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 1c2y_1_G DATA FIRST_RESID 1 DATA SEQUENCE MNELEGYVTK AQSFRFAIVV ARFNEFVTRR LMEGALDTFK KYSVNEDIDV DATA SEQUENCE VWVPGAYELG VTAQALGKSG KYHAIVCLGA VVKGDTSHYD AVVNSASSGV DATA SEQUENCE LSAGLNSGVP CVFGVLTCDN MDQAINRAGG KAGNKGAESA LTAIEMASLF DATA SEQUENCE EHHLK 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 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 N N 2.373 121.086 118.700 0.022 0.000 2.621 2 N HA 0.247 4.987 4.740 0.000 0.000 0.271 2 N C -1.454 174.082 175.510 0.042 0.000 1.181 2 N CA -0.468 52.602 53.050 0.032 0.000 0.805 2 N CB 0.805 39.310 38.487 0.030 0.000 1.351 2 N HN 0.698 nan 8.380 nan 0.000 0.539 3 E N 2.593 122.817 120.200 0.039 0.000 2.059 3 E HA 0.068 4.418 4.350 0.000 0.000 0.262 3 E C -0.094 176.549 176.600 0.071 0.000 1.230 3 E CA 0.084 56.505 56.400 0.034 0.000 0.951 3 E CB 0.645 30.350 29.700 0.010 0.000 1.038 3 E HN 0.482 nan 8.360 nan 0.000 0.425 4 L N 3.852 125.138 121.223 0.104 0.000 2.356 4 L HA 0.222 4.562 4.340 0.000 0.000 0.282 4 L C 0.482 177.382 176.870 0.049 0.000 1.132 4 L CA 0.092 55.089 54.840 0.260 0.000 0.923 4 L CB -0.174 42.071 42.059 0.311 0.000 1.278 4 L HN 0.486 nan 8.230 nan 0.000 0.436 5 E N 1.352 121.446 120.200 -0.177 0.000 2.235 5 E HA 0.564 4.914 4.350 0.000 0.000 0.265 5 E C 0.121 176.340 176.600 -0.635 0.000 0.940 5 E CA -0.665 55.546 56.400 -0.314 0.000 0.819 5 E CB 2.031 31.579 29.700 -0.253 0.000 1.206 5 E HN 0.515 nan 8.360 nan 0.000 0.409 6 G N 0.906 109.451 108.800 -0.426 0.000 2.616 6 G HA2 0.192 4.152 3.960 0.000 0.000 0.268 6 G HA3 0.192 4.152 3.960 0.000 0.000 0.268 6 G C -1.293 173.349 174.900 -0.430 0.000 1.213 6 G CA -0.108 44.763 45.100 -0.383 0.000 0.926 6 G HN 0.397 nan 8.290 nan 0.000 0.523 7 Y N -0.916 119.337 120.300 -0.078 0.000 2.350 7 Y HA 0.352 4.902 4.550 0.000 0.000 0.338 7 Y C 0.783 176.694 175.900 0.018 0.000 0.961 7 Y CA -0.598 57.499 58.100 -0.006 0.000 1.100 7 Y CB 2.336 40.828 38.460 0.054 0.000 1.179 7 Y HN 0.225 nan 8.280 nan 0.000 0.454 8 V N 2.172 122.209 119.914 0.205 0.000 3.235 8 V HA -0.111 4.009 4.120 0.000 0.000 0.259 8 V C 1.320 177.592 176.094 0.297 0.000 1.133 8 V CA 2.049 64.463 62.300 0.190 0.000 1.128 8 V CB -0.112 31.806 31.823 0.158 0.000 0.757 8 V HN 1.018 nan 8.190 nan 0.000 0.469 9 T N 0.403 115.118 114.554 0.267 0.000 2.896 9 T HA -0.112 4.238 4.350 0.000 0.000 0.263 9 T C 1.318 176.126 174.700 0.179 0.000 1.050 9 T CA 1.073 63.290 62.100 0.196 0.000 1.140 9 T CB -0.238 68.711 68.868 0.135 0.000 0.877 9 T HN 0.688 nan 8.240 nan 0.000 0.457 10 K N 2.016 122.536 120.400 0.200 0.000 3.277 10 K HA 0.604 4.924 4.320 0.000 0.000 0.280 10 K C 1.358 178.194 176.600 0.394 0.000 1.182 10 K CA -0.162 56.258 56.287 0.221 0.000 1.219 10 K CB -0.053 32.545 32.500 0.163 0.000 1.373 10 K HN 0.181 nan 8.250 nan 0.000 0.392 11 A N 2.089 125.119 122.820 0.349 0.000 1.822 11 A HA -0.257 4.063 4.320 0.000 0.000 0.214 11 A C 2.026 179.897 177.584 0.478 0.000 1.245 11 A CA 1.450 53.757 52.037 0.451 0.000 0.608 11 A CB -0.715 18.524 19.000 0.398 0.000 0.896 11 A HN 0.740 nan 8.150 nan 0.000 0.457 12 Q N 1.116 121.098 119.800 0.303 0.000 2.269 12 Q HA -0.380 3.960 4.340 0.000 0.000 0.221 12 Q C 1.732 177.804 176.000 0.120 0.000 1.064 12 Q CA 3.584 59.503 55.803 0.194 0.000 0.971 12 Q CB -2.151 26.658 28.738 0.118 0.000 1.087 12 Q HN 0.839 nan 8.270 nan 0.000 0.444 13 S N -0.281 115.443 115.700 0.040 0.000 2.442 13 S HA 0.033 4.503 4.470 0.000 0.000 0.236 13 S C 0.717 175.129 174.600 -0.313 0.000 1.007 13 S CA 0.445 58.536 58.200 -0.183 0.000 0.965 13 S CB -0.452 62.527 63.200 -0.368 0.000 0.773 13 S HN 0.317 nan 8.310 nan 0.000 0.504 14 F N 1.681 121.512 119.950 -0.198 0.000 2.370 14 F HA 0.629 5.156 4.527 0.000 0.000 0.319 14 F C 0.767 176.357 175.800 -0.350 0.000 1.129 14 F CA -1.180 56.531 58.000 -0.482 0.000 1.109 14 F CB 0.629 39.144 39.000 -0.809 0.000 1.262 14 F HN -0.055 nan 8.300 nan 0.000 0.534 15 R N 1.259 121.776 120.500 0.029 0.000 2.439 15 R HA 0.589 4.929 4.340 0.000 0.000 0.310 15 R C -1.975 174.218 176.300 -0.178 0.000 0.955 15 R CA -0.247 55.830 56.100 -0.038 0.000 0.853 15 R CB 0.522 30.810 30.300 -0.021 0.000 1.171 15 R HN 0.472 nan 8.270 nan 0.000 0.449 16 F N 1.877 121.926 119.950 0.164 0.000 2.631 16 F HA 0.837 5.364 4.527 0.000 0.000 0.328 16 F C -0.120 175.622 175.800 -0.096 0.000 1.067 16 F CA -0.932 57.080 58.000 0.020 0.000 0.969 16 F CB 2.413 41.209 39.000 -0.341 0.000 1.332 16 F HN 0.580 nan 8.300 nan 0.000 0.490 17 A N 1.463 124.245 122.820 -0.064 0.000 2.455 17 A HA 0.824 5.144 4.320 0.000 0.000 0.300 17 A C -1.637 175.829 177.584 -0.196 0.000 1.040 17 A CA -0.473 51.339 52.037 -0.376 0.000 0.697 17 A CB 0.949 19.290 19.000 -1.098 0.000 1.265 17 A HN 0.529 nan 8.150 nan 0.000 0.407 18 I N 1.398 121.865 120.570 -0.171 0.000 2.460 18 I HA 0.562 4.732 4.170 0.000 0.000 0.298 18 I C -0.401 175.588 176.117 -0.212 0.000 0.989 18 I CA -0.545 60.672 61.300 -0.138 0.000 1.173 18 I CB 2.095 40.029 38.000 -0.110 0.000 1.338 18 I HN 0.332 nan 8.210 nan 0.000 0.456 19 V N 6.063 125.856 119.914 -0.202 0.000 2.483 19 V HA 0.675 4.795 4.120 0.000 0.000 0.297 19 V C -0.461 175.497 176.094 -0.227 0.000 1.027 19 V CA -0.822 61.356 62.300 -0.202 0.000 0.855 19 V CB 1.649 33.390 31.823 -0.136 0.000 0.995 19 V HN 0.520 nan 8.190 nan 0.000 0.424 20 V N 1.514 121.240 119.914 -0.314 0.000 