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 1wvu_1_A DATA FIRST_RESID 86 DATA SEQUENCE GGNNGFVVSE AQFNQMFPNR NAFYTYKGLT DALSAYPAFA KTGSDEVKKR DATA SEQUENCE EAAAFLANVS HETGGLFYIK EVNEANYPHY cDTTQSYGcP AGQAAYYGRG DATA SEQUENCE PIQLSWNFNY KAAGDALGIN LLANPYLVEQ DPAVAWKTGL WYWNSQNGPG DATA SEQUENCE TMTPHNAIVN NAGFGETIRS INGALEcNGG NPAQVQSRIN KFTQFTQILG DATA SEQUENCE TTTGPNLSc 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 86 G HA2 0.000 nan 3.960 nan 0.000 0.244 86 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 86 G C 0.000 174.906 174.900 0.009 0.000 0.946 86 G CA 0.000 45.105 45.100 0.008 0.000 0.502 87 G N 1.170 109.975 108.800 0.008 0.000 2.503 87 G HA2 -0.379 3.581 3.960 0.000 0.000 0.672 87 G HA3 -0.379 3.581 3.960 0.000 0.000 0.672 87 G C 0.247 175.154 174.900 0.012 0.000 1.398 87 G CA 0.501 45.607 45.100 0.009 0.000 0.914 87 G HN 0.878 nan 8.290 nan 0.000 0.509 88 N N 2.092 120.799 118.700 0.013 0.000 2.400 88 N HA 0.058 4.798 4.740 0.000 0.000 0.267 88 N C 0.037 175.560 175.510 0.022 0.000 1.208 88 N CA 0.033 53.094 53.050 0.018 0.000 0.951 88 N CB -0.283 38.214 38.487 0.016 0.000 1.227 88 N HN 0.404 nan 8.380 nan 0.000 0.488 89 N N 1.950 120.666 118.700 0.028 0.000 2.458 89 N HA 0.143 4.884 4.740 0.000 0.000 0.274 89 N C 0.731 176.275 175.510 0.055 0.000 1.242 89 N CA -0.351 52.721 53.050 0.036 0.000 0.904 89 N CB 0.601 39.106 38.487 0.032 0.000 1.206 89 N HN 0.472 nan 8.380 nan 0.000 0.510 90 G N 0.093 108.932 108.800 0.064 0.000 2.631 90 G HA2 0.083 4.043 3.960 0.000 0.000 0.271 90 G HA3 0.083 4.043 3.960 0.000 0.000 0.271 90 G C -0.274 174.729 174.900 0.172 0.000 1.302 90 G CA -0.376 44.786 45.100 0.104 0.000 1.002 90 G HN 0.175 nan 8.290 nan 0.000 0.519 91 F N 0.508 120.472 119.950 0.023 0.000 2.572 91 F HA 0.135 4.662 4.527 0.000 0.000 0.370 91 F C 1.680 177.508 175.800 0.047 0.000 1.103 91 F CA -0.756 57.259 58.000 0.025 0.000 1.286 91 F CB 0.979 39.989 39.000 0.016 0.000 1.105 91 F HN 0.210 nan 8.300 nan 0.000 0.583 92 V N 3.772 123.494 119.914 -0.320 0.000 3.078 92 V HA -0.020 4.100 4.120 0.000 0.000 0.265 92 V C 0.403 176.217 176.094 -0.467 0.000 1.122 92 V CA 0.633 62.731 62.300 -0.338 0.000 1.141 92 V CB -1.462 30.223 31.823 -0.230 0.000 0.735 92 V HN 0.365 nan 8.190 nan 0.000 0.498 93 V N 2.378 121.765 119.914 -0.878 0.000 2.370 93 V HA 0.529 4.649 4.120 0.000 0.000 0.283 93 V C 0.563 176.634 176.094 -0.038 0.000 1.023 93 V CA 0.196 62.253 62.300 -0.406 0.000 0.857 93 V CB 1.212 32.847 31.823 -0.315 0.000 0.985 93 V HN 0.608 nan 8.190 nan 0.000 0.443 94 S N 2.527 118.204 115.700 -0.039 0.000 2.617 94 S HA 0.227 4.697 4.470 0.000 0.000 0.269 94 S C 1.090 175.484 174.600 -0.343 0.000 1.292 94 S CA -0.029 58.118 58.200 -0.088 0.000 1.010 94 S CB 1.281 64.420 63.200 -0.101 0.000 0.944 94 S HN 0.845 nan 8.310 nan 0.000 0.536 95 E N 1.515 121.187 120.200 -0.879 0.000 2.130 95 E HA -0.228 4.123 4.350 0.000 0.000 0.196 95 E C 2.002 178.400 176.600 -0.337 0.000 0.998 95 E CA 1.496 57.175 56.400 -1.202 0.000 0.806 95 E CB -0.591 28.569 29.700 -0.900 0.000 0.738 95 E HN 0.846 nan 8.360 nan 0.000 0.459 96 A N 0.408 123.105 122.820 -0.205 0.000 1.929 96 A HA -0.191 4.129 4.320 0.000 0.000 0.216 96 A C 2.053 179.607 177.584 -0.049 0.000 1.176 96 A CA 1.420 53.406 52.037 -0.086 0.000 0.628 96 A CB -0.420 18.534 19.000 -0.077 0.000 0.816 96 A HN 0.327 nan 8.150 nan 0.000 0.444 97 Q N -1.664 118.099 119.800 -0.061 0.000 2.084 97 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 97 Q C 1.866 177.847 176.000 -0.033 0.000 0.978 97 Q CA 1.664 57.424 55.803 -0.072 0.000 0.844 97 Q CB -0.336 28.351 28.738 -0.085 0.000 0.898 97 Q HN 0.742 nan 8.270 nan 0.000 0.426 98 F N 1.848 121.764 119.950 -0.057 0.000 2.126 98 F HA -0.217 4.310 4.527 0.000 0.000 0.299 98 F C 1.708 177.597 175.800 0.148 0.000 1.096 98 F CA 1.261 59.333 58.000 0.119 0.000 1.255 98 F CB -0.046 39.110 39.000 0.260 0.000 0.997 98 F HN 0.055 nan 8.300 nan 0.000 0.479 99 N N 0.247 119.046 118.700 0.166 0.000 2.244 99 N HA -0.184 4.557 4.740 0.000 0.000 0.183 99 N C 1.874 177.370 175.510 -0.023 0.000 1.016 99 N CA 1.140 54.241 53.050 0.085 0.000 0.866 99 N CB -0.528 38.023 38.487 0.107 0.000 0.980 99 N HN 0.522 nan 8.380 nan 0.000 0.430 100 Q N 0.272 120.026 119.800 -0.077 0.000 2.046 100 Q HA 0.042 4.382 4.340 0.000 0.000 0.200 100 Q C 2.008 177.873 176.000 -0.226 0.000 0.975 100 Q CA 0.942 56.674 55.803 -0.119 0.000 0.836 100 Q CB 0.067 28.731 28.738 -0.124 0.000 0.896 100 Q HN 0.299 nan 8.270 nan 0.000 0.428 101 M N -0.709 118.628 119.600 -0.437 0.000 2.149 101 M HA -0.139 4.341 4.480 0.000 0.000 0.261 101 M C -0.082 175.759 176.300 -0.764 0.000 1.064 101 M CA 1.322 56.102 55.300 -0.866 0.000 1.102 101 M CB 0.283 32.004 32.600 -1.465 0.000 1.369 101 M HN 0.057 nan 8.290 nan 0.000 0.408 102 F N -0.852 118.950 119.950 -0.247 0.000 2.584 102 F HA 0.305 4.832 4.527 0.000 0.000 0.328 102 F C -1.800 173.955 175.800 -0.075 0.000 1.407 102 F CA -1.959 55.947 58.000 -0.156 0.000 1.145 102 F CB 0.108 38.922 39.000 -0.310 0.000 1.440 102 F HN -0.092 nan 8.300 nan 0.000 0.580 103 P HA -0.095 nan 4.420 nan 0.000 0.228 103 P C -0.089 177.286 177.300 0.125 0.000 1.151 103 P CA 1.287 64.439 63.100 0.086 0.000 0.770 103 P CB 0.221 31.953 31.700 0.052 0.000 0.786 104 N N -0.565 118.238 118.700 0.172 0.000 2.497 104 N HA 0.095 4.835 4.740 0.000 0.000 0.284 104 N C -0.042 175.602 175.510 0.224 0.000 1.459 104 N CA -0.528 52.642 53.050 0.200 0.000 0.899 104 N CB 0.442 39.060 38.487 0.217 0.000 1.316 104 N HN 0.152 nan 8.380 nan 0.000 0.500 105 R N 0.276 120.892 120.500 0.192 0.000 2.543 105 R HA 0.164 4.504 4.340 0.000 0.000 0.277 105 R C 0.065 176.426 176.300 0.103 0.000 1.074 105 R CA -0.496 55.713 56.100 0.182 0.000 1.076 105 R CB 0.467 30.892 30.300 0.209 0.000 0.993 105 R HN 0.027 nan 8.270 nan 0.000 0.459 106 N N 1.354 120.086 118.700 0.054 0.000 2.395 106 N HA -0.091 4.650 4.740 0.000 0.000 0.246 106 N C 0.843 176.416 175.510 0.106 0.000 1.246 106 N CA 0.768 53.790 53.050 -0.047 0.000 0.879 106 N CB 1.167 39.571 38.487 -0.138 0.000 1.098 106 N HN 0.752 nan 8.380 nan 0.000 0.444 107 A N 4.111 126.959 122.820 0.047 0.000 2.032 107 A HA -0.198 4.122 4.320 0.000 0.000 0.221 107 A C 1.871 179.514 177.584 0.097 0.000 1.165 107 A CA 0.968 53.055 52.037 0.084 0.000 0.645 107 A CB -0.769 18.258 19.000 0.045 0.000 0.807 107 A HN 0.785 nan 8.150 nan 0.000 0.453 108 F N -0.687 119.182 119.950 -0.136 0.000 2.202 108 F HA -0.109 4.418 4.527 0.000 0.000 0.301 108 F C 0.085 175.774 175.800 -0.185 0.000 1.082 108 F CA 0.859 58.702 58.000 -0.261 0.000 1.313 108 F CB -0.124 38.544 39.000 -0.552 0.000 1.024 108 F HN 0.253 nan 8.300 nan 0.000 0.495 109 Y N 0.726 121.142 120.300 0.193 0.000 2.385 109 Y HA 0.391 4.941 4.550 0.000 0.000 0.341 109 Y C 0.475 176.607 175.900 0.386 0.000 0.965 109 Y CA -1.012 57.262 58.100 0.290 0.000 1.180 109 Y CB 0.522 39.136 38.460 0.256 0.000 1.139 109 Y HN -0.109 nan 8.280 nan 0.000 0.502 110 T N -1.546 113.314 114.554 0.510 0.000 2.916 110 T HA 0.205 4.555 4.350 0.000 0.000 0.292 110 T C 0.451 175.126 174.700 -0.042 0.000 1.055 110 T CA -0.689 61.576 62.100 0.276 0.000 1.009 110 T CB 1.041 69.985 68.868 0.127 0.000 1.118 110 T HN 0.511 nan 8.240 nan 0.000 0.497 111 Y N 1.638 121.701 120.300 -0.396 0.000 