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 3dgf_1_C DATA FIRST_RESID 2 DATA SEQUENCE SKKVLLVDDS AVLRKIVSFN LKKEGYEVIE AENGQIALEK LSEFTPDLIV DATA SEQUENCE LDIMMPVMDG FTVLKKLQEK EEWKRIPVIV LTAKGGEEDE SLALSLGARK DATA SEQUENCE VMRKPFSPSQ FIEEVKHLLN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.668 174.600 0.113 0.000 1.055 2 S CA 0.000 58.243 58.200 0.072 0.000 1.107 2 S CB 0.000 63.232 63.200 0.053 0.000 0.593 3 K N 3.237 123.738 120.400 0.168 0.000 2.414 3 K HA 0.242 4.586 4.320 0.041 0.000 0.272 3 K C -0.005 176.694 176.600 0.166 0.000 0.993 3 K CA 0.134 56.516 56.287 0.157 0.000 0.964 3 K CB 0.353 32.951 32.500 0.164 0.000 0.925 3 K HN 0.574 nan 8.250 nan 0.000 0.487 4 K N 1.063 121.531 120.400 0.113 0.000 2.270 4 K HA 0.428 4.772 4.320 0.041 0.000 0.255 4 K C -0.809 175.847 176.600 0.092 0.000 0.936 4 K CA -0.832 55.541 56.287 0.143 0.000 0.809 4 K CB 1.979 34.618 32.500 0.232 0.000 1.131 4 K HN 0.148 nan 8.250 nan 0.000 0.427 5 V N 3.549 123.519 119.914 0.092 0.000 2.495 5 V HA 0.264 4.409 4.120 0.041 0.000 0.298 5 V C -0.833 175.326 176.094 0.110 0.000 1.031 5 V CA -1.000 61.326 62.300 0.044 0.000 0.871 5 V CB 1.589 33.405 31.823 -0.013 0.000 0.988 5 V HN 0.558 nan 8.190 nan 0.000 0.432 6 L N 6.108 127.390 121.223 0.099 0.000 2.260 6 L HA 0.485 4.849 4.340 0.041 0.000 0.289 6 L C -0.542 176.359 176.870 0.052 0.000 1.057 6 L CA 0.325 55.238 54.840 0.121 0.000 0.811 6 L CB 0.666 42.792 42.059 0.110 0.000 1.184 6 L HN 0.633 nan 8.230 nan 0.000 0.429 7 L N 6.529 127.778 121.223 0.043 0.000 2.265 7 L HA 0.504 4.868 4.340 0.041 0.000 0.289 7 L C -1.066 175.797 176.870 -0.012 0.000 1.033 7 L CA -0.651 54.198 54.840 0.015 0.000 0.814 7 L CB 1.379 43.445 42.059 0.012 0.000 1.203 7 L HN 0.405 nan 8.230 nan 0.000 0.423 8 V N 3.969 123.865 119.914 -0.029 0.000 2.313 8 V HA 0.474 4.619 4.120 0.041 0.000 0.278 8 V C -0.687 175.369 176.094 -0.063 0.000 1.017 8 V CA -0.494 61.780 62.300 -0.044 0.000 0.823 8 V CB 1.259 33.052 31.823 -0.052 0.000 1.010 8 V HN 0.623 nan 8.190 nan 0.000 0.443 9 D N 2.679 123.039 120.400 -0.066 0.000 2.931 9 D HA 0.233 4.897 4.640 0.041 0.000 0.215 9 D C 0.091 176.347 176.300 -0.072 0.000 1.297 9 D CA -0.341 53.609 54.000 -0.083 0.000 0.892 9 D CB 2.665 43.401 40.800 -0.107 0.000 1.642 9 D HN 0.471 nan 8.370 nan 0.000 0.560 10 D N 0.890 121.247 120.400 -0.071 0.000 2.333 10 D HA -0.015 4.649 4.640 0.041 0.000 0.208 10 D C 0.203 176.466 176.300 -0.062 0.000 0.984 10 D CA 0.413 54.377 54.000 -0.059 0.000 0.873 10 D CB 0.436 41.203 40.800 -0.055 0.000 0.935 10 D HN 0.140 nan 8.370 nan 0.000 0.521 11 S N -0.399 115.255 115.700 -0.076 0.000 2.405 11 S HA 0.460 4.954 4.470 0.041 0.000 0.291 11 S C 1.238 175.789 174.600 -0.082 0.000 1.137 11 S CA -0.019 58.133 58.200 -0.079 0.000 1.061 11 S CB 0.917 64.060 63.200 -0.096 0.000 1.001 11 S HN 0.224 nan 8.310 nan 0.000 0.507 12 A N 5.201 127.982 122.820 -0.065 0.000 2.015 12 A HA 0.029 4.374 4.320 0.041 0.000 0.219 12 A C 1.973 179.517 177.584 -0.067 0.000 1.163 12 A CA 1.398 53.400 52.037 -0.059 0.000 0.646 12 A CB -0.578 18.395 19.000 -0.045 0.000 0.806 12 A HN 0.746 nan 8.150 nan 0.000 0.448 13 V N -0.540 119.330 119.914 -0.073 0.000 2.323 13 V HA -0.176 3.968 4.120 0.041 0.000 0.244 13 V C 2.434 178.461 176.094 -0.111 0.000 1.041 13 V CA 1.833 64.087 62.300 -0.076 0.000 1.025 13 V CB -0.620 31.164 31.823 -0.066 0.000 0.656 13 V HN 0.585 nan 8.190 nan 0.000 0.451 14 L N 0.211 121.343 121.223 -0.151 0.000 2.109 14 L HA -0.066 4.299 4.340 0.041 0.000 0.207 14 L C 2.517 179.236 176.870 -0.251 0.000 1.086 14 L CA 1.874 56.564 54.840 -0.250 0.000 0.760 14 L CB -0.759 41.122 42.059 -0.296 0.000 0.910 14 L HN 0.174 nan 8.230 nan 0.000 0.437 15 R N -0.297 120.099 120.500 -0.173 0.000 2.083 15 R HA -0.205 4.159 4.340 0.041 0.000 0.237 15 R C 2.307 178.553 176.300 -0.090 0.000 1.137 15 R CA 1.968 57.988 56.100 -0.133 0.000 0.951 15 R CB -0.138 30.108 30.300 -0.090 0.000 0.851 15 R HN 0.349 nan 8.270 nan 0.000 0.434 16 K N -0.014 120.348 120.400 -0.064 0.000 2.097 16 K HA -0.134 4.211 4.320 0.041 0.000 0.206 16 K C 2.098 178.715 176.600 