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_I 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 0.000 176.311 176.300 0.018 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 2.420 121.134 118.700 0.023 0.000 2.621 2 N HA 0.247 4.986 4.740 -0.000 0.000 0.271 2 N C -1.460 174.076 175.510 0.043 0.000 1.181 2 N CA -0.463 52.606 53.050 0.033 0.000 0.805 2 N CB 0.831 39.336 38.487 0.031 0.000 1.351 2 N HN 0.702 nan 8.380 nan 0.000 0.539 3 E N 2.603 122.827 120.200 0.040 0.000 2.059 3 E HA 0.071 4.421 4.350 -0.000 0.000 0.262 3 E C -0.107 176.537 176.600 0.072 0.000 1.230 3 E CA 0.086 56.507 56.400 0.035 0.000 0.951 3 E CB 0.664 30.370 29.700 0.010 0.000 1.038 3 E HN 0.483 nan 8.360 nan 0.000 0.425 4 L N 3.858 125.144 121.223 0.106 0.000 2.356 4 L HA 0.236 4.576 4.340 -0.000 0.000 0.282 4 L C 0.462 177.359 176.870 0.046 0.000 1.132 4 L CA 0.055 55.055 54.840 0.267 0.000 0.923 4 L CB -0.128 42.127 42.059 0.325 0.000 1.278 4 L HN 0.481 nan 8.230 nan 0.000 0.436 5 E N 1.361 121.447 120.200 -0.189 0.000 2.221 5 E HA 0.564 4.914 4.350 -0.000 0.000 0.268 5 E C 0.121 176.328 176.600 -0.655 0.000 0.933 5 E CA -0.668 55.537 56.400 -0.326 0.000 0.809 5 E CB 2.041 31.586 29.700 -0.258 0.000 1.190 5 E HN 0.519 nan 8.360 nan 0.000 0.406 6 G N 0.949 109.489 108.800 -0.434 0.000 2.651 6 G HA2 0.182 4.142 3.960 -0.000 0.000 0.260 6 G HA3 0.182 4.142 3.960 -0.000 0.000 0.260 6 G C -1.277 173.360 174.900 -0.438 0.000 1.216 6 G CA -0.098 44.769 45.100 -0.388 0.000 0.913 6 G HN 0.398 nan 8.290 nan 0.000 0.535 7 Y N -0.987 119.263 120.300 -0.084 0.000 2.350 7 Y HA 0.356 4.906 4.550 -0.000 0.000 0.338 7 Y C 0.780 176.689 175.900 0.014 0.000 0.961 7 Y CA -0.593 57.501 58.100 -0.010 0.000 1.100 7 Y CB 2.353 40.844 38.460 0.052 0.000 1.179 7 Y HN 0.225 nan 8.280 nan 0.000 0.454 8 V N 2.157 122.192 119.914 0.203 0.000 3.235 8 V HA -0.107 4.013 4.120 -0.000 0.000 0.259 8 V C 1.303 177.574 176.094 0.294 0.000 1.133 8 V CA 1.990 64.400 62.300 0.183 0.000 1.128 8 V CB -0.122 31.788 31.823 0.146 0.000 0.757 8 V HN 1.022 nan 8.190 nan 0.000 0.469 9 T N 0.422 115.135 114.554 0.265 0.000 2.896 9 T HA -0.114 4.236 4.350 -0.000 0.000 0.263 9 T C 1.313 176.121 174.700 0.181 0.000 1.050 9 T CA 1.081 63.300 62.100 0.197 0.000 1.140 9 T CB -0.240 68.709 68.868 0.135 0.000 0.877 9 T HN 0.688 nan 8.240 nan 0.000 0.457 10 K N 2.034 122.553 120.400 0.199 0.000 3.277 10 K HA 0.603 4.923 4.320 -0.000 0.000 0.280 10 K C 1.343 178.180 176.600 0.394 0.000 1.182 10 K CA -0.165 56.256 56.287 0.222 0.000 1.219 10 K CB -0.049 32.551 32.500 0.165 0.000 1.373 10 K HN 0.182 nan 8.250 nan 0.000 0.392 11 A N 2.075 125.105 122.820 0.350 0.000 1.822 11 A HA -0.254 4.066 4.320 -0.000 0.000 0.214 11 A C 2.034 179.908 177.584 0.484 0.000 1.245 11 A CA 1.418 53.727 52.037 0.453 0.000 0.608 11 A CB -0.704 18.535 19.000 0.397 0.000 0.896 11 A HN 0.744 nan 8.150 nan 0.000 0.457 12 Q N 1.152 121.136 119.800 0.306 0.000 2.269 12 Q HA -0.380 3.960 4.340 -0.000 0.000 0.221 12 Q C 1.743 177.815 176.000 0.120 0.000 1.064 12 Q CA 3.576 59.496 55.803 0.196 0.000 0.971 12 Q CB -2.134 26.675 28.738 0.118 0.000 1.087 12 Q HN 0.826 nan 8.270 nan 0.000 0.444 13 S N -0.250 115.473 115.700 0.038 0.000 2.442 13 S HA 0.028 4.498 4.470 -0.000 0.000 0.236 13 S C 0.745 175.157 174.600 -0.313 0.000 1.007 13 S CA 0.461 58.551 58.200 -0.183 0.000 0.965 13 S CB -0.461 62.521 63.200 -0.363 0.000 0.773 13 S HN 0.316 nan 8.310 nan 0.000 0.504 14 F N 1.705 121.545 119.950 -0.184 0.000 2.370 14 F HA 0.627 5.154 4.527 -0.000 0.000 0.319 14 F C 0.788 176.395 175.800 -0.322 0.000 1.129 14 F CA -1.147 56.579 58.000 -0.456 0.000 1.109 14 F CB 0.593 39.133 39.000 -0.767 0.000 1.262 14 F HN -0.045 nan 8.300 nan 0.000 0.534 15 R N 1.108 121.631 120.500 0.038 0.000 2.439 15 R HA 0.592 4.932 4.340 -0.000 0.000 0.310 15 R C -1.989 174.192 176.300 -0.199 0.000 0.955 15 R CA -0.261 55.816 56.100 -0.038 0.000 0.853 15 R CB 0.579 30.870 30.300 -0.015 0.000 1.171 15 R HN 0.473 nan 8.270 nan 0.000 0.449 16 F N 1.845 121.889 119.950 0.156 0.000 2.631 16 F HA 0.843 5.370 4.527 -0.000 0.000 0.328 16 F C -0.129 175.604 175.800 -0.111 0.000 1.067 16 F CA -0.938 57.069 58.000 0.012 0.000 0.969 16 F CB 2.408 41.209 39.000 -0.333 0.000 1.332 16 F HN 0.582 nan 8.300 nan 0.000 0.490 17 A N 1.391 124.165 122.820 -0.076 0.000 2.455 17 A HA 0.824 5.144 4.320 -0.000 0.000 0.300 17 A C -1.653 175.811 177.584 -0.199 0.000 1.040 17 A CA -0.477 51.328 52.037 -0.386 0.000 0.697 17 A CB 0.963 19.290 19.000 -1.122 0.000 1.265 17 A HN 0.527 nan 8.150 nan 0.000 0.407 18 I N 1.421 121.887 120.570 -0.173 0.000 2.460 18 I HA 0.553 4.723 4.170 -0.000 0.000 0.298 18 I C -0.397 175.591 176.117 -0.214 0.000 0.989 18 I CA -0.533 60.684 61.300 -0.138 0.000 1.173 18 I CB 2.079 40.013 38.000 -0.109 0.000 1.338 18 I HN 0.333 nan 8.210 nan 0.000 0.456 19 V N 6.138 125.930 119.914 -0.203 0.000 2.483 19 V HA 0.683 4.803 4.120 -0.000 0.000 0.297 19 V C -0.437 175.518 176.094 -0.232 0.000 1.027 19 V CA -0.827 61.349 62.300 -0.206 0.000 0.855 19 V CB 1.630 33.370 31.823 -0.138 0.000 0.995 19 V HN 0.520 nan 8.190 nan 0.000 0.424 20 V N 1.503 121.222 119.914 -0.325 0.000 2.735 20 V HA 1.018 5.138 4.120 -0.000 0.000 0.310 20 V C 0.177 176.234 176.094 -0.062 0.000 1.061 20 V CA -0.900 61.221 62.300 -0.298 0.000 0.913 20 V CB 1.710 33.184 31.823 -0.581 0.000 1.005 20 V HN 1.088 nan 8.190 nan 0.000 0.428 21 A N 3.323 126.181 