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 3d4r_1_A DATA FIRST_RESID -7 DATA SEQUENCE HENLYFQGXK IPKIYVEGEL NDGDRVAIEK DGNAIIFLEK DEEYSGNGKL DATA SEQUENCE LYQVIYDDLA KYXSLDTLKK DVLIQYPDKH TLTYLKAGTK LISVPAEGYK DATA SEQUENCE VYPIXDFGFR VLKGYRLATL ESKKGDLRYV NSPVSGTVIF XNEIPSERAN DATA SEQUENCE YVFYXLEE 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 -7 H HA 0.000 nan 4.556 nan 0.000 0.296 -7 H C 0.000 175.344 175.328 0.027 0.000 0.993 -7 H CA 0.000 56.068 56.048 0.033 0.000 1.023 -7 H CB 0.000 29.773 29.762 0.018 0.000 1.292 -6 E N -0.185 120.030 120.200 0.025 0.000 3.286 -6 E HA -0.186 4.164 4.350 0.000 0.000 0.292 -6 E C 0.064 176.679 176.600 0.026 0.000 0.928 -6 E CA 1.025 57.431 56.400 0.011 0.000 0.982 -6 E CB -1.055 28.640 29.700 -0.008 0.000 1.500 -6 E HN 0.726 nan 8.360 nan 0.000 0.441 -5 N N 0.275 119.012 118.700 0.062 0.000 2.317 -5 N HA 0.229 4.969 4.740 0.000 0.000 0.245 -5 N C 0.341 175.914 175.510 0.105 0.000 1.294 -5 N CA -0.130 52.972 53.050 0.086 0.000 0.924 -5 N CB 0.372 38.934 38.487 0.126 0.000 1.186 -5 N HN 0.076 nan 8.380 nan 0.000 0.495 -4 L N 1.040 122.334 121.223 0.120 0.000 2.490 -4 L HA 0.027 4.367 4.340 0.000 0.000 0.274 -4 L C -0.023 176.881 176.870 0.057 0.000 1.201 -4 L CA 0.089 54.952 54.840 0.038 0.000 0.869 -4 L CB -0.120 41.959 42.059 0.033 0.000 1.123 -4 L HN 0.445 nan 8.230 nan 0.000 0.484 -3 Y N 2.971 123.144 120.300 -0.211 0.000 2.323 -3 Y HA 0.321 4.872 4.550 0.000 0.000 0.331 -3 Y C -0.248 175.494 175.900 -0.262 0.000 1.092 -3 Y CA -0.587 57.454 58.100 -0.099 0.000 1.150 -3 Y CB 0.940 39.374 38.460 -0.044 0.000 1.200 -3 Y HN 0.359 nan 8.280 nan 0.000 0.472 -2 F N 3.347 123.078 119.950 -0.364 0.000 2.810 -2 F HA 0.222 4.749 4.527 0.000 0.000 0.353 -2 F C 0.108 175.634 175.800 -0.456 0.000 1.227 -2 F CA -0.417 57.454 58.000 -0.214 0.000 1.210 -2 F CB 0.137 39.163 39.000 0.044 0.000 1.039 -2 F HN 0.584 nan 8.300 nan 0.000 0.509 -1 Q N 0.406 119.591 119.800 -1.024 0.000 2.453 -1 Q HA -0.193 4.147 4.340 0.000 0.000 0.294 -1 Q C 0.963 176.840 176.000 -0.205 0.000 1.295 -1 Q CA 0.675 56.139 55.803 -0.565 0.000 0.853 -1 Q CB -1.716 26.950 28.738 -0.119 0.000 1.193 -1 Q HN 0.790 nan 8.270 nan 0.000 0.461 3 I N -1.056 119.295 120.570 -0.365 0.000 2.982 3 I HA 0.905 5.075 4.170 0.000 0.000 0.312 3 I C -2.538 173.180 176.117 -0.665 0.000 1.041 3 I CA -2.956 57.855 61.300 -0.815 0.000 1.053 3 I CB 2.308 39.677 38.000 -1.051 0.000 1.248 3 I HN 0.382 nan 8.210 nan 0.000 0.471 4 P HA 0.215 nan 4.420 nan 0.000 0.272 4 P C -1.300 175.847 177.300 -0.254 0.000 1.223 4 P CA -0.343 62.435 63.100 -0.538 0.000 0.784 4 P CB 0.446 31.684 31.700 -0.771 0.000 0.923 5 K N 1.558 121.863 120.400 -0.157 0.000 2.185 5 K HA 0.478 4.799 4.320 0.000 0.000 0.271 5 K C -0.077 176.497 176.600 -0.042 0.000 1.013 5 K CA -0.489 55.730 56.287 -0.113 0.000 0.943 5 K CB 0.739 33.178 32.500 -0.102 0.000 0.998 5 K HN 0.450 nan 8.250 nan 0.000 0.468 6 I N 2.268 122.770 120.570 -0.114 0.000 2.466 6 I HA 0.294 4.464 4.170 0.000 0.000 0.289 6 I C -1.648 174.347 176.117 -0.203 0.000 1.026 6 I CA -0.837 60.457 61.300 -0.010 0.000 1.078 6 I CB 0.838 38.907 38.000 0.116 0.000 1.249 6 I HN 0.481 nan 8.210 nan 0.000 0.429 7 Y N 5.786 126.083 120.300 -0.005 0.000 2.364 7 Y HA 0.655 5.205 4.550 0.000 0.000 0.340 7 Y C -0.434 175.414 175.900 -0.086 0.000 0.975 7 Y CA -0.863 57.214 58.100 -0.038 0.000 1.089 7 Y CB 2.006 40.421 38.460 -0.076 0.000 1.192 7 Y HN 0.180 nan 8.280 nan 0.000 0.454 8 V N 2.742 122.671 119.914 0.027 0.000 2.656 8 V HA 0.255 4.376 4.120 0.000 0.000 0.307 8 V C -0.181 175.910 176.094 -0.006 0.000 1.051 8 V CA -1.318 60.913 62.300 -0.116 0.000 0.893 8 V CB 1.870 33.431 31.823 -0.438 0.000 0.999 8 V HN 0.729 nan 8.190 nan 0.000 0.426 9 E N 2.801 122.984 120.200 -0.028 0.000 2.376 9 E HA 0.247 4.597 4.350 0.000 0.000 0.266 9 E C 1.129 177.772 176.600 0.071 0.000 1.009 9 E CA 1.061 57.485 56.400 0.041 0.000 0.902 9 E CB 0.940 30.650 29.700 0.018 0.000 0.972 9 E HN 1.148 nan 8.360 nan 0.000 0.439 10 G N 4.554 113.455 108.800 0.169 0.000 2.179 10 G HA2 -0.237 3.723 3.960 0.000 0.000 0.260 10 G HA3 -0.237 3.723 3.960 0.000 0.000 0.260 10 G C 0.140 175.035 174.900 -0.009 0.000 0.977 10 G CA 0.342 45.497 45.100 0.092 0.000 0.641 10 G HN 0.588 nan 8.290 nan 0.000 0.533 11 E N 0.742 120.945 120.200 0.005 0.000 2.325 11 E HA 0.327 4.677 4.350 0.000 0.000 0.295 11 E C 1.013 177.368 176.600 -0.408 0.000 1.461 11 E CA -0.405 55.937 56.400 -0.098 0.000 1.698 11 E CB -0.052 29.650 29.700 0.004 0.000 1.496 11 E HN 0.556 nan 8.360 nan 0.000 0.474 12 L N 3.290 124.105 121.223 -0.681 0.000 2.706 12 L HA -0.203 4.137 4.340 0.000 0.000 0.282 12 L C 0.689 177.219 176.870 -0.566 0.000 1.219 12 L CA 0.791 54.996 54.840 -1.058 0.000 0.935 12 L CB -0.280 41.448 42.059 -0.552 0.000 1.204 12 L HN 0.397 nan 8.230 nan 0.000 0.491 13 N N 0.626 119.033 118.700 -0.489 0.000 3.364 13 N HA 0.211 4.951 4.740 0.000 0.000 