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 1gmu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLYLTQRLEI PAAATASVTL PIDVRVKSRV KVTLNDGRDA GLLLPRGLLL DATA SEQUENCE RGGDVLSNEE GTEFVQVIAA DEEVSVVRCD DPFMLAKACY ALGNRHVPLQ DATA SEQUENCE IMPGELRYHH DHVLDDMLRQ FGLTVTFGQL PFEPEAGA 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 0.000 176.131 176.300 -0.282 0.000 1.140 1 M CA 0.000 55.173 55.300 -0.212 0.000 0.988 1 M CB 0.000 32.404 32.600 -0.328 0.000 1.302 2 L N 5.319 126.370 121.223 -0.287 0.000 2.313 2 L HA 0.441 4.782 4.340 0.003 0.000 0.282 2 L C -1.765 174.908 176.870 -0.328 0.000 1.092 2 L CA 0.507 55.221 54.840 -0.211 0.000 0.831 2 L CB 0.151 42.126 42.059 -0.139 0.000 1.159 2 L HN 0.530 nan 8.230 nan 0.000 0.442 3 Y N 5.462 125.742 120.300 -0.034 0.000 2.335 3 Y HA 0.488 5.040 4.550 0.002 0.000 0.338 3 Y C -0.339 175.539 175.900 -0.037 0.000 0.977 3 Y CA -0.719 57.364 58.100 -0.028 0.000 1.114 3 Y CB 1.562 40.008 38.460 -0.023 0.000 1.182 3 Y HN 0.416 nan 8.280 nan 0.000 0.463 4 L N 3.990 125.284 121.223 0.118 0.000 2.259 4 L HA 0.268 4.610 4.340 0.003 0.000 0.288 4 L C 0.854 177.765 176.870 0.068 0.000 1.051 4 L CA -0.241 54.632 54.840 0.055 0.000 0.824 4 L CB 0.941 43.016 42.059 0.027 0.000 1.206 4 L HN 0.805 nan 8.230 nan 0.000 0.429 5 T N -1.198 113.385 114.554 0.048 0.000 3.044 5 T HA 0.113 4.464 4.350 0.003 0.000 0.250 5 T C 0.393 175.107 174.700 0.025 0.000 1.081 5 T CA -0.098 62.022 62.100 0.033 0.000 1.040 5 T CB 0.170 69.047 68.868 0.016 0.000 0.962 5 T HN 0.642 nan 8.240 nan 0.000 0.506 6 Q N -0.095 119.722 119.800 0.028 0.000 2.462 6 Q HA 0.509 4.850 4.340 0.003 0.000 0.285 6 Q C -1.400 174.626 176.000 0.043 0.000 1.035 6 Q CA -1.310 54.512 55.803 0.032 0.000 0.799 6 Q CB 1.895 30.653 28.738 0.033 0.000 1.452 6 Q HN 0.180 nan 8.270 nan 0.000 0.404 7 R N 2.188 122.713 120.500 0.041 0.000 2.265 7 R HA 0.449 4.790 4.340 0.003 0.000 0.328 7 R C -0.882 175.448 176.300 0.051 0.000 0.969 7 R CA -0.502 55.626 56.100 0.046 0.000 0.832 7 R CB 0.813 31.132 30.300 0.032 0.000 1.139 7 R HN 0.719 nan 8.270 nan 0.000 0.457 8 L N 4.378 125.643 121.223 0.070 0.000 2.453 8 L HA 0.031 4.373 4.340 0.003 0.000 0.272 8 L C 1.316 178.207 176.870 0.034 0.000 1.182 8 L CA -0.195 54.684 54.840 0.065 0.000 0.858 8 L CB 0.873 42.984 42.059 0.087 0.000 1.120 8 L HN 0.703 nan 8.230 nan 0.000 0.474 9 E N 2.960 123.175 120.200 0.024 0.000 2.158 9 E HA 0.066 4.418 4.350 0.003 0.000 0.191 9 E C 0.369 176.971 176.600 0.003 0.000 0.982 9 E CA 1.007 57.414 56.400 0.012 0.000 0.823 9 E CB 0.250 29.956 29.700 0.009 0.000 0.766 9 E HN 0.509 nan 8.360 nan 0.000 0.468 10 I N 3.685 124.255 120.570 0.000 0.000 2.390 10 I HA 0.174 4.345 4.170 0.003 0.000 0.283 10 I C -2.236 173.861 176.117 -0.033 0.000 1.016 10 I CA -2.084 59.205 61.300 -0.018 0.000 1.151 10 I CB 1.666 39.652 38.000 -0.023 0.000 1.293 10 I HN -0.191 nan 8.210 nan 0.000 0.458 11 P HA 0.247 nan 4.420 nan 0.000 0.271 11 P C -0.695 176.512 177.300 -0.154 0.000 1.218 11 P CA -0.199 62.864 63.100 -0.061 0.000 0.780 11 P CB 1.485 33.165 31.700 -0.033 0.000 0.901 12 A N 2.089 124.734 122.820 -0.292 0.000 2.322 12 A HA 0.678 4.999 4.320 0.003 0.000 0.327 12 A C -0.048 177.315 177.584 -0.368 0.000 1.134 12 A CA -0.701 51.024 52.037 -0.520 0.000 0.831 12 A CB 0.801 19.023 19.000 -1.296 0.000 1.288 12 A HN 0.601 nan 8.150 nan 0.000 0.472 13 A N 0.555 123.202 122.820 -0.290 0.000 2.561 13 A HA 0.478 4.800 4.320 0.003 0.000 0.251 13 A C 0.861 178.428 177.584 -0.029 0.000 1.062 13 A CA 0.462 52.426 52.037 -0.121 0.000 0.761 13 A CB -0.833 18.119 19.000 -0.080 0.000 0.986 13 A HN 2.165 nan 8.150 nan 0.000 0.510 14 A N 2.877 125.715 122.820 0.030 0.000 2.498 14 A HA 0.443 4.765 4.320 0.003 0.000 0.239 14 A C 1.386 179.036 177.584 0.110 0.000 1.068 14 A CA 0.508 52.607 52.037 0.104 0.000 0.766 14 A CB -0.080 18.961 19.000 0.067 0.000 1.003 14 A HN 1.552 nan 8.150 nan 0.000 0.497 15 T N -1.295 113.346 114.554 0.144 0.000 3.001 15 T HA 0.583 4.934 4.350 0.003 0.000 0.251 15 T C 0.417 175.151 174.700 0.058 0.000 1.040 15 T CA 0.672 62.832 62.100 0.101 0.000 0.985 15 T CB -0.063 68.872 68.868 0.111 0.000 1.011 15 T HN 1.898 nan 8.240 nan 0.000 0.509 16 A N 0.993 123.847 122.820 0.057 0.000 2.540 16 A HA 0.776 5.097 4.320 0.003 0.000 0.291 16 A C -0.969 176.636 177.584 0.035 0.000 1.083 16 A CA -0.498 51.559 52.037 0.033 0.000 0.650 16 A CB 0.908 19.918 19.000 0.016 0.000 1.292 16 A HN 0.798 nan 8.150 nan 0.000 0.435 17 S N -1.050 114.664 115.700 0.023 0.000 2.595 17 S HA 0.838 5.309 4.470 0.003 0.000 0.281 17 S C -1.387 173.223 174.600 0.016 0.000 1.117 17 S CA -0.493 57.721 58.200 0.023 0.000 0.873 17 S CB 1.466 64.679 63.200 0.020 0.000 1.108 