2.735 20 V HA 1.019 5.139 4.120 0.000 0.000 0.310 20 V C 0.179 176.244 176.094 -0.049 0.000 1.061 20 V CA -0.889 61.237 62.300 -0.289 0.000 0.913 20 V CB 1.703 33.176 31.823 -0.582 0.000 1.005 20 V HN 1.086 nan 8.190 nan 0.000 0.428 21 A N 3.343 126.204 122.820 0.068 0.000 2.331 21 A HA 0.616 4.936 4.320 0.000 0.000 0.283 21 A C 1.021 178.831 177.584 0.376 0.000 1.142 21 A CA -0.462 51.704 52.037 0.216 0.000 0.812 21 A CB 0.754 19.847 19.000 0.155 0.000 1.074 21 A HN 1.034 nan 8.150 nan 0.000 0.497 22 R N 1.629 122.384 120.500 0.425 0.000 2.148 22 R HA -0.030 4.310 4.340 0.000 0.000 0.223 22 R C -0.015 176.436 176.300 0.252 0.000 1.088 22 R CA 0.311 56.616 56.100 0.341 0.000 0.985 22 R CB -0.156 30.217 30.300 0.121 0.000 0.880 22 R HN 0.675 nan 8.270 nan 0.000 0.451 23 F N 2.776 122.801 119.950 0.126 0.000 2.623 23 F HA -0.097 4.430 4.527 -0.000 0.000 0.383 23 F C 0.514 176.377 175.800 0.106 0.000 1.077 23 F CA 0.844 58.901 58.000 0.094 0.000 1.268 23 F CB 0.295 39.345 39.000 0.084 0.000 1.053 23 F HN 0.262 nan 8.300 nan 0.000 0.571 24 N N 2.776 121.559 118.700 0.138 0.000 2.747 24 N HA -0.277 4.463 4.740 0.000 0.000 0.249 24 N C 1.445 177.081 175.510 0.209 0.000 1.107 24 N CA 1.199 54.380 53.050 0.220 0.000 0.707 24 N CB -1.240 37.470 38.487 0.372 0.000 1.054 24 N HN 0.913 nan 8.380 nan 0.000 0.555 25 E N -0.302 119.991 120.200 0.157 0.000 2.164 25 E HA -0.257 4.093 4.350 0.000 0.000 0.206 25 E C 1.615 178.311 176.600 0.159 0.000 1.032 25 E CA 1.669 58.167 56.400 0.165 0.000 0.832 25 E CB -0.247 29.501 29.700 0.079 0.000 0.742 25 E HN 0.498 nan 8.360 nan 0.000 0.460 26 F N 0.153 120.128 119.950 0.040 0.000 2.176 26 F HA -0.278 4.249 4.527 -0.000 0.000 0.301 26 F C 1.801 177.630 175.800 0.048 0.000 1.071 26 F CA 1.683 59.704 58.000 0.034 0.000 1.289 26 F CB 0.051 39.061 39.000 0.017 0.000 1.028 26 F HN -0.041 nan 8.300 nan 0.000 0.494 27 V N -1.013 119.030 119.914 0.216 0.000 2.521 27 V HA -0.159 3.961 4.120 0.000 0.000 0.239 27 V C 2.369 178.501 176.094 0.065 0.000 1.053 27 V CA 1.502 63.882 62.300 0.134 0.000 1.073 27 V CB -0.879 31.056 31.823 0.187 0.000 0.746 27 V HN 0.431 nan 8.190 nan 0.000 0.476 28 T N -0.173 114.445 114.554 0.107 0.000 2.653 28 T HA -0.357 3.993 4.350 0.000 0.000 0.268 28 T C 1.922 176.662 174.700 0.067 0.000 1.035 28 T CA 2.053 64.204 62.100 0.085 0.000 1.154 28 T CB -0.396 68.561 68.868 0.150 0.000 0.862 28 T HN 0.252 nan 8.240 nan 0.000 0.441 29 R N 1.072 121.648 120.500 0.127 0.000 2.115 29 R HA -0.075 4.265 4.340 0.000 0.000 0.239 29 R C 2.891 179.203 176.300 0.020 0.000 1.133 29 R CA 1.545 57.727 56.100 0.137 0.000 0.935 29 R CB -0.219 30.139 30.300 0.095 0.000 0.853 29 R HN 0.256 nan 8.270 nan 0.000 0.433 30 R N 0.126 120.603 120.500 -0.039 0.000 2.094 30 R HA -0.170 4.170 4.340 0.000 0.000 0.239 30 R C 2.216 178.486 176.300 -0.049 0.000 1.137 30 R CA 1.330 57.393 56.100 -0.062 0.000 0.943 30 R CB -1.290 28.957 30.300 -0.088 0.000 0.850 30 R HN 0.225 nan 8.270 nan 0.000 0.433 31 L N 1.274 122.471 121.223 -0.043 0.000 1.997 31 L HA -0.231 4.109 4.340 0.000 0.000 0.216 31 L C 2.549 179.367 176.870 -0.088 0.000 1.074 31 L CA 1.901 56.704 54.840 -0.062 0.000 0.763 31 L CB -0.741 41.285 42.059 -0.055 0.000 0.890 31 L HN 0.250 nan 8.230 nan 0.000 0.434 32 M N -0.758 118.787 119.600 -0.092 0.000 2.059 32 M HA -0.257 4.223 4.480 0.000 0.000 0.259 32 M C 2.109 178.364 176.300 -0.074 0.000 1.072 32 M CA 2.036 57.264 55.300 -0.119 0.000 1.117 32 M CB -0.603 31.884 32.600 -0.189 0.000 1.320 32 M HN 0.367 nan 8.290 nan 0.000 0.408 33 E N -0.159 120.016 120.200 -0.042 0.000 2.147 33 E HA -0.208 4.142 4.350 0.000 0.000 0.199 33 E C 1.903 178.481 176.600 -0.037 0.000 1.005 33 E CA 1.378 57.766 56.400 -0.020 0.000 0.810 33 E CB -0.555 29.136 29.700 -0.014 0.000 0.736 33 E HN 0.781 nan 8.360 nan 0.000 0.460 34 G N 1.129 109.891 108.800 -0.063 0.000 2.433 34 G HA2 -0.255 3.705 3.960 0.000 0.000 0.216 34 G HA3 -0.255 3.705 3.960 0.000 0.000 0.216 34 G C 1.712 176.530 174.900 -0.136 0.000 1.186 34 G CA 0.998 46.047 45.100 -0.086 0.000 0.779 34 G HN 0.375 nan 8.290 nan 0.000 0.543 35 A N 0.401 123.118 122.820 -0.172 0.000 1.873 35 A HA -0.037 4.283 4.320 0.000 0.000 0.218 35 A C 2.402 179.827 177.584 -0.265 0.000 1.193 35 A CA 1.797 53.651 52.037 -0.305 0.000 0.629 35 A CB -0.640 18.223 19.000 -0.229 0.000 0.826 35 A HN 0.318 nan 8.150 nan 0.000 0.447 36 L N 0.539 121.759 121.223 -0.005 0.000 1.956 36 L HA -0.253 4.087 4.340 0.000 0.000 0.216 36 L C 2.372 179.312 176.870 0.118 0.000 1.073 36 L CA 2.588 57.530 54.840 0.169 0.000 0.762 36 L CB -0.918 41.197 42.059 0.094 0.000 0.889 36 L HN 0.620 nan 8.230 nan 0.000 0.433 37 D N -1.421 118.999 120.400 0.034 0.000 2.160 37 D HA -0.259 4.381 4.640 0.000 0.000 0.189 37 D C 1.820 178.140 176.300 0.034 0.000 1.003 37 D CA 2.310 56.330 54.000 0.034 0.000 0.846 37 D CB 0.076 40.879 40.800 0.004 0.000 0.949 37 D HN 0.381 nan 8.370 nan 0.000 0.446 38 T N 0.133 114.645 114.554 -0.070 0.000 2.653 38 T HA -0.201 4.149 4.350 0.000 0.000 0.268 38 T C 1.781 176.472 174.700 -0.015 0.000 1.035 38 T CA 1.415 63.453 62.100 -0.103 0.000 1.154 38 T CB -0.548 68.109 68.868 -0.352 0.000 0.862 38 T HN 0.138 nan 8.240 nan 0.000 0.441 39 F N 1.784 121.722 119.950 -0.019 0.000 2.043 39 F HA -0.121 4.406 4.527 0.000 0.000 0.297 39 F C 2.400 178.263 175.800 0.106 0.000 1.121 39 F CA 1.158 59.159 58.000 