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 3h6s_1_F DATA FIRST_RESID 1 DATA SEQUENCE MASLEDGTYR LRAVTTSNPD PGVGGEYATV EGARQPVKAE PSTPPFFERQ DATA SEQUENCE IWQVTRNSDG QSTIKYQGLN APFEYGFSYD QXEQNAPVXA GDPKEYILQL DATA SEQUENCE VPSTTDVYII RAPIQRVGVD VEVGVQGNNL VYKFFPVDGS GGDRPAWRFT DATA SEQUENCE RE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.352 176.300 0.086 0.000 1.140 1 M CA 0.000 55.351 55.300 0.085 0.000 0.988 1 M CB 0.000 32.650 32.600 0.084 0.000 1.302 2 A N 2.489 125.353 122.820 0.073 0.000 2.511 2 A HA 0.526 4.846 4.320 0.000 0.000 0.242 2 A C 0.341 178.008 177.584 0.138 0.000 1.069 2 A CA 0.234 52.314 52.037 0.072 0.000 0.763 2 A CB 0.177 19.196 19.000 0.033 0.000 1.001 2 A HN 0.791 nan 8.150 nan 0.000 0.498 3 S N 1.771 117.510 115.700 0.065 0.000 2.546 3 S HA 0.254 4.724 4.470 0.000 0.000 0.290 3 S C -0.089 174.511 174.600 -0.001 0.000 1.262 3 S CA -0.012 58.201 58.200 0.022 0.000 1.083 3 S CB -0.435 62.773 63.200 0.014 0.000 0.859 3 S HN 0.448 nan 8.310 nan 0.000 0.495 4 L N 2.684 123.834 121.223 -0.122 0.000 2.334 4 L HA 0.512 4.852 4.340 0.000 0.000 0.275 4 L C 0.491 177.333 176.870 -0.046 0.000 1.036 4 L CA -0.440 54.317 54.840 -0.139 0.000 0.807 4 L CB 0.595 42.369 42.059 -0.475 0.000 1.231 4 L HN 0.632 nan 8.230 nan 0.000 0.438 5 E N 0.499 120.748 120.200 0.082 0.000 2.301 5 E HA 0.152 4.502 4.350 0.000 0.000 0.275 5 E C -0.938 175.759 176.600 0.162 0.000 1.030 5 E CA -0.754 55.706 56.400 0.099 0.000 0.852 5 E CB 0.764 30.528 29.700 0.108 0.000 1.060 5 E HN 0.503 nan 8.360 nan 0.000 0.401 6 D N 2.034 122.492 120.400 0.096 0.000 2.525 6 D HA 0.345 4.985 4.640 0.000 0.000 0.235 6 D C 0.134 176.514 176.300 0.133 0.000 1.137 6 D CA 1.428 55.494 54.000 0.109 0.000 0.868 6 D CB 1.107 41.938 40.800 0.051 0.000 1.180 6 D HN 0.664 nan 8.370 nan 0.000 0.465 7 G N 0.358 109.266 108.800 0.181 0.000 2.327 7 G HA2 0.378 4.338 3.960 0.000 0.000 0.291 7 G HA3 0.378 4.338 3.960 0.000 0.000 0.291 7 G C -0.956 173.986 174.900 0.070 0.000 1.290 7 G CA -0.426 44.697 45.100 0.038 0.000 0.857 7 G HN 0.512 nan 8.290 nan 0.000 0.520 8 T N -1.633 112.842 114.554 -0.132 0.000 2.875 8 T HA 0.773 5.123 4.350 0.000 0.000 0.284 8 T C -0.835 173.703 174.700 -0.269 0.000 0.995 8 T CA -0.280 61.779 62.100 -0.068 0.000 1.060 8 T CB 1.563 70.370 68.868 -0.101 0.000 0.967 8 T HN 0.599 nan 8.240 nan 0.000 0.476 9 Y N -0.379 119.983 120.300 0.103 0.000 2.644 9 Y HA 0.597 5.147 4.550 0.000 0.000 0.338 9 Y C 0.348 176.336 175.900 0.146 0.000 1.119 9 Y CA -1.467 56.714 58.100 0.135 0.000 1.060 9 Y CB 2.043 40.633 38.460 0.216 0.000 1.294 9 Y HN 0.510 nan 8.280 nan 0.000 0.472 10 R N 1.184 121.871 120.500 0.312 0.000 2.589 10 R HA 0.647 4.987 4.340 0.000 0.000 0.293 10 R C -1.887 174.572 176.300 0.265 0.000 0.963 10 R CA -1.094 55.183 56.100 0.294 0.000 0.905 10 R CB 1.787 32.203 30.300 0.194 0.000 1.144 10 R HN 0.356 nan 8.270 nan 0.000 0.459 11 L N 2.905 124.275 121.223 0.245 0.000 2.316 11 L HA 0.425 4.765 4.340 0.000 0.000 0.280 11 L C 0.096 177.153 176.870 0.312 0.000 1.006 11 L CA -0.173 54.665 54.840 -0.003 0.000 0.836 11 L CB 1.305 43.068 42.059 -0.493 0.000 1.221 11 L HN 0.385 nan 8.230 nan 0.000 0.418 12 R N 2.801 123.396 120.500 0.159 0.000 2.346 12 R HA 0.782 5.122 4.340 0.000 0.000 0.311 12 R C -0.392 175.744 176.300 -0.275 0.000 0.983 12 R CA -0.638 55.308 56.100 -0.257 0.000 0.880 12 R CB 1.325 31.346 30.300 -0.465 0.000 1.100 12 R HN 0.721 nan 8.270 nan 0.000 0.453 13 A N 4.073 126.551 122.820 -0.570 0.000 2.491 13 A HA 0.367 4.688 4.320 0.000 0.000 0.261 13 A C -0.397 176.788 177.584 -0.665 0.000 1.101 13 A CA -0.142 51.243 52.037 -1.086 0.000 0.772 13 A CB 0.481 19.017 19.000 -0.773 0.000 1.043 13 A HN 0.537 nan 8.150 nan 0.000 0.501 14 V N 1.767 121.272 119.914 -0.681 0.000 3.076 14 V HA 0.722 4.842 4.120 0.000 0.000 0.311 14 V C 0.196 176.083 176.094 -0.344 0.000 1.346 14 V CA -0.341 61.727 62.300 -0.388 0.000 1.056 14 V CB 2.585 34.253 31.823 -0.260 0.000 1.093 14 V HN 0.942 nan 8.190 nan 0.000 0.468 15 T N -0.453 113.972 114.554 -0.216 0.000 2.896 15 T HA 0.283 4.633 4.350 0.000 0.000 0.297 15 T C 0.636 175.261 174.700 -0.124 0.000 1.108 15 T CA 0.215 62.214 62.100 -0.168 0.000 1.004 15 T CB 1.810 70.597 68.868 -0.135 0.000 1.159 15 T HN 0.761 nan 8.240 nan 0.000 0.499 16 T N 1.104 115.588 114.554 -0.115 0.000 2.788 16 T HA -0.063 4.287 4.350 0.000 0.000 0.268 16 T C 2.013 176.665 174.700 -0.080 0.000 1.044 16 T CA 1.717 63.758 62.100 -0.098 0.000 1.139 16 T CB -0.128 68.671 68.868 -0.113 0.000 0.867 16 T HN 0.454 nan 8.240 nan 0.000 0.454 17 S N 0.989 116.644 115.700 -0.075 0.000 2.436 17 S HA 0.067 4.537 4.470 0.000 0.000 0.228 17 S C 1.045 175.612 174.600 -0.055 0.000 1.014 17 S CA 0.394 58.559 58.200 -0.058 0.000 0.950 17 S CB -0.015 63.156 63.200 -0.050 0.000 0.784 17 S HN 0.364 nan 8.310 nan 0.000 0.504 18 N N 0.628 119.289 118.700 -0.066 0.000 2.752 18 N HA 0.245 4.985 4.740 0.000 0.000 0.260 