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 1s64_1_K DATA FIRST_RESID 55 DATA SEQUENCE FLSLDSPTYV LYRDRAEWAD IDPVPQNDGP SPVVQIIYSE KFRDVYDYFR DATA SEQUENCE AVLQRDERSE RAFKLTRDAI ELNAANYTVW HFRRVLLRSL QKDLQEEMNY DATA SEQUENCE IIAIIEEQPK NYQVWHHRRV LVEWLKDPSQ ELEFIADILN QDAKNYHAWQ DATA SEQUENCE HRQWVIQEFR LWDNELQYVD QLLKEDVRNN SVWNQRHFVI SNTTGYSDRA DATA SEQUENCE VLEREVQYTL EMIKLVPHNE SAWNYLKGIL QDRGLSRYPN LLNQLLDLQP DATA SEQUENCE SHSSPYLIAF LVDIYEDMLE NQCDNKEDIL NKALELCEIL AKEKDTIRKE DATA SEQUENCE YWRYIGRSLQ SKHS 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 55 F HA 0.000 nan 4.527 nan 0.000 0.279 55 F C 0.000 175.809 175.800 0.015 0.000 0.967 55 F CA 0.000 58.006 58.000 0.010 0.000 1.383 55 F CB 0.000 39.005 39.000 0.009 0.000 1.145 56 L N 2.290 123.664 121.223 0.252 0.000 2.433 56 L HA 0.418 4.758 4.340 0.001 0.000 0.284 56 L C 0.505 177.491 176.870 0.194 0.000 1.120 56 L CA 0.088 55.009 54.840 0.135 0.000 0.879 56 L CB -0.020 42.049 42.059 0.016 0.000 1.232 56 L HN 0.310 nan 8.230 nan 0.000 0.454 57 S N 3.689 119.483 115.700 0.156 0.000 2.558 57 S HA 0.032 4.503 4.470 0.001 0.000 0.288 57 S C 1.500 176.164 174.600 0.106 0.000 1.318 57 S CA -0.216 58.051 58.200 0.112 0.000 1.056 57 S CB 0.370 63.609 63.200 0.064 0.000 0.853 57 S HN 0.712 nan 8.310 nan 0.000 0.505 58 L N 3.003 124.183 121.223 -0.071 0.000 2.275 58 L HA -0.038 4.303 4.340 0.001 0.000 0.215 58 L C 1.042 177.679 176.870 -0.388 0.000 1.119 58 L CA 1.118 55.695 54.840 -0.438 0.000 0.790 58 L CB -0.194 41.667 42.059 -0.330 0.000 0.919 58 L HN 0.630 nan 8.230 nan 0.000 0.443 59 D N -1.698 118.613 120.400 -0.148 0.000 2.395 59 D HA 0.030 4.670 4.640 0.001 0.000 0.213 59 D C 0.645 176.934 176.300 -0.019 0.000 1.110 59 D CA 0.081 54.029 54.000 -0.086 0.000 0.835 59 D CB 0.385 41.155 40.800 -0.050 0.000 0.965 59 D HN -0.052 nan 8.370 nan 0.000 0.505 60 S N 1.293 117.009 115.700 0.026 0.000 2.564 60 S HA 0.115 4.585 4.470 0.001 0.000 0.278 60 S C -1.095 173.550 174.600 0.075 0.000 1.333 60 S CA -1.245 56.993 58.200 0.064 0.000 1.048 60 S CB 1.053 64.312 63.200 0.098 0.000 0.900 60 S HN -0.043 nan 8.310 nan 0.000 0.505 61 P HA -0.084 nan 4.420 nan 0.000 0.218 61 P C 0.903 178.232 177.300 0.048 0.000 1.148 61 P CA 1.369 64.493 63.100 0.040 0.000 0.822 61 P CB -0.452 31.261 31.700 0.023 0.000 0.784 62 T N -5.345 109.235 114.554 0.044 0.000 3.206 62 T HA 0.071 4.422 4.350 0.001 0.000 0.253 62 T C 0.450 175.161 174.700 0.018 0.000 1.042 62 T CA -0.769 61.341 62.100 0.017 0.000 0.931 62 T CB -1.291 67.567 68.868 -0.016 0.000 1.029 62 T HN -0.024 nan 8.240 nan 0.000 0.564 63 Y N 1.907 122.180 120.300 -0.045 0.000 2.702 63 Y HA 0.364 4.915 4.550 0.001 0.000 0.336 63 Y C -0.474 175.380 175.900 -0.076 0.000 1.235 63 Y CA -0.119 57.943 58.100 -0.063 0.000 1.492 63 Y CB 0.471 38.904 38.460 -0.046 0.000 1.308 63 Y HN 0.055 nan 8.280 nan 0.000 0.589 64 V N 7.502 126.869 119.914 -0.911 0.000 2.638 64 V HA 0.241 4.362 4.120 0.001 0.000 0.306 64 V C -0.269 175.326 176.094 -0.831 0.000 1.052 64 V CA -1.291 60.643 62.300 -0.610 0.000 0.885 64 V CB 1.656 33.233 31.823 -0.410 0.000 0.999 64 V HN 0.709 nan 8.190 nan 0.000 0.424 65 L N 3.265 124.286 121.223 -0.336 0.000 2.499 65 L HA 0.089 4.430 4.340 0.001 0.000 0.281 65 L C 1.131 177.793 176.870 -0.345 0.000 1.234 65 L CA 0.295 55.035 54.840 -0.166 0.000 0.839 65 L CB 0.143 42.212 42.059 0.016 0.000 1.104 65 L HN 0.696 nan 8.230 nan 0.000 0.500 66 Y N 1.018 121.050 120.300 -0.448 0.000 2.274 66 Y HA -0.211 4.340 4.550 0.001 0.000 0.290 66 Y C 2.488 177.969 175.900 -0.698 0.000 1.145 66 Y CA 1.399 59.012 58.100 -0.812 0.000 1.203 66 Y CB -0.204 37.382 38.460 -1.457 0.000 0.984 66 Y HN 0.563 nan 8.280 nan 0.000 0.533 67 R N -0.030 120.336 120.500 -0.222 0.000 2.285 67 R HA -0.096 4.245 4.340 0.001 0.000 0.213 67 R C 0.236 176.554 176.300 0.030 0.000 1.068 67 R CA 1.814 57.951 56.100 0.062 0.000 1.004 67 R CB -0.190 30.232 30.300 0.204 0.000 0.873 67 R HN 0.153 nan 8.270 nan 0.000 0.467 68 D N 0.386 120.751 120.400 -0.058 0.000 2.395 68 D HA 0.103 4.744 4.640 0.001 0.000 0.213 68 D C -0.282 175.975 176.300 -0.072 0.000 1.110 68 D CA 0.016 53.988 54.000 -0.047 0.000 0.835 68 D CB 0.407 41.171 40.800 -0.060 0.000 0.965 68 D HN 0.203 nan 8.370 nan 0.000 0.505 69 R N 0.431 120.881 120.500 -0.083 0.000 2.297 69 R HA 0.526 4.866 4.340 0.001 0.000 0.308 69 R C 1.008 177.339 176.300 0.052 0.000 1.029 69 R CA -0.298 55.776 56.100 -0.044 0.000 0.929 69 R CB 1.597 31.871 30.300 -0.043 0.000 1.046 69 R HN -0.119 nan 8.270 nan 0.000 0.461 70 A N 3.322 126.150 122.820 0.014 0.000 1.902 70 A HA -0.197 4.124 4.320 0.001 0.000 0.217 70 A C 1.484 179.073 177.584 0.009 0.000 1.181 70 A CA 1.389 53.434 52.037 0.014 0.000 0.623 70 A CB -0.215 18.775 19.000 -0.016 0.000 0.818 70 A HN 0.801 nan 8.150 nan 0.000 0.443 71 E N -1.285 118.897 120.200 -0.030 0.000 2.331 71 E HA -0.199 4.151 4.350 0.001 0.000 0.199 71 E C 0.955 177.394 176.600 -0.268 0.000 1.008 71 E CA 1.109 57.412 56.400 -0.161 0.000 0.843 71 E CB -0.356 29.200 29.700 -0.239 0.000 0.761 71 E HN 0.899 nan 8.360 nan 0.000 0.507 72 W N -0.122 121.187 121.300 0.016 0.000 3.127 72 W HA 0.508 5.169 4.660 0.001 0.000 0.344 72 W C 1.877 178.477 176.519 0.135 0.000 1.151 72 W CA 0.021 57.421 57.345 0.091 0.000 1.765 72 W CB 0.153 29.642 29.460 0.048 0.000 1.085 72 W HN 0.072 nan 8.180 nan 0.000 0.596 73 A N 1.204 124.154 122.820 0.216 0.000 1.986 73 A HA -0.283 4.037 4.320 0.001 0.000 0.220 73 A C 1.896 179.570 177.584 0.149 0.000 1.171 73 A CA 2.270 54.408 52.037 0.168 0.000 0.640 73 A CB -0.753 18.300 19.000 0.087 0.000 0.811 73 A HN 0.441 nan 8.150 nan 0.000 0.451 74 D N -1.035 119.433 120.400 0.112 0.000 2.348 74 D HA -0.039 4.601 4.640 0.001 0.000 0.216 74 D C 0.494 176.860 176.300 0.110 0.000 0.970 74 D CA 0.337 54.385 54.000 0.080 0.000 0.889 74 D CB -0.170 40.647 40.800 0.028 0.000 0.912 74 D HN 0.287 nan 8.370 nan 0.000 0.524 75 I N 2.046 122.740 120.570 0.206 0.000 2.385 75 I HA 0.147 4.318 4.170 0.001 0.000 0.294 75 I C -0.098 176.094 176.117 0.124 0.000 0.988 75 I CA -0.586 60.838 61.300 0.206 0.000 1.265 75 I CB 1.489 39.730 38.000 0.402 0.000 1.388 75 I HN -0.187 nan 8.210 nan 0.000 0.480 76 D N 8.295 128.699 120.400 0.007 0.000 2.359 76 D HA 0.271 4.911 4.640 0.001 0.000 0.230 76 D C -2.045 174.124 176.300 -0.218 0.000 1.118 76 D CA -1.012 52.947 54.000 -0.067 0.000 0.844 76 D CB 1.286 42.063 40.800 -0.040 0.000 1.059 76 D HN 0.257 nan 8.370 nan 0.000 0.493 77 P HA 0.008 nan 4.420 nan 0.000 0.267 77 P C -0.399 176.733 177.300 -0.281 0.000 1.200 77 P CA -0.277 62.466 63.100 -0.596 0.000 0.772 77 P CB 1.018 32.293 31.700 -0.708 0.000 0.855 78 V N 4.850 124.621 119.914 -0.239 0.000 2.357 78 V HA 0.314 4.435 4.120 0.001 0.000 0.284 78 V C -1.696 174.347 176.094 -0.085 0.000 1.018 78 V CA -1.841 60.380 62.300 -0.133 0.000 0.841 78 V CB 1.374 33.124 31.823 -0.122 0.000 0.991 78 V HN 0.610 nan 8.190 nan 0.000 0.437 79 P HA 0.259 nan 4.420 nan 0.000 0.278 79 P C -1.220 176.082 177.300 0.002 0.000 1.266 79 P CA -0.632 62.461 63.100 -0.011 0.000 0.807 79 P CB 1.307 33.006 31.700 -0.001 0.000 1.094 80 Q N 1.784 121.599 119.800 0.024 0.000 2.271 80 Q HA 0.343 4.683 4.340 0.001 0.000 0.258 80 Q C -1.138 174.880 176.000 0.030 0.000 0.936 80 Q CA -0.623 55.197 55.803 0.029 0.000 0.909 80 Q CB 0.402 29.166 28.738 0.044 0.000 1.253 80 Q HN 0.369 nan 8.270 nan 0.000 0.440 81 N N 2.424 121.137 118.700 0.021 0.000 2.448 81 N HA 0.222 4.962 4.740 0.001 0.000 0.279 81 N C -1.224 174.296 175.510 0.017 0.000 1.025 81 N CA -0.723 52.338 53.050 0.018 0.000 0.898 81 N CB 1.640 40.134 38.487 0.011 0.000 1.303 81 N HN 0.456 nan 8.380 nan 0.000 0.495 82 D N 1.322 121.732 120.400 0.017 0.000 2.328 82 D HA 0.190 4.831 4.640 0.001 0.000 0.226 82 D C 1.034 177.339 176.300 0.008 0.000 1.066 82 D CA 0.885 54.892 54.000 0.013 0.000 0.861 82 D CB -0.222 40.584 40.800 0.011 0.000 0.912 82 D HN 0.879 nan 8.370 nan 0.000 0.521 83 G N 1.925 110.730 108.800 0.008 0.000 2.725 83 G HA2 -0.230 3.731 3.960 0.001 0.000 0.220 83 G HA3 -0.230 3.731 3.960 0.001 0.000 0.220 83 G C -1.325 173.577 174.900 0.003 0.000 1.357 83 G CA -0.222 44.882 45.100 0.005 0.000 0.866 83 G HN 0.038 nan 8.290 nan 0.000 0.548 84 P HA 0.002 nan 4.420 nan 0.000 0.214 84 P C 0.819 178.118 177.300 -0.001 0.000 1.163 84 P CA 1.860 64.960 63.100 0.001 0.000 0.889 84 P CB -0.061 31.640 31.700 0.001 0.000 0.790 85 S N 1.646 117.345 115.700 -0.002 0.000 2.532 85 S HA 0.337 4.807 4.470 0.001 0.000 0.256 85 S C -2.244 172.353 174.600 -0.005 0.000 1.298 85 S CA -0.923 57.274 58.200 -0.004 0.000 1.166 85 S CB 0.868 64.066 63.200 -0.005 0.000 1.022 85 S HN 0.209 nan 8.310 nan 0.000 0.480 86 P HA 0.279 nan 4.420 nan 0.000 0.271 86 P C -0.800 176.492 177.300 -0.014 0.000 1.216 86 P CA -0.291 62.804 63.100 -0.009 0.000 0.776 86 P CB 0.809 32.502 31.700 -0.011 0.000 0.881 87 V N 2.978 122.885 119.914 -0.013 0.000 2.513 87 V HA 0.100 4.220 4.120 0.001 0.000 0.299 87 V C 0.713 176.794 176.094 -0.021 0.000 1.035 87 V CA -0.790 61.501 62.300 -0.015 0.000 0.889 87 V CB 1.570 33.388 31.823 -0.009 0.000 0.988 87 V HN 0.482 nan 8.190 nan 0.000 0.440 88 V N 2.660 122.556 119.914 -0.029 0.000 5.479 88 V HA -0.229 3.891 4.120 0.001 0.000 0.289 88 V C 0.600 176.661 176.094 -0.055 0.000 0.595 88 V CA 1.352 63.629 62.300 -0.039 0.000 0.649 88 V CB -1.701 30.106 31.823 -0.027 0.000 0.390 88 V HN 1.108 nan 8.190 nan 0.000 0.974 89 Q N 0.808 120.569 119.800 -0.065 0.000 2.286 89 Q HA 0.564 4.904 4.340 0.001 0.000 0.257 89 Q C -0.229 175.675 176.000 -0.159 0.000 0.941 89 Q CA -0.474 55.276 55.803 -0.088 0.000 0.912 89 Q CB 0.943 29.640 28.738 -0.068 0.000 1.192 89 Q HN 0.748 nan 8.270 nan 0.000 0.410 90 I N 5.472 125.892 120.570 -0.249 0.000 2.336 90 I HA 0.230 4.400 4.170 0.001 0.000 0.292 90 I C -0.118 175.595 176.117 -0.673 0.000 0.991 90 I CA -1.189 59.833 61.300 -0.463 0.000 1.227 90 I CB 1.063 38.708 38.000 -0.592 0.000 1.366 90 I HN 0.618 nan 8.210 nan 0.000 0.466 91 I N 4.380 124.628 120.570 -0.537 0.000 2.474 91 I HA 0.360 4.531 4.170 0.001 0.000 0.287 91 I C -1.014 174.740 176.117 -0.605 0.000 1.048 91 I CA -0.012 61.032 61.300 -0.428 0.000 1.383 91 I CB 0.039 37.910 38.000 -0.216 0.000 1.412 91 I HN 0.283 nan 8.210 nan 0.000 0.531 92 Y N 3.171 123.375 120.300 -0.159 0.000 2.468 92 Y HA 0.586 5.136 4.550 0.001 0.000 0.342 92 Y C 0.874 176.744 175.900 -0.051 0.000 1.021 92 Y CA -0.817 57.163 58.100 -0.200 0.000 1.079 92 Y CB 1.985 40.319 38.460 -0.209 0.000 1.226 92 Y HN 0.827 nan 8.280 nan 0.000 0.460 93 S N 0.710 116.520 115.700 0.183 0.000 2.600 93 S HA 0.082 4.552 4.470 0.001 0.000 0.265 93 S C 0.908 175.629 174.600 0.202 0.000 1.325 93 S CA -0.681 57.615 58.200 0.159 0.000 1.002 93 S CB 1.033 64.325 63.200 0.154 0.000 0.921 93 S HN 0.758 nan 8.310 nan 0.000 0.554 94 E N 1.110 121.399 120.200 0.148 0.000 2.070 94 E HA -0.190 4.160 4.350 0.001 0.000 0.197 94 E C 1.860 178.565 176.600 0.175 0.000 1.004 94 E CA 1.382 57.870 56.400 0.147 0.000 