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 2q78_1_A DATA FIRST_RESID -4 DATA SEQUENCE HHHHHXXDFD FLEGKRLTED VALDETXVWN EDIEXLDLHL VATSALIGVV DATA SEQUENCE HRVSYELLSR YLPNDYTAVV VETLARHVKA VPTGTRVAVG VRVVGVVGNR DATA SEQUENCE VKFRGIVXSG DEKILEAEFV RAIVPREKLR RLALE 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 -4 H HA 0.000 nan 4.556 nan 0.000 0.296 -4 H C 0.000 175.414 175.328 0.144 0.000 0.993 -4 H CA 0.000 56.154 56.048 0.176 0.000 1.023 -4 H CB 0.000 29.833 29.762 0.118 0.000 1.292 -3 H N 1.515 120.605 119.070 0.032 0.000 2.638 -3 H HA 0.246 4.800 4.556 -0.003 0.000 0.232 -3 H C -0.666 174.485 175.328 -0.296 0.000 1.756 -3 H CA 0.078 56.161 56.048 0.058 0.000 1.234 -3 H CB -0.504 29.271 29.762 0.023 0.000 1.616 -3 H HN 0.652 nan 8.280 nan 0.000 0.510 -2 H N 1.500 120.670 119.070 0.166 0.000 2.490 -2 H HA 0.086 4.638 4.556 -0.006 0.000 0.230 -2 H C -0.040 175.313 175.328 0.041 0.000 1.417 -2 H CA -0.329 55.775 56.048 0.093 0.000 1.449 -2 H CB -0.041 29.785 29.762 0.105 0.000 1.649 -2 H HN 0.622 nan 8.280 nan 0.000 0.519 -1 H N -0.093 118.901 119.070 -0.127 0.000 2.946 -1 H HA 0.308 4.859 4.556 -0.008 0.000 0.217 -1 H C -1.044 173.997 175.328 -0.478 0.000 1.393 -1 H CA -0.433 55.462 56.048 -0.254 0.000 1.306 -1 H CB -0.231 29.341 29.762 -0.317 0.000 2.062 -1 H HN 0.361 nan 8.280 nan 0.000 0.520 4 F N 1.232 121.113 119.950 -0.114 0.000 2.773 4 F HA 0.152 4.682 4.527 0.004 0.000 0.304 4 F C 1.726 177.163 175.800 -0.605 0.000 1.129 4 F CA -0.182 57.543 58.000 -0.460 0.000 1.378 4 F CB 0.165 38.918 39.000 -0.412 0.000 1.095 4 F HN 0.276 nan 8.300 nan 0.000 0.565 5 D N 0.208 120.515 120.400 -0.155 0.000 2.309 5 D HA -0.209 4.428 4.640 -0.005 0.000 0.212 5 D C 2.081 178.291 176.300 -0.150 0.000 0.968 5 D CA 0.959 54.873 54.000 -0.144 0.000 0.882 5 D CB -0.552 40.212 40.800 -0.061 0.000 0.918 5 D HN 0.436 nan 8.370 nan 0.000 0.503 6 F N -0.324 119.587 119.950 -0.065 0.000 2.346 6 F HA -0.082 4.438 4.527 -0.011 0.000 0.301 6 F C 1.609 177.311 175.800 -0.163 0.000 1.070 6 F CA 0.619 58.560 58.000 -0.099 0.000 1.407 6 F CB -0.901 38.051 39.000 -0.080 0.000 1.072 6 F HN -0.055 nan 8.300 nan 0.000 0.543 7 L N 0.137 121.028 121.223 -0.552 0.000 2.418 7 L HA 0.063 4.399 4.340 -0.005 0.000 0.218 7 L C 0.880 177.556 176.870 -0.323 0.000 1.125 7 L CA 0.260 54.825 54.840 -0.458 0.000 0.835 7 L CB -0.620 41.126 42.059 -0.521 0.000 0.953 7 L HN 0.118 nan 8.230 nan 0.000 0.454 8 E N 0.287 120.333 120.200 -0.257 0.000 2.415 8 E HA 0.155 4.502 4.350 -0.005 0.000 0.263 8 E C 1.043 177.543 176.600 -0.165 0.000 0.995 8 E CA 0.692 56.967 56.400 -0.209 0.000 0.915 8 E CB 0.490 30.096 29.700 -0.158 0.000 0.951 8 E HN 0.306 nan 8.360 nan 0.000 0.449 9 G N 2.980 111.688 108.800 -0.154 0.000 2.217 9 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.246 9 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.246 9 G C 0.096 174.945 174.900 -0.085 0.000 0.990 9 G CA -0.262 44.777 45.100 -0.103 0.000 0.627 9 G HN 0.352 nan 8.290 nan 0.000 0.522 10 K N 1.331 121.660 120.400 -0.119 0.000 2.355 10 K HA 0.453 4.769 4.320 -0.005 0.000 0.270 10 K C 1.010 177.620 176.600 0.017 0.000 1.003 10 K CA 0.269 56.518 56.287 -0.064 0.000 0.957 10 K CB 0.653 33.080 32.500 -0.121 0.000 0.939 10 K HN 0.886 nan 8.250 nan 0.000 0.482 11 R N 0.589 121.133 120.500 0.073 0.000 2.799 11 R HA 0.730 5.067 4.340 -0.005 0.000 0.270 11 R C -1.388 174.984 176.300 0.120 0.000 1.010 11 R CA -1.153 55.005 56.100 0.097 0.000 0.916 11 R CB 1.074 31.412 30.300 0.064 0.000 1.228 11 R HN 0.325 nan 8.270 nan 0.000 0.469 12 L N 0.044 121.338 121.223 0.119 0.000 2.549 12 L HA 0.495 4.832 4.340 -0.005 0.000 0.259 12 L C -1.632 175.289 176.870 0.085 0.000 0.934 12 L CA 0.140 55.042 54.840 0.103 0.000 0.865 12 L CB 2.872 44.999 42.059 0.114 0.000 1.352 12 L HN 0.858 nan 8.230 nan 0.000 0.410 13 T N 3.409 118.003 114.554 0.066 0.000 2.841 13 T HA 0.694 5.041 4.350 -0.005 0.000 0.283 13 T C -1.052 173.674 174.700 0.044 0.000 1.000 13 T CA -0.512 61.620 62.100 0.053 0.000 0.977 13 T CB 1.683 70.578 68.868 0.045 0.000 0.979 13 T HN 0.612 nan 8.240 nan 0.000 0.446 14 E N 1.301 121.523 120.200 0.037 0.000 2.367 14 E HA 0.286 4.633 4.350 -0.005 0.000 0.273 14 E C -1.206 175.407 176.600 0.021 