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 1w00_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLPTAQEVQG LMARYIELVD VGDIEAIVQM YADDATVEDP FGQPPIHGRE DATA SEQUENCE QIAAFYRQGL GXXKVRACLT GPVRASHNGC GAMPFRVEMV WNGQPCALDV DATA SEQUENCE ILVMRFDEHG RIQTMQAYWS EVNLSVR 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.523 175.510 0.021 0.000 1.280 2 N CA 0.000 53.077 53.050 0.044 0.000 0.885 2 N CB 0.000 38.512 38.487 0.041 0.000 1.341 3 L N -0.784 120.442 121.223 0.005 0.000 2.316 3 L HA 0.447 4.795 4.340 0.013 0.000 0.207 3 L C -1.432 175.429 176.870 -0.014 0.000 1.070 3 L CA 1.049 55.880 54.840 -0.015 0.000 0.820 3 L CB -1.713 40.319 42.059 -0.044 0.000 0.992 3 L HN 0.000 nan 8.230 nan 0.000 0.466 4 P HA 0.270 nan 4.420 nan 0.000 0.265 4 P C 0.362 177.635 177.300 -0.044 0.000 1.193 4 P CA 0.630 63.688 63.100 -0.071 0.000 0.765 4 P CB 0.246 31.843 31.700 -0.172 0.000 0.823 5 T N -0.557 113.974 114.554 -0.038 0.000 2.788 5 T HA 0.373 4.730 4.350 0.013 0.000 0.287 5 T C 1.449 176.133 174.700 -0.028 0.000 1.007 5 T CA -0.111 61.992 62.100 0.006 0.000 1.005 5 T CB 0.581 69.459 68.868 0.016 0.000 1.012 5 T HN 0.311 nan 8.240 nan 0.000 0.530 6 A N 0.577 123.393 122.820 -0.007 0.000 1.892 6 A HA -0.181 4.147 4.320 0.013 0.000 0.218 6 A C 2.473 180.013 177.584 -0.074 0.000 1.188 6 A CA 2.049 54.034 52.037 -0.087 0.000 0.631 6 A CB -1.244 17.654 19.000 -0.171 0.000 0.822 6 A HN 0.942 nan 8.150 nan 0.000 0.447 7 Q N -0.715 119.058 119.800 -0.045 0.000 2.170 7 Q HA -0.189 4.159 4.340 0.013 0.000 0.203 7 Q C 1.948 177.902 176.000 -0.077 0.000 0.976 7 Q CA 1.561 57.335 55.803 -0.049 0.000 0.858 7 Q CB -0.182 28.540 28.738 -0.027 0.000 0.907 7 Q HN 0.786 nan 8.270 nan 0.000 0.433 8 E N -0.061 120.081 120.200 -0.096 0.000 2.152 8 E HA -0.119 4.239 4.350 0.013 0.000 0.192 8 E C 2.080 178.536 176.600 -0.240 0.000 0.983 8 E CA 0.927 57.240 56.400 -0.144 0.000 0.818 8 E CB 0.113 29.730 29.700 -0.138 0.000 0.758 8 E HN 0.125 nan 8.360 nan 0.000 0.467 9 V N 1.896 121.664 119.914 -0.243 0.000 2.295 9 V HA -0.295 3.833 4.120 0.013 0.000 0.246 9 V C 2.303 178.280 176.094 -0.194 0.000 1.049 9 V CA 1.882 63.989 62.300 -0.322 0.000 1.024 9 V CB -0.545 31.185 31.823 -0.155 0.000 0.648 9 V HN 0.273 nan 8.190 nan 0.000 0.447 10 Q N 0.094 119.828 119.800 -0.110 0.000 2.096 10 Q HA -0.169 4.179 4.340 0.013 0.000 0.204 10 Q C 2.379 178.341 176.000 -0.062 0.000 0.982 10 Q CA 1.788 57.555 55.803 -0.060 0.000 0.850 10 Q CB -0.612 28.099 28.738 -0.044 0.000 0.901 10 Q HN 0.711 nan 8.270 nan 0.000 0.422 11 G N 1.155 109.901 108.800 -0.089 0.000 2.404 11 G HA2 -0.202 3.766 3.960 0.013 0.000 0.215 11 G HA3 -0.202 3.766 3.960 0.013 0.000 0.215 11 G C 1.449 176.300 174.900 -0.081 0.000 1.174 11 G CA 0.469 45.524 45.100 -0.075 0.000 0.780 11 G HN 0.153 nan 8.290 nan 0.000 0.537 12 L N -0.194 120.930 121.223 -0.165 0.000 2.046 12 L HA -0.036 4.312 4.340 0.013 0.000 0.208 12 L C 3.086 179.970 176.870 0.024 0.000 1.077 12 L CA 1.058 55.804 54.840 -0.156 0.000 0.747 12 L CB -0.272 41.469 42.059 -0.529 0.000 0.896 12 L HN 0.237 nan 8.230 nan 0.000 0.432 13 M N -1.109 118.513 119.600 0.037 0.000 2.254 13 M HA -0.105 4.383 4.480 0.013 0.000 0.265 13 M C 2.459 178.818 176.300 0.098 0.000 1.066 13 M CA 1.464 56.840 55.300 0.127 0.000 1.123 13 M CB -0.388 32.279 32.600 0.110 0.000 1.388 13 M HN 0.290 nan 8.290 nan 0.000 0.425 14 A N 0.585 123.430 122.820 0.042 0.000 1.930 14 A HA -0.169 4.159 4.320 0.013 0.000 0.217 14 A C 2.165 179.764 177.584 0.024 0.000 1.175 14 A CA 1.626 53.679 52.037 0.026 0.000 0.627 14 A CB -0.679 18.325 19.000 0.005 0.000 0.815 14 A HN 0.473 nan 8.150 nan 0.000 0.443 15 R N -1.729 118.788 120.500 0.028 0.000 2.073 15 R HA -0.216 4.132 4.340 0.013 0.000 0.234 15 R C 2.074 178.386 176.300 0.020 0.000 1.134 15 R CA 2.029 58.138 56.100 0.014 0.000 0.952 15 R CB -0.636 29.671 30.300 0.012 0.000 0.850 15 R HN 0.570 nan 8.270 nan 0.000 0.433 16 Y N 1.266 121.538 120.300 -0.048 0.000 2.114 16 Y HA -0.267 4.290 4.550 0.011 0.000 0.282 16 Y C 1.981 177.819 175.900 -0.104 0.000 1.165 16 Y CA 1.831 59.891 58.100 -0.068 0.000 1.148 16 Y CB -0.135 38.296 38.460 -0.048 0.000 0.972 16 Y HN 0.064 nan 8.280 nan 0.000 