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_O 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 0.009 0.000 1.302 2 N N 2.450 121.163 118.700 0.022 0.000 2.621 2 N HA 0.239 4.979 4.740 -0.000 0.000 0.271 2 N C -1.451 174.084 175.510 0.041 0.000 1.181 2 N CA -0.473 52.596 53.050 0.031 0.000 0.805 2 N CB 0.777 39.282 38.487 0.029 0.000 1.351 2 N HN 0.704 nan 8.380 nan 0.000 0.539 3 E N 2.555 122.778 120.200 0.037 0.000 2.168 3 E HA 0.056 4.406 4.350 -0.000 0.000 0.254 3 E C -0.093 176.548 176.600 0.068 0.000 1.228 3 E CA 0.128 56.547 56.400 0.032 0.000 0.956 3 E CB 0.643 30.347 29.700 0.007 0.000 1.031 3 E HN 0.483 nan 8.360 nan 0.000 0.441 4 L N 3.876 125.160 121.223 0.101 0.000 2.356 4 L HA 0.224 4.564 4.340 -0.000 0.000 0.282 4 L C 0.477 177.375 176.870 0.047 0.000 1.132 4 L CA 0.091 55.086 54.840 0.258 0.000 0.923 4 L CB -0.147 42.096 42.059 0.306 0.000 1.278 4 L HN 0.485 nan 8.230 nan 0.000 0.436 5 E N 1.365 121.455 120.200 -0.184 0.000 2.221 5 E HA 0.559 4.909 4.350 -0.000 0.000 0.268 5 E C 0.125 176.341 176.600 -0.641 0.000 0.933 5 E CA -0.663 55.545 56.400 -0.319 0.000 0.809 5 E CB 2.054 31.600 29.700 -0.257 0.000 1.190 5 E HN 0.521 nan 8.360 nan 0.000 0.406 6 G N 0.979 109.526 108.800 -0.422 0.000 2.653 6 G HA2 0.178 4.138 3.960 -0.000 0.000 0.265 6 G HA3 0.178 4.138 3.960 -0.000 0.000 0.265 6 G C -1.271 173.375 174.900 -0.422 0.000 1.237 6 G CA -0.088 44.788 45.100 -0.373 0.000 0.946 6 G HN 0.404 nan 8.290 nan 0.000 0.522 7 Y N -1.054 119.196 120.300 -0.082 0.000 2.350 7 Y HA 0.353 4.903 4.550 -0.000 0.000 0.338 7 Y C 0.770 176.679 175.900 0.015 0.000 0.961 7 Y CA -0.596 57.498 58.100 -0.009 0.000 1.100 7 Y CB 2.356 40.845 38.460 0.049 0.000 1.179 7 Y HN 0.225 nan 8.280 nan 0.000 0.454 8 V N 2.171 122.209 119.914 0.208 0.000 3.235 8 V HA -0.109 4.011 4.120 -0.000 0.000 0.259 8 V C 1.298 177.570 176.094 0.296 0.000 1.133 8 V CA 2.037 64.450 62.300 0.189 0.000 1.128 8 V CB -0.133 31.784 31.823 0.158 0.000 0.757 8 V HN 1.021 nan 8.190 nan 0.000 0.469 9 T N 0.344 115.057 114.554 0.264 0.000 2.896 9 T HA -0.103 4.247 4.350 -0.000 0.000 0.263 9 T C 1.302 176.105 174.700 0.173 0.000 1.050 9 T CA 1.006 63.222 62.100 0.192 0.000 1.140 9 T CB -0.225 68.721 68.868 0.130 0.000 0.877 9 T HN 0.685 nan 8.240 nan 0.000 0.457 10 K N 2.027 122.540 120.400 0.189 0.000 3.226 10 K HA 0.612 4.932 4.320 -0.000 0.000 0.268 10 K C 1.331 178.161 176.600 0.384 0.000 1.217 10 K CA -0.185 56.229 56.287 0.211 0.000 1.242 10 K CB -0.030 32.560 32.500 0.150 0.000 1.389 10 K HN 0.176 nan 8.250 nan 0.000 0.406 11 A N 2.087 125.112 122.820 0.342 0.000 1.822 11 A HA -0.253 4.067 4.320 -0.000 0.000 0.214 11 A C 2.032 179.900 177.584 0.473 0.000 1.245 11 A CA 1.421 53.724 52.037 0.444 0.000 0.608 11 A CB -0.699 18.539 19.000 0.395 0.000 0.896 11 A HN 0.747 nan 8.150 nan 0.000 0.457 12 Q N 1.149 121.128 119.800 0.299 0.000 2.269 12 Q HA -0.381 3.959 4.340 -0.000 0.000 0.221 12 Q C 1.746 177.816 176.000 0.116 0.000 1.064 12 Q CA 3.580 59.497 55.803 0.190 0.000 0.971 12 Q CB -2.137 26.670 28.738 0.115 0.000 1.087 12 Q HN 0.830 nan 8.270 nan 0.000 0.444 13 S N -0.242 115.481 115.700 0.038 0.000 2.442 13 S HA 0.026 4.496 4.470 -0.000 0.000 0.236 13 S C 0.746 175.162 174.600 -0.307 0.000 1.007 13 S CA 0.460 58.552 58.200 -0.180 0.000 0.965 13 S CB -0.462 62.523 63.200 -0.358 0.000 0.773 13 S HN 0.316 nan 8.310 nan 0.000 0.504 14 F N 1.719 121.547 119.950 -0.205 0.000 2.370 14 F HA 0.621 5.148 4.527 -0.000 0.000 0.319 14 F C 0.796 176.383 175.800 -0.354 0.000 1.129 14 F CA -1.142 56.566 58.000 -0.487 0.000 1.109 14 F CB 0.594 39.111 39.000 -0.805 0.000 1.262 14 F HN -0.045 nan 8.300 nan 0.000 0.534 15 R N 1.169 121.688 120.500 0.033 0.000 2.439 15 R HA 0.590 4.930 4.340 -0.000 0.000 0.310 15 R C -1.984 174.205 176.300 -0.185 0.000 0.955 15 R CA -0.250 55.827 56.100 -0.040 0.000 0.853 15 R CB 0.540 30.829 30.300 -0.018 0.000 1.171 15 R HN 0.469 nan 8.270 nan 0.000 0.449 16 F N 1.859 121.906 119.950 0.161 0.000 2.631 16 F HA 0.836 5.363 4.527 -0.000 0.000 0.328 16 F C -0.143 175.593 175.800 -0.107 0.000 1.067 16 F CA -0.934 57.076 58.000 0.017 0.000 0.969 16 F CB 2.418 41.211 39.000 -0.345 0.000 1.332 16 F HN 0.582 nan 8.300 nan 0.000 0.490 17 A N 1.451 124.227 122.820 -0.073 0.000 2.455 17 A HA 0.826 5.146 4.320 -0.000 0.000 0.300 17 A C -1.632 175.833 177.584 -0.198 0.000 1.040 17 A CA -0.476 51.328 52.037 -0.388 0.000 0.697 17 A CB 0.954 19.275 19.000 -1.131 0.000 1.265 17 A HN 0.526 nan 8.150 nan 0.000 0.407 18 I N 1.360 121.828 120.570 -0.170 0.000 2.460 18 I HA 0.561 4.731 4.170 -0.000 0.000 0.298 18 I C -0.386 175.602 176.117 -0.215 0.000 0.989 18 I CA -0.545 60.673 61.300 -0.137 0.000 1.173 18 I CB 2.086 40.021 38.000 -0.108 0.000 1.338 18 I HN 0.331 nan 8.210 nan 0.000 0.456 19 V N 6.007 125.798 119.914 -0.205 0.000 2.483 19 V HA 0.666 4.786 4.120 -0.000 0.000 0.297 19 V C -0.468 175.484 176.094 -0.237 0.000 1.027 19 V CA -0.822 61.352 62.300 -0.209 0.000 0.855 19 V CB 1.636 33.375 31.823 -0.140 0.000 0.995 19 V HN 0.519 nan 8.190 nan 0.000 0.424 20 V N 1.531 121.245 119.914 -0.334 0.000 2.735 20 V HA 1.018 5.138 4.120 -0.000 0.000 0.310 20 V C 0.187 176.238 176.094 -0.071 0.000 1.061 20 V CA -0.888 61.226 62.300 -0.311 0.000 0.913 20 V CB 1.696 33.151 31.823 -0.614 0.000 1.005 20 V HN 1.079 nan 8.190 nan 0.000 0.428 21 A N 3.386 126.241 122.820 0.059 0.000 