0.294 13 N C -0.713 174.807 175.510 0.017 0.000 1.562 13 N CA -0.572 52.400 53.050 -0.130 0.000 0.862 13 N CB 0.414 38.868 38.487 -0.054 0.000 1.691 13 N HN 0.308 nan 8.380 nan 0.000 0.572 14 D N -1.941 118.486 120.400 0.045 0.000 2.358 14 D HA 0.274 4.914 4.640 0.000 0.000 0.224 14 D C 0.706 177.063 176.300 0.095 0.000 1.123 14 D CA -0.319 53.726 54.000 0.075 0.000 0.833 14 D CB -0.568 40.257 40.800 0.042 0.000 0.946 14 D HN 0.666 nan 8.370 nan 0.000 0.505 15 G N -0.371 108.503 108.800 0.123 0.000 2.563 15 G HA2 0.192 4.152 3.960 0.000 0.000 0.283 15 G HA3 0.192 4.152 3.960 0.000 0.000 0.283 15 G C -0.087 174.893 174.900 0.134 0.000 1.309 15 G CA -0.589 44.575 45.100 0.106 0.000 1.022 15 G HN -0.019 nan 8.290 nan 0.000 0.501 16 D N -0.257 120.215 120.400 0.120 0.000 2.382 16 D HA 0.306 4.946 4.640 0.000 0.000 0.240 16 D C 0.525 176.954 176.300 0.215 0.000 1.146 16 D CA 0.663 54.767 54.000 0.174 0.000 0.897 16 D CB 0.956 41.907 40.800 0.252 0.000 1.197 16 D HN 0.215 nan 8.370 nan 0.000 0.432 17 R N -0.023 120.536 120.500 0.098 0.000 2.854 17 R HA 0.698 5.038 4.340 0.000 0.000 0.271 17 R C -1.075 175.052 176.300 -0.287 0.000 0.994 17 R CA -1.010 55.018 56.100 -0.120 0.000 0.945 17 R CB 2.011 32.117 30.300 -0.323 0.000 1.194 17 R HN 0.103 nan 8.270 nan 0.000 0.476 18 V N 1.280 120.885 119.914 -0.514 0.000 2.531 18 V HA 0.595 4.715 4.120 0.000 0.000 0.301 18 V C -0.541 175.163 176.094 -0.651 0.000 1.034 18 V CA -0.873 60.975 62.300 -0.754 0.000 0.865 18 V CB 1.774 32.937 31.823 -1.099 0.000 0.995 18 V HN 0.932 nan 8.190 nan 0.000 0.424 19 A N 6.173 128.604 122.820 -0.649 0.000 2.301 19 A HA 0.853 5.173 4.320 0.000 0.000 0.312 19 A C -0.647 176.642 177.584 -0.492 0.000 1.182 19 A CA -0.427 51.214 52.037 -0.661 0.000 0.826 19 A CB 0.486 18.959 19.000 -0.880 0.000 1.134 19 A HN 0.616 nan 8.150 nan 0.000 0.501 20 I N 2.601 122.931 120.570 -0.399 0.000 2.411 20 I HA 0.351 4.521 4.170 0.000 0.000 0.284 20 I C 0.128 176.123 176.117 -0.203 0.000 1.012 20 I CA 0.019 61.097 61.300 -0.370 0.000 1.119 20 I CB 0.778 38.508 38.000 -0.451 0.000 1.261 20 I HN 0.807 nan 8.210 nan 0.000 0.448 21 E N 4.710 124.816 120.200 -0.156 0.000 2.396 21 E HA 0.471 4.821 4.350 0.000 0.000 0.251 21 E C -0.419 176.144 176.600 -0.063 0.000 0.949 21 E CA -1.039 55.323 56.400 -0.064 0.000 0.834 21 E CB 1.327 31.016 29.700 -0.018 0.000 1.309 21 E HN 0.230 nan 8.360 nan 0.000 0.405 22 K N 0.225 120.607 120.400 -0.029 0.000 3.148 22 K HA -0.270 4.050 4.320 0.000 0.000 0.267 22 K C -0.344 176.248 176.600 -0.014 0.000 0.996 22 K CA 0.868 57.143 56.287 -0.020 0.000 0.737 22 K CB -2.414 30.072 32.500 -0.023 0.000 1.308 22 K HN 0.976 nan 8.250 nan 0.000 0.470 23 D N -1.887 118.509 120.400 -0.007 0.000 2.708 23 D HA -0.105 4.535 4.640 0.000 0.000 0.236 23 D C 1.021 177.337 176.300 0.026 0.000 1.146 23 D CA 1.582 55.590 54.000 0.012 0.000 0.662 23 D CB -2.037 38.773 40.800 0.016 0.000 1.059 23 D HN 1.391 nan 8.370 nan 0.000 0.428 24 G N -1.097 107.701 108.800 -0.003 0.000 2.176 24 G HA2 -0.271 3.689 3.960 0.000 0.000 0.253 24 G HA3 -0.271 3.689 3.960 0.000 0.000 0.253 24 G C 0.989 175.869 174.900 -0.034 0.000 0.979 24 G CA 0.894 45.998 45.100 0.008 0.000 0.641 24 G HN 0.944 nan 8.290 nan 0.000 0.530 25 N N 0.506 119.182 118.700 -0.040 0.000 2.373 25 N HA 0.370 5.110 4.740 0.000 0.000 0.181 25 N C 0.843 176.316 175.510 -0.061 0.000 1.082 25 N CA 0.978 54.010 53.050 -0.031 0.000 0.885 25 N CB 0.566 39.046 38.487 -0.011 0.000 0.977 25 N HN 0.867 nan 8.380 nan 0.000 0.462 26 A N 0.945 123.703 122.820 -0.104 0.000 2.319 26 A HA 0.673 4.993 4.320 0.000 0.000 0.310 26 A C -0.513 176.946 177.584 -0.208 0.000 1.152 26 A CA -0.492 51.475 52.037 -0.115 0.000 0.783 26 A CB 0.792 19.744 19.000 -0.079 0.000 1.184 26 A HN 0.063 nan 8.150 nan 0.000 0.474 27 I N 3.385 123.828 120.570 -0.211 0.000 2.382 27 I HA 0.391 4.561 4.170 0.000 0.000 0.286 27 I C -1.027 174.921 176.117 -0.281 0.000 1.002 27 I CA -0.262 60.839 61.300 -0.331 0.000 1.135 27 I CB 1.555 39.367 38.000 -0.314 0.000 1.288 27 I HN 0.500 nan 8.210 nan 0.000 0.448 28 I N 6.308 126.655 120.570 -0.372 0.000 2.439 28 I HA 0.311 4.481 4.170 0.000 0.000 0.283 28 I C -0.634 175.250 176.117 -0.388 0.000 1.023 28 I CA -0.394 60.753 61.300 -0.254 0.000 1.100 28 I CB 1.059 38.965 38.000 -0.156 0.000 1.238 28 I HN 0.295 nan 8.210 nan 0.000 0.445 29 F N 6.350 126.179 119.950 -0.201 0.000 2.506 29 F HA 0.293 4.820 4.527 0.000 0.000 0.371 29 F C 0.393 176.107 175.800 -0.144 0.000 1.078 29 F CA 0.030 57.903 58.000 -0.212 0.000 1.195 29 F CB 0.419 39.315 39.000 -0.173 0.000 1.099 29 F HN 0.221 nan 8.300 nan 0.000 0.548 30 L N 3.660 124.871 121.223 -0.019 0.000 2.343 30 L HA 0.341 4.681 4.340 0.000 0.000 0.275 30 L C 0.311 177.204 176.870 0.039 0.000 1.056 30 L CA -1.052 53.782 54.840 -0.011 0.000 0.804 30 L CB 0.761 42.770 42.059 -0.082 0.000 1.203 30 L HN 0.440 nan 8.230 nan 0.000 0.440 31 E N 1.383 121.606 120.200 