0.504 17 I N 0.763 121.309 120.570 -0.040 0.000 2.226 17 I HA -0.263 3.915 4.170 0.013 0.000 0.245 17 I C 2.211 178.228 176.117 -0.167 0.000 1.100 17 I CA 1.670 62.870 61.300 -0.166 0.000 1.374 17 I CB -1.343 36.599 38.000 -0.098 0.000 1.057 17 I HN 0.427 nan 8.210 nan 0.000 0.413 18 E N 0.799 120.935 120.200 -0.108 0.000 2.077 18 E HA -0.196 4.162 4.350 0.013 0.000 0.193 18 E C 2.412 178.939 176.600 -0.121 0.000 0.989 18 E CA 1.043 57.391 56.400 -0.087 0.000 0.800 18 E CB -0.153 29.514 29.700 -0.055 0.000 0.746 18 E HN 0.437 nan 8.360 nan 0.000 0.452 19 L N 0.544 121.664 121.223 -0.171 0.000 2.056 19 L HA -0.161 4.187 4.340 0.013 0.000 0.207 19 L C 2.490 179.220 176.870 -0.232 0.000 1.078 19 L CA 0.642 55.367 54.840 -0.192 0.000 0.749 19 L CB -0.377 41.550 42.059 -0.220 0.000 0.901 19 L HN 0.052 nan 8.230 nan 0.000 0.433 20 V N 0.007 119.719 119.914 -0.336 0.000 2.343 20 V HA -0.310 3.818 4.120 0.013 0.000 0.247 20 V C 2.168 178.182 176.094 -0.134 0.000 1.051 20 V CA 2.142 64.278 62.300 -0.273 0.000 1.036 20 V CB -0.463 31.160 31.823 -0.332 0.000 0.654 20 V HN 0.471 nan 8.190 nan 0.000 0.451 21 D N 0.226 120.556 120.400 -0.115 0.000 2.144 21 D HA -0.148 4.500 4.640 0.013 0.000 0.199 21 D C 1.961 178.231 176.300 -0.050 0.000 0.984 21 D CA 1.651 55.616 54.000 -0.058 0.000 0.834 21 D CB 0.016 40.789 40.800 -0.044 0.000 0.955 21 D HN 0.409 nan 8.370 nan 0.000 0.465 22 V N -3.403 116.472 119.914 -0.065 0.000 3.052 22 V HA 0.364 4.492 4.120 0.013 0.000 0.254 22 V C 1.623 177.687 176.094 -0.050 0.000 1.100 22 V CA 0.873 63.143 62.300 -0.050 0.000 1.112 22 V CB -0.351 31.441 31.823 -0.051 0.000 0.738 22 V HN 0.290 nan 8.190 nan 0.000 0.469 23 G N 0.519 109.279 108.800 -0.067 0.000 2.149 23 G HA2 -0.235 3.733 3.960 0.013 0.000 0.235 23 G HA3 -0.235 3.733 3.960 0.013 0.000 0.235 23 G C -0.108 174.757 174.900 -0.058 0.000 1.018 23 G CA 0.309 45.376 45.100 -0.056 0.000 0.728 23 G HN 0.643 nan 8.290 nan 0.000 0.508 24 D N 0.386 120.737 120.400 -0.080 0.000 2.453 24 D HA 0.370 5.018 4.640 0.013 0.000 0.223 24 D C 1.863 178.107 176.300 -0.093 0.000 1.183 24 D CA -0.478 53.480 54.000 -0.070 0.000 0.933 24 D CB -0.005 40.755 40.800 -0.066 0.000 1.038 24 D HN 0.318 nan 8.370 nan 0.000 0.513 25 I N 2.331 122.864 120.570 -0.062 0.000 2.226 25 I HA -0.237 3.941 4.170 0.013 0.000 0.245 25 I C 2.083 178.176 176.117 -0.041 0.000 1.100 25 I CA 0.698 61.964 61.300 -0.057 0.000 1.374 25 I CB 0.105 38.115 38.000 0.017 0.000 1.057 25 I HN 0.289 nan 8.210 nan 0.000 0.413 26 E N 1.217 121.407 120.200 -0.016 0.000 2.077 26 E HA -0.204 4.154 4.350 0.013 0.000 0.193 26 E C 2.332 178.931 176.600 -0.002 0.000 0.989 26 E CA 1.559 57.961 56.400 0.003 0.000 0.800 26 E CB -0.486 29.217 29.700 0.005 0.000 0.746 26 E HN 0.514 nan 8.360 nan 0.000 0.452 27 A N 1.222 124.026 122.820 -0.027 0.000 1.930 27 A HA -0.111 4.217 4.320 0.013 0.000 0.217 27 A C 2.376 179.940 177.584 -0.033 0.000 1.175 27 A CA 1.013 53.035 52.037 -0.027 0.000 0.627 27 A CB -0.615 18.359 19.000 -0.043 0.000 0.815 27 A HN 0.162 nan 8.150 nan 0.000 0.443 28 I N -0.397 120.114 120.570 -0.098 0.000 2.142 28 I HA -0.215 3.963 4.170 0.013 0.000 0.240 28 I C 2.330 178.475 176.117 0.048 0.000 1.078 28 I CA 1.238 62.452 61.300 -0.144 0.000 1.343 28 I CB -0.438 37.283 38.000 -0.466 0.000 1.046 28 I HN 0.141 nan 8.210 nan 0.000 0.405 29 V N 0.427 120.375 119.914 0.057 0.000 2.392 29 V HA -0.324 3.804 4.120 0.013 0.000 0.249 29 V C 2.372 178.606 176.094 0.233 0.000 1.059 29 V CA 1.802 64.229 62.300 0.211 0.000 1.051 29 V CB -0.794 31.108 31.823 0.133 0.000 0.658 29 V HN 0.493 nan 8.190 nan 0.000 0.455 30 Q N -1.046 118.831 119.800 0.129 0.000 2.291 30 Q HA -0.127 4.221 4.340 0.013 0.000 0.206 30 Q C 2.204 178.274 176.000 0.118 0.000 0.976 30 Q CA 1.252 57.119 55.803 0.107 0.000 0.875 30 Q CB -0.171 28.603 28.738 0.059 0.000 0.927 30 Q HN 0.610 nan 8.270 nan 0.000 0.450 31 M N -0.641 119.028 119.600 0.116 0.000 2.394 31 M HA -0.081 4.407 4.480 0.013 0.000 0.264 31 M C -0.106 176.193 176.300 -0.000 0.000 1.073 31 M CA 0.785 56.116 55.300 0.052 0.000 1.111 31 M CB 0.138 32.745 32.600 0.011 0.000 1.401 31 M HN 0.069 nan 8.290 nan 0.000 0.448 32 Y N 0.033 120.394 120.300 