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 2rez_1_A DATA FIRST_RESID -2 DATA SEQUENCE GSHMAARTDN SIVVNAPFEL VWDVTNDIEA WPELFSEYAE AEILRQDGDG DATA SEQUENCE FDFRLKTRPD ANGRVWEWVS HRVPDKGSRT VRAHRVETGP FAYMNLHWTY DATA SEQUENCE RAVAGGTEMR WVQEFDMKPG APFDNAHMTA HLNTTTRANM ERIKKIIEDR DATA SEQUENCE HREGQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -2 G C 0.000 174.917 174.900 0.028 0.000 0.946 -2 G CA 0.000 45.118 45.100 0.030 0.000 0.502 -1 S N -1.197 114.515 115.700 0.020 0.000 2.621 -1 S HA 0.886 5.356 4.470 0.000 0.000 0.302 -1 S C -0.484 174.143 174.600 0.045 0.000 1.093 -1 S CA -0.136 58.050 58.200 -0.024 0.000 1.017 -1 S CB 1.285 64.465 63.200 -0.033 0.000 1.077 -1 S HN 1.773 nan 8.310 nan 0.000 0.517 0 H N 0.100 119.169 119.070 -0.003 0.000 3.003 0 H HA 0.568 5.124 4.556 0.000 0.000 0.327 0 H C -1.462 173.860 175.328 -0.011 0.000 1.353 0 H CA -1.094 54.947 56.048 -0.012 0.000 1.142 0 H CB 0.254 30.003 29.762 -0.021 0.000 1.864 0 H HN 0.447 nan 8.280 nan 0.000 0.529 1 M N 1.781 121.493 119.600 0.187 0.000 2.264 1 M HA 0.606 5.086 4.480 0.000 0.000 0.352 1 M C 0.595 176.989 176.300 0.157 0.000 1.173 1 M CA -0.415 54.948 55.300 0.104 0.000 1.075 1 M CB 1.281 33.910 32.600 0.048 0.000 1.621 1 M HN 0.935 nan 8.290 nan 0.000 0.457 2 A N 2.387 125.258 122.820 0.084 0.000 2.366 2 A HA 0.701 5.021 4.320 0.000 0.000 0.250 2 A C 0.218 177.716 177.584 -0.142 0.000 1.099 2 A CA -0.181 51.862 52.037 0.011 0.000 0.794 2 A CB 0.119 19.186 19.000 0.111 0.000 1.056 2 A HN 0.934 nan 8.150 nan 0.000 0.499 3 A N -0.122 122.439 122.820 -0.432 0.000 2.281 3 A HA 0.809 5.129 4.320 0.000 0.000 0.329 3 A C 0.246 177.588 177.584 -0.403 0.000 1.122 3 A CA -0.577 51.105 52.037 -0.592 0.000 0.850 3 A CB 0.819 19.062 19.000 -1.261 0.000 1.207 3 A HN 1.006 nan 8.150 nan 0.000 0.495 4 R N -0.512 119.928 120.500 -0.100 0.000 2.594 4 R HA 0.537 4.877 4.340 0.000 0.000 0.265 4 R C -1.436 174.999 176.300 0.226 0.000 1.070 4 R CA 0.061 56.244 56.100 0.138 0.000 0.909 4 R CB 1.889 32.250 30.300 0.101 0.000 1.243 4 R HN 0.990 nan 8.270 nan 0.000 0.455 5 T N -0.697 114.024 114.554 0.278 0.000 2.893 5 T HA 0.477 4.827 4.350 0.000 0.000 0.291 5 T C -1.118 173.688 174.700 0.177 0.000 1.028 5 T CA -0.759 61.471 62.100 0.217 0.000 0.995 5 T CB 1.891 70.895 68.868 0.227 0.000 1.051 5 T HN 0.411 nan 8.240 nan 0.000 0.470 6 D N 1.624 122.096 120.400 0.121 0.000 2.478 6 D HA 0.319 4.959 4.640 0.000 0.000 0.240 6 D C -1.171 175.150 176.300 0.034 0.000 1.364 6 D CA -0.367 53.689 54.000 0.094 0.000 0.987 6 D CB 1.077 41.926 40.800 0.081 0.000 1.328 6 D HN 0.560 nan 8.370 nan 0.000 0.584 7 N N 1.357 120.058 118.700 0.002 0.000 2.240 7 N HA 0.537 5.277 4.740 0.000 0.000 0.302 7 N C -1.076 174.309 175.510 -0.209 0.000 1.106 7 N CA -0.529 52.459 53.050 -0.104 0.000 0.778 7 N CB 2.208 40.613 38.487 -0.137 0.000 1.431 7 N HN 0.172 nan 8.380 nan 0.000 0.479 8 S N 0.678 116.236 115.700 -0.236 0.000 2.595 8 S HA 0.709 5.179 4.470 0.000 0.000 0.281 8 S C -0.889 173.530 174.600 -0.301 0.000 1.117 8 S CA -0.579 57.453 58.200 -0.279 0.000 0.873 8 S CB 2.142 65.243 63.200 -0.164 0.000 1.108 8 S HN 0.548 nan 8.310 nan 0.000 0.477 9 I N 1.131 121.510 120.570 -0.318 0.000 2.785 9 I HA 0.392 4.562 4.170 0.000 0.000 0.293 9 I C -1.811 174.178 176.117 -0.213 0.000 1.446 9 I CA -0.623 60.514 61.300 -0.271 0.000 1.028 9 I CB 1.570 39.362 38.000 -0.347 0.000 1.349 9 I HN 0.432 nan 8.210 nan 0.000 0.438 10 V N 6.898 126.725 119.914 -0.144 0.000 2.407 10 V HA 0.429 4.549 4.120 0.000 0.000 0.278 10 V C -0.308 175.735 176.094 -0.085 0.000 1.037 10 V CA -0.541 61.704 62.300 -0.092 0.000 0.900 10 V CB 1.461 33.251 31.823 -0.056 0.000 0.983 10 V HN 0.389 nan 8.190 nan 0.000 0.459 11 V N 4.407 124.285 119.914 -0.060 0.000 2.370 11 V HA 0.285 4.405 4.120 0.000 0.000 0.283 11 V C 0.559 176.650 176.094 -0.006 0.000 1.023 11 V CA -0.702 61.570 62.300 -0.046 0.000 0.857 11 V CB 1.389 33.184 31.823 -0.047 0.000 0.985 11 V HN 0.915 nan 8.190 nan 0.000 0.443 12 N N 3.653 122.359 118.700 0.010 0.000 3.193 12 N HA 0.453 5.193 4.740 0.000 0.000 0.312 12 N C -0.074 175.481 175.510 0.076 0.000 1.261 12 N CA -0.010 53.070 53.050 0.050 0.000 1.208 12 N CB 0.241 38.765 38.487 0.062 0.000 1.471 12 N HN 0.850 nan 8.380 nan 0.000 0.548 13 A N 1.187 124.003 122.820 -0.007 0.000 2.606 13 A HA 0.603 4.923 4.320 0.000 0.000 0.293 13 A C -2.803 174.733 177.584 -0.079 0.000 1.082 13 A CA -1.398 50.523 52.037 -0.193 0.000 0.685 13 A CB 1.290 20.078 19.000 -0.352 0.000 1.284 13 A HN 0.038 nan 8.150 nan 0.000 0.408 14 P HA 0.248 nan 4.420 nan 0.000 0.272 14 P C 0.689 178.043 177.300 0.090 0.000 1.230 14 P CA -0.317 62.808 63.100 0.041 0.000 0.788 14 P CB 0.300 32.025 31.700 0.042 0.000 0.949 15 F N 2.264 122.246 119.950 0.053 0.000 2.091 15 F HA -0.277 4.250 4.527 0.000 0.000 0.299 15 F C 2.178 178.036 175.800 0.096 0.000 1.103 15 F CA 2.124 60.180 58.000 0.093 0.000 1.228 15 F CB -0.557 38.475 39.000 0.054 0.000 0.984 15 F HN 0.317 nan 8.300 nan 0.000 0.477 16 E N 0.606 120.752 120.200 -0.089 0.000 2.065 16 E HA -0.273 4.077 4.350 0.000 0.000 0.201 16 E C 2.053 178.565 176.600 -0.147 0.000 1.016 16 E CA 1.998 58.297 56.400 -0.169 0.000 0.818 16 E CB -0.870 28.838 29.700 0.013 0.000 0.749 16 E HN 0.463 nan 8.360 nan 0.000 0.453 17 L N -0.451 120.717 121.223 -0.092 