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 1g27_1_C DATA FIRST_RESID 1 DATA SEQUENCE SVLQVLHIPD ERLRKVAKPV EEVNAEIQRI VDDMFETMYA EEGIGLAATQ DATA SEQUENCE VDIHQRIIVI DVSENRDERL VLINPELLEK SGETGIEEGC LSIPEQRALV DATA SEQUENCE PRAEKVKIRA LDRDGKPFEL EADGLLAICI QHEMDHLVGK LFMDYLSPLK DATA SEQUENCE QQRIRQKVEK LDRL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.621 174.600 0.035 0.000 1.055 1 S CA 0.000 58.219 58.200 0.032 0.000 1.107 1 S CB 0.000 63.213 63.200 0.021 0.000 0.593 2 V N 5.219 125.152 119.914 0.032 0.000 2.427 2 V HA 0.355 4.469 4.120 -0.011 0.000 0.268 2 V C 0.213 176.315 176.094 0.013 0.000 1.046 2 V CA -0.085 62.234 62.300 0.031 0.000 0.970 2 V CB 0.383 32.227 31.823 0.035 0.000 1.001 2 V HN 0.671 nan 8.190 nan 0.000 0.476 3 L N 4.149 125.374 121.223 0.003 0.000 2.454 3 L HA 0.469 4.802 4.340 -0.011 0.000 0.256 3 L C 0.361 177.220 176.870 -0.018 0.000 1.136 3 L CA -0.477 54.355 54.840 -0.012 0.000 0.804 3 L CB 0.645 42.688 42.059 -0.026 0.000 1.181 3 L HN 0.538 nan 8.230 nan 0.000 0.469 4 Q N 0.281 120.063 119.800 -0.030 0.000 2.261 4 Q HA 0.350 4.684 4.340 -0.011 0.000 0.252 4 Q C -1.198 174.772 176.000 -0.051 0.000 0.915 4 Q CA -0.469 55.307 55.803 -0.044 0.000 0.915 4 Q CB 1.659 30.364 28.738 -0.055 0.000 1.204 4 Q HN 0.355 nan 8.270 nan 0.000 0.421 5 V N 5.538 125.424 119.914 -0.048 0.000 2.407 5 V HA 0.234 4.348 4.120 -0.011 0.000 0.278 5 V C 0.101 176.165 176.094 -0.049 0.000 1.037 5 V CA -0.524 61.766 62.300 -0.016 0.000 0.900 5 V CB 0.982 32.846 31.823 0.068 0.000 0.983 5 V HN 0.722 nan 8.190 nan 0.000 0.459 6 L N 5.567 126.785 121.223 -0.009 0.000 2.439 6 L HA 0.378 4.711 4.340 -0.011 0.000 0.269 6 L C 0.214 177.202 176.870 0.196 0.000 1.179 6 L CA 0.110 54.953 54.840 0.005 0.000 0.828 6 L CB 0.098 42.174 42.059 0.028 0.000 1.106 6 L HN 0.641 nan 8.230 nan 0.000 0.467 7 H N 1.404 120.484 119.070 0.018 0.000 2.679 7 H HA 0.455 5.004 4.556 -0.012 0.000 0.367 7 H C -0.299 175.039 175.328 0.018 0.000 1.162 7 H CA -1.269 54.793 56.048 0.024 0.000 1.181 7 H CB 2.052 31.828 29.762 0.022 0.000 1.693 7 H HN 0.483 nan 8.280 nan 0.000 0.538 8 I N 0.716 121.366 120.570 0.133 0.000 2.993 8 I HA 0.077 4.240 4.170 -0.011 0.000 0.286 8 I C -1.823 174.335 176.117 0.069 0.000 1.215 8 I CA -1.586 59.751 61.300 0.062 0.000 1.393 8 I CB 0.236 38.240 38.000 0.007 0.000 1.371 8 I HN 0.475 nan 8.210 nan 0.000 0.602 9 P HA 0.061 nan 4.420 nan 0.000 0.249 9 P C -0.316 176.996 177.300 0.021 0.000 1.583 9 P CA -0.084 63.026 63.100 0.018 0.000 0.988 9 P CB -0.185 31.518 31.700 0.005 0.000 1.530 10 D N 1.925 122.347 120.400 0.036 0.000 2.662 10 D HA -0.109 4.525 4.640 -0.011 0.000 0.233 10 D C 1.180 177.494 176.300 0.023 0.000 1.129 