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 2cmt_1_A DATA FIRST_RESID 9 DATA SEQUENCE NLPRVFFDIR IGNGDAGRIV MELRSDIVPR TAENFRALCT GERGFGYHNC DATA SEQUENCE CFHRVIPQFM CQGGDFVKGD GTGGKSIYGR KFDDENFQLR HEGFGVLSMA DATA SEQUENCE NSGPNTNGSQ FFICTTKCDW LDGKHVVFGR VVDGQNVVKK MESVGSKSGK DATA SEQUENCE VKEPVIISRC GELI 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.512 175.510 0.004 0.000 1.280 9 N CA 0.000 53.050 53.050 0.001 0.000 0.885 9 N CB 0.000 38.487 38.487 0.000 0.000 1.341 10 L N 2.120 123.345 121.223 0.003 0.000 2.360 10 L HA 0.332 7.068 4.340 3.993 0.000 0.276 10 L C -1.828 175.048 176.870 0.010 0.000 1.121 10 L CA -1.331 53.512 54.840 0.005 0.000 0.845 10 L CB -0.210 41.848 42.059 -0.003 0.000 1.143 10 L HN 0.210 nan 8.230 nan 0.000 0.452 11 P HA 0.068 nan 4.420 nan 0.000 0.266 11 P C -0.699 176.619 177.300 0.030 0.000 1.195 11 P CA -0.036 63.082 63.100 0.029 0.000 0.768 11 P CB 0.455 32.182 31.700 0.046 0.000 0.838 12 R N 2.548 123.069 120.500 0.035 0.000 2.360 12 R HA 0.520 7.256 4.340 3.993 0.000 0.318 12 R C -0.801 175.542 176.300 0.072 0.000 0.950 12 R CA -0.742 55.382 56.100 0.040 0.000 0.837 12 R CB 0.748 31.068 30.300 0.033 0.000 1.165 12 R HN 0.388 nan 8.270 nan 0.000 0.458 13 V N 1.463 121.417 119.914 0.066 0.000 3.126 13 V HA 0.834 7.349 4.120 3.993 0.000 0.314 13 V C -0.941 175.193 176.094 0.067 0.000 1.138 13 V CA -1.010 61.325 62.300 0.059 0.000 1.034 13 V CB 1.797 33.624 31.823 0.007 0.000 1.075 13 V HN 0.696 nan 8.190 nan 0.000 0.442 14 F N -0.614 119.273 119.950 -0.105 0.000 2.613 14 F HA 0.869 7.800 4.527 4.007 0.000 0.310 14 F C -1.668 174.129 175.800 -0.004 0.000 1.085 14 F CA -1.686 56.253 58.000 -0.101 0.000 0.945 14 F CB 1.647 40.645 39.000 -0.003 0.000 1.298 14 F HN 0.504 nan 8.300 nan 0.000 0.455 15 F N 1.516 121.592 119.950 0.210 0.000 2.507 15 F HA 0.364 7.283 4.527 3.987 0.000 0.325 15 F C -0.467 175.536 175.800 0.338 0.000 1.116 15 F CA -1.067 57.039 58.000 0.178 0.000 0.930 15 F CB 1.699 40.830 39.000 0.218 0.000 1.146 15 F HN 0.419 nan 8.300 nan 0.000 0.447 16 D N 4.229 124.950 120.400 0.535 0.000 2.249 16 D HA 0.326 7.362 4.640 3.993 0.000 0.246 16 D C -0.254 176.213 176.300 0.278 0.000 1.114 16 D CA 0.002 54.222 54.000 0.367 0.000 0.854 16 D CB 1.859 42.853 40.800 0.325 0.000 1.132 16 D HN 0.135 nan 8.370 nan 0.000 0.461 17 I N 2.009 122.709 120.570 0.217 0.000 2.377 17 I HA 0.311 6.876 4.170 3.993 0.000 0.293 17 I C 0.458 176.644 176.117 0.116 0.000 0.987 17 I CA -0.606 60.792 61.300 0.164 0.000 1.185 17 I CB 1.515 39.588 38.000 0.122 0.000 1.341 17 I HN 0.133 nan 8.210 nan 0.000 0.455 18 R N 6.536 127.098 120.500 0.105 0.000 2.393 18 R HA 0.670 7.406 4.340 3.993 0.000 0.315 18 R C -1.260 175.078 176.300 0.065 0.000 0.952 18 R CA -0.536 55.612 56.100 0.079 0.000 0.842 18 R CB 1.298 31.646 30.300 0.079 0.000 1.163 18 R HN 0.559 nan 8.270 nan 0.000 0.450 19 I N 5.455 126.054 120.570 0.048 0.000 2.355 19 I HA 0.306 6.872 4.170 3.993 0.000 0.288 19 I C 1.103 177.242 176.117 0.036 0.000 0.999 19 I CA -0.062 61.261 61.300 0.038 0.000 1.163 19 I CB 1.603 39.617 38.000 0.024 0.000 1.316 19 I HN 1.027 nan 8.210 nan 0.000 0.454 20 G N 6.121 114.943 108.800 0.037 0.000 2.651 20 G HA2 -0.395 5.960 3.960 3.993 0.000 0.315 20 G HA3 -0.395 5.960 3.960 3.993 0.000 0.315 20 G C 0.554 175.474 174.900 0.033 0.000 1.258 20 G CA 0.775 45.895 45.100 0.033 0.000 1.002 20 G HN 0.883 nan 8.290 nan 0.000 0.551 21 N N 2.146 120.864 118.700 0.029 0.000 2.295 21 N HA 0.442 7.578 4.740 3.993 0.000 0.221 21 N C 0.413 175.941 175.510 0.030 0.000 1.129 21 N CA 1.051 54.118 53.050 0.029 0.000 0.836 21 N CB 0.284 38.786 38.487 0.024 0.000 1.040 21 N HN 1.253 nan 8.380 nan 0.000 0.494 22 G N -0.586 108.234 108.800 0.033 0.000 2.687 22 G HA2 0.298 6.654 3.960 3.993 0.000 0.301 22 G HA3 0.298 6.654 3.960 3.993 0.000 0.301 22 G C -1.380 173.544 174.900 0.041 0.000 1.416 22 G CA -0.584 44.536 45.100 0.033 0.000 1.005 22 G HN 0.021 nan 8.290 nan 0.000 0.509 23 D N 1.504 121.930 120.400 0.044 0.000 2.417 23 D HA 0.336 7.372 4.640 3.993 0.000 0.250 23 D C 1.137 177.467 176.300 0.049 0.000 1.166 23 D CA 0.290 54.322 54.000 0.054 0.000 0.881 23 D CB 1.938 42.770 40.800 0.054 0.000 1.164 23 D HN 0.418 nan 8.370 nan 0.000 0.467 24 A N 2.154 125.008 122.820 0.056 0.000 2.115 24 A HA 0.503 7.219 4.320 3.993 0.000 0.211 24 A C 1.108 178.725 177.584 0.054 0.000 1.169 24 A CA 1.048 53.114 52.037 0.048 0.000 0.787 24 A CB 0.077 19.102 19.000 0.042 0.000 0.858 24 A HN 0.770 nan 8.150 nan 0.000 0.474 25 G N -1.112 107.730 108.800 0.071 0.000 2.331 25 G HA2 0.143 6.499 3.960 3.993 0.000 0.479 25 G HA3 0.143 6.499 3.960 3.993 0.000 0.479 25 G C -0.596 174.371 174.900 0.111 0.000 1.262 25 G CA -0.341 44.803 45.100 0.073 0.000 1.029 25 G HN 0.646 nan 8.290 nan 0.000 0.487 26 R N -0.381 120.180 120.500 0.103 0.000 2.445 26 R HA 0.712 7.448 4.340 3.993 0.000 0.308 26 R C -0.335 176.052 176.300 0.145 0.000 0.961 26 R CA -0.859 55.331 56.100 0.150 0.000 0.862 26 R CB 0.753 31.102 30.300 0.081 0.000 1.144 26 R HN 0.492 nan 8.270 nan 0.000 0.447 27 I N 4.841 125.532 120.570 0.203 0.000 2.331 27 I HA 0.265 6.831 4.170 3.993 0.000 0.292 27 I C -0.491 175.690 176.117 0.105 0.000 0.998 27 I CA -0.927 60.461 61.300 0.146 0.000 1.267 27 I CB 1.843 39.952 38.000 0.182 0.000 1.386 27 I HN 0.289 nan 8.210 nan 0.000 0.476 28 V N 7.393 127.342 119.914 0.060 0.000 2.459 28 V HA 0.508 7.024 4.120 3.993 0.000 0.295 28 V C -0.037 176.045 176.094 -0.021 0.000 1.029 28 V CA -0.501 61.823 62.300 0.040 0.000 0.874 28 V CB 1.722 33.569 31.823 0.039 0.000 0.985 28 V HN 0.664 nan 8.190 nan 0.000 0.438 29 M N 3.519 123.087 119.600 -0.054 0.000 2.395 29 M