0.000 0.903 14 E CA -0.916 55.501 56.400 0.029 0.000 0.764 14 E CB 1.880 31.598 29.700 0.030 0.000 1.252 14 E HN 0.530 nan 8.360 nan 0.000 0.446 15 D N 1.484 121.894 120.400 0.017 0.000 2.264 15 D HA 0.277 4.914 4.640 -0.005 0.000 0.250 15 D C -0.865 175.440 176.300 0.009 0.000 1.113 15 D CA 0.015 54.022 54.000 0.012 0.000 0.871 15 D CB 1.781 42.588 40.800 0.012 0.000 1.167 15 D HN -0.017 nan 8.370 nan 0.000 0.447 16 V N 1.634 121.551 119.914 0.004 0.000 2.588 16 V HA 0.460 4.577 4.120 -0.005 0.000 0.304 16 V C 0.102 176.196 176.094 -0.001 0.000 1.042 16 V CA -0.993 61.306 62.300 -0.001 0.000 0.877 16 V CB 1.829 33.647 31.823 -0.009 0.000 0.996 16 V HN 0.648 nan 8.190 nan 0.000 0.425 17 A N 5.530 128.350 122.820 0.001 0.000 2.366 17 A HA 0.704 5.021 4.320 -0.005 0.000 0.272 17 A C -0.353 177.233 177.584 0.003 0.000 1.135 17 A CA -0.252 51.788 52.037 0.004 0.000 0.804 17 A CB 0.045 19.047 19.000 0.004 0.000 1.064 17 A HN 0.824 nan 8.150 nan 0.000 0.499 18 L N 3.517 124.747 121.223 0.011 0.000 2.259 18 L HA 0.304 4.641 4.340 -0.005 0.000 0.288 18 L C -0.119 176.767 176.870 0.026 0.000 1.051 18 L CA -0.598 54.252 54.840 0.017 0.000 0.824 18 L CB 0.448 42.523 42.059 0.027 0.000 1.206 18 L HN 0.935 nan 8.230 nan 0.000 0.429 19 D N 0.121 120.531 120.400 0.016 0.000 2.487 19 D HA 0.141 4.778 4.640 -0.005 0.000 0.262 19 D C 0.730 177.038 176.300 0.014 0.000 1.130 19 D CA -0.720 53.285 54.000 0.009 0.000 1.038 19 D CB 1.119 41.918 40.800 -0.001 0.000 1.142 19 D HN 0.283 nan 8.370 nan 0.000 0.575 20 E N -0.763 119.435 120.200 -0.003 0.000 2.274 20 E HA -0.019 4.327 4.350 -0.005 0.000 0.194 20 E C 0.587 177.191 176.600 0.008 0.000 0.996 20 E CA 0.646 57.043 56.400 -0.005 0.000 0.840 20 E CB -0.505 29.175 29.700 -0.034 0.000 0.772 20 E HN 0.600 nan 8.360 nan 0.000 0.491 24 W N 7.334 128.657 121.300 0.038 0.000 2.485 24 W HA 0.438 5.095 4.660 -0.005 0.000 0.315 24 W C 0.591 177.122 176.519 0.020 0.000 1.304 24 W CA -0.126 57.234 57.345 0.024 0.000 1.345 24 W CB 0.621 30.092 29.460 0.018 0.000 1.368 24 W HN 0.801 nan 8.180 nan 0.000 0.497 25 N N 2.535 121.121 118.700 -0.191 0.000 2.238 25 N HA -0.012 4.725 4.740 -0.005 0.000 0.235 25 N C 0.648 175.939 175.510 -0.364 0.000 1.209 25 N CA -0.066 52.808 53.050 -0.294 0.000 0.879 25 N CB -0.255 38.163 38.487 -0.115 0.000 1.136 25 N HN 0.587 nan 8.380 nan 0.000 0.517 26 E N -0.018 119.885 120.200 -0.495 0.000 2.153 26 E HA -0.125 4.221 4.350 -0.005 0.000 0.194 26 E C -0.365 176.037 176.600 -0.331 0.000 0.988 26 E CA 0.949 57.188 56.400 -0.268 0.000 0.811 26 E CB 0.061 29.763 29.700 0.003 0.000 0.746 26 E HN 0.322 nan 8.360 nan 0.000 0.466 27 D N -0.369 119.654 120.400 -0.628 0.000 2.414 27 D HA 0.090 4.727 4.640 -0.005 0.000 0.232 27 D C 0.504 176.572 176.300 -0.387 0.000 1.070 27 D CA -0.388 53.340 54.000 -0.453 0.000 0.839 27 D CB 1.068 41.551 40.800 -0.527 0.000 1.079 27 D HN -0.187 nan 8.370 nan 0.000 0.521 28 I N 2.758 123.193 120.570 -0.224 0.000 2.264 28 I HA -0.171 3.996 4.170 -0.005 0.000 0.248 28 I C 1.391 177.425 176.117 -0.139 0.000 1.111 28 I CA 1.169 62.372 61.300 -0.161 0.000 1.382 28 I CB -0.371 37.567 38.000 -0.103 0.000 1.060 28 I HN 0.486 nan 8.210 nan 0.000 0.418 32 D N 1.307 121.727 120.400 0.032 0.000 2.348 32 D HA -0.092 4.545 4.640 -0.005 0.000 0.216 32 D C 1.746 178.108 176.300 0.103 0.000 0.970 32 D CA 0.649 54.702 54.000 0.089 0.000 0.889 32 D CB 0.156 40.984 40.800 0.047 0.000 0.912 32 D HN 0.396 nan 8.370 nan 0.000 0.524 33 L N 0.479 121.715 121.223 0.023 0.000 2.291 33 L HA -0.072 4.265 4.340 -0.005 0.000 0.214 33 L C 0.308 176.974 176.870 -0.341 0.000 1.120 33 L CA 0.434 55.217 54.840 -0.095 0.000 0.799 33 L CB -1.205 40.851 42.059 -0.005 0.000 0.925 33 L HN 0.211 nan 8.230 nan 0.000 0.446 34 H N -1.214 117.894 119.070 0.062 0.000 2.041 34 H HA -0.196 4.356 4.556 -0.005 0.000 0.325 34 H C -0.201 175.197 175.328 0.116 0.000 0.902 34 H CA -0.183 55.911 56.048 0.077 0.000 1.073 34 H CB -2.305 27.483 29.762 0.044 0.000 1.583 34 H HN 0.228 nan 8.280 nan 0.000 0.331 35 L N 0.868 122.174 121.223 0.137 0.000 2.461 35 L HA 0.157 4.494 4.340 -0.005 0.000 0.272 35 L C 1.095 178.088 176.870 0.205 0.000 1.197 35 L CA -0.350 54.577 54.840 0.145 0.000 0.836 35 L CB 0.638 42.816 