0.038 0.000 2.366 31 E HA 0.058 4.409 4.350 0.000 0.000 0.266 31 E C 0.977 177.601 176.600 0.040 0.000 1.051 31 E CA 0.222 56.646 56.400 0.039 0.000 0.884 31 E CB 0.962 30.682 29.700 0.032 0.000 1.006 31 E HN 0.582 nan 8.360 nan 0.000 0.417 32 K N 2.745 123.170 120.400 0.042 0.000 2.127 32 K HA -0.220 4.100 4.320 0.000 0.000 0.212 32 K C 0.815 177.441 176.600 0.044 0.000 1.050 32 K CA 2.445 58.758 56.287 0.044 0.000 0.929 32 K CB -0.364 32.158 32.500 0.037 0.000 0.715 32 K HN 0.472 nan 8.250 nan 0.000 0.457 33 D N -0.378 120.045 120.400 0.038 0.000 2.563 33 D HA 0.090 4.730 4.640 0.000 0.000 0.237 33 D C -0.520 175.804 176.300 0.040 0.000 1.282 33 D CA -0.113 53.911 54.000 0.039 0.000 0.816 33 D CB 0.218 41.037 40.800 0.032 0.000 1.066 33 D HN 0.872 nan 8.370 nan 0.000 0.501 34 E N 0.476 120.702 120.200 0.042 0.000 2.259 34 E HA 0.453 4.803 4.350 0.000 0.000 0.281 34 E C 0.207 176.845 176.600 0.063 0.000 1.037 34 E CA -0.540 55.888 56.400 0.046 0.000 0.854 34 E CB 0.669 30.395 29.700 0.044 0.000 1.051 34 E HN 0.053 nan 8.360 nan 0.000 0.409 35 E N 3.773 124.007 120.200 0.057 0.000 2.384 35 E HA 0.014 4.364 4.350 0.000 0.000 0.266 35 E C -1.397 175.265 176.600 0.103 0.000 1.012 35 E CA -0.311 56.130 56.400 0.068 0.000 0.901 35 E CB 0.291 30.012 29.700 0.035 0.000 0.967 35 E HN 0.563 nan 8.360 nan 0.000 0.435 36 Y N 2.006 122.297 120.300 -0.014 0.000 2.383 36 Y HA 0.421 4.971 4.550 0.000 0.000 0.344 36 Y C 0.599 176.486 175.900 -0.022 0.000 0.986 36 Y CA -0.744 57.338 58.100 -0.030 0.000 1.175 36 Y CB 1.428 39.859 38.460 -0.050 0.000 1.152 36 Y HN 0.331 nan 8.280 nan 0.000 0.511 37 S N 3.881 119.288 115.700 -0.489 0.000 2.601 37 S HA 0.304 4.774 4.470 0.000 0.000 0.244 37 S C 0.592 174.837 174.600 -0.591 0.000 1.001 37 S CA -0.017 57.932 58.200 -0.418 0.000 0.984 37 S CB -0.035 63.045 63.200 -0.200 0.000 0.842 37 S HN 0.949 nan 8.310 nan 0.000 0.474 38 G N 2.187 110.235 108.800 -1.254 0.000 2.568 38 G HA2 0.321 4.281 3.960 0.000 0.000 0.293 38 G HA3 0.321 4.281 3.960 0.000 0.000 0.293 38 G C 0.408 175.052 174.900 -0.426 0.000 1.347 38 G CA -0.725 43.890 45.100 -0.808 0.000 1.039 38 G HN 0.440 nan 8.290 nan 0.000 0.523 39 N N -1.492 117.141 118.700 -0.113 0.000 2.280 39 N HA 0.226 4.966 4.740 0.000 0.000 0.192 39 N C 0.991 176.559 175.510 0.096 0.000 1.109 39 N CA 0.347 53.398 53.050 0.001 0.000 0.855 39 N CB 0.591 39.071 38.487 -0.011 0.000 0.974 39 N HN 0.586 nan 8.380 nan 0.000 0.482 40 G N -0.388 108.548 108.800 0.227 0.000 2.525 40 G HA2 0.313 4.273 3.960 0.000 0.000 0.287 40 G HA3 0.313 4.273 3.960 0.000 0.000 0.287 40 G C -0.945 173.998 174.900 0.072 0.000 1.350 40 G CA -0.708 44.465 45.100 0.122 0.000 1.039 40 G HN 0.083 nan 8.290 nan 0.000 0.513 41 K N -0.520 119.856 120.400 -0.040 0.000 2.172 41 K HA 0.441 4.761 4.320 0.000 0.000 0.276 41 K C -0.043 176.436 176.600 -0.201 0.000 1.013 41 K CA -0.426 55.823 56.287 -0.064 0.000 0.913 41 K CB 1.056 33.533 32.500 -0.037 0.000 1.055 41 K HN 0.362 nan 8.250 nan 0.000 0.461 42 L N 3.663 124.770 121.223 -0.194 0.000 2.276 42 L HA 0.484 4.824 4.340 0.000 0.000 0.286 42 L C -0.214 176.448 176.870 -0.347 0.000 1.061 42 L CA -0.581 54.018 54.840 -0.402 0.000 0.807 42 L CB 0.685 42.470 42.059 -0.456 0.000 1.177 42 L HN 0.384 nan 8.230 nan 0.000 0.429 43 L N 3.781 124.759 121.223 -0.407 0.000 2.317 43 L HA 0.476 4.816 4.340 0.000 0.000 0.281 43 L C -1.127 175.602 176.870 -0.235 0.000 1.024 43 L CA -0.774 53.951 54.840 -0.190 0.000 0.810 43 L CB 1.281 43.276 42.059 -0.107 0.000 1.240 43 L HN 0.395 nan 8.230 nan 0.000 0.427 44 Y N 0.813 121.144 120.300 0.052 0.000 2.377 44 Y HA 0.275 4.825 4.550 0.000 0.000 0.339 44 Y C 0.331 176.239 175.900 0.013 0.000 1.011 44 Y CA -0.514 57.624 58.100 0.063 0.000 1.093 44 Y CB 1.663 40.126 38.460 0.006 0.000 1.201 44 Y HN 0.514 nan 8.280 nan 0.000 0.455 45 Q N 3.205 123.043 119.800 0.063 0.000 2.311 45 Q HA 0.437 4.777 4.340 0.000 0.000 0.272 45 Q C -0.867 175.079 176.000 -0.091 0.000 1.012 45 Q CA -0.339 55.300 55.803 -0.274 0.000 0.891 45 Q CB 0.675 29.159 28.738 -0.424 0.000 1.201 45 Q HN 0.664 nan 8.270 nan 0.000 0.391 46 V N 1.406 121.256 119.914 -0.106 0.000 3.001 46 V HA 0.562 4.682 4.120 0.000 0.000 0.314 46 V C -0.230 175.853 176.094 -0.019 0.000 1.099 46 V CA -1.171 61.113 62.300 -0.027 0.000 0.989 46 V CB 1.527 33.362 31.823 0.020 0.000 1.040 46 V HN 0.744 nan 8.190 nan 0.000 0.434 47 I N 2.585 123.160 120.570 0.009 0.000 2.598 47 I HA 0.146 4.316 4.170 0.000 0.000 0.284 47 I C -0.193 175.956 176.117 0.055 0.000 1.140 47 I CA 0.047 61.370 61.300 0.038 0.000 1.420 47 I CB 0.229 38.249 38.000 0.034 0.000 1.387 47 I HN 0.782 nan 8.210 nan 0.000 0.553 48 Y N 6.577 126.864 120.300 -0.021 0.000 2.496 48 Y HA 0.043 4.593 4.550 0.000 0.000 0.334 48 Y C 0.214 176.115 175.900 0.003 0.000 1.080 48 Y CA 0.123 58.186 58.100 -0.063 0.000 1.355 48 Y CB 0.458 38.827 38.460 -0.152 0.000 1.193 48 Y HN 0.548 nan 8.280 nan 0.000 