0.028 0.000 1.049 16 K CA 1.570 57.849 56.287 -0.014 0.000 0.933 16 K CB -0.134 32.352 32.500 -0.023 0.000 0.717 16 K HN 0.260 nan 8.250 nan 0.000 0.442 17 I N 0.434 120.989 120.570 -0.025 0.000 2.179 17 I HA -0.272 3.922 4.170 0.041 0.000 0.242 17 I C 2.218 178.370 176.117 0.058 0.000 1.088 17 I CA 1.053 62.373 61.300 0.035 0.000 1.357 17 I CB -0.221 37.746 38.000 -0.055 0.000 1.051 17 I HN -0.074 nan 8.210 nan 0.000 0.409 18 V N -0.252 119.578 119.914 -0.140 0.000 2.307 18 V HA -0.290 3.854 4.120 0.041 0.000 0.245 18 V C 2.583 178.696 176.094 0.032 0.000 1.045 18 V CA 2.145 64.337 62.300 -0.180 0.000 1.024 18 V CB -0.569 30.997 31.823 -0.428 0.000 0.651 18 V HN 0.447 nan 8.190 nan 0.000 0.449 19 S N -0.320 115.404 115.700 0.040 0.000 2.359 19 S HA -0.266 4.228 4.470 0.041 0.000 0.223 19 S C 1.959 176.645 174.600 0.143 0.000 1.039 19 S CA 2.270 60.525 58.200 0.092 0.000 1.042 19 S CB -0.508 62.735 63.200 0.072 0.000 0.915 19 S HN 0.577 nan 8.310 nan 0.000 0.439 20 F N 3.153 123.133 119.950 0.049 0.000 2.065 20 F HA -0.132 4.427 4.527 0.052 0.000 0.298 20 F C 2.168 178.030 175.800 0.105 0.000 1.112 20 F CA 2.168 60.205 58.000 0.062 0.000 1.212 20 F CB -0.960 38.067 39.000 0.044 0.000 0.975 20 F HN 0.268 nan 8.300 nan 0.000 0.476 21 N N 0.806 119.402 118.700 -0.173 0.000 2.166 21 N HA -0.158 4.607 4.740 0.041 0.000 0.186 21 N C 2.071 177.570 175.510 -0.019 0.000 1.019 21 N CA 1.603 54.537 53.050 -0.194 0.000 0.856 21 N CB -0.382 38.209 38.487 0.173 0.000 0.993 21 N HN 0.383 nan 8.380 nan 0.000 0.426 22 L N 1.311 122.622 121.223 0.148 0.000 2.005 22 L HA -0.145 4.220 4.340 0.041 0.000 0.207 22 L C 2.321 179.279 176.870 0.146 0.000 1.072 22 L CA 1.271 56.277 54.840 0.278 0.000 0.744 22 L CB -0.317 41.919 42.059 0.296 0.000 0.895 22 L HN 0.061 nan 8.230 nan 0.000 0.433 23 K N 0.170 120.590 120.400 0.033 0.000 2.097 23 K HA -0.240 4.105 4.320 0.041 0.000 0.206 23 K C 2.139 178.663 176.600 -0.126 0.000 1.049 23 K CA 1.360 57.636 56.287 -0.019 0.000 0.933 23 K CB -0.113 32.398 32.500 0.018 0.000 0.717 23 K HN 0.147 nan 8.250 nan 0.000 0.442 24 K N 1.143 121.381 120.400 -0.270 0.000 2.103 24 K HA -0.157 4.187 4.320 0.041 0.000 0.207 24 K C 1.317 177.786 176.600 -0.217 0.000 1.048 24 K CA 1.311 57.418 56.287 -0.300 0.000 0.930 24 K CB 0.219 32.383 32.500 -0.559 0.000 0.716 24 K HN -0.001 nan 8.250 nan 0.000 0.444 25 E N -0.595 119.468 120.200 -0.229 0.000 2.502 25 E HA 0.018 4.392 4.350 0.041 0.000 0.194 25 E C 0.792 177.056 176.600 -0.559 0.000 1.062 25 E CA 0.791 56.990 56.400 -0.334 0.000 0.867 25 E CB 0.605 30.132 29.700 -0.288 0.000 0.888 25 E HN 0.589 nan 8.360 nan 0.000 0.510 26 G N 0.885 109.447 108.800 -0.396 0.000 2.132 26 G HA2 -0.280 3.704 3.960 0.041 0.000 0.234 26 G HA3 -0.280 3.704 3.960 0.041 0.000 0.234 26 G C -0.153 174.559 174.900 -0.313 0.000 0.989 26 G CA -0.039 44.865 45.100 -0.326 0.000 0.676 26 G HN 0.268 nan 8.290 nan 0.000 0.522 27 Y N 0.565 120.860 120.300 -0.007 0.000 2.335 27 Y HA 0.549 5.095 4.550 -0.007 0.000 0.323 27 Y C 1.003 176.914 175.900 0.019 0.000 1.224 27 Y CA -0.871 57.235 58.100 0.009 0.000 1.241 27 Y CB 0.843 39.313 38.460 0.016 0.000 1.235 27 Y HN 0.155 nan 8.280 nan 0.000 0.492 28 E N 1.506 121.829 120.200 0.204 0.000 2.313 28 E HA 0.352 4.726 4.350 0.041 0.000 0.276 28 E C -1.215 175.461 176.600 0.126 0.000 1.031 28 E CA -0.518 55.956 56.400 0.124 0.000 0.857 28 E CB 1.449 31.209 29.700 0.099 0.000 1.040 28 E HN 0.259 nan 8.360 nan 0.000 0.408 29 V N 4.783 124.751 119.914 0.089 0.000 2.409 29 V HA 0.288 4.432 4.120 0.041 0.000 0.291 29 V C -0.471 175.643 176.094 0.033 0.000 1.020 29 V CA -0.731 61.616 62.300 0.078 0.000 0.848 29 V CB 1.028 32.900 31.823 0.081 0.000 0.990 29 V HN 0.501 nan 8.190 nan 0.000 0.430 30 I N 4.395 124.986 120.570 0.035 0.000 2.339 30 I HA 0.414 4.608 4.170 0.041 0.000 0.290 30 I C 0.317 176.436 176.117 0.003 0.000 0.994 30 I CA -0.046 61.236 61.300 -0.030 0.000 1.191 30 I CB 1.437 39.365 38.000 -0.119 0.000 1.343 30 I HN 0.599 nan 8.210 nan 0.000 0.458 31 E N 4.374 124.562 120.200 -0.020 0.000 2.214 31 E HA 0.833 5.208 4.350 0.041 0.000 