155 G N 3.098 111.541 108.800 -0.595 0.000 2.827 155 G HA2 0.547 4.507 3.960 0.000 0.000 0.296 155 G HA3 0.547 4.507 3.960 0.000 0.000 0.296 155 G C -1.457 172.636 174.900 -1.345 0.000 1.362 155 G CA -0.906 43.328 45.100 -1.444 0.000 0.809 155 G HN 0.561 nan 8.290 nan 0.000 0.522 156 I N 0.379 119.691 120.570 -2.097 0.000 2.465 156 I HA 0.410 4.580 4.170 0.000 0.000 0.291 156 I C -0.612 175.175 176.117 -0.550 0.000 1.014 156 I CA -0.565 60.069 61.300 -1.110 0.000 1.093 156 I CB 2.305 39.511 38.000 -1.323 0.000 1.267 156 I HN 0.192 nan 8.210 nan 0.000 0.431 157 I N 6.725 127.220 120.570 -0.126 0.000 2.315 157 I HA 0.344 4.514 4.170 0.000 0.000 0.291 157 I C -0.239 175.884 176.117 0.009 0.000 1.006 157 I CA -0.401 60.920 61.300 0.036 0.000 1.265 157 I CB 0.969 39.005 38.000 0.060 0.000 1.387 157 I HN 0.347 nan 8.210 nan 0.000 0.475 158 I N 6.571 127.149 120.570 0.014 0.000 2.325 158 I HA 0.181 4.351 4.170 0.000 0.000 0.291 158 I C 0.214 176.366 176.117 0.058 0.000 1.019 158 I CA -0.454 60.852 61.300 0.011 0.000 1.302 158 I CB 0.583 38.531 38.000 -0.086 0.000 1.401 158 I HN 0.555 nan 8.210 nan 0.000 0.485 159 E N 5.760 126.004 120.200 0.073 0.000 2.354 159 E HA 0.162 4.512 4.350 0.000 0.000 0.269 159 E C -0.074 176.573 176.600 0.079 0.000 1.036 159 E CA -0.318 56.121 56.400 0.065 0.000 0.876 159 E CB 0.325 30.056 29.700 0.052 0.000 1.009 159 E HN 0.484 nan 8.360 nan 0.000 0.416 160 N N 1.233 119.971 118.700 0.064 0.000 2.725 160 N HA -0.207 4.533 4.740 0.000 0.000 0.251 160 N C -1.223 174.340 175.510 0.087 0.000 1.031 160 N CA 0.850 53.940 53.050 0.067 0.000 0.720 160 N CB -0.616 37.911 38.487 0.067 0.000 0.930 160 N HN 0.371 nan 8.380 nan 0.000 0.543 161 S N -0.656 115.097 115.700 0.088 0.000 2.570 161 S HA 0.437 4.907 4.470 0.000 0.000 0.270 161 S C -0.049 174.608 174.600 0.094 0.000 1.149 161 S CA -0.708 57.557 58.200 0.109 0.000 0.837 161 S CB 1.406 64.698 63.200 0.153 0.000 1.124 161 S HN 0.208 nan 8.310 nan 0.000 0.465 162 N N 1.063 119.821 118.700 0.098 0.000 2.184 162 N HA 0.148 4.888 4.740 0.000 0.000 0.206 162 N C -0.454 175.118 175.510 0.104 0.000 1.151 162 N CA 0.196 53.297 53.050 0.085 0.000 0.878 162 N CB 0.729 39.256 38.487 0.066 0.000 1.014 162 N HN 0.577 nan 8.380 nan 0.000 0.512 163 T N 1.753 116.387 114.554 0.134 0.000 2.834 163 T HA 0.119 4.469 4.350 0.000 0.000 0.298 163 T C 0.819 175.624 174.700 0.174 0.000 0.966 163 T CA -0.034 62.161 62.100 0.157 0.000 1.141 163 T CB 0.762 69.760 68.868 0.216 0.000 0.905 163 T HN 0.187 nan 8.240 nan 0.000 0.535 164 T N 0.846 115.496 114.554 0.160 0.000 2.897 164 T HA 0.308 4.658 4.350 0.000 0.000 0.294 164 T C 1.187 175.997 174.700 0.183 0.000 1.004 164 T CA -1.014 61.207 62.100 0.201 0.000 1.106 164 T CB 0.328 69.290 68.868 0.158 0.000 0.949 164 T HN 0.559 nan 8.240 nan 0.000 0.520 165 F N 1.505 121.450 119.950 -0.008 0.000 2.451 165 F HA 0.198 4.725 4.527 0.000 0.000 0.299 165 F C 1.358 177.128 175.800 -0.050 0.000 1.101 165 F CA 0.392 58.346 58.000 -0.077 0.000 1.436 165 F CB -0.557 38.169 39.000 -0.456 0.000 1.074 165 F HN 0.389 nan 8.300 nan 0.000 0.553 166 L N 0.843 121.561 121.223 -0.840 0.000 2.599 166 L HA 0.069 4.409 4.340 0.000 0.000 0.230 166 L C 0.530 177.194 176.870 -0.343 0.000 1.141 166 L CA -0.048 54.314 54.840 -0.798 0.000 0.877 166 L CB -1.070 40.301 42.059 -1.147 0.000 1.009 166 L HN 0.075 nan 8.230 nan 0.000 0.447 167 T N 1.695 116.163 114.554 -0.144 0.000 2.902 167 T HA 0.103 4.453 4.350 0.000 0.000 0.301 167 T C -2.209 172.496 174.700 0.008 0.000 1.012 167 T CA -0.932 61.150 62.100 -0.030 0.000 1.151 167 T CB 0.500 69.394 68.868 0.043 0.000 0.946 167 T HN -0.077 nan 8.240 nan 0.000 0.542 168 P HA 0.028 nan 4.420 nan 0.000 0.264 168 P C 0.234 177.531 177.300 -0.006 0.000 1.179 168 P CA -0.391 62.705 63.100 -0.006 0.000 0.763 168 P CB 0.139 31.821 31.700 -0.030 0.000 0.806 169 V N 0.610 120.506 119.914 -0.031 0.000 2.953 169 V HA 0.150 4.270 4.120 0.000 0.000 0.304 169 V C 0.467 176.498 176.094 -0.105 0.000 1.138 169 V CA -0.715 61.547 62.300 -0.063 0.000 1.266 169 V CB -0.903 30.863 31.823 -0.094 0.000 0.923 169 V HN 0.666 nan 8.190 nan 0.000 0.505 170 A N 4.486 127.241 122.820 -0.108 0.000 2.492 170 A HA 0.565 4.885 4.320 0.000 0.000 0.254 170 A C 0.776 178.281 177.584 -0.132 0.000 1.091 170 A CA 0.405 52.375 52.037 -0.112 0.000 0.768 170 A CB -0.533 18.391 19.000 -0.127 0.000 1.028 170 A HN 1.653 nan 8.150 nan 0.000 0.498 178 D N 0.683 121.101 120.400 0.030 0.000 2.269 178 D HA 0.335 4.975 4.640 0.000 0.000 0.208 178 D C 1.267 177.618 176.300 0.085 0.000 0.963 178 D CA 1.358 55.393 54.000 0.058 0.000 0.864 178 D CB 0.049 40.859 40.800 0.016 0.000 0.936 178 D HN 0.944 nan 8.370 nan 0.000 0.505 179 G N -1.989 106.855 108.800 0.072 0.000 2.601 179 G HA2 0.578 4.538 3.960 0.000 0.000 0.317 179 G HA3 0.578 4.538 3.960 0.000 0.000 0.317 179 G C 0.605 175.679 174.900 0.291 0.000 1.246 179 G CA 0.194 45.356 45.100 0.103 0.000 1.012 179 G HN 0.533 nan 8.290 nan 0.000 0.494 180 G N -1.541 107.419 108.800 0.267 0.000 3.134 180 G HA2 0.441 4.401 3.960 0.000 0.000 0.158 180 G HA3 0.441 4.401 3.960 0.000 0.000 0.158 180 G C -0.287 174.880 174.900 0.444 0.000 1.334 180 G CA -0.269 45.100 45.100 0.449 0.000 1.001 180 G HN 0.339 nan 8.290 nan 0.000 0.600 181 F N 0.944 120.965 119.950 0.118 0.000 2.746 181 F HA 0.559 5.086 4.527 -0.000 0.000 0.313 181 F C 1.489 177.349 175.800 0.100 0.000 1.095 181 F CA -0.440 57.635 58.000 0.125 0.000 1.224 181 F CB 0.327 39.411 39.000 0.139 0.000 1.060 181 F HN 0.368 nan 8.300 nan 0.000 0.584 182 A N -0.147 122.784 122.820 0.186 0.000 2.304 182 A HA 0.373 4.693 4.320 0.000 0.000 0.271 182 A C -0.453 177.216 177.584 0.142 0.000 1.091 182 A CA -0.412 51.707 52.037 0.137 0.000 0.812 182 A CB -0.114 18.901 19.000 0.025 0.000 1.056 182 A HN 0.043 nan 8.150 nan 0.000 0.489 183 F N 2.120 122.045 119.950 -0.042 0.000 2.604 183 F HA 0.133 4.660 4.527 -0.000 0.000 0.393 183 F C -1.226 174.478 175.800 -0.160 0.000 1.043 183 F CA -0.675 57.245 58.000 -0.133 0.000 1.227 183 F CB 0.193 39.103 39.000 -0.150 0.000 1.016 183 F HN 0.355 nan 8.300 nan 0.000 0.556 184 P HA 0.139 nan 4.420 nan 0.000 0.274 184 P C -2.682 174.552 177.300 -0.110 0.000 1.256 184 P CA -1.533 61.429 63.100 -0.230 0.000 0.795 184 P CB -0.167 31.298 31.700 -0.391 0.000 1.038 185 P HA 0.036 nan 4.420 nan 0.000 0.261 185 P C -0.053 177.224 177.300 -0.039 0.000 1.183 185 P CA 0.824 63.898 63.100 -0.043 0.000 0.761 185 P CB -0.210 31.461 31.700 -0.050 0.000 0.785 186 T N -0.376 114.180 114.554 0.002 0.000 2.942 186 T HA 0.656 5.006 4.350 0.000 0.000 0.289 186 T C -0.683 174.017 174.700 0.001 0.000 1.044 186 T CA -0.872 61.236 62.100 0.015 0.000 1.023 186 T CB 1.895 70.808 68.868 0.075 0.000 1.123 186 T HN 0.189 nan 8.240 nan 0.000 0.512 187 E N 2.108 122.312 120.200 0.006 0.000 2.185 187 E HA 0.526 4.876 4.350 0.000 0.000 0.261 187 E C -2.274 174.338 176.600 0.021 0.000 0.879 187 E CA -1.746 54.658 56.400 0.006 0.000 0.756 187 E CB 0.739 30.441 29.700 0.003 0.000 1.152 187 E HN 0.651 nan 8.360 nan 0.000 0.416 188 P HA 0.169 nan 4.420 nan 0.000 0.274 188 P C -0.649 176.634 177.300 -0.029 0.000 1.256 188 P CA -0.769 62.331 63.100 0.000 0.000 0.795 188 P CB 0.552 32.261 31.700 0.015 0.000 1.038 189 L N 1.416 122.614 121.223 -0.043 0.000 2.597 189 L HA -0.005 4.335 4.340 0.000 0.000 0.271 189 L C 1.298 178.107 176.870 -0.100 0.000 1.157 189 L CA 0.555 55.363 54.840 -0.052 0.000 0.928 189 L CB -0.160 41.870 42.059 -0.048 0.000 1.216 189 L HN 0.272 nan 8.230 nan 0.000 0.481 190 M N 1.727 121.275 119.600 -0.088 0.000 2.476 190 M HA 0.144 4.624 4.480 0.000 0.000 0.262 190 M C 0.611 176.877 176.300 -0.056 0.000 1.111 190 M CA 0.493 55.722 55.300 -0.119 0.000 1.127 190 M CB -0.479 32.012 32.600 -0.182 0.000 1.376 190 M HN 0.678 nan 8.290 nan 0.000 0.465 191 S N 0.950 116.611 115.700 -0.065 0.000 2.546 191 S HA 0.576 5.046 4.470 0.000 0.000 0.272 191 S C -2.705 171.876 174.600 -0.032 0.000 1.140 191 S CA -1.157 57.003 58.200 -0.066 0.000 0.920 191 S CB 2.103 65.245 63.200 -0.095 0.000 1.083 191 S HN -0.056 nan 8.310 nan 0.000 0.476 192 P HA 0.342 nan 4.420 nan 0.000 0.274 192 P C -1.022 176.164 177.300 -0.189 0.000 1.246 192 P CA -0.549 62.417 63.100 -0.222 0.000 0.795 192 P CB 0.560 32.049 31.700 -0.352 0.000 1.006 193 M N 1.088 120.557 119.600 -0.219 0.000 2.326 193 M HA 0.266 4.746 4.480 0.000 0.000 0.292 193 M C -0.150 176.053 176.300 -0.163 0.000 1.081 193 M CA -0.445 54.747 55.300 -0.179 0.000 0.919 193 M CB 2.274 34.739 32.600 -0.224 0.000 1.634 193 M HN 0.438 nan 8.290 nan 0.000 0.451 194 T N 0.859 115.342 114.554 -0.119 0.000 2.813 194 T HA 0.163 4.513 4.350 0.000 0.000 0.297 194 T C 0.934 175.634 174.700 -0.000 0.000 1.036 194 T CA -0.703 61.358 62.100 -0.066 0.000 1.044 194 T CB 