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_E 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 2.374 121.088 118.700 0.022 0.000 2.621 2 N HA 0.245 4.985 4.740 -0.000 0.000 0.271 2 N C -1.444 174.091 175.510 0.042 0.000 1.181 2 N CA -0.465 52.604 53.050 0.031 0.000 0.805 2 N CB 0.814 39.318 38.487 0.029 0.000 1.351 2 N HN 0.697 nan 8.380 nan 0.000 0.539 3 E N 2.560 122.783 120.200 0.039 0.000 2.059 3 E HA 0.065 4.415 4.350 -0.000 0.000 0.262 3 E C -0.094 176.549 176.600 0.072 0.000 1.230 3 E CA 0.093 56.514 56.400 0.035 0.000 0.951 3 E CB 0.674 30.381 29.700 0.011 0.000 1.038 3 E HN 0.484 nan 8.360 nan 0.000 0.425 4 L N 3.883 125.169 121.223 0.105 0.000 2.356 4 L HA 0.221 4.561 4.340 -0.000 0.000 0.282 4 L C 0.484 177.394 176.870 0.067 0.000 1.132 4 L CA 0.098 55.095 54.840 0.262 0.000 0.923 4 L CB -0.173 42.068 42.059 0.303 0.000 1.278 4 L HN 0.480 nan 8.230 nan 0.000 0.436 5 E N 1.349 121.455 120.200 -0.156 0.000 2.221 5 E HA 0.559 4.909 4.350 -0.000 0.000 0.268 5 E C 0.136 176.360 176.600 -0.626 0.000 0.933 5 E CA -0.664 55.554 56.400 -0.303 0.000 0.809 5 E CB 2.038 31.591 29.700 -0.245 0.000 1.190 5 E HN 0.515 nan 8.360 nan 0.000 0.406 6 G N 0.976 109.524 108.800 -0.419 0.000 2.653 6 G HA2 0.180 4.140 3.960 -0.000 0.000 0.265 6 G HA3 0.180 4.140 3.960 -0.000 0.000 0.265 6 G C -1.272 173.370 174.900 -0.430 0.000 1.237 6 G CA -0.091 44.780 45.100 -0.381 0.000 0.946 6 G HN 0.405 nan 8.290 nan 0.000 0.522 7 Y N -1.074 119.173 120.300 -0.088 0.000 2.350 7 Y HA 0.355 4.905 4.550 -0.000 0.000 0.338 7 Y C 0.773 176.679 175.900 0.010 0.000 0.961 7 Y CA -0.602 57.490 58.100 -0.013 0.000 1.100 7 Y CB 2.353 40.841 38.460 0.047 0.000 1.179 7 Y HN 0.226 nan 8.280 nan 0.000 0.454 8 V N 2.116 122.148 119.914 0.197 0.000 3.235 8 V HA -0.114 4.006 4.120 -0.000 0.000 0.259 8 V C 1.328 177.597 176.094 0.292 0.000 1.133 8 V CA 2.078 64.486 62.300 0.180 0.000 1.128 8 V CB -0.123 31.788 31.823 0.146 0.000 0.757 8 V HN 1.024 nan 8.190 nan 0.000 0.469 9 T N 0.406 115.118 114.554 0.263 0.000 2.896 9 T HA -0.122 4.228 4.350 -0.000 0.000 0.263 9 T C 1.326 176.132 174.700 0.176 0.000 1.050 9 T CA 1.109 63.325 62.100 0.194 0.000 1.140 9 T CB -0.250 68.698 68.868 0.133 0.000 0.877 9 T HN 0.687 nan 8.240 nan 0.000 0.457 10 K N 2.043 122.558 120.400 0.193 0.000 3.277 10 K HA 0.599 4.919 4.320 -0.000 0.000 0.280 10 K C 1.360 178.191 176.600 0.385 0.000 1.182 10 K CA -0.152 56.265 56.287 0.216 0.000 1.219 10 K CB -0.065 32.530 32.500 0.158 0.000 1.373 10 K HN 0.187 nan 8.250 nan 0.000 0.392 11 A N 2.079 125.104 122.820 0.342 0.000 1.822 11 A HA -0.258 4.062 4.320 -0.000 0.000 0.214 11 A C 2.027 179.897 177.584 0.477 0.000 1.245 11 A CA 1.453 53.755 52.037 0.441 0.000 0.608 11 A CB -0.714 18.523 19.000 0.395 0.000 0.896 11 A HN 0.746 nan 8.150 nan 0.000 0.457 12 Q N 1.117 121.099 119.800 0.304 0.000 2.269 12 Q HA -0.383 3.957 4.340 -0.000 0.000 0.221 12 Q C 1.740 177.813 176.000 0.121 0.000 1.064 12 Q CA 3.617 59.537 55.803 0.195 0.000 0.971 12 Q CB -2.144 26.665 28.738 0.118 0.000 1.087 12 Q HN 0.841 nan 8.270 nan 0.000 0.444 13 S N -0.239 115.488 115.700 0.044 0.000 2.442 13 S HA 0.027 4.497 4.470 -0.000 0.000 0.236 13 S C 0.751 175.167 174.600 -0.308 0.000 1.007 13 S CA 0.472 58.568 58.200 -0.174 0.000 0.965 13 S CB -0.462 62.529 63.200 -0.350 0.000 0.773 13 S HN 0.317 nan 8.310 nan 0.000 0.504 14 F N 1.701 121.527 119.950 -0.207 0.000 2.368 14 F HA 0.627 5.154 4.527 -0.000 0.000 0.315 14 F C 0.800 176.385 175.800 -0.358 0.000 1.145 14 F CA -1.146 56.555 58.000 -0.498 0.000 1.095 14 F CB 0.582 39.096 39.000 -0.810 0.000 1.286 14 F HN -0.046 nan 8.300 nan 0.000 0.530 15 R N 1.065 121.567 120.500 0.002 0.000 2.439 15 R HA 0.587 4.927 4.340 -0.000 0.000 0.310 15 R C -1.982 174.200 176.300 -0.196 0.000 0.955 15 R CA -0.253 55.819 56.100 -0.048 0.000 0.853 15 R CB 0.554 30.845 30.300 -0.016 0.000 1.171 15 R HN 0.465 nan 8.270 nan 0.000 0.449 16 F N 1.831 121.882 119.950 0.168 0.000 2.631 16 F HA 0.841 5.368 4.527 -0.000 0.000 0.328 16 F C -0.136 175.614 175.800 -0.084 0.000 1.067 16 F CA -0.927 57.091 58.000 0.030 0.000 0.969 16 F CB 2.410 41.209 39.000 -0.334 0.000 1.332 16 F HN 0.581 nan 8.300 nan 0.000 0.490 17 A N 1.416 124.203 122.820 -0.054 0.000 2.455 17 A HA 0.821 5.141 4.320 -0.000 0.000 0.300 17 A C -1.644 175.823 177.584 -0.194 0.000 1.040 17 A CA -0.471 51.339 52.037 -0.377 0.000 0.697 17 A CB 0.944 19.270 19.000 -1.125 0.000 1.265 17 A HN 0.523 nan 8.150 nan 0.000 0.407 18 I N 1.379 121.848 120.570 -0.168 0.000 2.460 18 I HA 0.563 4.733 4.170 -0.000 0.000 0.298 18 I C -0.385 175.604 176.117 -0.214 0.000 0.989 18 I CA -0.544 60.674 61.300 -0.136 0.000 1.173 18 I CB 2.075 40.011 38.000 -0.108 0.000 1.338 18 I HN 0.331 nan 8.210 nan 0.000 0.456 19 V N 6.034 125.826 119.914 -0.204 0.000 2.483 19 V HA 0.668 4.788 4.120 -0.000 0.000 0.297 19 V C -0.469 175.487 176.094 -0.231 0.000 1.027 19 V CA -0.822 61.354 62.300 -0.206 0.000 0.855 19 V CB 1.649 33.388 31.823 -0.139 0.000 0.995 19 V HN 0.521 nan 8.190 nan 0.000 0.424 20 V N 1.529 121.249 119.914 -0.323 0.000 2.735 20 V HA 1.020 5.140 4.120 -0.000 0.000 0.310 20 V C 0.186 176.244 176.094 -0.059 0.000 1.061 20 V CA -0.874 61.248 62.300 -0.297 0.000 0.913 20 V CB 1.695 33.161 31.823 -0.595 0.000 1.005 20 V HN 1.085 nan 8.190 nan 0.000 0.428 21 A N 3.383 