0.000 2.027 17 L HA -0.086 4.254 4.340 0.000 0.000 0.206 17 L C 2.346 179.182 176.870 -0.057 0.000 1.074 17 L CA 1.467 56.264 54.840 -0.073 0.000 0.745 17 L CB -0.649 41.336 42.059 -0.124 0.000 0.898 17 L HN 0.136 nan 8.230 nan 0.000 0.433 18 V N -0.756 119.127 119.914 -0.052 0.000 2.343 18 V HA -0.309 3.811 4.120 0.000 0.000 0.247 18 V C 2.201 178.333 176.094 0.064 0.000 1.051 18 V CA 2.129 64.459 62.300 0.051 0.000 1.036 18 V CB -1.041 30.880 31.823 0.163 0.000 0.654 18 V HN 0.737 nan 8.190 nan 0.000 0.451 19 W N 1.426 122.484 121.300 -0.405 0.000 2.355 19 W HA -0.168 4.492 4.660 0.000 0.000 0.309 19 W C 2.101 178.491 176.519 -0.217 0.000 1.206 19 W CA 2.044 59.043 57.345 -0.576 0.000 1.284 19 W CB -0.386 28.321 29.460 -1.255 0.000 1.145 19 W HN 0.349 nan 8.180 nan 0.000 0.502 20 D N 0.508 120.905 120.400 -0.006 0.000 2.117 20 D HA -0.167 4.473 4.640 0.000 0.000 0.197 20 D C 2.317 178.610 176.300 -0.012 0.000 0.987 20 D CA 1.750 55.760 54.000 0.017 0.000 0.829 20 D CB -0.671 40.164 40.800 0.058 0.000 0.961 20 D HN 0.052 nan 8.370 nan 0.000 0.460 21 V N 1.256 121.182 119.914 0.020 0.000 2.270 21 V HA -0.215 3.905 4.120 0.000 0.000 0.245 21 V C 2.671 178.864 176.094 0.165 0.000 1.043 21 V CA 2.237 64.583 62.300 0.077 0.000 1.014 21 V CB -1.068 30.792 31.823 0.061 0.000 0.645 21 V HN 0.363 nan 8.190 nan 0.000 0.447 22 T N -2.136 112.526 114.554 0.180 0.000 3.007 22 T HA -0.123 4.227 4.350 0.000 0.000 0.270 22 T C 1.297 176.300 174.700 0.505 0.000 1.107 22 T CA 1.381 63.708 62.100 0.379 0.000 1.118 22 T CB -0.363 68.786 68.868 0.469 0.000 0.889 22 T HN 0.466 nan 8.240 nan 0.000 0.506 23 N N 1.205 119.967 118.700 0.103 0.000 2.203 23 N HA 0.065 4.805 4.740 0.000 0.000 0.207 23 N C -0.423 175.040 175.510 -0.079 0.000 1.130 23 N CA 0.047 53.055 53.050 -0.069 0.000 0.861 23 N CB 0.378 38.551 38.487 -0.523 0.000 1.005 23 N HN 0.420 nan 8.380 nan 0.000 0.507 24 D N 1.920 122.360 120.400 0.068 0.000 2.483 24 D HA 0.088 4.728 4.640 0.000 0.000 0.220 24 D C 1.471 177.756 176.300 -0.025 0.000 1.173 24 D CA -0.422 53.576 54.000 -0.004 0.000 0.964 24 D CB 0.204 41.043 40.800 0.065 0.000 1.046 24 D HN -0.092 nan 8.370 nan 0.000 0.517 25 I N 2.327 122.667 120.570 -0.384 0.000 2.315 25 I HA -0.217 3.953 4.170 0.000 0.000 0.251 25 I C 2.009 177.965 176.117 -0.269 0.000 1.125 25 I CA 0.931 61.812 61.300 -0.697 0.000 1.392 25 I CB -0.937 36.525 38.000 -0.897 0.000 1.065 25 I HN 0.429 nan 8.210 nan 0.000 0.424 26 E N 1.553 121.662 120.200 -0.152 0.000 2.160 26 E HA -0.162 4.188 4.350 0.000 0.000 0.195 26 E C 2.030 178.675 176.600 0.076 0.000 0.991 26 E CA 1.641 58.013 56.400 -0.048 0.000 0.810 26 E CB -0.122 29.547 29.700 -0.052 0.000 0.742 26 E HN 0.430 nan 8.360 nan 0.000 0.466 27 A N -1.010 121.908 122.820 0.165 0.000 2.218 27 A HA 0.033 4.353 4.320 0.000 0.000 0.209 27 A C 1.415 179.250 177.584 0.419 0.000 1.168 27 A CA 0.276 52.460 52.037 0.246 0.000 0.804 27 A CB -0.800 18.329 19.000 0.217 0.000 0.834 27 A HN 0.359 nan 8.150 nan 0.000 0.482 28 W N 0.910 122.318 121.300 0.179 0.000 2.321 28 W HA -0.085 4.575 4.660 0.000 0.000 0.306 28 W C -1.010 175.720 176.519 0.351 0.000 1.217 28 W CA 1.980 59.520 57.345 0.325 0.000 1.257 28 W CB -1.730 27.785 29.460 0.091 0.000 1.145 28 W HN 0.304 nan 8.180 nan 0.000 0.509 29 P HA -0.159 nan 4.420 nan 0.000 0.225 29 P C 1.256 178.705 177.300 0.247 0.000 1.148 29 P CA 1.926 65.211 63.100 0.308 0.000 0.779 29 P CB 0.143 31.963 31.700 0.202 0.000 0.780 30 E N -0.796 119.545 120.200 0.236 0.000 2.162 30 E HA 0.031 4.381 4.350 0.000 0.000 0.193 30 E C 1.781 178.468 176.600 0.144 0.000 0.953 30 E CA 0.535 57.030 56.400 0.159 0.000 0.849 30 E CB -1.044 28.731 29.700 0.125 0.000 0.810 30 E HN 0.048 nan 8.360 nan 0.000 0.470 31 L N -0.257 121.083 121.223 0.195 0.000 2.027 31 L HA 0.030 4.371 4.340 0.000 0.000 0.206 31 L C 0.211 177.052 176.870 -0.049 0.000 1.074 31 L CA 0.584 55.463 54.840 0.065 0.000 0.745 31 L CB -0.093 42.017 42.059 0.085 0.000 0.898 31 L HN 0.061 nan 8.230 nan 0.000 0.433 32 F N -0.529 119.428 119.950 0.011 0.000 2.391 32 F HA 0.107 4.634 4.527 0.000 0.000 0.359 32 F C 1.512 177.301 175.800 -0.018 0.000 1.122 32 F CA -0.558 57.423 58.000 -0.032 0.000 1.120 32 F CB 1.114 40.110 39.000 -0.006 0.000 1.142 32 F HN -0.094 nan 8.300 nan 0.000 0.483 33 S N 0.665 116.411 115.700 0.076 0.000 2.447 33 S HA -0.206 4.264 4.470 0.000 0.000 0.233 33 S C 1.690 176.312 174.600 0.036 0.000 1.006 33 S CA 1.219 59.448 58.200 0.048 0.000 0.957 33 S CB -0.456 62.743 63.200 -0.001 0.000 0.773 33 S HN 0.795 nan 8.310 nan 0.000 0.507 34 E N -0.002 120.178 120.200 -0.033 0.000 2.216 34 E HA -0.071 4.279 4.350 0.000 0.000 0.192 34 E C -0.657 175.850 176.600 -0.154 0.000 0.988 34 E CA 0.369 56.672 56.400 -0.161 0.000 0.834 34 E CB 0.050 29.533 29.700 -0.362 0.000 0.772 34 E HN 0.648 nan 8.360 nan 0.000 0.479 35 Y N -0.235 120.167 120.300 0.170 0.000 2.353 35 Y HA 0.423 4.973 4.550 0.000 0.000 0.340 35 Y C 0.843 176.806 175.900 0.105 0.000 0.972 35 Y CA -0.448 57.720 58.100 0.113 0.000 1.157 35 Y CB 1.527 40.039 38.460 0.087 0.000 1.157 35 Y HN 0.006 nan 8.280 nan 0.000 0.495 36 A N 2.655 125.621 122.820 0.243 0.000 1.930 36 A HA 0.077 4.397 4.320 0.000 0.000 0.215 36 A C 0.400 178.053 177.584 0.116 0.000 1.176 36 A CA 0.889 53.016 52.037 0.150 0.000 0.632 36 A CB 0.034 19.101 