HA 0.490 7.366 4.480 3.993 0.000 0.307 29 M C -0.541 175.717 176.300 -0.069 0.000 1.091 29 M CA -0.289 54.949 55.300 -0.104 0.000 0.919 29 M CB 2.494 34.977 32.600 -0.194 0.000 1.662 29 M HN 0.676 nan 8.290 nan 0.000 0.440 30 E N 3.495 123.643 120.200 -0.087 0.000 2.197 30 E HA 0.539 7.285 4.350 3.993 0.000 0.281 30 E C -1.662 174.885 176.600 -0.089 0.000 0.995 30 E CA -0.493 55.870 56.400 -0.062 0.000 0.808 30 E CB 1.077 30.745 29.700 -0.053 0.000 1.093 30 E HN 0.627 nan 8.360 nan 0.000 0.394 31 L N 4.526 125.730 121.223 -0.032 0.000 2.295 31 L HA 0.450 7.185 4.340 3.993 0.000 0.285 31 L C 0.433 177.308 176.870 0.008 0.000 1.035 31 L CA -1.018 53.822 54.840 0.001 0.000 0.806 31 L CB 1.292 43.408 42.059 0.096 0.000 1.214 31 L HN 0.388 nan 8.230 nan 0.000 0.426 32 R N 1.902 122.405 120.500 0.005 0.000 4.138 32 R HA 0.132 6.868 4.340 3.993 0.000 0.206 32 R C 0.836 177.152 176.300 0.028 0.000 1.667 32 R CA -0.120 55.981 56.100 0.000 0.000 1.481 32 R CB 0.031 30.315 30.300 -0.027 0.000 1.388 32 R HN 0.608 nan 8.270 nan 0.000 0.776 33 S N 1.140 116.858 115.700 0.030 0.000 2.447 33 S HA -0.130 6.735 4.470 3.993 0.000 0.233 33 S C 1.368 175.978 174.600 0.017 0.000 1.006 33 S CA 1.288 59.506 58.200 0.030 0.000 0.957 33 S CB 0.048 63.265 63.200 0.027 0.000 0.773 33 S HN 0.581 nan 8.310 nan 0.000 0.507 34 D N 1.244 121.650 120.400 0.009 0.000 2.219 34 D HA -0.091 6.944 4.640 3.993 0.000 0.205 34 D C 1.463 177.766 176.300 0.004 0.000 0.970 34 D CA 0.799 54.802 54.000 0.004 0.000 0.851 34 D CB -0.117 40.683 40.800 -0.000 0.000 0.943 34 D HN 0.363 nan 8.370 nan 0.000 0.488 35 I N 0.478 121.052 120.570 0.005 0.000 3.194 35 I HA -0.002 6.564 4.170 3.993 0.000 0.271 35 I C 1.071 177.192 176.117 0.006 0.000 1.150 35 I CA 0.481 61.782 61.300 0.003 0.000 1.440 35 I CB 0.077 38.075 38.000 -0.003 0.000 1.276 35 I HN -0.064 nan 8.210 nan 0.000 0.457 36 V N -0.268 119.658 119.914 0.020 0.000 2.361 36 V HA 0.378 6.893 4.120 3.993 0.000 0.252 36 V C -1.842 174.276 176.094 0.040 0.000 0.986 36 V CA -1.253 61.064 62.300 0.028 0.000 1.033 36 V CB 0.644 32.496 31.823 0.048 0.000 1.282 36 V HN -0.050 nan 8.190 nan 0.000 0.514 37 P HA -0.159 nan 4.420 nan 0.000 0.215 37 P C 1.562 178.882 177.300 0.033 0.000 1.153 37 P CA 1.533 64.648 63.100 0.025 0.000 0.853 37 P CB 0.352 32.058 31.700 0.010 0.000 0.788 38 R N -0.649 119.862 120.500 0.018 0.000 2.075 38 R HA -0.036 6.700 4.340 3.993 0.000 0.232 38 R C 2.437 178.784 176.300 0.079 0.000 1.126 38 R CA 1.895 58.005 56.100 0.016 0.000 0.963 38 R CB -1.189 29.023 30.300 -0.146 0.000 0.858 38 R HN 0.226 nan 8.270 nan 0.000 0.435 39 T N 0.842 115.455 114.554 0.098 0.000 2.812 39 T HA -0.056 6.690 4.350 3.993 0.000 0.264 39 T C 1.966 176.632 174.700 -0.057 0.000 1.042 39 T CA 1.212 63.374 62.100 0.105 0.000 1.140 39 T CB -0.164 68.771 68.868 0.111 0.000 0.870 39 T HN 0.337 nan 8.240 nan 0.000 0.445 40 A N 1.647 124.483 122.820 0.026 0.000 1.902 40 A HA -0.121 6.595 4.320 3.993 0.000 0.217 40 A C 2.231 179.861 177.584 0.076 0.000 1.181 40 A CA 1.930 54.018 52.037 0.085 0.000 0.623 40 A CB -0.578 18.486 19.000 0.107 0.000 0.818 40 A HN 0.447 nan 8.150 nan 0.000 0.443 41 E N 0.721 120.945 120.200 0.040 0.000 2.110 41 E HA -0.206 6.539 4.350 3.993 0.000 0.193 41 E C 1.789 178.340 176.600 -0.081 0.000 0.988 41 E CA 1.673 58.073 56.400 0.001 0.000 0.804 41 E CB -0.470 29.243 29.700 0.022 0.000 0.745 41 E HN 0.623 nan 8.360 nan 0.000 0.458 42 N N -0.705 117.919 118.700 -0.126 0.000 2.043 42 N HA -0.201 6.935 4.740 3.993 0.000 0.193 42 N C 1.657 177.113 175.510 -0.090 0.000 1.037 42 N CA 1.713 54.612 53.050 -0.251 0.000 0.851 42 N CB -0.608 37.707 38.487 -0.286 0.000 1.027 42 N HN 0.264 nan 8.380 nan 0.000 0.422 43 F N 1.254 121.125 119.950 -0.131 0.000 2.134 43 F HA -0.005 6.931 4.527 4.015 0.000 0.299 43 F C 2.619 178.433 175.800 0.023 0.000 1.097 43 F CA 1.284 59.289 58.000 0.008 0.000 1.264 43 F CB -0.311 38.672 39.000 -0.028 0.000 1.001 43 F HN 0.025 nan 8.300 nan 0.000 0.479 44 R N 0.294 120.872 120.500 0.129 0.000 2.073 44 R HA -0.177 6.559 4.340 3.993 0.000 0.234 44 R C 2.321 178.543 176.300 -0.131 0.000 1.134 44 R CA 1.441 57.551 56.100 0.017 0.000 0.952 44 R CB -0.711 29.608 30.300 0.032 0.000 0.850 44 R HN 0.367 nan 8.270 nan 0.000 0.433 45 A N 0.932 123.643 122.820 -0.182 0.000 1.933 45 A HA -0.099 6.617 4.320 3.993 0.000 0.218 45 A C 2.196 179.545 177.584 -0.391 0.000 1.175 45 A CA 1.054 52.925 52.037 -0.277 0.000 0.628 45 A CB -0.406 18.407 19.000 -0.313 0.000 0.814 45 A HN 0.339 nan 8.150 nan 0.000 0.444 46 L N -1.089 119.868 121.223 -0.444 0.000 2.217 46 L HA -0.183 6.553 4.340 3.993 0.000 0.211 46 L C 2.533 179.080 176.870 -0.538 0.000 1.107 46 L CA 0.694 55.135 54.840 -0.665 0.000 0.783 46 L CB -0.584 40.887 42.059 -0.981 0.000 0.919 46 L HN 0.468 nan 8.230 nan 0.000 0.442 47 C N -0.428 118.679 119.300 -0.323 0.000 2.446 47 C HA -0.130 6.726 4.460 3.993 0.000 0.277 47 C C 3.053 177.908 174.990 -0.224 0.000 1.275 47 C CA 1.537 60.453 59.018 -0.171 0.000 1.727 47 C CB -0.855 26.769 27.740 -0.193 0.000 2.010 47 C HN 0.654 nan 8.230 nan 0.000 0.486 48 T N -2.328 112.086 114.554 -0.233 0.000 3.043 48 T HA 0.232 6.977 4.350 3.993 0.000 0.263 48 T C 1.578 176.138 174.700 -0.233 0.000 1.094 48 T CA 1.419 63.396 62.100 -0.206 0.000 1.127 48 T CB -0.342 68.428 68.868 -0.164 0.000 0.905 48 T HN 0.980 nan 8.240 nan 0.000 0.490 49 G N 2.329 110.941 108.800 -0.312 0.000 2.153 49 G HA2 -0.340 6.015 3.960 3.993 0.000 0.252 49 G HA3 -0.340 6.015 3.960 3.993 0.000 0.252 49 G C 0.562 175.255 174.900 -0.346 0.000 0.994 49 G CA 0.642 45.529 45.100 -0.356 0.000 0.698 49 G HN 0.821 nan 8.290 nan 0.000 0.521 50 E N -0.627 