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 2qgx_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVQATDRLMK ELRDIYRSQS FKGGNYAVEL VNDSLYDWNV KLLKVXXDSA DATA SEQUENCE LHNDLQILKE KEGADFILLN FSFKDNFPFD PPFVRVVSPV LSGGYVLGGG DATA SEQUENCE AICMELLTKQ GWSSAYSIES VIMQISATLV KGKARVQFGA NKSQYSLTRA DATA SEQUENCE QQSYKSLV 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.687 174.600 0.144 0.000 1.055 2 S CA 0.000 58.281 58.200 0.136 0.000 1.107 2 S CB 0.000 63.301 63.200 0.168 0.000 0.593 3 V N 4.495 124.473 119.914 0.106 0.000 2.535 3 V HA -0.039 4.076 4.120 -0.008 0.000 0.246 3 V C 2.479 178.621 176.094 0.080 0.000 1.045 3 V CA 1.667 64.019 62.300 0.087 0.000 1.058 3 V CB -0.532 31.328 31.823 0.062 0.000 0.689 3 V HN 0.853 nan 8.190 nan 0.000 0.461 4 Q N 0.175 120.025 119.800 0.083 0.000 2.046 4 Q HA -0.125 4.211 4.340 -0.008 0.000 0.200 4 Q C 2.471 178.508 176.000 0.062 0.000 0.975 4 Q CA 1.732 57.570 55.803 0.059 0.000 0.836 4 Q CB -0.376 28.398 28.738 0.059 0.000 0.896 4 Q HN 0.631 nan 8.270 nan 0.000 0.428 5 A N 0.559 123.451 122.820 0.121 0.000 1.933 5 A HA -0.171 4.144 4.320 -0.008 0.000 0.218 5 A C 2.229 179.865 177.584 0.086 0.000 1.175 5 A CA 1.872 54.002 52.037 0.154 0.000 0.628 5 A CB -0.778 18.399 19.000 0.295 0.000 0.814 5 A HN 0.309 nan 8.150 nan 0.000 0.444 6 T N -0.478 114.138 114.554 0.103 0.000 2.737 6 T HA -0.120 4.225 4.350 -0.008 0.000 0.265 6 T C 1.717 176.415 174.700 -0.004 0.000 1.038 6 T CA 1.642 63.760 62.100 0.031 0.000 1.144 6 T CB -0.367 68.575 68.868 0.123 0.000 0.866 6 T HN 0.653 nan 8.240 nan 0.000 0.434 7 D N 0.617 121.030 120.400 0.022 0.000 2.097 7 D HA -0.109 4.527 4.640 -0.008 0.000 0.197 7 D C 2.300 178.598 176.300 -0.003 0.000 0.984 7 D CA 0.927 54.933 54.000 0.009 0.000 0.826 7 D CB -0.073 40.736 40.800 0.014 0.000 0.973 7 D HN 0.055 nan 8.370 nan 0.000 0.460 8 R N 0.246 120.745 120.500 -0.001 0.000 2.096 8 R HA -0.078 4.258 4.340 -0.008 0.000 0.240 8 R C 2.293 178.599 176.300 0.010 0.000 1.139 8 R CA 1.368 57.468 56.100 0.001 0.000 0.952 8 R CB -0.957 29.336 30.300 -0.011 0.000 0.854 8 R HN 0.317 nan 8.270 nan 0.000 0.436 9 L N -0.471 120.733 121.223 -0.032 0.000 2.046 9 L HA -0.144 4.191 4.340 -0.008 0.000 0.208 9 L C 2.569 179.424 176.870 -0.024 0.000 1.077 9 L CA 1.654 56.413 54.840 -0.136 0.000 0.747 9 L CB -0.271 41.585 42.059 -0.339 0.000 0.896 9 L HN 0.313 nan 8.230 nan 0.000 0.432 10 M N -0.753 118.832 119.600 -0.026 0.000 2.175 10 M HA -0.236 4.239 4.480 -0.008 0.000 0.264 10 M C 2.352 178.645 176.300 -0.013 0.000 1.063 10 M CA 1.547 56.840 55.300 -0.013 0.000 1.119 10 M CB -0.296 32.300 32.600 -0.008 0.000 1.377 10 M HN 0.143 nan 8.290 nan 0.000 0.415 11 K N 0.466 120.862 120.400 -0.008 0.000 2.032 11 K HA -0.195 4.121 4.320 -0.008 0.000 0.209 11 K C 1.780 178.374 176.600 -0.010 0.000 1.048 11 K CA 1.378 57.660 56.287 -0.008 0.000 0.927 11 K CB 0.046 32.542 32.500 -0.006 0.000 0.712 11 K HN 0.190 nan 8.250 nan 0.000 0.441 12 E N 1.129 121.335 120.200 0.010 0.000 2.038 12 E HA -0.222 4.123 4.350 -0.008 0.000 0.195 12 E C 2.107 178.697 176.600 -0.017 0.000 1.000 12 E CA 1.005 57.425 56.400 0.033 0.000 0.803 12 E CB -0.395 29.341 29.700 0.059 0.000 0.750 12 E HN 0.383 nan 8.360 nan 0.000 0.448 13 L N 0.806 121.998 121.223 -0.052 0.000 2.131 13 L HA -0.183 4.152 4.340 -0.008 0.000 0.210 13 L C 2.518 179.070 176.870 -0.530 0.000 1.092 13 L CA 1.084 55.649 54.840 -0.459 0.000 0.759 13 L CB -0.062 41.655 42.059 -0.570 0.000 0.903 13 L HN 0.080 nan 8.230 nan 0.000 0.435 14 R N -0.184 120.207 120.500 -0.181 0.000 2.115 14 R HA -0.125 4.210 4.340 -0.008 0.000 0.230 14 R C 1.657 177.927 176.300 -0.050 0.000 1.111 14 R CA 1.187 57.270 56.100 -0.029 0.000 0.976 14 R CB -0.450 29.857 30.300 0.011 0.000 0.870 14 R HN 0.474 nan 8.270 nan 0.000 0.445 15 D N 0.873 121.227 120.400 -0.077 0.000 2.077 15 D HA -0.111 4.524 4.640 -0.008 0.000 0.196 15 D C 1.955 178.210 176.300 -0.075 0.000 0.986 15 D CA 0.857 54.830 54.000 -0.044 0.000 0.829 15 D CB -0.336 40.454 40.800 -0.017 0.000 0.983 15 D HN 0.012 nan 8.370 nan 0.000 0.453 16 I N 0.686 121.157 120.570 -0.165 0.000 2.185 16 I HA -0.304 3.861 4.170 -0.008 0.000 0.246 16 I C 2.100 177.983 176.117 -0.390 0.000 1.088 16 I CA 1.149 62.324 61.300 -0.209 0.000 1.347 16 I CB -0.535 37.273 38.000 -0.321 0.000 1.041 16 I HN 0.051 nan 8.210 nan 0.000 0.415 17 Y N 0.263 120.284 120.300 -0.464 0.000 2.352 17 Y HA -0.105 4.440 4.550 -0.008 0.000 0.292 17 Y C 2.038 177.841 175.900 -0.162 0.000 1.136 17 Y CA 1.038 58.811 58.100 -0.545 0.000 1.227 17 Y CB -0.502 37.730 38.460 -0.380 0.000 0.991 17 Y HN 0.133 nan 8.280 nan 0.000 0.545 18 R N -0.033 120.504 120.500 0.063 0.000 2.552 18 R HA 0.184 4.519 4.340 -0.008 0.000 0.314 18 R C 0.123 176.470 176.300 0.078 0.000 1.041 18 R CA -0.000 56.145 56.100 0.075 0.000 1.076 18 R CB 0.274 30.604 30.300 0.049 0.000 1.290 18 R HN 0.081 nan 8.270 nan 0.000 0.563 19 S N -0.596 115.166 115.700 0.103 0.000 2.508 19 S HA 0.154 4.620 4.470 -0.008 0.000 0.284 19 S C 0.959 175.640 174.600 0.134 0.000 1.192 19 S CA -0.881 57.390 58.200 0.118 0.000 1.070 19 S CB 1.941 65.231 63.200 0.149 0.000 1.004 19 S HN 0.019 nan 8.310 nan 0.000 0.493 20 Q N 2.245 122.104 119.800 0.098 0.000 2.291 20 Q HA -0.058 4.277 4.340 -0.008 0.000 0.206 20 Q C 1.966 178.010 176.000 0.073 0.000 0.976 20 Q CA 1.399 57.246 