0.003 0.000 1.199 39 F CB -0.576 38.408 39.000 -0.027 0.000 0.968 39 F HN -0.012 nan 8.300 nan 0.000 0.478 40 K N 0.511 121.091 120.400 0.300 0.000 2.032 40 K HA -0.219 4.101 4.320 0.000 0.000 0.209 40 K C 2.013 178.709 176.600 0.160 0.000 1.048 40 K CA 1.390 57.794 56.287 0.195 0.000 0.927 40 K CB -0.858 31.724 32.500 0.137 0.000 0.712 40 K HN 0.225 nan 8.250 nan 0.000 0.441 41 K N -0.106 120.387 120.400 0.155 0.000 2.160 41 K HA -0.172 4.148 4.320 0.000 0.000 0.206 41 K C 0.680 177.300 176.600 0.035 0.000 1.047 41 K CA 1.301 57.649 56.287 0.102 0.000 0.930 41 K CB -0.089 32.502 32.500 0.152 0.000 0.720 41 K HN 0.072 nan 8.250 nan 0.000 0.450 42 Y N 1.239 121.571 120.300 0.052 0.000 2.882 42 Y HA 0.075 4.625 4.550 -0.000 0.000 0.361 42 Y C 0.613 176.579 175.900 0.111 0.000 1.058 42 Y CA 0.097 58.238 58.100 0.068 0.000 1.575 42 Y CB -0.386 38.103 38.460 0.049 0.000 1.383 42 Y HN 0.208 nan 8.280 nan 0.000 0.515 43 S N -2.759 113.017 115.700 0.127 0.000 2.967 43 S HA -0.261 4.209 4.470 0.000 0.000 0.297 43 S C 0.338 175.039 174.600 0.169 0.000 1.312 43 S CA 0.675 58.944 58.200 0.117 0.000 1.163 43 S CB -2.290 60.954 63.200 0.073 0.000 1.377 43 S HN 0.267 nan 8.310 nan 0.000 0.724 44 V N 2.107 122.170 119.914 0.248 0.000 2.637 44 V HA 0.526 4.646 4.120 0.000 0.000 0.296 44 V C 0.214 176.420 176.094 0.186 0.000 1.046 44 V CA 0.240 62.700 62.300 0.268 0.000 1.066 44 V CB 1.316 33.383 31.823 0.406 0.000 0.968 44 V HN 0.620 nan 8.190 nan 0.000 0.483 45 N N 4.544 123.330 118.700 0.145 0.000 2.599 45 N HA 0.368 5.108 4.740 0.000 0.000 0.283 45 N C -0.749 174.801 175.510 0.067 0.000 1.160 45 N CA -0.283 52.824 53.050 0.096 0.000 0.869 45 N CB 1.769 40.302 38.487 0.076 0.000 1.448 45 N HN 0.819 nan 8.380 nan 0.000 0.535 46 E N 1.422 121.658 120.200 0.059 0.000 3.042 46 E HA 0.066 4.416 4.350 0.000 0.000 0.144 46 E C -1.260 175.366 176.600 0.043 0.000 0.893 46 E CA -0.150 56.274 56.400 0.040 0.000 1.422 46 E CB 0.082 29.802 29.700 0.033 0.000 0.997 46 E HN 0.516 nan 8.360 nan 0.000 0.420 47 D N 1.863 122.291 120.400 0.045 0.000 2.720 47 D HA -0.200 4.440 4.640 0.000 0.000 0.229 47 D C 0.289 176.612 176.300 0.037 0.000 1.198 47 D CA 0.898 54.923 54.000 0.043 0.000 0.639 47 D CB -0.740 40.086 40.800 0.042 0.000 1.003 47 D HN 0.496 nan 8.370 nan 0.000 0.411 48 I N -1.750 118.826 120.570 0.010 0.000 3.384 48 I HA -0.212 3.958 4.170 0.000 0.000 0.361 48 I C -0.011 176.109 176.117 0.006 0.000 1.146 48 I CA 0.595 61.884 61.300 -0.017 0.000 1.572 48 I CB -0.230 37.655 38.000 -0.190 0.000 1.239 48 I HN 0.041 nan 8.210 nan 0.000 0.473 49 D N 6.221 126.639 120.400 0.029 0.000 2.308 49 D HA 0.484 5.124 4.640 0.000 0.000 0.251 49 D C 0.225 176.471 176.300 -0.089 0.000 1.127 49 D CA -0.239 53.765 54.000 0.006 0.000 0.876 49 D CB 1.468 42.305 40.800 0.062 0.000 1.176 49 D HN 0.658 nan 8.370 nan 0.000 0.446 50 V N 0.079 119.945 119.914 -0.081 0.000 2.378 50 V HA 0.582 4.702 4.120 0.000 0.000 0.288 50 V C -0.373 175.612 176.094 -0.182 0.000 1.016 50 V CA -0.895 61.297 62.300 -0.181 0.000 0.840 50 V CB 1.465 33.159 31.823 -0.214 0.000 0.994 50 V HN 0.238 nan 8.190 nan 0.000 0.431 51 V N 5.032 124.817 119.914 -0.215 0.000 2.370 51 V HA 0.431 4.551 4.120 0.000 0.000 0.283 51 V C -0.559 175.458 176.094 -0.130 0.000 1.023 51 V CA -0.430 61.808 62.300 -0.103 0.000 0.857 51 V CB 1.271 33.053 31.823 -0.068 0.000 0.985 51 V HN 0.970 nan 8.190 nan 0.000 0.443 52 W N 4.494 125.796 121.300 0.004 0.000 2.338 52 W HA 0.634 5.294 4.660 -0.000 0.000 0.307 52 W C -0.053 176.478 176.519 0.020 0.000 1.167 52 W CA -0.583 56.769 57.345 0.012 0.000 1.208 52 W CB 1.754 31.223 29.460 0.015 0.000 1.228 52 W HN 0.550 nan 8.180 nan 0.000 0.499 53 V N 2.565 122.665 119.914 0.310 0.000 2.823 53 V HA 0.543 4.663 4.120 0.000 0.000 0.312 53 V C -1.778 174.457 176.094 0.236 0.000 1.072 53 V CA -2.459 59.966 62.300 0.208 0.000 0.937 53 V CB 2.087 33.988 31.823 0.131 0.000 1.013 53 V HN 0.400 nan 8.190 nan 0.000 0.430 54 P HA 0.070 nan 4.420 nan 0.000 0.214 54 P C 0.680 178.120 177.300 0.234 0.000 1.162 54 P CA 1.830 65.041 63.100 0.185 0.000 0.879 54 P CB 0.244 32.026 31.700 0.135 0.000 0.786 55 G N -2.136 106.782 108.800 0.197 0.000 2.533 55 G HA2 0.477 4.437 3.960 0.000 0.000 0.304 55 G HA3 0.477 4.437 3.960 0.000 0.000 0.304 55 G C 0.889 175.865 174.900 0.127 0.000 1.263 55 G CA 0.059 45.268 45.100 0.180 0.000 0.964 55 G HN 0.119 nan 8.290 nan 0.000 0.479 56 A N 0.143 123.001 122.820 0.062 0.000 1.986 56 A HA -0.151 4.169 4.320 0.000 0.000 0.220 56 A C 1.908 179.524 177.584 0.053 0.000 1.171 56 A CA 2.062 54.110 52.037 0.018 0.000 0.640 56 A CB -0.825 18.147 19.000 -0.047 0.000 0.811 56 A HN 0.832 nan 8.150 nan 0.000 0.451 57 Y N 0.700 120.985 120.300 -0.025 0.000 2.151 57 Y HA -0.277 4.273 4.550 -0.000 0.000 0.284 57 Y C 2.314 178.217 175.900 0.005 0.000 1.166 57 Y CA 2.373 60.467 58.100 -0.010 0.000 1.163 57 Y CB -0.153 38.307 38.460 -0.000 0.000 0.974 57 Y HN 0.385 nan 8.280 nan 0.000 0.511 58 E N 0.255 120.585 120.200 0.217 0.000 2.118 58 E HA -0.222 4.128 4.350 0.000 0.000 0.195 58 E C 2.247 178.879 176.600 0.052 0.000 0.992 58 E CA 1.327 57.811 56.400 0.141 0.000 0.804 58 E CB -0.635 29.145 29.700 0.133 0.000 0.741 58 E HN 0.515 nan 8.360 nan 0.000 0.458 59 L N 0.103 121.336 121.223 0.018 0.000 2.030 59 L HA -0.322 4.018 4.340 0.000 0.000 0.222 59 L C 2.320 179.175 176.870 -0.024 0.000 1.082 