119.377 120.200 -0.325 0.000 2.333 50 E HA -0.053 6.693 4.350 3.993 0.000 0.198 50 E C 2.093 178.513 176.600 -0.300 0.000 1.007 50 E CA 0.717 56.961 56.400 -0.260 0.000 0.845 50 E CB -0.064 29.511 29.700 -0.209 0.000 0.766 50 E HN 0.367 nan 8.360 nan 0.000 0.507 51 R N -0.013 120.198 120.500 -0.482 0.000 2.317 51 R HA 0.171 6.907 4.340 3.993 0.000 0.208 51 R C 1.229 177.269 176.300 -0.433 0.000 0.914 51 R CA 0.675 56.468 56.100 -0.511 0.000 1.060 51 R CB 0.586 30.410 30.300 -0.792 0.000 1.015 51 R HN 0.444 nan 8.270 nan 0.000 0.498 52 G N 0.958 109.528 108.800 -0.384 0.000 2.159 52 G HA2 -0.246 6.110 3.960 3.993 0.000 0.227 52 G HA3 -0.246 6.110 3.960 3.993 0.000 0.227 52 G C -0.050 174.825 174.900 -0.043 0.000 0.986 52 G CA 0.181 45.199 45.100 -0.137 0.000 0.651 52 G HN 0.364 nan 8.290 nan 0.000 0.523 53 F N -2.383 117.415 119.950 -0.254 0.000 2.713 53 F HA 0.859 5.220 4.527 -0.277 0.000 0.311 53 F C 0.424 175.811 175.800 -0.689 0.000 1.141 53 F CA -0.579 57.168 58.000 -0.422 0.000 0.939 53 F CB 1.013 39.806 39.000 -0.345 0.000 1.325 53 F HN 1.230 nan 8.300 nan 0.000 0.453 54 G N 0.004 108.224 108.800 -0.966 0.000 2.368 54 G HA2 0.072 6.428 3.960 3.993 0.000 0.269 54 G HA3 0.072 6.428 3.960 3.993 0.000 0.269 54 G C -1.199 173.219 174.900 -0.803 0.000 1.291 54 G CA -0.563 43.859 45.100 -1.130 0.000 0.903 54 G HN 0.793 nan 8.290 nan 0.000 0.483 55 Y N 0.520 120.663 120.300 -0.262 0.000 2.583 55 Y HA 0.159 7.143 4.550 4.056 0.000 0.293 55 Y C 1.583 177.451 175.900 -0.053 0.000 1.157 55 Y CA 0.462 58.512 58.100 -0.085 0.000 1.315 55 Y CB 0.017 38.407 38.460 -0.116 0.000 1.021 55 Y HN 0.513 nan 8.280 nan 0.000 0.536 56 H N 2.320 121.362 119.070 -0.047 0.000 3.070 56 H HA -0.092 6.850 4.556 3.977 0.000 0.313 56 H C 0.276 175.603 175.328 -0.001 0.000 0.997 56 H CA 0.083 56.111 56.048 -0.033 0.000 1.438 56 H CB 0.212 29.936 29.762 -0.064 0.000 1.455 56 H HN 0.407 nan 8.280 nan 0.000 0.575 57 N N 1.834 120.455 118.700 -0.132 0.000 2.828 57 N HA -0.241 6.894 4.740 3.993 0.000 0.248 57 N C -0.016 175.479 175.510 -0.024 0.000 1.044 57 N CA 0.981 53.939 53.050 -0.153 0.000 0.851 57 N CB -1.832 36.468 38.487 -0.313 0.000 1.136 57 N HN 0.421 nan 8.380 nan 0.000 0.572 58 C N 1.098 120.419 119.300 0.035 0.000 2.595 58 C HA 0.606 7.462 4.460 3.993 0.000 0.384 58 C C 1.789 176.788 174.990 0.014 0.000 1.289 58 C CA -0.249 58.812 59.018 0.072 0.000 2.372 58 C CB -0.217 27.631 27.740 0.180 0.000 2.593 58 C HN 0.591 nan 8.230 nan 0.000 0.639 59 C N 2.794 122.101 119.300 0.012 0.000 2.505 59 C HA 0.761 7.616 4.460 3.993 0.000 0.358 59 C C -0.564 174.395 174.990 -0.052 0.000 1.226 59 C CA -1.059 57.987 59.018 0.047 0.000 1.900 59 C CB 0.185 27.975 27.740 0.083 0.000 2.306 59 C HN 0.764 nan 8.230 nan 0.000 0.512 60 F N 2.164 122.103 119.950 -0.018 0.000 2.371 60 F HA 0.344 7.273 4.527 4.003 0.000 0.363 60 F C 1.897 177.666 175.800 -0.052 0.000 1.122 60 F CA -0.147 57.802 58.000 -0.084 0.000 1.129 60 F CB 0.580 39.525 39.000 -0.092 0.000 1.173 60 F HN 0.804 nan 8.300 nan 0.000 0.489 61 H N 2.348 121.432 119.070 0.025 0.000 2.563 61 H HA 0.332 7.283 4.556 3.992 0.000 0.264 61 H C 0.023 175.368 175.328 0.028 0.000 0.957 61 H CA 0.029 56.086 56.048 0.015 0.000 1.173 61 H CB 0.409 30.153 29.762 -0.029 0.000 1.420 61 H HN 0.396 nan 8.280 nan 0.000 0.551 62 R N 0.988 121.308 120.500 -0.300 0.000 2.574 62 R HA 0.524 7.260 4.340 3.993 0.000 0.288 62 R C -1.573 174.680 176.300 -0.077 0.000 1.004 62 R CA -0.794 55.216 56.100 -0.150 0.000 0.895 62 R CB 3.205 33.388 30.300 -0.195 0.000 1.191 62 R HN -0.039 nan 8.270 nan 0.000 0.444 63 V N 5.221 125.124 119.914 -0.019 0.000 2.488 63 V HA 0.433 6.949 4.120 3.993 0.000 0.293 63 V C -0.326 175.783 176.094 0.025 0.000 1.027 63 V CA -0.587 61.709 62.300 -0.007 0.000 0.862 63 V CB 1.879 33.698 31.823 -0.007 0.000 1.008 63 V HN 0.623 nan 8.190 nan 0.000 0.428 64 I N 6.853 127.451 120.570 0.047 0.000 2.359 64 I HA 0.366 6.931 4.170 3.993 0.000 0.284 64 I C -2.399 173.798 176.117 0.132 0.000 1.018 64 I CA -2.052 59.323 61.300 0.125 0.000 1.173 64 I CB 1.977 40.145 38.000 0.280 0.000 1.326 64 I HN 0.366 nan 8.210 nan 0.000 0.462 65 P HA -0.046 nan 4.420 nan 0.000 0.262 65 P C -0.167 177.221 177.300 0.147 0.000 1.182 65 P CA 0.374 63.536 63.100 0.103 0.000 0.761 65 P CB 0.333 32.079 31.700 0.077 0.000 0.795 66 Q N -0.011 119.884 119.800 0.159 0.000 2.460 66 Q HA -0.244 6.492 4.340 3.993 0.000 0.248 66 Q C 0.153 176.322 176.000 0.283 0.000 0.847 66 Q CA 1.183 57.103 55.803 0.195 0.000 1.214 66 Q CB -2.192 26.639 28.738 0.155 0.000 1.523 66 Q HN 0.593 nan 8.270 nan 0.000 0.602 67 F N -0.316 119.680 119.950 0.076 0.000 2.182 67 F HA 0.450 7.374 4.527 3.995 0.000 0.254 67 F C 0.198 176.029 175.800 0.051 0.000 0.972 67 F CA 1.300 59.350 58.000 0.083 0.000 1.182 67 F CB 0.466 39.512 39.000 0.077 0.000 1.382 67 F HN 0.059 nan 8.300 nan 0.000 0.718 68 M N 0.527 119.966 119.600 -0.269 0.000 3.015 68 M HA 0.492 7.368 4.480 3.993 0.000 0.272 68 M C -1.863 174.326 176.300 -0.186 0.000 1.085 68 M CA -1.168 53.923 55.300 -0.349 0.000 0.795 68 M CB 1.752 33.940 32.600 -0.687 0.000 1.632 68 M HN 0.211 nan 8.290 nan 0.000 0.535 69 C N -0.300 118.949 119.300 -0.084 0.000 2.498 69 C HA 0.919 7.774 4.460 3.993 0.000 0.316 69 C C -1.044 174.014 174.990 0.113 0.000 1.209 69 C CA -0.383 58.639 59.018 0.006 0.000 1.518 69 C CB 1.326 29.046 27.740 -0.032 0.000 2.147 69 C HN 0.948 nan 8.230 nan 0.000 0.483 70 Q N 1.502 121.291 119.800 -0.019 0.000 2.337 70 Q HA 0.776 7.511 4.340 3.993 0.000 0.266 70 Q C 0.176 175.839 176.000 -0.561 0.000 1.023 70 Q CA -0.175 55.461 55.803 -0.278 0.000 0.829 70 Q CB 2.541 31.017 28.738 -0.437 0.000 1.306 70 Q HN 