55.803 0.073 0.000 0.875 20 Q CB -0.730 28.041 28.738 0.055 0.000 0.927 20 Q HN 0.850 nan 8.270 nan 0.000 0.450 21 S N 0.538 116.312 115.700 0.123 0.000 2.368 21 S HA -0.102 4.364 4.470 -0.008 0.000 0.225 21 S C 1.550 176.150 174.600 0.000 0.000 1.030 21 S CA 0.953 59.247 58.200 0.157 0.000 0.999 21 S CB -0.330 63.072 63.200 0.336 0.000 0.844 21 S HN 0.444 nan 8.310 nan 0.000 0.459 22 F N 2.193 122.004 119.950 -0.231 0.000 2.416 22 F HA 0.182 4.704 4.527 -0.008 0.000 0.296 22 F C 1.829 177.476 175.800 -0.256 0.000 1.099 22 F CA 0.667 58.354 58.000 -0.522 0.000 1.427 22 F CB -0.017 38.741 39.000 -0.403 0.000 1.079 22 F HN -0.018 nan 8.300 nan 0.000 0.536 23 K N -0.200 120.184 120.400 -0.026 0.000 2.167 23 K HA 0.038 4.354 4.320 -0.008 0.000 0.203 23 K C 2.131 178.652 176.600 -0.131 0.000 1.052 23 K CA 0.986 57.236 56.287 -0.062 0.000 0.956 23 K CB -0.571 31.949 32.500 0.033 0.000 0.735 23 K HN 0.341 nan 8.250 nan 0.000 0.451 24 G N 0.273 109.008 108.800 -0.108 0.000 2.848 24 G HA2 0.078 4.033 3.960 -0.008 0.000 0.208 24 G HA3 0.078 4.033 3.960 -0.008 0.000 0.208 24 G C 0.838 175.665 174.900 -0.121 0.000 1.152 24 G CA 0.385 45.436 45.100 -0.082 0.000 0.789 24 G HN 0.387 nan 8.290 nan 0.000 0.531 25 G N 0.045 108.704 108.800 -0.236 0.000 2.137 25 G HA2 -0.293 3.663 3.960 -0.008 0.000 0.237 25 G HA3 -0.293 3.663 3.960 -0.008 0.000 0.237 25 G C 0.875 175.682 174.900 -0.156 0.000 1.002 25 G CA 0.472 45.424 45.100 -0.248 0.000 0.702 25 G HN 0.565 nan 8.290 nan 0.000 0.515 26 N N -1.005 117.618 118.700 -0.128 0.000 2.309 26 N HA 0.171 4.907 4.740 -0.008 0.000 0.182 26 N C 0.822 176.444 175.510 0.185 0.000 1.018 26 N CA 1.642 54.730 53.050 0.064 0.000 0.876 26 N CB -0.036 38.563 38.487 0.186 0.000 0.972 26 N HN 0.932 nan 8.380 nan 0.000 0.434 27 Y N -2.846 117.445 120.300 -0.015 0.000 2.930 27 Y HA 0.731 5.276 4.550 -0.008 0.000 0.336 27 Y C -1.826 174.052 175.900 -0.038 0.000 1.416 27 Y CA -1.619 56.490 58.100 0.015 0.000 1.091 27 Y CB 0.741 39.258 38.460 0.096 0.000 1.631 27 Y HN -0.203 nan 8.280 nan 0.000 0.436 28 A N 0.225 123.212 122.820 0.280 0.000 2.587 28 A HA 0.810 5.125 4.320 -0.008 0.000 0.293 28 A C -2.187 175.624 177.584 0.379 0.000 1.087 28 A CA -0.736 51.450 52.037 0.248 0.000 0.692 28 A CB 1.776 20.787 19.000 0.017 0.000 1.291 28 A HN 1.041 nan 8.150 nan 0.000 0.407 29 V N 1.891 121.994 119.914 0.315 0.000 2.483 29 V HA 0.538 4.653 4.120 -0.008 0.000 0.297 29 V C -1.108 174.956 176.094 -0.049 0.000 1.027 29 V CA -0.579 61.742 62.300 0.036 0.000 0.855 29 V CB 1.603 33.259 31.823 -0.279 0.000 0.995 29 V HN 0.831 nan 8.190 nan 0.000 0.424 30 E N 5.202 125.372 120.200 -0.051 0.000 2.220 30 E HA 0.387 4.733 4.350 -0.008 0.000 0.256 30 E C -0.772 175.798 176.600 -0.050 0.000 0.881 30 E CA -0.598 55.779 56.400 -0.038 0.000 0.766 30 E CB 2.571 32.276 29.700 0.008 0.000 1.187 30 E HN 0.561 nan 8.360 nan 0.000 0.419 31 L N 2.894 124.054 121.223 -0.105 0.000 2.574 31 L HA 0.042 4.377 4.340 -0.008 0.000 0.281 31 L C 0.908 177.809 176.870 0.053 0.000 1.212 31 L CA -0.412 54.403 54.840 -0.041 0.000 1.082 31 L CB -0.277 41.740 42.059 -0.069 0.000 1.362 31 L HN 0.293 nan 8.230 nan 0.000 0.451 32 V N 5.409 125.384 119.914 0.100 0.000 2.539 32 V HA -0.090 4.025 4.120 -0.008 0.000 0.300 32 V C 0.973 177.125 176.094 0.096 0.000 1.019 32 V CA 0.278 62.636 62.300 0.097 0.000 1.160 32 V CB -0.148 31.744 31.823 0.114 0.000 0.901 32 V HN 1.055 nan 8.190 nan 0.000 0.481 33 N N 4.254 122.997 118.700 0.071 0.000 2.747 33 N HA -0.184 4.552 4.740 -0.008 0.000 0.249 33 N C 0.336 175.888 175.510 0.071 0.000 1.107 33 N CA 1.197 54.287 53.050 0.066 0.000 0.707 33 N CB -1.331 37.198 38.487 0.070 0.000 1.054 33 N HN 1.069 nan 8.380 nan 0.000 0.555 34 D N -2.706 117.731 120.400 0.062 0.000 3.006 34 D HA -0.194 4.441 4.640 -0.008 0.000 0.208 34 D C 0.087 176.443 176.300 0.093 0.000 1.116 34 D CA 1.551 55.587 54.000 0.059 0.000 0.998 34 D CB -1.365 39.465 40.800 0.050 0.000 1.124 34 D HN 0.524 nan 8.370 nan 0.000 0.413 35 S N 0.253 116.031 115.700 0.131 0.000 2.516 35 S HA 0.150 4.616 4.470 -0.008 0.000 0.282 35 S C 1.170 175.924 174.600 0.257 0.000 1.286 35 S CA -0.504 57.820 58.200 0.206 0.000 1.066 35 S CB 0.593 63.929 63.200 0.226 0.000 0.884 35 S HN 0.286 nan 8.310 nan 0.000 0.491 36 L N 5.326 126.719 121.223 0.283 0.000 2.554 36 L HA 0.132 4.467 4.340 -0.008 0.000 0.226 36 L C -0.007 176.999 176.870 0.228 0.000 1.137 36 L CA 1.307 56.276 54.840 0.215 0.000 0.863 36 L CB -0.489 41.618 42.059 0.080 0.000 0.985 36 L HN 0.874 nan 8.230 nan 0.000 0.451 37 Y N -1.559 118.933 120.300 0.320 0.000 2.481 37 Y HA 0.223 4.768 4.550 -0.007 0.000 0.247 37 Y C -0.132 175.988 175.900 0.367 0.000 1.151 37 Y CA -0.580 57.713 58.100 0.322 0.000 1.238 37 Y CB 0.775 39.354 38.460 0.198 0.000 1.179 37 Y HN 0.070 nan 8.280 nan 0.000 0.524 38 D N -0.502 120.230 120.400 0.553 0.000 2.476 38 D HA 0.172 4.807 4.640 -0.008 0.000 0.251 38 D C -1.638 175.013 176.300 0.585 0.000 1.291 38 D CA -0.383 53.870 54.000 0.421 0.000 0.939 38 D CB 0.545 41.501 40.800 0.261 0.000 1.221 38 D HN -0.090 nan 8.370 nan 0.000 0.567 39 W N 2.220 123.629 121.300 0.182 0.000 2.520 39 W HA 0.445 5.100 4.660 -0.008 0.000 0.323 39 W C 0.093 176.702 176.519 0.151 0.000 1.062 39 W CA -0.938 56.501 57.345 0.157 0.000 1.215 39 W CB 0.768 30.328 29.460 0.167 0.000 1.340 39 W HN 0.178 