59 L CA 1.718 56.546 54.840 -0.020 0.000 0.785 59 L CB -1.489 40.537 42.059 -0.055 0.000 0.895 59 L HN 0.329 nan 8.230 nan 0.000 0.439 60 G N 0.519 109.291 108.800 -0.046 0.000 2.812 60 G HA2 -0.354 3.606 3.960 0.000 0.000 0.218 60 G HA3 -0.354 3.606 3.960 0.000 0.000 0.218 60 G C 1.563 176.454 174.900 -0.015 0.000 1.287 60 G CA 2.422 47.494 45.100 -0.047 0.000 0.796 60 G HN 0.378 nan 8.290 nan 0.000 0.649 61 V N -1.240 118.674 119.914 -0.000 0.000 2.332 61 V HA -0.179 3.941 4.120 0.000 0.000 0.248 61 V C 2.711 178.818 176.094 0.021 0.000 1.055 61 V CA 2.987 65.298 62.300 0.019 0.000 1.038 61 V CB -1.616 30.229 31.823 0.037 0.000 0.651 61 V HN 0.377 nan 8.190 nan 0.000 0.450 62 T N 1.212 115.778 114.554 0.021 0.000 2.635 62 T HA -0.167 4.183 4.350 0.000 0.000 0.267 62 T C 2.203 176.904 174.700 0.001 0.000 1.040 62 T CA 2.440 64.550 62.100 0.016 0.000 1.156 62 T CB -0.764 68.112 68.868 0.014 0.000 0.863 62 T HN 0.829 nan 8.240 nan 0.000 0.430 63 A N 1.372 124.186 122.820 -0.010 0.000 1.858 63 A HA -0.212 4.108 4.320 0.000 0.000 0.216 63 A C 2.278 179.869 177.584 0.010 0.000 1.190 63 A CA 2.324 54.352 52.037 -0.015 0.000 0.617 63 A CB -1.108 17.883 19.000 -0.015 0.000 0.827 63 A HN 0.532 nan 8.150 nan 0.000 0.443 64 Q N -0.035 119.775 119.800 0.015 0.000 2.084 64 Q HA -0.275 4.065 4.340 0.000 0.000 0.215 64 Q C 1.965 177.987 176.000 0.037 0.000 1.020 64 Q CA 3.317 59.135 55.803 0.026 0.000 0.887 64 Q CB -0.698 28.053 28.738 0.021 0.000 0.975 64 Q HN 0.618 nan 8.270 nan 0.000 0.413 65 A N 0.299 123.141 122.820 0.037 0.000 1.834 65 A HA -0.180 4.140 4.320 0.000 0.000 0.216 65 A C 2.190 179.818 177.584 0.074 0.000 1.203 65 A CA 1.793 53.860 52.037 0.049 0.000 0.621 65 A CB -1.194 17.834 19.000 0.047 0.000 0.841 65 A HN 0.513 nan 8.150 nan 0.000 0.446 66 L N -0.575 120.693 121.223 0.075 0.000 2.064 66 L HA -0.278 4.062 4.340 0.000 0.000 0.216 66 L C 2.767 179.755 176.870 0.197 0.000 1.077 66 L CA 1.495 56.418 54.840 0.139 0.000 0.766 66 L CB -1.223 40.815 42.059 -0.034 0.000 0.890 66 L HN 0.582 nan 8.230 nan 0.000 0.435 67 G N -0.109 108.758 108.800 0.111 0.000 2.433 67 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 67 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 67 G C 1.653 176.610 174.900 0.095 0.000 1.186 67 G CA 0.508 45.675 45.100 0.111 0.000 0.779 67 G HN 0.305 nan 8.290 nan 0.000 0.543 68 K N 0.953 121.396 120.400 0.072 0.000 2.360 68 K HA -0.061 4.259 4.320 0.000 0.000 0.201 68 K C 2.744 179.369 176.600 0.042 0.000 1.046 68 K CA 1.104 57.422 56.287 0.052 0.000 0.945 68 K CB -0.056 32.469 32.500 0.042 0.000 0.750 68 K HN 0.460 nan 8.250 nan 0.000 0.464 69 S N -0.077 115.660 115.700 0.061 0.000 2.547 69 S HA -0.048 4.422 4.470 0.000 0.000 0.235 69 S C 1.593 176.173 174.600 -0.033 0.000 0.980 69 S CA 0.783 58.999 58.200 0.027 0.000 0.941 69 S CB -0.429 62.809 63.200 0.062 0.000 0.763 69 S HN 0.444 nan 8.310 nan 0.000 0.532 70 G N 1.685 110.475 108.800 -0.017 0.000 2.200 70 G HA2 -0.384 3.576 3.960 0.000 0.000 0.268 70 G HA3 -0.384 3.576 3.960 0.000 0.000 0.268 70 G C 0.860 175.647 174.900 -0.188 0.000 0.986 70 G CA 1.038 46.098 45.100 -0.067 0.000 0.677 70 G HN 0.635 nan 8.290 nan 0.000 0.532 71 K N -1.322 118.902 120.400 -0.293 0.000 2.167 71 K HA 0.131 4.451 4.320 0.000 0.000 0.203 71 K C 0.612 176.732 176.600 -0.799 0.000 1.052 71 K CA 0.900 56.823 56.287 -0.606 0.000 0.956 71 K CB 0.131 32.120 32.500 -0.851 0.000 0.735 71 K HN 0.551 nan 8.250 nan 0.000 0.451 72 Y N -0.886 119.305 120.300 -0.182 0.000 2.528 72 Y HA 0.217 4.767 4.550 0.000 0.000 0.335 72 Y C 1.105 176.846 175.900 -0.265 0.000 1.093 72 Y CA -0.896 57.076 58.100 -0.213 0.000 1.134 72 Y CB 0.900 39.323 38.460 -0.062 0.000 1.253 72 Y HN -0.073 nan 8.280 nan 0.000 0.478 73 H N 0.188 119.301 119.070 0.072 0.000 2.520 73 H HA 0.598 5.154 4.556 0.000 0.000 0.279 73 H C -0.167 175.223 175.328 0.102 0.000 0.990 73 H CA 0.627 56.721 56.048 0.075 0.000 1.288 73 H CB 0.612 30.408 29.762 0.057 0.000 1.446 73 H HN 0.604 nan 8.280 nan 0.000 0.538 74 A N 1.334 124.335 122.820 0.301 0.000 2.540 74 A HA 0.511 4.831 4.320 0.000 0.000 0.297 74 A C -1.438 176.328 177.584 0.303 0.000 1.056 74 A CA -0.829 51.384 52.037 0.294 0.000 0.700 74 A CB 1.258 20.483 19.000 0.375 0.000 1.280 74 A HN 0.195 nan 8.150 nan 0.000 0.398 75 I N 0.351 120.999 120.570 0.131 0.000 2.465 75 I HA 0.793 4.963 4.170 0.000 0.000 0.291 75 I C -0.712 175.413 176.117 0.014 0.000 1.014 75 I CA -1.144 60.174 61.300 0.031 0.000 1.093 75 I CB 0.868 38.833 38.000 -0.058 0.000 1.267 75 I HN 0.484 nan 8.210 nan 0.000 0.431 76 V N 6.115 126.026 119.914 -0.005 0.000 2.398 76 V HA 0.543 4.663 4.120 0.000 0.000 0.286 76 V C -0.289 175.750 176.094 -0.092 0.000 1.026 76 V CA -0.137 62.138 62.300 -0.042 0.000 0.868 76 V CB 1.273 33.077 31.823 -0.032 0.000 0.982 76 V HN 0.993 nan 8.190 nan 0.000 0.443 77 C N 7.590 126.820 119.300 -0.116 0.000 2.303 77 C HA 0.759 5.219 4.460 0.000 0.000 0.326 77 C C -0.360 174.502 174.990 -0.213 0.000 1.285 77 C CA -1.043 57.882 59.018 -0.155 0.000 1.675 77 C CB 0.189 27.844 27.740 -0.141 0.000 2.289 77 C HN 0.702 nan 8.230 nan 0.000 0.512 78 L N 2.894 123.996 121.223 -0.202 0.000 2.342 78 L HA 0.982 5.322 4.340 0.000 0.000 0.271 78 L C 0.546 177.314 176.870 -0.170 0.000 1.008 78 L CA 0.500 55.219 54.840 -0.202 0.000 0.818 78 L CB 1.657 43.609 42.059 -0.178 0.000 1.296 78 L HN 1.063 