42.059 0.198 0.000 1.105 35 L HN 0.427 nan 8.230 nan 0.000 0.477 36 V N 3.182 123.186 119.914 0.150 0.000 2.715 36 V HA 0.340 4.457 4.120 -0.005 0.000 0.299 36 V C 0.662 176.856 176.094 0.166 0.000 1.054 36 V CA -0.514 61.872 62.300 0.144 0.000 1.077 36 V CB 1.392 33.264 31.823 0.083 0.000 0.972 36 V HN 0.879 nan 8.190 nan 0.000 0.484 37 A N 4.865 127.778 122.820 0.155 0.000 2.425 37 A HA 0.389 4.706 4.320 -0.005 0.000 0.249 37 A C 1.323 178.951 177.584 0.073 0.000 1.084 37 A CA 0.471 52.584 52.037 0.126 0.000 0.781 37 A CB 0.367 19.461 19.000 0.156 0.000 1.019 37 A HN 1.028 nan 8.150 nan 0.000 0.490 38 T N 1.714 116.323 114.554 0.092 0.000 2.635 38 T HA -0.221 4.126 4.350 -0.005 0.000 0.267 38 T C 2.335 176.997 174.700 -0.062 0.000 1.040 38 T CA 2.441 64.581 62.100 0.067 0.000 1.156 38 T CB -0.481 68.463 68.868 0.125 0.000 0.863 38 T HN 1.081 nan 8.240 nan 0.000 0.430 39 S N 2.172 117.853 115.700 -0.033 0.000 2.383 39 S HA -0.084 4.383 4.470 -0.005 0.000 0.229 39 S C 2.394 176.936 174.600 -0.096 0.000 1.030 39 S CA 1.129 59.291 58.200 -0.064 0.000 1.002 39 S CB -0.706 62.482 63.200 -0.020 0.000 0.829 39 S HN 0.545 nan 8.310 nan 0.000 0.467 40 A N 1.968 124.752 122.820 -0.060 0.000 1.898 40 A HA 0.181 4.497 4.320 -0.005 0.000 0.216 40 A C 2.357 179.867 177.584 -0.125 0.000 1.181 40 A CA 1.343 53.339 52.037 -0.069 0.000 0.620 40 A CB -0.826 18.164 19.000 -0.016 0.000 0.819 40 A HN 0.544 nan 8.150 nan 0.000 0.442 41 L N -0.596 120.534 121.223 -0.156 0.000 2.083 41 L HA -0.164 4.172 4.340 -0.005 0.000 0.209 41 L C 2.446 179.149 176.870 -0.278 0.000 1.083 41 L CA 1.090 55.802 54.840 -0.212 0.000 0.752 41 L CB -0.483 41.398 42.059 -0.298 0.000 0.899 41 L HN 0.390 nan 8.230 nan 0.000 0.433 42 I N -0.294 120.081 120.570 -0.324 0.000 2.226 42 I HA -0.213 3.953 4.170 -0.005 0.000 0.245 42 I C 2.637 178.342 176.117 -0.686 0.000 1.100 42 I CA 1.388 62.369 61.300 -0.531 0.000 1.374 42 I CB -0.832 36.889 38.000 -0.464 0.000 1.057 42 I HN 0.268 nan 8.210 nan 0.000 0.413 43 G N 0.633 109.193 108.800 -0.400 0.000 2.446 43 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.217 43 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.217 43 G C 1.715 176.481 174.900 -0.223 0.000 1.168 43 G CA 1.046 45.985 45.100 -0.269 0.000 0.771 43 G HN 0.242 nan 8.290 nan 0.000 0.551 44 V N 0.433 120.229 119.914 -0.196 0.000 2.287 44 V HA -0.199 3.918 4.120 -0.005 0.000 0.248 44 V C 3.050 179.054 176.094 -0.150 0.000 1.053 44 V CA 1.697 63.914 62.300 -0.138 0.000 1.027 44 V CB -0.529 31.226 31.823 -0.114 0.000 0.646 44 V HN 0.259 nan 8.190 nan 0.000 0.447 45 V N -0.480 119.292 119.914 -0.238 0.000 2.307 45 V HA -0.288 3.829 4.120 -0.005 0.000 0.245 45 V C 2.231 178.170 176.094 -0.259 0.000 1.045 45 V CA 2.274 64.443 62.300 -0.218 0.000 1.024 45 V CB -0.959 30.707 31.823 -0.262 0.000 0.651 45 V HN 0.661 nan 8.190 nan 0.000 0.449 46 H N -0.050 118.700 119.070 -0.533 0.000 2.319 46 H HA -0.190 4.363 4.556 -0.004 0.000 0.297 46 H C 2.640 177.845 175.328 -0.205 0.000 1.097 46 H CA 1.718 57.458 56.048 -0.513 0.000 1.285 46 H CB -0.038 29.479 29.762 -0.408 0.000 1.368 46 H HN 0.303 nan 8.280 nan 0.000 0.495 47 R N 0.325 120.819 120.500 -0.009 0.000 2.120 47 R HA -0.107 4.229 4.340 -0.005 0.000 0.234 47 R C 2.378 178.711 176.300 0.055 0.000 1.123 47 R CA 1.112 57.224 56.100 0.021 0.000 0.975 47 R CB -0.171 30.121 30.300 -0.013 0.000 0.866 47 R HN 0.169 nan 8.270 nan 0.000 0.446 48 V N 0.991 120.920 119.914 0.024 0.000 2.427 48 V HA -0.246 3.870 4.120 -0.005 0.000 0.248 48 V C 2.500 178.618 176.094 0.040 0.000 1.051 48 V CA 2.085 64.411 62.300 0.044 0.000 1.048 48 V CB -0.452 31.396 31.823 0.042 0.000 0.666 48 V HN 0.463 nan 8.190 nan 0.000 0.456 49 S N -0.465 115.219 115.700 -0.025 0.000 2.382 49 S HA -0.297 4.170 4.470 -0.005 0.000 0.228 49 S C 2.007 176.565 174.600 -0.070 0.000 1.027 49 S CA 1.779 59.832 58.200 -0.245 0.000 0.991 49 S CB -0.801 61.954 63.200 -0.742 0.000 0.823 49 S HN 0.634 nan 8.310 nan 0.000 0.469 50 Y N 2.191 122.449 120.300 -0.069 0.000 2.200 50 Y HA -0.037 4.510 4.550 -0.005 0.000 0.290 50 Y C 2.591 178.509 175.900 0.030 0.000 1.137 50 Y CA 1.946 60.043 58.100 -0.005 0.000 1.163 50 Y CB -0.449 38.006 38.460 -0.009 0.000 0.988 50 Y HN 0.311 