0.101 0.000 2.316 32 Y HA 0.438 4.995 4.550 0.012 0.000 0.324 32 Y C 0.603 176.547 175.900 0.073 0.000 1.267 32 Y CA -1.029 57.122 58.100 0.084 0.000 1.311 32 Y CB 0.547 39.065 38.460 0.097 0.000 1.267 32 Y HN 0.002 nan 8.280 nan 0.000 0.516 33 A N 1.004 123.970 122.820 0.244 0.000 2.264 33 A HA 0.246 4.574 4.320 0.013 0.000 0.304 33 A C 0.681 178.353 177.584 0.145 0.000 1.100 33 A CA -0.602 51.531 52.037 0.160 0.000 0.839 33 A CB 0.266 19.352 19.000 0.143 0.000 1.121 33 A HN 0.840 nan 8.150 nan 0.000 0.496 34 D N 0.473 120.930 120.400 0.095 0.000 2.158 34 D HA -0.149 4.499 4.640 0.013 0.000 0.197 34 D C 0.809 177.155 176.300 0.078 0.000 0.995 34 D CA 1.977 56.022 54.000 0.075 0.000 0.846 34 D CB -0.026 40.803 40.800 0.048 0.000 0.941 34 D HN 0.726 nan 8.370 nan 0.000 0.456 35 D N -0.145 120.303 120.400 0.081 0.000 2.342 35 D HA 0.176 4.824 4.640 0.013 0.000 0.221 35 D C 0.501 176.849 176.300 0.081 0.000 1.101 35 D CA -0.202 53.841 54.000 0.072 0.000 0.837 35 D CB -0.252 40.580 40.800 0.053 0.000 0.938 35 D HN -0.009 nan 8.370 nan 0.000 0.508 36 A N 1.205 124.091 122.820 0.111 0.000 2.507 36 A HA 0.415 4.742 4.320 0.013 0.000 0.235 36 A C 0.728 178.359 177.584 0.078 0.000 1.070 36 A CA 0.262 52.382 52.037 0.138 0.000 0.768 36 A CB 0.070 19.254 19.000 0.307 0.000 1.011 36 A HN 0.348 nan 8.150 nan 0.000 0.502 37 T N -1.355 113.239 114.554 0.066 0.000 2.893 37 T HA 0.630 4.988 4.350 0.013 0.000 0.291 37 T C -0.812 173.879 174.700 -0.015 0.000 1.028 37 T CA -0.718 61.392 62.100 0.016 0.000 0.995 37 T CB 1.389 70.267 68.868 0.018 0.000 1.051 37 T HN 0.707 nan 8.240 nan 0.000 0.470 38 V N 2.370 122.211 119.914 -0.121 0.000 2.487 38 V HA 0.504 4.632 4.120 0.013 0.000 0.298 38 V C -0.507 175.462 176.094 -0.208 0.000 1.028 38 V CA -0.728 61.456 62.300 -0.194 0.000 0.860 38 V CB 1.659 33.195 31.823 -0.478 0.000 0.991 38 V HN 1.023 nan 8.190 nan 0.000 0.427 39 E N 3.417 123.552 120.200 -0.108 0.000 2.331 39 E HA 0.456 4.813 4.350 0.013 0.000 0.243 39 E C -1.443 175.130 176.600 -0.045 0.000 0.925 39 E CA -0.406 55.939 56.400 -0.092 0.000 0.760 39 E CB 1.633 31.337 29.700 0.008 0.000 1.254 39 E HN 0.596 nan 8.360 nan 0.000 0.419 40 D N 3.910 124.266 120.400 -0.074 0.000 2.478 40 D HA 0.184 4.832 4.640 0.013 0.000 0.240 40 D C -2.630 173.779 176.300 0.182 0.000 1.364 40 D CA -1.884 52.200 54.000 0.139 0.000 0.987 40 D CB 1.678 42.656 40.800 0.297 0.000 1.328 40 D HN 0.117 nan 8.370 nan 0.000 0.584 41 P HA 0.238 nan 4.420 nan 0.000 0.277 41 P C -0.018 177.093 177.300 -0.314 0.000 1.240 41 P CA -0.576 62.270 63.100 -0.424 0.000 0.798 41 P CB 0.630 31.513 31.700 -1.362 0.000 0.979 42 F N 1.715 121.389 119.950 -0.460 0.000 2.607 42 F HA 0.301 4.835 4.527 0.013 0.000 0.374 42 F C 1.459 177.025 175.800 -0.391 0.000 1.104 42 F CA 2.208 59.917 58.000 -0.486 0.000 1.296 42 F CB -0.074 38.372 39.000 -0.925 0.000 1.085 42 F HN 0.737 nan 8.300 nan 0.000 0.584 43 G N 3.346 111.537 108.800 -1.015 0.000 2.316 43 G HA2 -0.160 3.808 3.960 0.013 0.000 0.203 43 G HA3 -0.160 3.808 3.960 0.013 0.000 0.203 43 G C -0.032 174.596 174.900 -0.454 0.000 0.999 43 G CA -0.283 44.398 45.100 -0.698 0.000 0.649 43 G HN 0.624 nan 8.290 nan 0.000 0.489 44 Q N 1.559 121.125 119.800 -0.390 0.000 2.227 44 Q HA 0.466 4.814 4.340 0.013 0.000 0.245 44 Q C -2.176 173.685 176.000 -0.231 0.000 0.926 44 Q CA -1.678 53.971 55.803 -0.256 0.000 0.895 44 Q CB 1.354 29.972 28.738 -0.199 0.000 1.230 44 Q HN 0.354 nan 8.270 nan 0.000 0.450 45 P HA 0.062 nan 4.420 nan 0.000 0.265 45 P C -2.494 174.736 177.300 -0.117 0.000 1.187 45 P CA -0.797 62.227 63.100 -0.126 0.000 0.766 45 P CB -0.460 31.191 31.700 -0.082 0.000 0.820 46 P HA 0.226 nan 4.420 nan 0.000 0.271 46 P C -0.141 177.148 177.300 -0.017 0.000 1.216 46 P CA 0.342 63.406 63.100 -0.061 0.000 0.771 46 P CB 0.349 32.032 31.700 -0.029 0.000 0.864 47 I N 4.686 125.196 120.570 -0.099 0.000 2.336 47 I HA 0.310 4.488 4.170 0.013 0.000 0.292 47 I C 0.683 176.757 176.117 -0.073 0.000 0.991 47 I CA -0.573 60.640 61.300 -0.144 0.000 1.227 47 I CB 0.739 38.555 38.000 -0.307 0.000 1.366 47 I HN 0.503 nan 8.210 nan 0.000 0.466 48 H N 3.872 122.877 119.070 -0.108 0.000 2.865 48 H HA 0.766 5.330 4.556 0.012 