122.820 0.063 0.000 2.331 21 A HA 0.612 4.932 4.320 -0.000 0.000 0.283 21 A C 1.022 178.830 177.584 0.374 0.000 1.142 21 A CA -0.453 51.711 52.037 0.212 0.000 0.812 21 A CB 0.731 19.821 19.000 0.151 0.000 1.074 21 A HN 1.036 nan 8.150 nan 0.000 0.497 22 R N 1.702 122.457 120.500 0.425 0.000 2.148 22 R HA -0.030 4.310 4.340 -0.000 0.000 0.223 22 R C -0.016 176.438 176.300 0.256 0.000 1.088 22 R CA 0.299 56.606 56.100 0.345 0.000 0.985 22 R CB -0.152 30.227 30.300 0.131 0.000 0.880 22 R HN 0.672 nan 8.270 nan 0.000 0.451 23 F N 2.749 122.775 119.950 0.127 0.000 2.623 23 F HA -0.085 4.442 4.527 -0.000 0.000 0.383 23 F C 0.504 176.367 175.800 0.106 0.000 1.077 23 F CA 0.811 58.868 58.000 0.094 0.000 1.268 23 F CB 0.305 39.355 39.000 0.084 0.000 1.053 23 F HN 0.257 nan 8.300 nan 0.000 0.571 24 N N 2.801 121.592 118.700 0.150 0.000 2.747 24 N HA -0.276 4.464 4.740 -0.000 0.000 0.249 24 N C 1.433 177.071 175.510 0.213 0.000 1.107 24 N CA 1.197 54.381 53.050 0.223 0.000 0.707 24 N CB -1.234 37.475 38.487 0.369 0.000 1.054 24 N HN 0.915 nan 8.380 nan 0.000 0.555 25 E N -0.311 119.984 120.200 0.159 0.000 2.136 25 E HA -0.256 4.094 4.350 -0.000 0.000 0.202 25 E C 1.616 178.315 176.600 0.164 0.000 1.019 25 E CA 1.653 58.153 56.400 0.166 0.000 0.819 25 E CB -0.241 29.505 29.700 0.078 0.000 0.739 25 E HN 0.496 nan 8.360 nan 0.000 0.458 26 F N 0.170 120.145 119.950 0.041 0.000 2.184 26 F HA -0.275 4.252 4.527 -0.000 0.000 0.301 26 F C 1.806 177.635 175.800 0.049 0.000 1.076 26 F CA 1.671 59.692 58.000 0.035 0.000 1.295 26 F CB 0.050 39.060 39.000 0.018 0.000 1.026 26 F HN -0.042 nan 8.300 nan 0.000 0.494 27 V N -1.012 119.043 119.914 0.235 0.000 2.521 27 V HA -0.158 3.962 4.120 -0.000 0.000 0.239 27 V C 2.368 178.508 176.094 0.076 0.000 1.053 27 V CA 1.508 63.897 62.300 0.150 0.000 1.073 27 V CB -0.880 31.059 31.823 0.193 0.000 0.746 27 V HN 0.434 nan 8.190 nan 0.000 0.476 28 T N -0.197 114.426 114.554 0.115 0.000 2.665 28 T HA -0.353 3.997 4.350 -0.000 0.000 0.268 28 T C 1.924 176.672 174.700 0.079 0.000 1.035 28 T CA 2.022 64.178 62.100 0.093 0.000 1.151 28 T CB -0.401 68.561 68.868 0.157 0.000 0.862 28 T HN 0.249 nan 8.240 nan 0.000 0.438 29 R N 1.081 121.664 120.500 0.139 0.000 2.115 29 R HA -0.095 4.245 4.340 -0.000 0.000 0.239 29 R C 2.883 179.202 176.300 0.031 0.000 1.133 29 R CA 1.617 57.805 56.100 0.147 0.000 0.935 29 R CB -0.228 30.131 30.300 0.098 0.000 0.853 29 R HN 0.258 nan 8.270 nan 0.000 0.433 30 R N 0.104 120.586 120.500 -0.030 0.000 2.094 30 R HA -0.172 4.168 4.340 -0.000 0.000 0.239 30 R C 2.219 178.494 176.300 -0.042 0.000 1.137 30 R CA 1.351 57.419 56.100 -0.054 0.000 0.943 30 R CB -1.293 28.959 30.300 -0.079 0.000 0.850 30 R HN 0.228 nan 8.270 nan 0.000 0.433 31 L N 1.261 122.463 121.223 -0.035 0.000 1.997 31 L HA -0.228 4.112 4.340 -0.000 0.000 0.216 31 L C 2.543 179.365 176.870 -0.080 0.000 1.074 31 L CA 1.899 56.706 54.840 -0.055 0.000 0.763 31 L CB -0.726 41.304 42.059 -0.048 0.000 0.890 31 L HN 0.249 nan 8.230 nan 0.000 0.434 32 M N -0.761 118.790 119.600 -0.081 0.000 2.059 32 M HA -0.253 4.227 4.480 -0.000 0.000 0.259 32 M C 2.104 178.365 176.300 -0.064 0.000 1.072 32 M CA 2.022 57.258 55.300 -0.107 0.000 1.117 32 M CB -0.595 31.904 32.600 -0.169 0.000 1.320 32 M HN 0.367 nan 8.290 nan 0.000 0.408 33 E N -0.137 120.043 120.200 -0.033 0.000 2.147 33 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 33 E C 1.908 178.489 176.600 -0.031 0.000 1.005 33 E CA 1.362 57.754 56.400 -0.013 0.000 0.810 33 E CB -0.557 29.138 29.700 -0.009 0.000 0.736 33 E HN 0.778 nan 8.360 nan 0.000 0.460 34 G N 1.172 109.938 108.800 -0.057 0.000 2.433 34 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 34 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 34 G C 1.716 176.538 174.900 -0.130 0.000 1.186 34 G CA 1.007 46.059 45.100 -0.081 0.000 0.779 34 G HN 0.375 nan 8.290 nan 0.000 0.543 35 A N 0.380 123.100 122.820 -0.166 0.000 1.873 35 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 35 A C 2.405 179.836 177.584 -0.255 0.000 1.193 35 A CA 1.802 53.660 52.037 -0.299 0.000 0.629 35 A CB -0.639 18.227 19.000 -0.223 0.000 0.826 35 A HN 0.322 nan 8.150 nan 0.000 0.447 36 L N 0.536 121.761 121.223 0.004 0.000 1.956 36 L HA -0.251 4.088 4.340 -0.000 0.000 0.216 36 L C 2.360 179.306 176.870 0.127 0.000 1.073 36 L CA 2.593 57.541 54.840 0.179 0.000 0.762 36 L CB -0.897 41.222 42.059 0.100 0.000 0.889 36 L HN 0.618 nan 8.230 nan 0.000 0.433 37 D N -1.437 118.987 120.400 0.039 0.000 2.160 37 D HA -0.259 4.381 4.640 -0.000 0.000 0.189 37 D C 1.817 178.140 176.300 0.037 0.000 1.003 37 D CA 2.310 56.333 54.000 0.038 0.000 0.846 37 D CB 0.079 40.883 40.800 0.007 0.000 0.949 37 D HN 0.379 nan 8.370 nan 0.000 0.446 38 T N 0.145 114.658 114.554 -0.067 0.000 2.685 38 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 38 T C 1.771 176.468 174.700 -0.004 0.000 1.034 38 T CA 1.352 63.396 62.100 -0.095 0.000 1.149 38 T CB -0.531 68.132 68.868 -0.342 0.000 0.860 38 T HN 0.138 nan 8.240 nan 0.000 0.449 39 F N 1.774 121.718 119.950 -0.011 0.000 2.043 39 F HA -0.116 4.411 4.527 -0.000 0.000 0.297 39 F C 2.396 178.262 175.800 0.110 0.000 1.121 39 F CA 1.151 59.156 58.000 0.008 0.000 1.199 39 F CB -0.563 38.423 39.000 -0.024 0.000 0.968 39 F HN -0.013 nan 8.300 nan 0.000 0.478 40 K N 0.509 121.091 120.400 0.303 0.000 2.032 40 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 40 K C 2.014 178.710 