nan 8.280 nan 0.000 0.518 51 E N 0.540 120.842 120.200 0.169 0.000 2.085 51 E HA -0.242 4.105 4.350 -0.005 0.000 0.194 51 E C 2.222 178.842 176.600 0.033 0.000 0.994 51 E CA 1.552 58.013 56.400 0.102 0.000 0.801 51 E CB -0.621 29.138 29.700 0.099 0.000 0.743 51 E HN 0.618 nan 8.360 nan 0.000 0.453 52 L N -0.263 121.002 121.223 0.070 0.000 2.017 52 L HA -0.163 4.174 4.340 -0.005 0.000 0.208 52 L C 2.234 179.203 176.870 0.164 0.000 1.073 52 L CA 1.334 56.258 54.840 0.141 0.000 0.745 52 L CB -0.179 42.008 42.059 0.214 0.000 0.894 52 L HN 0.235 nan 8.230 nan 0.000 0.432 53 L N -0.422 120.853 121.223 0.087 0.000 2.093 53 L HA -0.170 4.167 4.340 -0.005 0.000 0.208 53 L C 2.868 179.716 176.870 -0.037 0.000 1.085 53 L CA 1.293 56.181 54.840 0.080 0.000 0.755 53 L CB -0.614 41.433 42.059 -0.021 0.000 0.904 53 L HN 0.490 nan 8.230 nan 0.000 0.435 54 S N 0.131 115.688 115.700 -0.238 0.000 2.399 54 S HA -0.216 4.251 4.470 -0.005 0.000 0.231 54 S C 1.981 176.506 174.600 -0.125 0.000 1.022 54 S CA 0.866 58.917 58.200 -0.248 0.000 0.983 54 S CB -0.372 62.670 63.200 -0.263 0.000 0.803 54 S HN 0.386 nan 8.310 nan 0.000 0.480 55 R N -0.489 119.900 120.500 -0.186 0.000 2.193 55 R HA 0.042 4.379 4.340 -0.005 0.000 0.229 55 R C 1.027 177.091 176.300 -0.393 0.000 1.110 55 R CA 1.506 57.390 56.100 -0.359 0.000 0.988 55 R CB -0.312 29.614 30.300 -0.622 0.000 0.871 55 R HN 0.580 nan 8.270 nan 0.000 0.458 56 Y N -0.786 119.557 120.300 0.072 0.000 2.432 56 Y HA 0.280 4.828 4.550 -0.004 0.000 0.252 56 Y C 0.418 176.454 175.900 0.225 0.000 1.097 56 Y CA -0.611 57.586 58.100 0.161 0.000 1.250 56 Y CB 0.557 39.159 38.460 0.236 0.000 1.245 56 Y HN -0.151 nan 8.280 nan 0.000 0.522 57 L N 3.517 124.900 121.223 0.267 0.000 2.416 57 L HA 0.189 4.526 4.340 -0.005 0.000 0.272 57 L C -1.966 175.045 176.870 0.234 0.000 1.161 57 L CA -1.814 53.173 54.840 0.245 0.000 0.845 57 L CB 0.216 42.356 42.059 0.135 0.000 1.119 57 L HN -0.093 nan 8.230 nan 0.000 0.464 58 P HA 0.050 nan 4.420 nan 0.000 0.269 58 P C 0.197 177.696 177.300 0.332 0.000 1.217 58 P CA -0.310 62.941 63.100 0.253 0.000 0.783 58 P CB 0.490 32.336 31.700 0.243 0.000 0.898 59 N N 0.901 119.752 118.700 0.252 0.000 2.289 59 N HA -0.132 4.604 4.740 -0.005 0.000 0.184 59 N C 0.431 176.063 175.510 0.203 0.000 1.016 59 N CA 1.262 54.427 53.050 0.193 0.000 0.872 59 N CB -0.174 38.393 38.487 0.133 0.000 0.973 59 N HN 0.476 nan 8.380 nan 0.000 0.433 60 D N -0.729 119.822 120.400 0.252 0.000 2.339 60 D HA 0.036 4.673 4.640 -0.005 0.000 0.217 60 D C -0.306 176.010 176.300 0.027 0.000 1.050 60 D CA 0.292 54.362 54.000 0.117 0.000 0.856 60 D CB 0.072 40.910 40.800 0.064 0.000 0.922 60 D HN 0.217 nan 8.370 nan 0.000 0.518 61 Y N -0.139 120.245 120.300 0.141 0.000 2.409 61 Y HA 0.386 4.932 4.550 -0.007 0.000 0.339 61 Y C 0.955 176.908 175.900 0.089 0.000 1.033 61 Y CA -0.573 57.597 58.100 0.117 0.000 1.094 61 Y CB 1.936 40.494 38.460 0.163 0.000 1.210 61 Y HN -0.356 nan 8.280 nan 0.000 0.456 62 T N 1.088 115.769 114.554 0.212 0.000 2.844 62 T HA 0.906 5.253 4.350 -0.005 0.000 0.274 62 T C -1.368 173.421 174.700 0.148 0.000 0.991 62 T CA -0.617 61.599 62.100 0.194 0.000 0.983 62 T CB 0.924 69.906 68.868 0.189 0.000 1.310 62 T HN 0.745 nan 8.240 nan 0.000 0.596 63 A N 1.204 124.135 122.820 0.184 0.000 2.429 63 A HA 0.668 4.984 4.320 -0.005 0.000 0.289 63 A C -0.902 176.779 177.584 0.161 0.000 1.043 63 A CA -0.585 51.523 52.037 0.119 0.000 0.722 63 A CB 0.993 20.031 19.000 0.064 0.000 1.243 63 A HN 1.268 nan 8.150 nan 0.000 0.415 64 V N 0.518 120.481 119.914 0.081 0.000 2.735 64 V HA 0.811 4.928 4.120 -0.005 0.000 0.310 64 V C -0.134 175.968 176.094 0.013 0.000 1.061 64 V CA -0.938 61.389 62.300 0.044 0.000 0.913 64 V CB 1.373 33.210 31.823 0.023 0.000 1.005 64 V HN 0.697 nan 8.190 nan 0.000 0.428 65 V N 4.521 124.411 119.914 -0.041 0.000 2.521 65 V HA 0.195 4.311 4.120 -0.005 0.000 0.286 65 V C 1.258 177.329 176.094 -0.038 0.000 1.034 65 V CA 0.815 63.061 62.300 -0.090 0.000 1.045 65 V CB 1.206 32.828 31.823 -0.335 0.000 0.974 65 V HN 1.122 nan 8.190 nan 0.000 0.480 66 V N 1.274 121.187 119.914 -0.002 0.000 3.604 66 V HA 0.502 4.619 4.120 -0.005 0.000 0.277 66 V C 0.370 176.481 176.094 0.029 0.000 1.399 66 V CA 0.287 62.595 