0.000 0.372 48 H C -0.290 175.003 175.328 -0.059 0.000 1.173 48 H CA -1.212 54.788 56.048 -0.080 0.000 1.147 48 H CB 2.027 31.758 29.762 -0.052 0.000 1.805 48 H HN 0.800 nan 8.280 nan 0.000 0.553 49 G N 1.620 110.418 108.800 -0.003 0.000 3.209 49 G HA2 -0.181 3.787 3.960 0.013 0.000 0.686 49 G HA3 -0.181 3.787 3.960 0.013 0.000 0.686 49 G C 0.425 175.298 174.900 -0.045 0.000 1.065 49 G CA -0.144 44.936 45.100 -0.033 0.000 0.812 49 G HN 0.729 nan 8.290 nan 0.000 0.573 50 R N 0.812 121.309 120.500 -0.005 0.000 2.096 50 R HA -0.141 4.207 4.340 0.013 0.000 0.240 50 R C 2.385 178.690 176.300 0.009 0.000 1.139 50 R CA 1.894 57.999 56.100 0.008 0.000 0.952 50 R CB -0.135 30.186 30.300 0.036 0.000 0.854 50 R HN 0.778 nan 8.270 nan 0.000 0.436 51 E N 0.609 120.810 120.200 0.002 0.000 2.085 51 E HA -0.272 4.086 4.350 0.013 0.000 0.194 51 E C 1.906 178.508 176.600 0.002 0.000 0.994 51 E CA 1.512 57.916 56.400 0.007 0.000 0.801 51 E CB 0.182 29.880 29.700 -0.003 0.000 0.743 51 E HN 0.241 nan 8.360 nan 0.000 0.453 52 Q N 0.395 120.173 119.800 -0.037 0.000 2.046 52 Q HA -0.082 4.266 4.340 0.013 0.000 0.200 52 Q C 2.164 178.158 176.000 -0.010 0.000 0.975 52 Q CA 1.303 57.074 55.803 -0.052 0.000 0.836 52 Q CB -0.169 28.480 28.738 -0.149 0.000 0.896 52 Q HN 0.408 nan 8.270 nan 0.000 0.428 53 I N 0.053 120.601 120.570 -0.036 0.000 2.315 53 I HA -0.255 3.923 4.170 0.013 0.000 0.248 53 I C 2.074 178.309 176.117 0.198 0.000 1.117 53 I CA 0.979 62.274 61.300 -0.009 0.000 1.404 53 I CB -0.434 37.464 38.000 -0.170 0.000 1.071 53 I HN 0.162 nan 8.210 nan 0.000 0.419 54 A N 0.839 123.749 122.820 0.150 0.000 1.898 54 A HA -0.091 4.237 4.320 0.013 0.000 0.216 54 A C 2.552 180.235 177.584 0.165 0.000 1.181 54 A CA 1.650 53.799 52.037 0.185 0.000 0.620 54 A CB -0.684 18.380 19.000 0.106 0.000 0.819 54 A HN 0.412 nan 8.150 nan 0.000 0.442 55 A N -1.150 121.737 122.820 0.111 0.000 1.969 55 A HA -0.023 4.305 4.320 0.013 0.000 0.218 55 A C 2.029 179.666 177.584 0.088 0.000 1.169 55 A CA 1.437 53.522 52.037 0.079 0.000 0.635 55 A CB -0.705 18.325 19.000 0.050 0.000 0.810 55 A HN 0.726 nan 8.150 nan 0.000 0.445 56 F N -0.782 119.138 119.950 -0.049 0.000 2.102 56 F HA -0.214 4.321 4.527 0.012 0.000 0.298 56 F C 2.025 177.740 175.800 -0.142 0.000 1.105 56 F CA 1.848 59.769 58.000 -0.133 0.000 1.239 56 F CB -0.256 38.594 39.000 -0.248 0.000 0.991 56 F HN 0.271 nan 8.300 nan 0.000 0.474 57 Y N 0.210 120.477 120.300 -0.054 0.000 2.439 57 Y HA -0.042 4.517 4.550 0.015 0.000 0.292 57 Y C 2.589 178.415 175.900 -0.124 0.000 1.130 57 Y CA 1.334 59.348 58.100 -0.143 0.000 1.254 57 Y CB -0.603 37.883 38.460 0.045 0.000 1.000 57 Y HN 0.046 nan 8.280 nan 0.000 0.554 58 R N -0.019 120.517 120.500 0.059 0.000 2.090 58 R HA -0.176 4.172 4.340 0.013 0.000 0.228 58 R C 2.113 178.398 176.300 -0.026 0.000 1.110 58 R CA 1.289 57.405 56.100 0.027 0.000 0.973 58 R CB -0.058 30.263 30.300 0.036 0.000 0.869 58 R HN 0.162 nan 8.270 nan 0.000 0.440 59 Q N -0.597 119.160 119.800 -0.071 0.000 2.311 59 Q HA 0.031 4.379 4.340 0.013 0.000 0.203 59 Q C 1.487 177.419 176.000 -0.114 0.000 0.954 59 Q CA 1.666 57.422 55.803 -0.078 0.000 0.885 59 Q CB 0.044 28.740 28.738 -0.071 0.000 0.963 59 Q HN 0.431 nan 8.270 nan 0.000 0.471 60 G N -0.694 107.989 108.800 -0.196 0.000 2.490 60 G HA2 0.018 3.986 3.960 0.013 0.000 0.211 60 G HA3 0.018 3.986 3.960 0.013 0.000 0.211 60 G C 1.113 175.966 174.900 -0.079 0.000 1.159 60 G CA 0.260 45.247 45.100 -0.188 0.000 0.819 60 G HN 0.343 nan 8.290 nan 0.000 0.539 61 L N 0.637 121.838 121.223 -0.036 0.000 2.515 61 L HA 0.293 4.641 4.340 0.013 0.000 0.223 61 L C 2.015 178.882 176.870 -0.005 0.000 1.079 61 L CA -0.090 54.749 54.840 -0.002 0.000 0.857 61 L CB -0.194 41.882 42.059 0.028 0.000 1.050 61 L HN 0.223 nan 8.230 nan 0.000 0.476 66 V N 3.645 123.559 119.914 0.000 0.000 2.599 66 V HA 0.141 4.269 4.120 0.013 0.000 0.300 66 V C 0.400 176.498 176.094 0.006 0.000 1.034 66 V CA 0.360 62.663 62.300 0.005 0.000 1.115 66 V CB 0.642 32.467 31.823 0.004 0.000 0.934 66 V HN 0.163 nan 8.190 nan 0.000 0.485 67 R N 2.986 123.495 120.500 0.015 0.000 2.778 67 R HA 0.895 5.243 4.340 0.013 0.000 0.277 67 R C -0.611 175.716 176.300 0.045 0.000 