2.331 21 A HA 0.616 4.936 4.320 -0.000 0.000 0.283 21 A C 1.022 178.832 177.584 0.376 0.000 1.142 21 A CA -0.469 51.695 52.037 0.212 0.000 0.812 21 A CB 0.759 19.850 19.000 0.152 0.000 1.074 21 A HN 1.035 nan 8.150 nan 0.000 0.497 22 R N 1.667 122.425 120.500 0.430 0.000 2.148 22 R HA -0.029 4.311 4.340 -0.000 0.000 0.223 22 R C -0.007 176.446 176.300 0.254 0.000 1.088 22 R CA 0.293 56.602 56.100 0.348 0.000 0.985 22 R CB -0.156 30.223 30.300 0.131 0.000 0.880 22 R HN 0.672 nan 8.270 nan 0.000 0.451 23 F N 2.778 122.805 119.950 0.128 0.000 2.629 23 F HA -0.094 4.433 4.527 -0.000 0.000 0.377 23 F C 0.518 176.381 175.800 0.106 0.000 1.101 23 F CA 0.828 58.885 58.000 0.095 0.000 1.301 23 F CB 0.298 39.348 39.000 0.084 0.000 1.062 23 F HN 0.260 nan 8.300 nan 0.000 0.583 24 N N 2.782 121.567 118.700 0.143 0.000 2.747 24 N HA -0.279 4.461 4.740 -0.000 0.000 0.249 24 N C 1.433 177.070 175.510 0.211 0.000 1.107 24 N CA 1.210 54.393 53.050 0.222 0.000 0.707 24 N CB -1.205 37.506 38.487 0.374 0.000 1.054 24 N HN 0.912 nan 8.380 nan 0.000 0.555 25 E N -0.315 119.979 120.200 0.157 0.000 2.136 25 E HA -0.254 4.096 4.350 -0.000 0.000 0.202 25 E C 1.619 178.314 176.600 0.159 0.000 1.019 25 E CA 1.624 58.122 56.400 0.164 0.000 0.819 25 E CB -0.237 29.509 29.700 0.077 0.000 0.739 25 E HN 0.498 nan 8.360 nan 0.000 0.458 26 F N 0.184 120.158 119.950 0.040 0.000 2.176 26 F HA -0.285 4.242 4.527 -0.000 0.000 0.301 26 F C 1.789 177.618 175.800 0.048 0.000 1.071 26 F CA 1.708 59.728 58.000 0.033 0.000 1.289 26 F CB 0.044 39.054 39.000 0.017 0.000 1.028 26 F HN -0.041 nan 8.300 nan 0.000 0.494 27 V N -1.026 119.017 119.914 0.215 0.000 2.521 27 V HA -0.157 3.963 4.120 -0.000 0.000 0.239 27 V C 2.365 178.500 176.094 0.068 0.000 1.053 27 V CA 1.483 63.864 62.300 0.136 0.000 1.073 27 V CB -0.881 31.054 31.823 0.187 0.000 0.746 27 V HN 0.432 nan 8.190 nan 0.000 0.476 28 T N -0.162 114.459 114.554 0.111 0.000 2.653 28 T HA -0.359 3.991 4.350 -0.000 0.000 0.268 28 T C 1.920 176.665 174.700 0.076 0.000 1.035 28 T CA 2.059 64.213 62.100 0.090 0.000 1.154 28 T CB -0.404 68.558 68.868 0.155 0.000 0.862 28 T HN 0.250 nan 8.240 nan 0.000 0.441 29 R N 1.086 121.669 120.500 0.137 0.000 2.115 29 R HA -0.090 4.250 4.340 -0.000 0.000 0.239 29 R C 2.887 179.204 176.300 0.029 0.000 1.133 29 R CA 1.612 57.801 56.100 0.148 0.000 0.935 29 R CB -0.231 30.126 30.300 0.095 0.000 0.853 29 R HN 0.259 nan 8.270 nan 0.000 0.433 30 R N 0.102 120.583 120.500 -0.033 0.000 2.094 30 R HA -0.173 4.167 4.340 -0.000 0.000 0.239 30 R C 2.214 178.487 176.300 -0.045 0.000 1.137 30 R CA 1.348 57.413 56.100 -0.057 0.000 0.943 30 R CB -1.293 28.956 30.300 -0.084 0.000 0.850 30 R HN 0.228 nan 8.270 nan 0.000 0.433 31 L N 1.246 122.445 121.223 -0.039 0.000 1.997 31 L HA -0.222 4.118 4.340 -0.000 0.000 0.216 31 L C 2.536 179.355 176.870 -0.085 0.000 1.074 31 L CA 1.874 56.678 54.840 -0.060 0.000 0.763 31 L CB -0.742 41.285 42.059 -0.054 0.000 0.890 31 L HN 0.247 nan 8.230 nan 0.000 0.434 32 M N -0.747 118.801 119.600 -0.086 0.000 2.059 32 M HA -0.255 4.225 4.480 -0.000 0.000 0.259 32 M C 2.108 178.367 176.300 -0.068 0.000 1.072 32 M CA 2.015 57.248 55.300 -0.112 0.000 1.117 32 M CB -0.593 31.903 32.600 -0.173 0.000 1.320 32 M HN 0.362 nan 8.290 nan 0.000 0.408 33 E N -0.165 120.014 120.200 -0.035 0.000 2.147 33 E HA -0.207 4.143 4.350 -0.000 0.000 0.199 33 E C 1.899 178.479 176.600 -0.034 0.000 1.005 33 E CA 1.373 57.764 56.400 -0.015 0.000 0.810 33 E CB -0.555 29.139 29.700 -0.010 0.000 0.736 33 E HN 0.779 nan 8.360 nan 0.000 0.460 34 G N 1.148 109.912 108.800 -0.060 0.000 2.433 34 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 34 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 34 G C 1.712 176.530 174.900 -0.135 0.000 1.186 34 G CA 1.023 46.073 45.100 -0.084 0.000 0.779 34 G HN 0.376 nan 8.290 nan 0.000 0.543 35 A N 0.407 123.124 122.820 -0.172 0.000 1.873 35 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 35 A C 2.407 179.833 177.584 -0.264 0.000 1.193 35 A CA 1.824 53.676 52.037 -0.308 0.000 0.629 35 A CB -0.658 18.202 19.000 -0.234 0.000 0.826 35 A HN 0.322 nan 8.150 nan 0.000 0.447 36 L N 0.529 121.748 121.223 -0.005 0.000 1.963 36 L HA -0.255 4.085 4.340 -0.000 0.000 0.220 36 L C 2.366 179.309 176.870 0.123 0.000 1.076 36 L CA 2.597 57.539 54.840 0.170 0.000 0.772 36 L CB -0.893 41.224 42.059 0.096 0.000 0.892 36 L HN 0.618 nan 8.230 nan 0.000 0.435 37 D N -1.434 118.988 120.400 0.036 0.000 2.127 37 D HA -0.254 4.386 4.640 -0.000 0.000 0.190 37 D C 1.821 178.143 176.300 0.037 0.000 1.000 37 D CA 2.292 56.314 54.000 0.036 0.000 0.839 37 D CB 0.077 40.880 40.800 0.006 0.000 0.955 37 D HN 0.377 nan 8.370 nan 0.000 0.446 38 T N 0.154 114.668 114.554 -0.067 0.000 2.685 38 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 38 T C 1.781 176.479 174.700 -0.003 0.000 1.034 38 T CA 1.355 63.398 62.100 -0.095 0.000 1.149 38 T CB -0.533 68.131 68.868 -0.341 0.000 0.860 38 T HN 0.138 nan 8.240 nan 0.000 0.449 39 F N 1.756 121.699 119.950 -0.012 0.000 2.046 39 F HA -0.107 4.420 4.527 -0.000 0.000 0.297 39 F C 2.394 178.260 175.800 0.111 0.000 1.123 39 F CA 1.115 59.121 58.000 0.010 0.000 1.199 39 F CB -0.551 38.438 39.000 -0.019 0.000 0.972 39 F HN -0.016 nan 8.300 nan 0.000 0.474 40 K N 0.524 121.108 120.400 0.308 0.000 2.032 40 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 40 K C 2.015 