0.876 69.716 68.868 -0.046 0.000 0.993 194 T HN 0.723 nan 8.240 nan 0.000 0.535 195 L N 0.944 122.215 121.223 0.080 0.000 1.990 195 L HA -0.092 4.248 4.340 0.000 0.000 0.213 195 L C 2.043 178.962 176.870 0.082 0.000 1.072 195 L CA 2.121 57.039 54.840 0.131 0.000 0.755 195 L CB -1.116 41.063 42.059 0.199 0.000 0.889 195 L HN 0.745 nan 8.230 nan 0.000 0.432 196 D N -0.350 120.087 120.400 0.062 0.000 2.123 196 D HA -0.201 4.439 4.640 0.000 0.000 0.196 196 D C 2.105 178.447 176.300 0.070 0.000 0.992 196 D CA 1.603 55.638 54.000 0.059 0.000 0.833 196 D CB -0.127 40.692 40.800 0.033 0.000 0.954 196 D HN 0.559 nan 8.370 nan 0.000 0.455 197 E N 0.026 120.245 120.200 0.031 0.000 2.085 197 E HA -0.147 4.203 4.350 0.000 0.000 0.194 197 E C 2.260 178.889 176.600 0.049 0.000 0.994 197 E CA 0.790 57.207 56.400 0.030 0.000 0.801 197 E CB -0.088 29.583 29.700 -0.048 0.000 0.743 197 E HN 0.288 nan 8.360 nan 0.000 0.453 198 M N 0.208 119.808 119.600 -0.000 0.000 2.086 198 M HA -0.173 4.307 4.480 0.000 0.000 0.261 198 M C 2.324 178.756 176.300 0.219 0.000 1.067 198 M CA 1.530 56.853 55.300 0.038 0.000 1.116 198 M CB -0.295 32.312 32.600 0.011 0.000 1.348 198 M HN 0.035 nan 8.290 nan 0.000 0.407 199 R N -1.104 119.498 120.500 0.170 0.000 2.096 199 R HA -0.190 4.150 4.340 0.000 0.000 0.235 199 R C 2.104 178.501 176.300 0.163 0.000 1.127 199 R CA 1.691 57.893 56.100 0.171 0.000 0.968 199 R CB -0.774 29.599 30.300 0.122 0.000 0.861 199 R HN 0.480 nan 8.270 nan 0.000 0.440 200 H N 0.182 119.294 119.070 0.070 0.000 2.357 200 H HA -0.116 4.440 4.556 -0.000 0.000 0.301 200 H C 1.761 177.106 175.328 0.028 0.000 1.082 200 H CA 1.458 57.531 56.048 0.043 0.000 1.342 200 H CB -0.241 29.541 29.762 0.033 0.000 1.389 200 H HN 0.108 nan 8.280 nan 0.000 0.511 201 F N 0.236 120.069 119.950 -0.194 0.000 2.126 201 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 201 F C 0.941 176.436 175.800 -0.509 0.000 1.096 201 F CA 1.428 59.180 58.000 -0.414 0.000 1.255 201 F CB -0.394 38.285 39.000 -0.534 0.000 0.997 201 F HN 0.236 nan 8.300 nan 0.000 0.479 202 Y N -0.447 119.812 120.300 -0.068 0.000 2.625 202 Y HA 0.240 4.790 4.550 0.000 0.000 0.285 202 Y C 1.952 177.783 175.900 -0.115 0.000 1.168 202 Y CA 0.135 58.167 58.100 -0.113 0.000 1.250 202 Y CB -0.841 37.626 38.460 0.013 0.000 1.130 202 Y HN -0.019 nan 8.280 nan 0.000 0.526 203 K N -0.091 120.262 120.400 -0.079 0.000 2.160 203 K HA -0.184 4.136 4.320 0.000 0.000 0.206 203 K C 1.092 177.663 176.600 -0.049 0.000 1.047 203 K CA 2.181 58.429 56.287 -0.065 0.000 0.930 203 K CB -0.546 31.866 32.500 -0.147 0.000 0.720 203 K HN 0.279 nan 8.250 nan 0.000 0.450 204 D N -0.123 120.230 120.400 -0.078 0.000 2.328 204 D HA 0.008 4.648 4.640 0.000 0.000 0.226 204 D C -0.257 176.032 176.300 -0.019 0.000 1.066 204 D CA 0.078 54.045 54.000 -0.056 0.000 0.861 204 D CB 0.066 40.815 40.800 -0.086 0.000 0.912 204 D HN 0.358 nan 8.370 nan 0.000 0.521 205 N N 1.269 119.979 118.700 0.016 0.000 2.621 205 N HA 0.029 4.769 4.740 0.000 0.000 0.237 205 N C 0.931 176.451 175.510 0.016 0.000 0.997 205 N CA -0.214 52.852 53.050 0.027 0.000 0.918 205 N CB 1.135 39.660 38.487 0.063 0.000 1.122 205 N HN -0.151 nan 8.380 nan 0.000 0.510 206 K N 2.421 122.824 120.400 0.004 0.000 2.089 206 K HA -0.256 4.064 4.320 0.000 0.000 0.210 206 K C 1.647 178.244 176.600 -0.005 0.000 1.048 206 K CA 2.170 58.457 56.287 0.000 0.000 0.926 206 K CB -0.177 32.321 32.500 -0.003 0.000 0.714 206 K HN 0.573 nan 8.250 nan 0.000 0.448 207 Y N -0.292 120.001 120.300 -0.011 0.000 2.544 207 Y HA 0.147 4.697 4.550 0.000 0.000 0.286 207 Y C 2.016 177.894 175.900 -0.036 0.000 1.141 207 Y CA 0.884 58.971 58.100 -0.020 0.000 1.299 207 Y CB 0.016 38.463 38.460 -0.021 0.000 1.030 207 Y HN 0.002 nan 8.280 nan 0.000 0.543 208 V N 0.324 120.211 119.914 -0.045 0.000 2.908 208 V HA -0.123 3.997 4.120 0.000 0.000 0.240 208 V C 2.380 178.448 176.094 -0.043 0.000 1.117 208 V CA 1.201 63.444 62.300 -0.094 0.000 1.133 208 V CB 0.421 32.107 31.823 -0.228 0.000 0.857 208 V HN 0.687 nan 8.190 nan 0.000 0.478 209 K N 0.724 121.137 120.400 0.022 0.000 2.218 209 K HA -0.196 4.124 4.320 0.000 0.000 0.205 209 K C 1.083 177.710 176.600 0.044 0.000 1.046 209 K CA 2.208 58.536 56.287 0.068 0.000 0.933 209 K CB -0.294 32.249 32.500 0.072 0.000 0.728 209 K HN 0.370 nan 8.250 nan 0.000 0.454 210 N N 0.501 119.213 118.700 0.019 0.000 2.230 210 N HA 0.217 4.957 4.740 0.000 0.000 0.202 210 N C -0.330 175.183 175.510 0.004 0.000 1.119 210 N CA -0.117 52.941 53.050 0.014 0.000 0.851 210 N CB 0.219 38.711 38.487 0.008 0.000 0.990 210 N HN 0.109 nan 8.380 nan 0.000 0.497 211 L N 1.094 122.315 121.223 -0.003 0.000 2.483 211 L HA 0.019 4.359 4.340 0.000 0.000 0.275 211 L C 0.647 177.523 176.870 0.010 0.000 1.220 211 L CA -0.392 54.446 54.840 -0.003 0.000 0.833 211 L CB 0.194 42.244 42.059 -0.014 0.000 1.102 211 L HN 0.304 nan 8.230 nan 0.000 0.490 212 D N 0.081 120.496 120.400 0.024 0.000 2.400 212 D HA -0.047 4.593 4.640 0.000 0.000 0.238 212 D C 0.877 177.200 176.300 0.038 0.000 1.157 212 D CA -0.349 53.681 54.000 0.050 0.000 0.889 212 D CB 0.672 41.520 40.800 0.081 0.000 1.199 212 D HN 0.584 nan 8.370 nan 0.000 0.436 213 E N 0.359 120.552 120.200 -0.011 0.000 2.170 213 E HA -0.314 4.036 4.350 0.000 0.000 0.229 213 E C 1.863 178.228 176.600 -0.393 0.000 1.074 213 E CA 2.073 58.340 56.400 -0.221 0.000 0.930 213 E CB -0.188 29.349 29.700 -0.271 0.000 0.806 213 E HN 0.583 nan 8.360 nan 0.000 0.478 214 L N -0.107 120.968 121.223 -0.246 0.000 2.072 214 L HA -0.136 4.204 4.340 0.000 0.000 0.205 214 L C 2.655 179.448 176.870 -0.128 0.000 1.079 214 L CA 1.324 55.993 54.840 -0.285 0.000 0.752 214 L CB -0.591 41.276 42.059 -0.319 0.000 0.906 214 L HN 0.196 nan 8.230 nan 0.000 0.436 215 T N 0.483 115.065 114.554 0.046 0.000 2.746 215 T HA -0.191 4.159 4.350 0.000 0.000 0.267 215 T C 1.993 176.685 174.700 -0.014 0.000 1.039 215 T CA 1.110 63.242 62.100 0.053 0.000 1.142 215 T CB -0.248 68.698 68.868 0.130 0.000 0.866 215 T HN 0.186 nan 8.240 nan 0.000 0.444 216 L N 0.472 121.678 121.223 -0.028 0.000 2.012 216 L HA -0.180 4.160 4.340 0.000 0.000 0.210 216 L C 2.921 179.789 176.870 -0.003 0.000 1.073 216 L CA 1.417 56.234 54.840 -0.038 0.000 0.748 216 L CB -0.520 41.526 42.059 -0.021 0.000 0.891 216 L HN 0.448 nan 8.230 nan 0.000 0.431 217 c N -1.068 117.520 118.600 -0.020 0.000 2.398 217 c HA -0.234 4.336 4.570 0.000 0.000 0.276 217 c C 3.364 177.469 174.090 0.026 0.000 1.222 217 c CA 1.650 58.010 56.329 0.050 0.000 1.746 217 c CB -0.671 41.877 42.510 0.064 0.000 2.039 217 c HN 0.722 nan 8.230 nan 0.000 0.470 218 S N 0.004 115.682 115.700 -0.036 0.000 2.359 218 S HA -0.176 4.294 4.470 0.000 0.000 0.224 218 S C 2.142 176.719 174.600 -0.039 0.000 1.035 218 S CA 1.485 59.652 58.200 -0.054 0.000 1.018 218 S CB -0.409 62.748 63.200 -0.071 0.000 0.876 218 S HN 0.680 nan 8.310 nan 0.000 0.448 219 R N -0.014 120.464 120.500 -0.036 0.000 2.092 219 R HA -0.040 4.300 4.340 0.000 0.000 0.231 219 R C 2.226 178.510 176.300 -0.027 0.000 1.119 219 R CA 1.635 57.700 56.100 -0.059 0.000 0.970 219 R CB -1.570 28.659 30.300 -0.119 0.000 0.864 219 R HN 0.675 nan 8.270 nan 0.000 0.440 220 H N 1.281 120.306 119.070 -0.074 0.000 2.290 220 H HA -0.020 4.536 4.556 0.000 0.000 0.298 220 H C 1.838 177.176 175.328 0.017 0.000 1.087 220 H CA 2.131 58.212 56.048 0.055 0.000 1.291 220 H CB -0.243 29.598 29.762 0.131 0.000 1.369 220 H HN 0.188 nan 8.280 nan 0.000 0.492 221 A N 0.013 122.730 122.820 -0.173 0.000 1.908 221 A HA -0.120 4.200 4.320 0.000 0.000 0.218 221 A C 2.678 180.197 177.584 -0.109 0.000 1.181 221 A CA 1.675 53.574 52.037 -0.230 0.000 0.627 221 A CB -1.449 17.478 19.000 -0.123 0.000 0.818 221 A HN 0.620 nan 8.150 nan 0.000 0.445 222 G N -0.772 107.996 108.800 -0.054 0.000 2.559 222 G HA2 -0.177 3.783 3.960 0.000 0.000 0.216 222 G HA3 -0.177 3.783 3.960 0.000 0.000 0.216 222 G C 1.149 176.061 174.900 0.020 0.000 1.126 222 G CA 0.887 45.979 45.100 -0.013 0.000 0.778 222 G HN 0.744 nan 8.290 nan 0.000 0.543 223 N N -0.263 118.447 118.700 0.016 0.000 2.412 223 N HA 0.114 4.854 4.740 0.000 0.000 0.184 223 N C 0.327 175.886 175.510 0.081 0.000 1.101 223 N CA -0.215 52.883 53.050 0.080 0.000 0.881 223 N CB 0.131 38.736 38.487 0.196 0.000 0.969 223 N HN 0.145 nan 8.380 nan 0.000 0.459 224 M N 1.691 121.316 119.600 0.042 0.000 2.220 224 M HA 0.180 4.660 4.480 0.000 0.000 0.343 224 M C -0.149 176.316 176.300 0.275 0.000 1.470 224 M CA -0.120 55.248 55.300 0.113 0.000 1.161 224 M CB -0.216 32.373 32.600 -0.019 0.000 1.737 224 M HN 0.018 nan 8.290 nan 0.000 0.464 225 I N 7.553 128.264 120.570 0.236 0.000 2.533 225 I HA 0.072 4.242 4.170 0.000 0.000 0.284 225 I C -1.545 174.765 176.117 0.321 0.000 1.109 225 I CA -1.372 60.062 61.300 0.225 0.000 1.412 225 