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 3g2x_1_F DATA FIRST_RESID 2 DATA SEQUENCE QRTLVLIKPD AFERSLVAEI MGRIEKKNFK IVSMKFWSKA PRNLIEQHYK DATA SEQUENCE EHSEQSYFND LCDFMVSGPI ISIVYEGTDA ISKIRRLQGN TNPLASAPGT DATA SEQUENCE IRGDLANDIR ENLIHASDSE DSAVDEISIW FP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.030 176.000 0.050 0.000 1.003 2 Q CA 0.000 55.833 55.803 0.050 0.000 1.022 2 Q CB 0.000 28.764 28.738 0.043 0.000 1.108 3 R N 0.377 120.900 120.500 0.038 0.000 2.828 3 R HA 0.874 5.214 4.340 -0.000 0.000 0.264 3 R C -1.138 175.176 176.300 0.024 0.000 1.022 3 R CA -0.328 55.791 56.100 0.031 0.000 1.021 3 R CB 2.460 32.776 30.300 0.026 0.000 1.163 3 R HN 0.702 nan 8.270 nan 0.000 0.494 4 T N 0.699 115.266 114.554 0.021 0.000 2.889 4 T HA 0.352 4.702 4.350 -0.000 0.000 0.315 4 T C -1.908 172.827 174.700 0.058 0.000 1.291 4 T CA -0.666 61.452 62.100 0.030 0.000 1.028 4 T CB 1.042 69.895 68.868 -0.023 0.000 1.235 4 T HN 0.239 nan 8.240 nan 0.000 0.491 5 L N 4.959 126.239 121.223 0.096 0.000 2.282 5 L HA 0.770 5.110 4.340 -0.000 0.000 0.288 5 L C -1.210 175.727 176.870 0.111 0.000 1.033 5 L CA -0.424 54.487 54.840 0.119 0.000 0.807 5 L CB 0.993 43.168 42.059 0.193 0.000 1.209 5 L HN 0.514 nan 8.230 nan 0.000 0.423 6 V N 6.388 126.344 119.914 0.070 0.000 2.540 6 V HA 0.476 4.596 4.120 -0.000 0.000 0.302 6 V C 0.094 176.172 176.094 -0.026 0.000 1.035 6 V CA -0.678 61.670 62.300 0.079 0.000 0.873 6 V CB 2.289 34.236 31.823 0.206 0.000 0.992 6 V HN 0.617 nan 8.190 nan 0.000 0.428 7 L N 5.041 126.244 121.223 -0.033 0.000 2.325 7 L HA 0.582 4.921 4.340 -0.000 0.000 0.278 7 L C -0.673 176.186 176.870 -0.019 0.000 1.023 7 L CA -0.766 53.968 54.840 -0.177 0.000 0.811 7 L CB 1.877 43.730 42.059 -0.342 0.000 1.249 7 L HN 0.416 nan 8.230 nan 0.000 0.431 8 I N 3.073 123.646 120.570 0.005 0.000 2.310 8 I HA 0.225 4.395 4.170 -0.000 0.000 0.287 8 I C 0.412 176.605 176.117 0.126 0.000 1.073 8 I CA -0.503 60.829 61.300 0.053 0.000 1.216 8 I CB 0.484 38.495 38.000 0.018 0.000 1.415 8 I HN 0.585 nan 8.210 nan 0.000 0.480 9 K N 6.765 127.226 120.400 0.101 0.000 2.344 9 K HA 0.065 4.385 4.320 -0.000 0.000 0.260 9 K C -1.439 175.257 176.600 0.160 0.000 0.988 9 K CA -1.046 55.299 56.287 0.096 0.000 0.909 9 K CB 0.272 32.875 32.500 0.173 0.000 0.968 9 K HN 0.214 nan 8.250 nan 0.000 0.505 10 P HA -0.155 nan 4.420 nan 0.000 0.226 10 P C 0.334 177.747 177.300 0.189 0.000 1.153 10 P CA 1.073 64.196 63.100 0.039 0.000 0.777 10 P CB 0.071 31.568 31.700 -0.339 0.000 0.794 11 D N -0.087 120.466 120.400 0.255 0.000 2.178 11 D HA -0.116 4.524 4.640 -0.000 0.000 0.202 11 D C 1.801 178.210 176.300 0.181 0.000 0.974 11 D CA 1.225 55.399 54.000 0.289 0.000 0.841 11 D CB -1.093 39.918 40.800 0.353 0.000 0.953 11 D HN 0.082 nan 8.370 nan 0.000 0.478 12 A N 0.540 123.437 122.820 0.128 0.000 1.892 12 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 12 A C 2.120 179.667 177.584 -0.062 0.000 1.188 12 A CA 1.383 53.403 52.037 -0.029 0.000 0.631 12 A CB -1.209 17.684 19.000 -0.178 0.000 0.822 12 A HN 0.229 nan 8.150 nan 0.000 0.447 13 F N -0.299 119.691 119.950 0.066 0.000 2.186 13 F HA -0.072 4.455 4.527 -0.000 0.000 0.299 13 F C 2.346 178.184 175.800 0.064 0.000 1.090 13 F CA 1.453 59.498 58.000 0.073 0.000 1.307 13 F CB -0.455 38.597 39.000 0.086 0.000 1.019 13 F HN 0.330 nan 8.300 nan 0.000 0.489 14 E N 1.099 121.448 120.200 0.249 0.000 2.058 14 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 14 E C 1.808 178.475 176.600 0.112 0.000 0.997 14 E CA 1.645 58.141 56.400 0.161 0.000 0.801 14 E CB -0.168 29.625 29.700 0.154 0.000 0.746 14 E HN 0.259 nan 8.360 nan 0.000 0.450 15 R N -0.307 120.248 120.500 0.092 0.000 2.334 15 R HA 0.232 4.572 4.340 -0.000 0.000 0.220 15 R C -0.240 176.079 176.300 0.031 0.000 0.917 15 R CA 0.614 56.748 56.100 0.056 0.000 1.073 15 R CB 0.207 30.536 30.300 0.048 0.000 1.056 15 R HN 0.002 nan 8.270 nan 0.000 0.506 16 S N 0.812 116.531 115.700 0.031 0.000 3.608 16 S HA -0.140 4.330 4.470 -0.000 0.000 0.382 16 S C 0.254 174.835 174.600 -0.031 0.000 0.945 16 S CA 0.458 58.660 58.200 0.003 0.000 1.256 16 S CB -1.124 62.088 63.200 0.021 0.000 0.913 16 S HN 0.418 nan 8.310 nan 0.000 0.518 17 L N -0.426 120.754 121.223 -0.070 0.000 3.267 17 L HA 0.183 4.523 4.340 -0.000 0.000 0.289 17 L C 1.575 178.377 176.870 -0.113 0.000 1.260 17 L CA -0.149 54.651 54.840 -0.067 0.000 1.034 17 L CB 0.460 42.495 42.059 -0.040 0.000 1.413 17 L HN 0.345 nan 8.230 nan 0.000 0.594 18 V N 0.385 120.189 119.914 -0.183 0.000 2.270 18 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 