19.000 0.112 0.000 0.819 36 A HN 0.744 nan 8.150 nan 0.000 0.445 37 E N -2.166 118.084 120.200 0.083 0.000 2.383 37 E HA 0.625 4.975 4.350 0.000 0.000 0.275 37 E C -1.428 175.128 176.600 -0.074 0.000 0.918 37 E CA -0.538 55.868 56.400 0.009 0.000 0.764 37 E CB 2.168 31.848 29.700 -0.033 0.000 1.252 37 E HN 0.274 nan 8.360 nan 0.000 0.449 38 A N 2.438 125.217 122.820 -0.069 0.000 2.679 38 A HA 0.298 4.618 4.320 0.000 0.000 0.288 38 A C -1.044 176.496 177.584 -0.074 0.000 1.160 38 A CA -0.530 51.438 52.037 -0.116 0.000 0.763 38 A CB 0.824 19.798 19.000 -0.043 0.000 1.270 38 A HN 0.564 nan 8.150 nan 0.000 0.417 39 E N 3.483 123.634 120.200 -0.081 0.000 2.145 39 E HA 0.514 4.864 4.350 0.000 0.000 0.270 39 E C -0.923 175.672 176.600 -0.008 0.000 0.906 39 E CA -0.584 55.778 56.400 -0.063 0.000 0.761 39 E CB 0.883 30.538 29.700 -0.076 0.000 1.116 39 E HN 0.654 nan 8.360 nan 0.000 0.408 40 I N 6.196 126.722 120.570 -0.073 0.000 2.533 40 I HA -0.040 4.130 4.170 0.000 0.000 0.284 40 I C 1.116 177.213 176.117 -0.034 0.000 1.109 40 I CA 0.129 61.383 61.300 -0.077 0.000 1.412 40 I CB 0.712 38.529 38.000 -0.305 0.000 1.396 40 I HN 0.674 nan 8.210 nan 0.000 0.543 41 L N 6.352 127.595 121.223 0.032 0.000 2.221 41 L HA 0.209 4.549 4.340 0.000 0.000 0.202 41 L C 0.764 177.642 176.870 0.013 0.000 1.074 41 L CA 0.435 55.283 54.840 0.013 0.000 0.795 41 L CB -0.112 41.961 42.059 0.024 0.000 0.960 41 L HN 0.666 nan 8.230 nan 0.000 0.458 42 R N -1.074 119.453 120.500 0.046 0.000 2.664 42 R HA 0.301 4.641 4.340 0.000 0.000 0.266 42 R C -1.453 174.897 176.300 0.082 0.000 1.046 42 R CA -0.811 55.314 56.100 0.041 0.000 0.885 42 R CB 0.984 31.309 30.300 0.042 0.000 1.254 42 R HN -0.206 nan 8.270 nan 0.000 0.465 43 Q N 1.721 121.554 119.800 0.054 0.000 2.465 43 Q HA 0.141 4.481 4.340 0.000 0.000 0.237 43 Q C -0.906 175.147 176.000 0.089 0.000 1.051 43 Q CA -0.212 55.640 55.803 0.081 0.000 0.874 43 Q CB 1.469 30.219 28.738 0.020 0.000 1.207 43 Q HN 0.565 nan 8.270 nan 0.000 0.508 44 D N 1.715 122.195 120.400 0.135 0.000 2.644 44 D HA 0.084 4.724 4.640 0.000 0.000 0.252 44 D C 1.401 177.767 176.300 0.111 0.000 1.254 44 D CA 0.791 54.872 54.000 0.136 0.000 0.884 44 D CB -0.072 40.877 40.800 0.249 0.000 1.034 44 D HN 0.845 nan 8.370 nan 0.000 0.473 45 G N 1.914 110.761 108.800 0.079 0.000 5.059 45 G HA2 -0.511 3.449 3.960 0.000 0.000 0.336 45 G HA3 -0.511 3.449 3.960 0.000 0.000 0.336 45 G C 1.262 176.202 174.900 0.066 0.000 1.364 45 G CA 0.623 45.758 45.100 0.060 0.000 1.020 45 G HN 0.488 nan 8.290 nan 0.000 0.807 46 D N 2.217 122.662 120.400 0.075 0.000 2.149 46 D HA 0.263 4.903 4.640 0.000 0.000 0.198 46 D C 1.329 177.654 176.300 0.043 0.000 0.990 46 D CA 2.800 56.840 54.000 0.067 0.000 0.839 46 D CB -0.551 40.301 40.800 0.086 0.000 0.948 46 D HN 1.398 nan 8.370 nan 0.000 0.460 47 G N -1.084 107.731 108.800 0.026 0.000 2.896 47 G HA2 0.519 4.480 3.960 0.000 0.000 0.247 47 G HA3 0.519 4.480 3.960 0.000 0.000 0.247 47 G C -1.279 173.606 174.900 -0.025 0.000 1.187 47 G CA -0.363 44.659 45.100 -0.130 0.000 0.837 47 G HN 0.298 nan 8.290 nan 0.000 0.559 48 F N -1.274 118.486 119.950 -0.317 0.000 2.686 48 F HA 0.743 5.270 4.527 0.000 0.000 0.311 48 F C -1.902 173.810 175.800 -0.148 0.000 1.128 48 F CA -1.439 56.448 58.000 -0.188 0.000 0.946 48 F CB 1.531 40.395 39.000 -0.227 0.000 1.336 48 F HN 0.256 nan 8.300 nan 0.000 0.457 49 D N 1.982 122.515 120.400 0.222 0.000 2.256 49 D HA 0.530 5.170 4.640 0.000 0.000 0.246 49 D C -1.133 175.376 176.300 0.348 0.000 1.042 49 D CA 0.120 54.239 54.000 0.197 0.000 0.841 49 D CB 2.384 43.273 40.800 0.148 0.000 1.223 49 D HN 0.555 nan 8.370 nan 0.000 0.470 50 F N -0.895 119.025 119.950 -0.049 0.000 2.613 50 F HA 0.536 5.063 4.527 0.000 0.000 0.310 50 F C -0.841 174.824 175.800 -0.225 0.000 1.085 50 F CA -1.483 56.452 58.000 -0.109 0.000 0.945 50 F CB 1.368 40.312 39.000 -0.094 0.000 1.298 50 F HN 0.104 nan 8.300 nan 0.000 0.455 51 R N 3.084 123.392 120.500 -0.319 0.000 2.368 51 R HA 0.793 5.133 4.340 0.000 0.000 0.302 51 R C -1.820 174.059 176.300 -0.702 0.000 1.002 51 R CA -0.574 55.227 56.100 -0.498 0.000 0.929 51 R CB 1.075 31.218 30.300 -0.263 0.000 1.073 51 R HN 0.946 nan 8.270 nan 0.000 0.464 52 L N 3.440 124.053 121.223 -1.017 0.000 2.362 52 L HA 0.556 4.896 4.340 0.000 0.000 0.271 52 L C -0.700 175.700 176.870 -0.783 0.000 1.002 52 L CA -0.793 53.403 54.840 -1.074 0.000 0.818 52 L CB 2.187 43.206 42.059 -1.734 0.000 1.298 52 L HN 0.600 nan 8.230 nan 0.000 0.420 53 K N 1.236 121.418 120.400 -0.363 0.000 2.535 53 K HA 0.470 4.790 4.320 0.000 0.000 0.250 53 K C -0.711 175.969 176.600 0.133 0.000 0.948 53 K CA -0.497 55.739 56.287 -0.085 0.000 0.796 53 K CB 1.900 34.376 32.500 -0.039 0.000 1.216 53 K HN 0.692 nan 8.250 nan 0.000 0.432 54 T N 0.624 115.342 114.554 0.273 0.000 2.899 54 T HA 0.402 4.752 4.350 0.000 0.000 0.284 54 T C 0.275 175.112 174.700 0.228 0.000 1.004 54 T CA -0.798 61.494 62.100 0.320 0.000 1.043 54 T CB 0.909 70.040 68.868 0.439 0.000 1.013 54 T HN 0.515 nan 8.240 nan 0.000 0.518 55 R N 1.952 122.564 120.500 0.186 0.000 2.490 55 R HA 0.329 4.669 4.340 0.000 0.000 0.278 55 R C -2.105 174.296 176.300 0.168 0.000 1.069 55 R CA -1.828 54.358 56.100 0.143 0.000 1.080 55 R CB 0.264 30.631 30.300 0.112 0.000 1.030 55 R HN 0.604 nan 8.270 nan 0.000 0.491 56 P