126.240 122.820 0.061 0.000 2.327 21 A HA 0.622 4.942 4.320 -0.000 0.000 0.283 21 A C 1.019 178.827 177.584 0.373 0.000 1.127 21 A CA -0.460 51.703 52.037 0.211 0.000 0.810 21 A CB 0.780 19.870 19.000 0.150 0.000 1.066 21 A HN 1.037 nan 8.150 nan 0.000 0.492 22 R N 1.586 122.340 120.500 0.422 0.000 2.148 22 R HA -0.026 4.314 4.340 -0.000 0.000 0.223 22 R C -0.009 176.447 176.300 0.259 0.000 1.088 22 R CA 0.301 56.608 56.100 0.345 0.000 0.985 22 R CB -0.155 30.224 30.300 0.132 0.000 0.880 22 R HN 0.672 nan 8.270 nan 0.000 0.451 23 F N 2.802 122.828 119.950 0.126 0.000 2.623 23 F HA -0.094 4.433 4.527 -0.000 0.000 0.383 23 F C 0.497 176.360 175.800 0.105 0.000 1.077 23 F CA 0.844 58.900 58.000 0.094 0.000 1.268 23 F CB 0.296 39.346 39.000 0.083 0.000 1.053 23 F HN 0.267 nan 8.300 nan 0.000 0.571 24 N N 2.776 121.569 118.700 0.154 0.000 2.747 24 N HA -0.277 4.463 4.740 -0.000 0.000 0.249 24 N C 1.440 177.077 175.510 0.212 0.000 1.107 24 N CA 1.197 54.382 53.050 0.225 0.000 0.707 24 N CB -1.255 37.456 38.487 0.373 0.000 1.054 24 N HN 0.914 nan 8.380 nan 0.000 0.555 25 E N -0.285 120.010 120.200 0.159 0.000 2.164 25 E HA -0.258 4.092 4.350 -0.000 0.000 0.206 25 E C 1.613 178.307 176.600 0.157 0.000 1.032 25 E CA 1.692 58.191 56.400 0.163 0.000 0.832 25 E CB -0.249 29.497 29.700 0.077 0.000 0.742 25 E HN 0.493 nan 8.360 nan 0.000 0.460 26 F N 0.152 120.127 119.950 0.041 0.000 2.176 26 F HA -0.279 4.248 4.527 -0.000 0.000 0.301 26 F C 1.795 177.624 175.800 0.049 0.000 1.071 26 F CA 1.691 59.711 58.000 0.034 0.000 1.289 26 F CB 0.045 39.054 39.000 0.016 0.000 1.028 26 F HN -0.039 nan 8.300 nan 0.000 0.494 27 V N -1.030 119.012 119.914 0.215 0.000 2.627 27 V HA -0.156 3.964 4.120 -0.000 0.000 0.239 27 V C 2.363 178.498 176.094 0.069 0.000 1.077 27 V CA 1.488 63.870 62.300 0.137 0.000 1.103 27 V CB -0.855 31.080 31.823 0.186 0.000 0.802 27 V HN 0.431 nan 8.190 nan 0.000 0.482 28 T N -0.179 114.441 114.554 0.110 0.000 2.665 28 T HA -0.355 3.995 4.350 -0.000 0.000 0.268 28 T C 1.922 176.666 174.700 0.073 0.000 1.035 28 T CA 2.041 64.194 62.100 0.088 0.000 1.151 28 T CB -0.397 68.562 68.868 0.153 0.000 0.862 28 T HN 0.250 nan 8.240 nan 0.000 0.438 29 R N 1.076 121.655 120.500 0.131 0.000 2.115 29 R HA -0.084 4.256 4.340 -0.000 0.000 0.239 29 R C 2.886 179.203 176.300 0.027 0.000 1.133 29 R CA 1.572 57.758 56.100 0.142 0.000 0.935 29 R CB -0.225 30.131 30.300 0.094 0.000 0.853 29 R HN 0.256 nan 8.270 nan 0.000 0.433 30 R N 0.110 120.590 120.500 -0.032 0.000 2.094 30 R HA -0.172 4.168 4.340 -0.000 0.000 0.239 30 R C 2.213 178.486 176.300 -0.044 0.000 1.137 30 R CA 1.348 57.414 56.100 -0.056 0.000 0.943 30 R CB -1.291 28.960 30.300 -0.082 0.000 0.850 30 R HN 0.227 nan 8.270 nan 0.000 0.433 31 L N 1.258 122.458 121.223 -0.039 0.000 1.997 31 L HA -0.227 4.113 4.340 -0.000 0.000 0.216 31 L C 2.538 179.358 176.870 -0.083 0.000 1.074 31 L CA 1.884 56.689 54.840 -0.058 0.000 0.763 31 L CB -0.729 41.299 42.059 -0.052 0.000 0.890 31 L HN 0.250 nan 8.230 nan 0.000 0.434 32 M N -0.784 118.765 119.600 -0.085 0.000 2.059 32 M HA -0.248 4.232 4.480 -0.000 0.000 0.259 32 M C 2.106 178.366 176.300 -0.067 0.000 1.072 32 M CA 1.990 57.224 55.300 -0.110 0.000 1.117 32 M CB -0.584 31.912 32.600 -0.173 0.000 1.320 32 M HN 0.362 nan 8.290 nan 0.000 0.408 33 E N -0.124 120.054 120.200 -0.036 0.000 2.114 33 E HA -0.207 4.143 4.350 -0.000 0.000 0.199 33 E C 1.906 178.487 176.600 -0.032 0.000 1.008 33 E CA 1.381 57.772 56.400 -0.015 0.000 0.810 33 E CB -0.562 29.131 29.700 -0.010 0.000 0.739 33 E HN 0.777 nan 8.360 nan 0.000 0.456 34 G N 1.176 109.941 108.800 -0.058 0.000 2.453 34 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.215 34 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.215 34 G C 1.715 176.536 174.900 -0.131 0.000 1.201 34 G CA 1.071 46.122 45.100 -0.082 0.000 0.784 34 G HN 0.379 nan 8.290 nan 0.000 0.545 35 A N 0.369 123.088 122.820 -0.167 0.000 1.873 35 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 35 A C 2.410 179.844 177.584 -0.250 0.000 1.193 35 A CA 1.828 53.685 52.037 -0.299 0.000 0.629 35 A CB -0.645 18.220 19.000 -0.225 0.000 0.826 35 A HN 0.325 nan 8.150 nan 0.000 0.447 36 L N 0.535 121.758 121.223 0.000 0.000 1.956 36 L HA -0.252 4.088 4.340 -0.000 0.000 0.216 36 L C 2.366 179.310 176.870 0.123 0.000 1.073 36 L CA 2.598 57.541 54.840 0.171 0.000 0.762 36 L CB -0.883 41.234 42.059 0.096 0.000 0.889 36 L HN 0.620 nan 8.230 nan 0.000 0.433 37 D N -1.460 118.962 120.400 0.037 0.000 2.126 37 D HA -0.254 4.386 4.640 -0.000 0.000 0.190 37 D C 1.817 178.139 176.300 0.037 0.000 1.001 37 D CA 2.273 56.295 54.000 0.037 0.000 0.841 37 D CB 0.090 40.895 40.800 0.007 0.000 0.949 37 D HN 0.376 nan 8.370 nan 0.000 0.446 38 T N 0.155 114.669 114.554 -0.066 0.000 2.685 38 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 38 T C 1.774 176.471 174.700 -0.004 0.000 1.034 38 T CA 1.359 63.404 62.100 -0.093 0.000 1.149 38 T CB -0.536 68.128 68.868 -0.341 0.000 0.860 38 T HN 0.137 nan 8.240 nan 0.000 0.449 39 F N 1.783 121.725 119.950 -0.013 0.000 2.043 39 F HA -0.117 4.410 4.527 -0.000 0.000 0.297 39 F C 2.399 178.264 175.800 0.109 0.000 1.121 39 F CA 1.150 59.155 58.000 0.008 0.000 1.199 39 F CB -0.559 38.428 39.000 -0.022 0.000 0.968 39 F HN -0.014 nan 8.300 nan 0.000 0.478 40 K N 0.504 121.085 120.400 0.302 