0.805 94 E CB -0.318 29.450 29.700 0.113 0.000 0.744 94 E HN 0.747 nan 8.360 nan 0.000 0.451 95 K N -0.328 120.171 120.400 0.164 0.000 2.057 95 K HA -0.145 4.175 4.320 0.001 0.000 0.207 95 K C 2.177 178.875 176.600 0.164 0.000 1.049 95 K CA 1.043 57.418 56.287 0.146 0.000 0.931 95 K CB -0.246 32.279 32.500 0.042 0.000 0.714 95 K HN 0.030 nan 8.250 nan 0.000 0.440 96 F N 1.223 121.214 119.950 0.069 0.000 2.084 96 F HA -0.188 4.339 4.527 0.001 0.000 0.296 96 F C 2.631 178.456 175.800 0.042 0.000 1.111 96 F CA 1.428 59.466 58.000 0.063 0.000 1.224 96 F CB -0.043 39.016 39.000 0.098 0.000 0.991 96 F HN -0.057 nan 8.300 nan 0.000 0.471 97 R N 0.247 120.970 120.500 0.373 0.000 2.120 97 R HA -0.219 4.121 4.340 0.001 0.000 0.234 97 R C 1.888 178.294 176.300 0.177 0.000 1.123 97 R CA 2.038 58.276 56.100 0.231 0.000 0.975 97 R CB -0.603 29.817 30.300 0.201 0.000 0.866 97 R HN 0.407 nan 8.270 nan 0.000 0.446 98 D N -0.620 119.885 120.400 0.175 0.000 2.097 98 D HA -0.132 4.509 4.640 0.001 0.000 0.197 98 D C 1.829 178.181 176.300 0.085 0.000 0.984 98 D CA 1.390 55.496 54.000 0.177 0.000 0.826 98 D CB 0.096 41.013 40.800 0.195 0.000 0.973 98 D HN 0.045 nan 8.370 nan 0.000 0.460 99 V N -0.203 119.686 119.914 -0.041 0.000 2.287 99 V HA -0.264 3.857 4.120 0.001 0.000 0.248 99 V C 2.025 177.876 176.094 -0.405 0.000 1.053 99 V CA 1.725 63.808 62.300 -0.361 0.000 1.027 99 V CB -0.781 30.797 31.823 -0.409 0.000 0.646 99 V HN 0.329 nan 8.190 nan 0.000 0.447 100 Y N 0.055 120.245 120.300 -0.183 0.000 2.439 100 Y HA -0.126 4.425 4.550 0.001 0.000 0.292 100 Y C 2.371 178.251 175.900 -0.033 0.000 1.130 100 Y CA 1.292 59.334 58.100 -0.096 0.000 1.254 100 Y CB -0.212 38.173 38.460 -0.125 0.000 1.000 100 Y HN 0.309 nan 8.280 nan 0.000 0.554 101 D N -1.348 119.086 120.400 0.056 0.000 2.178 101 D HA -0.169 4.472 4.640 0.001 0.000 0.202 101 D C 1.547 177.718 176.300 -0.215 0.000 0.974 101 D CA 1.371 55.347 54.000 -0.041 0.000 0.841 101 D CB -0.254 40.531 40.800 -0.025 0.000 0.953 101 D HN 0.346 nan 8.370 nan 0.000 0.478 102 Y N -0.731 119.425 120.300 -0.239 0.000 2.365 102 Y HA -0.011 4.539 4.550 0.001 0.000 0.293 102 Y C 1.967 177.674 175.900 -0.321 0.000 1.119 102 Y CA 0.159 58.056 58.100 -0.338 0.000 1.203 102 Y CB -0.312 37.736 38.460 -0.686 0.000 1.026 102 Y HN -0.092 nan 8.280 nan 0.000 0.549 103 F N 1.115 120.856 119.950 -0.348 0.000 2.102 103 F HA -0.198 4.329 4.527 0.001 0.000 0.298 103 F C 2.181 177.830 175.800 -0.253 0.000 1.105 103 F CA 1.569 59.356 58.000 -0.355 0.000 1.239 103 F CB -0.319 38.360 39.000 -0.535 0.000 0.991 103 F HN -0.170 nan 8.300 nan 0.000 0.474 104 R N 0.163 120.505 120.500 -0.264 0.000 2.096 104 R HA -0.136 4.205 4.340 0.001 0.000 0.235 104 R C 2.492 178.598 176.300 -0.323 0.000 1.127 104 R CA 1.254 57.176 56.100 -0.296 0.000 0.968 104 R CB -0.878 29.358 30.300 -0.107 0.000 0.861 104 R HN 0.407 nan 8.270 nan 0.000 0.440 105 A N 0.628 123.287 122.820 -0.267 0.000 1.858 105 A HA -0.135 4.185 4.320 0.001 0.000 0.216 105 A C 2.357 179.834 177.584 -0.177 0.000 1.190 105 A CA 1.555 53.472 52.037 -0.200 0.000 0.617 105 A CB -0.706 18.175 19.000 -0.198 0.000 0.827 105 A HN 0.126 nan 8.150 nan 0.000 0.443 106 V N 0.018 119.822 119.914 -0.182 0.000 2.407 106 V HA -0.244 3.876 4.120 0.001 0.000 0.248 106 V C 2.545 178.401 176.094 -0.396 0.000 1.055 106 V CA 1.841 64.058 62.300 -0.138 0.000 1.049 106 V CB -0.645 31.182 31.823 0.007 0.000 0.662 106 V HN 0.551 nan 8.190 nan 0.000 0.455 107 L N -0.636 120.133 121.223 -0.756 0.000 2.005 107 L HA -0.241 4.100 4.340 0.001 0.000 0.207 107 L C 2.671 179.287 176.870 -0.424 0.000 1.072 107 L CA 1.992 56.300 54.840 -0.887 0.000 0.744 107 L CB -0.513 40.954 42.059 -0.986 0.000 0.895 107 L HN 0.389 nan 8.230 nan 0.000 0.433 108 Q N -0.001 119.614 119.800 -0.308 0.000 2.197 108 Q HA -0.239 4.102 4.340 0.001 0.000 0.207 108 Q C 1.883 177.819 176.000 -0.108 0.000 0.984 108 Q CA 1.630 57.332 55.803 -0.168 0.000 0.869 108 Q CB 0.130 28.785 28.738 -0.138 0.000 0.906 108 Q HN 0.407 nan 8.270 nan 0.000 0.426 109 R N -0.058 120.381 120.500 -0.103 0.000 2.334 109 R HA 0.008 4.349 4.340 0.001 0.000 0.216 109 R C -0.144 176.154 176.300 -0.003 0.000 0.905 109 R CA 0.375 56.451 56.100 -0.039 0.000 1.064 109 R CB 0.417 30.706 30.300 -0.019 0.000 1.046 109 R HN 0.166 nan 8.270 nan 0.000 0.508 110 D N 2.557 122.944 120.400 -0.020 0.000 2.686 110 D HA -0.214 4.427 4.640 0.001 0.000 0.235 110 D C -0.590 175.814 176.300 0.173 0.000 1.160 110 D CA 0.805 54.866 54.000 0.102 0.000 0.645 110 D CB -0.792 40.067 40.800 0.098 0.000 1.039 110 D HN 0.405 nan 8.370 nan 0.000 0.423 111 E N 0.723 121.031 120.200 0.180 0.000 2.104 111 E HA 0.016 4.366 4.350 0.001 0.000 0.278 111 E C 0.163 176.896 176.600 0.221 0.000 1.127 111 E CA -0.420 56.080 56.400 0.168 0.000 0.897 111 E CB 0.401 30.183 29.700 0.137 0.000 1.043 111 E HN 0.064 nan 8.360 nan 0.000 0.410 112 R N 3.311 123.874 120.500 0.106 0.000 4.496 112 R HA 0.113 4.453 4.340 0.001 0.000 0.211 112 R C -0.212 176.091 176.300 0.005 0.000 1.738 112 R CA -0.133 55.980 56.100 0.021 0.000 1.528 112 R CB -0.576 29.711 30.300 -0.021 0.000 1.414 112 R HN 0.413 nan 8.270 nan 0.000 0.812 113 S N -1.313 114.416 115.700 0.047 0.000 2.718 113 S HA 0.338 4.808 4.470 0.001 0.000 0.300 113 S C 0.878 175.511 174.600 0.054 0.000 1.117 113 S CA -0.861 57.354 58.200 0.024 0.000 1.002 113 S CB 2.367 65.571 63.200 0.006 0.000 1.092 113 S HN 0.159 nan 8.310 nan 0.000 0.542 114 E N 0.942 121.161 120.200 0.032 0.000 2.152 114 E HA -0.106 4.245 4.350 0.001 0.000 0.192 114 E C 2.214 178.914 176.600 0.166 0.000 0.983 114 E CA 0.907 57.354 56.400 0.079 0.000 0.818 114 E CB -0.180 29.537 29.700 0.028 0.000 0.758 114 E HN 0.807 nan 8.360 nan 0.000 0.467 115 R N 0.162 120.727 120.500 0.109 0.000 2.115 115 R HA 0.070 4.410 4.340 0.001 0.000 0.230 115 R C 2.215 178.787 176.300 0.453 0.000 1.111 115 R CA 1.282 57.504 56.100 0.204 0.000 0.976 115 R CB -0.465 29.731 30.300 -0.173 0.000 0.870 115 R HN -0.002 nan 8.270 nan 0.000 0.445 116 A N 1.254 124.301 122.820 0.379 0.000 1.898 116 A HA -0.124 4.197 4.320 0.001 0.000 0.216 116 A C 1.992 179.779 177.584 0.339 0.000 1.181 116 A CA 1.019 53.333 52.037 0.462 0.000 0.620 116 A CB -0.688 18.571 19.000 0.432 0.000 0.819 116 A HN 0.444 nan 8.150 nan 0.000 0.442 117 F N 0.998 121.004 119.950 0.094 0.000 2.095 117 F HA -0.168 4.360 4.527 0.001 0.000 0.298 117 F C 2.108 177.907 175.800 -0.002 0.000 1.104 117 F CA 2.142 60.138 58.000 -0.006 0.000 1.232 117 F CB -0.197 38.764 39.000 -0.065 0.000 0.987 117 F HN 0.132 nan 8.300 nan 0.000 0.475 118 K N -0.265 120.144 120.400 0.014 0.000 2.148 118 K HA -0.156 4.165 4.320 0.001 0.000 0.204 118 K C 1.956 178.530 176.600 -0.043 0.000 1.050 118 K CA 1.317 57.553 56.287 -0.086 0.000 0.942 118 K CB -0.545 32.018 32.500 0.104 0.000 0.724 118 K HN 0.286 nan 8.250 nan 0.000 0.446 119 L N 1.632 122.910 121.223 0.092 0.000 2.083 119 L HA -0.158 4.183 4.340 0.001 0.000 0.209 119 L C 2.317 179.082 176.870 -0.175 0.000 1.083 119 L CA 2.089 56.920 54.840 -0.016 0.000 0.752 119 L CB -0.980 41.067 42.059 -0.020 0.000 0.899 119 L HN 0.274 nan 8.230 nan 0.000 0.433 120 T N -3.099 111.360 114.554 -0.158 0.000 2.833 120 T HA -0.245 4.106 4.350 0.001 0.000 0.269 120 T C 2.098 176.539 174.700 -0.432 0.000 1.054 120 T CA 1.268 63.194 62.100 -0.291 0.000 1.135 120 T CB -0.572 68.168 68.868 -0.214 0.000 0.869 120 T HN 0.429 nan 8.240 nan 0.000 0.466 121 R N 1.080 121.327 120.500 -0.422 0.000 2.081 121 R HA -0.129 4.211 4.340 0.001 0.000 0.235 121 R C 1.769 177.921 176.300 -0.246 0.000 1.131 121 R CA 1.941 57.828 56.100 -0.355 0.000 0.960 121 R CB -0.359 29.725 30.300 -0.361 0.000 0.856 121 R HN 0.386 nan 8.270 nan 0.000 0.436 122 D N 0.064 120.325 120.400 -0.232 0.000 2.123 122 D HA -0.072 4.569 4.640 0.001 0.000 0.200 122 D C 1.720 177.806 176.300 -0.357 0.000 0.976 122 D CA 1.407 55.279 54.000 -0.212 0.000 0.831 122 D CB -0.268 40.463 40.800 -0.114 0.000 0.974 122 D HN 0.329 nan 8.370 nan 0.000 0.469 123 A N 0.701 123.205 122.820 -0.528 0.000 1.933 123 A HA -0.139 4.181 4.320 0.001 0.000 0.218 123 A C 2.341 179.659 177.584 -0.443 0.000 1.175 123 A CA 0.913 52.506 52.037 -0.740 0.000 0.628 123 A CB -0.700 17.600 19.000 -1.166 0.000 0.814 123 A HN 0.204 nan 8.150 nan 0.000 0.444 124 I N -0.872 119.431 120.570 -0.445 0.000 2.315 124 I HA -0.214 3.957 4.170 0.001 0.000 0.248 124 I C 2.529 178.538 176.117 -0.179 0.000 1.117 124 I CA 1.595 62.668 61.300 -0.378 0.000 1.404 124 I CB -0.258 37.406 38.000 -0.560 0.000 1.071 124 I HN 0.528 nan 8.210 nan 0.000 0.419 125 E N 1.291 121.392 120.200 -0.165 0.000 2.153 125 E HA -0.200 4.151 4.350 0.001 0.000 0.194 125 E C 2.317 178.865 176.600 -0.086 0.000 0.988 125 E CA 0.993 57.336 56.400 -0.096 0.000 0.811 125 E CB 0.085 29.730 29.700 -0.092 0.000 0.746 125 E HN 0.472 nan 8.360 nan 0.000 0.466 126 L N -0.063 121.060 121.223 -0.167 0.000 2.131 126 L HA -0.023 4.317 4.340 0.001 0.000 0.206 126 L C 0.849 177.743 176.870 0.039 0.000 1.087 126 L CA 0.526 55.253 54.840 -0.189 0.000 0.767 126 L CB 0.050 41.674 42.059 -0.724 0.000 0.917 126 L HN 0.095 nan 8.230 nan 0.000 0.441 127 N N -0.778 117.936 118.700 0.023 0.000 2.793 127 N HA 0.223 4.963 4.740 0.001 0.000 0.251 127 N C -0.010 175.547 175.510 0.078 0.000 1.308 127 N CA 0.108 53.221 53.050 0.105 0.000 0.781 127 N CB 1.251 39.820 38.487 0.137 0.000 1.439 127 N HN 0.018 nan 8.380 nan 0.000 0.562 128 A N 1.866 124.763 122.820 0.129 0.000 2.239 128 A HA 0.307 4.627 4.320 0.001 0.000 0.209 128 A C 1.568 179.400 177.584 0.413 0.000 1.171 128 A CA 1.091 53.297 52.037 0.281 0.000 0.768 128 A CB -0.180 18.984 19.000 0.274 0.000 0.790 128 A HN 0.637 nan 8.150 nan 0.000 0.478 129 A N -0.360 122.616 122.820 0.261 0.000 2.275 129 A HA 0.125 4.445 4.320 0.001 0.000 0.212 129 A C 0.905 178.657 177.584 0.279 0.000 1.201 129 A CA -0.193 52.003 52.037 0.266 0.000 0.843 129 A CB -0.281 18.835 19.000 0.193 0.000 0.873 129 A HN 0.373 nan 8.150 nan 0.000 0.492 130 N N 1.039 119.866 118.700 0.212 0.000 2.448 130 N HA 0.079 4.820 4.740 0.001 0.000 0.250 130 N C 0.781 176.402 175.510 0.185 0.000 1.136 130 N CA -0.249 52.842 53.050 0.067 0.000 0.953 130 N CB 0.124 38.581 38.487 -0.049 0.000 1.251 130 N HN 0.525 nan 8.380 nan 0.000 0.502 131 Y N 1.884 122.365 120.300 0.301 0.000 2.256 131 Y HA -0.113 4.437 4.550 0.001 0.000 0.288 131 Y C 1.824 177.951 175.900 0.379 0.000 1.155 131 Y CA 1.015 59.331 58.100 0.360 0.000 1.203 131 Y CB -0.947 37.645 38.460 0.219 0.000 0.980 131 Y HN 0.217 nan 8.280 nan 0.000 0.530 132 T N 0.563 115.057 114.554 -0.101 0.000 2.788 132 T HA -0.148 4.203 4.350 0.001 0.000 0.268 132 T C 2.043 176.952 174.700 0.348 0.000 1.044 132 T CA 1.671 63.878 62.100 0.178 0.000 1.139 132 T CB -0.643 68.243 68.868 0.030 0.000 0.867 132 T HN 0.297 nan 8.240 nan 0.000 0.454 133 V N -0.175 119.830 119.914 0.150 0.000 2.343 133 V HA -0.176 3.945 4.120 0.001 0.000 0.247 133 V C 2.068 178.209 176.094 0.079 0.000 1.051 133 V CA 1.447 63.748 62.300 0.001 0.000 