17 S HN 2.173 nan 8.310 nan 0.000 0.477 18 V N 1.340 121.264 119.914 0.017 0.000 2.668 18 V HA 0.645 4.767 4.120 0.003 0.000 0.304 18 V C -1.104 175.000 176.094 0.017 0.000 1.071 18 V CA -0.125 62.184 62.300 0.013 0.000 0.894 18 V CB 2.057 33.887 31.823 0.011 0.000 1.008 18 V HN 1.119 nan 8.190 nan 0.000 0.425 19 T N 8.633 123.198 114.554 0.017 0.000 2.753 19 T HA 0.673 5.024 4.350 0.003 0.000 0.297 19 T C -0.511 174.204 174.700 0.026 0.000 0.981 19 T CA -0.085 62.028 62.100 0.021 0.000 0.956 19 T CB 0.352 69.231 68.868 0.019 0.000 0.936 19 T HN 0.513 nan 8.240 nan 0.000 0.463 20 L N 5.699 126.941 121.223 0.031 0.000 2.388 20 L HA 0.596 4.938 4.340 0.003 0.000 0.264 20 L C -2.301 174.602 176.870 0.054 0.000 0.998 20 L CA -2.637 52.226 54.840 0.038 0.000 0.817 20 L CB 2.770 44.849 42.059 0.033 0.000 1.338 20 L HN 0.334 nan 8.230 nan 0.000 0.414 21 P HA 0.144 nan 4.420 nan 0.000 0.276 21 P C 0.727 178.095 177.300 0.112 0.000 1.261 21 P CA -0.456 62.710 63.100 0.110 0.000 0.800 21 P CB 1.597 33.366 31.700 0.116 0.000 1.066 22 I N 1.314 121.982 120.570 0.164 0.000 2.264 22 I HA -0.243 3.928 4.170 0.003 0.000 0.248 22 I C 1.805 177.990 176.117 0.113 0.000 1.111 22 I CA 1.821 63.193 61.300 0.120 0.000 1.382 22 I CB -0.963 37.114 38.000 0.129 0.000 1.060 22 I HN 0.394 nan 8.210 nan 0.000 0.418 23 D N -0.425 120.060 120.400 0.141 0.000 2.218 23 D HA -0.145 4.497 4.640 0.003 0.000 0.204 23 D C 1.878 178.217 176.300 0.064 0.000 0.976 23 D CA 1.389 55.448 54.000 0.099 0.000 0.853 23 D CB -0.502 40.349 40.800 0.085 0.000 0.939 23 D HN 0.349 nan 8.370 nan 0.000 0.481 24 V N 0.578 120.528 119.914 0.060 0.000 2.825 24 V HA 0.010 4.132 4.120 0.003 0.000 0.246 24 V C 2.452 178.568 176.094 0.037 0.000 1.068 24 V CA 0.546 62.872 62.300 0.044 0.000 1.088 24 V CB -0.393 31.455 31.823 0.040 0.000 0.733 24 V HN 0.077 nan 8.190 nan 0.000 0.468 25 R N 0.661 121.184 120.500 0.038 0.000 2.357 25 R HA -0.032 4.310 4.340 0.003 0.000 0.202 25 R C 1.607 177.918 176.300 0.018 0.000 1.047 25 R CA 1.246 57.361 56.100 0.025 0.000 1.034 25 R CB -0.083 30.227 30.300 0.018 0.000 0.875 25 R HN 0.620 nan 8.270 nan 0.000 0.473 26 V N -2.934 116.994 119.914 0.024 0.000 3.528 26 V HA 0.238 4.360 4.120 0.003 0.000 0.294 26 V C 0.283 176.389 176.094 0.020 0.000 1.404 26 V CA -0.225 62.085 62.300 0.018 0.000 1.065 26 V CB -0.099 31.736 31.823 0.020 0.000 0.904 26 V HN -0.048 nan 8.190 nan 0.000 0.435 27 K N 1.269 121.684 120.400 0.024 0.000 2.098 27 K HA 0.502 4.823 4.320 0.003 0.000 0.258 27 K C 1.029 177.644 176.600 0.023 0.000 0.973 27 K CA 0.453 56.754 56.287 0.024 0.000 0.898 27 K CB 1.825 34.342 32.500 0.028 0.000 1.057 27 K HN 0.369 nan 8.250 nan 0.000 0.447 28 S N 1.860 117.574 115.700 0.022 0.000 2.475 28 S HA 0.081 4.553 4.470 0.003 0.000 0.224 28 S C 0.504 175.122 174.600 0.030 0.000 1.042 28 S CA -0.226 57.988 58.200 0.023 0.000 0.935 28 S CB 0.201 63.411 63.200 0.016 0.000 0.801 28 S HN 0.498 nan 8.310 nan 0.000 0.509 29 R N 0.666 121.185 120.500 0.032 0.000 2.435 29 R HA 0.788 5.129 4.340 0.003 0.000 0.308 29 R C -1.744 174.583 176.300 0.046 0.000 0.975 29 R CA -0.307 55.819 56.100 0.044 0.000 0.867 29 R CB 2.098 32.419 30.300 0.033 0.000 1.171 29 R HN 0.204 nan 8.270 nan 0.000 0.470 30 V N 1.954 121.901 119.914 0.055 0.000 3.177 30 V HA 0.273 4.395 4.120 0.003 0.000 0.287 30 V C -1.521 174.597 176.094 0.040 0.000 1.465 30 V CA -0.949 61.377 62.300 0.044 0.000 1.020 30 V CB 2.468 34.311 31.823 0.033 0.000 1.152 30 V HN 0.693 nan 8.190 nan 0.000 0.448 31 K N 3.268 123.685 120.400 0.027 0.000 2.205 31 K HA 0.755 5.076 4.320 0.003 0.000 0.279 31 K C -0.625 175.975 176.600 -0.000 0.000 1.027 31 K CA -0.138 56.152 56.287 0.005 0.000 0.932 31 K CB 1.487 33.987 32.500 -0.000 0.000 1.032 31 K HN 0.972 nan 8.250 nan 0.000 0.466 32 V N -0.350 119.556 119.914 -0.013 0.000 3.167 32 V HA 0.645 4.767 4.120 0.003 0.000 0.310 32 V C -0.915 175.167 176.094 -0.020 0.000 1.207 32 V CA -0.780 61.515 62.300 -0.009 0.000 1.059 32 V CB 2.027 33.849 31.823 -0.002 0.000 1.079 32 V HN 0.727 nan 8.190 nan 0.000 0.446 33 T N 2.870 117.416 114.554 -0.013 0.000 2.841 33 T HA 0.626 4.977 4.350 0.003 0.000 0.285 33 T C -0.233 174.460 174.700 -0.011 0.000 0.991 33 T CA -0.402 61.688 62.100 -0.016 0.000 0.966 33 T CB 1.120 69.981 68.868 -0.011 0.000 0.962 33 T HN 0.718 nan 8.240 nan 0.000 0.438 34 L N 2.668 123.882 121.223 -0.015 0.000 2.476 34 L HA 0.222 4.564 4.340 0.003 0.000 0.264 34 L C 1.646 178.514 176.870 -0.003 0.000 1.224 34 L CA -0.641 54.194 54.840 -0.008 0.000 0.821 34 L CB 0.197 42.248 42.059 -0.013 0.000 1.101 34 L HN 0.578 nan 8.230 nan 0.000 0.488 35 N N 0.979 119.680 118.700 0.002 0.000 2.272 35 N HA -0.185 4.556 4.740 0.003 0.000 