I CB 0.547 38.640 38.000 0.155 0.000 1.396 225 I HN 0.376 nan 8.210 nan 0.000 0.543 226 P HA 0.121 nan 4.420 nan 0.000 0.287 226 P C -0.668 176.700 177.300 0.114 0.000 1.281 226 P CA -0.061 63.179 63.100 0.233 0.000 0.781 226 P CB 0.838 32.469 31.700 -0.114 0.000 0.903 227 D N 2.087 122.567 120.400 0.134 0.000 2.837 227 D HA -0.183 4.457 4.640 0.000 0.000 0.230 227 D C -0.010 176.325 176.300 0.058 0.000 1.152 227 D CA 0.474 54.512 54.000 0.064 0.000 0.736 227 D CB -1.462 39.335 40.800 -0.005 0.000 1.084 227 D HN 0.519 nan 8.370 nan 0.000 0.429 228 N N 0.014 118.762 118.700 0.080 0.000 2.693 228 N HA -0.207 4.533 4.740 0.000 0.000 0.249 228 N C -0.393 175.151 175.510 0.057 0.000 1.119 228 N CA 1.351 54.441 53.050 0.067 0.000 0.717 228 N CB -0.675 37.842 38.487 0.050 0.000 1.071 228 N HN 0.505 nan 8.380 nan 0.000 0.555 229 D N 1.204 121.639 120.400 0.059 0.000 2.468 229 D HA 0.090 4.730 4.640 0.000 0.000 0.218 229 D C 1.442 177.779 176.300 0.060 0.000 1.155 229 D CA -0.315 53.716 54.000 0.052 0.000 0.924 229 D CB 0.425 41.251 40.800 0.044 0.000 1.029 229 D HN 0.316 nan 8.370 nan 0.000 0.515 230 K N 2.308 122.741 120.400 0.055 0.000 2.439 230 K HA -0.146 4.174 4.320 0.000 0.000 0.197 230 K C 0.898 177.529 176.600 0.052 0.000 1.041 230 K CA 0.729 57.050 56.287 0.057 0.000 0.970 230 K CB -0.147 32.383 32.500 0.049 0.000 0.773 230 K HN 0.219 nan 8.250 nan 0.000 0.479 231 N N 0.604 119.334 118.700 0.049 0.000 2.422 231 N HA -0.088 4.652 4.740 0.000 0.000 0.181 231 N C 0.299 175.841 175.510 0.053 0.000 1.080 231 N CA -0.029 53.048 53.050 0.045 0.000 0.893 231 N CB 0.398 38.908 38.487 0.038 0.000 0.973 231 N HN 0.079 nan 8.380 nan 0.000 0.456 232 S N -0.339 115.400 115.700 0.064 0.000 2.565 232 S HA 0.186 4.656 4.470 0.000 0.000 0.276 232 S C 0.563 175.214 174.600 0.084 0.000 1.326 232 S CA -0.721 57.528 58.200 0.081 0.000 1.045 232 S CB 0.352 63.607 63.200 0.093 0.000 0.918 232 S HN 0.304 nan 8.310 nan 0.000 0.505 233 N N 2.510 121.261 118.700 0.085 0.000 2.398 233 N HA 0.008 4.748 4.740 0.000 0.000 0.188 233 N C -0.393 175.154 175.510 0.062 0.000 1.122 233 N CA 0.138 53.224 53.050 0.060 0.000 0.866 233 N CB -0.171 38.340 38.487 0.039 0.000 0.970 233 N HN 0.739 nan 8.380 nan 0.000 0.462 234 Y N 2.120 122.399 120.300 -0.035 0.000 2.526 234 Y HA 0.028 4.578 4.550 -0.000 0.000 0.330 234 Y C -0.135 175.670 175.900 -0.158 0.000 1.156 234 Y CA 0.266 58.309 58.100 -0.094 0.000 1.419 234 Y CB 0.344 38.738 38.460 -0.111 0.000 1.250 234 Y HN -0.224 nan 8.280 nan 0.000 0.540 235 K N 6.154 126.293 120.400 -0.435 0.000 2.443 235 K HA 0.229 4.549 4.320 0.000 0.000 0.252 235 K C -1.630 174.759 176.600 -0.351 0.000 0.933 235 K CA -0.794 55.351 56.287 -0.237 0.000 0.792 235 K CB 1.712 34.136 32.500 -0.127 0.000 1.185 235 K HN 0.551 nan 8.250 nan 0.000 0.425 236 Y N 3.169 123.468 120.300 -0.002 0.000 2.411 236 Y HA 0.063 4.613 4.550 0.000 0.000 0.333 236 Y C -1.536 174.313 175.900 -0.086 0.000 1.186 236 Y CA -0.983 57.137 58.100 0.033 0.000 1.381 236 Y CB 0.181 38.747 38.460 0.177 0.000 1.273 236 Y HN 0.430 nan 8.280 nan 0.000 0.546 237 P HA 0.472 nan 4.420 nan 0.000 0.279 237 P C -1.281 175.939 177.300 -0.133 0.000 1.282 237 P CA -0.350 62.678 63.100 -0.120 0.000 0.788 237 P CB 1.421 32.991 31.700 -0.216 0.000 1.139 238 A N -0.684 121.969 122.820 -0.278 0.000 2.609 238 A HA 0.628 4.948 4.320 0.000 0.000 0.291 238 A C -1.482 175.940 177.584 -0.270 0.000 1.096 238 A CA -0.572 51.347 52.037 -0.197 0.000 0.684 238 A CB 1.254 20.190 19.000 -0.107 0.000 1.282 238 A HN 0.236 nan 8.150 nan 0.000 0.412 239 V N 0.924 120.752 119.914 -0.144 0.000 2.540 239 V HA 0.436 4.556 4.120 0.000 0.000 0.302 239 V C -1.222 174.880 176.094 0.014 0.000 1.035 239 V CA -0.418 61.820 62.300 -0.103 0.000 0.873 239 V CB 1.446 33.158 31.823 -0.185 0.000 0.992 239 V HN 0.816 nan 8.190 nan 0.000 0.428 240 Y N 3.235 123.497 120.300 -0.063 0.000 2.330 240 Y HA 0.544 5.094 4.550 -0.000 0.000 0.336 240 Y C -0.113 175.836 175.900 0.081 0.000 1.036 240 Y CA -0.713 57.387 58.100 0.000 0.000 1.125 240 Y CB 1.478 39.935 38.460 -0.005 0.000 1.194 240 Y HN 0.689 nan 8.280 nan 0.000 0.469 241 D N 4.407 124.589 120.400 -0.363 0.000 2.373 241 D HA 0.085 4.725 4.640 0.000 0.000 0.227 241 D C 0.228 176.338 176.300 -0.318 0.000 1.091 241 D CA -0.074 53.861 54.000 -0.108 0.000 0.840 241 D CB 1.014 41.819 40.800 0.008 0.000 1.060 241 D HN 0.734 nan 8.370 nan 0.000 0.502 242 D N 3.071 123.506 120.400 0.058 0.000 2.269 242 D HA -0.087 4.553 4.640 0.000 0.000 0.208 242 D C 1.458 177.828 176.300 0.116 0.000 0.963 242 D CA 0.757 54.873 54.000 0.192 0.000 0.864 242 D CB 0.378 41.380 40.800 0.337 0.000 0.936 242 D HN 0.403 nan 8.370 nan 0.000 0.505 243 K N -0.024 120.429 120.400 0.089 0.000 2.044 243 K HA -0.079 4.241 4.320 0.000 0.000 0.204 243 K C 1.098 177.719 176.600 0.035 0.000 1.049 243 K CA 0.958 57.287 56.287 0.070 0.000 0.945 243 K CB 0.181 32.724 32.500 0.072 0.000 0.724 243 K HN -0.088 nan 8.250 nan 0.000 0.440 244 D N 0.688 121.092 120.400 0.007 0.000 2.317 244 D HA -0.032 4.608 4.640 0.000 0.000 0.211 244 D C -0.272 175.983 176.300 -0.076 0.000 0.966 244 D CA 0.520 54.508 54.000 -0.021 0.000 0.876 244 D CB 0.291 41.089 40.800 -0.003 0.000 0.927 244 D HN 0.050 nan 8.370 nan 0.000 0.519 245 K N 0.424 120.736 120.400 -0.148 0.000 3.150 245 K HA -0.199 4.121 4.320 0.000 0.000 0.267 245 K C -0.445 176.015 176.600 -0.233 0.000 1.028 245 K CA 0.567 56.765 56.287 -0.149 0.000 0.753 245 K CB -1.717 30.819 32.500 0.060 0.000 1.288 245 K HN 0.320 nan 8.250 nan 0.000 0.473 246 K N 0.046 120.157 120.400 -0.483 0.000 2.345 246 K HA 0.310 4.630 4.320 0.000 0.000 0.255 246 K C -0.379 175.917 176.600 -0.506 0.000 0.934 246 K CA -0.617 55.425 56.287 -0.409 0.000 0.801 246 K CB 2.438 34.720 32.500 -0.363 0.000 1.137 246 K HN 0.290 nan 8.250 nan 0.000 0.424 247 c N 4.968 123.402 118.600 -0.276 0.000 2.285 247 c HA 0.367 4.937 4.570 0.000 0.000 0.335 247 c C -0.308 173.581 174.090 -0.335 0.000 1.267 247 c CA -0.420 55.848 56.329 -0.103 0.000 1.762 247 c CB -0.740 41.841 42.510 0.118 0.000 2.365 247 c HN 0.686 nan 8.230 nan 0.000 0.527 248 H N 6.758 125.766 119.070 -0.105 0.000 2.595 248 H HA 0.342 4.898 4.556 -0.000 0.000 0.313 248 H C -0.086 175.165 175.328 -0.130 0.000 1.023 248 H CA -0.156 55.806 56.048 -0.143 0.000 1.218 248 H CB 0.914 30.527 29.762 -0.247 0.000 1.403 248 H HN 0.630 nan 8.280 nan 0.000 0.477 249 I N 4.349 124.887 120.570 -0.054 0.000 2.496 249 I HA 0.010 4.180 4.170 0.000 0.000 0.285 249 I C 0.464 176.631 176.117 0.084 0.000 1.080 249 I CA -0.130 61.091 61.300 -0.132 0.000 1.404 249 I CB 0.689 38.353 38.000 -0.559 0.000 1.403 249 I HN 0.292 nan 8.210 nan 0.000 0.539 250 L N 6.506 127.811 121.223 0.137 0.000 2.265 250 L HA 0.144 4.484 4.340 0.000 0.000 0.288 250 L C 0.571 177.696 176.870 0.424 0.000 1.058 250 L CA -0.399 54.603 54.840 0.270 0.000 0.809 250 L CB 0.750 42.942 42.059 0.222 0.000 1.179 250 L HN 0.618 nan 8.230 nan 0.000 0.429 251 Y N 4.488 124.915 120.300 0.211 0.000 2.263 251 Y HA 0.112 4.662 4.550 0.000 0.000 0.292 251 Y C 0.961 176.961 175.900 0.167 0.000 1.130 251 Y CA 0.712 58.789 58.100 -0.037 0.000 1.179 251 Y CB 0.325 38.577 38.460 -0.347 0.000 0.998 251 Y HN 0.350 nan 8.280 nan 0.000 0.532 252 I N 0.810 121.488 120.570 0.179 0.000 2.304 252 I HA 0.218 4.388 4.170 0.000 0.000 0.291 252 I C 0.817 177.052 176.117 0.196 0.000 1.018 252 I CA -0.068 61.261 61.300 0.048 0.000 1.260 252 I CB 1.488 39.353 38.000 -0.225 0.000 1.390 252 I HN 0.098 nan 8.210 nan 0.000 0.475 253 A N 5.302 128.205 122.820 0.138 0.000 2.238 253 A HA 0.460 4.780 4.320 0.000 0.000 0.210 253 A C 1.273 178.928 177.584 0.120 0.000 1.179 253 A CA 0.059 52.208 52.037 0.186 0.000 0.827 253 A CB 0.017 19.120 19.000 0.172 0.000 0.856 253 A HN 0.735 nan 8.150 nan 0.000 0.488 254 A N -0.364 122.419 122.820 -0.062 0.000 2.520 254 A HA 0.352 4.672 4.320 0.000 0.000 0.235 254 A C 0.674 178.398 177.584 0.233 0.000 1.065 254 A CA 0.458 52.438 52.037 -0.096 0.000 0.764 254 A CB 0.139 18.707 19.000 -0.720 0.000 1.002 254 A HN 0.532 nan 8.150 nan 0.000 0.502 255 Q N -0.373 119.569 119.800 0.237 0.000 2.245 255 Q HA 0.209 4.549 4.340 0.000 0.000 0.250 255 Q C -0.058 176.115 176.000 0.289 0.000 0.830 255 Q CA 0.354 56.270 55.803 0.188 0.000 0.950 255 Q CB 0.964 29.672 28.738 -0.050 0.000 1.124 255 Q HN 0.866 nan 8.270 nan 0.000 0.502 256 E N 1.015 121.329 120.200 0.189 0.000 2.278 256 E HA 0.285 4.635 4.350 0.000 0.000 0.272 256 E C -1.629 174.745 176.600 -0.377 0.000 0.890 256 E CA -0.410 55.932 56.400 -0.097 0.000 0.770 256 E CB 1.102 30.738 29.700 -0.106 0.000 1.212 256 E HN 0.047 nan 8.360 nan 0.000 0.415 257 N N 3.052 121.245 118.700 -0.846 0.000 2.607 257 N HA 0.307 5.047 4.740 0.000 0.000 0.271 257 N C -1.671 173.578 