18 N C -2.367 173.100 175.510 -0.073 0.000 1.562 18 N CA -1.811 51.202 53.050 -0.062 0.000 0.788 18 N CB 1.184 39.633 38.487 -0.062 0.000 1.192 18 N HN 0.015 nan 8.380 nan 0.000 0.503 19 P HA 0.012 nan 4.420 nan 0.000 0.226 19 P C -0.480 176.792 177.300 -0.047 0.000 1.153 19 P CA 0.907 63.970 63.100 -0.061 0.000 0.777 19 P CB 0.526 32.197 31.700 -0.048 0.000 0.794 20 D N -0.400 119.978 120.400 -0.038 0.000 2.363 20 D HA 0.232 4.872 4.640 0.000 0.000 0.258 20 D C -2.059 174.225 176.300 -0.027 0.000 1.259 20 D CA -1.913 52.072 54.000 -0.024 0.000 0.921 20 D CB 0.752 41.551 40.800 -0.003 0.000 1.201 20 D HN -0.145 nan 8.370 nan 0.000 0.524 21 P HA 0.197 nan 4.420 nan 0.000 0.230 21 P C 0.536 177.825 177.300 -0.019 0.000 1.158 21 P CA 0.716 63.793 63.100 -0.039 0.000 0.769 21 P CB 0.309 31.972 31.700 -0.062 0.000 0.807 22 G N -1.074 107.723 108.800 -0.006 0.000 2.378 22 G HA2 -0.096 3.865 3.960 0.000 0.000 0.198 22 G HA3 -0.096 3.865 3.960 0.000 0.000 0.198 22 G C -0.269 174.646 174.900 0.026 0.000 1.223 22 G CA -0.457 44.649 45.100 0.011 0.000 1.088 22 G HN 0.287 nan 8.290 nan 0.000 0.530 23 V N -0.049 119.885 119.914 0.034 0.000 3.319 23 V HA 0.703 4.823 4.120 0.000 0.000 0.303 23 V C 1.833 177.963 176.094 0.060 0.000 1.094 23 V CA 1.390 63.722 62.300 0.054 0.000 1.106 23 V CB 0.663 32.518 31.823 0.052 0.000 1.099 23 V HN 3.102 nan 8.190 nan 0.000 0.476 24 G N 1.140 109.998 108.800 0.096 0.000 2.527 24 G HA2 0.328 4.288 3.960 0.000 0.000 0.268 24 G HA3 0.328 4.288 3.960 0.000 0.000 0.268 24 G C 1.193 176.161 174.900 0.113 0.000 1.175 24 G CA 0.475 45.643 45.100 0.113 0.000 0.962 24 G HN 3.246 nan 8.290 nan 0.000 0.560 25 G N -1.388 107.445 108.800 0.055 0.000 2.660 25 G HA2 0.350 4.311 3.960 0.000 0.000 0.247 25 G HA3 0.350 4.311 3.960 0.000 0.000 0.247 25 G C -0.501 174.383 174.900 -0.027 0.000 1.328 25 G CA 0.918 45.996 45.100 -0.036 0.000 0.884 25 G HN 1.510 nan 8.290 nan 0.000 0.531 26 E N -1.094 118.978 120.200 -0.213 0.000 2.266 26 E HA 0.662 5.012 4.350 0.000 0.000 0.268 26 E C -1.364 175.039 176.600 -0.327 0.000 0.879 26 E CA -0.627 55.696 56.400 -0.129 0.000 0.762 26 E CB 1.853 31.501 29.700 -0.088 0.000 1.199 26 E HN 0.490 nan 8.360 nan 0.000 0.422 27 Y N 0.050 120.414 120.300 0.105 0.000 2.499 27 Y HA 0.539 5.089 4.550 0.000 0.000 0.347 27 Y C 0.060 176.097 175.900 0.227 0.000 0.987 27 Y CA -1.247 56.972 58.100 0.199 0.000 1.044 27 Y CB 1.881 40.448 38.460 0.178 0.000 1.245 27 Y HN 0.561 nan 8.280 nan 0.000 0.461 28 A N 1.769 124.847 122.820 0.430 0.000 2.492 28 A HA 0.514 4.834 4.320 0.000 0.000 0.254 28 A C -0.341 177.588 177.584 0.574 0.000 1.091 28 A CA 0.192 52.390 52.037 0.268 0.000 0.768 28 A CB -0.371 18.547 19.000 -0.136 0.000 1.028 28 A HN 0.671 nan 8.150 nan 0.000 0.498 29 T N 2.471 117.279 114.554 0.423 0.000 2.879 29 T HA 0.373 4.723 4.350 0.000 0.000 0.290 29 T C -0.383 174.477 174.700 0.267 0.000 0.993 29 T CA -0.440 61.864 62.100 0.340 0.000 0.975 29 T CB 1.397 70.373 68.868 0.181 0.000 0.981 29 T HN 0.630 nan 8.240 nan 0.000 0.439 30 V N 3.120 123.075 119.914 0.068 0.000 2.686 30 V HA 0.247 4.367 4.120 0.000 0.000 0.295 30 V C 0.787 176.781 176.094 -0.167 0.000 1.055 30 V CA 0.463 62.675 62.300 -0.146 0.000 1.050 30 V CB 1.309 32.610 31.823 -0.869 0.000 0.984 30 V HN 0.977 nan 8.190 nan 0.000 0.482 31 E N 3.221 123.363 120.200 -0.097 0.000 2.207 31 E HA 0.348 4.698 4.350 0.000 0.000 0.197 31 E C 0.520 177.056 176.600 -0.107 0.000 0.914 31 E CA 0.688 57.048 56.400 -0.067 0.000 0.914 31 E CB 1.233 30.924 29.700 -0.014 0.000 0.893 31 E HN 0.851 nan 8.360 nan 0.000 0.479 32 G N 0.025 108.756 108.800 -0.114 0.000 2.576 32 G HA2 0.474 4.435 3.960 0.000 0.000 0.290 32 G HA3 0.474 4.435 3.960 0.000 0.000 0.290 32 G C -1.445 173.351 174.900 -0.174 0.000 1.442 32 G CA -0.286 44.729 45.100 -0.141 0.000 0.792 32 G HN 0.201 nan 8.290 nan 0.000 0.491 33 A N 0.759 123.401 122.820 -0.296 0.000 2.545 33 A HA 0.497 4.817 4.320 0.000 0.000 0.253 33 A C 1.383 178.847 177.584 -0.201 0.000 1.074 33 A CA 0.785 52.521 52.037 -0.501 0.000 0.760 33 A CB -0.285 18.209 19.000 -0.845 0.000 1.005 33 A HN 1.419 nan 8.150 nan 0.000 0.506 34 R N 0.459 120.930 120.500 -0.047 0.000 3.770 34 R HA -0.170 4.170 4.340 0.000 0.000 0.305 34 R C -0.328 175.985 176.300 0.021 0.000 1.184 34 R CA 1.485 57.616 56.100 0.052 0.000 0.823 34 R CB -2.205 28.135 30.300 0.066 0.000 1.285 34 R HN 0.944 nan 8.270 nan 0.000 0.499 35 Q N -0.030 119.770 119.800 0.000 0.000 2.297 35 Q HA 0.477 4.817 4.340 0.000 0.000 0.269 35 Q C -2.448 173.556 176.000 0.007 0.000 1.051 35 Q CA -2.222 53.580 55.803 -0.001 0.000 0.869 35 Q CB 1.608 30.334 28.738 -0.020 0.000 1.346 35 Q HN -0.148 nan 8.270 nan 0.000 0.457 36 P HA -0.038 nan 4.420 nan 0.000 0.265 36 P C -1.036 176.239 177.300 -0.042 0.000 1.193 36 P CA 0.118 63.202 63.100 -0.026 0.000 0.765 36 P CB 0.465 32.152 31.700 -0.022 0.000 0.823 37 V N 4.705 124.557 119.914 -0.103 0.000 2.583 37 V HA 