178.713 176.600 0.163 0.000 1.048 40 K CA 1.369 57.776 56.287 0.199 0.000 0.927 40 K CB -0.855 31.729 32.500 0.140 0.000 0.712 40 K HN 0.221 nan 8.250 nan 0.000 0.441 41 K N -0.091 120.404 120.400 0.158 0.000 2.160 41 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 41 K C 0.671 177.288 176.600 0.029 0.000 1.047 41 K CA 1.311 57.658 56.287 0.101 0.000 0.930 41 K CB -0.091 32.501 32.500 0.153 0.000 0.720 41 K HN 0.072 nan 8.250 nan 0.000 0.450 42 Y N 1.245 121.579 120.300 0.056 0.000 2.882 42 Y HA 0.076 4.626 4.550 -0.000 0.000 0.361 42 Y C 0.608 176.577 175.900 0.114 0.000 1.058 42 Y CA 0.109 58.252 58.100 0.071 0.000 1.575 42 Y CB -0.358 38.134 38.460 0.054 0.000 1.383 42 Y HN 0.210 nan 8.280 nan 0.000 0.515 43 S N -2.714 113.063 115.700 0.129 0.000 3.077 43 S HA -0.262 4.208 4.470 -0.000 0.000 0.307 43 S C 0.339 175.041 174.600 0.169 0.000 1.291 43 S CA 0.676 58.946 58.200 0.117 0.000 1.069 43 S CB -2.288 60.956 63.200 0.073 0.000 1.218 43 S HN 0.271 nan 8.310 nan 0.000 0.699 44 V N 2.045 122.109 119.914 0.249 0.000 2.715 44 V HA 0.530 4.650 4.120 -0.000 0.000 0.299 44 V C 0.214 176.418 176.094 0.184 0.000 1.054 44 V CA 0.229 62.688 62.300 0.265 0.000 1.077 44 V CB 1.330 33.393 31.823 0.400 0.000 0.972 44 V HN 0.625 nan 8.190 nan 0.000 0.484 45 N N 4.508 123.293 118.700 0.141 0.000 2.599 45 N HA 0.366 5.106 4.740 -0.000 0.000 0.283 45 N C -0.745 174.803 175.510 0.064 0.000 1.160 45 N CA -0.283 52.823 53.050 0.093 0.000 0.869 45 N CB 1.779 40.311 38.487 0.075 0.000 1.448 45 N HN 0.820 nan 8.380 nan 0.000 0.535 46 E N 1.452 121.686 120.200 0.056 0.000 3.042 46 E HA 0.068 4.418 4.350 -0.000 0.000 0.144 46 E C -1.251 175.374 176.600 0.041 0.000 0.893 46 E CA -0.144 56.278 56.400 0.038 0.000 1.422 46 E CB 0.080 29.798 29.700 0.030 0.000 0.997 46 E HN 0.522 nan 8.360 nan 0.000 0.420 47 D N 1.827 122.253 120.400 0.044 0.000 2.720 47 D HA -0.199 4.441 4.640 -0.000 0.000 0.229 47 D C 0.282 176.604 176.300 0.036 0.000 1.198 47 D CA 0.911 54.936 54.000 0.042 0.000 0.639 47 D CB -0.750 40.075 40.800 0.042 0.000 1.003 47 D HN 0.498 nan 8.370 nan 0.000 0.411 48 I N -1.780 118.795 120.570 0.009 0.000 3.384 48 I HA -0.211 3.959 4.170 -0.000 0.000 0.361 48 I C 0.008 176.127 176.117 0.004 0.000 1.146 48 I CA 0.595 61.884 61.300 -0.018 0.000 1.572 48 I CB -0.222 37.668 38.000 -0.183 0.000 1.239 48 I HN 0.037 nan 8.210 nan 0.000 0.473 49 D N 6.197 126.612 120.400 0.024 0.000 2.351 49 D HA 0.479 5.119 4.640 -0.000 0.000 0.251 49 D C 0.234 176.478 176.300 -0.094 0.000 1.137 49 D CA -0.225 53.775 54.000 -0.000 0.000 0.879 49 D CB 1.439 42.269 40.800 0.050 0.000 1.181 49 D HN 0.659 nan 8.370 nan 0.000 0.448 50 V N 0.058 119.922 119.914 -0.083 0.000 2.378 50 V HA 0.584 4.704 4.120 -0.000 0.000 0.288 50 V C -0.384 175.596 176.094 -0.189 0.000 1.016 50 V CA -0.896 61.294 62.300 -0.183 0.000 0.840 50 V CB 1.478 33.175 31.823 -0.210 0.000 0.994 50 V HN 0.238 nan 8.190 nan 0.000 0.431 51 V N 5.015 124.793 119.914 -0.227 0.000 2.370 51 V HA 0.434 4.554 4.120 -0.000 0.000 0.283 51 V C -0.577 175.422 176.094 -0.158 0.000 1.023 51 V CA -0.426 61.804 62.300 -0.118 0.000 0.857 51 V CB 1.302 33.079 31.823 -0.077 0.000 0.985 51 V HN 0.971 nan 8.190 nan 0.000 0.443 52 W N 4.534 125.837 121.300 0.005 0.000 2.338 52 W HA 0.633 5.293 4.660 -0.000 0.000 0.307 52 W C -0.057 176.474 176.519 0.020 0.000 1.167 52 W CA -0.591 56.761 57.345 0.012 0.000 1.208 52 W CB 1.744 31.214 29.460 0.015 0.000 1.228 52 W HN 0.549 nan 8.180 nan 0.000 0.499 53 V N 2.669 122.765 119.914 0.304 0.000 2.823 53 V HA 0.544 4.664 4.120 -0.000 0.000 0.312 53 V C -1.748 174.489 176.094 0.237 0.000 1.072 53 V CA -2.486 59.938 62.300 0.206 0.000 0.937 53 V CB 2.072 33.972 31.823 0.128 0.000 1.013 53 V HN 0.391 nan 8.190 nan 0.000 0.430 54 P HA 0.060 nan 4.420 nan 0.000 0.214 54 P C 0.685 178.126 177.300 0.235 0.000 1.163 54 P CA 1.859 65.071 63.100 0.187 0.000 0.883 54 P CB 0.230 32.012 31.700 0.136 0.000 0.788 55 G N -2.191 106.729 108.800 0.200 0.000 2.533 55 G HA2 0.479 4.439 3.960 -0.000 0.000 0.304 55 G HA3 0.479 4.439 3.960 -0.000 0.000 0.304 55 G C 0.884 175.862 174.900 0.129 0.000 1.263 55 G CA 0.057 45.268 45.100 0.184 0.000 0.964 55 G HN 0.117 nan 8.290 nan 0.000 0.479 56 A N 0.110 122.969 122.820 0.064 0.000 1.986 56 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 56 A C 1.913 179.529 177.584 0.053 0.000 1.171 56 A CA 2.072 54.119 52.037 0.017 0.000 0.640 56 A CB -0.840 18.131 19.000 -0.050 0.000 0.811 56 A HN 0.832 nan 8.150 nan 0.000 0.451 57 Y N 0.694 120.979 120.300 -0.025 0.000 2.114 57 Y HA -0.285 4.265 4.550 -0.000 0.000 0.282 57 Y C 2.326 178.229 175.900 0.005 0.000 1.165 57 Y CA 2.405 60.499 58.100 -0.010 0.000 1.148 57 Y CB -0.173 38.288 38.460 0.001 0.000 0.972 57 Y HN 0.384 nan 8.280 nan 0.000 0.504 58 E N 0.246 120.581 120.200 0.225 0.000 2.171 58 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 58 E C 2.238 178.872 176.600 0.057 0.000 0.997 58 E CA 1.347 57.835 56.400 0.146 0.000 0.810 58 E CB -0.630 29.151 29.700 0.134 0.000 0.738 58 E HN 0.522 nan 8.360 nan 0.000 0.467 59 L N 0.048 121.283 121.223 0.019 0.000 2.030 59 L HA -0.315 4.024 4.340 -0.000 0.000 0.222 59 L C 2.320 179.176 176.870 -0.023 0.000 1.082 59 L CA 1.682 56.509 54.840 -0.020 0.000 0.785 59 L CB -1.454 40.572 42.059 -0.056 0.000 0.895 59 L HN 0.325 nan 8.230 nan 0.000 0.439 60 G N 0.547 109.320 108.800 -0.044 0.000 2.777 60 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.217 60 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.217 60 G C 1.570 176.463 174.900 -0.012 0.000 1.295 60 G CA 2.376 47.450 45.100 -0.044 0.000 0.800 60 G HN 0.372 nan 8.290 nan 0.000 0.637 61 V N -1.213 118.703 119.914 0.003 0.000 2.332 61 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 61 V C 2.706 178.814 176.094 0.023 0.000 1.055 61 V CA 2.999 65.312 62.300 0.021 0.000 1.038 61 V CB -1.622 30.225 31.823 0.040 0.000 0.651 61 V HN 0.375 nan 8.190 nan 0.000 0.450 62 T N 1.189 115.757 114.554 0.023 0.000 2.635 62 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 62 T C 2.204 176.906 174.700 0.003 0.000 1.040 62 T CA 2.441 64.552 62.100 0.018 0.000 1.156 62 T CB -0.763 68.113 68.868 0.014 0.000 0.863 62 T HN 0.830 nan 8.240 nan 0.000 0.430 63 A N 1.356 124.171 122.820 -0.008 0.000 1.858 63 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 63 A C 2.276 179.868 177.584 0.013 0.000 1.190 63 A CA 2.318 54.348 52.037 -0.013 0.000 0.617 63 A CB -1.095 17.897 19.000 -0.013 0.000 0.827 63 A HN 0.533 nan 8.150 nan 0.000 0.443 64 Q N -0.016 119.794 119.800 0.018 0.000 2.084 64 Q HA -0.271 4.069 4.340 -0.000 0.000 0.215 64 Q C 1.970 177.994 176.000 0.039 0.000 1.020 64 Q CA 3.305 59.124 55.803 0.028 0.000 0.887 64 Q CB -0.706 28.045 28.738 0.023 0.000 0.975 64 Q HN 0.615 nan 8.270 nan 0.000 0.413 65 A N 0.340 123.184 122.820 0.039 0.000 1.829 65 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 65 A C 2.191 179.820 177.584 0.076 0.000 1.207 65 A CA 1.837 53.905 52.037 0.051 0.000 0.622 65 A CB -1.230 17.799 19.000 0.048 0.000 0.846 65 A HN 0.520 nan 8.150 nan 0.000 0.447 66 L N -0.607 120.664 121.223 0.080 0.000 2.064 66 L HA -0.283 4.057 4.340 -0.000 0.000 0.216 66 L C 2.761 179.754 176.870 0.204 0.000 1.077 66 L CA 1.522 56.452 54.840 0.149 0.000 0.766 66 L CB -1.242 40.809 42.059 -0.013 0.000 0.890 66 L HN 0.589 nan 8.230 nan 0.000 0.435 67 G N -0.111 108.759 108.800 0.117 0.000 2.433 67 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 67 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 67 G C 1.649 176.606 174.900 0.095 0.000 1.186 67 G CA 0.499 45.668 45.100 0.114 0.000 0.779 67 G HN 0.306 nan 8.290 nan 0.000 0.543 68 K N 0.963 121.406 120.400 0.072 0.000 2.280 68 K HA -0.068 4.252 4.320 -0.000 0.000 0.202 68 K C 2.748 179.372 176.600 0.039 0.000 1.047 68 K CA 1.135 57.452 56.287 0.050 0.000 0.942 68 K CB -0.064 32.461 32.500 0.041 0.000 0.739 68 K HN 0.461 nan 8.250 nan 0.000 0.457 69 S N -0.090 115.643 115.700 0.056 0.000 2.547 69 S HA -0.048 4.422 4.470 -0.000 0.000 0.235 69 S C 1.601 176.176 174.600 -0.040 0.000 0.980 69 S CA 0.792 59.004 58.200 0.020 0.000 0.941 69 S CB -0.418 62.814 63.200 0.053 0.000 0.763 69 S HN 0.447 nan 8.310 nan 0.000 0.532 70 G N 1.674 110.460 108.800 -0.024 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 0.864 175.646 174.900 -0.197 0.000 0.986 70 G CA 1.031 46.087 45.100 -0.074 0.000 0.677 70 G HN 0.633 nan 8.290 nan 0.000 0.532 71 K N -1.299 118.918 120.400 -0.306 0.000 2.167 71 K HA 0.127 4.447 4.320 -0.000 0.000 0.203 71 K C 0.629 176.751 176.600 -0.796 0.000 1.052 71 K CA 0.909 56.832 56.287 -0.607 0.000 0.956 71 K CB 0.121 32.110 32.500 -0.852 0.000 0.735 71 K HN 0.550 nan 8.250 nan 0.000 0.451 72 Y N -0.827 119.363 120.300 -0.184 0.000 2.496 72 Y HA 0.209 4.759 4.550 -0.000 0.000 0.331 72 Y C 1.127 176.865 175.900 -0.270 0.000 1.140 72 Y CA -0.874 57.097 58.100 -0.215 0.000 1.166 72 Y CB 0.894 39.317 38.460 -0.061 0.000 1.249 72 Y HN -0.068 nan 8.280 nan 0.000 0.479 73 H N 0.232 119.346 119.070 0.074 0.000 2.520 73 H HA 0.584 5.140 4.556 -0.000 0.000 0.279 73 H C -0.148 175.246 175.328 0.110 0.000 0.990 73 H CA 0.644 56.740 56.048 0.080 0.000 1.288 73 H CB 0.580 30.383 29.762 0.068 0.000 1.446 73 H HN 0.603 nan 8.280 nan 0.000 0.538 74 A N 1.312 124.316 122.820 0.307 0.000 2.540 74 A HA 0.510 4.830 4.320 -0.000 0.000 0.297 74 A C -1.436 176.329 177.584 0.303 0.000 1.056 74 A CA -0.832 51.383 52.037 0.298 0.000 0.700 74 A CB 1.261 20.488 19.000 0.379 0.000 1.280 74 A HN 0.194 nan 8.150 nan 0.000 0.398 75 I N 0.335 120.985 120.570 0.133 0.000 2.465 75 I HA 0.794 4.964 4.170 -0.000 0.000 0.291 75 I C -0.725 175.401 176.117 0.015 0.000 1.014 75 I CA -1.146 60.174 61.300 0.033 0.000 1.093 75 I CB 0.851 38.820 38.000 -0.052 0.000 1.267 75 I HN 0.484 nan 8.210 nan 0.000 0.431 76 V N 6.131 126.042 119.914 -0.005 0.000 2.417 76 V HA 0.545 4.665 4.120 -0.000 0.000 0.291 76 V C -0.295 175.744 176.094 -0.091 0.000 1.024 76 V CA -0.145 62.130 62.300 -0.042 0.000 0.861 76 V CB 1.297 33.100 31.823 -0.034 0.000 0.985 76 V HN 0.994 nan 8.190 nan 0.000 0.436 77 C N 7.614 126.845 119.300 -0.114 0.000 2.303 77 C HA 0.759 5.219 4.460 -0.000 0.000 0.326 77 C C -0.363 174.499 174.990 -0.213 0.000 1.285 77 C CA -1.052 57.874 59.018 -0.154 0.000 1.675 77 C CB 0.135 27.791 27.740 -0.140 0.000 2.289 77 C HN 0.697 nan 8.230 nan 0.000 0.512 78 L N 2.925 124.027 121.223 -0.203 0.000 2.342 78 L HA 0.986 5.326 4.340 -0.000 0.000 0.271 78 L C 0.549 177.316 176.870 -0.171 0.000 1.008 78 L CA 0.500 55.219 54.840 -0.203 0.000 0.818 78 L CB 1.657 43.609 42.059 -0.178 0.000 1.296 78 L HN 1.064 nan 8.230 nan 0.000 0.427 79 G N 0.878 109.581 108.800 -0.161 0.000 2.451 79 G HA2 0.745 4.705 3.960 -0.000 0.000 0.292 79 G HA3 0.745 4.705 