0.000 2.032 40 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 40 K C 2.012 178.709 176.600 0.161 0.000 1.048 40 K CA 1.362 57.767 56.287 0.197 0.000 0.927 40 K CB -0.837 31.746 32.500 0.138 0.000 0.712 40 K HN 0.229 nan 8.250 nan 0.000 0.441 41 K N -0.096 120.399 120.400 0.158 0.000 2.160 41 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 41 K C 0.676 177.293 176.600 0.027 0.000 1.047 41 K CA 1.293 57.640 56.287 0.101 0.000 0.930 41 K CB -0.085 32.508 32.500 0.154 0.000 0.720 41 K HN 0.070 nan 8.250 nan 0.000 0.450 42 Y N 1.247 121.578 120.300 0.053 0.000 2.882 42 Y HA 0.072 4.622 4.550 -0.000 0.000 0.361 42 Y C 0.626 176.593 175.900 0.111 0.000 1.058 42 Y CA 0.118 58.258 58.100 0.068 0.000 1.575 42 Y CB -0.373 38.117 38.460 0.048 0.000 1.383 42 Y HN 0.210 nan 8.280 nan 0.000 0.515 43 S N -2.779 112.996 115.700 0.125 0.000 3.002 43 S HA -0.263 4.207 4.470 -0.000 0.000 0.289 43 S C 0.351 175.052 174.600 0.168 0.000 1.309 43 S CA 0.683 58.952 58.200 0.116 0.000 1.195 43 S CB -2.286 60.958 63.200 0.073 0.000 1.433 43 S HN 0.267 nan 8.310 nan 0.000 0.711 44 V N 2.157 122.220 119.914 0.249 0.000 2.655 44 V HA 0.517 4.637 4.120 -0.000 0.000 0.300 44 V C 0.222 176.428 176.094 0.187 0.000 1.044 44 V CA 0.281 62.742 62.300 0.269 0.000 1.095 44 V CB 1.292 33.361 31.823 0.410 0.000 0.952 44 V HN 0.621 nan 8.190 nan 0.000 0.485 45 N N 4.549 123.335 118.700 0.144 0.000 2.599 45 N HA 0.366 5.106 4.740 -0.000 0.000 0.283 45 N C -0.732 174.817 175.510 0.066 0.000 1.160 45 N CA -0.283 52.824 53.050 0.095 0.000 0.869 45 N CB 1.763 40.295 38.487 0.076 0.000 1.448 45 N HN 0.818 nan 8.380 nan 0.000 0.535 46 E N 1.390 121.625 120.200 0.058 0.000 3.042 46 E HA 0.071 4.421 4.350 -0.000 0.000 0.144 46 E C -1.236 175.389 176.600 0.042 0.000 0.893 46 E CA -0.143 56.280 56.400 0.038 0.000 1.422 46 E CB 0.097 29.815 29.700 0.031 0.000 0.997 46 E HN 0.516 nan 8.360 nan 0.000 0.420 47 D N 1.814 122.241 120.400 0.045 0.000 2.706 47 D HA -0.199 4.441 4.640 -0.000 0.000 0.230 47 D C 0.271 176.593 176.300 0.037 0.000 1.184 47 D CA 0.903 54.929 54.000 0.043 0.000 0.628 47 D CB -0.763 40.062 40.800 0.042 0.000 1.019 47 D HN 0.495 nan 8.370 nan 0.000 0.415 48 I N -1.818 118.758 120.570 0.010 0.000 3.384 48 I HA -0.216 3.954 4.170 -0.000 0.000 0.354 48 I C -0.008 176.113 176.117 0.007 0.000 1.101 48 I CA 0.619 61.909 61.300 -0.016 0.000 1.738 48 I CB -0.239 37.648 38.000 -0.190 0.000 1.174 48 I HN 0.040 nan 8.210 nan 0.000 0.442 49 D N 6.184 126.602 120.400 0.030 0.000 2.308 49 D HA 0.490 5.130 4.640 -0.000 0.000 0.251 49 D C 0.223 176.468 176.300 -0.091 0.000 1.127 49 D CA -0.242 53.761 54.000 0.005 0.000 0.876 49 D CB 1.481 42.314 40.800 0.056 0.000 1.176 49 D HN 0.662 nan 8.370 nan 0.000 0.446 50 V N 0.076 119.941 119.914 -0.083 0.000 2.378 50 V HA 0.579 4.699 4.120 -0.000 0.000 0.288 50 V C -0.386 175.596 176.094 -0.186 0.000 1.016 50 V CA -0.894 61.297 62.300 -0.182 0.000 0.840 50 V CB 1.457 33.152 31.823 -0.215 0.000 0.994 50 V HN 0.238 nan 8.190 nan 0.000 0.431 51 V N 5.046 124.827 119.914 -0.221 0.000 2.370 51 V HA 0.430 4.550 4.120 -0.000 0.000 0.283 51 V C -0.550 175.457 176.094 -0.144 0.000 1.023 51 V CA -0.424 61.810 62.300 -0.111 0.000 0.857 51 V CB 1.274 33.053 31.823 -0.074 0.000 0.985 51 V HN 0.969 nan 8.190 nan 0.000 0.443 52 W N 4.521 125.824 121.300 0.004 0.000 2.338 52 W HA 0.629 5.289 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 -0.575 56.777 57.345 0.012 0.000 1.208 52 W CB 1.733 31.203 29.460 0.016 0.000 1.228 52 W HN 0.548 nan 8.180 nan 0.000 0.499 53 V N 2.643 122.741 119.914 0.306 0.000 2.823 53 V HA 0.539 4.659 4.120 -0.000 0.000 0.312 53 V C -1.742 174.494 176.094 0.236 0.000 1.072 53 V CA -2.475 59.948 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 0.400 nan 8.190 nan 0.000 0.430 54 P HA 0.054 nan 4.420 nan 0.000 0.215 54 P C 0.684 178.125 177.300 0.235 0.000 1.157 54 P CA 1.866 65.078 63.100 0.187 0.000 0.868 54 P CB 0.239 32.020 31.700 0.136 0.000 0.788 55 G N -2.161 106.757 108.800 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 0.886 175.861 174.900 0.124 0.000 1.263 55 G CA 0.059 45.266 45.100 0.178 0.000 0.964 55 G HN 0.116 nan 8.290 nan 0.000 0.479 56 A N 0.161 123.016 122.820 0.058 0.000 1.986 56 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 56 A C 1.905 179.518 177.584 0.048 0.000 1.171 56 A CA 2.041 54.086 52.037 0.013 0.000 0.640 56 A CB -0.824 18.145 19.000 -0.053 0.000 0.811 56 A HN 0.828 nan 8.150 nan 0.000 0.451 57 Y N 0.691 120.974 120.300 -0.028 0.000 2.114 57 Y HA -0.282 4.268 4.550 -0.000 0.000 0.282 57 Y C 2.328 178.230 175.900 0.004 0.000 1.165 57 Y CA 2.390 60.483 58.100 -0.012 0.000 1.148 57 Y CB -0.159 38.300 38.460 -0.001 0.000 0.972 57 Y HN 0.384 nan 8.280 nan 0.000 0.504 58 E N 0.246 120.577 120.200 0.217 0.000 2.118 58 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 58 E C 2.244 178.875 176.600 0.052 0.000 0.992 58 E CA 1.347 57.831 56.400 0.141 0.000 0.804 58 E CB -0.639 29.141 29.700 0.132 0.000 0.741 58 E HN 0.517 nan 8.360 nan 0.000 0.458 59 L N 0.087 121.320 121.223 0.016 0.000 2.030 59 L HA -0.320 4.020 4.340 -0.000 0.000 0.222 59 L C 2.318 179.173 176.870 -0.026 0.000 1.082 59 L CA 1.686 56.512 54.840 -0.023 0.000 0.785 59 L CB -1.461 40.564 42.059 -0.058 0.000 0.895 59 L HN 0.327 nan 8.230 nan 0.000 0.439 60 G N 0.534 109.305 