0.523 49 D N 4.578 124.597 120.400 -0.635 0.000 2.992 49 D HA 0.138 4.779 4.640 0.000 0.000 0.372 49 D C -1.694 174.270 176.300 -0.560 0.000 1.374 49 D CA -0.004 53.748 54.000 -0.414 0.000 0.769 49 D CB -0.361 40.316 40.800 -0.206 0.000 1.215 49 D HN 0.660 nan 8.370 nan 0.000 0.473 50 D N -0.148 119.643 120.400 -1.014 0.000 8.719 50 D HA -0.192 4.448 4.640 0.000 0.000 0.263 50 D C 0.296 176.244 176.300 -0.586 0.000 2.428 50 D CA -0.022 53.643 54.000 -0.559 0.000 2.301 50 D CB -0.409 40.288 40.800 -0.171 0.000 0.911 50 D HN 0.213 nan 8.370 nan 0.000 0.614 51 L N 3.904 124.866 121.223 -0.436 0.000 2.275 51 L HA 0.198 4.538 4.340 0.000 0.000 0.215 51 L C 2.459 179.118 176.870 -0.351 0.000 1.119 51 L CA 2.504 57.094 54.840 -0.415 0.000 0.790 51 L CB -0.504 41.161 42.059 -0.658 0.000 0.919 51 L HN 0.620 nan 8.230 nan 0.000 0.443 52 A N -1.085 121.575 122.820 -0.266 0.000 2.125 52 A HA -0.160 4.160 4.320 0.000 0.000 0.219 52 A C 2.150 179.621 177.584 -0.188 0.000 1.156 52 A CA 1.109 53.078 52.037 -0.114 0.000 0.671 52 A CB -0.464 18.565 19.000 0.047 0.000 0.794 52 A HN 0.337 nan 8.150 nan 0.000 0.459 53 K N -0.975 119.212 120.400 -0.355 0.000 2.209 53 K HA -0.074 4.246 4.320 0.000 0.000 0.204 53 K C -0.071 176.147 176.600 -0.636 0.000 1.048 53 K CA 0.847 56.798 56.287 -0.560 0.000 0.940 53 K CB -0.306 31.675 32.500 -0.864 0.000 0.729 53 K HN 0.606 nan 8.250 nan 0.000 0.451 57 L N 2.003 123.245 121.223 0.031 0.000 6.267 57 L HA -0.333 4.007 4.340 0.000 0.000 0.053 57 L C 1.415 178.321 176.870 0.060 0.000 2.435 57 L CA 1.747 56.613 54.840 0.042 0.000 1.548 57 L CB -1.449 40.630 42.059 0.034 0.000 2.870 57 L HN 0.726 nan 8.230 nan 0.000 1.048 58 D N -0.936 119.500 120.400 0.061 0.000 2.368 58 D HA 0.406 5.046 4.640 0.000 0.000 0.218 58 D C 0.419 176.757 176.300 0.065 0.000 1.112 58 D CA 0.950 54.997 54.000 0.080 0.000 0.834 58 D CB 0.226 41.072 40.800 0.076 0.000 0.953 58 D HN 0.444 nan 8.370 nan 0.000 0.505 59 T N 0.732 115.313 114.554 0.045 0.000 2.794 59 T HA 0.496 4.846 4.350 0.000 0.000 0.280 59 T C -0.252 174.464 174.700 0.027 0.000 0.987 59 T CA -0.547 61.572 62.100 0.032 0.000 0.993 59 T CB 1.856 70.738 68.868 0.024 0.000 0.939 59 T HN 0.202 nan 8.240 nan 0.000 0.449 60 L N 4.087 125.320 121.223 0.017 0.000 2.453 60 L HA 0.274 4.615 4.340 0.000 0.000 0.272 60 L C 1.372 178.252 176.870 0.017 0.000 1.182 60 L CA 0.438 55.286 54.840 0.014 0.000 0.858 60 L CB 0.492 42.543 42.059 -0.013 0.000 1.120 60 L HN 0.726 nan 8.230 nan 0.000 0.474 61 K N 1.737 122.161 120.400 0.039 0.000 2.374 61 K HA 0.260 4.580 4.320 0.000 0.000 0.202 61 K C -0.132 176.488 176.600 0.034 0.000 1.040 61 K CA -0.224 56.085 56.287 0.038 0.000 1.085 61 K CB 0.662 33.190 32.500 0.047 0.000 0.873 61 K HN 0.233 nan 8.250 nan 0.000 0.539 62 K N 1.475 121.885 120.400 0.016 0.000 2.443 62 K HA 0.273 4.593 4.320 0.000 0.000 0.251 62 K C -1.351 175.215 176.600 -0.057 0.000 0.972 62 K CA -0.689 55.583 56.287 -0.025 0.000 0.833 62 K CB 1.837 34.288 32.500 -0.081 0.000 1.317 62 K HN -0.006 nan 8.250 nan 0.000 0.441 63 D N 1.162 121.540 120.400 -0.037 0.000 2.389 63 D HA 0.259 4.899 4.640 0.000 0.000 0.247 63 D C -0.344 175.938 176.300 -0.029 0.000 1.128 63 D CA 0.006 53.995 54.000 -0.018 0.000 0.884 63 D CB 1.077 41.947 40.800 0.117 0.000 1.194 63 D HN -0.009 nan 8.370 nan 0.000 0.441 64 V N 2.799 122.687 119.914 -0.043 0.000 2.760 64 V HA 0.384 4.504 4.120 0.000 0.000 0.309 64 V C -0.385 175.761 176.094 0.087 0.000 1.077 64 V CA -0.912 61.378 62.300 -0.016 0.000 0.910 64 V CB 2.415 34.199 31.823 -0.064 0.000 1.008 64 V HN 0.363 nan 8.190 nan 0.000 0.424 65 L N 5.174 126.490 121.223 0.155 0.000 2.341 65 L HA 0.676 5.016 4.340 0.000 0.000 0.278 65 L C -1.262 175.720 176.870 0.186 0.000 1.005 65 L CA -0.465 54.483 54.840 0.179 0.000 0.818 65 L CB 1.377 43.472 42.059 0.060 0.000 1.259 65 L HN 0.464 nan 8.230 nan 0.000 0.418 66 I N 4.595 125.214 120.570 0.082 0.000 2.339 66 I HA 0.328 4.498 4.170 0.000 0.000 0.290 66 I C -0.301 175.647 176.117 -0.282 0.000 0.994 66 I CA -0.177 61.081 61.300 -0.069 0.000 1.191 66 I CB 1.455 39.355 38.000 -0.167 0.000 1.343 66 I HN 0.707 nan 8.210 nan 0.000 0.458 67 Q N 6.397 126.083 119.800 -0.190 0.000 2.368 67 Q HA 0.352 4.692 4.340 0.000 0.000 0.263 67 Q C -1.462 174.347 176.000 -0.319 0.000 1.009 67 Q CA -0.623 55.085 55.803 -0.158 0.000 0.818 67 Q CB 1.126 29.958 28.738 0.156 0.000 1.239 67 Q HN 0.422 nan 8.270 nan 0.000 0.464 68 Y N 4.049 124.342 120.300 -0.012 0.000 2.379 68 Y HA 0.103 4.653 4.550 0.000 0.000 0.337 68 Y C -1.311 174.531 175.900 -0.098 0.000 1.238 68 Y CA -1.804 56.250 58.100 -0.078 0.000 1.405 68 Y CB 0.028 38.478 38.460 -0.016 0.000 1.310 68 Y HN 0.648 nan 8.280 nan 0.000 0.569 69 P HA -0.163 nan 4.420 nan 0.000 0.223 69 P C 0.689 177.969 177.300 -0.033 0.000 1.144 69 P CA 1.632 64.713 63.100 -0.032 0.000 0.783 69 P CB 0.059 31.737 31.700 -0.036 0.000 0.771 70 D N -0.933 119.474 120.400 0.010 