HA -0.088 nan 4.420 nan 0.000 0.265 56 P C -0.899 176.504 177.300 0.172 0.000 1.187 56 P CA -0.000 63.185 63.100 0.142 0.000 0.766 56 P CB 0.486 32.238 31.700 0.087 0.000 0.820 57 D N 1.870 122.414 120.400 0.239 0.000 2.447 57 D HA 0.170 4.810 4.640 0.000 0.000 0.265 57 D C 1.452 177.859 176.300 0.178 0.000 1.250 57 D CA -0.471 53.685 54.000 0.261 0.000 1.046 57 D CB -0.321 40.757 40.800 0.464 0.000 1.095 57 D HN 0.286 nan 8.370 nan 0.000 0.555 58 A N -0.121 122.799 122.820 0.166 0.000 1.986 58 A HA -0.279 4.041 4.320 0.000 0.000 0.220 58 A C 1.733 179.379 177.584 0.103 0.000 1.171 58 A CA 1.842 53.947 52.037 0.114 0.000 0.640 58 A CB -1.152 17.909 19.000 0.102 0.000 0.811 58 A HN 0.711 nan 8.150 nan 0.000 0.451 59 N N -1.793 116.985 118.700 0.130 0.000 2.412 59 N HA 0.286 5.027 4.740 0.000 0.000 0.184 59 N C 0.936 176.487 175.510 0.067 0.000 1.101 59 N CA 0.390 53.497 53.050 0.094 0.000 0.881 59 N CB 0.235 38.790 38.487 0.114 0.000 0.969 59 N HN 0.619 nan 8.380 nan 0.000 0.459 60 G N 1.637 110.482 108.800 0.076 0.000 2.141 60 G HA2 -0.285 3.675 3.960 0.000 0.000 0.231 60 G HA3 -0.285 3.675 3.960 0.000 0.000 0.231 60 G C 0.060 174.961 174.900 0.001 0.000 0.984 60 G CA -0.386 44.739 45.100 0.042 0.000 0.660 60 G HN 0.333 nan 8.290 nan 0.000 0.525 61 R N 0.070 120.563 120.500 -0.013 0.000 2.357 61 R HA 0.609 4.949 4.340 0.000 0.000 0.296 61 R C -0.404 175.778 176.300 -0.197 0.000 1.052 61 R CA -0.301 55.668 56.100 -0.218 0.000 0.988 61 R CB 0.993 31.044 30.300 -0.416 0.000 1.025 61 R HN 0.087 nan 8.270 nan 0.000 0.469 62 V N 4.748 124.482 119.914 -0.300 0.000 2.656 62 V HA 0.448 4.568 4.120 0.000 0.000 0.307 62 V C -0.600 175.412 176.094 -0.136 0.000 1.051 62 V CA -0.808 61.460 62.300 -0.054 0.000 0.893 62 V CB 1.788 33.618 31.823 0.012 0.000 0.999 62 V HN 0.728 nan 8.190 nan 0.000 0.426 63 W N 2.441 123.838 121.300 0.162 0.000 2.627 63 W HA 0.687 5.347 4.660 -0.000 0.000 0.339 63 W C -0.119 176.592 176.519 0.320 0.000 1.058 63 W CA -0.477 57.027 57.345 0.264 0.000 1.223 63 W CB 2.167 31.851 29.460 0.373 0.000 1.389 63 W HN 0.603 nan 8.180 nan 0.000 0.541 64 E N 2.754 123.279 120.200 0.541 0.000 2.304 64 E HA 0.375 4.725 4.350 0.000 0.000 0.277 64 E C -1.488 175.340 176.600 0.380 0.000 0.898 64 E CA -0.433 56.123 56.400 0.259 0.000 0.764 64 E CB 1.890 31.644 29.700 0.090 0.000 1.216 64 E HN 0.414 nan 8.360 nan 0.000 0.419 65 W N 2.159 123.454 121.300 -0.009 0.000 2.959 65 W HA 0.677 5.337 4.660 0.000 0.000 0.358 65 W C -2.167 174.258 176.519 -0.156 0.000 1.228 65 W CA -0.852 56.463 57.345 -0.050 0.000 1.183 65 W CB 0.466 29.909 29.460 -0.029 0.000 1.467 65 W HN 0.206 nan 8.180 nan 0.000 0.578 66 V N 2.867 122.812 119.914 0.052 0.000 2.604 66 V HA 0.750 4.870 4.120 0.000 0.000 0.305 66 V C -0.254 175.851 176.094 0.019 0.000 1.043 66 V CA -0.405 61.825 62.300 -0.117 0.000 0.888 66 V CB 1.347 33.141 31.823 -0.049 0.000 0.995 66 V HN 0.768 nan 8.190 nan 0.000 0.429 67 S N 2.367 117.985 115.700 -0.135 0.000 2.569 67 S HA 0.644 5.114 4.470 0.000 0.000 0.280 67 S C -1.128 173.419 174.600 -0.089 0.000 1.111 67 S CA -0.743 57.412 58.200 -0.076 0.000 0.887 67 S CB 1.742 64.922 63.200 -0.032 0.000 1.095 67 S HN 0.858 nan 8.310 nan 0.000 0.476 68 H N 1.316 120.178 119.070 -0.347 0.000 2.594 68 H HA 0.606 5.162 4.556 0.000 0.000 0.304 68 H C -0.171 174.896 175.328 -0.435 0.000 1.068 68 H CA -0.268 55.545 56.048 -0.392 0.000 1.308 68 H CB 0.710 30.173 29.762 -0.498 0.000 1.409 68 H HN 0.714 nan 8.280 nan 0.000 0.460 69 R N 4.160 124.088 120.500 -0.954 0.000 2.494 69 R HA 0.526 4.866 4.340 0.000 0.000 0.305 69 R C -1.674 174.009 176.300 -1.027 0.000 0.959 69 R CA -0.864 54.661 56.100 -0.959 0.000 0.864 69 R CB 1.095 30.708 30.300 -1.144 0.000 1.159 69 R HN 0.472 nan 8.270 nan 0.000 0.446 70 V N 6.792 126.373 119.914 -0.554 0.000 2.327 70 V HA 0.340 4.460 4.120 0.000 0.000 0.272 70 V C -2.141 173.891 176.094 -0.104 0.000 1.019 70 V CA -1.525 60.591 62.300 -0.308 0.000 0.814 70 V CB 1.079 32.813 31.823 -0.149 0.000 1.040 70 V HN 0.792 nan 8.190 nan 0.000 0.440 71 P HA 0.354 nan 4.420 nan 0.000 0.278 71 P C -0.934 176.555 177.300 0.315 0.000 1.238 71 P CA -0.056 63.170 63.100 0.210 0.000 0.794 71 P CB 1.748 33.579 31.700 0.218 0.000 0.955 72 D N 1.695 122.370 120.400 0.458 0.000 2.405 72 D HA 0.097 4.737 4.640 0.000 0.000 0.264 72 D C 0.970 177.288 176.300 0.030 0.000 1.240 72 D CA -0.452 53.681 54.000 0.222 0.000 0.893 72 D CB 0.388 41.285 40.800 0.162 0.000 1.198 72 D HN 0.191 nan 8.370 nan 0.000 0.514 73 K N 1.236 121.495 120.400 -0.235 0.000 2.074 73 K HA -0.133 4.187 4.320 0.000 0.000 0.209 73 K C 1.814 178.121 176.600 -0.489 0.000 1.048 73 K CA 1.755 57.463 56.287 -0.966 0.000 0.926 73 K CB -0.146 31.873 32.500 -0.802 0.000 0.713 73 K HN 0.402 nan 8.250 nan 0.000 0.444 74 G N -0.373 108.282 108.800 -0.242 0.000 2.469 74 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 74 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 74 G C 1.245 176.049 174.900 -0.159 0.000 1.136 74 G CA 1.174 46.172 45.100 -0.171 0.000 0.759 74 G HN 0.337 nan 8.290 nan 0.000 0.562 75 S N -0.239 115.400 115.700 -0.102 0.000 2.556 75 S HA 0.216 4.686 4.470 0.000 0.000 0.216 75 S C 0.869 175.467 174.600 -0.004 0.000 0.970 75 S CA -0.434 57.747 58.200 -0.032 0.000 0.912 75 S CB 0.193 63.423 63.200 0.050 0.000 0.790 