0.977 67 R CA -0.649 55.463 56.100 0.019 0.000 0.950 67 R CB 2.166 32.477 30.300 0.018 0.000 1.165 67 R HN 0.783 nan 8.270 nan 0.000 0.474 68 A N 0.803 123.653 122.820 0.050 0.000 2.517 68 A HA 0.643 4.971 4.320 0.013 0.000 0.297 68 A C -0.849 176.788 177.584 0.089 0.000 1.050 68 A CA -0.746 51.356 52.037 0.107 0.000 0.694 68 A CB 0.947 20.014 19.000 0.111 0.000 1.277 68 A HN 0.927 nan 8.150 nan 0.000 0.400 69 C N 0.892 120.280 119.300 0.147 0.000 2.994 69 C HA 0.812 5.280 4.460 0.013 0.000 0.305 69 C C -0.481 174.613 174.990 0.173 0.000 1.251 69 C CA -1.035 58.050 59.018 0.111 0.000 1.478 69 C CB 0.030 27.815 27.740 0.075 0.000 1.922 69 C HN 0.939 nan 8.230 nan 0.000 0.472 70 L N 2.519 123.817 121.223 0.124 0.000 2.416 70 L HA 0.344 4.692 4.340 0.013 0.000 0.272 70 L C 1.548 178.492 176.870 0.123 0.000 1.161 70 L CA 0.612 55.540 54.840 0.146 0.000 0.845 70 L CB 1.536 43.649 42.059 0.089 0.000 1.119 70 L HN 1.056 nan 8.230 nan 0.000 0.464 71 T N -1.664 112.970 114.554 0.134 0.000 3.129 71 T HA 0.464 4.822 4.350 0.013 0.000 0.267 71 T C 0.336 175.075 174.700 0.065 0.000 1.018 71 T CA 0.013 62.164 62.100 0.084 0.000 0.903 71 T CB 0.406 69.316 68.868 0.070 0.000 1.067 71 T HN 0.757 nan 8.240 nan 0.000 0.549 72 G N 1.821 110.664 108.800 0.072 0.000 2.489 72 G HA2 0.553 4.521 3.960 0.013 0.000 0.291 72 G HA3 0.553 4.521 3.960 0.013 0.000 0.291 72 G C -3.354 171.577 174.900 0.052 0.000 1.487 72 G CA -1.098 44.033 45.100 0.052 0.000 0.795 72 G HN 0.025 nan 8.290 nan 0.000 0.513 73 P HA 0.365 nan 4.420 nan 0.000 0.272 73 P C 0.108 177.427 177.300 0.031 0.000 1.230 73 P CA -0.200 62.916 63.100 0.028 0.000 0.788 73 P CB 1.364 33.073 31.700 0.015 0.000 0.949 74 V N 3.340 123.269 119.914 0.025 0.000 2.637 74 V HA 0.087 4.215 4.120 0.013 0.000 0.296 74 V C 0.993 177.090 176.094 0.006 0.000 1.046 74 V CA 0.215 62.530 62.300 0.025 0.000 1.066 74 V CB -0.141 31.693 31.823 0.018 0.000 0.968 74 V HN 0.480 nan 8.190 nan 0.000 0.483 75 R N 3.632 124.135 120.500 0.005 0.000 2.215 75 R HA 0.669 5.017 4.340 0.013 0.000 0.337 75 R C -0.139 176.145 176.300 -0.026 0.000 1.010 75 R CA 0.103 56.193 56.100 -0.016 0.000 0.871 75 R CB 1.325 31.615 30.300 -0.017 0.000 1.134 75 R HN 0.883 nan 8.270 nan 0.000 0.477 76 A N 1.606 124.393 122.820 -0.055 0.000 2.330 76 A HA 0.731 5.059 4.320 0.013 0.000 0.329 76 A C -0.251 177.247 177.584 -0.143 0.000 1.135 76 A CA -0.574 51.417 52.037 -0.076 0.000 0.817 76 A CB 1.161 20.110 19.000 -0.085 0.000 1.269 76 A HN 0.727 nan 8.150 nan 0.000 0.469 77 S N -0.258 115.361 115.700 -0.135 0.000 2.786 77 S HA 0.514 4.992 4.470 0.013 0.000 0.307 77 S C 0.093 174.547 174.600 -0.243 0.000 1.121 77 S CA -0.565 57.525 58.200 -0.183 0.000 0.975 77 S CB 0.595 63.758 63.200 -0.061 0.000 1.220 77 S HN 0.654 nan 8.310 nan 0.000 0.550 78 H N 0.643 119.715 119.070 0.002 0.000 2.529 78 H HA 0.252 4.815 4.556 0.012 0.000 0.277 78 H C 0.394 175.723 175.328 0.002 0.000 1.004 78 H CA 0.410 56.457 56.048 -0.002 0.000 1.167 78 H CB -0.378 29.381 29.762 -0.005 0.000 1.445 78 H HN 0.836 nan 8.280 nan 0.000 0.554 79 N N -0.886 117.865 118.700 0.086 0.000 2.458 79 N HA 0.181 4.929 4.740 0.013 0.000 0.274 79 N C 0.733 176.279 175.510 0.060 0.000 1.242 79 N CA 0.138 53.228 53.050 0.065 0.000 0.904 79 N CB 0.824 39.342 38.487 0.051 0.000 1.206 79 N HN 0.048 nan 8.380 nan 0.000 0.510 80 G N 0.045 108.883 108.800 0.063 0.000 2.179 80 G HA2 -0.291 3.677 3.960 0.013 0.000 0.257 80 G HA3 -0.291 3.677 3.960 0.013 0.000 0.257 80 G C -0.079 174.926 174.900 0.175 0.000 1.010 80 G CA 0.227 45.386 45.100 0.100 0.000 0.736 80 G HN 0.510 nan 8.290 nan 0.000 0.513 81 C N -0.871 118.497 119.300 0.113 0.000 2.667 81 C HA 1.014 5.482 4.460 0.013 0.000 0.323 81 C C 0.779 175.826 174.990 0.094 0.000 1.214 81 C CA 0.133 59.220 59.018 0.116 0.000 1.721 81 C CB 1.560 29.328 27.740 0.047 0.000 2.275 81 C HN 1.193 nan 8.230 nan 0.000 0.491 82 G N -0.024 108.840 108.800 0.105 0.000 2.692 82 G HA2 0.840 4.808 3.960 0.013 0.000 0.291 82 G HA3 0.840 4.808 3.960 0.013 0.000 0.291 82 G C -1.882 173.048 174.900 0.049 0.000 1.423 82 G CA -0.120 45.024 45.100 0.073 0.000 0.843 82 G HN 1.244 nan 8.290 nan 0.000 0.486 83 A N 0.490 123.330 122.820 