0.000 2.392 70 D HA -0.105 4.535 4.640 0.000 0.000 0.228 70 D C 0.354 176.458 176.300 -0.327 0.000 1.003 70 D CA 0.346 54.319 54.000 -0.046 0.000 0.917 70 D CB -0.746 40.124 40.800 0.117 0.000 0.890 70 D HN -0.091 nan 8.370 nan 0.000 0.532 71 K N -1.424 118.812 120.400 -0.273 0.000 3.281 71 K HA -0.235 4.086 4.320 0.000 0.000 0.295 71 K C 0.371 176.661 176.600 -0.515 0.000 1.233 71 K CA 1.606 57.657 56.287 -0.393 0.000 0.866 71 K CB -3.106 29.148 32.500 -0.409 0.000 1.265 71 K HN 0.834 nan 8.250 nan 0.000 0.482 72 H N -3.020 116.057 119.070 0.012 0.000 3.580 72 H HA 0.170 4.726 4.556 0.000 0.000 0.245 72 H C 0.403 175.769 175.328 0.062 0.000 1.015 72 H CA 0.337 56.398 56.048 0.021 0.000 1.113 72 H CB 1.253 31.029 29.762 0.023 0.000 1.469 72 H HN 0.257 nan 8.280 nan 0.000 0.554 73 T N 2.881 117.579 114.554 0.241 0.000 2.855 73 T HA 0.573 4.923 4.350 0.000 0.000 0.281 73 T C -0.859 174.059 174.700 0.363 0.000 1.007 73 T CA -0.777 61.496 62.100 0.289 0.000 1.009 73 T CB 1.932 70.964 68.868 0.273 0.000 0.983 73 T HN 0.196 nan 8.240 nan 0.000 0.455 74 L N -0.623 120.794 121.223 0.324 0.000 2.540 74 L HA 0.926 5.266 4.340 0.000 0.000 0.256 74 L C -0.869 176.161 176.870 0.267 0.000 1.001 74 L CA -0.712 54.259 54.840 0.218 0.000 0.843 74 L CB 1.637 43.804 42.059 0.181 0.000 1.436 74 L HN 0.491 nan 8.230 nan 0.000 0.410 75 T N 1.237 115.904 114.554 0.189 0.000 2.841 75 T HA 0.488 4.838 4.350 0.000 0.000 0.285 75 T C -1.697 173.100 174.700 0.162 0.000 0.991 75 T CA -0.111 62.106 62.100 0.195 0.000 0.966 75 T CB 0.890 69.898 68.868 0.234 0.000 0.962 75 T HN 0.617 nan 8.240 nan 0.000 0.438 76 Y N 4.233 124.555 120.300 0.037 0.000 2.331 76 Y HA 0.657 5.207 4.550 0.000 0.000 0.338 76 Y C -1.442 174.464 175.900 0.011 0.000 0.976 76 Y CA -1.608 56.491 58.100 -0.003 0.000 1.137 76 Y CB 0.579 39.015 38.460 -0.040 0.000 1.172 76 Y HN 0.538 nan 8.280 nan 0.000 0.478 77 L N 8.124 128.937 121.223 -0.683 0.000 2.345 77 L HA 0.404 4.744 4.340 0.000 0.000 0.274 77 L C -0.463 175.995 176.870 -0.687 0.000 0.999 77 L CA -0.990 53.525 54.840 -0.541 0.000 0.849 77 L CB 1.253 43.191 42.059 -0.203 0.000 1.220 77 L HN 0.605 nan 8.230 nan 0.000 0.422 78 K N 2.179 122.173 120.400 -0.676 0.000 2.258 78 K HA 0.596 4.916 4.320 0.000 0.000 0.264 78 K C 0.217 176.721 176.600 -0.160 0.000 1.007 78 K CA -0.523 55.554 56.287 -0.350 0.000 0.941 78 K CB 1.031 33.435 32.500 -0.160 0.000 0.966 78 K HN 0.460 nan 8.250 nan 0.000 0.480 79 A N 1.339 124.112 122.820 -0.078 0.000 2.565 79 A HA 0.342 4.662 4.320 0.000 0.000 0.237 79 A C 1.319 178.886 177.584 -0.029 0.000 1.053 79 A CA 0.675 52.690 52.037 -0.037 0.000 0.755 79 A CB -1.050 17.945 19.000 -0.009 0.000 0.980 79 A HN 1.289 nan 8.150 nan 0.000 0.506 80 G N 1.650 110.439 108.800 -0.018 0.000 2.213 80 G HA2 -0.194 3.766 3.960 0.000 0.000 0.236 80 G HA3 -0.194 3.766 3.960 0.000 0.000 0.236 80 G C 0.436 175.329 174.900 -0.013 0.000 0.991 80 G CA 0.309 45.403 45.100 -0.009 0.000 0.629 80 G HN 1.260 nan 8.290 nan 0.000 0.517 81 T N 2.478 117.014 114.554 -0.030 0.000 2.853 81 T HA 0.400 4.750 4.350 0.000 0.000 0.298 81 T C 0.509 175.210 174.700 0.002 0.000 0.978 81 T CA 0.330 62.415 62.100 -0.025 0.000 1.152 81 T CB 1.016 69.851 68.868 -0.055 0.000 0.914 81 T HN 0.343 nan 8.240 nan 0.000 0.539 82 K N 3.522 123.930 120.400 0.013 0.000 2.297 82 K HA 0.422 4.742 4.320 0.000 0.000 0.286 82 K C -0.266 176.363 176.600 0.047 0.000 1.053 82 K CA -0.260 56.046 56.287 0.031 0.000 0.940 82 K CB 0.621 33.139 32.500 0.029 0.000 1.019 82 K HN 0.452 nan 8.250 nan 0.000 0.475 83 L N 3.526 124.793 121.223 0.073 0.000 2.286 83 L HA 0.579 4.919 4.340 0.000 0.000 0.265 83 L C -0.150 176.797 176.870 0.129 0.000 1.012 83 L CA -1.209 53.698 54.840 0.111 0.000 0.818 83 L CB 1.421 43.572 42.059 0.153 0.000 1.337 83 L HN 0.453 nan 8.230 nan 0.000 0.438 84 I N 0.387 121.046 120.570 0.147 0.000 2.404 84 I HA 0.285 4.455 4.170 0.000 0.000 0.293 84 I C -0.483 175.737 176.117 0.170 0.000 0.992 84 I CA -0.209 61.169 61.300 0.129 0.000 1.149 84 I CB 2.005 40.054 38.000 0.082 0.000 1.315 84 I HN 0.495 nan 8.210 nan 0.000 0.446 85 S N 5.262 121.043 115.700 0.136 0.000 2.437 85 S HA 0.516 4.986 4.470 0.000 0.000 0.305 85 S C -0.343 174.278 174.600 0.036 0.000 1.109 85 S CA -0.613 57.618 58.200 0.052 0.000 1.099 85 S CB 1.746 65.004 63.200 0.096 0.000 1.004 85 S HN 0.320 nan 8.310 nan 0.000 0.475 86 V N 5.455 125.390 119.914 0.035 0.000 2.325 86 V HA 0.369 4.489 4.120 0.000 0.000 0.280 86 V C -2.377 173.815 176.094 0.164 0.000 1.016 86 V CA -2.065 60.301 62.300 0.111 0.000 0.818 86 V CB 0.905 32.809 31.823 0.136 0.000 1.019 86 V HN 0.615 nan 8.190 nan 0.000 0.434 87 P HA 0.446 nan 4.420 nan 0.000 0.275 87 P C -0.638 176.767 177.300 0.175 0.000 1.228 87 P CA -0.281 62.886 63.100 0.112 0.000 0.786 87 P CB 1.362 33.102 31.700 0.066 0.000 0.927 88 A N 2.511 125.451 122.820 0.200 0.000 2.483 88 A HA 0.431 4.751 4.320 0.000 0.000 0.308 88 A