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 1dbq_1_B DATA FIRST_RESID 60 DATA SEQUENCE KSIGLLATSS EAAYFAEIIE AVEKNCFQKG YTLILGNAWN NLEKQRAYLS DATA SEQUENCE MMAQKRVDGL LVMCSEYPEP LLAMLEEYRH IPMVVMDWGE AKADFTDAVI DATA SEQUENCE DNAFEGGYMA GRYLIERGHR EIGVIPGPXX XXXXAGRLAG FMKAMEEAMI DATA SEQUENCE KVPESWIVQG DFEPESGYRA MQQILSQPHR PTAVFCGGDI MAMGALCAAD DATA SEQUENCE EMGLRVPQDV SLIGYDNVRN ARYFTPALTT IHQPKDSLGE TAFNMLLDRI DATA SEQUENCE VNKREEPQSI EVHPRLIERR SVADGPFRDY RR 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 60 K HA 0.000 nan 4.320 nan 0.000 0.191 60 K C 0.000 176.690 176.600 0.149 0.000 0.988 60 K CA 0.000 56.247 56.287 -0.066 0.000 0.838 60 K CB 0.000 32.178 32.500 -0.537 0.000 1.064 61 S N 0.208 116.058 115.700 0.249 0.000 2.595 61 S HA 0.866 5.335 4.470 -0.002 0.000 0.281 61 S C -0.448 174.279 174.600 0.212 0.000 1.117 61 S CA -0.869 57.477 58.200 0.243 0.000 0.873 61 S CB 2.285 65.570 63.200 0.142 0.000 1.108 61 S HN 0.159 nan 8.310 nan 0.000 0.477 62 I N 0.903 121.567 120.570 0.156 0.000 2.619 62 I HA 0.607 4.775 4.170 -0.002 0.000 0.292 62 I C 0.511 176.661 176.117 0.055 0.000 1.100 62 I CA -0.197 61.146 61.300 0.072 0.000 1.043 62 I CB 2.229 40.235 38.000 0.010 0.000 1.239 62 I HN 1.000 nan 8.210 nan 0.000 0.420 63 G N 5.084 113.904 108.800 0.033 0.000 2.507 63 G HA2 0.587 4.545 3.960 -0.002 0.000 0.271 63 G HA3 0.587 4.545 3.960 -0.002 0.000 0.271 63 G C -1.409 173.491 174.900 -0.001 0.000 1.189 63 G CA -0.166 44.949 45.100 0.025 0.000 0.859 63 G HN 0.480 nan 8.290 nan 0.000 0.542 64 L N 1.591 122.804 121.223 -0.017 0.000 2.680 64 L HA 0.437 4.776 4.340 -0.002 0.000 0.260 64 L C -1.501 175.317 176.870 -0.087 0.000 0.975 64 L CA -0.988 53.827 54.840 -0.042 0.000 0.920 64 L CB 1.318 43.356 42.059 -0.034 0.000 1.234 64 L HN 0.426 nan 8.230 nan 0.000 0.429 65 L N 4.826 125.996 121.223 -0.088 0.000 2.259 65 L HA 0.902 5.240 4.340 -0.002 0.000 0.288 65 L C 0.069 176.870 176.870 -0.114 0.000 1.051 65 L CA 0.340 55.096 54.840 -0.141 0.000 0.824 65 L CB 0.886 42.892 42.059 -0.090 0.000 1.206 65 L HN 0.813 nan 8.230 nan 0.000 0.429 66 A N 3.061 125.793 122.820 -0.146 0.000 2.309 66 A HA 0.672 4.991 4.320 -0.002 0.000 0.317 66 A C 0.704 178.285 177.584 -0.004 0.000 1.134 66 A CA -0.241 51.753 52.037 -0.070 0.000 0.866 66 A CB 1.225 20.194 19.000 -0.052 0.000 1.329 66 A HN 0.654 nan 8.150 nan 0.000 0.477 67 T N 0.108 114.722 114.554 0.100 0.000 3.022 67 T HA 0.352 4.701 4.350 -0.002 0.000 0.250 67 T C 0.141 174.990 174.700 0.249 0.000 1.060 67 T CA 1.230 63.422 62.100 0.153 0.000 1.013 67 T CB -0.039 68.896 68.868 0.111 0.000 0.982 67 T HN 1.006 nan 8.240 nan 0.000 0.508 68 S N -0.510 115.347 115.700 0.262 0.000 2.322 68 S HA 0.114 4.583 4.470 -0.002 0.000 0.321 68 S C 0.712 175.449 174.600 0.229 0.000 0.712 68 S CA -0.392 58.004 58.200 0.327 0.000 0.793 68 S CB 0.061 63.402 63.200 0.236 0.000 1.162 68 S HN 0.007 nan 8.310 nan 0.000 0.475 69 S N 2.243 118.051 115.700 0.179 0.000 2.359 69 S HA -0.059 4.409 4.470 -0.002 0.000 0.224 69 S C 0.620 175.297 174.600 0.128 0.000 1.035 69 S CA 1.512 59.784 58.200 0.119 0.000 1.018 69 S CB -0.121 63.129 63.200 0.082 0.000 0.876 69 S HN 0.693 nan 8.310 nan 0.000 0.448 70 E N 0.922 121.217 120.200 0.158 0.000 1.998 70 E HA 0.579 4.927 4.350 -0.002 0.000 0.257 70 E C -0.781 175.892 176.600 0.121 0.000 1.038 70 E CA -0.007 56.472 56.400 0.132 0.000 0.869 70 E CB 0.848 30.625 29.700 0.128 0.000 1.135 70 E HN 0.314 nan 8.360 nan 0.000 0.430 71 A N 1.869 124.730 122.820 0.068 0.000 2.768 71 A HA 0.584 4.903 4.320 -0.002 0.000 0.298 71 A C 1.092 178.642 177.584 -0.057 0.000 1.159 71 A CA -0.094 51.938 52.037 -0.010 0.000 0.783 71 A CB 0.496 19.478 19.000 -0.030 0.000 1.333 71 A HN 0.425 nan 8.150 nan 0.000 0.412 72 A N 1.198 123.968 122.820 -0.083 0.000 2.038 72 A HA -0.250 4.069 4.320 -0.002 0.000 0.224 72 A C 1.715 179.131 177.584 -0.280 0.000 1.190 72 A CA 2.547 54.501 52.037 -0.139 0.000 0.668 72 A CB -0.951 17.992 19.000 -0.095 0.000 0.820 72 A HN 1.567 nan 8.150 nan 0.000 0.474 73 Y N -0.892 119.086 120.300 -0.537 0.000 2.062 73 Y HA -0.157 4.392 4.550 -0.003 0.000 0.272 73 Y C 2.072 177.805 175.900 -0.278 0.000 1.117 73 Y CA 2.080 59.824 58.100 -0.592 0.000 1.095 73 Y CB -0.670 37.286 38.460 -0.840 0.000 0.985 73 Y HN 0.250 nan 8.280 nan 0.000 0.479 74 F N 0.317 120.234 119.950 -0.054 0.000 2.000 74 F HA -0.222 4.304 4.527 -0.002 0.000 0.296 74 F C 2.719 178.430 175.800 -0.148 0.000 1.159 74 F CA 1.373 59.320 58.000 -0.088 0.000 1.183 74 F CB -1.702 37.291 39.000 -0.011 0.000 0.959 74 F HN 0.338 nan 8.300 nan 0.000 0.490 75 A N -0.059 122.844 122.820 0.139 0.000 1.434 75 A HA -0.471 3.848 4.320 -0.002 0.000 0.361 75 A C 1.984 179.575 177.584 0.012 0.000 4.569 75 A CA 2.929 54.996 52.037 0.050 0.000 0.985 75 A CB -1.668 17.341 19.000 0.016 0.000 0.666 75 A HN 0.426 nan 8.150 nan 0.000 0.527 76 E N -0.769 119.416 120.200 -0.026 0.000 2.209 76 E HA -0.113 4.236 4.350 -0.002 0.000 0.196 76 E C 1.739 178.328 176.600 -0.019 0.000 0.993 76 E CA 1.278 57.661 56.400 -0.028 0.000 0.819 76 E CB -0.312 29.355 29.700 -0.055 0.000 0.745 76 E HN 0.740 nan 8.360 nan 0.000 0.477 77 I N -0.125 120.440 120.570 -0.008 0.000 2.142 77 I HA -0.270 3.898 4.170 -0.002 0.000 0.240 77 I C 1.970 178.076 176.117 -0.017 0.000 1.078 77 I CA 0.973 62.279 61.300 0.009 0.000 1.343 77 I CB -0.180 37.854 38.000 0.056 0.000 1.046 77 I HN 0.105 nan 8.210 nan 0.000 0.405 78 I N 0.277 120.834 120.570 -0.022 0.000 2.113 78 I HA -0.379 3.790 4.170 -0.002 0.000 0.242 78 I C 2.530 178.618 176.117 -0.048 0.000 1.064 78 I CA 1.760 63.038 61.300 -0.036 0.000 1.320 78 I CB -0.467 37.525 38.000 -0.014 0.000 1.028 78 I HN 0.270 nan 8.210 nan 0.000 0.406 79 E N 0.471 120.655 120.200 -0.028 0.000 2.130 79 E HA -0.303 4.045 4.350 -0.002 0.000 0.196 79 E C 2.235 178.789 176.600 -0.075 0.000 0.998 79 E CA 1.414 57.797 56.400 -0.028 0.000 0.806 79 E CB -0.090 29.608 29.700 -0.004 0.000 0.738 79 E HN 0.562 nan 8.360 nan 0.000 0.459 80 A N 0.096 122.870 122.820 -0.077 0.000 1.873 80 A HA -0.133 4.186 4.320 -0.002 0.000 0.215 80 A C 2.401 179.867 177.584 -0.198 0.000 1.186 80 A CA 1.288 53.259 52.037 -0.110 0.000 0.616 80 A CB -0.650 18.311 19.000 -0.064 0.000 0.823 80 A HN 0.193 nan 8.150 nan 0.000 0.442 81 V N 0.437 120.258 119.914 -0.155 0.000 2.332 81 V HA -0.299 3.820 4.120 -0.002 0.000 0.248 81 V C 2.450 178.340 176.094 -0.339 0.000 1.055 81 V CA 2.359 64.552 62.300 -0.179 0.000 1.038 81 V CB -0.873 30.912 31.823 -0.064 0.000 0.651 81 V HN 0.619 nan 8.190 nan 0.000 0.450 82 E N 0.371 120.390 120.200 -0.302 0.000 2.000 82 E HA -0.293 4.055 4.350 -0.002 0.000 0.199 82 E C 2.285 178.472 176.600 -0.689 0.000 1.011 82 E CA 1.618 57.726 56.400 -0.485 0.000 0.836 82 E CB -0.405 29.155 29.700 -0.234 0.000 0.778 82 E HN 0.570 nan 8.360 nan 0.000 0.462 83 K N 0.918 121.104 120.400 -0.357 0.000 2.293 83 K HA -0.223 4.096 4.320 -0.002 0.000 0.204 83 K C 1.501 177.923 176.600 -0.297 0.000 1.045 83 K CA 1.416 57.575 56.287 -0.214 0.000 0.933 83 K CB -0.062 32.399 32.500 -0.065 0.000 0.736 83 K HN -0.003 nan 8.250 nan 0.000 0.463 84 N N 0.756 119.159 118.700 -0.495 0.000 2.207 84 N HA -0.065 4.673 4.740 -0.002 0.000 0.182 84 N C 1.852 176.993 175.510 -0.614 0.000 1.020 84 N CA 1.135 53.785 53.050 -0.666 0.000 0.858 84 N CB -0.656 37.054 38.487 -1.294 0.000 0.991 84 N HN 0.237 nan 8.380 nan 0.000 0.427 85 C N 0.716 119.626 119.300 -0.650 0.000 2.413 85 C HA -0.102 4.357 4.460 -0.002 0.000 0.278 85 C C 2.462 177.418 174.990 -0.057 0.000 1.224 85 C CA 0.469 59.308 59.018 -0.299 0.000 1.732 85 C CB -1.445 26.061 27.740 -0.390 0.000 2.050 85 C HN 0.311 nan 8.230 nan 0.000 0.463 86 F N 0.879 120.845 119.950 0.027 0.000 2.161 86 F HA -0.169 4.356 4.527 -0.003 0.000 0.300 86 F C 2.570 178.395 175.800 0.040 0.000 1.089 86 F CA 1.247 59.272 58.000 0.042 0.000 1.282 86 F CB -1.573 37.434 39.000 0.011 0.000 1.010 86 F HN 0.390 nan 8.300 nan 0.000 0.485 87 Q N -0.124 119.749 119.800 0.123 0.000 2.181 87 Q HA -0.196 4.143 4.340 -0.002 0.000 0.205 87 Q C 1.278 177.345 176.000 0.111 0.000 0.980 87 Q CA 1.406 57.254 55.803 0.074 0.000 0.862 87 Q CB -0.138 28.585 28.738 -0.025 0.000 0.905 87 Q HN 0.250 nan 8.270 nan 0.000 0.429 88 K N -1.010 119.494 120.400 0.173 0.000 2.440 88 K HA 0.149 4.468 4.320 -0.002 0.000 0.206 88 K C 0.013 176.812 176.600 0.331 0.000 1.025 88 K CA 0.285 56.756 56.287 0.307 0.000 1.135 88 K CB 0.895 33.690 32.500 0.492 0.000 0.856 88 K HN 0.256 nan 8.250 nan 0.000 0.502 89 G N 1.294 110.243 108.800 0.248 0.000 2.395 89 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.300 89 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.300 89 G C -0.458 174.524 174.900 0.136 0.000 0.998 89 G CA 0.451 45.659 45.100 0.181 0.000 1.046 89 G HN 0.248 nan 8.290 nan 0.000 0.513 90 Y N -0.494 119.895 120.300 0.149 0.000 2.565 90 Y HA 0.658 5.207 4.550 -0.003 0.000 0.325 90 Y C 1.333 177.331 175.900 0.164 0.000 1.221 90 Y CA -0.248 57.931 58.100 0.132 0.000 1.316 90 Y CB 1.347 39.884 38.460 0.128 0.000 1.404 90 Y HN 0.148 nan 8.280 nan 0.000 0.527 91 T N 2.693 117.434 114.554 0.312 0.000 2.859 91 T HA 0.454 4.803 4.350 -0.002 0.000 0.281 91 T C -1.070 173.768 174.700 0.231 0.000 1.005 91 T CA -0.713 61.534 62.100 0.245 0.000 1.025 91 T CB 0.853 69.818 68.868 0.161 0.000 0.977 91 T HN 0.310 nan 8.240 nan 0.000 0.458 92 L N 3.518 124.873 121.223 0.220 0.000 2.322 92 L HA 0.588 4.927 4.340 -0.002 0.000 0.281 92 L C -0.998 175.949 176.870 0.128 0.000 1.014 92 L CA -0.865 54.062 54.840 0.146 0.000 0.815 92 L CB 1.113 43.245 42.059 0.121 0.000 1.247 92 L HN 0.682 