0.033 0.000 2.455 83 A HA 0.888 5.216 4.320 0.013 0.000 0.300 83 A C -0.439 177.179 177.584 0.058 0.000 1.040 83 A CA -0.488 51.570 52.037 0.035 0.000 0.697 83 A CB 1.525 20.520 19.000 -0.008 0.000 1.265 83 A HN 1.783 nan 8.150 nan 0.000 0.407 84 M N 1.720 121.385 119.600 0.108 0.000 2.470 84 M HA 0.767 5.255 4.480 0.013 0.000 0.285 84 M C -3.204 173.245 176.300 0.248 0.000 1.213 84 M CA -1.766 53.620 55.300 0.143 0.000 0.901 84 M CB 3.031 35.708 32.600 0.129 0.000 1.718 84 M HN 0.340 nan 8.290 nan 0.000 0.469 85 P HA 0.642 nan 4.420 nan 0.000 0.296 85 P C -1.770 175.733 177.300 0.337 0.000 1.301 85 P CA -0.174 63.053 63.100 0.211 0.000 0.862 85 P CB 1.155 32.914 31.700 0.098 0.000 1.046 86 F N -0.371 119.617 119.950 0.063 0.000 2.741 86 F HA 0.722 5.258 4.527 0.016 0.000 0.313 86 F C -1.465 174.359 175.800 0.039 0.000 1.153 86 F CA -1.481 56.553 58.000 0.056 0.000 0.931 86 F CB 1.494 40.543 39.000 0.081 0.000 1.335 86 F HN 0.245 nan 8.300 nan 0.000 0.460 87 R N 1.504 122.070 120.500 0.109 0.000 2.599 87 R HA 0.830 5.178 4.340 0.013 0.000 0.295 87 R C -2.182 174.167 176.300 0.081 0.000 0.963 87 R CA -0.850 55.234 56.100 -0.027 0.000 0.883 87 R CB 2.209 32.509 30.300 0.001 0.000 1.171 87 R HN 0.736 nan 8.270 nan 0.000 0.450 88 V N 3.519 123.421 119.914 -0.021 0.000 2.417 88 V HA 0.331 4.459 4.120 0.013 0.000 0.291 88 V C -0.457 175.629 176.094 -0.014 0.000 1.024 88 V CA -0.738 61.581 62.300 0.032 0.000 0.861 88 V CB 1.655 33.480 31.823 0.003 0.000 0.985 88 V HN 0.801 nan 8.190 nan 0.000 0.436 89 E N 6.275 126.482 120.200 0.013 0.000 2.134 89 E HA 0.708 5.066 4.350 0.013 0.000 0.278 89 E C -0.283 176.321 176.600 0.006 0.000 0.959 89 E CA -0.299 56.104 56.400 0.006 0.000 0.783 89 E CB 1.723 31.432 29.700 0.015 0.000 1.095 89 E HN 0.775 nan 8.360 nan 0.000 0.399 90 M N -0.599 119.005 119.600 0.007 0.000 3.502 90 M HA 0.638 5.126 4.480 0.013 0.000 0.310 90 M C -1.389 174.937 176.300 0.044 0.000 1.458 90 M CA -1.014 54.296 55.300 0.017 0.000 0.782 90 M CB 1.297 33.898 32.600 0.001 0.000 1.942 90 M HN 0.103 nan 8.290 nan 0.000 0.438 91 V N 0.318 120.268 119.914 0.061 0.000 2.540 91 V HA 0.653 4.781 4.120 0.013 0.000 0.302 91 V C -1.950 174.241 176.094 0.163 0.000 1.035 91 V CA -0.051 62.299 62.300 0.082 0.000 0.873 91 V CB 1.736 33.579 31.823 0.033 0.000 0.992 91 V HN 0.848 nan 8.190 nan 0.000 0.428 92 W N 5.560 126.850 121.300 -0.017 0.000 3.129 92 W HA 0.546 5.213 4.660 0.013 0.000 0.333 92 W C 0.386 176.903 176.519 -0.003 0.000 1.141 92 W CA -0.587 56.752 57.345 -0.010 0.000 1.224 92 W CB 1.369 30.823 29.460 -0.009 0.000 1.393 92 W HN 0.657 nan 8.180 nan 0.000 0.499 93 N N 3.510 121.542 118.700 -1.115 0.000 2.708 93 N HA -0.193 4.555 4.740 0.013 0.000 0.251 93 N C 0.663 175.892 175.510 -0.468 0.000 1.123 93 N CA 2.714 55.147 53.050 -1.029 0.000 0.739 93 N CB -1.299 36.212 38.487 -1.628 0.000 1.113 93 N HN 1.771 nan 8.380 nan 0.000 0.561 94 G N -1.003 107.628 108.800 -0.281 0.000 2.160 94 G HA2 -0.282 3.686 3.960 0.013 0.000 0.244 94 G HA3 -0.282 3.686 3.960 0.013 0.000 0.244 94 G C -0.342 174.496 174.900 -0.104 0.000 1.022 94 G CA 0.850 45.859 45.100 -0.151 0.000 0.741 94 G HN 0.808 nan 8.290 nan 0.000 0.508 95 Q N -0.377 119.377 119.800 -0.078 0.000 2.377 95 Q HA 0.607 4.955 4.340 0.013 0.000 0.279 95 Q C -2.668 173.361 176.000 0.048 0.000 1.049 95 Q CA -1.862 53.932 55.803 -0.014 0.000 0.825 95 Q CB 2.930 31.659 28.738 -0.015 0.000 1.401 95 Q HN 0.124 nan 8.270 nan 0.000 0.404 96 P HA 0.110 nan 4.420 nan 0.000 0.267 96 P C -0.655 176.691 177.300 0.076 0.000 1.205 96 P CA -0.002 63.129 63.100 0.052 0.000 0.765 96 P CB 0.244 31.962 31.700 0.031 0.000 0.828 97 C N 1.098 120.445 119.300 0.077 0.000 3.236 97 C HA 0.952 5.420 4.460 0.013 0.000 0.312 97 C C -0.623 174.379 174.990 0.020 0.000 1.374 97 C CA -1.026 58.033 59.018 0.070 0.000 1.455 97 C CB 1.382 29.195 27.740 0.122 0.000 1.834 97 C HN 0.668 nan 8.230 nan 0.000 0.460 98 A N 0.645 123.461 122.820 -0.008 0.000 2.386 98 A HA 0.860 5.188 4.320 0.013 0.000 0.311 98 A C -1.451 176.082 177.584 -0.085 0.000 1.068 98 A CA -0.399 51.615 52.037 -0.038 0.000 0.743 98 A CB 1.396 20.383 19.000 -0.022 0.000 1.258 98 A HN 1.624 nan 8.150 nan 0.000 