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 2vhr_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATFEIVNRcS YTVWAAASKG DAALDAGGRQ LNSGESWTIN VEPGTNGGKI DATA SEQUENCE WARTDCYFDD SGSGICKTGD cGGLLRcKRF GRPPTTLAEF SLNQYGKDYI DATA SEQUENCE DISNIKGFNV PMNFSPTTRG cRGVRcAADI VGQcPAKLKA PGGGcNDAcT DATA SEQUENCE VFQTSEYcCT TGKCGPTEYS RFFKRLcPDA FSYVLDKPTT VTcPGSSNYR DATA SEQUENCE VTFcPT 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.654 177.584 0.116 0.000 1.274 1 A CA 0.000 52.090 52.037 0.088 0.000 0.836 1 A CB 0.000 19.110 19.000 0.183 0.000 0.831 2 T N 1.584 116.137 114.554 -0.001 0.000 2.837 2 T HA 0.663 5.001 4.350 -0.020 0.000 0.285 2 T C -1.053 173.622 174.700 -0.042 0.000 0.984 2 T CA 0.287 62.388 62.100 0.002 0.000 1.049 2 T CB 0.101 68.929 68.868 -0.067 0.000 0.947 2 T HN 0.360 nan 8.240 nan 0.000 0.472 3 F N 1.733 121.604 119.950 -0.132 0.000 2.496 3 F HA 0.325 4.843 4.527 -0.016 0.000 0.341 3 F C 0.530 176.218 175.800 -0.187 0.000 1.134 3 F CA -1.136 56.783 58.000 -0.136 0.000 0.968 3 F CB 1.442 40.303 39.000 -0.233 0.000 1.205 3 F HN 0.528 nan 8.300 nan 0.000 0.436 4 E N 4.733 124.929 120.200 -0.007 0.000 2.180 4 E HA 0.386 4.724 4.350 -0.020 0.000 0.283 4 E C -0.826 175.751 176.600 -0.038 0.000 1.061 4 E CA -0.183 56.194 56.400 -0.039 0.000 0.861 4 E CB 0.618 30.295 29.700 -0.038 0.000 1.056 4 E HN 0.539 nan 8.360 nan 0.000 0.407 5 I N 5.183 125.727 120.570 -0.044 0.000 2.330 5 I HA 0.237 4.394 4.170 -0.020 0.000 0.289 5 I C -0.726 175.401 176.117 0.018 0.000 1.001 5 I CA -0.881 60.388 61.300 -0.051 0.000 1.193 5 I CB 1.540 39.553 38.000 0.023 0.000 1.345 5 I HN 0.238 nan 8.210 nan 0.000 0.461 6 V N 5.276 125.148 119.914 -0.071 0.000 2.487 6 V HA 0.307 4.415 4.120 -0.020 0.000 0.298 6 V C -0.173 175.946 176.094 0.043 0.000 1.028 6 V CA -0.748 61.550 62.300 -0.003 0.000 0.860 6 V CB 1.887 33.695 31.823 -0.024 0.000 0.991 6 V HN 0.659 nan 8.190 nan 0.000 0.427 7 N N 3.913 122.685 118.700 0.120 0.000 2.500 7 N HA 0.287 5.015 4.740 -0.020 0.000 0.236 7 N C 0.759 176.291 175.510 0.036 0.000 1.022 7 N CA -0.271 52.875 53.050 0.160 0.000 0.935 7 N CB 0.656 39.204 38.487 0.101 0.000 1.147 7 N HN 0.521 nan 8.380 nan 0.000 0.512 8 R N 1.358 121.877 120.500 0.032 0.000 2.317 8 R HA 0.220 4.547 4.340 -0.020 0.000 0.208 8 R C 0.228 176.486 176.300 -0.070 0.000 0.914 8 R CA -0.178 55.915 56.100 -0.011 0.000 1.060 8 R CB -0.132 30.174 30.300 0.010 0.000 1.015 8 R HN 0.464 nan 8.270 nan 0.000 0.498 9 c N 1.001 119.503 118.600 -0.164 0.000 2.700 9 c HA 0.004 4.561 4.570 -0.020 0.000 0.397 9 c C 2.240 176.119 174.090 -0.351 0.000 1.301 9 c CA -0.278 55.804 56.329 -0.412 0.000 2.219 9 c CB 1.206 43.088 42.510 -1.047 0.000 2.699 9 c HN 0.489 nan 8.230 nan 0.000 0.669 10 S N -0.070 115.458 115.700 -0.288 0.000 2.561 10 S HA -0.008 4.449 4.470 -0.020 0.000 0.225 10 S C 0.025 174.614 174.600 -0.018 0.000 0.977 10 S CA 0.337 58.486 58.200 -0.084 0.000 0.926 10 S CB -0.476 62.748 63.200 0.040 0.000 0.769 10 S HN 0.817 nan 8.310 nan 0.000 0.533 11 Y N -0.281 120.029 120.300 0.018 0.000 2.509 11 Y HA 0.751 5.289 4.550 -0.020 0.000 0.341 11 Y C 0.078 175.954 175.900 -0.042 0.000 1.038 11 Y CA -1.537 56.567 58.100 0.006 0.000 1.089 11 Y CB 0.023 38.504 38.460 0.034 0.000 1.241 11 Y HN -0.226 nan 8.280 nan 0.000 0.468 12 T N 2.992 117.595 114.554 0.081 0.000 2.940 12 T HA 0.417 4.755 4.350 -0.020 0.000 0.309 12 T C 0.009 174.655 174.700 -0.090 0.000 1.056 12 T CA -0.226 61.774 62.100 -0.166 0.000 1.137 12 T CB 0.416 69.069 68.868 -0.358 0.000 0.976 12 T HN 0.799 nan 8.240 nan 0.000 0.547 13 V N 0.023 119.775 119.914 -0.270 0.000 3.074 13 V HA 0.689 4.796 4.120 -0.020 0.000 0.314 13 V C -1.314 174.597 176.094 -0.304 0.000 1.117 13 V CA -1.352 60.882 62.300 -0.111 0.000 1.014 13 V CB 2.242 33.956 31.823 -0.182 0.000 1.057 13 V HN 0.913 nan 8.190 nan 0.000 0.438 14 W N 1.959 123.229 121.300 -0.051 0.000 2.299 14 W HA 0.731 5.378 4.660 -0.021 0.000 0.319 14 W C 0.354 176.803 176.519 -0.116 0.000 1.008 14 W CA -0.363 56.952 57.345 -0.051 0.000 1.384 14 W CB 1.775 31.270 29.460 0.059 0.000 1.220 14 W HN 1.037 nan 8.180 nan 0.000 0.402 15 A N 2.835 125.690 122.820 0.059 0.000 2.466 15 A HA 0.660 4.968 4.320 -0.020 0.000 0.238 15 A C -0.098 177.466 177.584 -0.033 0.000 1.074 15 A CA 0.125 52.229 52.037 0.112 0.000 0.774 15 A CB 0.515 19.773 19.000 0.430 0.000 1.015 15 A HN 0.672 nan 8.150 nan 0.000 0.498 16 A N 0.132 122.751 122.820 -0.334 0.000 2.515 16 A HA 0.841 5.148 4.320 -0.020 0.000 0.298 16 A C -0.423 176.773 177.584 -0.647 0.000 1.059 16 A CA 0.061 51.669 52.037 -0.714 0.000 0.698 16 A CB 1.516 19.499 19.000 -1.696 0.000 1.289 16 A HN 2.504 nan 8.150 nan 0.000 0.404 17 A N 0.696 123.306 122.820 -0.349 0.000 2.429 17 A HA 0.845 5.153 4.320 -0.020 0.000 0.289 17 A C -0.562 177.065 177.584 0.072 0.000 1.043 17 A CA 0.198 52.189 52.037 -0.076 0.000 0.722 17 A CB 1.210 20.154 19.000 -0.093 0.000 1.243 17 A HN 2.103 nan 8.150 nan 0.000 0.415 18 S N 1.040 116.908 115.700 0.281 0.000 2.570 18 S HA 0.579 5.036 4.470 -0.020 0.000 0.270 18 S C -0.224 174.497 174.600 0.201 0.000 1.149 18 S CA -0.055 58.278 58.200 0.222 0.000 0.837 18 S CB 1.301 64.683 63.200 0.304 0.000 1.124 18 S HN 0.996 nan 8.310 nan 0.000 0.465 19 K N 1.343 121.735 120.400 -0.013 0.000 2.455 19 K HA 0.537 4.845 4.320 -0.020 0.000 0.206 19 K C 1.109 177.495 176.600 -0.357 0.000 1.027 19 K CA 0.226 56.492 56.287 -0.034 0.000 1.113 19 K CB 0.365 32.856 32.500 -0.015 0.000 0.850 19 K HN 1.169 nan 8.250 nan 0.000 0.503 20 G N 2.498 110.713 108.800 -0.975 0.000 2.345 20 G HA2 -0.307 3.641 3.960 -0.020 0.000 0.218 20 G HA3 -0.307 3.641 3.960 -0.020 0.000 0.218 20 G C 0.498 175.053 174.900 -0.576 0.000 1.058 20 G CA 0.369 44.611 45.100 -1.430 0.000 0.632 20 G HN 0.568 nan 8.290 nan 0.000 0.508 21 D N 0.661 120.867 120.400 -0.323 0.000 2.469 21 D HA 0.662 5.290 4.640 -0.020 0.000 0.215 21 D C 0.629 176.855 176.300 -0.123 0.000 1.154 21 D CA 1.061 54.955 54.000 -0.177 0.000 0.832 21 D CB 0.319 41.050 40.800 -0.116 0.000 1.008 21 D HN 1.574 nan 8.370 nan 0.000 0.506 22 A N -0.185 122.557 122.820 -0.129 0.000 2.599 22 A HA 0.677 4.985 4.320 -0.020 0.000 0.294 22 A C -0.921 176.632 177.584 -0.051 0.000 1.055 22 A CA -0.501 51.494 52.037 -0.069 0.000 0.683 22 A CB 0.776 19.749 19.000 -0.045 0.000 1.278 22 A HN 0.362 nan 8.150 nan 0.000 0.412 23 A N 0.672 123.481 122.820 -0.018 0.000 2.425 23 A HA 0.586 4.893 4.320 -0.020 0.000 0.242 23 A C -0.137 177.453 177.584 0.010 0.000 1.077 23 A CA 0.108 52.150 52.037 0.008 0.000 0.781 23 A CB -0.202 18.807 19.000 0.015 0.000 1.020 23 A HN 0.978 nan 8.150 nan 0.000 0.494 24 L N 2.313 123.547 121.223 0.018 0.000 2.282 24 L HA 0.303 4.631 4.340 -0.020 0.000 0.288 24 L C 0.836 177.696 176.870 -0.016 0.000 1.033 24 L CA -0.379 54.461 54.840 0.000 0.000 0.807 24 L CB 0.822 42.877 42.059 -0.006 0.000 1.209 24 L HN 1.087 nan 8.230 nan 0.000 0.423 25 D N 2.451 122.843 120.400 -0.014 0.000 3.393 25 D HA -0.330 4.298 4.640 -0.020 0.000 0.178 25 D C 1.052 177.392 176.300 0.066 0.000 1.201 25 D CA 1.627 55.629 54.000 0.004 0.000 1.086 25 D