2.165 111 Y HA -0.091 4.459 4.550 0.000 0.000 0.286 111 Y C 2.500 178.098 175.900 -0.502 0.000 1.155 111 Y CA 2.213 59.836 58.100 -0.794 0.000 1.164 111 Y CB -0.124 38.029 38.460 -0.513 0.000 0.978 111 Y HN 0.817 nan 8.280 nan 0.000 0.513 112 K N -0.515 119.718 120.400 -0.279 0.000 2.025 112 K HA -0.105 4.215 4.320 0.000 0.000 0.207 112 K C 2.379 178.751 176.600 -0.380 0.000 1.049 112 K CA 1.399 57.510 56.287 -0.294 0.000 0.933 112 K CB -0.778 31.656 32.500 -0.110 0.000 0.714 112 K HN 0.423 nan 8.250 nan 0.000 0.438 113 G N 1.846 110.471 108.800 -0.292 0.000 2.476 113 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 113 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 113 G C 1.412 175.849 174.900 -0.773 0.000 1.164 113 G CA 1.068 46.015 45.100 -0.256 0.000 0.768 113 G HN 0.336 nan 8.290 nan 0.000 0.560 114 L N 1.587 121.991 121.223 -1.364 0.000 2.017 114 L HA -0.043 4.297 4.340 0.000 0.000 0.208 114 L C 3.149 179.441 176.870 -0.963 0.000 1.073 114 L CA 3.017 56.892 54.840 -1.607 0.000 0.745 114 L CB -1.194 39.903 42.059 -1.603 0.000 0.894 114 L HN 0.371 nan 8.230 nan 0.000 0.432 115 T N -3.903 110.089 114.554 -0.936 0.000 2.788 115 T HA -0.158 4.193 4.350 0.000 0.000 0.268 115 T C 1.621 176.018 174.700 -0.504 0.000 1.044 115 T CA 1.195 62.814 62.100 -0.801 0.000 1.139 115 T CB -0.760 67.639 68.868 -0.782 0.000 0.867 115 T HN 0.312 nan 8.240 nan 0.000 0.454 116 D N 2.185 122.342 120.400 -0.405 0.000 2.182 116 D HA 0.038 4.678 4.640 0.000 0.000 0.201 116 D C 2.236 178.415 176.300 -0.201 0.000 0.986 116 D CA 1.326 55.178 54.000 -0.247 0.000 0.847 116 D CB -0.521 40.170 40.800 -0.181 0.000 0.942 116 D HN 0.627 nan 8.370 nan 0.000 0.467 117 A N -0.043 122.630 122.820 -0.244 0.000 2.123 117 A HA 0.058 4.378 4.320 0.000 0.000 0.214 117 A C 2.201 179.721 177.584 -0.107 0.000 1.152 117 A CA 0.128 52.097 52.037 -0.113 0.000 0.728 117 A CB -0.377 18.611 19.000 -0.021 0.000 0.814 117 A HN 0.175 nan 8.150 nan 0.000 0.464 118 L N 0.471 121.572 121.223 -0.204 0.000 2.046 118 L HA -0.196 4.144 4.340 0.000 0.000 0.208 118 L C 2.959 179.806 176.870 -0.038 0.000 1.077 118 L CA 1.673 56.431 54.840 -0.136 0.000 0.747 118 L CB -0.614 41.293 42.059 -0.253 0.000 0.896 118 L HN 0.600 nan 8.230 nan 0.000 0.432 119 S N 0.181 115.836 115.700 -0.075 0.000 2.442 119 S HA -0.146 4.324 4.470 0.000 0.000 0.236 119 S C 2.032 176.590 174.600 -0.069 0.000 1.007 119 S CA 0.825 58.990 58.200 -0.058 0.000 0.965 119 S CB -0.390 62.769 63.200 -0.068 0.000 0.773 119 S HN 0.365 nan 8.310 nan 0.000 0.504 120 A N -0.242 122.540 122.820 -0.064 0.000 2.119 120 A HA 0.231 4.551 4.320 0.000 0.000 0.217 120 A C 0.407 177.736 177.584 -0.426 0.000 1.153 120 A CA 0.450 52.384 52.037 -0.171 0.000 0.692 120 A CB -0.423 18.537 19.000 -0.068 0.000 0.799 120 A HN 0.636 nan 8.150 nan 0.000 0.458 121 Y N -0.793 119.489 120.300 -0.031 0.000 2.535 121 Y HA 0.276 4.826 4.550 0.000 0.000 0.351 121 Y C -1.868 174.046 175.900 0.023 0.000 1.050 121 Y CA -2.015 56.073 58.100 -0.020 0.000 1.168 121 Y CB 1.195 39.617 38.460 -0.064 0.000 1.116 121 Y HN 0.160 nan 8.280 nan 0.000 0.654 122 P HA -0.159 nan 4.420 nan 0.000 0.222 122 P C 1.245 178.598 177.300 0.088 0.000 1.147 122 P CA 1.422 64.554 63.100 0.052 0.000 0.790 122 P CB 0.426 32.129 31.700 0.006 0.000 0.780 123 A N -0.812 122.064 122.820 0.093 0.000 2.123 123 A HA 0.018 4.338 4.320 0.000 0.000 0.214 123 A C 0.881 178.571 177.584 0.177 0.000 1.152 123 A CA -0.274 51.832 52.037 0.115 0.000 0.728 123 A CB -1.307 17.753 19.000 0.100 0.000 0.814 123 A HN 0.189 nan 8.150 nan 0.000 0.464 124 F N 0.930 120.893 119.950 0.022 0.000 2.541 124 F HA 0.356 4.884 4.527 0.000 0.000 0.378 124 F C 1.086 176.981 175.800 0.159 0.000 1.068 124 F CA -0.079 57.971 58.000 0.084 0.000 1.199 124 F CB 0.215 39.209 39.000 -0.011 0.000 1.091 124 F HN 0.528 nan 8.300 nan 0.000 0.555 125 A N 4.133 126.629 122.820 -0.540 0.000 2.847 125 A HA -0.261 4.059 4.320 0.000 0.000 0.263 125 A C 1.009 178.549 177.584 -0.072 0.000 1.391 125 A CA 1.450 53.241 52.037 -0.410 0.000 0.866 125 A CB -2.014 16.635 19.000 -0.585 0.000 1.057 125 A HN 0.707 nan 8.150 nan 0.000 0.673 126 K N -0.751 119.661 120.400 0.020 0.000 2.562 126 K HA 0.181 4.501 4.320 0.000 0.000 0.201 126 K C -0.308 176.339 176.600 0.079 0.000 1.131 126 K CA 0.592 56.914 56.287 0.058 0.000 1.059 126 K CB 0.842 33.385 32.500 0.073 0.000 0.913 126 K HN 0.462 nan 8.250 nan 0.000 0.563 127 T N 0.799 115.415 114.554 0.102 0.000 2.792 127 T HA 0.602 4.952 4.350 0.000 0.000 0.280 127 T C 0.189 174.926 174.700 0.061 0.000 0.990 127 T CA 0.034 62.198 62.100 0.105 0.000 0.960 127 T CB 1.925 70.903 68.868 0.183 0.000 0.939 127 T HN 0.467 nan 8.240 nan 0.000 0.439 128 G N 2.896 111.723 108.800 0.046 0.000 2.698 128 G HA2 -0.087 3.873 3.960 0.000 0.000 0.225 128 G HA3 -0.087 3.873 3.960 0.000 0.000 0.225 128 G C 0.080 174.996 174.900 0.028 0.000 1.345 128 G CA -0.505 44.614 45.100 0.031 0.000 0.871 128 G HN 1.350 nan 8.290 nan 0.000 0.540 129 S N -0.465 115.249 115.700 0.023 0.000 2.587 129 S HA 0.343 4.814 4.470 0.000 0.000 0.260 129 S C 1.008 175.618 174.600 0.017 0.000 1.353 129 S CA 0.891 59.102 58.200 0.019 0.000 0.995 129 S CB 0.923 64.133 63.200 0.016 0.000 0.912 129 S HN 0.631 nan 8.310 nan 0.000 0.568 130 D N 0.429 120.835 120.400 0.010 0.000 2.218 130 D HA -0.063 4.578 4.640 0.000 0.000 0.204 130 D C 1.729 178.030 176.300 0.002 0.000 0.976 130 D CA 1.261 55.262 54.000 0.002 0.000 0.853 130 D CB -0.387 40.410 40.800 -0.004 0.000 0.939 130 D HN 0.777 nan 8.370 nan 0.000 0.481 131 E N 0.353 120.559 120.200 0.009 0.000 2.077 131 E HA -0.126 4.225 4.350 0.000 0.000 0.193 131 E C 1.972 178.592 176.600 0.033 0.000 0.989 131 E CA 0.723 57.132 56.400 0.014 0.000 0.800 131 E CB -0.072 29.637 29.700 0.016 0.000 0.746 131 E HN 0.048 nan 8.360 nan 0.000 0.452 132 V N 0.760 120.697 119.914 0.038 0.000 2.323 132 V HA -0.228 3.892 4.120 0.000 0.000 0.244 132 V C 2.143 178.270 176.094 0.056 0.000 1.041 132 V CA 2.096 64.430 62.300 0.058 0.000 1.025 132 V CB -0.475 31.376 31.823 0.047 0.000 0.656 132 V HN 0.238 nan 8.190 nan 0.000 0.451 133 K N 0.346 120.762 120.400 0.026 0.000 2.044 133 K HA -0.239 4.081 4.320 0.000 0.000 0.210 133 K C 2.225 178.812 176.600 -0.021 0.000 1.049 133 K CA 1.746 58.028 56.287 -0.008 0.000 0.927 133 K CB -0.305 32.183 32.500 -0.020 0.000 0.713 133 K HN 0.399 nan 8.250 nan 0.000 0.443 134 K N 0.570 120.962 120.400 -0.014 0.000 2.057 134 K HA -0.161 4.160 4.320 0.000 0.000 0.207 134 K C 2.309 178.950 176.600 0.069 0.000 1.049 134 K CA 1.123 57.400 56.287 -0.018 0.000 0.931 134 K CB -0.123 32.358 32.500 -0.031 0.000 0.714 134 K HN 0.118 nan 8.250 nan 0.000 0.440 135 R N 1.527 122.097 120.500 0.116 0.000 2.083 135 R HA -0.188 4.152 4.340 0.000 0.000 0.237 135 R C 2.173 178.691 176.300 0.364 0.000 1.137 135 R CA 1.771 58.021 56.100 0.250 0.000 0.951 135 R CB -0.040 30.410 30.300 0.251 0.000 0.851 135 R HN 0.223 nan 8.270 nan 0.000 0.434 136 E N -0.449 119.906 120.200 0.258 0.000 2.072 136 E HA -0.181 4.169 4.350 0.000 0.000 0.191 136 E C 1.807 178.559 176.600 0.254 0.000 0.985 136 E CA 1.051 57.641 56.400 0.316 0.000 0.801 136 E CB -0.076 29.753 29.700 0.216 0.000 0.750 136 E HN 0.486 nan 8.360 nan 0.000 0.452 137 A N 1.303 124.185 122.820 0.104 0.000 1.908 137 