nan 8.180 nan 0.000 0.516 40 N N 1.897 120.773 118.700 0.294 0.000 2.527 40 N HA 0.308 5.043 4.740 -0.008 0.000 0.236 40 N C -1.148 174.485 175.510 0.205 0.000 0.999 40 N CA -0.291 52.894 53.050 0.224 0.000 0.935 40 N CB 1.225 39.793 38.487 0.135 0.000 1.132 40 N HN 0.031 nan 8.380 nan 0.000 0.511 41 V N 3.775 123.861 119.914 0.287 0.000 2.318 41 V HA 0.223 4.339 4.120 -0.008 0.000 0.271 41 V C 0.140 176.362 176.094 0.213 0.000 1.030 41 V CA -0.786 61.662 62.300 0.247 0.000 0.844 41 V CB 0.232 32.204 31.823 0.247 0.000 1.015 41 V HN 0.470 nan 8.190 nan 0.000 0.460 42 K N 5.808 126.292 120.400 0.141 0.000 2.211 42 K HA 0.684 5.000 4.320 -0.008 0.000 0.275 42 K C -0.898 175.811 176.600 0.182 0.000 1.024 42 K CA -0.637 55.708 56.287 0.098 0.000 0.887 42 K CB 1.425 33.761 32.500 -0.272 0.000 1.084 42 K HN 0.465 nan 8.250 nan 0.000 0.463 43 L N 5.483 126.846 121.223 0.234 0.000 2.325 43 L HA 0.144 4.480 4.340 -0.008 0.000 0.284 43 L C 0.794 177.809 176.870 0.242 0.000 1.089 43 L CA -0.426 54.559 54.840 0.242 0.000 0.836 43 L CB 0.178 42.355 42.059 0.197 0.000 1.184 43 L HN 0.725 nan 8.230 nan 0.000 0.444 44 L N 2.310 123.651 121.223 0.196 0.000 2.200 44 L HA 0.115 4.450 4.340 -0.008 0.000 0.200 44 L C 0.774 177.735 176.870 0.151 0.000 1.072 44 L CA 0.751 55.688 54.840 0.161 0.000 0.787 44 L CB -0.120 41.976 42.059 0.061 0.000 0.957 44 L HN 0.513 nan 8.230 nan 0.000 0.459 45 K N 1.075 121.557 120.400 0.136 0.000 2.334 45 K HA 0.315 4.630 4.320 -0.008 0.000 0.265 45 K C -0.467 176.224 176.600 0.152 0.000 1.039 45 K CA -0.268 56.100 56.287 0.136 0.000 0.920 45 K CB 2.382 34.938 32.500 0.093 0.000 1.160 45 K HN -0.112 nan 8.250 nan 0.000 0.451 50 S N -1.114 114.638 115.700 0.087 0.000 2.697 50 S HA 0.794 5.260 4.470 -0.008 0.000 0.289 50 S C 1.296 175.983 174.600 0.145 0.000 1.149 50 S CA -0.196 58.066 58.200 0.104 0.000 0.850 50 S CB 1.375 64.628 63.200 0.089 0.000 1.151 50 S HN 0.054 nan 8.310 nan 0.000 0.491 51 A N 0.282 123.164 122.820 0.103 0.000 1.898 51 A HA 0.035 4.351 4.320 -0.008 0.000 0.216 51 A C 1.997 179.643 177.584 0.103 0.000 1.181 51 A CA 1.600 53.692 52.037 0.092 0.000 0.620 51 A CB -1.045 17.995 19.000 0.068 0.000 0.819 51 A HN 0.931 nan 8.150 nan 0.000 0.442 52 L N -0.380 120.908 121.223 0.108 0.000 2.017 52 L HA -0.204 4.131 4.340 -0.008 0.000 0.208 52 L C 2.356 179.302 176.870 0.126 0.000 1.073 52 L CA 2.716 57.619 54.840 0.105 0.000 0.745 52 L CB -0.972 41.145 42.059 0.097 0.000 0.894 52 L HN 0.662 nan 8.230 nan 0.000 0.432 53 H N -0.856 118.250 119.070 0.059 0.000 2.426 53 H HA -0.227 4.325 4.556 -0.007 0.000 0.298 53 H C 1.957 177.322 175.328 0.061 0.000 1.107 53 H CA 1.825 57.909 56.048 0.059 0.000 1.298 53 H CB 0.144 29.937 29.762 0.052 0.000 1.377 53 H HN 0.504 nan 8.280 nan 0.000 0.519 54 N N 0.681 119.383 118.700 0.004 0.000 2.109 54 N HA -0.128 4.607 4.740 -0.008 0.000 0.188 54 N C 1.397 176.908 175.510 0.002 0.000 1.034 54 N CA 1.650 54.676 53.050 -0.039 0.000 0.846 54 N CB -0.441 38.066 38.487 0.033 0.000 1.010 54 N HN 0.244 nan 8.380 nan 0.000 0.425 55 D N 0.050 120.503 120.400 0.088 0.000 2.265 55 D HA -0.080 4.556 4.640 -0.008 0.000 0.208 55 D C 1.735 178.159 176.300 0.205 0.000 0.977 55 D CA 0.471 54.605 54.000 0.223 0.000 0.871 55 D CB -0.064 40.890 40.800 0.257 0.000 0.925 55 D HN 0.380 nan 8.370 nan 0.000 0.485 56 L N 0.369 121.630 121.223 0.062 0.000 2.270 56 L HA -0.086 4.250 4.340 -0.008 0.000 0.210 56 L C 2.284 179.158 176.870 0.007 0.000 1.104 56 L CA 0.481 55.336 54.840 0.026 0.000 0.804 56 L CB -0.168 41.898 42.059 0.013 0.000 0.937 56 L HN -0.035 nan 8.230 nan 0.000 0.450 57 Q N 0.761 120.537 119.800 -0.040 0.000 2.046 57 Q HA -0.137 4.199 4.340 -0.008 0.000 0.200 57 Q C 2.041 178.038 176.000 -0.005 0.000 0.975 57 Q CA 1.522 57.294 55.803 -0.052 0.000 0.836 57 Q CB -0.310 28.366 28.738 -0.103 0.000 0.896 57 Q HN 0.687 nan 8.270 nan 0.000 0.428 58 I N -2.637 117.944 120.570 0.019 0.000 3.749 58 I HA 0.103 4.268 4.170 -0.008 0.000 0.314 58 I C 1.590 177.778 176.117 0.118 0.000 1.278 58 I CA 0.109 61.414 61.300 0.008 0.000 1.158 58 I CB -0.139 37.802 38.000 -0.098 0.000 1.018 58 I HN -0.000 nan 8.210 nan 0.000 0.435 59 L N 1.092 122.412 121.223 0.161 0.000 2.200 59 L HA -0.004 4.331 4.340 -0.008 0.000 0.200 59 L C 2.557 179.459 176.870 0.054 0.000 1.072 59 L CA 0.902 55.846 54.840 0.172 0.000 0.787 59 L CB -0.151 41.940 42.059 0.055 0.000 0.957 59 L HN 0.342 nan 8.230 nan 0.000 0.459 60 K N 0.559 120.972 120.400 0.021 0.000 2.074 60 K HA -0.252 4.063 4.320 -0.008 0.000 0.209 60 K C 1.750 178.359 176.600 0.015 0.000 1.048 60 K CA 2.235 58.527 56.287 0.008 0.000 0.926 60 K CB -0.007 32.504 32.500 0.018 0.000 0.713 60 K HN 0.609 nan 8.250 nan 0.000 0.444 61 E N 0.608 120.819 120.200 0.018 0.000 2.011 61 E HA -0.203 4.142 4.350 -0.008 0.000 0.191 61 E C 2.205 178.814 176.600 0.014 0.000 0.980 61 E CA 0.827 57.234 56.400 0.010 0.000 0.814 61 E CB -0.408 29.291 29.700 -0.001 0.000 0.775 61 E HN 0.220 nan 8.360 nan 0.000 0.454 62 K N 1.282 121.695 120.400 0.020 0.000 2.001 62 K HA -0.196 4.120 4.320 -0.008 0.000 0.214 62 K C 0.554 177.177 176.600 0.038 0.000 1.050 62 K CA 1.749 58.050 56.287 0.023 0.000 0.934 62 K CB 0.115 32.628 32.500 0.021 0.000 0.718 62 K HN 0.199 nan 8.250 nan 0.000 0.443 63 E N -0.926 119.308 120.200 0.057 0.000 2.302 63 E HA 0.291 4.636 4.350 -0.008 