0.185 35 N C 0.977 176.488 175.510 0.002 0.000 1.014 35 N CA 1.342 54.394 53.050 0.004 0.000 0.870 35 N CB -0.295 38.196 38.487 0.007 0.000 0.975 35 N HN 0.686 nan 8.380 nan 0.000 0.433 36 D N -2.057 118.343 120.400 -0.000 0.000 2.340 36 D HA 0.191 4.832 4.640 0.003 0.000 0.220 36 D C 1.224 177.520 176.300 -0.006 0.000 1.039 36 D CA 0.545 54.544 54.000 -0.002 0.000 0.866 36 D CB -0.217 40.583 40.800 -0.001 0.000 0.913 36 D HN 0.183 nan 8.370 nan 0.000 0.523 37 G N -0.063 108.733 108.800 -0.007 0.000 2.213 37 G HA2 -0.303 3.659 3.960 0.003 0.000 0.236 37 G HA3 -0.303 3.659 3.960 0.003 0.000 0.236 37 G C 0.370 175.260 174.900 -0.017 0.000 0.991 37 G CA -0.249 44.845 45.100 -0.010 0.000 0.629 37 G HN 0.410 nan 8.290 nan 0.000 0.517 38 R N 1.116 121.603 120.500 -0.021 0.000 2.543 38 R HA 0.412 4.754 4.340 0.003 0.000 0.277 38 R C -0.615 175.660 176.300 -0.041 0.000 1.074 38 R CA -0.304 55.777 56.100 -0.032 0.000 1.076 38 R CB 0.363 30.642 30.300 -0.034 0.000 0.993 38 R HN 0.190 nan 8.270 nan 0.000 0.459 39 D N 0.492 120.860 120.400 -0.054 0.000 2.304 39 D HA 0.497 5.139 4.640 0.003 0.000 0.247 39 D C -0.465 175.773 176.300 -0.103 0.000 1.089 39 D CA 0.154 54.113 54.000 -0.069 0.000 0.910 39 D CB 1.654 42.411 40.800 -0.072 0.000 1.199 39 D HN 0.583 nan 8.370 nan 0.000 0.426 40 A N 0.232 122.984 122.820 -0.113 0.000 2.610 40 A HA 0.788 5.110 4.320 0.003 0.000 0.291 40 A C -0.651 176.840 177.584 -0.155 0.000 1.086 40 A CA -0.568 51.375 52.037 -0.156 0.000 0.677 40 A CB 1.838 20.779 19.000 -0.098 0.000 1.278 40 A HN 0.501 nan 8.150 nan 0.000 0.414 41 G N 0.240 108.919 108.800 -0.202 0.000 2.590 41 G HA2 0.572 4.534 3.960 0.003 0.000 0.310 41 G HA3 0.572 4.534 3.960 0.003 0.000 0.310 41 G C -0.849 174.101 174.900 0.084 0.000 1.347 41 G CA -0.551 44.512 45.100 -0.062 0.000 0.963 41 G HN 0.673 nan 8.290 nan 0.000 0.494 42 L N 1.808 123.081 121.223 0.083 0.000 2.331 42 L HA 0.403 4.745 4.340 0.003 0.000 0.278 42 L C -0.200 176.740 176.870 0.117 0.000 1.106 42 L CA -0.596 54.295 54.840 0.084 0.000 0.824 42 L CB 1.422 43.512 42.059 0.052 0.000 1.142 42 L HN 0.324 nan 8.230 nan 0.000 0.443 43 L N 5.408 126.694 121.223 0.105 0.000 2.511 43 L HA 0.372 4.714 4.340 0.003 0.000 0.252 43 L C -0.758 176.131 176.870 0.031 0.000 1.542 43 L CA 0.117 54.995 54.840 0.064 0.000 0.822 43 L CB 0.406 42.494 42.059 0.048 0.000 1.050 43 L HN 0.339 nan 8.230 nan 0.000 0.516 44 L N 1.381 122.621 121.223 0.029 0.000 2.376 44 L HA 0.713 5.055 4.340 0.003 0.000 0.267 44 L C -1.899 174.977 176.870 0.011 0.000 1.035 44 L CA -1.567 53.285 54.840 0.020 0.000 0.800 44 L CB 0.602 42.675 42.059 0.023 0.000 1.290 44 L HN 0.235 nan 8.230 nan 0.000 0.462 45 P HA 0.252 nan 4.420 nan 0.000 0.274 45 P C -0.569 176.734 177.300 0.006 0.000 1.237 45 P CA -0.502 62.601 63.100 0.004 0.000 0.793 45 P CB 0.877 32.580 31.700 0.004 0.000 0.977 46 R N -0.201 120.301 120.500 0.004 0.000 2.637 46 R HA 0.424 4.766 4.340 0.003 0.000 0.269 46 R C 1.149 177.451 176.300 0.003 0.000 1.089 46 R CA 0.459 56.562 56.100 0.004 0.000 1.177 46 R CB -0.279 30.023 30.300 0.003 0.000 1.091 46 R HN 0.848 nan 8.270 nan 0.000 0.540 47 G N 0.523 109.325 108.800 0.003 0.000 2.136 47 G HA2 -0.246 3.716 3.960 0.003 0.000 0.242 47 G HA3 -0.246 3.716 3.960 0.003 0.000 0.242 47 G C -0.093 174.806 174.900 -0.001 0.000 0.989 47 G CA -0.225 44.875 45.100 0.000 0.000 0.682 47 G HN 0.318 nan 8.290 nan 0.000 0.522 48 L N -0.388 120.836 121.223 0.002 0.000 2.344 48 L HA 0.794 5.135 4.340 0.003 0.000 0.272 48 L C 0.025 176.895 176.870 -0.001 0.000 1.035 48 L CA -1.276 53.564 54.840 0.001 0.000 0.807 48 L CB 1.676 43.738 42.059 0.006 0.000 1.237 48 L HN 0.099 nan 8.230 nan 0.000 0.442 49 L N 3.729 124.948 121.223 -0.007 0.000 2.345 49 L HA 0.435 4.777 4.340 0.003 0.000 0.274 49 L C -0.733 176.130 176.870 -0.012 0.000 0.999 49 L CA -0.107 54.725 54.840 -0.014 0.000 0.849 49 L CB 1.075 43.118 42.059 -0.027 0.000 1.220 49 L HN 0.381 nan 8.230 nan 0.000 0.422 50 L N 5.560 126.780 121.223 -0.005 0.000 2.361 50 L HA 0.434 4.775 4.340 0.003 0.000 0.278 50 L C 0.339 177.203 176.870 -0.010 0.000 1.113 50 L CA -0.384 54.455 54.840 -0.001 0.000 0.849 50 L CB 0.227 42.292 42.059 0.009 0.000 1.155 50 L HN 0.532 nan 8.230 nan 0.000 0.452 51 R N 2.018 122.511 120.500 -0.012 0.000 2.598 51 R HA 0.400 4.742 4.340 0.003 0.000 0.279 51 R C 0.136 176.431 176.300 -0.009 0.000 0.984 51 R CA -0.740 55.348 56.100 -0.020 0.000 0.999 51 R CB 1.499 31.784 30.300 -0.025 0.000 1.114 51 R HN 0.721 nan 8.270 nan 0.000 0.493 52 G N -0.470 108.323 108.800 -0.011 0.000 2.353 52 G HA2 0.299 4.260 3.960 0.003 0.000 0.239 52 G HA3 0.299 4.260 3.960 0.003 0.000 0.239 52 G C 0.899 175.799 174.900 -0.000 0.000 1.295 