A HA -0.168 4.152 4.320 0.000 0.000 0.218 137 A C 2.387 180.196 177.584 0.376 0.000 1.181 137 A CA 1.968 54.124 52.037 0.199 0.000 0.627 137 A CB -0.790 18.227 19.000 0.028 0.000 0.818 137 A HN 0.399 nan 8.150 nan 0.000 0.445 138 A N -0.180 122.853 122.820 0.354 0.000 1.902 138 A HA 0.139 4.459 4.320 0.000 0.000 0.217 138 A C 2.533 180.500 177.584 0.639 0.000 1.181 138 A CA 2.227 54.557 52.037 0.488 0.000 0.623 138 A CB -1.101 18.104 19.000 0.341 0.000 0.818 138 A HN 1.115 nan 8.150 nan 0.000 0.443 139 A N -1.000 122.227 122.820 0.677 0.000 1.883 139 A HA -0.091 4.229 4.320 0.000 0.000 0.217 139 A C 2.072 179.875 177.584 0.365 0.000 1.186 139 A CA 1.802 54.204 52.037 0.610 0.000 0.624 139 A CB -0.778 18.639 19.000 0.695 0.000 0.822 139 A HN 0.745 nan 8.150 nan 0.000 0.444 140 F N 0.545 120.336 119.950 -0.265 0.000 2.075 140 F HA -0.110 4.418 4.527 0.000 0.000 0.297 140 F C 1.885 177.695 175.800 0.016 0.000 1.113 140 F CA 1.804 59.361 58.000 -0.738 0.000 1.218 140 F CB -0.410 38.154 39.000 -0.727 0.000 0.984 140 F HN 0.125 nan 8.300 nan 0.000 0.472 141 L N -0.248 121.101 121.223 0.211 0.000 2.201 141 L HA -0.101 4.239 4.340 0.000 0.000 0.212 141 L C 2.691 179.813 176.870 0.420 0.000 1.105 141 L CA 0.834 55.899 54.840 0.375 0.000 0.775 141 L CB -1.094 41.419 42.059 0.757 0.000 0.913 141 L HN 0.278 nan 8.230 nan 0.000 0.440 142 A N 0.418 123.397 122.820 0.266 0.000 1.855 142 A HA -0.182 4.138 4.320 0.000 0.000 0.215 142 A C 2.084 179.729 177.584 0.102 0.000 1.191 142 A CA 1.559 53.560 52.037 -0.060 0.000 0.613 142 A CB -0.530 18.448 19.000 -0.038 0.000 0.829 142 A HN 0.400 nan 8.150 nan 0.000 0.442 143 N N 0.334 119.158 118.700 0.207 0.000 2.104 143 N HA -0.149 4.591 4.740 0.000 0.000 0.190 143 N C 1.792 177.368 175.510 0.110 0.000 1.024 143 N CA 1.744 54.912 53.050 0.197 0.000 0.853 143 N CB -0.536 38.132 38.487 0.301 0.000 1.008 143 N HN 0.258 nan 8.380 nan 0.000 0.424 144 V N 0.916 120.812 119.914 -0.031 0.000 2.332 144 V HA -0.208 3.912 4.120 0.000 0.000 0.248 144 V C 2.594 178.745 176.094 0.095 0.000 1.055 144 V CA 1.663 63.914 62.300 -0.081 0.000 1.038 144 V CB -0.721 30.927 31.823 -0.291 0.000 0.651 144 V HN 0.324 nan 8.190 nan 0.000 0.450 145 S N -1.027 114.835 115.700 0.269 0.000 2.370 145 S HA -0.314 4.156 4.470 0.000 0.000 0.226 145 S C 2.044 176.751 174.600 0.179 0.000 1.033 145 S CA 2.261 60.657 58.200 0.327 0.000 1.011 145 S CB -0.391 62.907 63.200 0.163 0.000 0.852 145 S HN 0.826 nan 8.310 nan 0.000 0.457 146 H N 0.803 119.912 119.070 0.065 0.000 2.389 146 H HA 0.052 4.608 4.556 0.000 0.000 0.299 146 H C 2.122 177.487 175.328 0.062 0.000 1.081 146 H CA 1.779 57.860 56.048 0.055 0.000 1.345 146 H CB 0.003 29.797 29.762 0.054 0.000 1.393 146 H HN 0.316 nan 8.280 nan 0.000 0.520 147 E N -0.578 119.703 120.200 0.135 0.000 2.153 147 E HA -0.105 4.246 4.350 0.000 0.000 0.194 147 E C 1.840 178.469 176.600 0.049 0.000 0.988 147 E CA 1.710 58.152 56.400 0.070 0.000 0.811 147 E CB -0.255 29.473 29.700 0.047 0.000 0.746 147 E HN 0.716 nan 8.360 nan 0.000 0.466 148 T N -3.749 110.851 114.554 0.076 0.000 3.040 148 T HA 0.396 4.746 4.350 0.000 0.000 0.266 148 T C 1.161 176.019 174.700 0.263 0.000 1.005 148 T CA 0.286 62.479 62.100 0.155 0.000 0.906 148 T CB 0.613 69.512 68.868 0.052 0.000 1.082 148 T HN 0.184 nan 8.240 nan 0.000 0.531 149 G N 1.300 110.204 108.800 0.172 0.000 2.333 149 G HA2 0.229 4.189 3.960 0.000 0.000 0.296 149 G HA3 0.229 4.189 3.960 0.000 0.000 0.296 149 G C 0.942 175.971 174.900 0.216 0.000 1.059 149 G CA 0.053 45.260 45.100 0.179 0.000 1.050 149 G HN 1.744 nan 8.290 nan 0.000 0.508 150 G N -0.729 108.213 108.800 0.237 0.000 2.246 150 G HA2 -0.040 3.920 3.960 0.000 0.000 0.273 150 G HA3 -0.040 3.920 3.960 0.000 0.000 0.273 150 G C 0.871 175.993 174.900 0.369 0.000 1.055 150 G CA 0.400 45.730 45.100 0.383 0.000 0.851 150 G HN 2.043 nan 8.290 nan 0.000 0.500 151 L N -3.519 117.784 121.223 0.133 0.000 3.865 151 L HA -0.275 4.066 4.340 0.000 0.000 0.408 151 L C 1.623 178.586 176.870 0.154 0.000 1.209 151 L CA 1.015 55.759 54.840 -0.160 0.000 0.940 151 L CB -1.793 39.954 42.059 -0.520 0.000 1.971 151 L HN 0.460 nan 8.230 nan 0.000 0.899 152 F N -0.345 119.633 119.950 0.046 0.000 2.367 152 F HA 0.046 4.573 4.527 0.000 0.000 0.298 152 F C 1.071 176.754 175.800 -0.195 0.000 1.094 152 F CA 0.734 58.674 58.000 -0.101 0.000 1.409 152 F CB 0.296 39.124 39.000 -0.287 0.000 1.064 152 F HN -0.018 nan 8.300 nan 0.000 0.528 153 Y N 0.114 120.622 120.300 0.346 0.000 2.352 153 Y HA 0.328 4.878 4.550 0.000 0.000 0.339 153 Y C 0.870 176.880 175.900 0.183 0.000 0.992 153 Y CA -0.943 57.300 58.100 0.237 0.000 1.100 153 Y CB 1.191 39.782 38.460 0.218 0.000 1.192 153 Y HN -0.147 nan 8.280 nan 0.000 0.458 154 I N 1.851 122.503 120.570 0.137 0.000 2.494 154 I HA -0.056 4.115 4.170 0.000 0.000 0.250 154 I C 0.189 176.294 176.117 -0.020 0.000 1.112 154 I CA 0.798 62.022 61.300 -0.127 0.000 1.438 154 I CB 0.129 37.800 38.000 -0.549 0.000 1.111 154 I HN 0.451 nan 8.210 nan 0.000 0.431 155 K N 0.852 121.295 120.400 0.071 0.000 2.443 155 K HA 0.423 4.743 4.320 0.000 0.000 0.251 155 K C -0.616 176.040 176.600 0.095 0.000 0.972 155 K CA -0.800 55.542 56.287 0.091 0.000 0.833 155 K CB 1.639 34.204 32.500 0.108 0.000 1.317 155 K HN -0.132 nan 8.250 nan 0.000 0.441 156 E N 1.014 121.263 120.200 0.082 0.000 2.502 156 E HA -0.071 4.279 4.350 0.000 0.000 0.261 156 E C 0.266 176.885 176.600 0.033 0.000 0.974 156 E CA -0.163 56.266 56.400 0.048 0.000 0.936 156 E CB 0.729 30.505 29.700 0.126 0.000 0.926 156 E HN 0.490 nan 8.360 nan 0.000 0.459 157 V N 3.663 123.522 119.914 -0.091 0.000 2.488 157 V HA -0.145 3.975 4.120 0.000 0.000 0.246 157 V C 1.076 177.091 176.094 -0.133 0.000 1.046 157 V CA 1.139 63.369 62.300 -0.117 0.000 1.053 157 V CB -0.494 31.193 31.823 -0.226 0.000 0.679 157 V HN 0.643 nan 8.190 nan 0.000 0.458 158 N N 1.153 119.776 118.700 -0.130 0.000 2.508 158 N HA 0.024 4.764 4.740 0.000 0.000 0.253 158 N C 1.095 176.283 175.510 -0.537 0.000 1.145 158 N CA 0.203 53.120 53.050 -0.222 0.000 0.973 158 N CB 0.405 38.822 38.487 -0.118 0.000 1.305 158 N HN 0.396 nan 8.380 nan 0.000 0.506 159 E N 1.930 121.664 120.200 -0.777 0.000 2.118 159 E HA -0.219 4.131 4.350 0.000 0.000 0.195 159 E C 1.439 177.578 176.600 -0.769 0.000 0.992 159 E CA 1.331 56.924 56.400 -1.344 0.000 0.804 159 E CB -0.029 29.253 29.700 -0.698 0.000 0.741 159 E HN 0.734 nan 8.360 nan 0.000 0.458 160 A N 1.815 124.401 122.820 -0.390 0.000 1.940 160 A HA -0.207 4.113 4.320 0.000 0.000 0.219 160 A C 1.940 179.445 177.584 -0.132 0.000 1.176 160 A CA 1.334 53.250 52.037 -0.201 0.000 0.631 160 A CB -0.533 18.382 19.000 -0.142 0.000 0.814 160 A HN 0.212 nan 8.150 nan 0.000 0.446 161 N N -1.488 117.136 118.700 -0.126 0.000 2.398 161 N HA -0.063 4.677 4.740 0.000 0.000 0.188 161 N C 0.808 176.445 175.510 0.211 0.000 1.122 161 N CA 0.085 53.130 53.050 -0.008 0.000 0.866 161 N CB -0.039 38.431 38.487 -0.028 0.000 0.970 161 N HN 0.458 nan 8.380 nan 0.000 0.462 162 Y N 1.017 121.380 120.300 0.105 0.000 2.207 162 Y HA -0.059 4.491 4.550 0.000 0.000 0.287 162 Y C -0.613 175.389 175.900 0.170 0.000 1.156 162 Y CA 0.467 58.692 58.100 0.208 0.000 1.182 162 Y CB -1.720 36.817 38.460 0.127 0.000 0.979 162 Y HN 0.236 nan 8.280 nan 0.000 0.521 163 P HA -0.150 nan 4.420 nan 0.000 0.220 163 P C 1.221 178.564 177.300 0.072 0.000 1.148 163 P CA 2.013 65.201 63.100 0.147 0.000 0.803 163 P CB -0.262 31.502 31.700 0.108 0.000 0.782 164 H N -2.187 116.805 119.070 -0.131 0.000 2.456 164 H HA -0.125 4.431 4.556 0.000 0.000 0.296 164 H C 1.035 176.023 175.328 -0.568 0.000 1.079 164 H CA 1.204 57.080 56.048 -0.286 0.000 1.322 164 H CB -1.100 28.462 29.762 -0.333 0.000 1.388 164 H HN 0.120 nan 8.280 nan 0.000 0.538 165 Y N 0.077 119.873 120.300 -0.840 0.000 2.632 165 Y HA 0.033 4.583 4.550 0.000 0.000 0.301 165 Y C 0.896 176.522 175.900 -0.457 0.000 1.172 165 Y CA -0.009 57.331 58.100 -1.266 0.000 1.328 165 Y CB -0.410 37.482 38.460 -0.947 0.000 1.016 165 Y HN 0.341 nan 8.280 nan 0.000 0.529 166 c N 1.902 120.474 118.600 -0.047 0.000 2.223 166 c HA 0.280 4.850 4.570 0.000 0.000 0.324 166 c C 0.027 174.247 174.090 0.216 0.000 1.196 166 c CA -1.087 55.306 56.329 0.107 0.000 1.628 166 c CB -1.134 41.455 42.510 0.131 0.000 2.229 166 c HN 0.293 nan 8.230 nan 0.000 0.486 167 D N 3.968 124.572 120.400 0.340 0.000 2.422 167 D HA 0.130 4.770 4.640 0.000 0.000 0.227 167 D C 1.518 177.910 176.300 0.154 0.000 1.190 167 D CA 0.078 54.285 54.000 0.345 0.000 0.905 167 D CB 1.185 42.289 40.800 0.508 0.000 1.034 167 D HN 0.772 nan 8.370 nan 0.000 0.507 168 T N -0.485 114.135 114.554 0.109 0.000 2.915 168 T HA -0.201 4.149 4.350 0.000 0.000 0.269 168 T C 1.831 176.529 174.700 -0.002 0.000 1.071 168 T CA 1.397 63.524 62.100 0.045 0.000 1.132 168 T CB -0.602 68.298 68.868 0.052 0.000 0.878 168 T HN 0.436 nan 8.240 nan 0.000 0.479 169 T N -0.387 114.170 114.554 0.006 0.000 3.139 169 T HA -0.035 4.315 4.350 0.000 0.000 0.267 169 T C 0.780 175.424 174.700 -0.095 0.000 1.164 169 T CA 0.239 62.318 62.100 -0.035 0.000 1.075 169 T CB -0.413 68.436 68.868 -0.032 0.000 0.904 169 T HN 0.327 nan 8.240 nan 0.000 0.540 170 Q N 1.286 120.997 119.800 -0.149 0.000 2.227 170 Q HA 0.375 4.715 4.340 0.000 0.000 0.245 170 Q C 1.473 177.229 176.000 -0.407 0.000 0.926 170 Q CA 0.231 55.817 55.803 -0.362 0.000 0.895 170 Q CB 1.798 30.163 28.738 -0.621 0.000 1.230 170 Q HN 0.499 nan 8.270 nan 0.000 0.450 171 S N 0.358 115.772 115.700 -0.476 0.000 2.406 171 S HA -0.132 4.338 4.470 0.000 0.000 0.224 171 S C 1.597 176.076 174.600 -0.202 0.000 1.030 171 S CA 0.838 58.888 58.200 -0.250 0.000 0.958 171 S CB -0.466 62.659 63.200 -0.125 0.000 0.811 171 S HN 0.673 nan 8.310 nan 0.000 0.489 172 Y N 1.800 122.114 120.300 0.024 0.000 2.583 172 Y HA 0.489 5.040 4.550 0.000 0.000 0.293 172 Y C 1.569 177.479 175.900 0.017 0.000 1.157 172 Y CA -0.935 57.178 58.100 0.021 0.000 1.315 172 Y CB -1.452 37.021 38.460 0.021 0.000 1.021 172 Y HN 0.417 nan 8.280 nan 0.000 0.536 173 G N 0.293 109.034 108.800 -0.099 0.000 2.582 173 G HA2 -0.331 3.629 3.960 0.000 0.000 0.288 173 G HA3 -0.331 3.629 3.960 0.000 0.000 0.288 173 G C -0.365 174.585 174.900 0.084 0.000 1.247 173 G CA 0.201 45.297 45.100 -0.006 0.000 0.972 173 G HN 0.600 nan 8.290 nan 0.000 0.557 174 c N 2.004 120.662 118.600 0.096 0.000 3.401 174 c HA 0.472 5.042 4.570 0.000 0.000 0.204 174 c C -0.517 173.727 174.090 0.258 0.000 1.522 174 c CA 0.062 56.483 56.329 0.153 0.000 1.409 174 c CB 0.596 43.210 42.510 0.173 0.000 1.967 174 c HN 0.639 nan 8.230 nan 0.000 0.496 175 P HA -0.130 nan 4.420 nan 0.000 0.218 175 P C 1.433 178.820 177.300 0.145 0.000 1.148 175 P CA 1.641 64.840 63.100 0.165 0.000 0.822 175 P CB 0.254 32.039 31.700 0.141 0.000 0.784 176 A N -0.731 122.195 122.820 0.176 0.000 2.119 176 A HA 0.416 4.737 4.320 0.000 0.000 0.216 176 A C 1.121 178.720 177.584 0.026 0.000 1.152 176 A CA 1.057 53.119 52.037 0.042 0.000 0.708 176 A CB -0.814 18.111 19.000 -0.125 0.000 0.805 176 A HN 0.410 nan 8.150 nan 0.000 0.460 177 G N -2.124 106.731 108.800 0.091 0.000 2.379 177 G HA2 0.142 4.102 3.960 0.000 0.000 0.609 177 G HA3 0.142 4.102 3.960 0.000 0.000 0.609 177 G C -0.096 174.895 174.900 0.151 0.000 1.484 177 G CA 0.146 45.300 45.100 0.092 0.000 0.921 177 G HN 0.107 nan 8.290 nan 0.000 0.658 178 Q N 0.356 120.242 119.800 0.144 0.000 2.152 178 Q HA 0.045 4.385 4.340 0.000 0.000 0.206 178 Q C 2.383 178.483 176.000 0.168 0.000 0.985 178 Q CA 3.334 59.232 55.803 0.158 0.000 0.863 178 Q CB -0.155 28.652 28.738 0.115 0.000 0.904 178 Q HN 1.540 nan 8.270 nan 0.000 0.422 179 A N -1.492 121.407 122.820 0.133 0.000 2.577 179 A HA 0.611 4.931 4.320 0.000 0.000 0.280 179 A C 1.054 178.682 177.584 0.074 0.000 1.331 179 A CA 0.426 52.572 52.037 0.182 0.000 0.935 179 A CB 0.009 19.152 19.000 0.240 0.000 1.082 179 A HN 0.319 nan 8.150 nan 0.000 0.525 180 A N -1.494 121.191 122.820 -0.225 0.000 2.390 180 A HA 0.442 4.762 4.320 0.000 0.000 0.232 180 A C 0.502 177.221 177.584 -1.441 0.000 1.233 180 A CA 0.244 51.827 52.037 -0.757 0.000 0.907 180 A CB -0.076 18.417 19.000 -0.844 0.000 0.967 180 A HN 0.442 nan 8.150 nan 0.000 0.512 181 Y N -0.274 119.607 120.300 -0.698 0.000 2.720 181 Y HA 0.259 4.810 4.550 0.000 0.000 0.268 181 Y C 0.366 175.792 175.900 -0.789 0.000 1.142 181 Y CA -1.697 55.863 58.100 -0.900 0.000 1.193 181 Y CB -0.732 37.403 38.460 -0.540 0.000 1.176 181 Y HN 0.459 nan 8.280 nan 0.000 0.542 182 Y N -1.104 118.793 120.300 -0.673 0.000 2.279 182 Y HA 0.555 5.106 4.550 0.000 0.000 0.350 182 Y C 1.070 176.614 175.900 -0.593 0.000 1.288 182 Y CA -1.511 56.091 58.100 -0.830 0.000 1.547 182 Y CB 0.079 37.990 38.460 -0.916 0.000 1.381 182 Y HN 0.114 nan 8.280 nan 0.000 0.630 183 G N 1.563 110.192 108.800 -0.286 0.000 2.365 183 G HA2 0.462 4.422 3.960 0.000 0.000 0.249 183 G HA3 0.462 4.422 3.960 0.000 0.000 0.249 183 G C -0.580 174.303 174.900 -0.028 0.000 1.288 183 G CA -0.949 44.057 45.100 -0.156 0.000 0.887 183 G HN 0.682 nan 8.290 nan 0.000 0.524 184 R N 1.365 121.830 120.500 -0.057 0.000 2.651 184 R HA 0.666 5.006 4.340 0.000 0.000 0.278 184 R C 0.278 176.560 176.300 -0.030 0.000 1.010 184 R CA -0.011 56.061 56.100 -0.048 0.000 0.896 184 R CB 2.169 32.410 30.300 -0.099 0.000 1.211 184 R HN 1.267 nan 8.270 nan 0.000 0.456 185 G N 2.596 111.399 108.800 0.005 0.000 2.725 185 G HA2 -0.198 3.762 3.960 0.000 0.000 0.220 185 G HA3 -0.198 3.762 3.960 0.000 0.000 0.220 185 G C -1.877 173.060 174.900 0.061 0.000 1.357 185 G CA -0.532 44.612 45.100 0.074 0.000 0.866 185 G HN 0.441 nan 8.290 nan 0.000 0.548 186 P HA 0.000 nan 4.420 nan 0.000 0.220 186 P C 1.493 178.736 177.300 -0.095 0.000 1.148 186 P CA 1.588 64.567 63.100 -0.202 0.000 0.803 186 P CB 0.218 31.700 31.700 -0.364 0.000 0.782 187 I N -0.989 119.569 120.570 -0.020 0.000 3.941 187 I HA 0.137 4.307 4.170 0.000 0.000 0.335 187 I C 0.163 176.247 176.117 -0.055 0.000 1.402 187 I CA -0.118 61.165 61.300 -0.030 0.000 1.112 187 I CB -0.594 37.413 38.000 0.012 0.000 1.043 187 I HN -0.225 nan 8.210 nan 0.000 0.395 188 Q N 0.794 120.575 119.800 -0.031 0.000 2.443 188 Q HA -0.216 4.124 4.340 0.000 0.000 0.337 188 Q C -0.022 175.932 176.000 -0.076 0.000 1.401 188 Q CA 0.451 56.231 55.803 -0.038 0.000 0.943 188 Q CB -1.843 26.888 28.738 -0.011 0.000 1.177 188 Q HN 0.405 nan 8.270 nan 0.000 0.394 189 L N 0.390 121.551 121.223 -0.102 0.000 2.578 189 L HA 0.055 4.395 4.340 0.000 0.000 0.279 189 L C -0.024 176.759 176.870 -0.145 0.000 1.227 189 L CA 1.125 55.864 54.840 -0.168 0.000 0.900 189 L CB 0.689 42.535 42.059 -0.355 0.000 