1.036 133 V CB -0.712 30.802 31.823 -0.514 0.000 0.654 133 V HN 0.610 nan 8.190 nan 0.000 0.451 134 W N -0.580 120.822 121.300 0.170 0.000 2.363 134 W HA -0.161 4.499 4.660 0.001 0.000 0.296 134 W C 2.650 179.356 176.519 0.312 0.000 1.212 134 W CA 1.591 59.032 57.345 0.160 0.000 1.260 134 W CB -0.500 29.044 29.460 0.141 0.000 1.131 134 W HN 0.378 nan 8.180 nan 0.000 0.530 135 H N -0.956 118.428 119.070 0.523 0.000 2.321 135 H HA -0.245 4.311 4.556 0.001 0.000 0.300 135 H C 1.958 177.550 175.328 0.440 0.000 1.087 135 H CA 2.069 58.394 56.048 0.461 0.000 1.319 135 H CB -0.948 29.068 29.762 0.424 0.000 1.379 135 H HN 0.085 nan 8.280 nan 0.000 0.501 136 F N 1.430 121.458 119.950 0.130 0.000 2.126 136 F HA -0.122 4.405 4.527 0.001 0.000 0.299 136 F C 2.808 178.678 175.800 0.118 0.000 1.096 136 F CA 1.867 59.896 58.000 0.049 0.000 1.255 136 F CB -0.477 38.634 39.000 0.184 0.000 0.997 136 F HN 0.132 nan 8.300 nan 0.000 0.479 137 R N 0.160 120.761 120.500 0.169 0.000 2.105 137 R HA -0.158 4.183 4.340 0.001 0.000 0.239 137 R C 2.445 178.887 176.300 0.236 0.000 1.135 137 R CA 1.538 57.718 56.100 0.134 0.000 0.967 137 R CB -0.205 30.151 30.300 0.095 0.000 0.861 137 R HN 0.251 nan 8.270 nan 0.000 0.442 138 R N -0.328 120.361 120.500 0.316 0.000 2.075 138 R HA -0.069 4.272 4.340 0.001 0.000 0.232 138 R C 2.289 178.747 176.300 0.263 0.000 1.126 138 R CA 1.406 57.754 56.100 0.413 0.000 0.963 138 R CB -0.248 30.318 30.300 0.442 0.000 0.858 138 R HN 0.103 nan 8.270 nan 0.000 0.435 139 V N 1.740 121.665 119.914 0.018 0.000 2.287 139 V HA -0.261 3.859 4.120 0.001 0.000 0.248 139 V C 2.322 178.333 176.094 -0.138 0.000 1.053 139 V CA 1.752 64.000 62.300 -0.086 0.000 1.027 139 V CB -0.415 31.288 31.823 -0.201 0.000 0.646 139 V HN 0.299 nan 8.190 nan 0.000 0.447 140 L N -0.951 120.129 121.223 -0.238 0.000 2.056 140 L HA -0.167 4.174 4.340 0.001 0.000 0.207 140 L C 2.414 179.179 176.870 -0.176 0.000 1.078 140 L CA 1.343 56.047 54.840 -0.226 0.000 0.749 140 L CB -0.564 41.380 42.059 -0.192 0.000 0.901 140 L HN 0.299 nan 8.230 nan 0.000 0.433 141 L N -0.693 120.504 121.223 -0.042 0.000 2.079 141 L HA -0.222 4.119 4.340 0.001 0.000 0.210 141 L C 2.917 179.706 176.870 -0.136 0.000 1.081 141 L CA 0.923 55.725 54.840 -0.062 0.000 0.752 141 L CB -0.458 41.748 42.059 0.245 0.000 0.896 141 L HN 0.264 nan 8.230 nan 0.000 0.433 142 R N -0.099 120.317 120.500 -0.141 0.000 2.052 142 R HA -0.028 4.313 4.340 0.001 0.000 0.226 142 R C 2.469 178.654 176.300 -0.192 0.000 1.145 142 R CA 1.514 57.465 56.100 -0.248 0.000 0.952 142 R CB -0.805 29.329 30.300 -0.276 0.000 0.847 142 R HN 0.165 nan 8.270 nan 0.000 0.431 143 S N 1.301 116.908 115.700 -0.155 0.000 2.372 143 S HA -0.134 4.336 4.470 0.001 0.000 0.227 143 S C 1.779 176.291 174.600 -0.147 0.000 1.044 143 S CA 1.523 59.643 58.200 -0.133 0.000 1.050 143 S CB -0.252 62.878 63.200 -0.118 0.000 0.901 143 S HN 0.305 nan 8.310 nan 0.000 0.447 144 L N 0.736 121.845 121.223 -0.190 0.000 2.591 144 L HA 0.171 4.511 4.340 0.001 0.000 0.228 144 L C 0.316 177.063 176.870 -0.205 0.000 1.133 144 L CA 0.066 54.783 54.840 -0.206 0.000 0.880 144 L CB -0.597 41.290 42.059 -0.288 0.000 1.033 144 L HN 0.275 nan 8.230 nan 0.000 0.450 145 Q N 1.129 120.812 119.800 -0.194 0.000 2.439 145 Q HA -0.171 4.170 4.340 0.001 0.000 0.325 145 Q C -0.345 175.550 176.000 -0.176 0.000 1.372 145 Q CA 0.552 56.251 55.803 -0.173 0.000 0.909 145 Q CB -0.742 27.914 28.738 -0.137 0.000 1.167 145 Q HN 0.324 nan 8.270 nan 0.000 0.418 146 K N 0.807 121.074 120.400 -0.222 0.000 2.219 146 K HA 0.095 4.416 4.320 0.001 0.000 0.258 146 K C 0.110 176.641 176.600 -0.114 0.000 1.008 146 K CA -0.482 55.668 56.287 -0.228 0.000 0.928 146 K CB 0.431 32.696 32.500 -0.391 0.000 0.983 146 K HN 0.138 nan 8.250 nan 0.000 0.484 147 D N 2.154 122.505 120.400 -0.083 0.000 2.363 147 D HA -0.019 4.622 4.640 0.001 0.000 0.263 147 D C 0.933 177.241 176.300 0.013 0.000 1.258 147 D CA 0.158 54.140 54.000 -0.031 0.000 0.907 147 D CB 0.326 41.112 40.800 -0.024 0.000 1.107 147 D HN 0.351 nan 8.370 nan 0.000 0.495 148 L N 2.899 124.144 121.223 0.037 0.000 2.291 148 L HA -0.128 4.213 4.340 0.001 0.000 0.214 148 L C 2.041 178.951 176.870 0.067 0.000 1.120 148 L CA 0.514 55.408 54.840 0.090 0.000 0.799 148 L CB -0.174 41.967 42.059 0.136 0.000 0.925 148 L HN 0.415 nan 8.230 nan 0.000 0.446 149 Q N 0.301 120.124 119.800 0.038 0.000 2.167 149 Q HA -0.210 4.131 4.340 0.001 0.000 0.202 149 Q C 1.979 177.996 176.000 0.028 0.000 0.970 149 Q CA 1.276 57.092 55.803 0.022 0.000 0.855 149 Q CB 0.076 28.820 28.738 0.010 0.000 0.911 149 Q HN 0.289 nan 8.270 nan 0.000 0.438 150 E N -0.018 120.205 120.200 0.039 0.000 2.107 150 E HA -0.162 4.189 4.350 0.001 0.000 0.191 150 E C 1.568 178.228 176.600 0.099 0.000 0.982 150 E CA 1.176 57.607 56.400 0.052 0.000 0.809 150 E CB -0.094 29.628 29.700 0.036 0.000 0.756 150 E HN 0.294 nan 8.360 nan 0.000 0.459 151 E N -0.602 119.673 120.200 0.126 0.000 2.150 151 E HA -0.115 4.235 4.350 0.001 0.000 0.193 151 E C 1.744 178.455 176.600 0.186 0.000 0.985 151 E CA 1.073 57.604 56.400 0.219 0.000 0.814 151 E CB -0.121 29.726 29.700 0.245 0.000 0.752 151 E HN 0.226 nan 8.360 nan 0.000 0.466 152 M N 0.581 120.223 119.600 0.070 0.000 2.159 152 M HA -0.107 4.374 4.480 0.001 0.000 0.263 152 M C 1.549 177.817 176.300 -0.054 0.000 1.063 152 M CA 1.136 56.417 55.300 -0.031 0.000 1.110 152 M CB -0.948 31.614 32.600 -0.062 0.000 1.374 152 M HN 0.169 nan 8.290 nan 0.000 0.411 153 N N -0.328 118.378 118.700 0.010 0.000 2.142 153 N HA -0.187 4.553 4.740 0.001 0.000 0.186 153 N C 1.706 177.243 175.510 0.046 0.000 1.023 153 N CA 1.146 54.199 53.050 0.005 0.000 0.852 153 N CB -0.709 37.799 38.487 0.035 0.000 0.998 153 N HN 0.374 nan 8.380 nan 0.000 0.424 154 Y N 1.615 121.905 120.300 -0.016 0.000 2.070 154 Y HA -0.162 4.388 4.550 0.001 0.000 0.280 154 Y C 2.327 178.224 175.900 -0.006 0.000 1.148 154 Y CA 1.226 59.330 58.100 0.007 0.000 1.125 154 Y CB -0.694 37.799 38.460 0.055 0.000 0.975 154 Y HN -0.076 nan 8.280 nan 0.000 0.492 155 I N 0.395 120.933 120.570 -0.053 0.000 2.454 155 I HA -0.270 3.901 4.170 0.001 0.000 0.254 155 I C 2.197 178.107 176.117 -0.345 0.000 1.156 155 I CA 1.173 62.339 61.300 -0.222 0.000 1.433 155 I CB -0.609 37.356 38.000 -0.059 0.000 1.082 155 I HN 0.392 nan 8.210 nan 0.000 0.432 156 I N 0.043 120.414 120.570 -0.333 0.000 2.286 156 I HA -0.287 3.884 4.170 0.001 0.000 0.248 156 I C 2.491 178.511 176.117 -0.162 0.000 1.115 156 I CA 1.326 62.384 61.300 -0.403 0.000 1.392 156 I CB -0.662 37.118 38.000 -0.368 0.000 1.065 156 I HN 0.272 nan 8.210 nan 0.000 0.418 157 A N 1.093 123.823 122.820 -0.151 0.000 1.897 157 A HA -0.116 4.204 4.320 0.001 0.000 0.215 157 A C 2.216 179.708 177.584 -0.152 0.000 1.181 157 A CA 0.950 52.923 52.037 -0.106 0.000 0.620 157 A CB -0.444 18.507 19.000 -0.082 0.000 0.821 157 A HN 0.247 nan 8.150 nan 0.000 0.443 158 I N 0.261 120.674 120.570 -0.261 0.000 2.163 158 I HA -0.258 3.913 4.170 0.001 0.000 0.243 158 I C 2.422 178.407 176.117 -0.220 0.000 1.085 158 I CA 1.510 62.657 61.300 -0.255 0.000 1.347 158 I CB -1.156 36.645 38.000 -0.332 0.000 1.044 158 I HN 0.309 nan 8.210 nan 0.000 0.408 159 I N 0.631 121.032 120.570 -0.282 0.000 2.286 159 I HA -0.273 3.898 4.170 0.001 0.000 0.248 159 I C 2.403 178.410 176.117 -0.183 0.000 1.115 159 I CA 1.253 62.349 61.300 -0.341 0.000 1.392 159 I CB -0.368 37.324 38.000 -0.514 0.000 1.065 159 I HN 0.258 nan 8.210 nan 0.000 0.418 160 E N 0.606 120.755 120.200 -0.085 0.000 2.153 160 E HA -0.246 4.105 4.350 0.001 0.000 0.194 160 E C 1.966 178.534 176.600 -0.053 0.000 0.988 160 E CA 1.204 57.574 56.400 -0.050 0.000 0.811 160 E CB 0.016 29.711 29.700 -0.009 0.000 0.746 160 E HN 0.514 nan 8.360 nan 0.000 0.466 161 E N -0.020 120.141 120.200 -0.065 0.000 2.230 161 E HA -0.040 4.311 4.350 0.001 0.000 0.192 161 E C 0.295 176.869 176.600 -0.043 0.000 0.987 161 E CA 0.527 56.899 56.400 -0.046 0.000 0.841 161 E CB 0.386 30.058 29.700 -0.046 0.000 0.783 161 E HN 0.145 nan 8.360 nan 0.000 0.481 162 Q N 0.251 120.009 119.800 -0.071 0.000 3.230 162 Q HA 0.125 4.465 4.340 0.001 0.000 0.303 162 Q C -2.160 173.788 176.000 -0.086 0.000 0.884 162 Q CA -1.187 54.580 55.803 -0.061 0.000 0.859 162 Q CB 1.303 30.009 28.738 -0.053 0.000 1.432 162 Q HN 0.092 nan 8.270 nan 0.000 0.403 163 P HA -0.146 nan 4.420 nan 0.000 0.228 163 P C 0.379 177.756 177.300 0.128 0.000 1.151 163 P CA 0.948 64.095 63.100 0.079 0.000 0.770 163 P CB 0.407 32.162 31.700 0.091 0.000 0.786 164 K N -0.611 119.754 120.400 -0.058 0.000 2.399 164 K HA 0.121 4.441 4.320 0.001 0.000 0.204 164 K C 0.566 176.903 176.600 -0.438 0.000 1.023 164 K CA -0.273 55.850 56.287 -0.272 0.000 1.127 164 K CB 0.014 32.496 32.500 -0.030 0.000 0.856 164 K HN 0.086 nan 8.250 nan 0.000 0.514 165 N N 0.780 119.328 118.700 -0.252 0.000 2.422 165 N HA 0.021 4.762 4.740 0.001 0.000 0.264 165 N C 0.594 176.044 175.510 -0.101 0.000 1.063 165 N CA 0.087 53.065 53.050 -0.121 0.000 0.959 165 N CB 0.496 38.949 38.487 -0.056 0.000 1.087 165 N HN -0.038 nan 8.380 nan 0.000 0.483 166 Y N 2.592 122.913 120.300 0.035 0.000 2.181 166 Y HA -0.192 4.358 4.550 0.001 0.000 0.288 166 Y C 2.126 178.073 175.900 0.078 0.000 1.146 166 Y CA 1.345 59.524 58.100 0.132 0.000 1.164 166 Y CB 0.095 38.636 38.460 0.135 0.000 0.982 166 Y HN 0.567 nan 8.280 nan 0.000 0.515 167 Q N -0.269 119.613 119.800 0.138 0.000 2.096 167 Q HA -0.156 4.185 4.340 0.001 0.000 0.204 167 Q C 2.554 178.292 176.000 -0.438 0.000 0.982 167 Q CA 2.041 57.789 55.803 -0.091 0.000 0.850 167 Q CB -0.769 27.895 28.738 -0.124 0.000 0.901 167 Q HN 0.553 nan 8.270 nan 0.000 0.422 168 V N -3.432 116.182 119.914 -0.499 0.000 2.548 168 V HA -0.148 3.973 4.120 0.001 0.000 0.249 168 V C 1.576 177.387 176.094 -0.471 0.000 1.055 168 V CA 1.323 63.202 62.300 -0.700 0.000 1.065 168 V CB -0.975 30.483 31.823 -0.609 0.000 0.681 168 V HN 0.356 nan 8.190 nan 0.000 0.462 169 W N 0.268 121.426 121.300 -0.237 0.000 2.436 169 W HA 0.026 4.686 4.660 0.001 0.000 0.284 169 W C 2.665 179.106 176.519 -0.129 0.000 1.225 169 W CA 1.441 58.677 57.345 -0.181 0.000 1.271 169 W CB -0.467 28.940 29.460 -0.088 0.000 1.114 169 W HN 0.441 nan 8.180 nan 0.000 0.559 170 H N -1.516 117.587 119.070 0.054 0.000 2.357 170 H HA -0.207 4.350 4.556 0.001 0.000 0.301 170 H C 2.083 177.344 175.328 -0.112 0.000 1.082 170 H CA 2.443 58.480 56.048 -0.019 0.000 1.342 170 H CB -0.518 29.249 29.762 0.008 0.000 1.389 170 H HN 0.149 nan 8.280 nan 0.000 0.511 171 H N 0.304 119.152 119.070 -0.369 0.000 2.319 171 H HA -0.067 4.490 4.556 0.001 0.000 0.299 171 H C 2.612 177.702 175.328 -0.396 0.000 1.092 171 H CA 2.073 57.862 56.048 -0.431 0.000 1.302 171 H CB -0.100 29.343 29.762 -0.532 0.000 1.373 171 H HN 0.247 nan 8.280 nan 0.000 0.497 172 R N 0.228 120.534 120.500 -0.324 0.000 2.096 172 R HA -0.144 4.197 4.340 0.001 0.000 0.235 172 R C 2.545 178.705 176.300 -0.234 0.000 1.127 172 R CA 1.597 57.505 56.100 -0.321 0.000 0.968 172 R CB -0.160 29.912 30.300 -0.379 0.000 