nan 8.230 nan 0.000 0.427 79 G N 0.895 109.598 108.800 -0.161 0.000 2.451 79 G HA2 0.748 4.708 3.960 0.000 0.000 0.292 79 G HA3 0.748 4.708 3.960 0.000 0.000 0.292 79 G C -2.285 172.574 174.900 -0.068 0.000 1.427 79 G CA 0.006 45.055 45.100 -0.086 0.000 0.792 79 G HN 0.770 nan 8.290 nan 0.000 0.498 80 A N -0.769 122.058 122.820 0.011 0.000 2.456 80 A HA 0.752 5.072 4.320 0.000 0.000 0.288 80 A C -1.244 176.383 177.584 0.071 0.000 1.042 80 A CA -0.214 51.850 52.037 0.046 0.000 0.738 80 A CB 1.785 20.843 19.000 0.096 0.000 1.266 80 A HN 2.149 nan 8.150 nan 0.000 0.407 81 V N 5.107 125.053 119.914 0.053 0.000 2.325 81 V HA 0.619 4.739 4.120 0.000 0.000 0.280 81 V C -0.286 175.950 176.094 0.236 0.000 1.016 81 V CA -0.381 61.952 62.300 0.056 0.000 0.818 81 V CB 1.137 32.919 31.823 -0.068 0.000 1.019 81 V HN 1.425 nan 8.190 nan 0.000 0.434 82 V N 3.790 123.848 119.914 0.241 0.000 2.583 82 V HA 0.501 4.621 4.120 0.000 0.000 0.287 82 V C 0.546 176.766 176.094 0.209 0.000 1.051 82 V CA -0.718 61.718 62.300 0.227 0.000 1.010 82 V CB 1.084 32.995 31.823 0.147 0.000 0.988 82 V HN 0.969 nan 8.190 nan 0.000 0.478 83 K N 3.825 124.181 120.400 -0.072 0.000 2.021 83 K HA 0.238 4.558 4.320 0.000 0.000 0.238 83 K C 1.302 177.788 176.600 -0.191 0.000 1.149 83 K CA 0.633 56.573 56.287 -0.578 0.000 1.105 83 K CB -0.263 31.603 32.500 -1.056 0.000 1.246 83 K HN 1.024 nan 8.250 nan 0.000 0.307 84 G N 3.212 111.997 108.800 -0.025 0.000 2.454 84 G HA2 -0.155 3.805 3.960 0.000 0.000 0.214 84 G HA3 -0.155 3.805 3.960 0.000 0.000 0.214 84 G C 0.517 175.408 174.900 -0.015 0.000 1.217 84 G CA 0.961 46.066 45.100 0.009 0.000 0.799 84 G HN 0.640 nan 8.290 nan 0.000 0.538 85 D N -1.411 118.992 120.400 0.005 0.000 2.736 85 D HA 0.072 4.712 4.640 0.000 0.000 0.146 85 D C 1.110 177.425 176.300 0.024 0.000 1.409 85 D CA 0.678 54.682 54.000 0.006 0.000 1.559 85 D CB -0.443 40.369 40.800 0.020 0.000 1.683 85 D HN 0.352 nan 8.370 nan 0.000 0.196 86 T N -0.038 114.559 114.554 0.071 0.000 2.698 86 T HA 0.089 4.439 4.350 0.000 0.000 0.295 86 T C 1.465 176.256 174.700 0.152 0.000 1.007 86 T CA 0.325 62.486 62.100 0.102 0.000 0.980 86 T CB 1.041 69.983 68.868 0.124 0.000 1.036 86 T HN 0.144 nan 8.240 nan 0.000 0.526 87 S N -0.754 115.025 115.700 0.132 0.000 2.500 87 S HA -0.226 4.244 4.470 0.000 0.000 0.239 87 S C 1.799 176.496 174.600 0.162 0.000 0.989 87 S CA 0.940 59.225 58.200 0.141 0.000 0.951 87 S CB -1.110 62.138 63.200 0.080 0.000 0.759 87 S HN 0.816 nan 8.310 nan 0.000 0.523 88 H N 0.579 119.708 119.070 0.098 0.000 2.362 88 H HA -0.222 4.334 4.556 -0.000 0.000 0.294 88 H C 1.729 177.115 175.328 0.097 0.000 1.113 88 H CA 2.227 58.321 56.048 0.076 0.000 1.253 88 H CB -0.756 29.043 29.762 0.062 0.000 1.363 88 H HN 0.708 nan 8.280 nan 0.000 0.494 89 Y N 2.117 122.507 120.300 0.149 0.000 2.014 89 Y HA -0.316 4.234 4.550 0.000 0.000 0.272 89 Y C 2.358 178.290 175.900 0.052 0.000 1.164 89 Y CA 2.347 60.496 58.100 0.082 0.000 1.114 89 Y CB -0.655 37.841 38.460 0.059 0.000 0.961 89 Y HN 0.215 nan 8.280 nan 0.000 0.489 90 D N 0.525 120.976 120.400 0.086 0.000 2.137 90 D HA -0.332 4.308 4.640 0.000 0.000 0.189 90 D C 2.338 178.584 176.300 -0.089 0.000 0.998 90 D CA 1.867 55.836 54.000 -0.051 0.000 0.839 90 D CB -1.000 39.838 40.800 0.063 0.000 0.962 90 D HN 0.531 nan 8.370 nan 0.000 0.446 91 A N 1.207 123.997 122.820 -0.051 0.000 1.882 91 A HA -0.278 4.042 4.320 0.000 0.000 0.220 91 A C 2.687 180.258 177.584 -0.022 0.000 1.253 91 A CA 2.902 54.901 52.037 -0.064 0.000 0.664 91 A CB -1.199 17.692 19.000 -0.181 0.000 0.838 91 A HN 0.175 nan 8.150 nan 0.000 0.460 92 V N -0.531 119.376 119.914 -0.011 0.000 2.219 92 V HA -0.299 3.821 4.120 0.000 0.000 0.248 92 V C 2.562 178.625 176.094 -0.052 0.000 1.053 92 V CA 2.180 64.509 62.300 0.048 0.000 1.009 92 V CB -1.186 30.653 31.823 0.026 0.000 0.636 92 V HN 0.412 nan 8.190 nan 0.000 0.445 93 V N 0.922 120.734 119.914 -0.170 0.000 2.277 93 V HA -0.361 3.759 4.120 0.000 0.000 0.253 93 V C 2.343 178.378 176.094 -0.098 0.000 1.067 93 V CA 2.533 64.717 62.300 -0.193 0.000 1.047 93 V CB -1.006 30.560 31.823 -0.428 0.000 0.649 93 V HN 0.607 nan 8.190 nan 0.000 0.447 94 N N 0.203 118.839 118.700 -0.107 0.000 2.028 94 N HA -0.134 4.606 4.740 0.000 0.000 0.194 94 N C 2.097 177.551 175.510 -0.093 0.000 1.050 94 N CA 1.901 54.898 53.050 -0.088 0.000 0.848 94 N CB -0.720 37.723 38.487 -0.072 0.000 1.038 94 N HN 0.444 nan 8.380 nan 0.000 0.423 95 S N 1.404 117.032 115.700 -0.119 0.000 2.372 95 S HA -0.192 4.278 4.470 0.000 0.000 0.227 95 S C 2.133 176.589 174.600 -0.240 0.000 1.044 95 S CA 1.469 59.514 58.200 -0.258 0.000 1.050 95 S CB -0.558 62.350 63.200 -0.487 0.000 0.901 95 S HN 0.547 nan 8.310 nan 0.000 0.447 96 A N 1.296 124.032 122.820 -0.139 0.000 1.842 96 A HA -0.187 4.133 4.320 0.000 0.000 0.217 96 A C 2.327 179.982 177.584 0.117 0.000 1.206 96 A CA 2.375 54.391 52.037 -0.035 0.000 0.630 96 A CB -1.573 17.433 19.000 0.011 0.000 0.839 96 A HN 0.493 nan 8.150 nan 0.000 0.447 97 S N -0.749 115.087 115.700 0.227 0.000 2.377 97 S HA -0.248 4.222 4.470 0.000 0.000 0.224 97 S C 2.376 176.970 174.600 -0.010 0.000 1.042 97 S CA 2.547 60.832 58.200 0.142 0.000 1.086 97 S CB -0.770 62.313 63.200 -0.196 0.000 0.995 97 S HN 0.780 nan 8.310 nan 0.000 0.428 98 S N 0.338 115.998 115.700 -0.066 0.000 2.372 98 S HA -0.096 4.374 4.470 0.000 0.000 0.227 98 S C 