1.144 189 L HN 0.272 nan 8.230 nan 0.000 0.496 190 S N 3.459 119.130 115.700 -0.049 0.000 2.546 190 S HA 0.745 5.215 4.470 0.000 0.000 0.274 190 S C -1.944 172.755 174.600 0.164 0.000 1.121 190 S CA -0.405 57.750 58.200 -0.075 0.000 0.887 190 S CB 1.011 64.097 63.200 -0.191 0.000 1.094 190 S HN 0.681 nan 8.310 nan 0.000 0.474 191 W N 2.141 123.402 121.300 -0.064 0.000 3.078 191 W HA -0.210 4.450 4.660 0.000 0.000 0.465 191 W C 0.881 177.192 176.519 -0.347 0.000 1.856 191 W CA -0.004 57.141 57.345 -0.333 0.000 0.459 191 W CB -0.933 27.880 29.460 -1.079 0.000 2.859 191 W HN 0.908 nan 8.180 nan 0.000 0.416 192 N N 1.804 120.370 118.700 -0.224 0.000 2.091 192 N HA -0.288 4.452 4.740 0.000 0.000 0.193 192 N C 1.363 176.855 175.510 -0.031 0.000 1.021 192 N CA 2.741 55.495 53.050 -0.494 0.000 0.862 192 N CB -1.228 36.881 38.487 -0.630 0.000 1.018 192 N HN 0.620 nan 8.380 nan 0.000 0.429 193 F N 0.103 120.215 119.950 0.269 0.000 2.216 193 F HA 0.161 4.688 4.527 0.000 0.000 0.300 193 F C 1.776 177.694 175.800 0.198 0.000 1.085 193 F CA 0.656 58.820 58.000 0.274 0.000 1.326 193 F CB -0.821 38.318 39.000 0.230 0.000 1.027 193 F HN -0.108 nan 8.300 nan 0.000 0.497 194 N N -0.270 118.461 118.700 0.053 0.000 2.333 194 N HA -0.106 4.634 4.740 0.000 0.000 0.178 194 N C 1.677 177.139 175.510 -0.081 0.000 1.018 194 N CA 0.984 54.128 53.050 0.157 0.000 0.882 194 N CB -0.622 37.985 38.487 0.200 0.000 0.984 194 N HN 0.344 nan 8.380 nan 0.000 0.434 195 Y N 1.631 121.869 120.300 -0.104 0.000 2.181 195 Y HA -0.179 4.372 4.550 0.000 0.000 0.288 195 Y C 2.484 178.264 175.900 -0.201 0.000 1.146 195 Y CA 1.354 59.373 58.100 -0.136 0.000 1.164 195 Y CB -0.132 38.329 38.460 0.002 0.000 0.982 195 Y HN -0.062 nan 8.280 nan 0.000 0.515 196 K N 0.599 120.961 120.400 -0.063 0.000 2.002 196 K HA -0.150 4.170 4.320 0.000 0.000 0.209 196 K C 2.228 178.706 176.600 -0.203 0.000 1.048 196 K CA 1.659 57.812 56.287 -0.223 0.000 0.930 196 K CB -0.853 31.348 32.500 -0.498 0.000 0.714 196 K HN 0.165 nan 8.250 nan 0.000 0.438 197 A N 0.519 123.269 122.820 -0.117 0.000 1.883 197 A HA -0.099 4.221 4.320 0.000 0.000 0.217 197 A C 2.402 179.755 177.584 -0.386 0.000 1.186 197 A CA 2.433 54.435 52.037 -0.058 0.000 0.624 197 A CB -1.202 17.953 19.000 0.258 0.000 0.822 197 A HN 0.469 nan 8.150 nan 0.000 0.444 198 A N -0.691 121.566 122.820 -0.937 0.000 1.898 198 A HA 0.183 4.504 4.320 0.000 0.000 0.216 198 A C 2.418 179.549 177.584 -0.757 0.000 1.181 198 A CA 1.804 52.840 52.037 -1.669 0.000 0.620 198 A CB -1.355 16.582 19.000 -1.772 0.000 0.819 198 A HN 0.743 nan 8.150 nan 0.000 0.442 199 G N -0.186 108.348 108.800 -0.444 0.000 2.418 199 G HA2 -0.250 3.710 3.960 0.000 0.000 0.217 199 G HA3 -0.250 3.710 3.960 0.000 0.000 0.217 199 G C 1.169 175.963 174.900 -0.176 0.000 1.158 199 G CA 1.242 46.199 45.100 -0.237 0.000 0.771 199 G HN 0.436 nan 8.290 nan 0.000 0.545 200 D N 0.908 121.205 120.400 -0.171 0.000 2.117 200 D HA -0.026 4.614 4.640 0.000 0.000 0.197 200 D C 2.835 179.096 176.300 -0.066 0.000 0.987 200 D CA 1.227 55.170 54.000 -0.095 0.000 0.829 200 D CB -0.427 40.333 40.800 -0.066 0.000 0.961 200 D HN 0.292 nan 8.370 nan 0.000 0.460 201 A N 0.329 123.097 122.820 -0.087 0.000 1.933 201 A HA -0.084 4.236 4.320 0.000 0.000 0.218 201 A C 2.249 179.834 177.584 0.002 0.000 1.175 201 A CA 0.909 52.955 52.037 0.014 0.000 0.628 201 A CB -0.565 18.507 19.000 0.121 0.000 0.814 201 A HN 0.243 nan 8.150 nan 0.000 0.444 202 L N -1.453 119.731 121.223 -0.065 0.000 2.567 202 L HA 0.229 4.569 4.340 0.000 0.000 0.225 202 L C 1.520 178.368 176.870 -0.038 0.000 1.119 202 L CA 0.464 55.286 54.840 -0.030 0.000 0.871 202 L CB -0.147 41.888 42.059 -0.040 0.000 1.036 202 L HN 0.564 nan 8.230 nan 0.000 0.459 203 G N 1.430 110.202 108.800 -0.047 0.000 2.182 203 G HA2 -0.270 3.690 3.960 0.000 0.000 0.248 203 G HA3 -0.270 3.690 3.960 0.000 0.000 0.248 203 G C -0.115 174.763 174.900 -0.037 0.000 1.042 203 G CA -0.023 45.055 45.100 -0.038 0.000 0.775 203 G HN 0.305 nan 8.290 nan 0.000 0.501 204 I N -0.218 120.322 120.570 -0.050 0.000 2.534 204 I HA 0.245 4.415 4.170 0.000 0.000 0.288 204 I C -0.332 175.759 176.117 -0.045 0.000 1.077 204 I CA -1.092 60.185 61.300 -0.039 0.000 1.051 204 I CB 1.952 39.931 38.000 -0.035 0.000 1.234 204 I HN 0.028 nan 8.210 nan 0.000 0.425 205 N N 6.899 125.583 118.700 -0.026 0.000 2.739 205 N HA 0.221 4.961 4.740 0.000 0.000 0.266 205 N C 0.517 176.029 175.510 0.003 0.000 1.168 205 N CA 0.123 53.160 53.050 -0.021 0.000 1.055 205 N CB 0.400 38.880 38.487 -0.012 0.000 1.393 205 N HN 0.621 nan 8.380 nan 0.000 0.514 206 L N 1.702 122.928 121.223 0.005 0.000 2.492 206 L HA -0.021 4.319 4.340 0.000 0.000 0.223 206 L C 1.800 178.757 176.870 0.145 0.000 1.132 206 L CA 0.102 54.988 54.840 0.077 0.000 0.850 206 L CB -0.116 41.988 42.059 0.074 0.000 0.966 206 L HN 0.388 nan 8.230 nan 0.000 0.454 207 L N 0.411 121.687 121.223 0.088 0.000 2.027 207 L HA -0.107 4.234 4.340 0.000 0.000 0.206 207 L C 2.605 179.570 176.870 0.158 0.000 1.074 207 L CA 2.031 56.953 54.840 0.137 0.000 0.745 207 L CB -0.466 41.583 42.059 -0.017 0.000 0.898 207 L HN 0.151 nan 8.230 nan 0.000 0.433 208 A N -1.209 121.658 122.820 0.079 0.000 1.898 208 A HA -0.054 4.266 4.320 0.000 0.000 0.214 208 A C 1.362 178.973 177.584 0.044 0.000 1.183 208 A CA 1.118 53.194 52.037 0.064 0.000 0.622 208 A CB -0.370 18.655 19.000 0.041 0.000 0.824 208 A HN 0.471 nan 8.150 nan 0.000 0.444 209 N N -0.303 118.419 118.700 0.036 0.000 2.918 209 N HA 0.236 4.976 4.740 0.000 0.000 0.270 209 N C -2.372 173.146 175.510 0.013 0.000 1.536 209 N CA -1.929 51.147 53.050 0.045 0.000 0.877 209 N CB 1.095 39.606 38.487 0.041 0.000 1.190 209 N HN 0.105 nan 8.380 nan 0.000 0.492 210 P HA -0.063 nan 4.420 nan 0.000 0.226 210 P C 0.811 177.912 177.300 -0.332 0.000 1.153 210 P CA 0.769 63.687 63.100 -0.303 0.000 0.777 210 P CB 0.101 31.202 31.700 -0.997 0.000 0.794 211 Y N 0.020 120.192 120.300 -0.213 0.000 2.421 211 Y HA -0.059 4.492 4.550 0.000 0.000 0.292 211 Y C 2.525 178.382 175.900 -0.072 0.000 1.136 211 Y CA 0.578 58.583 58.100 -0.159 0.000 1.255 211 Y CB -1.190 37.190 38.460 -0.133 0.000 0.991 211 Y HN -0.180 nan 8.280 nan 0.000 0.552 212 L N -0.919 120.356 121.223 0.087 0.000 2.137 212 L HA -0.279 4.061 4.340 0.000 0.000 0.213 212 L C 2.016 178.932 176.870 0.077 0.000 1.085 212 L CA 1.051 55.935 54.840 0.075 0.000 0.760 212 L CB -0.779 41.313 42.059 0.054 0.000 0.893 212 L HN 0.152 nan 8.230 nan 0.000 0.434 213 V N 0.073 120.011 119.914 0.040 0.000 2.809 213 V HA -0.201 3.919 4.120 0.000 0.000 0.256 213 V C 2.167 178.281 176.094 0.033 0.000 1.080 213 V CA 1.805 64.131 62.300 0.044 0.000 1.102 213 V CB -0.585 31.243 31.823 0.010 0.000 0.705 213 V HN 0.648 nan 8.190 nan 0.000 0.475 214 E N -0.477 119.691 120.200 -0.053 0.000 2.481 214 E HA 0.001 4.351 4.350 0.000 0.000 0.198 214 E C 1.588 178.081 176.600 -0.178 0.000 1.027 214 E CA 0.110 56.358 56.400 -0.252 0.000 0.900 214 E CB 0.190 29.777 29.700 -0.189 0.000 0.993 214 E HN 0.648 nan 8.360 nan 0.000 0.482 215 Q N 0.064 119.942 119.800 0.131 0.000 2.322 215 Q HA 0.103 4.443 4.340 0.000 0.000 0.250 215 Q C -0.336 175.854 176.000 0.317 0.000 0.853 215 Q CA 0.115 56.052 55.803 0.224 0.000 0.951 215 Q CB 0.915 29.725 28.738 0.120 0.000 1.114 215 Q HN 0.053 