175.510 -0.435 0.000 1.142 257 N CA 0.225 52.910 53.050 -0.608 0.000 0.810 257 N CB 0.686 38.761 38.487 -0.687 0.000 1.306 257 N HN 0.609 nan 8.380 nan 0.000 0.536 274 F N 2.825 122.875 119.950 0.166 0.000 2.034 274 F HA -0.277 4.250 4.527 -0.000 0.000 0.169 274 F C -0.201 175.800 175.800 0.334 0.000 1.003 274 F CA 0.145 58.334 58.000 0.315 0.000 0.734 274 F CB -0.052 39.215 39.000 0.445 0.000 0.885 274 F HN 0.672 nan 8.300 nan 0.000 0.763 275 C N 6.129 125.622 119.300 0.321 0.000 2.341 275 C HA 0.845 5.305 4.460 0.000 0.000 0.338 275 C C -0.072 175.007 174.990 0.150 0.000 1.257 275 C CA -0.467 58.614 59.018 0.105 0.000 1.883 275 C CB 0.512 28.278 27.740 0.044 0.000 2.334 275 C HN 0.600 nan 8.230 nan 0.000 0.524 276 F N 1.182 121.141 119.950 0.015 0.000 2.713 276 F HA 0.842 5.369 4.527 0.000 0.000 0.311 276 F C -0.829 174.945 175.800 -0.043 0.000 1.141 276 F CA -1.277 56.696 58.000 -0.044 0.000 0.939 276 F CB 1.199 40.158 39.000 -0.069 0.000 1.325 276 F HN 0.652 nan 8.300 nan 0.000 0.453 277 R N 0.481 121.074 120.500 0.154 0.000 2.643 277 R HA 0.699 5.039 4.340 0.000 0.000 0.269 277 R C -3.569 172.735 176.300 0.005 0.000 1.037 277 R CA -1.959 54.164 56.100 0.039 0.000 0.894 277 R CB 2.361 32.654 30.300 -0.012 0.000 1.238 277 R HN 0.414 nan 8.270 nan 0.000 0.459 278 P HA 0.426 nan 4.420 nan 0.000 0.282 278 P C -1.196 176.202 177.300 0.164 0.000 1.249 278 P CA -0.341 62.751 63.100 -0.013 0.000 0.806 278 P CB 1.733 33.433 31.700 -0.000 0.000 0.984 279 A N 1.755 124.656 122.820 0.135 0.000 2.608 279 A HA 0.511 4.831 4.320 0.000 0.000 0.292 279 A C -1.217 176.296 177.584 -0.119 0.000 1.066 279 A CA -0.789 51.309 52.037 0.103 0.000 0.676 279 A CB 1.249 20.299 19.000 0.083 0.000 1.277 279 A HN 0.390 nan 8.150 nan 0.000 0.413 280 K N 1.510 121.737 120.400 -0.288 0.000 2.211 280 K HA 0.474 4.794 4.320 0.000 0.000 0.275 280 K C -1.393 175.178 176.600 -0.049 0.000 1.024 280 K CA -0.416 55.736 56.287 -0.225 0.000 0.887 280 K CB 1.646 33.873 32.500 -0.455 0.000 1.084 280 K HN 0.749 nan 8.250 nan 0.000 0.463 281 D N 2.992 123.383 120.400 -0.015 0.000 2.732 281 D HA 0.136 4.776 4.640 0.000 0.000 0.229 281 D C 0.768 176.964 176.300 -0.172 0.000 1.152 281 D CA -0.587 53.304 54.000 -0.182 0.000 0.854 281 D CB 2.153 42.401 40.800 -0.920 0.000 1.590 281 D HN 0.459 nan 8.370 nan 0.000 0.468 282 I N 2.421 122.813 120.570 -0.296 0.000 2.248 282 I HA -0.296 3.874 4.170 0.000 0.000 0.248 282 I C 1.962 177.868 176.117 -0.353 0.000 1.107 282 I CA 1.839 62.834 61.300 -0.508 0.000 1.373 282 I CB 0.106 37.762 38.000 -0.574 0.000 1.055 282 I HN 0.393 nan 8.210 nan 0.000 0.418 283 S N -0.220 115.245 115.700 -0.392 0.000 2.507 283 S HA -0.080 4.390 4.470 0.000 0.000 0.235 283 S C 1.565 175.991 174.600 -0.289 0.000 0.988 283 S CA 0.660 58.669 58.200 -0.320 0.000 0.944 283 S CB -0.824 62.208 63.200 -0.281 0.000 0.762 283 S HN 0.610 nan 8.310 nan 0.000 0.526 284 F N 2.160 121.902 119.950 -0.346 0.000 2.727 284 F HA 0.161 4.688 4.527 -0.000 0.000 0.302 284 F C 2.483 178.061 175.800 -0.369 0.000 1.097 284 F CA -0.307 57.398 58.000 -0.491 0.000 1.330 284 F CB -0.116 38.811 39.000 -0.123 0.000 1.084 284 F HN 0.332 nan 8.300 nan 0.000 0.578 285 Q N 0.482 120.213 119.800 -0.115 0.000 2.248 285 Q HA -0.205 4.135 4.340 0.000 0.000 0.208 285 Q C 0.844 176.860 176.000 0.026 0.000 0.984 285 Q CA 1.604 57.357 55.803 -0.083 0.000 0.875 285 Q CB -0.412 28.287 28.738 -0.064 0.000 0.910 285 Q HN 0.296 nan 8.270 nan 0.000 0.433 286 N N -0.707 117.997 118.700 0.006 0.000 2.280 286 N HA 0.053 4.793 4.740 0.000 0.000 0.192 286 N C -0.756 174.956 175.510 0.337 0.000 1.109 286 N CA 0.180 53.339 53.050 0.182 0.000 0.855 286 N CB 0.341 38.909 38.487 0.135 0.000 0.974 286 N HN 0.206 nan 8.380 nan 0.000 0.482 287 Y N 0.912 121.309 120.300 0.162 0.000 2.320 287 Y HA 0.378 4.928 4.550 -0.000 0.000 0.324 287 Y C 0.788 176.757 175.900 0.115 0.000 1.190 287 Y CA -0.957 57.218 58.100 0.125 0.000 1.215 287 Y CB 0.854 39.371 38.460 0.094 0.000 1.221 287 Y HN -0.309 nan 8.280 nan 0.000 0.486 288 T N 2.902 117.599 114.554 0.240 0.000 2.928 288 T HA 0.219 4.569 4.350 0.000 0.000 0.296 288 T C -1.566 173.136 174.700 0.004 0.000 1.000 288 T CA -0.642 61.469 62.100 0.019 0.000 0.989 288 T CB 0.613 69.401 68.868 -0.132 0.000 1.005 288 T HN 0.390 nan 8.240 nan 0.000 0.442 289 Y N 3.986 124.203 120.300 -0.139 0.000 2.327 289 Y HA 0.631 5.181 4.550 0.000 0.000 0.336 289 Y C -0.920 174.904 175.900 -0.126 0.000 1.035 289 Y CA -0.834 57.212 58.100 -0.089 0.000 1.165 289 Y CB 0.446 38.864 38.460 -0.071 0.000 1.181 289 Y HN 0.513 nan 8.280 nan 0.000 0.494 290 L N 6.781 127.779 121.223 -0.375 0.000 2.372 290 L HA 0.372 4.712 4.340 0.000 0.000 0.274 290 L C 0.016 176.723 176.870 -0.272 0.000 0.988 290 L CA -0.820 53.866 54.840 -0.256 0.000 0.833 290 L CB 1.662 43.590 42.059 -0.219 0.000 1.236 290 L HN 0.697 nan 8.230 nan 0.000 0.410 291 S N 2.240 117.864 115.700 -0.127 0.000 2.600 291 S HA 0.113 4.583 4.470 0.000 0.000 0.265 291 S C 1.216 175.752 174.600 -0.107 0.000 1.325 291 S CA -0.262 57.878 58.200 -0.100 0.000 1.002 291 S CB 0.901 64.079 63.200 -0.037 0.000 0.921 291 S HN 0.801 nan 8.310 nan 0.000 0.554 292 K N 1.013 121.348 120.400 -0.108 0.000 2.360 292 K HA -0.122 4.198 4.320 0.000 0.000 0.201 292 K C 0.550 177.108 176.600 -0.070 0.000 1.046 292 K CA 1.566 57.797 56.287 -0.094 0.000 0.940 292 K CB -0.497 31.933 32.500 -0.117 0.000 0.748 292 K HN 0.471 nan 8.250 nan 0.000 0.465 293 N N 0.958 119.618 118.700 -0.067 0.000 2.236 293 N HA 0.073 4.813 4.740 0.000 0.000 0.196 293 N C -0.628 174.867 175.510 -0.025 0.000 1.114 293 N CA -0.108 52.913 53.050 -0.048 0.000 0.859 293 N CB 0.543 38.995 38.487 -0.059 0.000 0.982 293 N HN -0.056 nan 8.380 nan 0.000 0.493 294 V N 2.354 122.251 119.914 -0.029 0.000 2.584 294 V HA -0.044 4.076 4.120 0.000 0.000 0.303 294 V C 0.873 177.000 176.094 0.056 0.000 1.035 294 V CA -0.289 62.010 62.300 -0.001 0.000 1.172 294 V CB 0.209 31.992 31.823 -0.066 0.000 0.896 294 V HN 0.054 nan 8.190 nan 0.000 0.486 295 V N 2.601 122.585 119.914 0.115 0.000 2.834 295 V HA 0.363 4.483 4.120 0.000 0.000 0.301 295 V C 1.089 177.298 176.094 0.192 0.000 1.066 295 V CA -0.193 62.181 62.300 0.123 0.000 1.052 295 V CB 1.309 33.197 31.823 0.109 0.000 1.021 295 V HN 0.875 nan 8.190 nan 0.000 0.480 296 D N 2.230 122.695 120.400 0.109 0.000 2.312 296 D HA -0.147 4.493 4.640 0.000 0.000 0.211 296 D C 0.921 177.227 176.300 0.009 0.000 0.964 296 D CA 1.316 55.371 54.000 0.092 0.000 0.877 296 D CB -0.536 40.282 40.800 0.030 0.000 0.924 296 D HN 0.771 nan 8.370 nan 0.000 0.515 297 N N 0.580 119.277 118.700 -0.005 0.000 2.328 297 N HA -0.034 4.706 4.740 0.000 0.000 0.247 297 N C 1.345 176.782 175.510 -0.122 0.000 1.165 297 N CA -0.675 52.303 53.050 -0.120 0.000 0.873 297 N CB -1.199 37.246 38.487 -0.071 0.000 1.125 297 N HN 0.535 nan 8.380 nan 0.000 0.513 298 W N 0.540 121.854 121.300 0.024 0.000 2.313 298 W HA -0.164 4.496 4.660 -0.000 0.000 0.293 298 W C 0.874 177.430 176.519 0.062 0.000 1.216 298 W CA 0.898 58.272 57.345 0.048 0.000 1.223 298 W CB -0.616 28.884 29.460 0.066 0.000 1.138 298 W HN 0.274 nan 8.180 nan 0.000 0.535 299 E N 1.549 121.278 120.200 -0.785 0.000 2.208 299 E HA -0.217 4.133 4.350 0.000 0.000 0.193 299 E C 2.307 178.771 176.600 -0.226 0.000 0.988 299 E CA 1.548 57.559 56.400 -0.649 0.000 0.828 299 E CB -0.165 28.907 29.700 -1.047 0.000 0.763 299 E HN 0.333 nan 8.360 nan 0.000 0.478 300 K N 0.127 120.408 120.400 -0.198 0.000 2.116 300 K HA -0.082 4.238 4.320 0.000 0.000 0.203 300 K C 1.792 178.353 176.600 -0.066 0.000 1.052 300 K CA 1.461 57.680 56.287 -0.113 0.000 0.952 300 K CB 0.300 32.738 32.500 -0.103 0.000 0.729 300 K HN 0.177 nan 8.250 nan 0.000 0.446 301 V N -1.947 117.960 119.914 -0.012 0.000 3.643 301 V HA 0.321 4.441 4.120 0.000 0.000 0.280 301 V C 0.199 176.318 176.094 0.041 0.000 1.351 301 V CA -0.709 61.596 62.300 0.008 0.000 1.073 301 V CB -0.316 31.526 31.823 0.032 0.000 0.863 301 V HN 0.181 nan 8.190 nan 0.000 0.436 302 c N 0.777 119.451 118.600 0.124 0.000 2.667 302 c HA 0.718 5.288 4.570 0.000 0.000 0.323 302 c C -2.589 171.596 174.090 0.159 0.000 1.214 302 c CA -1.235 55.196 56.329 0.170 0.000 1.721 302 c CB 1.772 44.477 42.510 0.324 0.000 2.275 302 c HN 0.311 nan 8.230 nan 0.000 0.491 303 P HA 0.296 nan 4.420 nan 0.000 0.271 303 P C 0.112 177.608 177.300 0.328 0.000 1.218 303 P CA 0.126 63.363 63.100 0.228 0.000 0.780 303 P CB 0.782 32.683 31.700 0.334 0.000 0.901 304 R N 1.365 121.996 120.500 0.218 0.000 4.528 304 R HA 0.175 4.515 4.340 0.000 0.000 0.121 304 R C -0.178 176.108 176.300 -0.023 0.000 0.727 304 R CA -0.099 55.969 56.100 -0.052 0.000 0.977 304 R CB 0.317 30.487 30.300 -0.217 0.000 1.506 304 R HN 0.247 nan 8.270 nan 0.000 0.428 305 K N 2.085 122.508 