108.800 -0.047 0.000 2.812 60 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.218 60 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.218 60 G C 1.566 176.457 174.900 -0.015 0.000 1.287 60 G CA 2.393 47.465 45.100 -0.047 0.000 0.796 60 G HN 0.374 nan 8.290 nan 0.000 0.649 61 V N -1.211 118.703 119.914 0.000 0.000 2.332 61 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 61 V C 2.710 178.817 176.094 0.021 0.000 1.055 61 V CA 2.986 65.298 62.300 0.019 0.000 1.038 61 V CB -1.625 30.221 31.823 0.038 0.000 0.651 61 V HN 0.377 nan 8.190 nan 0.000 0.450 62 T N 1.244 115.811 114.554 0.021 0.000 2.635 62 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 62 T C 2.208 176.908 174.700 0.000 0.000 1.040 62 T CA 2.495 64.604 62.100 0.015 0.000 1.156 62 T CB -0.788 68.087 68.868 0.011 0.000 0.863 62 T HN 0.831 nan 8.240 nan 0.000 0.430 63 A N 1.342 124.155 122.820 -0.011 0.000 1.865 63 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 63 A C 2.280 179.870 177.584 0.011 0.000 1.191 63 A CA 2.345 54.373 52.037 -0.016 0.000 0.623 63 A CB -1.098 17.893 19.000 -0.016 0.000 0.826 63 A HN 0.539 nan 8.150 nan 0.000 0.444 64 Q N -0.027 119.783 119.800 0.015 0.000 2.084 64 Q HA -0.268 4.072 4.340 -0.000 0.000 0.215 64 Q C 1.979 178.001 176.000 0.038 0.000 1.020 64 Q CA 3.289 59.108 55.803 0.026 0.000 0.887 64 Q CB -0.704 28.046 28.738 0.021 0.000 0.975 64 Q HN 0.615 nan 8.270 nan 0.000 0.413 65 A N 0.342 123.185 122.820 0.037 0.000 1.829 65 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 65 A C 2.193 179.822 177.584 0.074 0.000 1.207 65 A CA 1.858 53.924 52.037 0.050 0.000 0.622 65 A CB -1.235 17.793 19.000 0.047 0.000 0.846 65 A HN 0.521 nan 8.150 nan 0.000 0.447 66 L N -0.605 120.664 121.223 0.076 0.000 2.064 66 L HA -0.279 4.061 4.340 -0.000 0.000 0.216 66 L C 2.767 179.757 176.870 0.200 0.000 1.077 66 L CA 1.498 56.423 54.840 0.141 0.000 0.766 66 L CB -1.232 40.809 42.059 -0.030 0.000 0.890 66 L HN 0.586 nan 8.230 nan 0.000 0.435 67 G N -0.100 108.768 108.800 0.113 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 1.656 176.614 174.900 0.097 0.000 1.186 67 G CA 0.512 45.679 45.100 0.113 0.000 0.779 67 G HN 0.308 nan 8.290 nan 0.000 0.543 68 K N 0.954 121.397 120.400 0.073 0.000 2.280 68 K HA -0.060 4.260 4.320 -0.000 0.000 0.202 68 K C 2.741 179.366 176.600 0.041 0.000 1.047 68 K CA 1.105 57.423 56.287 0.052 0.000 0.942 68 K CB -0.056 32.469 32.500 0.042 0.000 0.739 68 K HN 0.459 nan 8.250 nan 0.000 0.457 69 S N -0.057 115.679 115.700 0.060 0.000 2.547 69 S HA -0.048 4.422 4.470 -0.000 0.000 0.235 69 S C 1.596 176.175 174.600 -0.035 0.000 0.980 69 S CA 0.778 58.993 58.200 0.025 0.000 0.941 69 S CB -0.439 62.798 63.200 0.062 0.000 0.763 69 S HN 0.445 nan 8.310 nan 0.000 0.532 70 G N 1.695 110.484 108.800 -0.019 0.000 2.200 70 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.268 70 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.268 70 G C 0.866 175.649 174.900 -0.195 0.000 0.986 70 G CA 1.056 46.114 45.100 -0.071 0.000 0.677 70 G HN 0.638 nan 8.290 nan 0.000 0.532 71 K N -1.310 118.909 120.400 -0.301 0.000 2.167 71 K HA 0.127 4.447 4.320 -0.000 0.000 0.203 71 K C 0.636 176.754 176.600 -0.804 0.000 1.052 71 K CA 0.904 56.826 56.287 -0.609 0.000 0.956 71 K CB 0.124 32.116 32.500 -0.847 0.000 0.735 71 K HN 0.547 nan 8.250 nan 0.000 0.451 72 Y N -0.791 119.400 120.300 -0.181 0.000 2.496 72 Y HA 0.208 4.758 4.550 -0.000 0.000 0.331 72 Y C 1.121 176.860 175.900 -0.268 0.000 1.140 72 Y CA -0.870 57.105 58.100 -0.209 0.000 1.166 72 Y CB 0.882 39.307 38.460 -0.058 0.000 1.249 72 Y HN -0.066 nan 8.280 nan 0.000 0.479 73 H N 0.191 119.304 119.070 0.071 0.000 2.547 73 H HA 0.594 5.150 4.556 -0.000 0.000 0.272 73 H C -0.168 175.226 175.328 0.111 0.000 0.971 73 H CA 0.617 56.713 56.048 0.080 0.000 1.245 73 H CB 0.596 30.401 29.762 0.072 0.000 1.440 73 H HN 0.602 nan 8.280 nan 0.000 0.540 74 A N 1.319 124.324 122.820 0.308 0.000 2.555 74 A HA 0.505 4.825 4.320 -0.000 0.000 0.297 74 A C -1.453 176.319 177.584 0.313 0.000 1.060 74 A CA -0.837 51.381 52.037 0.301 0.000 0.710 74 A CB 1.228 20.456 19.000 0.380 0.000 1.282 74 A HN 0.193 nan 8.150 nan 0.000 0.399 75 I N 0.334 120.987 120.570 0.137 0.000 2.465 75 I HA 0.795 4.965 4.170 -0.000 0.000 0.291 75 I C -0.735 175.392 176.117 0.017 0.000 1.014 75 I CA -1.141 60.180 61.300 0.035 0.000 1.093 75 I CB 0.867 38.834 38.000 -0.054 0.000 1.267 75 I HN 0.487 nan 8.210 nan 0.000 0.431 76 V N 6.166 126.078 119.914 -0.003 0.000 2.417 76 V HA 0.538 4.658 4.120 -0.000 0.000 0.291 76 V C -0.290 175.750 176.094 -0.089 0.000 1.024 76 V CA -0.141 62.135 62.300 -0.040 0.000 0.861 76 V CB 1.279 33.084 31.823 -0.030 0.000 0.985 76 V HN 0.993 nan 8.190 nan 0.000 0.436 77 C N 7.633 126.866 119.300 -0.112 0.000 2.303 77 C HA 0.756 5.215 4.460 -0.000 0.000 0.326 77 C C -0.366 174.498 174.990 -0.210 0.000 1.285 77 C CA -1.051 57.876 59.018 -0.152 0.000 1.675 77 C CB 0.156 27.813 27.740 -0.139 0.000 2.289 77 C HN 0.694 nan 8.230 nan 0.000 0.512 78 L N 2.951 124.054 121.223 -0.200 0.000 2.342 78 L HA 0.984 5.324 4.340 -0.000 0.000 0.271 78 L C 0.553 177.323 176.870 -0.168 0.000 1.008 78 L CA 0.491 55.212 54.840 -0.199 0.000 0.818 78 L CB 1.615 43.570 42.059 -0.174 0.000 1.296 78 L HN 1.063 nan 8.230 nan 0.000 0.427 79 G N 0.875 109.579 108.800 -0.159 0.000 2.451 