10 D CA 0.650 54.667 54.000 0.030 0.000 0.851 10 D CB 0.822 41.645 40.800 0.040 0.000 1.152 10 D HN 0.243 nan 8.370 nan 0.000 0.507 11 E N 3.752 123.958 120.200 0.010 0.000 2.268 11 E HA -0.179 4.165 4.350 -0.011 0.000 0.195 11 E C 1.647 178.246 176.600 -0.002 0.000 0.995 11 E CA 0.545 56.944 56.400 -0.002 0.000 0.836 11 E CB 0.141 29.833 29.700 -0.013 0.000 0.763 11 E HN 0.501 nan 8.360 nan 0.000 0.491 12 R N 0.578 121.086 120.500 0.014 0.000 2.148 12 R HA 0.002 4.336 4.340 -0.011 0.000 0.227 12 R C 2.291 178.644 176.300 0.088 0.000 1.103 12 R CA 0.484 56.599 56.100 0.026 0.000 0.983 12 R CB -0.231 30.120 30.300 0.085 0.000 0.874 12 R HN 0.140 nan 8.270 nan 0.000 0.451 13 L N 0.582 121.855 121.223 0.083 0.000 2.549 13 L HA -0.105 4.229 4.340 -0.011 0.000 0.230 13 L C 1.682 178.602 176.870 0.084 0.000 1.162 13 L CA 0.784 55.685 54.840 0.102 0.000 0.834 13 L CB -0.046 42.067 42.059 0.090 0.000 0.947 13 L HN 0.084 nan 8.230 nan 0.000 0.452 14 R N -0.153 120.371 120.500 0.039 0.000 2.362 14 R HA 0.166 4.499 4.340 -0.011 0.000 0.227 14 R C 0.160 176.455 176.300 -0.008 0.000 0.905 14 R CA 0.026 56.132 56.100 0.011 0.000 1.067 14 R CB 0.077 30.370 30.300 -0.012 0.000 1.078 14 R HN 0.287 nan 8.270 nan 0.000 0.516 15 K N 0.815 121.201 120.400 -0.024 0.000 2.237 15 K HA 0.246 4.559 4.320 -0.011 0.000 0.270 15 K C -0.127 176.474 176.600 0.002 0.000 1.015 15 K CA -0.265 55.973 56.287 -0.082 0.000 0.949 15 K CB 1.578 33.884 32.500 -0.324 0.000 0.976 15 K HN -0.270 nan 8.250 nan 0.000 0.472 16 V N 2.550 122.458 119.914 -0.011 0.000 2.432 16 V HA 0.251 4.364 4.120 -0.011 0.000 0.275 16 V C 0.196 176.319 176.094 0.049 0.000 1.043 16 V CA -0.705 61.610 62.300 0.025 0.000 0.925 16 V CB 1.022 32.849 31.823 0.006 0.000 0.985 16 V HN 0.906 nan 8.190 nan 0.000 0.466 17 A N 6.143 129.016 122.820 0.088 0.000 2.351 17 A HA 0.473 4.787 4.320 -0.011 0.000 0.257 17 A C 0.274 177.895 177.584 0.061 0.000 1.087 17 A CA -0.368 51.733 52.037 0.106 0.000 0.798 17 A CB 0.298 19.355 19.000 0.095 0.000 1.033 17 A HN 0.807 nan 8.150 nan 0.000 0.488 18 K N 2.016 122.451 120.400 0.060 0.000 2.118 18 K HA 0.407 4.721 4.320 -0.011 0.000 0.267 18 K C -2.583 174.034 176.600 0.028 0.000 0.991 18 K CA -1.721 54.588 56.287 0.036 0.000 0.916 18 K CB 0.813 33.333 32.500 0.033 0.000 1.041 18 K HN 0.484 nan 8.250 nan 0.000 0.455 19 P HA 0.003 nan 4.420 nan 0.000 0.272 19 P C -0.299 177.009 177.300 0.015 0.000 1.223 19 P CA -0.311 62.797 63.100 0.014 0.000 0.784 19 P CB 0.486 32.191 31.700 0.009 0.000 0.923 20 V N 3.711 123.634 119.914 0.014 0.000 2.508 20 V HA -0.018 4.096 4.120 -0.011 0.000 0.281 20 V C 1.918 178.021 176.094 0.014 0.000 1.041 20 V CA 0.388 62.697 62.300 0.015 0.000 1.016 