CB 0.022 40.773 40.800 -0.082 0.000 0.568 25 D HN 0.685 nan 8.370 nan 0.000 0.637 26 A N 0.085 123.002 122.820 0.163 0.000 2.168 26 A HA 0.352 4.660 4.320 -0.020 0.000 0.215 26 A C 1.969 179.635 177.584 0.136 0.000 1.152 26 A CA 2.545 54.684 52.037 0.169 0.000 0.716 26 A CB -0.493 18.652 19.000 0.242 0.000 0.794 26 A HN 1.672 nan 8.150 nan 0.000 0.465 27 G N -2.619 106.282 108.800 0.167 0.000 2.299 27 G HA2 0.154 4.101 3.960 -0.020 0.000 0.237 27 G HA3 0.154 4.101 3.960 -0.020 0.000 0.237 27 G C 0.857 175.815 174.900 0.097 0.000 1.027 27 G CA 0.376 45.532 45.100 0.092 0.000 0.619 27 G HN 2.079 nan 8.290 nan 0.000 0.513 28 G N -1.351 107.540 108.800 0.152 0.000 2.579 28 G HA2 0.742 4.689 3.960 -0.020 0.000 0.292 28 G HA3 0.742 4.689 3.960 -0.020 0.000 0.292 28 G C -1.357 173.326 174.900 -0.363 0.000 1.484 28 G CA 0.311 45.405 45.100 -0.010 0.000 0.813 28 G HN 0.751 nan 8.290 nan 0.000 0.515 29 R N -0.259 119.915 120.500 -0.543 0.000 2.664 29 R HA 0.280 4.607 4.340 -0.020 0.000 0.260 29 R C -1.134 174.894 176.300 -0.454 0.000 1.062 29 R CA -0.737 54.909 56.100 -0.756 0.000 0.902 29 R CB 1.875 31.127 30.300 -1.747 0.000 1.258 29 R HN 0.704 nan 8.270 nan 0.000 0.465 30 Q N 2.561 122.119 119.800 -0.402 0.000 2.332 30 Q HA 0.246 4.573 4.340 -0.020 0.000 0.263 30 Q C -1.240 174.459 176.000 -0.501 0.000 0.979 30 Q CA 0.072 55.491 55.803 -0.641 0.000 0.885 30 Q CB 0.639 29.059 28.738 -0.530 0.000 1.218 30 Q HN 0.270 nan 8.270 nan 0.000 0.405 31 L N 4.770 125.704 121.223 -0.481 0.000 2.377 31 L HA 0.360 4.688 4.340 -0.020 0.000 0.270 31 L C -0.481 176.213 176.870 -0.293 0.000 0.991 31 L CA -0.531 54.151 54.840 -0.265 0.000 0.851 31 L CB 1.313 43.332 42.059 -0.066 0.000 1.218 31 L HN 0.623 nan 8.230 nan 0.000 0.420 32 N N 0.526 119.079 118.700 -0.246 0.000 2.297 32 N HA 0.021 4.748 4.740 -0.020 0.000 0.232 32 N C 0.362 175.796 175.510 -0.127 0.000 1.311 32 N CA -0.136 52.799 53.050 -0.192 0.000 0.897 32 N CB 0.594 38.998 38.487 -0.138 0.000 1.137 32 N HN 0.511 nan 8.380 nan 0.000 0.449 33 S N -0.466 115.171 115.700 -0.105 0.000 2.596 33 S HA 0.261 4.719 4.470 -0.020 0.000 0.298 33 S C 1.267 175.834 174.600 -0.056 0.000 1.255 33 S CA 0.754 58.902 58.200 -0.087 0.000 1.083 33 S CB -0.872 62.285 63.200 -0.072 0.000 0.837 33 S HN 0.750 nan 8.310 nan 0.000 0.499 34 G N 3.762 112.537 108.800 -0.042 0.000 2.213 34 G HA2 -0.196 3.751 3.960 -0.020 0.000 0.236 34 G HA3 -0.196 3.751 3.960 -0.020 0.000 0.236 34 G C -0.126 174.768 174.900 -0.011 0.000 0.991 34 G CA 0.197 45.284 45.100 -0.022 0.000 0.629 34 G HN 0.710 nan 8.290 nan 0.000 0.517 35 E N 0.677 120.867 120.200 -0.017 0.000 2.373 35 E HA 0.555 4.893 4.350 -0.020 0.000 0.263 35 E C -0.310 176.314 176.600 0.039 0.000 1.073 35 E CA 0.279 56.678 56.400 -0.002 0.000 0.894 35 E CB 1.025 30.705 29.700 -0.034 0.000 1.008 35 E HN 0.198 nan 8.360 nan 0.000 0.420 36 S N 1.192 116.928 115.700 0.061 0.000 2.521 36 S HA 0.396 4.854 4.470 -0.020 0.000 0.295 36 S C -1.662 173.053 174.600 0.191 0.000 1.098 36 S CA -0.800 57.460 58.200 0.100 0.000 0.999 36 S CB 0.923 64.156 63.200 0.056 0.000 1.034 36 S HN 0.493 nan 8.310 nan 0.000 0.483 37 W N 3.018 124.309 121.300 -0.015 0.000 2.715 37 W HA 0.542 5.192 4.660 -0.018 0.000 0.331 37 W C -1.198 175.321 176.519 0.000 0.000 1.031 37 W CA -0.574 56.764 57.345 -0.012 0.000 1.237 37 W CB 0.955 30.405 29.460 -0.017 0.000 1.378 37 W HN 0.470 nan 8.180 nan 0.000 0.454 38 T N 7.676 122.163 114.554 -0.111 0.000 2.767 38 T HA 0.538 4.875 4.350 -0.020 0.000 0.284 38 T C 0.106 174.523 174.700 -0.473 0.000 0.973 38 T CA -0.373 61.578 62.100 -0.248 0.000 0.996 38 T CB 0.418 69.234 68.868 -0.086 0.000 0.927 38 T HN 0.416 nan 8.240 nan 0.000 0.456 39 I N 0.801 121.055 120.570 -0.527 0.000 2.750 39 I HA 0.659 4.816 4.170 -0.020 0.000 0.308 39 I C -0.496 175.518 176.117 -0.170 0.000 1.016 39 I CA -1.052 59.963 61.300 -0.475 0.000 1.098 39 I CB 1.704 39.269 38.000 -0.725 0.000 1.279 39 I HN 0.293 nan 8.210 nan 0.000 0.454 40 N N 3.202 121.834 118.700 -0.113 0.000 2.392 40 N HA 0.471 5.198 4.740 -0.020 0.000 0.283 40 N C -1.240 174.266 175.510 -0.007 0.000 1.003 40 N CA -0.371 52.669 53.050 -0.017 0.000 0.892 40 N CB 2.667 41.148 38.487 -0.010 0.000 1.193 40 N HN 0.394 nan 8.380 nan 0.000 0.487 41 V N 1.515 121.468 119.914 0.065 0.000 2.459 41 V HA 0.199 4.307 4.120 -0.020 0.000 0.295 41 V C 0.495 176.654 176.094 0.108 0.000 1.029 41 V CA -0.874 61.464 62.300 0.064 0.000 0.874 41 V CB 1.976 33.820 31.823 0.036 0.000 0.985 41 V HN 0.599 nan 8.190 nan 0.000 0.438 42 E N 5.821 126.070 120.200 0.083 0.000 2.414 42 E HA 0.146 4.484 4.350 -0.020 0.000 0.263 42 E C -2.333 174.328 176.600 0.102 0.000 1.000 42 E CA -1.397 55.048 56.400 0.075 0.000 0.914 42 E CB 0.903 30.635 29.700 0.053 0.000 0.948 42 E HN 0.415 nan 8.360 nan 0.000 0.444 43 P HA 0.004 nan 4.420 nan 0.000 0.266 43 P C 0.243 177.590 177.300 0.078 0.000 1.193 43 P CA 1.116 64.269 63.100 0.088 0.000 0.770 43 P CB 0.534 32.267 31.700 0.056 0.000 0.836 44 G N 0.996 109.849 108.800 0.088 0.000 2.176 44 G HA2 -0.238 3.710 3.960 -0.020 0.000 0.253 44 G HA3 -0.238 3.710 3.960 -0.020 0.000 0.253 44 G C 0.332 175.280 174.900 0.080 0.000 0.979 44 G CA 0.125 45.263 45.100 0.062 0.000 0.641 44 G HN 0.618 nan 8.290 nan 0.000 0.530 45 T N 0.773 115.403 114.554 0.125 0.000 2.829 45 T HA 0.321 4.658 4.350 -0.020 0.000 0.293 45 T C 0.349 175.124 174.700 0.126 0.000 0.970 45 T CA 0.836 63.014 62.100 0.129 0.000 1.168 45 T CB 0.655 69.640 68.868 0.195 0.000 0.911 45 T HN 0.538 nan 8.240 nan 0.000 0.535 46 N N 1.507 120.245 118.700 0.064 0.000 2.392 46 N HA 0.482 5.209 4.740 -0.020 0.000 0.283 46 N C 0.729 176.238 175.510 -0.001 0.000 1.003 46 N CA 0.063 53.137 53.050 0.041 0.000 0.892 46 N CB 0.732 39.233 38.487 0.023 0.000 1.193 46 N HN 0.782 nan 8.380 nan 0.000 0.487 47 G N 1.980 110.755 108.800 -0.043 0.000 2.225 47 G HA2 -0.186 3.762 3.960 -0.020 0.000 0.264 47 G HA3 -0.186 3.762 3.960 -0.020 0.000 0.264 47 G C 0.369 175.189 174.900 -0.133 0.000 1.060 47 G CA -0.036 45.017 45.100 -0.079 0.000 0.833 47 G HN 0.826 nan 8.290 nan 0.000 0.498 48 G N -0.668 107.878 108.800 -0.423 0.000 2.503 48 G HA2 0.594 4.542 3.960 -0.020 0.000 0.257 48 G HA3 0.594 4.542 3.960 -0.020 0.000 0.257 48 G C -0.069 174.212 174.900 -1.032 0.000 1.214 48 G CA -0.286 44.372 45.100 -0.736 0.000 0.839 48 G HN 0.508 nan 8.290 nan 0.000 0.559 49 K N 0.376 120.536 120.400 -0.401 0.000 2.502 49 K HA 0.502 4.809 4.320 -0.020 0.000 0.257 49 K C -1.222 175.573 176.600 0.325 0.000 0.938 49 K CA -0.657 55.565 56.287 -0.109 0.000 0.819 49 K CB 2.826 35.258 32.500 -0.112 0.000 1.333 49 K HN 0.342 nan 8.250 nan 0.000 0.434 50 I N 1.931 122.712 120.570 0.352 0.000 2.509 50 I HA 0.572 4.730 4.170 -0.020 0.000 0.293 50 I C -1.201 175.205 176.117 0.481 0.000 1.020 50 I CA -0.614 60.871 61.300 0.308 0.000 1.088 50 I CB 1.281 39.322 38.000 0.067 0.000 1.267 50 I HN 0.739 nan 8.210 nan 0.000 0.430 51 W N 4.651 126.066 121.300 0.193 0.000 3.025 51 W HA 0.874 5.521 4.660 -0.022 0.000 0.343 51 W C -1.623 175.009 176.519 0.187 0.000 1.246 51 W CA -1.101 56.362 57.345 0.198 0.000 