18 V C 2.668 178.701 176.094 -0.102 0.000 1.043 18 V CA 2.144 64.304 62.300 -0.232 0.000 1.014 18 V CB -0.513 31.095 31.823 -0.358 0.000 0.645 18 V HN 0.555 nan 8.190 nan 0.000 0.447 19 A N -0.041 122.739 122.820 -0.067 0.000 1.930 19 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 19 A C 2.146 179.717 177.584 -0.021 0.000 1.175 19 A CA 1.936 53.957 52.037 -0.027 0.000 0.627 19 A CB -0.495 18.494 19.000 -0.018 0.000 0.815 19 A HN 0.584 nan 8.150 nan 0.000 0.443 20 E N 0.550 120.732 120.200 -0.030 0.000 2.026 20 E HA -0.222 4.128 4.350 -0.000 0.000 0.206 20 E C 1.635 178.221 176.600 -0.023 0.000 1.028 20 E CA 2.124 58.509 56.400 -0.024 0.000 0.845 20 E CB -0.531 29.154 29.700 -0.025 0.000 0.772 20 E HN 0.582 nan 8.360 nan 0.000 0.462 21 I N 0.079 120.631 120.570 -0.030 0.000 2.118 21 I HA -0.357 3.813 4.170 -0.000 0.000 0.241 21 I C 2.730 178.836 176.117 -0.018 0.000 1.070 21 I CA 1.796 63.081 61.300 -0.026 0.000 1.327 21 I CB -0.389 37.595 38.000 -0.027 0.000 1.034 21 I HN 0.258 nan 8.210 nan 0.000 0.405 22 M N 0.216 119.821 119.600 0.010 0.000 2.149 22 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 22 M C 2.410 178.722 176.300 0.021 0.000 1.064 22 M CA 2.007 57.343 55.300 0.061 0.000 1.102 22 M CB -1.010 31.651 32.600 0.101 0.000 1.369 22 M HN 0.466 nan 8.290 nan 0.000 0.408 23 G N 0.272 109.076 108.800 0.007 0.000 2.418 23 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 23 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 23 G C 1.628 176.518 174.900 -0.016 0.000 1.158 23 G CA 0.699 45.799 45.100 -0.000 0.000 0.771 23 G HN 0.388 nan 8.290 nan 0.000 0.545 24 R N -0.201 120.282 120.500 -0.027 0.000 2.096 24 R HA 0.093 4.433 4.340 -0.000 0.000 0.235 24 R C 2.547 178.823 176.300 -0.040 0.000 1.127 24 R CA 0.974 57.056 56.100 -0.031 0.000 0.968 24 R CB -0.295 29.987 30.300 -0.031 0.000 0.861 24 R HN 0.407 nan 8.270 nan 0.000 0.440 25 I N 0.191 120.705 120.570 -0.093 0.000 2.286 25 I HA -0.215 3.954 4.170 -0.000 0.000 0.245 25 I C 2.472 178.556 176.117 -0.055 0.000 1.104 25 I CA 1.153 62.360 61.300 -0.155 0.000 1.397 25 I CB -0.298 37.354 38.000 -0.580 0.000 1.072 25 I HN 0.245 nan 8.210 nan 0.000 0.417 26 E N 1.616 121.792 120.200 -0.040 0.000 2.118 26 E HA -0.254 4.095 4.350 -0.000 0.000 0.195 26 E C 2.033 178.621 176.600 -0.020 0.000 0.992 26 E CA 1.332 57.742 56.400 0.016 0.000 0.804 26 E CB 0.117 29.843 29.700 0.043 0.000 0.741 26 E HN 0.371 nan 8.360 nan 0.000 0.458 27 K N -0.060 120.323 120.400 -0.029 0.000 2.365 27 K HA -0.038 4.282 4.320 -0.000 0.000 0.199 27 K C 1.825 178.378 176.600 -0.079 0.000 1.045 27 K CA 0.373 56.633 56.287 -0.044 0.000 0.962 27 K CB 0.203 32.684 32.500 -0.031 0.000 0.759 27 K HN -0.133 nan 8.250 nan 0.000 0.469 28 K N 0.915 121.264 120.400 -0.086 0.000 2.487 28 K HA -0.026 4.293 4.320 -0.000 0.000 0.192 28 K C 0.046 176.377 176.600 -0.448 0.000 1.027 28 K CA 0.275 56.457 56.287 -0.175 0.000 1.054 28 K CB -0.186 32.324 32.500 0.016 0.000 0.824 28 K HN 0.067 nan 8.250 nan 0.000 0.510 29 N N -0.419 118.099 118.700 -0.303 0.000 2.861 29 N HA -0.191 4.549 4.740 -0.000 0.000 0.247 29 N C -1.340 173.935 175.510 -0.392 0.000 1.117 29 N CA 0.349 53.216 53.050 -0.304 0.000 0.703 29 N CB -1.828 36.485 38.487 -0.290 0.000 1.052 29 N HN 0.050 nan 8.380 nan 0.000 0.555 30 F N 0.841 120.774 119.950 -0.028 0.000 2.408 30 F HA 0.407 4.933 4.527 -0.000 0.000 0.344 30 F C 1.104 176.975 175.800 0.119 0.000 1.112 30 F CA -0.649 57.359 58.000 0.014 0.000 1.096 30 F CB 0.938 39.892 39.000 -0.077 0.000 1.129 30 F HN -0.336 nan 8.300 nan 0.000 0.486 31 K N 4.695 125.293 120.400 0.330 0.000 2.201 31 K HA 0.406 4.726 4.320 -0.000 0.000 0.278 31 K C -0.223 176.511 176.600 0.223 0.000 1.027 31 K CA -0.342 56.077 56.287 0.219 0.000 0.909 31 K CB 1.375 33.947 32.500 0.121 0.000 1.062 31 K HN 0.579 nan 8.250 nan 0.000 0.465 32 I N 2.447 123.099 120.570 0.135 0.000 2.588 32 I HA -0.062 4.108 4.170 -0.000 0.000 0.283 32 I C 1.310 177.379 176.117 -0.079 0.000 1.119 32 I CA -0.100 61.167 61.300 -0.054 0.000 1.419 32 I CB 0.654 38.608 38.000 -0.077 0.000 1.394 32 I HN 0.262 nan 8.210 nan 0.000 0.562 33 V N 3.957 123.773 119.914 -0.163 0.000 3.013 33 V HA 0.092 4.212 4.120 -0.000 0.000 0.238 33 V C 0.407 176.359 176.094 -0.237 0.000 1.161 33 V CA 0.774 62.981 62.300 -0.155 0.000 1.170 33 V CB 0.847 32.589 31.823 -0.135 0.000 0.917 33 V HN 0.902 nan 8.190 nan 0.000 0.478 34 S N -0.480 114.988 115.700 -0.387 0.000 2.596 34 S HA 0.773 5.243 4.470 -0.000 0.000 0.270 34 S C -0.863 173.477 174.600 -0.433 0.000 1.155 34 S CA -0.551 