176.600 0.160 0.000 1.048 40 K CA 1.382 57.787 56.287 0.197 0.000 0.927 40 K CB -0.858 31.725 32.500 0.139 0.000 0.712 40 K HN 0.221 nan 8.250 nan 0.000 0.441 41 K N -0.095 120.398 120.400 0.155 0.000 2.160 41 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 41 K C 0.702 177.312 176.600 0.016 0.000 1.047 41 K CA 1.316 57.659 56.287 0.094 0.000 0.930 41 K CB -0.096 32.493 32.500 0.148 0.000 0.720 41 K HN 0.075 nan 8.250 nan 0.000 0.450 42 Y N 1.226 121.557 120.300 0.052 0.000 2.882 42 Y HA 0.072 4.622 4.550 -0.000 0.000 0.361 42 Y C 0.622 176.589 175.900 0.111 0.000 1.058 42 Y CA 0.139 58.279 58.100 0.067 0.000 1.575 42 Y CB -0.363 38.125 38.460 0.047 0.000 1.383 42 Y HN 0.210 nan 8.280 nan 0.000 0.515 43 S N -2.747 113.029 115.700 0.125 0.000 2.967 43 S HA -0.262 4.208 4.470 -0.000 0.000 0.297 43 S C 0.343 175.044 174.600 0.169 0.000 1.312 43 S CA 0.674 58.943 58.200 0.116 0.000 1.163 43 S CB -2.292 60.952 63.200 0.073 0.000 1.377 43 S HN 0.268 nan 8.310 nan 0.000 0.724 44 V N 2.073 122.136 119.914 0.249 0.000 2.715 44 V HA 0.530 4.650 4.120 -0.000 0.000 0.299 44 V C 0.218 176.424 176.094 0.187 0.000 1.054 44 V CA 0.235 62.696 62.300 0.268 0.000 1.077 44 V CB 1.334 33.400 31.823 0.405 0.000 0.972 44 V HN 0.625 nan 8.190 nan 0.000 0.484 45 N N 4.456 123.243 118.700 0.145 0.000 2.616 45 N HA 0.366 5.106 4.740 -0.000 0.000 0.281 45 N C -0.759 174.791 175.510 0.067 0.000 1.145 45 N CA -0.286 52.822 53.050 0.096 0.000 0.919 45 N CB 1.777 40.310 38.487 0.076 0.000 1.509 45 N HN 0.819 nan 8.380 nan 0.000 0.537 46 E N 1.432 121.668 120.200 0.059 0.000 3.042 46 E HA 0.065 4.415 4.350 -0.000 0.000 0.144 46 E C -1.265 175.360 176.600 0.042 0.000 0.893 46 E CA -0.146 56.278 56.400 0.040 0.000 1.422 46 E CB 0.079 29.799 29.700 0.034 0.000 0.997 46 E HN 0.522 nan 8.360 nan 0.000 0.420 47 D N 1.849 122.276 120.400 0.044 0.000 2.720 47 D HA -0.200 4.440 4.640 -0.000 0.000 0.229 47 D C 0.284 176.604 176.300 0.034 0.000 1.198 47 D CA 0.908 54.933 54.000 0.041 0.000 0.639 47 D CB -0.743 40.081 40.800 0.041 0.000 1.003 47 D HN 0.498 nan 8.370 nan 0.000 0.411 48 I N -1.735 118.839 120.570 0.006 0.000 3.415 48 I HA -0.213 3.957 4.170 -0.000 0.000 0.361 48 I C -0.023 176.094 176.117 -0.001 0.000 1.155 48 I CA 0.593 61.878 61.300 -0.024 0.000 1.595 48 I CB -0.250 37.630 38.000 -0.200 0.000 1.239 48 I HN 0.042 nan 8.210 nan 0.000 0.463 49 D N 6.256 126.669 120.400 0.021 0.000 2.351 49 D HA 0.480 5.120 4.640 -0.000 0.000 0.251 49 D C 0.240 176.483 176.300 -0.095 0.000 1.137 49 D CA -0.236 53.763 54.000 -0.001 0.000 0.879 49 D CB 1.451 42.284 40.800 0.055 0.000 1.181 49 D HN 0.659 nan 8.370 nan 0.000 0.448 50 V N 0.073 119.936 119.914 -0.085 0.000 2.378 50 V HA 0.573 4.693 4.120 -0.000 0.000 0.288 50 V C -0.372 175.608 176.094 -0.191 0.000 1.016 50 V CA -0.902 61.287 62.300 -0.185 0.000 0.840 50 V CB 1.467 33.162 31.823 -0.214 0.000 0.994 50 V HN 0.239 nan 8.190 nan 0.000 0.431 51 V N 5.079 124.859 119.914 -0.223 0.000 2.370 51 V HA 0.422 4.542 4.120 -0.000 0.000 0.283 51 V C -0.534 175.470 176.094 -0.150 0.000 1.023 51 V CA -0.418 61.812 62.300 -0.116 0.000 0.857 51 V CB 1.222 32.999 31.823 -0.077 0.000 0.985 51 V HN 0.968 nan 8.190 nan 0.000 0.443 52 W N 4.550 125.853 121.300 0.005 0.000 2.338 52 W HA 0.625 5.285 4.660 -0.000 0.000 0.307 52 W C -0.038 176.493 176.519 0.021 0.000 1.167 52 W CA -0.556 56.797 57.345 0.013 0.000 1.208 52 W CB 1.713 31.183 29.460 0.016 0.000 1.228 52 W HN 0.547 nan 8.180 nan 0.000 0.499 53 V N 2.626 122.721 119.914 0.301 0.000 2.823 53 V HA 0.539 4.659 4.120 -0.000 0.000 0.312 53 V C -1.763 174.473 176.094 0.237 0.000 1.072 53 V CA -2.466 59.957 62.300 0.205 0.000 0.937 53 V CB 2.100 34.000 31.823 0.128 0.000 1.013 53 V HN 0.403 nan 8.190 nan 0.000 0.430 54 P HA 0.064 nan 4.420 nan 0.000 0.215 54 P C 0.681 178.122 177.300 0.234 0.000 1.157 54 P CA 1.846 65.059 63.100 0.188 0.000 0.868 54 P CB 0.251 32.033 31.700 0.137 0.000 0.788 55 G N -2.127 106.792 108.800 0.197 0.000 2.533 55 G HA2 0.478 4.438 3.960 -0.000 0.000 0.304 55 G HA3 0.478 4.438 3.960 -0.000 0.000 0.304 55 G C 0.880 175.855 174.900 0.126 0.000 1.263 55 G CA 0.060 45.268 45.100 0.180 0.000 0.964 55 G HN 0.113 nan 8.290 nan 0.000 0.479 56 A N 0.174 123.031 122.820 0.062 0.000 1.986 56 A HA -0.142 4.178 4.320 -0.000 0.000 0.220 56 A C 1.906 179.520 177.584 0.050 0.000 1.171 56 A CA 2.044 54.090 52.037 0.016 0.000 0.640 56 A CB -0.824 18.147 19.000 -0.049 0.000 0.811 56 A HN 0.833 nan 8.150 nan 0.000 0.451 57 Y N 0.709 120.994 120.300 -0.026 0.000 2.114 57 Y HA -0.284 4.266 4.550 -0.000 0.000 0.282 57 Y C 2.323 178.225 175.900 0.004 0.000 1.165 57 Y CA 2.396 60.489 58.100 -0.011 0.000 1.148 57 Y CB -0.165 38.294 38.460 -0.001 0.000 0.972 57 Y HN 0.384 nan 8.280 nan 0.000 0.504 58 E N 0.259 120.591 120.200 0.220 0.000 2.130 58 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 58 E C 2.245 178.878 176.600 0.054 0.000 0.998 58 E CA 1.368 57.854 56.400 0.144 0.000 0.806 58 E CB -0.647 29.133 29.700 0.133 0.000 0.738 58 E HN 0.520 nan 8.360 nan 0.000 0.459 59 L N 0.075 121.308 121.223 0.018 0.000 2.030 59 L HA -0.324 4.016 4.340 -0.000 0.000 0.222 59 L C 2.313 179.168 176.870 -0.025 0.000 1.082 59 L CA 1.695 56.522 54.840 -0.021 0.000 0.785 59 L CB -1.476 40.550 42.059 -0.056 0.000 0.895 59 L HN 0.326 nan 8.230 nan 0.000 0.439 60 G N 0.533 109.305 108.800 -0.046 0.000 2.777 60 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.217 