0.000 0.263 63 E C -0.468 176.127 176.600 -0.007 0.000 0.897 63 E CA -0.031 56.388 56.400 0.032 0.000 0.809 63 E CB 1.239 30.970 29.700 0.051 0.000 1.270 63 E HN 0.558 nan 8.360 nan 0.000 0.410 64 G N 2.982 111.774 108.800 -0.014 0.000 2.528 64 G HA2 -0.223 3.732 3.960 -0.008 0.000 0.262 64 G HA3 -0.223 3.732 3.960 -0.008 0.000 0.262 64 G C 0.140 175.014 174.900 -0.043 0.000 1.200 64 G CA -0.002 45.077 45.100 -0.036 0.000 0.951 64 G HN 0.933 nan 8.290 nan 0.000 0.566 65 A N -0.325 122.426 122.820 -0.115 0.000 2.869 65 A HA 0.745 5.060 4.320 -0.008 0.000 0.244 65 A C -0.238 177.223 177.584 -0.204 0.000 1.374 65 A CA 0.904 52.892 52.037 -0.083 0.000 0.913 65 A CB 0.803 19.869 19.000 0.111 0.000 1.589 65 A HN 1.645 nan 8.150 nan 0.000 0.485 66 D N -0.768 119.583 120.400 -0.081 0.000 2.404 66 D HA 0.523 5.159 4.640 -0.008 0.000 0.267 66 D C -0.954 175.409 176.300 0.104 0.000 1.194 66 D CA -0.150 53.822 54.000 -0.046 0.000 0.910 66 D CB 0.030 40.855 40.800 0.041 0.000 1.090 66 D HN 0.545 nan 8.370 nan 0.000 0.511 67 F N -1.422 118.551 119.950 0.039 0.000 2.746 67 F HA 0.480 5.003 4.527 -0.008 0.000 0.311 67 F C -2.075 173.755 175.800 0.050 0.000 1.135 67 F CA -1.514 56.518 58.000 0.053 0.000 0.954 67 F CB 0.432 39.469 39.000 0.062 0.000 1.276 67 F HN -0.115 nan 8.300 nan 0.000 0.440 68 I N 3.421 124.174 120.570 0.305 0.000 2.312 68 I HA 0.372 4.537 4.170 -0.008 0.000 0.291 68 I C -0.623 175.689 176.117 0.325 0.000 1.031 68 I CA -0.449 60.984 61.300 0.222 0.000 1.293 68 I CB 1.168 39.251 38.000 0.138 0.000 1.403 68 I HN 0.608 nan 8.210 nan 0.000 0.484 69 L N 8.496 129.914 121.223 0.325 0.000 2.261 69 L HA 0.473 4.808 4.340 -0.008 0.000 0.289 69 L C -0.676 176.293 176.870 0.165 0.000 1.059 69 L CA 0.208 55.231 54.840 0.305 0.000 0.816 69 L CB 0.043 42.323 42.059 0.368 0.000 1.191 69 L HN 0.399 nan 8.230 nan 0.000 0.431 70 L N 4.792 126.110 121.223 0.158 0.000 2.344 70 L HA 0.514 4.850 4.340 -0.008 0.000 0.272 70 L C 0.069 177.012 176.870 0.122 0.000 1.035 70 L CA -0.580 54.310 54.840 0.083 0.000 0.807 70 L CB 1.465 43.598 42.059 0.124 0.000 1.237 70 L HN 0.634 nan 8.230 nan 0.000 0.442 71 N N 1.321 120.006 118.700 -0.026 0.000 2.448 71 N HA 0.351 5.087 4.740 -0.008 0.000 0.279 71 N C -1.764 173.649 175.510 -0.162 0.000 1.025 71 N CA -0.445 52.621 53.050 0.027 0.000 0.898 71 N CB 1.200 39.693 38.487 0.010 0.000 1.303 71 N HN 0.268 nan 8.380 nan 0.000 0.495 72 F N 1.494 121.334 119.950 -0.184 0.000 2.385 72 F HA 0.261 4.783 4.527 -0.008 0.000 0.360 72 F C 0.966 176.347 175.800 -0.699 0.000 1.122 72 F CA -0.480 57.181 58.000 -0.565 0.000 1.090 72 F CB 1.634 40.190 39.000 -0.741 0.000 1.150 72 F HN 0.256 nan 8.300 nan 0.000 0.472 73 S N 4.069 119.438 115.700 -0.552 0.000 2.433 73 S HA 0.481 4.947 4.470 -0.008 0.000 0.310 73 S C -0.268 174.016 174.600 -0.526 0.000 1.097 73 S CA -0.434 57.542 58.200 -0.373 0.000 1.103 73 S CB 0.039 63.162 63.200 -0.129 0.000 0.992 73 S HN 0.436 nan 8.310 nan 0.000 0.469 74 F N 3.679 123.585 119.950 -0.074 0.000 2.750 74 F HA 0.438 4.961 4.527 -0.007 0.000 0.297 74 F C 1.559 177.455 175.800 0.161 0.000 1.138 74 F CA -0.376 57.565 58.000 -0.098 0.000 1.346 74 F CB 0.319 39.110 39.000 -0.349 0.000 0.965 74 F HN 0.517 nan 8.300 nan 0.000 0.514 75 K N -0.352 120.168 120.400 0.200 0.000 2.262 75 K HA 0.013 4.329 4.320 -0.008 0.000 0.200 75 K C 0.104 176.769 176.600 0.109 0.000 1.049 75 K CA 0.447 56.822 56.287 0.146 0.000 0.979 75 K CB 0.189 32.706 32.500 0.027 0.000 0.773 75 K HN 0.053 nan 8.250 nan 0.000 0.474 76 D N 2.016 122.462 120.400 0.076 0.000 2.608 76 D HA 0.062 4.697 4.640 -0.008 0.000 0.224 76 D C -0.576 175.806 176.300 0.138 0.000 1.123 76 D CA 0.264 54.297 54.000 0.056 0.000 1.030 76 D CB -0.352 40.437 40.800 -0.017 0.000 1.093 76 D HN 0.181 nan 8.370 nan 0.000 0.497 77 N N 0.301 119.114 118.700 0.188 0.000 2.708 77 N HA -0.266 4.470 4.740 -0.008 0.000 0.251 77 N C -0.004 175.752 175.510 0.410 0.000 1.123 77 N CA -0.018 53.188 53.050 0.261 0.000 0.739 77 N CB -1.200 37.380 38.487 0.155 0.000 1.113 77 N HN 0.374 nan 8.380 nan 0.000 0.561 78 F N 1.581 121.668 119.950 0.228 0.000 2.563 78 F HA 0.206 4.728 4.527 -0.007 0.000 0.363 78 F C -1.445 174.486 175.800 0.219 0.000 1.123 78 F CA -1.504 56.623 58.000 0.211 0.000 1.307 78 F CB 0.906 40.033 39.000 0.212 0.000 1.115 78 F HN -0.093 nan 8.300 nan 0.000 0.592 79 P HA 0.076 nan 4.420 nan 0.000 0.257 79 P C 0.880 178.097 177.300 -0.138 0.000 1.281 79 P CA 0.582 63.110 63.100 -0.953 0.000 0.826 79 P CB -0.149 30.911 31.700 -1.066 0.000 1.237 80 F N 0.083 120.049 119.950 0.027 0.000 2.102 80 F HA -0.088 4.435 4.527 -0.007 0.000 0.298 80 F C 1.056 176.971 175.800 0.191 0.000 1.105 80 F CA 1.179 59.245 58.000 0.110 0.000 1.239 80 F CB -0.562 38.478 39.000 0.066 0.000 0.991 80 F HN -0.084 nan 8.300 nan 0.000 0.474 81 D N -0.573 120.009 120.400 0.305 0.000 2.299 81 D HA 0.300 4.936 4.640 -0.008 0.000 0.243 81 D C -2.437 173.714 176.300 -0.248 0.000 0.982 81 D CA -1.977 52.084 54.000 0.102 0.000 0.924 81 D CB 0.912 41.772 40.800 0.100 0.000 1.238 81 D HN -0.216 nan 8.370 nan 0.000 0.484 82 P HA 0.165 nan 4.420 nan 0.000 0.270 82 P C -2.516 174.442 177.300 -0.569 0.000 1.223 82 P CA -0.834 61.547 63.100 -1.198 0.000 0.785 82 P CB -0.306 30.969 31.700 -0.709 0.000 0.923 83 P HA 0.157 nan 4.420 nan 0.000 0.275 83 P C -0.738 176.268 177.300 -0.490 0.000 1.227 83 P CA -0.120 62.698 63.100 -0.470 0.000 0.781 83 P CB 0.144 31.525 31.700 -0.531 0.000 0.906 84 F N 4.142 123.748 119.950 -0.573 0.000 2.462 84 F HA 0.215 4.737 4.527 -0.008 0.000 0.360 84 F C -0.435 174.982 175.800 -0.639 0.000 1.134 84 F CA 0.117 57.772 58.000 -0.575 0.000 1.148 84 F CB 0.109 38.824 39.000 -0.476 0.000 1.147 84 F HN -0.016 nan 8.300 nan 0.000 0.550 85 V N 7.124 126.392 119.914 -1.075 0.000 2.483 85 V HA 0.639 4.755 4.120 -0.008 0.000 0.295 85 V C -0.385 175.148 176.094 -0.936 0.000 1.035 85 V CA -0.840 60.825 62.300 -1.059 0.000 0.896 85 V CB 1.741 32.876 31.823 -1.147 0.000 0.986 85 V HN 0.779 nan 8.190 nan 0.000 0.447 86 R N 2.119 122.227 120.500 -0.652 0.000 2.739 86 R HA 0.812 5.148 4.340 -0.008 0.000 0.271 86 R C -2.023 174.074 176.300 -0.338 0.000 1.010 86 R CA -0.873 54.942 56.100 -0.474 0.000 0.897 86 R CB 1.962 32.069 30.300 -0.320 0.000 1.236 86 R HN 0.307 nan 8.270 nan 0.000 0.466 87 V N 2.683 122.380 119.914 -0.361 0.000 2.406 87 V HA 0.106 4.221 4.120 -0.008 0.000 0.272 87 V C 1.081 177.059 176.094 -0.194 0.000 1.043 87 V CA -0.433 61.701 62.300 -0.277 0.000 0.915 87 V CB 1.369 32.980 31.823 -0.353 0.000 0.988 87 V HN 0.729 nan 8.190 nan 0.000 0.466 88 V N 3.475 123.385 119.914 -0.006 0.000 2.446 88 V HA 0.079 4.195 4.120 -0.008 0.000 0.244 88 V C 0.839 177.051 176.094 0.196 0.000 1.039 88 V CA 1.493 63.851 62.300 0.096 0.000 1.045 88 V CB 0.248 32.135 31.823 0.106 0.000 0.681 88 V HN 1.017 nan 8.190 nan 0.000 0.459 89 S N -2.366 113.441 115.700 0.178 0.000 2.622 89 S HA 0.485 4.950 4.470 -0.008 0.000 0.275 89 S C -3.393 171.252 174.600 0.074 0.000 1.112 89 S CA -1.078 57.209 58.200 0.144 0.000 0.837 89 S CB 1.737 64.976 63.200 0.065 0.000 1.082 89 S HN -0.007 nan 8.310 nan 0.000 0.456 90 P HA 0.449 nan 4.420 nan 0.000 0.282 90 P C -0.591 176.719 177.300 0.016 0.000 1.287 90 P CA -0.735 62.325 63.100 -0.066 0.000 0.792 90 P CB 0.347 31.918 31.700 -0.214 0.000 1.163 91 V N 0.882 120.693 119.914 -0.172 0.000 2.585 91 V HA 0.048 4.164 4.120 -0.008 0.000 0.296 91 V C 0.520 176.550 176.094 -0.107 0.000 1.035 91 V CA 0.696 62.788 62.300 -0.347 0.000 1.084 91 V CB -0.790 30.730 31.823 -0.505 0.000 0.953 91 V HN 0.255 nan 8.190 nan 0.000 0.483 92 L N 4.203 125.480 121.223 0.090 0.000 2.354 92 L HA 0.661 4.997 4.340 -0.008 0.000 0.264 92 L C -0.024 176.886 176.870 0.068 0.000 1.008 92 L CA -0.483 54.401 54.840 0.073 0.000 0.819 92 L CB 2.531 44.657 42.059 0.112 0.000 1.339 92 L HN 0.732 nan 8.230 nan 0.000 0.420 93 S N 0.277 115.993 115.700 0.027 0.000 2.472 93 S HA 0.868 5.333 4.470 -0.008 0.000 0.303 93 S C 0.161 174.764 174.600 0.004 0.000 1.099 93 S CA 0.048 58.258 58.200 0.017 0.000 1.077 93 S CB 1.766 64.969 63.200 0.005 0.000 1.031 93 S HN 1.199 nan 8.310 nan 0.000 0.487 94 G N 2.335 111.124 108.800 -0.019 0.000 2.539 94 G HA2 0.216 4.172 3.960 -0.008 0.000 0.256 94 G HA3 0.216 4.172 3.960 -0.008 0.000 0.256 94 G C 0.880 175.751 174.900 -0.048 0.000 1.233 94 G CA 0.493 45.551 45.100 -0.070 0.000 0.936 94 G HN 2.485 nan 8.290 nan 0.000 0.571 95 G N -2.265 106.500 108.800 -0.059 0.000 2.187 95 G HA2 -0.026 3.929 3.960 -0.008 0.000 0.261 95 G HA3 -0.026 3.929 3.960 -0.008 0.000 0.261 95 G C 0.829 175.845 174.900 0.193 0.000 1.000 95 G CA 1.610 46.753 45.100 0.072 0.000 0.718 95 G HN 2.487 nan 8.290 nan 0.000 0.519 96 Y N -4.299 115.996 120.300 -0.009 0.000 4.490 96 Y HA -0.256 4.290 4.550 -0.007 0.000 0.233 96 Y C 1.244 177.122 175.900 -0.037 0.000 1.101 96 Y CA 0.634 58.721 58.100 -0.021 0.000 2.010 96 Y CB -2.020 36.424 38.460 -0.026 0.000 1.622 96 Y HN 0.457 nan 8.280 nan 0.000 0.675 97 V N 2.533 122.482 119.914 0.058 0.000 2.461 97 V HA 0.238 4.353 4.120 -0.008 0.000 0.275 97 V C 0.747 176.849 176.094 0.013 0.000 1.047 97 V CA -0.576 61.727 62.300 0.005 0.000 0.955 97 V CB 1.086 32.911 31.823 0.003 0.000 0.988 97 V HN 0.181 nan 8.190 nan 0.000 0.471 98 L N 3.246 124.463 121.223 -0.010 0.000 2.431 98 L HA 0.593 4.929 4.340 -0.008 0.000 0.260 98 L C 1.251 178.150 176.870 0.049 0.000 1.098 98 L CA -0.475 54.376 54.840 0.017 0.000 0.800 98 L CB 0.447 42.514 42.059 0.014 0.000 1.210 98 L HN 0.741 nan 8.230 nan 0.000 0.465 99 G N -0.584 108.261 108.800 0.074 0.000 2.248 99 G HA2 0.360 4.315 3.960 -0.008 0.000 0.260 99 G HA3 0.360 4.315 3.960 -0.008 0.000 0.260 99 G C 0.823 175.802 174.900 0.132 0.000 1.214 99 G CA 0.557 45.730 45.100 0.121 0.000 0.979 99 G HN 1.015 nan 8.290 nan 0.000 0.454 100 G N 1.156 110.110 108.800 0.256 0.000 2.259 100 G HA2 0.214 4.169 3.960 -0.008 0.000 0.217 100 G HA3 0.214 4.169 3.960 -0.008 0.000 0.217 100 G C 1.201 176.088 174.900 -0.023 0.000 1.001 100 G CA 0.847 46.085 45.100 0.230 0.000 0.627 100 G HN 2.490 nan 8.290 nan 0.000 0.501 101 G N -0.692 107.850 108.800 -0.430 0.000 2.205 101 G HA2 0.362 4.318 3.960 -0.008 0.000 0.180 101 G HA3 0.362 4.318 3.960 -0.008 0.000 0.180 101 G C 0.764 175.384 174.900 -0.467 0.000 1.004 101 G CA 1.087 45.622 45.100 -0.942 0.000 0.670 101 G HN 2.189 nan 8.290 nan 0.000 0.496 102 A N 0.024 122.690 122.820 -0.258 0.000 2.406 102 A HA 0.716 5.032 4.320 -0.008 0.000 0.243 102 A C 0.332 177.803 177.584 -0.187 0.000 1.082 102 A CA 0.300 52.199 52.037 -0.230 0.000 0.786 102 A CB 0.257 19.229 19.000 -0.047 0.000 1.029 102 A HN 0.820 nan 8.150 nan 0.000 0.495 103 I N 0.555 121.009 120.570 -0.193 0.000 