57.362 58.200 -0.479 0.000 0.827 34 S CB 2.563 65.270 63.200 -0.822 0.000 1.130 34 S HN 0.173 nan 8.310 nan 0.000 0.467 35 M N 1.742 121.287 119.600 -0.092 0.000 2.457 35 M HA 0.317 4.797 4.480 -0.000 0.000 0.186 35 M C -2.035 174.444 176.300 0.298 0.000 0.962 35 M CA -0.170 55.233 55.300 0.171 0.000 0.909 35 M CB 0.964 33.577 32.600 0.021 0.000 2.798 35 M HN 0.747 nan 8.290 nan 0.000 0.412 36 K N 2.594 123.262 120.400 0.447 0.000 2.118 36 K HA 0.484 4.804 4.320 -0.000 0.000 0.264 36 K C -1.137 175.517 176.600 0.090 0.000 1.000 36 K CA -0.379 55.954 56.287 0.076 0.000 0.929 36 K CB 1.670 33.979 32.500 -0.319 0.000 1.021 36 K HN 0.561 nan 8.250 nan 0.000 0.463 37 F N 2.535 122.373 119.950 -0.187 0.000 2.427 37 F HA 0.339 4.866 4.527 -0.000 0.000 0.348 37 F C -1.603 174.082 175.800 -0.191 0.000 1.125 37 F CA -0.867 57.096 58.000 -0.062 0.000 0.989 37 F CB 0.706 39.706 39.000 -0.001 0.000 1.165 37 F HN 0.428 nan 8.300 nan 0.000 0.442 38 W N 5.077 125.981 121.300 -0.659 0.000 2.349 38 W HA 0.365 5.025 4.660 -0.000 0.000 0.309 38 W C 1.210 177.183 176.519 -0.911 0.000 1.083 38 W CA -0.803 56.203 57.345 -0.564 0.000 1.224 38 W CB 1.270 30.567 29.460 -0.271 0.000 1.256 38 W HN 0.641 nan 8.180 nan 0.000 0.461 39 S N 1.662 117.082 115.700 -0.466 0.000 2.399 39 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 39 S C 0.371 174.818 174.600 -0.254 0.000 1.022 39 S CA 0.954 58.936 58.200 -0.363 0.000 0.983 39 S CB -0.296 62.870 63.200 -0.055 0.000 0.803 39 S HN 0.546 nan 8.310 nan 0.000 0.480 40 K N 0.013 120.330 120.400 -0.139 0.000 2.606 40 K HA 0.630 4.950 4.320 -0.000 0.000 0.259 40 K C -0.919 175.651 176.600 -0.050 0.000 1.001 40 K CA -0.529 55.684 56.287 -0.125 0.000 0.881 40 K CB 1.027 33.461 32.500 -0.110 0.000 1.288 40 K HN 0.102 nan 8.250 nan 0.000 0.452 41 A N 4.181 126.941 122.820 -0.101 0.000 2.587 41 A HA 0.192 4.512 4.320 -0.000 0.000 0.235 41 A C -2.088 175.407 177.584 -0.148 0.000 1.044 41 A CA -0.398 51.522 52.037 -0.194 0.000 0.754 41 A CB -0.678 18.121 19.000 -0.336 0.000 0.968 41 A HN 0.564 nan 8.150 nan 0.000 0.509 42 P HA 0.067 nan 4.420 nan 0.000 0.265 42 P C 0.915 178.116 177.300 -0.165 0.000 1.193 42 P CA -0.127 62.905 63.100 -0.114 0.000 0.765 42 P CB 0.469 32.117 31.700 -0.087 0.000 0.823 43 R N 3.519 123.956 120.500 -0.106 0.000 2.211 43 R HA -0.210 4.130 4.340 -0.000 0.000 0.240 43 R C 0.796 177.036 176.300 -0.099 0.000 1.144 43 R CA 2.035 58.082 56.100 -0.088 0.000 0.992 43 R CB -0.348 29.927 30.300 -0.041 0.000 0.869 43 R HN 0.531 nan 8.270 nan 0.000 0.462 44 N N -0.449 118.174 118.700 -0.128 0.000 2.395 44 N HA -0.050 4.690 4.740 -0.000 0.000 0.175 44 N C 1.070 176.449 175.510 -0.219 0.000 1.029 44 N CA 0.237 53.214 53.050 -0.122 0.000 0.897 44 N CB 0.125 38.551 38.487 -0.101 0.000 0.991 44 N HN 0.037 nan 8.380 nan 0.000 0.441 45 L N 1.308 122.303 121.223 -0.380 0.000 1.994 45 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 45 L C 2.144 178.708 176.870 -0.511 0.000 1.071 45 L CA 1.253 55.693 54.840 -0.667 0.000 0.745 45 L CB -1.284 40.060 42.059 -1.192 0.000 0.892 45 L HN 0.198 nan 8.230 nan 0.000 0.431 46 I N 0.416 120.786 120.570 -0.333 0.000 2.087 46 I HA -0.316 3.854 4.170 -0.000 0.000 0.240 46 I C 2.528 178.657 176.117 0.020 0.000 1.054 46 I CA 1.622 62.863 61.300 -0.098 0.000 1.311 46 I CB -1.189 36.786 38.000 -0.042 0.000 1.024 46 I HN 0.442 nan 8.210 nan 0.000 0.402 47 E N 0.093 120.320 120.200 0.045 0.000 2.152 47 E HA -0.253 4.097 4.350 -0.000 0.000 0.192 47 E C 2.091 178.807 176.600 0.194 0.000 0.983 47 E CA 0.870 57.419 56.400 0.248 0.000 0.818 47 E CB -0.210 29.667 29.700 0.295 0.000 0.758 47 E HN 0.437 nan 8.360 nan 0.000 0.467 48 Q N 0.774 120.584 119.800 0.016 0.000 2.172 48 Q HA -0.190 4.150 4.340 -0.000 0.000 0.200 48 Q C 1.875 177.850 176.000 -0.042 0.000 0.964 48 Q CA 1.546 57.330 55.803 -0.031 0.000 0.855 48 Q CB -0.259 28.405 28.738 -0.123 0.000 0.918 48 Q HN 0.360 nan 8.270 nan 0.000 0.444 49 H N -0.980 117.954 119.070 -0.226 0.000 2.389 49 H HA -0.092 4.464 4.556 -0.000 0.000 0.299 49 H C 0.164 175.302 175.328 -0.316 0.000 1.081 49 H CA 1.675 57.533 56.048 -0.317 0.000 1.345 49 H CB -0.067 29.442 29.762 -0.422 0.000 1.393 49 H HN 0.412 nan 8.280 nan 0.000 0.520 50 Y N 1.111 121.358 120.300 -0.088 0.000 2.756 50 Y HA 0.108 4.657 4.550 -0.000 0.000 0.300 50 Y C 1.861 177.894 175.900 0.221 0.000 1.113 50 Y CA -0.345 57.722 58.100 -0.054 0.000 1.291 50 Y CB 0.208 38.630 38.460 -0.062 0.000 1.175 50 Y HN 0.280 nan 8.280 nan 0.000 0.534 51 K N 0.402 120.938 120.400 0.226 0.000 2.144 51 K HA -0.281 4.039 4.320 -0.000 0.000 0.209 51 K C 0.718 177.423 176.600 0.175 0.000 1.047 51 K CA 2.306 58.695 56.287 0.170 0.000 0.927 51 K CB -0.187 32.358 32.500 0.075 0.000 0.716 51 K HN 0.408 nan 8.250 nan 0.000 0.454 52 E N -0.263 120.083 120.200 0.244 0.000 2.511 52 E HA -0.034 4.316 4.350 -0.000 0.000 0.196 52 E C 0.875 177.579 176.600 0.173 0.000 1.066 52 E CA 0.334 56.848 56.400 0.191 0.000 0.871 52 E CB 0.124 29.945 29.700 0.201 0.000 0.863 52 E HN 0.504 nan 8.360 nan 0.000 0.520 53 H N -1.424 117.758 119.070 0.187 0.000 2.893 53 H HA 0.099 4.655 4.556 -0.000 0.000 0.270 53 H C 1.788 177.186 175.328 0.118 0.000 1.095 53 H CA 0.514 56.699 56.048 0.228 0.000 1.186 53 H CB 0.847 30.843 29.762 0.391 0.000 1.562 53 H HN 0.160 nan 8.280 nan 0.000 0.536 54 S N 1.239 116.839 115.700 -0.166 0.000 2.420 54 S HA -0.174 4.296 4.470 -0.000 0.000 0.237 54 S C 1.553 175.694 174.600 -0.765 0.000 1.023 54 S CA 1.397 58.955 58.200 -1.071 0.000 0.991 54 S CB -0.041 62.766 63.200 -0.654 0.000 0.792 54 S HN 0.545 nan 8.310 nan 0.000 0.488 55 E N 0.015 120.002 120.200 -0.356 0.000 2.526 55 E HA 0.185 4.535 4.350 -0.000 0.000 0.208 55 E C -0.248 176.222 176.600 -0.217 0.000 0.997 55 E CA -0.246 56.003 56.400 -0.252 0.000 0.961 55 E CB -0.168 29.423 29.700 -0.181 0.000 1.030 55 E HN 0.380 nan 8.360 nan 0.000 0.483 56 Q N 1.590 121.219 119.800 -0.285 0.000 2.373 56 Q HA 0.119 4.459 4.340 -0.000 0.000 0.255 56 Q C 1.364 177.127 176.000 -0.395 0.000 0.980 56 Q CA 0.301 55.834 55.803 -0.449 0.000 0.882 56 Q CB 1.289 29.432 28.738 -0.992 0.000 1.249 56 Q HN 0.194 nan 8.270 nan 0.000 0.438 57 S N 1.230 116.776 115.700 -0.257 0.000 2.392 57 S HA -0.266 4.204 4.470 -0.000 0.000 0.232 57 S C 1.627 176.205 174.600 -0.036 0.000 1.041 57 S CA 2.162 60.309 58.200 -0.087 0.000 1.026 57 S CB -0.743 62.463 63.200 0.010 0.000 0.845 57 S HN 0.728 nan 8.310 nan 0.000 0.465 58 Y N -0.666 119.674 120.300 0.066 0.000 2.475 58 Y HA 0.349 4.899 4.550 -0.000 0.000 0.289 58 Y C 1.952 177.890 175.900 0.063 0.000 1.121 58 Y CA -0.695 57.429 58.100 0.040 0.000 1.257 58 Y CB -1.009 37.452 38.460 0.001 0.000 1.026 58 Y HN 0.136 nan 8.280 nan 0.000 0.555 59 F N 2.422 122.246 119.950 -0.210 0.000 2.048 59 F HA -0.398 4.129 4.527 -0.000 0.000 0.296 59 F C 2.253 178.066 175.800 0.022 0.000 1.109 59 F CA 2.409 60.367 58.000 -0.070 0.000 1.214 59 F CB -0.636 38.287 39.000 -0.128 0.000 0.963 59 F HN 0.155 nan 8.300 nan 0.000 0.491 60 N N 0.231 119.075 118.700 0.241 0.000 2.069 60 N HA -0.211 4.529 4.740 -0.000 0.000 0.191 60 N C 1.572 177.114 175.510 0.054 0.000 1.031 60 N CA 1.774 54.913 53.050 0.148 0.000 0.852 60 N CB -0.529 38.042 38.487 0.141 0.000 1.018 60 N HN 0.432 nan 8.380 nan 0.000 0.423 61 D N 1.291 121.732 120.400 0.068 0.000 2.116 61 D HA -0.174 4.465 4.640 -0.000 0.000 0.193 61 D C 2.084 178.415 176.300 0.052 0.000 0.998 61 D CA 0.626 54.661 54.000 0.058 0.000 0.836 61 D CB -0.332 40.505 40.800 0.061 0.000 0.951 61 D HN 0.136 nan 8.370 nan 0.000 0.449 62 L N 1.417 122.649 121.223 0.015 0.000 1.978 62 L HA -0.226 4.114 4.340 -0.000 0.000 0.218 62 L C 2.473 179.354 176.870 0.019 0.000 1.075 62 L CA 1.739 56.564 54.840 -0.024 0.000 0.767 62 L CB -1.064 40.869 42.059 -0.209 0.000 0.890 62 L HN 0.115 nan 8.230 nan 0.000 0.434 63 C N 0.108 119.332 119.300 -0.126 0.000 2.446 63 C HA -0.103 4.357 4.460 -0.000 0.000 0.277 63 C C 2.286 177.277 174.990 0.002 0.000 1.275 63 C CA 0.507 59.476 59.018 -0.082 0.000 1.727 63 C CB -1.303 26.342 27.740 -0.158 0.000 2.010 63 C HN 0.613 nan 8.230 nan 0.000 0.486 64 D N 0.578 120.998 120.400 0.034 0.000 2.221 64 D HA -0.174 4.466 4.640 -0.000 0.000 0.204 64 D C 1.697 178.050 176.300 0.089 0.000 0.982 64 D CA 1.145 55.175 54.000 0.051 0.000 0.857 64 D CB -0.623 40.214 40.800 0.061 0.000 0.934 64 D HN 0.641 nan 8.370 nan 0.000 0.475 65 F N 1.187 121.124 119.950 -0.022 0.000 2.098 65 F HA -0.097 4.430 4.527 -0.000 0.000 0.294 65 F C 2.073 177.871 175.800 -0.002 0.000 1.107 65 F CA 0.772 58.767 58.000 -0.009 0.000 1.234 65 F CB -0.049 38.944 39.000 -0.012 0.000 1.002 65 F HN -0.267 nan 8.300 nan 0.000 0.472 66 M N 1.338 120.783 119.600 -0.257 0.000 2.706 66 M HA -0.016 4.464 4.480 -0.000 0.000 0.251 66 M C 1.234 177.383 176.300 -0.252 0.000 1.070 66 M CA 0.766 55.861 55.300 -0.341 0.000 1.073 66 M CB -1.277 31.284 32.600 -0.066 0.000 1.449 66 M HN 0.350 nan 8.290 nan 0.000 0.531 67 V N -3.339 116.458 119.914 -0.194 0.000 3.252 67 V HA 0.211 4.331 4.120 -0.000 0.000 0.320 67 V C 1.325 177.344 176.094 -0.124 0.000 1.459 67 V CA 0.449 62.662 62.300 -0.145 0.000 1.095 67 V CB -0.444 31.326 