0.274 31 E C -0.796 175.791 176.600 -0.021 0.000 0.977 31 E CA -0.999 55.393 56.400 -0.014 0.000 0.827 31 E CB 1.940 31.630 29.700 -0.017 0.000 1.130 31 E HN 0.648 nan 8.360 nan 0.000 0.394 32 A N 2.224 125.032 122.820 -0.020 0.000 2.408 32 A HA 0.316 4.660 4.320 0.041 0.000 0.295 32 A C -0.262 177.304 177.584 -0.031 0.000 1.040 32 A CA -0.635 51.388 52.037 -0.023 0.000 0.707 32 A CB 1.052 20.041 19.000 -0.017 0.000 1.235 32 A HN 0.618 nan 8.150 nan 0.000 0.418 33 E N 0.920 121.102 120.200 -0.030 0.000 2.358 33 E HA 0.017 4.392 4.350 0.041 0.000 0.195 33 E C 0.408 176.985 176.600 -0.037 0.000 1.010 33 E CA 1.528 57.907 56.400 -0.035 0.000 0.856 33 E CB 0.042 29.724 29.700 -0.030 0.000 0.795 33 E HN 0.829 nan 8.360 nan 0.000 0.504 34 N N -3.442 115.238 118.700 -0.033 0.000 3.020 34 N HA 0.233 4.998 4.740 0.041 0.000 0.248 34 N C 0.763 176.254 175.510 -0.033 0.000 1.480 34 N CA -0.320 52.710 53.050 -0.034 0.000 0.874 34 N CB 0.446 38.918 38.487 -0.026 0.000 1.433 34 N HN -0.130 nan 8.380 nan 0.000 0.530 35 G N -0.724 108.057 108.800 -0.032 0.000 2.432 35 G HA2 -0.291 3.693 3.960 0.041 0.000 0.219 35 G HA3 -0.291 3.693 3.960 0.041 0.000 0.219 35 G C 0.932 175.821 174.900 -0.018 0.000 1.135 35 G CA 1.019 46.101 45.100 -0.030 0.000 0.767 35 G HN 0.712 nan 8.290 nan 0.000 0.550 36 Q N -0.178 119.618 119.800 -0.007 0.000 2.046 36 Q HA -0.043 4.322 4.340 0.041 0.000 0.200 36 Q C 2.576 178.577 176.000 0.002 0.000 0.975 36 Q CA 1.086 56.892 55.803 0.004 0.000 0.836 36 Q CB -0.198 28.544 28.738 0.007 0.000 0.896 36 Q HN 0.555 nan 8.270 nan 0.000 0.428 37 I N 0.716 121.283 120.570 -0.005 0.000 2.226 37 I HA -0.285 3.910 4.170 0.041 0.000 0.245 37 I C 2.463 178.575 176.117 -0.008 0.000 1.100 37 I CA 0.985 62.282 61.300 -0.005 0.000 1.374 37 I CB -0.454 37.539 38.000 -0.012 0.000 1.057 37 I HN 0.268 nan 8.210 nan 0.000 0.413 38 A N 1.011 123.817 122.820 -0.023 0.000 1.877 38 A HA -0.169 4.176 4.320 0.041 0.000 0.216 38 A C 2.293 179.836 177.584 -0.069 0.000 1.186 38 A CA 1.489 53.502 52.037 -0.040 0.000 0.620 38 A CB -0.904 18.056 19.000 -0.067 0.000 0.822 38 A HN 0.388 nan 8.150 nan 0.000 0.443 39 L N -0.828 120.353 121.223 -0.070 0.000 2.141 39 L HA -0.186 4.179 4.340 0.041 0.000 0.209 39 L C 2.557 179.437 176.870 0.017 0.000 1.094 39 L CA 1.369 56.162 54.840 -0.077 0.000 0.763 39 L CB -0.495 41.566 42.059 0.003 0.000 0.908 39 L HN 0.491 nan 8.230 nan 0.000 0.437 40 E N 0.121 120.341 120.200 0.034 0.000 2.072 40 E HA -0.210 4.164 4.350 0.041 0.000 0.191 40 E C 2.165 178.814 176.600 0.081 0.000 0.985 40 E CA 1.034 57.471 56.400 0.062 0.000 0.801 40 E CB 0.067 29.791 29.700 0.041 0.000 0.750 40 E HN 0.403 nan 8.360 nan 0.000 0.452 41 K N 0.510 120.954 120.400 0.073 0.000 2.097 41 K HA -0.083 4.262 4.320 0.041 0.000 0.205 41 K C 2.140 178.912 176.600 0.286 0.000 1.050 41 K CA 0.705 57.074 56.287 0.137 0.000 0.938 41 K CB -0.087 32.476 32.500 0.104 0.000 0.718 41 K HN 0.139 nan 8.250 nan 0.000 0.442 42 L N 0.978 122.276 121.223 0.126 0.000 2.265 42 L HA -0.143 4.221 4.340 0.041 0.000 0.215 42 L C 1.996 179.015 176.870 0.249 0.000 1.117 42 L CA 0.780 55.609 54.840 -0.018 0.000 0.782 42 L CB -0.213 41.492 42.059 -0.591 0.000 0.914 42 L HN 0.085 nan 8.230 nan 0.000 0.441 43 S N -0.826 115.036 115.700 0.270 0.000 2.481 43 S HA -0.071 4.424 4.470 0.041 0.000 0.231 43 S C 1.584 176.318 174.600 0.224 0.000 0.996 43 S CA 0.760 59.129 58.200 0.282 0.000 0.942 43 S CB 0.006 63.328 63.200 0.203 0.000 0.768 43 S HN 0.477 nan 8.310 nan 0.000 0.520 44 E N -0.284 120.062 120.200 0.242 0.000 2.447 44 E HA 0.205 4.579 4.350 0.041 0.000 0.204 44 E C -0.169 176.624 176.600 0.320 0.000 0.977 44 E CA 0.178 56.711 56.400 0.221 0.000 0.950 44 E CB 0.637 30.428 29.700 0.152 0.000 0.975 44 E HN 0.567 nan 8.360 nan 0.000 0.496 45 F N -0.954 119.036 119.950 0.067 0.000 2.741 45 F HA 0.514 5.056 4.527 0.025 0.000 0.313 45 F C -1.490 174.350 175.800 0.068 0.000 1.153 45 F CA -1.214 56.819 58.000 0.056 0.000 0.931 45 F CB 1.323 40.339 39.000 0.027 0.000 1.335 45 F HN -0.397 nan 8.300 nan 0.000 0.460 46 T N 4.206 118.520 114.554 -0.400 0.000 