1.178 51 W CB 0.812 30.318 29.460 0.076 0.000 1.463 51 W HN 0.533 nan 8.180 nan 0.000 0.578 52 A N 1.948 124.803 122.820 0.058 0.000 2.303 52 A HA 0.910 5.218 4.320 -0.020 0.000 0.317 52 A C -0.616 176.984 177.584 0.028 0.000 1.149 52 A CA -1.057 50.759 52.037 -0.367 0.000 0.822 52 A CB 0.830 19.250 19.000 -0.966 0.000 1.131 52 A HN 0.696 nan 8.150 nan 0.000 0.493 53 R N 0.243 120.777 120.500 0.057 0.000 2.670 53 R HA 0.648 4.975 4.340 -0.020 0.000 0.289 53 R C -0.634 175.817 176.300 0.252 0.000 0.965 53 R CA -0.442 55.774 56.100 0.194 0.000 0.899 53 R CB 2.150 32.585 30.300 0.225 0.000 1.173 53 R HN 0.843 nan 8.270 nan 0.000 0.456 54 T N -1.902 112.757 114.554 0.174 0.000 2.908 54 T HA 0.270 4.608 4.350 -0.020 0.000 0.290 54 T C -0.270 174.471 174.700 0.068 0.000 1.034 54 T CA -0.864 61.350 62.100 0.191 0.000 1.010 54 T CB 1.385 70.291 68.868 0.063 0.000 1.068 54 T HN 0.648 nan 8.240 nan 0.000 0.481 55 D N 0.319 120.790 120.400 0.118 0.000 2.746 55 D HA -0.138 4.490 4.640 -0.020 0.000 0.241 55 D C -0.385 175.741 176.300 -0.290 0.000 1.140 55 D CA 0.409 54.387 54.000 -0.036 0.000 0.707 55 D CB -1.422 39.352 40.800 -0.042 0.000 1.034 55 D HN 0.706 nan 8.370 nan 0.000 0.423 56 C N 0.916 119.769 119.300 -0.744 0.000 2.364 56 C HA 0.629 5.077 4.460 -0.020 0.000 0.356 56 C C 0.332 174.755 174.990 -0.944 0.000 1.201 56 C CA -0.777 57.562 59.018 -1.132 0.000 2.227 56 C CB 0.957 27.537 27.740 -1.933 0.000 2.387 56 C HN 0.438 nan 8.230 nan 0.000 0.546 57 Y N 1.417 121.099 120.300 -1.031 0.000 2.386 57 Y HA 0.715 5.253 4.550 -0.020 0.000 0.334 57 Y C -1.586 173.777 175.900 -0.894 0.000 1.002 57 Y CA -1.018 56.673 58.100 -0.680 0.000 1.068 57 Y CB 0.592 38.824 38.460 -0.380 0.000 1.203 57 Y HN 0.624 nan 8.280 nan 0.000 0.443 58 F N 4.615 124.023 119.950 -0.904 0.000 2.551 58 F HA 0.348 4.863 4.527 -0.021 0.000 0.316 58 F C -0.109 175.234 175.800 -0.762 0.000 1.089 58 F CA -1.049 56.546 58.000 -0.676 0.000 0.915 58 F CB 1.419 40.206 39.000 -0.356 0.000 1.186 58 F HN 0.611 nan 8.300 nan 0.000 0.456 59 D N -0.089 120.132 120.400 -0.298 0.000 2.447 59 D HA 0.081 4.709 4.640 -0.020 0.000 0.265 59 D C 0.481 176.741 176.300 -0.067 0.000 1.250 59 D CA -0.250 53.650 54.000 -0.167 0.000 1.046 59 D CB 0.482 41.259 40.800 -0.038 0.000 1.095 59 D HN 0.381 nan 8.370 nan 0.000 0.555 60 D N -1.402 118.978 120.400 -0.033 0.000 2.310 60 D HA -0.104 4.524 4.640 -0.020 0.000 0.212 60 D C 1.554 177.837 176.300 -0.027 0.000 0.965 60 D CA 1.239 55.225 54.000 -0.023 0.000 0.879 60 D CB -0.257 40.537 40.800 -0.009 0.000 0.921 60 D HN 0.448 nan 8.370 nan 0.000 0.510 61 S N -1.054 114.633 115.700 -0.023 0.000 2.575 61 S HA 0.281 4.739 4.470 -0.020 0.000 0.215 61 S C 1.623 176.196 174.600 -0.046 0.000 0.966 61 S CA 0.464 58.648 58.200 -0.026 0.000 0.911 61 S CB 0.394 63.588 63.200 -0.011 0.000 0.780 61 S HN 0.238 nan 8.310 nan 0.000 0.514 62 G N 0.530 109.296 108.800 -0.057 0.000 2.149 62 G HA2 -0.208 3.740 3.960 -0.020 0.000 0.235 62 G HA3 -0.208 3.740 3.960 -0.020 0.000 0.235 62 G C -0.089 174.780 174.900 -0.051 0.000 1.018 62 G CA 0.204 45.224 45.100 -0.133 0.000 0.728 62 G HN 0.930 nan 8.290 nan 0.000 0.508 63 S N -0.651 115.097 115.700 0.079 0.000 2.472 63 S HA 0.933 5.391 4.470 -0.020 0.000 0.303 63 S C 0.641 175.368 174.600 0.211 0.000 1.099 63 S CA 0.848 59.134 58.200 0.144 0.000 1.077 63 S CB 1.734 64.972 63.200 0.064 0.000 1.031 63 S HN 1.927 nan 8.310 nan 0.000 0.487 64 G N 3.083 112.006 108.800 0.206 0.000 2.539 64 G HA2 0.407 4.354 3.960 -0.020 0.000 0.138 64 G HA3 0.407 4.354 3.960 -0.020 0.000 0.138 64 G C -1.709 173.114 174.900 -0.129 0.000 1.148 64 G CA -0.085 44.988 45.100 -0.045 0.000 1.057 64 G HN 0.976 nan 8.290 nan 0.000 0.511 65 I N -0.463 119.868 120.570 -0.398 0.000 2.841 65 I HA 0.591 4.749 4.170 -0.020 0.000 0.298 65 I C -1.277 174.573 176.117 -0.445 0.000 1.304 65 I CA -0.768 60.367 61.300 -0.275 0.000 1.019 65 I CB 1.952 39.863 38.000 -0.148 0.000 1.282 65 I HN 0.754 nan 8.210 nan 0.000 0.432 66 C N 5.023 124.170 119.300 -0.256 0.000 2.634 66 C HA 0.457 4.905 4.460 -0.020 0.000 0.313 66 C C 1.145 176.069 174.990 -0.110 0.000 1.198 66 C CA -0.798 58.086 59.018 -0.223 0.000 1.605 66 C CB 1.804 29.493 27.740 -0.085 0.000 2.196 66 C HN 0.829 nan 8.230 nan 0.000 0.486 67 K N 0.396 120.739 120.400 -0.094 0.000 2.228 67 K HA 0.018 4.325 4.320 -0.020 0.000 0.202 67 K C 0.793 177.385 176.600 -0.013 0.000 1.051 67 K CA 1.076 57.331 56.287 -0.052 0.000 0.960 67 K CB 0.073 32.540 32.500 -0.054 0.000 0.743 67 K HN 0.910 nan 8.250 nan 0.000 0.458 68 T N -3.521 111.043 114.554 0.017 0.000 2.876 68 T HA 0.502 4.840 4.350 -0.020 0.000 0.289 68 T C 0.685 175.459 174.700 0.125 0.000 1.014 68 T CA -0.226 61.906 62.100 0.053 0.000 0.986 68 T CB 1.943 70.843 68.868 0.053 0.000 1.021 68 T HN 0.272 nan 8.240 nan 0.000 0.458 69 G N 1.672 110.560 108.800 0.147 0.000 2.155 69 G HA2 -0.227 3.721 3.960 -0.020 0.000 0.257 69 G HA3 -0.227 3.721 3.960 -0.020 0.000 0.257 69 G C -0.074 175.064 174.900 0.396 0.000 0.983 69 G CA 0.159 45.448 45.100 0.314 0.000 0.676 69 G HN 1.108 nan 8.290 nan 0.000 0.528 70 D N 0.426 120.949 120.400 0.205 0.000 2.493 70 D HA 0.282 4.910 4.640 -0.020 0.000 0.240 70 D C 1.240 177.674 176.300 0.222 0.000 1.142 70 D CA 0.405 54.516 54.000 0.184 0.000 0.872 70 D CB 0.229 41.076 40.800 0.078 0.000 1.173 70 D HN 0.769 nan 8.370 nan 0.000 0.467 71 c N 2.442 121.198 118.600 0.259 0.000 2.376 71 c HA 0.767 5.325 4.570 -0.020 0.000 0.341 71 c C 1.227 175.407 174.090 0.149 0.000 1.106 71 c CA -0.359 56.116 56.329 0.244 0.000 1.631 71 c CB -0.473 42.252 42.510 0.358 0.000 1.649 71 c HN 0.738 nan 8.230 nan 0.000 0.456 72 G N 1.435 110.298 108.800 0.104 0.000 2.258 72 G HA2 0.208 4.155 3.960 -0.020 0.000 0.274 72 G HA3 0.208 4.155 3.960 -0.020 0.000 0.274 72 G C 1.205 176.153 174.900 0.079 0.000 1.021 72 G CA 0.777 45.919 45.100 0.071 0.000 0.798 72 G HN 2.696 nan 8.290 nan 0.000 0.507 73 G N -1.995 106.869 108.800 0.107 0.000 2.148 73 G HA2 -0.225 3.722 3.960 -0.020 0.000 0.254 73 G HA3 -0.225 3.722 3.960 -0.020 0.000 0.254 73 G C 0.348 175.379 174.900 0.219 0.000 0.981 73 G CA 0.653 45.834 45.100 0.134 0.000 0.670 73 G HN 1.361 nan 8.290 nan 0.000 0.528 74 L N -0.233 121.089 121.223 0.166 0.000 2.322 74 L HA 0.532 4.859 4.340 -0.020 0.000 0.279 74 L C 1.734 178.519 176.870 -0.142 0.000 1.036 74 L CA -1.072 53.793 54.840 0.042 0.000 0.807 74 L CB 1.305 43.362 42.059 -0.003 0.000 1.226 74 L HN 0.093 nan 8.230 nan 0.000 0.433 75 L N 2.619 123.455 121.223 -0.645 0.000 2.017 75 L HA -0.023 4.304 4.340 -0.020 0.000 0.208 75 L C 1.171 177.790 176.870 -0.419 0.000 1.073 75 L CA 1.690 55.883 54.840 -1.080 0.000 0.745 75 L CB -0.224 41.145 42.059 -1.149 0.000 0.894 75 L HN 0.478 nan 8.230 nan 0.000 0.432 76 R N 0.152 120.497 120.500 -0.260 0.000 2.391 76 R HA 0.244 4.571 4.340 -0.020 0.000 0.310 76 R C -0.578 175.687 176.300 -0.058 0.000 1.174 76 R CA -0.571 55.453 56.100 -0.127 0.000 1.118 76 R CB -0.117 30.125 30.300 -0.096 0.000 1.134 76 R HN 0.259 nan 8.270 nan 0.000 0.524 77 c N 2.499 121.081 118.600 -0.030 0.000 2.653 77 c HA 0.069 4.626 