75 S HN 0.490 nan 8.310 nan 0.000 0.504 76 R N 1.209 121.642 120.500 -0.112 0.000 3.416 76 R HA -0.145 4.195 4.340 0.000 0.000 0.263 76 R C -0.158 176.451 176.300 0.515 0.000 1.053 76 R CA 0.911 57.043 56.100 0.053 0.000 0.705 76 R CB -2.500 27.720 30.300 -0.134 0.000 1.124 76 R HN 0.396 nan 8.270 nan 0.000 0.444 77 T N -1.397 113.489 114.554 0.553 0.000 2.883 77 T HA 0.659 5.009 4.350 0.000 0.000 0.301 77 T C -1.007 174.089 174.700 0.660 0.000 1.158 77 T CA -0.610 61.881 62.100 0.651 0.000 1.007 77 T CB 2.171 71.329 68.868 0.482 0.000 1.186 77 T HN 0.014 nan 8.240 nan 0.000 0.499 78 V N 3.694 123.939 119.914 0.552 0.000 2.760 78 V HA 0.709 4.829 4.120 0.000 0.000 0.309 78 V C -0.422 175.763 176.094 0.152 0.000 1.077 78 V CA -0.923 61.534 62.300 0.262 0.000 0.910 78 V CB 2.168 34.009 31.823 0.029 0.000 1.008 78 V HN 0.883 nan 8.190 nan 0.000 0.424 79 R N 1.747 122.260 120.500 0.021 0.000 2.744 79 R HA 0.930 5.270 4.340 0.000 0.000 0.279 79 R C -0.923 175.315 176.300 -0.104 0.000 0.977 79 R CA -0.530 55.575 56.100 0.008 0.000 0.906 79 R CB 2.493 32.820 30.300 0.045 0.000 1.197 79 R HN 0.948 nan 8.270 nan 0.000 0.463 80 A N 1.080 123.862 122.820 -0.063 0.000 2.610 80 A HA 0.685 5.005 4.320 0.000 0.000 0.291 80 A C -1.899 175.723 177.584 0.065 0.000 1.086 80 A CA -0.815 51.165 52.037 -0.096 0.000 0.677 80 A CB 1.529 20.402 19.000 -0.212 0.000 1.278 80 A HN 0.982 nan 8.150 nan 0.000 0.414 81 H N -0.743 118.323 119.070 -0.007 0.000 3.064 81 H HA 0.759 5.315 4.556 0.000 0.000 0.352 81 H C -0.781 174.561 175.328 0.024 0.000 1.260 81 H CA -1.100 54.956 56.048 0.012 0.000 1.160 81 H CB 0.655 30.439 29.762 0.035 0.000 1.879 81 H HN 0.525 nan 8.280 nan 0.000 0.544 82 R N 1.189 121.729 120.500 0.066 0.000 2.594 82 R HA 0.218 4.558 4.340 0.000 0.000 0.272 82 R C 0.709 177.089 176.300 0.133 0.000 1.074 82 R CA 0.276 56.394 56.100 0.031 0.000 1.105 82 R CB 1.061 31.314 30.300 -0.078 0.000 1.008 82 R HN 0.742 nan 8.270 nan 0.000 0.472 83 V N -2.128 117.844 119.914 0.097 0.000 3.548 83 V HA 0.261 4.381 4.120 0.000 0.000 0.279 83 V C 0.563 176.719 176.094 0.102 0.000 1.446 83 V CA 0.059 62.424 62.300 0.109 0.000 1.023 83 V CB 0.066 31.922 31.823 0.055 0.000 0.820 83 V HN 0.519 nan 8.190 nan 0.000 0.438 84 E N 1.329 121.596 120.200 0.112 0.000 2.312 84 E HA 0.385 4.735 4.350 0.000 0.000 0.259 84 E C -0.511 176.160 176.600 0.120 0.000 1.122 84 E CA -0.400 56.066 56.400 0.110 0.000 0.922 84 E CB 0.868 30.644 29.700 0.126 0.000 1.109 84 E HN 0.179 nan 8.360 nan 0.000 0.442 85 T N 1.397 116.013 114.554 0.104 0.000 2.997 85 T HA 0.381 4.731 4.350 0.000 0.000 0.311 85 T C -0.017 174.749 174.700 0.109 0.000 1.079 85 T CA -0.483 61.678 62.100 0.101 0.000 0.982 85 T CB 0.353 69.266 68.868 0.075 0.000 1.032 85 T HN 0.552 nan 8.240 nan 0.000 0.581 86 G N 3.114 111.998 108.800 0.139 0.000 3.262 86 G HA2 0.554 4.514 3.960 0.000 0.000 0.229 86 G HA3 0.554 4.514 3.960 0.000 0.000 0.229 86 G C -1.713 173.255 174.900 0.113 0.000 1.280 86 G CA -1.062 44.124 45.100 0.143 0.000 0.951 86 G HN 0.230 nan 8.290 nan 0.000 0.589 87 P HA 0.057 nan 4.420 nan 0.000 0.226 87 P C -0.150 177.066 177.300 -0.139 0.000 1.153 87 P CA 0.491 63.553 63.100 -0.062 0.000 0.777 87 P CB 0.118 31.735 31.700 -0.137 0.000 0.794 88 F N 0.351 120.313 119.950 0.019 0.000 2.420 88 F HA 0.373 4.900 4.527 0.000 0.000 0.352 88 F C 1.915 177.731 175.800 0.027 0.000 1.108 88 F CA -0.520 57.482 58.000 0.003 0.000 1.162 88 F CB 0.727 39.697 39.000 -0.050 0.000 1.118 88 F HN -0.100 nan 8.300 nan 0.000 0.510 89 A N 4.242 127.159 122.820 0.162 0.000 1.930 89 A HA 0.005 4.325 4.320 0.000 0.000 0.217 89 A C -0.171 177.589 177.584 0.294 0.000 1.175 89 A CA 1.516 53.655 52.037 0.169 0.000 0.627 89 A CB -0.568 18.507 19.000 0.126 0.000 0.815 89 A HN 0.787 nan 8.150 nan 0.000 0.443 90 Y N -5.060 115.388 120.300 0.247 0.000 2.662 90 Y HA 0.654 5.204 4.550 0.000 0.000 0.334 90 Y C -1.237 174.792 175.900 0.215 0.000 1.185 90 Y CA -2.253 55.958 58.100 0.185 0.000 1.074 90 Y CB 0.791 39.325 38.460 0.124 0.000 1.330 90 Y HN 0.174 nan 8.280 nan 0.000 0.458 91 M N 4.171 123.964 119.600 0.322 0.000 2.274 91 M HA 0.521 5.001 4.480 0.000 0.000 0.272 91 M C -2.629 173.757 176.300 0.143 0.000 1.053 91 M CA -0.779 54.590 55.300 0.115 0.000 0.978 91 M CB 1.479 33.781 32.600 -0.497 0.000 1.836 91 M HN 0.902 nan 8.290 nan 0.000 0.484 92 N N 4.163 122.992 118.700 0.215 0.000 2.262 92 N HA 0.817 5.557 4.740 0.000 0.000 0.295 92 N C -1.838 173.768 175.510 0.160 0.000 1.161 92 N CA -0.984 52.173 53.050 0.178 0.000 0.767 92 N CB 2.122 40.710 38.487 0.168 0.000 1.499 92 N HN 0.887 nan 8.380 nan 0.000 0.476 93 L N -0.029 121.270 121.223 0.126 0.000 2.341 93 L HA 0.614 4.954 4.340 0.000 0.000 0.267 93 L C -1.417 175.578 176.870 0.210 0.000 1.009 93 L CA -0.746 54.185 54.840 0.152 0.000 0.819 93 L CB 2.135 44.211 42.059 0.029 0.000 1.323 93 L HN 0.909 nan 8.230 nan 0.000 0.425 94 H N 3.525 122.720 119.070 0.208 0.000 3.096 94 H HA 0.312 4.868 4.556 0.000 0.000 0.335 94 H C -2.104 173.512 175.328 0.480 0.000 0.990 94 H CA -0.682 55.510 56.048 0.239 0.000 1.393 94 H CB 1.120 31.008 29.762 0.210 0.000 1.742 94 H HN 0.598 nan 8.280 nan 0.000 0.501 95 W N 3.783 125.108 121.300 0.042 0.000 2.573 95 W HA 0.363 5.023 4.660 0.000 0.000 0.326 95 W C -0.200 176.313 176.519 -0.011 0.000 1.049 95 