2.864 46 T HA 0.499 4.874 4.350 0.041 0.000 0.310 46 T C -2.711 171.623 174.700 -0.611 0.000 1.040 46 T CA -0.984 60.820 62.100 -0.493 0.000 0.977 46 T CB 1.203 70.003 68.868 -0.113 0.000 0.976 46 T HN 0.519 nan 8.240 nan 0.000 0.459 47 P HA 0.345 nan 4.420 nan 0.000 0.276 47 P C 0.039 177.225 177.300 -0.191 0.000 1.252 47 P CA -0.391 62.460 63.100 -0.415 0.000 0.802 47 P CB 1.281 32.771 31.700 -0.350 0.000 1.035 48 D N -0.620 119.726 120.400 -0.089 0.000 2.323 48 D HA 0.094 4.759 4.640 0.041 0.000 0.209 48 D C 0.477 176.716 176.300 -0.101 0.000 0.973 48 D CA 0.954 54.908 54.000 -0.077 0.000 0.874 48 D CB 0.345 41.116 40.800 -0.048 0.000 0.930 48 D HN 0.147 nan 8.370 nan 0.000 0.521 49 L N 0.015 121.173 121.223 -0.108 0.000 2.612 49 L HA 0.399 4.764 4.340 0.041 0.000 0.256 49 L C -2.110 174.711 176.870 -0.082 0.000 0.949 49 L CA -0.592 54.184 54.840 -0.107 0.000 0.867 49 L CB 2.356 44.325 42.059 -0.150 0.000 1.417 49 L HN -0.274 nan 8.230 nan 0.000 0.414 50 I N 3.831 124.362 120.570 -0.065 0.000 2.545 50 I HA 0.606 4.800 4.170 0.041 0.000 0.292 50 I C -1.053 175.064 176.117 -0.000 0.000 1.040 50 I CA -1.030 60.243 61.300 -0.045 0.000 1.068 50 I CB 2.207 40.157 38.000 -0.083 0.000 1.251 50 I HN 0.299 nan 8.210 nan 0.000 0.424 51 V N 6.676 126.607 119.914 0.029 0.000 2.378 51 V HA 0.383 4.528 4.120 0.041 0.000 0.288 51 V C -0.645 175.458 176.094 0.016 0.000 1.016 51 V CA -0.582 61.762 62.300 0.074 0.000 0.840 51 V CB 1.818 33.734 31.823 0.156 0.000 0.994 51 V HN 0.403 nan 8.190 nan 0.000 0.431 52 L N 4.501 125.726 121.223 0.003 0.000 2.319 52 L HA 0.654 5.018 4.340 0.041 0.000 0.281 52 L C -0.411 176.426 176.870 -0.055 0.000 1.005 52 L CA 0.004 54.821 54.840 -0.038 0.000 0.828 52 L CB 1.573 43.603 42.059 -0.048 0.000 1.227 52 L HN 0.591 nan 8.230 nan 0.000 0.415 53 D N 5.123 125.475 120.400 -0.081 0.000 2.317 53 D HA 0.202 4.866 4.640 0.041 0.000 0.252 53 D C 0.442 176.668 176.300 -0.123 0.000 1.174 53 D CA -0.029 53.913 54.000 -0.097 0.000 0.866 53 D CB 0.850 41.582 40.800 -0.114 0.000 1.127 53 D HN 0.635 nan 8.370 nan 0.000 0.467 54 I N 0.901 121.392 120.570 -0.132 0.000 3.531 54 I HA 0.274 4.468 4.170 0.041 0.000 0.341 54 I C 0.177 176.204 176.117 -0.150 0.000 1.550 54 I CA -0.694 60.483 61.300 -0.204 0.000 1.087 54 I CB 0.277 38.085 38.000 -0.320 0.000 1.408 54 I HN 0.079 nan 8.210 nan 0.000 0.484 55 M N 2.469 122.006 119.600 -0.105 0.000 2.239 55 M HA 0.295 4.800 4.480 0.041 0.000 0.348 55 M C 0.017 176.276 176.300 -0.069 0.000 1.239 55 M CA 0.445 55.702 55.300 -0.072 0.000 1.114 55 M CB 1.073 33.636 32.600 -0.062 0.000 1.641 55 M HN 0.434 nan 8.290 nan 0.000 0.453 56 M N 6.398 125.972 119.600 -0.043 0.000 2.239 56 M HA 0.147 4.651 4.480 0.041 0.000 0.348 56 M C -1.691 174.593 176.300 -0.025 0.000 1.239 56 M CA -1.325 53.959 55.300 -0.028 0.000 1.114 56 M CB -0.128 32.470 32.600 -0.003 0.000 1.641 56 M HN 0.400 nan 8.290 nan 0.000 0.453 57 P HA 0.070 nan 4.420 nan 0.000 0.271 57 P C 0.392 177.668 177.300 -0.041 0.000 1.216 57 P CA -0.262 62.828 63.100 -0.017 0.000 0.771 57 P CB 0.782 32.476 31.700 -0.009 0.000 0.864 58 V N 2.951 122.835 119.914 -0.049 0.000 2.913 58 V HA -0.230 3.914 4.120 0.041 0.000 0.260 58 V C 1.957 177.990 176.094 -0.102 0.000 1.098 58 V CA 1.156 63.380 62.300 -0.127 0.000 1.121 58 V CB -1.244 30.451 31.823 -0.214 0.000 0.714 58 V HN 0.676 nan 8.190 nan 0.000 0.487 59 M N 0.528 120.104 119.600 -0.039 0.000 7.319 59 M HA -0.318 4.187 4.480 0.041 0.000 0.312 59 M C 0.948 177.243 176.300 -0.008 0.000 0.480 59 M CA 2.386 57.674 55.300 -0.020 0.000 1.311 59 M CB -1.523 31.057 32.600 -0.032 0.000 0.421 59 M HN 0.610 nan 8.290 nan 0.000 0.740 60 D N 0.557 120.946 120.400 -0.019 0.000 2.388 60 D HA 0.295 4.960 4.640 0.041 0.000 0.221 60 D C 1.357 177.643 176.300 -0.023 0.000 1.133 60 D CA 0.730 54.732 54.000 0.003 0.000 0.831 60 D CB -0.676 40.129 40.800 0.008 0.000 0.962 60 D HN 0.722 nan 8.370 nan 0.000 0.502 61 G N 0.384 109.120 108.800 -0.106 0.000 2.469 61 G HA2 -0.270 3.714 3.960 0.041 0.000 0.220 61 G HA3 -0.270 3.714 3.960 0.041 0.000 0.220 61 G C 1.249 176.072 174.900 -0.129 