1.113 nan 8.270 nan 0.000 0.449 71 G N -0.827 107.405 108.800 -0.947 0.000 2.731 71 G HA2 0.559 6.914 3.960 3.993 0.000 0.309 71 G HA3 0.559 6.914 3.960 3.993 0.000 0.309 71 G C -0.020 174.395 174.900 -0.809 0.000 1.273 71 G CA -0.169 44.321 45.100 -1.018 0.000 0.798 71 G HN 0.877 nan 8.290 nan 0.000 0.509 72 G N -0.715 107.833 108.800 -0.421 0.000 2.176 72 G HA2 -0.188 6.168 3.960 3.993 0.000 0.232 72 G HA3 -0.188 6.168 3.960 3.993 0.000 0.232 72 G C 0.121 175.151 174.900 0.217 0.000 0.986 72 G CA 0.708 45.934 45.100 0.210 0.000 0.643 72 G HN 0.959 nan 8.290 nan 0.000 0.522 73 D N 0.899 121.302 120.400 0.005 0.000 2.517 73 D HA 0.415 7.450 4.640 3.993 0.000 0.220 73 D C 1.483 177.727 176.300 -0.093 0.000 1.158 73 D CA -0.892 53.016 54.000 -0.153 0.000 0.992 73 D CB -0.874 39.776 40.800 -0.249 0.000 1.058 73 D HN 0.408 nan 8.370 nan 0.000 0.516 74 F N 0.974 120.955 119.950 0.052 0.000 2.797 74 F HA 0.149 7.171 4.527 4.159 0.000 0.302 74 F C 1.072 176.866 175.800 -0.010 0.000 1.130 74 F CA -0.394 57.623 58.000 0.028 0.000 1.387 74 F CB -0.172 38.860 39.000 0.054 0.000 1.107 74 F HN 0.050 nan 8.300 nan 0.000 0.577 75 V N 0.682 120.469 119.914 -0.212 0.000 2.436 75 V HA 0.003 6.519 4.120 3.993 0.000 0.240 75 V C 1.972 178.018 176.094 -0.080 0.000 1.040 75 V CA 1.335 63.560 62.300 -0.125 0.000 1.052 75 V CB -0.213 31.461 31.823 -0.249 0.000 0.707 75 V HN 0.243 nan 8.190 nan 0.000 0.469 76 K N -0.656 119.673 120.400 -0.118 0.000 2.399 76 K HA 0.341 7.057 4.320 3.993 0.000 0.196 76 K C 1.458 178.006 176.600 -0.087 0.000 1.103 76 K CA 0.708 56.939 56.287 -0.094 0.000 0.986 76 K CB 1.005 33.439 32.500 -0.111 0.000 0.952 76 K HN 0.471 nan 8.250 nan 0.000 0.541 77 G N 3.190 111.929 108.800 -0.101 0.000 2.189 77 G HA2 -0.269 6.087 3.960 3.993 0.000 0.267 77 G HA3 -0.269 6.087 3.960 3.993 0.000 0.267 77 G C 0.244 175.071 174.900 -0.121 0.000 0.975 77 G CA 1.054 46.107 45.100 -0.078 0.000 0.644 77 G HN 0.524 nan 8.290 nan 0.000 0.537 78 D N -1.634 118.642 120.400 -0.206 0.000 2.527 78 D HA 0.419 7.454 4.640 3.993 0.000 0.224 78 D C 1.580 177.616 176.300 -0.439 0.000 1.217 78 D CA 0.647 54.514 54.000 -0.221 0.000 0.819 78 D CB -0.384 40.349 40.800 -0.112 0.000 1.061 78 D HN 1.486 nan 8.370 nan 0.000 0.515 79 G N 0.499 108.849 108.800 -0.750 0.000 2.176 79 G HA2 -0.334 6.021 3.960 3.993 0.000 0.253 79 G HA3 -0.334 6.021 3.960 3.993 0.000 0.253 79 G C 1.084 175.814 174.900 -0.283 0.000 0.979 79 G CA 0.840 45.452 45.100 -0.815 0.000 0.641 79 G HN 0.642 nan 8.290 nan 0.000 0.530 80 T N -2.209 112.217 114.554 -0.214 0.000 3.044 80 T HA 0.558 7.303 4.350 3.993 0.000 0.250 80 T C 1.291 175.922 174.700 -0.115 0.000 1.081 80 T CA 1.254 63.281 62.100 -0.121 0.000 1.040 80 T CB 1.059 69.872 68.868 -0.092 0.000 0.962 80 T HN 1.472 nan 8.240 nan 0.000 0.506 81 G N -0.876 107.830 108.800 -0.156 0.000 3.140 81 G HA2 0.714 7.069 3.960 3.993 0.000 0.271 81 G HA3 0.714 7.069 3.960 3.993 0.000 0.271 81 G C -0.287 174.485 174.900 -0.212 0.000 1.370 81 G CA -0.630 44.373 45.100 -0.162 0.000 1.014 81 G HN 0.960 nan 8.290 nan 0.000 0.541 82 G N -1.123 107.504 108.800 -0.289 0.000 2.339 82 G HA2 0.555 6.911 3.960 3.993 0.000 0.381 82 G HA3 0.555 6.911 3.960 3.993 0.000 0.381 82 G C -1.165 173.558 174.900 -0.296 0.000 1.400 82 G CA -0.093 44.745 45.100 -0.436 0.000 1.002 82 G HN 1.353 nan 8.290 nan 0.000 0.633 83 K N -1.509 118.719 120.400 -0.286 0.000 2.568 83 K HA 0.794 7.509 4.320 3.993 0.000 0.273 83 K C -0.156 176.541 176.600 0.161 0.000 0.951 83 K CA -0.339 55.918 56.287 -0.049 0.000 0.854 83 K CB 1.614 34.034 32.500 -0.133 0.000 1.424 83 K HN 1.509 nan 8.250 nan 0.000 0.427 84 S N 0.634 116.459 115.700 0.209 0.000 2.745 84 S HA 0.344 7.210 4.470 3.993 0.000 0.292 84 S C 1.419 176.098 174.600 0.132 0.000 1.133 84 S CA -0.750 57.581 58.200 0.218 0.000 0.998 84 S CB 0.393 63.787 63.200 0.323 0.000 1.087 84 S HN 0.831 nan 8.310 nan 0.000 0.551 85 I N -2.115 118.370 120.570 -0.141 0.000 2.916 85 I HA 0.015 6.581 4.170 3.993 0.000 0.267 85 I C 1.130 177.077 176.117 -0.283 0.000 1.263 85 I CA 0.887 62.060 61.300 -0.213 0.000 1.471 85 I CB -0.589 37.097 38.000 -0.523 0.000 1.089 85 I HN 0.664 nan 8.210 nan 0.000 0.468 86 Y N 2.189 122.472 120.300 -0.029 0.000 2.482 86 Y HA 0.511 7.473 4.550 4.021 0.000 0.270 86 Y C 1.453 177.378 175.900 0.042 0.000 1.152 86 Y CA 0.110 58.190 58.100 -0.033 0.000 1.292 86 Y CB 0.319 38.703 38.460 -0.126 0.000 1.070 86 Y HN 0.413 nan 8.280 nan 0.000 0.528 87 G N -0.205 108.696 108.800 0.169 0.000 2.315 87 G HA2 -0.100 6.256 3.960 3.993 0.000 0.296 87 G HA3 -0.100 6.256 3.960 3.993 0.000 0.296 87 G C 0.021 174.994 174.900 0.122 0.000 1.289 87 G CA -0.793 44.380 45.100 0.122 0.000 0.996 87 G HN -0.005 nan 8.290 nan 0.000 0.487 88 R N 0.318 120.864 120.500 0.077 0.000 2.105 88 R HA -0.045 6.690 4.340 3.993 0.000 0.239 88 R C 1.141 177.505 176.300 0.107 0.000 1.135 88 R CA 2.018 58.151 56.100 0.054 0.000 0.967 88 R CB -0.297 30.016 30.300 0.022 0.000 0.861 88 R HN 0.681 nan 8.270 nan 0.000 0.442 89 K N -0.414 120.080 120.400 0.156 0.000 2.509 89 K HA 0.404 7.120 4.320 3.993 0.000 0.266 89 K C -1.058 175.734 176.600 0.320 0.000 0.987 89 K CA -0.941 55.457 56.287 0.184 0.000 0.868 89 K CB 1.883 34.427 32.500 0.073 0.000 1.421 89 K HN -0.039 nan 8.250 nan 0.000 0.444 90 F N -1.429 118.581 119.950 0.099 0.000 2.643 90 F HA 0.501 7.423 4.527 3.991 0.000 0.314 90 F C -1.161 174.660 175.800 0.035 0.000 1.096 90 F CA -1.237 56.806 58.000 0.071 0.000 0.953 90 F CB 1.198 40.268 39.000 0.116 0.000 1.345 90 F HN 0.337 nan 8.300 nan 0.000 0.468 91 D N 1.111 121.557 120.400 0.076 0.000 2.368 91 D HA 0.090 7.125 4.640 3.993 0.000 0.240 91 D C -0.652 