2.021 176.588 174.600 -0.056 0.000 1.044 98 S CA 2.090 60.245 58.200 -0.075 0.000 1.050 98 S CB -1.461 61.686 63.200 -0.088 0.000 0.901 98 S HN 0.763 nan 8.310 nan 0.000 0.447 99 G N 0.978 109.734 108.800 -0.074 0.000 2.545 99 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 99 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 99 G C 1.537 176.429 174.900 -0.014 0.000 1.218 99 G CA 1.321 46.380 45.100 -0.070 0.000 0.787 99 G HN 0.498 nan 8.290 nan 0.000 0.571 100 V N 0.677 120.613 119.914 0.036 0.000 2.324 100 V HA -0.192 3.928 4.120 0.000 0.000 0.250 100 V C 2.719 178.844 176.094 0.052 0.000 1.060 100 V CA 1.801 64.146 62.300 0.075 0.000 1.042 100 V CB -0.582 31.368 31.823 0.213 0.000 0.650 100 V HN 0.335 nan 8.190 nan 0.000 0.450 101 L N 0.190 121.428 121.223 0.026 0.000 1.948 101 L HA -0.151 4.189 4.340 0.000 0.000 0.212 101 L C 2.640 179.512 176.870 0.003 0.000 1.074 101 L CA 2.430 57.267 54.840 -0.004 0.000 0.753 101 L CB -1.016 41.016 42.059 -0.044 0.000 0.888 101 L HN 0.302 nan 8.230 nan 0.000 0.432 102 S N -0.039 115.656 115.700 -0.007 0.000 2.381 102 S HA -0.341 4.129 4.470 0.000 0.000 0.230 102 S C 2.044 176.651 174.600 0.012 0.000 1.052 102 S CA 1.581 59.779 58.200 -0.002 0.000 1.068 102 S CB -0.981 62.210 63.200 -0.014 0.000 0.918 102 S HN 0.702 nan 8.310 nan 0.000 0.448 103 A N 1.630 124.458 122.820 0.013 0.000 1.849 103 A HA -0.057 4.263 4.320 0.000 0.000 0.217 103 A C 2.438 180.044 177.584 0.037 0.000 1.202 103 A CA 2.133 54.183 52.037 0.022 0.000 0.629 103 A CB -1.745 17.266 19.000 0.018 0.000 0.834 103 A HN 0.556 nan 8.150 nan 0.000 0.447 104 G N -0.323 108.500 108.800 0.038 0.000 2.513 104 G HA2 -0.236 3.724 3.960 0.000 0.000 0.219 104 G HA3 -0.236 3.724 3.960 0.000 0.000 0.219 104 G C 1.431 176.373 174.900 0.069 0.000 1.160 104 G CA 1.310 46.442 45.100 0.052 0.000 0.767 104 G HN 0.341 nan 8.290 nan 0.000 0.571 105 L N 0.986 122.241 121.223 0.053 0.000 1.976 105 L HA -0.064 4.276 4.340 0.000 0.000 0.209 105 L C 2.693 179.597 176.870 0.056 0.000 1.071 105 L CA 1.696 56.570 54.840 0.056 0.000 0.746 105 L CB -1.531 40.548 42.059 0.034 0.000 0.890 105 L HN 0.212 nan 8.230 nan 0.000 0.432 106 N N 0.223 118.949 118.700 0.043 0.000 2.120 106 N HA -0.153 4.587 4.740 0.000 0.000 0.188 106 N C 1.994 177.534 175.510 0.050 0.000 1.024 106 N CA 1.667 54.740 53.050 0.039 0.000 0.852 106 N CB -0.409 38.095 38.487 0.029 0.000 1.003 106 N HN 0.430 nan 8.380 nan 0.000 0.424 107 S N -0.943 114.792 115.700 0.059 0.000 2.461 107 S HA 0.137 4.607 4.470 0.000 0.000 0.228 107 S C 1.611 176.270 174.600 0.097 0.000 1.005 107 S CA 0.781 59.023 58.200 0.071 0.000 0.942 107 S CB -0.284 62.959 63.200 0.073 0.000 0.776 107 S HN 0.464 nan 8.310 nan 0.000 0.514 108 G N 0.354 109.224 108.800 0.117 0.000 2.155 108 G HA2 -0.233 3.727 3.960 0.000 0.000 0.257 108 G HA3 -0.233 3.727 3.960 0.000 0.000 0.257 108 G C 0.008 175.064 174.900 0.259 0.000 0.983 108 G CA 0.307 45.512 45.100 0.175 0.000 0.676 108 G HN 0.863 nan 8.290 nan 0.000 0.528 109 V N 0.477 120.498 119.914 0.180 0.000 2.459 109 V HA 0.498 4.618 4.120 0.000 0.000 0.295 109 V C -1.978 174.157 176.094 0.070 0.000 1.029 109 V CA -2.104 60.288 62.300 0.153 0.000 0.874 109 V CB 2.079 33.977 31.823 0.124 0.000 0.985 109 V HN 0.030 nan 8.190 nan 0.000 0.438 110 P HA 0.136 nan 4.420 nan 0.000 0.262 110 P C -0.791 176.498 177.300 -0.018 0.000 1.199 110 P CA 0.074 63.112 63.100 -0.104 0.000 0.763 110 P CB 0.101 31.631 31.700 -0.282 0.000 0.790 111 C N 4.752 124.052 119.300 -0.001 0.000 2.293 111 C HA 0.305 4.765 4.460 0.000 0.000 0.323 111 C C 0.274 175.274 174.990 0.017 0.000 1.240 111 C CA -0.699 58.327 59.018 0.013 0.000 1.497 111 C CB 0.519 28.273 27.740 0.025 0.000 2.171 111 C HN 0.320 nan 8.230 nan 0.000 0.465 112 V N 3.632 123.545 119.914 -0.001 0.000 2.488 112 V HA 0.105 4.225 4.120 0.000 0.000 0.277 112 V C 0.076 176.183 176.094 0.023 0.000 1.046 112 V CA -0.059 62.241 62.300 0.001 0.000 0.986 112 V CB 0.525 32.318 31.823 -0.049 0.000 0.989 112 V HN 0.771 nan 8.190 nan 0.000 0.475 113 F N 4.772 124.680 119.950 -0.070 0.000 2.567 113 F HA 0.530 5.057 4.527 0.000 0.000 0.352 113 F C 1.094 176.853 175.800 -0.069 0.000 1.229 113 F CA -0.529 57.431 58.000 -0.066 0.000 1.228 113 F CB 0.093 39.055 39.000 -0.062 0.000 1.568 113 F HN 0.522 nan 8.300 nan 0.000 0.634 114 G N 5.210 113.824 108.800 -0.310 0.000 4.198 114 G HA2 0.404 4.364 3.960 0.000 0.000 0.282 114 G HA3 0.404 4.364 3.960 0.000 0.000 0.282 114 G C -1.164 173.511 174.900 -0.376 0.000 1.262 114 G CA -0.195 44.752 45.100 -0.254 0.000 1.473 114 G HN 0.494 nan 8.290 nan 0.000 0.624 115 V N 1.427 120.949 119.914 -0.652 0.000 2.487 115 V HA 0.628 4.748 4.120 0.000 0.000 0.298 115 V C -0.310 175.642 176.094 -0.237 0.000 1.028 115 V CA -1.100 60.888 62.300 -0.521 0.000 0.860 115 V CB 1.457 32.843 31.823 -0.727 0.000 0.991 115 V HN 0.234 nan 8.190 nan 0.000 0.427 116 L N 5.849 127.018 121.223 -0.090 0.000 2.397 116 L HA 0.501 4.841 4.340 0.000 0.000 0.271 116 L C 0.774 177.684 176.870 0.066 0.000 1.148 116 L CA 0.218 55.069 54.840 0.019 0.000 0.825 116 L CB 1.525 43.606 42.059 0.036 0.000 1.117 116 L HN 0.921 nan 8.230 nan 0.000 0.456 117 T N -1.980 112.649 114.554 0.124 0.000 3.697 117 T HA 0.287 4.637 4.350 0.000 0.000 0.260 117 T C -0.042 174.807 174.700 0.247 0.000 0.998 117 T CA -0.616 61.590 62.100 0.177 0.000 1.128 117 T CB -0.344 68.606 