62.300 0.012 0.000 1.034 66 V CB 0.183 32.016 31.823 0.016 0.000 0.824 66 V HN 0.814 nan 8.190 nan 0.000 0.439 67 E N -0.540 119.689 120.200 0.049 0.000 2.352 67 E HA 0.601 4.948 4.350 -0.005 0.000 0.280 67 E C -1.497 175.187 176.600 0.141 0.000 0.930 67 E CA -0.211 56.235 56.400 0.078 0.000 0.765 67 E CB 2.595 32.336 29.700 0.069 0.000 1.219 67 E HN 0.240 nan 8.360 nan 0.000 0.434 68 T N 2.638 117.286 114.554 0.156 0.000 2.932 68 T HA 0.567 4.914 4.350 -0.005 0.000 0.318 68 T C -2.146 172.653 174.700 0.165 0.000 1.265 68 T CA -0.565 61.678 62.100 0.240 0.000 1.036 68 T CB 1.155 70.216 68.868 0.321 0.000 1.209 68 T HN 0.340 nan 8.240 nan 0.000 0.484 69 L N 3.739 125.069 121.223 0.179 0.000 2.436 69 L HA 0.985 5.322 4.340 -0.005 0.000 0.268 69 L C -1.207 175.725 176.870 0.104 0.000 0.974 69 L CA -0.162 54.747 54.840 0.114 0.000 0.826 69 L CB 1.641 43.760 42.059 0.100 0.000 1.291 69 L HN 0.880 nan 8.230 nan 0.000 0.406 70 A N 4.577 127.430 122.820 0.055 0.000 2.549 70 A HA 0.869 5.186 4.320 -0.005 0.000 0.297 70 A C -1.196 176.404 177.584 0.025 0.000 1.061 70 A CA -0.755 51.300 52.037 0.030 0.000 0.690 70 A CB 1.591 20.577 19.000 -0.024 0.000 1.287 70 A HN 0.680 nan 8.150 nan 0.000 0.402 71 R N 0.911 121.427 120.500 0.026 0.000 2.393 71 R HA 0.360 4.696 4.340 -0.005 0.000 0.315 71 R C -1.072 175.262 176.300 0.056 0.000 0.952 71 R CA -0.431 55.691 56.100 0.037 0.000 0.842 71 R CB 1.560 31.878 30.300 0.031 0.000 1.163 71 R HN 0.880 nan 8.270 nan 0.000 0.450 72 H N 3.082 122.121 119.070 -0.051 0.000 2.724 72 H HA 0.139 4.692 4.556 -0.005 0.000 0.278 72 H C 1.022 176.310 175.328 -0.067 0.000 1.159 72 H CA -0.611 55.396 56.048 -0.069 0.000 1.254 72 H CB 0.898 30.599 29.762 -0.101 0.000 1.412 72 H HN 0.479 nan 8.280 nan 0.000 0.488 73 V N 1.518 121.529 119.914 0.163 0.000 3.565 73 V HA 0.327 4.443 4.120 -0.005 0.000 0.260 73 V C 0.503 176.618 176.094 0.035 0.000 1.231 73 V CA 0.345 62.679 62.300 0.056 0.000 1.100 73 V CB 0.025 31.869 31.823 0.034 0.000 0.807 73 V HN 0.454 nan 8.190 nan 0.000 0.454 74 K N 0.713 121.171 120.400 0.097 0.000 2.501 74 K HA 0.744 5.061 4.320 -0.005 0.000 0.252 74 K C -0.727 175.909 176.600 0.059 0.000 0.934 74 K CA -0.199 56.110 56.287 0.035 0.000 0.797 74 K CB 2.454 34.972 32.500 0.030 0.000 1.270 74 K HN 0.356 nan 8.250 nan 0.000 0.431 75 A N 2.372 125.169 122.820 -0.037 0.000 2.401 75 A HA 0.453 4.770 4.320 -0.005 0.000 0.259 75 A C -0.779 176.820 177.584 0.026 0.000 1.103 75 A CA -0.385 51.629 52.037 -0.039 0.000 0.789 75 A CB 0.938 19.873 19.000 -0.107 0.000 1.035 75 A HN 0.405 nan 8.150 nan 0.000 0.491 76 V N 4.551 124.503 119.914 0.063 0.000 2.709 76 V HA 0.649 4.766 4.120 -0.005 0.000 0.308 76 V C -2.656 173.457 176.094 0.030 0.000 1.062 76 V CA -2.103 60.219 62.300 0.038 0.000 0.901 76 V CB 2.523 34.371 31.823 0.042 0.000 1.003 76 V HN 0.813 nan 8.190 nan 0.000 0.425 77 P HA 0.349 nan 4.420 nan 0.000 0.276 77 P C -0.329 177.032 177.300 0.102 0.000 1.244 77 P CA -0.090 62.993 63.100 -0.028 0.000 0.801 77 P CB 0.535 32.143 31.700 -0.152 0.000 1.006 78 T N -2.570 112.134 114.554 0.251 0.000 2.726 78 T HA 0.393 4.740 4.350 -0.005 0.000 0.294 78 T C 1.138 175.971 174.700 0.221 0.000 1.013 78 T CA 0.343 62.584 62.100 0.235 0.000 0.996 78 T CB -0.416 68.590 68.868 0.230 0.000 1.016 78 T HN 0.836 nan 8.240 nan 0.000 0.529 79 G N -0.011 108.851 108.800 0.104 0.000 2.159 79 G HA2 -0.184 3.773 3.960 -0.005 0.000 0.256 79 G HA3 -0.184 3.773 3.960 -0.005 0.000 0.256 79 G C 0.169 175.105 174.900 0.060 0.000 0.977 79 G CA 0.227 45.366 45.100 0.064 0.000 0.652 79 G HN 1.067 nan 8.290 nan 0.000 0.531 80 T N -0.294 114.297 114.554 0.060 0.000 2.912 80 T HA 0.663 5.010 4.350 -0.005 0.000 0.288 80 T C 0.164 174.881 174.700 0.028 0.000 1.030 80 T CA -0.573 61.553 62.100 0.044 0.000 1.020 80 T CB 1.988 70.883 68.868 0.045 0.000 1.056 80 T HN 0.411 nan 8.240 nan 0.000 0.480 81 R N 1.315 121.827 120.500 0.020 0.000 2.407 81 R HA 0.697 5.034 4.340 -0.005 0.000 0.303 81 R C -0.757 175.549 176.300 0.010 0.000 0.981 81 R CA -0.547 55.561 56.100 0.013 0.000 0.905 81 R CB 0.754 31.061 30.300 0.012 0.000 1.099 81 R HN 0.533 nan 8.270 nan 0.000 0.459 82 V N 0.268 120.185 119.914 0.005 0.000 3.001 82 V HA 0.844 4.961 4.120 -0.005 