3.960 -0.000 0.000 0.292 79 G C -2.289 172.569 174.900 -0.069 0.000 1.427 79 G CA 0.012 45.060 45.100 -0.087 0.000 0.792 79 G HN 0.773 nan 8.290 nan 0.000 0.498 80 A N -0.798 122.027 122.820 0.009 0.000 2.456 80 A HA 0.758 5.078 4.320 -0.000 0.000 0.288 80 A C -1.254 176.369 177.584 0.066 0.000 1.042 80 A CA -0.210 51.853 52.037 0.043 0.000 0.738 80 A CB 1.804 20.861 19.000 0.095 0.000 1.266 80 A HN 2.150 nan 8.150 nan 0.000 0.407 81 V N 5.109 125.051 119.914 0.048 0.000 2.325 81 V HA 0.615 4.735 4.120 -0.000 0.000 0.280 81 V C -0.281 175.953 176.094 0.233 0.000 1.016 81 V CA -0.379 61.951 62.300 0.050 0.000 0.818 81 V CB 1.132 32.909 31.823 -0.077 0.000 1.019 81 V HN 1.427 nan 8.190 nan 0.000 0.434 82 V N 3.789 123.846 119.914 0.237 0.000 2.583 82 V HA 0.500 4.620 4.120 -0.000 0.000 0.287 82 V C 0.548 176.768 176.094 0.210 0.000 1.051 82 V CA -0.717 61.718 62.300 0.226 0.000 1.010 82 V CB 1.082 32.992 31.823 0.146 0.000 0.988 82 V HN 0.967 nan 8.190 nan 0.000 0.478 83 K N 3.768 124.126 120.400 -0.070 0.000 2.021 83 K HA 0.245 4.565 4.320 -0.000 0.000 0.238 83 K C 1.294 177.779 176.600 -0.191 0.000 1.149 83 K CA 0.627 56.573 56.287 -0.568 0.000 1.105 83 K CB -0.262 31.620 32.500 -1.031 0.000 1.246 83 K HN 1.022 nan 8.250 nan 0.000 0.307 84 G N 3.207 111.991 108.800 -0.027 0.000 2.454 84 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.214 84 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.214 84 G C 0.512 175.402 174.900 -0.016 0.000 1.217 84 G CA 0.937 46.042 45.100 0.008 0.000 0.799 84 G HN 0.628 nan 8.290 nan 0.000 0.538 85 D N -1.346 119.057 120.400 0.005 0.000 2.874 85 D HA 0.082 4.722 4.640 -0.000 0.000 0.165 85 D C 1.146 177.460 176.300 0.023 0.000 1.410 85 D CA 0.674 54.678 54.000 0.006 0.000 1.561 85 D CB -0.473 40.339 40.800 0.020 0.000 1.417 85 D HN 0.350 nan 8.370 nan 0.000 0.196 86 T N -0.069 114.527 114.554 0.070 0.000 2.667 86 T HA 0.074 4.424 4.350 -0.000 0.000 0.305 86 T C 1.465 176.255 174.700 0.150 0.000 1.022 86 T CA 0.335 62.495 62.100 0.101 0.000 0.995 86 T CB 0.952 69.895 68.868 0.124 0.000 1.026 86 T HN 0.152 nan 8.240 nan 0.000 0.527 87 S N -0.781 114.998 115.700 0.131 0.000 2.500 87 S HA -0.223 4.247 4.470 -0.000 0.000 0.239 87 S C 1.803 176.502 174.600 0.165 0.000 0.989 87 S CA 0.933 59.218 58.200 0.142 0.000 0.951 87 S CB -1.107 62.142 63.200 0.081 0.000 0.759 87 S HN 0.812 nan 8.310 nan 0.000 0.523 88 H N 0.580 119.711 119.070 0.101 0.000 2.362 88 H HA -0.221 4.335 4.556 -0.000 0.000 0.294 88 H C 1.730 177.119 175.328 0.102 0.000 1.113 88 H CA 2.228 58.324 56.048 0.080 0.000 1.253 88 H CB -0.762 29.039 29.762 0.064 0.000 1.363 88 H HN 0.707 nan 8.280 nan 0.000 0.494 89 Y N 2.127 122.517 120.300 0.151 0.000 2.014 89 Y HA -0.319 4.231 4.550 -0.000 0.000 0.272 89 Y C 2.358 178.290 175.900 0.053 0.000 1.164 89 Y CA 2.353 60.503 58.100 0.083 0.000 1.114 89 Y CB -0.659 37.836 38.460 0.059 0.000 0.961 89 Y HN 0.220 nan 8.280 nan 0.000 0.489 90 D N 0.517 120.978 120.400 0.102 0.000 2.137 90 D HA -0.331 4.309 4.640 -0.000 0.000 0.189 90 D C 2.338 178.587 176.300 -0.086 0.000 0.998 90 D CA 1.871 55.844 54.000 -0.044 0.000 0.839 90 D CB -0.989 39.852 40.800 0.070 0.000 0.962 90 D HN 0.531 nan 8.370 nan 0.000 0.446 91 A N 1.220 124.012 122.820 -0.048 0.000 1.882 91 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 91 A C 2.687 180.257 177.584 -0.023 0.000 1.253 91 A CA 2.872 54.871 52.037 -0.063 0.000 0.664 91 A CB -1.195 17.702 19.000 -0.172 0.000 0.838 91 A HN 0.175 nan 8.150 nan 0.000 0.460 92 V N -0.520 119.388 119.914 -0.011 0.000 2.219 92 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 92 V C 2.558 178.617 176.094 -0.058 0.000 1.053 92 V CA 2.186 64.513 62.300 0.046 0.000 1.009 92 V CB -1.196 30.644 31.823 0.029 0.000 0.636 92 V HN 0.411 nan 8.190 nan 0.000 0.445 93 V N 0.936 120.744 119.914 -0.176 0.000 2.277 93 V HA -0.364 3.756 4.120 -0.000 0.000 0.253 93 V C 2.340 178.373 176.094 -0.102 0.000 1.067 93 V CA 2.540 64.719 62.300 -0.201 0.000 1.047 93 V CB -1.007 30.547 31.823 -0.448 0.000 0.649 93 V HN 0.609 nan 8.190 nan 0.000 0.447 94 N N 0.163 118.797 118.700 -0.110 0.000 2.039 94 N HA -0.131 4.609 4.740 -0.000 0.000 0.193 94 N C 2.096 177.548 175.510 -0.098 0.000 1.044 94 N CA 1.884 54.880 53.050 -0.090 0.000 0.847 94 N CB -0.681 37.762 38.487 -0.074 0.000 1.030 94 N HN 0.445 nan 8.380 nan 0.000 0.422 95 S N 1.392 117.015 115.700 -0.128 0.000 2.372 95 S HA -0.178 4.292 4.470 -0.000 0.000 0.227 95 S C 2.140 176.591 174.600 -0.248 0.000 1.044 95 S CA 1.424 59.461 58.200 -0.271 0.000 1.050 95 S CB -0.521 62.362 63.200 -0.528 0.000 0.901 95 S HN 0.540 nan 8.310 nan 0.000 0.447 96 A N 1.289 124.020 122.820 -0.148 0.000 1.842 96 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 96 A C 2.328 179.978 177.584 0.110 0.000 1.206 96 A CA 2.332 54.343 52.037 -0.043 0.000 0.630 96 A CB -1.549 17.451 19.000 0.001 0.000 0.839 96 A HN 0.491 nan 8.150 nan 0.000 0.447 97 S N -0.728 115.104 115.700 0.220 0.000 2.377 97 S HA -0.243 4.227 4.470 -0.000 0.000 0.224 97 S C 2.377 176.973 174.600 -0.006 0.000 1.042 97 S CA 2.513 60.803 58.200 0.151 0.000 1.086 97 S CB -0.770 62.321 63.200 -0.182 0.000 0.995 97 S HN 0.773 nan 8.310 nan 0.000 0.428 98 S N 0.365 116.027 115.700 -0.065 0.000 2.372 98 S HA -0.105 4.365 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 2.119 60.274 58.200 -0.075 0.000 1.050 98 S CB -1.473 