4.570 -0.020 0.000 0.421 77 c C 1.593 175.710 174.090 0.044 0.000 1.334 77 c CA -0.094 56.260 56.329 0.041 0.000 1.885 77 c CB 0.098 42.661 42.510 0.088 0.000 2.645 77 c HN 0.778 nan 8.230 nan 0.000 0.601 78 K N 1.296 121.720 120.400 0.041 0.000 2.380 78 K HA 0.171 4.478 4.320 -0.020 0.000 0.198 78 K C 0.671 177.247 176.600 -0.040 0.000 1.070 78 K CA 0.181 56.468 56.287 0.001 0.000 1.040 78 K CB 0.386 32.877 32.500 -0.015 0.000 0.903 78 K HN 0.578 nan 8.250 nan 0.000 0.549 79 R N 0.046 120.551 120.500 0.007 0.000 2.888 79 R HA 0.352 4.679 4.340 -0.020 0.000 0.264 79 R C -0.458 175.888 176.300 0.077 0.000 1.045 79 R CA -0.831 55.213 56.100 -0.095 0.000 0.962 79 R CB 0.466 30.736 30.300 -0.050 0.000 1.210 79 R HN -0.173 nan 8.270 nan 0.000 0.479 80 F N 0.054 120.020 119.950 0.026 0.000 2.485 80 F HA 0.326 4.840 4.527 -0.021 0.000 0.327 80 F C 1.598 177.285 175.800 -0.190 0.000 1.203 80 F CA 0.059 57.934 58.000 -0.209 0.000 1.295 80 F CB 0.140 38.947 39.000 -0.322 0.000 1.191 80 F HN 0.523 nan 8.300 nan 0.000 0.588 81 G N 0.435 109.026 108.800 -0.348 0.000 2.451 81 G HA2 0.417 4.365 3.960 -0.020 0.000 0.303 81 G HA3 0.417 4.365 3.960 -0.020 0.000 0.303 81 G C -0.745 174.061 174.900 -0.157 0.000 1.166 81 G CA -0.959 44.071 45.100 -0.118 0.000 0.884 81 G HN 0.616 nan 8.290 nan 0.000 0.514 82 R N 1.603 122.092 120.500 -0.019 0.000 2.401 82 R HA 0.215 4.542 4.340 -0.020 0.000 0.299 82 R C -2.198 174.063 176.300 -0.065 0.000 1.064 82 R CA -1.004 55.075 56.100 -0.035 0.000 1.000 82 R CB 0.418 30.722 30.300 0.006 0.000 0.973 82 R HN 0.212 nan 8.270 nan 0.000 0.438 83 P HA 0.028 nan 4.420 nan 0.000 0.269 83 P C -2.512 174.769 177.300 -0.032 0.000 1.217 83 P CA -0.832 62.222 63.100 -0.076 0.000 0.783 83 P CB 0.289 31.940 31.700 -0.082 0.000 0.898 84 P HA 0.180 nan 4.420 nan 0.000 0.285 84 P C -1.075 176.226 177.300 0.001 0.000 1.259 84 P CA -0.115 62.993 63.100 0.014 0.000 0.794 84 P CB 0.639 32.391 31.700 0.087 0.000 0.940 85 T N -1.525 113.005 114.554 -0.041 0.000 3.031 85 T HA 0.314 4.652 4.350 -0.020 0.000 0.305 85 T C -0.183 174.487 174.700 -0.049 0.000 0.985 85 T CA -0.617 61.447 62.100 -0.059 0.000 1.008 85 T CB 0.026 68.756 68.868 -0.230 0.000 1.005 85 T HN 0.192 nan 8.240 nan 0.000 0.444 86 T N 4.660 119.184 114.554 -0.050 0.000 2.888 86 T HA 0.403 4.741 4.350 -0.020 0.000 0.301 86 T C 0.084 174.826 174.700 0.070 0.000 1.001 86 T CA -0.345 61.746 62.100 -0.015 0.000 1.147 86 T CB 0.048 68.810 68.868 -0.175 0.000 0.931 86 T HN 0.540 nan 8.240 nan 0.000 0.541 87 L N 2.408 123.669 121.223 0.064 0.000 2.333 87 L HA 0.627 4.954 4.340 -0.020 0.000 0.280 87 L C 0.277 177.208 176.870 0.102 0.000 1.004 87 L CA -1.200 53.672 54.840 0.052 0.000 0.820 87 L CB 1.518 43.517 42.059 -0.099 0.000 1.247 87 L HN 0.694 nan 8.230 nan 0.000 0.416 88 A N 3.721 126.595 122.820 0.091 0.000 2.269 88 A HA 0.575 4.883 4.320 -0.020 0.000 0.302 88 A C -0.328 177.311 177.584 0.092 0.000 1.266 88 A CA -0.340 51.698 52.037 0.002 0.000 0.894 88 A CB 0.230 18.944 19.000 -0.478 0.000 1.147 88 A HN 0.761 nan 8.150 nan 0.000 0.537 89 E N 1.287 121.655 120.200 0.280 0.000 2.238 89 E HA 0.679 5.017 4.350 -0.020 0.000 0.267 89 E C -1.405 175.408 176.600 0.354 0.000 0.887 89 E CA -0.436 56.018 56.400 0.089 0.000 0.769 89 E CB 2.152 31.835 29.700 -0.028 0.000 1.187 89 E HN 0.642 nan 8.360 nan 0.000 0.416 90 F N -1.636 118.419 119.950 0.174 0.000 2.665 90 F HA 0.636 5.150 4.527 -0.021 0.000 0.308 90 F C -0.915 174.976 175.800 0.153 0.000 1.112 90 F CA -0.940 57.181 58.000 0.202 0.000 0.972 90 F CB 1.540 40.710 39.000 0.283 0.000 1.295 90 F HN 0.119 nan 8.300 nan 0.000 0.440 91 S N 2.772 118.673 115.700 0.336 0.000 2.594 91 S HA 0.764 5.222 4.470 -0.020 0.000 0.296 91 S C -0.993 173.811 174.600 0.339 0.000 1.124 91 S CA -0.694 57.670 58.200 0.273 0.000 1.011 91 S CB 1.389 64.699 63.200 0.184 0.000 1.016 91 S HN 0.629 nan 8.310 nan 0.000 0.485 92 L N 2.777 124.180 121.223 0.300 0.000 2.331 92 L HA 0.573 4.901 4.340 -0.020 0.000 0.275 92 L C 0.133 177.105 176.870 0.170 0.000 1.022 92 L CA -0.998 53.998 54.840 0.260 0.000 0.812 92 L CB 0.693 42.928 42.059 0.293 0.000 1.257 92 L HN 0.694 nan 8.230 nan 0.000 0.435 93 N N 1.880 120.658 118.700 0.132 0.000 2.714 93 N HA -0.162 4.566 4.740 -0.020 0.000 0.253 93 N C -0.725 174.811 175.510 0.043 0.000 1.024 93 N CA 0.493 53.588 53.050 0.075 0.000 0.726 93 N CB -0.637 37.880 38.487 0.051 0.000 0.908 93 N HN 0.616 nan 8.380 nan 0.000 0.542 94 Q N 0.310 120.184 119.800 0.123 0.000 2.430 94 Q HA 0.186 4.513 4.340 -0.020 0.000 0.245 94 Q C 0.138 176.247 176.000 0.183 0.000 1.021 94 Q CA -0.472 55.382 55.803 0.084 0.000 0.867 94 Q CB 0.028 28.924 28.738 0.264 0.000 1.210 94 Q HN 0.365 nan 8.270 nan 0.000 0.487 95 Y N 0.884 121.257 120.300 0.123 0.000 3.305 95 Y HA -0.328 4.208 4.550 -0.024 0.000 0.212 95 Y C 1.315 177.273 175.900 0.096 0.000 1.248 95 Y CA 0.865 59.024 58.100 0.099 0.000 1.359 95 Y CB -1.873 36.642 38.460 0.093 0.000 1.407 95 Y HN 0.933 nan 8.280 nan 0.000 0.572 96 G N -1.698 107.188 108.800 0.143 0.000 2.175 96 G HA2 -0.254 3.694 3.960 -0.020 0.000 0.244 96 G HA3 -0.254 3.694 3.960 -0.020 0.000 0.244 96 G C 0.133 175.069 174.900 0.060 0.000 0.982 96 G CA 0.218 45.374 45.100 0.094 0.000 0.641 96 G HN 0.263 nan 8.290 nan 0.000 0.527 97 K N 0.304 120.750 120.400 0.075 0.000 2.444 97 K HA 0.635 4.943 4.320 -0.020 0.000 0.252 97 K C -1.278 175.260 176.600 -0.103 0.000 0.993 97 K CA -0.792 55.452 56.287 -0.071 0.000 0.847 97 K CB 1.722 34.103 32.500 -0.199 0.000 1.340 97 K HN 0.076 nan 8.250 nan 0.000 0.446 98 D N 0.354 120.620 120.400 -0.223 0.000 2.228 98 D HA 0.427 5.055 4.640 -0.020 0.000 0.247 98 D C -0.861 175.179 176.300 -0.433 0.000 0.995 98 D CA -0.069 53.870 54.000 -0.101 0.000 0.903 98 D CB 0.819 41.679 40.800 0.101 0.000 1.205 98 D HN 0.223 nan 8.370 nan 0.000 0.459 99 Y N 0.287 120.666 120.300 0.132 0.000 2.373 99 Y HA 0.453 4.997 4.550 -0.011 0.000 0.336 99 Y C 0.019 175.983 175.900 0.107 0.000 0.979 99 Y CA -1.009 57.154 58.100 0.105 0.000 1.080 99 Y CB 1.416 39.939 38.460 0.105 0.000 1.190 99 Y HN 0.212 nan 8.280 nan 0.000 0.446 100 I N 0.201 120.860 120.570 0.148 0.000 2.828 100 I HA 0.954 5.111 4.170 -0.020 0.000 0.302 100 I C -1.526 174.683 176.117 0.153 0.000 1.101 100 I CA -0.825 60.517 61.300 0.070 0.000 1.031 100 I CB 2.693 40.400 38.000 -0.489 0.000 1.231 100 I HN 0.639 nan 8.210 nan 0.000 0.427 101 D N 3.497 124.073 120.400 0.294 0.000 2.639 101 D HA 0.588 5.216 4.640 -0.020 0.000 0.271 101 D C -1.322 175.234 176.300 0.427 0.000 1.254 101 D CA -0.633 53.569 54.000 0.337 0.000 0.810 101 D CB 1.724 42.799 40.800 0.457 0.000 1.351 101 D HN 0.614 nan 8.370 nan 0.000 0.427 102 I N 0.379 121.171 120.570 0.370 0.000 2.493 102 I HA 0.554 4.712 4.170 -0.020 0.000 0.298 102 I C -0.515 175.793 176.117 0.318 0.000 0.998 102 I CA -0.799 60.696 61.300 0.324 0.000 1.137 102 I CB 1.937 40.114 38.000 0.295 0.000 1.310 102 I HN 0.406 nan 8.210 nan 0.000 0.445 103 S N 3.432 119.261 115.700 0.215 0.000 2.521 103 S HA 0.430 4.888 4.470 -0.020 0.000 0.295 103 S C -0.192 174.469 174.600 0.102 0.000 1.098 103 S