120.400 0.039 0.000 2.202 305 K HA 0.193 4.513 4.320 0.000 0.000 0.264 305 K C -0.560 176.132 176.600 0.153 0.000 1.010 305 K CA -0.380 55.946 56.287 0.065 0.000 0.940 305 K CB 0.582 33.111 32.500 0.048 0.000 0.983 305 K HN 0.244 nan 8.250 nan 0.000 0.475 306 N N 1.843 120.621 118.700 0.130 0.000 2.513 306 N HA 0.176 4.916 4.740 0.000 0.000 0.274 306 N C -0.302 175.272 175.510 0.106 0.000 1.189 306 N CA -0.197 52.932 53.050 0.130 0.000 0.975 306 N CB 0.791 39.349 38.487 0.118 0.000 1.157 306 N HN 0.275 nan 8.380 nan 0.000 0.465 307 L N 2.043 123.302 121.223 0.061 0.000 2.264 307 L HA 0.267 4.607 4.340 0.000 0.000 0.287 307 L C 0.801 177.692 176.870 0.036 0.000 1.039 307 L CA -0.481 54.393 54.840 0.057 0.000 0.829 307 L CB 0.653 42.713 42.059 0.003 0.000 1.211 307 L HN 0.249 nan 8.230 nan 0.000 0.427 308 Q N 3.008 122.846 119.800 0.064 0.000 2.373 308 Q HA 0.075 4.415 4.340 0.000 0.000 0.255 308 Q C 0.160 176.191 176.000 0.052 0.000 0.980 308 Q CA -0.121 55.719 55.803 0.061 0.000 0.882 308 Q CB 0.661 29.436 28.738 0.061 0.000 1.249 308 Q HN 0.538 nan 8.270 nan 0.000 0.438 309 N N -0.962 117.771 118.700 0.054 0.000 2.725 309 N HA -0.209 4.531 4.740 0.000 0.000 0.249 309 N C -1.313 174.223 175.510 0.044 0.000 1.103 309 N CA 1.160 54.243 53.050 0.054 0.000 0.707 309 N CB -1.080 37.435 38.487 0.046 0.000 1.043 309 N HN 0.610 nan 8.380 nan 0.000 0.553 310 A N -0.093 122.742 122.820 0.024 0.000 2.486 310 A HA 0.675 4.995 4.320 0.000 0.000 0.300 310 A C -0.415 177.106 177.584 -0.106 0.000 1.048 310 A CA -0.751 51.257 52.037 -0.048 0.000 0.696 310 A CB 2.065 21.018 19.000 -0.079 0.000 1.278 310 A HN 0.158 nan 8.150 nan 0.000 0.405 311 K N 2.153 122.447 120.400 -0.177 0.000 2.292 311 K HA 0.614 4.934 4.320 0.000 0.000 0.257 311 K C -1.265 175.192 176.600 -0.239 0.000 0.940 311 K CA -0.544 55.583 56.287 -0.266 0.000 0.811 311 K CB 0.853 33.093 32.500 -0.433 0.000 1.120 311 K HN 0.600 nan 8.250 nan 0.000 0.428 312 F N 1.730 121.609 119.950 -0.117 0.000 2.572 312 F HA 0.188 4.715 4.527 0.000 0.000 0.370 312 F C 1.359 176.986 175.800 -0.288 0.000 1.103 312 F CA 0.588 58.496 58.000 -0.155 0.000 1.286 312 F CB 0.925 39.964 39.000 0.065 0.000 1.105 312 F HN 0.657 nan 8.300 nan 0.000 0.583 313 G N 2.890 111.645 108.800 -0.075 0.000 3.022 313 G HA2 0.701 4.661 3.960 0.000 0.000 0.284 313 G HA3 0.701 4.661 3.960 0.000 0.000 0.284 313 G C -1.830 172.969 174.900 -0.168 0.000 1.375 313 G CA -0.928 44.060 45.100 -0.186 0.000 0.902 313 G HN 0.470 nan 8.290 nan 0.000 0.538 314 L N 0.601 121.738 121.223 -0.142 0.000 2.333 314 L HA 0.365 4.705 4.340 0.000 0.000 0.280 314 L C -0.581 176.299 176.870 0.016 0.000 1.004 314 L CA -0.745 54.052 54.840 -0.073 0.000 0.820 314 L CB 2.223 44.217 42.059 -0.109 0.000 1.247 314 L HN 0.575 nan 8.230 nan 0.000 0.416 315 W N 5.761 127.003 121.300 -0.098 0.000 2.485 315 W HA 0.394 5.054 4.660 0.000 0.000 0.315 315 W C -1.487 175.017 176.519 -0.025 0.000 1.304 315 W CA -0.159 57.161 57.345 -0.042 0.000 1.345 315 W CB 1.109 30.585 29.460 0.026 0.000 1.368 315 W HN 0.167 nan 8.180 nan 0.000 0.497 316 V N 7.081 126.729 119.914 -0.442 0.000 2.525 316 V HA 0.067 4.187 4.120 0.000 0.000 0.299 316 V C -0.195 175.602 176.094 -0.495 0.000 1.034 316 V CA -0.841 61.258 62.300 -0.335 0.000 0.863 316 V CB 1.630 33.326 31.823 -0.211 0.000 0.999 316 V HN 0.522 nan 8.190 nan 0.000 0.423 317 D N 4.400 124.601 120.400 -0.331 0.000 2.802 317 D HA -0.204 4.436 4.640 0.000 0.000 0.229 317 D C 1.297 177.386 176.300 -0.351 0.000 1.203 317 D CA 1.558 55.413 54.000 -0.242 0.000 0.712 317 D CB -0.744 39.964 40.800 -0.153 0.000 0.973 317 D HN 1.484 nan 8.370 nan 0.000 0.407 318 G N 0.817 109.315 108.800 -0.502 0.000 2.162 318 G HA2 -0.342 3.618 3.960 0.000 0.000 0.260 318 G HA3 -0.342 3.618 3.960 0.000 0.000 0.260 318 G C 0.122 174.563 174.900 -0.765 0.000 0.976 318 G CA 0.739 45.630 45.100 -0.348 0.000 0.655 318 G HN 0.945 nan 8.290 nan 0.000 0.533 319 N N -2.300 115.621 118.700 -1.298 0.000 2.494 319 N HA 0.490 5.230 4.740 0.000 0.000 0.270 319 N C -0.562 174.427 175.510 -0.867 0.000 1.285 319 N CA -0.605 51.862 53.050 -0.971 0.000 0.812 319 N CB 1.371 39.639 38.487 -0.364 0.000 1.557 319 N HN 0.334 nan 8.380 nan 0.000 0.487 320 c N 1.657 120.094 118.600 -0.273 0.000 2.349 320 c HA 0.308 4.878 4.570 0.000 0.000 0.348 320 c C -0.063 173.940 174.090 -0.145 0.000 1.223 320 c CA -0.144 56.142 56.329 -0.071 0.000 1.746 320 c CB -1.440 41.081 42.510 0.019 0.000 2.360 320 c HN 0.588 nan 8.230 nan 0.000 0.533 321 E N 3.060 123.160 120.200 -0.166 0.000 2.250 321 E HA 0.270 4.620 4.350 0.000 0.000 0.265 321 E C -0.452 176.050 176.600 -0.164 0.000 1.033 321 E CA -0.501 55.803 56.400 -0.159 0.000 0.888 321 E CB 0.980 30.584 29.700 -0.160 0.000 1.151 321 E HN 0.643 nan 8.360 nan 0.000 0.412 322 D N 0.972 121.275 120.400 -0.161 0.000 2.399 322 D HA 0.115 4.755 4.640 0.000 0.000 0.241 322 D C 0.181 176.354 176.300 -0.210 0.000 1.133 322 D CA 0.048 53.933 54.000 -0.192 0.000 0.890 322 D CB 0.630 41.331 40.800 -0.165 0.000 1.201 322 D HN 0.244 nan 8.370 nan 0.000 0.432 323 I N 4.397 124.787 120.570 -0.300 0.000 2.668 323 I HA -0.071 4.099 4.170 0.000 0.000 0.285 323 I C -0.749 175.249 176.117 -0.198 0.000 1.168 323 I CA -0.916 60.177 61.300 -0.344 0.000 1.424 323 I CB 0.545 38.119 38.000 -0.709 0.000 1.377 323 I HN 0.330 nan 8.210 nan 0.000 0.560 324 P HA -0.179 nan 4.420 nan 0.000 0.216 324 P C 0.210 177.543 177.300 0.054 0.000 1.153 324 P CA 1.506 64.589 63.100 -0.030 0.000 0.848 324 P CB 0.106 31.800 31.700 -0.011 0.000 0.787 325 H N 0.256 119.307 119.070 -0.032 0.000 2.685 325 H HA 0.477 5.033 4.556 0.000 0.000 0.307 325 H C -0.864 174.523 175.328 0.097 0.000 1.017 325 H CA -0.932 55.137 56.048 0.036 0.000 1.237 325 H CB 0.575 30.377 29.762 0.067 0.000 1.409 325 H HN -0.167 nan 8.280 nan 0.000 0.488 326 V N 2.463 122.243 119.914 -0.224 0.000 2.962 326 V HA 0.636 4.756 4.120 0.000 0.000 0.313 326 V C -0.667 175.303 176.094 -0.207 0.000 1.099 326 V CA -1.054 61.194 62.300 -0.086 0.000 0.971 326 V CB 2.371 34.228 31.823 0.056 0.000 1.028 326 V HN 0.757 nan 8.190 nan 0.000 0.430 327 N N 1.728 120.379 118.700 -0.081 0.000 2.362 327 N HA 0.535 5.275 4.740 0.000 0.000 0.298 327 N C -1.117 174.219 175.510 -0.290 0.000 1.048 327 N CA -0.577 52.349 53.050 -0.206 0.000 0.858 327 N CB 1.994 40.423 38.487 -0.096 0.000 1.218 327 N HN 0.967 nan 8.380 nan 0.000 0.488 328 E N 2.452 122.327 120.200 -0.541 0.000 2.171 328 E HA 0.444 4.794 4.350 0.000 0.000 0.271 328 E C -1.390 174.728 176.600 -0.803 0.000 0.916 328 E CA -0.478 55.670 56.400 -0.420 0.000 0.774 328 E CB 0.793 30.381 29.700 -0.187 0.000 1.128 328 E HN 0.327 nan 8.360 nan 0.000 0.403 329 F N 3.730 123.714 119.950 0.057 0.000 2.576 329 F HA 0.433 4.960 4.527 -0.000 0.000 0.313 329 F C -2.122 173.717 175.800 0.065 0.000 1.078 329 F CA -2.437 55.589 58.000 0.044 0.000 0.921 329 F CB 1.763 40.780 39.000 0.029 0.000 1.232 329 F HN 0.310 nan 8.300 nan 0.000 0.459 330 P HA 0.340 nan 4.420 nan 0.000 0.271 330 P C -1.274 176.134 177.300 0.180 0.000 1.216 330 P CA -0.050 63.151 63.100 0.167 0.000 0.771 330 P CB 1.153 32.921 31.700 0.114 0.000 0.864 331 A N 3.959 126.899 122.820 0.200 0.000 2.466 331 A HA 0.371 4.691 4.320 0.000 0.000 0.284 331 A C 1.006 178.703 177.584 0.188 0.000 1.049 331 A CA -0.623 51.505 52.037 0.152 0.000 0.760 331 A CB 0.479 19.550 19.000 0.119 0.000 1.274 331 A HN 0.429 nan 8.150 nan 0.000 0.412 332 I N 0.526 121.160 120.570 0.107 0.000 2.394 332 I HA -0.076 4.094 4.170 0.000 0.000 0.251 332 I C 0.669 176.876 176.117 0.151 0.000 1.136 332 I CA 1.427 62.799 61.300 0.120 0.000 1.425 332 I CB -0.356 37.688 38.000 0.073 0.000 1.079 332 I HN 0.836 nan 8.210 nan 0.000 0.425 333 D N -1.397 119.032 120.400 0.048 0.000 2.664 333 D HA 0.154 4.794 4.640 0.000 0.000 0.292 333 D C 0.421 176.432 176.300 -0.482 0.000 1.214 333 D CA -0.744 53.245 54.000 -0.018 0.000 0.932 333 D CB 1.058 41.887 40.800 0.048 0.000 1.420 333 D HN -0.207 nan 8.370 nan 0.000 0.471 334 L N -0.150 120.837 121.223 -0.395 0.000 2.012 334 L HA 0.031 4.371 4.340 0.000 0.000 0.210 334 L C 1.949 178.673 176.870 -0.243 0.000 1.073 334 L CA 1.617 56.176 54.840 -0.468 0.000 0.748 334 L CB -0.895 41.121 42.059 -0.071 0.000 0.891 334 L HN 0.562 nan 8.230 nan 0.000 0.431 335 F N 0.699 120.537 119.950 -0.188 0.000 2.063 335 F HA -0.291 4.236 4.527 0.000 0.000 0.298 335 F C 2.394 178.100 175.800 -0.156 0.000 1.109 335 F CA 2.250 60.168 58.000 -0.138 0.000 1.212 335 F CB -0.314 38.623 39.000 -0.104 0.000 0.973 335 F HN 0.203 nan 8.300 nan 0.000 0.480 336 E N -0.435 119.648 120.200 -0.195 0.000 2.110 336 E HA -0.241 4.109 4.350 0.000 0.000 0.193 336 E C 2.522 178.953 176.600 -0.282 0.000 0.988 336 E CA 1.272 57.526 56.400 -0.243 0.000 0.804 336 E CB -1.367 