20 V CB 0.352 32.184 31.823 0.016 0.000 0.984 20 V HN 0.579 nan 8.190 nan 0.000 0.478 21 E N 3.057 123.265 120.200 0.014 0.000 2.007 21 E HA -0.083 4.260 4.350 -0.011 0.000 0.194 21 E C 0.876 177.485 176.600 0.014 0.000 0.999 21 E CA 1.133 57.541 56.400 0.013 0.000 0.811 21 E CB 0.270 29.978 29.700 0.012 0.000 0.762 21 E HN 0.857 nan 8.360 nan 0.000 0.450 22 E N -0.530 119.680 120.200 0.016 0.000 2.343 22 E HA 0.183 4.527 4.350 -0.011 0.000 0.278 22 E C -1.208 175.405 176.600 0.021 0.000 0.910 22 E CA -0.414 55.998 56.400 0.018 0.000 0.757 22 E CB 1.840 31.550 29.700 0.017 0.000 1.218 22 E HN -0.194 nan 8.360 nan 0.000 0.435 23 V N 5.521 125.451 119.914 0.026 0.000 2.397 23 V HA 0.178 4.291 4.120 -0.011 0.000 0.262 23 V C 0.470 176.580 176.094 0.027 0.000 1.047 23 V CA 0.144 62.462 62.300 0.030 0.000 1.003 23 V CB -0.757 31.090 31.823 0.040 0.000 1.037 23 V HN 0.666 nan 8.190 nan 0.000 0.480 24 N N 3.750 122.464 118.700 0.025 0.000 2.831 24 N HA 0.602 5.336 4.740 -0.011 0.000 0.276 24 N C 0.978 176.502 175.510 0.023 0.000 1.416 24 N CA -0.364 52.700 53.050 0.022 0.000 0.799 24 N CB 2.156 40.653 38.487 0.018 0.000 1.554 24 N HN 0.308 nan 8.380 nan 0.000 0.541 25 A N 0.210 123.042 122.820 0.021 0.000 1.948 25 A HA -0.246 4.067 4.320 -0.011 0.000 0.220 25 A C 1.931 179.528 177.584 0.021 0.000 1.177 25 A CA 1.691 53.741 52.037 0.022 0.000 0.636 25 A CB -0.994 18.017 19.000 0.018 0.000 0.815 25 A HN 0.869 nan 8.150 nan 0.000 0.449 26 E N -0.481 119.730 120.200 0.018 0.000 2.070 26 E HA -0.212 4.131 4.350 -0.011 0.000 0.197 26 E C 1.866 178.476 176.600 0.016 0.000 1.004 26 E CA 1.523 57.932 56.400 0.015 0.000 0.805 26 E CB -0.178 29.529 29.700 0.013 0.000 0.744 26 E HN 0.477 nan 8.360 nan 0.000 0.451 27 I N 1.514 122.095 120.570 0.018 0.000 2.113 27 I HA -0.294 3.870 4.170 -0.011 0.000 0.238 27 I C 2.470 178.604 176.117 0.028 0.000 1.070 27 I CA 1.427 62.739 61.300 0.020 0.000 1.332 27 I CB -1.392 36.622 38.000 0.023 0.000 1.044 27 I HN 0.200 nan 8.210 nan 0.000 0.402 28 Q N -0.398 119.424 119.800 0.036 0.000 2.308 28 Q HA -0.237 4.096 4.340 -0.011 0.000 0.209 28 Q C 2.281 178.312 176.000 0.052 0.000 0.985 28 Q CA 1.242 57.074 55.803 0.048 0.000 0.881 28 Q CB -0.221 28.544 28.738 0.044 0.000 0.917 28 Q HN 0.447 nan 8.270 nan 0.000 0.443 29 R N 0.560 121.083 120.500 0.038 0.000 2.140 29 R HA -0.022 4.311 4.340 -0.011 0.000 0.213 29 R C 1.905 178.226 176.300 0.035 0.000 1.059 29 R CA 0.488 56.611 56.100 0.037 0.000 1.000 29 R CB 0.078 30.394 30.300 0.026 0.000 0.910 29 R HN 0.216 nan 8.270 nan 0.000 0.455 30 I N 0.555 121.138 120.570 0.022 0.000 2.202 30 I HA -0.230 3.933 4.170 -0.011 0.000 0.242 30 I C 2.295 178.417 176.117 0.009 0.000 1.091 30 