31.823 -0.090 0.000 0.997 67 V HN 0.337 nan 8.190 nan 0.000 0.469 68 S N -0.224 115.388 115.700 -0.147 0.000 2.558 68 S HA 0.626 5.096 4.470 -0.000 0.000 0.217 68 S C 0.940 175.482 174.600 -0.098 0.000 0.975 68 S CA 0.523 58.677 58.200 -0.077 0.000 0.912 68 S CB 0.293 63.489 63.200 -0.006 0.000 0.776 68 S HN 1.398 nan 8.310 nan 0.000 0.526 69 G N 0.584 109.281 108.800 -0.173 0.000 2.506 69 G HA2 0.544 4.504 3.960 -0.000 0.000 0.292 69 G HA3 0.544 4.504 3.960 -0.000 0.000 0.292 69 G C -3.586 171.128 174.900 -0.309 0.000 1.425 69 G CA -1.258 43.729 45.100 -0.189 0.000 0.788 69 G HN -0.018 nan 8.290 nan 0.000 0.490 70 P HA 0.447 nan 4.420 nan 0.000 0.270 70 P C -0.407 176.504 177.300 -0.649 0.000 1.227 70 P CA -0.009 62.600 63.100 -0.818 0.000 0.788 70 P CB 0.680 31.528 31.700 -1.420 0.000 0.926 71 I N 0.692 120.981 120.570 -0.468 0.000 2.722 71 I HA 0.369 4.539 4.170 -0.000 0.000 0.295 71 I C -0.447 175.713 176.117 0.072 0.000 1.161 71 I CA -0.700 60.544 61.300 -0.093 0.000 1.032 71 I CB 2.058 39.929 38.000 -0.215 0.000 1.244 71 I HN 0.136 nan 8.210 nan 0.000 0.421 72 I N 3.823 124.541 120.570 0.247 0.000 2.441 72 I HA 0.335 4.505 4.170 -0.000 0.000 0.295 72 I C -0.393 175.747 176.117 0.038 0.000 0.994 72 I CA -0.237 61.218 61.300 0.258 0.000 1.144 72 I CB 2.083 40.305 38.000 0.370 0.000 1.314 72 I HN 0.466 nan 8.210 nan 0.000 0.445 73 S N 6.863 122.611 115.700 0.079 0.000 2.456 73 S HA 0.688 5.157 4.470 -0.000 0.000 0.316 73 S C -0.518 174.204 174.600 0.203 0.000 1.089 73 S CA -0.578 57.592 58.200 -0.049 0.000 1.101 73 S CB 1.130 64.230 63.200 -0.167 0.000 0.995 73 S HN 0.270 nan 8.310 nan 0.000 0.468 74 I N 1.958 122.538 120.570 0.016 0.000 2.603 74 I HA 0.417 4.587 4.170 -0.000 0.000 0.300 74 I C -0.555 175.435 176.117 -0.212 0.000 1.017 74 I CA -0.819 60.361 61.300 -0.200 0.000 1.098 74 I CB 1.983 39.598 38.000 -0.642 0.000 1.279 74 I HN 0.357 nan 8.210 nan 0.000 0.437 75 V N 5.807 125.508 119.914 -0.355 0.000 2.275 75 V HA 0.319 4.439 4.120 -0.000 0.000 0.272 75 V C -0.414 175.524 176.094 -0.260 0.000 1.028 75 V CA -0.641 61.512 62.300 -0.245 0.000 0.810 75 V CB -0.569 31.088 31.823 -0.277 0.000 1.043 75 V HN 0.446 nan 8.190 nan 0.000 0.453 76 Y N 2.185 122.453 120.300 -0.052 0.000 2.281 76 Y HA 0.441 4.991 4.550 -0.000 0.000 0.337 76 Y C 0.794 176.681 175.900 -0.022 0.000 1.304 76 Y CA 0.058 58.138 58.100 -0.033 0.000 1.465 76 Y CB 0.767 39.182 38.460 -0.076 0.000 1.350 76 Y HN 0.547 nan 8.280 nan 0.000 0.575 77 E N 0.239 120.591 120.200 0.253 0.000 2.311 77 E HA 0.571 4.921 4.350 -0.000 0.000 0.281 77 E C -1.187 175.611 176.600 0.331 0.000 0.905 77 E CA -0.440 56.075 56.400 0.192 0.000 0.778 77 E CB 1.698 31.464 29.700 0.109 0.000 1.240 77 E HN 0.849 nan 8.360 nan 0.000 0.410 78 G N 1.364 110.361 108.800 0.330 0.000 2.466 78 G HA2 0.186 4.146 3.960 -0.000 0.000 0.291 78 G HA3 0.186 4.146 3.960 -0.000 0.000 0.291 78 G C -0.935 174.136 174.900 0.285 0.000 1.460 78 G CA -0.705 44.624 45.100 0.382 0.000 0.791 78 G HN 0.297 nan 8.290 nan 0.000 0.505 79 T N 1.873 116.542 114.554 0.191 0.000 2.778 79 T HA 0.246 4.596 4.350 -0.000 0.000 0.282 79 T C 0.385 175.197 174.700 0.187 0.000 0.983 79 T CA 1.629 63.811 62.100 0.136 0.000 1.193 79 T CB -0.176 68.734 68.868 0.070 0.000 0.938 79 T HN 0.597 nan 8.240 nan 0.000 0.523 80 D N 1.970 122.445 120.400 0.125 0.000 2.772 80 D HA -0.228 4.412 4.640 -0.000 0.000 0.233 80 D C 1.161 177.515 176.300 0.090 0.000 1.143 80 D CA 0.773 54.832 54.000 0.098 0.000 0.700 80 D CB -0.967 39.886 40.800 0.088 0.000 1.076 80 D HN 0.715 nan 8.370 nan 0.000 0.430 81 A N -0.251 122.604 122.820 0.059 0.000 1.933 81 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 81 A C 2.365 179.790 177.584 -0.266 0.000 1.175 81 A CA 1.323 53.230 52.037 -0.216 0.000 0.628 81 A CB -0.248 18.613 19.000 -0.231 0.000 0.814 81 A HN 0.472 nan 8.150 nan 0.000 0.444 82 I N 0.451 120.954 120.570 -0.112 0.000 2.076 82 I HA -0.298 3.872 4.170 -0.000 0.000 0.237 82 I C 3.002 179.067 176.117 -0.086 0.000 1.059 82 I CA 1.853 63.100 61.300 -0.088 0.000 1.317 82 I CB -0.580 37.404 38.000 -0.027 0.000 1.037 82 I HN 0.516 nan 8.210 nan 0.000 0.398 83 S N 1.310 116.984 115.700 -0.043 0.000 2.356 83 S HA -0.219 4.250 4.470 -0.000 0.000 0.223 83 S C 2.022 176.602 174.600 -0.033 0.000 1.032 83 S CA 1.209 59.394 58.200 -0.025 0.000 1.005 83 S CB -0.510 62.691 63.200 0.002 0.000 0.867 83 S HN 0.357 nan 8.310 nan 0.000 0.449 84 K N 0.872 121.261 120.400 -0.019 0.000 2.063 84 K HA 0.012 4.332 4.320 -0.000 0.000 0.208 84 K C 2.164 178.730 176.600 -0.057 0.000 1.048 84 