CA -0.660 57.642 58.200 0.171 0.000 0.999 103 S CB 1.091 64.295 63.200 0.007 0.000 1.034 103 S HN 0.690 nan 8.310 nan 0.000 0.483 104 N N 3.453 122.199 118.700 0.076 0.000 2.214 104 N HA 0.303 5.030 4.740 -0.020 0.000 0.214 104 N C 1.050 176.406 175.510 -0.257 0.000 1.132 104 N CA 0.033 53.044 53.050 -0.066 0.000 0.856 104 N CB 0.171 38.612 38.487 -0.077 0.000 1.020 104 N HN 0.577 nan 8.380 nan 0.000 0.509 105 I N 0.637 121.128 120.570 -0.133 0.000 2.454 105 I HA -0.187 3.970 4.170 -0.020 0.000 0.254 105 I C 1.271 177.289 176.117 -0.164 0.000 1.156 105 I CA 1.131 62.350 61.300 -0.134 0.000 1.433 105 I CB 0.114 38.058 38.000 -0.092 0.000 1.082 105 I HN 0.050 nan 8.210 nan 0.000 0.432 106 K N 1.453 121.749 120.400 -0.172 0.000 2.576 106 K HA 0.345 4.653 4.320 -0.020 0.000 0.209 106 K C 0.468 176.995 176.600 -0.123 0.000 1.049 106 K CA 0.313 56.505 56.287 -0.159 0.000 1.140 106 K CB 0.283 32.660 32.500 -0.205 0.000 0.871 106 K HN 0.352 nan 8.250 nan 0.000 0.479 107 G N 1.528 110.234 108.800 -0.158 0.000 2.725 107 G HA2 -0.270 3.678 3.960 -0.020 0.000 0.220 107 G HA3 -0.270 3.678 3.960 -0.020 0.000 0.220 107 G C -1.155 173.847 174.900 0.170 0.000 1.357 107 G CA -0.686 44.402 45.100 -0.020 0.000 0.866 107 G HN 0.225 nan 8.290 nan 0.000 0.548 108 F N 1.616 121.679 119.950 0.188 0.000 2.561 108 F HA 0.648 5.162 4.527 -0.022 0.000 0.313 108 F C 0.681 176.592 175.800 0.185 0.000 1.126 108 F CA -0.189 57.947 58.000 0.227 0.000 0.918 108 F CB 1.752 40.977 39.000 0.376 0.000 1.199 108 F HN 0.694 nan 8.300 nan 0.000 0.444 109 N N 3.037 121.605 118.700 -0.220 0.000 2.594 109 N HA 0.188 4.916 4.740 -0.020 0.000 0.237 109 N C -1.130 174.245 175.510 -0.225 0.000 1.057 109 N CA 0.373 53.376 53.050 -0.079 0.000 0.883 109 N CB 0.881 39.361 38.487 -0.011 0.000 1.538 109 N HN 0.238 nan 8.380 nan 0.000 0.451 110 V N 2.825 122.422 119.914 -0.528 0.000 2.709 110 V HA 0.517 4.625 4.120 -0.020 0.000 0.308 110 V C -2.532 173.330 176.094 -0.387 0.000 1.062 110 V CA -1.711 60.457 62.300 -0.220 0.000 0.901 110 V CB 2.758 34.556 31.823 -0.042 0.000 1.003 110 V HN 0.098 nan 8.190 nan 0.000 0.425 111 P HA 0.374 nan 4.420 nan 0.000 0.272 111 P C -1.070 176.383 177.300 0.256 0.000 1.223 111 P CA -0.240 63.040 63.100 0.299 0.000 0.784 111 P CB 0.909 32.862 31.700 0.421 0.000 0.923 112 M N -0.333 119.420 119.600 0.256 0.000 2.520 112 M HA 0.488 4.956 4.480 -0.020 0.000 0.280 112 M C -1.363 175.043 176.300 0.177 0.000 1.232 112 M CA -0.806 54.617 55.300 0.204 0.000 0.892 112 M CB 2.550 35.272 32.600 0.202 0.000 1.728 112 M HN 0.070 nan 8.290 nan 0.000 0.475 113 N N 1.508 120.280 118.700 0.121 0.000 2.321 113 N HA 0.556 5.284 4.740 -0.020 0.000 0.299 113 N C -2.273 173.355 175.510 0.196 0.000 1.048 113 N CA -0.231 52.904 53.050 0.143 0.000 0.836 113 N CB 2.035 40.580 38.487 0.097 0.000 1.269 113 N HN 0.709 nan 8.380 nan 0.000 0.486 114 F N 2.579 122.559 119.950 0.049 0.000 2.500 114 F HA 0.483 5.004 4.527 -0.010 0.000 0.349 114 F C -1.187 174.655 175.800 0.071 0.000 1.127 114 F CA -0.908 57.124 58.000 0.054 0.000 0.998 114 F CB 0.573 39.624 39.000 0.085 0.000 1.237 114 F HN 0.205 nan 8.300 nan 0.000 0.439 115 S N 6.999 122.845 115.700 0.243 0.000 2.548 115 S HA 0.636 5.093 4.470 -0.020 0.000 0.286 115 S C -2.823 171.826 174.600 0.082 0.000 1.098 115 S CA -1.319 56.920 58.200 0.065 0.000 0.930 115 S CB 2.791 66.017 63.200 0.043 0.000 1.070 115 S HN 0.411 nan 8.310 nan 0.000 0.480 116 P HA 0.162 nan 4.420 nan 0.000 0.272 116 P C 0.331 177.505 177.300 -0.211 0.000 1.223 116 P CA -0.175 62.778 63.100 -0.245 0.000 0.784 116 P CB 0.433 31.969 31.700 -0.274 0.000 0.923 117 T N -2.734 111.641 114.554 -0.299 0.000 3.069 117 T HA 0.144 4.482 4.350 -0.020 0.000 0.252 117 T C 0.716 175.291 174.700 -0.208 0.000 1.053 117 T CA 0.058 62.035 62.100 -0.205 0.000 0.964 117 T CB -0.632 68.125 68.868 -0.186 0.000 1.005 117 T HN 0.565 nan 8.240 nan 0.000 0.532 118 T N -0.676 113.719 114.554 -0.265 0.000 2.910 118 T HA 0.663 5.001 4.350 -0.020 0.000 0.287 118 T C -0.252 174.336 174.700 -0.188 0.000 1.050 118 T CA -1.220 60.749 62.100 -0.219 0.000 1.011 118 T CB 1.907 70.621 68.868 -0.258 0.000 1.195 118 T HN 0.153 nan 8.240 nan 0.000 0.540 119 R N -0.510 119.904 120.500 -0.143 0.000 2.615 119 R HA 0.519 4.846 4.340 -0.020 0.000 0.270 119 R C 1.286 177.519 176.300 -0.112 0.000 1.081 119 R CA 0.602 56.635 56.100 -0.111 0.000 1.154 119 R CB 0.255 30.504 30.300 -0.085 0.000 1.063 119 R HN 1.182 nan 8.270 nan 0.000 0.519 120 G N -0.485 108.262 108.800 -0.088 0.000 2.184 120 G HA2 -0.227 3.721 3.960 -0.020 0.000 0.206 120 G HA3 -0.227 3.721 3.960 -0.020 0.000 0.206 120 G C -0.173 174.683 174.900 -0.073 0.000 0.995 120 G CA -0.282 44.772 45.100 -0.077 0.000 0.651 120 G HN 0.864 nan 8.290 nan 0.000 0.511 121 c N -1.254 117.299 118.600 -0.077 0.000 3.306 121 c HA 0.885 5.443 4.570 -0.020 0.000 0.335 121 c C 0.035 174.088 174.090 -0.061 0.000 1.382 121 c CA -0.684 55.606 56.329 -0.065 0.000 1.254 121 c CB 1.044 43.511 42.510 -0.071 0.000 1.555 121 c HN 1.178 nan 8.230 nan 0.000 0.463 122 R N 1.467 121.938 120.500 -0.047 0.000 2.607 122 R HA 0.780 5.107 4.340 -0.020 0.000 0.261 122 R C 0.262 176.534 176.300 -0.047 0.000 1.051 122 R CA 0.257 56.334 56.100 -0.039 0.000 1.110 122 R CB 0.647 30.933 30.300 -0.023 0.000 1.158 122 R HN 1.277 nan 8.270 nan 0.000 0.543 123 G N 0.123 108.903 108.800 -0.032 0.000 2.522 123 G HA2 0.481 4.428 3.960 -0.020 0.000 0.304 123 G HA3 0.481 4.428 3.960 -0.020 0.000 0.304 123 G C -1.021 173.879 174.900 -0.001 0.000 1.210 123 G CA -0.903 44.179 45.100 -0.029 0.000 0.960 123 G HN 0.362 nan 8.290 nan 0.000 0.497 124 V N -0.364 119.567 119.914 0.029 0.000 2.769 124 V HA 0.756 4.864 4.120 -0.020 0.000 0.312 124 V C 0.018 176.192 176.094 0.133 0.000 1.061 124 V CA -0.863 61.484 62.300 0.079 0.000 0.931 124 V CB 1.925 33.810 31.823 0.103 0.000 1.010 124 V HN 0.860 nan 8.190 nan 0.000 0.433 125 R N 1.801 122.378 120.500 0.128 0.000 2.626 125 R HA 0.680 5.007 4.340 -0.020 0.000 0.274 125 R C -1.845 174.552 176.300 0.161 0.000 1.031 125 R CA -0.387 55.801 56.100 0.147 0.000 0.898 125 R CB 1.870 32.237 30.300 0.113 0.000 1.222 125 R HN 0.797 nan 8.270 nan 0.000 0.455 126 c N 4.039 122.766 118.600 0.212 0.000 2.801 126 c HA 0.720 5.277 4.570 -0.020 0.000 0.296 126 c C 0.288 174.572 174.090 0.322 0.000 1.054 126 c CA 0.027 56.510 56.329 0.255 0.000 1.442 126 c CB 0.176 42.886 42.510 0.332 0.000 1.860 126 c HN 0.873 nan 8.230 nan 0.000 0.459 127 A N 3.469 126.425 122.820 0.226 0.000 2.545 127 A HA 0.719 5.027 4.320 -0.020 0.000 0.263 127 A C 1.048 178.739 177.584 0.178 0.000 1.202 127 A CA 0.636 52.813 52.037 0.232 0.000 0.959 127 A CB -0.108 18.993 19.000 0.167 0.000 1.124 127 A HN 1.244 nan 8.150 nan 0.000 0.543 128 A N 0.076 122.953 122.820 0.094 0.000 2.386 128 A HA 0.396 4.703 4.320 -0.020 0.000 0.246 128 A C 0.123 177.691 177.584 -0.026 0.000 1.089 128 A CA 0.095 52.136 52.037 0.006 0.000 0.790 128 A CB 0.046 19.001 19.000 -0.076 0.000 1.042 128 A HN 0.168 nan 8.150 nan 0.000 0.497 129 D N 1.034 121.421 120.400 -0.021 0.000 2.688 129 D HA 0.204 4.832 4.640 -0.020 