28.287 29.700 -0.076 0.000 0.745 336 E HN 0.584 nan 8.360 nan 0.000 0.458 337 c N 1.808 120.215 118.600 -0.323 0.000 2.432 337 c HA -0.067 4.503 4.570 0.000 0.000 0.277 337 c C 2.538 176.523 174.090 -0.174 0.000 1.249 337 c CA 1.073 57.269 56.329 -0.221 0.000 1.725 337 c CB -1.169 41.163 42.510 -0.298 0.000 2.028 337 c HN 0.448 nan 8.230 nan 0.000 0.477 338 N N 0.393 118.957 118.700 -0.227 0.000 2.166 338 N HA -0.194 4.546 4.740 0.000 0.000 0.186 338 N C 1.898 177.275 175.510 -0.222 0.000 1.019 338 N CA 1.517 54.461 53.050 -0.176 0.000 0.856 338 N CB -0.395 37.993 38.487 -0.165 0.000 0.993 338 N HN 0.609 nan 8.380 nan 0.000 0.426 339 K N 0.614 120.765 120.400 -0.416 0.000 2.032 339 K HA -0.076 4.244 4.320 0.000 0.000 0.209 339 K C 2.281 178.785 176.600 -0.160 0.000 1.048 339 K CA 1.019 57.084 56.287 -0.371 0.000 0.927 339 K CB -0.055 32.110 32.500 -0.558 0.000 0.712 339 K HN 0.156 nan 8.250 nan 0.000 0.441 340 L N -0.101 121.012 121.223 -0.183 0.000 2.027 340 L HA -0.185 4.155 4.340 0.000 0.000 0.206 340 L C 2.268 179.047 176.870 -0.150 0.000 1.074 340 L CA 0.826 55.553 54.840 -0.189 0.000 0.745 340 L CB -0.339 41.580 42.059 -0.234 0.000 0.898 340 L HN 0.038 nan 8.230 nan 0.000 0.433 341 V N -0.409 119.453 119.914 -0.086 0.000 2.287 341 V HA -0.337 3.783 4.120 0.000 0.000 0.248 341 V C 2.249 178.308 176.094 -0.059 0.000 1.053 341 V CA 2.040 64.309 62.300 -0.052 0.000 1.027 341 V CB -0.637 31.178 31.823 -0.012 0.000 0.646 341 V HN 0.342 nan 8.190 nan 0.000 0.447 342 F N 1.314 121.161 119.950 -0.171 0.000 2.069 342 F HA -0.229 4.298 4.527 0.000 0.000 0.298 342 F C 2.429 178.131 175.800 -0.164 0.000 1.113 342 F CA 2.266 60.163 58.000 -0.172 0.000 1.214 342 F CB -0.377 38.516 39.000 -0.179 0.000 0.978 342 F HN 0.220 nan 8.300 nan 0.000 0.474 343 E N 0.131 120.252 120.200 -0.132 0.000 2.130 343 E HA -0.242 4.108 4.350 0.000 0.000 0.196 343 E C 2.045 178.485 176.600 -0.267 0.000 0.998 343 E CA 1.724 57.993 56.400 -0.218 0.000 0.806 343 E CB -0.368 29.245 29.700 -0.145 0.000 0.738 343 E HN 0.471 nan 8.360 nan 0.000 0.459 344 L N 0.900 121.988 121.223 -0.224 0.000 2.592 344 L HA 0.071 4.411 4.340 0.000 0.000 0.227 344 L C 1.178 177.986 176.870 -0.103 0.000 1.127 344 L CA -0.470 54.271 54.840 -0.166 0.000 0.884 344 L CB 0.063 42.022 42.059 -0.167 0.000 1.065 344 L HN 0.016 nan 8.230 nan 0.000 0.457 345 S N 0.446 116.015 115.700 -0.218 0.000 2.617 345 S HA 0.483 4.953 4.470 0.000 0.000 0.259 345 S C 0.661 175.134 174.600 -0.210 0.000 1.301 345 S CA -0.454 57.608 58.200 -0.230 0.000 0.984 345 S CB 1.075 64.077 63.200 -0.329 0.000 0.954 345 S HN 0.153 nan 8.310 nan 0.000 0.572 346 A N 1.022 123.729 122.820 -0.189 0.000 2.598 346 A HA 0.396 4.716 4.320 0.000 0.000 0.239 346 A C 0.509 178.002 177.584 -0.153 0.000 1.032 346 A CA 0.462 52.422 52.037 -0.129 0.000 0.760 346 A CB -0.786 18.154 19.000 -0.101 0.000 0.946 346 A HN 1.238 nan 8.150 nan 0.000 0.512 347 S N 0.801 116.432 115.700 -0.116 0.000 2.547 347 S HA 0.508 4.978 4.470 0.000 0.000 0.281 347 S C -0.592 173.955 174.600 -0.088 0.000 1.118 347 S CA -0.752 57.369 58.200 -0.131 0.000 0.947 347 S CB 1.217 64.327 63.200 -0.150 0.000 1.053 347 S HN 0.587 nan 8.310 nan 0.000 0.482 348 D N 2.349 122.697 120.400 -0.087 0.000 2.368 348 D HA 0.141 4.781 4.640 0.000 0.000 0.218 348 D C 0.287 176.544 176.300 -0.071 0.000 1.112 348 D CA 0.047 54.013 54.000 -0.057 0.000 0.834 348 D CB 0.386 41.154 40.800 -0.053 0.000 0.953 348 D HN 0.518 nan 8.370 nan 0.000 0.505 349 Q N 1.744 121.476 119.800 -0.113 0.000 2.364 349 Q HA 0.192 4.532 4.340 0.000 0.000 0.267 349 Q C -2.454 173.385 176.000 -0.268 0.000 0.999 349 Q CA -1.245 54.456 55.803 -0.170 0.000 0.886 349 Q CB 0.791 29.437 28.738 -0.152 0.000 1.243 349 Q HN -0.112 nan 8.270 nan 0.000 0.415 350 P HA -0.023 nan 4.420 nan 0.000 0.266 350 P C -0.572 176.494 177.300 -0.389 0.000 1.195 350 P CA 0.262 62.838 63.100 -0.873 0.000 0.768 350 P CB 0.682 31.825 31.700 -0.927 0.000 0.838 351 K N 1.032 121.304 120.400 -0.214 0.000 2.276 351 K HA 0.079 4.399 4.320 0.000 0.000 0.198 351 K C 1.093 177.672 176.600 -0.035 0.000 1.052 351 K CA 0.711 56.964 56.287 -0.056 0.000 0.984 351 K CB 0.350 32.874 32.500 0.040 0.000 0.836 351 K HN 0.533 nan 8.250 nan 0.000 0.490 352 Q N -0.268 119.539 119.800 0.011 0.000 2.309 352 Q HA 0.611 4.951 4.340 0.000 0.000 0.264 352 Q C -0.866 175.114 176.000 -0.034 0.000 1.008 352 Q CA -0.675 55.138 55.803 0.017 0.000 0.853 352 Q CB 0.695 29.481 28.738 0.080 0.000 1.314 352 Q HN 0.370 nan 8.270 nan 0.000 0.448 353 Y N -0.759 119.511 120.300 -0.050 0.000 2.598 353 Y HA 0.568 5.118 4.550 0.000 0.000 0.333 353 Y C -0.503 175.355 175.900 -0.071 0.000 1.196 353 Y CA -1.218 56.834 58.100 -0.081 0.000 1.145 353 Y CB 0.384 38.769 38.460 -0.126 0.000 1.349 353 Y HN 0.862 nan 8.280 nan 0.000 0.469 354 E N 1.136 121.296 120.200 -0.067 0.000 2.416 354 E HA 0.351 4.701 4.350 0.000 0.000 0.254 354 E C 1.521 178.039 176.600 -0.137 0.000 1.241 354 E CA 0.648 56.995 56.400 -0.089 0.000 0.969 354 E CB 0.991 30.652 29.700 -0.063 0.000 0.999 354 E HN 1.182 nan 8.360 nan 0.000 0.481 355 Q N 1.364 121.017 119.800 -0.245 0.000 2.172 355 Q HA -0.077 4.263 4.340 0.000 0.000 0.200 355 Q C 0.696 176.481 176.000 -0.358 0.000 0.964 355 Q CA 1.488 57.081 55.803 -0.351 0.000 0.855 355 Q CB -0.472 27.976 28.738 -0.483 0.000 0.918 355 Q HN 0.426 nan 8.270 nan 0.000 0.444 356 H N -1.817 117.248 119.070 -0.008 0.000 2.616 356 H HA 0.513 5.069 4.556 0.000 0.000 0.353 356 H C -0.435 174.889 175.328 -0.007 0.000 1.170 356 H CA -1.599 54.446 56.048 -0.006 0.000 1.212 356 H CB 0.975 30.738 29.762 0.000 0.000 1.653 356 H HN 0.321 nan 8.280 nan 0.000 0.537 357 L N 1.987 123.282 121.223 0.120 0.000 2.490 357 L HA 0.060 4.400 4.340 0.000 0.000 0.274 357 L C 0.508 177.421 176.870 0.072 0.000 1.201 357 L CA 0.449 55.321 54.840 0.053 0.000 0.869 357 L CB 0.416 42.478 42.059 0.006 0.000 1.123 357 L HN 0.816 nan 8.230 nan 0.000 0.484 358 T N -1.391 113.204 114.554 0.069 0.000 2.883 358 T HA 0.258 4.608 4.350 0.000 0.000 0.296 358 T C 0.450 175.218 174.700 0.113 0.000 1.117 358 T CA -0.896 61.269 62.100 0.108 0.000 1.006 358 T CB 1.641 70.603 68.868 0.157 0.000 1.191 358 T HN 0.463 nan 8.240 nan 0.000 0.508 359 D N -0.254 120.231 120.400 0.142 0.000 2.149 359 D HA -0.073 4.567 4.640 0.000 0.000 0.198 359 D C 1.338 177.787 176.300 0.248 0.000 0.990 359 D CA 1.338 55.432 54.000 0.157 0.000 0.839 359 D CB -0.319 40.569 40.800 0.147 0.000 0.948 359 D HN 0.593 nan 8.370 nan 0.000 0.460 360 Y N 2.051 122.437 120.300 0.144 0.000 2.145 360 Y HA -0.171 4.379 4.550 -0.000 0.000 0.286 360 Y C 1.986 177.961 175.900 0.125 0.000 1.145 360 Y CA 1.294 59.488 58.100 0.157 0.000 1.148 360 Y CB -0.120 38.459 38.460 0.198 0.000 0.981 360 Y HN -0.118 nan 8.280 nan 0.000 0.507 361 E N 0.520 120.737 120.200 0.028 0.000 2.110 361 E HA -0.193 4.157 4.350 0.000 0.000 0.193 361 E C 2.113 178.729 176.600 0.027 0.000 0.988 361 E CA 1.293 57.646 56.400 -0.079 0.000 0.804 361 E CB -0.291 29.388 29.700 -0.035 0.000 0.745 361 E HN 0.525 nan 8.360 nan 0.000 0.458 362 K N 0.508 120.969 120.400 0.101 0.000 2.032 362 K HA -0.086 4.234 4.320 0.000 0.000 0.209 362 K C 2.347 179.164 176.600 0.362 0.000 1.048 362 K CA 1.089 57.511 56.287 0.225 0.000 0.927 362 K CB -0.225 32.297 32.500 0.037 0.000 0.712 362 K HN 0.089 nan 8.250 nan 0.000 0.441 363 I N 1.379 122.107 120.570 0.263 0.000 2.226 363 I HA -0.296 3.874 4.170 0.000 0.000 0.245 363 I C 2.026 178.252 176.117 0.182 0.000 1.100 363 I CA 1.367 62.837 61.300 0.284 0.000 1.374 363 I CB -0.165 37.991 38.000 0.261 0.000 1.057 363 I HN 0.134 nan 8.210 nan 0.000 0.413 364 K N 0.510 120.940 120.400 0.049 0.000 2.280 364 K HA -0.158 4.162 4.320 0.000 0.000 0.202 364 K C 1.618 178.199 176.600 -0.032 0.000 1.047 364 K CA 1.068 57.331 56.287 -0.038 0.000 0.942 364 K CB -0.101 32.260 32.500 -0.231 0.000 0.739 364 K HN 0.427 nan 8.250 nan 0.000 0.457 365 E N -0.556 119.676 120.200 0.054 0.000 2.478 365 E HA 0.001 4.351 4.350 0.000 0.000 0.194 365 E C 0.717 177.339 176.600 0.037 0.000 1.045 365 E CA 0.314 56.750 56.400 0.060 0.000 0.868 365 E CB 0.510 30.319 29.700 0.183 0.000 0.885 365 E HN 0.486 nan 8.360 nan 0.000 0.505 366 G N 0.907 109.769 108.800 0.103 0.000 2.163 366 G HA2 -0.235 3.725 3.960 0.000 0.000 0.213 366 G HA3 -0.235 3.725 3.960 0.000 0.000 0.213 366 G C -0.044 174.886 174.900 0.050 0.000 0.991 366 G CA -0.519 44.630 45.100 0.082 0.000 0.653 366 G HN 0.134 nan 8.290 nan 0.000 0.518 367 F N 0.228 120.277 119.950 0.164 0.000 2.410 367 F HA 0.573 5.100 4.527 -0.000 0.000 0.334 367 F C 1.522 177.352 175.800 0.049 0.000 1.134 367 F CA 0.840 58.903 58.000 0.104 0.000 1.227 367 F CB 1.369 40.432 39.000 0.106 0.000 1.194 367 F HN 0.034 nan 8.300 nan 0.000 0.571 368 K N 0.415 