175.577 176.300 -0.119 0.000 1.169 91 D CA 0.226 54.210 54.000 -0.027 0.000 0.906 91 D CB 0.543 41.357 40.800 0.023 0.000 1.187 91 D HN 0.436 nan 8.370 nan 0.000 0.435 92 D N 1.337 121.665 120.400 -0.119 0.000 2.382 92 D HA -0.054 6.982 4.640 3.993 0.000 0.259 92 D C 1.129 177.313 176.300 -0.192 0.000 1.224 92 D CA 0.254 54.131 54.000 -0.205 0.000 0.894 92 D CB 0.970 41.680 40.800 -0.150 0.000 1.127 92 D HN 0.460 nan 8.370 nan 0.000 0.487 93 E N 2.637 122.729 120.200 -0.180 0.000 2.028 93 E HA -0.189 6.556 4.350 3.993 0.000 0.191 93 E C 0.101 176.608 176.600 -0.155 0.000 0.988 93 E CA 0.964 57.305 56.400 -0.099 0.000 0.799 93 E CB 0.338 30.024 29.700 -0.023 0.000 0.755 93 E HN 0.652 nan 8.360 nan 0.000 0.447 94 N N -2.896 115.628 118.700 -0.294 0.000 3.227 94 N HA 0.112 7.248 4.740 3.993 0.000 0.241 94 N C -1.420 173.790 175.510 -0.501 0.000 1.480 94 N CA -0.671 52.216 53.050 -0.273 0.000 0.886 94 N CB 0.016 38.463 38.487 -0.067 0.000 1.406 94 N HN -0.048 nan 8.380 nan 0.000 0.514 95 F N -0.155 119.818 119.950 0.038 0.000 2.908 95 F HA 0.412 7.336 4.527 3.995 0.000 0.328 95 F C 1.411 177.227 175.800 0.027 0.000 1.211 95 F CA -0.413 57.613 58.000 0.042 0.000 1.291 95 F CB 0.612 39.643 39.000 0.052 0.000 0.962 95 F HN 0.459 nan 8.300 nan 0.000 0.505 96 Q N 0.163 120.023 119.800 0.099 0.000 2.187 96 Q HA 0.081 6.817 4.340 3.993 0.000 0.199 96 Q C 0.480 176.503 176.000 0.039 0.000 0.957 96 Q CA 0.778 56.621 55.803 0.067 0.000 0.857 96 Q CB 0.449 29.207 28.738 0.033 0.000 0.929 96 Q HN 0.430 nan 8.270 nan 0.000 0.453 97 L N 1.020 122.248 121.223 0.009 0.000 2.357 97 L HA 0.332 7.068 4.340 3.993 0.000 0.273 97 L C 0.074 176.910 176.870 -0.057 0.000 1.080 97 L CA -0.438 54.377 54.840 -0.041 0.000 0.803 97 L CB 1.081 43.085 42.059 -0.091 0.000 1.174 97 L HN -0.020 nan 8.230 nan 0.000 0.443 98 R N -0.141 120.312 120.500 -0.078 0.000 2.732 98 R HA 0.353 7.089 4.340 3.993 0.000 0.278 98 R C -0.902 175.305 176.300 -0.155 0.000 0.976 98 R CA -1.012 55.056 56.100 -0.053 0.000 0.963 98 R CB 1.183 31.488 30.300 0.008 0.000 1.150 98 R HN 0.476 nan 8.270 nan 0.000 0.478 99 H N 1.374 120.413 119.070 -0.052 0.000 2.970 99 H HA 0.008 6.959 4.556 3.992 0.000 0.226 99 H C 0.629 175.894 175.328 -0.105 0.000 1.909 99 H CA -0.049 55.940 56.048 -0.098 0.000 1.388 99 H CB -0.108 29.585 29.762 -0.114 0.000 1.773 99 H HN 0.627 nan 8.280 nan 0.000 0.559 100 E N 0.529 120.721 120.200 -0.014 0.000 2.479 100 E HA 0.222 6.968 4.350 3.993 0.000 0.193 100 E C 0.822 177.427 176.600 0.009 0.000 1.049 100 E CA 0.120 56.517 56.400 -0.005 0.000 0.870 100 E CB 0.788 30.481 29.700 -0.011 0.000 0.944 100 E HN 0.507 nan 8.360 nan 0.000 0.492 101 G N 0.702 109.508 108.800 0.011 0.000 2.323 101 G HA2 0.130 6.486 3.960 3.993 0.000 0.291 101 G HA3 0.130 6.486 3.960 3.993 0.000 0.291 101 G C -1.675 173.267 174.900 0.071 0.000 1.278 101 G CA -0.864 44.271 45.100 0.057 0.000 0.860 101 G HN 0.132 nan 8.290 nan 0.000 0.504 102 F N 1.680 121.627 119.950 -0.004 0.000 2.608 102 F HA 0.384 7.308 4.527 3.994 0.000 0.380 102 F C 1.534 177.315 175.800 -0.033 0.000 1.083 102 F CA 2.292 60.289 58.000 -0.006 0.000 1.266 102 F CB 0.826 39.827 39.000 0.002 0.000 1.076 102 F HN 1.893 nan 8.300 nan 0.000 0.574 103 G N 3.303 111.778 108.800 -0.541 0.000 2.175 103 G HA2 -0.225 6.130 3.960 3.993 0.000 0.244 103 G HA3 -0.225 6.130 3.960 3.993 0.000 0.244 103 G C -0.120 174.626 174.900 -0.256 0.000 0.982 103 G CA -0.108 44.796 45.100 -0.327 0.000 0.641 103 G HN 0.776 nan 8.290 nan 0.000 0.527 104 V N 2.094 121.859 119.914 -0.248 0.000 2.599 104 V HA 0.333 6.849 4.120 3.993 0.000 0.300 104 V C 1.109 176.946 176.094 -0.428 0.000 1.034 104 V CA 0.334 62.451 62.300 -0.305 0.000 1.115 104 V CB 1.227 32.898 31.823 -0.254 0.000 0.934 104 V HN 0.338 nan 8.190 nan 0.000 0.485 105 L N 4.952 125.805 121.223 -0.617 0.000 2.275 105 L HA 0.610 7.346 4.340 3.993 0.000 0.288 105 L C 0.163 176.383 176.870 -1.083 0.000 1.046 105 L CA 0.302 54.611 54.840 -0.885 0.000 0.805 105 L CB 1.568 42.845 42.059 -1.304 0.000 1.193 105 L HN 0.717 nan 8.230 nan 0.000 0.426 106 S N 3.315 118.495 115.700 -0.868 0.000 2.564 106 S HA 0.638 7.504 4.470 3.993 0.000 0.274 106 S C -0.691 173.845 174.600 -0.108 0.000 1.124 106 S CA -0.805 57.058 58.200 -0.562 0.000 0.869 106 S CB 1.602 64.326 63.200 -0.794 0.000 1.105 106 S HN 0.401 nan 8.310 nan 0.000 0.472 107 M N 3.301 123.093 119.600 0.319 0.000 2.162 107 M HA 0.411 7.287 4.480 3.993 0.000 0.356 107 M C 0.561 177.193 176.300 0.553 0.000 1.303 107 M CA -0.362 55.192 55.300 0.423 0.000 1.116 107 M CB 0.312 33.078 32.600 0.277 0.000 1.632 107 M HN 0.799 nan 8.290 nan 0.000 0.469 108 A N 4.721 127.868 122.820 0.545 0.000 2.366 108 A HA 0.569 7.284 4.320 3.993 0.000 0.249 108 A C 0.220 178.032 177.584 0.381 0.000 1.084 108 A CA -0.238 52.104 52.037 0.509 0.000 0.794 108 A CB 0.152 19.356 19.000 0.340 0.000 1.034 108 A HN 0.980 nan 8.150 nan 0.000 0.491 109 N N -1.904 116.999 118.700 0.337 0.000 3.106 109 N HA 0.418 7.554 4.740 3.993 0.000 0.253 109 N C -1.010 174.577 175.510 0.129 0.000 1.506 109 N CA -0.353 52.804 53.050 0.179 0.000 0.876 109 N CB 0.921 39.484 38.487 0.127 0.000 1.452 109 N HN 0.124 nan 8.380 nan 0.000 0.542 110 S N -1.033 114.708 115.700 0.069 0.000 2.592 110 S HA 0.735 7.601 4.470 3.993 0.000 0.243 110 S C 0.065 174.682 174.600 0.027 0.000 1.160 110 S CA -0.061 58.167 58.200 0.048 0.000 1.145 110 S CB -0.569 62.650 63.200 0.032 0.000 0.909 110 S HN 1.120 nan 8.310 nan 0.000 0.487 111 G N 2.241 111.053 108.800 0.020 0.000 2.462 111 G HA2 -0.012 6.343 3.960 3.993 0.000 0.685 111 G HA3 -0.012 6.343 3.960 3.993 0.000 0.685 111 G C -3.508 171.397 174.900 0.008 0.000 