0.000 1.136 61 G CA 0.350 45.338 45.100 -0.186 0.000 0.759 61 G HN 0.339 nan 8.290 nan 0.000 0.562 62 F N 0.607 120.560 119.950 0.005 0.000 2.335 62 F HA 0.020 4.571 4.527 0.040 0.000 0.296 62 F C 3.073 178.882 175.800 0.015 0.000 1.091 62 F CA 0.967 58.974 58.000 0.010 0.000 1.399 62 F CB -0.049 38.957 39.000 0.011 0.000 1.067 62 F HN 0.024 nan 8.300 nan 0.000 0.520 63 T N -0.095 114.577 114.554 0.196 0.000 2.759 63 T HA -0.167 4.207 4.350 0.041 0.000 0.269 63 T C 2.092 176.854 174.700 0.102 0.000 1.042 63 T CA 1.295 63.470 62.100 0.125 0.000 1.140 63 T CB -0.435 68.485 68.868 0.087 0.000 0.864 63 T HN 0.012 nan 8.240 nan 0.000 0.455 64 V N 1.039 120.994 119.914 0.069 0.000 2.307 64 V HA -0.064 4.080 4.120 0.041 0.000 0.245 64 V C 2.374 178.500 176.094 0.055 0.000 1.045 64 V CA 1.155 63.473 62.300 0.030 0.000 1.024 64 V CB -0.597 31.210 31.823 -0.027 0.000 0.651 64 V HN 0.308 nan 8.190 nan 0.000 0.449 65 L N -0.017 121.257 121.223 0.086 0.000 2.079 65 L HA -0.176 4.189 4.340 0.041 0.000 0.210 65 L C 2.384 179.326 176.870 0.121 0.000 1.081 65 L CA 1.955 56.860 54.840 0.109 0.000 0.752 65 L CB -0.590 41.574 42.059 0.176 0.000 0.896 65 L HN 0.246 nan 8.230 nan 0.000 0.433 66 K N -0.849 119.631 120.400 0.132 0.000 2.057 66 K HA -0.147 4.197 4.320 0.041 0.000 0.206 66 K C 2.095 178.768 176.600 0.121 0.000 1.050 66 K CA 1.370 57.722 56.287 0.107 0.000 0.935 66 K CB -0.119 32.435 32.500 0.090 0.000 0.715 66 K HN 0.258 nan 8.250 nan 0.000 0.439 67 K N 0.900 121.390 120.400 0.150 0.000 2.147 67 K HA -0.066 4.278 4.320 0.041 0.000 0.205 67 K C 2.044 178.855 176.600 0.350 0.000 1.049 67 K CA 0.930 57.352 56.287 0.225 0.000 0.936 67 K CB -0.080 32.574 32.500 0.257 0.000 0.722 67 K HN 0.082 nan 8.250 nan 0.000 0.446 68 L N 0.923 122.318 121.223 0.287 0.000 2.083 68 L HA -0.206 4.159 4.340 0.041 0.000 0.209 68 L C 2.448 179.468 176.870 0.250 0.000 1.083 68 L CA 1.010 56.050 54.840 0.333 0.000 0.752 68 L CB -0.377 41.756 42.059 0.124 0.000 0.899 68 L HN 0.209 nan 8.230 nan 0.000 0.433 69 Q N 0.131 120.023 119.800 0.154 0.000 2.230 69 Q HA -0.161 4.204 4.340 0.041 0.000 0.202 69 Q C 1.867 177.911 176.000 0.073 0.000 0.963 69 Q CA 1.155 57.017 55.803 0.098 0.000 0.866 69 Q CB -0.022 28.759 28.738 0.071 0.000 0.931 69 Q HN 0.632 nan 8.270 nan 0.000 0.452 70 E N 0.301 120.549 120.200 0.080 0.000 2.299 70 E HA 0.021 4.396 4.350 0.041 0.000 0.193 70 E C 0.296 176.879 176.600 -0.028 0.000 0.998 70 E CA 0.261 56.677 56.400 0.028 0.000 0.851 70 E CB 0.323 30.042 29.700 0.031 0.000 0.795 70 E HN 0.053 nan 8.360 nan 0.000 0.492 71 K N 1.130 121.505 120.400 -0.041 0.000 2.213 71 K HA 0.055 4.400 4.320 0.041 0.000 0.270 71 K C 0.424 176.935 176.600 -0.149 0.000 1.002 71 K CA -0.150 56.005 56.287 -0.219 0.000 0.868 71 K CB 1.583 33.710 32.500 -0.622 0.000 1.093 71 K HN -0.140 nan 8.250 nan 0.000 0.454 72 E N 2.835 122.942 120.200 -0.155 0.000 2.118 72 E HA -0.230 4.145 4.350 0.041 0.000 0.195 72 E C 0.552 177.098 176.600 -0.089 0.000 0.992 72 E CA 1.954 58.297 56.400 -0.096 0.000 0.804 72 E CB 0.260 29.906 29.700 -0.091 0.000 0.741 72 E HN 0.598 nan 8.360 nan 0.000 0.458 73 E N -1.312 118.775 120.200 -0.187 0.000 2.274 73 E HA -0.113 4.261 4.350 0.041 0.000 0.194 73 E C 1.128 177.788 176.600 0.101 0.000 0.996 73 E CA 0.991 57.323 56.400 -0.114 0.000 0.840 73 E CB -0.183 29.385 29.700 -0.221 0.000 0.772 73 E HN 0.425 nan 8.360 nan 0.000 0.491 74 W N 1.192 122.466 121.300 -0.042 0.000 2.842 74 W HA 0.205 4.890 4.660 0.041 0.000 0.267 74 W C 1.574 178.069 176.519 -0.040 0.000 1.219 74 W CA -0.079 57.235 57.345 -0.050 0.000 1.458 74 W CB -0.245 29.189 29.460 -0.043 0.000 1.006 74 W HN 0.092 nan 8.180 nan 0.000 0.603 75 K N 0.891 121.400 120.400 0.182 0.000 2.360 75 K HA -0.085 4.260 4.320 0.041 0.000 0.201 75 K C 1.388 178.027 176.600 0.065 0.000 1.046 75 K CA 1.165 57.516 56.287 0.105 0.000 0.945 75 K CB -0.300 32.236 32.500 0.060 0.000 0.750 75 K HN 0.073 nan 8.250 nan 0.000 0.464 76 R N 0.604 121.139 120.500 0.059 0.000 2.312 76 R HA 0.283 4.648 4.340 0.041 0.000 0.205 76 R C 0.165 176.472 176.300 0.011 0.000 0.904 76 R CA -0.219 