0.000 0.228 129 D C 0.948 177.195 176.300 -0.089 0.000 1.116 129 D CA 0.070 54.073 54.000 0.005 0.000 1.023 129 D CB -0.651 40.179 40.800 0.050 0.000 1.100 129 D HN 0.421 nan 8.370 nan 0.000 0.487 130 I N 0.592 120.943 120.570 -0.366 0.000 2.286 130 I HA -0.253 3.905 4.170 -0.020 0.000 0.248 130 I C 2.114 178.195 176.117 -0.060 0.000 1.115 130 I CA 0.510 61.572 61.300 -0.396 0.000 1.392 130 I CB 0.185 37.532 38.000 -1.088 0.000 1.065 130 I HN 0.189 nan 8.210 nan 0.000 0.418 131 V N 0.822 120.765 119.914 0.048 0.000 2.307 131 V HA -0.203 3.904 4.120 -0.020 0.000 0.245 131 V C 2.587 178.726 176.094 0.075 0.000 1.045 131 V CA 2.138 64.528 62.300 0.149 0.000 1.024 131 V CB -1.428 30.535 31.823 0.232 0.000 0.651 131 V HN 0.560 nan 8.190 nan 0.000 0.449 132 G N -0.895 107.946 108.800 0.070 0.000 2.422 132 G HA2 -0.199 3.749 3.960 -0.020 0.000 0.218 132 G HA3 -0.199 3.749 3.960 -0.020 0.000 0.218 132 G C 1.406 176.322 174.900 0.026 0.000 1.146 132 G CA 0.454 45.582 45.100 0.046 0.000 0.769 132 G HN 0.495 nan 8.290 nan 0.000 0.547 133 Q N -0.598 119.231 119.800 0.049 0.000 2.360 133 Q HA 0.108 4.436 4.340 -0.020 0.000 0.202 133 Q C 0.952 176.903 176.000 -0.082 0.000 0.915 133 Q CA -0.369 55.471 55.803 0.061 0.000 0.943 133 Q CB -0.297 28.547 28.738 0.176 0.000 1.064 133 Q HN 0.386 nan 8.270 nan 0.000 0.511 134 c N 3.662 122.174 118.600 -0.147 0.000 2.538 134 c HA 0.080 4.638 4.570 -0.020 0.000 0.408 134 c C -1.895 171.887 174.090 -0.514 0.000 1.421 134 c CA -1.084 54.968 56.329 -0.462 0.000 1.642 134 c CB -0.120 42.284 42.510 -0.177 0.000 2.553 134 c HN 0.193 nan 8.230 nan 0.000 0.604 135 P HA 0.105 nan 4.420 nan 0.000 0.265 135 P C 0.310 177.497 177.300 -0.188 0.000 1.187 135 P CA 0.697 63.573 63.100 -0.372 0.000 0.766 135 P CB 0.472 32.007 31.700 -0.276 0.000 0.820 136 A N 4.603 127.363 122.820 -0.099 0.000 1.917 136 A HA -0.267 4.040 4.320 -0.020 0.000 0.219 136 A C 1.768 179.328 177.584 -0.040 0.000 1.182 136 A CA 1.750 53.754 52.037 -0.056 0.000 0.633 136 A CB -0.962 18.024 19.000 -0.025 0.000 0.819 136 A HN 0.552 nan 8.150 nan 0.000 0.448 137 K N -0.683 119.723 120.400 0.010 0.000 2.362 137 K HA 0.104 4.412 4.320 -0.020 0.000 0.200 137 K C 1.282 177.810 176.600 -0.120 0.000 1.046 137 K CA 0.749 57.048 56.287 0.021 0.000 0.952 137 K CB -0.169 32.468 32.500 0.229 0.000 0.753 137 K HN 0.497 nan 8.250 nan 0.000 0.466 138 L N 0.480 121.612 121.223 -0.152 0.000 2.585 138 L HA 0.072 4.399 4.340 -0.020 0.000 0.226 138 L C 0.146 176.951 176.870 -0.109 0.000 1.113 138 L CA -0.017 54.712 54.840 -0.186 0.000 0.876 138 L CB 0.078 42.032 42.059 -0.176 0.000 1.072 138 L HN -0.022 nan 8.230 nan 0.000 0.468 139 K N 1.832 122.175 120.400 -0.095 0.000 2.451 139 K HA 0.242 4.550 4.320 -0.020 0.000 0.280 139 K C 0.224 176.793 176.600 -0.051 0.000 1.020 139 K CA -0.255 55.999 56.287 -0.056 0.000 1.008 139 K CB 0.852 33.321 32.500 -0.052 0.000 0.917 139 K HN 0.042 nan 8.250 nan 0.000 0.478 140 A N 5.405 128.211 122.820 -0.023 0.000 2.276 140 A HA 0.276 4.584 4.320 -0.020 0.000 0.300 140 A C -1.766 175.800 177.584 -0.029 0.000 1.235 140 A CA -1.507 50.511 52.037 -0.032 0.000 0.867 140 A CB 0.428 19.422 19.000 -0.010 0.000 1.137 140 A HN 0.522 nan 8.150 nan 0.000 0.527 141 P HA -0.091 nan 4.420 nan 0.000 0.219 141 P C 1.472 178.754 177.300 -0.030 0.000 1.146 141 P CA 1.648 64.728 63.100 -0.034 0.000 0.808 141 P CB 0.310 31.987 31.700 -0.038 0.000 0.779 142 G N -1.469 107.312 108.800 -0.031 0.000 2.744 142 G HA2 0.358 4.306 3.960 -0.020 0.000 0.211 142 G HA3 0.358 4.306 3.960 -0.020 0.000 0.211 142 G C 0.529 175.415 174.900 -0.024 0.000 1.143 142 G CA 0.431 45.513 45.100 -0.031 0.000 0.788 142 G HN 0.573 nan 8.290 nan 0.000 0.534 143 G N -2.100 106.692 108.800 -0.013 0.000 2.697 143 G HA2 0.543 4.491 3.960 -0.020 0.000 0.684 143 G HA3 0.543 4.491 3.960 -0.020 0.000 0.684 143 G C 0.194 175.111 174.900 0.029 0.000 1.274 143 G CA -0.028 45.071 45.100 -0.002 0.000 0.806 143 G HN 2.018 nan 8.290 nan 0.000 0.644 144 G N -1.217 107.622 108.800 0.064 0.000 2.660 144 G HA2 0.296 4.244 3.960 -0.020 0.000 0.247 144 G HA3 0.296 4.244 3.960 -0.020 0.000 0.247 144 G C 0.187 175.176 174.900 0.149 0.000 1.328 144 G CA 0.474 45.656 45.100 0.138 0.000 0.884 144 G HN 2.481 nan 8.290 nan 0.000 0.531 145 c N 1.653 120.402 118.600 0.247 0.000 2.321 145 c HA 0.645 5.203 4.570 -0.020 0.000 0.323 145 c C 0.294 174.568 174.090 0.306 0.000 1.191 145 c CA -1.316 55.160 56.329 0.246 0.000 1.455 145 c CB -0.793 41.899 42.510 0.303 0.000 2.083 145 c HN 0.699 nan 8.230 nan 0.000 0.442 146 N N 3.756 122.548 118.700 0.155 0.000 2.479 146 N HA 0.136 4.864 4.740 -0.020 0.000 0.257 146 N C -0.036 175.577 175.510 0.172 0.000 1.232 146 N CA 0.355 53.460 53.050 0.091 0.000 0.920 146 N CB 0.886 39.345 38.487 -0.046 0.000 1.105 146 N HN 0.786 nan 8.380 nan 0.000 0.444 147 D N -0.458 119.958 120.400 0.027 0.000 2.357 147 D HA 0.082 4.710 4.640 -0.020 0.000 0.242 147 D C 0.523 176.766 176.300 -0.097 0.000 1.153 147 D CA -0.477 53.491 54.000 -0.054 0.000 0.918 147 D CB 0.866 41.567 40.800 -0.165 0.000 1.181 147 D HN 0.410 nan 8.370 nan 0.000 0.435 148 A N 1.224 123.957 122.820 -0.145 0.000 2.014 148 A HA -0.118 4.190 4.320 -0.020 0.000 0.218 148 A C 2.365 179.872 177.584 -0.128 0.000 1.163 148 A CA 1.136 52.955 52.037 -0.363 0.000 0.652 148 A CB -0.977 17.502 19.000 -0.869 0.000 0.808 148 A HN 0.779 nan 8.150 nan 0.000 0.449 149 c N -0.932 117.682 118.600 0.022 0.000 2.432 149 c HA -0.109 4.449 4.570 -0.020 0.000 0.277 149 c C 2.860 176.980 174.090 0.050 0.000 1.249 149 c CA 2.094 58.506 56.329 0.140 0.000 1.725 149 c CB -1.456 41.127 42.510 0.121 0.000 2.028 149 c HN 0.581 nan 8.230 nan 0.000 0.477 150 T N 0.616 115.150 114.554 -0.033 0.000 2.699 150 T HA -0.170 4.168 4.350 -0.020 0.000 0.268 150 T C 1.746 176.367 174.700 -0.133 0.000 1.036 150 T CA 2.148 64.205 62.100 -0.071 0.000 1.147 150 T CB -0.321 68.495 68.868 -0.086 0.000 0.862 150 T HN 0.486 nan 8.240 nan 0.000 0.446 151 V N -0.213 119.552 119.914 -0.248 0.000 2.346 151 V HA 0.006 4.114 4.120 -0.020 0.000 0.244 151 V C 1.810 177.581 176.094 -0.538 0.000 1.037 151 V CA 1.549 63.532 62.300 -0.529 0.000 1.029 151 V CB -0.464 30.814 31.823 -0.907 0.000 0.663 151 V HN 0.417 nan 8.190 nan 0.000 0.454 152 F N -1.516 118.446 119.950 0.020 0.000 2.727 152 F HA 0.317 4.831 4.527 -0.021 0.000 0.302 152 F C 1.095 176.981 175.800 0.143 0.000 1.107 152 F CA -0.424 57.650 58.000 0.124 0.000 1.277 152 F CB 0.105 39.275 39.000 0.285 0.000 1.079 152 F HN -0.022 nan 8.300 nan 0.000 0.594 153 Q N 1.471 121.437 119.800 0.277 0.000 2.463 153 Q HA -0.174 4.154 4.340 -0.020 0.000 0.299 153 Q C 0.145 176.249 176.000 0.174 0.000 1.353 153 Q CA 1.140 57.048 55.803 0.176 0.000 0.828 153 Q CB -2.479 26.320 28.738 0.102 0.000 1.157 153 Q HN 0.518 nan 8.270 nan 0.000 0.436 154 T N -5.034 109.652 114.554 0.219 0.000 2.945 154 T HA 0.508 4.846 4.350 -0.020 0.000 0.286 154 T C 1.088 175.818 174.700 0.050 0.000 1.025 154 T CA -0.010 62.141 62.100 0.084 0.000 1.039 154 T CB 2.123 70.961 68.868 -0.049 0.000 1.068 154 T HN 0.057 nan 8.240 nan 0.000 0.497 155 