0.127 4.247 4.120 0.000 0.000 0.287 37 V C 0.817 176.853 176.094 -0.096 0.000 1.051 37 V CA 0.069 62.311 62.300 -0.098 0.000 1.010 37 V CB 0.433 32.069 31.823 -0.313 0.000 0.988 37 V HN 0.480 nan 8.190 nan 0.000 0.478 38 K N 2.838 123.229 120.400 -0.016 0.000 2.168 38 K HA 0.826 5.147 4.320 0.000 0.000 0.239 38 K C -0.476 176.131 176.600 0.011 0.000 0.999 38 K CA -0.728 55.547 56.287 -0.019 0.000 0.900 38 K CB 1.851 34.344 32.500 -0.011 0.000 1.111 38 K HN 0.677 nan 8.250 nan 0.000 0.452 39 A N 1.900 124.717 122.820 -0.005 0.000 2.273 39 A HA 0.392 4.712 4.320 0.000 0.000 0.315 39 A C -0.819 176.713 177.584 -0.086 0.000 1.256 39 A CA -0.568 51.488 52.037 0.030 0.000 0.851 39 A CB 0.523 19.548 19.000 0.041 0.000 1.172 39 A HN 0.576 nan 8.150 nan 0.000 0.508 40 E N 2.878 123.017 120.200 -0.102 0.000 2.340 40 E HA 0.492 4.843 4.350 0.000 0.000 0.273 40 E C -2.939 173.607 176.600 -0.090 0.000 0.891 40 E CA -1.824 54.348 56.400 -0.380 0.000 0.757 40 E CB 2.485 31.610 29.700 -0.959 0.000 1.231 40 E HN 0.436 nan 8.360 nan 0.000 0.439 41 P HA 0.024 nan 4.420 nan 0.000 0.273 41 P C 0.115 177.593 177.300 0.296 0.000 1.250 41 P CA -0.353 62.864 63.100 0.195 0.000 0.793 41 P CB 0.622 32.415 31.700 0.155 0.000 1.011 42 S N 0.233 116.117 115.700 0.308 0.000 3.900 42 S HA 0.246 4.716 4.470 0.000 0.000 0.248 42 S C 0.136 174.889 174.600 0.256 0.000 1.310 42 S CA -0.225 58.110 58.200 0.225 0.000 0.915 42 S CB -1.831 61.391 63.200 0.037 0.000 1.588 42 S HN 0.598 nan 8.310 nan 0.000 0.472 43 T N 1.546 116.297 114.554 0.329 0.000 2.887 43 T HA 0.557 4.908 4.350 0.000 0.000 0.292 43 T C -2.353 172.453 174.700 0.178 0.000 1.087 43 T CA -1.841 60.397 62.100 0.229 0.000 1.009 43 T CB 1.166 70.194 68.868 0.268 0.000 1.203 43 T HN -0.028 nan 8.240 nan 0.000 0.518 44 P HA -0.020 nan 4.420 nan 0.000 0.216 44 P C -1.467 175.783 177.300 -0.083 0.000 1.157 44 P CA 1.462 64.548 63.100 -0.023 0.000 0.880 44 P CB -1.238 30.426 31.700 -0.060 0.000 0.791 45 P HA -0.056 nan 4.420 nan 0.000 0.230 45 P C 0.527 177.439 177.300 -0.648 0.000 1.158 45 P CA 1.216 63.975 63.100 -0.569 0.000 0.769 45 P CB -0.373 30.782 31.700 -0.909 0.000 0.807 46 F N -4.534 115.480 119.950 0.106 0.000 2.789 46 F HA 0.263 4.790 4.527 0.000 0.000 0.320 46 F C 1.790 177.658 175.800 0.113 0.000 1.079 46 F CA -0.545 57.514 58.000 0.098 0.000 1.205 46 F CB -0.580 38.484 39.000 0.107 0.000 1.046 46 F HN -0.251 nan 8.300 nan 0.000 0.586 47 F N 2.394 122.423 119.950 0.132 0.000 2.120 47 F HA -0.221 4.306 4.527 0.000 0.000 0.300 47 F C 1.873 177.697 175.800 0.040 0.000 1.095 47 F CA 1.961 59.999 58.000 0.063 0.000 1.249 47 F CB -0.232 38.780 39.000 0.021 0.000 0.995 47 F HN -0.032 nan 8.300 nan 0.000 0.480 48 E N -0.418 119.845 120.200 0.105 0.000 2.516 48 E HA -0.050 4.300 4.350 0.000 0.000 0.199 48 E C 1.027 177.620 176.600 -0.011 0.000 1.069 48 E CA 0.224 56.627 56.400 0.006 0.000 0.876 48 E CB -0.035 29.708 29.700 0.072 0.000 0.843 48 E HN 0.449 nan 8.360 nan 0.000 0.530 49 R N 0.150 120.644 120.500 -0.011 0.000 2.629 49 R HA 0.172 4.512 4.340 0.000 0.000 0.386 49 R C 0.407 176.681 176.300 -0.043 0.000 1.071 49 R CA 0.061 56.146 56.100 -0.025 0.000 1.104 49 R CB 0.590 30.841 30.300 -0.082 0.000 1.370 49 R HN 0.086 nan 8.270 nan 0.000 0.574 50 Q N 0.391 120.152 119.800 -0.065 0.000 2.155 50 Q HA 0.319 4.659 4.340 0.000 0.000 0.220 50 Q C -0.371 175.604 176.000 -0.042 0.000 0.819 50 Q CA 0.014 55.822 55.803 0.009 0.000 1.032 50 Q CB 1.114 29.854 28.738 0.005 0.000 1.151 50 Q HN 0.215 nan 8.270 nan 0.000 0.487 51 I N 0.802 121.239 120.570 -0.221 0.000 2.354 51 I HA 0.332 4.503 4.170 0.000 0.000 0.292 51 I C -0.979 174.907 176.117 -0.385 0.000 0.989 51 I CA -0.588 60.598 61.300 -0.190 0.000 1.188 51 I CB 0.849 38.709 38.000 -0.232 0.000 1.342 51 I HN 0.026 nan 8.210 nan 0.000 0.457 52 W N 4.354 125.664 121.300 0.017 0.000 2.761 52 W HA 0.506 5.166 4.660 0.000 0.000 0.340 52 W C -0.284 176.249 176.519 0.022 0.000 1.072 52 W CA -0.714 56.639 57.345 0.013 0.000 1.215 52 W CB 1.211 30.659 29.460 -0.020 0.000 1.420 52 W HN 0.238 nan 8.180 nan 0.000 0.519 53 Q N 1.913 121.847 119.800 0.222 0.000 2.322 53 Q HA 0.513 4.853 4.340 0.000 0.000 0.256 53 Q C -1.363 174.744 176.000 0.178 0.000 0.960 53 Q CA -0.257 55.639 55.803 0.154 0.000 0.934 53 Q CB 1.077 29.851 28.738 0.060 0.000 1.200 53 Q HN 0.372 nan 8.270 nan 0.000 0.435 54 V N 4.543 124.588 119.914 0.218 0.000 2.370 54 V HA 0.555 4.675 4.120 0.000 0.000 0.283 54 V C -0.327 175.805 176.094 0.064 0.000 1.023 54 V CA -0.564 61.797 62.300 0.102 0.000 0.857 54 V CB 1.707 33.545 31.823 0.024 0.000 0.985 54 V HN 0.862 nan 8.190 nan 0.000 0.443 55 T N 5.351 119.913 114.554 0.013 0.000 2.841 55 T HA 0.405 4.755 4.350 0.000 0.000 0.285 55 T C -0.219 174.468 174.700 -0.021 0.000 0.991 55 T CA -0.547 61.558 62.100 0.009 0.000 0.966 55 T CB 1.326 70.206 68.868 0.020 0.000 0.962 55 T HN 0.581 nan 8.240 nan 0.000 0.438 56 R N 3.417 123.899 120.500 -0.029 0.000 2.234 56 R HA 0.281 4.622 4.340 0.000 0.000 0.324 56 R C -0.140 176.149 176.300 -0.017 0.000 1.054 56 R CA -0.214 55.863 56.100 -0.038 0.000 0.912 56 R CB 0.400 30.670 30.300 -0.050 0.000 1.030 56 R HN 0.704 nan 8.270 nan 0.000 0.455 57 N N 0.227 118.920 118.700 -0.012 0.000 2.413 57 N HA 0.045 4.785 4.740 0.000 0.000 0.266 57 N C -0.604 174.902 175.510 -0.007 0.000 1.238 57 N CA -0.498 52.548 53.050 -0.006 0.000 0.972 57 N CB 0.996 39.481 38.487 -0.003 0.000 1.210 57 N HN 0.512 nan 8.380 nan 0.000 0.547 58 S N 0.153 115.850 115.700 -0.005 0.000 2.465 58 S HA 0.134 4.604 4.470 0.000 0.000 0.279 58 S C 0.062 174.660 174.600 -0.004 0.000 1.201 58 S CA -0.177 58.020 58.200 -0.004 0.000 1.053 58 S CB 0.606 63.804 63.200 -0.003 0.000 0.953 58 S HN 0.781 nan 8.310 nan 0.000 0.488 59 D N 2.319 122.716 120.400 -0.004 0.000 4.262 59 D HA -0.131 4.509 4.640 0.000 0.000 0.109 59 D C 0.901 177.200 176.300 -0.003 0.000 0.444 59 D CA 1.002 55.000 54.000 -0.003 0.000 0.626 59 D CB -1.392 39.406 40.800 -0.003 0.000 1.579 59 D HN 1.507 nan 8.370 nan 0.000 0.165 60 G N 1.335 110.132 108.800 -0.005 0.000 2.166 60 G HA2 -0.342 3.618 3.960 0.000 0.000 0.260 60 G HA3 -0.342 3.618 3.960 0.000 0.000 0.260 60 G C 0.206 175.101 174.900 -0.008 0.000 0.986 60 G CA 1.238 46.333 45.100 -0.008 0.000 0.683 60 G HN 0.489 nan 8.290 nan 0.000 0.527 61 Q N -0.195 119.603 119.800 -0.002 0.000 2.205 61 Q HA 0.685 5.025 4.340 0.000 0.000 0.249 61 Q C -0.177 175.825 176.000 0.002 0.000 0.948 61 Q CA -0.256 55.552 55.803 0.009 0.000 0.895 61 Q CB 1.551 30.298 28.738 0.015 0.000 1.249 61 Q HN 0.264 nan 8.270 nan 0.000 0.458 62 S N 0.180 115.892 115.700 0.019 0.000 2.600 62 S HA 0.620 5.090 4.470 0.000 0.000 0.300 62 S C -0.601 174.043 174.600 0.072 0.000 1.087 62 S CA -0.841 57.360 58.200 0.002 0.000 0.965 62 S CB 1.804 64.955 63.200 -0.082 0.000 1.089 62 S HN 0.692 nan 8.310 nan 0.000 0.496 63 T N -1.033 113.546 114.554 0.042 0.000 2.932 63 T HA 0.806 5.157 4.350 0.000 0.000 0.289 63 T C -0.677 174.018 174.700 -0.008 0.000 1.039 63 T CA -0.718 61.430 62.100 0.079 0.000 1.024 63 T CB 0.619 69.523 68.868 0.060 0.000 1.090 63 T HN 0.443 nan 8.240 nan 0.000 0.496 64 I N 1.828 122.355 120.570 -0.071 0.000 2.476 64 I HA 0.394 4.564 4.170 0.000 0.000 0.281 64 I C -0.535 175.602 176.117 0.033 0.000 1.040 64 I CA -0.822 60.346 61.300 -0.221 0.000 1.094 64 I CB 1.563 39.005 38.000 -0.930 0.000 1.219 64 I HN 0.632 nan 8.210 nan 0.000 0.450 65 K N 4.943 125.491 120.400 0.246 0.000 2.328 65 K HA 0.533 4.853 4.320 0.000 0.000 0.246 65 K C -1.360 175.526 176.600 0.476 0.000 0.955 65 K CA -1.002 55.526 56.287 0.402 0.000 0.817 65 K CB 2.220 34.852 32.500 0.220 0.000 1.208 65 K HN 0.285 nan 8.250 nan 0.000 0.432 66 Y N 1.678 122.159 120.300 0.300 0.000 2.335 66 Y HA 0.111 4.661 4.550 0.000 0.000 0.339 66 Y C 0.379 176.273 175.900 -0.010 0.000 0.987 66 Y CA 0.105 58.142 58.100 -0.105 0.000 1.140 66 Y CB 1.380 39.621 38.460 -0.364 0.000 1.173 66 Y HN 0.650 nan 8.280 nan 0.000 0.486 67 Q N 2.911 122.354 119.800 -0.596 0.000 2.282 67 Q HA 0.183 4.523 4.340 0.000 0.000 0.206 67 Q C 1.382 177.222 176.000 -0.267 0.000 0.878 67 Q CA 0.372 55.997 55.803 -0.297 0.000 0.944 67 Q CB 0.829 29.449 28.738 -0.197 0.000 1.100 67 Q HN 1.019 nan 8.270 nan 0.000 0.509 68 G N -0.068 108.464 108.800 -0.447 0.000 3.284 68 G HA2 0.005 3.966 3.960 0.000 0.000 0.236 68 G HA3 0.005 3.966 3.960 0.000 0.000 0.236 68 G C 0.946 175.950 174.900 0.174 0.000 1.158 68 G CA -0.119 44.941 45.100 -0.067 0.000 0.774 68 G HN 0.118 nan 8.290 nan 0.000 0.545 69 L N 0.628 122.006 121.223 0.258 0.000 2.201 69 L HA 0.116 4.456 4.340 0.000 0.000 0.212 69 L C 1.453 178.384 176.870 0.102 0.000 1.105 69 L CA 0.553 55.498 54.840 0.176 0.000 0.775 69 L CB -1.110 41.042 42.059 0.156 0.000 0.913 69 L HN 0.471 nan 8.230 nan 0.000 0.440 70 N N -0.573 118.188 118.700 0.102 0.000 2.780 70 N HA -0.168 4.572 4.740 0.000 0.000 0.247 70 N C -0.134 175.420 175.510 0.073 0.000 1.076 70 N CA 0.579 53.667 53.050 0.064 0.000 0.688 70 N CB -0.517 37.992 38.487 0.036 0.000 0.957 70 N HN 0.353 nan 8.380 nan 0.000 0.551 71 A N 0.417 123.320 122.820 0.138 0.000 2.384 71 A HA 0.709 5.029 4.320 0.000 0.000 0.312 71 A C -1.474 176.163 177.584 0.089 0.000 1.113 71 A CA -0.902 51.237 52.037 0.170 0.000 0.779 71 A CB 1.107 20.327 19.000 0.366 0.000 1.307 71 A HN 0.090 nan 8.150 nan 0.000 0.436 72 P HA 0.087 nan 4.420 nan 0.000 0.239 72 P C -0.541 176.390 177.300 -0.615 0.000 1.184 72 P CA 0.944 63.809 63.100 -0.392 0.000 0.760 72 P CB -0.213 31.130 31.700 -0.595 0.000 0.884 73 F N -0.544 119.429 119.950 0.038 0.000 2.691 73 F HA 0.433 4.960 4.527 0.000 0.000 0.334 73 F C 0.848 176.440 175.800 -0.346 0.000 1.107 73 F CA -1.240 56.650 58.000 -0.184 0.000 0.991 73 F CB 0.926 39.746 39.000 -0.300 0.000 1.400 73 F HN -0.367 nan 8.300 nan 0.000 0.503 74 E N -0.117 119.930 120.200 -0.255 0.000 2.222 74 E HA 0.473 4.823 4.350 0.000 0.000 