55.897 56.100 0.026 0.000 1.052 76 R CB 0.163 30.472 30.300 0.015 0.000 1.014 76 R HN 0.159 nan 8.270 nan 0.000 0.503 77 I N 3.335 123.917 120.570 0.020 0.000 2.517 77 I HA 0.078 4.272 4.170 0.041 0.000 0.285 77 I C -2.077 174.022 176.117 -0.029 0.000 1.106 77 I CA -1.921 59.366 61.300 -0.022 0.000 1.402 77 I CB 0.503 38.473 38.000 -0.051 0.000 1.399 77 I HN -0.286 nan 8.210 nan 0.000 0.535 78 P HA 0.109 nan 4.420 nan 0.000 0.268 78 P C -0.915 176.361 177.300 -0.041 0.000 1.205 78 P CA -0.008 63.064 63.100 -0.046 0.000 0.771 78 P CB 0.731 32.387 31.700 -0.073 0.000 0.858 79 V N 4.510 124.413 119.914 -0.019 0.000 2.709 79 V HA 0.422 4.566 4.120 0.041 0.000 0.308 79 V C -0.036 176.070 176.094 0.019 0.000 1.062 79 V CA -0.470 61.827 62.300 -0.005 0.000 0.901 79 V CB 2.006 33.832 31.823 0.005 0.000 1.003 79 V HN 0.383 nan 8.190 nan 0.000 0.425 80 I N 4.742 125.336 120.570 0.040 0.000 2.406 80 I HA 0.541 4.735 4.170 0.041 0.000 0.290 80 I C -0.372 175.800 176.117 0.091 0.000 0.999 80 I CA -0.961 60.390 61.300 0.084 0.000 1.124 80 I CB 2.095 40.179 38.000 0.141 0.000 1.289 80 I HN 0.520 nan 8.210 nan 0.000 0.441 81 V N 5.405 125.368 119.914 0.082 0.000 2.435 81 V HA 0.549 4.693 4.120 0.041 0.000 0.290 81 V C -0.322 175.816 176.094 0.073 0.000 1.030 81 V CA -0.775 61.558 62.300 0.054 0.000 0.881 81 V CB 1.443 33.287 31.823 0.036 0.000 0.983 81 V HN 0.488 nan 8.190 nan 0.000 0.445 82 L N 5.461 126.709 121.223 0.041 0.000 2.260 82 L HA 0.570 4.934 4.340 0.041 0.000 0.289 82 L C 0.776 177.655 176.870 0.016 0.000 1.057 82 L CA -0.118 54.751 54.840 0.047 0.000 0.811 82 L CB 1.275 43.326 42.059 -0.014 0.000 1.184 82 L HN 0.985 nan 8.230 nan 0.000 0.429 83 T N 0.320 114.900 114.554 0.044 0.000 2.952 83 T HA 0.883 5.258 4.350 0.041 0.000 0.286 83 T C -0.162 174.557 174.700 0.031 0.000 1.024 83 T CA -0.717 61.400 62.100 0.030 0.000 1.029 83 T CB 2.468 71.364 68.868 0.047 0.000 1.094 83 T HN 0.617 nan 8.240 nan 0.000 0.515 84 A N 0.774 123.607 122.820 0.022 0.000 2.485 84 A HA 0.800 5.144 4.320 0.041 0.000 0.292 84 A C -0.536 177.063 177.584 0.025 0.000 1.147 84 A CA -1.040 51.010 52.037 0.021 0.000 0.750 84 A CB 1.348 20.351 19.000 0.005 0.000 1.331 84 A HN 0.811 nan 8.150 nan 0.000 0.419 85 K N -0.084 120.330 120.400 0.024 0.000 2.401 85 K HA 0.462 4.806 4.320 0.041 0.000 0.278 85 K C 1.113 177.726 176.600 0.022 0.000 1.018 85 K CA 1.517 57.818 56.287 0.023 0.000 0.981 85 K CB 0.167 32.680 32.500 0.021 0.000 0.933 85 K HN 1.993 nan 8.250 nan 0.000 0.477 86 G N 2.267 111.082 108.800 0.025 0.000 2.217 86 G HA2 -0.227 3.757 3.960 0.041 0.000 0.246 86 G HA3 -0.227 3.757 3.960 0.041 0.000 0.246 86 G C 0.733 175.654 174.900 0.034 0.000 0.990 86 G CA 0.238 45.353 45.100 0.025 0.000 0.627 86 G HN 0.904 nan 8.290 nan 0.000 0.522 87 G N 0.734 109.556 108.800 0.037 0.000 3.383 87 G HA2 0.425 4.410 3.960 0.041 0.000 0.251 87 G HA3 0.425 4.410 3.960 0.041 0.000 0.251 87 G C 1.202 176.142 174.900 0.066 0.000 1.203 87 G CA 1.008 46.140 45.100 0.053 0.000 0.852 87 G HN 0.645 nan 8.290 nan 0.000 0.531 88 E N 0.819 121.050 120.200 0.053 0.000 2.118 88 E HA -0.232 4.143 4.350 0.041 0.000 0.195 88 E C 1.624 178.259 176.600 0.058 0.000 0.992 88 E CA 0.997 57.427 56.400 0.050 0.000 0.804 88 E CB -0.166 29.556 29.700 0.036 0.000 0.741 88 E HN 0.604 nan 8.360 nan 0.000 0.458 89 E N 0.963 121.199 120.200 0.060 0.000 2.033 89 E HA -0.203 4.171 4.350 0.041 0.000 0.199 89 E C 1.777 178.435 176.600 0.096 0.000 1.011 89 E CA 1.612 58.048 56.400 0.060 0.000 0.815 89 E CB 0.060 29.795 29.700 0.057 0.000 0.755 89 E HN 0.230 nan 8.360 nan 0.000 0.451 90 D N -0.126 120.380 120.400 0.177 0.000 2.178 90 D HA -0.166 4.499 4.640 0.041 0.000 0.202 90 D C 1.789 178.276 176.300 0.312 0.000 0.974 90 D CA 0.783 55.015 54.000 0.387 0.000 0.841 90 D CB -0.221 40.822 40.800 0.405 0.000 0.953 90 D HN 0.339 nan 8.370 nan 0.000 0.478 91 E N 0.793 121.093 120.200 0.167 0.000 2.028 91 E HA -0.137 4.238 4.350 0.041 0.000 0.191 91 E C 1.931 178.593 176.600 0.103 0.000 0.988 91 E CA 1.105 57.578 56.400 0.123 0.000 0.799 91 E CB 0.154 29.903 29.700 0.081 0.000 0.755 91 