2.378 103 I HA 0.202 4.367 4.170 -0.008 0.000 0.291 103 I C -0.122 175.975 176.117 -0.034 0.000 0.992 103 I CA -0.325 60.905 61.300 -0.117 0.000 1.154 103 I CB 1.694 39.587 38.000 -0.177 0.000 1.315 103 I HN 0.613 nan 8.210 nan 0.000 0.448 104 C N 8.106 127.423 119.300 0.029 0.000 3.025 104 C HA 0.389 4.844 4.460 -0.008 0.000 0.547 104 C C 0.319 175.309 174.990 -0.000 0.000 1.058 104 C CA -0.284 58.763 59.018 0.048 0.000 1.164 104 C CB -1.573 26.238 27.740 0.118 0.000 1.405 104 C HN 0.719 nan 8.230 nan 0.000 0.610 105 M N 1.900 121.466 119.600 -0.056 0.000 2.508 105 M HA 0.310 4.785 4.480 -0.008 0.000 0.327 105 M C 1.067 177.321 176.300 -0.077 0.000 1.160 105 M CA -0.336 54.889 55.300 -0.125 0.000 0.980 105 M CB 1.338 33.858 32.600 -0.132 0.000 1.693 105 M HN 0.510 nan 8.290 nan 0.000 0.452 106 E N 2.507 122.649 120.200 -0.097 0.000 2.005 106 E HA -0.219 4.126 4.350 -0.008 0.000 0.198 106 E C 1.629 178.239 176.600 0.018 0.000 1.010 106 E CA 1.940 58.317 56.400 -0.038 0.000 0.825 106 E CB -0.396 29.274 29.700 -0.050 0.000 0.769 106 E HN 0.809 nan 8.360 nan 0.000 0.456 107 L N -0.548 120.673 121.223 -0.002 0.000 2.261 107 L HA -0.104 4.231 4.340 -0.008 0.000 0.216 107 L C 1.958 178.952 176.870 0.206 0.000 1.114 107 L CA 1.151 56.040 54.840 0.082 0.000 0.777 107 L CB -0.446 41.545 42.059 -0.112 0.000 0.910 107 L HN 0.057 nan 8.230 nan 0.000 0.440 108 L N 1.136 122.401 121.223 0.070 0.000 2.627 108 L HA 0.114 4.450 4.340 -0.008 0.000 0.233 108 L C 0.993 177.920 176.870 0.094 0.000 1.144 108 L CA 0.205 55.049 54.840 0.007 0.000 0.892 108 L CB -0.811 41.197 42.059 -0.086 0.000 1.039 108 L HN 0.556 nan 8.230 nan 0.000 0.442 109 T N -4.530 110.107 114.554 0.138 0.000 2.952 109 T HA 0.235 4.581 4.350 -0.008 0.000 0.286 109 T C 0.620 175.431 174.700 0.185 0.000 1.024 109 T CA -0.845 61.343 62.100 0.148 0.000 1.029 109 T CB 1.622 70.541 68.868 0.085 0.000 1.094 109 T HN -0.027 nan 8.240 nan 0.000 0.515 110 K N 0.390 120.886 120.400 0.160 0.000 2.589 110 K HA 0.093 4.408 4.320 -0.008 0.000 0.204 110 K C 1.049 177.742 176.600 0.155 0.000 1.029 110 K CA 0.233 56.623 56.287 0.173 0.000 1.177 110 K CB 0.018 32.600 32.500 0.137 0.000 0.902 110 K HN 0.645 nan 8.250 nan 0.000 0.501 111 Q N -1.099 118.790 119.800 0.150 0.000 2.036 111 Q HA 0.087 4.423 4.340 -0.008 0.000 0.208 111 Q C 0.641 176.718 176.000 0.127 0.000 0.770 111 Q CA -0.107 55.766 55.803 0.117 0.000 0.992 111 Q CB 1.230 30.013 28.738 0.075 0.000 1.209 111 Q HN 0.337 nan 8.270 nan 0.000 0.445 112 G N -0.281 108.628 108.800 0.182 0.000 3.738 112 G HA2 0.040 3.996 3.960 -0.008 0.000 0.241 112 G HA3 0.040 3.996 3.960 -0.008 0.000 0.241 112 G C -0.612 174.474 174.900 0.310 0.000 1.068 112 G CA -0.269 44.944 45.100 0.188 0.000 0.899 112 G HN 0.245 nan 8.290 nan 0.000 0.519 113 W N 1.789 123.181 121.300 0.155 0.000 2.381 113 W HA 0.721 5.379 4.660 -0.004 0.000 0.329 113 W C -1.053 175.616 176.519 0.250 0.000 1.157 113 W CA -0.624 56.857 57.345 0.226 0.000 1.240 113 W CB 1.970 31.524 29.460 0.158 0.000 1.199 113 W HN 0.026 nan 8.180 nan 0.000 0.579 114 S N 2.435 117.724 115.700 -0.685 0.000 2.571 114 S HA 0.252 4.718 4.470 -0.008 0.000 0.284 114 S C 0.406 174.364 174.600 -1.069 0.000 1.128 114 S CA -0.504 57.252 58.200 -0.739 0.000 0.970 114 S CB 1.846 64.614 63.200 -0.719 0.000 1.039 114 S HN 0.429 nan 8.310 nan 0.000 0.485 115 S N 3.157 118.493 115.700 -0.608 0.000 2.493 115 S HA -0.056 4.410 4.470 -0.008 0.000 0.243 115 S C 1.879 176.233 174.600 -0.411 0.000 0.991 115 S CA 1.121 59.059 58.200 -0.437 0.000 0.957 115 S CB -0.314 62.687 63.200 -0.333 0.000 0.756 115 S HN 0.826 nan 8.310 nan 0.000 0.521 116 A N 0.263 122.801 122.820 -0.470 0.000 1.975 116 A HA 0.166 4.481 4.320 -0.008 0.000 0.215 116 A C 0.423 177.802 177.584 -0.341 0.000 1.170 116 A CA 0.216 52.025 52.037 -0.381 0.000 0.656 116 A CB -0.487 18.270 19.000 -0.404 0.000 0.821 116 A HN 0.389 nan 8.150 nan 0.000 0.449 117 Y N 1.549 121.589 120.300 -0.434 0.000 2.811 117 Y HA 0.123 4.670 4.550 -0.005 0.000 0.334 117 Y C 1.006 176.805 175.900 -0.168 0.000 1.247 117 Y CA -0.004 57.885 58.100 -0.352 0.000 1.526 117 Y CB 0.187 38.298 38.460 -0.581 0.000 1.284 117 Y HN 0.122 nan 8.280 nan 0.000 0.586 118 S N 3.896 119.684 115.700 0.146 0.000 2.616 118 S HA 0.258 4.724 4.470 -0.008 0.000 0.277 118 S C 1.186 175.898 174.600 0.186 0.000 1.234 118 S CA -0.830 57.451 58.200 0.136 0.000 1.028 118 S CB 1.024 64.273 63.200 0.083 0.000 0.988 118 S HN 0.483 nan 8.310 nan 0.000 0.522 119 I N 1.712 122.376 120.570 0.157 0.000 2.493 119 I HA -0.059 4.107 4.170 -0.008 0.000 0.254 119 I C 2.402 178.525 176.117 0.010 0.000 1.160 119 I CA 1.103 62.450 61.300 0.078 0.000 1.445 119 I CB -0.952 36.982 38.000 -0.109 0.000 1.086 119 I HN 0.700 nan 8.210 nan 0.000 0.433 120 E N 1.017 121.239 120.200 0.036 0.000 2.153 120 E HA -0.166 4.179 4.350 -0.008 0.000 0.194 120 E C 2.286 178.897 176.600 0.018 0.000 0.988 120 E CA 1.614 58.028 56.400 0.024 0.000 0.811 120 E CB 0.279 30.022 29.700 0.071 0.000 0.746 120 E HN 0.577 nan 8.360 nan 0.000 0.466 121 S N -0.263 115.471 115.700 0.056 0.000 2.388 121 S HA -0.055 4.411 4.470 -0.008 0.000 0.223 121 S C 2.193 176.814 174.600 0.035 0.000 1.034 121 S CA 0.879 59.112 58.200 0.054 0.000 0.963 121 S CB -0.482 62.773 63.200 0.091 0.000 0.827 121 S HN 0.120 nan 8.310 nan 0.000 0.481 122 V N 2.132 