nan 8.230 nan 0.000 0.421 93 I N 5.876 126.504 120.570 0.096 0.000 2.502 93 I HA 0.157 4.325 4.170 -0.002 0.000 0.276 93 I C -0.543 175.616 176.117 0.070 0.000 1.057 93 I CA -0.689 60.666 61.300 0.091 0.000 1.163 93 I CB 1.523 39.577 38.000 0.091 0.000 1.288 93 I HN 0.295 nan 8.210 nan 0.000 0.479 94 L N 5.140 126.404 121.223 0.068 0.000 2.369 94 L HA 0.464 4.803 4.340 -0.002 0.000 0.279 94 L C 0.612 177.479 176.870 -0.006 0.000 1.108 94 L CA 0.249 55.103 54.840 0.023 0.000 0.852 94 L CB 0.500 42.582 42.059 0.039 0.000 1.169 94 L HN 0.570 nan 8.230 nan 0.000 0.452 95 G N 4.251 112.934 108.800 -0.195 0.000 2.415 95 G HA2 0.373 4.331 3.960 -0.002 0.000 0.327 95 G HA3 0.373 4.331 3.960 -0.002 0.000 0.327 95 G C -0.525 173.854 174.900 -0.869 0.000 1.182 95 G CA -0.511 44.115 45.100 -0.790 0.000 0.924 95 G HN 0.697 nan 8.290 nan 0.000 0.470 96 N N 1.534 119.585 118.700 -1.081 0.000 2.609 96 N HA 0.447 5.185 4.740 -0.002 0.000 0.268 96 N C 0.715 176.069 175.510 -0.261 0.000 1.106 96 N CA -0.530 52.268 53.050 -0.421 0.000 0.823 96 N CB 1.424 39.836 38.487 -0.125 0.000 1.263 96 N HN 0.584 nan 8.380 nan 0.000 0.533 97 A N 2.102 124.833 122.820 -0.150 0.000 3.447 97 A HA 0.167 4.486 4.320 -0.002 0.000 0.142 97 A C -0.239 177.543 177.584 0.330 0.000 1.271 97 A CA 1.046 53.163 52.037 0.133 0.000 1.067 97 A CB -0.123 18.945 19.000 0.113 0.000 1.324 97 A HN 0.837 nan 8.150 nan 0.000 0.654 98 W N -1.528 119.780 121.300 0.015 0.000 0.677 98 W HA 0.046 4.705 4.660 -0.003 0.000 0.271 98 W C -0.545 175.976 176.519 0.004 0.000 1.135 98 W CA -0.316 57.035 57.345 0.010 0.000 0.427 98 W CB -1.797 27.677 29.460 0.024 0.000 2.011 98 W HN 0.859 nan 8.180 nan 0.000 0.645 99 N N 1.377 120.181 118.700 0.173 0.000 2.623 99 N HA -0.215 4.524 4.740 -0.002 0.000 0.271 99 N C -1.012 174.560 175.510 0.104 0.000 1.206 99 N CA 0.719 53.822 53.050 0.088 0.000 0.666 99 N CB -1.083 37.419 38.487 0.025 0.000 0.887 99 N HN 0.258 nan 8.380 nan 0.000 0.554 100 N N 1.718 120.481 118.700 0.104 0.000 2.629 100 N HA 0.146 4.884 4.740 -0.002 0.000 0.277 100 N C 0.431 175.989 175.510 0.081 0.000 1.188 100 N CA -0.819 52.287 53.050 0.092 0.000 0.835 100 N CB 1.095 39.644 38.487 0.105 0.000 1.420 100 N HN 0.269 nan 8.380 nan 0.000 0.542 101 L N 2.073 123.336 121.223 0.066 0.000 2.113 101 L HA -0.265 4.074 4.340 -0.002 0.000 0.221 101 L C 1.732 178.645 176.870 0.071 0.000 1.084 101 L CA 2.215 57.095 54.840 0.067 0.000 0.787 101 L CB -0.156 41.939 42.059 0.060 0.000 0.893 101 L HN 0.686 nan 8.230 nan 0.000 0.440 102 E N -0.506 119.730 120.200 0.061 0.000 2.033 102 E HA -0.229 4.119 4.350 -0.002 0.000 0.189 102 E C 2.068 178.696 176.600 0.046 0.000 0.979 102 E CA 0.718 57.148 56.400 0.049 0.000 0.802 102 E CB -0.409 29.310 29.700 0.033 0.000 0.763 102 E HN 0.424 nan 8.360 nan 0.000 0.449 103 K N 0.974 121.408 120.400 0.058 0.000 2.032 103 K HA -0.181 4.137 4.320 -0.002 0.000 0.209 103 K C 2.371 179.078 176.600 0.179 0.000 1.048 103 K CA 1.984 58.313 56.287 0.071 0.000 0.927 103 K CB 0.008 32.573 32.500 0.110 0.000 0.712 103 K HN 0.158 nan 8.250 nan 0.000 0.441 104 Q N -0.453 119.453 119.800 0.177 0.000 2.224 104 Q HA -0.156 4.183 4.340 -0.002 0.000 0.203 104 Q C 1.980 178.055 176.000 0.126 0.000 0.970 104 Q CA 1.114 57.026 55.803 0.181 0.000 0.865 104 Q CB -0.115 28.682 28.738 0.099 0.000 0.922 104 Q HN 0.151 nan 8.270 nan 0.000 0.445 105 R N 1.515 122.071 120.500 0.092 0.000 2.057 105 R HA -0.062 4.276 4.340 -0.002 0.000 0.229 105 R C 2.201 178.529 176.300 0.047 0.000 1.136 105 R CA 1.476 57.620 56.100 0.074 0.000 0.952 105 R CB -0.747 29.605 30.300 0.087 0.000 0.848 105 R HN 0.218 nan 8.270 nan 0.000 0.430 106 A N 0.196 123.028 122.820 0.021 0.000 1.870 106 A HA -0.273 4.045 4.320 -0.002 0.000 0.219 106 A C 2.173 179.726 177.584 -0.051 0.000 1.224 106 A CA 2.027 54.034 52.037 -0.051 0.000 0.650 106 A CB -1.437 17.467 19.000 -0.159 0.000 0.836 106 A HN 0.566 nan 8.150 nan 0.000 0.454 107 Y N -1.065 119.221 120.300 -0.023 0.000 2.181 107 Y HA -0.209 4.339 4.550 -0.002 0.000 0.284 107 Y C 2.310 178.164 175.900 -0.076 0.000 1.179 107 Y CA 1.531 59.610 58.100 -0.035 0.000 1.179 107 Y CB -0.507 37.936 38.460 -0.028 0.000 0.973 107 Y HN 0.266 nan 8.280 nan 0.000 0.519 108 L N -0.577 120.658 121.223 0.020 0.000 2.005 108 L HA -0.206 4.132 4.340 -0.002 0.000 0.207 108 L C 2.448 179.163 176.870 -0.258 0.000 1.072 108 L CA 2.143 56.846 54.840 -0.229 0.000 0.744 108 L CB -1.329 40.463 42.059 -0.445 0.000 0.895 108 L HN 0.186 nan 8.230 nan 0.000 0.433 109 S N -1.410 114.250 115.700 -0.067 0.000 2.368 109 S HA -0.204 4.265 4.470 -0.002 0.000 0.224 109 S C 2.006 176.658 174.600 0.087 0.000 1.029 109 S CA 1.199 59.469 58.200 0.117 0.000 0.988 109 S CB -0.417 62.885 63.200 0.170 0.000 0.838 109 S HN 0.342 nan 8.310 nan 0.000 0.462 110 M N 0.972 120.598 119.600 0.044 0.000 2.149 110 M HA -0.045 4.434 4.480 -0.002 0.000 0.261 110 M C 2.160 178.497 176.300 0.061 0.000 1.064 110 M CA 1.431 56.758 55.300 0.045 0.000 1.102 110 M CB -0.673 31.938 32.600 0.019 0.000 1.369 110 M HN 0.410 nan 8.290 nan 0.000 0.408 111 M N -1.221 118.413 119.600 0.057 0.000 2.394 111 M HA -0.061 4.417 4.480 -0.002 0.000 0.264 111 M C 2.258 178.605 176.300 0.078 0.000 1.073 111 M CA 1.109 56.446 55.300 0.062 0.000 1.111 111 M CB -0.549 32.076 32.600 0.042 0.000 1.401 111 M HN 0.254 nan 8.290 nan 0.000 0.448 112 A N 1.342 124.222 122.820 0.100 0.000 1.840 112 A HA -0.192 4.127 4.320 -0.002 0.000 0.214 112 A C 2.085 179.749 177.584 0.133 0.000 1.198 112 A CA 1.415 53.555 52.037 0.172 0.000 0.608 112 A CB -0.807 18.385 19.000 0.320 0.000 0.839 112 A HN 0.594 nan 8.150 nan 0.000 0.443 113 Q N -0.203 119.665 119.800 0.113 0.000 2.152 113 Q HA -0.184 4.154 4.340 -0.002 0.000 0.206 113 Q C 0.998 177.039 176.000 0.068 0.000 0.985 113 Q CA 1.464 57.316 55.803 0.081 0.000 0.863 113 Q CB -0.395 28.382 28.738 0.065 0.000 0.904 113 Q HN 0.268 nan 8.270 nan 0.000 0.422 114 K N 0.922 121.363 120.400 0.068 0.000 2.611 114 K HA 0.053 4.371 4.320 -0.002 0.000 0.193 114 K C -0.278 176.362 176.600 0.067 0.000 1.026 114 K CA 0.105 56.429 56.287 0.061 0.000 1.063 114 K CB -0.084 32.455 32.500 0.064 0.000 0.839 114 K HN 0.214 nan 8.250 nan 0.000 0.505 115 R N 0.203 120.748 120.500 0.075 0.000 3.038 115 R HA -0.142 4.197 4.340 -0.002 0.000 0.242 115 R C 0.074 176.421 176.300 0.078 0.000 0.866 115 R CA 0.620 56.767 56.100 0.079 0.000 0.601 115 R CB -2.613 27.726 30.300 0.066 0.000 1.107 115 R HN 0.133 nan 8.270 nan 0.000 0.492 116 V N -1.483 118.480 119.914 0.082 0.000 2.811 116 V HA 0.142 4.260 4.120 -0.002 0.000 0.302 116 V C 1.162 177.303 176.094 0.078 0.000 1.063 116 V CA -0.331 62.018 62.300 0.081 0.000 1.088 116 V CB 1.303 33.168 31.823 0.071 0.000 0.982 116 V HN 0.206 nan 8.190 nan 0.000 0.485 117 D N 3.286 123.739 120.400 0.088 0.000 2.676 117 D HA 0.443 5.082 4.640 -0.002 0.000 0.239 117 D C 0.674 176.999 176.300 0.042 0.000 1.213 117 D CA 1.081 55.129 54.000 0.080 0.000 0.835 117 D CB 0.403 41.275 40.800 0.119 0.000 1.009 117 D HN 1.162 nan 8.370 nan 0.000 0.479 118 G N -0.123 108.690 108.800 0.022 0.000 2.343 118 G HA2 0.205 4.163 3.960 -0.002 0.000 0.298 118 G HA3 0.205 4.163 3.960 -0.002 0.000 0.298 118 G C -1.620 173.268 174.900 -0.020 0.000 1.644 118 G CA -0.885 44.201 45.100 -0.023 0.000 0.958 118 G HN 0.121 nan 8.290 nan 0.000 0.702 119 L N 0.588 121.793 121.223 -0.031 0.000 2.279 119 L HA 0.968 5.306 4.340 -0.002 0.000 0.262 119 L C -0.660 176.187 176.870 -0.038 0.000 1.019 119 L CA -1.356 53.470 54.840 -0.023 0.000 0.823 119 L CB 2.341 44.394 42.059 -0.010 0.000 1.358 119 L HN 0.686 nan 8.230 nan 0.000 0.432 120 L N 1.601 122.808 121.223 -0.027 0.000 2.795 120 L HA 0.406 4.745 4.340 -0.002 0.000 0.260 120 L C -1.752 175.110 176.870 -0.013 0.000 0.935 120 L CA -0.455 54.367 54.840 -0.031 0.000 0.985 120 L CB 1.874 43.909 42.059 -0.040 0.000 1.433 120 L HN 0.243 nan 8.230 nan 0.000 0.447 121 V N 4.805 124.729 119.914 0.017 0.000 2.581 121 V HA 0.597 4.716 4.120 -0.002 0.000 0.303 121 V C -0.066 176.105 176.094 0.129 0.000 1.041 121 V CA -0.408 61.934 62.300 0.070 0.000 0.907 121 V CB 1.965 33.880 31.823 0.153 0.000 0.994 121 V HN 0.709 nan 8.190 nan 0.000 0.442 122 M N 4.028 123.687 119.600 0.098 0.000 2.090 122 M HA 0.456 4.934 4.480 -0.002 0.000 0.277 122 M C -1.662 174.715 176.300 0.128 0.000 0.935 122 M CA 0.041 55.400 55.300 0.098 0.000 0.966 122 M CB 1.762 34.138 32.600 -0.374 0.000 1.635 122 M HN 0.635 nan 8.290 nan 0.000 0.446 123 C N 0.799 120.281 119.300 0.303 0.000 2.547 123 C HA 0.376 4.834 4.460 -0.002 0.000 0.313 123 C C 1.661 176.717 174.990 0.109 0.000 1.191 123 C CA -0.521 58.445 59.018 -0.086 0.000 1.474 123 C CB 2.037 29.202 27.740 -0.960 0.000 2.081 123 C HN 1.017 nan 8.230 nan 0.000 0.476 124 S N 1.817 117.529 115.700 0.021 0.000 2.353 124 S HA -0.134 4.334 4.470 -0.002 0.000 0.222 124 S C 0.414 175.017 174.600 0.005 0.000 1.035 124 S CA 1.219 59.383 58.200 -0.060 0.000 1.025 124 S CB -0.112 62.987 63.200 -0.170 0.000 0.902 124 S HN 0.872 nan 8.310 nan 0.000 0.440 125 E N -0.949 119.195 120.200 -0.094 0.000 2.303 125 E HA 0.593 4.942 4.350 -0.002 0.000 0.254 125 E C -1.413 175.057 176.600 -0.216 0.000 0.979 125 E CA -0.654 55.729 56.400 -0.029 0.000 0.843 125 E CB 0.951 30.629 29.700 -0.037 0.000 1.245 125 E HN 0.306 nan 8.360 nan 0.000 0.413 126 Y N -0.493 119.839 120.300 0.055 0.000 2.813 126 Y HA 0.235 4.783 4.550 -0.003 0.000 0.269 126 Y C -2.387 173.546 175.900 0.054 0.000 0.963 126 Y CA -1.593 56.540 58.100 0.056 0.000 1.147 126 Y CB 0.571 39.058 38.460 0.045 0.000 1.174 126 Y HN 0.344 nan 8.280 nan 0.000 0.606 127 