E HN -0.026 nan 8.360 nan 0.000 0.447 92 S N 0.950 116.695 115.700 0.075 0.000 2.374 92 S HA -0.193 4.301 4.470 0.041 0.000 0.227 92 S C 1.967 176.590 174.600 0.039 0.000 1.037 92 S CA 1.142 59.369 58.200 0.046 0.000 1.024 92 S CB -0.342 62.875 63.200 0.028 0.000 0.861 92 S HN 0.244 nan 8.310 nan 0.000 0.456 93 L N 1.149 122.393 121.223 0.035 0.000 1.955 93 L HA -0.219 4.146 4.340 0.041 0.000 0.213 93 L C 2.812 179.721 176.870 0.065 0.000 1.072 93 L CA 1.528 56.356 54.840 -0.020 0.000 0.755 93 L CB -0.772 41.177 42.059 -0.184 0.000 0.888 93 L HN 0.350 nan 8.230 nan 0.000 0.432 94 A N -0.608 122.336 122.820 0.205 0.000 1.927 94 A HA -0.258 4.086 4.320 0.041 0.000 0.220 94 A C 2.043 179.694 177.584 0.112 0.000 1.185 94 A CA 1.994 54.159 52.037 0.213 0.000 0.639 94 A CB -0.775 18.351 19.000 0.208 0.000 0.820 94 A HN 0.348 nan 8.150 nan 0.000 0.451 95 L N -0.817 120.457 121.223 0.085 0.000 2.395 95 L HA 0.039 4.403 4.340 0.041 0.000 0.218 95 L C 2.482 179.377 176.870 0.041 0.000 1.130 95 L CA 1.987 56.862 54.840 0.058 0.000 0.826 95 L CB -0.225 41.864 42.059 0.050 0.000 0.941 95 L HN 0.496 nan 8.230 nan 0.000 0.451 96 S N -1.770 113.950 115.700 0.033 0.000 2.549 96 S HA 0.172 4.666 4.470 0.041 0.000 0.225 96 S C 0.989 175.592 174.600 0.005 0.000 1.039 96 S CA -0.298 57.909 58.200 0.013 0.000 0.942 96 S CB 0.075 63.275 63.200 -0.001 0.000 0.881 96 S HN 0.202 nan 8.310 nan 0.000 0.503 97 L N 3.325 124.558 121.223 0.017 0.000 2.511 97 L HA 0.328 4.692 4.340 0.041 0.000 0.239 97 L C 1.142 178.041 176.870 0.048 0.000 1.400 97 L CA -0.179 54.679 54.840 0.030 0.000 1.226 97 L CB -0.637 41.458 42.059 0.058 0.000 1.475 97 L HN 0.392 nan 8.230 nan 0.000 0.428 98 G N 1.927 110.748 108.800 0.034 0.000 2.780 98 G HA2 -0.066 3.918 3.960 0.041 0.000 0.334 98 G HA3 -0.066 3.918 3.960 0.041 0.000 0.334 98 G C 0.932 175.858 174.900 0.044 0.000 0.244 98 G CA 0.462 45.584 45.100 0.036 0.000 1.197 98 G HN 0.678 nan 8.290 nan 0.000 0.369 99 A N 4.097 126.949 122.820 0.054 0.000 2.275 99 A HA 0.650 4.995 4.320 0.041 0.000 0.276 99 A C 1.503 179.108 177.584 0.035 0.000 1.232 99 A CA 0.665 52.729 52.037 0.045 0.000 0.814 99 A CB 0.144 19.175 19.000 0.052 0.000 1.145 99 A HN 1.604 nan 8.150 nan 0.000 0.508 100 R N -1.520 118.998 120.500 0.030 0.000 3.273 100 R HA -0.210 4.155 4.340 0.041 0.000 0.665 100 R C -0.831 175.497 176.300 0.048 0.000 0.241 100 R CA 1.637 57.757 56.100 0.034 0.000 2.038 100 R CB -1.470 28.840 30.300 0.016 0.000 0.779 100 R HN 0.751 nan 8.270 nan 0.000 0.652 101 K N 0.620 121.051 120.400 0.052 0.000 2.267 101 K HA 0.581 4.925 4.320 0.041 0.000 0.246 101 K C -0.004 176.641 176.600 0.074 0.000 0.954 101 K CA -0.724 55.600 56.287 0.063 0.000 0.824 101 K CB 2.246 34.788 32.500 0.069 0.000 1.167 101 K HN 0.506 nan 8.250 nan 0.000 0.431 102 V N -1.075 118.884 119.914 0.074 0.000 2.716 102 V HA 0.678 4.823 4.120 0.041 0.000 0.304 102 V C -0.404 175.752 176.094 0.103 0.000 1.053 102 V CA -0.932 61.419 62.300 0.084 0.000 0.984 102 V CB 1.317 33.183 31.823 0.072 0.000 1.021 102 V HN 0.891 nan 8.190 nan 0.000 0.467 103 M N 3.202 122.881 119.600 0.132 0.000 2.206 103 M HA 0.498 5.002 4.480 0.041 0.000 0.272 103 M C -0.356 176.044 176.300 0.167 0.000 1.012 103 M CA -0.296 55.104 55.300 0.167 0.000 0.986 103 M CB 1.596 34.367 32.600 0.284 0.000 1.740 103 M HN 0.867 nan 8.290 nan 0.000 0.472 104 R N 2.295 122.871 120.500 0.127 0.000 2.822 104 R HA 0.413 4.777 4.340 0.041 0.000 0.277 104 R C -0.647 175.761 176.300 0.179 0.000 1.102 104 R CA -0.050 56.121 56.100 0.118 0.000 1.207 104 R CB 0.727 31.073 30.300 0.076 0.000 1.139 104 R HN 0.642 nan 8.270 nan 0.000 0.557 105 K N 1.075 121.553 120.400 0.130 0.000 2.385 105 K HA 0.405 4.749 4.320 0.041 0.000 0.248 105 K C -2.616 174.032 176.600 0.081 0.000 0.955 105 K CA -1.777 54.594 56.287 0.141 0.000 0.816 105 K CB 0.807 33.389 32.500 0.136 0.000 1.250 105 K HN 0.257 nan 8.250 nan 0.000 0.434 106 P HA -0.022 nan 4.420 nan 0.000 0.263 106 P C -0.972 176.415 177.300 0.145 0.000 1.175 106 P CA 0.026 63.183 63.100 0.095 0.000 0.761 106 P CB 0.139 31.873 31.700 0.057 0.000 0.794 107 