122.095 119.914 0.082 0.000 2.469 122 V HA -0.077 4.038 4.120 -0.008 0.000 0.251 122 V C 2.090 178.252 176.094 0.114 0.000 1.064 122 V CA 1.660 64.028 62.300 0.113 0.000 1.066 122 V CB -0.703 31.293 31.823 0.289 0.000 0.667 122 V HN 0.609 nan 8.190 nan 0.000 0.461 123 I N -0.612 120.002 120.570 0.074 0.000 2.179 123 I HA -0.228 3.937 4.170 -0.008 0.000 0.242 123 I C 2.603 178.708 176.117 -0.021 0.000 1.088 123 I CA 1.778 63.091 61.300 0.021 0.000 1.357 123 I CB -0.372 37.468 38.000 -0.267 0.000 1.051 123 I HN 0.283 nan 8.210 nan 0.000 0.409 124 M N -0.179 119.402 119.600 -0.032 0.000 2.175 124 M HA -0.188 4.287 4.480 -0.008 0.000 0.264 124 M C 2.254 178.558 176.300 0.007 0.000 1.063 124 M CA 1.630 56.931 55.300 0.002 0.000 1.119 124 M CB -1.052 31.564 32.600 0.025 0.000 1.377 124 M HN 0.335 nan 8.290 nan 0.000 0.415 125 Q N 0.024 119.820 119.800 -0.006 0.000 2.170 125 Q HA -0.090 4.246 4.340 -0.008 0.000 0.203 125 Q C 2.084 178.064 176.000 -0.032 0.000 0.976 125 Q CA 1.132 56.916 55.803 -0.031 0.000 0.858 125 Q CB -0.106 28.591 28.738 -0.069 0.000 0.907 125 Q HN 0.544 nan 8.270 nan 0.000 0.433 126 I N -0.187 120.375 120.570 -0.013 0.000 2.286 126 I HA -0.219 3.946 4.170 -0.008 0.000 0.245 126 I C 2.544 178.668 176.117 0.011 0.000 1.104 126 I CA 0.718 62.008 61.300 -0.016 0.000 1.397 126 I CB -0.270 37.725 38.000 -0.009 0.000 1.072 126 I HN 0.095 nan 8.210 nan 0.000 0.417 127 S N 0.388 116.105 115.700 0.028 0.000 2.399 127 S HA -0.155 4.310 4.470 -0.008 0.000 0.231 127 S C 2.050 176.678 174.600 0.047 0.000 1.022 127 S CA 1.464 59.694 58.200 0.050 0.000 0.983 127 S CB -0.098 63.139 63.200 0.061 0.000 0.803 127 S HN 0.482 nan 8.310 nan 0.000 0.480 128 A N 0.250 123.088 122.820 0.029 0.000 1.861 128 A HA 0.056 4.371 4.320 -0.008 0.000 0.212 128 A C 2.319 179.921 177.584 0.031 0.000 1.199 128 A CA 1.727 53.780 52.037 0.027 0.000 0.613 128 A CB -1.443 17.563 19.000 0.010 0.000 0.846 128 A HN 0.511 nan 8.150 nan 0.000 0.446 129 T N 0.947 115.499 114.554 -0.003 0.000 2.737 129 T HA -0.163 4.183 4.350 -0.008 0.000 0.269 129 T C 1.783 176.564 174.700 0.136 0.000 1.040 129 T CA 1.670 63.760 62.100 -0.016 0.000 1.142 129 T CB -0.477 68.315 68.868 -0.127 0.000 0.861 129 T HN 0.338 nan 8.240 nan 0.000 0.456 130 L N 0.320 121.604 121.223 0.101 0.000 2.046 130 L HA -0.089 4.247 4.340 -0.008 0.000 0.208 130 L C 2.633 179.572 176.870 0.114 0.000 1.077 130 L CA 0.943 55.853 54.840 0.116 0.000 0.747 130 L CB -0.544 41.560 42.059 0.076 0.000 0.896 130 L HN 0.155 nan 8.230 nan 0.000 0.432 131 V N -0.101 119.871 119.914 0.097 0.000 2.323 131 V HA -0.266 3.850 4.120 -0.008 0.000 0.244 131 V C 2.514 178.666 176.094 0.096 0.000 1.041 131 V CA 1.797 64.149 62.300 0.086 0.000 1.025 131 V CB -0.423 31.442 31.823 0.070 0.000 0.656 131 V HN 0.436 nan 8.190 nan 0.000 0.451 132 K N 0.699 121.169 120.400 0.116 0.000 2.103 132 K HA -0.151 4.164 4.320 -0.008 0.000 0.207 132 K C 1.740 178.451 176.600 0.185 0.000 1.048 132 K CA 1.714 58.085 56.287 0.140 0.000 0.930 132 K CB -0.511 32.074 32.500 0.140 0.000 0.716 132 K HN 0.500 nan 8.250 nan 0.000 0.444 133 G N 0.619 109.568 108.800 0.248 0.000 3.124 133 G HA2 -0.047 3.908 3.960 -0.008 0.000 0.212 133 G HA3 -0.047 3.908 3.960 -0.008 0.000 0.212 133 G C -0.513 174.380 174.900 -0.012 0.000 1.181 133 G CA -0.296 44.834 45.100 0.050 0.000 0.803 133 G HN 0.257 nan 8.290 nan 0.000 0.529 134 K N -0.345 120.079 120.400 0.041 0.000 3.490 134 K HA -0.169 4.146 4.320 -0.008 0.000 0.273 134 K C 0.708 177.322 176.600 0.023 0.000 0.916 134 K CA 0.557 56.863 56.287 0.031 0.000 0.718 134 K CB -1.952 30.557 32.500 0.015 0.000 1.477 134 K HN 0.561 nan 8.250 nan 0.000 0.452 135 A N 1.522 124.366 122.820 0.040 0.000 2.407 135 A HA 0.582 4.898 4.320 -0.008 0.000 0.248 135 A C 0.276 177.884 177.584 0.040 0.000 1.082 135 A CA -0.026 52.032 52.037 0.036 0.000 0.785 135 A CB 0.500 19.530 19.000 0.051 0.000 1.020 135 A HN 0.301 nan 8.150 nan 0.000 0.489 136 R N 0.866 121.384 120.500 0.030 0.000 2.771 136 R HA 0.458 4.794 4.340 -0.008 0.000 0.274 136 R C -1.394 174.904 176.300 -0.003 0.000 0.987 136 R CA -0.942 55.180 56.100 0.037 0.000 0.908 136 R CB 1.428 31.760 30.300 0.053 0.000 1.213 136 R HN 0.425 nan 8.270 nan 0.000 0.468 137 V N 2.636 122.525 119.914 -0.043 0.000 2.427 137 V HA 0.053 4.169 4.120 -0.008 0.000 0.268 137 V C 0.614 176.567 176.094 -0.234 0.000 1.046 137 V CA -0.311 61.829 62.300 -0.267 0.000 0.970 137 V CB 0.928 32.346 31.823 -0.675 0.000 1.001 137 V HN 0.531 nan 8.190 nan 0.000 0.476 138 Q N 3.968 123.654 119.800 -0.190 0.000 2.513 138 Q HA 0.211 4.547 4.340 -0.008 0.000 0.227 138 Q C 0.331 176.252 176.000 -0.131 0.000 1.257 138 Q CA 0.292 56.036 55.803 -0.098 0.000 0.915 138 Q CB -0.276 28.401 28.738 -0.103 0.000 1.507 138 Q HN 0.649 nan 8.270 nan 0.000 0.543 139 F N 0.735 120.659 119.950 -0.044 0.000 2.722 139 F HA 0.040 4.563 4.527 -0.008 0.000 0.298 139 F C 1.729 177.500 175.800 -0.047 0.000 1.175 139 F CA 0.898 58.870 58.000 -0.045 0.000 1.462 139 F CB 0.202 39.180 39.000 -0.037 0.000 1.111 139 F HN 0.656 nan 8.300 nan 0.000 0.592 140 G N -0.381 108.465 108.800 0.076 0.000 2.524 140 G HA2 0.215 4.171 3.960 -0.008 0.000 0.210 140 G HA3 0.215 4.171 3.960 -0.008 0.000 0.210 140 G C 0.783 175.671 174.900 -0.021 0.000 1.187 140 G CA 0.364 45.482 45.100 0.030 0.000 0.825 140 G HN 0.342 nan 8.290 