52 G CA 0.679 45.779 45.100 -0.002 0.000 0.884 52 G HN 0.710 nan 8.290 nan 0.000 0.537 53 G N 2.055 110.859 108.800 0.006 0.000 2.254 53 G HA2 -0.249 3.712 3.960 0.003 0.000 0.225 53 G HA3 -0.249 3.712 3.960 0.003 0.000 0.225 53 G C 0.276 175.182 174.900 0.010 0.000 1.003 53 G CA 0.277 45.380 45.100 0.006 0.000 0.622 53 G HN 0.798 nan 8.290 nan 0.000 0.507 54 D N 0.430 120.838 120.400 0.012 0.000 2.423 54 D HA 0.453 5.094 4.640 0.003 0.000 0.238 54 D C 0.418 176.738 176.300 0.033 0.000 1.142 54 D CA 0.361 54.372 54.000 0.019 0.000 0.884 54 D CB 1.663 42.473 40.800 0.017 0.000 1.199 54 D HN 0.276 nan 8.370 nan 0.000 0.438 55 V N 2.992 122.935 119.914 0.047 0.000 2.444 55 V HA 0.323 4.444 4.120 0.003 0.000 0.294 55 V C 0.209 176.364 176.094 0.102 0.000 1.022 55 V CA -0.757 61.592 62.300 0.081 0.000 0.850 55 V CB 1.278 33.155 31.823 0.090 0.000 0.992 55 V HN 0.292 nan 8.190 nan 0.000 0.426 56 L N 4.151 125.432 121.223 0.096 0.000 2.344 56 L HA 0.818 5.160 4.340 0.003 0.000 0.272 56 L C 0.321 177.239 176.870 0.081 0.000 1.035 56 L CA -0.201 54.686 54.840 0.078 0.000 0.807 56 L CB 2.014 44.099 42.059 0.044 0.000 1.237 56 L HN 0.798 nan 8.230 nan 0.000 0.442 57 S N -0.475 115.249 115.700 0.040 0.000 2.627 57 S HA 0.581 5.053 4.470 0.003 0.000 0.283 57 S C -0.935 173.612 174.600 -0.087 0.000 1.127 57 S CA -1.104 57.048 58.200 -0.080 0.000 0.863 57 S CB 1.934 65.124 63.200 -0.018 0.000 1.121 57 S HN 0.664 nan 8.310 nan 0.000 0.479 58 N N 0.330 118.929 118.700 -0.168 0.000 2.447 58 N HA 0.277 5.019 4.740 0.003 0.000 0.271 58 N C 0.735 176.205 175.510 -0.068 0.000 1.226 58 N CA -0.722 52.276 53.050 -0.085 0.000 0.980 58 N CB 0.053 38.484 38.487 -0.092 0.000 1.206 58 N HN 0.685 nan 8.380 nan 0.000 0.558 59 E N 0.103 120.287 120.200 -0.025 0.000 2.058 59 E HA -0.227 4.124 4.350 0.003 0.000 0.194 59 E C 1.038 177.625 176.600 -0.022 0.000 0.997 59 E CA 1.344 57.735 56.400 -0.015 0.000 0.801 59 E CB -0.091 29.606 29.700 -0.005 0.000 0.746 59 E HN 0.808 nan 8.360 nan 0.000 0.450 60 E N -0.385 119.793 120.200 -0.037 0.000 2.482 60 E HA -0.036 4.316 4.350 0.003 0.000 0.196 60 E C 0.966 177.538 176.600 -0.047 0.000 1.047 60 E CA 0.854 57.234 56.400 -0.033 0.000 0.869 60 E CB -0.405 29.276 29.700 -0.031 0.000 0.836 60 E HN 0.251 nan 8.360 nan 0.000 0.520 61 G N 1.787 110.521 108.800 -0.111 0.000 2.295 61 G HA2 -0.318 3.644 3.960 0.003 0.000 0.287 61 G HA3 -0.318 3.644 3.960 0.003 0.000 0.287 61 G C 0.682 175.441 174.900 -0.234 0.000 1.055 61 G CA 0.968 45.976 45.100 -0.153 0.000 0.922 61 G HN 0.522 nan 8.290 nan 0.000 0.503 62 T N -4.387 109.963 114.554 -0.341 0.000 2.975 62 T HA 0.450 4.801 4.350 0.003 0.000 0.257 62 T C 0.346 174.843 174.700 -0.338 0.000 1.003 62 T CA 0.405 62.374 62.100 -0.218 0.000 0.932 62 T CB 1.053 69.863 68.868 -0.097 0.000 1.087 62 T HN 0.215 nan 8.240 nan 0.000 0.512 63 E N 0.820 120.664 120.200 -0.594 0.000 2.224 63 E HA 0.533 4.885 4.350 0.003 0.000 0.265 63 E C -1.836 174.323 176.600 -0.734 0.000 0.878 63 E CA -0.712 55.419 56.400 -0.449 0.000 0.759 63 E CB 1.936 31.499 29.700 -0.229 0.000 1.164 63 E HN 0.388 nan 8.360 nan 0.000 0.414 64 F N 1.468 121.421 119.950 0.005 0.000 2.500 64 F HA 0.295 4.824 4.527 0.002 0.000 0.349 64 F C -0.050 175.753 175.800 0.003 0.000 1.127 64 F CA -0.932 57.071 58.000 0.005 0.000 0.998 64 F CB 1.464 40.467 39.000 0.004 0.000 1.237 64 F HN 0.017 nan 8.300 nan 0.000 0.439 65 V N 3.494 123.477 119.914 0.115 0.000 2.350 65 V HA 0.257 4.379 4.120 0.003 0.000 0.276 65 V C -0.049 176.089 176.094 0.073 0.000 1.028 65 V CA -0.764 61.579 62.300 0.071 0.000 0.860 65 V CB 1.407 33.246 31.823 0.027 0.000 0.990 65 V HN 0.715 nan 8.190 nan 0.000 0.453 66 Q N 3.971 123.808 119.800 0.062 0.000 2.295 66 Q HA 0.381 4.722 4.340 0.003 0.000 0.259 66 Q C -0.861 175.159 176.000 0.033 0.000 0.976 66 Q CA -0.369 55.462 55.803 0.047 0.000 0.923 66 Q CB 1.454 30.215 28.738 0.038 0.000 1.185 66 Q HN 0.615 nan 8.270 nan 0.000 0.410 67 V N 5.797 125.728 119.914 0.029 0.000 2.583 67 V HA 0.259 4.381 4.120 0.003 0.000 0.287 67 V C 0.185 176.289 176.094 0.018 0.000 1.051 67 V CA -0.234 62.079 62.300 0.023 0.000 1.010 67 V CB 1.102 32.938 31.823 0.021 0.000 0.988 67 V HN 0.693 nan 8.190 nan 0.000 0.478 68 I N 3.270 123.851 120.570 0.018 0.000 2.545 68 I HA 0.504 4.676 4.170 0.003 0.000 0.292 68 I C 0.378 176.507 176.117 0.020 0.000 1.040 68 I CA -0.704 60.605 61.300 0.016 0.000 1.068 68 I CB 1.750 39.759 38.000 0.016 0.000 1.251 68 I HN 0.677 nan 8.210 nan 0.000 0.424 69 A N 4.916 127.747 122.820 0.019 0.000 2.451 69 A HA 0.621 4.942 4.320 0.003 0.000 0.266 69 A C 0.570 178.176 177.584 0.038 0.000 1.119 69 A CA -0.174 51.880 52.037 0.029 0.000 0.786 69 A CB 0.063 19.077 19.000 