0.861 172 R HN 0.320 nan 8.270 nan 0.000 0.440 173 R N 0.033 120.403 120.500 -0.216 0.000 2.081 173 R HA -0.094 4.247 4.340 0.001 0.000 0.235 173 R C 2.042 178.082 176.300 -0.433 0.000 1.131 173 R CA 1.569 57.481 56.100 -0.313 0.000 0.960 173 R CB -0.171 29.829 30.300 -0.498 0.000 0.856 173 R HN 0.109 nan 8.270 nan 0.000 0.436 174 V N 1.451 121.007 119.914 -0.597 0.000 2.343 174 V HA -0.256 3.865 4.120 0.001 0.000 0.247 174 V C 2.383 177.967 176.094 -0.850 0.000 1.051 174 V CA 1.697 63.542 62.300 -0.759 0.000 1.036 174 V CB -0.395 30.853 31.823 -0.959 0.000 0.654 174 V HN 0.353 nan 8.190 nan 0.000 0.451 175 L N -0.522 120.286 121.223 -0.691 0.000 2.017 175 L HA -0.156 4.184 4.340 0.001 0.000 0.208 175 L C 2.487 179.312 176.870 -0.076 0.000 1.073 175 L CA 1.253 55.852 54.840 -0.401 0.000 0.745 175 L CB -0.670 41.205 42.059 -0.308 0.000 0.894 175 L HN 0.205 nan 8.230 nan 0.000 0.432 176 V N -0.171 119.740 119.914 -0.006 0.000 2.407 176 V HA -0.268 3.852 4.120 0.001 0.000 0.248 176 V C 2.340 178.640 176.094 0.344 0.000 1.055 176 V CA 1.708 64.118 62.300 0.184 0.000 1.049 176 V CB -0.469 31.558 31.823 0.339 0.000 0.662 176 V HN 0.451 nan 8.190 nan 0.000 0.455 177 E N -0.995 119.401 120.200 0.327 0.000 2.077 177 E HA -0.224 4.126 4.350 0.001 0.000 0.193 177 E C 2.124 178.960 176.600 0.392 0.000 0.989 177 E CA 1.607 58.243 56.400 0.393 0.000 0.800 177 E CB -0.172 29.678 29.700 0.250 0.000 0.746 177 E HN 0.642 nan 8.360 nan 0.000 0.452 178 W N 0.719 122.091 121.300 0.121 0.000 2.355 178 W HA -0.093 4.567 4.660 0.001 0.000 0.309 178 W C 1.982 178.546 176.519 0.076 0.000 1.206 178 W CA 0.738 58.127 57.345 0.074 0.000 1.284 178 W CB -0.917 28.560 29.460 0.029 0.000 1.145 178 W HN 0.109 nan 8.180 nan 0.000 0.502 179 L N 0.486 121.902 121.223 0.323 0.000 2.395 179 L HA -0.064 4.277 4.340 0.001 0.000 0.218 179 L C 1.203 178.178 176.870 0.175 0.000 1.130 179 L CA 0.688 55.643 54.840 0.192 0.000 0.826 179 L CB -0.628 41.506 42.059 0.125 0.000 0.941 179 L HN -0.139 nan 8.230 nan 0.000 0.451 180 K N 0.663 121.220 120.400 0.261 0.000 2.975 180 K HA -0.236 4.085 4.320 0.001 0.000 0.257 180 K C -0.208 176.505 176.600 0.187 0.000 1.005 180 K CA 0.879 57.376 56.287 0.349 0.000 0.738 180 K CB -1.730 30.927 32.500 0.261 0.000 1.236 180 K HN 0.373 nan 8.250 nan 0.000 0.483 181 D N 0.219 120.619 120.400 -0.000 0.000 2.462 181 D HA 0.246 4.886 4.640 0.001 0.000 0.245 181 D C -1.744 174.341 176.300 -0.358 0.000 1.122 181 D CA -1.983 51.927 54.000 -0.151 0.000 0.864 181 D CB 1.267 42.033 40.800 -0.057 0.000 1.098 181 D HN -0.071 nan 8.370 nan 0.000 0.541 182 P HA 0.059 nan 4.420 nan 0.000 0.274 182 P C 0.872 177.983 177.300 -0.314 0.000 1.352 182 P CA -0.020 62.693 63.100 -0.644 0.000 0.947 182 P CB 0.322 31.283 31.700 -1.232 0.000 1.437 183 S N 0.223 115.792 115.700 -0.219 0.000 2.420 183 S HA -0.224 4.247 4.470 0.001 0.000 0.237 183 S C 1.907 176.455 174.600 -0.087 0.000 1.023 183 S CA 1.156 59.279 58.200 -0.129 0.000 0.991 183 S CB -0.929 62.217 63.200 -0.091 0.000 0.792 183 S HN 0.249 nan 8.310 nan 0.000 0.488 184 Q N -0.090 119.663 119.800 -0.077 0.000 2.376 184 Q HA 0.080 4.421 4.340 0.001 0.000 0.206 184 Q C 1.933 177.948 176.000 0.025 0.000 0.921 184 Q CA 0.399 56.183 55.803 -0.032 0.000 0.911 184 Q CB 0.045 28.752 28.738 -0.052 0.000 1.032 184 Q HN 0.486 nan 8.270 nan 0.000 0.510 185 E N 1.397 121.608 120.200 0.018 0.000 2.048 185 E HA -0.216 4.134 4.350 0.001 0.000 0.202 185 E C 2.049 178.717 176.600 0.112 0.000 1.021 185 E CA 1.158 57.636 56.400 0.130 0.000 0.825 185 E CB -0.494 29.258 29.700 0.088 0.000 0.756 185 E HN 0.354 nan 8.360 nan 0.000 0.454 186 L N 0.650 121.861 121.223 -0.020 0.000 2.079 186 L HA -0.201 4.139 4.340 0.001 0.000 0.210 186 L C 2.653 179.452 176.870 -0.119 0.000 1.081 186 L CA 1.495 56.270 54.840 -0.108 0.000 0.752 186 L CB -0.436 41.524 42.059 -0.166 0.000 0.896 186 L HN 0.224 nan 8.230 nan 0.000 0.433 187 E N -0.005 120.169 120.200 -0.044 0.000 2.072 187 E HA -0.229 4.121 4.350 0.001 0.000 0.190 187 E C 2.161 178.773 176.600 0.020 0.000 0.982 187 E CA 0.832 57.215 56.400 -0.028 0.000 0.803 187 E CB -0.037 29.663 29.700 0.000 0.000 0.755 187 E HN 0.365 nan 8.360 nan 0.000 0.453 188 F N 1.556 121.473 119.950 -0.055 0.000 2.102 188 F HA -0.156 4.372 4.527 0.001 0.000 0.298 188 F C 1.895 177.679 175.800 -0.026 0.000 1.105 188 F CA 1.440 59.414 58.000 -0.043 0.000 1.239 188 F CB -0.274 38.701 39.000 -0.042 0.000 0.991 188 F HN -0.019 nan 8.300 nan 0.000 0.474 189 I N 0.424 120.883 120.570 -0.185 0.000 2.286 189 I HA -0.274 3.896 4.170 0.001 0.000 0.248 189 I C 2.679 178.611 176.117 -0.308 0.000 1.115 189 I CA 1.142 62.270 61.300 -0.286 0.000 1.392 189 I CB -0.944 37.001 38.000 -0.092 0.000 1.065 189 I HN 0.265 nan 8.210 nan 0.000 0.418 190 A N 0.476 123.154 122.820 -0.236 0.000 1.972 190 A HA -0.228 4.093 4.320 0.001 0.000 0.219 190 A C 1.900 179.419 177.584 -0.108 0.000 1.169 190 A CA 1.970 53.925 52.037 -0.136 0.000 0.635 190 A CB -0.488 18.444 19.000 -0.112 0.000 0.810 190 A HN 0.345 nan 8.150 nan 0.000 0.446 191 D N 0.070 120.371 120.400 -0.165 0.000 2.117 191 D HA -0.098 4.542 4.640 0.001 0.000 0.198 191 D C 1.903 178.092 176.300 -0.185 0.000 0.982 191 D CA 0.881 54.795 54.000 -0.143 0.000 0.828 191 D CB -0.264 40.458 40.800 -0.131 0.000 0.967 191 D HN 0.330 nan 8.370 nan 0.000 0.464 192 I N 0.904 121.283 120.570 -0.319 0.000 2.226 192 I HA -0.179 3.991 4.170 0.001 0.000 0.245 192 I C 2.419 178.443 176.117 -0.154 0.000 1.100 192 I CA 0.754 61.903 61.300 -0.252 0.000 1.374 192 I CB -0.939 36.882 38.000 -0.299 0.000 1.057 192 I HN 0.062 nan 8.210 nan 0.000 0.413 193 L N 0.385 121.493 121.223 -0.192 0.000 2.362 193 L HA -0.163 4.178 4.340 0.001 0.000 0.219 193 L C 2.147 178.987 176.870 -0.050 0.000 1.134 193 L CA 0.637 55.384 54.840 -0.155 0.000 0.807 193 L CB -0.579 41.328 42.059 -0.252 0.000 0.927 193 L HN 0.346 nan 8.230 nan 0.000 0.447 194 N N 0.183 118.854 118.700 -0.048 0.000 2.354 194 N HA -0.128 4.612 4.740 0.001 0.000 0.179 194 N C 1.646 177.151 175.510 -0.009 0.000 1.021 194 N CA 0.867 53.908 53.050 -0.015 0.000 0.887 194 N CB 0.260 38.737 38.487 -0.016 0.000 0.974 194 N HN 0.586 nan 8.380 nan 0.000 0.437 195 Q N -1.074 118.713 119.800 -0.021 0.000 2.376 195 Q HA 0.093 4.433 4.340 0.001 0.000 0.206 195 Q C -0.460 175.547 176.000 0.013 0.000 0.921 195 Q CA 0.479 56.278 55.803 -0.006 0.000 0.911 195 Q CB 0.671 29.400 28.738 -0.015 0.000 1.032 195 Q HN -0.012 nan 8.270 nan 0.000 0.510 196 D N -0.357 120.051 120.400 0.015 0.000 2.351 196 D HA 0.262 4.903 4.640 0.001 0.000 0.235 196 D C -0.395 175.943 176.300 0.064 0.000 1.331 196 D CA -0.226 53.802 54.000 0.046 0.000 0.959 196 D CB 1.046 41.878 40.800 0.054 0.000 1.432 196 D HN 0.054 nan 8.370 nan 0.000 0.544 197 A N 3.289 126.169 122.820 0.101 0.000 2.248 197 A HA -0.052 4.269 4.320 0.001 0.000 0.210 197 A C 1.322 179.133 177.584 0.379 0.000 1.174 197 A CA 0.853 53.002 52.037 0.187 0.000 0.750 197 A CB 0.020 19.119 19.000 0.166 0.000 0.780 197 A HN 0.431 nan 8.150 nan 0.000 0.478 198 K N -0.127 120.444 120.400 0.286 0.000 2.469 198 K HA 0.081 4.402 4.320 0.001 0.000 0.204 198 K C 0.023 176.813 176.600 0.316 0.000 1.047 198 K CA -0.424 56.066 56.287 0.338 0.000 1.072 198 K CB 0.250 32.868 32.500 0.196 0.000 0.863 198 K HN 0.304 nan 8.250 nan 0.000 0.530 199 N N 1.492 120.324 118.700 0.219 0.000 2.417 199 N HA -0.118 4.622 4.740 0.001 0.000 0.272 199 N C 0.512 176.117 175.510 0.158 0.000 1.304 199 N CA 0.454 53.593 53.050 0.148 0.000 0.906 199 N CB 0.250 38.769 38.487 0.053 0.000 1.135 199 N HN 0.188 nan 8.380 nan 0.000 0.483 200 Y N 4.725 125.025 120.300 -0.001 0.000 2.207 200 Y HA -0.234 4.316 4.550 0.001 0.000 0.287 200 Y C 2.067 177.790 175.900 -0.295 0.000 1.156 200 Y CA 1.715 59.754 58.100 -0.101 0.000 1.182 200 Y CB 0.056 38.383 38.460 -0.222 0.000 0.979 200 Y HN 0.717 nan 8.280 nan 0.000 0.521 201 H N -1.412 117.504 119.070 -0.256 0.000 2.353 201 H HA -0.116 4.441 4.556 0.001 0.000 0.300 201 H C 2.336 176.988 175.328 -1.127 0.000 1.090 201 H CA 1.178 56.760 56.048 -0.778 0.000 1.327 201 H CB -0.563 28.434 29.762 -1.274 0.000 1.383 201 H HN 0.477 nan 8.280 nan 0.000 0.508 202 A N 0.923 123.245 122.820 -0.830 0.000 1.873 202 A HA -0.163 4.158 4.320 0.001 0.000 0.215 202 A C 2.237 179.536 177.584 -0.475 0.000 1.186 202 A CA 1.179 52.764 52.037 -0.752 0.000 0.616 202 A CB -1.139 17.573 19.000 -0.480 0.000 0.823 202 A HN 0.428 nan 8.150 nan 0.000 0.442 203 W N -0.256 120.868 121.300 -0.294 0.000 2.388 203 W HA -0.131 4.529 4.660 0.001 0.000 0.294 203 W C 2.643 178.980 176.519 -0.304 0.000 1.212 203 W CA 1.381 58.565 57.345 -0.269 0.000 1.271 203 W CB -0.130 29.134 29.460 -0.327 0.000 1.126 203 W HN 0.518 nan 8.180 nan 0.000 0.535 204 Q N -0.367 119.342 119.800 -0.153 0.000 2.050 204 Q HA -0.299 4.041 4.340 0.001 0.000 0.202 204 Q C 2.093 178.097 176.000 0.008 0.000 0.980 204 Q CA 2.069 57.796 55.803 -0.127 0.000 0.840 204 Q CB -0.428 28.231 28.738 -0.132 0.000 0.898 204 Q HN 0.384 nan 8.270 nan 0.000 0.424 205 H N 0.077 119.082 119.070 -0.109 0.000 2.387 205 H HA -0.049 4.508 4.556 0.001 0.000 0.299 205 H C 2.114 177.555 175.328 0.188 0.000 1.090 205 H CA 1.955 58.062 56.048 0.099 0.000 1.332 205 H CB 0.105 29.934 29.762 0.112 0.000 1.386 205 H HN 0.135 nan 8.280 nan 0.000 0.516 206 R N 0.032 120.575 120.500 0.072 0.000 2.081 206 R HA -0.135 4.206 4.340 0.001 0.000 0.235 206 R C 2.241 178.533 176.300 -0.013 0.000 1.131 206 R CA 1.829 57.935 56.100 0.009 0.000 0.960 206 R CB 0.018 30.290 30.300 -0.046 0.000 0.856 206 R HN 0.526 nan 8.270 nan 0.000 0.436 207 Q N -1.088 118.678 119.800 -0.057 0.000 2.119 207 Q HA -0.217 4.123 4.340 0.001 0.000 0.201 207 Q C 1.707 177.724 176.000 0.028 0.000 0.972 207 Q CA 1.538 57.234 55.803 -0.178 0.000 0.847 207 Q CB -0.210 28.164 28.738 -0.606 0.000 0.903 207 Q HN 0.466 nan 8.270 nan 0.000 0.433 208 W N 0.984 122.226 121.300 -0.097 0.000 2.355 208 W HA -0.201 4.460 4.660 0.001 0.000 0.309 208 W C 1.853 178.345 176.519 -0.044 0.000 1.206 208 W CA 1.328 58.640 57.345 -0.054 0.000 1.284 208 W CB -0.417 28.995 29.460 -0.081 0.000 1.145 208 W HN -0.191 nan 8.180 nan 0.000 0.502 209 V N 1.532 121.299 119.914 -0.246 0.000 2.255 209 V HA -0.351 3.769 4.120 0.001 0.000 0.247 209 V C 2.327 178.240 176.094 -0.302 0.000 1.051 209 V CA 2.313 64.382 62.300 -0.386 0.000 1.018 209 V CB -1.043 30.675 31.823 -0.176 0.000 0.641 209 V HN 0.240 nan 8.190 nan 0.000 0.445 210 I N -0.332 120.062 120.570 -0.294 0.000 2.208 210 I HA -0.342 3.828 4.170 0.001 0.000 0.245 210 I C 2.654 178.341 176.117 -0.717 0.000 1.097 210 I CA 2.074 63.070 61.300 -0.507 0.000 1.363 210 I CB -0.319 37.373 38.000 -0.513 0.000 1.051 210 I HN 0.377 nan 8.210 nan 0.000 0.413 211 Q N 0.934 120.464 119.800 -0.450 0.000 2.049 211 Q HA -0.257 4.084 4.340 0.001 0.000 0.198 211 Q C 2.043 177.892 176.000 -0.252 0.000 0.971 211 Q CA 1.666 57.346 55.803 -0.205 0.000 0.833 211 Q CB -0.038 28.758 28.738 0.097 0.000 0.896 211 Q HN 0.266 nan 8.270 nan 0.000 