0.000 0.314 82 V C -0.508 175.588 176.094 0.002 0.000 1.099 82 V CA -1.293 61.008 62.300 0.001 0.000 0.989 82 V CB 1.846 33.664 31.823 -0.008 0.000 1.040 82 V HN 0.851 nan 8.190 nan 0.000 0.434 83 A N 2.251 125.074 122.820 0.005 0.000 2.289 83 A HA 0.758 5.075 4.320 -0.005 0.000 0.298 83 A C -0.392 177.197 177.584 0.009 0.000 1.208 83 A CA -0.463 51.580 52.037 0.010 0.000 0.845 83 A CB 0.625 19.633 19.000 0.014 0.000 1.125 83 A HN 1.279 nan 8.150 nan 0.000 0.517 84 V N 2.822 122.744 119.914 0.014 0.000 2.407 84 V HA 0.647 4.764 4.120 -0.005 0.000 0.291 84 V C 0.668 176.786 176.094 0.040 0.000 1.018 84 V CA -0.120 62.191 62.300 0.018 0.000 0.842 84 V CB 1.584 33.409 31.823 0.004 0.000 0.996 84 V HN 1.116 nan 8.190 nan 0.000 0.426 85 G N 3.322 112.154 108.800 0.053 0.000 2.415 85 G HA2 0.721 4.678 3.960 -0.005 0.000 0.327 85 G HA3 0.721 4.678 3.960 -0.005 0.000 0.327 85 G C -0.803 174.164 174.900 0.111 0.000 1.182 85 G CA -0.578 44.566 45.100 0.073 0.000 0.924 85 G HN 0.977 nan 8.290 nan 0.000 0.470 86 V N 0.094 120.089 119.914 0.135 0.000 2.823 86 V HA 0.971 5.088 4.120 -0.005 0.000 0.312 86 V C -0.571 175.640 176.094 0.195 0.000 1.072 86 V CA -1.350 61.068 62.300 0.198 0.000 0.937 86 V CB 1.764 33.728 31.823 0.234 0.000 1.013 86 V HN 1.129 nan 8.190 nan 0.000 0.430 87 R N 2.020 122.635 120.500 0.192 0.000 2.651 87 R HA 0.813 5.150 4.340 -0.005 0.000 0.278 87 R C -1.842 174.450 176.300 -0.014 0.000 1.010 87 R CA -0.861 55.300 56.100 0.103 0.000 0.896 87 R CB 2.112 32.432 30.300 0.034 0.000 1.211 87 R HN 0.521 nan 8.270 nan 0.000 0.456 88 V N 3.607 123.417 119.914 -0.174 0.000 2.427 88 V HA 0.042 4.159 4.120 -0.005 0.000 0.268 88 V C 1.291 177.203 176.094 -0.303 0.000 1.046 88 V CA -0.093 61.918 62.300 -0.482 0.000 0.970 88 V CB 1.180 32.691 31.823 -0.521 0.000 1.001 88 V HN 0.766 nan 8.190 nan 0.000 0.476 89 V N 2.189 121.922 119.914 -0.302 0.000 3.644 89 V HA 0.698 4.815 4.120 -0.005 0.000 0.267 89 V C 0.728 176.708 176.094 -0.191 0.000 1.277 89 V CA 0.832 63.016 62.300 -0.193 0.000 1.096 89 V CB 0.041 31.782 31.823 -0.137 0.000 0.828 89 V HN 0.912 nan 8.190 nan 0.000 0.446 90 G N -0.849 107.801 108.800 -0.251 0.000 2.579 90 G HA2 0.549 4.505 3.960 -0.005 0.000 0.292 90 G HA3 0.549 4.505 3.960 -0.005 0.000 0.292 90 G C -1.904 172.856 174.900 -0.233 0.000 1.484 90 G CA -0.180 44.799 45.100 -0.201 0.000 0.813 90 G HN 0.369 nan 8.290 nan 0.000 0.515 91 V N 0.379 120.187 119.914 -0.177 0.000 2.577 91 V HA 0.672 4.789 4.120 -0.005 0.000 0.303 91 V C -0.562 175.480 176.094 -0.088 0.000 1.042 91 V CA -0.705 61.502 62.300 -0.154 0.000 0.872 91 V CB 1.773 33.499 31.823 -0.161 0.000 0.998 91 V HN 0.739 nan 8.190 nan 0.000 0.423 92 V N 4.469 124.345 119.914 -0.063 0.000 2.419 92 V HA 0.782 4.899 4.120 -0.005 0.000 0.287 92 V C 0.891 176.987 176.094 0.004 0.000 1.017 92 V CA 0.480 62.762 62.300 -0.030 0.000 0.844 92 V CB 0.778 32.580 31.823 -0.034 0.000 1.011 92 V HN 1.267 nan 8.190 nan 0.000 0.429 93 G N 5.332 114.153 108.800 0.035 0.000 2.622 93 G HA2 -0.360 3.597 3.960 -0.005 0.000 0.307 93 G HA3 -0.360 3.597 3.960 -0.005 0.000 0.307 93 G C 0.696 175.699 174.900 0.171 0.000 1.226 93 G CA 0.778 45.931 45.100 0.087 0.000 0.997 93 G HN 1.153 nan 8.290 nan 0.000 0.551 94 N N 1.288 120.077 118.700 0.149 0.000 2.313 94 N HA 0.107 4.844 4.740 -0.005 0.000 0.207 94 N C 0.261 175.714 175.510 -0.095 0.000 1.141 94 N CA 0.227 53.314 53.050 0.061 0.000 0.830 94 N CB 0.138 38.687 38.487 0.103 0.000 1.008 94 N HN 0.421 nan 8.380 nan 0.000 0.481 95 R N 0.601 121.068 120.500 -0.057 0.000 2.255 95 R HA 0.397 4.733 4.340 -0.005 0.000 0.326 95 R C -0.863 175.359 176.300 -0.130 0.000 0.986 95 R CA -0.799 55.255 56.100 -0.076 0.000 0.847 95 R CB 1.529 31.804 30.300 -0.041 0.000 1.111 95 R HN -0.073 nan 8.270 nan 0.000 0.452 96 V N 3.675 123.492 119.914 -0.161 0.000 2.384 96 V HA 0.343 4.460 4.120 -0.005 0.000 0.287 96 V C 0.289 176.196 176.094 -0.311 0.000 1.020 96 V CA -0.829 61.294 62.300 -0.294 0.000 0.850 96 V CB 1.799 33.416 31.823 -0.345 0.000 0.987 96 V HN 0.514 nan 8.190 nan 0.000 0.436 97 K N 4.304 124.466 120.400 -0.397 0.000 2.185 97 K HA 0.649 4.966 4.320 -0.005 0.000 0.269 97 K C -1.515 174.738 176.600 -0.578 0.000 0.987 97 K CA -0.370 55.713 