C -0.400 177.282 177.584 0.162 0.000 1.291 88 A CA -0.472 51.702 52.037 0.228 0.000 0.774 88 A CB 0.350 19.571 19.000 0.368 0.000 1.134 88 A HN 0.504 nan 8.150 nan 0.000 0.471 89 E N 1.072 121.338 120.200 0.111 0.000 2.210 89 E HA 0.698 5.049 4.350 0.000 0.000 0.266 89 E C 0.048 176.690 176.600 0.071 0.000 0.883 89 E CA -0.693 55.753 56.400 0.075 0.000 0.761 89 E CB 2.449 32.181 29.700 0.053 0.000 1.156 89 E HN 0.865 nan 8.360 nan 0.000 0.412 90 G N 0.748 109.586 108.800 0.065 0.000 2.451 90 G HA2 -0.018 3.942 3.960 0.000 0.000 0.292 90 G HA3 -0.018 3.942 3.960 0.000 0.000 0.292 90 G C -0.698 174.256 174.900 0.091 0.000 1.427 90 G CA -0.758 44.390 45.100 0.081 0.000 0.792 90 G HN 0.530 nan 8.290 nan 0.000 0.498 91 Y N 0.449 120.752 120.300 0.004 0.000 2.114 91 Y HA 0.064 4.614 4.550 0.000 0.000 0.282 91 Y C 0.993 176.884 175.900 -0.015 0.000 1.165 91 Y CA 2.211 60.310 58.100 -0.002 0.000 1.148 91 Y CB 0.085 38.547 38.460 0.004 0.000 0.972 91 Y HN 0.368 nan 8.280 nan 0.000 0.504 92 K N -0.126 120.234 120.400 -0.067 0.000 2.427 92 K HA 0.586 4.906 4.320 0.000 0.000 0.252 92 K C -1.750 174.761 176.600 -0.147 0.000 0.931 92 K CA -0.878 55.280 56.287 -0.214 0.000 0.793 92 K CB 3.069 35.444 32.500 -0.208 0.000 1.211 92 K HN -0.229 nan 8.250 nan 0.000 0.426 93 V N 3.028 122.804 119.914 -0.230 0.000 2.588 93 V HA 0.353 4.473 4.120 0.000 0.000 0.304 93 V C -1.451 174.452 176.094 -0.318 0.000 1.042 93 V CA -0.873 61.370 62.300 -0.095 0.000 0.877 93 V CB 1.156 33.071 31.823 0.153 0.000 0.996 93 V HN 0.648 nan 8.190 nan 0.000 0.425 94 Y N 6.079 126.379 120.300 0.000 0.000 2.712 94 Y HA 0.469 5.019 4.550 0.000 0.000 0.328 94 Y C -2.254 173.613 175.900 -0.055 0.000 0.995 94 Y CA -2.347 55.725 58.100 -0.046 0.000 1.283 94 Y CB 1.487 39.949 38.460 0.003 0.000 1.092 94 Y HN 0.454 nan 8.280 nan 0.000 0.519 95 P HA 0.351 nan 4.420 nan 0.000 0.285 95 P C 0.193 177.533 177.300 0.068 0.000 1.269 95 P CA -0.358 62.762 63.100 0.033 0.000 0.844 95 P CB 2.177 33.662 31.700 -0.358 0.000 1.094 99 F N -0.228 119.849 119.950 0.210 0.000 2.608 99 F HA 0.557 5.084 4.527 0.000 0.000 0.309 99 F C 1.049 176.789 175.800 -0.100 0.000 1.103 99 F CA -0.237 57.820 58.000 0.096 0.000 0.954 99 F CB 2.486 41.417 39.000 -0.115 0.000 1.267 99 F HN 0.505 nan 8.300 nan 0.000 0.444 100 G N 1.892 110.571 108.800 -0.201 0.000 2.272 100 G HA2 -0.240 3.720 3.960 0.000 0.000 0.280 100 G HA3 -0.240 3.720 3.960 0.000 0.000 0.280 100 G C -0.697 174.002 174.900 -0.335 0.000 1.067 100 G CA 0.138 44.743 45.100 -0.826 0.000 0.902 100 G HN 0.934 nan 8.290 nan 0.000 0.500 101 F N -1.434 118.362 119.950 -0.255 0.000 2.532 101 F HA 0.850 5.377 4.527 0.000 0.000 0.321 101 F C 0.092 175.769 175.800 -0.205 0.000 1.089 101 F CA -2.090 55.782 58.000 -0.212 0.000 0.926 101 F CB 1.305 40.192 39.000 -0.188 0.000 1.168 101 F HN 0.184 nan 8.300 nan 0.000 0.459 102 R N 2.504 122.948 120.500 -0.094 0.000 2.490 102 R HA 0.730 5.071 4.340 0.000 0.000 0.278 102 R C -1.086 175.082 176.300 -0.219 0.000 1.069 102 R CA -0.503 55.500 56.100 -0.162 0.000 1.080 102 R CB 1.342 31.588 30.300 -0.089 0.000 1.030 102 R HN 0.893 nan 8.270 nan 0.000 0.491 103 V N 1.470 121.213 119.914 -0.284 0.000 3.114 103 V HA 0.559 4.679 4.120 0.000 0.000 0.308 103 V C -1.045 174.956 176.094 -0.155 0.000 1.168 103 V CA -1.157 60.912 62.300 -0.384 0.000 1.015 103 V CB 1.933 33.398 31.823 -0.596 0.000 1.050 103 V HN 0.660 nan 8.190 nan 0.000 0.433 104 L N 1.502 122.699 121.223 -0.044 0.000 2.334 104 L HA 0.581 4.921 4.340 0.000 0.000 0.270 104 L C 0.343 177.239 176.870 0.043 0.000 1.018 104 L CA -0.928 53.918 54.840 0.010 0.000 0.811 104 L CB 1.691 43.774 42.059 0.039 0.000 1.271 104 L HN 0.866 nan 8.230 nan 0.000 0.443 105 K N 0.842 121.257 120.400 0.025 0.000 2.504 105 K HA 0.118 4.439 4.320 0.000 0.000 0.278 105 K C 0.882 177.511 176.600 0.048 0.000 1.025 105 K CA 1.268 57.573 56.287 0.030 0.000 1.093 105 K CB 0.076 32.587 32.500 0.018 0.000 0.873 105 K HN 0.812 nan 8.250 nan 0.000 0.483 106 G N 2.970 111.802 108.800 0.054 0.000 2.232 106 G HA2 -0.313 3.647 3.960 0.000 0.000 0.226 106 G HA3 -0.313 3.647 3.960 0.000 0.000 0.226 106 G C -0.272 174.664 174.900 0.059 0.000 0.996 106 G CA 0.112 45.238 45.100 0.042 0.000 0.626 106 G HN 0.722 nan 8.290 nan 0.000 0.509 107 Y N 2.892 123.167 120.300 -0.040 0.000 2.717 107 Y HA 0.350 4.900 4.550 0.000 0.000 0.330 107 Y C 1.136 176.997 175.900 -0.064 0.000 1.217 107 Y CA 0.340 58.413 58.100 -0.044 0.000 1.506 107 Y CB 0.408 38.856 38.460 -0.021 0.000 1.268 107 Y HN 0.361 nan 8.280 nan 0.000 0.561 108 R N 6.689 127.007 120.500 -0.304 0.000 2.316 108 R HA 0.160 4.500 4.340 0.000 0.000 0.314 108 R C -0.070 176.170 176.300 -0.099 0.000 1.069 108 R CA -0.020 55.965 56.100 -0.193 0.000 0.959 108 R CB 0.183 30.317 30.300 -0.277 0.000 0.987 108 R HN 1.017 nan 8.270 nan 0.000 0.446 109 L N 3.271 124.451 121.223 -0.072 0.000 2.408 109 L HA 0.359 4.699 4.340 0.000 0.000 0.215 