79 G HA2 0.750 4.710 3.960 -0.000 0.000 0.292 79 G HA3 0.750 4.710 3.960 -0.000 0.000 0.292 79 G C -2.288 172.570 174.900 -0.069 0.000 1.427 79 G CA 0.014 45.062 45.100 -0.085 0.000 0.792 79 G HN 0.776 nan 8.290 nan 0.000 0.498 80 A N -0.840 121.985 122.820 0.008 0.000 2.456 80 A HA 0.765 5.085 4.320 -0.000 0.000 0.288 80 A C -1.269 176.355 177.584 0.066 0.000 1.042 80 A CA -0.190 51.872 52.037 0.042 0.000 0.738 80 A CB 1.813 20.869 19.000 0.093 0.000 1.266 80 A HN 2.158 nan 8.150 nan 0.000 0.407 81 V N 5.012 124.956 119.914 0.051 0.000 2.357 81 V HA 0.616 4.736 4.120 -0.000 0.000 0.281 81 V C -0.309 175.929 176.094 0.239 0.000 1.015 81 V CA -0.380 61.953 62.300 0.055 0.000 0.827 81 V CB 1.145 32.927 31.823 -0.069 0.000 1.018 81 V HN 1.450 nan 8.190 nan 0.000 0.432 82 V N 3.789 123.847 119.914 0.240 0.000 2.583 82 V HA 0.498 4.618 4.120 -0.000 0.000 0.287 82 V C 0.554 176.767 176.094 0.198 0.000 1.051 82 V CA -0.700 61.733 62.300 0.223 0.000 1.010 82 V CB 1.074 32.983 31.823 0.143 0.000 0.988 82 V HN 0.969 nan 8.190 nan 0.000 0.478 83 K N 3.887 124.233 120.400 -0.091 0.000 2.021 83 K HA 0.231 4.551 4.320 -0.000 0.000 0.238 83 K C 1.311 177.793 176.600 -0.198 0.000 1.149 83 K CA 0.635 56.565 56.287 -0.594 0.000 1.105 83 K CB -0.274 31.582 32.500 -1.072 0.000 1.246 83 K HN 1.025 nan 8.250 nan 0.000 0.307 84 G N 3.225 112.008 108.800 -0.029 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 0.514 175.405 174.900 -0.016 0.000 1.217 84 G CA 0.951 46.056 45.100 0.008 0.000 0.799 84 G HN 0.633 nan 8.290 nan 0.000 0.538 85 D N -1.375 119.029 120.400 0.006 0.000 2.874 85 D HA 0.078 4.718 4.640 -0.000 0.000 0.165 85 D C 1.102 177.418 176.300 0.025 0.000 1.410 85 D CA 0.659 54.663 54.000 0.007 0.000 1.561 85 D CB -0.466 40.346 40.800 0.021 0.000 1.417 85 D HN 0.346 nan 8.370 nan 0.000 0.196 86 T N -0.065 114.533 114.554 0.073 0.000 2.701 86 T HA 0.076 4.426 4.350 -0.000 0.000 0.303 86 T C 1.457 176.250 174.700 0.155 0.000 1.030 86 T CA 0.329 62.491 62.100 0.104 0.000 1.010 86 T CB 1.008 69.952 68.868 0.126 0.000 1.007 86 T HN 0.153 nan 8.240 nan 0.000 0.532 87 S N -0.732 115.048 115.700 0.134 0.000 2.500 87 S HA -0.227 4.243 4.470 -0.000 0.000 0.239 87 S C 1.795 176.492 174.600 0.161 0.000 0.989 87 S CA 0.947 59.233 58.200 0.143 0.000 0.951 87 S CB -1.106 62.142 63.200 0.081 0.000 0.759 87 S HN 0.818 nan 8.310 nan 0.000 0.523 88 H N 0.569 119.699 119.070 0.100 0.000 2.357 88 H HA -0.218 4.338 4.556 -0.000 0.000 0.296 88 H C 1.733 177.119 175.328 0.097 0.000 1.108 88 H CA 2.223 58.318 56.048 0.078 0.000 1.273 88 H CB -0.766 29.035 29.762 0.064 0.000 1.367 88 H HN 0.703 nan 8.280 nan 0.000 0.498 89 Y N 2.147 122.538 120.300 0.152 0.000 2.014 89 Y HA -0.322 4.228 4.550 -0.000 0.000 0.272 89 Y C 2.359 178.291 175.900 0.053 0.000 1.164 89 Y CA 2.358 60.508 58.100 0.085 0.000 1.114 89 Y CB -0.682 37.815 38.460 0.060 0.000 0.961 89 Y HN 0.218 nan 8.280 nan 0.000 0.489 90 D N 0.505 120.951 120.400 0.077 0.000 2.137 90 D HA -0.333 4.307 4.640 -0.000 0.000 0.189 90 D C 2.336 178.580 176.300 -0.093 0.000 0.998 90 D CA 1.885 55.850 54.000 -0.058 0.000 0.839 90 D CB -0.993 39.842 40.800 0.060 0.000 0.962 90 D HN 0.533 nan 8.370 nan 0.000 0.446 91 A N 1.193 123.980 122.820 -0.054 0.000 1.882 91 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 91 A C 2.687 180.257 177.584 -0.024 0.000 1.253 91 A CA 2.865 54.862 52.037 -0.066 0.000 0.664 91 A CB -1.186 17.704 19.000 -0.183 0.000 0.838 91 A HN 0.175 nan 8.150 nan 0.000 0.460 92 V N -0.518 119.388 119.914 -0.014 0.000 2.220 92 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 92 V C 2.558 178.618 176.094 -0.057 0.000 1.049 92 V CA 2.166 64.493 62.300 0.045 0.000 1.003 92 V CB -1.194 30.646 31.823 0.027 0.000 0.634 92 V HN 0.408 nan 8.190 nan 0.000 0.444 93 V N 0.951 120.760 119.914 -0.175 0.000 2.277 93 V HA -0.363 3.757 4.120 -0.000 0.000 0.253 93 V C 2.341 178.376 176.094 -0.099 0.000 1.067 93 V CA 2.532 64.713 62.300 -0.197 0.000 1.047 93 V CB -1.008 30.554 31.823 -0.434 0.000 0.649 93 V HN 0.608 nan 8.190 nan 0.000 0.447 94 N N 0.176 118.811 118.700 -0.109 0.000 2.028 94 N HA -0.131 4.609 4.740 -0.000 0.000 0.194 94 N C 2.096 177.549 175.510 -0.096 0.000 1.050 94 N CA 1.888 54.884 53.050 -0.089 0.000 0.848 94 N CB -0.681 37.762 38.487 -0.074 0.000 1.038 94 N HN 0.448 nan 8.380 nan 0.000 0.423 95 S N 1.421 117.046 115.700 -0.125 0.000 2.372 95 S HA -0.180 4.290 4.470 -0.000 0.000 0.227 95 S C 2.143 176.595 174.600 -0.247 0.000 1.044 95 S CA 1.433 59.473 58.200 -0.267 0.000 1.050 95 S CB -0.539 62.353 63.200 -0.514 0.000 0.901 95 S HN 0.541 nan 8.310 nan 0.000 0.447 96 A N 1.331 124.062 122.820 -0.148 0.000 1.842 96 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 96 A C 2.329 179.979 177.584 0.109 0.000 1.206 96 A CA 2.363 54.373 52.037 -0.045 0.000 0.630 96 A CB -1.567 17.432 19.000 -0.001 0.000 0.839 96 A HN 0.492 nan 8.150 nan 0.000 0.447 97 S N -0.744 115.092 115.700 0.227 0.000 2.377 97 S HA -0.246 4.224 4.470 -0.000 0.000 0.224 97 S C 2.373 176.969 174.600 -0.006 0.000 1.042 97 S CA 2.527 60.821 58.200 0.156 0.000 1.086 97 S CB -0.772 62.316 63.200 -0.186 0.000 0.995 97 S HN 0.777 nan 8.310 nan 0.000 0.428 98 S N 0.349 116.010 115.700 -0.064 0.000 2.372 98 S HA -0.103 4.367 4.470 -0.000 0.000 0.227 98 S C 2.019 176.585 174.600 -0.056 0.000 1.044 