0.272 74 E C -1.857 174.377 176.600 -0.610 0.000 0.982 74 E CA -0.699 55.557 56.400 -0.239 0.000 0.842 74 E CB 1.931 31.591 29.700 -0.067 0.000 1.144 74 E HN 0.416 nan 8.360 nan 0.000 0.397 75 Y N -0.600 119.818 120.300 0.197 0.000 2.504 75 Y HA 0.625 5.175 4.550 0.000 0.000 0.344 75 Y C 0.399 176.482 175.900 0.305 0.000 1.023 75 Y CA -0.773 57.456 58.100 0.215 0.000 1.020 75 Y CB 2.632 41.214 38.460 0.203 0.000 1.282 75 Y HN 0.669 nan 8.280 nan 0.000 0.454 76 G N 0.607 109.670 108.800 0.438 0.000 2.619 76 G HA2 0.492 4.452 3.960 0.000 0.000 0.305 76 G HA3 0.492 4.452 3.960 0.000 0.000 0.305 76 G C -1.901 173.282 174.900 0.472 0.000 1.330 76 G CA -0.957 44.445 45.100 0.504 0.000 0.789 76 G HN 0.194 nan 8.290 nan 0.000 0.487 77 F N 1.166 121.163 119.950 0.079 0.000 2.607 77 F HA 0.573 5.100 4.527 0.000 0.000 0.374 77 F C 1.071 176.985 175.800 0.190 0.000 1.104 77 F CA -0.322 57.688 58.000 0.016 0.000 1.296 77 F CB 1.229 40.046 39.000 -0.304 0.000 1.085 77 F HN 0.373 nan 8.300 nan 0.000 0.584 78 S N 3.536 119.420 115.700 0.308 0.000 2.607 78 S HA 0.814 5.284 4.470 0.000 0.000 0.273 78 S C -1.530 173.201 174.600 0.218 0.000 1.148 78 S CA -0.587 57.669 58.200 0.093 0.000 0.833 78 S CB 1.139 64.365 63.200 0.044 0.000 1.130 78 S HN 0.444 nan 8.310 nan 0.000 0.470 79 Y N 0.502 120.913 120.300 0.183 0.000 2.581 79 Y HA 0.797 5.347 4.550 0.000 0.000 0.345 79 Y C 0.149 176.049 175.900 0.001 0.000 1.036 79 Y CA -0.843 57.293 58.100 0.059 0.000 1.042 79 Y CB 1.084 39.400 38.460 -0.241 0.000 1.289 79 Y HN 0.620 nan 8.280 nan 0.000 0.471 80 D N -0.823 119.704 120.400 0.213 0.000 2.957 80 D HA 0.111 4.751 4.640 0.000 0.000 0.175 80 D C -0.231 176.118 176.300 0.083 0.000 1.502 80 D CA 0.817 54.894 54.000 0.128 0.000 1.524 80 D CB 0.611 41.465 40.800 0.091 0.000 1.300 80 D HN 0.547 nan 8.370 nan 0.000 0.241 84 Q N 1.821 121.310 119.800 -0.519 0.000 2.436 84 Q HA -0.051 4.289 4.340 0.000 0.000 0.326 84 Q C -0.108 175.885 176.000 -0.011 0.000 1.079 84 Q CA 1.879 57.560 55.803 -0.203 0.000 1.049 84 Q CB -0.180 28.381 28.738 -0.295 0.000 1.047 84 Q HN 0.626 nan 8.270 nan 0.000 0.386 85 N N 0.566 119.325 118.700 0.098 0.000 2.863 85 N HA -0.238 4.502 4.740 0.000 0.000 0.245 85 N C -0.872 174.696 175.510 0.096 0.000 1.001 85 N CA 1.051 54.147 53.050 0.078 0.000 0.901 85 N CB -1.768 36.733 38.487 0.023 0.000 1.124 85 N HN 0.706 nan 8.380 nan 0.000 0.582 86 A N 1.414 124.337 122.820 0.172 0.000 2.511 86 A HA 0.320 4.640 4.320 0.000 0.000 0.242 86 A C -1.528 176.180 177.584 0.207 0.000 1.069 86 A CA -0.446 51.712 52.037 0.202 0.000 0.763 86 A CB 0.126 19.295 19.000 0.282 0.000 1.001 86 A HN 0.100 nan 8.150 nan 0.000 0.498 87 P HA 0.208 nan 4.420 nan 0.000 0.272 87 P C -0.030 177.273 177.300 0.004 0.000 1.223 87 P CA -0.119 62.986 63.100 0.008 0.000 0.784 87 P CB 0.800 32.507 31.700 0.010 0.000 0.923 91 G N -0.308 108.645 108.800 0.255 0.000 2.773 91 G HA2 0.477 4.438 3.960 0.000 0.000 0.186 91 G HA3 0.477 4.438 3.960 0.000 0.000 0.186 91 G C -0.235 174.756 174.900 0.151 0.000 1.411 91 G CA 0.137 45.372 45.100 0.224 0.000 1.054 91 G HN 0.528 nan 8.290 nan 0.000 0.579 92 D N 0.632 121.044 120.400 0.019 0.000 2.343 92 D HA 0.354 4.994 4.640 0.000 0.000 0.255 92 D C -2.250 174.034 176.300 -0.027 0.000 1.187 92 D CA -1.165 52.797 54.000 -0.062 0.000 0.875 92 D CB 0.833 41.573 40.800 -0.100 0.000 1.136 92 D HN -0.089 nan 8.370 nan 0.000 0.469 93 P HA -0.024 nan 4.420 nan 0.000 0.258 93 P C -0.785 176.492 177.300 -0.039 0.000 1.172 93 P CA 0.283 63.410 63.100 0.045 0.000 0.762 93 P CB 0.405 32.147 31.700 0.070 0.000 0.764 94 K N 2.784 123.128 120.400 -0.094 0.000 2.166 94 K HA 0.350 4.670 4.320 0.000 0.000 0.245 94 K C 0.259 176.739 176.600 -0.199 0.000 0.967 94 K CA -0.776 55.313 56.287 -0.330 0.000 0.863 94 K CB 1.496 33.368 32.500 -1.047 0.000 1.107 94 K HN 0.439 nan 8.250 nan 0.000 0.436 95 E N 1.108 121.179 120.200 -0.215 0.000 2.331 95 E HA 0.190 4.540 4.350 0.000 0.000 0.272 95 E C -0.891 175.575 176.600 -0.224 0.000 1.036 95 E CA -0.035 56.311 56.400 -0.091 0.000 0.864 95 E CB 0.646 30.326 29.700 -0.034 0.000 1.035 95 E HN 0.292 nan 8.360 nan 0.000 0.408 96 Y N 0.762 121.116 120.300 0.090 0.000 2.545 96 Y HA 0.391 4.941 4.550 0.000 0.000 0.348 96 Y C -0.052 175.876 175.900 0.047 0.000 1.002 96 Y CA -0.852 57.318 58.100 0.117 0.000 1.039 96 Y CB 1.334 39.861 38.460 0.112 0.000 1.271 96 Y HN 0.359 nan 8.280 nan 0.000 0.467 97 I N 3.514 124.201 120.570 0.195 0.000 2.325 97 I HA 0.161 4.331 4.170 0.000 0.000 0.291 97 I C -1.107 175.085 176.117 0.125 0.000 1.019 97 I CA -0.490 60.878 61.300 0.112 0.000 1.302 97 I CB 0.585 38.630 38.000 0.075 0.000 1.401 97 I HN 0.208 nan 8.210 nan 0.000 0.485 98 L N 7.223 128.482 121.223 0.060 0.000 2.259 98 L HA 0.321 4.661 4.340 0.000 0.000 0.288 98 L C 0.047 177.030 176.870 0.188 0.000 1.051 98 L CA 0.115 54.989 54.840 0.057 0.000 0.824 98 L CB 0.684 42.591 42.059 -0.253 0.000 1.206 98 L HN 0.574 nan 