P HA -0.008 nan 4.420 nan 0.000 0.270 127 P C 1.142 178.510 177.300 0.114 0.000 1.227 127 P CA 0.202 63.360 63.100 0.097 0.000 0.788 127 P CB 1.146 32.882 31.700 0.059 0.000 0.926 128 E N 1.495 121.752 120.200 0.095 0.000 2.086 128 E HA -0.206 4.142 4.350 -0.002 0.000 0.205 128 E C -0.705 175.955 176.600 0.100 0.000 1.027 128 E CA 2.395 58.851 56.400 0.094 0.000 0.830 128 E CB -2.037 27.705 29.700 0.070 0.000 0.751 128 E HN 0.455 nan 8.360 nan 0.000 0.456 129 P HA -0.172 nan 4.420 nan 0.000 0.213 129 P C 1.874 179.241 177.300 0.111 0.000 1.170 129 P CA 0.980 64.133 63.100 0.088 0.000 0.902 129 P CB -0.247 31.496 31.700 0.072 0.000 0.789 130 L N -1.095 120.194 121.223 0.109 0.000 1.989 130 L HA -0.183 4.155 4.340 -0.002 0.000 0.211 130 L C 2.222 179.203 176.870 0.186 0.000 1.071 130 L CA 2.042 56.957 54.840 0.126 0.000 0.749 130 L CB -1.244 40.865 42.059 0.084 0.000 0.890 130 L HN -0.046 nan 8.230 nan 0.000 0.431 131 L N 0.190 121.536 121.223 0.205 0.000 2.079 131 L HA -0.177 4.161 4.340 -0.002 0.000 0.210 131 L C 2.830 179.829 176.870 0.216 0.000 1.081 131 L CA 1.903 56.890 54.840 0.246 0.000 0.752 131 L CB -1.484 40.706 42.059 0.219 0.000 0.896 131 L HN 0.303 nan 8.230 nan 0.000 0.433 132 A N -1.047 121.869 122.820 0.161 0.000 1.834 132 A HA -0.298 4.020 4.320 -0.002 0.000 0.216 132 A C 2.351 180.031 177.584 0.160 0.000 1.203 132 A CA 2.150 54.265 52.037 0.129 0.000 0.621 132 A CB -0.689 18.373 19.000 0.102 0.000 0.841 132 A HN 0.338 nan 8.150 nan 0.000 0.446 133 M N -0.531 119.186 119.600 0.195 0.000 2.204 133 M HA -0.266 4.213 4.480 -0.002 0.000 0.255 133 M C 2.108 178.650 176.300 0.402 0.000 1.073 133 M CA 2.107 57.591 55.300 0.306 0.000 1.084 133 M CB -0.646 32.121 32.600 0.277 0.000 1.289 133 M HN 0.478 nan 8.290 nan 0.000 0.419 134 L N -0.847 120.565 121.223 0.316 0.000 2.103 134 L HA -0.319 4.020 4.340 -0.002 0.000 0.215 134 L C 2.318 179.360 176.870 0.286 0.000 1.080 134 L CA 1.666 56.708 54.840 0.336 0.000 0.764 134 L CB -0.917 41.369 42.059 0.378 0.000 0.890 134 L HN 0.470 nan 8.230 nan 0.000 0.435 135 E N -0.189 120.108 120.200 0.161 0.000 2.107 135 E HA -0.206 4.142 4.350 -0.002 0.000 0.191 135 E C 2.033 178.624 176.600 -0.014 0.000 0.982 135 E CA 0.626 57.004 56.400 -0.036 0.000 0.809 135 E CB 0.107 29.757 29.700 -0.083 0.000 0.756 135 E HN 0.452 nan 8.360 nan 0.000 0.459 136 E N -0.489 119.723 120.200 0.019 0.000 2.267 136 E HA -0.174 4.174 4.350 -0.002 0.000 0.197 136 E C 0.264 176.756 176.600 -0.179 0.000 0.998 136 E CA 0.866 57.185 56.400 -0.134 0.000 0.830 136 E CB 0.129 29.648 29.700 -0.301 0.000 0.751 136 E HN 0.311 nan 8.360 nan 0.000 0.491 137 Y N -0.976 119.333 120.300 0.014 0.000 2.708 137 Y HA 0.271 4.820 4.550 -0.001 0.000 0.287 137 Y C 1.323 176.812 175.900 -0.684 0.000 1.145 137 Y CA -0.371 57.513 58.100 -0.359 0.000 1.249 137 Y CB 0.292 38.672 38.460 -0.133 0.000 1.152 137 Y HN -0.140 nan 8.280 nan 0.000 0.532 138 R N -0.241 120.077 120.500 -0.302 0.000 2.152 138 R HA -0.160 4.179 4.340 -0.002 0.000 0.232 138 R C 1.564 177.727 176.300 -0.227 0.000 1.117 138 R CA 1.707 57.681 56.100 -0.209 0.000 0.981 138 R CB -0.291 29.907 30.300 -0.171 0.000 0.870 138 R HN 0.719 nan 8.270 nan 0.000 0.451 139 H N -0.310 118.775 119.070 0.025 0.000 2.422 139 H HA -0.101 4.454 4.556 -0.001 0.000 0.298 139 H C 0.681 176.039 175.328 0.049 0.000 1.098 139 H CA 0.606 56.668 56.048 0.023 0.000 1.315 139 H CB -0.417 29.354 29.762 0.015 0.000 1.382 139 H HN 0.149 nan 8.280 nan 0.000 0.523 140 I N 2.415 122.835 120.570 -0.250 0.000 2.312 140 I HA 0.289 4.457 4.170 -0.002 0.000 0.291 140 I C -2.660 173.431 176.117 -0.044 0.000 1.031 140 I CA -4.084 57.192 61.300 -0.040 0.000 1.293 140 I CB 0.779 38.793 38.000 0.022 0.000 1.403 140 I HN -0.110 nan 8.210 nan 0.000 0.484 141 P HA 0.172 nan 4.420 nan 0.000 0.265 141 P C -0.700 176.595 177.300 -0.009 0.000 1.187 141 P CA 0.114 63.211 63.100 -0.006 0.000 0.766 141 P CB 0.457 32.152 31.700 -0.009 0.000 0.820 142 M N 0.096 119.697 119.600 0.002 0.000 3.693 142 M HA 0.695 5.173 4.480 -0.002 0.000 0.313 142 M C -1.714 174.569 176.300 -0.028 0.000 1.498 142 M CA -1.189 54.106 55.300 -0.008 0.000 0.845 142 M CB 1.577 34.195 32.600 0.029 0.000 1.920 142 M HN -0.064 nan 8.290 nan 0.000 0.471 143 V N 2.021 121.904 119.914 -0.051 0.000 2.624 143 V HA 0.467 4.585 4.120 -0.002 0.000 0.294 143 V C -0.979 175.043 176.094 -0.120 0.000 1.077 143 V CA -0.714 61.526 62.300 -0.099 0.000 0.905 143 V CB 1.879 33.635 31.823 -0.112 0.000 1.025 143 V HN 0.725 nan 8.190 nan 0.000 0.440 144 V N 2.989 122.776 119.914 -0.212 0.000 2.328 144 V HA 0.624 4.743 4.120 -0.002 0.000 0.278 144 V C 0.024 175.923 176.094 -0.325 0.000 1.021 144 V CA -0.553 61.602 62.300 -0.242 0.000 0.838 144 V CB 1.399 33.008 31.823 -0.356 0.000 0.999 144 V HN 0.816 nan 8.190 nan 0.000 0.447 145 M N 4.629 124.101 119.600 -0.214 0.000 2.193 145 M HA 0.350 4.829 4.480 -0.002 0.000 0.342 145 M C -0.565 175.565 176.300 -0.284 0.000 1.413 145 M CA 0.247 55.313 55.300 -0.390 0.000 1.191 145 M CB 0.453 32.813 32.600 -0.400 0.000 1.633 145 M HN 0.909 nan 8.290 nan 0.000 0.458 146 D N 4.668 124.802 120.400 -0.443 0.000 2.462 146 D HA 0.206 4.845 4.640 -0.002 0.000 0.245 146 D C -1.257 174.959 176.300 -0.140 0.000 1.122 146 D CA -0.206 53.643 54.000 -0.251 0.000 0.864 146 D CB 0.881 41.367 40.800 -0.524 0.000 1.098 146 D HN 0.427 nan 8.370 nan 0.000 0.541 147 W N 4.381 125.710 121.300 0.047 0.000 2.266 147 W HA 0.432 5.090 4.660 -0.003 0.000 0.317 147 W C 1.155 177.687 176.519 0.022 0.000 1.310 147 W CA 0.496 57.874 57.345 0.054 0.000 1.207 147 W CB 1.088 30.603 29.460 0.091 0.000 1.199 147 W HN 0.760 nan 8.180 nan 0.000 0.544 148 G N 3.178 112.090 108.800 0.186 0.000 2.512 148 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.254 148 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.254 148 G C -0.033 174.895 174.900 0.048 0.000 1.199 148 G CA 0.109 45.277 45.100 0.113 0.000 0.941 148 G HN 0.734 nan 8.290 nan 0.000 0.569 149 E N 0.065 120.290 120.200 0.042 0.000 3.437 149 E HA 0.260 4.609 4.350 -0.002 0.000 0.262 149 E C 0.464 177.056 176.600 -0.013 0.000 0.837 149 E CA 1.180 57.590 56.400 0.016 0.000 0.999 149 E CB -0.651 29.065 29.700 0.026 0.000 0.798 149 E HN 2.027 nan 8.360 nan 0.000 0.535 150 A N 5.108 127.911 122.820 -0.028 0.000 2.915 150 A HA 0.238 4.557 4.320 -0.002 0.000 0.292 150 A C -0.257 177.302 177.584 -0.041 0.000 1.632 150 A CA -0.676 51.330 52.037 -0.052 0.000 1.337 150 A CB -0.236 18.732 19.000 -0.055 0.000 1.111 150 A HN 0.587 nan 8.150 nan 0.000 0.569 151 K N 1.566 121.940 120.400 -0.043 0.000 2.258 151 K HA 0.561 4.880 4.320 -0.002 0.000 0.284 151 K C 0.194 176.778 176.600 -0.027 0.000 1.051 151 K CA 0.033 56.306 56.287 -0.024 0.000 0.923 151 K CB 1.182 33.675 32.500 -0.011 0.000 1.046 151 K HN 0.383 nan 8.250 nan 0.000 0.474 152 A N 4.077 126.891 122.820 -0.009 0.000 2.901 152 A HA -0.019 4.299 4.320 -0.002 0.000 0.289 152 A C -0.420 177.179 177.584 0.025 0.000 1.779 152 A CA 0.099 52.137 52.037 0.001 0.000 1.352 152 A CB -0.713 18.291 19.000 0.005 0.000 1.008 152 A HN 0.836 nan 8.150 nan 0.000 0.596 153 D N 0.275 120.693 120.400 0.029 0.000 3.208 153 D HA 0.385 5.024 4.640 -0.002 0.000 0.193 153 D C 0.439 176.860 176.300 0.202 0.000 1.283 153 D CA 1.047 55.110 54.000 0.105 0.000 1.473 153 D CB 0.073 40.921 40.800 0.081 0.000 1.040 153 D HN 0.686 nan 8.370 nan 0.000 0.173 154 F N -0.429 119.485 119.950 -0.060 0.000 3.169 154 F HA 0.242 4.768 4.527 -0.002 0.000 0.342 154 F C -0.437 175.309 175.800 -0.090 0.000 1.268 154 F CA -0.464 57.499 58.000 -0.061 0.000 0.940 154 F CB -0.663 38.313 39.000 -0.040 0.000 1.561 154 F HN -0.050 nan 8.300 nan 0.000 0.495 155 T N -0.921 113.252 114.554 -0.635 0.000 2.913 155 T HA 0.498 4.846 4.350 -0.002 0.000 0.287 155 T C -0.504 173.953 174.700 -0.406 0.000 1.008 155 T CA -0.300 61.386 62.100 -0.690 0.000 1.067 155 T CB 1.523 69.995 68.868 -0.659 0.000 0.996 155 T HN 0.178 nan 8.240 nan 0.000 0.513 156 D N 1.461 121.630 120.400 -0.385 0.000 2.280 156 D HA 0.513 5.151 4.640 -0.002 0.000 0.243 156 D C -0.079 176.023 176.300 -0.329 0.000 1.129 156 D CA -0.226 53.598 54.000 -0.292 0.000 0.848 156 D CB 0.877 41.523 40.800 -0.256 0.000 1.107 156 D HN 0.872 nan 8.370 nan 0.000 0.471 157 A N 2.314 124.976 122.820 -0.264 0.000 2.409 157 A HA 0.411 4.730 4.320 -0.002 0.000 0.262 157 A C -0.141 177.263 177.584 -0.300 0.000 1.113 157 A CA -0.556 51.328 52.037 -0.256 0.000 0.790 157 A CB 0.656 19.554 19.000 -0.170 0.000 1.046 157 A HN 0.497 nan 8.150 nan 0.000 0.496 158 V N 4.826 124.504 119.914 -0.393 0.000 2.334 158 V HA 0.611 4.729 4.120 -0.002 0.000 0.281 158 V C -1.188 174.767 176.094 -0.233 0.000 1.016 158 V CA -0.587 61.430 62.300 -0.471 0.000 0.832 158 V CB 0.648 31.795 31.823 -1.126 0.000 0.999 158 V HN 0.595 nan 8.190 nan 0.000 0.439 159 I N 7.351 127.840 120.570 -0.135 0.000 2.359 159 I HA 0.477 4.645 4.170 -0.002 0.000 0.284 159 I C -0.284 175.836 176.117 0.005 0.000 1.018 159 I CA -0.397 60.879 61.300 -0.039 0.000 1.173 159 I CB 1.301 39.271 38.000 -0.049 0.000 1.326 159 I HN 0.777 nan 8.210 nan 0.000 0.462 160 D N 4.507 124.979 120.400 0.120 0.000 2.229 160 D HA 0.316 4.954 4.640 -0.002 0.000 0.249 160 D C -0.334 176.059 176.300 0.155 0.000 1.027 160 D CA -0.701 53.397 54.000 0.163 0.000 0.923 160 D CB 0.783 41.766 40.800 0.305 0.000 1.174 160 D HN 0.184 nan 8.370 nan 0.000 0.443 161 N N 0.451 119.245 118.700 0.158 0.000 3.040 161 N HA 0.294 5.033 4.740 -0.002 0.000 0.305 161 N C 0.468 176.142 175.510 0.272 0.000 1.611 161 N CA -0.298 52.867 53.050 0.193 0.000 1.049 161 N CB 1.170 39.757 