98 S CA 2.107 60.262 58.200 -0.075 0.000 1.050 98 S CB -1.464 61.683 63.200 -0.089 0.000 0.901 98 S HN 0.764 nan 8.310 nan 0.000 0.447 99 G N 0.918 109.673 108.800 -0.074 0.000 2.514 99 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 99 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 99 G C 1.536 176.427 174.900 -0.015 0.000 1.198 99 G CA 1.309 46.367 45.100 -0.071 0.000 0.780 99 G HN 0.501 nan 8.290 nan 0.000 0.565 100 V N 0.670 120.604 119.914 0.035 0.000 2.380 100 V HA -0.179 3.941 4.120 -0.000 0.000 0.251 100 V C 2.703 178.827 176.094 0.050 0.000 1.063 100 V CA 1.743 64.087 62.300 0.073 0.000 1.055 100 V CB -0.564 31.385 31.823 0.209 0.000 0.657 100 V HN 0.332 nan 8.190 nan 0.000 0.455 101 L N 0.249 121.486 121.223 0.024 0.000 1.948 101 L HA -0.144 4.196 4.340 -0.000 0.000 0.212 101 L C 2.643 179.514 176.870 0.002 0.000 1.074 101 L CA 2.419 57.255 54.840 -0.006 0.000 0.753 101 L CB -1.025 41.007 42.059 -0.045 0.000 0.888 101 L HN 0.304 nan 8.230 nan 0.000 0.432 102 S N 0.056 115.751 115.700 -0.008 0.000 2.381 102 S HA -0.345 4.125 4.470 -0.000 0.000 0.230 102 S C 2.043 176.650 174.600 0.012 0.000 1.052 102 S CA 1.598 59.796 58.200 -0.003 0.000 1.068 102 S CB -1.026 62.166 63.200 -0.014 0.000 0.918 102 S HN 0.704 nan 8.310 nan 0.000 0.448 103 A N 1.694 124.522 122.820 0.012 0.000 1.849 103 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 103 A C 2.448 180.054 177.584 0.037 0.000 1.202 103 A CA 2.127 54.177 52.037 0.022 0.000 0.629 103 A CB -1.753 17.258 19.000 0.018 0.000 0.834 103 A HN 0.556 nan 8.150 nan 0.000 0.447 104 G N -0.337 108.486 108.800 0.039 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 1.312 46.444 45.100 0.053 0.000 0.767 104 G HN 0.339 nan 8.290 nan 0.000 0.571 105 L N 1.006 122.260 121.223 0.053 0.000 1.976 105 L HA -0.069 4.271 4.340 -0.000 0.000 0.209 105 L C 2.700 179.604 176.870 0.056 0.000 1.071 105 L CA 1.720 56.593 54.840 0.056 0.000 0.746 105 L CB -1.538 40.541 42.059 0.034 0.000 0.890 105 L HN 0.213 nan 8.230 nan 0.000 0.432 106 N N 0.229 118.954 118.700 0.042 0.000 2.104 106 N HA -0.157 4.583 4.740 -0.000 0.000 0.190 106 N C 1.989 177.529 175.510 0.050 0.000 1.024 106 N CA 1.692 54.765 53.050 0.039 0.000 0.853 106 N CB -0.420 38.085 38.487 0.029 0.000 1.008 106 N HN 0.437 nan 8.380 nan 0.000 0.424 107 S N -0.970 114.766 115.700 0.060 0.000 2.461 107 S HA 0.137 4.607 4.470 -0.000 0.000 0.228 107 S C 1.612 176.270 174.600 0.096 0.000 1.005 107 S CA 0.785 59.028 58.200 0.071 0.000 0.942 107 S CB -0.285 62.959 63.200 0.073 0.000 0.776 107 S HN 0.468 nan 8.310 nan 0.000 0.514 108 G N 0.364 109.234 108.800 0.115 0.000 2.155 108 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.257 108 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.257 108 G C 0.004 175.057 174.900 0.254 0.000 0.983 108 G CA 0.305 45.508 45.100 0.172 0.000 0.676 108 G HN 0.864 nan 8.290 nan 0.000 0.528 109 V N 0.475 120.497 119.914 0.178 0.000 2.459 109 V HA 0.496 4.616 4.120 -0.000 0.000 0.295 109 V C -1.980 174.159 176.094 0.075 0.000 1.029 109 V CA -2.112 60.282 62.300 0.156 0.000 0.874 109 V CB 2.083 33.982 31.823 0.127 0.000 0.985 109 V HN 0.032 nan 8.190 nan 0.000 0.438 110 P HA 0.125 nan 4.420 nan 0.000 0.262 110 P C -0.790 176.503 177.300 -0.012 0.000 1.199 110 P CA 0.085 63.127 63.100 -0.095 0.000 0.763 110 P CB 0.080 31.616 31.700 -0.273 0.000 0.790 111 C N 4.677 123.978 119.300 0.002 0.000 2.293 111 C HA 0.308 4.768 4.460 -0.000 0.000 0.323 111 C C 0.278 175.279 174.990 0.018 0.000 1.240 111 C CA -0.731 58.296 59.018 0.016 0.000 1.497 111 C CB 0.541 28.296 27.740 0.026 0.000 2.171 111 C HN 0.319 nan 8.230 nan 0.000 0.465 112 V N 3.600 123.515 119.914 0.002 0.000 2.488 112 V HA 0.098 4.218 4.120 -0.000 0.000 0.277 112 V C 0.074 176.186 176.094 0.030 0.000 1.046 112 V CA -0.030 62.272 62.300 0.003 0.000 0.986 112 V CB 0.467 32.261 31.823 -0.048 0.000 0.989 112 V HN 0.775 nan 8.190 nan 0.000 0.475 113 F N 4.837 124.745 119.950 -0.070 0.000 2.619 113 F HA 0.527 5.054 4.527 -0.000 0.000 0.350 113 F C 1.099 176.858 175.800 -0.069 0.000 1.259 113 F CA -0.518 57.442 58.000 -0.067 0.000 1.204 113 F CB 0.119 39.081 39.000 -0.062 0.000 1.556 113 F HN 0.520 nan 8.300 nan 0.000 0.650 114 G N 5.374 114.005 108.800 -0.282 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 -1.154 173.529 174.900 -0.362 0.000 1.262 114 G CA -0.191 44.766 45.100 -0.238 0.000 1.473 114 G HN 0.504 nan 8.290 nan 0.000 0.624 115 V N 1.433 120.967 119.914 -0.633 0.000 2.487 115 V HA 0.622 4.742 4.120 -0.000 0.000 0.298 115 V C -0.315 175.638 176.094 -0.234 0.000 1.028 115 V CA -1.100 60.890 62.300 -0.517 0.000 0.860 115 V CB 1.458 32.841 31.823 -0.734 0.000 0.991 115 V HN 0.232 nan 8.190 nan 0.000 0.427 116 L N 5.868 127.038 121.223 -0.089 0.000 2.397 116 L HA 0.494 4.834 4.340 -0.000 0.000 0.271 116 L C 0.781 177.690 176.870 0.064 0.000 1.148 116 L CA 0.207 55.058 54.840 0.019 0.000 0.825 116 L CB 1.552 43.633 42.059 0.036 0.000 1.117 116 L HN 0.920 nan 8.230 nan 0.000 0.456 117 T N -1.976 112.652 114.554 0.123 0.000 3.697 117 T HA 0.283 4.633 4.350 -0.000 0.000 0.260 117 T C -0.013 174.836 174.700 0.249 0.000 0.998 117 T CA -0.620 61.586 62.100 0.178 0.000 1.128 117 T CB -0.350 68.600 68.868 0.137 0.000 1.082 117 T HN 0.434 nan 8.240 nan 0.000 0.541 118 C N 1.324 120.736 119.300 0.187 0.000 