56.287 -0.339 0.000 0.865 97 K CB 0.897 33.271 32.500 -0.211 0.000 1.090 97 K HN 0.452 nan 8.250 nan 0.000 0.450 98 F N 2.104 121.742 119.950 -0.520 0.000 2.522 98 F HA 0.501 5.026 4.527 -0.003 0.000 0.324 98 F C 0.360 175.843 175.800 -0.529 0.000 1.077 98 F CA -0.888 56.727 58.000 -0.641 0.000 0.944 98 F CB 1.899 40.163 39.000 -1.227 0.000 1.175 98 F HN 0.318 nan 8.300 nan 0.000 0.468 99 R N 0.320 120.774 120.500 -0.076 0.000 2.532 99 R HA 0.750 5.087 4.340 -0.005 0.000 0.295 99 R C -0.421 175.963 176.300 0.140 0.000 0.968 99 R CA -0.704 55.410 56.100 0.023 0.000 0.916 99 R CB 1.812 32.124 30.300 0.020 0.000 1.124 99 R HN 0.885 nan 8.270 nan 0.000 0.463 100 G N 2.142 111.089 108.800 0.245 0.000 2.571 100 G HA2 0.625 4.582 3.960 -0.005 0.000 0.304 100 G HA3 0.625 4.582 3.960 -0.005 0.000 0.304 100 G C -1.729 173.259 174.900 0.147 0.000 1.314 100 G CA -0.422 44.843 45.100 0.276 0.000 0.975 100 G HN 0.492 nan 8.290 nan 0.000 0.485 101 I N 1.434 122.061 120.570 0.095 0.000 2.619 101 I HA 0.679 4.846 4.170 -0.005 0.000 0.292 101 I C -0.684 175.446 176.117 0.020 0.000 1.100 101 I CA -0.540 60.788 61.300 0.047 0.000 1.043 101 I CB 2.245 40.270 38.000 0.042 0.000 1.239 101 I HN 0.399 nan 8.210 nan 0.000 0.420 105 G N 4.525 113.331 108.800 0.009 0.000 2.634 105 G HA2 -0.337 3.620 3.960 -0.005 0.000 0.318 105 G HA3 -0.337 3.620 3.960 -0.005 0.000 0.318 105 G C 0.443 175.348 174.900 0.009 0.000 1.207 105 G CA 1.058 46.163 45.100 0.009 0.000 0.987 105 G HN 1.092 nan 8.290 nan 0.000 0.547 106 D N 1.937 122.343 120.400 0.009 0.000 2.398 106 D HA 0.327 4.964 4.640 -0.005 0.000 0.210 106 D C 0.358 176.663 176.300 0.008 0.000 1.094 106 D CA 0.530 54.535 54.000 0.008 0.000 0.839 106 D CB 0.579 41.384 40.800 0.008 0.000 0.963 106 D HN 0.521 nan 8.370 nan 0.000 0.506 107 E N 1.231 121.436 120.200 0.008 0.000 2.227 107 E HA 0.222 4.569 4.350 -0.005 0.000 0.282 107 E C -0.051 176.555 176.600 0.009 0.000 1.015 107 E CA -0.304 56.101 56.400 0.008 0.000 0.823 107 E CB 1.812 31.517 29.700 0.009 0.000 1.081 107 E HN 0.221 nan 8.360 nan 0.000 0.396 108 K N 3.780 124.186 120.400 0.010 0.000 2.339 108 K HA 0.086 4.402 4.320 -0.005 0.000 0.286 108 K C 0.612 177.219 176.600 0.013 0.000 1.050 108 K CA -0.315 55.977 56.287 0.010 0.000 0.956 108 K CB 0.441 32.948 32.500 0.012 0.000 0.990 108 K HN 0.369 nan 8.250 nan 0.000 0.475 109 I N 3.935 124.506 120.570 0.003 0.000 2.729 109 I HA 0.109 4.276 4.170 -0.005 0.000 0.256 109 I C 0.537 176.646 176.117 -0.014 0.000 1.115 109 I CA 0.467 61.771 61.300 0.008 0.000 1.446 109 I CB -0.511 37.473 38.000 -0.025 0.000 1.176 109 I HN 0.595 nan 8.210 nan 0.000 0.446 110 L N 0.991 122.175 121.223 -0.064 0.000 2.472 110 L HA 0.385 4.722 4.340 -0.005 0.000 0.260 110 L C -1.119 175.730 176.870 -0.035 0.000 0.963 110 L CA -0.339 54.447 54.840 -0.091 0.000 0.829 110 L CB 2.340 44.261 42.059 -0.230 0.000 1.348 110 L HN 0.245 nan 8.230 nan 0.000 0.408 111 E N 3.935 124.131 120.200 -0.006 0.000 2.256 111 E HA 0.878 5.225 4.350 -0.005 0.000 0.267 111 E C -1.494 175.137 176.600 0.052 0.000 0.892 111 E CA -1.118 55.299 56.400 0.029 0.000 0.775 111 E CB 2.497 32.219 29.700 0.037 0.000 1.207 111 E HN 0.692 nan 8.360 nan 0.000 0.420 112 A N 1.854 124.742 122.820 0.113 0.000 2.556 112 A HA 0.614 4.931 4.320 -0.005 0.000 0.294 112 A C -1.388 176.360 177.584 0.273 0.000 1.091 112 A CA -0.748 51.403 52.037 0.190 0.000 0.704 112 A CB 2.127 21.247 19.000 0.200 0.000 1.300 112 A HN 0.739 nan 8.150 nan 0.000 0.406 113 E N 0.435 120.816 120.200 0.303 0.000 2.275 113 E HA 0.682 5.029 4.350 -0.005 0.000 0.270 113 E C -1.708 175.105 176.600 0.356 0.000 0.882 113 E CA -0.507 56.027 56.400 0.224 0.000 0.758 113 E CB 1.394 31.156 29.700 0.102 0.000 1.195 113 E HN 0.818 nan 8.360 nan 0.000 0.419 114 F N 0.761 120.797 119.950 0.144 0.000 2.741 114 F HA 0.696 5.221 4.527 -0.004 0.000 0.313 114 F C -1.908 173.989 175.800 0.161 0.000 1.153 114 F CA -1.036 57.042 58.000 0.131 0.000 0.931 114 F CB 0.943 40.030 39.000 0.145 0.000 1.335 114 F HN 0.048 nan 8.300 nan 0.000 0.460 115 V N 1.981 122.044 119.914 0.249 0.000 2.483 115 V HA 0.569 4.686 4.120 -0.005 0.000 0.297 115 V C -0.509 175.680 176.094 0.158 0.000 1.027 115 V CA -0.818 61.566 62.300 0.139 0.000 