38.487 0.167 0.000 1.342 161 N HN 0.576 nan 8.380 nan 0.000 0.497 162 A N 0.344 123.336 122.820 0.287 0.000 1.933 162 A HA -0.169 4.149 4.320 -0.002 0.000 0.218 162 A C 1.829 179.582 177.584 0.280 0.000 1.175 162 A CA 0.931 53.150 52.037 0.303 0.000 0.628 162 A CB -0.558 18.562 19.000 0.201 0.000 0.814 162 A HN 0.450 nan 8.150 nan 0.000 0.444 163 F N 1.685 121.732 119.950 0.161 0.000 2.126 163 F HA -0.227 4.299 4.527 -0.002 0.000 0.299 163 F C 2.361 178.281 175.800 0.199 0.000 1.096 163 F CA 2.204 60.296 58.000 0.152 0.000 1.255 163 F CB -0.318 38.741 39.000 0.098 0.000 0.997 163 F HN 0.531 nan 8.300 nan 0.000 0.479 164 E N -0.593 119.859 120.200 0.419 0.000 2.204 164 E HA -0.035 4.314 4.350 -0.002 0.000 0.194 164 E C 2.409 179.180 176.600 0.285 0.000 0.989 164 E CA 1.057 57.662 56.400 0.341 0.000 0.824 164 E CB -1.079 28.798 29.700 0.295 0.000 0.756 164 E HN 0.416 nan 8.360 nan 0.000 0.477 165 G N 1.337 110.322 108.800 0.309 0.000 2.484 165 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.215 165 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.215 165 G C 1.657 176.785 174.900 0.380 0.000 1.219 165 G CA 0.750 46.091 45.100 0.401 0.000 0.791 165 G HN 0.416 nan 8.290 nan 0.000 0.550 166 G N -0.349 108.632 108.800 0.302 0.000 2.442 166 G HA2 -0.282 3.676 3.960 -0.002 0.000 0.219 166 G HA3 -0.282 3.676 3.960 -0.002 0.000 0.219 166 G C 1.624 176.531 174.900 0.012 0.000 1.141 166 G CA 1.225 46.411 45.100 0.143 0.000 0.763 166 G HN 0.418 nan 8.290 nan 0.000 0.554 167 Y N 0.727 120.955 120.300 -0.119 0.000 2.053 167 Y HA -0.187 4.362 4.550 -0.002 0.000 0.277 167 Y C 2.944 178.818 175.900 -0.043 0.000 1.159 167 Y CA 2.256 60.281 58.100 -0.126 0.000 1.125 167 Y CB -0.394 38.004 38.460 -0.104 0.000 0.969 167 Y HN 0.181 nan 8.280 nan 0.000 0.492 168 M N -0.574 119.008 119.600 -0.031 0.000 2.089 168 M HA -0.331 4.148 4.480 -0.002 0.000 0.257 168 M C 2.333 178.567 176.300 -0.110 0.000 1.071 168 M CA 2.150 57.418 55.300 -0.054 0.000 1.096 168 M CB -0.464 32.167 32.600 0.052 0.000 1.330 168 M HN 0.492 nan 8.290 nan 0.000 0.403 169 A N -0.162 122.581 122.820 -0.129 0.000 1.845 169 A HA -0.099 4.220 4.320 -0.002 0.000 0.215 169 A C 2.260 179.763 177.584 -0.135 0.000 1.195 169 A CA 1.931 53.851 52.037 -0.195 0.000 0.616 169 A CB -1.716 16.957 19.000 -0.544 0.000 0.832 169 A HN 0.584 nan 8.150 nan 0.000 0.443 170 G N -1.178 107.540 108.800 -0.137 0.000 2.462 170 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.220 170 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.220 170 G C 1.735 176.516 174.900 -0.199 0.000 1.121 170 G CA 0.874 45.922 45.100 -0.085 0.000 0.758 170 G HN 0.473 nan 8.290 nan 0.000 0.559 171 R N -1.267 119.064 120.500 -0.280 0.000 2.119 171 R HA 0.014 4.353 4.340 -0.002 0.000 0.222 171 R C 2.163 178.435 176.300 -0.047 0.000 1.088 171 R CA 0.668 56.621 56.100 -0.245 0.000 0.984 171 R CB -0.378 29.680 30.300 -0.404 0.000 0.884 171 R HN 0.506 nan 8.270 nan 0.000 0.447 172 Y N 1.555 121.786 120.300 -0.115 0.000 2.242 172 Y HA -0.115 4.433 4.550 -0.002 0.000 0.291 172 Y C 1.905 177.803 175.900 -0.003 0.000 1.137 172 Y CA 1.258 59.330 58.100 -0.047 0.000 1.181 172 Y CB -0.235 38.199 38.460 -0.044 0.000 0.989 172 Y HN -0.067 nan 8.280 nan 0.000 0.527 173 L N -0.791 120.464 121.223 0.054 0.000 2.156 173 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 173 L C 2.304 179.199 176.870 0.042 0.000 1.095 173 L CA 1.141 55.994 54.840 0.022 0.000 0.770 173 L CB -0.463 41.643 42.059 0.079 0.000 0.914 173 L HN 0.220 nan 8.230 nan 0.000 0.439 174 I N -0.167 120.405 120.570 0.003 0.000 2.252 174 I HA -0.240 3.928 4.170 -0.002 0.000 0.245 174 I C 2.407 178.534 176.117 0.016 0.000 1.102 174 I CA 1.241 62.551 61.300 0.017 0.000 1.385 174 I CB -0.118 37.870 38.000 -0.019 0.000 1.064 174 I HN 0.242 nan 8.210 nan 0.000 0.414 175 E N 0.299 120.481 120.200 -0.029 0.000 2.150 175 E HA -0.166 4.182 4.350 -0.002 0.000 0.193 175 E C 1.867 178.406 176.600 -0.101 0.000 0.985 175 E CA 0.574 56.950 56.400 -0.040 0.000 0.814 175 E CB -0.023 29.653 29.700 -0.040 0.000 0.752 175 E HN 0.300 nan 8.360 nan 0.000 0.466 176 R N -0.230 120.168 120.500 -0.170 0.000 2.323 176 R HA 0.013 4.352 4.340 -0.002 0.000 0.198 176 R C 1.225 177.460 176.300 -0.108 0.000 0.988 176 R CA 0.786 56.789 56.100 -0.161 0.000 1.041 176 R CB 0.002 30.197 30.300 -0.175 0.000 0.926 176 R HN 0.358 nan 8.270 nan 0.000 0.476 177 G N 0.779 109.532 108.800 -0.080 0.000 2.134 177 G HA2 -0.206 3.752 3.960 -0.002 0.000 0.209 177 G HA3 -0.206 3.752 3.960 -0.002 0.000 0.209 177 G C -0.201 174.657 174.900 -0.069 0.000 0.993 177 G CA -0.303 44.727 45.100 -0.116 0.000 0.669 177 G HN 0.391 nan 8.290 nan 0.000 0.519 178 H N -0.271 118.839 119.070 0.067 0.000 2.502 178 H HA 0.504 5.059 4.556 -0.002 0.000 0.327 178 H C 1.104 176.482 175.328 0.084 0.000 1.099 178 H CA -0.113 56.012 56.048 0.130 0.000 1.323 178 H CB 1.402 31.207 29.762 0.073 0.000 1.450 178 H HN 0.205 nan 8.280 nan 0.000 0.502 179 R N 1.243 121.863 120.500 0.201 0.000 2.568 179 R HA 0.073 4.412 4.340 -0.002 0.000 0.254 179 R C -0.395 175.985 176.300 0.132 0.000 0.925 179 R CA 0.117 56.199 56.100 -0.030 0.000 1.025 179 R CB 0.911 30.829 30.300 -0.636 0.000 1.428 179 R HN 0.643 nan 8.270 nan 0.000 0.573 180 E N 1.546 121.915 120.200 0.281 0.000 2.070 180 E HA 0.331 4.679 4.350 -0.002 0.000 0.261 180 E C -0.910 175.852 176.600 0.269 0.000 0.926 180 E CA -0.111 56.531 56.400 0.403 0.000 0.760 180 E CB 1.400 31.333 29.700 0.389 0.000 1.133 180 E HN 0.101 nan 8.360 nan 0.000 0.420 181 I N 1.561 122.350 120.570 0.365 0.000 2.493 181 I HA 0.514 4.682 4.170 -0.002 0.000 0.298 181 I C 0.672 176.987 176.117 0.331 0.000 0.998 181 I CA -0.904 60.568 61.300 0.287 0.000 1.137 181 I CB 2.007 40.227 38.000 0.365 0.000 1.310 181 I HN 0.398 nan 8.210 nan 0.000 0.445 182 G N 3.918 112.792 108.800 0.124 0.000 2.489 182 G HA2 0.742 4.701 3.960 -0.002 0.000 0.327 182 G HA3 0.742 4.701 3.960 -0.002 0.000 0.327 182 G C -1.211 173.711 174.900 0.036 0.000 1.189 182 G CA -0.531 44.623 45.100 0.090 0.000 0.962 182 G HN 0.378 nan 8.290 nan 0.000 0.486 183 V N 0.660 120.567 119.914 -0.011 0.000 2.733 183 V HA 0.416 4.535 4.120 -0.002 0.000 0.306 183 V C -0.663 175.328 176.094 -0.172 0.000 1.084 183 V CA -0.497 61.700 62.300 -0.171 0.000 0.905 183 V CB 1.842 33.548 31.823 -0.195 0.000 1.010 183 V HN 0.679 nan 8.190 nan 0.000 0.424 184 I N 6.280 126.683 120.570 -0.279 0.000 2.428 184 I HA 0.400 4.569 4.170 -0.002 0.000 0.279 184 I C -2.550 173.363 176.117 -0.340 0.000 1.040 184 I CA -1.692 59.462 61.300 -0.244 0.000 1.171 184 I CB 1.948 39.826 38.000 -0.202 0.000 1.312 184 I HN 0.421 nan 8.210 nan 0.000 0.470 185 P HA 0.270 nan 4.420 nan 0.000 0.284 185 P C 0.418 177.523 177.300 -0.325 0.000 1.258 185 P CA -0.086 62.838 63.100 -0.293 0.000 0.824 185 P CB 1.423 33.009 31.700 -0.190 0.000 1.038 186 G N 2.159 110.737 108.800 -0.369 0.000 2.711 186 G HA2 0.336 4.294 3.960 -0.002 0.000 0.186 186 G HA3 0.336 4.294 3.960 -0.002 0.000 0.186 186 G C -2.400 172.221 174.900 -0.464 0.000 1.635 186 G CA -0.687 44.035 45.100 -0.629 0.000 1.065 186 G HN 0.351 nan 8.290 nan 0.000 0.545 195 G N 0.190 109.040 108.800 0.084 0.000 2.447 195 G HA2 0.062 4.021 3.960 -0.002 0.000 0.211 195 G HA3 0.062 4.021 3.960 -0.002 0.000 0.211 195 G C 1.439 176.412 174.900 0.122 0.000 1.184 195 G CA 1.002 46.208 45.100 0.176 0.000 0.813 195 G HN 0.402 nan 8.290 nan 0.000 0.540 196 R N -0.465 120.060 120.500 0.042 0.000 2.132 196 R HA -0.117 4.221 4.340 -0.002 0.000 0.233 196 R C 2.509 178.859 176.300 0.083 0.000 1.125 196 R CA 1.771 57.871 56.100 -0.001 0.000 0.914 196 R CB -0.826 29.386 30.300 -0.146 0.000 0.845 196 R HN 0.313 nan 8.270 nan 0.000 0.431 197 L N 0.548 121.829 121.223 0.097 0.000 2.021 197 L HA -0.244 4.094 4.340 -0.002 0.000 0.215 197 L C 2.237 179.207 176.870 0.167 0.000 1.074 197 L CA 2.298 57.236 54.840 0.164 0.000 0.760 197 L CB -0.679 41.430 42.059 0.083 0.000 0.889 197 L HN 0.306 nan 8.230 nan 0.000 0.433 198 A N -0.756 122.131 122.820 0.111 0.000 1.940 198 A HA -0.110 4.209 4.320 -0.002 0.000 0.219 198 A C 2.351 179.886 177.584 -0.082 0.000 1.176 198 A CA 1.663 53.779 52.037 0.132 0.000 0.631 198 A CB -1.595 17.575 19.000 0.283 0.000 0.814 198 A HN 0.561 nan 8.150 nan 0.000 0.446 199 G N -1.194 107.349 108.800 -0.427 0.000 2.421 199 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.216 199 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.216 199 G C 1.475 176.251 174.900 -0.207 0.000 1.171 199 G CA 1.172 45.740 45.100 -0.887 0.000 0.775 199 G HN 0.533 nan 8.290 nan 0.000 0.543 200 F N 0.568 120.428 119.950 -0.149 0.000 2.171 200 F HA 0.034 4.560 4.527 -0.003 0.000 0.300 200 F C 2.506 178.288 175.800 -0.030 0.000 1.090 200 F CA 1.586 59.527 58.000 -0.098 0.000 1.293 200 F CB -0.010 38.992 39.000 0.003 0.000 1.013 200 F HN 0.100 nan 8.300 nan 0.000 0.486 201 M N 0.654 120.265 119.600 0.019 0.000 2.254 201 M HA -0.082 4.397 4.480 -0.002 0.000 0.265 201 M C 2.164 178.422 176.300 -0.070 0.000 1.066 201 M CA 1.456 56.722 55.300 -0.057 0.000 1.123 201 M CB -0.579 32.075 32.600 0.089 0.000 1.388 201 M HN 0.122 nan 8.290 nan 0.000 0.425 202 K N -0.195 120.213 120.400 0.014 0.000 2.103 202 K HA -0.115 4.203 4.320 -0.002 0.000 0.207 202 K C 1.736 178.395 176.600 0.099 0.000 1.048 202 K CA 1.681 58.032 56.287 0.106 0.000 0.930 202 K CB -0.156 32.488 32.500 0.240 0.000 0.716 202 K HN 0.282 nan 8.250 nan 0.000 0.444 203 A N 0.274 123.103 122.820 0.015 0.000 1.929 203 A HA -0.058 4.261 4.320 -0.002 0.000 0.216 203 A C 1.988 179.458 177.584 -0.189 0.000 1.176 203 A CA 1.101 53.078 52.037 -0.100 0.000 0.628 203 A CB -0.353 18.389 19.000 -0.431 0.000 0.816 203 A HN 0.272 nan 8.150 nan 0.000 0.444 204 M N -0.039 119.369 119.600 -0.319 0.000 2.067 204 M HA -0.111 4.367 4.480 -0.002 0.000 0.260 204 M C 1.998 178.215 176.300 -0.138 0.000 1.069 204 M CA 1.900 57.023 55.300 -0.295 0.000 1.117 204 M CB -1.263 31.097 32.600 -0.399 0.000 1.334 204 M HN 0.722 nan 8.290 nan 0.000 0.407 205 E N 0.294 120.439 120.200 -0.092 0.000 2.038 205 E HA -0.277 4.072 4.350 -0.002 0.000 0.195 205 E C 1.877 178.465 176.600 -0.020 0.000 1.000 205 E CA 1.824 58.204 56.400 -0.034 0.000 0.803 205 E CB -0.383 29.319 29.700 0.003 0.000 0.750 205 E HN 0.630 nan 8.360 nan 0.000 0.448 206 E N -0.201 120.000 120.200 0.003 0.000 2.331 206 E HA -0.180 4.168 4.350 -0.002 0.000 0.199 206 E C 1.366 177.958 176.600 -0.013 0.000 1.008 206 E CA 1.050 57.461 56.400 0.018 0.000 0.843 206 E CB -0.089 29.659 29.700 0.080 0.000 0.761 206 E HN 0.367 nan 8.360 nan 0.000 0.507 207 A N 0.144 122.939 122.820 -0.041 0.000 2.390 207 A HA 0.304 4.622 4.320 -0.002 0.000 0.232 207 A C 1.010 178.561 177.584 -0.054 0.000 1.233 207 A CA 0.224 52.230 52.037 -0.052 0.000 0.907 207 A CB 0.024 18.991 19.000 -0.055 0.000 0.967 207 A HN 0.383 nan 8.150 nan 0.000 0.512 208 M N -1.295 118.275 119.600 -0.050 0.000 2.808 208 M HA -0.152 4.327 4.480 -0.002 0.000 0.212 208 M C -0.996 175.275 176.300 -0.049 0.000 0.518 208 M CA 0.481 55.754 55.300 -0.045 0.000 0.702 208 M CB -1.646 30.929 32.600 -0.042 0.000 2.583 208 M HN 0.351 nan 8.290 nan 0.000 0.608 209 I N 0.991 121.527 120.570 -0.058 0.000 2.315 209 I HA 0.231 4.399 4.170 -0.002 0.000 0.291 209 I C 0.698 176.793 176.117 -0.037 0.000 1.006 209 I CA -0.188 61.082 61.300 -0.050 0.000 1.265 209 I CB 1.368 39.336 38.000 -0.053 0.000 1.387 209 I HN 0.089 nan 8.210 nan 0.000 0.475 210 K N 6.272 126.653 120.400 -0.031 0.000 2.218 210 K HA 0.464 4.783 4.320 -0.002 0.000 0.276 210 K C -1.197 175.383 176.600 -0.033 0.000 1.022 210 K CA -0.388 55.873 56.287 -0.042 0.000 0.946 210 K CB 1.092 33.556 32.500 -0.060 0.000 1.000 210 K HN 0.409 nan 8.250 nan 0.000 0.468 211 V N 5.964 125.860 119.914 -0.030 0.000 2.350 211 V HA 0.272 4.391 4.120 -0.002 0.000 0.285 211 V C -2.270 173.749 176.094 -0.125 0.000 1.014 211 V CA -1.975 60.331 62.300 0.010 0.000 0.831 211 V CB 1.003 32.917 31.823 0.150 0.000 1.000 211 V HN 0.850 nan 8.190 nan 0.000 0.433 212 P HA 0.170 nan 4.420 nan 0.000 0.268 212 P C 0.889 178.044 177.300 -0.242 0.000 1.204 212 P CA -0.084 62.729 63.100 -0.479 0.000 0.768 212 P CB 0.863 31.891 31.700 -1.120 0.000 0.842 213 E N 1.265 121.374 120.200 -0.151 0.000 2.153 213 E HA -0.140 4.209 4.350 -0.002 0.000 0.194 213 E C 1.644 178.225 176.600 -0.032 0.000 0.988 213 E CA 1.568 57.933 56.400 -0.058 0.000 0.811 213 E CB -0.375 29.296 29.700 -0.048 0.000 0.746 213 E HN 0.536 nan 8.360 nan 0.000 0.466 214 S N -0.717 114.934 115.700 -0.081 0.000 2.547 214 S HA -0.101 4.368 4.470 -0.002 0.000 0.235 214 S C 0.991 175.717 174.600 0.211 0.000 0.980 214 S CA 0.160 58.370 58.200 0.017 0.000 0.941 214 S CB -0.303 62.897 63.200 -0.001 0.000 0.763 214 S HN 0.221 nan 8.310 nan 0.000 0.532 215 W N 1.407 122.691 121.300 -0.027 0.000 3.123 215 W HA 0.544 5.202 4.660 -0.003 0.000 0.383 215 W C -0.233 176.270 176.519 -0.027 0.000 1.102 215 W CA -1.721 55.605 57.345 -0.032 0.000 1.865 215 W CB -0.213 29.227 29.460 -0.033 0.000 1.111 215 W HN 0.192 nan 8.180 nan 0.000 0.621 216 I N 1.880 122.549 120.570 0.164 0.000 2.354 216 I HA 0.282 4.451 4.170 -0.002 0.000 0.286 216 I C -0.547 175.583 176.117 0.023 0.000 1.007 216 I CA -0.654 60.692 61.300 0.076 0.000 1.167 216 I CB 1.317 39.352 38.000 0.060 0.000 1.320 216 I HN -0.481 nan 8.210 nan 0.000 0.458 217 V N 5.873 125.776 119.914 -0.018 0.000 2.447 217 V HA 0.246 4.365 4.120 -0.002 0.000 0.292 217 V C 0.136 176.178 176.094 -0.087 0.000 1.021 217 V CA -0.886 61.390 62.300 -0.041 0.000 0.850 217 V CB 1.710 33.514 31.823 -0.031 0.000 1.005 217 V HN 0.635 nan 8.190 nan 0.000 0.426 218 Q N 2.350 122.094 119.800 -0.094 0.000 2.315 218 Q HA 0.322 4.660 4.340 -0.002 0.000 0.289 218 Q C 0.555 176.461 176.000 -0.157 0.000 1.044 218 Q CA 0.559 56.279 55.803 -0.139 0.000 0.920 218 Q CB 1.767 30.429 28.738 -0.127 0.000 1.214 218 Q HN 0.955 nan 8.270 nan 0.000 0.392 219 G N 1.100 109.764 108.800 -0.226 0.000 2.820 219 G HA2 0.372 4.330 3.960 -0.002 0.000 0.291 219 G HA3 0.372 4.330 3.960 -0.002 0.000 0.291 219 G C -0.421 174.281 174.900 -0.330 0.000 1.323 219 G CA -0.523 44.437 45.100 -0.233 0.000 1.055 219 G HN 0.692 nan 8.290 nan 0.000 0.520 220 D N -3.474 116.746 120.400 -0.300 0.000 2.520 220 D HA 0.220 4.859 4.640 -0.002 0.000 0.223 220 D C 0.490 176.606 176.300 -0.307 0.000 1.186 220 D CA -0.384 53.414 54.000 -0.337 0.000 0.821 220 D CB 0.241 40.952 40.800 -0.149 0.000 1.072 220 D HN 0.265 nan 8.370 nan 0.000 0.518 221 F N -0.645 119.272 119.950 -0.055 0.000 1.984 221 F HA -0.151 4.374 4.527 -0.002 0.000 0.463 221 F C -0.165 175.624 175.800 -0.018 0.000 0.525 221 F CA 0.093 58.070 58.000 -0.039 0.000 1.992 221 F CB -1.227 37.749 39.000 -0.039 0.000 2.756 221 F HN -0.076 nan 8.300 nan 0.000 0.243 222 E N 2.396 122.666 120.200 0.116 0.000 2.191 222 E HA 0.360 4.708 4.350 -0.002 0.000 0.278 222 E C -1.682 174.941 176.600 0.039 0.000 0.972 222 E CA -2.005 54.439 56.400 0.074 0.000 0.804 222 E CB 0.875 30.605 29.700 0.051 0.000 1.110 222 E HN -0.108 nan 8.360 nan 0.000 0.394 223 P HA -0.253 nan 4.420 nan 0.000 0.218 223 P C 1.147 178.472 177.300 0.042 0.000 1.152 223 P CA 1.465 64.582 63.100 0.029 0.000 0.857 223 P CB 0.439 32.142 31.700 0.006 0.000 0.787 224 E N -0.151 120.053 120.200 0.006 0.000 2.204 224 E HA -0.133 4.215 4.350 -0.002 0.000 0.194 224 E C 1.959 178.584 176.600 0.042 0.000 0.989 224 E CA 1.330 57.727 56.400 -0.004 0.000 0.824 224 E CB -0.146 29.520 29.700 -0.056 0.000 0.756 224 E HN 0.310 nan 8.360 nan 0.000 0.477 225 S N -0.689 115.020 115.700 0.014 0.000 2.371 225 S HA -0.030 4.439 4.470 -0.002 0.000 0.224 225 S C 2.177 176.776 174.600 -0.002 0.000 1.029 225 S CA 0.816 59.011 58.200 -0.009 0.000 0.978 225 S CB -0.518 62.647 63.200 -0.058 0.000 0.833 225 S HN 0.321 nan 8.310 nan 0.000 0.466 226 G N -0.013 108.789 108.800 0.004 0.000 2.408 226 G HA2 -0.158 3.800 3.960 -0.002 0.000 0.217 226 G HA3 -0.158 3.800 3.960 -0.002 0.000 0.217 226 G C 1.288 176.202 174.900 0.022 0.000 1.150 226 G CA 0.792 45.884 45.100 -0.013 0.000 0.776 226 G HN 0.554 nan 8.290 nan 0.000 0.542 227 Y N 1.379 121.645 120.300 -0.057 0.000 2.181 227 Y HA -0.034 4.515 4.550 -0.002 0.000 0.288 227 Y C 2.978 178.849 175.900 -0.047 0.000 1.146 227 Y CA 1.671 59.740 58.100 -0.051 0.000 1.164 227 Y CB -0.087 38.345 38.460 -0.047 0.000 0.982 227 Y HN 0.073 nan 8.280 nan 0.000 0.515 228 R N -0.379 120.261 120.500 0.233 0.000 2.092 228 R HA -0.082 4.256 4.340 -0.002 0.000 0.231 228 R C 2.506 178.814 176.300 0.012 0.000 1.119 228 R CA 0.981 57.158 56.100 0.128 0.000 0.970 228 R CB -0.564 29.785 30.300 0.082 0.000 0.864 228 R HN 0.408 nan 8.270 nan 0.000 0.440 229 A N 1.082 123.892 122.820 -0.016 0.000 1.877 229 A HA -0.215 4.104 4.320 -0.002 0.000 0.216 229 A C 2.122 179.661 177.584 -0.075 0.000 1.186 229 A CA 1.486 53.493 52.037 -0.050 0.000 0.620 229 A CB -0.390 18.567 19.000 -0.071 0.000 0.822 229 A HN 0.210 nan 8.150 nan 0.000 0.443 230 M N -0.260 119.275 119.600 -0.108 0.000 2.159 230 M HA -0.162 4.317 4.480 -0.002 0.000 0.263 230 M C 2.218 178.428 176.300 -0.150 0.000 1.063 230 M CA 2.245 57.461 55.300 -0.140 0.000 1.110 230 M CB -0.517 31.977 32.600 -0.177 0.000 1.374 230 M HN 0.607 nan 8.290 nan 0.000 0.411 231 Q N -0.727 118.969 119.800 -0.172 0.000 2.124 231 Q HA -0.225 4.114 4.340 -0.002 0.000 0.202 231 Q C 2.112 178.065 176.000 -0.078 0.000 0.977 231 Q CA 1.522 57.236 55.803 -0.149 0.000 0.850 231 Q CB -0.185 28.458 28.738 -0.158 0.000 0.901 231 Q HN 0.642 nan 8.270 nan 0.000 0.429 232 Q N 0.026 119.795 119.800 -0.052 0.000 2.119 232 Q HA -0.127 4.212 4.340 -0.002 0.000 0.201 232 Q C 2.102 178.094 176.000 -0.013 0.000 0.972 232 Q CA 1.263 57.055 55.803 -0.018 0.000 0.847 232 Q CB 0.047 28.781 28.738 -0.006 0.000 0.903 232 Q HN 0.502 nan 8.270 nan 0.000 0.433 233 I N 0.272 120.816 120.570 -0.044 0.000 2.233 233 I HA -0.265 3.904 4.170 -0.002 0.000 0.243 233 I C 2.139 178.180 176.117 -0.127 0.000 1.093 233 I CA 0.777 62.036 61.300 -0.069 0.000 1.380 233 I CB -0.083 37.842 38.000 -0.126 0.000 1.067 233 I HN 0.162 nan 8.210 nan 0.000 0.413 234 L N 0.336 121.481 121.223 -0.130 0.000 2.275 234 L HA -0.098 4.241 4.340 -0.002 0.000 0.215 234 L C 1.523 178.351 176.870 -0.070 0.000 1.119 234 L CA 0.692 55.456 54.840 -0.127 0.000 0.790 234 L CB -0.361 41.624 42.059 -0.122 0.000 0.919 234 L HN 0.310 nan 8.230 nan 0.000 0.443 235 S N 0.069 115.743 115.700 -0.043 0.000 3.812 235 S HA 0.320 4.788 4.470 -0.002 0.000 0.195 235 S C -0.084 174.531 174.600 0.026 0.000 1.460 235 S CA -0.697 57.497 58.200 -0.010 0.000 1.052 235 S CB -0.133 63.060 63.200 -0.012 0.000 1.385 235 S HN 0.331 nan 8.310 nan 0.000 0.490 236 Q N -0.042 119.786 119.800 0.046 0.000 2.377 236 Q HA 0.341 4.680 4.340 -0.002 0.000 0.279 236 Q C -2.594 173.480 176.000 0.123 0.000 1.049 236 Q CA -2.357 53.507 55.803 0.102 0.000 0.825 236 Q CB 1.256 30.097 28.738 0.172 0.000 1.401 236 Q HN 0.036 nan 8.270 nan 0.000 0.404 237 P HA -0.240 nan 4.420 nan 0.000 0.217 237 P C -0.298 177.138 177.300 0.227 0.000 1.162 237 P CA 1.673 64.858 63.100 0.142 0.000 0.901 237 P CB 0.111 31.894 31.700 0.138 0.000 0.793 238 H N -0.616 118.560 119.070 0.178 0.000 2.466 238 H HA 0.471 5.026 4.556 -0.002 0.000 0.338 238 