1.295 111 G CA -1.327 43.776 45.100 0.004 0.000 0.941 111 G HN 0.102 nan 8.290 nan 0.000 0.554 112 P HA 0.190 nan 4.420 nan 0.000 0.264 112 P C 0.187 177.502 177.300 0.025 0.000 1.183 112 P CA 0.597 63.722 63.100 0.041 0.000 0.763 112 P CB 0.150 31.873 31.700 0.039 0.000 0.807 113 N N 0.284 118.994 118.700 0.017 0.000 2.740 113 N HA -0.136 7.000 4.740 3.993 0.000 0.248 113 N C -0.132 175.349 175.510 -0.047 0.000 1.062 113 N CA 1.565 54.599 53.050 -0.027 0.000 0.704 113 N CB -2.027 36.463 38.487 0.005 0.000 0.968 113 N HN 0.592 nan 8.380 nan 0.000 0.547 114 T N -3.894 110.621 114.554 -0.064 0.000 3.380 114 T HA 0.167 6.913 4.350 3.993 0.000 0.289 114 T C 0.158 174.806 174.700 -0.087 0.000 1.012 114 T CA -0.655 61.416 62.100 -0.048 0.000 0.944 114 T CB 0.366 69.232 68.868 -0.004 0.000 1.172 114 T HN 0.042 nan 8.240 nan 0.000 0.502 115 N N 1.172 119.712 118.700 -0.267 0.000 2.492 115 N HA 0.432 7.568 4.740 3.993 0.000 0.260 115 N C 0.714 176.136 175.510 -0.147 0.000 1.215 115 N CA 0.484 53.307 53.050 -0.378 0.000 0.923 115 N CB 1.657 39.490 38.487 -1.090 0.000 1.092 115 N HN 0.592 nan 8.380 nan 0.000 0.448 116 G N 0.150 109.009 108.800 0.098 0.000 2.890 116 G HA2 0.062 6.417 3.960 3.993 0.000 0.199 116 G HA3 0.062 6.417 3.960 3.993 0.000 0.199 116 G C 0.586 175.691 174.900 0.342 0.000 1.729 116 G CA 0.112 45.353 45.100 0.236 0.000 0.767 116 G HN 0.528 nan 8.290 nan 0.000 0.804 117 S N -0.804 115.051 115.700 0.258 0.000 2.554 117 S HA 0.272 7.138 4.470 3.993 0.000 0.227 117 S C 0.742 175.691 174.600 0.582 0.000 1.050 117 S CA -0.097 58.357 58.200 0.423 0.000 0.927 117 S CB 0.133 63.509 63.200 0.293 0.000 0.859 117 S HN 0.387 nan 8.310 nan 0.000 0.494 118 Q N 1.320 121.329 119.800 0.347 0.000 2.364 118 Q HA 0.480 7.215 4.340 3.993 0.000 0.267 118 Q C -0.807 175.456 176.000 0.439 0.000 0.999 118 Q CA 0.064 56.044 55.803 0.295 0.000 0.886 118 Q CB 0.487 29.323 28.738 0.164 0.000 1.243 118 Q HN 0.663 nan 8.270 nan 0.000 0.415 119 F N -0.065 120.069 119.950 0.306 0.000 2.664 119 F HA 0.773 7.689 4.527 3.982 0.000 0.317 119 F C -1.332 174.647 175.800 0.298 0.000 1.108 119 F CA -1.659 56.535 58.000 0.323 0.000 0.957 119 F CB 1.051 40.305 39.000 0.423 0.000 1.365 119 F HN 0.393 nan 8.300 nan 0.000 0.475 120 F N -0.183 119.896 119.950 0.215 0.000 2.603 120 F HA 0.841 7.763 4.527 3.991 0.000 0.317 120 F C -1.601 174.290 175.800 0.151 0.000 1.066 120 F CA -2.048 55.982 58.000 0.049 0.000 0.941 120 F CB 1.419 40.336 39.000 -0.139 0.000 1.291 120 F HN 0.463 nan 8.300 nan 0.000 0.472 121 I N 2.565 123.268 120.570 0.222 0.000 2.330 121 I HA 0.318 6.884 4.170 3.993 0.000 0.289 121 I C -0.631 175.443 176.117 -0.071 0.000 1.001 121 I CA -0.676 60.629 61.300 0.009 0.000 1.193 121 I CB 1.220 39.252 38.000 0.053 0.000 1.345 121 I HN 0.661 nan 8.210 nan 0.000 0.461 122 C N 3.778 122.995 119.300 -0.138 0.000 2.644 122 C HA 0.220 7.075 4.460 3.993 0.000 0.417 122 C C 1.702 176.472 174.990 -0.365 0.000 1.304 122 C CA -0.272 58.657 59.018 -0.148 0.000 2.035 122 C CB 0.193 27.897 27.740 -0.060 0.000 2.673 122 C HN 0.867 nan 8.230 nan 0.000 0.602 123 T N -1.612 112.786 114.554 -0.260 0.000 3.182 123 T HA 0.282 7.027 4.350 3.993 0.000 0.277 123 T C 0.101 174.884 174.700 0.139 0.000 1.013 123 T CA -0.116 61.820 62.100 -0.273 0.000 0.900 123 T CB 0.100 68.923 68.868 -0.076 0.000 1.098 123 T HN 0.748 nan 8.240 nan 0.000 0.543 124 T N 0.559 115.177 114.554 0.106 0.000 2.769 124 T HA 0.387 7.132 4.350 3.993 0.000 0.306 124 T C -1.915 172.841 174.700 0.094 0.000 1.400 124 T CA -0.846 61.359 62.100 0.174 0.000 1.007 124 T CB 1.963 70.978 68.868 0.245 0.000 1.392 124 T HN 0.263 nan 8.240 nan 0.000 0.500 125 K N 1.457 121.906 120.400 0.082 0.000 2.383 125 K HA 0.400 7.116 4.320 3.993 0.000 0.286 125 K C -0.847 175.629 176.600 -0.206 0.000 1.051 125 K CA -0.208 56.073 56.287 -0.010 0.000 0.974 125 K CB -0.138 32.382 32.500 0.033 0.000 0.968 125 K HN 0.586 nan 8.250 nan 0.000 0.475 126 C N 5.128 124.161 119.300 -0.445 0.000 3.276 126 C HA 0.168 7.024 4.460 3.993 0.000 0.226 126 C C 0.475 174.832 174.990 -1.056 0.000 1.502 126 C CA -0.935 57.298 59.018 -1.308 0.000 1.488 126 C CB -0.648 26.564 27.740 -0.880 0.000 2.014 126 C HN 0.885 nan 8.230 nan 0.000 0.492 127 D N 1.637 121.690 120.400 -0.578 0.000 2.228 127 D HA -0.164 6.871 4.640 3.993 0.000 0.203 127 D C 1.700 177.946 176.300 -0.091 0.000 0.988 127 D CA 1.390 55.288 54.000 -0.169 0.000 0.864 127 D CB -0.063 40.750 40.800 0.021 0.000 0.928 127 D HN 0.878 nan 8.370 nan 0.000 0.469 128 W N 0.489 121.821 121.300 0.053 0.000 2.468 128 W HA 0.034 7.090 4.660 3.993 0.000 0.262 128 W C 1.265 177.800 176.519 0.026 0.000 1.241 128 W CA 0.213 57.576 57.345 0.031 0.000 1.232 128 W CB -0.866 28.603 29.460 0.016 0.000 1.124 128 W HN -0.079 nan 8.180 nan 0.000 0.597 129 L N 0.891 121.946 121.223 -0.281 0.000 2.509 129 L HA 0.072 6.808 4.340 3.993 0.000 0.222 129 L C 0.364 177.232 176.870 -0.004 0.000 1.123 129 L CA 0.083 54.818 54.840 -0.175 0.000 0.856 129 L CB -0.806 40.880 42.059 -0.622 0.000 0.985 129 L HN -0.213 nan 8.230 nan 0.000 0.456 130 D N 1.076 121.529 120.400 0.089 0.000 2.455 130 D HA 0.221 7.257 4.640 3.993 0.000 0.241 130 D C 1.284 177.649 176.300 0.107 0.000 1.138 130 D CA 1.266 55.416 54.000 0.251 0.000 0.877 130 D CB 1.104 42.012 40.800 0.181 0.000 1.187 130 D HN 0.250 nan 8.370 nan 0.000 0.451 131 G N 2.079 110.919 108.800 0.067 0.000 2.179 131 G HA2 -0.369 5.987 3.960 3.993 0.000 0.260 131 G HA3 -0.369 5.987 3.960 3.993 0.000 0.260 131 G C 1.021 175.615 174.900 -0.511 0.000 0.977 131 G CA 0.584 45.420 45.100 -0.440 0.000 0.641 131 G HN 0.534 nan 8.290 nan 0.000 0.533 132 K N -0.920 119.435 120.400 -0.076 