61.673 63.200 -0.089 0.000 0.901 98 S HN 0.763 nan 8.310 nan 0.000 0.447 99 G N 0.925 109.680 108.800 -0.074 0.000 2.514 99 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 99 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 99 G C 1.537 176.429 174.900 -0.013 0.000 1.198 99 G CA 1.317 46.375 45.100 -0.069 0.000 0.780 99 G HN 0.503 nan 8.290 nan 0.000 0.565 100 V N 0.660 120.596 119.914 0.036 0.000 2.380 100 V HA -0.180 3.940 4.120 -0.000 0.000 0.251 100 V C 2.711 178.836 176.094 0.052 0.000 1.063 100 V CA 1.751 64.096 62.300 0.075 0.000 1.055 100 V CB -0.557 31.392 31.823 0.211 0.000 0.657 100 V HN 0.331 nan 8.190 nan 0.000 0.455 101 L N 0.206 121.444 121.223 0.025 0.000 1.948 101 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 101 L C 2.641 179.513 176.870 0.004 0.000 1.074 101 L CA 2.404 57.241 54.840 -0.004 0.000 0.753 101 L CB -1.005 41.028 42.059 -0.044 0.000 0.888 101 L HN 0.301 nan 8.230 nan 0.000 0.432 102 S N 0.020 115.716 115.700 -0.007 0.000 2.381 102 S HA -0.340 4.130 4.470 -0.000 0.000 0.230 102 S C 2.048 176.656 174.600 0.013 0.000 1.052 102 S CA 1.584 59.783 58.200 -0.002 0.000 1.068 102 S CB -1.001 62.191 63.200 -0.013 0.000 0.918 102 S HN 0.701 nan 8.310 nan 0.000 0.448 103 A N 1.675 124.503 122.820 0.013 0.000 1.849 103 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 103 A C 2.441 180.048 177.584 0.038 0.000 1.202 103 A CA 2.140 54.191 52.037 0.024 0.000 0.629 103 A CB -1.754 17.258 19.000 0.020 0.000 0.834 103 A HN 0.555 nan 8.150 nan 0.000 0.447 104 G N -0.314 108.510 108.800 0.040 0.000 2.529 104 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 104 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 104 G C 1.431 176.373 174.900 0.071 0.000 1.177 104 G CA 1.320 46.453 45.100 0.054 0.000 0.773 104 G HN 0.340 nan 8.290 nan 0.000 0.573 105 L N 1.013 122.268 121.223 0.054 0.000 1.976 105 L HA -0.071 4.269 4.340 -0.000 0.000 0.209 105 L C 2.698 179.602 176.870 0.057 0.000 1.071 105 L CA 1.731 56.605 54.840 0.056 0.000 0.746 105 L CB -1.552 40.527 42.059 0.034 0.000 0.890 105 L HN 0.213 nan 8.230 nan 0.000 0.432 106 N N 0.220 118.945 118.700 0.043 0.000 2.104 106 N HA -0.155 4.585 4.740 -0.000 0.000 0.190 106 N C 1.987 177.527 175.510 0.050 0.000 1.024 106 N CA 1.673 54.746 53.050 0.040 0.000 0.853 106 N CB -0.399 38.106 38.487 0.029 0.000 1.008 106 N HN 0.440 nan 8.380 nan 0.000 0.424 107 S N -0.979 114.757 115.700 0.060 0.000 2.461 107 S HA 0.141 4.611 4.470 -0.000 0.000 0.228 107 S C 1.607 176.265 174.600 0.097 0.000 1.005 107 S CA 0.762 59.005 58.200 0.071 0.000 0.942 107 S CB -0.269 62.975 63.200 0.074 0.000 0.776 107 S HN 0.460 nan 8.310 nan 0.000 0.514 108 G N 0.378 109.248 108.800 0.116 0.000 2.155 108 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.257 108 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.257 108 G C 0.001 175.053 174.900 0.254 0.000 0.983 108 G CA 0.306 45.509 45.100 0.172 0.000 0.676 108 G HN 0.855 nan 8.290 nan 0.000 0.528 109 V N 0.460 120.481 119.914 0.179 0.000 2.495 109 V HA 0.492 4.612 4.120 -0.000 0.000 0.298 109 V C -1.982 174.157 176.094 0.075 0.000 1.031 109 V CA -2.098 60.296 62.300 0.156 0.000 0.871 109 V CB 2.102 34.001 31.823 0.126 0.000 0.988 109 V HN 0.030 nan 8.190 nan 0.000 0.432 110 P HA 0.120 nan 4.420 nan 0.000 0.262 110 P C -0.783 176.508 177.300 -0.015 0.000 1.199 110 P CA 0.100 63.140 63.100 -0.101 0.000 0.763 110 P CB 0.085 31.616 31.700 -0.282 0.000 0.790 111 C N 4.770 124.071 119.300 0.001 0.000 2.293 111 C HA 0.304 4.764 4.460 -0.000 0.000 0.323 111 C C 0.275 175.275 174.990 0.018 0.000 1.240 111 C CA -0.702 58.325 59.018 0.015 0.000 1.497 111 C CB 0.520 28.276 27.740 0.026 0.000 2.171 111 C HN 0.320 nan 8.230 nan 0.000 0.465 112 V N 3.620 123.535 119.914 0.001 0.000 2.488 112 V HA 0.105 4.225 4.120 -0.000 0.000 0.277 112 V C 0.078 176.190 176.094 0.029 0.000 1.046 112 V CA -0.056 62.246 62.300 0.003 0.000 0.986 112 V CB 0.530 32.324 31.823 -0.049 0.000 0.989 112 V HN 0.774 nan 8.190 nan 0.000 0.475 113 F N 4.765 124.673 119.950 -0.071 0.000 2.619 113 F HA 0.526 5.053 4.527 -0.000 0.000 0.350 113 F C 1.103 176.861 175.800 -0.070 0.000 1.259 113 F CA -0.519 57.441 58.000 -0.067 0.000 1.204 113 F CB 0.084 39.046 39.000 -0.062 0.000 1.556 113 F HN 0.524 nan 8.300 nan 0.000 0.650 114 G N 5.193 113.821 108.800 -0.287 0.000 4.198 114 G HA2 0.402 4.362 3.960 -0.000 0.000 0.282 114 G HA3 0.402 4.362 3.960 -0.000 0.000 0.282 114 G C -1.151 173.530 174.900 -0.365 0.000 1.262 114 G CA -0.191 44.765 45.100 -0.240 0.000 1.473 114 G HN 0.493 nan 8.290 nan 0.000 0.624 115 V N 1.492 121.025 119.914 -0.635 0.000 2.487 115 V HA 0.619 4.739 4.120 -0.000 0.000 0.298 115 V C -0.314 175.639 176.094 -0.234 0.000 1.028 115 V CA -1.110 60.879 62.300 -0.519 0.000 0.860 115 V CB 1.469 32.848 31.823 -0.740 0.000 0.991 115 V HN 0.236 nan 8.190 nan 0.000 0.427 116 L N 5.901 127.070 121.223 -0.090 0.000 2.380 116 L HA 0.485 4.825 4.340 -0.000 0.000 0.273 116 L C 0.780 177.688 176.870 0.063 0.000 1.138 116 L CA 0.228 55.079 54.840 0.018 0.000 0.832 116 L CB 1.516 43.596 42.059 0.035 0.000 1.124 116 L HN 0.922 nan 8.230 nan 0.000 0.454 117 T N -1.898 112.729 114.554 0.122 0.000 3.697 117 T HA 0.281 4.631 4.350 -0.000 0.000 0.260 117 T C -0.015 174.835 174.700 0.249 0.000 0.998 117 T CA -0.615 61.590 62.100 0.174 0.000 1.128 117 T CB -0.335 68.612 68.868 0.132 