nan 8.270 nan 0.000 0.523 216 D N 0.453 121.012 120.400 0.266 0.000 2.462 216 D HA 0.188 4.828 4.640 0.000 0.000 0.245 216 D C -2.210 174.069 176.300 -0.035 0.000 1.122 216 D CA -2.173 51.875 54.000 0.081 0.000 0.864 216 D CB 1.877 42.715 40.800 0.063 0.000 1.098 216 D HN -0.211 nan 8.370 nan 0.000 0.541 217 P HA -0.088 nan 4.420 nan 0.000 0.216 217 P C 1.085 178.350 177.300 -0.058 0.000 1.150 217 P CA 1.233 63.981 63.100 -0.587 0.000 0.837 217 P CB 0.301 31.619 31.700 -0.636 0.000 0.786 218 A N -0.714 122.107 122.820 0.002 0.000 1.933 218 A HA -0.143 4.177 4.320 0.000 0.000 0.218 218 A C 2.297 179.945 177.584 0.107 0.000 1.175 218 A CA 1.758 53.846 52.037 0.086 0.000 0.628 218 A CB -1.616 17.399 19.000 0.026 0.000 0.814 218 A HN 0.057 nan 8.150 nan 0.000 0.444 219 V N -0.388 119.564 119.914 0.064 0.000 2.407 219 V HA -0.146 3.974 4.120 0.000 0.000 0.245 219 V C 3.032 179.176 176.094 0.084 0.000 1.041 219 V CA 1.583 63.924 62.300 0.069 0.000 1.040 219 V CB -1.174 30.678 31.823 0.047 0.000 0.671 219 V HN 0.594 nan 8.190 nan 0.000 0.455 220 A N -0.733 122.130 122.820 0.073 0.000 1.917 220 A HA -0.279 4.041 4.320 0.000 0.000 0.219 220 A C 1.964 179.580 177.584 0.052 0.000 1.182 220 A CA 2.207 54.274 52.037 0.050 0.000 0.633 220 A CB -0.909 18.153 19.000 0.104 0.000 0.819 220 A HN 0.678 nan 8.150 nan 0.000 0.448 221 W N -0.103 121.271 121.300 0.122 0.000 2.381 221 W HA -0.047 4.613 4.660 0.000 0.000 0.301 221 W C 2.382 178.958 176.519 0.095 0.000 1.205 221 W CA 1.203 58.619 57.345 0.119 0.000 1.285 221 W CB 0.009 29.497 29.460 0.045 0.000 1.133 221 W HN 0.209 nan 8.180 nan 0.000 0.521 222 K N -0.208 120.371 120.400 0.299 0.000 2.103 222 K HA -0.180 4.140 4.320 0.000 0.000 0.207 222 K C 1.969 178.715 176.600 0.242 0.000 1.048 222 K CA 2.027 58.461 56.287 0.245 0.000 0.930 222 K CB -0.784 31.834 32.500 0.196 0.000 0.716 222 K HN 0.267 nan 8.250 nan 0.000 0.444 223 T N -1.647 113.020 114.554 0.189 0.000 2.833 223 T HA -0.090 4.261 4.350 0.000 0.000 0.269 223 T C 2.121 177.026 174.700 0.342 0.000 1.054 223 T CA 1.234 63.455 62.100 0.202 0.000 1.135 223 T CB -0.647 68.245 68.868 0.039 0.000 0.869 223 T HN 0.256 nan 8.240 nan 0.000 0.466 224 G N 1.743 110.726 108.800 0.305 0.000 2.421 224 G HA2 -0.039 3.921 3.960 0.000 0.000 0.216 224 G HA3 -0.039 3.921 3.960 0.000 0.000 0.216 224 G C 1.536 176.647 174.900 0.351 0.000 1.171 224 G CA 0.754 46.105 45.100 0.418 0.000 0.775 224 G HN 0.525 nan 8.290 nan 0.000 0.543 225 L N -1.151 120.091 121.223 0.032 0.000 2.141 225 L HA 0.008 4.348 4.340 0.000 0.000 0.209 225 L C 2.577 179.047 176.870 -0.667 0.000 1.094 225 L CA 0.982 55.531 54.840 -0.484 0.000 0.763 225 L CB -0.366 41.342 42.059 -0.585 0.000 0.908 225 L HN 0.484 nan 8.230 nan 0.000 0.437 226 W N 0.225 121.206 121.300 -0.531 0.000 2.335 226 W HA -0.319 4.341 4.660 0.001 0.000 0.311 226 W C 2.596 179.025 176.519 -0.149 0.000 1.213 226 W CA 1.684 58.806 57.345 -0.371 0.000 1.274 226 W CB -0.614 28.838 29.460 -0.014 0.000 1.148 226 W HN 0.109 nan 8.180 nan 0.000 0.498 227 Y N -0.311 119.846 120.300 -0.239 0.000 2.133 227 Y HA -0.269 4.281 4.550 0.000 0.000 0.287 227 Y C 2.553 178.273 175.900 -0.299 0.000 1.134 227 Y CA 2.607 60.430 58.100 -0.461 0.000 1.133 227 Y CB -1.234 37.214 38.460 -0.021 0.000 0.987 227 Y HN 0.159 nan 8.280 nan 0.000 0.502 228 W N 1.338 122.606 121.300 -0.053 0.000 2.350 228 W HA -0.230 4.430 4.660 0.000 0.000 0.289 228 W C 0.865 177.275 176.519 -0.182 0.000 1.215 228 W CA 1.968 59.301 57.345 -0.021 0.000 1.236 228 W CB -0.232 29.243 29.460 0.025 0.000 1.130 228 W HN 0.252 nan 8.180 nan 0.000 0.541 229 N N -0.736 117.820 118.700 -0.240 0.000 2.236 229 N HA -0.056 4.684 4.740 0.000 0.000 0.196 229 N C 1.281 176.641 175.510 -0.250 0.000 1.114 229 N CA 1.178 54.095 53.050 -0.222 0.000 0.859 229 N CB 0.591 38.932 38.487 -0.244 0.000 0.982 229 N HN 0.131 nan 8.380 nan 0.000 0.493 230 S N -1.374 114.053 115.700 -0.455 0.000 2.648 230 S HA 0.189 4.659 4.470 0.000 0.000 0.270 230 S C 0.210 174.495 174.600 -0.524 0.000 1.080 230 S CA -0.399 57.562 58.200 -0.399 0.000 1.159 230 S CB 0.714 63.691 63.200 -0.372 0.000 1.091 230 S HN -0.134 nan 8.310 nan 0.000 0.605 231 Q N 1.840 121.159 119.800 -0.802 0.000 2.256 231 Q HA 0.509 4.850 4.340 0.000 0.000 0.257 231 Q C -0.307 175.312 176.000 -0.635 0.000 0.936 231 Q CA -0.386 54.916 55.803 -0.835 0.000 0.903 231 Q CB 1.485 29.329 28.738 -1.490 0.000 1.263 231 Q HN 0.208 nan 8.270 nan 0.000 0.440 232 N N 1.021 119.480 118.700 -0.402 0.000 2.368 232 N HA 0.025 4.765 4.740 0.000 0.000 0.176 232 N C 0.993 176.385 175.510 -0.196 0.000 1.021 232 N CA 1.009 53.900 53.050 -0.265 0.000 0.888 232 N CB 0.045 38.428 38.487 -0.173 0.000 0.995 232 N HN 0.834 nan 8.380 nan 0.000 0.437 233 G N 1.154 109.855 108.800 -0.164 0.000 2.574 233 G HA2 -0.270 3.690 3.960 0.000 0.000 0.282 233 G HA3 -0.270 3.690 3.960 0.000 0.000 0.282 233 G C -1.714 173.180 174.900 -0.010 0.000 1.257 233 G CA 0.256 45.361 45.100 0.008 0.000 0.956 233 G HN 0.219 nan 8.290 nan 0.000 0.560 234 P HA 0.165 nan 4.420 nan 0.000 0.231 234 P C 1.249 178.528 177.300 -0.034 0.000 1.158 234 P CA 1.933 65.029 63.100 -0.006 0.000 0.763 234 P CB -0.233 31.476 31.700 0.014 0.000 0.805 235 G N -0.689 108.078 108.800 -0.055 0.000 2.849 235 G HA2 0.355 4.315 3.960 0.000 0.000 0.174 235 G HA3 0.355 4.315 3.960 0.000 0.000 0.174 235 G C 0.492 175.342 174.900 -0.083 0.000 1.370 235 G CA 0.428 45.484 45.100 -0.074 0.000 1.040 235 G HN 0.120 nan 8.290 nan 0.000 0.582 236 T N -2.869 111.629 114.554 -0.093 0.000 3.058 236 T HA 0.389 4.739 4.350 0.000 0.000 0.278 236 T C 0.433 175.072 174.700 -0.101 0.000 0.974 236 T CA 0.439 62.487 62.100 -0.087 0.000 0.893 236 T CB -0.352 68.474 68.868 -0.069 0.000 1.138 236 T HN 0.757 nan 8.240 nan 0.000 0.529 237 M N 0.326 119.847 119.600 -0.131 0.000 2.644 237 M HA 0.609 5.089 4.480 0.000 0.000 0.273 237 M C -0.985 175.189 176.300 -0.210 0.000 1.253 237 M CA -0.916 54.296 55.300 -0.145 0.000 0.852 237 M CB 1.602 34.128 32.600 -0.125 0.000 1.708 237 M HN -0.004 nan 8.290 nan 0.000 0.471 238 T N -1.371 113.050 114.554 -0.222 0.000 2.919 238 T HA 0.366 4.716 4.350 0.000 0.000 0.302 238 T C -2.246 172.218 174.700 -0.394 0.000 1.031 238 T CA -1.094 60.817 62.100 -0.315 0.000 1.127 238 T CB 0.423 69.143 68.868 -0.247 0.000 0.952 238 T HN 0.548 nan 8.240 nan 0.000 0.540 239 P HA -0.219 nan 4.420 nan 0.000 0.217 239 P C 1.300 178.157 177.300 -0.737 0.000 1.151 239 P CA 1.496 64.008 63.100 -0.981 0.000 0.849 239 P CB -0.124 30.364 31.700 -2.020 0.000 0.787 240 H N -0.231 118.429 119.070 -0.682 0.000 2.289 240 H HA -0.144 4.412 4.556 0.001 0.000 0.296 240 H C 1.765 177.080 175.328 -0.021 0.000 1.091 240 H CA 2.175 58.176 56.048 -0.079 0.000 1.274 240 H CB -0.709 29.081 29.762 0.046 0.000 1.364 240 H HN -0.010 nan 8.280 nan 0.000 0.490 241 N N 0.272 118.860 118.700 -0.187 0.000 2.244 241 N HA -0.084 4.657 4.740 0.000 0.000 0.183 241 N C 2.008 177.421 175.510 -0.161 0.000 1.016 241 N CA 1.100 54.031 53.050 -0.199 0.000 0.866 241 N CB -0.651 37.776 38.487 -0.099 0.000 0.980 241 N HN 0.544 nan 8.380 nan 0.000 0.430 242 A N 1.529 124.248 122.820 -0.168 0.000 1.917 242 A HA -0.138 4.182 4.320 0.000 0.000 0.219 242 A C 2.091 179.639 177.584 -0.061 0.000 1.182 242 A CA 1.133 53.094 52.037 -0.127 0.000 0.633 242 A CB -0.415 18.475 19.000 -0.183 0.000 0.819 242 A HN 0.143 nan 8.150 nan 0.000 0.448 243 I N -0.808 119.746 120.570 -0.028 0.000 2.333 243 I HA -0.097 4.073 4.170 0.000 0.000 0.246 243 I C 2.494 178.617 176.117 0.010 0.000 1.106 243 I CA 0.885 62.225 61.300 0.067 0.000 1.411 243 I CB -1.252 36.876 38.000 0.214 0.000 1.082 243 I HN 0.129 nan 8.210 nan 0.000 0.420 244 V N 1.863 121.720 119.914 -0.095 0.000 2.343 244 V HA -0.215 3.905 4.120 0.000 0.000 0.247 244 V C 1.796 177.849 176.094 -0.067 0.000 1.051 244 V CA 1.614 63.838 62.300 -0.125 0.000 1.036 244 V CB -0.654 30.957 31.823 -0.353 0.000 0.654 244 V HN 0.441 nan 8.190 nan 0.000 0.451 245 N N 0.409 119.066 118.700 -0.072 0.000 2.461 245 N HA -0.019 4.721 4.740 0.000 0.000 0.188 245 N C 0.724 176.224 175.510 -0.017 0.000 1.134 245 N CA 0.354 53.381 53.050 -0.039 0.000 0.878 245 N CB -0.616 37.844 38.487 -0.045 0.000 0.972 245 N HN 0.553 nan 8.380 nan 0.000 0.456 246 N N -0.180 118.519 118.700 -0.003 0.000 2.740 246 N HA -0.240 4.501 4.740 0.000 0.000 0.248 246 N C 0.434 175.953 175.510 0.016 0.000 1.062 246 N CA 0.603 53.668 53.050 0.024 0.000 0.704 246 N CB -1.029 37.475 38.487 0.029 0.000 0.968 246 N HN 0.353 nan 8.380 nan 0.000 0.547 247 A N -0.187 122.632 122.820 -0.003 0.000 2.178 247 A HA 0.559 4.879 4.320 0.000 0.000 0.211 247 A C 1.241 178.825 177.584 0.001 0.000 1.157 247 A CA 1.199 53.230 52.037 -0.011 0.000 0.780 247 A CB -0.066 18.911 19.000 -0.039 0.000 0.828 247 A HN 1.548 nan 8.150 nan 0.000 0.476 248 G N -2.335 106.480 108.800 0.025 0.000 2.697 248 G HA2 0.003 3.963 3.960 0.000 0.000 0.684 248 G HA3 0.003 3.963 3.960 0.000 0.000 0.684 248 G C 0.000 174.922 174.900 0.035 0.000 1.274 248 G CA -0.143 44.995 45.100 0.062 0.000 0.806 248 G HN 0.696 nan 8.290 nan 0.000 0.644 249 F N 2.182 122.086 119.950 -0.077 0.000 2.225 249 F HA -0.069 4.458 4.527 0.000 0.000 0.302 249 F C 2.341 178.051 175.800 -0.151 0.000 1.068 249 F CA 3.268 61.127 58.000 -0.235 0.000 1.327 249 F CB -0.213 38.476 39.000 -0.518 0.000 1.043 249 F HN 0.761 nan 8.300 nan 0.000 0.506 250 G N -0.019 108.716 108.800 -0.107 0.000 2.469 250 G HA2 -0.282 3.678 3.960 0.000 0.000 0.219 250 G HA3 -0.282 3.678 3.960 0.000 0.000 0.219 250 G C 1.545 176.313 174.900 -0.221 0.000 1.150 250 G CA 0.966 45.978 45.100 -0.147 0.000 0.763 250 G HN 0.368 nan 8.290 nan 0.000 0.561 251 E N 0.535 120.618 120.200 -0.195 0.000 2.150 251 E HA -0.129 4.221 4.350 0.000 0.000 0.193 251 E C 2.907 179.339 176.600 -0.281 0.000 0.985 251 E CA 1.520 57.802 56.400 -0.198 0.000 0.814 251 E CB -0.796 28.809 29.700 -0.157 0.000 0.752 251 E HN 0.644 nan 8.360 nan 0.000 0.466 252 T N -0.459 113.851 114.554 -0.407 0.000 2.746 252 T HA -0.107 4.243 4.350 0.000 0.000 0.267 252 T C 2.161 176.638 174.700 -0.372 0.000 1.039 252 T CA 1.025 62.843 62.100 -0.470 0.000 1.142 252 T CB -0.450 68.094 68.868 -0.540 0.000 0.866 252 T HN 0.092 nan 8.240 nan 0.000 0.444 253 I N 0.797 121.094 120.570 -0.455 0.000 2.252 253 I HA -0.080 4.090 4.170 0.000 0.000 0.245 253 I C 3.173 179.199 176.117 -0.151 0.000 1.102 253 I CA 1.361 62.491 61.300 -0.285 0.000 1.385 253 I CB -0.468 37.368 38.000 -0.274 0.000 1.064 253 I HN 0.200 nan 8.210 nan 0.000 0.414 254 R N 0.820 121.231 120.500 -0.150 0.000 2.091 254 R HA -0.143 4.197 4.340 0.000 0.000 0.238 254 R C 2.234 178.496 176.300 -0.063 0.000 1.136 254 R CA 1.826 57.871 56.100 -0.090 0.000 0.959 254 R CB -0.064 30.180 30.300 -0.093 0.000 0.856 254 R HN 0.216 nan 8.270 nan 0.000 0.437 255 S N -0.149 115.496 115.700 -0.091 0.000 2.561 255 S HA 0.063 4.533 4.470 0.000 0.000 0.225 255 S C 1.553 176.211 174.600 0.098 0.000 0.977 255 S CA 0.471 58.641 58.200 -0.050 0.000 0.926 255 S CB 0.140 63.249 63.200 -0.152 0.000 0.769 255 S HN 0.303 nan 8.310 nan 0.000 0.533 256 I N 0.436 121.049 120.570 0.070 0.000 3.039 256 I HA 0.177 4.347 4.170 0.000 0.000 0.270 256 I C 0.969 177.128 176.117 0.070 0.000 1.150 256 I CA 0.498 61.862 61.300 0.106 0.000 1.448 256 I CB 0.318 38.349 38.000 0.052 0.000 1.197 256 I HN 0.141 nan 8.210 nan 0.000 0.450 257 N N -0.105 118.622 118.700 0.045 0.000 2.498 257 N HA 0.122 4.862 4.740 0.000 0.000 0.272 257 N C 0.718 176.251 175.510 0.038 0.000 1.534 257 N CA 0.309 53.396 53.050 0.062 0.000 0.873 257 N CB 0.349 38.881 38.487 0.075 0.000 1.415 257 N HN 0.096 nan 8.380 nan 0.000 0.496 258 G N -0.249 108.562 108.800 0.018 0.000 2.422 258 G HA2 -0.077 3.883 3.960 0.000 0.000 0.218 258 G HA3 -0.077 3.883 3.960 0.000 0.000 0.218 258 G C 1.438 176.344 174.900 0.010 0.000 1.140 258 G CA 0.842 45.940 45.100 -0.002 0.000 0.775 258 G HN 0.391 nan 8.290 nan 0.000 0.545 259 A N 0.358 123.192 122.820 0.023 0.000 1.972 259 A HA 0.145 4.465 4.320 0.000 0.000 0.219 259 A C 2.341 179.944 177.584 0.032 0.000 1.169 259 A CA 1.089 53.139 52.037 0.023 0.000 0.635 259 A CB -0.240 18.776 19.000 0.027 0.000 0.810 259 A HN 0.373 nan 8.150 nan 0.000 0.446 260 L N -1.650 119.601 121.223 0.046 0.000 2.298 260 L HA 0.008 4.349 4.340 0.000 0.000 0.209 260 L C 2.359 179.252 176.870 0.038 0.000 1.084 260 L CA 0.911 55.781 54.840 0.049 0.000 0.816 260 L CB -0.253 41.849 42.059 0.072 0.000 0.967 260 L HN 0.409 nan 8.230 nan 0.000 0.460 261 E N -1.001 119.218 120.200 0.032 0.000 2.201 261 E HA 0.035 4.385 4.350 0.000 0.000 0.193 261 E C 0.744 177.350 176.600 0.010 0.000 0.957 261 E CA 0.030 56.444 56.400 0.023 0.000 0.858 261 E CB 0.330 30.040 29.700 0.016 0.000 0.816 261 E HN 0.369 nan 8.360 nan 0.000 0.475 262 c N 1.596 120.197 118.600 0.002 0.000 2.470 262 c HA 0.152 4.723 4.570 0.000 0.000 0.350 262 c C 0.762 174.853 174.090 0.001 0.000 1.341 262 c CA -0.646 55.680 56.329 -0.005 0.000 2.440 262 c CB 0.014 42.514 42.510 -0.017 0.000 2.295 262 c HN 0.536 nan 8.230 nan 0.000 0.645 263 N N 0.362 119.061 118.700 -0.001 0.000 2.758 263 N HA -0.193 4.547 4.740 0.000 0.000 0.248 263 N C 0.753 176.266 175.510 0.005 0.000 1.076 263 N CA 1.297 54.348 53.050 0.001 0.000 0.696 263 N CB -1.497 36.990 38.487 -0.001 0.000 0.979 263 N HN 1.464 nan 8.380 nan 0.000 0.550 264 G N -1.665 107.140 108.800 0.008 0.000 2.234 264 G HA2 -0.346 3.614 3.960 0.000 0.000 0.260 264 G HA3 -0.346 3.614 3.960 0.000 0.000 0.260 264 G C 1.253 176.161 174.900 0.014 0.000 0.987 264 G CA 0.938 46.044 45.100 0.011 0.000 0.625 264 G HN 0.856 nan 8.290 nan 0.000 0.532 265 G N 0.153 108.962 108.800 0.015 0.000 2.469 265 G HA2 -0.027 3.933 3.960 0.000 0.000 0.219 265 G HA3 -0.027 3.933 3.960 0.000 0.000 0.219 265 G C 0.810 175.724 174.900 0.024 0.000 1.150 265 G CA 1.621 46.733 45.100 0.020 0.000 0.763 265 G HN 1.083 nan 8.290 nan 0.000 0.561 266 N N -0.768 117.947 118.700 0.025 0.000 2.785 266 N HA 0.230 4.971 4.740 0.000 0.000 0.224 266 N C -2.311 173.216 175.510 0.028 0.000 1.448 266 N CA -1.190 51.878 53.050 0.030 0.000 0.748 266 N CB 1.397 39.909 38.487 0.041 0.000 1.385 266 N HN -0.125 nan 8.380 nan 0.000 0.538 267 P HA -0.008 nan 4.420 nan 0.000 0.218 267 P C 1.176 178.494 177.300 0.030 0.000 1.149 267 P CA 0.919 64.034 63.100 0.025 0.000 0.817 267 P CB 0.381 32.094 31.700 0.023 0.000 0.785 268 A N 0.021 122.861 122.820 0.034 0.000 1.865 268 A HA -0.246 4.074 4.320 0.000 0.000 0.217 268 A C 2.301 179.915 177.584 0.051 0.000 1.191 268 A CA 1.572 53.634 52.037 0.041 0.000 0.623 268 A CB -1.318 17.707 19.000 