H C 0.105 175.605 175.328 0.286 0.000 1.091 238 H CA -1.185 55.013 56.048 0.250 0.000 1.207 238 H CB 0.940 30.893 29.762 0.318 0.000 1.466 238 H HN -0.084 nan 8.280 nan 0.000 0.493 239 R N 4.047 124.695 120.500 0.248 0.000 2.867 239 R HA 0.542 4.880 4.340 -0.002 0.000 0.268 239 R C -3.132 172.760 176.300 -0.680 0.000 1.014 239 R CA -2.081 53.794 56.100 -0.376 0.000 0.946 239 R CB 1.314 31.473 30.300 -0.235 0.000 1.208 239 R HN 0.340 nan 8.270 nan 0.000 0.477 240 P HA 0.118 nan 4.420 nan 0.000 0.282 240 P C -0.088 177.045 177.300 -0.278 0.000 1.287 240 P CA -0.451 62.164 63.100 -0.807 0.000 0.792 240 P CB 1.123 32.285 31.700 -0.898 0.000 1.163 241 T N -4.381 110.142 114.554 -0.052 0.000 3.023 241 T HA 0.558 4.907 4.350 -0.002 0.000 0.253 241 T C 0.453 175.164 174.700 0.018 0.000 1.038 241 T CA -0.054 62.097 62.100 0.085 0.000 0.962 241 T CB -0.158 68.875 68.868 0.275 0.000 1.018 241 T HN 0.607 nan 8.240 nan 0.000 0.521 242 A N 0.565 123.326 122.820 -0.099 0.000 2.549 242 A HA 0.738 5.057 4.320 -0.002 0.000 0.297 242 A C -1.374 176.141 177.584 -0.114 0.000 1.061 242 A CA -0.711 51.181 52.037 -0.242 0.000 0.690 242 A CB 2.000 20.656 19.000 -0.574 0.000 1.287 242 A HN 0.288 nan 8.150 nan 0.000 0.402 243 V N 1.812 121.676 119.914 -0.082 0.000 2.638 243 V HA 0.519 4.637 4.120 -0.002 0.000 0.306 243 V C -1.167 174.952 176.094 0.041 0.000 1.052 243 V CA -0.449 61.826 62.300 -0.041 0.000 0.885 243 V CB 1.687 33.456 31.823 -0.090 0.000 0.999 243 V HN 0.860 nan 8.190 nan 0.000 0.424 244 F N 5.025 124.860 119.950 -0.192 0.000 2.391 244 F HA 0.565 5.091 4.527 -0.003 0.000 0.359 244 F C -0.031 175.643 175.800 -0.210 0.000 1.122 244 F CA -1.315 56.538 58.000 -0.244 0.000 1.120 244 F CB 0.795 39.457 39.000 -0.564 0.000 1.142 244 F HN 0.556 nan 8.300 nan 0.000 0.483 245 C N 6.048 125.112 119.300 -0.393 0.000 2.239 245 C HA 0.539 4.998 4.460 -0.002 0.000 0.325 245 C C 1.460 176.067 174.990 -0.639 0.000 1.231 245 C CA -0.299 58.450 59.018 -0.449 0.000 1.652 245 C CB -0.623 27.034 27.740 -0.139 0.000 2.284 245 C HN 1.055 nan 8.230 nan 0.000 0.499 246 G N 3.773 112.152 108.800 -0.701 0.000 3.318 246 G HA2 0.451 4.410 3.960 -0.002 0.000 0.230 246 G HA3 0.451 4.410 3.960 -0.002 0.000 0.230 246 G C 0.556 175.411 174.900 -0.076 0.000 1.317 246 G CA 0.601 45.400 45.100 -0.502 0.000 1.197 246 G HN 1.327 nan 8.290 nan 0.000 0.514 247 G N -0.484 108.338 108.800 0.036 0.000 2.299 247 G HA2 0.308 4.266 3.960 -0.002 0.000 0.312 247 G HA3 0.308 4.266 3.960 -0.002 0.000 0.312 247 G C -0.157 174.840 174.900 0.162 0.000 1.654 247 G CA -0.515 44.698 45.100 0.189 0.000 0.912 247 G HN -0.054 nan 8.290 nan 0.000 0.667 248 D N 1.251 121.757 120.400 0.176 0.000 2.123 248 D HA -0.118 4.520 4.640 -0.002 0.000 0.196 248 D C 2.567 179.039 176.300 0.286 0.000 0.992 248 D CA 0.671 54.797 54.000 0.209 0.000 0.833 248 D CB 0.278 41.158 40.800 0.133 0.000 0.954 248 D HN 0.386 nan 8.370 nan 0.000 0.455 249 I N 0.333 121.035 120.570 0.221 0.000 2.286 249 I HA -0.177 3.992 4.170 -0.002 0.000 0.248 249 I C 2.345 178.536 176.117 0.124 0.000 1.115 249 I CA 0.777 62.190 61.300 0.188 0.000 1.392 249 I CB -0.680 37.409 38.000 0.149 0.000 1.065 249 I HN 0.105 nan 8.210 nan 0.000 0.418 250 M N 0.359 120.031 119.600 0.121 0.000 2.200 250 M HA -0.092 4.386 4.480 -0.002 0.000 0.265 250 M C 2.307 178.630 176.300 0.037 0.000 1.066 250 M CA 1.571 56.906 55.300 0.058 0.000 1.127 250 M CB -0.030 32.585 32.600 0.025 0.000 1.379 250 M HN 0.185 nan 8.290 nan 0.000 0.420 251 A N 0.158 123.023 122.820 0.075 0.000 2.019 251 A HA -0.213 4.106 4.320 -0.002 0.000 0.219 251 A C 2.153 179.755 177.584 0.030 0.000 1.164 251 A CA 1.603 53.682 52.037 0.070 0.000 0.644 251 A CB -0.785 18.298 19.000 0.140 0.000 0.805 251 A HN 0.669 nan 8.150 nan 0.000 0.449 252 M N -0.318 119.266 119.600 -0.027 0.000 2.132 252 M HA -0.098 4.380 4.480 -0.002 0.000 0.263 252 M C 2.010 178.225 176.300 -0.141 0.000 1.065 252 M CA 1.891 57.006 55.300 -0.307 0.000 1.122 252 M CB -0.411 31.887 32.600 -0.503 0.000 1.365 252 M HN 0.399 nan 8.290 nan 0.000 0.411 253 G N -0.692 108.088 108.800 -0.034 0.000 2.471 253 G HA2 -0.035 3.924 3.960 -0.002 0.000 0.219 253 G HA3 -0.035 3.924 3.960 -0.002 0.000 0.219 253 G C 1.412 176.336 174.900 0.040 0.000 1.125 253 G CA 0.791 45.933 45.100 0.070 0.000 0.775 253 G HN 0.615 nan 8.290 nan 0.000 0.548 254 A N 0.321 123.121 122.820 -0.033 0.000 1.930 254 A HA 0.235 4.554 4.320 -0.002 0.000 0.215 254 A C 2.246 179.765 177.584 -0.108 0.000 1.176 254 A CA 0.862 52.844 52.037 -0.092 0.000 0.632 254 A CB -0.283 18.673 19.000 -0.073 0.000 0.819 254 A HN 0.256 nan 8.150 nan 0.000 0.445 255 L N -0.390 120.790 121.223 -0.072 0.000 2.046 255 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 255 L C 2.755 179.580 176.870 -0.074 0.000 1.077 255 L CA 1.518 56.321 54.840 -0.062 0.000 0.747 255 L CB -1.369 40.657 42.059 -0.056 0.000 0.896 255 L HN 0.622 nan 8.230 nan 0.000 0.432 256 C N -0.785 118.481 119.300 -0.057 0.000 2.413 256 C HA -0.192 4.267 4.460 -0.002 0.000 0.278 256 C C 3.035 177.969 174.990 -0.094 0.000 1.224 256 C CA 0.931 59.950 59.018 0.000 0.000 1.732 256 C CB -1.131 26.694 27.740 0.140 0.000 2.050 256 C HN 0.601 nan 8.230 nan 0.000 0.463 257 A N 0.579 123.169 122.820 -0.383 0.000 1.892 257 A HA -0.010 4.308 4.320 -0.002 0.000 0.218 257 A C 2.495 179.883 177.584 -0.326 0.000 1.188 257 A CA 2.794 54.392 52.037 -0.731 0.000 0.631 257 A CB -1.351 16.985 19.000 -1.107 0.000 0.822 257 A HN 0.948 nan 8.150 nan 0.000 0.447 258 A N -0.129 122.558 122.820 -0.220 0.000 1.859 258 A HA -0.278 4.041 4.320 -0.002 0.000 0.217 258 A C 1.873 179.399 177.584 -0.096 0.000 1.198 258 A CA 2.419 54.373 52.037 -0.138 0.000 0.629 258 A CB -1.040 17.899 19.000 -0.102 0.000 0.830 258 A HN 0.538 nan 8.150 nan 0.000 0.446 259 D N -0.710 119.646 120.400 -0.073 0.000 2.106 259 D HA -0.187 4.452 4.640 -0.002 0.000 0.191 259 D C 1.938 178.219 176.300 -0.030 0.000 0.997 259 D CA 1.871 55.848 54.000 -0.039 0.000 0.834 259 D CB -0.220 40.568 40.800 -0.021 0.000 0.956 259 D HN 0.640 nan 8.370 nan 0.000 0.448 260 E N -0.962 119.220 120.200 -0.030 0.000 2.204 260 E HA -0.138 4.211 4.350 -0.002 0.000 0.195 260 E C 2.060 178.648 176.600 -0.021 0.000 0.990 260 E CA 0.624 57.024 56.400 -0.001 0.000 0.821 260 E CB -0.058 29.680 29.700 0.063 0.000 0.750 260 E HN 0.438 nan 8.360 nan 0.000 0.477 261 M N -1.155 118.409 119.600 -0.059 0.000 2.562 261 M HA 0.035 4.513 4.480 -0.002 0.000 0.257 261 M C 1.165 177.444 176.300 -0.035 0.000 1.099 261 M CA 0.910 56.179 55.300 -0.051 0.000 1.099 261 M CB 0.641 33.194 32.600 -0.078 0.000 1.427 261 M HN 0.306 nan 8.290 nan 0.000 0.489 262 G N 0.937 109.718 108.800 -0.032 0.000 2.148 262 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.203 262 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.203 262 G C -0.344 174.541 174.900 -0.025 0.000 0.993 262 G CA -0.587 44.500 45.100 -0.022 0.000 0.661 262 G HN 0.271 nan 8.290 nan 0.000 0.518 263 L N 1.869 123.070 121.223 -0.036 0.000 2.276 263 L HA 0.533 4.872 4.340 -0.002 0.000 0.286 263 L C 0.997 177.850 176.870 -0.028 0.000 1.061 263 L CA -0.578 54.240 54.840 -0.036 0.000 0.807 263 L CB 0.924 42.953 42.059 -0.051 0.000 1.177 263 L HN 0.058 nan 8.230 nan 0.000 0.429 264 R N 3.216 123.705 120.500 -0.018 0.000 2.296 264 R HA 0.332 4.670 4.340 -0.002 0.000 0.323 264 R C -0.886 175.410 176.300 -0.007 0.000 1.067 264 R CA -0.339 55.756 56.100 -0.010 0.000 0.946 264 R CB 0.704 31.001 30.300 -0.005 0.000 0.991 264 R HN 0.290 nan 8.270 nan 0.000 0.448 265 V N 6.196 126.108 119.914 -0.003 0.000 2.459 265 V HA 0.212 4.330 4.120 -0.002 0.000 0.295 265 V C -1.390 174.714 176.094 0.017 0.000 1.029 265 V CA -1.465 60.837 62.300 0.003 0.000 0.874 265 V CB 2.013 33.836 31.823 -0.001 0.000 0.985 265 V HN 0.612 nan 8.190 nan 0.000 0.438 266 P HA 0.055 nan 4.420 nan 0.000 0.249 266 P C 0.999 178.318 177.300 0.033 0.000 1.229 266 P CA 0.175 63.294 63.100 0.031 0.000 0.788 266 P CB 0.521 32.250 31.700 0.048 0.000 1.072 267 Q N 0.575 120.388 119.800 0.021 0.000 2.133 267 Q HA -0.181 4.157 4.340 -0.002 0.000 0.208 267 Q C 1.153 177.160 176.000 0.013 0.000 0.991 267 Q CA 2.186 57.999 55.803 0.015 0.000 0.867 267 Q CB -0.495 28.246 28.738 0.006 0.000 0.911 267 Q HN 0.323 nan 8.270 nan 0.000 0.417 268 D N -1.941 118.463 120.400 0.006 0.000 2.422 268 D HA 0.094 4.732 4.640 -0.002 0.000 0.218 268 D C -0.323 175.977 176.300 0.000 0.000 1.047 268 D CA 0.414 54.414 54.000 -0.001 0.000 0.885 268 D CB 0.910 41.702 40.800 -0.014 0.000 1.035 268 D HN 0.132 nan 8.370 nan 0.000 0.502 269 V N -1.496 118.416 119.914 -0.003 0.000 2.777 269 V HA 0.621 4.740 4.120 -0.002 0.000 0.306 269 V C -0.313 175.772 176.094 -0.016 0.000 1.112 269 V CA -0.971 61.316 62.300 -0.021 0.000 0.917 269 V CB 1.943 33.729 31.823 -0.062 0.000 1.018 269 V HN -0.207 nan 8.190 nan 0.000 0.426 270 S N 4.304 119.979 115.700 -0.041 0.000 2.585 270 S HA 0.868 5.336 4.470 -0.002 0.000 0.277 270 S C -0.671 173.889 174.600 -0.067 0.000 1.241 270 S CA -0.456 57.707 58.200 -0.062 0.000 1.041 270 S CB 1.345 64.421 63.200 -0.208 0.000 0.987 270 S HN 0.916 nan 8.310 nan 0.000 0.512 271 L N 3.773 124.992 121.223 -0.008 0.000 2.455 271 L HA 0.709 5.047 4.340 -0.002 0.000 0.264 271 L C -1.257 175.657 176.870 0.073 0.000 0.968 271 L CA -0.675 54.178 54.840 0.021 0.000 0.827 271 L CB 1.515 43.586 42.059 0.021 0.000 1.317 271 L HN 0.747 nan 8.230 nan 0.000 0.407 272 I N 3.113 123.757 120.570 0.123 0.000 2.582 272 I HA 0.822 4.990 4.170 -0.002 0.000 0.292 272 I C -0.072 176.193 176.117 0.246 0.000 1.066 272 I CA -0.137 61.261 61.300 0.164 0.000 