60 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.217 60 G C 1.567 176.458 174.900 -0.014 0.000 1.295 60 G CA 2.376 47.449 45.100 -0.046 0.000 0.800 60 G HN 0.373 nan 8.290 nan 0.000 0.637 61 V N -1.210 118.704 119.914 0.001 0.000 2.332 61 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 61 V C 2.707 178.815 176.094 0.022 0.000 1.055 61 V CA 2.996 65.308 62.300 0.020 0.000 1.038 61 V CB -1.629 30.217 31.823 0.039 0.000 0.651 61 V HN 0.376 nan 8.190 nan 0.000 0.450 62 T N 1.198 115.765 114.554 0.022 0.000 2.635 62 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 62 T C 2.200 176.901 174.700 0.002 0.000 1.040 62 T CA 2.467 64.577 62.100 0.016 0.000 1.156 62 T CB -0.765 68.112 68.868 0.013 0.000 0.863 62 T HN 0.831 nan 8.240 nan 0.000 0.430 63 A N 1.326 124.140 122.820 -0.009 0.000 1.858 63 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 63 A C 2.276 179.866 177.584 0.011 0.000 1.190 63 A CA 2.299 54.327 52.037 -0.014 0.000 0.617 63 A CB -1.080 17.912 19.000 -0.015 0.000 0.827 63 A HN 0.531 nan 8.150 nan 0.000 0.443 64 Q N 0.008 119.818 119.800 0.016 0.000 2.084 64 Q HA -0.269 4.071 4.340 -0.000 0.000 0.215 64 Q C 1.972 177.995 176.000 0.038 0.000 1.020 64 Q CA 3.285 59.104 55.803 0.026 0.000 0.887 64 Q CB -0.709 28.042 28.738 0.021 0.000 0.975 64 Q HN 0.612 nan 8.270 nan 0.000 0.413 65 A N 0.341 123.184 122.820 0.038 0.000 1.829 65 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 65 A C 2.191 179.820 177.584 0.074 0.000 1.207 65 A CA 1.856 53.923 52.037 0.050 0.000 0.622 65 A CB -1.241 17.788 19.000 0.047 0.000 0.846 65 A HN 0.521 nan 8.150 nan 0.000 0.447 66 L N -0.594 120.676 121.223 0.078 0.000 2.103 66 L HA -0.280 4.060 4.340 -0.000 0.000 0.215 66 L C 2.755 179.746 176.870 0.202 0.000 1.080 66 L CA 1.480 56.409 54.840 0.148 0.000 0.764 66 L CB -1.226 40.822 42.059 -0.019 0.000 0.890 66 L HN 0.589 nan 8.230 nan 0.000 0.435 67 G N -0.091 108.777 108.800 0.113 0.000 2.433 67 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 67 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 67 G C 1.652 176.609 174.900 0.095 0.000 1.186 67 G CA 0.490 45.657 45.100 0.112 0.000 0.779 67 G HN 0.305 nan 8.290 nan 0.000 0.543 68 K N 0.962 121.405 120.400 0.071 0.000 2.360 68 K HA -0.061 4.259 4.320 -0.000 0.000 0.201 68 K C 2.740 179.363 176.600 0.039 0.000 1.046 68 K CA 1.108 57.425 56.287 0.050 0.000 0.945 68 K CB -0.056 32.468 32.500 0.041 0.000 0.750 68 K HN 0.458 nan 8.250 nan 0.000 0.464 69 S N -0.062 115.672 115.700 0.056 0.000 2.547 69 S HA -0.048 4.422 4.470 -0.000 0.000 0.235 69 S C 1.597 176.173 174.600 -0.039 0.000 0.980 69 S CA 0.779 58.992 58.200 0.021 0.000 0.941 69 S CB -0.436 62.797 63.200 0.055 0.000 0.763 69 S HN 0.445 nan 8.310 nan 0.000 0.532 70 G N 1.703 110.490 108.800 -0.022 0.000 2.200 70 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.268 70 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.268 70 G C 0.868 175.652 174.900 -0.193 0.000 0.986 70 G CA 1.051 46.108 45.100 -0.071 0.000 0.677 70 G HN 0.635 nan 8.290 nan 0.000 0.532 71 K N -1.313 118.905 120.400 -0.302 0.000 2.167 71 K HA 0.118 4.438 4.320 -0.000 0.000 0.203 71 K C 0.630 176.756 176.600 -0.791 0.000 1.052 71 K CA 0.919 56.842 56.287 -0.607 0.000 0.956 71 K CB 0.120 32.108 32.500 -0.853 0.000 0.735 71 K HN 0.554 nan 8.250 nan 0.000 0.451 72 Y N -0.837 119.350 120.300 -0.188 0.000 2.528 72 Y HA 0.210 4.760 4.550 -0.000 0.000 0.335 72 Y C 1.118 176.851 175.900 -0.279 0.000 1.093 72 Y CA -0.878 57.088 58.100 -0.222 0.000 1.134 72 Y CB 0.904 39.322 38.460 -0.069 0.000 1.253 72 Y HN -0.068 nan 8.280 nan 0.000 0.478 73 H N 0.210 119.319 119.070 0.064 0.000 2.547 73 H HA 0.594 5.150 4.556 -0.000 0.000 0.272 73 H C -0.165 175.222 175.328 0.099 0.000 0.971 73 H CA 0.620 56.712 56.048 0.072 0.000 1.245 73 H CB 0.606 30.403 29.762 0.058 0.000 1.440 73 H HN 0.604 nan 8.280 nan 0.000 0.540 74 A N 1.327 124.321 122.820 0.290 0.000 2.555 74 A HA 0.507 4.827 4.320 -0.000 0.000 0.297 74 A C -1.455 176.309 177.584 0.300 0.000 1.060 74 A CA -0.833 51.377 52.037 0.289 0.000 0.710 74 A CB 1.247 20.468 19.000 0.369 0.000 1.282 74 A HN 0.194 nan 8.150 nan 0.000 0.399 75 I N 0.346 120.995 120.570 0.131 0.000 2.465 75 I HA 0.795 4.965 4.170 -0.000 0.000 0.291 75 I C -0.733 175.392 176.117 0.015 0.000 1.014 75 I CA -1.135 60.183 61.300 0.031 0.000 1.093 75 I CB 0.846 38.812 38.000 -0.056 0.000 1.267 75 I HN 0.491 nan 8.210 nan 0.000 0.431 76 V N 6.184 126.097 119.914 -0.003 0.000 2.417 76 V HA 0.554 4.673 4.120 -0.000 0.000 0.291 76 V C -0.281 175.759 176.094 -0.089 0.000 1.024 76 V CA -0.142 62.135 62.300 -0.039 0.000 0.861 76 V CB 1.302 33.109 31.823 -0.027 0.000 0.985 76 V HN 0.996 nan 8.190 nan 0.000 0.436 77 C N 7.562 126.794 119.300 -0.114 0.000 2.303 77 C HA 0.766 5.226 4.460 -0.000 0.000 0.326 77 C C -0.376 174.488 174.990 -0.210 0.000 1.285 77 C CA -1.060 57.866 59.018 -0.153 0.000 1.675 77 C CB 0.174 27.829 27.740 -0.141 0.000 2.289 77 C HN 0.700 nan 8.230 nan 0.000 0.512 78 L N 2.869 123.973 121.223 -0.198 0.000 2.342 78 L HA 0.986 5.326 4.340 -0.000 0.000 0.271 78 L C 0.547 177.317 176.870 -0.166 0.000 1.008 78 L CA 0.489 55.210 54.840 -0.198 0.000 0.818 78 L CB 1.658 43.614 42.059 -0.172 0.000 1.296 78 L HN 1.073 nan 8.230 nan 0.000 0.427 79 G N 0.853 109.559 108.800 -0.157 0.000 2.451 79 G HA2 0.747 4.707 3.960 -0.000 0.000 0.292 79 G HA3 0.747 4.707 