68.868 0.136 0.000 1.082 117 T HN 0.436 nan 8.240 nan 0.000 0.541 118 C N 1.286 120.699 119.300 0.187 0.000 2.470 118 C HA 0.418 4.878 4.460 0.000 0.000 0.350 118 C C 1.723 176.786 174.990 0.121 0.000 1.341 118 C CA -0.428 58.673 59.018 0.138 0.000 2.440 118 C CB 0.914 28.707 27.740 0.089 0.000 2.295 118 C HN 0.635 nan 8.230 nan 0.000 0.645 119 D N 0.816 121.232 120.400 0.028 0.000 2.178 119 D HA -0.015 4.625 4.640 0.000 0.000 0.217 119 D C 0.298 176.576 176.300 -0.037 0.000 0.992 119 D CA 1.226 55.182 54.000 -0.073 0.000 0.895 119 D CB -0.438 40.310 40.800 -0.087 0.000 1.031 119 D HN 0.768 nan 8.370 nan 0.000 0.453 120 N N -0.014 118.677 118.700 -0.014 0.000 2.515 120 N HA 0.084 4.824 4.740 0.000 0.000 0.279 120 N C 0.717 176.241 175.510 0.023 0.000 1.164 120 N CA -0.413 52.636 53.050 -0.003 0.000 0.982 120 N CB 1.246 39.727 38.487 -0.010 0.000 1.170 120 N HN -0.183 nan 8.380 nan 0.000 0.474 121 M N 0.570 120.183 119.600 0.021 0.000 2.089 121 M HA -0.254 4.226 4.480 0.000 0.000 0.257 121 M C 1.422 177.743 176.300 0.035 0.000 1.071 121 M CA 1.778 57.097 55.300 0.032 0.000 1.096 121 M CB -0.997 31.599 32.600 -0.006 0.000 1.330 121 M HN 0.855 nan 8.290 nan 0.000 0.403 122 D N -0.870 119.540 120.400 0.016 0.000 2.133 122 D HA -0.254 4.386 4.640 0.000 0.000 0.192 122 D C 1.774 178.095 176.300 0.035 0.000 1.001 122 D CA 2.046 56.059 54.000 0.022 0.000 0.844 122 D CB -0.145 40.660 40.800 0.009 0.000 0.944 122 D HN 0.658 nan 8.370 nan 0.000 0.447 123 Q N 0.335 120.153 119.800 0.032 0.000 2.112 123 Q HA -0.179 4.161 4.340 0.000 0.000 0.206 123 Q C 2.376 178.404 176.000 0.047 0.000 0.987 123 Q CA 1.747 57.571 55.803 0.035 0.000 0.858 123 Q CB -0.231 28.527 28.738 0.034 0.000 0.905 123 Q HN 0.331 nan 8.270 nan 0.000 0.420 124 A N 1.381 124.237 122.820 0.060 0.000 1.851 124 A HA -0.213 4.107 4.320 0.000 0.000 0.216 124 A C 2.043 179.672 177.584 0.075 0.000 1.195 124 A CA 1.532 53.612 52.037 0.072 0.000 0.622 124 A CB -0.751 18.305 19.000 0.093 0.000 0.831 124 A HN 0.314 nan 8.150 nan 0.000 0.444 125 I N 0.998 121.623 120.570 0.091 0.000 2.229 125 I HA -0.302 3.868 4.170 0.000 0.000 0.250 125 I C 1.913 178.072 176.117 0.069 0.000 1.096 125 I CA 1.601 62.966 61.300 0.108 0.000 1.358 125 I CB -1.771 36.299 38.000 0.116 0.000 1.047 125 I HN 0.403 nan 8.210 nan 0.000 0.422 126 N N 0.649 119.380 118.700 0.051 0.000 2.270 126 N HA -0.116 4.624 4.740 0.000 0.000 0.181 126 N C 1.796 177.320 175.510 0.024 0.000 1.016 126 N CA 0.723 53.793 53.050 0.033 0.000 0.870 126 N CB -0.036 38.467 38.487 0.027 0.000 0.979 126 N HN 0.347 nan 8.380 nan 0.000 0.431 127 R N 0.899 121.415 120.500 0.027 0.000 2.236 127 R HA 0.126 4.466 4.340 0.000 0.000 0.208 127 R C 0.672 176.974 176.300 0.004 0.000 1.036 127 R CA 0.038 56.146 56.100 0.014 0.000 1.001 127 R CB -0.324 29.988 30.300 0.019 0.000 0.896 127 R HN 0.050 nan 8.270 nan 0.000 0.464 128 A N 0.382 123.211 122.820 0.016 0.000 3.258 128 A HA 0.483 4.803 4.320 0.000 0.000 0.275 128 A C 0.720 178.302 177.584 -0.003 0.000 1.452 128 A CA 0.256 52.295 52.037 0.004 0.000 1.120 128 A CB -0.515 18.497 19.000 0.021 0.000 1.107 128 A HN 0.336 nan 8.150 nan 0.000 0.651 129 G N -1.074 107.721 108.800 -0.008 0.000 2.130 129 G HA2 -0.002 3.958 3.960 0.000 0.000 0.216 129 G HA3 -0.002 3.958 3.960 0.000 0.000 0.216 129 G C 0.630 175.531 174.900 0.003 0.000 0.999 129 G CA 0.189 45.283 45.100 -0.009 0.000 0.686 129 G HN 1.372 nan 8.290 nan 0.000 0.515 130 G N -0.218 108.588 108.800 0.010 0.000 2.736 130 G HA2 0.612 4.572 3.960 0.000 0.000 0.229 130 G HA3 0.612 4.572 3.960 0.000 0.000 0.229 130 G C 1.003 175.909 174.900 0.009 0.000 1.380 130 G CA 0.144 45.253 45.100 0.016 0.000 1.040 130 G HN 0.778 nan 8.290 nan 0.000 0.568 131 K N -1.041 119.365 120.400 0.011 0.000 2.555 131 K HA 0.277 4.597 4.320 0.000 0.000 0.193 131 K C 1.340 177.942 176.600 0.004 0.000 1.032 131 K CA 1.087 57.378 56.287 0.007 0.000 1.004 131 K CB 0.194 32.698 32.500 0.008 0.000 0.804 131 K HN 0.261 nan 8.250 nan 0.000 0.496 132 A N 1.180 124.003 122.820 0.005 0.000 2.387 132 A HA 0.469 4.789 4.320 0.000 0.000 0.234 132 A C 0.918 178.499 177.584 -0.004 0.000 1.253 132 A CA 0.165 52.204 52.037 0.003 0.000 0.894 132 A CB -0.224 18.781 19.000 0.009 0.000 0.963 132 A HN 0.548 nan 8.150 nan 0.000 0.508 133 G N 0.058 108.854 108.800 -0.007 0.000 2.568 133 G HA2 -0.159 3.801 3.960 0.000 0.000 0.222 133 G HA3 -0.159 3.801 3.960 0.000 0.000 0.222 133 G C -0.507 174.380 174.900 -0.022 0.000 1.321 133 G CA -0.056 45.033 45.100 -0.017 0.000 0.893 133 G HN 0.942 nan 8.290 nan 0.000 0.569 134 N N 0.123 118.800 118.700 -0.038 0.000 2.577 134 N HA 0.266 5.006 4.740 0.000 0.000 0.275 134 N C 0.856 176.325 175.510 -0.069 0.000 1.091 134 N CA -0.188 52.833 53.050 -0.049 0.000 0.843 134 N CB 1.596 40.049 38.487 -0.057 0.000 1.295 134 N HN 0.736 nan 8.380 nan 0.000 0.530 135 K N 2.150 122.515 120.400 -0.059 0.000 2.063 135 K HA -0.109 4.211 4.320 0.000 0.000 0.208 135 K C 1.640 178.173 176.600 -0.112 0.000 1.048 135 K CA 1.886 58.129 56.287 -0.073 0.000 0.928 135 K CB -0.233 32.235 32.500 -0.054 0.000 0.713 135 K HN 0.651 nan 8.250 nan 0.000 0.442 136 G N 0.648 109.380 108.800 -0.114 0.000 2.586 136 G HA2 -0.362 3.598 3.960 0.000 0.000 0.218 136 G HA3 -0.362 3.598 3.960 0.000 0.000 0.218 136 G C 1.548 176.325 174.900 -0.205 0.000 1.216 136 G CA 1.434 46.444 45.100 -0.149 0.000 0.786 