K CA 1.752 58.051 56.287 0.020 0.000 0.928 84 K CB -0.479 32.131 32.500 0.184 0.000 0.713 84 K HN 0.462 nan 8.250 nan 0.000 0.442 85 I N 0.784 121.228 120.570 -0.210 0.000 2.493 85 I HA -0.200 3.970 4.170 -0.000 0.000 0.254 85 I C 2.397 178.433 176.117 -0.136 0.000 1.160 85 I CA 0.773 61.928 61.300 -0.241 0.000 1.445 85 I CB -0.233 37.538 38.000 -0.380 0.000 1.086 85 I HN 0.177 nan 8.210 nan 0.000 0.433 86 R N 1.028 121.463 120.500 -0.107 0.000 2.066 86 R HA -0.075 4.265 4.340 -0.000 0.000 0.232 86 R C 2.300 178.572 176.300 -0.047 0.000 1.131 86 R CA 1.054 57.109 56.100 -0.075 0.000 0.955 86 R CB -0.499 29.767 30.300 -0.058 0.000 0.851 86 R HN 0.388 nan 8.270 nan 0.000 0.432 87 R N 0.563 121.044 120.500 -0.031 0.000 2.117 87 R HA -0.114 4.226 4.340 -0.000 0.000 0.243 87 R C 2.365 178.656 176.300 -0.015 0.000 1.143 87 R CA 1.275 57.367 56.100 -0.013 0.000 0.968 87 R CB -0.434 29.867 30.300 0.002 0.000 0.863 87 R HN 0.229 nan 8.270 nan 0.000 0.444 88 L N 0.311 121.521 121.223 -0.022 0.000 2.217 88 L HA -0.128 4.212 4.340 -0.000 0.000 0.211 88 L C 2.750 179.602 176.870 -0.030 0.000 1.107 88 L CA 0.930 55.758 54.840 -0.021 0.000 0.783 88 L CB -0.493 41.551 42.059 -0.025 0.000 0.919 88 L HN 0.300 nan 8.230 nan 0.000 0.442 89 Q N 0.880 120.655 119.800 -0.042 0.000 2.061 89 Q HA -0.050 4.290 4.340 -0.000 0.000 0.204 89 Q C 0.690 176.677 176.000 -0.022 0.000 0.984 89 Q CA 1.096 56.877 55.803 -0.038 0.000 0.846 89 Q CB 0.107 28.815 28.738 -0.051 0.000 0.902 89 Q HN 0.452 nan 8.270 nan 0.000 0.421 90 G N 1.659 110.448 108.800 -0.020 0.000 2.777 90 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.686 90 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.686 90 G C -0.722 174.173 174.900 -0.010 0.000 1.177 90 G CA -0.214 44.879 45.100 -0.012 0.000 0.775 90 G HN 0.541 nan 8.290 nan 0.000 0.613 91 N N 0.619 119.315 118.700 -0.007 0.000 2.232 91 N HA -0.020 4.719 4.740 -0.000 0.000 0.251 91 N C 1.930 177.436 175.510 -0.006 0.000 1.242 91 N CA 1.187 54.234 53.050 -0.004 0.000 0.837 91 N CB 0.380 38.865 38.487 -0.003 0.000 1.079 91 N HN 0.680 nan 8.380 nan 0.000 0.461 92 T N 1.161 115.713 114.554 -0.003 0.000 2.803 92 T HA -0.191 4.159 4.350 -0.000 0.000 0.269 92 T C 0.871 175.555 174.700 -0.027 0.000 1.052 92 T CA 0.945 63.039 62.100 -0.011 0.000 1.136 92 T CB -0.281 68.582 68.868 -0.009 0.000 0.864 92 T HN 0.547 nan 8.240 nan 0.000 0.467 93 N N 2.370 121.056 118.700 -0.024 0.000 2.406 93 N HA 0.135 4.874 4.740 -0.000 0.000 0.251 93 N C -1.837 173.658 175.510 -0.025 0.000 1.069 93 N CA -2.555 50.477 53.050 -0.029 0.000 0.947 93 N CB 1.422 39.895 38.487 -0.022 0.000 1.111 93 N HN 0.002 nan 8.380 nan 0.000 0.497 94 P HA -0.143 nan 4.420 nan 0.000 0.227 94 P C 0.587 177.876 177.300 -0.019 0.000 1.145 94 P CA 1.085 64.170 63.100 -0.026 0.000 0.769 94 P CB 0.334 32.015 31.700 -0.032 0.000 0.769 95 L N -2.216 118.997 121.223 -0.018 0.000 2.728 95 L HA 0.352 4.692 4.340 -0.000 0.000 0.238 95 L C 1.779 178.643 176.870 -0.010 0.000 1.143 95 L CA 0.209 55.041 54.840 -0.013 0.000 0.937 95 L CB -0.035 42.016 42.059 -0.013 0.000 1.225 95 L HN -0.093 nan 8.230 nan 0.000 0.507 96 A N -1.006 121.807 122.820 -0.011 0.000 2.530 96 A HA 0.163 4.483 4.320 -0.000 0.000 0.214 96 A C 0.872 178.451 177.584 -0.007 0.000 1.352 96 A CA 0.013 52.045 52.037 -0.008 0.000 1.035 96 A CB 0.333 19.328 19.000 -0.007 0.000 1.296 96 A HN 0.217 nan 8.150 nan 0.000 0.563 97 S N 1.297 116.992 115.700 -0.009 0.000 2.455 97 S HA 0.620 5.090 4.470 -0.000 0.000 0.278 97 S C 0.405 175.001 174.600 -0.007 0.000 1.216 97 S CA 0.066 58.261 58.200 -0.009 0.000 1.055 97 S CB 0.908 64.102 63.200 -0.010 0.000 0.939 97 S HN 1.149 nan 8.310 nan 0.000 0.494 98 A N 5.074 127.891 122.820 -0.006 0.000 2.511 98 A HA 0.488 4.808 4.320 -0.000 0.000 0.242 98 A C -2.251 175.330 177.584 -0.006 0.000 1.069 98 A CA -1.286 50.748 52.037 -0.005 0.000 0.763 98 A CB -0.655 18.342 19.000 -0.004 0.000 1.001 98 A HN 0.662 nan 8.150 nan 0.000 0.498 99 P HA 0.345 nan 4.420 nan 0.000 0.269 99 P C 1.081 178.378 177.300 -0.006 0.000 1.209 99 P CA 1.455 64.551 63.100 -0.006 0.000 0.776 99 P CB 0.896 32.593 31.700 -0.005 0.000 0.876 100 G N 0.874 109.671 108.800 -0.006 0.000 2.284 100 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.216 100 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.216 100 G C 0.341 175.237 174.900 -0.007 0.000 1.009 100 G CA 0.273 45.370 45.100 -0.006 0.000 0.625 100 G HN 0.841 nan 8.290 nan 0.000 0.501 101 T N -0.894 113.655 114.554 -0.008 0.000 2.927 101 T HA 0.743 5.093 4.350 -0.000 0.000 0.281 101 T