0.000 1.082 117 T HN 0.432 nan 8.240 nan 0.000 0.541 118 C N 1.384 120.797 119.300 0.189 0.000 2.470 118 C HA 0.395 4.855 4.460 -0.000 0.000 0.350 118 C C 1.738 176.801 174.990 0.122 0.000 1.341 118 C CA -0.415 58.687 59.018 0.139 0.000 2.440 118 C CB 0.861 28.655 27.740 0.089 0.000 2.295 118 C HN 0.637 nan 8.230 nan 0.000 0.645 119 D N 0.853 121.270 120.400 0.028 0.000 2.121 119 D HA -0.018 4.622 4.640 -0.000 0.000 0.209 119 D C 0.313 176.591 176.300 -0.037 0.000 0.981 119 D CA 1.244 55.199 54.000 -0.074 0.000 0.875 119 D CB -0.428 40.319 40.800 -0.089 0.000 1.016 119 D HN 0.772 nan 8.370 nan 0.000 0.452 120 N N -0.023 118.668 118.700 -0.014 0.000 2.515 120 N HA 0.083 4.823 4.740 -0.000 0.000 0.279 120 N C 0.722 176.245 175.510 0.022 0.000 1.164 120 N CA -0.413 52.635 53.050 -0.003 0.000 0.982 120 N CB 1.240 39.721 38.487 -0.010 0.000 1.170 120 N HN -0.180 nan 8.380 nan 0.000 0.474 121 M N 0.584 120.196 119.600 0.021 0.000 2.089 121 M HA -0.260 4.220 4.480 -0.000 0.000 0.257 121 M C 1.427 177.748 176.300 0.035 0.000 1.071 121 M CA 1.788 57.106 55.300 0.031 0.000 1.096 121 M CB -1.009 31.587 32.600 -0.006 0.000 1.330 121 M HN 0.856 nan 8.290 nan 0.000 0.403 122 D N -0.868 119.542 120.400 0.017 0.000 2.133 122 D HA -0.255 4.385 4.640 -0.000 0.000 0.192 122 D C 1.780 178.101 176.300 0.035 0.000 1.001 122 D CA 2.080 56.093 54.000 0.022 0.000 0.844 122 D CB -0.155 40.650 40.800 0.009 0.000 0.944 122 D HN 0.661 nan 8.370 nan 0.000 0.447 123 Q N 0.320 120.139 119.800 0.032 0.000 2.112 123 Q HA -0.180 4.160 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 1.737 57.561 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 0.334 nan 8.270 nan 0.000 0.420 124 A N 1.398 124.254 122.820 0.060 0.000 1.851 124 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 124 A C 2.039 179.669 177.584 0.075 0.000 1.195 124 A CA 1.558 53.638 52.037 0.073 0.000 0.622 124 A CB -0.763 18.293 19.000 0.094 0.000 0.831 124 A HN 0.317 nan 8.150 nan 0.000 0.444 125 I N 0.974 121.598 120.570 0.091 0.000 2.229 125 I HA -0.304 3.866 4.170 -0.000 0.000 0.250 125 I C 1.930 178.088 176.117 0.069 0.000 1.096 125 I CA 1.615 62.979 61.300 0.108 0.000 1.358 125 I CB -1.780 36.289 38.000 0.116 0.000 1.047 125 I HN 0.404 nan 8.210 nan 0.000 0.422 126 N N 0.661 119.391 118.700 0.051 0.000 2.270 126 N HA -0.116 4.624 4.740 -0.000 0.000 0.181 126 N C 1.797 177.322 175.510 0.024 0.000 1.016 126 N CA 0.727 53.797 53.050 0.034 0.000 0.870 126 N CB -0.040 38.464 38.487 0.027 0.000 0.979 126 N HN 0.348 nan 8.380 nan 0.000 0.431 127 R N 0.922 121.438 120.500 0.027 0.000 2.236 127 R HA 0.117 4.457 4.340 -0.000 0.000 0.208 127 R C 0.695 176.998 176.300 0.004 0.000 1.036 127 R CA 0.044 56.153 56.100 0.014 0.000 1.001 127 R CB -0.347 29.965 30.300 0.020 0.000 0.896 127 R HN 0.054 nan 8.270 nan 0.000 0.464 128 A N 0.387 123.217 122.820 0.016 0.000 3.258 128 A HA 0.480 4.800 4.320 -0.000 0.000 0.275 128 A C 0.742 178.325 177.584 -0.002 0.000 1.452 128 A CA 0.268 52.308 52.037 0.004 0.000 1.120 128 A CB -0.512 18.502 19.000 0.023 0.000 1.107 128 A HN 0.339 nan 8.150 nan 0.000 0.651 129 G N -1.149 107.646 108.800 -0.008 0.000 2.130 129 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.216 129 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.216 129 G C 0.635 175.536 174.900 0.003 0.000 0.999 129 G CA 0.187 45.281 45.100 -0.009 0.000 0.686 129 G HN 1.368 nan 8.290 nan 0.000 0.515 130 G N -0.208 108.598 108.800 0.010 0.000 2.736 130 G HA2 0.610 4.570 3.960 -0.000 0.000 0.229 130 G HA3 0.610 4.570 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 0.149 45.258 45.100 0.016 0.000 1.040 130 G HN 0.788 nan 8.290 nan 0.000 0.568 131 K N -1.080 119.326 120.400 0.011 0.000 2.574 131 K HA 0.276 4.596 4.320 -0.000 0.000 0.193 131 K C 1.318 177.920 176.600 0.004 0.000 1.035 131 K CA 1.104 57.395 56.287 0.007 0.000 0.982 131 K CB 0.187 32.692 32.500 0.008 0.000 0.795 131 K HN 0.263 nan 8.250 nan 0.000 0.491 132 A N 1.139 123.963 122.820 0.006 0.000 2.387 132 A HA 0.476 4.796 4.320 -0.000 0.000 0.234 132 A C 0.902 178.483 177.584 -0.004 0.000 1.253 132 A CA 0.147 52.186 52.037 0.003 0.000 0.894 132 A CB -0.191 18.815 19.000 0.009 0.000 0.963 132 A HN 0.548 nan 8.150 nan 0.000 0.508 133 G N 0.083 108.879 108.800 -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 -0.514 174.373 174.900 -0.022 0.000 1.321 133 G CA -0.061 45.029 45.100 -0.017 0.000 0.893 133 G HN 0.924 nan 8.290 nan 0.000 0.569 134 N N 0.137 118.814 118.700 -0.038 0.000 2.577 134 N HA 0.273 5.013 4.740 -0.000 0.000 0.275 134 N C 0.868 176.337 175.510 -0.068 0.000 1.091 134 N CA -0.204 52.817 53.050 -0.048 0.000 0.843 134 N CB 1.595 40.048 38.487 -0.056 0.000 1.295 134 N HN 0.733 nan 8.380 nan 0.000 0.530 135 K N 2.160 122.525 120.400 -0.058 0.000 2.063 135 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 135 K C 1.636 178.169 176.600 -0.111 0.000 1.048 135 K CA 1.857 58.100 56.287 -0.072 0.000 0.928 135 K CB -0.232 32.236 32.500 -0.053 0.000 0.713 135 K HN 0.650 nan 8.250 nan 0.000 0.442 136 G N 0.675 109.407 108.800 -0.113 0.000 2.586 136 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.218 136 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.218 136 G C 1.551 176.327 174.900 -0.206 0.000 1.216 136 G CA 1.463 46.474 45.100 -0.149 0.000 0.786 136 G HN 0.470 nan 8.290 nan 0.000 0.583 137 A N 0.858 123.563 122.820 -0.191 