W CA -0.685 56.645 57.345 -0.025 0.000 1.220 95 W CB 1.722 31.135 29.460 -0.079 0.000 1.373 95 W HN 0.539 nan 8.180 nan 0.000 0.507 96 T N -0.241 114.399 114.554 0.144 0.000 2.907 96 T HA 0.695 5.045 4.350 0.000 0.000 0.292 96 T C -1.519 173.282 174.700 0.169 0.000 1.043 96 T CA -0.734 61.493 62.100 0.212 0.000 1.003 96 T CB 1.821 70.727 68.868 0.063 0.000 1.084 96 T HN 0.147 nan 8.240 nan 0.000 0.483 97 Y N 0.581 121.081 120.300 0.333 0.000 2.363 97 Y HA 0.573 5.123 4.550 0.000 0.000 0.325 97 Y C 0.404 176.437 175.900 0.222 0.000 0.984 97 Y CA -1.053 57.262 58.100 0.358 0.000 1.248 97 Y CB 1.485 40.342 38.460 0.662 0.000 1.116 97 Y HN 0.675 nan 8.280 nan 0.000 0.470 98 R N 2.132 122.782 120.500 0.250 0.000 2.393 98 R HA 0.831 5.171 4.340 0.000 0.000 0.310 98 R C -0.470 175.909 176.300 0.130 0.000 0.968 98 R CA -0.754 55.433 56.100 0.146 0.000 0.867 98 R CB 0.921 31.273 30.300 0.087 0.000 1.124 98 R HN 0.779 nan 8.270 nan 0.000 0.450 99 A N 4.106 126.983 122.820 0.094 0.000 2.488 99 A HA 0.386 4.706 4.320 0.000 0.000 0.249 99 A C -0.069 177.551 177.584 0.059 0.000 1.083 99 A CA -0.223 51.864 52.037 0.083 0.000 0.768 99 A CB 0.161 19.190 19.000 0.049 0.000 1.017 99 A HN 0.631 nan 8.150 nan 0.000 0.496 100 V N -0.793 119.155 119.914 0.058 0.000 3.160 100 V HA 0.881 5.001 4.120 0.000 0.000 0.310 100 V C 0.360 176.476 176.094 0.036 0.000 1.181 100 V CA -0.795 61.528 62.300 0.038 0.000 1.047 100 V CB 1.093 32.932 31.823 0.028 0.000 1.068 100 V HN 1.767 nan 8.190 nan 0.000 0.441 101 A N 1.062 123.898 122.820 0.026 0.000 2.537 101 A HA 0.511 4.831 4.320 0.000 0.000 0.260 101 A C 1.597 179.199 177.584 0.030 0.000 1.082 101 A CA 0.895 52.947 52.037 0.026 0.000 0.765 101 A CB -1.067 17.944 19.000 0.018 0.000 1.019 101 A HN 2.877 nan 8.150 nan 0.000 0.507 102 G N 1.285 110.108 108.800 0.039 0.000 2.179 102 G HA2 0.169 4.129 3.960 0.000 0.000 0.260 102 G HA3 0.169 4.129 3.960 0.000 0.000 0.260 102 G C 1.135 176.069 174.900 0.057 0.000 0.977 102 G CA 0.827 45.955 45.100 0.047 0.000 0.641 102 G HN 2.596 nan 8.290 nan 0.000 0.533 103 G N -2.345 106.488 108.800 0.056 0.000 2.450 103 G HA2 0.652 4.612 3.960 0.000 0.000 0.273 103 G HA3 0.652 4.612 3.960 0.000 0.000 0.273 103 G C -1.052 173.898 174.900 0.083 0.000 1.221 103 G CA 0.705 45.843 45.100 0.062 0.000 0.900 103 G HN 0.974 nan 8.290 nan 0.000 0.483 104 T N 0.724 115.332 114.554 0.089 0.000 2.841 104 T HA 0.551 4.901 4.350 0.000 0.000 0.285 104 T C -0.831 173.919 174.700 0.082 0.000 0.991 104 T CA -0.409 61.778 62.100 0.146 0.000 0.966 104 T CB 2.010 71.028 68.868 0.250 0.000 0.962 104 T HN 0.588 nan 8.240 nan 0.000 0.438 105 E N 4.090 124.331 120.200 0.068 0.000 2.130 105 E HA 0.376 4.726 4.350 0.000 0.000 0.284 105 E C -0.521 176.050 176.600 -0.048 0.000 1.018 105 E CA -0.521 55.870 56.400 -0.013 0.000 0.817 105 E CB 0.595 30.286 29.700 -0.016 0.000 1.078 105 E HN 0.525 nan 8.360 nan 0.000 0.396 106 M N 4.342 123.835 119.600 -0.178 0.000 2.188 106 M HA 0.329 4.809 4.480 0.000 0.000 0.357 106 M C -0.021 176.063 176.300 -0.360 0.000 1.204 106 M CA -0.282 54.823 55.300 -0.325 0.000 1.095 106 M CB 1.413 33.710 32.600 -0.505 0.000 1.604 106 M HN 0.356 nan 8.290 nan 0.000 0.464 107 R N 2.974 123.344 120.500 -0.217 0.000 2.451 107 R HA 0.411 4.751 4.340 0.000 0.000 0.307 107 R C -2.141 174.206 176.300 0.077 0.000 0.965 107 R CA -0.473 55.546 56.100 -0.135 0.000 0.865 107 R CB 1.348 31.615 30.300 -0.055 0.000 1.174 107 R HN 0.597 nan 8.270 nan 0.000 0.455 108 W N 4.285 125.427 121.300 -0.263 0.000 2.417 108 W HA 0.452 5.112 4.660 0.000 0.000 0.315 108 W C -0.757 175.780 176.519 0.031 0.000 1.045 108 W CA -0.889 56.342 57.345 -0.191 0.000 1.221 108 W CB 1.692 30.887 29.460 -0.441 0.000 1.309 108 W HN 0.126 nan 8.180 nan 0.000 0.453 109 V N 3.937 124.080 119.914 0.381 0.000 2.540 109 V HA 0.448 4.569 4.120 0.000 0.000 0.302 109 V C -0.336 175.962 176.094 0.340 0.000 1.035 109 V CA -0.992 61.493 62.300 0.308 0.000 0.873 109 V CB 1.765 33.750 31.823 0.270 0.000 0.992 109 V HN 0.403 nan 8.190 nan 0.000 0.428 110 Q N 3.227 123.211 119.800 0.306 0.000 2.337 110 Q HA 0.578 4.918 4.340 0.000 0.000 0.270 110 Q C -1.196 175.033 176.000 0.382 0.000 1.043 110 Q CA -0.566 55.419 55.803 0.304 0.000 0.794 110 Q CB 2.981 31.858 28.738 0.232 0.000 1.281 110 Q HN 0.701 nan 8.270 nan 0.000 0.446 111 E N 3.033 123.463 120.200 0.383 0.000 2.199 111 E HA 0.578 4.928 4.350 0.000 0.000 0.265 111 E C -1.064 175.854 176.600 0.529 0.000 0.882 111 E CA -0.466 56.170 56.400 0.394 0.000 0.759 111 E CB 1.407 31.291 29.700 0.306 0.000 1.148 111 E HN 0.440 nan 8.360 nan 0.000 0.412 112 F N -0.503 119.527 119.950 0.134 0.000 2.831 112 F HA 0.700 5.227 4.527 0.000 0.000 0.318 112 F C -1.806 173.762 175.800 -0.387 0.000 1.174 112 F CA -1.242 56.669 58.000 -0.148 0.000 0.918 112 F CB 1.564 40.586 39.000 0.037 0.000 1.364 112 F HN 0.204 nan 8.300 nan 0.000 0.475 113 D N 1.167 121.246 120.400 -0.536 0.000 2.966 113 D HA 0.437 5.077 4.640 0.000 0.000 0.222 113 D C -1.279 174.954 176.300 -0.113 0.000 1.292 113 D CA -0.332 53.416 54.000 -0.420 0.000 0.907 113 D CB 1.785 42.295 40.800 -0.484 0.000 1.621 113 D HN 0.587 nan 8.370 nan 0.000 0.557 114 M N 1.842 121.396 119.600 -0.076 0.000 2.250 114 M HA 0.324 4.804 4.480 0.000 0.000 0.344 114 M C 0.469 176.714 176.300 -0.091 0.000 1.150 114 