3.960 -0.000 0.000 0.292 79 G C -2.288 172.573 174.900 -0.065 0.000 1.427 79 G CA 0.008 45.058 45.100 -0.083 0.000 0.792 79 G HN 0.770 nan 8.290 nan 0.000 0.498 80 A N -0.780 122.048 122.820 0.012 0.000 2.456 80 A HA 0.763 5.083 4.320 -0.000 0.000 0.288 80 A C -1.263 176.361 177.584 0.067 0.000 1.042 80 A CA -0.243 51.821 52.037 0.045 0.000 0.738 80 A CB 1.818 20.875 19.000 0.096 0.000 1.266 80 A HN 2.147 nan 8.150 nan 0.000 0.407 81 V N 5.063 125.007 119.914 0.050 0.000 2.357 81 V HA 0.620 4.740 4.120 -0.000 0.000 0.281 81 V C -0.320 175.912 176.094 0.231 0.000 1.015 81 V CA -0.387 61.944 62.300 0.052 0.000 0.827 81 V CB 1.192 32.969 31.823 -0.076 0.000 1.018 81 V HN 1.440 nan 8.190 nan 0.000 0.432 82 V N 3.811 123.869 119.914 0.240 0.000 2.583 82 V HA 0.508 4.628 4.120 -0.000 0.000 0.287 82 V C 0.525 176.748 176.094 0.216 0.000 1.051 82 V CA -0.710 61.727 62.300 0.229 0.000 1.010 82 V CB 1.109 33.020 31.823 0.147 0.000 0.988 82 V HN 0.971 nan 8.190 nan 0.000 0.478 83 K N 3.865 124.230 120.400 -0.059 0.000 2.021 83 K HA 0.246 4.565 4.320 -0.000 0.000 0.238 83 K C 1.304 177.794 176.600 -0.184 0.000 1.149 83 K CA 0.633 56.588 56.287 -0.552 0.000 1.105 83 K CB -0.253 31.618 32.500 -1.047 0.000 1.246 83 K HN 1.023 nan 8.250 nan 0.000 0.307 84 G N 3.211 112.000 108.800 -0.018 0.000 2.454 84 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.214 84 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.214 84 G C 0.511 175.403 174.900 -0.013 0.000 1.217 84 G CA 0.948 46.055 45.100 0.012 0.000 0.799 84 G HN 0.632 nan 8.290 nan 0.000 0.538 85 D N -1.365 119.039 120.400 0.008 0.000 2.874 85 D HA 0.080 4.720 4.640 -0.000 0.000 0.165 85 D C 1.158 177.473 176.300 0.026 0.000 1.410 85 D CA 0.678 54.682 54.000 0.008 0.000 1.561 85 D CB -0.477 40.336 40.800 0.022 0.000 1.417 85 D HN 0.348 nan 8.370 nan 0.000 0.196 86 T N -0.100 114.497 114.554 0.072 0.000 2.698 86 T HA 0.080 4.430 4.350 -0.000 0.000 0.295 86 T C 1.463 176.255 174.700 0.154 0.000 1.007 86 T CA 0.339 62.500 62.100 0.102 0.000 0.980 86 T CB 0.979 69.921 68.868 0.124 0.000 1.036 86 T HN 0.149 nan 8.240 nan 0.000 0.526 87 S N -0.811 114.969 115.700 0.134 0.000 2.500 87 S HA -0.218 4.252 4.470 -0.000 0.000 0.239 87 S C 1.803 176.500 174.600 0.161 0.000 0.989 87 S CA 0.909 59.194 58.200 0.142 0.000 0.951 87 S CB -1.107 62.141 63.200 0.080 0.000 0.759 87 S HN 0.810 nan 8.310 nan 0.000 0.523 88 H N 0.572 119.702 119.070 0.100 0.000 2.357 88 H HA -0.218 4.338 4.556 -0.000 0.000 0.296 88 H C 1.732 177.118 175.328 0.096 0.000 1.108 88 H CA 2.228 58.323 56.048 0.078 0.000 1.273 88 H CB -0.765 29.035 29.762 0.064 0.000 1.367 88 H HN 0.701 nan 8.280 nan 0.000 0.498 89 Y N 2.164 122.553 120.300 0.149 0.000 1.993 89 Y HA -0.328 4.222 4.550 -0.000 0.000 0.267 89 Y C 2.366 178.296 175.900 0.050 0.000 1.155 89 Y CA 2.372 60.521 58.100 0.082 0.000 1.105 89 Y CB -0.700 37.795 38.460 0.059 0.000 0.960 89 Y HN 0.221 nan 8.280 nan 0.000 0.486 90 D N 0.508 120.954 120.400 0.076 0.000 2.137 90 D HA -0.339 4.301 4.640 -0.000 0.000 0.189 90 D C 2.332 178.575 176.300 -0.096 0.000 0.998 90 D CA 1.906 55.870 54.000 -0.059 0.000 0.839 90 D CB -1.000 39.838 40.800 0.064 0.000 0.962 90 D HN 0.536 nan 8.370 nan 0.000 0.446 91 A N 1.189 123.974 122.820 -0.057 0.000 1.882 91 A HA -0.272 4.048 4.320 -0.000 0.000 0.220 91 A C 2.692 180.258 177.584 -0.030 0.000 1.253 91 A CA 2.851 54.846 52.037 -0.071 0.000 0.664 91 A CB -1.184 17.704 19.000 -0.186 0.000 0.838 91 A HN 0.177 nan 8.150 nan 0.000 0.460 92 V N -0.514 119.387 119.914 -0.021 0.000 2.220 92 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 92 V C 2.563 178.620 176.094 -0.062 0.000 1.049 92 V CA 2.164 64.487 62.300 0.040 0.000 1.003 92 V CB -1.170 30.666 31.823 0.021 0.000 0.634 92 V HN 0.408 nan 8.190 nan 0.000 0.444 93 V N 0.959 120.765 119.914 -0.180 0.000 2.277 93 V HA -0.359 3.761 4.120 -0.000 0.000 0.253 93 V C 2.337 178.368 176.094 -0.105 0.000 1.067 93 V CA 2.524 64.703 62.300 -0.202 0.000 1.047 93 V CB -0.996 30.566 31.823 -0.435 0.000 0.649 93 V HN 0.610 nan 8.190 nan 0.000 0.447 94 N N 0.134 118.766 118.700 -0.112 0.000 2.039 94 N HA -0.126 4.614 4.740 -0.000 0.000 0.193 94 N C 2.099 177.549 175.510 -0.100 0.000 1.044 94 N CA 1.855 54.849 53.050 -0.092 0.000 0.847 94 N CB -0.656 37.785 38.487 -0.076 0.000 1.030 94 N HN 0.441 nan 8.380 nan 0.000 0.422 95 S N 1.420 117.042 115.700 -0.129 0.000 2.365 95 S HA -0.173 4.297 4.470 -0.000 0.000 0.225 95 S C 2.148 176.598 174.600 -0.250 0.000 1.039 95 S CA 1.415 59.452 58.200 -0.271 0.000 1.033 95 S CB -0.526 62.356 63.200 -0.529 0.000 0.887 95 S HN 0.536 nan 8.310 nan 0.000 0.447 96 A N 1.328 124.056 122.820 -0.153 0.000 1.842 96 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 96 A C 2.330 179.975 177.584 0.101 0.000 1.206 96 A CA 2.374 54.381 52.037 -0.049 0.000 0.630 96 A CB -1.565 17.433 19.000 -0.002 0.000 0.839 96 A HN 0.494 nan 8.150 nan 0.000 0.447 97 S N -0.751 115.073 115.700 0.207 0.000 2.369 97 S HA -0.243 4.227 4.470 -0.000 0.000 0.225 97 S C 2.373 176.966 174.600 -0.012 0.000 1.043 97 S CA 2.515 60.798 58.200 0.138 0.000 1.074 97 S CB -0.763 62.324 63.200 -0.188 0.000 0.962 97 S HN 0.772 nan 8.310 nan 0.000 0.433 98 S N 0.344 116.004 115.700 -0.067 0.000 2.365 98 S HA -0.093 4.377 4.470 -0.000 0.000 0.225 98 S C 2.018 176.584 174.600 -0.057 0.000 1.039 98 S CA 2.075 60.230 58.200 -0.076 0.000 1.033 98 S CB -1.459 61.687 63.200 -0.090 