0.434 212 E N -0.657 119.246 120.200 -0.496 0.000 2.110 212 E HA -0.129 4.221 4.350 0.001 0.000 0.193 212 E C 0.386 176.493 176.600 -0.823 0.000 0.988 212 E CA 1.219 57.179 56.400 -0.733 0.000 0.804 212 E CB -0.035 28.894 29.700 -1.286 0.000 0.745 212 E HN 0.469 nan 8.360 nan 0.000 0.458 213 F N -0.285 119.440 119.950 -0.375 0.000 2.654 213 F HA 0.389 4.916 4.527 0.001 0.000 0.303 213 F C 0.386 176.066 175.800 -0.201 0.000 1.099 213 F CA -0.260 57.590 58.000 -0.249 0.000 1.270 213 F CB 0.186 39.035 39.000 -0.253 0.000 1.024 213 F HN -0.182 nan 8.300 nan 0.000 0.548 214 R N 1.904 122.331 120.500 -0.121 0.000 3.127 214 R HA -0.195 4.146 4.340 0.001 0.000 0.247 214 R C -1.177 175.034 176.300 -0.147 0.000 0.896 214 R CA 0.183 56.240 56.100 -0.071 0.000 0.624 214 R CB -1.512 28.860 30.300 0.120 0.000 1.154 214 R HN 0.445 nan 8.270 nan 0.000 0.474 215 L N 1.368 122.348 121.223 -0.405 0.000 3.048 215 L HA 0.194 4.534 4.340 0.001 0.000 0.234 215 L C 0.814 177.513 176.870 -0.285 0.000 1.318 215 L CA -0.535 54.155 54.840 -0.251 0.000 1.109 215 L CB 0.005 41.940 42.059 -0.207 0.000 1.480 215 L HN 0.364 nan 8.230 nan 0.000 0.495 216 W N -0.673 120.611 121.300 -0.026 0.000 2.576 216 W HA -0.022 4.638 4.660 0.001 0.000 0.270 216 W C 1.809 178.307 176.519 -0.034 0.000 1.255 216 W CA -0.113 57.206 57.345 -0.042 0.000 1.314 216 W CB -0.105 29.302 29.460 -0.088 0.000 1.101 216 W HN 0.316 nan 8.180 nan 0.000 0.595 217 D N 0.553 121.055 120.400 0.171 0.000 2.242 217 D HA -0.262 4.379 4.640 0.001 0.000 0.190 217 D C 0.941 177.281 176.300 0.066 0.000 1.012 217 D CA 1.844 55.899 54.000 0.092 0.000 0.875 217 D CB -0.588 40.243 40.800 0.053 0.000 0.922 217 D HN 0.392 nan 8.370 nan 0.000 0.448 218 N N -1.142 117.591 118.700 0.056 0.000 2.184 218 N HA 0.036 4.776 4.740 0.001 0.000 0.206 218 N C 0.986 176.551 175.510 0.091 0.000 1.151 218 N CA -0.154 52.928 53.050 0.054 0.000 0.878 218 N CB 0.734 39.237 38.487 0.028 0.000 1.014 218 N HN -0.039 nan 8.380 nan 0.000 0.512 219 E N 1.415 121.684 120.200 0.115 0.000 2.077 219 E HA -0.101 4.250 4.350 0.001 0.000 0.193 219 E C 1.666 178.379 176.600 0.189 0.000 0.989 219 E CA 0.773 57.283 56.400 0.184 0.000 0.800 219 E CB -0.060 29.770 29.700 0.217 0.000 0.746 219 E HN 0.205 nan 8.360 nan 0.000 0.452 220 L N 0.903 122.192 121.223 0.110 0.000 2.131 220 L HA -0.155 4.185 4.340 0.001 0.000 0.210 220 L C 2.277 179.149 176.870 0.003 0.000 1.092 220 L CA 1.919 56.775 54.840 0.027 0.000 0.759 220 L CB -0.535 41.506 42.059 -0.030 0.000 0.903 220 L HN 0.279 nan 8.230 nan 0.000 0.435 221 Q N -2.154 117.673 119.800 0.045 0.000 2.123 221 Q HA -0.249 4.092 4.340 0.001 0.000 0.199 221 Q C 2.194 178.242 176.000 0.080 0.000 0.966 221 Q CA 1.410 57.235 55.803 0.037 0.000 0.845 221 Q CB -0.288 28.479 28.738 0.048 0.000 0.907 221 Q HN 0.619 nan 8.270 nan 0.000 0.439 222 Y N 0.427 120.732 120.300 0.008 0.000 2.200 222 Y HA -0.185 4.365 4.550 0.001 0.000 0.290 222 Y C 1.961 177.878 175.900 0.028 0.000 1.137 222 Y CA 1.290 59.406 58.100 0.026 0.000 1.163 222 Y CB -0.317 38.174 38.460 0.051 0.000 0.988 222 Y HN -0.074 nan 8.280 nan 0.000 0.518 223 V N 0.527 120.447 119.914 0.011 0.000 2.343 223 V HA -0.298 3.823 4.120 0.001 0.000 0.247 223 V C 2.077 178.046 176.094 -0.209 0.000 1.051 223 V CA 2.280 64.504 62.300 -0.125 0.000 1.036 223 V CB -0.619 31.152 31.823 -0.086 0.000 0.654 223 V HN 0.381 nan 8.190 nan 0.000 0.451 224 D N -0.695 119.612 120.400 -0.155 0.000 2.144 224 D HA -0.207 4.434 4.640 0.001 0.000 0.199 224 D C 2.171 178.409 176.300 -0.104 0.000 0.984 224 D CA 1.443 55.369 54.000 -0.123 0.000 0.834 224 D CB -0.189 40.559 40.800 -0.086 0.000 0.955 224 D HN 0.556 nan 8.370 nan 0.000 0.465 225 Q N 0.309 120.039 119.800 -0.117 0.000 2.050 225 Q HA -0.115 4.225 4.340 0.001 0.000 0.202 225 Q C 2.338 178.243 176.000 -0.158 0.000 0.980 225 Q CA 0.840 56.576 55.803 -0.113 0.000 0.840 225 Q CB -0.095 28.583 28.738 -0.099 0.000 0.898 225 Q HN 0.290 nan 8.270 nan 0.000 0.424 226 L N 0.468 121.535 121.223 -0.260 0.000 2.217 226 L HA -0.121 4.219 4.340 0.001 0.000 0.211 226 L C 2.358 179.134 176.870 -0.158 0.000 1.107 226 L CA 0.466 55.173 54.840 -0.222 0.000 0.783 226 L CB -0.199 41.692 42.059 -0.281 0.000 0.919 226 L HN 0.321 nan 8.230 nan 0.000 0.442 227 L N -0.510 120.595 121.223 -0.197 0.000 2.291 227 L HA -0.163 4.178 4.340 0.001 0.000 0.214 227 L C 2.446 179.260 176.870 -0.093 0.000 1.120 227 L CA 0.965 55.686 54.840 -0.199 0.000 0.799 227 L CB -0.242 41.620 42.059 -0.328 0.000 0.925 227 L HN 0.229 nan 8.230 nan 0.000 0.446 228 K N -0.065 120.291 120.400 -0.073 0.000 2.116 228 K HA -0.114 4.206 4.320 0.001 0.000 0.203 228 K C 1.884 178.470 176.600 -0.024 0.000 1.052 228 K CA 0.928 57.193 56.287 -0.037 0.000 0.952 228 K CB 0.094 32.577 32.500 -0.028 0.000 0.729 228 K HN 0.313 nan 8.250 nan 0.000 0.446 229 E N 0.405 120.585 120.200 -0.034 0.000 2.106 229 E HA -0.147 4.203 4.350 0.001 0.000 0.192 229 E C -0.035 176.567 176.600 0.003 0.000 0.984 229 E CA 0.889 57.280 56.400 -0.016 0.000 0.806 229 E CB 0.187 29.872 29.700 -0.024 0.000 0.750 229 E HN 0.105 nan 8.360 nan 0.000 0.458 230 D N -0.761 119.641 120.400 0.003 0.000 2.362 230 D HA -0.021 4.620 4.640 0.001 0.000 0.232 230 D C -0.095 176.237 176.300 0.053 0.000 1.329 230 D CA -0.178 53.843 54.000 0.035 0.000 0.944 230 D CB 1.032 41.859 40.800 0.046 0.000 1.471 230 D HN -0.122 nan 8.370 nan 0.000 0.533 231 V N 4.359 124.322 119.914 0.081 0.000 3.186 231 V HA -0.014 4.107 4.120 0.001 0.000 0.270 231 V C 1.676 177.960 176.094 0.317 0.000 1.149 231 V CA 1.514 63.916 62.300 0.171 0.000 1.160 231 V CB -0.353 31.563 31.823 0.155 0.000 0.758 231 V HN 0.449 nan 8.190 nan 0.000 0.516 232 R N 0.194 120.810 120.500 0.194 0.000 2.317 232 R HA 0.124 4.465 4.340 0.001 0.000 0.208 232 R C 0.767 177.169 176.300 0.170 0.000 0.914 232 R CA -0.183 56.019 56.100 0.170 0.000 1.060 232 R CB -0.096 30.272 30.300 0.112 0.000 1.015 232 R HN 0.377 nan 8.270 nan 0.000 0.498 233 N N 1.720 120.522 118.700 0.170 0.000 2.400 233 N HA -0.079 4.661 4.740 0.001 0.000 0.267 233 N C 0.436 176.042 175.510 0.160 0.000 1.208 233 N CA 0.294 53.415 53.050 0.119 0.000 0.951 233 N CB 0.599 39.125 38.487 0.066 0.000 1.227 233 N HN 0.043 nan 8.380 nan 0.000 0.488 234 N N 1.964 120.731 118.700 0.112 0.000 2.272 234 N HA -0.103 4.638 4.740 0.001 0.000 0.185 234 N C 1.130 176.627 175.510 -0.021 0.000 1.014 234 N CA 1.246 54.351 53.050 0.092 0.000 0.870 234 N CB 0.230 38.733 38.487 0.026 0.000 0.975 234 N HN 0.377 nan 8.380 nan 0.000 0.433 235 S N -1.046 114.550 115.700 -0.174 0.000 2.382 235 S HA -0.059 4.412 4.470 0.001 0.000 0.228 235 S C 1.931 176.055 174.600 -0.793 0.000 1.027 235 S CA 0.953 58.818 58.200 -0.558 0.000 0.991 235 S CB -0.168 62.580 63.200 -0.754 0.000 0.823 235 S HN 0.189 nan 8.310 nan 0.000 0.469 236 V N -0.246 119.354 119.914 -0.524 0.000 2.453 236 V HA -0.112 4.009 4.120 0.001 0.000 0.247 236 V C 1.821 177.685 176.094 -0.383 0.000 1.048 236 V CA 1.197 63.195 62.300 -0.502 0.000 1.049 236 V CB -0.763 30.862 31.823 -0.330 0.000 0.672 236 V HN 0.566 nan 8.190 nan 0.000 0.457 237 W N 0.658 121.817 121.300 -0.234 0.000 2.363 237 W HA -0.149 4.511 4.660 0.001 0.000 0.296 237 W C 2.501 178.947 176.519 -0.121 0.000 1.212 237 W CA 1.692 58.913 57.345 -0.208 0.000 1.260 237 W CB -0.515 28.852 29.460 -0.156 0.000 1.131 237 W HN 0.315 nan 8.180 nan 0.000 0.530 238 N N 0.197 118.933 118.700 0.059 0.000 2.120 238 N HA -0.248 4.492 4.740 0.001 0.000 0.188 238 N C 1.739 177.302 175.510 0.088 0.000 1.024 238 N CA 1.740 54.826 53.050 0.060 0.000 0.852 238 N CB -0.339 38.093 38.487 -0.091 0.000 1.003 238 N HN 0.029 nan 8.380 nan 0.000 0.424 239 Q N 0.761 120.498 119.800 -0.105 0.000 2.084 239 Q HA -0.073 4.268 4.340 0.001 0.000 0.202 239 Q C 2.104 178.234 176.000 0.216 0.000 0.978 239 Q CA 1.416 57.248 55.803 0.049 0.000 0.844 239 Q CB -0.249 28.425 28.738 -0.107 0.000 0.898 239 Q HN 0.346 nan 8.270 nan 0.000 0.426 240 R N -0.971 119.563 120.500 0.057 0.000 2.083 240 R HA -0.216 4.125 4.340 0.001 0.000 0.237 240 R C 2.353 178.799 176.300 0.243 0.000 1.137 240 R CA 1.724 57.843 56.100 0.031 0.000 0.951 240 R CB -0.486 29.667 30.300 -0.245 0.000 0.851 240 R HN 0.513 nan 8.270 nan 0.000 0.434 241 H N -0.399 118.878 119.070 0.345 0.000 2.423 241 H HA -0.157 4.399 4.556 0.001 0.000 0.297 241 H C 1.760 177.316 175.328 0.380 0.000 1.075 241 H CA 1.634 57.991 56.048 0.515 0.000 1.342 241 H CB -0.151 29.927 29.762 0.527 0.000 1.395 241 H HN 0.261 nan 8.280 nan 0.000 0.530 242 F N 1.104 121.227 119.950 0.289 0.000 2.102 242 F HA -0.169 4.358 4.527 0.001 0.000 0.298 242 F C 2.291 178.213 175.800 0.203 0.000 1.105 242 F CA 1.396 59.546 58.000 0.250 0.000 1.239 242 F CB -0.800 38.349 39.000 0.248 0.000 0.991 242 F HN -0.050 nan 8.300 nan 0.000 0.474 243 V N 1.130 121.104 119.914 0.100 0.000 2.261 243 V HA -0.315 3.805 4.120 0.001 0.000 0.246 243 V C 2.524 178.468 176.094 -0.249 0.000 1.047 243 V CA 2.292 64.585 62.300 -0.011 0.000 1.015 243 V CB -0.664 31.248 31.823 0.149 0.000 0.642 243 V HN 0.388 nan 8.190 nan 0.000 0.446 244 I N 1.071 121.517 120.570 -0.207 0.000 2.179 244 I HA -0.225 3.945 4.170 0.001 0.000 0.242 244 I C 2.621 178.438 176.117 -0.499 0.000 1.088 244 I CA 1.956 63.024 61.300 -0.387 0.000 1.357 244 I CB -0.547 37.176 38.000 -0.463 0.000 1.051 244 I HN 0.491 nan 8.210 nan 0.000 0.409 245 S N 0.268 115.723 115.700 -0.408 0.000 2.507 245 S HA -0.070 4.400 4.470 0.001 0.000 0.235 245 S C 1.482 175.875 174.600 -0.345 0.000 0.988 245 S CA 0.813 58.830 58.200 -0.306 0.000 0.944 245 S CB -0.358 62.720 63.200 -0.202 0.000 0.762 245 S HN 0.432 nan 8.310 nan 0.000 0.526 246 N N 1.026 119.402 118.700 -0.540 0.000 2.236 246 N HA 0.115 4.856 4.740 0.001 0.000 0.196 246 N C 1.164 176.097 175.510 -0.961 0.000 1.114 246 N CA 1.101 53.680 53.050 -0.784 0.000 0.859 246 N CB 0.818 38.581 38.487 -1.206 0.000 0.982 246 N HN 0.811 nan 8.380 nan 0.000 0.493 247 T N -2.648 111.471 114.554 -0.725 0.000 3.330 247 T HA -0.008 4.343 4.350 0.001 0.000 0.185 247 T C 1.962 176.429 174.700 -0.388 0.000 0.874 247 T CA 0.951 62.694 62.100 -0.595 0.000 1.268 247 T CB -0.716 67.860 68.868 -0.486 0.000 1.866 247 T HN 0.014 nan 8.240 nan 0.000 0.395 248 T N -0.377 113.975 114.554 -0.336 0.000 2.857 248 T HA 0.419 4.770 4.350 0.001 0.000 0.266 248 T C 1.487 176.026 174.700 -0.268 0.000 1.048 248 T CA 1.020 62.959 62.100 -0.267 0.000 1.139 248 T CB -1.298 67.422 68.868 -0.246 0.000 0.874 248 T HN 1.702 nan 8.240 nan 0.000 0.455 249 G N 0.262 108.848 108.800 -0.356 0.000 2.757 249 G HA2 -0.142 3.818 3.960 0.001 0.000 0.638 249 G HA3 -0.142 3.818 3.960 0.001 0.000 0.638 249 G C -0.241 174.441 174.900 -0.364 0.000 1.344 249 G CA -0.156 44.773 45.100 -0.284 0.000 0.855 249 G HN 0.364 nan 8.290 nan 0.000 0.537 250 Y N 0.471 120.719 120.300 -0.087 0.000 2.467 250 Y HA 0.267 4.818 4.550 0.001 0.000 0.250 250 Y C 2.733 178.614 175.900 -0.030 0.000 1.155 250 Y CA 0.933 58.998 58.100 -0.058 0.000 1.249 250 Y CB 0.659 39.087 38.460 -0.054 