S N 0.057 115.760 115.700 0.005 0.000 2.383 155 S HA -0.165 4.293 4.470 -0.020 0.000 0.229 155 S C 1.839 176.436 174.600 -0.006 0.000 1.030 155 S CA 1.855 60.059 58.200 0.007 0.000 1.002 155 S CB -0.649 62.547 63.200 -0.005 0.000 0.829 155 S HN 0.870 nan 8.310 nan 0.000 0.467 156 E N -0.138 120.005 120.200 -0.095 0.000 2.072 156 E HA -0.094 4.243 4.350 -0.020 0.000 0.191 156 E C 1.588 178.171 176.600 -0.028 0.000 0.985 156 E CA 1.564 57.886 56.400 -0.131 0.000 0.801 156 E CB -0.393 29.127 29.700 -0.301 0.000 0.750 156 E HN 0.692 nan 8.360 nan 0.000 0.452 157 Y N -0.943 119.414 120.300 0.095 0.000 2.337 157 Y HA -0.028 4.510 4.550 -0.021 0.000 0.293 157 Y C 2.345 178.316 175.900 0.117 0.000 1.123 157 Y CA 0.524 58.701 58.100 0.127 0.000 1.201 157 Y CB -0.451 38.111 38.460 0.169 0.000 1.011 157 Y HN 0.187 nan 8.280 nan 0.000 0.545 158 c N -2.168 116.572 118.600 0.233 0.000 2.696 158 c HA 0.184 4.741 4.570 -0.020 0.000 0.264 158 c C 1.637 175.794 174.090 0.112 0.000 1.288 158 c CA -0.291 56.129 56.329 0.150 0.000 1.717 158 c CB -1.498 41.080 42.510 0.113 0.000 1.893 158 c HN 0.745 nan 8.230 nan 0.000 0.577 159 C N 1.833 121.205 119.300 0.121 0.000 4.365 159 C HA -0.225 4.223 4.460 -0.020 0.000 0.299 159 C C 1.687 176.714 174.990 0.061 0.000 1.409 159 C CA 1.003 60.082 59.018 0.101 0.000 2.007 159 C CB -2.826 24.989 27.740 0.126 0.000 1.264 159 C HN 0.748 nan 8.230 nan 0.000 0.777 160 T N 0.620 115.204 114.554 0.050 0.000 2.699 160 T HA -0.213 4.125 4.350 -0.020 0.000 0.268 160 T C 1.682 176.397 174.700 0.025 0.000 1.036 160 T CA 2.581 64.702 62.100 0.034 0.000 1.147 160 T CB -0.287 68.599 68.868 0.030 0.000 0.862 160 T HN 1.039 nan 8.240 nan 0.000 0.446 161 T N -1.409 113.160 114.554 0.026 0.000 3.107 161 T HA 0.403 4.740 4.350 -0.020 0.000 0.249 161 T C 1.690 176.404 174.700 0.023 0.000 1.096 161 T CA 0.670 62.783 62.100 0.020 0.000 1.012 161 T CB -0.098 68.780 68.868 0.016 0.000 0.977 161 T HN 0.560 nan 8.240 nan 0.000 0.527 162 G N 1.729 110.548 108.800 0.032 0.000 2.143 162 G HA2 -0.252 3.696 3.960 -0.020 0.000 0.248 162 G HA3 -0.252 3.696 3.960 -0.020 0.000 0.248 162 G C 0.386 175.313 174.900 0.045 0.000 0.991 162 G CA 0.359 45.479 45.100 0.034 0.000 0.689 162 G HN 0.597 nan 8.290 nan 0.000 0.522 163 K N -0.329 120.102 120.400 0.051 0.000 2.536 163 K HA 0.277 4.585 4.320 -0.020 0.000 0.203 163 K C 1.328 177.973 176.600 0.075 0.000 1.063 163 K CA 0.078 56.398 56.287 0.055 0.000 1.063 163 K CB 0.268 32.788 32.500 0.034 0.000 0.843 163 K HN 0.630 nan 8.250 nan 0.000 0.521 164 C N -0.385 118.982 119.300 0.111 0.000 2.656 164 C HA 0.704 5.152 4.460 -0.020 0.000 0.391 164 C C 1.170 176.255 174.990 0.160 0.000 1.300 164 C CA -0.902 58.188 59.018 0.120 0.000 2.302 164 C CB 0.131 27.974 27.740 0.171 0.000 2.655 164 C HN 0.395 nan 8.230 nan 0.000 0.656 165 G N 1.048 109.871 108.800 0.039 0.000 2.601 165 G HA2 0.769 4.717 3.960 -0.020 0.000 0.317 165 G HA3 0.769 4.717 3.960 -0.020 0.000 0.317 165 G C -2.766 171.874 174.900 -0.433 0.000 1.246 165 G CA -1.212 43.862 45.100 -0.043 0.000 1.012 165 G HN 0.761 nan 8.290 nan 0.000 0.494 166 P HA 0.230 nan 4.420 nan 0.000 0.270 166 P C -0.073 177.054 177.300 -0.289 0.000 1.223 166 P CA 0.152 62.816 63.100 -0.727 0.000 0.785 166 P CB 1.094 32.603 31.700 -0.319 0.000 0.923 167 T N -3.654 110.807 114.554 -0.154 0.000 2.838 167 T HA 0.252 4.590 4.350 -0.020 0.000 0.292 167 T C 1.027 175.731 174.700 0.008 0.000 1.113 167 T CA -0.668 61.435 62.100 0.005 0.000 1.008 167 T CB 1.568 70.580 68.868 0.240 0.000 1.259 167 T HN 0.421 nan 8.240 nan 0.000 0.520 168 E N -0.461 119.698 120.200 -0.069 0.000 2.085 168 E HA -0.197 4.141 4.350 -0.020 0.000 0.194 168 E C 1.112 177.683 176.600 -0.048 0.000 0.994 168 E CA 1.610 57.927 56.400 -0.138 0.000 0.801 168 E CB -0.253 29.257 29.700 -0.316 0.000 0.743 168 E HN 0.709 nan 8.360 nan 0.000 0.453 169 Y N 0.667 121.041 120.300 0.124 0.000 2.163 169 Y HA -0.180 4.358 4.550 -0.021 0.000 0.288 169 Y C 2.949 179.056 175.900 0.346 0.000 1.136 169 Y CA 1.339 59.547 58.100 0.180 0.000 1.147 169 Y CB -0.934 37.568 38.460 0.070 0.000 0.987 169 Y HN 0.181 nan 8.280 nan 0.000 0.509 170 S N 0.388 116.336 115.700 0.414 0.000 2.382 170 S HA -0.211 4.247 4.470 -0.020 0.000 0.228 170 S C 1.993 176.797 174.600 0.339 0.000 1.027 170 S CA 1.177 59.617 58.200 0.401 0.000 0.991 170 S CB -0.482 62.853 63.200 0.226 0.000 0.823 170 S HN 0.424 nan 8.310 nan 0.000 0.469 171 R N -0.309 120.317 120.500 0.211 0.000 2.148 171 R HA 0.055 4.383 4.340 -0.020 0.000 0.227 171 R C 2.075 178.455 176.300 0.133 0.000 1.103 171 R CA 1.257 57.441 56.100 0.141 0.000 0.983 171 R CB -0.499 29.845 30.300 0.074 0.000 0.874 171 R HN 0.598 nan 8.270 nan 0.000 0.451 172 F N 0.791 120.776 119.950 0.057 0.000 2.075 172 F HA -0.199 4.317 4.527 -0.019 0.000 0.297 172 F C 1.587 177.341 175.800 -0.078 0.000 1.113 172 F CA 1.426 59.391 58.000 -0.058 0.000 1.218 172 F CB -0.479 38.432 39.000 -0.149 0.000 0.984 172 F HN -0.172 nan 8.300 nan 0.000 0.472 173 F N 0.760 120.554 119.950 -0.259 0.000 2.171 173 F HA -0.134 4.380 4.527 -0.021 0.000 0.300 173 F C 2.410 178.075 175.800 -0.224 0.000 1.090 173 F CA 1.785 59.586 58.000 -0.332 0.000 1.293 173 F CB -0.815 38.193 39.000 0.013 0.000 1.013 173 F HN -0.052 nan 8.300 nan 0.000 0.486 174 K N 0.648 121.104 120.400 0.092 0.000 2.097 174 K HA -0.119 4.188 4.320 -0.020 0.000 0.205 174 K C 2.171 178.754 176.600 -0.029 0.000 1.050 174 K CA 1.029 57.351 56.287 0.058 0.000 0.938 174 K CB -0.231 32.334 32.500 0.108 0.000 0.718 174 K HN 0.079 nan 8.250 nan 0.000 0.442 175 R N -0.181 120.268 120.500 -0.085 0.000 2.073 175 R HA -0.044 4.284 4.340 -0.020 0.000 0.234 175 R C 1.855 178.067 176.300 -0.146 0.000 1.134 175 R CA 1.255 57.298 56.100 -0.096 0.000 0.952 175 R CB -0.189 30.060 30.300 -0.084 0.000 0.850 175 R HN 0.157 nan 8.270 nan 0.000 0.433 176 L N -0.159 120.890 121.223 -0.291 0.000 2.109 176 L HA -0.061 4.266 4.340 -0.020 0.000 0.207 176 L C 0.568 177.349 176.870 -0.149 0.000 1.086 176 L CA 0.943 55.615 54.840 -0.281 0.000 0.760 176 L CB -0.110 41.630 42.059 -0.531 0.000 0.910 176 L HN 0.333 nan 8.230 nan 0.000 0.437 177 c N 0.010 118.549 118.600 -0.102 0.000 3.164 177 c HA 0.264 4.821 4.570 -0.020 0.000 0.250 177 c C -1.106 172.994 174.090 0.016 0.000 1.151 177 c CA -0.791 55.535 56.329 -0.004 0.000 1.449 177 c CB 0.850 43.399 42.510 0.064 0.000 1.825 177 c HN 0.131 nan 8.230 nan 0.000 0.478 178 P HA -0.117 nan 4.420 nan 0.000 0.219 178 P C 0.844 178.139 177.300 -0.009 0.000 1.146 178 P CA 1.479 64.578 63.100 -0.002 0.000 0.808 178 P CB 0.263 31.959 31.700 -0.006 0.000 0.779 179 D N -1.282 119.125 120.400 0.011 0.000 2.325 179 D HA 0.224 4.852 4.640 -0.020 0.000 0.225 179 D C 0.000 176.315 176.300 0.024 0.000 1.096 179 D CA -0.151 53.853 54.000 0.007 0.000 0.844 179 D CB -0.240 40.581 40.800 0.035 0.000 0.925 179 D HN -0.011 nan 8.370 nan 0.000 0.513 180 A N -0.386 122.458 122.820 0.040 0.000 2.401 180 A HA 0.561 4.868 4.320 -0.020 0.000 0.310 180 A C -0.753 176.863 177.584 0.054 0.000 1.075 180 A CA -0.675 51.426 52.037 0.107 0.000 0.746 180 A CB 0.575 19.688 