I CA 0.793 62.096 61.300 0.005 0.000 1.368 30 I CB -0.214 37.778 38.000 -0.012 0.000 1.058 30 I HN -0.062 nan 8.210 nan 0.000 0.410 31 V N 0.927 120.856 119.914 0.024 0.000 2.231 31 V HA -0.389 3.725 4.120 -0.011 0.000 0.250 31 V C 2.213 178.378 176.094 0.118 0.000 1.058 31 V CA 2.306 64.628 62.300 0.037 0.000 1.022 31 V CB -0.661 31.219 31.823 0.095 0.000 0.640 31 V HN 0.451 nan 8.190 nan 0.000 0.445 32 D N -0.405 120.096 120.400 0.169 0.000 2.149 32 D HA -0.175 4.458 4.640 -0.011 0.000 0.198 32 D C 1.926 178.330 176.300 0.174 0.000 0.990 32 D CA 1.551 55.683 54.000 0.220 0.000 0.839 32 D CB -0.289 40.593 40.800 0.138 0.000 0.948 32 D HN 0.473 nan 8.370 nan 0.000 0.460 33 D N -0.071 120.384 120.400 0.093 0.000 2.144 33 D HA -0.096 4.537 4.640 -0.011 0.000 0.199 33 D C 2.220 178.544 176.300 0.040 0.000 0.984 33 D CA 0.565 54.601 54.000 0.061 0.000 0.834 33 D CB -0.189 40.627 40.800 0.026 0.000 0.955 33 D HN 0.271 nan 8.370 nan 0.000 0.465 34 M N -0.622 118.975 119.600 -0.005 0.000 2.067 34 M HA -0.142 4.331 4.480 -0.011 0.000 0.260 34 M C 1.990 178.228 176.300 -0.104 0.000 1.069 34 M CA 1.083 56.327 55.300 -0.093 0.000 1.117 34 M CB -0.254 32.238 32.600 -0.180 0.000 1.334 34 M HN -0.063 nan 8.290 nan 0.000 0.407 35 F N 0.821 120.734 119.950 -0.063 0.000 2.091 35 F HA -0.264 4.257 4.527 -0.010 0.000 0.299 35 F C 2.528 178.300 175.800 -0.046 0.000 1.103 35 F CA 1.971 59.889 58.000 -0.138 0.000 1.228 35 F CB -0.678 38.339 39.000 0.027 0.000 0.984 35 F HN 0.254 nan 8.300 nan 0.000 0.477 36 E N -0.517 119.866 120.200 0.304 0.000 2.058 36 E HA -0.204 4.139 4.350 -0.011 0.000 0.194 36 E C 2.008 178.711 176.600 0.171 0.000 0.997 36 E CA 1.984 58.548 56.400 0.273 0.000 0.801 36 E CB -0.084 29.720 29.700 0.173 0.000 0.746 36 E HN 0.350 nan 8.360 nan 0.000 0.450 37 T N 1.201 115.803 114.554 0.080 0.000 2.821 37 T HA -0.188 4.155 4.350 -0.011 0.000 0.267 37 T C 1.820 176.531 174.700 0.019 0.000 1.046 37 T CA 1.415 63.539 62.100 0.039 0.000 1.139 37 T CB -0.223 68.644 68.868 -0.000 0.000 0.871 37 T HN 0.260 nan 8.240 nan 0.000 0.454 38 M N 0.121 119.693 119.600 -0.047 0.000 2.067 38 M HA -0.149 4.325 4.480 -0.011 0.000 0.260 38 M C 1.964 178.242 176.300 -0.038 0.000 1.069 38 M CA 1.797 57.030 55.300 -0.112 0.000 1.117 38 M CB -0.306 32.127 32.600 -0.278 0.000 1.334 38 M HN 0.170 nan 8.290 nan 0.000 0.407 39 Y N 0.589 120.939 120.300 0.083 0.000 2.165 39 Y HA -0.168 4.376 4.550 -0.010 0.000 0.286 39 Y C 2.719 178.646 175.900 0.045 0.000 1.155 39 Y CA 1.414 59.555 58.100 0.069 0.000 1.164 39 Y CB -1.477 37.029 38.460 0.076 0.000 0.978 39 Y HN 0.414 nan 8.280 nan 0.000 0.513 40 A N 0.325 123.263 122.820 0.198 0.000 1.865 40 A HA -0.191 4.123 4.320 -0.011 