0.000 1.146 250 Y HN 0.738 nan 8.280 nan 0.000 0.524 251 S N -1.223 114.526 115.700 0.082 0.000 2.474 251 S HA -0.123 4.347 4.470 0.001 0.000 0.235 251 S C 0.613 175.234 174.600 0.035 0.000 0.997 251 S CA 0.563 58.798 58.200 0.058 0.000 0.949 251 S CB -0.245 62.973 63.200 0.030 0.000 0.766 251 S HN 0.299 nan 8.310 nan 0.000 0.517 252 D N 1.709 122.112 120.400 0.006 0.000 2.352 252 D HA 0.218 4.859 4.640 0.001 0.000 0.245 252 D C 1.059 177.370 176.300 0.019 0.000 1.224 252 D CA -0.311 53.686 54.000 -0.005 0.000 0.879 252 D CB 0.550 41.325 40.800 -0.041 0.000 1.057 252 D HN 0.145 nan 8.370 nan 0.000 0.491 253 R N 2.855 123.377 120.500 0.036 0.000 2.185 253 R HA -0.215 4.126 4.340 0.001 0.000 0.247 253 R C 1.780 178.105 176.300 0.041 0.000 1.159 253 R CA 1.561 57.694 56.100 0.054 0.000 0.988 253 R CB -0.113 30.221 30.300 0.057 0.000 0.871 253 R HN 0.507 nan 8.270 nan 0.000 0.458 254 A N 0.313 123.144 122.820 0.019 0.000 1.929 254 A HA -0.059 4.261 4.320 0.001 0.000 0.216 254 A C 2.295 179.882 177.584 0.006 0.000 1.176 254 A CA 1.014 53.057 52.037 0.011 0.000 0.628 254 A CB -0.163 18.835 19.000 -0.003 0.000 0.816 254 A HN 0.108 nan 8.150 nan 0.000 0.444 255 V N -0.307 119.601 119.914 -0.010 0.000 2.323 255 V HA -0.188 3.932 4.120 0.001 0.000 0.244 255 V C 2.448 178.564 176.094 0.036 0.000 1.041 255 V CA 1.759 64.040 62.300 -0.032 0.000 1.025 255 V CB -0.777 30.978 31.823 -0.113 0.000 0.656 255 V HN 0.566 nan 8.190 nan 0.000 0.451 256 L N 0.534 121.805 121.223 0.081 0.000 2.013 256 L HA -0.225 4.115 4.340 0.001 0.000 0.212 256 L C 2.459 179.377 176.870 0.081 0.000 1.073 256 L CA 2.460 57.381 54.840 0.135 0.000 0.753 256 L CB -0.700 41.423 42.059 0.107 0.000 0.890 256 L HN 0.482 nan 8.230 nan 0.000 0.432 257 E N -0.750 119.485 120.200 0.057 0.000 2.077 257 E HA -0.286 4.065 4.350 0.001 0.000 0.193 257 E C 2.441 179.076 176.600 0.058 0.000 0.989 257 E CA 1.057 57.484 56.400 0.046 0.000 0.800 257 E CB -0.211 29.514 29.700 0.043 0.000 0.746 257 E HN 0.474 nan 8.360 nan 0.000 0.452 258 R N 0.305 120.840 120.500 0.058 0.000 2.081 258 R HA -0.163 4.177 4.340 0.001 0.000 0.235 258 R C 2.010 178.386 176.300 0.127 0.000 1.131 258 R CA 1.588 57.728 56.100 0.067 0.000 0.960 258 R CB -0.016 30.299 30.300 0.025 0.000 0.856 258 R HN 0.149 nan 8.270 nan 0.000 0.436 259 E N 0.164 120.457 120.200 0.156 0.000 2.047 259 E HA -0.116 4.234 4.350 0.001 0.000 0.191 259 E C 2.119 178.898 176.600 0.298 0.000 0.987 259 E CA 1.089 57.660 56.400 0.286 0.000 0.799 259 E CB -0.286 29.649 29.700 0.393 0.000 0.752 259 E HN 0.182 nan 8.360 nan 0.000 0.449 260 V N 1.482 121.486 119.914 0.150 0.000 2.332 260 V HA -0.265 3.856 4.120 0.001 0.000 0.248 260 V C 2.539 178.665 176.094 0.053 0.000 1.055 260 V CA 1.879 64.213 62.300 0.057 0.000 1.038 260 V CB -0.451 31.347 31.823 -0.042 0.000 0.651 260 V HN 0.195 nan 8.190 nan 0.000 0.450 261 Q N -0.637 119.208 119.800 0.075 0.000 2.079 261 Q HA -0.218 4.123 4.340 0.001 0.000 0.200 261 Q C 2.036 178.089 176.000 0.088 0.000 0.974 261 Q CA 1.978 57.812 55.803 0.052 0.000 0.840 261 Q CB -0.652 28.119 28.738 0.056 0.000 0.898 261 Q HN 0.733 nan 8.270 nan 0.000 0.430 262 Y N 0.218 120.543 120.300 0.042 0.000 2.165 262 Y HA -0.221 4.330 4.550 0.001 0.000 0.286 262 Y C 2.016 177.967 175.900 0.085 0.000 1.155 262 Y CA 2.296 60.429 58.100 0.054 0.000 1.164 262 Y CB -0.486 38.015 38.460 0.070 0.000 0.978 262 Y HN 0.143 nan 8.280 nan 0.000 0.513 263 T N 1.287 115.961 114.554 0.201 0.000 2.737 263 T HA -0.179 4.171 4.350 0.001 0.000 0.265 263 T C 2.032 176.632 174.700 -0.166 0.000 1.038 263 T CA 1.756 63.919 62.100 0.105 0.000 1.144 263 T CB -0.616 68.382 68.868 0.217 0.000 0.866 263 T HN 0.319 nan 8.240 nan 0.000 0.434 264 L N 0.891 122.006 121.223 -0.181 0.000 2.079 264 L HA -0.123 4.217 4.340 0.001 0.000 0.210 264 L C 2.861 179.600 176.870 -0.219 0.000 1.081 264 L CA 1.076 55.760 54.840 -0.260 0.000 0.752 264 L CB -0.525 41.411 42.059 -0.205 0.000 0.896 264 L HN 0.166 nan 8.230 nan 0.000 0.433 265 E N -0.405 119.688 120.200 -0.178 0.000 2.072 265 E HA -0.171 4.180 4.350 0.001 0.000 0.191 265 E C 2.254 178.748 176.600 -0.178 0.000 0.985 265 E CA 1.097 57.398 56.400 -0.164 0.000 0.801 265 E CB -0.172 29.434 29.700 -0.156 0.000 0.750 265 E HN 0.388 nan 8.360 nan 0.000 0.452 266 M N 0.042 119.503 119.600 -0.233 0.000 2.175 266 M HA -0.024 4.457 4.480 0.001 0.000 0.264 266 M C 2.429 178.663 176.300 -0.110 0.000 1.063 266 M CA 0.899 56.109 55.300 -0.151 0.000 1.119 266 M CB -0.754 31.816 32.600 -0.050 0.000 1.377 266 M HN 0.073 nan 8.290 nan 0.000 0.415 267 I N 0.652 121.093 120.570 -0.214 0.000 2.252 267 I HA -0.275 3.895 4.170 0.001 0.000 0.245 267 I C 2.899 178.991 176.117 -0.041 0.000 1.102 267 I CA 1.699 62.856 61.300 -0.238 0.000 1.385 267 I CB -0.687 36.971 38.000 -0.571 0.000 1.064 267 I HN 0.330 nan 8.210 nan 0.000 0.414 268 K N 0.693 121.050 120.400 -0.071 0.000 2.147 268 K HA -0.151 4.169 4.320 0.001 0.000 0.205 268 K C 1.834 178.527 176.600 0.155 0.000 1.049 268 K CA 1.362 57.667 56.287 0.031 0.000 0.936 268 K CB -1.012 31.425 32.500 -0.105 0.000 0.722 268 K HN 0.153 nan 8.250 nan 0.000 0.446 269 L N -0.454 120.804 121.223 0.058 0.000 2.109 269 L HA 0.075 4.416 4.340 0.001 0.000 0.207 269 L C 0.523 177.443 176.870 0.083 0.000 1.086 269 L CA 1.077 55.953 54.840 0.060 0.000 0.760 269 L CB 0.477 42.547 42.059 0.018 0.000 0.910 269 L HN 0.167 nan 8.230 nan 0.000 0.437 270 V N 0.702 120.673 119.914 0.094 0.000 2.558 270 V HA 0.204 4.324 4.120 0.001 0.000 0.261 270 V C -1.595 174.604 176.094 0.175 0.000 0.958 270 V CA -0.779 61.596 62.300 0.124 0.000 0.852 270 V CB 1.389 33.278 31.823 0.109 0.000 1.067 270 V HN 0.030 nan 8.190 nan 0.000 0.468 271 P HA -0.167 nan 4.420 nan 0.000 0.218 271 P C 0.544 178.137 177.300 0.488 0.000 1.148 271 P CA 1.170 64.491 63.100 0.369 0.000 0.822 271 P CB 0.297 32.208 31.700 0.352 0.000 0.784 272 H N 0.351 119.601 119.070 0.301 0.000 2.726 272 H HA 0.380 4.937 4.556 0.001 0.000 0.244 272 H C -0.579 174.963 175.328 0.357 0.000 1.669 272 H CA -0.468 55.803 56.048 0.372 0.000 1.293 272 H CB -1.115 28.776 29.762 0.217 0.000 1.640 272 H HN -0.111 nan 8.280 nan 0.000 0.553 273 N N 2.454 121.272 118.700 0.196 0.000 2.607 273 N HA 0.013 4.754 4.740 0.001 0.000 0.271 273 N C 0.591 175.909 175.510 -0.320 0.000 1.142 273 N CA -0.406 52.619 53.050 -0.041 0.000 0.810 273 N CB 0.883 39.362 38.487 -0.012 0.000 1.306 273 N HN 0.634 nan 8.380 nan 0.000 0.536 274 E N 1.343 121.106 120.200 -0.730 0.000 2.130 274 E HA -0.175 4.175 4.350 0.001 0.000 0.196 274 E C 0.724 177.050 176.600 -0.457 0.000 0.998 274 E CA 1.447 57.290 56.400 -0.929 0.000 0.806 274 E CB 0.307 29.568 29.700 -0.731 0.000 0.738 274 E HN 0.613 nan 8.360 nan 0.000 0.459 275 S N 0.275 115.731 115.700 -0.408 0.000 2.359 275 S HA -0.215 4.256 4.470 0.001 0.000 0.224 275 S C 2.024 176.083 174.600 -0.902 0.000 1.035 275 S CA 1.149 59.046 58.200 -0.505 0.000 1.018 275 S CB -0.312 62.631 63.200 -0.428 0.000 0.876 275 S HN 0.489 nan 8.310 nan 0.000 0.448 276 A N 0.547 122.698 122.820 -1.115 0.000 1.877 276 A HA -0.122 4.199 4.320 0.001 0.000 0.216 276 A C 1.872 179.040 177.584 -0.693 0.000 1.186 276 A CA 1.402 52.630 52.037 -1.349 0.000 0.620 276 A CB -1.119 17.318 19.000 -0.938 0.000 0.822 276 A HN 0.669 nan 8.150 nan 0.000 0.443 277 W N 0.331 121.390 121.300 -0.403 0.000 2.363 277 W HA -0.120 4.541 4.660 0.001 0.000 0.296 277 W C 2.099 178.560 176.519 -0.098 0.000 1.212 277 W CA 1.124 58.366 57.345 -0.172 0.000 1.260 277 W CB -0.293 29.094 29.460 -0.122 0.000 1.131 277 W HN 0.319 nan 8.180 nan 0.000 0.530 278 N N -0.888 117.815 118.700 0.005 0.000 2.244 278 N HA -0.220 4.520 4.740 0.001 0.000 0.183 278 N C 1.365 176.874 175.510 -0.002 0.000 1.016 278 N CA 1.330 54.375 53.050 -0.008 0.000 0.866 278 N CB -0.995 37.450 38.487 -0.070 0.000 0.980 278 N HN 0.220 nan 8.380 nan 0.000 0.430 279 Y N 1.157 121.356 120.300 -0.167 0.000 2.163 279 Y HA -0.092 4.459 4.550 0.001 0.000 0.288 279 Y C 2.192 178.078 175.900 -0.023 0.000 1.136 279 Y CA 0.932 58.993 58.100 -0.065 0.000 1.147 279 Y CB -0.600 37.853 38.460 -0.013 0.000 0.987 279 Y HN -0.017 nan 8.280 nan 0.000 0.509 280 L N 1.229 122.437 121.223 -0.026 0.000 2.012 280 L HA -0.222 4.119 4.340 0.001 0.000 0.210 280 L C 2.416 179.330 176.870 0.073 0.000 1.073 280 L CA 2.384 57.208 54.840 -0.026 0.000 0.748 280 L CB -0.987 41.048 42.059 -0.039 0.000 0.891 280 L HN 0.278 nan 8.230 nan 0.000 0.431 281 K N -1.142 119.385 120.400 0.210 0.000 2.097 281 K HA -0.082 4.239 4.320 0.001 0.000 0.205 281 K C 1.986 178.518 176.600 -0.114 0.000 1.050 281 K CA 1.103 57.410 56.287 0.033 0.000 0.938 281 K CB -0.516 31.914 32.500 -0.117 0.000 0.718 281 K HN 0.500 nan 8.250 nan 0.000 0.442 282 G N 2.000 110.710 108.800 -0.149 0.000 2.418 282 G HA2 -0.227 3.734 3.960 0.001 0.000 0.217 282 G HA3 -0.227 3.734 3.960 0.001 0.000 0.217 282 G C 1.436 176.162 174.900 -0.289 0.000 1.158 282 G CA 1.107 46.077 45.100 -0.216 0.000 0.771 282 G HN 0.530 nan 8.290 nan 0.000 0.545 283 I N -2.375 117.941 120.570 -0.424 0.000 3.564 283 I HA 0.326 4.497 4.170 0.001 0.000 0.294 283 I C 1.747 177.668 176.117 -0.326 0.000 1.289 283 I CA 0.562 61.539 61.300 -0.537 0.000 1.325 283 I CB 0.017 37.498 38.000 -0.864 0.000 1.039 283 I HN 0.094 nan 8.210 nan 0.000 0.474 284 L N 0.589 121.684 121.223 -0.213 0.000 2.685 284 L HA 0.093 4.434 4.340 0.001 0.000 0.235 284 L C 2.623 179.468 176.870 -0.041 0.000 1.070 284 L CA 0.320 55.078 54.840 -0.137 0.000 0.888 284 L CB -0.306 41.660 42.059 -0.155 0.000 1.203 284 L HN 0.268 nan 8.230 nan 0.000 0.499 285 Q N 0.616 120.368 119.800 -0.080 0.000 2.152 285 Q HA -0.267 4.074 4.340 0.001 0.000 0.206 285 Q C 0.828 176.816 176.000 -0.020 0.000 0.985 285 Q CA 2.220 57.985 55.803 -0.064 0.000 0.863 285 Q CB -0.197 28.480 28.738 -0.100 0.000 0.904 285 Q HN 0.369 nan 8.270 nan 0.000 0.422 286 D N 0.212 120.600 120.400 -0.019 0.000 2.323 286 D HA -0.030 4.611 4.640 0.001 0.000 0.209 286 D C 1.819 178.140 176.300 0.035 0.000 0.973 286 D CA 0.499 54.502 54.000 0.004 0.000 0.874 286 D CB 0.087 40.886 40.800 -0.002 0.000 0.930 286 D HN 0.367 nan 8.370 nan 0.000 0.521 287 R N 0.238 120.778 120.500 0.068 0.000 2.161 287 R HA 0.215 4.556 4.340 0.001 0.000 0.213 287 R C 0.917 177.292 176.300 0.124 0.000 1.055 287 R CA 0.721 56.894 56.100 0.122 0.000 0.996 287 R CB 0.054 30.493 30.300 0.232 0.000 0.901 287 R HN 0.055 nan 8.270 nan 0.000 0.456 288 G N 1.482 110.361 108.800 0.131 0.000 3.199 288 G HA2 -0.119 3.841 3.960 0.001 0.000 0.680 288 G HA3 -0.119 3.841 3.960 0.001 0.000 0.680 288 G C 0.307 175.317 174.900 0.182 0.000 1.197 288 G CA -0.643 44.515 45.100 0.097 0.000 1.143 288 G HN 0.101 nan 8.290 nan 0.000 0.492 289 L N 1.438 122.746 121.223 0.143 0.000 2.129 289 L HA -0.157 4.184 4.340 0.001 0.000 0.212 289 L C 3.026 180.019 176.870 0.205 0.000 1.087 289 L CA 2.190 57.152 54.840 0.203 0.000 0.757 289 L CB -0.418 41.672 42.059 0.052 0.000 0.896 289 L HN 0.856 nan 8.230 nan 0.000 0.434 290 S N -0.631 115.124 