120.852 120.400 0.061 0.000 2.493 368 K HA 0.231 4.551 4.320 0.000 0.000 0.201 368 K C -0.586 175.855 176.600 -0.265 0.000 1.355 368 K CA 0.061 56.108 56.287 -0.400 0.000 0.953 368 K CB 0.409 32.456 32.500 -0.754 0.000 1.316 368 K HN 0.687 nan 8.250 nan 0.000 0.522 369 N N -0.115 118.518 118.700 -0.111 0.000 2.240 369 N HA 0.214 4.954 4.740 0.000 0.000 0.302 369 N C -1.574 173.947 175.510 0.017 0.000 1.106 369 N CA -0.786 52.235 53.050 -0.048 0.000 0.778 369 N CB 2.314 40.785 38.487 -0.027 0.000 1.431 369 N HN -0.181 nan 8.380 nan 0.000 0.479 370 K N 0.056 120.459 120.400 0.004 0.000 2.261 370 K HA 0.426 4.746 4.320 0.000 0.000 0.242 370 K C -0.742 175.849 176.600 -0.014 0.000 1.083 370 K CA -0.911 55.365 56.287 -0.019 0.000 0.880 370 K CB 1.154 33.635 32.500 -0.032 0.000 1.353 370 K HN 0.730 nan 8.250 nan 0.000 0.486 371 N N 1.294 119.975 118.700 -0.031 0.000 2.328 371 N HA 0.048 4.788 4.740 0.000 0.000 0.290 371 N C -0.078 175.419 175.510 -0.021 0.000 1.355 371 N CA 1.236 54.266 53.050 -0.032 0.000 1.009 371 N CB -0.552 37.911 38.487 -0.040 0.000 1.426 371 N HN 1.014 nan 8.380 nan 0.000 0.488 372 A N 1.885 124.695 122.820 -0.016 0.000 2.791 372 A HA -0.121 4.199 4.320 0.000 0.000 0.292 372 A C 0.453 178.034 177.584 -0.004 0.000 1.487 372 A CA 1.032 53.061 52.037 -0.013 0.000 0.760 372 A CB -2.149 16.839 19.000 -0.021 0.000 1.031 372 A HN 1.312 nan 8.150 nan 0.000 0.503 373 S N -1.185 114.517 115.700 0.003 0.000 2.615 373 S HA 0.782 5.252 4.470 0.000 0.000 0.268 373 S C -0.397 174.210 174.600 0.012 0.000 1.146 373 S CA -0.593 57.612 58.200 0.009 0.000 0.818 373 S CB 0.753 63.959 63.200 0.011 0.000 1.111 373 S HN 0.977 nan 8.310 nan 0.000 0.465 374 M N 1.811 121.425 119.600 0.023 0.000 2.241 374 M HA 0.402 4.882 4.480 0.000 0.000 0.335 374 M C -0.043 176.311 176.300 0.090 0.000 1.122 374 M CA -0.147 55.174 55.300 0.035 0.000 1.164 374 M CB -0.218 32.438 32.600 0.093 0.000 1.459 374 M HN 0.666 nan 8.290 nan 0.000 0.461 375 I N 2.204 122.861 120.570 0.144 0.000 2.496 375 I HA 0.158 4.328 4.170 0.000 0.000 0.285 375 I C 0.453 176.719 176.117 0.249 0.000 1.080 375 I CA 0.143 61.560 61.300 0.195 0.000 1.404 375 I CB 0.270 38.409 38.000 0.232 0.000 1.403 375 I HN 0.495 nan 8.210 nan 0.000 0.539 376 K N 3.894 124.379 120.400 0.142 0.000 2.395 376 K HA 0.697 5.017 4.320 0.000 0.000 0.247 376 K C -1.024 175.615 176.600 0.065 0.000 0.973 376 K CA -0.848 55.489 56.287 0.083 0.000 0.828 376 K CB 2.393 34.919 32.500 0.044 0.000 1.272 376 K HN 0.532 nan 8.250 nan 0.000 0.439 377 S N 0.097 115.809 115.700 0.021 0.000 2.626 377 S HA 0.370 4.840 4.470 0.000 0.000 0.275 377 S C -0.026 174.488 174.600 -0.143 0.000 1.175 377 S CA -0.328 57.867 58.200 -0.007 0.000 0.982 377 S CB 1.444 64.736 63.200 0.154 0.000 1.093 377 S HN 0.707 nan 8.310 nan 0.000 0.472 378 A N 3.763 126.393 122.820 -0.318 0.000 2.125 378 A HA 0.133 4.453 4.320 0.000 0.000 0.219 378 A C 1.125 178.426 177.584 -0.471 0.000 1.156 378 A CA 1.135 52.918 52.037 -0.422 0.000 0.671 378 A CB -0.720 17.950 19.000 -0.551 0.000 0.794 378 A HN 0.834 nan 8.150 nan 0.000 0.459 379 F N -0.434 119.349 119.950 -0.277 0.000 2.710 379 F HA 0.222 4.749 4.527 0.000 0.000 0.298 379 F C 0.576 176.081 175.800 -0.492 0.000 1.137 379 F CA -0.195 57.512 58.000 -0.488 0.000 1.444 379 F CB -0.061 38.420 39.000 -0.864 0.000 1.111 379 F HN -0.005 nan 8.300 nan 0.000 0.580 380 L N 1.845 122.983 121.223 -0.141 0.000 2.367 380 L HA 0.201 4.541 4.340 0.000 0.000 0.275 380 L C -1.597 175.274 176.870 0.003 0.000 1.129 380 L CA -1.940 52.916 54.840 0.026 0.000 0.839 380 L CB -0.074 42.028 42.059 0.071 0.000 1.133 380 L HN -0.107 nan 8.230 nan 0.000 0.453 389 R N 0.700 121.072 120.500 -0.213 0.000 2.117 389 R HA -0.198 4.142 4.340 0.000 0.000 0.243 389 R C 1.013 177.225 176.300 -0.148 0.000 1.143 389 R CA 1.422 57.383 56.100 -0.232 0.000 0.968 389 R CB -1.056 29.013 30.300 -0.384 0.000 0.863 389 R HN 0.392 nan 8.270 nan 0.000 0.444 390 Y N 1.388 121.665 120.300 -0.038 0.000 2.583 390 Y HA 0.143 4.693 4.550 0.000 0.000 0.293 390 Y C 0.549 176.387 175.900 -0.104 0.000 1.157 390 Y CA -0.274 57.789 58.100 -0.061 0.000 1.315 390 Y CB 0.221 38.647 38.460 -0.057 0.000 1.021 390 Y HN -0.053 nan 8.280 nan 0.000 0.536 391 K N 0.839 121.210 120.400 -0.049 0.000 2.276 391 K HA 0.088 4.408 4.320 0.000 0.000 0.285 391 K C 1.056 177.474 176.600 -0.303 0.000 1.062 391 K CA 0.187 56.321 56.287 -0.255 0.000 0.918 391 K CB 1.325 33.516 32.500 -0.515 0.000 1.055 391 K HN 0.095 nan 8.250 nan 0.000 0.477 392 S N 2.307 117.883 115.700 -0.205 0.000 2.436 392 S HA -0.144 4.326 4.470 0.000 0.000 0.228 392 S C 0.648 175.237 174.600 -0.018 0.000 1.014 392 S CA 0.417 58.565 58.200 -0.086 0.000 0.950 392 S CB -0.292 62.879 63.200 -0.049 0.000 0.784 392 S HN 0.793 nan 8.310 nan 0.000 0.504 393 H N 0.979 120.055 119.070 0.011 0.000 2.861 393 H HA -0.172 4.384 4.556 -0.000 0.000 0.289 393 H C 1.332 176.673 175.328 0.023 0.000 1.176 393 H CA 1.028 57.080 56.048 0.008 0.000 1.146 393 H CB -1.908 27.861 29.762 0.012 0.000 1.330 393 H HN 0.973 nan 8.280 nan 0.000 0.379 394 G N -0.518 108.338 108.800 0.092 0.000 2.194 394 G HA2 -0.282 3.678 3.960 0.000 0.000 0.236 394 G HA3 -0.282 3.678 3.960 0.000 0.000 0.236 394 G C 0.281 175.209 174.900 0.045 0.000 0.987 394 G CA 0.259 45.412 45.100 0.088 0.000 0.635 394 G HN 0.432 nan 8.290 nan 0.000 0.520 395 K N 1.002 121.437 120.400 0.058 0.000 2.349 395 K HA 0.543 4.863 4.320 0.000 0.000 0.288 395 K C 0.715 177.310 176.600 -0.009 0.000 1.058 395 K CA 0.720 57.037 56.287 0.051 0.000 0.953 395 K CB 1.050 33.589 32.500 0.065 0.000 0.997 395 K HN 0.823 nan 8.250 nan 0.000 0.477 396 G N 1.729 110.503 108.800 -0.042 0.000 2.323 396 G HA2 0.031 3.991 3.960 0.000 0.000 0.291 396 G HA3 0.031 3.991 3.960 0.000 0.000 0.291 396 G C -1.813 173.001 174.900 -0.144 0.000 1.278 396 G CA -0.917 44.133 45.100 -0.082 0.000 0.860 396 G HN 0.437 nan 8.290 nan 0.000 0.504 397 Y N 2.181 122.452 120.300 -0.049 0.000 2.636 397 Y HA 0.261 4.811 4.550 -0.000 0.000 0.334 397 Y C 1.506 177.280 175.900 -0.210 0.000 1.286 397 Y CA -0.370 57.711 58.100 -0.032 0.000 1.688 397 Y CB 0.300 38.763 38.460 0.005 0.000 1.662 397 Y HN 0.332 nan 8.280 nan 0.000 0.465 398 N N 0.469 118.932 118.700 -0.395 0.000 2.325 398 N HA -0.013 4.727 4.740 0.000 0.000 0.182 398 N C -0.362 174.664 175.510 -0.807 0.000 1.088 398 N CA 0.390 52.959 53.050 -0.802 0.000 0.879 398 N CB 0.433 37.991 38.487 -1.549 0.000 0.983 398 N HN 0.449 nan 8.380 nan 0.000 0.471 399 W N 0.390 121.461 121.300 -0.382 0.000 2.781 399 W HA 0.670 5.330 4.660 -0.000 0.000 0.345 399 W C 0.177 176.423 176.519 -0.456 0.000 1.085 399 W CA -0.925 56.113 57.345 -0.510 0.000 1.198 399 W CB 1.748 30.545 29.460 -1.106 0.000 1.423 399 W HN -0.230 nan 8.180 nan 0.000 0.532 400 G N 1.058 110.002 108.800 0.241 0.000 2.706 400 G HA2 0.413 4.373 3.960 0.000 0.000 0.297 400 G HA3 0.413 4.373 3.960 0.000 0.000 0.297 400 G C -1.781 173.442 174.900 0.540 0.000 1.403 400 G CA -0.936 44.376 45.100 0.353 0.000 0.954 400 G HN 0.460 nan 8.290 nan 0.000 0.500 401 N N 0.310 119.344 118.700 0.558 0.000 2.476 401 N HA 0.301 5.041 4.740 0.000 0.000 0.257 401 N C -1.559 174.270 175.510 0.532 0.000 0.970 401 N CA -0.574 52.764 53.050 0.479 0.000 0.938 401 N CB 2.011 40.706 38.487 0.346 0.000 1.144 401 N HN 0.495 nan 8.380 nan 0.000 0.500 402 Y N 3.045 123.525 120.300 0.299 0.000 2.383 402 Y HA 0.224 4.774 4.550 -0.000 0.000 0.344 402 Y C -0.208 175.661 175.900 -0.051 0.000 0.986 402 Y CA -1.021 57.168 58.100 0.148 0.000 1.175 402 Y CB 0.292 38.804 38.460 0.088 0.000 1.152 402 Y HN 0.446 nan 8.280 nan 0.000 0.511 403 N N 4.264 122.530 118.700 -0.723 0.000 2.415 403 N HA -0.025 4.715 4.740 0.000 0.000 0.250 403 N C 0.973 175.792 175.510 -1.152 0.000 1.127 403 N CA 0.658 53.009 53.050 -1.166 0.000 0.945 403 N CB 1.022 38.962 38.487 -0.911 0.000 1.196 403 N HN 0.902 nan 8.380 nan 0.000 0.499 404 T N 0.574 114.577 114.554 -0.919 0.000 2.929 404 T HA -0.054 4.296 4.350 0.000 0.000 0.271 404 T C 1.046 175.529 174.700 -0.362 0.000 1.085 404 T CA 0.927 62.656 62.100 -0.618 0.000 1.125 404 T CB 0.144 68.873 68.868 -0.232 0.000 0.874 404 T HN 0.340 nan 8.240 nan 0.000 0.494 405 E N 1.667 121.657 120.200 -0.349 0.000 2.122 405 E HA -0.005 4.345 4.350 0.000 0.000 0.190 405 E C 2.505 178.999 176.600 -0.176 0.000 0.977 405 E CA 1.703 57.979 56.400 -0.207 0.000 0.820 405 E CB -0.587 29.007 29.700 -0.175 0.000 0.770 405 E HN 0.856 nan 8.360 nan 0.000 0.462 406 T N -2.370 112.048 114.554 -0.227 0.000 3.060 406 T HA 0.083 4.433 4.350 0.000 0.000 0.249 406 T C 0.507 175.135 174.700 -0.119 0.000 1.079 406 T CA -0.083 61.929 62.100 -0.145 0.000 1.013 406 T CB 0.109 68.902 68.868 -0.126 0.000 0.975 406 T HN 0.029 nan 8.240 nan 0.000 0.518 407 Q N 0.929 