0.000 0.217 40 A C 2.063 179.699 177.584 0.086 0.000 1.191 40 A CA 1.979 54.087 52.037 0.119 0.000 0.623 40 A CB -0.530 18.524 19.000 0.090 0.000 0.826 40 A HN 0.446 nan 8.150 nan 0.000 0.444 41 E N -0.541 119.701 120.200 0.069 0.000 2.427 41 E HA -0.011 4.332 4.350 -0.011 0.000 0.196 41 E C -0.438 176.193 176.600 0.051 0.000 1.028 41 E CA 0.664 57.097 56.400 0.056 0.000 0.864 41 E CB -0.128 29.602 29.700 0.049 0.000 0.813 41 E HN 0.730 nan 8.360 nan 0.000 0.514 42 E N -0.522 119.715 120.200 0.061 0.000 2.645 42 E HA -0.110 4.233 4.350 -0.011 0.000 0.282 42 E C 0.210 176.829 176.600 0.030 0.000 1.013 42 E CA 0.329 56.765 56.400 0.060 0.000 0.842 42 E CB -1.704 28.028 29.700 0.054 0.000 1.396 42 E HN 0.302 nan 8.360 nan 0.000 0.404 43 G N 0.445 109.248 108.800 0.005 0.000 2.521 43 G HA2 0.615 4.568 3.960 -0.011 0.000 0.323 43 G HA3 0.615 4.568 3.960 -0.011 0.000 0.323 43 G C 0.837 175.711 174.900 -0.042 0.000 1.211 43 G CA -0.334 44.749 45.100 -0.029 0.000 0.979 43 G HN 0.233 nan 8.290 nan 0.000 0.490 44 I N -2.541 117.992 120.570 -0.062 0.000 4.018 44 I HA 0.543 4.706 4.170 -0.011 0.000 0.337 44 I C 0.665 176.737 176.117 -0.076 0.000 1.327 44 I CA -0.193 61.077 61.300 -0.050 0.000 1.100 44 I CB 0.475 38.451 38.000 -0.039 0.000 1.025 44 I HN 0.540 nan 8.210 nan 0.000 0.396 45 G N 1.199 109.935 108.800 -0.107 0.000 2.623 45 G HA2 0.662 4.615 3.960 -0.011 0.000 0.290 45 G HA3 0.662 4.615 3.960 -0.011 0.000 0.290 45 G C -2.252 172.580 174.900 -0.114 0.000 1.437 45 G CA -0.574 44.458 45.100 -0.114 0.000 0.798 45 G HN 0.066 nan 8.290 nan 0.000 0.488 46 L N -0.394 120.756 121.223 -0.121 0.000 2.612 46 L HA 0.827 5.160 4.340 -0.011 0.000 0.256 46 L C -0.781 176.024 176.870 -0.109 0.000 0.949 46 L CA -0.310 54.461 54.840 -0.116 0.000 0.867 46 L CB 1.887 43.845 42.059 -0.169 0.000 1.417 46 L HN 1.456 nan 8.230 nan 0.000 0.414 47 A N 2.579 125.333 122.820 -0.110 0.000 2.350 47 A HA 0.809 5.123 4.320 -0.011 0.000 0.324 47 A C 0.889 178.393 177.584 -0.133 0.000 1.118 47 A CA -0.025 51.959 52.037 -0.087 0.000 0.783 47 A CB 1.462 20.457 19.000 -0.008 0.000 1.236 47 A HN 1.453 nan 8.150 nan 0.000 0.457 48 A N 1.669 124.422 122.820 -0.112 0.000 1.896 48 A HA -0.170 4.144 4.320 -0.011 0.000 0.220 48 A C 2.099 179.562 177.584 -0.203 0.000 1.206 48 A CA 3.052 55.003 52.037 -0.143 0.000 0.647 48 A CB -1.599 17.330 19.000 -0.119 0.000 0.828 48 A HN 1.007 nan 8.150 nan 0.000 0.455 49 T N 0.197 114.647 114.554 -0.174 0.000 2.680 49 T HA -0.311 4.032 4.350 -0.011 0.000 0.268 49 T C 1.907 176.510 174.700 -0.161 0.000 1.033 49 T CA 2.024 64.020 62.100 -0.172 0.000 1.152 49 T CB -0.486 68.399 68.868 0.027 0.000 0.859 49 T HN 0.696 nan 8.240 nan 0.000 0.452 50 Q N 