1.053 272 I CB 2.013 40.115 38.000 0.171 0.000 1.241 272 I HN 0.721 nan 8.210 nan 0.000 0.421 273 G N 4.842 113.762 108.800 0.199 0.000 2.990 273 G HA2 0.476 4.435 3.960 -0.002 0.000 0.208 273 G HA3 0.476 4.435 3.960 -0.002 0.000 0.208 273 G C -2.110 172.984 174.900 0.324 0.000 1.334 273 G CA -0.382 44.842 45.100 0.207 0.000 1.024 273 G HN 0.571 nan 8.290 nan 0.000 0.574 274 Y N -0.910 119.459 120.300 0.115 0.000 2.482 274 Y HA 0.468 5.017 4.550 -0.003 0.000 0.334 274 Y C -0.205 175.732 175.900 0.062 0.000 1.091 274 Y CA -0.323 57.856 58.100 0.131 0.000 1.027 274 Y CB 2.199 40.766 38.460 0.179 0.000 1.306 274 Y HN 0.656 nan 8.280 nan 0.000 0.446 275 D N 1.466 121.856 120.400 -0.017 0.000 1.648 275 D HA -0.183 4.455 4.640 -0.002 0.000 0.262 275 D C -0.693 175.570 176.300 -0.062 0.000 0.527 275 D CA 1.007 55.001 54.000 -0.011 0.000 1.187 275 D CB -0.889 39.938 40.800 0.045 0.000 1.442 275 D HN 0.510 nan 8.370 nan 0.000 0.801 276 N N 0.356 119.035 118.700 -0.034 0.000 2.765 276 N HA -0.134 4.604 4.740 -0.002 0.000 0.254 276 N C -0.299 175.207 175.510 -0.007 0.000 1.094 276 N CA 0.898 53.940 53.050 -0.015 0.000 0.680 276 N CB -1.383 37.179 38.487 0.124 0.000 0.902 276 N HN 0.512 nan 8.380 nan 0.000 0.557 277 V N -0.201 119.682 119.914 -0.053 0.000 3.237 277 V HA 0.266 4.385 4.120 -0.002 0.000 0.305 277 V C 1.956 178.019 176.094 -0.053 0.000 1.096 277 V CA 0.127 62.408 62.300 -0.031 0.000 1.130 277 V CB 0.846 32.673 31.823 0.007 0.000 1.048 277 V HN 0.411 nan 8.190 nan 0.000 0.484 278 R N 1.380 121.878 120.500 -0.004 0.000 2.117 278 R HA -0.132 4.207 4.340 -0.002 0.000 0.243 278 R C 1.660 177.984 176.300 0.039 0.000 1.143 278 R CA 1.927 58.038 56.100 0.018 0.000 0.968 278 R CB -0.565 29.761 30.300 0.043 0.000 0.863 278 R HN 0.833 nan 8.270 nan 0.000 0.444 279 N N 0.736 119.460 118.700 0.039 0.000 2.446 279 N HA 0.019 4.758 4.740 -0.002 0.000 0.179 279 N C 1.561 176.927 175.510 -0.240 0.000 1.054 279 N CA 0.836 53.953 53.050 0.111 0.000 0.905 279 N CB -0.150 38.497 38.487 0.266 0.000 0.973 279 N HN 0.198 nan 8.380 nan 0.000 0.448 280 A N 1.612 124.029 122.820 -0.671 0.000 1.971 280 A HA -0.234 4.085 4.320 -0.002 0.000 0.222 280 A C 2.197 179.308 177.584 -0.788 0.000 1.182 280 A CA 1.504 52.778 52.037 -1.271 0.000 0.649 280 A CB -0.537 18.052 19.000 -0.686 0.000 0.818 280 A HN 0.176 nan 8.150 nan 0.000 0.458 281 R N -1.575 118.621 120.500 -0.506 0.000 2.235 281 R HA -0.097 4.242 4.340 -0.002 0.000 0.213 281 R C 0.396 176.346 176.300 -0.583 0.000 1.059 281 R CA 1.072 56.851 56.100 -0.535 0.000 0.997 281 R CB -0.245 29.651 30.300 -0.673 0.000 0.884 281 R HN 0.627 nan 8.270 nan 0.000 0.462 282 Y N -0.683 119.581 120.300 -0.059 0.000 2.532 282 Y HA 0.192 4.740 4.550 -0.003 0.000 0.283 282 Y C 0.052 176.125 175.900 0.289 0.000 1.181 282 Y CA -0.534 57.620 58.100 0.091 0.000 1.256 282 Y CB 0.031 38.538 38.460 0.079 0.000 1.112 282 Y HN -0.195 nan 8.280 nan 0.000 0.521 283 F N 0.060 120.047 119.950 0.061 0.000 2.375 283 F HA 0.388 4.913 4.527 -0.003 0.000 0.313 283 F C 0.806 176.628 175.800 0.037 0.000 1.176 283 F CA -1.418 56.613 58.000 0.052 0.000 1.142 283 F CB 0.613 39.629 39.000 0.026 0.000 1.275 283 F HN -0.339 nan 8.300 nan 0.000 0.544 284 T N 3.844 118.528 114.554 0.217 0.000 2.912 284 T HA 0.380 4.728 4.350 -0.002 0.000 0.326 284 T C -2.343 172.411 174.700 0.090 0.000 1.080 284 T CA -0.983 61.188 62.100 0.119 0.000 1.000 284 T CB 1.324 70.237 68.868 0.075 0.000 1.008 284 T HN 0.198 nan 8.240 nan 0.000 0.473 285 P HA 0.563 nan 4.420 nan 0.000 0.284 285 P C -0.619 176.746 177.300 0.108 0.000 1.292 285 P CA -0.796 62.355 63.100 0.085 0.000 0.800 285 P CB 0.595 32.328 31.700 0.056 0.000 1.188 286 A N 0.644 123.492 122.820 0.046 0.000 2.524 286 A HA 0.169 4.487 4.320 -0.002 0.000 0.250 286 A C 0.118 177.695 177.584 -0.012 0.000 1.078 286 A CA -0.141 51.886 52.037 -0.018 0.000 0.761 286 A CB -0.981 17.962 19.000 -0.095 0.000 1.012 286 A HN 0.549 nan 8.150 nan 0.000 0.500 287 L N 3.458 124.657 121.223 -0.040 0.000 2.361 287 L HA 0.266 4.605 4.340 -0.002 0.000 0.278 287 L C 0.557 177.384 176.870 -0.072 0.000 1.113 287 L CA 0.592 55.417 54.840 -0.025 0.000 0.849 287 L CB 0.726 42.780 42.059 -0.008 0.000 1.155 287 L HN 0.702 nan 8.230 nan 0.000 0.452 288 T N 4.071 118.608 114.554 -0.029 0.000 2.794 288 T HA 0.460 4.809 4.350 -0.002 0.000 0.296 288 T C 0.012 174.678 174.700 -0.056 0.000 0.949 288 T CA -0.026 62.033 62.100 -0.069 0.000 1.101 288 T CB 0.720 69.565 68.868 -0.037 0.000 0.905 288 T HN 0.813 nan 8.240 nan 0.000 0.516 289 T N 2.114 116.606 114.554 -0.103 0.000 2.718 289 T HA 0.493 4.841 4.350 -0.002 0.000 0.306 289 T C -1.718 172.898 174.700 -0.139 0.000 1.485 289 T CA -0.753 61.305 62.100 -0.069 0.000 0.997 289 T CB 0.787 69.625 68.868 -0.050 0.000 1.504 289 T HN 0.252 nan 8.240 nan 0.000 0.497 290 I N 3.482 123.926 120.570 -0.209 0.000 2.304 290 I HA 0.280 4.449 4.170 -0.002 0.000 0.291 290 I C 0.630 176.533 176.117 -0.358 0.000 1.018 290 I CA -0.557 60.523 61.300 -0.367 0.000 1.260 290 I CB 0.607 38.150 38.000 -0.761 0.000 1.390 290 I HN 0.684 nan 8.210 nan 0.000 0.475 291 H N 7.028 125.938 119.070 -0.268 0.000 2.878 291 H HA 0.166 4.720 4.556 -0.002 0.000 0.290 291 H C -0.619 174.613 175.328 -0.159 0.000 1.065 291 H CA -0.130 55.805 56.048 -0.188 0.000 1.477 291 H CB 0.828 30.517 29.762 -0.122 0.000 1.484 291 H HN 0.594 nan 8.280 nan 0.000 0.504 292 Q N 7.653 127.097 119.800 -0.592 0.000 2.394 292 Q HA 0.296 4.634 4.340 -0.002 0.000 0.259 292 Q C -2.516 173.152 176.000 -0.554 0.000 1.021 292 Q CA -2.154 53.391 55.803 -0.430 0.000 0.805 292 Q CB 1.281 29.948 28.738 -0.119 0.000 1.226 292 Q HN 0.502 nan 8.270 nan 0.000 0.476 293 P HA -0.082 nan 4.420 nan 0.000 0.250 293 P C -0.343 176.895 177.300 -0.103 0.000 1.198 293 P CA 0.459 63.400 63.100 -0.266 0.000 1.118 293 P CB 0.456 32.109 31.700 -0.079 0.000 1.208 294 K N 1.255 121.601 120.400 -0.090 0.000 2.078 294 K HA -0.000 4.318 4.320 -0.002 0.000 0.203 294 K C 0.060 176.659 176.600 -0.003 0.000 1.043 294 K CA 0.987 57.245 56.287 -0.048 0.000 0.960 294 K CB 0.076 32.515 32.500 -0.102 0.000 0.761 294 K HN 0.321 nan 8.250 nan 0.000 0.448 295 D N 0.782 121.180 120.400 -0.003 0.000 2.845 295 D HA 0.042 4.680 4.640 -0.002 0.000 0.235 295 D C 0.458 176.765 176.300 0.013 0.000 1.158 295 D CA 0.235 54.236 54.000 0.002 0.000 0.990 295 D CB 0.703 41.502 40.800 -0.001 0.000 1.094 295 D HN -0.008 nan 8.370 nan 0.000 0.486 296 S N -0.599 115.112 115.700 0.018 0.000 2.699 296 S HA 0.104 4.573 4.470 -0.002 0.000 0.277 296 S C 1.425 176.038 174.600 0.022 0.000 1.062 296 S CA -0.279 57.935 58.200 0.023 0.000 1.116 296 S CB -0.241 62.980 63.200 0.034 0.000 0.977 296 S HN 0.225 nan 8.310 nan 0.000 0.498 297 L N 1.516 122.758 121.223 0.032 0.000 2.056 297 L HA 0.112 4.451 4.340 -0.002 0.000 0.207 297 L C 2.613 179.504 176.870 0.035 0.000 1.078 297 L CA 1.724 56.588 54.840 0.041 0.000 0.749 297 L CB -0.714 41.411 42.059 0.110 0.000 0.901 297 L HN 0.549 nan 8.230 nan 0.000 0.433 298 G N -0.978 107.846 108.800 0.039 0.000 2.430 298 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.216 298 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.216 298 G C 1.442 176.373 174.900 0.052 0.000 1.146 298 G CA 0.463 45.583 45.100 0.034 0.000 0.793 298 G HN 0.414 nan 8.290 nan 0.000 0.537 299 E N -0.087 120.128 120.200 0.024 0.000 2.152 299 E HA -0.081 4.267 4.350 -0.002 0.000 0.192 299 E C 2.299 178.958 176.600 0.098 0.000 0.983 299 E CA 1.292 57.712 56.400 0.034 0.000 0.818 299 E CB 0.021 29.715 29.700 -0.009 0.000 0.758 299 E HN 0.331 nan 8.360 nan 0.000 0.467 300 T N 0.286 114.871 114.554 0.051 0.000 2.770 300 T HA 0.021 4.370 4.350 -0.002 0.000 0.258 300 T C 1.866 176.575 174.700 0.015 0.000 1.039 300 T CA 1.091 63.207 62.100 0.027 0.000 1.143 300 T CB -0.262 68.604 68.868 -0.004 0.000 0.866 300 T HN 0.312 nan 8.240 nan 0.000 0.428 301 A N 1.086 123.908 122.820 0.003 0.000 1.948 301 A HA -0.104 4.214 4.320 -0.002 0.000 0.220 301 A C 1.995 179.571 177.584 -0.014 0.000 1.177 301 A CA 1.582 53.600 52.037 -0.032 0.000 0.636 301 A CB -1.018 17.961 19.000 -0.036 0.000 0.815 301 A HN 0.548 nan 8.150 nan 0.000 0.449 302 F N 0.884 120.775 119.950 -0.097 0.000 2.407 302 F HA -0.067 4.459 4.527 -0.002 0.000 0.299 302 F C 1.945 177.677 175.800 -0.113 0.000 1.097 302 F CA 1.607 59.536 58.000 -0.119 0.000 1.422 302 F CB -0.159 38.764 39.000 -0.129 0.000 1.067 302 F HN 0.286 nan 8.300 nan 0.000 0.539 303 N N -0.061 118.638 118.700 -0.002 0.000 2.336 303 N HA -0.099 4.640 4.740 -0.002 0.000 0.177 303 N C 1.960 177.383 175.510 -0.145 0.000 1.018 303 N CA 0.941 53.947 53.050 -0.075 0.000 0.878 303 N CB -0.108 38.402 38.487 0.038 0.000 0.997 303 N HN 0.350 nan 8.380 nan 0.000 0.433 304 M N 0.883 120.414 119.600 -0.116 0.000 2.159 304 M HA -0.146 4.333 4.480 -0.002 0.000 0.263 304 M C 2.020 178.224 176.300 -0.160 0.000 1.063 304 M CA 1.183 56.414 55.300 -0.115 0.000 1.110 304 M CB 0.073 32.611 32.600 -0.103 0.000 1.374 304 M HN 0.058 nan 8.290 nan 0.000 0.411 305 L N 0.343 121.426 121.223 -0.233 0.000 2.012 305 L HA -0.214 4.124 4.340 -0.002 0.000 0.210 305 L C 1.981 178.674 176.870 -0.296 0.000 1.073 305 L CA 1.666 56.341 54.840 -0.275 0.000 0.748 305 L CB -0.936 40.900 42.059 -0.371 0.000 0.891 305 L HN 0.256 nan 8.230 nan 0.000 0.431 306 L N -0.311 120.666 121.223 -0.409 0.000 1.933 306 L HA -0.289 4.050 4.340 -0.002 0.000 0.220 306 L C 2.477 179.255 176.870 -0.153 0.000 1.078 306 L CA 2.194 56.849 54.840 -0.309 0.000 0.773 306 L CB -1.605 40.259 42.059 -0.324 0.000 0.890 306 L HN 0.408 nan 8.230 nan 0.000 0.434 307 D N -0.564 119.765 