0.000 2.399 132 K HA 0.234 6.950 4.320 3.993 0.000 0.196 132 K C 0.269 176.802 176.600 -0.111 0.000 1.117 132 K CA 0.333 56.546 56.287 -0.124 0.000 0.965 132 K CB 0.648 33.071 32.500 -0.128 0.000 0.983 132 K HN 0.564 nan 8.250 nan 0.000 0.531 133 H N -0.353 119.012 119.070 0.492 0.000 2.679 133 H HA 0.263 7.214 4.556 3.991 0.000 0.360 133 H C -1.180 174.440 175.328 0.486 0.000 1.105 133 H CA -0.768 55.592 56.048 0.520 0.000 1.196 133 H CB 2.094 32.228 29.762 0.619 0.000 1.636 133 H HN -0.250 nan 8.280 nan 0.000 0.531 134 V N 4.027 124.146 119.914 0.342 0.000 2.405 134 V HA 0.061 6.577 4.120 3.993 0.000 0.264 134 V C 0.090 176.265 176.094 0.135 0.000 1.048 134 V CA -0.395 61.953 62.300 0.080 0.000 0.966 134 V CB 0.494 32.254 31.823 -0.105 0.000 1.015 134 V HN 0.494 nan 8.190 nan 0.000 0.477 135 V N 7.028 126.926 119.914 -0.026 0.000 2.614 135 V HA 0.236 6.751 4.120 3.993 0.000 0.291 135 V C 0.547 176.605 176.094 -0.059 0.000 1.049 135 V CA 0.241 62.413 62.300 -0.214 0.000 1.038 135 V CB 0.748 32.324 31.823 -0.412 0.000 0.980 135 V HN 0.944 nan 8.190 nan 0.000 0.481 136 F N 1.438 121.250 119.950 -0.230 0.000 2.915 136 F HA 0.798 7.724 4.527 3.999 0.000 0.347 136 F C 0.438 176.104 175.800 -0.224 0.000 1.104 136 F CA 0.100 57.987 58.000 -0.188 0.000 1.126 136 F CB 0.176 39.090 39.000 -0.143 0.000 1.145 136 F HN 0.640 nan 8.300 nan 0.000 0.541 137 G N 0.597 109.000 108.800 -0.661 0.000 2.428 137 G HA2 0.582 6.938 3.960 3.993 0.000 0.304 137 G HA3 0.582 6.938 3.960 3.993 0.000 0.304 137 G C -2.100 172.510 174.900 -0.482 0.000 1.303 137 G CA -1.116 43.681 45.100 -0.504 0.000 0.825 137 G HN 0.332 nan 8.290 nan 0.000 0.484 138 R N -0.916 119.375 120.500 -0.349 0.000 2.594 138 R HA 0.526 7.261 4.340 3.993 0.000 0.265 138 R C -1.092 175.097 176.300 -0.185 0.000 1.070 138 R CA -0.630 55.313 56.100 -0.261 0.000 0.909 138 R CB 2.200 32.397 30.300 -0.171 0.000 1.243 138 R HN 0.521 nan 8.270 nan 0.000 0.455 139 V N 4.695 124.526 119.914 -0.139 0.000 2.540 139 V HA -0.002 6.514 4.120 3.993 0.000 0.297 139 V C 1.221 177.311 176.094 -0.007 0.000 1.024 139 V CA 0.486 62.753 62.300 -0.054 0.000 1.105 139 V CB 1.158 32.989 31.823 0.013 0.000 0.938 139 V HN 0.710 nan 8.190 nan 0.000 0.482 140 V N 0.308 120.217 119.914 -0.008 0.000 3.635 140 V HA 0.455 6.971 4.120 3.993 0.000 0.266 140 V C 0.277 176.380 176.094 0.014 0.000 1.316 140 V CA 0.463 62.764 62.300 0.001 0.000 1.060 140 V CB 0.658 32.472 31.823 -0.015 0.000 0.820 140 V HN 0.775 nan 8.190 nan 0.000 0.447 141 D N -0.977 119.437 120.400 0.023 0.000 2.602 141 D HA 0.587 7.623 4.640 3.993 0.000 0.236 141 D C 0.522 176.851 176.300 0.049 0.000 1.209 141 D CA 0.569 54.585 54.000 0.027 0.000 0.831 141 D CB 1.827 42.635 40.800 0.013 0.000 1.478 141 D HN 0.594 nan 8.370 nan 0.000 0.438 142 G N 1.561 110.390 108.800 0.048 0.000 2.149 142 G HA2 -0.308 6.047 3.960 3.993 0.000 0.235 142 G HA3 -0.308 6.047 3.960 3.993 0.000 0.235 142 G C 0.779 175.740 174.900 0.102 0.000 1.018 142 G CA 0.797 45.938 45.100 0.067 0.000 0.728 142 G HN 0.449 nan 8.290 nan 0.000 0.508 143 Q N 0.674 120.538 119.800 0.106 0.000 2.135 143 Q HA -0.099 6.636 4.340 3.993 0.000 0.204 143 Q C 2.590 178.664 176.000 0.123 0.000 0.981 143 Q CA 1.953 57.866 55.803 0.184 0.000 0.856 143 Q CB -0.234 28.498 28.738 -0.009 0.000 0.902 143 Q HN 0.841 nan 8.270 nan 0.000 0.425 144 N N -0.112 118.611 118.700 0.038 0.000 2.205 144 N HA -0.144 6.992 4.740 3.993 0.000 0.186 144 N C 1.497 177.041 175.510 0.057 0.000 1.015 144 N CA 1.704 54.771 53.050 0.028 0.000 0.862 144 N CB -0.527 37.965 38.487 0.007 0.000 0.986 144 N HN 0.178 nan 8.380 nan 0.000 0.429 145 V N 0.982 120.938 119.914 0.069 0.000 2.379 145 V HA -0.125 6.390 4.120 3.993 0.000 0.245 145 V C 2.743 178.865 176.094 0.047 0.000 1.044 145 V CA 0.953 63.288 62.300 0.059 0.000 1.036 145 V CB -0.429 31.438 31.823 0.074 0.000 0.664 145 V HN 0.111 nan 8.190 nan 0.000 0.453 146 V N 0.041 120.009 119.914 0.091 0.000 2.343 146 V HA -0.287 6.229 4.120 3.993 0.000 0.247 146 V C 2.431 178.578 176.094 0.089 0.000 1.051 146 V CA 2.107 64.445 62.300 0.063 0.000 1.036 146 V CB -0.732 31.166 31.823 0.125 0.000 0.654 146 V HN 0.536 nan 8.190 nan 0.000 0.451 147 K N -0.105 120.398 120.400 0.172 0.000 2.097 147 K HA -0.146 6.570 4.320 3.993 0.000 0.205 147 K C 2.223 178.860 176.600 0.062 0.000 1.050 147 K CA 1.138 57.507 56.287 0.138 0.000 0.938 147 K CB -0.218 32.349 32.500 0.112 0.000 0.718 147 K HN 0.379 nan 8.250 nan 0.000 0.442 148 K N 0.619 121.044 120.400 0.041 0.000 2.160 148 K HA -0.118 6.597 4.320 3.993 0.000 0.206 148 K C 2.010 178.612 176.600 0.004 0.000 1.047 148 K CA 1.460 57.759 56.287 0.020 0.000 0.930 148 K CB -0.112 32.399 32.500 0.018 0.000 0.720 148 K HN 0.178 nan 8.250 nan 0.000 0.450 149 M N 0.551 120.138 119.600 -0.022 0.000 2.267 149 M HA -0.191 6.685 4.480 3.993 0.000 0.263 149 M C 1.564 177.853 176.300 -0.019 0.000 1.063 149 M CA 1.470 56.739 55.300 -0.052 0.000 1.090 149 M CB -0.293 32.223 32.600 -0.140 0.000 1.392 149 M HN 0.159 nan 8.290 nan 0.000 0.422 150 E N 0.222 120.425 120.200 0.006 0.000 2.204 150 E HA -0.159 6.586 4.350 3.993 0.000 0.195 150 E C 2.015 178.628 176.600 0.022 0.000 0.990 150 E CA 1.567 57.981 56.400 0.023 0.000 0.821 150 E CB -0.196 29.530 29.700 0.044 0.000 0.750 150 E HN 0.600 nan 8.360 nan 0.000 0.477 151 S N 0.708 116.419 115.700 0.018 0.000 2.440 151 S HA -0.122 6.743 4.470 3.993 0.000 0.238 151 S C 1.946 176.556 174.600 0.017 0.000 1.010 151 S CA 1.235 59.446 58.200 0.018 0.000 0.972 151 S CB -0.293 62.917 63.200 0.016 0.000 0.774 151 S HN 0.236 nan 8.310 nan 0.000 0.501 152 V N -2.271 117.652 119.914 0.015 0.000 3.276 152 V HA 0.650 7.166 4.120 