109 L C 0.499 177.316 176.870 -0.088 0.000 1.081 109 L CA 0.201 54.898 54.840 -0.239 0.000 0.840 109 L CB 0.412 41.968 42.059 -0.837 0.000 1.002 109 L HN 0.670 nan 8.230 nan 0.000 0.468 110 A N -0.953 121.897 122.820 0.049 0.000 2.604 110 A HA 0.663 4.983 4.320 0.000 0.000 0.295 110 A C -0.848 176.870 177.584 0.225 0.000 1.067 110 A CA -0.362 51.783 52.037 0.179 0.000 0.683 110 A CB 1.223 20.390 19.000 0.277 0.000 1.281 110 A HN -0.113 nan 8.150 nan 0.000 0.407 111 T N 1.929 116.634 114.554 0.252 0.000 2.824 111 T HA 0.620 4.970 4.350 0.000 0.000 0.280 111 T C -0.497 174.319 174.700 0.193 0.000 0.995 111 T CA -0.147 62.097 62.100 0.239 0.000 1.009 111 T CB 0.461 69.479 68.868 0.250 0.000 0.955 111 T HN 0.452 nan 8.240 nan 0.000 0.452 112 L N 2.810 124.057 121.223 0.039 0.000 2.322 112 L HA 0.599 4.940 4.340 0.000 0.000 0.281 112 L C 0.225 177.131 176.870 0.061 0.000 1.014 112 L CA -0.767 54.116 54.840 0.072 0.000 0.815 112 L CB 1.666 43.742 42.059 0.028 0.000 1.247 112 L HN 0.567 nan 8.230 nan 0.000 0.421 113 E N 2.181 122.477 120.200 0.161 0.000 2.187 113 E HA 0.395 4.746 4.350 0.000 0.000 0.268 113 E C -0.689 176.030 176.600 0.197 0.000 0.896 113 E CA -0.477 56.027 56.400 0.175 0.000 0.766 113 E CB 1.881 31.765 29.700 0.306 0.000 1.142 113 E HN 0.682 nan 8.360 nan 0.000 0.408 114 S N 3.384 119.155 115.700 0.117 0.000 2.655 114 S HA 0.182 4.652 4.470 0.000 0.000 0.265 114 S C 1.115 175.704 174.600 -0.018 0.000 1.240 114 S CA -0.486 57.757 58.200 0.072 0.000 0.986 114 S CB 1.494 64.691 63.200 -0.006 0.000 0.985 114 S HN 0.693 nan 8.310 nan 0.000 0.562 115 K N 0.161 120.348 120.400 -0.356 0.000 2.152 115 K HA -0.071 4.249 4.320 0.000 0.000 0.206 115 K C 1.238 177.664 176.600 -0.289 0.000 1.048 115 K CA 1.179 57.010 56.287 -0.760 0.000 0.933 115 K CB -0.154 31.899 32.500 -0.746 0.000 0.721 115 K HN 0.457 nan 8.250 nan 0.000 0.447 116 K N -0.945 119.364 120.400 -0.152 0.000 2.397 116 K HA 0.146 4.467 4.320 0.000 0.000 0.202 116 K C 0.518 177.102 176.600 -0.026 0.000 1.022 116 K CA 0.521 56.763 56.287 -0.075 0.000 1.141 116 K CB 0.654 33.114 32.500 -0.066 0.000 0.857 116 K HN 0.592 nan 8.250 nan 0.000 0.514 117 G N 1.410 110.211 108.800 0.002 0.000 2.141 117 G HA2 -0.203 3.757 3.960 0.000 0.000 0.242 117 G HA3 -0.203 3.757 3.960 0.000 0.000 0.242 117 G C -0.424 174.485 174.900 0.016 0.000 0.982 117 G CA 0.035 45.153 45.100 0.031 0.000 0.662 117 G HN 0.492 nan 8.290 nan 0.000 0.527 118 D N 0.422 120.821 120.400 -0.000 0.000 2.389 118 D HA 0.446 5.087 4.640 0.000 0.000 0.247 118 D C 0.866 177.144 176.300 -0.037 0.000 1.128 118 D CA 0.280 54.270 54.000 -0.018 0.000 0.884 118 D CB 1.209 41.995 40.800 -0.024 0.000 1.194 118 D HN 0.291 nan 8.370 nan 0.000 0.441 119 L N 2.713 123.886 121.223 -0.083 0.000 2.307 119 L HA 0.500 4.841 4.340 0.000 0.000 0.284 119 L C 0.693 177.325 176.870 -0.398 0.000 1.023 119 L CA -0.616 54.098 54.840 -0.210 0.000 0.810 119 L CB 1.398 43.344 42.059 -0.188 0.000 1.231 119 L HN 0.102 nan 8.230 nan 0.000 0.423 120 R N 1.674 121.862 120.500 -0.521 0.000 2.912 120 R HA 0.677 5.018 4.340 0.000 0.000 0.262 120 R C -1.693 174.110 176.300 -0.828 0.000 1.057 120 R CA -0.918 54.862 56.100 -0.534 0.000 0.981 120 R CB 2.295 32.484 30.300 -0.184 0.000 1.201 120 R HN 0.296 nan 8.270 nan 0.000 0.484 121 Y N -0.790 119.529 120.300 0.032 0.000 2.536 121 Y HA 0.470 5.020 4.550 0.000 0.000 0.347 121 Y C -0.410 175.506 175.900 0.026 0.000 1.000 121 Y CA -1.039 57.075 58.100 0.024 0.000 1.051 121 Y CB 1.906 40.364 38.460 -0.003 0.000 1.259 121 Y HN 0.098 nan 8.280 nan 0.000 0.468 122 V N 3.602 123.627 119.914 0.185 0.000 2.357 122 V HA 0.412 4.532 4.120 0.000 0.000 0.284 122 V C -0.707 175.421 176.094 0.056 0.000 1.018 122 V CA -0.877 61.487 62.300 0.106 0.000 0.841 122 V CB 0.883 32.773 31.823 0.113 0.000 0.991 122 V HN 0.724 nan 8.190 nan 0.000 0.437 123 N N 2.065 120.791 118.700 0.043 0.000 2.384 123 N HA 0.339 5.080 4.740 0.000 0.000 0.301 123 N C -0.183 175.331 175.510 0.007 0.000 1.133 123 N CA -0.446 52.616 53.050 0.020 0.000 0.853 123 N CB 1.939 40.443 38.487 0.028 0.000 1.241 123 N HN 0.544 nan 8.380 nan 0.000 0.502 124 S N 1.635 117.345 115.700 0.017 0.000 2.525 124 S HA 0.087 4.558 4.470 0.000 0.000 0.285 124 S C -1.253 173.355 174.600 0.013 0.000 1.283 124 S CA -0.949 57.250 58.200 -0.001 0.000 1.072 124 S CB 0.347 63.551 63.200 0.008 0.000 0.867 124 S HN 0.375 nan 8.310 nan 0.000 0.492 125 P HA 0.053 nan 4.420 nan 0.000 0.236 125 P C 0.166 177.475 177.300 0.014 0.000 1.177 125 P CA 0.516 63.627 63.100 0.018 0.000 0.773 125 P CB -0.159 31.555 31.700 0.023 0.000 0.878 126 V N -5.252 114.665 119.914 0.005 0.000 3.206 126 V HA 0.624 4.744 4.120 0.000 0.000 0.305 126 V C -0.578 175.508 176.094 -0.014 0.000 1.257 126 V CA -1.121 61.180 62.300 0.001 0.000 1.057 126 V CB 1.550 33.375 31.823 0.003 0.000 1.075 126 V HN -0.244 nan 8.190 nan 0.000 0.443 127 S N 0.450 116.141 115.700 -0.015 0.000 