2.470 118 C HA 0.399 4.859 4.460 -0.000 0.000 0.350 118 C C 1.738 176.798 174.990 0.117 0.000 1.341 118 C CA -0.434 58.666 59.018 0.137 0.000 2.440 118 C CB 0.848 28.641 27.740 0.088 0.000 2.295 118 C HN 0.629 nan 8.230 nan 0.000 0.645 119 D N 0.819 121.234 120.400 0.024 0.000 2.121 119 D HA -0.017 4.623 4.640 -0.000 0.000 0.209 119 D C 0.322 176.597 176.300 -0.042 0.000 0.981 119 D CA 1.240 55.193 54.000 -0.080 0.000 0.875 119 D CB -0.423 40.323 40.800 -0.091 0.000 1.016 119 D HN 0.772 nan 8.370 nan 0.000 0.452 120 N N -0.057 118.633 118.700 -0.016 0.000 2.515 120 N HA 0.085 4.825 4.740 -0.000 0.000 0.279 120 N C 0.719 176.241 175.510 0.021 0.000 1.164 120 N CA -0.418 52.629 53.050 -0.005 0.000 0.982 120 N CB 1.218 39.698 38.487 -0.012 0.000 1.170 120 N HN -0.185 nan 8.380 nan 0.000 0.474 121 M N 0.909 120.521 119.600 0.019 0.000 2.089 121 M HA -0.218 4.262 4.480 -0.000 0.000 0.257 121 M C 1.301 177.621 176.300 0.033 0.000 1.071 121 M CA 1.899 57.217 55.300 0.029 0.000 1.096 121 M CB -1.125 31.470 32.600 -0.008 0.000 1.330 121 M HN 0.903 nan 8.290 nan 0.000 0.403 122 D N -1.110 119.298 120.400 0.014 0.000 2.126 122 D HA -0.257 4.383 4.640 -0.000 0.000 0.190 122 D C 1.884 178.204 176.300 0.033 0.000 1.001 122 D CA 2.166 56.178 54.000 0.020 0.000 0.841 122 D CB -0.130 40.674 40.800 0.008 0.000 0.949 122 D HN 0.671 nan 8.370 nan 0.000 0.446 123 Q N -0.062 119.756 119.800 0.030 0.000 2.077 123 Q HA -0.225 4.115 4.340 -0.000 0.000 0.206 123 Q C 2.342 178.370 176.000 0.046 0.000 0.989 123 Q CA 1.606 57.429 55.803 0.034 0.000 0.853 123 Q CB -0.300 28.458 28.738 0.033 0.000 0.907 123 Q HN 0.407 nan 8.270 nan 0.000 0.418 124 A N 1.392 124.247 122.820 0.058 0.000 1.851 124 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 124 A C 2.041 179.669 177.584 0.074 0.000 1.195 124 A CA 1.565 53.645 52.037 0.071 0.000 0.622 124 A CB -0.760 18.295 19.000 0.092 0.000 0.831 124 A HN 0.316 nan 8.150 nan 0.000 0.444 125 I N 0.988 121.612 120.570 0.090 0.000 2.229 125 I HA -0.301 3.869 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 1.592 62.956 61.300 0.107 0.000 1.358 125 I CB -1.774 36.294 38.000 0.113 0.000 1.047 125 I HN 0.403 nan 8.210 nan 0.000 0.422 126 N N 0.647 119.378 118.700 0.050 0.000 2.270 126 N HA -0.116 4.624 4.740 -0.000 0.000 0.181 126 N C 1.795 177.319 175.510 0.024 0.000 1.016 126 N CA 0.723 53.794 53.050 0.034 0.000 0.870 126 N CB -0.038 38.465 38.487 0.027 0.000 0.979 126 N HN 0.344 nan 8.380 nan 0.000 0.431 127 R N 0.925 121.441 120.500 0.027 0.000 2.236 127 R HA 0.118 4.458 4.340 -0.000 0.000 0.208 127 R C 0.682 176.985 176.300 0.005 0.000 1.036 127 R CA 0.038 56.147 56.100 0.014 0.000 1.001 127 R CB -0.345 29.967 30.300 0.020 0.000 0.896 127 R HN 0.054 nan 8.270 nan 0.000 0.464 128 A N 0.392 123.222 122.820 0.017 0.000 3.258 128 A HA 0.479 4.799 4.320 -0.000 0.000 0.275 128 A C 0.738 178.322 177.584 -0.001 0.000 1.452 128 A CA 0.273 52.313 52.037 0.005 0.000 1.120 128 A CB -0.522 18.492 19.000 0.024 0.000 1.107 128 A HN 0.339 nan 8.150 nan 0.000 0.651 129 G N -1.137 107.658 108.800 -0.007 0.000 2.130 129 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.216 129 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.216 129 G C 0.631 175.533 174.900 0.004 0.000 0.999 129 G CA 0.183 45.278 45.100 -0.008 0.000 0.686 129 G HN 1.369 nan 8.290 nan 0.000 0.515 130 G N -0.203 108.603 108.800 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 1.000 175.906 174.900 0.009 0.000 1.380 130 G CA 0.153 45.263 45.100 0.016 0.000 1.040 130 G HN 0.784 nan 8.290 nan 0.000 0.568 131 K N -1.044 119.362 120.400 0.011 0.000 2.555 131 K HA 0.286 4.606 4.320 -0.000 0.000 0.193 131 K C 1.309 177.912 176.600 0.004 0.000 1.032 131 K CA 1.088 57.379 56.287 0.007 0.000 1.004 131 K CB 0.205 32.709 32.500 0.008 0.000 0.804 131 K HN 0.262 nan 8.250 nan 0.000 0.496 132 A N 1.151 123.974 122.820 0.006 0.000 2.387 132 A HA 0.477 4.797 4.320 -0.000 0.000 0.234 132 A C 0.905 178.486 177.584 -0.004 0.000 1.253 132 A CA 0.144 52.183 52.037 0.003 0.000 0.894 132 A CB -0.203 18.802 19.000 0.009 0.000 0.963 132 A HN 0.546 nan 8.150 nan 0.000 0.508 133 G N 0.094 108.890 108.800 -0.007 0.000 2.568 133 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.222 133 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.222 133 G C -0.502 174.385 174.900 -0.021 0.000 1.321 133 G CA -0.054 45.036 45.100 -0.017 0.000 0.893 133 G HN 0.945 nan 8.290 nan 0.000 0.569 134 N N 0.120 118.797 118.700 -0.037 0.000 2.577 134 N HA 0.269 5.009 4.740 -0.000 0.000 0.275 134 N C 0.856 176.326 175.510 -0.067 0.000 1.091 134 N CA -0.191 52.831 53.050 -0.047 0.000 0.843 134 N CB 1.596 40.050 38.487 -0.055 0.000 1.295 134 N HN 0.735 nan 8.380 nan 0.000 0.530 135 K N 2.146 122.512 120.400 -0.057 0.000 2.063 135 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 135 K C 1.639 178.173 176.600 -0.109 0.000 1.048 135 K CA 1.876 58.121 56.287 -0.071 0.000 0.928 135 K CB -0.229 32.240 32.500 -0.052 0.000 0.713 135 K HN 0.653 nan 8.250 nan 0.000 0.442 136 G N 0.662 109.395 108.800 -0.111 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 1.549 176.328 174.900 -0.202 0.000 1.216 136 G CA 1.453 46.466 45.100 -0.145 0.000 0.786 136 G HN 0.469 nan 8.290 nan 0.000 0.583 137 A N 0.855 123.562 122.820 -0.188 0.000 1.873 137 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 