0.000 0.887 98 S HN 0.763 nan 8.310 nan 0.000 0.447 99 G N 0.972 109.727 108.800 -0.075 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 1.533 176.424 174.900 -0.015 0.000 1.218 99 G CA 1.326 46.384 45.100 -0.071 0.000 0.787 99 G HN 0.499 nan 8.290 nan 0.000 0.571 100 V N 0.670 120.605 119.914 0.034 0.000 2.380 100 V HA -0.182 3.938 4.120 -0.000 0.000 0.251 100 V C 2.710 178.835 176.094 0.050 0.000 1.063 100 V CA 1.757 64.100 62.300 0.072 0.000 1.055 100 V CB -0.568 31.377 31.823 0.203 0.000 0.657 100 V HN 0.331 nan 8.190 nan 0.000 0.455 101 L N 0.210 121.448 121.223 0.025 0.000 1.948 101 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 101 L C 2.641 179.513 176.870 0.003 0.000 1.074 101 L CA 2.409 57.246 54.840 -0.004 0.000 0.753 101 L CB -1.015 41.018 42.059 -0.043 0.000 0.888 101 L HN 0.299 nan 8.230 nan 0.000 0.432 102 S N 0.006 115.701 115.700 -0.007 0.000 2.381 102 S HA -0.339 4.131 4.470 -0.000 0.000 0.230 102 S C 2.047 176.654 174.600 0.012 0.000 1.052 102 S CA 1.574 59.773 58.200 -0.002 0.000 1.068 102 S CB -0.990 62.202 63.200 -0.014 0.000 0.918 102 S HN 0.701 nan 8.310 nan 0.000 0.448 103 A N 1.656 124.483 122.820 0.013 0.000 1.849 103 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 103 A C 2.439 180.045 177.584 0.037 0.000 1.202 103 A CA 2.133 54.184 52.037 0.022 0.000 0.629 103 A CB -1.746 17.265 19.000 0.018 0.000 0.834 103 A HN 0.555 nan 8.150 nan 0.000 0.447 104 G N -0.328 108.495 108.800 0.039 0.000 2.529 104 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.219 104 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.219 104 G C 1.432 176.375 174.900 0.071 0.000 1.177 104 G CA 1.301 46.433 45.100 0.054 0.000 0.773 104 G HN 0.340 nan 8.290 nan 0.000 0.573 105 L N 1.021 122.276 121.223 0.054 0.000 1.976 105 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 105 L C 2.695 179.598 176.870 0.057 0.000 1.071 105 L CA 1.713 56.587 54.840 0.056 0.000 0.746 105 L CB -1.526 40.553 42.059 0.034 0.000 0.890 105 L HN 0.216 nan 8.230 nan 0.000 0.432 106 N N 0.203 118.928 118.700 0.043 0.000 2.120 106 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 106 N C 1.986 177.526 175.510 0.050 0.000 1.024 106 N CA 1.669 54.743 53.050 0.039 0.000 0.852 106 N CB -0.403 38.101 38.487 0.029 0.000 1.003 106 N HN 0.434 nan 8.380 nan 0.000 0.424 107 S N -0.972 114.763 115.700 0.060 0.000 2.461 107 S HA 0.149 4.619 4.470 -0.000 0.000 0.228 107 S C 1.601 176.259 174.600 0.097 0.000 1.005 107 S CA 0.735 58.978 58.200 0.071 0.000 0.942 107 S CB -0.257 62.987 63.200 0.073 0.000 0.776 107 S HN 0.460 nan 8.310 nan 0.000 0.514 108 G N 0.389 109.259 108.800 0.117 0.000 2.155 108 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.257 108 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.257 108 G C -0.002 175.054 174.900 0.260 0.000 0.983 108 G CA 0.307 45.511 45.100 0.174 0.000 0.676 108 G HN 0.847 nan 8.290 nan 0.000 0.528 109 V N 0.469 120.493 119.914 0.183 0.000 2.495 109 V HA 0.495 4.615 4.120 -0.000 0.000 0.298 109 V C -1.996 174.145 176.094 0.079 0.000 1.031 109 V CA -2.093 60.304 62.300 0.162 0.000 0.871 109 V CB 2.116 34.016 31.823 0.128 0.000 0.988 109 V HN 0.031 nan 8.190 nan 0.000 0.432 110 P HA 0.125 nan 4.420 nan 0.000 0.262 110 P C -0.787 176.503 177.300 -0.016 0.000 1.199 110 P CA 0.083 63.123 63.100 -0.101 0.000 0.763 110 P CB 0.073 31.602 31.700 -0.284 0.000 0.790 111 C N 4.784 124.084 119.300 -0.000 0.000 2.293 111 C HA 0.304 4.764 4.460 -0.000 0.000 0.323 111 C C 0.296 175.296 174.990 0.016 0.000 1.240 111 C CA -0.715 58.311 59.018 0.013 0.000 1.497 111 C CB 0.494 28.249 27.740 0.024 0.000 2.171 111 C HN 0.320 nan 8.230 nan 0.000 0.465 112 V N 3.635 123.548 119.914 -0.001 0.000 2.488 112 V HA 0.098 4.218 4.120 -0.000 0.000 0.277 112 V C 0.089 176.198 176.094 0.024 0.000 1.046 112 V CA -0.049 62.251 62.300 0.001 0.000 0.986 112 V CB 0.490 32.283 31.823 -0.049 0.000 0.989 112 V HN 0.774 nan 8.190 nan 0.000 0.475 113 F N 4.799 124.707 119.950 -0.070 0.000 2.619 113 F HA 0.519 5.046 4.527 -0.000 0.000 0.350 113 F C 1.112 176.871 175.800 -0.069 0.000 1.259 113 F CA -0.501 57.459 58.000 -0.066 0.000 1.204 113 F CB 0.085 39.048 39.000 -0.062 0.000 1.556 113 F HN 0.524 nan 8.300 nan 0.000 0.650 114 G N 5.267 113.889 108.800 -0.297 0.000 4.198 114 G HA2 0.401 4.361 3.960 -0.000 0.000 0.282 114 G HA3 0.401 4.361 3.960 -0.000 0.000 0.282 114 G C -1.138 173.544 174.900 -0.364 0.000 1.262 114 G CA -0.184 44.770 45.100 -0.244 0.000 1.473 114 G HN 0.496 nan 8.290 nan 0.000 0.624 115 V N 1.359 120.894 119.914 -0.632 0.000 2.540 115 V HA 0.626 4.746 4.120 -0.000 0.000 0.302 115 V C -0.313 175.645 176.094 -0.225 0.000 1.035 115 V CA -1.114 60.882 62.300 -0.505 0.000 0.873 115 V CB 1.496 32.889 31.823 -0.716 0.000 0.992 115 V HN 0.230 nan 8.190 nan 0.000 0.428 116 L N 5.869 127.040 121.223 -0.085 0.000 2.397 116 L HA 0.491 4.831 4.340 -0.000 0.000 0.271 116 L C 0.768 177.678 176.870 0.067 0.000 1.148 116 L CA 0.227 55.080 54.840 0.021 0.000 0.825 116 L CB 1.512 43.593 42.059 0.037 0.000 1.117 116 L HN 0.924 nan 8.230 nan 0.000 0.456 117 T N -1.923 112.705 114.554 0.123 0.000 3.697 117 T HA 0.282 4.632 4.350 -0.000 0.000 0.260 117 T C -0.021 174.828 174.700 0.247 0.000 0.998 117 T CA -0.615 61.590 62.100 0.175 0.000 1.128 117 T CB -0.341 68.607 68.868 0.133 0.000 1.082 117 T HN 0.435 nan 8.240 nan 0.000 0.541 118 C N 1.339 120.751 119.300 0.187 0.000 2.470 118 C