136 G HN 0.470 nan 8.290 nan 0.000 0.583 137 A N 0.883 123.588 122.820 -0.191 0.000 1.873 137 A HA -0.122 4.198 4.320 0.000 0.000 0.218 137 A C 2.183 179.597 177.584 -0.284 0.000 1.193 137 A CA 2.254 54.145 52.037 -0.244 0.000 0.629 137 A CB -0.663 18.236 19.000 -0.169 0.000 0.826 137 A HN 0.512 nan 8.150 nan 0.000 0.447 138 E N -0.045 120.031 120.200 -0.206 0.000 2.070 138 E HA -0.183 4.167 4.350 0.000 0.000 0.197 138 E C 2.346 178.805 176.600 -0.235 0.000 1.004 138 E CA 1.632 57.913 56.400 -0.198 0.000 0.805 138 E CB -0.273 29.350 29.700 -0.130 0.000 0.744 138 E HN 0.605 nan 8.360 nan 0.000 0.451 139 S N 0.752 116.321 115.700 -0.218 0.000 2.359 139 S HA -0.247 4.223 4.470 0.000 0.000 0.224 139 S C 2.129 176.540 174.600 -0.316 0.000 1.035 139 S CA 1.087 59.158 58.200 -0.215 0.000 1.018 139 S CB -0.398 62.693 63.200 -0.181 0.000 0.876 139 S HN 0.438 nan 8.310 nan 0.000 0.448 140 A N 2.321 124.855 122.820 -0.476 0.000 1.851 140 A HA -0.085 4.235 4.320 0.000 0.000 0.216 140 A C 2.113 179.262 177.584 -0.726 0.000 1.195 140 A CA 1.445 52.968 52.037 -0.856 0.000 0.622 140 A CB -1.023 17.178 19.000 -1.332 0.000 0.831 140 A HN 0.412 nan 8.150 nan 0.000 0.444 141 L N 0.010 120.859 121.223 -0.623 0.000 2.021 141 L HA -0.199 4.141 4.340 0.000 0.000 0.215 141 L C 2.449 179.088 176.870 -0.385 0.000 1.074 141 L CA 2.928 57.432 54.840 -0.559 0.000 0.760 141 L CB -1.717 40.044 42.059 -0.497 0.000 0.889 141 L HN 0.452 nan 8.230 nan 0.000 0.433 142 T N 0.352 114.724 114.554 -0.304 0.000 2.746 142 T HA -0.154 4.196 4.350 0.000 0.000 0.267 142 T C 1.950 176.530 174.700 -0.201 0.000 1.039 142 T CA 1.476 63.447 62.100 -0.216 0.000 1.142 142 T CB -0.301 68.467 68.868 -0.166 0.000 0.866 142 T HN 0.569 nan 8.240 nan 0.000 0.444 143 A N 1.340 124.026 122.820 -0.224 0.000 1.873 143 A HA -0.137 4.183 4.320 0.000 0.000 0.218 143 A C 2.233 179.754 177.584 -0.106 0.000 1.193 143 A CA 1.653 53.602 52.037 -0.147 0.000 0.629 143 A CB -0.952 17.942 19.000 -0.177 0.000 0.826 143 A HN 0.538 nan 8.150 nan 0.000 0.447 144 I N -0.887 119.533 120.570 -0.250 0.000 2.052 144 I HA -0.344 3.826 4.170 0.000 0.000 0.235 144 I C 2.637 178.677 176.117 -0.128 0.000 1.046 144 I CA 2.154 63.380 61.300 -0.123 0.000 1.308 144 I CB -0.613 37.285 38.000 -0.170 0.000 1.031 144 I HN 0.581 nan 8.210 nan 0.000 0.395 145 E N 0.562 120.673 120.200 -0.150 0.000 2.086 145 E HA -0.290 4.060 4.350 0.000 0.000 0.200 145 E C 2.337 178.858 176.600 -0.131 0.000 1.012 145 E CA 1.710 58.032 56.400 -0.131 0.000 0.812 145 E CB 0.044 29.662 29.700 -0.138 0.000 0.743 145 E HN 0.281 nan 8.360 nan 0.000 0.453 146 M N 0.322 119.830 119.600 -0.154 0.000 2.086 146 M HA -0.125 4.355 4.480 0.000 0.000 0.261 146 M C 2.447 178.599 176.300 -0.247 0.000 1.067 146 M CA 1.610 56.776 55.300 -0.224 0.000 1.116 146 M CB -1.389 31.041 32.600 -0.283 0.000 1.348 146 M HN 0.267 nan 8.290 nan 0.000 0.407 147 A N -0.134 122.580 122.820 -0.176 0.000 1.849 147 A HA -0.234 4.086 4.320 0.000 0.000 0.217 147 A C 2.481 179.999 177.584 -0.110 0.000 1.202 147 A CA 2.906 54.853 52.037 -0.151 0.000 0.629 147 A CB -1.388 17.453 19.000 -0.265 0.000 0.834 147 A HN 0.516 nan 8.150 nan 0.000 0.447 148 S N -0.694 114.825 115.700 -0.303 0.000 2.372 148 S HA -0.238 4.232 4.470 0.000 0.000 0.227 148 S C 1.976 176.703 174.600 0.212 0.000 1.044 148 S CA 1.929 60.112 58.200 -0.029 0.000 1.050 148 S CB -0.638 62.560 63.200 -0.004 0.000 0.901 148 S HN 0.629 nan 8.310 nan 0.000 0.447 149 L N 0.611 121.921 121.223 0.145 0.000 2.013 149 L HA -0.068 4.272 4.340 0.000 0.000 0.212 149 L C 2.050 179.363 176.870 0.739 0.000 1.073 149 L CA 2.093 57.103 54.840 0.283 0.000 0.753 149 L CB -0.940 41.250 42.059 0.218 0.000 0.890 149 L HN 0.344 nan 8.230 nan 0.000 0.432 150 F N -0.019 120.144 119.950 0.355 0.000 2.202 150 F HA -0.097 4.430 4.527 -0.000 0.000 0.301 150 F C 1.314 177.227 175.800 0.188 0.000 1.082 150 F CA 0.724 58.939 58.000 0.359 0.000 1.313 150 F CB -0.677 38.478 39.000 0.258 0.000 1.024 150 F HN 0.200 nan 8.300 nan 0.000 0.495 151 E N -0.704 119.760 120.200 0.440 0.000 2.731 151 E HA 0.169 4.519 4.350 0.000 0.000 0.220 151 E C 0.728 177.555 176.600 0.379 0.000 1.087 151 E CA 0.034 56.626 56.400 0.321 0.000 1.020 151 E CB -0.235 29.677 29.700 0.353 0.000 1.339 151 E HN 0.317 nan 8.360 nan 0.000 0.444 152 H N -0.323 118.854 119.070 0.177 0.000 1.807 152 H HA -0.111 4.445 4.556 -0.000 0.000 0.116 152 H C 0.679 176.104 175.328 0.161 0.000 0.915 152 H CA 1.153 57.325 56.048 0.207 0.000 0.423 152 H CB 0.028 29.977 29.762 0.313 0.000 0.323 152 H HN 0.421 nan 8.280 nan 0.000 0.218 153 H N 1.885 121.121 119.070 0.277 0.000 2.379 153 H HA 0.297 4.853 4.556 0.000 0.000 0.308 153 H C 2.270 177.606 175.328 0.014 0.000 1.047 153 H CA 1.813 57.924 56.048 0.105 0.000 1.371 153 H CB -0.129 29.800 29.762 0.279 0.000 1.449 153 H HN 0.141 nan 8.280 nan 0.000 0.564 154 L N 0.088 120.603 121.223 -1.179 0.000 3.437 154 L HA -0.415 3.925 4.340 0.000 0.000 0.069 154 L C -0.204 176.149 176.870 -0.861 0.000 4.438 154 L CA 3.123 57.415 54.840 -0.914 0.000 0.479 154 L CB -1.550 40.316 42.059 -0.322 0.000 3.549 154 L HN 0.769 nan 8.230 nan 0.000 0.729 155 K N 0.000 120.159 120.400 -0.401 0.000 2.780 155 K HA 0.000 4.320 4.320 0.000 0.000 0.191 155 K CA 0.000 56.217 56.287 -0.116 0.000 0.838 155 K CB 0.000 32.450 32.500 -0.083 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543