0.023 0.000 1.061 69 A HN 0.877 nan 8.150 nan 0.000 0.503 70 A N 3.107 125.957 122.820 0.050 0.000 2.366 70 A HA 0.464 4.785 4.320 0.003 0.000 0.249 70 A C 0.014 177.631 177.584 0.055 0.000 1.084 70 A CA -0.493 51.572 52.037 0.048 0.000 0.794 70 A CB 0.088 19.119 19.000 0.051 0.000 1.034 70 A HN 0.792 nan 8.150 nan 0.000 0.491 71 D N 1.318 121.739 120.400 0.035 0.000 2.389 71 D HA 0.337 4.979 4.640 0.003 0.000 0.247 71 D C 0.057 176.377 176.300 0.033 0.000 1.128 71 D CA 0.768 54.780 54.000 0.020 0.000 0.884 71 D CB 0.670 41.470 40.800 -0.001 0.000 1.194 71 D HN 0.524 nan 8.370 nan 0.000 0.441 72 E N 0.863 121.075 120.200 0.021 0.000 2.369 72 E HA 0.224 4.575 4.350 0.003 0.000 0.270 72 E C -0.652 175.914 176.600 -0.057 0.000 0.909 72 E CA -0.825 55.601 56.400 0.043 0.000 0.775 72 E CB 1.748 31.540 29.700 0.153 0.000 1.270 72 E HN 0.273 nan 8.360 nan 0.000 0.445 73 E N 1.602 121.803 120.200 0.001 0.000 2.104 73 E HA 0.164 4.515 4.350 0.003 0.000 0.278 73 E C -0.365 176.175 176.600 -0.101 0.000 1.127 73 E CA -0.212 56.165 56.400 -0.038 0.000 0.897 73 E CB 0.486 30.343 29.700 0.262 0.000 1.043 73 E HN 0.205 nan 8.360 nan 0.000 0.410 74 V N -0.107 119.546 119.914 -0.434 0.000 2.914 74 V HA 0.549 4.670 4.120 0.003 0.000 0.314 74 V C -0.012 175.833 176.094 -0.415 0.000 1.084 74 V CA -1.061 60.999 62.300 -0.400 0.000 0.963 74 V CB 2.181 33.721 31.823 -0.472 0.000 1.025 74 V HN 0.361 nan 8.190 nan 0.000 0.432 75 S N 1.642 117.085 115.700 -0.429 0.000 2.562 75 S HA 0.724 5.196 4.470 0.003 0.000 0.275 75 S C -0.292 174.019 174.600 -0.481 0.000 1.281 75 S CA -0.460 57.500 58.200 -0.401 0.000 1.045 75 S CB 1.403 64.145 63.200 -0.763 0.000 0.962 75 S HN 0.765 nan 8.310 nan 0.000 0.503 76 V N 3.411 123.184 119.914 -0.235 0.000 2.555 76 V HA 0.473 4.595 4.120 0.003 0.000 0.302 76 V C -0.561 175.511 176.094 -0.036 0.000 1.038 76 V CA -0.670 61.547 62.300 -0.138 0.000 0.887 76 V CB 1.857 33.617 31.823 -0.104 0.000 0.991 76 V HN 0.653 nan 8.190 nan 0.000 0.434 77 V N 5.036 124.961 119.914 0.019 0.000 2.289 77 V HA 0.441 4.562 4.120 0.003 0.000 0.272 77 V C 0.060 176.188 176.094 0.056 0.000 1.026 77 V CA -0.580 61.763 62.300 0.073 0.000 0.807 77 V CB 1.007 32.918 31.823 0.145 0.000 1.044 77 V HN 0.847 nan 8.190 nan 0.000 0.443 78 R N 3.086 123.611 120.500 0.041 0.000 2.229 78 R HA 0.715 5.056 4.340 0.003 0.000 0.328 78 R C -0.953 175.371 176.300 0.039 0.000 1.009 78 R CA -0.056 56.065 56.100 0.034 0.000 0.864 78 R CB 1.129 31.442 30.300 0.023 0.000 1.085 78 R HN 0.716 nan 8.270 nan 0.000 0.453 79 C N 4.012 123.336 119.300 0.039 0.000 2.811 79 C HA 0.324 4.786 4.460 0.003 0.000 0.352 79 C C -0.323 174.689 174.990 0.036 0.000 1.098 79 C CA -0.687 58.354 59.018 0.039 0.000 1.295 79 C CB 1.496 29.261 27.740 0.042 0.000 1.758 79 C HN 0.980 nan 8.230 nan 0.000 0.488 80 D N 1.779 122.200 120.400 0.035 0.000 2.328 80 D HA 0.139 4.781 4.640 0.003 0.000 0.226 80 D C -0.190 176.135 176.300 0.042 0.000 1.066 80 D CA 0.623 54.644 54.000 0.034 0.000 0.861 80 D CB 0.197 41.015 40.800 0.030 0.000 0.912 80 D HN 0.581 nan 8.370 nan 0.000 0.521 81 D N 0.007 120.436 120.400 0.048 0.000 2.473 81 D HA 0.132 4.774 4.640 0.003 0.000 0.226 81 D C -1.802 174.543 176.300 0.075 0.000 1.089 81 D CA -2.363 51.678 54.000 0.068 0.000 0.883 81 D CB 1.670 42.512 40.800 0.069 0.000 1.029 81 D HN -0.121 nan 8.370 nan 0.000 0.517 82 P HA -0.097 nan 4.420 nan 0.000 0.218 82 P C 1.432 178.816 177.300 0.140 0.000 1.148 82 P CA 0.712 63.864 63.100 0.086 0.000 0.822 82 P CB 0.068 31.811 31.700 0.071 0.000 0.784 83 F N -0.518 119.418 119.950 -0.025 0.000 2.102 83 F HA -0.206 4.324 4.527 0.005 0.000 0.298 83 F C 2.108 177.870 175.800 -0.064 0.000 1.105 83 F CA 1.227 59.202 58.000 -0.042 0.000 1.239 83 F CB -0.262 38.716 39.000 -0.036 0.000 0.991 83 F HN -0.218 nan 8.300 nan 0.000 0.474 84 M N 0.228 119.751 119.600 -0.127 0.000 2.159 84 M HA -0.225 4.256 4.480 0.003 0.000 0.263 84 M C 2.112 178.299 176.300 -0.190 0.000 1.063 84 M CA 1.433 56.573 55.300 -0.267 0.000 1.110 84 M CB -0.465 32.066 32.600 -0.116 0.000 1.374 84 M HN 0.256 nan 8.290 nan 0.000 0.411 85 L N -0.320 120.864 121.223 -0.064 0.000 2.093 85 L HA -0.146 4.196 4.340 0.003 0.000 0.208 85 L C 2.825 179.670 176.870 -0.041 0.000 1.085 85 L CA 1.029 55.853 54.840 -0.027 0.000 0.755 85 L CB -0.843 41.228 42.059 0.020 0.000 0.904 85 L HN 0.303 nan 8.230 nan 0.000 0.435 86 A N 0.186 122.987 122.820 -0.032 0.000 1.933 86 A HA -0.212 4.110 4.320 0.003 0.000 0.218 86 A C 2.306 179.842 177.584 -0.079 0.000 1.175 86 A CA 1.543 53.574 52.037 -0.010 0.000 0.628 86 A CB -0.289 18.747 19.000 0.061 0.000 0.814 86 A HN 0.307 nan 8.150 nan 0.000 0.444 87 K N -0.353 119.898 120.400 -0.247 0.000 2.097 