120.400 -0.118 0.000 2.170 307 D HA -0.270 4.369 4.640 -0.002 0.000 0.193 307 D C 2.391 178.655 176.300 -0.061 0.000 1.004 307 D CA 1.476 55.435 54.000 -0.068 0.000 0.860 307 D CB 0.024 40.790 40.800 -0.058 0.000 0.931 307 D HN 0.178 nan 8.370 nan 0.000 0.448 308 R N -0.451 120.002 120.500 -0.078 0.000 2.083 308 R HA -0.181 4.158 4.340 -0.002 0.000 0.237 308 R C 2.556 178.828 176.300 -0.046 0.000 1.137 308 R CA 2.048 58.113 56.100 -0.059 0.000 0.951 308 R CB -0.321 29.938 30.300 -0.068 0.000 0.851 308 R HN 0.373 nan 8.270 nan 0.000 0.434 309 I N -1.810 118.724 120.570 -0.061 0.000 2.286 309 I HA -0.109 4.059 4.170 -0.002 0.000 0.245 309 I C 2.099 178.207 176.117 -0.016 0.000 1.104 309 I CA 1.027 62.306 61.300 -0.034 0.000 1.397 309 I CB -0.982 36.996 38.000 -0.036 0.000 1.072 309 I HN 0.007 nan 8.210 nan 0.000 0.417 310 V N 2.152 122.053 119.914 -0.021 0.000 2.278 310 V HA -0.124 3.995 4.120 -0.002 0.000 0.231 310 V C 1.985 178.075 176.094 -0.006 0.000 1.048 310 V CA 2.041 64.338 62.300 -0.006 0.000 1.015 310 V CB -0.958 30.864 31.823 -0.002 0.000 0.652 310 V HN 0.543 nan 8.190 nan 0.000 0.466 311 N N 0.818 119.511 118.700 -0.011 0.000 2.586 311 N HA -0.114 4.625 4.740 -0.002 0.000 0.191 311 N C 0.138 175.643 175.510 -0.009 0.000 1.085 311 N CA 0.837 53.882 53.050 -0.009 0.000 0.921 311 N CB -0.305 38.175 38.487 -0.012 0.000 0.954 311 N HN 0.670 nan 8.380 nan 0.000 0.448 312 K N -0.572 119.822 120.400 -0.010 0.000 3.125 312 K HA -0.226 4.093 4.320 -0.002 0.000 0.268 312 K C -0.916 175.679 176.600 -0.009 0.000 1.078 312 K CA 0.379 56.662 56.287 -0.007 0.000 0.775 312 K CB -1.715 30.784 32.500 -0.002 0.000 1.253 312 K HN 0.367 nan 8.250 nan 0.000 0.486 313 R N 1.622 122.113 120.500 -0.015 0.000 3.206 313 R HA -0.005 4.334 4.340 -0.002 0.000 0.209 313 R C 1.238 177.531 176.300 -0.010 0.000 1.632 313 R CA 0.224 56.314 56.100 -0.016 0.000 1.234 313 R CB 0.185 30.470 30.300 -0.025 0.000 1.270 313 R HN 0.341 nan 8.270 nan 0.000 0.665 314 E N 1.756 121.954 120.200 -0.003 0.000 2.204 314 E HA -0.147 4.202 4.350 -0.002 0.000 0.194 314 E C 0.243 176.851 176.600 0.014 0.000 0.989 314 E CA 0.654 57.058 56.400 0.007 0.000 0.824 314 E CB 0.251 29.953 29.700 0.003 0.000 0.756 314 E HN 0.522 nan 8.360 nan 0.000 0.477 315 E N 1.848 122.050 120.200 0.004 0.000 2.299 315 E HA 0.071 4.420 4.350 -0.002 0.000 0.272 315 E C -2.097 174.499 176.600 -0.006 0.000 1.043 315 E CA -2.018 54.383 56.400 0.002 0.000 0.895 315 E CB 0.577 30.274 29.700 -0.004 0.000 1.011 315 E HN -0.042 nan 8.360 nan 0.000 0.432 316 P HA -0.029 nan 4.420 nan 0.000 0.272 316 P C -0.625 176.645 177.300 -0.050 0.000 1.248 316 P CA -0.005 63.076 63.100 -0.031 0.000 0.799 316 P CB 0.481 32.159 31.700 -0.036 0.000 0.997 317 Q N -1.244 118.509 119.800 -0.077 0.000 2.462 317 Q HA 0.485 4.824 4.340 -0.002 0.000 0.285 317 Q C -1.209 174.724 176.000 -0.112 0.000 1.035 317 Q CA -0.597 55.157 55.803 -0.082 0.000 0.799 317 Q CB 2.592 31.283 28.738 -0.077 0.000 1.452 317 Q HN 0.480 nan 8.270 nan 0.000 0.404 318 S N 1.755 117.393 115.700 -0.104 0.000 2.502 318 S HA 0.650 5.118 4.470 -0.002 0.000 0.304 318 S C -0.528 173.998 174.600 -0.123 0.000 1.097 318 S CA -0.687 57.437 58.200 -0.126 0.000 1.045 318 S CB 0.510 63.648 63.200 -0.104 0.000 1.019 318 S HN 0.442 nan 8.310 nan 0.000 0.481 319 I N 3.410 123.884 120.570 -0.161 0.000 2.328 319 I HA 0.548 4.716 4.170 -0.002 0.000 0.287 319 I C 0.027 176.055 176.117 -0.148 0.000 1.012 319 I CA -0.444 60.768 61.300 -0.146 0.000 1.195 319 I CB 0.648 38.547 38.000 -0.169 0.000 1.350 319 I HN 0.781 nan 8.210 nan 0.000 0.464 320 E N 6.547 126.670 120.200 -0.128 0.000 2.248 320 E HA 0.688 5.036 4.350 -0.002 0.000 0.267 320 E C -1.526 174.943 176.600 -0.218 0.000 0.877 320 E CA -0.507 55.802 56.400 -0.153 0.000 0.759 320 E CB 3.241 32.851 29.700 -0.151 0.000 1.182 320 E HN 0.547 nan 8.360 nan 0.000 0.418 321 V N 0.624 120.399 119.914 -0.231 0.000 3.155 321 V HA 0.667 4.785 4.120 -0.002 0.000 0.313 321 V C -0.751 175.104 176.094 -0.398 0.000 1.162 321 V CA -0.820 61.318 62.300 -0.270 0.000 1.048 321 V CB 1.979 33.767 31.823 -0.059 0.000 1.092 321 V HN 0.745 nan 8.190 nan 0.000 0.447 322 H N -0.435 118.667 119.070 0.053 0.000 2.679 322 H HA 0.605 5.160 4.556 -0.002 0.000 0.360 322 H C -2.861 172.498 175.328 0.051 0.000 1.105 322 H CA -1.943 54.143 56.048 0.064 0.000 1.196 322 H CB 2.105 31.903 29.762 0.060 0.000 1.636 322 H HN 0.477 nan 8.280 nan 0.000 0.531 323 P HA 0.208 nan 4.420 nan 0.000 0.274 323 P C -0.370 176.981 177.300 0.085 0.000 1.237 323 P CA -0.414 62.741 63.100 0.091 0.000 0.793 323 P CB 0.998 32.760 31.700 0.104 0.000 0.977 324 R N 0.914 121.437 120.500 0.038 0.000 2.626 324 R HA 0.586 4.924 4.340 -0.002 0.000 0.274 324 R C -1.064 175.219 176.300 -0.030 0.000 1.031 324 R CA -1.085 55.032 56.100 0.029 0.000 0.898 324 R CB 1.054 31.388 30.300 0.058 0.000 1.222 324 R HN 0.238 nan 8.270 nan 0.000 0.455 325 L N 4.029 125.212 121.223 -0.068 0.000 2.305 325 L HA 0.440 4.778 4.340 -0.002 0.000 0.281 325 L C -0.846 175.933 176.870 -0.153 0.000 1.085 325 L CA -0.280 54.473 54.840 -0.145 0.000 0.813 325 L CB 0.911 42.857 42.059 -0.187 0.000 1.157 325 L HN 0.720 nan 8.230 nan 0.000 0.436 326 I N 5.099 125.564 120.570 -0.176 0.000 2.354 326 I HA 0.328 4.497 4.170 -0.002 0.000 0.286 326 I C 0.249 176.247 176.117 -0.199 0.000 1.007 326 I CA -0.433 60.768 61.300 -0.164 0.000 1.167 326 I CB 1.434 39.346 38.000 -0.147 0.000 1.320 326 I HN 0.612 nan 8.210 nan 0.000 0.458 327 E N 6.228 126.318 120.200 -0.185 0.000 2.259 327 E HA 0.363 4.711 4.350 -0.002 0.000 0.281 327 E C -0.015 176.528 176.600 -0.095 0.000 1.037 327 E CA -0.067 56.234 56.400 -0.165 0.000 0.854 327 E CB 1.702 31.341 29.700 -0.102 0.000 1.051 327 E HN 0.546 nan 8.360 nan 0.000 0.409 328 R N 2.360 122.820 120.500 -0.067 0.000 2.834 328 R HA 0.383 4.721 4.340 -0.002 0.000 0.095 328 R C 0.377 176.674 176.300 -0.006 0.000 0.743 328 R CA -0.657 55.412 56.100 -0.052 0.000 0.563 328 R CB 0.323 30.571 30.300 -0.086 0.000 0.484 328 R HN 0.124 nan 8.270 nan 0.000 0.336 329 R N 0.459 120.957 120.500 -0.002 0.000 2.629 329 R HA 0.184 4.523 4.340 -0.002 0.000 0.386 329 R C 0.200 176.526 176.300 0.043 0.000 1.071 329 R CA 0.084 56.200 56.100 0.025 0.000 1.104 329 R CB 0.875 31.184 30.300 0.015 0.000 1.370 329 R HN 0.427 nan 8.270 nan 0.000 0.574 330 S N -1.915 113.817 115.700 0.053 0.000 2.557 330 S HA 0.239 4.707 4.470 -0.002 0.000 0.223 330 S C 0.315 174.957 174.600 0.072 0.000 0.969 330 S CA -0.435 57.801 58.200 0.060 0.000 0.927 330 S CB 0.678 63.917 63.200 0.066 0.000 0.806 330 S HN -0.097 nan 8.310 nan 0.000 0.489 331 V N 1.564 121.540 119.914 0.103 0.000 2.540 331 V HA 0.856 4.975 4.120 -0.002 0.000 0.302 331 V C -0.001 176.168 176.094 0.126 0.000 1.035 331 V CA -0.606 61.773 62.300 0.132 0.000 0.873 331 V CB 1.325 33.302 31.823 0.256 0.000 0.992 331 V HN 0.503 nan 8.190 nan 0.000 0.428 332 A N 2.736 125.642 122.820 0.143 0.000 2.386 332 A HA 0.788 5.106 4.320 -0.002 0.000 0.308 332 A C -0.752 176.937 177.584 0.176 0.000 1.128 332 A CA -0.701 51.413 52.037 0.127 0.000 0.789 332 A CB 0.984 20.044 19.000 0.100 0.000 1.325 332 A HN 0.720 nan 8.150 nan 0.000 0.437 333 D N 0.396 120.814 120.400 0.030 0.000 2.443 333 D HA 0.424 5.062 4.640 -0.002 0.000 0.239 333 D C 0.680 176.834 176.300 -0.243 0.000 1.136 333 D CA 1.293 55.244 54.000 -0.082 0.000 0.879 333 D CB 1.048 41.795 40.800 -0.089 0.000 1.195 333 D HN 0.714 nan 8.370 nan 0.000 0.443 334 G N 1.277 109.781 108.800 -0.494 0.000 2.552 334 G HA2 0.376 4.334 3.960 -0.002 0.000 0.318 334 G HA3 0.376 4.334 3.960 -0.002 0.000 0.318 334 G C -1.714 172.946 174.900 -0.399 0.000 1.240 334 G CA -0.970 43.679 45.100 -0.752 0.000 1.002 334 G HN 0.254 nan 8.290 nan 0.000 0.493 335 P HA -0.034 nan 4.420 nan 0.000 0.225 335 P C 0.273 177.159 177.300 -0.690 0.000 1.148 335 P CA 0.766 63.545 63.100 -0.534 0.000 0.779 335 P CB 0.050 31.347 31.700 -0.672 0.000 0.780 336 F N -0.042 119.745 119.950 -0.271 0.000 2.871 336 F HA 0.289 4.814 4.527 -0.002 0.000 0.317 336 F C 1.707 177.243 175.800 -0.440 0.000 1.193 336 F CA -0.260 57.521 58.000 -0.365 0.000 1.311 336 F CB -0.353 38.386 39.000 -0.435 0.000 1.380 336 F HN -0.278 nan 8.300 nan 0.000 0.557 337 R N 0.253 120.617 120.500 -0.227 0.000 2.356 337 R HA 0.027 4.366 4.340 -0.002 0.000 0.234 337 R C -0.317 175.905 176.300 -0.131 0.000 0.929 337 R CA 0.124 56.120 56.100 -0.173 0.000 1.084 337 R CB -0.110 30.108 30.300 -0.138 0.000 1.105 337 R HN 0.278 nan 8.270 nan 0.000 0.515 338 D N 0.644 120.950 120.400 -0.157 0.000 2.477 338 D HA 0.073 4.712 4.640 -0.002 0.000 0.239 338 D C -1.541 174.749 176.300 -0.017 0.000 1.102 338 D CA -0.536 53.430 54.000 -0.058 0.000 0.901 338 D CB 0.068 40.850 40.800 -0.029 0.000 1.026 338 D HN 0.131 nan 8.370 nan 0.000 0.515 339 Y N 3.031 123.359 120.300 0.048 0.000 1.715 339 Y HA 0.119 4.668 4.550 -0.003 0.000 0.299 339 Y C -0.757 175.157 175.900 0.024 0.000 1.159 339 Y CA -0.983 57.140 58.100 0.038 0.000 1.935 339 Y CB -1.666 36.821 38.460 0.044 0.000 1.165 339 Y HN 0.658 nan 8.280 nan 0.000 0.377 340 R N 1.153 121.782 120.500 0.215 0.000 4.032 340 R HA 0.001 4.340 4.340 -0.002 0.000 0.424 340 R C -1.557 174.782 176.300 0.065 0.000 0.241 340 R CA 0.571 56.750 56.100 0.131 0.000 1.347 340 R CB -0.699 29.695 30.300 0.157 0.000 1.148 340 R HN 1.334 nan 8.270 nan 0.000 0.489 341 R N 0.000 120.527 120.500 0.045 0.000 2.786 341 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 341 R CA 0.000 56.112 56.100 0.021 0.000 0.921 341 R CB 0.000 30.308 30.300 0.014 0.000 0.687 341 R HN 0.000 nan 8.270 nan 0.000 0.535