M CA -0.250 54.988 55.300 -0.104 0.000 1.147 114 M CB 0.636 33.165 32.600 -0.119 0.000 1.498 114 M HN 0.213 nan 8.290 nan 0.000 0.461 115 K N 2.839 123.198 120.400 -0.067 0.000 2.237 115 K HA 0.293 4.613 4.320 0.000 0.000 0.270 115 K C -2.123 174.447 176.600 -0.051 0.000 1.015 115 K CA -1.342 54.929 56.287 -0.027 0.000 0.949 115 K CB 0.044 32.545 32.500 0.002 0.000 0.976 115 K HN 0.403 nan 8.250 nan 0.000 0.472 116 P HA -0.055 nan 4.420 nan 0.000 0.268 116 P C 0.484 177.762 177.300 -0.036 0.000 1.204 116 P CA 0.463 63.532 63.100 -0.053 0.000 0.768 116 P CB 0.743 32.423 31.700 -0.034 0.000 0.842 117 G N 1.480 110.255 108.800 -0.042 0.000 2.176 117 G HA2 -0.173 3.787 3.960 0.000 0.000 0.253 117 G HA3 -0.173 3.787 3.960 0.000 0.000 0.253 117 G C 0.404 175.294 174.900 -0.017 0.000 0.979 117 G CA 0.093 45.177 45.100 -0.027 0.000 0.641 117 G HN 0.893 nan 8.290 nan 0.000 0.530 118 A N 0.698 123.503 122.820 -0.024 0.000 2.445 118 A HA 0.660 4.980 4.320 0.000 0.000 0.242 118 A C 0.011 177.622 177.584 0.044 0.000 1.075 118 A CA 0.030 52.062 52.037 -0.007 0.000 0.777 118 A CB 0.331 19.301 19.000 -0.051 0.000 1.013 118 A HN 0.110 nan 8.150 nan 0.000 0.493 119 P HA -0.132 nan 4.420 nan 0.000 0.218 119 P C -0.194 177.282 177.300 0.293 0.000 1.152 119 P CA 1.319 64.533 63.100 0.189 0.000 0.857 119 P CB 0.016 31.860 31.700 0.239 0.000 0.787 120 F N -0.019 119.929 119.950 -0.003 0.000 2.458 120 F HA 0.250 4.777 4.527 0.000 0.000 0.336 120 F C 0.814 176.573 175.800 -0.069 0.000 1.114 120 F CA -1.736 56.280 58.000 0.027 0.000 0.987 120 F CB 0.617 39.653 39.000 0.061 0.000 1.130 120 F HN -0.157 nan 8.300 nan 0.000 0.458 121 D N 0.638 121.028 120.400 -0.018 0.000 2.478 121 D HA 0.187 4.827 4.640 0.000 0.000 0.263 121 D C 0.637 176.936 176.300 -0.002 0.000 1.153 121 D CA -0.547 53.394 54.000 -0.098 0.000 1.038 121 D CB 0.288 40.939 40.800 -0.247 0.000 1.120 121 D HN 0.514 nan 8.370 nan 0.000 0.564 122 N N -0.628 118.044 118.700 -0.046 0.000 2.060 122 N HA -0.269 4.471 4.740 0.000 0.000 0.195 122 N C 1.736 177.302 175.510 0.093 0.000 1.028 122 N CA 1.628 54.680 53.050 0.003 0.000 0.861 122 N CB -0.185 38.216 38.487 -0.143 0.000 1.029 122 N HN 0.564 nan 8.380 nan 0.000 0.428 123 A N 1.087 123.921 122.820 0.024 0.000 1.865 123 A HA -0.195 4.125 4.320 0.000 0.000 0.217 123 A C 1.739 179.468 177.584 0.240 0.000 1.191 123 A CA 1.412 53.505 52.037 0.095 0.000 0.623 123 A CB -1.032 17.991 19.000 0.039 0.000 0.826 123 A HN 0.441 nan 8.150 nan 0.000 0.444 124 H N -2.433 116.679 119.070 0.068 0.000 2.326 124 H HA -0.117 4.439 4.556 0.000 0.000 0.301 124 H C 2.154 177.661 175.328 0.299 0.000 1.081 124 H CA 1.470 57.557 56.048 0.066 0.000 1.334 124 H CB -0.100 29.547 29.762 -0.193 0.000 1.385 124 H HN 0.493 nan 8.280 nan 0.000 0.504 125 M N 0.715 120.631 119.600 0.526 0.000 2.159 125 M HA -0.126 4.354 4.480 0.000 0.000 0.263 125 M C 2.027 178.558 176.300 0.384 0.000 1.063 125 M CA 1.506 57.087 55.300 0.468 0.000 1.110 125 M CB -0.340 32.457 32.600 0.328 0.000 1.374 125 M HN 0.015 nan 8.290 nan 0.000 0.411 126 T N 0.534 115.359 114.554 0.452 0.000 2.746 126 T HA -0.086 4.264 4.350 0.000 0.000 0.267 126 T C 1.782 176.631 174.700 0.248 0.000 1.039 126 T CA 1.659 64.001 62.100 0.403 0.000 1.142 126 T CB -0.604 68.447 68.868 0.306 0.000 0.866 126 T HN 0.560 nan 8.240 nan 0.000 0.444 127 A N 0.679 123.638 122.820 0.233 0.000 1.898 127 A HA -0.129 4.191 4.320 0.000 0.000 0.216 127 A C 2.006 179.686 177.584 0.161 0.000 1.181 127 A CA 2.091 54.227 52.037 0.166 0.000 0.620 127 A CB -0.902 18.185 19.000 0.145 0.000 0.819 127 A HN 0.631 nan 8.150 nan 0.000 0.442 128 H N -0.026 119.127 119.070 0.138 0.000 2.321 128 H HA -0.012 4.544 4.556 0.000 0.000 0.300 128 H C 1.764 177.082 175.328 -0.017 0.000 1.087 128 H CA 2.026 58.127 56.048 0.089 0.000 1.319 128 H CB -0.223 29.625 29.762 0.143 0.000 1.379 128 H HN 0.359 nan 8.280 nan 0.000 0.501 129 L N -0.321 120.911 121.223 0.015 0.000 2.093 129 L HA -0.154 4.186 4.340 0.000 0.000 0.208 129 L C 2.164 179.012 176.870 -0.037 0.000 1.085 129 L CA 1.531 56.328 54.840 -0.071 0.000 0.755 129 L CB -0.457 41.561 42.059 -0.069 0.000 0.904 129 L HN 0.416 nan 8.230 nan 0.000 0.435 130 N N -0.930 117.778 118.700 0.013 0.000 2.084 130 N HA -0.159 4.581 4.740 0.000 0.000 0.190 130 N C 1.693 177.175 175.510 -0.047 0.000 1.030 130 N CA 1.708 54.762 53.050 0.006 0.000 0.849 130 N CB -0.024 38.483 38.487 0.033 0.000 1.012 130 N HN 0.222 nan 8.380 nan 0.000 0.423 131 T N -0.082 114.430 114.554 -0.069 0.000 2.652 131 T HA -0.179 4.171 4.350 0.000 0.000 0.267 131 T C 2.293 176.911 174.700 -0.137 0.000 1.039 131 T CA 1.963 64.004 62.100 -0.098 0.000 1.153 131 T CB -0.708 68.099 68.868 -0.102 0.000 0.863 131 T HN 0.524 nan 8.240 nan 0.000 0.428 132 T N 0.286 114.717 114.554 -0.205 0.000 2.777 132 T HA -0.120 4.230 4.350 0.000 0.000 0.266 132 T C 2.121 176.763 174.700 -0.097 0.000 1.040 132 T CA 1.739 63.727 62.100 -0.186 0.000 1.141 132 T CB -1.115 67.590 68.868 -0.271 0.000 0.868 132 T HN 0.278 nan 8.240 nan 0.000 0.444 133 T N 1.654 116.176 114.554 -0.053 0.000 2.708 133 T HA -0.044 4.306 4.350 0.000 0.000 0.266 133 T C 2.222 176.842 174.700 -0.134 0.000 1.037 133 T CA 1.311 63.417 62.100 0.010 0.000 1.146 133 T CB -0.274 68.635 68.868 0.067 0.000 0.865 133 T HN 0.423 nan 8.240 nan 0.000 0.435 134 