nan 0.000 0.558 141 A N 0.611 123.393 122.820 -0.064 0.000 2.483 141 A HA 0.427 4.742 4.320 -0.008 0.000 0.238 141 A C 0.142 177.660 177.584 -0.109 0.000 1.070 141 A CA -0.210 51.768 52.037 -0.098 0.000 0.770 141 A CB 0.085 18.993 19.000 -0.153 0.000 1.008 141 A HN 0.331 nan 8.150 nan 0.000 0.497 142 N N 0.372 119.017 118.700 -0.092 0.000 2.483 142 N HA 0.215 4.951 4.740 -0.008 0.000 0.269 142 N C 0.640 176.086 175.510 -0.108 0.000 1.209 142 N CA -0.406 52.596 53.050 -0.080 0.000 0.969 142 N CB 0.917 39.376 38.487 -0.047 0.000 1.173 142 N HN 0.501 nan 8.380 nan 0.000 0.475 143 K N 0.066 120.419 120.400 -0.078 0.000 2.281 143 K HA -0.097 4.219 4.320 -0.008 0.000 0.203 143 K C 1.619 178.202 176.600 -0.029 0.000 1.046 143 K CA 0.804 57.055 56.287 -0.059 0.000 0.938 143 K CB -0.362 32.133 32.500 -0.009 0.000 0.737 143 K HN 0.613 nan 8.250 nan 0.000 0.458 144 S N 0.427 116.111 115.700 -0.026 0.000 2.469 144 S HA -0.241 4.224 4.470 -0.008 0.000 0.238 144 S C 2.017 176.612 174.600 -0.008 0.000 0.998 144 S CA 1.088 59.286 58.200 -0.003 0.000 0.957 144 S CB -0.256 62.940 63.200 -0.005 0.000 0.764 144 S HN 0.333 nan 8.310 nan 0.000 0.514 145 Q N 0.930 120.685 119.800 -0.076 0.000 2.135 145 Q HA -0.082 4.253 4.340 -0.008 0.000 0.204 145 Q C -0.432 175.573 176.000 0.009 0.000 0.981 145 Q CA 1.245 56.979 55.803 -0.115 0.000 0.856 145 Q CB -0.408 28.151 28.738 -0.298 0.000 0.902 145 Q HN 0.649 nan 8.270 nan 0.000 0.425 146 Y N 0.937 121.235 120.300 -0.004 0.000 2.385 146 Y HA 0.492 5.038 4.550 -0.007 0.000 0.341 146 Y C -0.341 175.565 175.900 0.010 0.000 0.965 146 Y CA -1.282 56.819 58.100 0.001 0.000 1.180 146 Y CB 0.939 39.394 38.460 -0.007 0.000 1.139 146 Y HN 0.140 nan 8.280 nan 0.000 0.502 147 S N 2.054 117.864 115.700 0.183 0.000 2.569 147 S HA 0.365 4.831 4.470 -0.008 0.000 0.280 147 S C 0.339 174.988 174.600 0.081 0.000 1.111 147 S CA -0.949 57.313 58.200 0.104 0.000 0.887 147 S CB 1.812 65.057 63.200 0.076 0.000 1.095 147 S HN 0.470 nan 8.310 nan 0.000 0.476 148 L N 2.222 123.481 121.223 0.061 0.000 2.079 148 L HA -0.032 4.304 4.340 -0.008 0.000 0.210 148 L C 2.243 179.135 176.870 0.036 0.000 1.081 148 L CA 2.460 57.334 54.840 0.056 0.000 0.752 148 L CB -1.566 40.503 42.059 0.017 0.000 0.896 148 L HN 0.962 nan 8.230 nan 0.000 0.433 149 T N -0.338 114.231 114.554 0.025 0.000 2.652 149 T HA -0.214 4.132 4.350 -0.008 0.000 0.267 149 T C 1.975 176.700 174.700 0.041 0.000 1.039 149 T CA 1.865 63.974 62.100 0.016 0.000 1.153 149 T CB -0.259 68.619 68.868 0.016 0.000 0.863 149 T HN 0.384 nan 8.240 nan 0.000 0.428 150 R N 0.689 121.226 120.500 0.063 0.000 2.189 150 R HA 0.126 4.461 4.340 -0.008 0.000 0.223 150 R C 2.651 179.009 176.300 0.096 0.000 1.092 150 R CA 0.946 57.094 56.100 0.079 0.000 0.989 150 R CB -0.274 30.086 30.300 0.101 0.000 0.876 150 R HN 0.364 nan 8.270 nan 0.000 0.457 151 A N 0.613 123.498 122.820 0.110 0.000 1.930 151 A HA -0.095 4.220 4.320 -0.008 0.000 0.215 151 A C 1.969 179.731 177.584 0.297 0.000 1.176 151 A CA 0.665 52.796 52.037 0.158 0.000 0.632 151 A CB -0.029 19.064 19.000 0.155 0.000 0.819 151 A HN 0.117 nan 8.150 nan 0.000 0.445 152 Q N -0.190 119.730 119.800 0.200 0.000 1.965 152 Q HA -0.163 4.173 4.340 -0.008 0.000 0.200 152 Q C 2.184 178.273 176.000 0.148 0.000 0.981 152 Q CA 1.424 57.291 55.803 0.107 0.000 0.834 152 Q CB -0.540 28.130 28.738 -0.113 0.000 0.900 152 Q HN 0.626 nan 8.270 nan 0.000 0.426 153 Q N 0.186 120.037 119.800 0.085 0.000 2.181 153 Q HA -0.097 4.238 4.340 -0.008 0.000 0.205 153 Q C 2.079 178.131 176.000 0.087 0.000 0.980 153 Q CA 1.127 56.972 55.803 0.070 0.000 0.862 153 Q CB -0.421 28.342 28.738 0.042 0.000 0.905 153 Q HN 0.240 nan 8.270 nan 0.000 0.429 154 S N -0.094 115.673 115.700 0.111 0.000 2.338 154 S HA -0.175 4.290 4.470 -0.008 0.000 0.218 154 S C 1.881 176.549 174.600 0.114 0.000 1.032 154 S CA 0.936 59.193 58.200 0.096 0.000 0.999 154 S CB -0.424 62.831 63.200 0.093 0.000 0.905 154 S HN 0.488 nan 8.310 nan 0.000 0.439 155 Y N 1.972 122.312 120.300 0.066 0.000 2.256 155 Y HA -0.140 4.405 4.550 -0.008 0.000 0.288 155 Y C 2.254 178.191 175.900 0.063 0.000 1.155 155 Y CA 2.176 60.318 58.100 0.070 0.000 1.203 155 Y CB -0.255 38.312 38.460 0.178 0.000 0.980 155 Y HN 0.248 nan 8.280 nan 0.000 0.530 156 K N -0.348 120.159 120.400 0.178 0.000 1.978 156 K HA -0.190 4.125 4.320 -0.008 0.000 0.214 156 K C 2.303 178.882 176.600 -0.034 0.000 1.049 156 K CA 2.010 58.344 56.287 0.078 0.000 0.939 156 K CB -0.359 32.189 32.500 0.080 0.000 0.721 156 K HN 0.258 nan 8.250 nan 0.000 0.441 157 S N 1.740 117.429 115.700 -0.019 0.000 2.383 157 S HA -0.158 4.308 4.470 -0.008 0.000 0.229 157 S C 1.662 176.214 174.600 -0.080 0.000 1.030 157 S CA 1.155 59.334 58.200 -0.036 0.000 1.002 157 S CB -0.397 62.794 63.200 -0.014 0.000 0.829 157 S HN 0.346 nan 8.310 nan 0.000 0.467 158 L N 2.529 123.674 121.223 -0.131 0.000 2.013 158 L HA -0.084 4.252 4.340 -0.008 0.000 0.212 158 L C 1.047 177.793 176.870 -0.206 0.000 1.073 158 L CA 1.778 56.507 54.840 -0.185 0.000 0.753 158 L CB -1.197 40.689 42.059 -0.288 0.000 0.890 158 L HN 0.132 nan 8.230 nan 0.000 0.432 159 V N 0.000 119.748 119.914 -0.276 0.000 2.409 159 V HA 0.000 4.115 4.120 -0.008 0.000 0.244 159 V CA 0.000 62.182 62.300 -0.197 0.000 1.235 159 V CB 0.000 31.709 31.823 -0.190 0.000 1.184 159 V HN 0.000 nan 8.190 nan 0.000 0.556