HA 0.404 4.864 4.460 -0.000 0.000 0.350 118 C C 1.731 176.793 174.990 0.121 0.000 1.341 118 C CA -0.419 58.681 59.018 0.137 0.000 2.440 118 C CB 0.872 28.664 27.740 0.088 0.000 2.295 118 C HN 0.634 nan 8.230 nan 0.000 0.645 119 D N 0.827 121.244 120.400 0.027 0.000 2.178 119 D HA -0.015 4.625 4.640 -0.000 0.000 0.217 119 D C 0.303 176.581 176.300 -0.036 0.000 0.992 119 D CA 1.230 55.185 54.000 -0.074 0.000 0.895 119 D CB -0.436 40.311 40.800 -0.088 0.000 1.031 119 D HN 0.770 nan 8.370 nan 0.000 0.453 120 N N -0.043 118.648 118.700 -0.014 0.000 2.515 120 N HA 0.088 4.828 4.740 -0.000 0.000 0.279 120 N C 0.714 176.237 175.510 0.022 0.000 1.164 120 N CA -0.419 52.629 53.050 -0.003 0.000 0.982 120 N CB 1.238 39.719 38.487 -0.010 0.000 1.170 120 N HN -0.180 nan 8.380 nan 0.000 0.474 121 M N 0.522 120.134 119.600 0.021 0.000 2.089 121 M HA -0.254 4.226 4.480 -0.000 0.000 0.257 121 M C 1.425 177.744 176.300 0.033 0.000 1.071 121 M CA 1.784 57.102 55.300 0.030 0.000 1.096 121 M CB -0.987 31.608 32.600 -0.008 0.000 1.330 121 M HN 0.852 nan 8.290 nan 0.000 0.403 122 D N -0.879 119.530 120.400 0.015 0.000 2.116 122 D HA -0.252 4.388 4.640 -0.000 0.000 0.193 122 D C 1.782 178.102 176.300 0.034 0.000 0.998 122 D CA 2.040 56.052 54.000 0.021 0.000 0.836 122 D CB -0.149 40.656 40.800 0.008 0.000 0.951 122 D HN 0.656 nan 8.370 nan 0.000 0.449 123 Q N 0.326 120.145 119.800 0.030 0.000 2.077 123 Q HA -0.182 4.158 4.340 -0.000 0.000 0.206 123 Q C 2.376 178.403 176.000 0.046 0.000 0.989 123 Q CA 1.745 57.568 55.803 0.034 0.000 0.853 123 Q CB -0.232 28.526 28.738 0.033 0.000 0.907 123 Q HN 0.332 nan 8.270 nan 0.000 0.418 124 A N 1.391 124.246 122.820 0.059 0.000 1.851 124 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 124 A C 2.040 179.669 177.584 0.074 0.000 1.195 124 A CA 1.566 53.646 52.037 0.072 0.000 0.622 124 A CB -0.767 18.288 19.000 0.093 0.000 0.831 124 A HN 0.317 nan 8.150 nan 0.000 0.444 125 I N 0.968 121.592 120.570 0.090 0.000 2.229 125 I HA -0.305 3.865 4.170 -0.000 0.000 0.250 125 I C 1.935 178.093 176.117 0.069 0.000 1.096 125 I CA 1.630 62.994 61.300 0.106 0.000 1.358 125 I CB -1.797 36.271 38.000 0.113 0.000 1.047 125 I HN 0.400 nan 8.210 nan 0.000 0.422 126 N N 0.675 119.405 118.700 0.050 0.000 2.270 126 N HA -0.123 4.617 4.740 -0.000 0.000 0.181 126 N C 1.800 177.324 175.510 0.025 0.000 1.016 126 N CA 0.759 53.830 53.050 0.034 0.000 0.870 126 N CB -0.054 38.450 38.487 0.027 0.000 0.979 126 N HN 0.350 nan 8.380 nan 0.000 0.431 127 R N 0.883 121.400 120.500 0.027 0.000 2.236 127 R HA 0.125 4.465 4.340 -0.000 0.000 0.208 127 R C 0.660 176.964 176.300 0.006 0.000 1.036 127 R CA 0.032 56.141 56.100 0.015 0.000 1.001 127 R CB -0.330 29.983 30.300 0.020 0.000 0.896 127 R HN 0.051 nan 8.270 nan 0.000 0.464 128 A N 0.416 123.247 122.820 0.018 0.000 3.258 128 A HA 0.479 4.799 4.320 -0.000 0.000 0.275 128 A C 0.733 178.317 177.584 0.000 0.000 1.452 128 A CA 0.267 52.309 52.037 0.007 0.000 1.120 128 A CB -0.544 18.472 19.000 0.026 0.000 1.107 128 A HN 0.339 nan 8.150 nan 0.000 0.651 129 G N -1.061 107.735 108.800 -0.006 0.000 2.130 129 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.216 129 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.216 129 G C 0.636 175.539 174.900 0.004 0.000 0.999 129 G CA 0.207 45.303 45.100 -0.008 0.000 0.686 129 G HN 1.373 nan 8.290 nan 0.000 0.515 130 G N -0.206 108.601 108.800 0.011 0.000 2.736 130 G HA2 0.611 4.571 3.960 -0.000 0.000 0.229 130 G HA3 0.611 4.571 3.960 -0.000 0.000 0.229 130 G C 1.012 175.918 174.900 0.009 0.000 1.380 130 G CA 0.161 45.271 45.100 0.016 0.000 1.040 130 G HN 0.786 nan 8.290 nan 0.000 0.568 131 K N -1.029 119.378 120.400 0.011 0.000 2.555 131 K HA 0.284 4.604 4.320 -0.000 0.000 0.193 131 K C 1.337 177.940 176.600 0.004 0.000 1.032 131 K CA 1.089 57.380 56.287 0.007 0.000 1.004 131 K CB 0.201 32.705 32.500 0.008 0.000 0.804 131 K HN 0.261 nan 8.250 nan 0.000 0.496 132 A N 1.170 123.993 122.820 0.006 0.000 2.387 132 A HA 0.471 4.791 4.320 -0.000 0.000 0.234 132 A C 0.912 178.494 177.584 -0.004 0.000 1.253 132 A CA 0.164 52.203 52.037 0.003 0.000 0.894 132 A CB -0.208 18.798 19.000 0.009 0.000 0.963 132 A HN 0.550 nan 8.150 nan 0.000 0.508 133 G N 0.066 108.862 108.800 -0.007 0.000 2.568 133 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.222 133 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.222 133 G C -0.510 174.378 174.900 -0.021 0.000 1.321 133 G CA -0.053 45.037 45.100 -0.017 0.000 0.893 133 G HN 0.961 nan 8.290 nan 0.000 0.569 134 N N 0.107 118.785 118.700 -0.037 0.000 2.581 134 N HA 0.264 5.004 4.740 -0.000 0.000 0.279 134 N C 0.841 176.311 175.510 -0.066 0.000 1.124 134 N CA -0.179 52.843 53.050 -0.046 0.000 0.833 134 N CB 1.596 40.050 38.487 -0.054 0.000 1.338 134 N HN 0.737 nan 8.380 nan 0.000 0.533 135 K N 2.135 122.502 120.400 -0.056 0.000 2.063 135 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 135 K C 1.633 178.168 176.600 -0.109 0.000 1.048 135 K CA 1.881 58.126 56.287 -0.071 0.000 0.928 135 K CB -0.230 32.239 32.500 -0.052 0.000 0.713 135 K HN 0.653 nan 8.250 nan 0.000 0.442 136 G N 0.669 109.403 108.800 -0.110 0.000 2.586 136 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.218 136 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.218 136 G C 1.548 176.327 174.900 -0.201 0.000 1.216 136 G CA 1.460 46.473 45.100 -0.144 0.000 0.786 136 G HN 0.469 nan 8.290 nan 0.000 0.583 