R N 0.770 121.184 120.500 -0.143 0.000 2.081 134 R HA -0.008 4.332 4.340 0.000 0.000 0.235 134 R C 2.804 178.990 176.300 -0.189 0.000 1.131 134 R CA 1.292 57.280 56.100 -0.186 0.000 0.960 134 R CB -0.488 29.731 30.300 -0.135 0.000 0.856 134 R HN 0.367 nan 8.270 nan 0.000 0.436 135 A N 1.428 124.159 122.820 -0.147 0.000 1.877 135 A HA -0.212 4.108 4.320 0.000 0.000 0.216 135 A C 1.767 179.248 177.584 -0.171 0.000 1.186 135 A CA 1.737 53.692 52.037 -0.137 0.000 0.620 135 A CB -0.716 18.220 19.000 -0.107 0.000 0.822 135 A HN 0.419 nan 8.150 nan 0.000 0.443 136 N N -0.647 117.952 118.700 -0.168 0.000 2.084 136 N HA -0.135 4.605 4.740 0.000 0.000 0.190 136 N C 1.891 177.162 175.510 -0.398 0.000 1.030 136 N CA 1.705 54.618 53.050 -0.229 0.000 0.849 136 N CB -0.270 38.203 38.487 -0.024 0.000 1.012 136 N HN 0.458 nan 8.380 nan 0.000 0.423 137 M N 0.755 120.068 119.600 -0.478 0.000 2.213 137 M HA -0.149 4.331 4.480 0.000 0.000 0.263 137 M C 1.657 177.700 176.300 -0.429 0.000 1.062 137 M CA 1.438 56.348 55.300 -0.650 0.000 1.105 137 M CB -0.193 31.906 32.600 -0.835 0.000 1.385 137 M HN 0.187 nan 8.290 nan 0.000 0.417 138 E N -0.145 119.865 120.200 -0.315 0.000 2.107 138 E HA -0.168 4.182 4.350 0.000 0.000 0.191 138 E C 2.095 178.575 176.600 -0.199 0.000 0.982 138 E CA 0.742 57.005 56.400 -0.228 0.000 0.809 138 E CB -0.133 29.462 29.700 -0.175 0.000 0.756 138 E HN 0.424 nan 8.360 nan 0.000 0.459 139 R N 1.075 121.450 120.500 -0.208 0.000 2.075 139 R HA -0.112 4.228 4.340 0.000 0.000 0.232 139 R C 2.279 178.462 176.300 -0.196 0.000 1.126 139 R CA 1.059 57.054 56.100 -0.175 0.000 0.963 139 R CB -0.172 30.027 30.300 -0.167 0.000 0.858 139 R HN 0.124 nan 8.270 nan 0.000 0.435 140 I N 1.199 121.598 120.570 -0.286 0.000 2.226 140 I HA -0.306 3.864 4.170 0.000 0.000 0.245 140 I C 2.653 178.658 176.117 -0.187 0.000 1.100 140 I CA 1.445 62.580 61.300 -0.275 0.000 1.374 140 I CB -0.313 37.453 38.000 -0.390 0.000 1.057 140 I HN 0.279 nan 8.210 nan 0.000 0.413 141 K N 1.304 121.584 120.400 -0.201 0.000 2.009 141 K HA -0.270 4.050 4.320 0.000 0.000 0.210 141 K C 2.367 178.910 176.600 -0.095 0.000 1.049 141 K CA 1.556 57.755 56.287 -0.146 0.000 0.929 141 K CB -0.121 32.282 32.500 -0.162 0.000 0.714 141 K HN 0.022 nan 8.250 nan 0.000 0.440 142 K N 1.391 121.733 120.400 -0.097 0.000 2.032 142 K HA -0.143 4.177 4.320 0.000 0.000 0.209 142 K C 2.080 178.654 176.600 -0.044 0.000 1.048 142 K CA 1.623 57.871 56.287 -0.064 0.000 0.927 142 K CB -0.346 32.114 32.500 -0.067 0.000 0.712 142 K HN 0.304 nan 8.250 nan 0.000 0.441 143 I N 0.836 121.373 120.570 -0.055 0.000 2.179 143 I HA -0.284 3.886 4.170 0.000 0.000 0.242 143 I C 2.465 178.575 176.117 -0.011 0.000 1.088 143 I CA 1.066 62.348 61.300 -0.031 0.000 1.357 143 I CB -0.202 37.774 38.000 -0.039 0.000 1.051 143 I HN 0.088 nan 8.210 nan 0.000 0.409 144 I N 0.594 121.150 120.570 -0.023 0.000 2.226 144 I HA -0.281 3.889 4.170 0.000 0.000 0.245 144 I C 2.404 178.543 176.117 0.036 0.000 1.100 144 I CA 1.583 62.881 61.300 -0.003 0.000 1.374 144 I CB -0.433 37.550 38.000 -0.028 0.000 1.057 144 I HN 0.272 nan 8.210 nan 0.000 0.413 145 E N 0.403 120.620 120.200 0.029 0.000 2.150 145 E HA -0.267 4.083 4.350 0.000 0.000 0.193 145 E C 1.625 178.271 176.600 0.077 0.000 0.985 145 E CA 1.444 57.890 56.400 0.076 0.000 0.814 145 E CB -0.099 29.624 29.700 0.037 0.000 0.752 145 E HN 0.445 nan 8.360 nan 0.000 0.466 146 D N 0.877 121.301 120.400 0.039 0.000 2.097 146 D HA -0.156 4.484 4.640 0.000 0.000 0.197 146 D C 2.019 178.345 176.300 0.043 0.000 0.984 146 D CA 1.345 55.362 54.000 0.028 0.000 0.826 146 D CB 0.068 40.875 40.800 0.011 0.000 0.973 146 D HN 0.130 nan 8.370 nan 0.000 0.460 147 R N -0.753 119.781 120.500 0.056 0.000 2.148 147 R HA -0.093 4.247 4.340 0.000 0.000 0.227 147 R C 2.348 178.715 176.300 0.111 0.000 1.103 147 R CA 1.326 57.465 56.100 0.064 0.000 0.983 147 R CB -1.004 29.330 30.300 0.056 0.000 0.874 147 R HN 0.390 nan 8.270 nan 0.000 0.451 148 H N 1.108 120.182 119.070 0.006 0.000 2.491 148 H HA 0.074 4.630 4.556 0.000 0.000 0.290 148 H C 0.046 175.379 175.328 0.008 0.000 1.050 148 H CA 0.154 56.208 56.048 0.010 0.000 1.309 148 H CB 0.327 30.096 29.762 0.011 0.000 1.392 148 H HN 0.108 nan 8.280 nan 0.000 0.554 149 R N 1.553 122.037 120.500 -0.026 0.000 2.370 149 R HA 0.003 4.343 4.340 0.000 0.000 0.309 149 R C 0.484 176.750 176.300 -0.057 0.000 1.059 149 R CA 0.073 56.116 56.100 -0.095 0.000 0.981 149 R CB 0.579 30.851 30.300 -0.047 0.000 0.972 149 R HN 0.525 nan 8.270 nan 0.000 0.437 150 E N 1.451 121.603 120.200 -0.079 0.000 2.472 150 E HA 0.038 4.388 4.350 0.000 0.000 0.196 150 E C 1.054 177.636 176.600 -0.030 0.000 1.033 150 E CA -0.139 56.238 56.400 -0.039 0.000 0.886 150 E CB 0.741 30.418 29.700 -0.037 0.000 0.944 150 E HN 0.732 nan 8.360 nan 0.000 0.492 151 G N 0.950 109.728 108.800 -0.037 0.000 2.509 151 G HA2 0.107 4.067 3.960 0.000 0.000 0.269 151 G HA3 0.107 4.067 3.960 0.000 0.000 0.269 151 G C 0.071 174.960 174.900 -0.018 0.000 1.416 151 G CA -0.339 44.745 45.100 -0.026 0.000 1.052 151 G HN -0.019 nan 8.290 nan 0.000 0.542 152 Q N 0.000 119.791 119.800 -0.015 0.000 2.315 152 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 152 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 152 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481