115.700 0.091 0.000 2.555 290 S HA -0.094 4.377 4.470 0.001 0.000 0.230 290 S C 1.795 176.386 174.600 -0.015 0.000 0.978 290 S CA 0.292 58.521 58.200 0.048 0.000 0.934 290 S CB -0.265 62.950 63.200 0.025 0.000 0.766 290 S HN 0.407 nan 8.310 nan 0.000 0.533 291 R N -0.151 120.284 120.500 -0.108 0.000 2.313 291 R HA 0.178 4.518 4.340 0.001 0.000 0.199 291 R C -0.656 175.261 176.300 -0.638 0.000 0.958 291 R CA 0.288 56.163 56.100 -0.375 0.000 1.047 291 R CB -0.005 29.999 30.300 -0.493 0.000 0.955 291 R HN 0.516 nan 8.270 nan 0.000 0.481 292 Y N 0.295 120.613 120.300 0.031 0.000 2.837 292 Y HA 0.238 4.788 4.550 0.001 0.000 0.356 292 Y C -1.561 174.355 175.900 0.028 0.000 1.035 292 Y CA -2.686 55.433 58.100 0.031 0.000 1.165 292 Y CB 0.940 39.425 38.460 0.042 0.000 1.147 292 Y HN -0.035 nan 8.280 nan 0.000 0.628 293 P HA -0.206 nan 4.420 nan 0.000 0.216 293 P C 0.642 177.983 177.300 0.070 0.000 1.150 293 P CA 1.577 64.714 63.100 0.062 0.000 0.843 293 P CB 0.610 32.327 31.700 0.029 0.000 0.787 294 N N -0.458 118.290 118.700 0.080 0.000 2.331 294 N HA -0.068 4.672 4.740 0.001 0.000 0.180 294 N C 1.771 177.310 175.510 0.048 0.000 1.019 294 N CA 0.393 53.477 53.050 0.057 0.000 0.881 294 N CB -1.017 37.503 38.487 0.054 0.000 0.972 294 N HN 0.125 nan 8.380 nan 0.000 0.435 295 L N 0.671 121.941 121.223 0.077 0.000 2.056 295 L HA -0.004 4.336 4.340 0.001 0.000 0.207 295 L C 1.954 178.832 176.870 0.013 0.000 1.078 295 L CA 1.103 55.962 54.840 0.031 0.000 0.749 295 L CB -0.821 41.279 42.059 0.069 0.000 0.901 295 L HN 0.072 nan 8.230 nan 0.000 0.433 296 L N 0.133 121.385 121.223 0.048 0.000 1.989 296 L HA -0.234 4.106 4.340 0.001 0.000 0.211 296 L C 2.218 179.096 176.870 0.013 0.000 1.071 296 L CA 1.942 56.795 54.840 0.021 0.000 0.749 296 L CB -1.226 40.851 42.059 0.030 0.000 0.890 296 L HN 0.398 nan 8.230 nan 0.000 0.431 297 N N -0.589 118.126 118.700 0.025 0.000 2.188 297 N HA -0.206 4.534 4.740 0.001 0.000 0.184 297 N C 1.870 177.384 175.510 0.006 0.000 1.018 297 N CA 1.321 54.384 53.050 0.022 0.000 0.858 297 N CB -0.184 38.318 38.487 0.026 0.000 0.989 297 N HN 0.571 nan 8.380 nan 0.000 0.426 298 Q N 0.611 120.407 119.800 -0.006 0.000 2.124 298 Q HA 0.027 4.368 4.340 0.001 0.000 0.202 298 Q C 2.089 178.069 176.000 -0.033 0.000 0.977 298 Q CA 0.861 56.648 55.803 -0.027 0.000 0.850 298 Q CB 0.088 28.800 28.738 -0.044 0.000 0.901 298 Q HN 0.327 nan 8.270 nan 0.000 0.429 299 L N -0.238 120.965 121.223 -0.033 0.000 2.072 299 L HA -0.143 4.197 4.340 0.001 0.000 0.205 299 L C 2.181 179.057 176.870 0.010 0.000 1.079 299 L CA 0.660 55.492 54.840 -0.014 0.000 0.752 299 L CB -0.327 41.709 42.059 -0.039 0.000 0.906 299 L HN 0.291 nan 8.230 nan 0.000 0.436 300 L N -0.223 121.006 121.223 0.009 0.000 2.261 300 L HA -0.228 4.113 4.340 0.001 0.000 0.216 300 L C 1.690 178.575 176.870 0.025 0.000 1.114 300 L CA 0.897 55.751 54.840 0.024 0.000 0.777 300 L CB -0.468 41.613 42.059 0.038 0.000 0.910 300 L HN 0.271 nan 8.230 nan 0.000 0.440 301 D N -0.576 119.834 120.400 0.016 0.000 2.323 301 D HA -0.020 4.620 4.640 0.001 0.000 0.209 301 D C 2.195 178.510 176.300 0.026 0.000 0.973 301 D CA 0.720 54.729 54.000 0.016 0.000 0.874 301 D CB 0.201 41.003 40.800 0.003 0.000 0.930 301 D HN 0.258 nan 8.370 nan 0.000 0.521 302 L N -0.005 121.234 121.223 0.027 0.000 2.375 302 L HA 0.040 4.380 4.340 0.001 0.000 0.215 302 L C 2.299 179.238 176.870 0.115 0.000 1.108 302 L CA 0.292 55.168 54.840 0.059 0.000 0.830 302 L CB -0.123 41.960 42.059 0.040 0.000 0.959 302 L HN -0.027 nan 8.230 nan 0.000 0.457 303 Q N 0.719 120.561 119.800 0.071 0.000 2.133 303 Q HA -0.223 4.118 4.340 0.001 0.000 0.208 303 Q C -0.471 175.560 176.000 0.051 0.000 0.991 303 Q CA 2.055 57.888 55.803 0.050 0.000 0.867 303 Q CB -0.607 28.144 28.738 0.023 0.000 0.911 303 Q HN 0.323 nan 8.270 nan 0.000 0.417 304 P HA -0.179 nan 4.420 nan 0.000 0.213 304 P C 1.264 178.594 177.300 0.049 0.000 1.170 304 P CA 2.290 65.417 63.100 0.045 0.000 0.902 304 P CB -0.045 31.683 31.700 0.046 0.000 0.789 305 S N -2.173 113.582 115.700 0.092 0.000 2.431 305 S HA -0.029 4.441 4.470 0.001 0.000 0.210 305 S C 1.370 175.990 174.600 0.032 0.000 1.013 305 S CA 0.185 58.414 58.200 0.048 0.000 0.920 305 S CB -1.603 61.623 63.200 0.042 0.000 0.882 305 S HN 0.120 nan 8.310 nan 0.000 0.567 306 H N 2.291 121.390 119.070 0.049 0.000 3.068 306 H HA 0.510 5.067 4.556 0.001 0.000 0.297 306 H C 0.552 175.940 175.328 0.099 0.000 1.135 306 H CA 0.191 56.289 56.048 0.083 0.000 1.207 306 H CB -0.883 28.939 29.762 0.100 0.000 1.307 306 H HN 0.333 nan 8.280 nan 0.000 0.624 307 S N 0.916 116.694 115.700 0.130 0.000 2.600 307 S HA 0.456 4.927 4.470 0.001 0.000 0.265 307 S C 0.300 174.925 174.600 0.041 0.000 1.325 307 S CA 0.056 58.293 58.200 0.061 0.000 1.002 307 S CB 0.385 63.589 63.200 0.007 0.000 0.921 307 S HN 0.616 nan 8.310 nan 0.000 0.554 308 S N 1.785 117.452 115.700 -0.055 0.000 2.633 308 S HA 0.417 4.888 4.470 0.001 0.000 0.271 308 S C -2.740 171.680 174.600 -0.301 0.000 1.112 308 S CA -0.862 57.272 58.200 -0.110 0.000 0.828 308 S CB 1.123 64.318 63.200 -0.010 0.000 1.086 308 S HN 0.457 nan 8.310 nan 0.000 0.461 309 P HA -0.056 nan 4.420 nan 0.000 0.220 309 P C 1.015 178.019 177.300 -0.494 0.000 1.148 309 P CA 1.197 64.030 63.100 -0.446 0.000 0.803 309 P CB -0.304 31.152 31.700 -0.407 0.000 0.782 310 Y N -0.201 119.841 120.300 -0.428 0.000 2.242 310 Y HA -0.092 4.459 4.550 0.001 0.000 0.291 310 Y C 2.807 178.098 175.900 -1.016 0.000 1.137 310 Y CA 0.211 57.902 58.100 -0.681 0.000 1.181 310 Y CB -0.997 36.875 38.460 -0.980 0.000 0.989 310 Y HN -0.142 nan 8.280 nan 0.000 0.527 311 L N -0.146 120.440 121.223 -1.061 0.000 2.056 311 L HA -0.209 4.132 4.340 0.001 0.000 0.207 311 L C 2.067 178.709 176.870 -0.381 0.000 1.078 311 L CA 1.107 55.381 54.840 -0.943 0.000 0.749 311 L CB -0.296 41.469 42.059 -0.490 0.000 0.901 311 L HN 0.200 nan 8.230 nan 0.000 0.433 312 I N 0.604 120.984 120.570 -0.318 0.000 2.226 312 I HA -0.252 3.919 4.170 0.001 0.000 0.245 312 I C 2.869 178.849 176.117 -0.228 0.000 1.100 312 I CA 1.548 62.704 61.300 -0.241 0.000 1.374 312 I CB -1.907 35.917 38.000 -0.293 0.000 1.057 312 I HN 0.324 nan 8.210 nan 0.000 0.413 313 A N 0.236 122.906 122.820 -0.251 0.000 1.972 313 A HA -0.229 4.092 4.320 0.001 0.000 0.219 313 A C 2.341 179.921 177.584 -0.006 0.000 1.169 313 A CA 1.149 53.106 52.037 -0.133 0.000 0.635 313 A CB -1.024 18.013 19.000 0.062 0.000 0.810 313 A HN 0.377 nan 8.150 nan 0.000 0.446 314 F N 0.322 120.183 119.950 -0.148 0.000 2.146 314 F HA -0.124 4.404 4.527 0.001 0.000 0.298 314 F C 1.977 177.712 175.800 -0.108 0.000 1.096 314 F CA 1.495 59.456 58.000 -0.065 0.000 1.275 314 F CB -0.074 38.922 39.000 -0.007 0.000 1.008 314 F HN 0.139 nan 8.300 nan 0.000 0.480 315 L N -0.742 120.542 121.223 0.102 0.000 2.046 315 L HA -0.246 4.095 4.340 0.001 0.000 0.208 315 L C 2.318 179.047 176.870 -0.234 0.000 1.077 315 L CA 0.967 55.727 54.840 -0.134 0.000 0.747 315 L CB -0.883 41.093 42.059 -0.138 0.000 0.896 315 L HN -0.006 nan 8.230 nan 0.000 0.432 316 V N -0.231 119.649 119.914 -0.056 0.000 2.332 316 V HA -0.304 3.817 4.120 0.001 0.000 0.248 316 V C 2.070 178.178 176.094 0.024 0.000 1.055 316 V CA 1.917 64.247 62.300 0.049 0.000 1.038 316 V CB -0.546 31.298 31.823 0.035 0.000 0.651 316 V HN 0.450 nan 8.190 nan 0.000 0.450 317 D N -0.258 120.117 120.400 -0.042 0.000 2.178 317 D HA -0.061 4.580 4.640 0.001 0.000 0.202 317 D C 2.089 178.329 176.300 -0.100 0.000 0.974 317 D CA 1.069 55.020 54.000 -0.082 0.000 0.841 317 D CB -0.068 40.617 40.800 -0.192 0.000 0.953 317 D HN 0.396 nan 8.370 nan 0.000 0.478 318 I N 0.040 120.529 120.570 -0.135 0.000 2.163 318 I HA -0.293 3.878 4.170 0.001 0.000 0.240 318 I C 2.190 178.266 176.117 -0.068 0.000 1.081 318 I CA 1.050 62.286 61.300 -0.107 0.000 1.353 318 I CB -0.325 37.591 38.000 -0.141 0.000 1.054 318 I HN 0.042 nan 8.210 nan 0.000 0.407 319 Y N 0.644 120.949 120.300 0.008 0.000 2.165 319 Y HA -0.315 4.235 4.550 0.001 0.000 0.286 319 Y C 2.717 178.577 175.900 -0.066 0.000 1.155 319 Y CA 1.353 59.436 58.100 -0.028 0.000 1.164 319 Y CB -0.253 38.187 38.460 -0.034 0.000 0.978 319 Y HN 0.238 nan 8.280 nan 0.000 0.513 320 E N 0.528 120.784 120.200 0.093 0.000 2.077 320 E HA -0.272 4.078 4.350 0.001 0.000 0.193 320 E C 1.619 178.214 176.600 -0.009 0.000 0.989 320 E CA 1.494 57.901 56.400 0.011 0.000 0.800 320 E CB -0.126 29.593 29.700 0.033 0.000 0.746 320 E HN 0.376 nan 8.360 nan 0.000 0.452 321 D N -0.316 120.087 120.400 0.005 0.000 2.178 321 D HA -0.151 4.490 4.640 0.001 0.000 0.201 321 D C 1.990 178.294 176.300 0.007 0.000 0.980 321 D CA 1.162 55.166 54.000 0.006 0.000 0.842 321 D CB 0.045 40.849 40.800 0.006 0.000 0.948 321 D HN 0.228 nan 8.370 nan 0.000 0.472 322 M N -0.528 119.083 119.600 0.019 0.000 2.086 322 M HA -0.114 4.366 4.480 0.001 0.000 0.261 322 M C 2.259 178.542 176.300 -0.029 0.000 1.067 322 M CA 1.032 56.343 55.300 0.018 0.000 1.116 322 M CB -0.280 32.362 32.600 0.071 0.000 1.348 322 M HN 0.090 nan 8.290 nan 0.000 0.407 323 L N -0.377 120.784 121.223 -0.103 0.000 2.127 323 L HA -0.206 4.134 4.340 0.001 0.000 0.211 323 L C 2.274 179.077 176.870 -0.112 0.000 1.089 323 L CA 1.021 55.711 54.840 -0.250 0.000 0.757 323 L CB -0.607 41.024 42.059 -0.713 0.000 0.899 323 L HN 0.272 nan 8.230 nan 0.000 0.434 324 E N 0.321 120.505 120.200 -0.026 0.000 2.150 324 E HA -0.098 4.253 4.350 0.001 0.000 0.193 324 E C 0.832 177.459 176.600 0.044 0.000 0.985 324 E CA 0.705 57.144 56.400 0.066 0.000 0.814 324 E CB 0.136 29.868 29.700 0.054 0.000 0.752 324 E HN 0.355 nan 8.360 nan 0.000 0.466 325 N N 0.833 119.543 118.700 0.018 0.000 2.714 325 N HA 0.041 4.781 4.740 0.001 0.000 0.298 325 N C -0.643 174.872 175.510 0.010 0.000 1.298 325 N CA 0.708 53.766 53.050 0.013 0.000 1.007 325 N CB 0.492 38.982 38.487 0.005 0.000 1.318 325 N HN 0.187 nan 8.380 nan 0.000 0.516 326 Q N -0.477 119.334 119.800 0.018 0.000 2.417 326 Q HA -0.211 4.130 4.340 0.001 0.000 0.368 326 Q C 0.855 176.857 176.000 0.004 0.000 1.359 326 Q CA 1.056 56.868 55.803 0.015 0.000 1.122 326 Q CB -2.938 25.810 28.738 0.017 0.000 1.295 326 Q HN 0.725 nan 8.270 nan 0.000 0.337 327 C N -0.372 118.925 119.300 -0.004 0.000 2.560 327 C HA 0.786 5.247 4.460 0.001 0.000 0.334 327 C C 0.185 175.172 174.990 -0.005 0.000 1.404 327 C CA -0.725 58.291 59.018 -0.004 0.000 2.410 327 C CB 1.054 28.793 27.740 -0.001 0.000 2.268 327 C HN 0.738 nan 8.230 nan 0.000 0.673 328 D N 1.465 121.863 120.400 -0.004 0.000 2.255 328 D HA 0.284 4.925 4.640 0.001 0.000 0.249 328 D C 0.013 176.305 176.300 -0.013 0.000 1.078 328 D CA 0.488 54.484 54.000 -0.006 0.000 0.896 328 D CB 0.352 41.150 40.800 -0.003 0.000 1.194 328 D HN 0.672 nan 8.370 nan 0.000 0.429 329 N N 1.567 120.257 118.700 -0.017 0.000 2.816 329 N HA -0.196 4.545 4.740 0.001 0.000 0.247 329 N C 1.025 176.512 175.510 -0.039 0.000 1.100 329 N CA 0.445 53.479 53.050 -0.026 0.000 0.687 329 N CB -0.808 37.661 38.487 -0.030 0.000 1.003 329 N HN 0.549 nan 8.380 nan 0.000 0.554 330 K