3.993 0.000 0.319 152 V C 0.777 176.883 176.094 0.020 0.000 1.427 152 V CA -0.287 62.024 62.300 0.018 0.000 1.102 152 V CB -0.352 31.483 31.823 0.019 0.000 1.020 152 V HN 0.407 nan 8.190 nan 0.000 0.456 153 G N 0.811 109.623 108.800 0.020 0.000 2.557 153 G HA2 0.705 7.061 3.960 3.993 0.000 0.302 153 G HA3 0.705 7.061 3.960 3.993 0.000 0.302 153 G C -0.382 174.536 174.900 0.030 0.000 1.311 153 G CA 0.154 45.269 45.100 0.025 0.000 1.030 153 G HN 1.058 nan 8.290 nan 0.000 0.509 154 S N -1.927 113.794 115.700 0.035 0.000 2.615 154 S HA 0.387 7.253 4.470 3.993 0.000 0.269 154 S C 0.506 175.131 174.600 0.042 0.000 1.161 154 S CA -0.806 57.414 58.200 0.034 0.000 0.817 154 S CB 1.958 65.175 63.200 0.028 0.000 1.131 154 S HN 0.503 nan 8.310 nan 0.000 0.467 155 K N 0.995 121.415 120.400 0.034 0.000 2.103 155 K HA -0.095 6.621 4.320 3.993 0.000 0.207 155 K C 2.225 178.844 176.600 0.032 0.000 1.048 155 K CA 1.770 58.076 56.287 0.032 0.000 0.930 155 K CB -0.375 32.133 32.500 0.013 0.000 0.716 155 K HN 0.754 nan 8.250 nan 0.000 0.444 156 S N -0.834 114.882 115.700 0.027 0.000 2.453 156 S HA 0.022 6.887 4.470 3.993 0.000 0.231 156 S C 1.584 176.210 174.600 0.043 0.000 1.005 156 S CA 0.878 59.094 58.200 0.027 0.000 0.949 156 S CB 0.199 63.412 63.200 0.020 0.000 0.774 156 S HN 0.473 nan 8.310 nan 0.000 0.510 157 G N 1.015 109.843 108.800 0.048 0.000 2.218 157 G HA2 -0.252 6.104 3.960 3.993 0.000 0.216 157 G HA3 -0.252 6.104 3.960 3.993 0.000 0.216 157 G C 0.011 174.932 174.900 0.035 0.000 0.994 157 G CA 0.035 45.163 45.100 0.046 0.000 0.637 157 G HN 0.716 nan 8.290 nan 0.000 0.505 158 K N 1.235 121.656 120.400 0.036 0.000 2.484 158 K HA 0.398 7.114 4.320 3.993 0.000 0.280 158 K C 0.377 176.998 176.600 0.035 0.000 1.013 158 K CA -0.071 56.238 56.287 0.037 0.000 1.029 158 K CB 0.466 32.985 32.500 0.031 0.000 0.902 158 K HN 0.064 nan 8.250 nan 0.000 0.481 159 V N 5.688 125.627 119.914 0.041 0.000 2.509 159 V HA 0.107 6.623 4.120 3.993 0.000 0.284 159 V C 0.829 176.945 176.094 0.037 0.000 1.047 159 V CA -0.304 62.020 62.300 0.040 0.000 0.952 159 V CB 1.521 33.376 31.823 0.054 0.000 0.988 159 V HN 0.861 nan 8.190 nan 0.000 0.469 160 K N 2.026 122.445 120.400 0.031 0.000 2.284 160 K HA 0.245 6.961 4.320 3.993 0.000 0.198 160 K C 0.178 176.795 176.600 0.028 0.000 1.048 160 K CA 0.545 56.848 56.287 0.027 0.000 0.987 160 K CB 0.476 32.990 32.500 0.023 0.000 0.800 160 K HN 0.708 nan 8.250 nan 0.000 0.486 161 E N 0.641 120.860 120.200 0.031 0.000 2.383 161 E HA 0.244 6.990 4.350 3.993 0.000 0.275 161 E C -2.802 173.823 176.600 0.042 0.000 0.918 161 E CA -2.504 53.915 56.400 0.033 0.000 0.764 161 E CB 2.056 31.773 29.700 0.029 0.000 1.252 161 E HN -0.134 nan 8.360 nan 0.000 0.449 162 P HA 0.006 nan 4.420 nan 0.000 0.264 162 P C -0.549 176.792 177.300 0.067 0.000 1.193 162 P CA 0.031 63.165 63.100 0.057 0.000 0.763 162 P CB 0.456 32.185 31.700 0.049 0.000 0.810 163 V N 5.736 125.706 119.914 0.094 0.000 2.293 163 V HA 0.264 6.779 4.120 3.993 0.000 0.275 163 V C 0.367 176.569 176.094 0.179 0.000 1.021 163 V CA -0.470 61.898 62.300 0.114 0.000 0.815 163 V CB 0.862 32.745 31.823 0.100 0.000 1.025 163 V HN 0.398 nan 8.190 nan 0.000 0.448 164 I N 5.192 125.847 120.570 0.142 0.000 2.441 164 I HA 0.458 7.023 4.170 3.993 0.000 0.295 164 I C 0.201 176.405 176.117 0.144 0.000 0.994 164 I CA -0.883 60.495 61.300 0.129 0.000 1.144 164 I CB 2.258 40.307 38.000 0.082 0.000 1.314 164 I HN 0.427 nan 8.210 nan 0.000 0.445 165 I N 4.790 125.425 120.570 0.108 0.000 2.293 165 I HA 0.043 6.609 4.170 3.993 0.000 0.299 165 I C 1.373 177.575 176.117 0.143 0.000 1.153 165 I CA 0.242 61.590 61.300 0.079 0.000 1.302 165 I CB 0.139 38.054 38.000 -0.142 0.000 1.460 165 I HN 0.562 nan 8.210 nan 0.000 0.552 166 S N 4.937 120.743 115.700 0.177 0.000 2.428 166 S HA 0.026 6.892 4.470 3.993 0.000 0.230 166 S C 0.854 175.642 174.600 0.313 0.000 1.014 166 S CA 0.870 59.191 58.200 0.202 0.000 0.957 166 S CB -0.026 63.271 63.200 0.162 0.000 0.784 166 S HN 0.617 nan 8.310 nan 0.000 0.499 167 R N -0.339 120.325 120.500 0.275 0.000 2.629 167 R HA 0.485 7.221 4.340 3.993 0.000 0.266 167 R C -1.926 174.439 176.300 0.109 0.000 1.051 167 R CA -0.522 55.688 56.100 0.183 0.000 0.895 167 R CB 1.411 31.848 30.300 0.229 0.000 1.246 167 R HN 0.392 nan 8.270 nan 0.000 0.459 168 C N 0.263 119.461 119.300 -0.171 0.000 3.311 168 C HA 1.029 7.884 4.460 3.993 0.000 0.325 168 C C 0.002 174.520 174.990 -0.787 0.000 1.352 168 C CA 0.045 58.727 59.018 -0.560 0.000 1.308 168 C CB 1.141 28.868 27.740 -0.022 0.000 1.619 168 C HN 1.089 nan 8.230 nan 0.000 0.469 169 G N 0.266 108.390 108.800 -1.126 0.000 2.336 169 G HA2 0.502 6.858 3.960 3.993 0.000 0.286 169 G HA3 0.502 6.858 3.960 3.993 0.000 0.286 169 G C -2.217 172.532 174.900 -0.251 0.000 1.269 169 G CA -0.218 44.580 45.100 -0.504 0.000 0.873 169 G HN 1.127 nan 8.290 nan 0.000 0.494 170 E N -0.607 119.620 120.200 0.046 0.000 2.195 170 E HA 0.689 7.434 4.350 3.993 0.000 0.271 170 E C -0.661 176.067 176.600 0.213 0.000 0.923 170 E CA -0.701 55.768 56.400 0.116 0.000 0.790 170 E CB 1.587 31.307 29.700 0.035 0.000 1.155 170 E HN 0.431 nan 8.360 nan 0.000 0.402 171 L N 3.925 125.254 121.223 0.177 0.000 2.334 171 L HA 0.495 7.231 4.340 3.993 0.000 0.270 171 L C 0.484 177.384 176.870 0.049 0.000 1.018 171 L CA -1.023 53.878 54.840 0.101 0.000 0.811 171 L CB 1.259 43.360 42.059 0.070 0.000 1.271 171 L HN 0.588 nan 8.230 nan 0.000 0.443 172 I N 0.000 120.583 120.570 0.021 0.000 2.984 172 I HA 0.000 6.566 4.170 3.993 0.000 0.288 172 I CA 0.000 61.306 61.300 0.010 0.000 1.566 172 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 172 I HN 0.000 nan 8.210 nan 0.000 0.494