87 K HA -0.028 4.294 4.320 0.003 0.000 0.205 87 K C 2.276 178.662 176.600 -0.357 0.000 1.050 87 K CA 1.022 57.070 56.287 -0.400 0.000 0.938 87 K CB -0.280 31.748 32.500 -0.787 0.000 0.718 87 K HN 0.446 nan 8.250 nan 0.000 0.442 88 A N 0.934 123.586 122.820 -0.280 0.000 1.898 88 A HA -0.165 4.157 4.320 0.003 0.000 0.216 88 A C 2.374 179.943 177.584 -0.024 0.000 1.181 88 A CA 1.312 53.286 52.037 -0.106 0.000 0.620 88 A CB -0.905 18.089 19.000 -0.010 0.000 0.819 88 A HN 0.393 nan 8.150 nan 0.000 0.442 89 C N -2.209 117.089 119.300 -0.003 0.000 2.429 89 C HA -0.100 4.362 4.460 0.003 0.000 0.277 89 C C 2.485 177.510 174.990 0.058 0.000 1.262 89 C CA 1.077 60.114 59.018 0.032 0.000 1.733 89 C CB -1.518 26.251 27.740 0.048 0.000 2.010 89 C HN 0.727 nan 8.230 nan 0.000 0.483 90 Y N 2.221 122.487 120.300 -0.056 0.000 2.145 90 Y HA -0.095 4.459 4.550 0.006 0.000 0.286 90 Y C 2.466 178.355 175.900 -0.018 0.000 1.145 90 Y CA 1.475 59.553 58.100 -0.036 0.000 1.148 90 Y CB -0.791 37.635 38.460 -0.056 0.000 0.981 90 Y HN 0.226 nan 8.280 nan 0.000 0.507 91 A N 0.266 123.052 122.820 -0.055 0.000 1.908 91 A HA -0.169 4.153 4.320 0.003 0.000 0.218 91 A C 2.316 179.826 177.584 -0.123 0.000 1.181 91 A CA 1.977 53.968 52.037 -0.077 0.000 0.627 91 A CB -1.172 17.931 19.000 0.173 0.000 0.818 91 A HN 0.549 nan 8.150 nan 0.000 0.445 92 L N -0.884 120.282 121.223 -0.096 0.000 2.093 92 L HA -0.064 4.277 4.340 0.003 0.000 0.208 92 L C 2.823 179.640 176.870 -0.088 0.000 1.085 92 L CA 0.971 55.735 54.840 -0.126 0.000 0.755 92 L CB -0.735 41.231 42.059 -0.155 0.000 0.904 92 L HN 0.481 nan 8.230 nan 0.000 0.435 93 G N -0.270 108.485 108.800 -0.076 0.000 2.422 93 G HA2 -0.310 3.652 3.960 0.003 0.000 0.218 93 G HA3 -0.310 3.652 3.960 0.003 0.000 0.218 93 G C 1.354 176.229 174.900 -0.042 0.000 1.146 93 G CA 0.839 45.924 45.100 -0.026 0.000 0.769 93 G HN 0.324 nan 8.290 nan 0.000 0.547 94 N N 0.282 118.848 118.700 -0.223 0.000 2.453 94 N HA -0.026 4.716 4.740 0.003 0.000 0.183 94 N C 1.972 177.347 175.510 -0.225 0.000 1.041 94 N CA 0.496 53.380 53.050 -0.276 0.000 0.900 94 N CB -0.075 38.141 38.487 -0.451 0.000 0.961 94 N HN 0.255 nan 8.380 nan 0.000 0.443 95 R N -1.094 119.317 120.500 -0.148 0.000 2.393 95 R HA 0.165 4.507 4.340 0.003 0.000 0.244 95 R C -0.421 175.876 176.300 -0.006 0.000 0.920 95 R CA -0.113 55.915 56.100 -0.120 0.000 1.076 95 R CB -0.166 30.074 30.300 -0.099 0.000 1.119 95 R HN 0.446 nan 8.270 nan 0.000 0.524 96 H N -0.478 118.555 119.070 -0.062 0.000 2.692 96 H HA -0.125 4.431 4.556 0.001 0.000 0.316 96 H C -0.721 174.601 175.328 -0.010 0.000 1.176 96 H CA -0.190 55.840 56.048 -0.031 0.000 1.142 96 H CB -1.145 28.607 29.762 -0.017 0.000 1.475 96 H HN -0.047 nan 8.280 nan 0.000 0.423 97 V N 1.648 121.612 119.914 0.084 0.000 2.406 97 V HA 0.166 4.288 4.120 0.003 0.000 0.272 97 V C -1.558 174.590 176.094 0.089 0.000 1.043 97 V CA -1.363 60.971 62.300 0.057 0.000 0.915 97 V CB 1.243 33.031 31.823 -0.059 0.000 0.988 97 V HN 0.125 nan 8.190 nan 0.000 0.466 98 P HA 0.224 nan 4.420 nan 0.000 0.264 98 P C -0.876 176.589 177.300 0.274 0.000 1.193 98 P CA 0.021 63.225 63.100 0.174 0.000 0.763 98 P CB 0.494 32.340 31.700 0.242 0.000 0.810 99 L N 2.691 124.017 121.223 0.172 0.000 2.431 99 L HA 0.416 4.757 4.340 0.003 0.000 0.266 99 L C -0.769 176.183 176.870 0.137 0.000 0.978 99 L CA -0.573 54.403 54.840 0.228 0.000 0.822 99 L CB 2.294 44.434 42.059 0.135 0.000 1.310 99 L HN 0.242 nan 8.230 nan 0.000 0.409 100 Q N 4.451 124.389 119.800 0.229 0.000 2.314 100 Q HA 0.588 4.929 4.340 0.003 0.000 0.259 100 Q C -1.493 174.568 176.000 0.102 0.000 0.951 100 Q CA -0.431 55.429 55.803 0.095 0.000 0.909 100 Q CB 1.066 29.883 28.738 0.133 0.000 1.236 100 Q HN 0.704 nan 8.270 nan 0.000 0.444 101 I N 5.143 125.745 120.570 0.052 0.000 2.362 101 I HA 0.380 4.552 4.170 0.003 0.000 0.289 101 I C -0.373 175.765 176.117 0.035 0.000 0.994 101 I CA -0.397 60.934 61.300 0.051 0.000 1.158 101 I CB 1.329 39.354 38.000 0.041 0.000 1.315 101 I HN 0.592 nan 8.210 nan 0.000 0.451 102 M N 6.734 126.358 119.600 0.039 0.000 2.690 102 M HA 0.497 4.979 4.480 0.003 0.000 0.302 102 M C -2.658 173.659 176.300 0.028 0.000 1.234 102 M CA -1.811 53.505 55.300 0.028 0.000 0.853 102 M CB 2.093 34.709 32.600 0.027 0.000 1.748 102 M HN 0.149 nan 8.290 nan 0.000 0.469 103 P HA 0.184 nan 4.420 nan 0.000 0.270 103 P C 0.544 177.858 177.300 0.024 0.000 1.242 103 P CA 0.824 63.937 63.100 0.022 0.000 0.768 103 P CB 0.293 32.003 31.700 0.017 0.000 0.820 104 G N 2.044 110.862 108.800 0.029 0.000 2.159 104 G HA2 -0.248 3.714 3.960 0.003 0.000 0.256 104 G HA3 -0.248 3.714 3.960 0.003 0.000 0.256 104 G C -0.007 174.913 174.900 0.033 0.000 0.977 104 G CA 0.072 45.190 