C 1.708 176.401 174.700 -0.011 0.000 0.998 101 T CA -0.141 61.953 62.100 -0.010 0.000 1.019 101 T CB 1.754 70.616 68.868 -0.010 0.000 1.061 101 T HN 0.224 nan 8.240 nan 0.000 0.518 102 I N 0.398 120.960 120.570 -0.014 0.000 2.099 102 I HA -0.175 3.995 4.170 -0.000 0.000 0.239 102 I C 3.118 179.231 176.117 -0.008 0.000 1.066 102 I CA 1.462 62.754 61.300 -0.013 0.000 1.324 102 I CB -0.329 37.661 38.000 -0.016 0.000 1.037 102 I HN 0.668 nan 8.210 nan 0.000 0.401 103 R N 0.539 121.034 120.500 -0.007 0.000 2.075 103 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 103 R C 2.424 178.720 176.300 -0.007 0.000 1.126 103 R CA 1.418 57.515 56.100 -0.005 0.000 0.963 103 R CB -0.760 29.537 30.300 -0.005 0.000 0.858 103 R HN 0.467 nan 8.270 nan 0.000 0.435 104 G N 0.527 109.322 108.800 -0.008 0.000 2.450 104 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.220 104 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.220 104 G C 0.915 175.810 174.900 -0.007 0.000 1.130 104 G CA 1.110 46.205 45.100 -0.008 0.000 0.760 104 G HN 0.237 nan 8.290 nan 0.000 0.557 105 D N -0.414 119.982 120.400 -0.007 0.000 2.240 105 D HA 0.122 4.762 4.640 -0.000 0.000 0.206 105 D C 2.412 178.709 176.300 -0.005 0.000 0.963 105 D CA 0.464 54.460 54.000 -0.006 0.000 0.863 105 D CB 0.379 41.174 40.800 -0.007 0.000 0.973 105 D HN 0.349 nan 8.370 nan 0.000 0.501 106 L N -0.509 120.711 121.223 -0.004 0.000 2.803 106 L HA 0.361 4.701 4.340 -0.000 0.000 0.246 106 L C 0.751 177.621 176.870 0.001 0.000 1.100 106 L CA -0.113 54.726 54.840 -0.002 0.000 0.919 106 L CB 0.590 42.647 42.059 -0.002 0.000 1.285 106 L HN -0.197 nan 8.230 nan 0.000 0.522 107 A N 0.283 123.102 122.820 -0.001 0.000 2.303 107 A HA 0.557 4.877 4.320 -0.000 0.000 0.317 107 A C -0.120 177.456 177.584 -0.012 0.000 1.149 107 A CA -0.122 51.913 52.037 -0.003 0.000 0.822 107 A CB 0.710 19.708 19.000 -0.002 0.000 1.131 107 A HN 0.157 nan 8.150 nan 0.000 0.493 108 N N 0.319 119.007 118.700 -0.019 0.000 2.547 108 N HA 0.245 4.985 4.740 -0.000 0.000 0.285 108 N C -1.664 173.822 175.510 -0.041 0.000 1.600 108 N CA -0.043 52.992 53.050 -0.025 0.000 0.872 108 N CB 0.415 38.892 38.487 -0.017 0.000 1.412 108 N HN 0.724 nan 8.380 nan 0.000 0.489 109 D N -1.032 119.334 120.400 -0.056 0.000 2.736 109 D HA 0.213 4.853 4.640 -0.000 0.000 0.223 109 D C 0.440 176.680 176.300 -0.100 0.000 1.231 109 D CA -0.582 53.367 54.000 -0.086 0.000 0.818 109 D CB 1.608 42.337 40.800 -0.119 0.000 1.587 109 D HN -0.042 nan 8.370 nan 0.000 0.463 110 I N 2.116 122.617 120.570 -0.114 0.000 2.676 110 I HA 0.123 4.293 4.170 -0.000 0.000 0.259 110 I C 1.668 177.681 176.117 -0.175 0.000 1.194 110 I CA 1.341 62.565 61.300 -0.126 0.000 1.473 110 I CB -0.016 37.909 38.000 -0.125 0.000 1.096 110 I HN 0.398 nan 8.210 nan 0.000 0.443 111 R N 0.739 121.107 120.500 -0.220 0.000 2.064 111 R HA 0.175 4.515 4.340 -0.000 0.000 0.210 111 R C 0.528 176.595 176.300 -0.388 0.000 1.221 111 R CA 0.172 56.088 56.100 -0.306 0.000 1.055 111 R CB -0.131 29.954 30.300 -0.359 0.000 0.946 111 R HN 0.282 nan 8.270 nan 0.000 0.459 112 E N 2.656 122.540 120.200 -0.527 0.000 1.896 112 E HA -0.031 4.319 4.350 -0.000 0.000 0.276 112 E C -0.706 175.844 176.600 -0.083 0.000 1.171 112 E CA 0.001 56.138 56.400 -0.438 0.000 1.118 112 E CB -0.074 29.411 29.700 -0.358 0.000 1.077 112 E HN 0.416 nan 8.360 nan 0.000 0.452 113 N N 3.453 122.163 118.700 0.017 0.000 2.338 113 N HA 0.076 4.816 4.740 -0.000 0.000 0.251 113 N C 0.708 176.269 175.510 0.084 0.000 1.199 113 N CA -0.353 52.718 53.050 0.034 0.000 0.879 113 N CB 0.045 38.535 38.487 0.005 0.000 1.159 113 N HN 0.438 nan 8.380 nan 0.000 0.514 114 L N -1.780 119.524 121.223 0.135 0.000 3.159 114 L HA -0.288 4.051 4.340 -0.000 0.000 0.370 114 L C 0.115 177.045 176.870 0.101 0.000 1.458 114 L CA 1.810 56.714 54.840 0.107 0.000 3.093 114 L CB -1.026 41.064 42.059 0.052 0.000 1.152 114 L HN 0.440 nan 8.230 nan 0.000 0.779 115 I N -0.999 119.629 120.570 0.096 0.000 2.656 115 I HA 0.427 4.597 4.170 -0.000 0.000 0.292 115 I C -0.467 175.727 176.117 0.128 0.000 1.144 115 I CA -0.678 60.675 61.300 0.087 0.000 1.038 115 I CB 1.978 40.000 38.000 0.036 0.000 1.244 115 I HN 0.206 nan 8.210 nan 0.000 0.420 116 H N 6.481 125.586 119.070 0.059 0.000 2.479 116 H HA 0.841 5.396 4.556 -0.000 0.000 0.335 116 H C -1.227 174.133 175.328 0.055 0.000 1.142 116 H CA -0.216 55.886 56.048 0.089 0.000 1.234 116 H CB 1.805 31.647 29.762 0.134 0.000 1.503 116 H HN 0.681 nan 8.280 nan 0.000 0.510 117 A N 3.343 125.638 122.820 -0.875 0.000 2.429 117 A HA 0.408 4.728 4.320 -0.000 0.000 