0.042 0.000 0.826 268 A HN 0.110 nan 8.150 nan 0.000 0.444 269 Q N -0.468 119.365 119.800 0.056 0.000 2.172 269 Q HA -0.055 4.285 4.340 0.000 0.000 0.200 269 Q C 2.322 178.311 176.000 -0.019 0.000 0.964 269 Q CA 1.248 57.089 55.803 0.063 0.000 0.855 269 Q CB -0.525 28.277 28.738 0.107 0.000 0.918 269 Q HN 0.494 nan 8.270 nan 0.000 0.444 270 V N 1.199 121.112 119.914 -0.003 0.000 2.287 270 V HA -0.290 3.830 4.120 0.000 0.000 0.248 270 V C 2.409 178.524 176.094 0.034 0.000 1.053 270 V CA 2.134 64.433 62.300 -0.001 0.000 1.027 270 V CB -0.474 31.358 31.823 0.015 0.000 0.646 270 V HN 0.312 nan 8.190 nan 0.000 0.447 271 Q N -0.110 119.714 119.800 0.040 0.000 2.167 271 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 271 Q C 2.418 178.446 176.000 0.047 0.000 0.970 271 Q CA 1.981 57.815 55.803 0.051 0.000 0.855 271 Q CB -0.544 28.219 28.738 0.042 0.000 0.911 271 Q HN 0.603 nan 8.270 nan 0.000 0.438 272 S N -0.387 115.339 115.700 0.044 0.000 2.356 272 S HA -0.182 4.288 4.470 0.000 0.000 0.223 272 S C 1.867 176.490 174.600 0.039 0.000 1.032 272 S CA 1.325 59.566 58.200 0.067 0.000 1.005 272 S CB -0.123 63.176 63.200 0.165 0.000 0.867 272 S HN 0.482 nan 8.310 nan 0.000 0.449 273 R N 0.228 120.697 120.500 -0.051 0.000 2.083 273 R HA -0.008 4.332 4.340 0.000 0.000 0.237 273 R C 2.352 178.735 176.300 0.138 0.000 1.137 273 R CA 1.856 57.960 56.100 0.005 0.000 0.951 273 R CB -0.599 29.689 30.300 -0.019 0.000 0.851 273 R HN 0.466 nan 8.270 nan 0.000 0.434 274 I N 1.404 122.074 120.570 0.167 0.000 2.226 274 I HA -0.294 3.876 4.170 0.000 0.000 0.245 274 I C 1.651 177.765 176.117 -0.006 0.000 1.100 274 I CA 1.120 62.475 61.300 0.092 0.000 1.374 274 I CB -0.330 37.754 38.000 0.141 0.000 1.057 274 I HN 0.181 nan 8.210 nan 0.000 0.413 275 N N 0.806 119.504 118.700 -0.004 0.000 2.166 275 N HA -0.219 4.521 4.740 0.000 0.000 0.186 275 N C 1.819 177.269 175.510 -0.100 0.000 1.019 275 N CA 1.218 54.245 53.050 -0.039 0.000 0.856 275 N CB -0.283 38.195 38.487 -0.015 0.000 0.993 275 N HN 0.248 nan 8.380 nan 0.000 0.426 276 K N 0.324 120.641 120.400 -0.138 0.000 2.137 276 K HA 0.051 4.372 4.320 0.000 0.000 0.202 276 K C 1.752 178.093 176.600 -0.432 0.000 1.052 276 K CA 0.308 56.397 56.287 -0.330 0.000 0.961 276 K CB -0.527 31.749 32.500 -0.374 0.000 0.741 276 K HN 0.027 nan 8.250 nan 0.000 0.452 277 F N 1.467 121.136 119.950 -0.469 0.000 2.095 277 F HA -0.189 4.338 4.527 0.000 0.000 0.298 277 F C 1.695 177.324 175.800 -0.285 0.000 1.104 277 F CA 2.114 59.820 58.000 -0.489 0.000 1.232 277 F CB -0.924 37.431 39.000 -1.074 0.000 0.987 277 F HN 0.030 nan 8.300 nan 0.000 0.475 278 T N 0.500 114.811 114.554 -0.405 0.000 2.720 278 T HA -0.244 4.106 4.350 0.000 0.000 0.268 278 T C 1.875 176.434 174.700 -0.236 0.000 1.037 278 T CA 1.839 63.702 62.100 -0.396 0.000 1.144 278 T CB -0.384 68.359 68.868 -0.208 0.000 0.864 278 T HN 0.421 nan 8.240 nan 0.000 0.444 279 Q N -0.298 119.428 119.800 -0.124 0.000 2.124 279 Q HA -0.063 4.277 4.340 0.000 0.000 0.202 279 Q C 2.016 178.083 176.000 0.111 0.000 0.977 279 Q CA 1.213 57.013 55.803 -0.004 0.000 0.850 279 Q CB -0.237 28.533 28.738 0.052 0.000 0.901 279 Q HN 0.434 nan 8.270 nan 0.000 0.429 280 F N 0.566 120.398 119.950 -0.197 0.000 2.206 280 F HA -0.128 4.399 4.527 0.000 0.000 0.298 280 F C 2.763 178.447 175.800 -0.192 0.000 1.090 280 F CA 1.496 59.399 58.000 -0.162 0.000 1.323 280 F CB -1.203 37.745 39.000 -0.086 0.000 1.028 280 F HN 0.170 nan 8.300 nan 0.000 0.492 281 T N -2.301 112.161 114.554 -0.154 0.000 2.788 281 T HA -0.188 4.162 4.350 0.000 0.000 0.268 281 T C 1.769 176.383 174.700 -0.143 0.000 1.044 281 T CA 1.052 63.015 62.100 -0.229 0.000 1.139 281 T CB -0.301 68.295 68.868 -0.454 0.000 0.867 281 T HN 0.120 nan 8.240 nan 0.000 0.454 282 Q N 0.933 120.659 119.800 -0.123 0.000 2.079 282 Q HA 0.167 4.507 4.340 0.000 0.000 0.200 282 Q C 2.487 178.441 176.000 -0.076 0.000 0.974 282 Q CA 0.995 56.745 55.803 -0.089 0.000 0.840 282 Q CB -0.612 28.081 28.738 -0.075 0.000 0.898 282 Q HN 0.592 nan 8.270 nan 0.000 0.430 283 I N 0.431 120.954 120.570 -0.078 0.000 2.264 283 I HA -0.260 3.910 4.170 0.000 0.000 0.248 283 I C 1.876 177.933 176.117 -0.100 0.000 1.111 283 I CA 1.055 62.292 61.300 -0.103 0.000 1.382 283 I CB -0.091 37.806 38.000 -0.172 0.000 1.060 283 I HN 0.122 nan 8.210 nan 0.000 0.418 284 L N 0.030 121.195 121.223 -0.096 0.000 2.567 284 L HA 0.206 4.546 4.340 0.000 0.000 0.225 284 L C 1.246 178.073 176.870 -0.072 0.000 1.119 284 L CA 0.389 55.177 54.840 -0.088 0.000 0.871 284 L CB -0.374 41.636 42.059 -0.082 0.000 1.036 284 L HN 0.456 nan 8.230 nan 0.000 0.459 285 G N 1.116 109.875 108.800 -0.069 0.000 2.256 285 G HA2 -0.254 3.706 3.960 0.000 0.000 0.272 285 G HA3 -0.254 3.706 3.960 0.000 0.000 0.272 285 G C 0.109 174.977 174.900 -0.053 0.000 1.076 285 G CA 0.594 45.659 45.100 -0.058 0.000 0.882 285 G HN 0.309 nan 8.290 nan 0.000 0.497 286 T N -1.124 113.392 114.554 -0.063 0.000 2.773 286 T HA 0.851 5.201 4.350 0.000 0.000 0.278 286 T C 0.763 175.419 174.700 -0.073 0.000 1.011 286 T CA 0.779 62.848 62.100 -0.051 0.000 1.014 286 T CB 1.538 70.386 68.868 -0.033 0.000 1.293 286 T HN 1.069 nan 8.240 nan 0.000 0.554 287 T N -1.341 113.181 114.554 -0.053 0.000 2.948 287 T HA 0.431 4.782 4.350 0.000 0.000 0.285 287 T C 1.451 176.106 174.700 -0.075 0.000 1.019 287 T CA 0.143 62.205 62.100 -0.064 0.000 1.013 287 T CB 0.981 69.837 68.868 -0.020 0.000 1.117 287 T HN 0.724 nan 8.240 nan 0.000 0.533 288 T N -2.105 112.395 114.554 -0.089 0.000 3.014 288 T HA 0.439 4.790 4.350 0.000 0.000 0.263 288 T C 1.414 176.241 174.700 0.211 0.000 1.078 288 T CA 0.604 62.668 62.100 -0.061 0.000 1.135 288 T CB -1.150 67.678 68.868 -0.066 0.000 0.895 288 T HN 1.907 nan 8.240 nan 0.000 0.480 289 G N 2.324 111.201 108.800 0.129 0.000 2.782 289 G HA2 -0.012 3.948 3.960 0.000 0.000 0.228 289 G HA3 -0.012 3.948 3.960 0.000 0.000 0.228 289 G C -2.804 172.184 174.900 0.146 0.000 1.372 289 G CA -0.469 44.716 45.100 0.143 0.000 0.862 289 G HN 0.595 nan 8.290 nan 0.000 0.547 290 P HA 0.338 nan 4.420 nan 0.000 0.297 290 P C 0.166 177.537 177.300 0.119 0.000 1.307 290 P CA -0.233 62.928 63.100 0.101 0.000 0.773 290 P CB 0.180 31.922 31.700 0.069 0.000 1.265 291 N N -0.982 117.771 118.700 0.089 0.000 2.689 291 N HA -0.171 4.569 4.740 0.000 0.000 0.263 291 N C 0.779 176.359 175.510 0.116 0.000 0.987 291 N CA -0.122 52.976 53.050 0.079 0.000 0.782 291 N CB -1.272 37.243 38.487 0.047 0.000 0.903 291 N HN 0.348 nan 8.380 nan 0.000 0.547 292 L N -1.702 119.615 121.223 0.157 0.000 2.275 292 L HA -0.019 4.321 4.340 0.000 0.000 0.215 292 L C 1.466 178.465 176.870 0.215 0.000 1.119 292 L CA 0.741 55.731 54.840 0.250 0.000 0.790 292 L CB -0.139 42.066 42.059 0.243 0.000 0.919 292 L HN 0.373 nan 8.230 nan 0.000 0.443 293 S N -1.677 114.092 115.700 0.115 0.000 2.766 293 S HA 0.652 5.122 4.470 0.000 0.000 0.307 293 S C -0.419 174.196 174.600 0.025 0.000 1.121 293 S CA -0.560 57.684 58.200 0.074 0.000 0.980 293 S CB 1.696 64.933 63.200 0.062 0.000 1.159 293 S HN 0.373 nan 8.310 nan 0.000 0.546 294 c N 0.000 118.605 118.600 0.009 0.000 2.653 294 c HA 0.000 4.570 4.570 0.000 0.000 0.325 294 c CA 0.000 56.322 56.329 -0.012 0.000 1.963 294 c CB 0.000 42.486 42.510 -0.040 0.000 2.134 294 c HN 0.000 nan 8.230 nan 0.000 0.568