0.000 1.873 137 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 137 A C 2.188 179.602 177.584 -0.285 0.000 1.193 137 A CA 2.288 54.178 52.037 -0.246 0.000 0.629 137 A CB -0.669 18.230 19.000 -0.170 0.000 0.826 137 A HN 0.520 nan 8.150 nan 0.000 0.447 138 E N -0.069 120.007 120.200 -0.207 0.000 2.070 138 E HA -0.176 4.174 4.350 -0.000 0.000 0.197 138 E C 2.348 178.808 176.600 -0.233 0.000 1.004 138 E CA 1.600 57.882 56.400 -0.197 0.000 0.805 138 E CB -0.255 29.367 29.700 -0.129 0.000 0.744 138 E HN 0.615 nan 8.360 nan 0.000 0.451 139 S N 0.771 116.341 115.700 -0.218 0.000 2.359 139 S HA -0.239 4.231 4.470 -0.000 0.000 0.224 139 S C 2.130 176.541 174.600 -0.316 0.000 1.035 139 S CA 1.060 59.131 58.200 -0.215 0.000 1.018 139 S CB -0.382 62.709 63.200 -0.182 0.000 0.876 139 S HN 0.433 nan 8.310 nan 0.000 0.448 140 A N 2.378 124.912 122.820 -0.477 0.000 1.851 140 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 140 A C 2.113 179.260 177.584 -0.729 0.000 1.195 140 A CA 1.449 52.970 52.037 -0.860 0.000 0.622 140 A CB -1.031 17.173 19.000 -1.328 0.000 0.831 140 A HN 0.411 nan 8.150 nan 0.000 0.444 141 L N 0.028 120.877 121.223 -0.622 0.000 2.021 141 L HA -0.200 4.140 4.340 -0.000 0.000 0.215 141 L C 2.442 179.082 176.870 -0.383 0.000 1.074 141 L CA 2.939 57.447 54.840 -0.555 0.000 0.760 141 L CB -1.730 40.034 42.059 -0.491 0.000 0.889 141 L HN 0.455 nan 8.230 nan 0.000 0.433 142 T N 0.380 114.752 114.554 -0.303 0.000 2.708 142 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 142 T C 1.954 176.534 174.700 -0.200 0.000 1.037 142 T CA 1.499 63.470 62.100 -0.215 0.000 1.146 142 T CB -0.319 68.450 68.868 -0.166 0.000 0.865 142 T HN 0.570 nan 8.240 nan 0.000 0.435 143 A N 1.369 124.055 122.820 -0.223 0.000 1.884 143 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 143 A C 2.239 179.759 177.584 -0.107 0.000 1.197 143 A CA 1.680 53.628 52.037 -0.148 0.000 0.637 143 A CB -0.968 17.921 19.000 -0.184 0.000 0.827 143 A HN 0.537 nan 8.150 nan 0.000 0.450 144 I N -0.894 119.526 120.570 -0.249 0.000 2.052 144 I HA -0.345 3.825 4.170 -0.000 0.000 0.235 144 I C 2.641 178.683 176.117 -0.126 0.000 1.046 144 I CA 2.163 63.392 61.300 -0.119 0.000 1.308 144 I CB -0.620 37.282 38.000 -0.164 0.000 1.031 144 I HN 0.581 nan 8.210 nan 0.000 0.395 145 E N 0.569 120.680 120.200 -0.148 0.000 2.086 145 E HA -0.288 4.062 4.350 -0.000 0.000 0.200 145 E C 2.339 178.862 176.600 -0.128 0.000 1.012 145 E CA 1.702 58.025 56.400 -0.128 0.000 0.812 145 E CB 0.046 29.665 29.700 -0.136 0.000 0.743 145 E HN 0.279 nan 8.360 nan 0.000 0.453 146 M N 0.321 119.829 119.600 -0.153 0.000 2.086 146 M HA -0.126 4.354 4.480 -0.000 0.000 0.261 146 M C 2.434 178.582 176.300 -0.253 0.000 1.067 146 M CA 1.609 56.773 55.300 -0.226 0.000 1.116 146 M CB -1.386 31.043 32.600 -0.285 0.000 1.348 146 M HN 0.264 nan 8.290 nan 0.000 0.407 147 A N -0.158 122.557 122.820 -0.175 0.000 1.849 147 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 147 A C 2.482 180.001 177.584 -0.109 0.000 1.202 147 A CA 2.868 54.818 52.037 -0.145 0.000 0.629 147 A CB -1.383 17.470 19.000 -0.246 0.000 0.834 147 A HN 0.511 nan 8.150 nan 0.000 0.447 148 S N -0.678 114.837 115.700 -0.308 0.000 2.372 148 S HA -0.238 4.232 4.470 -0.000 0.000 0.227 148 S C 1.980 176.709 174.600 0.214 0.000 1.044 148 S CA 1.928 60.105 58.200 -0.037 0.000 1.050 148 S CB -0.643 62.550 63.200 -0.010 0.000 0.901 148 S HN 0.630 nan 8.310 nan 0.000 0.447 149 L N 0.626 121.939 121.223 0.149 0.000 2.013 149 L HA -0.069 4.271 4.340 -0.000 0.000 0.212 149 L C 2.044 179.349 176.870 0.723 0.000 1.073 149 L CA 2.100 57.110 54.840 0.283 0.000 0.753 149 L CB -0.947 41.242 42.059 0.217 0.000 0.890 149 L HN 0.343 nan 8.230 nan 0.000 0.432 150 F N -0.020 120.143 119.950 0.354 0.000 2.250 150 F HA -0.100 4.427 4.527 -0.000 0.000 0.301 150 F C 1.283 177.200 175.800 0.195 0.000 1.077 150 F CA 0.722 58.940 58.000 0.363 0.000 1.348 150 F CB -0.677 38.479 39.000 0.261 0.000 1.040 150 F HN 0.208 nan 8.300 nan 0.000 0.509 151 E N -0.754 119.710 120.200 0.441 0.000 2.731 151 E HA 0.173 4.523 4.350 -0.000 0.000 0.220 151 E C 0.722 177.549 176.600 0.378 0.000 1.087 151 E CA 0.025 56.617 56.400 0.320 0.000 1.020 151 E CB -0.211 29.697 29.700 0.348 0.000 1.339 151 E HN 0.313 nan 8.360 nan 0.000 0.444 152 H N -0.293 118.886 119.070 0.182 0.000 1.807 152 H HA -0.107 4.449 4.556 -0.000 0.000 0.116 152 H C 0.656 176.083 175.328 0.166 0.000 0.915 152 H CA 1.152 57.325 56.048 0.209 0.000 0.423 152 H CB 0.044 29.994 29.762 0.313 0.000 0.323 152 H HN 0.421 nan 8.280 nan 0.000 0.218 153 H N 1.821 121.043 119.070 0.254 0.000 2.379 153 H HA 0.301 4.857 4.556 -0.000 0.000 0.308 153 H C 2.264 177.597 175.328 0.009 0.000 1.047 153 H CA 1.797 57.900 56.048 0.090 0.000 1.371 153 H CB -0.108 29.812 29.762 0.263 0.000 1.449 153 H HN 0.137 nan 8.280 nan 0.000 0.564 154 L N 0.092 120.629 121.223 -1.143 0.000 3.437 154 L HA -0.413 3.927 4.340 -0.000 0.000 0.069 154 L C -0.211 176.116 176.870 -0.905 0.000 4.438 154 L CA 3.119 57.407 54.840 -0.919 0.000 0.479 154 L CB -1.566 40.298 42.059 -0.325 0.000 3.549 154 L HN 0.768 nan 8.230 nan 0.000 0.729 155 K N 0.000 120.148 120.400 -0.421 0.000 2.780 155 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 155 K CA 0.000 56.211 56.287 -0.126 0.000 0.838 155 K CB 0.000 32.448 32.500 -0.087 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543