0.855 115 V CB 1.712 33.573 31.823 0.062 0.000 0.995 115 V HN 0.783 nan 8.190 nan 0.000 0.424 116 R N 2.642 123.256 120.500 0.191 0.000 2.407 116 R HA 0.767 5.104 4.340 -0.005 0.000 0.303 116 R C -0.134 176.183 176.300 0.027 0.000 0.981 116 R CA -0.473 55.703 56.100 0.126 0.000 0.905 116 R CB 2.101 32.528 30.300 0.212 0.000 1.099 116 R HN 0.824 nan 8.270 nan 0.000 0.459 117 A N 4.555 127.378 122.820 0.005 0.000 2.289 117 A HA 0.377 4.694 4.320 -0.005 0.000 0.298 117 A C 0.158 177.707 177.584 -0.059 0.000 1.208 117 A CA -0.557 51.460 52.037 -0.032 0.000 0.845 117 A CB 0.177 19.173 19.000 -0.006 0.000 1.125 117 A HN 0.694 nan 8.150 nan 0.000 0.517 118 I N 3.316 123.786 120.570 -0.168 0.000 2.312 118 I HA 0.359 4.526 4.170 -0.005 0.000 0.291 118 I C -0.618 175.494 176.117 -0.008 0.000 1.031 118 I CA -0.214 60.953 61.300 -0.222 0.000 1.293 118 I CB 1.075 38.613 38.000 -0.771 0.000 1.403 118 I HN 0.272 nan 8.210 nan 0.000 0.484 119 V N 7.837 127.816 119.914 0.109 0.000 2.760 119 V HA 0.385 4.502 4.120 -0.005 0.000 0.309 119 V C -2.374 173.732 176.094 0.020 0.000 1.077 119 V CA -1.983 60.368 62.300 0.086 0.000 0.910 119 V CB 2.224 34.053 31.823 0.011 0.000 1.008 119 V HN 0.509 nan 8.190 nan 0.000 0.424 120 P HA 0.214 nan 4.420 nan 0.000 0.265 120 P C 0.628 177.813 177.300 -0.192 0.000 1.193 120 P CA 0.065 62.893 63.100 -0.453 0.000 0.765 120 P CB 0.586 31.843 31.700 -0.738 0.000 0.823 121 R N 2.657 123.093 120.500 -0.106 0.000 2.091 121 R HA -0.215 4.122 4.340 -0.005 0.000 0.238 121 R C 2.137 178.404 176.300 -0.055 0.000 1.136 121 R CA 2.015 58.091 56.100 -0.039 0.000 0.959 121 R CB -0.388 29.914 30.300 0.004 0.000 0.856 121 R HN 0.675 nan 8.270 nan 0.000 0.437 122 E N 1.163 121.321 120.200 -0.070 0.000 2.097 122 E HA -0.291 4.056 4.350 -0.005 0.000 0.196 122 E C 1.901 178.452 176.600 -0.082 0.000 1.000 122 E CA 1.592 57.954 56.400 -0.064 0.000 0.804 122 E CB -0.133 29.544 29.700 -0.039 0.000 0.740 122 E HN 0.077 nan 8.360 nan 0.000 0.454 123 K N 0.646 120.970 120.400 -0.126 0.000 2.025 123 K HA -0.109 4.208 4.320 -0.005 0.000 0.207 123 K C 2.108 178.669 176.600 -0.065 0.000 1.049 123 K CA 1.022 57.243 56.287 -0.110 0.000 0.933 123 K CB -0.422 31.979 32.500 -0.166 0.000 0.714 123 K HN 0.232 nan 8.250 nan 0.000 0.438 124 L N 1.435 122.623 121.223 -0.059 0.000 2.046 124 L HA -0.065 4.272 4.340 -0.005 0.000 0.208 124 L C 2.392 179.247 176.870 -0.025 0.000 1.077 124 L CA 1.850 56.672 54.840 -0.031 0.000 0.747 124 L CB -0.705 41.343 42.059 -0.019 0.000 0.896 124 L HN 0.283 nan 8.230 nan 0.000 0.432 125 R N -0.764 119.720 120.500 -0.028 0.000 2.083 125 R HA -0.178 4.159 4.340 -0.005 0.000 0.237 125 R C 2.467 178.753 176.300 -0.023 0.000 1.137 125 R CA 1.659 57.745 56.100 -0.023 0.000 0.951 125 R CB -0.240 30.046 30.300 -0.024 0.000 0.851 125 R HN 0.309 nan 8.270 nan 0.000 0.434 126 R N 0.205 120.688 120.500 -0.029 0.000 2.083 126 R HA -0.109 4.227 4.340 -0.005 0.000 0.237 126 R C 2.438 178.729 176.300 -0.015 0.000 1.137 126 R CA 1.816 57.901 56.100 -0.024 0.000 0.951 126 R CB -0.377 29.906 30.300 -0.028 0.000 0.851 126 R HN 0.285 nan 8.270 nan 0.000 0.434 127 L N -0.181 121.033 121.223 -0.015 0.000 2.017 127 L HA -0.157 4.180 4.340 -0.005 0.000 0.208 127 L C 2.665 179.531 176.870 -0.007 0.000 1.073 127 L CA 1.287 56.123 54.840 -0.008 0.000 0.745 127 L CB -0.582 41.473 42.059 -0.007 0.000 0.894 127 L HN 0.254 nan 8.230 nan 0.000 0.432 128 A N -0.088 122.727 122.820 -0.009 0.000 1.972 128 A HA -0.132 4.184 4.320 -0.005 0.000 0.219 128 A C 2.148 179.728 177.584 -0.007 0.000 1.169 128 A CA 1.420 53.452 52.037 -0.008 0.000 0.635 128 A CB -0.574 18.420 19.000 -0.010 0.000 0.810 128 A HN 0.418 nan 8.150 nan 0.000 0.446 129 L N -1.023 120.194 121.223 -0.009 0.000 2.558 129 L HA 0.119 4.456 4.340 -0.005 0.000 0.225 129 L C 1.079 177.945 176.870 -0.006 0.000 1.128 129 L CA -0.188 54.647 54.840 -0.008 0.000 0.868 129 L CB -0.144 41.908 42.059 -0.011 0.000 1.006 129 L HN 0.306 nan 8.230 nan 0.000 0.454 130 E N 0.000 120.197 120.200 -0.004 0.000 2.725 130 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 130 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 130 E CB 0.000 29.700 29.700 0.001 0.000 0.812 130 E HN 0.000 nan 8.360 nan 0.000 0.440