0.289 117 A C -0.578 176.630 177.584 -0.626 0.000 1.043 117 A CA -0.722 50.975 52.037 -0.568 0.000 0.722 117 A CB 0.975 19.829 19.000 -0.245 0.000 1.243 117 A HN 0.767 nan 8.150 nan 0.000 0.415 118 S N 0.986 116.522 115.700 -0.272 0.000 2.561 118 S HA 0.036 4.506 4.470 -0.000 0.000 0.294 118 S C 0.998 175.582 174.600 -0.026 0.000 1.294 118 S CA 1.185 59.398 58.200 0.020 0.000 1.055 118 S CB 0.408 63.686 63.200 0.130 0.000 0.819 118 S HN 0.875 nan 8.310 nan 0.000 0.503 119 D N -0.117 120.308 120.400 0.041 0.000 2.354 119 D HA 0.122 4.762 4.640 -0.000 0.000 0.209 119 D C 0.428 176.749 176.300 0.034 0.000 1.015 119 D CA 0.171 54.190 54.000 0.031 0.000 0.867 119 D CB 0.189 41.030 40.800 0.068 0.000 0.933 119 D HN 0.428 nan 8.370 nan 0.000 0.520 120 S N -1.888 113.840 115.700 0.047 0.000 2.615 120 S HA 0.218 4.688 4.470 -0.000 0.000 0.268 120 S C 0.411 175.040 174.600 0.049 0.000 1.146 120 S CA -0.970 57.255 58.200 0.042 0.000 0.818 120 S CB 1.335 64.562 63.200 0.045 0.000 1.111 120 S HN -0.093 nan 8.310 nan 0.000 0.465 121 E N 0.673 120.898 120.200 0.042 0.000 2.065 121 E HA -0.241 4.109 4.350 -0.000 0.000 0.201 121 E C 0.763 177.396 176.600 0.056 0.000 1.016 121 E CA 2.089 58.516 56.400 0.045 0.000 0.818 121 E CB -0.302 29.422 29.700 0.038 0.000 0.749 121 E HN 0.624 nan 8.360 nan 0.000 0.453 122 D N -0.227 120.205 120.400 0.054 0.000 2.178 122 D HA -0.070 4.570 4.640 -0.000 0.000 0.201 122 D C 1.911 178.255 176.300 0.073 0.000 0.980 122 D CA 0.838 54.873 54.000 0.058 0.000 0.842 122 D CB -0.141 40.688 40.800 0.049 0.000 0.948 122 D HN 0.019 nan 8.370 nan 0.000 0.472 123 S N 0.158 115.908 115.700 0.084 0.000 2.470 123 S HA 0.098 4.568 4.470 -0.000 0.000 0.225 123 S C 2.002 176.683 174.600 0.135 0.000 1.006 123 S CA 0.525 58.791 58.200 0.111 0.000 0.934 123 S CB 0.229 63.503 63.200 0.124 0.000 0.778 123 S HN 0.324 nan 8.310 nan 0.000 0.517 124 A N 1.775 124.662 122.820 0.113 0.000 1.854 124 A HA 0.029 4.349 4.320 -0.000 0.000 0.214 124 A C 2.297 179.957 177.584 0.126 0.000 1.192 124 A CA 1.326 53.435 52.037 0.120 0.000 0.611 124 A CB -1.000 18.050 19.000 0.083 0.000 0.832 124 A HN 0.307 nan 8.150 nan 0.000 0.442 125 V N 0.855 120.829 119.914 0.099 0.000 2.255 125 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 125 V C 2.440 178.600 176.094 0.109 0.000 1.051 125 V CA 2.414 64.770 62.300 0.094 0.000 1.018 125 V CB -0.907 30.958 31.823 0.071 0.000 0.641 125 V HN 0.624 nan 8.190 nan 0.000 0.445 126 D N 0.028 120.489 120.400 0.101 0.000 2.137 126 D HA -0.243 4.397 4.640 -0.000 0.000 0.189 126 D C 2.211 178.592 176.300 0.135 0.000 0.998 126 D CA 2.194 56.252 54.000 0.097 0.000 0.839 126 D CB -0.067 40.785 40.800 0.087 0.000 0.962 126 D HN 0.602 nan 8.370 nan 0.000 0.446 127 E N -0.452 119.867 120.200 0.197 0.000 2.204 127 E HA -0.070 4.280 4.350 -0.000 0.000 0.194 127 E C 2.374 179.208 176.600 0.390 0.000 0.989 127 E CA 0.217 56.807 56.400 0.318 0.000 0.824 127 E CB 0.121 30.063 29.700 0.403 0.000 0.756 127 E HN 0.399 nan 8.360 nan 0.000 0.477 128 I N 0.851 121.602 120.570 0.301 0.000 2.133 128 I HA -0.288 3.882 4.170 -0.000 0.000 0.238 128 I C 2.569 178.875 176.117 0.315 0.000 1.074 128 I CA 1.333 62.839 61.300 0.344 0.000 1.342 128 I CB -0.434 37.711 38.000 0.242 0.000 1.053 128 I HN 0.143 nan 8.210 nan 0.000 0.404 129 S N 1.368 117.185 115.700 0.195 0.000 2.402 129 S HA -0.184 4.286 4.470 -0.000 0.000 0.233 129 S C 1.940 176.585 174.600 0.074 0.000 1.030 129 S CA 1.193 59.474 58.200 0.135 0.000 1.003 129 S CB -1.043 62.208 63.200 0.084 0.000 0.813 129 S HN 0.442 nan 8.310 nan 0.000 0.477 130 I N -1.026 119.558 120.570 0.023 0.000 2.361 130 I HA -0.102 4.068 4.170 -0.000 0.000 0.251 130 I C 2.073 177.975 176.117 -0.359 0.000 1.133 130 I CA 1.338 62.515 61.300 -0.204 0.000 1.413 130 I CB -0.329 37.487 38.000 -0.307 0.000 1.073 130 I HN 0.369 nan 8.210 nan 0.000 0.424 131 W N -0.939 120.308 121.300 -0.088 0.000 2.842 131 W HA 0.212 4.871 4.660 -0.000 0.000 0.267 131 W C 0.318 176.563 176.519 -0.457 0.000 1.219 131 W CA -0.283 56.906 57.345 -0.261 0.000 1.458 131 W CB 0.321 29.572 29.460 -0.349 0.000 1.006 131 W HN -0.197 nan 8.180 nan 0.000 0.603 132 F N 1.213 121.338 119.950 0.291 0.000 2.622 132 F HA 0.387 4.913 4.527 -0.000 0.000 0.338 132 F C -2.224 173.645 175.800 0.115 0.000 1.334 132 F CA -2.223 55.889 58.000 0.187 0.000 1.179 132 F CB -0.335 38.755 39.000 0.149 0.000 1.471 132 F HN -0.399 nan 8.300 nan 0.000 0.576 133 P HA 0.000 nan 4.420 nan 0.000 0.216 133 P CA 0.000 63.169 63.100 0.114 0.000 0.800 133 P CB 0.000 31.737 31.700 0.062 0.000 0.726