45.100 0.030 0.000 0.652 104 G HN 0.610 nan 8.290 nan 0.000 0.531 105 E N -0.683 119.539 120.200 0.037 0.000 2.354 105 E HA 0.610 4.962 4.350 0.003 0.000 0.283 105 E C -0.813 175.822 176.600 0.058 0.000 0.938 105 E CA -0.867 55.558 56.400 0.041 0.000 0.777 105 E CB 1.280 30.997 29.700 0.028 0.000 1.222 105 E HN 0.242 nan 8.360 nan 0.000 0.423 106 L N 3.116 124.386 121.223 0.078 0.000 2.354 106 L HA 0.721 5.063 4.340 0.003 0.000 0.269 106 L C -0.270 176.668 176.870 0.113 0.000 1.005 106 L CA -0.950 53.964 54.840 0.124 0.000 0.819 106 L CB 2.120 44.284 42.059 0.174 0.000 1.311 106 L HN 0.443 nan 8.230 nan 0.000 0.423 107 R N 1.629 122.225 120.500 0.161 0.000 2.673 107 R HA 0.656 4.998 4.340 0.003 0.000 0.281 107 R C -1.834 174.574 176.300 0.181 0.000 0.991 107 R CA -0.864 55.268 56.100 0.054 0.000 0.896 107 R CB 2.557 32.901 30.300 0.074 0.000 1.201 107 R HN 0.591 nan 8.270 nan 0.000 0.457 108 Y N -2.347 117.857 120.300 -0.160 0.000 2.609 108 Y HA 0.406 4.954 4.550 -0.003 0.000 0.336 108 Y C -0.600 174.999 175.900 -0.502 0.000 1.129 108 Y CA -1.530 56.385 58.100 -0.308 0.000 1.040 108 Y CB 0.752 39.194 38.460 -0.029 0.000 1.310 108 Y HN 0.383 nan 8.280 nan 0.000 0.460 109 H N 2.434 121.291 119.070 -0.355 0.000 3.070 109 H HA -0.024 4.534 4.556 0.005 0.000 0.313 109 H C 0.324 175.646 175.328 -0.011 0.000 0.997 109 H CA 0.821 56.720 56.048 -0.249 0.000 1.438 109 H CB 0.225 29.930 29.762 -0.095 0.000 1.455 109 H HN 0.791 nan 8.280 nan 0.000 0.575 110 H N 3.393 122.488 119.070 0.041 0.000 3.167 110 H HA -0.121 4.438 4.556 0.006 0.000 0.306 110 H C -0.372 175.063 175.328 0.178 0.000 0.965 110 H CA 0.775 56.884 56.048 0.102 0.000 1.408 110 H CB 0.418 30.336 29.762 0.259 0.000 1.406 110 H HN 0.610 nan 8.280 nan 0.000 0.576 111 D N 3.836 124.018 120.400 -0.364 0.000 2.613 111 D HA -0.012 4.630 4.640 0.003 0.000 0.230 111 D C 0.469 176.644 176.300 -0.207 0.000 1.365 111 D CA -0.520 53.352 54.000 -0.213 0.000 0.976 111 D CB 0.607 41.436 40.800 0.048 0.000 1.415 111 D HN 0.768 nan 8.370 nan 0.000 0.589 112 H N 2.863 121.745 119.070 -0.313 0.000 2.387 112 H HA -0.086 4.465 4.556 -0.007 0.000 0.299 112 H C 1.595 176.898 175.328 -0.042 0.000 1.099 112 H CA 2.281 58.255 56.048 -0.125 0.000 1.315 112 H CB 0.373 30.100 29.762 -0.059 0.000 1.380 112 H HN 0.219 nan 8.280 nan 0.000 0.513 113 V N 0.453 120.310 119.914 -0.096 0.000 2.343 113 V HA -0.246 3.876 4.120 0.003 0.000 0.247 113 V C 2.654 178.670 176.094 -0.129 0.000 1.051 113 V CA 1.840 64.061 62.300 -0.131 0.000 1.036 113 V CB -0.593 31.197 31.823 -0.055 0.000 0.654 113 V HN 0.400 nan 8.190 nan 0.000 0.451 114 L N -0.347 120.834 121.223 -0.070 0.000 2.093 114 L HA -0.139 4.203 4.340 0.003 0.000 0.208 114 L C 2.366 179.235 176.870 -0.001 0.000 1.085 114 L CA 1.305 56.108 54.840 -0.062 0.000 0.755 114 L CB -0.780 41.220 42.059 -0.099 0.000 0.904 114 L HN 0.325 nan 8.230 nan 0.000 0.435 115 D N 0.321 120.749 120.400 0.048 0.000 2.092 115 D HA -0.194 4.448 4.640 0.003 0.000 0.193 115 D C 1.814 178.091 176.300 -0.038 0.000 0.994 115 D CA 1.338 55.386 54.000 0.081 0.000 0.828 115 D CB -0.270 40.579 40.800 0.082 0.000 0.963 115 D HN 0.271 nan 8.370 nan 0.000 0.450 116 D N 0.053 120.340 120.400 -0.188 0.000 2.144 116 D HA -0.134 4.508 4.640 0.003 0.000 0.199 116 D C 2.009 178.213 176.300 -0.160 0.000 0.984 116 D CA 0.432 54.316 54.000 -0.193 0.000 0.834 116 D CB -0.199 40.425 40.800 -0.293 0.000 0.955 116 D HN 0.174 nan 8.370 nan 0.000 0.465 117 M N 0.513 120.015 119.600 -0.162 0.000 2.175 117 M HA -0.104 4.377 4.480 0.003 0.000 0.264 117 M C 1.955 178.095 176.300 -0.266 0.000 1.063 117 M CA 0.998 56.170 55.300 -0.213 0.000 1.119 117 M CB -0.211 32.288 32.600 -0.169 0.000 1.377 117 M HN -0.002 nan 8.290 nan 0.000 0.415 118 L N -0.625 120.552 121.223 -0.077 0.000 2.217 118 L HA -0.142 4.199 4.340 0.003 0.000 0.211 118 L C 2.424 179.327 176.870 0.055 0.000 1.107 118 L CA 0.705 55.602 54.840 0.094 0.000 0.783 118 L CB -0.500 41.673 42.059 0.190 0.000 0.919 118 L HN 0.295 nan 8.230 nan 0.000 0.442 119 R N 0.260 120.751 120.500 -0.015 0.000 2.193 119 R HA -0.191 4.151 4.340 0.003 0.000 0.229 119 R C 2.260 178.529 176.300 -0.052 0.000 1.110 119 R CA 1.250 57.347 56.100 -0.006 0.000 0.988 119 R CB -0.178 30.114 30.300 -0.014 0.000 0.871 119 R HN 0.552 nan 8.270 nan 0.000 0.458 120 Q N -0.511 119.183 119.800 -0.177 0.000 2.369 120 Q HA -0.096 4.245 4.340 0.003 0.000 0.206 120 Q C 0.816 176.709 176.000 -0.178 0.000 0.963 120 Q CA 1.117 56.789 55.803 -0.219 0.000 0.894 120 Q CB -0.005 28.532 28.738 -0.335 0.000 0.965 120 Q HN 0.241 nan 8.270 nan 0.000 0.475 121 F N 0.626 120.561 119.950 -0.026 0.000 2.780 121 F HA 0.317 4.847 4.527 0.004 0.000 0.299 121 F C 1.606 