0.429 99 L N 1.811 122.953 121.223 -0.135 0.000 2.376 99 L HA 0.554 4.902 4.340 0.013 0.000 0.275 99 L C -1.504 175.226 176.870 -0.235 0.000 0.987 99 L CA -0.237 54.475 54.840 -0.214 0.000 0.828 99 L CB 1.895 43.735 42.059 -0.366 0.000 1.249 99 L HN 0.623 nan 8.230 nan 0.000 0.409 100 D N 4.503 124.794 120.400 -0.182 0.000 2.249 100 D HA 0.535 5.183 4.640 0.013 0.000 0.246 100 D C -0.591 175.568 176.300 -0.235 0.000 1.114 100 D CA 0.139 54.024 54.000 -0.191 0.000 0.854 100 D CB 2.101 42.848 40.800 -0.088 0.000 1.132 100 D HN 0.289 nan 8.370 nan 0.000 0.461 101 V N 2.566 122.202 119.914 -0.463 0.000 3.078 101 V HA 0.516 4.644 4.120 0.013 0.000 0.311 101 V C -0.090 175.812 176.094 -0.320 0.000 1.138 101 V CA -0.856 61.182 62.300 -0.437 0.000 1.007 101 V CB 2.723 34.047 31.823 -0.832 0.000 1.045 101 V HN 0.391 nan 8.190 nan 0.000 0.432 102 I N 2.789 123.388 120.570 0.050 0.000 2.468 102 I HA 0.431 4.609 4.170 0.013 0.000 0.285 102 I C -1.061 175.271 176.117 0.360 0.000 1.039 102 I CA -0.344 61.071 61.300 0.192 0.000 1.074 102 I CB 1.823 39.877 38.000 0.091 0.000 1.228 102 I HN 0.342 nan 8.210 nan 0.000 0.436 103 L N 7.032 128.523 121.223 0.447 0.000 2.295 103 L HA 0.576 4.924 4.340 0.013 0.000 0.285 103 L C -0.759 176.214 176.870 0.172 0.000 1.035 103 L CA -0.764 54.283 54.840 0.345 0.000 0.806 103 L CB 1.948 44.183 42.059 0.293 0.000 1.214 103 L HN 0.260 nan 8.230 nan 0.000 0.426 104 V N 5.126 125.124 119.914 0.139 0.000 2.448 104 V HA 0.512 4.639 4.120 0.013 0.000 0.295 104 V C -0.062 176.024 176.094 -0.013 0.000 1.025 104 V CA -0.378 61.956 62.300 0.057 0.000 0.859 104 V CB 1.778 33.644 31.823 0.070 0.000 0.988 104 V HN 0.739 nan 8.190 nan 0.000 0.431 105 M N 4.651 124.207 119.600 -0.074 0.000 2.518 105 M HA 0.615 5.103 4.480 0.013 0.000 0.300 105 M C -0.638 175.534 176.300 -0.213 0.000 1.175 105 M CA -0.600 54.558 55.300 -0.237 0.000 0.890 105 M CB 3.063 35.365 32.600 -0.497 0.000 1.710 105 M HN 0.468 nan 8.290 nan 0.000 0.453 106 R N 1.665 121.995 120.500 -0.283 0.000 2.439 106 R HA 0.624 4.972 4.340 0.013 0.000 0.310 106 R C -1.894 174.246 176.300 -0.267 0.000 0.955 106 R CA -0.298 55.719 56.100 -0.139 0.000 0.853 106 R CB 1.182 31.447 30.300 -0.059 0.000 1.171 106 R HN 0.545 nan 8.270 nan 0.000 0.449 107 F N 1.841 121.777 119.950 -0.023 0.000 2.403 107 F HA 0.226 4.759 4.527 0.010 0.000 0.326 107 F C 0.893 176.690 175.800 -0.005 0.000 1.081 107 F CA -0.224 57.763 58.000 -0.021 0.000 1.041 107 F CB 1.050 40.030 39.000 -0.033 0.000 1.234 107 F HN 0.591 nan 8.300 nan 0.000 0.503 108 D N -0.444 120.077 120.400 0.202 0.000 2.549 108 D HA 0.217 4.865 4.640 0.013 0.000 0.270 108 D C 0.307 176.630 176.300 0.038 0.000 1.181 108 D CA -0.506 53.558 54.000 0.107 0.000 1.070 108 D CB 0.306 41.184 40.800 0.130 0.000 1.154 108 D HN 0.403 nan 8.370 nan 0.000 0.602 109 E N -1.448 118.682 120.200 -0.116 0.000 2.472 109 E HA -0.089 4.269 4.350 0.013 0.000 0.200 109 E C 0.653 177.049 176.600 -0.340 0.000 1.046 109 E CA 0.927 57.176 56.400 -0.253 0.000 0.871 109 E CB -0.269 29.218 29.700 -0.355 0.000 0.806 109 E HN 0.413 nan 8.360 nan 0.000 0.533 110 H N -1.449 117.655 119.070 0.057 0.000 2.755 110 H HA 0.327 4.889 4.556 0.011 0.000 0.273 110 H C 1.188 176.548 175.328 0.055 0.000 1.055 110 H CA 0.487 56.564 56.048 0.049 0.000 1.191 110 H CB 0.949 30.742 29.762 0.052 0.000 1.536 110 H HN 0.247 nan 8.280 nan 0.000 0.529 111 G N 1.929 110.815 108.800 0.143 0.000 2.143 111 G HA2 -0.288 3.680 3.960 0.013 0.000 0.248 111 G HA3 -0.288 3.680 3.960 0.013 0.000 0.248 111 G C 0.149 175.191 174.900 0.237 0.000 0.991 111 G CA -0.102 45.066 45.100 0.113 0.000 0.689 111 G HN 0.340 nan 8.290 nan 0.000 0.522 112 R N -0.675 119.993 120.500 0.280 0.000 2.668 112 R HA 0.650 4.998 4.340 0.013 0.000 0.279 112 R C 0.506 176.907 176.300 0.167 0.000 0.976 112 R CA -1.115 55.127 56.100 0.237 0.000 0.978 112 R CB 1.380 31.782 30.300 0.170 0.000 1.133 112 R HN 0.213 nan 8.270 nan 0.000 0.484 113 I N 2.713 123.236 120.570 -0.078 0.000 2.581 113 I HA -0.121 4.057 4.170 0.013 0.000 0.285 113 I C 1.372 177.422 176.117 -0.112 0.000 1.129 113 I CA 0.327 61.376 61.300 -0.419 0.000 1.397 113 I CB 0.729 38.239 38.000 -0.817 0.000 1.399 113 