8.230 nan 0.000 0.429 99 Q N 3.046 122.968 119.800 0.203 0.000 2.368 99 Q HA 0.321 4.661 4.340 0.000 0.000 0.256 99 Q C -0.660 175.337 176.000 -0.004 0.000 0.980 99 Q CA -0.997 54.871 55.803 0.109 0.000 0.887 99 Q CB 1.371 30.144 28.738 0.058 0.000 1.221 99 Q HN 0.518 nan 8.270 nan 0.000 0.458 100 L N 5.078 126.186 121.223 -0.192 0.000 2.540 100 L HA 0.058 4.399 4.340 0.000 0.000 0.276 100 L C -0.539 176.148 176.870 -0.305 0.000 1.212 100 L CA 0.342 54.830 54.840 -0.587 0.000 0.893 100 L CB 0.953 42.710 42.059 -0.503 0.000 1.138 100 L HN 0.496 nan 8.230 nan 0.000 0.491 101 V N 7.403 127.145 119.914 -0.287 0.000 2.455 101 V HA 0.500 4.620 4.120 0.000 0.000 0.273 101 V C -2.040 173.970 176.094 -0.139 0.000 1.045 101 V CA -1.602 60.603 62.300 -0.157 0.000 0.976 101 V CB 0.462 32.219 31.823 -0.110 0.000 0.993 101 V HN 0.878 nan 8.190 nan 0.000 0.475 102 P HA 0.063 nan 4.420 nan 0.000 0.266 102 P C 0.343 177.602 177.300 -0.067 0.000 1.193 102 P CA 0.890 63.942 63.100 -0.080 0.000 0.770 102 P CB 0.980 32.644 31.700 -0.060 0.000 0.836 103 S N -1.762 113.904 115.700 -0.056 0.000 3.361 103 S HA -0.104 4.366 4.470 0.000 0.000 0.288 103 S C 0.376 174.951 174.600 -0.041 0.000 1.269 103 S CA 1.375 59.550 58.200 -0.041 0.000 0.976 103 S CB -2.055 61.123 63.200 -0.036 0.000 1.162 103 S HN 0.831 nan 8.310 nan 0.000 0.643 104 T N 0.373 114.892 114.554 -0.058 0.000 2.903 104 T HA 0.588 4.938 4.350 0.000 0.000 0.299 104 T C 1.097 175.760 174.700 -0.063 0.000 1.093 104 T CA 0.036 62.102 62.100 -0.056 0.000 1.002 104 T CB 1.889 70.704 68.868 -0.089 0.000 1.127 104 T HN 0.281 nan 8.240 nan 0.000 0.488 105 T N -1.955 112.583 114.554 -0.026 0.000 2.990 105 T HA 0.155 4.506 4.350 0.000 0.000 0.250 105 T C 0.560 175.272 174.700 0.020 0.000 1.041 105 T CA 0.225 62.319 62.100 -0.009 0.000 1.010 105 T CB 0.101 68.990 68.868 0.035 0.000 1.003 105 T HN 0.616 nan 8.240 nan 0.000 0.499 106 D N 0.654 121.087 120.400 0.054 0.000 2.594 106 D HA 0.239 4.879 4.640 0.000 0.000 0.256 106 D C -0.410 176.060 176.300 0.284 0.000 1.393 106 D CA -0.364 53.774 54.000 0.231 0.000 0.797 106 D CB -0.138 40.819 40.800 0.261 0.000 1.110 106 D HN 0.294 nan 8.370 nan 0.000 0.495 107 V N 1.388 121.309 119.914 0.011 0.000 2.398 107 V HA 0.434 4.554 4.120 0.000 0.000 0.286 107 V C -0.956 175.048 176.094 -0.149 0.000 1.026 107 V CA -0.553 61.797 62.300 0.083 0.000 0.868 107 V CB 0.779 32.608 31.823 0.011 0.000 0.982 107 V HN 0.058 nan 8.190 nan 0.000 0.443 108 Y N 3.679 124.094 120.300 0.192 0.000 2.485 108 Y HA 0.604 5.154 4.550 0.000 0.000 0.345 108 Y C 0.226 176.253 175.900 0.213 0.000 0.998 108 Y CA -0.942 57.236 58.100 0.130 0.000 1.059 108 Y CB 1.960 40.420 38.460 -0.000 0.000 1.234 108 Y HN 0.406 nan 8.280 nan 0.000 0.461 109 I N 3.810 124.532 120.570 0.254 0.000 2.365 109 I HA 0.222 4.392 4.170 0.000 0.000 0.291 109 I C -0.484 175.810 176.117 0.296 0.000 1.004 109 I CA -0.284 61.160 61.300 0.239 0.000 1.311 109 I CB 0.860 38.923 38.000 0.105 0.000 1.401 109 I HN 0.449 nan 8.210 nan 0.000 0.491 110 I N 7.472 128.252 120.570 0.350 0.000 2.310 110 I HA 0.235 4.405 4.170 0.000 0.000 0.287 110 I C 0.022 176.313 176.117 0.290 0.000 1.073 110 I CA -0.515 60.938 61.300 0.255 0.000 1.216 110 I CB 0.147 38.195 38.000 0.081 0.000 1.415 110 I HN 0.549 nan 8.210 nan 0.000 0.480 111 R N 5.070 125.740 120.500 0.283 0.000 2.474 111 R HA 0.825 5.165 4.340 0.000 0.000 0.295 111 R C -0.327 176.154 176.300 0.301 0.000 0.980 111 R CA -0.765 55.493 56.100 0.264 0.000 0.934 111 R CB 1.215 31.600 30.300 0.142 0.000 1.101 111 R HN 0.482 nan 8.270 nan 0.000 0.469 112 A N 3.531 126.457 122.820 0.176 0.000 2.388 112 A HA 0.323 4.643 4.320 0.000 0.000 0.257 112 A C -1.973 175.535 177.584 -0.127 0.000 1.095 112 A CA -1.701 50.285 52.037 -0.085 0.000 0.791 112 A CB -0.113 18.590 19.000 -0.494 0.000 1.029 112 A HN 0.680 nan 8.150 nan 0.000 0.489 113 P HA 0.183 nan 4.420 nan 0.000 0.244 113 P C -0.499 176.719 177.300 -0.137 0.000 1.769 113 P CA 0.512 63.556 63.100 -0.093 0.000 1.102 113 P CB 0.041 31.707 31.700 -0.056 0.000 1.937 114 I N 1.162 121.645 120.570 -0.144 0.000 3.597 114 I HA 0.152 4.322 4.170 0.000 0.000 0.323 114 I C 1.734 177.791 176.117 -0.101 0.000 1.535 114 I CA 0.081 61.289 61.300 -0.153 0.000 1.028 114 I CB 0.204 38.053 38.000 -0.253 0.000 1.354 114 I HN -0.058 nan 8.210 nan 0.000 0.544 115 Q N 0.037 119.797 119.800 -0.067 0.000 2.135 115 Q HA -0.163 4.177 4.340 0.000 0.000 0.204 115 Q C 1.776 177.757 176.000 -0.032 0.000 0.981 115 Q CA 1.583 57.362 55.803 -0.041 0.000 0.856 115 Q CB 0.007 28.730 28.738 -0.024 0.000 0.902 115 Q HN 0.461 nan 8.270 nan 0.000 0.425 116 R N -0.448 120.031 120.500 -0.034 0.000 2.249 116 R HA -0.116 4.224 4.340 0.000 0.000 0.230 116 R C 2.001 178.287 176.300 -0.023 0.000 1.121 116 R CA 0.810 56.895 56.100 -0.025 0.000 0.997 116 R CB -0.167 30.117 30.300 -0.026 0.000 0.867 116 R HN 0.105 nan 8.270 nan 0.000 0.465 117 V N -0.495 119.400 119.914 -0.031 0.000 2.667 117 V HA -0.004 4.116 4.120 0.000 0.000 0.252 117 V C 1.560 177.652 176.094 -0.003 0.000 1.065 117 V CA 1.731 64.018 62.300 -0.021 0.000 1.083 117 V CB 0.082 31.881 31.823 -0.039 0.000 0.692 117 V HN 0.703 nan 8.190 nan 0.000 0.468 118 G N 0.105 108.902 108.800 -0.004 0.000 2.163 118 G HA2 -0.162 3.798 3.960 0.000 0.000 0.213 118 G HA3 -0.162 3.798 3.960 0.000 0.000 0.213 118 G C 0.122 175.036 174.900 0.024 0.000 0.991 118 G CA 0.213 45.319 45.100 0.010 0.000 0.653 118 G HN 1.181 nan 8.290 nan 0.000 0.518 119 V N -2.707 117.216 119.914 0.015 0.000 3.159 119 V HA 0.871 4.991 4.120 0.000 0.000 0.308 119 V C -0.827 175.252 176.094 -0.025 0.000 1.190 119 V CA -0.864 61.456 62.300 0.032 0.000 1.037 119 V CB 2.172 34.054 31.823 0.097 0.000 1.060 119 V HN 0.244 nan 8.190 nan 0.000 0.437 120 D N 0.753 121.158 120.400 0.008 0.000 2.193 120 D HA 0.649 5.289 4.640 0.000 0.000 0.244 120 D C -0.969 175.283 176.300 -0.081 0.000 1.064 120 D CA -0.219 53.780 54.000 -0.003 0.000 0.845 120 D CB 1.923 42.776 40.800 0.087 0.000 1.148 120 D HN 0.622 nan 8.370 nan 0.000 0.464 121 V N 4.193 124.001 119.914 -0.176 0.000 2.444 121 V HA 0.421 4.541 4.120 0.000 0.000 0.294 121 V C -0.177 175.942 176.094 0.041 0.000 1.022 121 V CA -0.725 61.404 62.300 -0.286 0.000 0.850 121 V CB 1.489 32.898 31.823 -0.690 0.000 0.992 121 V HN 0.561 nan 8.190 nan 0.000 0.426 122 E N 2.833 123.169 120.200 0.227 0.000 2.299 122 E HA 0.602 4.952 4.350 0.000 0.000 0.265 122 E C -1.341 175.469 176.600 0.351 0.000 0.911 122 E CA -1.031 55.558 56.400 0.314 0.000 0.789 122 E CB 2.925 32.814 29.700 0.315 0.000 1.246 122 E HN 0.366 nan 8.360 nan 0.000 0.427 123 V N 2.101 122.208 119.914 0.322 0.000 2.405 123 V HA 0.383 4.503 4.120 0.000 0.000 0.264 123 V C 0.498 176.837 176.094 0.407 0.000 1.048 123 V CA 0.260 62.683 62.300 0.205 0.000 0.966 123 V CB 0.559 32.394 31.823 0.020 0.000 1.015 123 V HN 0.786 nan 8.190 nan 0.000 0.477 124 G N 3.975 112.929 108.800 0.257 0.000 3.217 124 G HA2 0.742 4.702 3.960 0.000 0.000 0.213 124 G HA3 0.742 4.702 3.960 0.000 0.000 0.213 124 G C -1.147 173.862 174.900 0.183 0.000 1.294 124 G CA -0.558 44.690 45.100 0.246 0.000 0.987 124 G HN 0.494 nan 8.290 nan 0.000 0.584 125 V N -0.368 119.597 119.914 0.085 0.000 3.007 125 V HA 0.635 4.755 4.120 0.000 0.000 0.311 125 V C -0.916 175.185 176.094 0.013 0.000 1.120 125 V CA -0.612 61.716 62.300 0.046 0.000 0.980 125 V CB 2.029 33.861 31.823 0.015 0.000 1.033 125 V HN 0.757 nan 8.190 nan 0.000 0.429 126 Q N 1.764 121.564 119.800 0.001 0.000 2.295 126 Q HA 0.536 4.876 4.340 0.000 0.000 0.259 126 Q C 0.379 176.372 176.000 -0.011 0.000 0.966 126 Q CA 0.509 56.310 55.803 -0.004 0.000 0.763 126 Q CB 1.606 30.343 28.738 -0.001 0.000 1.283 126 Q HN 1.264 nan 8.270 nan 0.000 0.445 127 G N 4.250 113.042 108.800 -0.014 0.000 2.543 127 G HA2 -0.379 3.581 3.960 0.000 0.000 0.286 127 G HA3 -0.379 3.581 3.960 0.000 0.000 0.286 127 G C 0.029 174.915 174.900 -0.024 0.000 1.153 127 G CA 0.471 45.561 45.100 -0.016 0.000 0.968 127 G HN 0.704 nan 8.290 nan 0.000 0.544 128 N N 1.768 120.452 118.700 -0.026 0.000 2.389 128 N HA 0.383 5.123 4.740 0.000 0.000 0.260 128 N C -0.538 174.951 175.510 -0.034 0.000 1.191 128 N CA -0.093 52.933 53.050 -0.041 0.000 0.885 128 N CB 0.428 38.880 38.487 -0.060 0.000 1.162 128 N HN 0.430 nan 8.380 nan 0.000 0.512 129 N N -0.141 118.543 118.700 -0.027 0.000 2.284 129 N HA 0.387 5.127 4.740 0.000 0.000 0.300 129 N C -1.367 174.114 175.510 -0.048 0.000 1.047 129 N CA -0.642 52.384 53.050 -0.040 0.000 0.821 129 N CB 1.658 40.123 38.487 -0.036 0.000 1.337 129 N HN -0.049 nan 8.380 nan 0.000 0.482 130 L N 2.190 123.350 121.223 -0.105 0.000 2.410 130 L HA 0.386 4.727 4.340 0.000 0.000 0.273 130 L C -0.124 176.608 176.870 -0.229 0.000 1.144 130 L CA 0.035 54.775 54.840 -0.166 0.000 0.863 130 L CB 0.389 42.203 42.059 -0.408 0.000 1.140 130 L HN 0.392 nan 8.230 nan 0.000 0.463 131 V N 0.551 120.349 119.914 -0.194 0.000 3.160 131 V HA 0.527 4.647 4.120 0.000 0.000 0.310 131 V C -1.012 174.926 176.094 -0.261 0.000 1.181 131 V CA -1.158 61.016 62.300 -0.210 0.000 1.047 131 V CB 1.615 33.415 31.823 -0.038 0.000 1.068 131 V HN 0.441 nan 8.190 nan 0.000 0.441 132 Y N 1.547 121.929 120.300 0.136 0.000 2.365 132 Y HA 0.608 5.158 4.550 0.000 0.000 0.340 132 Y C 0.592 176.634 175.900 0.237 0.000 1.016 132 Y CA -0.215 57.995 58.100 0.184 0.000 1.196 132 Y CB 1.196 39.790 38.460 0.223 0.000 1.167 132 Y HN 0.425 nan 8.280 nan 0.000 0.509 133 K N 4.409 125.012 120.400 0.339 0.000 2.292 133 K HA 0.371 4.691 4.320 0.000 0.000 0.257 133 K C -1.320 175.353 176.600 0.122 0.000 0.940 133 K CA -0.785 55.634 56.287 0.221 0.000 0.811 133 K CB 1.646 34.247 32.500 0.168 0.000 1.120 133 K HN 0.395 nan 8.250 nan 0.000 0.428 134 F N 2.284 122.045 119.950 -0.314 0.000 2.399 134 F HA 0.495 5.022 4.527 0.000 0.000 0.334 134 F C -0.003 175.397 175.800 -0.667 0.000 1.097 134 F CA -0.451 57.384 58.000 -0.275 0.000 1.076 134 F CB 0.655 39.563 39.000 -0.154 0.000 1.162 134 F HN 0.321 nan 8.300 nan 0.000 0.495 135 F N 1.441 121.480 119.950 0.149 0.000 2.619 135 F HA 0.471 4.998 4.527 0.000 0.000 0.308 135 F C -2.528 173.312 175.800 0.067 0.000 1.097 135 F CA -2.530 55.526 58.000 0.093 0.000 0.953 135 F CB 1.480 40.514 39.000 0.057 0.000 1.287 135 F HN 0.192 nan 8.300 nan 0.000 0.446 136 P HA 0.142 nan 4.420 nan 0.000 0.271 136 P C -0.681 176.692 177.300 0.121 0.000 1.233 136 P CA 0.031 63.218 63.100 0.144 0.000 0.764 136 P CB 0.609 32.382 31.700 0.120 0.000 0.825 137 V N 4.320 124.285 119.914 0.084 0.000 2.508 137 V HA 0.039 4.159 4.120 0.000 0.000 0.281 137 V C 0.672 176.791 176.094 0.041 0.000 1.041 137 V CA 1.045 63.377 62.300 0.054 0.000 1.016 137 V CB 1.011 32.855 31.823 0.036 0.000 0.984 137 V HN 0.581 nan 8.190 nan 0.000 0.478 138 D N 2.120 122.539 120.400 0.031 0.000 3.195 138 D HA 0.390 5.030 4.640 0.000 0.000 0.245 138 D C 0.635 176.943 176.300 0.013 0.000 1.462 138 D CA 0.786 54.800 54.000 0.023 0.000 1.259 138 D CB 0.504 41.320 40.800 0.026 0.000 1.199 138 D HN 0.725 nan 8.370 nan 0.000 0.345 139 G N -1.428 107.377 108.800 0.007 0.000 2.818 139 G HA2 0.550 4.510 3.960 0.000 0.000 0.286 139 G HA3 0.550 4.510 3.960 0.000 0.000 0.286 139 G C -0.271 174.628 174.900 -0.002 0.000 1.364 139 G CA -0.200 44.903 45.100 0.005 0.000 0.938 139 G HN 0.114 nan 8.290 nan 0.000 0.490 140 S N -1.953 113.742 115.700 -0.008 0.000 3.718 140 S HA 0.524 4.994 4.470 0.000 0.000 0.238 140 S C 0.481 175.064 174.600 -0.028 0.000 1.136 140 S CA 0.760 58.952 58.200 -0.014 0.000 0.950 140 S CB 0.678 63.874 63.200 -0.008 0.000 1.096 140 S HN 2.356 nan 8.310 nan 0.000 0.467 141 G N 0.237 109.015 108.800 -0.037 0.000 3.233 141 G HA2 0.393 4.353 3.960 0.000 0.000 0.686 141 G HA3 0.393 4.353 3.960 0.000 0.000 0.686 141 G C -0.249 174.614 174.900 -0.062 0.000 1.153 141 G CA -0.366 44.694 45.100 -0.066 0.000 0.853 141 G HN 0.992 nan 8.290 nan 0.000 0.582 142 G N 1.300 110.047 108.800 -0.088 0.000 4.079 142 G HA2 0.617 4.577 3.960 0.000 0.000 0.271 142 G HA3 0.617 4.577 3.960 0.000 0.000 0.271 142 G C -0.281 174.575 174.900 -0.073 0.000 1.144 142 G CA 0.704 45.771 45.100 -0.056 0.000 0.700 142 G HN 1.661 nan 8.290 nan 0.000 0.500 143 D N 0.207 120.552 120.400 -0.092 0.000 4.543 143 D HA -0.152 4.488 4.640 0.000 0.000 0.236 143 D C 0.257 176.453 176.300 -0.174 0.000 1.047 143 D CA 1.017 54.958 54.000 -0.097 0.000 1.254 143 D CB 0.262 41.035 40.800 -0.045 0.000 0.762 143 D HN 0.404 nan 8.370 nan 0.000 0.381 144 R N 3.449 123.813 120.500 -0.226 0.000 2.837 144 R HA 0.633 4.974 4.340 0.000 0.000 0.271 144 R C -2.347 173.848 176.300 -0.175 0.000 0.993 144 R CA -1.785 54.104 56.100 -0.352 0.000 0.931 144 R CB 1.278 31.334 30.300 -0.407 0.000 1.206 144 R HN 0.223 nan 8.270 nan 0.000 0.474 145 P HA 0.350 nan 4.420 nan 0.000 0.280 145 P C -1.143 176.091 177.300 -0.109 0.000 1.244 145 P CA -0.165 62.876 63.100 -0.097 0.000 0.784 145 P CB 1.377 33.102 31.700 0.042 0.000 0.913 146 A N 2.778 125.430 122.820 -0.281 0.000 2.552 146 A HA 0.816 5.136 4.320 0.000 0.000 0.288 146 A C -2.093 175.172 177.584 -0.532 0.000 1.193 146 A CA -0.641 51.295 52.037 -0.167 0.000 0.713 146 A CB 1.213 20.189 19.000 -0.041 0.000 1.305 146 A HN 0.493 nan 8.150 nan 0.000 0.424 147 W N 0.063 121.420 121.300 0.095 0.000 2.957 147 W HA 0.655 5.315 4.660 0.001 0.000 0.336 147 W C 0.182 176.810 176.519 0.181 0.000 1.087 147 W CA -0.326 57.057 57.345 0.063 0.000 1.235 147 W CB 1.568 31.021 29.460 -0.011 0.000 1.399 147 W HN 0.740 nan 8.180 nan 0.000 0.480 148 R N 3.030 123.673 120.500 0.238 0.000 2.202 148 R HA 0.417 4.757 4.340 0.000 0.000 0.334 148 R C -1.270 175.211 176.300 0.302 0.000 1.036 148 R CA -0.431 55.834 56.100 0.275 0.000 0.878 148 R CB 0.243 30.631 30.300 0.145 0.000 1.067 148 R HN 0.394 nan 8.270 nan 0.000 0.457 149 F N 3.321 123.412 119.950 0.235 0.000 2.371 149 F HA 0.188 4.715 4.527 0.000 0.000 0.363 149 F C 0.474 176.467 175.800 0.321 0.000 1.122 149 F CA -0.170 57.941 58.000 0.184 0.000 1.129 149 F CB 1.776 40.691 39.000 -0.142 0.000 1.173 149 F HN 0.410 nan 8.300 nan 0.000 0.489 150 T N 1.117 115.969 114.554 0.497 0.000 2.779 150 T HA 0.518 4.868 4.350 0.000 0.000 0.280 150 T C -0.199 174.715 174.700 0.357 0.000 0.987 150 T CA -1.085 61.262 62.100 0.411 0.000 0.966 150 T CB 1.326 70.361 68.868 0.277 0.000 0.933 150 T HN 0.412 nan 8.240 nan 0.000 0.442 151 R N 2.378 122.990 120.500 0.186 0.000 2.570 151 R HA 0.181 4.521 4.340 0.000 0.000 0.277 151 R C 0.573 176.783 176.300 -0.151 0.000 1.039 151 R CA 0.165 56.103 56.100 -0.270 0.000 1.065 151 R CB 0.070 30.256 30.300 -0.189 0.000 0.964 151 R HN 0.663 nan 8.270 nan 0.000 0.428 152 E N 0.000 120.062 120.200 -0.231 0.000 2.725 152 E HA 0.000 4.350 4.350 0.000 0.000 0.291 152 E CA 0.000 56.331 56.400 -0.115 0.000 0.976 152 E CB 0.000 29.628 29.700 -0.121 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440