177.386 175.800 -0.034 0.000 1.146 121 F CA 0.630 58.605 58.000 -0.041 0.000 1.428 121 F CB 0.478 39.444 39.000 -0.055 0.000 1.115 121 F HN 0.317 nan 8.300 nan 0.000 0.583 122 G N 0.304 109.184 108.800 0.134 0.000 2.159 122 G HA2 -0.240 3.722 3.960 0.003 0.000 0.227 122 G HA3 -0.240 3.722 3.960 0.003 0.000 0.227 122 G C 0.142 175.092 174.900 0.085 0.000 0.986 122 G CA -0.306 44.845 45.100 0.085 0.000 0.651 122 G HN 0.216 nan 8.290 nan 0.000 0.523 123 L N 1.318 122.609 121.223 0.114 0.000 2.395 123 L HA 0.525 4.866 4.340 0.003 0.000 0.269 123 L C 0.630 177.550 176.870 0.083 0.000 1.133 123 L CA -0.291 54.610 54.840 0.101 0.000 0.812 123 L CB 1.259 43.399 42.059 0.136 0.000 1.125 123 L HN 0.079 nan 8.230 nan 0.000 0.452 124 T N 2.431 117.029 114.554 0.072 0.000 2.733 124 T HA 0.382 4.734 4.350 0.003 0.000 0.294 124 T C -0.196 174.549 174.700 0.075 0.000 0.956 124 T CA -0.357 61.782 62.100 0.065 0.000 0.987 124 T CB 0.965 69.864 68.868 0.052 0.000 0.920 124 T HN 0.192 nan 8.240 nan 0.000 0.470 125 V N 5.146 125.111 119.914 0.085 0.000 2.384 125 V HA 0.556 4.678 4.120 0.003 0.000 0.287 125 V C 0.740 176.890 176.094 0.094 0.000 1.020 125 V CA -0.784 61.574 62.300 0.097 0.000 0.850 125 V CB 1.294 33.196 31.823 0.132 0.000 0.987 125 V HN 1.073 nan 8.190 nan 0.000 0.436 126 T N 1.721 116.318 114.554 0.072 0.000 2.804 126 T HA 0.804 5.156 4.350 0.003 0.000 0.272 126 T C -0.843 173.924 174.700 0.110 0.000 0.986 126 T CA -0.652 61.500 62.100 0.087 0.000 0.999 126 T CB 2.024 70.924 68.868 0.054 0.000 1.307 126 T HN 0.369 nan 8.240 nan 0.000 0.586 127 F N -0.668 119.242 119.950 -0.068 0.000 2.577 127 F HA 0.763 5.292 4.527 0.003 0.000 0.318 127 F C -0.197 175.539 175.800 -0.107 0.000 1.065 127 F CA -0.142 57.782 58.000 -0.126 0.000 0.929 127 F CB 1.848 40.715 39.000 -0.222 0.000 1.237 127 F HN 1.085 nan 8.300 nan 0.000 0.468 128 G N 2.896 110.986 108.800 -1.183 0.000 2.646 128 G HA2 0.357 4.319 3.960 0.003 0.000 0.291 128 G HA3 0.357 4.319 3.960 0.003 0.000 0.291 128 G C -2.260 172.102 174.900 -0.897 0.000 1.445 128 G CA -0.786 43.852 45.100 -0.769 0.000 0.814 128 G HN 0.464 nan 8.290 nan 0.000 0.495 129 Q N 0.875 120.424 119.800 -0.417 0.000 2.509 129 Q HA 0.484 4.826 4.340 0.003 0.000 0.236 129 Q C -0.658 175.250 176.000 -0.154 0.000 1.073 129 Q CA -0.019 55.641 55.803 -0.238 0.000 0.867 129 Q CB 1.359 30.051 28.738 -0.078 0.000 1.181 129 Q HN 0.417 nan 8.270 nan 0.000 0.526 130 L N 2.780 123.909 121.223 -0.157 0.000 2.376 130 L HA 0.604 4.945 4.340 0.003 0.000 0.258 130 L C -2.328 174.533 176.870 -0.016 0.000 1.013 130 L CA -2.401 52.390 54.840 -0.082 0.000 0.822 130 L CB 2.571 44.571 42.059 -0.100 0.000 1.388 130 L HN 0.251 nan 8.230 nan 0.000 0.413 131 P HA 0.027 nan 4.420 nan 0.000 0.269 131 P C -1.246 176.140 177.300 0.143 0.000 1.209 131 P CA 0.111 63.251 63.100 0.067 0.000 0.776 131 P CB 0.606 32.328 31.700 0.038 0.000 0.876 132 F N 2.695 122.620 119.950 -0.042 0.000 2.445 132 F HA 0.316 4.846 4.527 0.006 0.000 0.348 132 F C -0.297 175.472 175.800 -0.051 0.000 1.125 132 F CA -0.945 57.014 58.000 -0.070 0.000 0.983 132 F CB 1.328 40.257 39.000 -0.117 0.000 1.198 132 F HN 0.137 nan 8.300 nan 0.000 0.436 133 E N 8.147 128.160 120.200 -0.312 0.000 2.683 133 E HA 0.253 4.605 4.350 0.003 0.000 0.224 133 E C -2.671 173.647 176.600 -0.471 0.000 1.046 133 E CA -1.864 54.321 56.400 -0.358 0.000 0.811 133 E CB 1.047 30.659 29.700 -0.148 0.000 1.296 133 E HN 0.362 nan 8.360 nan 0.000 0.421 134 P HA 0.021 nan 4.420 nan 0.000 0.272 134 P C 0.161 177.316 177.300 -0.243 0.000 1.223 134 P CA -0.268 62.516 63.100 -0.528 0.000 0.784 134 P CB 1.132 32.453 31.700 -0.631 0.000 0.923 135 E N 0.374 120.495 120.200 -0.131 0.000 2.437 135 E HA 0.127 4.479 4.350 0.003 0.000 0.263 135 E C 0.436 176.988 176.600 -0.080 0.000 1.030 135 E CA 0.190 56.542 56.400 -0.079 0.000 0.934 135 E CB 0.011 29.688 29.700 -0.038 0.000 0.943 135 E HN 0.486 nan 8.360 nan 0.000 0.444 136 A N 1.466 124.249 122.820 -0.062 0.000 2.540 136 A HA 0.432 4.753 4.320 0.003 0.000 0.239 136 A C 0.777 178.333 177.584 -0.047 0.000 1.061 136 A CA 0.771 52.776 52.037 -0.053 0.000 0.758 136 A CB -0.238 18.738 19.000 -0.039 0.000 0.991 136 A HN 0.801 nan 8.150 nan 0.000 0.502 137 G N 0.104 108.875 108.800 -0.048 0.000 3.209 137 G HA2 0.520 4.481 3.960 0.003 0.000 0.686 137 G HA3 0.520 4.481 3.960 0.003 0.000 0.686 137 G C -0.375 174.489 174.900 -0.059 0.000 1.065 137 G CA -0.178 44.893 45.100 -0.048 0.000 0.812 137 G HN 2.298 nan 8.290 nan 0.000 0.573 138 A N 0.000 122.784 122.820 -0.059 0.000 2.254 138 A HA 0.000 4.322 4.320 0.003 0.000 0.244 138 A CA 0.000 51.998 52.037 -0.065 0.000 0.836 138 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486