F N 2.054 122.005 119.950 0.002 0.000 2.385 107 F HA 0.361 4.908 4.527 0.034 0.000 0.336 107 F C 0.430 176.244 175.800 0.024 0.000 1.100 107 F CA -0.322 57.679 58.000 0.003 0.000 1.116 107 F CB 1.397 40.382 39.000 -0.025 0.000 1.166 107 F HN 0.273 nan 8.300 nan 0.000 0.511 108 S N 7.358 122.620 115.700 -0.730 0.000 2.733 108 S HA 0.432 4.927 4.470 0.041 0.000 0.307 108 S C -2.094 172.046 174.600 -0.766 0.000 1.127 108 S CA -1.518 56.365 58.200 -0.527 0.000 1.097 108 S CB 1.258 64.303 63.200 -0.258 0.000 1.003 108 S HN 0.440 nan 8.310 nan 0.000 0.477 109 P HA -0.079 nan 4.420 nan 0.000 0.216 109 P C 1.377 178.672 177.300 -0.008 0.000 1.153 109 P CA 1.100 64.134 63.100 -0.110 0.000 0.858 109 P CB 0.160 31.936 31.700 0.127 0.000 0.789 110 S N -0.754 114.919 115.700 -0.045 0.000 2.368 110 S HA -0.210 4.284 4.470 0.041 0.000 0.224 110 S C 2.064 176.640 174.600 -0.041 0.000 1.029 110 S CA 1.145 59.332 58.200 -0.021 0.000 0.988 110 S CB -0.765 62.421 63.200 -0.023 0.000 0.838 110 S HN 0.295 nan 8.310 nan 0.000 0.462 111 Q N -0.036 119.713 119.800 -0.085 0.000 2.084 111 Q HA -0.156 4.209 4.340 0.041 0.000 0.202 111 Q C 1.958 177.940 176.000 -0.030 0.000 0.978 111 Q CA 1.417 57.177 55.803 -0.070 0.000 0.844 111 Q CB -0.251 28.430 28.738 -0.096 0.000 0.898 111 Q HN 0.542 nan 8.270 nan 0.000 0.426 112 F N 0.990 120.830 119.950 -0.184 0.000 2.069 112 F HA -0.249 4.308 4.527 0.051 0.000 0.298 112 F C 1.839 177.647 175.800 0.014 0.000 1.113 112 F CA 1.262 59.227 58.000 -0.058 0.000 1.214 112 F CB -0.296 38.704 39.000 -0.000 0.000 0.978 112 F HN 0.106 nan 8.300 nan 0.000 0.474 113 I N 0.693 121.170 120.570 -0.154 0.000 2.286 113 I HA -0.204 3.990 4.170 0.041 0.000 0.248 113 I C 2.287 178.315 176.117 -0.148 0.000 1.115 113 I CA 1.230 62.411 61.300 -0.197 0.000 1.392 113 I CB -1.336 36.672 38.000 0.013 0.000 1.065 113 I HN 0.234 nan 8.210 nan 0.000 0.418 114 E N 0.430 120.575 120.200 -0.092 0.000 2.110 114 E HA -0.244 4.130 4.350 0.041 0.000 0.193 114 E C 2.015 178.584 176.600 -0.052 0.000 0.988 114 E CA 0.961 57.328 56.400 -0.054 0.000 0.804 114 E CB -0.075 29.598 29.700 -0.044 0.000 0.745 114 E HN 0.445 nan 8.360 nan 0.000 0.458 115 E N 0.623 120.763 120.200 -0.100 0.000 2.072 115 E HA -0.095 4.280 4.350 0.041 0.000 0.191 115 E C 2.082 178.614 176.600 -0.113 0.000 0.985 115 E CA 0.668 57.033 56.400 -0.058 0.000 0.801 115 E CB -0.115 29.547 29.700 -0.063 0.000 0.750 115 E HN -0.012 nan 8.360 nan 0.000 0.452 116 V N 1.038 120.770 119.914 -0.304 0.000 2.255 116 V HA -0.304 3.840 4.120 0.041 0.000 0.247 116 V C 2.226 178.217 176.094 -0.171 0.000 1.051 116 V CA 2.349 64.447 62.300 -0.336 0.000 1.018 116 V CB -0.490 31.018 31.823 -0.525 0.000 0.641 116 V HN 0.262 nan 8.190 nan 0.000 0.445 117 K N -0.842 119.518 120.400 -0.067 0.000 2.103 117 K HA -0.234 4.111 4.320 0.041 0.000 0.207 117 K C 2.256 178.871 176.600 0.025 0.000 1.048 117 K CA 1.740 58.040 56.287 0.022 0.000 0.930 117 K CB -0.412 32.117 32.500 0.049 0.000 0.716 117 K HN 0.646 nan 8.250 nan 0.000 0.444 118 H N 0.914 119.947 119.070 -0.062 0.000 2.353 118 H HA -0.066 4.519 4.556 0.048 0.000 0.300 118 H C 1.936 177.233 175.328 -0.051 0.000 1.090 118 H CA 1.296 57.315 56.048 -0.048 0.000 1.327 118 H CB 0.120 29.853 29.762 -0.049 0.000 1.383 118 H HN 0.121 nan 8.280 nan 0.000 0.508 119 L N 0.629 121.718 121.223 -0.223 0.000 2.156 119 L HA -0.088 4.277 4.340 0.041 0.000 0.208 119 L C 2.111 178.864 176.870 -0.196 0.000 1.095 119 L CA 0.420 55.098 54.840 -0.269 0.000 0.770 119 L CB -0.033 41.928 42.059 -0.164 0.000 0.914 119 L HN 0.250 nan 8.230 nan 0.000 0.439 120 L N -0.282 120.853 121.223 -0.147 0.000 2.645 120 L HA 0.100 4.465 4.340 0.041 0.000 0.234 120 L C 0.356 177.190 176.870 -0.060 0.000 1.165 120 L CA -0.038 54.742 54.840 -0.101 0.000 0.944 120 L CB -0.486 41.514 42.059 -0.098 0.000 1.149 120 L HN 0.296 nan 8.230 nan 0.000 0.446 121 N N 0.000 118.648 118.700 -0.087 0.000 1.763 121 N HA 0.000 4.764 4.740 0.041 0.000 0.220 121 N CA 0.000 53.017 53.050 -0.055 0.000 0.885 121 N CB 0.000 38.473 38.487 -0.024 0.000 1.341 121 N HN 0.000 nan 8.380 nan 0.000 0.667