19.000 0.188 0.000 1.277 180 A HN 0.047 nan 8.150 nan 0.000 0.425 181 F N 1.554 121.531 119.950 0.045 0.000 2.578 181 F HA 0.157 4.671 4.527 -0.022 0.000 0.376 181 F C 1.809 177.623 175.800 0.024 0.000 1.085 181 F CA 1.426 59.430 58.000 0.006 0.000 1.260 181 F CB 1.029 40.007 39.000 -0.036 0.000 1.095 181 F HN 0.635 nan 8.300 nan 0.000 0.573 182 S N 2.519 118.352 115.700 0.221 0.000 2.505 182 S HA 0.203 4.661 4.470 -0.020 0.000 0.216 182 S C -0.435 174.363 174.600 0.330 0.000 1.018 182 S CA 0.009 58.357 58.200 0.246 0.000 0.911 182 S CB -0.173 63.220 63.200 0.322 0.000 0.818 182 S HN 0.639 nan 8.310 nan 0.000 0.497 183 Y N -2.954 117.434 120.300 0.147 0.000 2.750 183 Y HA 0.673 5.212 4.550 -0.019 0.000 0.335 183 Y C 0.514 176.505 175.900 0.151 0.000 1.252 183 Y CA -1.493 56.683 58.100 0.127 0.000 1.064 183 Y CB 0.578 39.127 38.460 0.149 0.000 1.321 183 Y HN -0.263 nan 8.280 nan 0.000 0.451 184 V N 1.196 121.138 119.914 0.047 0.000 2.343 184 V HA -0.222 3.886 4.120 -0.020 0.000 0.247 184 V C 1.532 177.514 176.094 -0.186 0.000 1.051 184 V CA 2.257 64.519 62.300 -0.062 0.000 1.036 184 V CB -0.535 31.299 31.823 0.018 0.000 0.654 184 V HN 0.759 nan 8.190 nan 0.000 0.451 185 L N -0.034 120.948 121.223 -0.402 0.000 2.791 185 L HA 0.254 4.582 4.340 -0.020 0.000 0.239 185 L C 0.427 176.915 176.870 -0.637 0.000 1.203 185 L CA -0.326 54.315 54.840 -0.331 0.000 1.002 185 L CB -0.181 41.874 42.059 -0.006 0.000 1.295 185 L HN 0.250 nan 8.230 nan 0.000 0.504 186 D N 2.017 121.837 120.400 -0.967 0.000 2.400 186 D HA -0.070 4.558 4.640 -0.020 0.000 0.238 186 D C 0.372 176.545 176.300 -0.211 0.000 1.157 186 D CA 0.163 53.807 54.000 -0.593 0.000 0.889 186 D CB 0.842 41.435 40.800 -0.344 0.000 1.199 186 D HN -0.032 nan 8.370 nan 0.000 0.436 187 K N 3.280 123.606 120.400 -0.123 0.000 2.453 187 K HA 0.063 4.371 4.320 -0.020 0.000 0.280 187 K C -2.239 174.219 176.600 -0.236 0.000 1.045 187 K CA -0.938 55.288 56.287 -0.103 0.000 1.059 187 K CB 0.242 32.709 32.500 -0.055 0.000 0.901 187 K HN 0.193 nan 8.250 nan 0.000 0.475 188 P HA -0.016 nan 4.420 nan 0.000 0.268 188 P C -0.463 176.631 177.300 -0.343 0.000 1.205 188 P CA -0.020 62.910 63.100 -0.283 0.000 0.771 188 P CB 0.771 32.521 31.700 0.082 0.000 0.858 189 T N -2.442 111.771 114.554 -0.569 0.000 3.266 189 T HA 0.162 4.500 4.350 -0.020 0.000 0.278 189 T C 0.244 174.933 174.700 -0.018 0.000 1.010 189 T CA -0.397 61.546 62.100 -0.262 0.000 0.909 189 T CB -0.894 67.790 68.868 -0.306 0.000 1.122 189 T HN 0.154 nan 8.240 nan 0.000 0.536 190 T N 2.429 117.056 114.554 0.122 0.000 2.884 190 T HA 0.442 4.780 4.350 -0.020 0.000 0.298 190 T C 0.139 174.933 174.700 0.156 0.000 0.998 190 T CA -0.289 61.952 62.100 0.234 0.000 1.124 190 T CB 1.244 70.301 68.868 0.314 0.000 0.931 190 T HN 0.180 nan 8.240 nan 0.000 0.531 191 V N 3.759 123.748 119.914 0.125 0.000 2.435 191 V HA 0.322 4.430 4.120 -0.020 0.000 0.290 191 V C 0.554 176.673 176.094 0.043 0.000 1.030 191 V CA -0.781 61.554 62.300 0.059 0.000 0.881 191 V CB 1.806 33.625 31.823 -0.006 0.000 0.983 191 V HN 0.962 nan 8.190 nan 0.000 0.445 192 T N 4.148 118.701 114.554 -0.003 0.000 2.743 192 T HA 0.371 4.709 4.350 -0.020 0.000 0.293 192 T C -0.167 174.431 174.700 -0.170 0.000 0.945 192 T CA -0.151 61.837 62.100 -0.188 0.000 1.030 192 T CB 0.398 69.203 68.868 -0.105 0.000 0.912 192 T HN 0.729 nan 8.240 nan 0.000 0.483 193 c N 4.966 123.435 118.600 -0.218 0.000 2.562 193 c HA 0.589 5.146 4.570 -0.020 0.000 0.332 193 c C -2.190 171.815 174.090 -0.142 0.000 1.201 193 c CA -1.878 54.374 56.329 -0.128 0.000 1.803 193 c CB 1.372 43.858 42.510 -0.039 0.000 2.328 193 c HN 0.599 nan 8.230 nan 0.000 0.500 194 P HA 0.133 nan 4.420 nan 0.000 0.266 194 P C 0.040 177.294 177.300 -0.076 0.000 1.193 194 P CA 0.626 63.671 63.100 -0.092 0.000 0.770 194 P CB 0.274 31.919 31.700 -0.091 0.000 0.836 195 G N 1.413 110.184 108.800 -0.049 0.000 2.414 195 G HA2 0.184 4.131 3.960 -0.020 0.000 0.236 195 G HA3 0.184 4.131 3.960 -0.020 0.000 0.236 195 G C 0.170 175.057 174.900 -0.022 0.000 1.293 195 G CA 0.022 45.113 45.100 -0.015 0.000 0.869 195 G HN 0.564 nan 8.290 nan 0.000 0.556 196 S N -0.143 115.561 115.700 0.006 0.000 3.672 196 S HA -0.194 4.264 4.470 -0.020 0.000 0.319 196 S C 1.037 175.578 174.600 -0.099 0.000 1.151 196 S CA 0.726 58.916 58.200 -0.015 0.000 0.911 196 S CB -1.721 61.467 63.200 -0.019 0.000 0.939 196 S HN 0.936 nan 8.310 nan 0.000 0.524 197 S N 2.090 117.697 115.700 -0.156 0.000 2.589 197 S HA 0.391 4.849 4.470 -0.020 0.000 0.265 197 S C 0.659 174.888 174.600 -0.618 0.000 1.342 197 S CA -0.507 57.446 58.200 -0.411 0.000 1.005 197 S CB 0.383 63.246 63.200 -0.561 0.000 0.909 197 S HN 0.501 nan 8.310 nan 0.000 0.555 198 N N -0.256 117.976 118.700 -0.780 0.000 2.432 198 N HA 0.594 5.322 4.740 -0.020 0.000 0.292 198 N C -1.449 173.393 175.510 -1.114 0.000 1.193 198 N CA -0.326 52.260 53.050 -0.773 0.000 0.878 198 N CB 1.056 39.305 38.487 -0.396 0.000 1.252 198 N HN 0.516 nan 8.380 nan 0.000 0.520 199 Y N -0.698 119.273 120.300 -0.548 0.000 2.615 199 Y HA 0.488 5.025 4.550 -0.022 0.000 0.341 199 Y C -0.066 175.686 175.900 -0.247 0.000 1.089 199 Y CA -0.997 56.846 58.100 -0.429 0.000 1.049 199 Y CB 1.951 40.061 38.460 -0.583 0.000 1.296 199 Y HN 0.251 nan 8.280 nan 0.000 0.470 200 R N 0.967 121.527 120.500 0.101 0.000 2.575 200 R HA 0.787 5.114 4.340 -0.020 0.000 0.293 200 R C -2.348 174.028 176.300 0.126 0.000 0.983 200 R CA -0.650 55.488 56.100 0.063 0.000 0.887 200 R CB 1.653 31.957 30.300 0.006 0.000 1.184 200 R HN 0.567 nan 8.270 nan 0.000 0.445 201 V N 3.734 123.642 119.914 -0.009 0.000 2.347 201 V HA 0.368 4.476 4.120 -0.020 0.000 0.280 201 V C -0.386 175.503 176.094 -0.342 0.000 1.021 201 V CA -0.462 61.733 62.300 -0.175 0.000 0.847 201 V CB 1.756 33.368 31.823 -0.352 0.000 0.990 201 V HN 0.800 nan 8.190 nan 0.000 0.444 202 T N 5.951 120.347 114.554 -0.264 0.000 2.770 202 T HA 0.585 4.923 4.350 -0.020 0.000 0.283 202 T C -0.455 174.105 174.700 -0.234 0.000 0.988 202 T CA -0.185 61.776 62.100 -0.230 0.000 0.957 202 T CB 0.437 69.270 68.868 -0.059 0.000 0.930 202 T HN 0.247 nan 8.240 nan 0.000 0.443 203 F N 1.081 121.049 119.950 0.030 0.000 2.412 203 F HA 0.322 4.838 4.527 -0.018 0.000 0.348 203 F C 1.291 177.091 175.800 -0.001 0.000 1.102 203 F CA -1.314 56.697 58.000 0.018 0.000 1.196 203 F CB -0.022 38.976 39.000 -0.002 0.000 1.144 203 F HN 0.673 nan 8.300 nan 0.000 0.541 204 c N 3.381 122.113 118.600 0.220 0.000 4.067 204 c HA -0.137 4.421 4.570 -0.020 0.000 0.305 204 c C -0.752 173.396 174.090 0.097 0.000 1.305 204 c CA -0.591 55.819 56.329 0.135 0.000 2.111 204 c CB -2.311 40.227 42.510 0.046 0.000 1.339 204 c HN 0.706 nan 8.230 nan 0.000 0.668 205 P HA -0.081 nan 4.420 nan 0.000 0.220 205 P C 0.849 178.188 177.300 0.064 0.000 1.148 205 P CA 2.515 65.657 63.100 0.071 0.000 0.803 205 P CB 0.045 31.791 31.700 0.077 0.000 0.782 206 T N 0.000 114.601 114.554 0.079 0.000 3.816 206 T HA 0.000 4.338 4.350 -0.020 0.000 0.228 206 T CA 0.000 62.140 62.100 0.067 0.000 1.349 206 T CB 0.000 68.910 68.868 0.071 0.000 0.612 206 T HN 0.000 nan 8.240 nan 0.000 0.658