I HN 0.621 nan 8.210 nan 0.000 0.537 114 Q N 5.078 124.807 119.800 -0.119 0.000 2.226 114 Q HA 0.019 4.367 4.340 0.013 0.000 0.199 114 Q C 0.445 176.456 176.000 0.019 0.000 0.945 114 Q CA 1.088 56.893 55.803 0.004 0.000 0.861 114 Q CB 0.484 29.226 28.738 0.006 0.000 0.953 114 Q HN 0.782 nan 8.270 nan 0.000 0.490 115 T N -1.493 113.032 114.554 -0.050 0.000 2.952 115 T HA 0.596 4.954 4.350 0.013 0.000 0.305 115 T C -0.673 174.000 174.700 -0.046 0.000 1.064 115 T CA -0.839 61.257 62.100 -0.006 0.000 1.008 115 T CB 1.380 70.247 68.868 -0.002 0.000 1.078 115 T HN 0.154 nan 8.240 nan 0.000 0.459 116 M N 3.026 122.650 119.600 0.040 0.000 2.197 116 M HA 0.435 4.923 4.480 0.013 0.000 0.301 116 M C -1.846 174.493 176.300 0.066 0.000 0.987 116 M CA -0.323 54.999 55.300 0.036 0.000 0.921 116 M CB 1.775 34.479 32.600 0.173 0.000 1.569 116 M HN 0.931 nan 8.290 nan 0.000 0.431 117 Q N 3.406 123.251 119.800 0.076 0.000 2.320 117 Q HA 0.708 5.056 4.340 0.013 0.000 0.268 117 Q C -0.979 175.116 176.000 0.158 0.000 1.023 117 Q CA -0.523 55.336 55.803 0.092 0.000 0.744 117 Q CB 2.229 30.986 28.738 0.032 0.000 1.246 117 Q HN 0.781 nan 8.270 nan 0.000 0.462 118 A N 3.007 125.936 122.820 0.182 0.000 2.258 118 A HA 0.565 4.893 4.320 0.013 0.000 0.316 118 A C -1.389 176.352 177.584 0.262 0.000 1.279 118 A CA -0.370 51.880 52.037 0.355 0.000 0.876 118 A CB 0.201 19.510 19.000 0.515 0.000 1.170 118 A HN 0.606 nan 8.150 nan 0.000 0.520 119 Y N 3.553 123.992 120.300 0.233 0.000 2.327 119 Y HA 0.572 5.129 4.550 0.012 0.000 0.336 119 Y C 0.351 176.413 175.900 0.271 0.000 1.035 119 Y CA 0.005 58.196 58.100 0.152 0.000 1.165 119 Y CB 0.707 39.197 38.460 0.050 0.000 1.181 119 Y HN 0.766 nan 8.280 nan 0.000 0.494 120 W N 0.992 122.369 121.300 0.128 0.000 3.235 120 W HA 0.504 5.171 4.660 0.012 0.000 0.318 120 W C -1.826 174.708 176.519 0.024 0.000 1.124 120 W CA -0.772 56.602 57.345 0.048 0.000 1.110 120 W CB 0.471 29.929 29.460 -0.003 0.000 1.415 120 W HN 0.608 nan 8.180 nan 0.000 0.563 121 S N -0.449 115.406 115.700 0.259 0.000 2.752 121 S HA 0.391 4.869 4.470 0.013 0.000 0.284 121 S C 0.249 174.987 174.600 0.230 0.000 1.189 121 S CA -0.252 57.977 58.200 0.047 0.000 0.835 121 S CB 2.343 65.517 63.200 -0.042 0.000 1.192 121 S HN 0.419 nan 8.310 nan 0.000 0.506 122 E N 0.877 121.130 120.200 0.088 0.000 2.171 122 E HA -0.122 4.236 4.350 0.013 0.000 0.197 122 E C 1.976 178.587 176.600 0.018 0.000 0.997 122 E CA 1.738 58.160 56.400 0.035 0.000 0.810 122 E CB -0.857 28.824 29.700 -0.032 0.000 0.738 122 E HN 0.697 nan 8.360 nan 0.000 0.467 123 V N -0.977 118.955 119.914 0.031 0.000 2.720 123 V HA -0.205 3.922 4.120 0.013 0.000 0.256 123 V C 0.945 177.056 176.094 0.028 0.000 1.082 123 V CA 1.953 64.265 62.300 0.021 0.000 1.101 123 V CB -0.664 31.173 31.823 0.023 0.000 0.693 123 V HN 0.141 nan 8.190 nan 0.000 0.479 124 N N 0.528 119.266 118.700 0.064 0.000 2.314 124 N HA 0.339 5.087 4.740 0.013 0.000 0.200 124 N C -0.099 175.404 175.510 -0.012 0.000 1.135 124 N CA -0.110 52.966 53.050 0.044 0.000 0.835 124 N CB 0.434 38.982 38.487 0.102 0.000 0.989 124 N HN 0.523 nan 8.380 nan 0.000 0.478 125 L N 0.992 122.197 121.223 -0.030 0.000 2.309 125 L HA 0.518 4.866 4.340 0.013 0.000 0.282 125 L C -0.475 176.355 176.870 -0.067 0.000 1.036 125 L CA -0.554 54.231 54.840 -0.092 0.000 0.806 125 L CB 1.279 43.236 42.059 -0.171 0.000 1.220 125 L HN -0.040 nan 8.230 nan 0.000 0.429 126 S N 4.270 119.940 115.700 -0.050 0.000 2.733 126 S HA 0.663 5.141 4.470 0.013 0.000 0.294 126 S C -0.653 173.961 174.600 0.024 0.000 1.149 126 S CA -0.687 57.507 58.200 -0.010 0.000 1.034 126 S CB 1.211 64.407 63.200 -0.006 0.000 1.015 126 S HN 0.688 nan 8.310 nan 0.000 0.486 127 V N 2.556 122.508 119.914 0.064 0.000 3.406 127 V HA 1.040 5.168 4.120 0.013 0.000 0.305 127 V C 0.380 176.524 176.094 0.082 0.000 1.136 127 V CA 0.346 62.718 62.300 0.119 0.000 1.011 127 V CB 1.539 33.503 31.823 0.236 0.000 1.221 127 V HN 1.624 nan 8.190 nan 0.000 0.454 128 R N 0.000 120.549 120.500 0.081 0.000 2.786 128 R HA 0.000 4.348 4.340 0.013 0.000 0.208 128 R CA 0.000 nan 56.100 nan 0.000 0.921 128 R CB 0.000 nan 30.300 nan 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535