N 1.081 121.463 120.400 -0.031 0.000 2.052 330 K HA -0.243 4.078 4.320 0.001 0.000 0.215 330 K C 1.636 178.205 176.600 -0.051 0.000 1.053 330 K CA 2.191 58.455 56.287 -0.039 0.000 0.934 330 K CB -0.056 32.436 32.500 -0.013 0.000 0.717 330 K HN 0.205 nan 8.250 nan 0.000 0.450 331 E N 0.437 120.615 120.200 -0.036 0.000 2.204 331 E HA -0.166 4.184 4.350 0.001 0.000 0.194 331 E C 1.385 177.946 176.600 -0.066 0.000 0.989 331 E CA 1.561 57.937 56.400 -0.040 0.000 0.824 331 E CB -0.141 29.544 29.700 -0.026 0.000 0.756 331 E HN 0.417 nan 8.360 nan 0.000 0.477 332 D N -0.992 119.363 120.400 -0.074 0.000 2.183 332 D HA -0.088 4.553 4.640 0.001 0.000 0.203 332 D C 1.599 177.801 176.300 -0.163 0.000 0.969 332 D CA 0.670 54.612 54.000 -0.097 0.000 0.842 332 D CB 0.099 40.853 40.800 -0.077 0.000 0.957 332 D HN 0.116 nan 8.370 nan 0.000 0.484 333 I N 0.541 121.008 120.570 -0.171 0.000 2.233 333 I HA -0.136 4.034 4.170 0.001 0.000 0.243 333 I C 2.314 178.255 176.117 -0.293 0.000 1.093 333 I CA 0.559 61.695 61.300 -0.274 0.000 1.380 333 I CB -1.098 36.809 38.000 -0.155 0.000 1.067 333 I HN 0.205 nan 8.210 nan 0.000 0.413 334 L N 1.723 122.840 121.223 -0.176 0.000 2.043 334 L HA -0.223 4.117 4.340 0.001 0.000 0.212 334 L C 2.110 178.903 176.870 -0.129 0.000 1.075 334 L CA 1.947 56.710 54.840 -0.129 0.000 0.752 334 L CB -0.956 41.063 42.059 -0.066 0.000 0.891 334 L HN 0.229 nan 8.230 nan 0.000 0.432 335 N N -0.088 118.532 118.700 -0.133 0.000 2.244 335 N HA -0.173 4.567 4.740 0.001 0.000 0.183 335 N C 1.788 177.203 175.510 -0.158 0.000 1.016 335 N CA 1.330 54.310 53.050 -0.116 0.000 0.866 335 N CB -0.178 38.252 38.487 -0.095 0.000 0.980 335 N HN 0.477 nan 8.380 nan 0.000 0.430 336 K N 0.772 121.006 120.400 -0.276 0.000 2.097 336 K HA 0.028 4.349 4.320 0.001 0.000 0.205 336 K C 2.077 178.523 176.600 -0.257 0.000 1.050 336 K CA 1.124 57.195 56.287 -0.361 0.000 0.938 336 K CB -0.052 31.988 32.500 -0.767 0.000 0.718 336 K HN 0.110 nan 8.250 nan 0.000 0.442 337 A N 1.373 124.050 122.820 -0.239 0.000 1.855 337 A HA -0.125 4.195 4.320 0.001 0.000 0.215 337 A C 2.106 179.683 177.584 -0.012 0.000 1.191 337 A CA 1.192 53.228 52.037 -0.001 0.000 0.613 337 A CB -0.708 18.308 19.000 0.028 0.000 0.829 337 A HN 0.149 nan 8.150 nan 0.000 0.442 338 L N -0.667 120.531 121.223 -0.041 0.000 2.079 338 L HA -0.240 4.100 4.340 0.001 0.000 0.210 338 L C 2.682 179.532 176.870 -0.033 0.000 1.081 338 L CA 1.909 56.732 54.840 -0.028 0.000 0.752 338 L CB -0.565 41.475 42.059 -0.032 0.000 0.896 338 L HN 0.606 nan 8.230 nan 0.000 0.433 339 E N 0.589 120.760 120.200 -0.049 0.000 2.077 339 E HA -0.225 4.125 4.350 0.001 0.000 0.193 339 E C 2.349 178.918 176.600 -0.051 0.000 0.989 339 E CA 1.072 57.444 56.400 -0.047 0.000 0.800 339 E CB 0.012 29.680 29.700 -0.053 0.000 0.746 339 E HN 0.486 nan 8.360 nan 0.000 0.452 340 L N 0.068 121.262 121.223 -0.048 0.000 2.109 340 L HA -0.181 4.159 4.340 0.001 0.000 0.207 340 L C 2.727 179.498 176.870 -0.164 0.000 1.086 340 L CA 0.587 55.374 54.840 -0.088 0.000 0.760 340 L CB -0.299 41.734 42.059 -0.044 0.000 0.910 340 L HN 0.363 nan 8.230 nan 0.000 0.437 341 C N -0.024 119.212 119.300 -0.106 0.000 2.432 341 C HA -0.196 4.264 4.460 0.001 0.000 0.277 341 C C 2.779 177.736 174.990 -0.055 0.000 1.249 341 C CA 1.220 60.190 59.018 -0.080 0.000 1.725 341 C CB -0.612 27.157 27.740 0.047 0.000 2.028 341 C HN 0.564 nan 8.230 nan 0.000 0.477 342 E N 0.656 120.837 120.200 -0.033 0.000 2.110 342 E HA -0.155 4.195 4.350 0.001 0.000 0.193 342 E C 1.901 178.474 176.600 -0.045 0.000 0.988 342 E CA 1.171 57.561 56.400 -0.017 0.000 0.804 342 E CB -0.161 29.531 29.700 -0.013 0.000 0.745 342 E HN 0.622 nan 8.360 nan 0.000 0.458 343 I N 0.460 120.980 120.570 -0.085 0.000 2.252 343 I HA -0.266 3.905 4.170 0.001 0.000 0.245 343 I C 2.315 178.348 176.117 -0.140 0.000 1.102 343 I CA 0.777 62.018 61.300 -0.098 0.000 1.385 343 I CB -0.215 37.721 38.000 -0.107 0.000 1.064 343 I HN 0.221 nan 8.210 nan 0.000 0.414 344 L N 0.621 121.693 121.223 -0.252 0.000 1.994 344 L HA -0.225 4.116 4.340 0.001 0.000 0.208 344 L C 2.865 179.659 176.870 -0.126 0.000 1.071 344 L CA 1.639 56.252 54.840 -0.378 0.000 0.745 344 L CB -0.685 40.758 42.059 -1.026 0.000 0.892 344 L HN 0.233 nan 8.230 nan 0.000 0.431 345 A N -0.471 122.348 122.820 -0.001 0.000 1.933 345 A HA -0.252 4.069 4.320 0.001 0.000 0.218 345 A C 2.392 180.023 177.584 0.079 0.000 1.175 345 A CA 2.026 54.153 52.037 0.150 0.000 0.628 345 A CB -0.398 18.708 19.000 0.176 0.000 0.814 345 A HN 0.351 nan 8.150 nan 0.000 0.444 346 K N -1.877 118.538 120.400 0.026 0.000 2.211 346 K HA -0.005 4.315 4.320 0.001 0.000 0.201 346 K C 1.340 177.940 176.600 0.000 0.000 1.052 346 K CA 1.158 57.453 56.287 0.014 0.000 0.973 346 K CB 0.120 32.621 32.500 0.001 0.000 0.766 346 K HN 0.427 nan 8.250 nan 0.000 0.466 347 E N -0.980 119.208 120.200 -0.020 0.000 2.879 347 E HA 0.045 4.396 4.350 0.001 0.000 0.206 347 E C 1.434 178.008 176.600 -0.043 0.000 0.969 347 E CA 0.080 56.462 56.400 -0.029 0.000 1.496 347 E CB 0.547 30.224 29.700 -0.038 0.000 1.454 347 E HN 0.007 nan 8.360 nan 0.000 0.750 348 K N 0.894 121.249 120.400 -0.075 0.000 2.305 348 K HA 0.025 4.346 4.320 0.001 0.000 0.199 348 K C 0.320 176.871 176.600 -0.082 0.000 1.047 348 K CA 0.764 56.991 56.287 -0.100 0.000 0.976 348 K CB 0.323 32.728 32.500 -0.157 0.000 0.765 348 K HN -0.029 nan 8.250 nan 0.000 0.474 349 D N 0.162 120.544 120.400 -0.030 0.000 3.100 349 D HA 0.009 4.650 4.640 0.001 0.000 0.350 349 D C 0.750 177.149 176.300 0.164 0.000 1.310 349 D CA 0.084 54.129 54.000 0.076 0.000 0.741 349 D CB 0.215 41.109 40.800 0.157 0.000 1.248 349 D HN 0.052 nan 8.370 nan 0.000 0.527 350 T N -1.675 112.935 114.554 0.094 0.000 2.778 350 T HA -0.207 4.144 4.350 0.001 0.000 0.269 350 T C 2.039 176.806 174.700 0.111 0.000 1.050 350 T CA 0.697 62.857 62.100 0.100 0.000 1.137 350 T CB -0.270 68.629 68.868 0.053 0.000 0.860 350 T HN 0.424 nan 8.240 nan 0.000 0.468 351 I N 0.181 120.809 120.570 0.098 0.000 2.567 351 I HA -0.012 4.159 4.170 0.001 0.000 0.257 351 I C 2.271 178.439 176.117 0.086 0.000 1.184 351 I CA 1.003 62.348 61.300 0.075 0.000 1.451 351 I CB -0.026 38.008 38.000 0.057 0.000 1.089 351 I HN 0.145 nan 8.210 nan 0.000 0.441 352 R N 0.228 120.819 120.500 0.151 0.000 2.552 352 R HA 0.035 4.375 4.340 0.001 0.000 0.314 352 R C 1.773 178.212 176.300 0.232 0.000 1.041 352 R CA -0.155 56.023 56.100 0.129 0.000 1.076 352 R CB 0.200 30.539 30.300 0.064 0.000 1.290 352 R HN 0.244 nan 8.270 nan 0.000 0.563 353 K N 1.371 121.908 120.400 0.229 0.000 2.032 353 K HA -0.247 4.073 4.320 0.001 0.000 0.218 353 K C 1.098 177.811 176.600 0.188 0.000 1.054 353 K CA 1.817 58.237 56.287 0.222 0.000 0.941 353 K CB 0.177 32.757 32.500 0.133 0.000 0.720 353 K HN 0.068 nan 8.250 nan 0.000 0.449 354 E N -0.295 119.981 120.200 0.126 0.000 2.110 354 E HA -0.205 4.145 4.350 0.001 0.000 0.193 354 E C 1.906 178.578 176.600 0.120 0.000 0.988 354 E CA 1.110 57.570 56.400 0.101 0.000 0.804 354 E CB -0.404 29.329 29.700 0.055 0.000 0.745 354 E HN 0.520 nan 8.360 nan 0.000 0.458 355 Y N -0.118 120.159 120.300 -0.039 0.000 2.145 355 Y HA -0.220 4.331 4.550 0.001 0.000 0.286 355 Y C 2.012 177.874 175.900 -0.063 0.000 1.145 355 Y CA 1.634 59.668 58.100 -0.109 0.000 1.148 355 Y CB -0.628 37.627 38.460 -0.342 0.000 0.981 355 Y HN -0.003 nan 8.280 nan 0.000 0.507 356 W N 0.207 121.538 121.300 0.051 0.000 2.363 356 W HA -0.119 4.542 4.660 0.001 0.000 0.296 356 W C 2.602 179.068 176.519 -0.089 0.000 1.212 356 W CA 1.069 58.370 57.345 -0.074 0.000 1.260 356 W CB -0.246 29.237 29.460 0.039 0.000 1.131 356 W HN -0.113 nan 8.180 nan 0.000 0.530 357 R N -0.447 120.165 120.500 0.186 0.000 2.081 357 R HA -0.224 4.117 4.340 0.001 0.000 0.235 357 R C 2.149 178.487 176.300 0.063 0.000 1.131 357 R CA 1.935 58.103 56.100 0.113 0.000 0.960 357 R CB -1.108 29.255 30.300 0.105 0.000 0.856 357 R HN 0.343 nan 8.270 nan 0.000 0.436 358 Y N 0.351 120.593 120.300 -0.096 0.000 2.181 358 Y HA -0.178 4.372 4.550 0.001 0.000 0.288 358 Y C 1.650 177.443 175.900 -0.178 0.000 1.146 358 Y CA 1.292 59.309 58.100 -0.139 0.000 1.164 358 Y CB -0.100 38.258 38.460 -0.171 0.000 0.982 358 Y HN -0.042 nan 8.280 nan 0.000 0.515 359 I N 0.683 120.958 120.570 -0.492 0.000 2.252 359 I HA -0.197 3.974 4.170 0.001 0.000 0.245 359 I C 2.684 178.662 176.117 -0.233 0.000 1.102 359 I CA 1.519 62.521 61.300 -0.497 0.000 1.385 359 I CB -1.965 35.848 38.000 -0.312 0.000 1.064 359 I HN 0.442 nan 8.210 nan 0.000 0.414 360 G N 0.922 109.668 108.800 -0.090 0.000 2.446 360 G HA2 -0.258 3.703 3.960 0.001 0.000 0.217 360 G HA3 -0.258 3.703 3.960 0.001 0.000 0.217 360 G C 1.866 176.727 174.900 -0.065 0.000 1.168 360 G CA 0.428 45.508 45.100 -0.035 0.000 0.771 360 G HN 0.325 nan 8.290 nan 0.000 0.551 361 R N 0.344 120.793 120.500 -0.085 0.000 2.120 361 R HA -0.005 4.335 4.340 0.001 0.000 0.234 361 R C 2.941 179.173 176.300 -0.114 0.000 1.123 361 R CA 1.244 57.301 56.100 -0.072 0.000 0.975 361 R CB -0.272 30.007 30.300 -0.035 0.000 0.866 361 R HN 0.312 nan 8.270 nan 0.000 0.446 362 S N 1.172 116.738 115.700 -0.223 0.000 2.383 362 S HA -0.039 4.432 4.470 0.001 0.000 0.227 362 S C 1.953 176.482 174.600 -0.118 0.000 1.026 362 S CA 0.898 58.959 58.200 -0.233 0.000 0.981 362 S CB -0.079 62.870 63.200 -0.418 0.000 0.818 362 S HN 0.215 nan 8.310 nan 0.000 0.472 363 L N 1.252 122.437 121.223 -0.062 0.000 2.056 363 L HA -0.138 4.202 4.340 0.001 0.000 0.207 363 L C 2.741 179.661 176.870 0.084 0.000 1.078 363 L CA 1.117 55.999 54.840 0.071 0.000 0.749 363 L CB -0.592 41.509 42.059 0.069 0.000 0.901 363 L HN 0.353 nan 8.230 nan 0.000 0.433 364 Q N -0.007 119.801 119.800 0.013 0.000 2.020 364 Q HA -0.197 4.143 4.340 0.001 0.000 0.202 364 Q C 2.346 178.336 176.000 -0.016 0.000 0.982 364 Q CA 2.055 57.863 55.803 0.008 0.000 0.838 364 Q CB -0.283 28.450 28.738 -0.009 0.000 0.899 364 Q HN 0.579 nan 8.270 nan 0.000 0.423 365 S N 0.201 115.873 115.700 -0.045 0.000 2.547 365 S HA -0.094 4.377 4.470 0.001 0.000 0.235 365 S C 1.642 176.175 174.600 -0.110 0.000 0.980 365 S CA 1.167 59.330 58.200 -0.062 0.000 0.941 365 S CB 0.057 63.222 63.200 -0.057 0.000 0.763 365 S HN 0.089 nan 8.310 nan 0.000 0.532 366 K N 1.110 121.407 120.400 -0.172 0.000 2.348 366 K HA 0.183 4.503 4.320 0.001 0.000 0.194 366 K C -0.457 175.783 176.600 -0.599 0.000 1.052 366 K CA 0.461 56.512 56.287 -0.393 0.000 1.004 366 K CB 0.137 32.339 32.500 -0.497 0.000 0.873 366 K HN 0.599 nan 8.250 nan 0.000 0.523 367 H N -0.693 118.362 119.070 -0.026 0.000 2.488 367 H HA 0.514 5.071 4.556 0.001 0.000 0.237 367 H C -1.183 174.131 175.328 -0.023 0.000 1.395 367 H CA -0.489 55.546 56.048 -0.022 0.000 1.491 367 H CB 1.129 30.878 29.762 -0.020 0.000 1.567 367 H HN -0.064 nan 8.280 nan 0.000 0.508 368 S N 0.000 115.727 115.700 0.045 0.000 2.498 368 S HA 0.000 4.471 4.470 0.001 0.000 0.327 368 S CA 0.000 58.215 58.200 0.025 0.000 1.107 368 S CB 0.000 63.206 63.200 0.010 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517