137 A N 0.855 123.563 122.820 -0.187 0.000 1.873 137 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 137 A C 2.189 179.604 177.584 -0.282 0.000 1.193 137 A CA 2.275 54.166 52.037 -0.242 0.000 0.629 137 A CB -0.663 18.237 19.000 -0.167 0.000 0.826 137 A HN 0.519 nan 8.150 nan 0.000 0.447 138 E N -0.052 120.025 120.200 -0.206 0.000 2.070 138 E HA -0.176 4.174 4.350 -0.000 0.000 0.197 138 E C 2.346 178.807 176.600 -0.232 0.000 1.004 138 E CA 1.596 57.878 56.400 -0.197 0.000 0.805 138 E CB -0.254 29.369 29.700 -0.129 0.000 0.744 138 E HN 0.615 nan 8.360 nan 0.000 0.451 139 S N 0.781 116.352 115.700 -0.216 0.000 2.359 139 S HA -0.235 4.235 4.470 -0.000 0.000 0.224 139 S C 2.137 176.549 174.600 -0.313 0.000 1.035 139 S CA 1.056 59.128 58.200 -0.213 0.000 1.018 139 S CB -0.385 62.707 63.200 -0.179 0.000 0.876 139 S HN 0.434 nan 8.310 nan 0.000 0.448 140 A N 2.405 124.942 122.820 -0.471 0.000 1.851 140 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 140 A C 2.114 179.262 177.584 -0.727 0.000 1.195 140 A CA 1.466 52.993 52.037 -0.849 0.000 0.622 140 A CB -1.042 17.172 19.000 -1.311 0.000 0.831 140 A HN 0.411 nan 8.150 nan 0.000 0.444 141 L N 0.021 120.870 121.223 -0.623 0.000 2.021 141 L HA -0.202 4.138 4.340 -0.000 0.000 0.215 141 L C 2.445 179.082 176.870 -0.388 0.000 1.074 141 L CA 2.943 57.446 54.840 -0.562 0.000 0.760 141 L CB -1.736 40.025 42.059 -0.497 0.000 0.889 141 L HN 0.458 nan 8.230 nan 0.000 0.433 142 T N 0.375 114.745 114.554 -0.306 0.000 2.708 142 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 142 T C 1.954 176.533 174.700 -0.203 0.000 1.037 142 T CA 1.510 63.479 62.100 -0.218 0.000 1.146 142 T CB -0.325 68.441 68.868 -0.169 0.000 0.865 142 T HN 0.570 nan 8.240 nan 0.000 0.435 143 A N 1.375 124.062 122.820 -0.221 0.000 1.884 143 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 143 A C 2.241 179.763 177.584 -0.104 0.000 1.197 143 A CA 1.704 53.656 52.037 -0.142 0.000 0.637 143 A CB -0.978 17.922 19.000 -0.167 0.000 0.827 143 A HN 0.539 nan 8.150 nan 0.000 0.450 144 I N -0.908 119.511 120.570 -0.251 0.000 2.052 144 I HA -0.343 3.827 4.170 -0.000 0.000 0.235 144 I C 2.643 178.680 176.117 -0.133 0.000 1.046 144 I CA 2.159 63.381 61.300 -0.129 0.000 1.308 144 I CB -0.617 37.275 38.000 -0.179 0.000 1.031 144 I HN 0.582 nan 8.210 nan 0.000 0.395 145 E N 0.568 120.674 120.200 -0.156 0.000 2.086 145 E HA -0.287 4.063 4.350 -0.000 0.000 0.200 145 E C 2.340 178.857 176.600 -0.139 0.000 1.012 145 E CA 1.687 58.005 56.400 -0.138 0.000 0.812 145 E CB 0.050 29.663 29.700 -0.144 0.000 0.743 145 E HN 0.280 nan 8.360 nan 0.000 0.453 146 M N 0.324 119.826 119.600 -0.163 0.000 2.086 146 M HA -0.122 4.358 4.480 -0.000 0.000 0.261 146 M C 2.439 178.581 176.300 -0.264 0.000 1.067 146 M CA 1.597 56.754 55.300 -0.239 0.000 1.116 146 M CB -1.386 31.035 32.600 -0.298 0.000 1.348 146 M HN 0.263 nan 8.290 nan 0.000 0.407 147 A N -0.114 122.594 122.820 -0.185 0.000 1.849 147 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 147 A C 2.481 179.990 177.584 -0.125 0.000 1.202 147 A CA 2.915 54.858 52.037 -0.158 0.000 0.629 147 A CB -1.398 17.447 19.000 -0.258 0.000 0.834 147 A HN 0.514 nan 8.150 nan 0.000 0.447 148 S N -0.690 114.818 115.700 -0.320 0.000 2.372 148 S HA -0.239 4.231 4.470 -0.000 0.000 0.227 148 S C 1.978 176.699 174.600 0.202 0.000 1.044 148 S CA 1.936 60.102 58.200 -0.057 0.000 1.050 148 S CB -0.642 62.544 63.200 -0.022 0.000 0.901 148 S HN 0.636 nan 8.310 nan 0.000 0.447 149 L N 0.619 121.924 121.223 0.136 0.000 2.013 149 L HA -0.065 4.275 4.340 -0.000 0.000 0.212 149 L C 2.047 179.354 176.870 0.729 0.000 1.073 149 L CA 2.088 57.091 54.840 0.273 0.000 0.753 149 L CB -0.939 41.242 42.059 0.205 0.000 0.890 149 L HN 0.341 nan 8.230 nan 0.000 0.432 150 F N 0.007 120.166 119.950 0.348 0.000 2.202 150 F HA -0.105 4.422 4.527 -0.000 0.000 0.301 150 F C 1.298 177.212 175.800 0.190 0.000 1.082 150 F CA 0.739 58.955 58.000 0.359 0.000 1.313 150 F CB -0.693 38.461 39.000 0.256 0.000 1.024 150 F HN 0.205 nan 8.300 nan 0.000 0.495 151 E N -0.729 119.733 120.200 0.437 0.000 2.731 151 E HA 0.173 4.523 4.350 -0.000 0.000 0.220 151 E C 0.723 177.550 176.600 0.378 0.000 1.087 151 E CA 0.027 56.618 56.400 0.318 0.000 1.020 151 E CB -0.209 29.703 29.700 0.354 0.000 1.339 151 E HN 0.317 nan 8.360 nan 0.000 0.444 152 H N -0.218 118.959 119.070 0.178 0.000 1.807 152 H HA -0.109 4.447 4.556 -0.000 0.000 0.116 152 H C 0.674 176.098 175.328 0.161 0.000 0.915 152 H CA 1.145 57.317 56.048 0.208 0.000 0.423 152 H CB 0.038 29.986 29.762 0.311 0.000 0.323 152 H HN 0.424 nan 8.280 nan 0.000 0.218 153 H N 1.872 121.094 119.070 0.254 0.000 2.379 153 H HA 0.296 4.852 4.556 -0.000 0.000 0.308 153 H C 2.271 177.605 175.328 0.011 0.000 1.047 153 H CA 1.807 57.911 56.048 0.094 0.000 1.371 153 H CB -0.126 29.801 29.762 0.274 0.000 1.449 153 H HN 0.141 nan 8.280 nan 0.000 0.564 154 L N 0.103 120.624 121.223 -1.169 0.000 3.437 154 L HA -0.415 3.925 4.340 -0.000 0.000 0.069 154 L C -0.192 176.147 176.870 -0.886 0.000 4.438 154 L CA 3.122 57.408 54.840 -0.923 0.000 0.479 154 L CB -1.557 40.305 42.059 -0.328 0.000 3.549 154 L HN 0.768 nan 8.230 nan 0.000 0.729 155 K N 0.000 120.152 120.400 -0.413 0.000 2.780 155 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 155 K CA 0.000 56.216 56.287 -0.119 0.000 0.838 155 K CB 0.000 32.449 32.500 -0.085 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543