2.525 127 S HA 0.938 5.408 4.470 0.000 0.000 0.278 127 S C 0.375 174.951 174.600 -0.040 0.000 1.234 127 S CA 0.483 58.665 58.200 -0.030 0.000 1.058 127 S CB 0.839 64.029 63.200 -0.016 0.000 0.983 127 S HN 1.853 nan 8.310 nan 0.000 0.495 128 G N 1.707 110.465 108.800 -0.070 0.000 2.404 128 G HA2 0.313 4.274 3.960 0.000 0.000 0.253 128 G HA3 0.313 4.274 3.960 0.000 0.000 0.253 128 G C -1.454 173.374 174.900 -0.121 0.000 1.253 128 G CA -0.691 44.368 45.100 -0.068 0.000 0.917 128 G HN 0.610 nan 8.290 nan 0.000 0.480 129 T N 0.568 115.054 114.554 -0.113 0.000 2.807 129 T HA 0.566 4.916 4.350 0.000 0.000 0.279 129 T C -0.173 174.402 174.700 -0.209 0.000 0.993 129 T CA -0.321 61.673 62.100 -0.176 0.000 0.970 129 T CB 1.872 70.688 68.868 -0.087 0.000 0.950 129 T HN 0.656 nan 8.240 nan 0.000 0.441 130 V N 5.375 125.016 119.914 -0.454 0.000 2.427 130 V HA 0.178 4.298 4.120 0.000 0.000 0.268 130 V C 1.549 177.536 176.094 -0.178 0.000 1.046 130 V CA -0.148 61.910 62.300 -0.402 0.000 0.970 130 V CB 0.003 31.267 31.823 -0.933 0.000 1.001 130 V HN 0.906 nan 8.190 nan 0.000 0.476 131 I N 1.544 122.187 120.570 0.122 0.000 2.867 131 I HA 0.374 4.544 4.170 0.000 0.000 0.265 131 I C 0.424 176.821 176.117 0.466 0.000 1.162 131 I CA 1.119 62.613 61.300 0.323 0.000 1.471 131 I CB 0.303 38.506 38.000 0.338 0.000 1.123 131 I HN 0.460 nan 8.210 nan 0.000 0.440 135 E N 0.517 120.581 120.200 -0.227 0.000 2.415 135 E HA 0.211 4.561 4.350 0.000 0.000 0.262 135 E C -0.085 176.361 176.600 -0.258 0.000 1.038 135 E CA -0.029 56.036 56.400 -0.557 0.000 0.921 135 E CB 1.110 30.516 29.700 -0.490 0.000 0.950 135 E HN 0.307 nan 8.360 nan 0.000 0.438 136 I N 4.660 125.069 120.570 -0.269 0.000 2.396 136 I HA 0.013 4.183 4.170 0.000 0.000 0.289 136 I C -1.577 174.463 176.117 -0.128 0.000 1.056 136 I CA -1.742 59.477 61.300 -0.135 0.000 1.365 136 I CB 0.862 38.794 38.000 -0.113 0.000 1.407 136 I HN 0.339 nan 8.210 nan 0.000 0.509 137 P HA -0.200 nan 4.420 nan 0.000 0.216 137 P C 1.456 178.707 177.300 -0.082 0.000 1.153 137 P CA 1.317 64.367 63.100 -0.085 0.000 0.858 137 P CB 0.125 31.780 31.700 -0.074 0.000 0.789 138 S N -1.867 113.791 115.700 -0.071 0.000 2.453 138 S HA -0.071 4.399 4.470 0.000 0.000 0.231 138 S C 0.800 175.358 174.600 -0.069 0.000 1.005 138 S CA 0.485 58.648 58.200 -0.062 0.000 0.949 138 S CB -0.505 62.666 63.200 -0.047 0.000 0.774 138 S HN 0.196 nan 8.310 nan 0.000 0.510 139 E N 0.117 120.263 120.200 -0.090 0.000 2.649 139 E HA 0.301 4.651 4.350 0.000 0.000 0.310 139 E C 0.168 176.673 176.600 -0.158 0.000 1.036 139 E CA -0.353 55.987 56.400 -0.101 0.000 0.772 139 E CB 0.624 30.280 29.700 -0.074 0.000 1.513 139 E HN 0.165 nan 8.360 nan 0.000 0.384 140 R N 1.421 121.816 120.500 -0.175 0.000 2.200 140 R HA -0.119 4.221 4.340 0.000 0.000 0.234 140 R C 1.885 177.984 176.300 -0.335 0.000 1.127 140 R CA 1.303 57.249 56.100 -0.256 0.000 0.989 140 R CB 0.004 30.189 30.300 -0.191 0.000 0.869 140 R HN 0.410 nan 8.270 nan 0.000 0.459 141 A N 1.240 123.923 122.820 -0.228 0.000 1.972 141 A HA -0.094 4.226 4.320 0.000 0.000 0.219 141 A C 0.609 178.088 177.584 -0.174 0.000 1.169 141 A CA 0.949 52.876 52.037 -0.183 0.000 0.635 141 A CB -0.154 18.761 19.000 -0.142 0.000 0.810 141 A HN 0.203 nan 8.150 nan 0.000 0.446 142 N N -1.659 116.908 118.700 -0.221 0.000 2.489 142 N HA 0.587 5.327 4.740 0.000 0.000 0.284 142 N C -1.180 174.121 175.510 -0.349 0.000 1.158 142 N CA -0.037 52.936 53.050 -0.128 0.000 0.965 142 N CB 0.647 39.098 38.487 -0.060 0.000 1.195 142 N HN 0.279 nan 8.380 nan 0.000 0.506 143 Y N -1.113 119.145 120.300 -0.071 0.000 2.605 143 Y HA 0.631 5.181 4.550 0.000 0.000 0.343 143 Y C -0.259 175.545 175.900 -0.161 0.000 1.036 143 Y CA -0.951 57.063 58.100 -0.143 0.000 1.065 143 Y CB 1.806 40.137 38.460 -0.214 0.000 1.288 143 Y HN 0.136 nan 8.280 nan 0.000 0.481 144 V N 2.326 122.170 119.914 -0.117 0.000 2.808 144 V HA 0.591 4.711 4.120 0.000 0.000 0.308 144 V C -1.860 173.981 176.094 -0.422 0.000 1.099 144 V CA -0.936 61.241 62.300 -0.205 0.000 0.920 144 V CB 1.454 33.140 31.823 -0.228 0.000 1.014 144 V HN 0.573 nan 8.190 nan 0.000 0.425 145 F N 5.847 125.713 119.950 -0.140 0.000 2.443 145 F HA 0.718 5.245 4.527 0.000 0.000 0.335 145 F C -0.304 175.345 175.800 -0.251 0.000 1.104 145 F CA -0.371 57.586 58.000 -0.072 0.000 1.013 145 F CB 1.480 40.486 39.000 0.011 0.000 1.136 145 F HN 0.431 nan 8.300 nan 0.000 0.470 149 E N 3.595 123.807 120.200 0.022 0.000 2.373 149 E HA 0.323 4.673 4.350 0.000 0.000 0.267 149 E C -0.454 176.149 176.600 0.005 0.000 1.032 149 E CA -0.122 56.283 56.400 0.009 0.000 0.889 149 E CB 0.829 30.539 29.700 0.016 0.000 0.984 149 E HN 0.683 nan 8.360 nan 0.000 0.425 150 E N 0.000 120.198 120.200 -0.003 0.000 2.725 150 E HA 0.000 4.350 4.350 0.000 0.000 0.291 150 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 150 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 150 E HN 0.000 nan 8.360 nan 0.000 0.440