120.610 119.800 -0.199 0.000 2.463 407 Q HA -0.115 4.225 4.340 0.000 0.000 0.299 407 Q C -1.022 175.028 176.000 0.084 0.000 1.353 407 Q CA 0.434 56.212 55.803 -0.041 0.000 0.828 407 Q CB -0.847 27.941 28.738 0.083 0.000 1.157 407 Q HN 0.451 nan 8.270 nan 0.000 0.436 408 K N 0.381 120.771 120.400 -0.016 0.000 2.345 408 K HA 0.465 4.785 4.320 0.000 0.000 0.255 408 K C -0.581 176.163 176.600 0.240 0.000 0.934 408 K CA -0.630 55.723 56.287 0.109 0.000 0.801 408 K CB 2.180 34.698 32.500 0.031 0.000 1.137 408 K HN 0.257 nan 8.250 nan 0.000 0.424 409 c N 3.192 122.006 118.600 0.358 0.000 2.273 409 c HA 0.328 4.898 4.570 0.000 0.000 0.328 409 c C -0.221 174.088 174.090 0.365 0.000 1.275 409 c CA -0.347 56.235 56.329 0.422 0.000 1.704 409 c CB -0.653 42.069 42.510 0.354 0.000 2.326 409 c HN 0.704 nan 8.230 nan 0.000 0.517 410 E N 5.879 126.300 120.200 0.369 0.000 2.092 410 E HA 0.489 4.839 4.350 0.000 0.000 0.271 410 E C -0.768 176.104 176.600 0.454 0.000 0.919 410 E CA -0.004 56.599 56.400 0.338 0.000 0.760 410 E CB 1.160 31.044 29.700 0.306 0.000 1.106 410 E HN 0.650 nan 8.360 nan 0.000 0.408 411 I N 4.456 125.284 120.570 0.429 0.000 2.474 411 I HA 0.511 4.681 4.170 0.000 0.000 0.294 411 I C -0.475 175.968 176.117 0.545 0.000 1.005 411 I CA -0.974 60.577 61.300 0.419 0.000 1.113 411 I CB 0.752 38.963 38.000 0.351 0.000 1.289 411 I HN 0.438 nan 8.210 nan 0.000 0.436 412 F N 2.886 123.109 119.950 0.454 0.000 2.685 412 F HA 0.515 5.042 4.527 -0.000 0.000 0.315 412 F C -0.182 175.850 175.800 0.386 0.000 1.126 412 F CA -1.019 57.230 58.000 0.414 0.000 0.950 412 F CB 1.002 40.125 39.000 0.205 0.000 1.360 412 F HN 0.414 nan 8.300 nan 0.000 0.469 413 N N 0.053 118.887 118.700 0.222 0.000 2.238 413 N HA 0.184 4.924 4.740 0.000 0.000 0.235 413 N C -1.045 174.557 175.510 0.153 0.000 1.209 413 N CA 0.183 53.228 53.050 -0.008 0.000 0.879 413 N CB 0.440 38.401 38.487 -0.877 0.000 1.136 413 N HN 0.646 nan 8.380 nan 0.000 0.517 414 V N -1.177 118.804 119.914 0.111 0.000 2.581 414 V HA 0.571 4.691 4.120 0.000 0.000 0.303 414 V C 0.249 175.939 176.094 -0.672 0.000 1.041 414 V CA -1.407 60.811 62.300 -0.137 0.000 0.907 414 V CB 1.177 32.962 31.823 -0.062 0.000 0.994 414 V HN 0.246 nan 8.190 nan 0.000 0.442 415 K N 4.307 124.248 120.400 -0.766 0.000 2.412 415 K HA 0.423 4.743 4.320 0.000 0.000 0.281 415 K C -2.432 173.783 176.600 -0.641 0.000 1.027 415 K CA -0.983 54.682 56.287 -1.036 0.000 0.989 415 K CB 0.348 32.636 32.500 -0.353 0.000 0.935 415 K HN 0.607 nan 8.250 nan 0.000 0.475 416 P HA 0.027 nan 4.420 nan 0.000 0.277 416 P C -0.244 176.948 177.300 -0.180 0.000 1.240 416 P CA -0.410 62.444 63.100 -0.411 0.000 0.798 416 P CB 1.314 32.669 31.700 -0.576 0.000 0.979 417 T N -2.660 111.850 114.554 -0.074 0.000 3.144 417 T HA 0.341 4.691 4.350 0.000 0.000 0.290 417 T C 0.486 175.208 174.700 0.037 0.000 0.966 417 T CA -0.200 61.924 62.100 0.038 0.000 0.907 417 T CB -1.195 67.719 68.868 0.076 0.000 1.152 417 T HN 0.729 nan 8.240 nan 0.000 0.532 418 c N 0.043 118.568 118.600 -0.124 0.000 3.295 418 c HA 0.819 5.389 4.570 0.000 0.000 0.341 418 c C -1.500 172.199 174.090 -0.652 0.000 1.418 418 c CA -1.558 54.390 56.329 -0.634 0.000 1.240 418 c CB 0.625 42.779 42.510 -0.594 0.000 1.562 418 c HN 0.398 nan 8.230 nan 0.000 0.457 419 L N 1.242 121.664 121.223 -1.335 0.000 2.334 419 L HA 0.693 5.033 4.340 0.000 0.000 0.273 419 L C -0.579 175.990 176.870 -0.501 0.000 1.013 419 L CA -0.718 53.680 54.840 -0.737 0.000 0.816 419 L CB 1.580 43.275 42.059 -0.607 0.000 1.278 419 L HN 0.620 nan 8.230 nan 0.000 0.431 420 I N 1.757 122.172 120.570 -0.258 0.000 2.354 420 I HA 0.171 4.341 4.170 0.000 0.000 0.292 420 I C 0.422 176.495 176.117 -0.074 0.000 0.989 420 I CA -0.320 60.899 61.300 -0.136 0.000 1.188 420 I CB 1.382 39.290 38.000 -0.152 0.000 1.342 420 I HN 0.624 nan 8.210 nan 0.000 0.457 421 N N 6.367 125.067 118.700 0.001 0.000 2.400 421 N HA 0.004 4.744 4.740 0.000 0.000 0.278 421 N C -0.821 174.701 175.510 0.019 0.000 1.247 421 N CA 0.209 53.276 53.050 0.029 0.000 0.970 421 N CB 0.139 38.663 38.487 0.061 0.000 1.312 421 N HN 0.706 nan 8.380 nan 0.000 0.488 422 N N 1.482 120.199 118.700 0.027 0.000 2.533 422 N HA 0.017 4.757 4.740 0.000 0.000 0.289 422 N C 0.567 176.142 175.510 0.108 0.000 1.103 422 N CA -0.562 52.529 53.050 0.068 0.000 0.877 422 N CB 0.998 39.525 38.487 0.067 0.000 1.419 422 N HN 0.398 nan 8.380 nan 0.000 0.517 423 S N 1.049 116.794 115.700 0.074 0.000 2.507 423 S HA -0.062 4.408 4.470 0.000 0.000 0.235 423 S C 1.208 175.827 174.600 0.032 0.000 0.988 423 S CA 0.551 58.781 58.200 0.050 0.000 0.944 423 S CB 0.065 63.282 63.200 0.029 0.000 0.762 423 S HN 0.410 nan 8.310 nan 0.000 0.526 424 S N 0.142 115.870 115.700 0.047 0.000 2.562 424 S HA 0.303 4.773 4.470 0.000 0.000 0.221 424 S C -0.432 173.991 174.600 -0.295 0.000 0.975 424 S CA -0.054 58.077 58.200 -0.114 0.000 0.918 424 S CB -0.153 62.956 63.200 -0.152 0.000 0.772 424 S HN 0.625 nan 8.310 nan 0.000 0.531 425 Y N 0.049 120.314 120.300 -0.059 0.000 2.549 425 Y HA 0.619 5.169 4.550 0.000 0.000 0.339 425 Y C -0.135 175.753 175.900 -0.021 0.000 1.053 425 Y CA -1.165 56.903 58.100 -0.054 0.000 1.105 425 Y CB 1.096 39.525 38.460 -0.053 0.000 1.258 425 Y HN -0.079 nan 8.280 nan 0.000 0.478 426 I N 2.049 122.732 120.570 0.188 0.000 2.466 426 I HA 0.570 4.740 4.170 0.000 0.000 0.289 426 I C -0.741 175.437 176.117 0.102 0.000 1.026 426 I CA -1.033 60.351 61.300 0.140 0.000 1.078 426 I CB 1.793 39.909 38.000 0.193 0.000 1.249 426 I HN 0.662 nan 8.210 nan 0.000 0.429 427 A N 4.341 127.096 122.820 -0.107 0.000 2.289 427 A HA 0.698 5.018 4.320 0.000 0.000 0.298 427 A C -0.202 177.303 177.584 -0.132 0.000 1.208 427 A CA -0.233 51.566 52.037 -0.397 0.000 0.845 427 A CB 0.992 19.186 19.000 -1.344 0.000 1.125 427 A HN 0.655 nan 8.150 nan 0.000 0.517 428 T N 0.813 115.461 114.554 0.156 0.000 2.916 428 T HA 0.776 5.126 4.350 0.000 0.000 0.292 428 T C -0.090 174.850 174.700 0.399 0.000 1.055 428 T CA 0.240 62.492 62.100 0.252 0.000 1.009 428 T CB 1.452 70.421 68.868 0.169 0.000 1.118 428 T HN 1.253 nan 8.240 nan 0.000 0.497 429 T N -0.182 114.543 114.554 0.285 0.000 2.901 429 T HA 0.707 5.057 4.350 0.000 0.000 0.293 429 T C 1.404 176.128 174.700 0.040 0.000 1.084 429 T CA -0.128 62.042 62.100 0.117 0.000 1.008 429 T CB 1.206 70.135 68.868 0.101 0.000 1.170 429 T HN 0.626 nan 8.240 nan 0.000 0.509 430 A N 0.586 123.360 122.820 -0.078 0.000 2.019 430 A HA 0.143 4.463 4.320 0.000 0.000 0.219 430 A C 2.168 179.799 177.584 0.078 0.000 1.164 430 A CA 1.063 53.111 52.037 0.019 0.000 0.644 430 A CB -1.042 17.916 19.000 -0.070 0.000 0.805 430 A HN 0.812 nan 8.150 nan 0.000 0.449 431 L N -0.162 121.064 121.223 0.005 0.000 2.217 431 L HA -0.028 4.312 4.340 0.000 0.000 0.211 431 L C 0.935 177.940 176.870 0.225 0.000 1.107 431 L CA 0.023 54.889 54.840 0.044 0.000 0.783 431 L CB -0.342 41.704 42.059 -0.022 0.000 0.919 431 L HN 0.195 nan 8.230 nan 0.000 0.442 432 S N -1.195 114.634 115.700 0.215 0.000 2.593 432 S HA 0.031 4.501 4.470 0.000 0.000 0.269 432 S C 0.208 174.945 174.600 0.230 0.000 1.334 432 S CA -0.504 57.849 58.200 0.256 0.000 1.015 432 S CB 0.359 63.696 63.200 0.228 0.000 0.912 432 S HN 0.190 nan 8.310 nan 0.000 0.541 433 H N 3.579 122.703 119.070 0.089 0.000 2.972 433 H HA 0.021 4.577 4.556 0.000 0.000 0.343 433 H C -1.749 173.628 175.328 0.081 0.000 1.054 433 H CA -0.998 55.095 56.048 0.074 0.000 1.412 433 H CB 0.901 30.616 29.762 -0.078 0.000 1.385 433 H HN 0.319 nan 8.280 nan 0.000 0.600 434 P HA 0.033 nan 4.420 nan 0.000 0.240 434 P C 0.975 178.430 177.300 0.258 0.000 1.190 434 P CA 0.796 63.945 63.100 0.081 0.000 0.781 434 P CB 0.623 32.375 31.700 0.087 0.000 0.931 435 I N -1.593 119.238 120.570 0.435 0.000 4.033 435 I HA 0.146 4.316 4.170 0.000 0.000 0.296 435 I C 0.857 177.098 176.117 0.207 0.000 1.210 435 I CA -0.109 61.376 61.300 0.307 0.000 1.341 435 I CB 0.112 38.266 38.000 0.257 0.000 1.369 435 I HN -0.227 nan 8.210 nan 0.000 0.453 436 E N 1.907 122.213 120.200 0.177 0.000 2.414 436 E HA 0.202 4.552 4.350 0.000 0.000 0.263 436 E C -0.944 175.665 176.600 0.015 0.000 1.000 436 E CA 0.186 56.538 56.400 -0.080 0.000 0.914 436 E CB 1.551 31.028 29.700 -0.372 0.000 0.948 436 E HN -0.087 nan 8.360 nan 0.000 0.444 437 V N 2.974 122.893 119.914 0.009 0.000 2.841 437 V HA 0.300 4.420 4.120 0.000 0.000 0.310 437 V C -0.473 175.644 176.094 0.038 0.000 1.090 437 V CA -0.424 61.902 62.300 0.044 0.000 0.930 437 V CB 2.027 33.883 31.823 0.055 0.000 1.014 437 V HN 0.831 nan 8.190 nan 0.000 0.425 438 E N 0.000 120.237 120.200 0.062 0.000 2.725 438 E HA 0.000 4.350 4.350 0.000 0.000 0.291 438 E CA 0.000 56.441 56.400 0.068 0.000 0.976 438 E CB 0.000 29.747 29.700 0.079 0.000 0.812 438 E HN 0.000 nan 8.360 nan 0.000 0.440