137 A C 2.191 179.606 177.584 -0.283 0.000 1.193 137 A CA 2.274 54.167 52.037 -0.241 0.000 0.629 137 A CB -0.649 18.251 19.000 -0.167 0.000 0.826 137 A HN 0.521 nan 8.150 nan 0.000 0.447 138 E N -0.057 120.019 120.200 -0.207 0.000 2.070 138 E HA -0.172 4.178 4.350 -0.000 0.000 0.197 138 E C 2.347 178.806 176.600 -0.235 0.000 1.004 138 E CA 1.583 57.864 56.400 -0.198 0.000 0.805 138 E CB -0.256 29.366 29.700 -0.130 0.000 0.744 138 E HN 0.611 nan 8.360 nan 0.000 0.451 139 S N 0.801 116.370 115.700 -0.218 0.000 2.359 139 S HA -0.241 4.229 4.470 -0.000 0.000 0.224 139 S C 2.131 176.542 174.600 -0.317 0.000 1.035 139 S CA 1.070 59.141 58.200 -0.214 0.000 1.018 139 S CB -0.388 62.704 63.200 -0.180 0.000 0.876 139 S HN 0.433 nan 8.310 nan 0.000 0.448 140 A N 2.390 124.925 122.820 -0.476 0.000 1.851 140 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 140 A C 2.113 179.258 177.584 -0.732 0.000 1.195 140 A CA 1.454 52.976 52.037 -0.858 0.000 0.622 140 A CB -1.044 17.169 19.000 -1.311 0.000 0.831 140 A HN 0.410 nan 8.150 nan 0.000 0.444 141 L N 0.018 120.865 121.223 -0.626 0.000 2.021 141 L HA -0.205 4.135 4.340 -0.000 0.000 0.215 141 L C 2.453 179.089 176.870 -0.389 0.000 1.074 141 L CA 2.947 57.451 54.840 -0.560 0.000 0.760 141 L CB -1.726 40.037 42.059 -0.494 0.000 0.889 141 L HN 0.457 nan 8.230 nan 0.000 0.433 142 T N 0.359 114.729 114.554 -0.307 0.000 2.746 142 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 142 T C 1.949 176.527 174.700 -0.203 0.000 1.039 142 T CA 1.479 63.448 62.100 -0.217 0.000 1.142 142 T CB -0.312 68.456 68.868 -0.167 0.000 0.866 142 T HN 0.572 nan 8.240 nan 0.000 0.444 143 A N 1.358 124.042 122.820 -0.227 0.000 1.873 143 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 143 A C 2.239 179.757 177.584 -0.110 0.000 1.193 143 A CA 1.645 53.592 52.037 -0.150 0.000 0.629 143 A CB -0.947 17.939 19.000 -0.189 0.000 0.826 143 A HN 0.536 nan 8.150 nan 0.000 0.447 144 I N -0.887 119.530 120.570 -0.255 0.000 2.052 144 I HA -0.343 3.827 4.170 -0.000 0.000 0.235 144 I C 2.637 178.676 176.117 -0.131 0.000 1.046 144 I CA 2.154 63.378 61.300 -0.127 0.000 1.308 144 I CB -0.622 37.273 38.000 -0.175 0.000 1.031 144 I HN 0.576 nan 8.210 nan 0.000 0.395 145 E N 0.568 120.676 120.200 -0.154 0.000 2.086 145 E HA -0.288 4.062 4.350 -0.000 0.000 0.200 145 E C 2.339 178.859 176.600 -0.133 0.000 1.012 145 E CA 1.706 58.025 56.400 -0.135 0.000 0.812 145 E CB 0.048 29.664 29.700 -0.141 0.000 0.743 145 E HN 0.280 nan 8.360 nan 0.000 0.453 146 M N 0.308 119.815 119.600 -0.156 0.000 2.086 146 M HA -0.126 4.354 4.480 -0.000 0.000 0.261 146 M C 2.438 178.589 176.300 -0.248 0.000 1.067 146 M CA 1.606 56.770 55.300 -0.227 0.000 1.116 146 M CB -1.389 31.041 32.600 -0.283 0.000 1.348 146 M HN 0.263 nan 8.290 nan 0.000 0.407 147 A N -0.105 122.612 122.820 -0.171 0.000 1.849 147 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 147 A C 2.480 180.002 177.584 -0.104 0.000 1.202 147 A CA 2.921 54.875 52.037 -0.139 0.000 0.629 147 A CB -1.402 17.451 19.000 -0.245 0.000 0.834 147 A HN 0.514 nan 8.150 nan 0.000 0.447 148 S N -0.690 114.824 115.700 -0.311 0.000 2.372 148 S HA -0.239 4.231 4.470 -0.000 0.000 0.227 148 S C 1.977 176.702 174.600 0.208 0.000 1.044 148 S CA 1.935 60.111 58.200 -0.040 0.000 1.050 148 S CB -0.647 62.542 63.200 -0.019 0.000 0.901 148 S HN 0.634 nan 8.310 nan 0.000 0.447 149 L N 0.623 121.930 121.223 0.139 0.000 2.013 149 L HA -0.067 4.273 4.340 -0.000 0.000 0.212 149 L C 2.054 179.359 176.870 0.726 0.000 1.073 149 L CA 2.113 57.115 54.840 0.270 0.000 0.753 149 L CB -0.966 41.217 42.059 0.206 0.000 0.890 149 L HN 0.343 nan 8.230 nan 0.000 0.432 150 F N 0.010 120.175 119.950 0.359 0.000 2.202 150 F HA -0.112 4.415 4.527 -0.000 0.000 0.301 150 F C 1.301 177.221 175.800 0.200 0.000 1.082 150 F CA 0.773 58.996 58.000 0.372 0.000 1.313 150 F CB -0.679 38.481 39.000 0.267 0.000 1.024 150 F HN 0.210 nan 8.300 nan 0.000 0.495 151 E N -0.755 119.712 120.200 0.446 0.000 2.731 151 E HA 0.174 4.524 4.350 -0.000 0.000 0.220 151 E C 0.718 177.548 176.600 0.383 0.000 1.087 151 E CA 0.028 56.622 56.400 0.324 0.000 1.020 151 E CB -0.217 29.695 29.700 0.354 0.000 1.339 151 E HN 0.321 nan 8.360 nan 0.000 0.444 152 H N -0.271 118.906 119.070 0.179 0.000 1.800 152 H HA -0.111 4.445 4.556 -0.000 0.000 0.116 152 H C 0.660 176.084 175.328 0.161 0.000 0.918 152 H CA 1.150 57.322 56.048 0.206 0.000 0.417 152 H CB 0.020 29.968 29.762 0.311 0.000 0.317 152 H HN 0.424 nan 8.280 nan 0.000 0.211 153 H N 1.873 121.113 119.070 0.284 0.000 2.379 153 H HA 0.301 4.857 4.556 -0.000 0.000 0.308 153 H C 2.269 177.606 175.328 0.015 0.000 1.047 153 H CA 1.813 57.923 56.048 0.104 0.000 1.371 153 H CB -0.110 29.816 29.762 0.273 0.000 1.449 153 H HN 0.139 nan 8.280 nan 0.000 0.564 154 L N 0.088 120.596 121.223 -1.192 0.000 3.437 154 L HA -0.414 3.926 4.340 -0.000 0.000 0.069 154 L C -0.194 176.140 176.870 -0.893 0.000 4.438 154 L CA 3.118 57.402 54.840 -0.927 0.000 0.479 154 L CB -1.563 40.298 42.059 -0.329 0.000 3.549 154 L HN 0.767 nan 8.230 nan 0.000 0.729 155 K N 0.000 120.148 120.400 -0.420 0.000 2.780 155 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 155 K CA 0.000 56.213 56.287 -0.123 0.000 0.838 155 K CB 0.000 32.448 32.500 -0.086 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543