0.409 120.096 119.800 -0.188 0.000 2.234 50 Q HA -0.056 4.278 4.340 -0.011 0.000 0.206 50 Q C 2.236 178.169 176.000 -0.110 0.000 0.980 50 Q CA 1.308 57.010 55.803 -0.169 0.000 0.869 50 Q CB -0.298 28.292 28.738 -0.246 0.000 0.912 50 Q HN 0.644 nan 8.270 nan 0.000 0.436 51 V N -3.096 116.736 119.914 -0.138 0.000 3.342 51 V HA 0.184 4.297 4.120 -0.011 0.000 0.322 51 V C -0.067 175.945 176.094 -0.137 0.000 1.370 51 V CA 0.234 62.467 62.300 -0.112 0.000 1.170 51 V CB 0.178 31.942 31.823 -0.099 0.000 1.101 51 V HN 0.175 nan 8.190 nan 0.000 0.442 52 D N 0.285 120.564 120.400 -0.201 0.000 3.017 52 D HA -0.192 4.441 4.640 -0.011 0.000 0.220 52 D C -0.272 175.745 176.300 -0.471 0.000 1.141 52 D CA 0.841 54.688 54.000 -0.254 0.000 0.848 52 D CB -1.432 39.347 40.800 -0.035 0.000 1.102 52 D HN 0.665 nan 8.370 nan 0.000 0.427 53 I N 1.800 122.036 120.570 -0.556 0.000 2.405 53 I HA 0.107 4.271 4.170 -0.011 0.000 0.280 53 I C 0.609 176.437 176.117 -0.481 0.000 1.027 53 I CA -0.732 60.334 61.300 -0.389 0.000 1.161 53 I CB 1.049 38.937 38.000 -0.187 0.000 1.300 53 I HN 0.021 nan 8.210 nan 0.000 0.463 54 H N 6.363 125.428 119.070 -0.009 0.000 3.319 54 H HA 0.221 4.772 4.556 -0.007 0.000 0.213 54 H C -0.370 174.957 175.328 -0.002 0.000 1.782 54 H CA 0.200 56.245 56.048 -0.005 0.000 1.339 54 H CB -0.282 29.478 29.762 -0.003 0.000 1.651 54 H HN 0.573 nan 8.280 nan 0.000 0.622 55 Q N 0.558 120.363 119.800 0.007 0.000 2.423 55 Q HA 0.345 4.679 4.340 -0.011 0.000 0.278 55 Q C 0.037 176.040 176.000 0.006 0.000 1.097 55 Q CA -1.003 54.809 55.803 0.016 0.000 0.809 55 Q CB 2.442 31.181 28.738 0.003 0.000 1.391 55 Q HN 0.363 nan 8.270 nan 0.000 0.428 56 R N 1.640 122.149 120.500 0.015 0.000 3.572 56 R HA 0.179 4.512 4.340 -0.011 0.000 0.186 56 R C -0.475 175.827 176.300 0.003 0.000 1.727 56 R CA 0.462 56.569 56.100 0.012 0.000 1.267 56 R CB -0.856 29.453 30.300 0.014 0.000 1.318 56 R HN 0.353 nan 8.270 nan 0.000 0.718 57 I N 2.386 122.950 120.570 -0.010 0.000 2.466 57 I HA 0.392 4.556 4.170 -0.011 0.000 0.289 57 I C -0.254 175.839 176.117 -0.041 0.000 1.026 57 I CA -0.686 60.600 61.300 -0.023 0.000 1.078 57 I CB 1.936 39.914 38.000 -0.037 0.000 1.249 57 I HN 0.200 nan 8.210 nan 0.000 0.429 58 I N 6.694 127.239 120.570 -0.041 0.000 2.498 58 I HA 0.462 4.625 4.170 -0.011 0.000 0.290 58 I C -0.585 175.454 176.117 -0.130 0.000 1.032 58 I CA -0.984 60.278 61.300 -0.062 0.000 1.073 58 I CB 2.314 40.311 38.000 -0.005 0.000 1.251 58 I HN 0.284 nan 8.210 nan 0.000 0.426 59 V N 4.757 124.517 119.914 -0.256 0.000 2.628 59 V HA 0.752 4.865 4.120 -0.011 0.000 0.306 59 V C -0.643 175.254 176.094 -0.328 0.000 1.045 59 V CA -0.479 61.530 62.300 -0.485 0.000 0.905 59 V CB 2.023 33.152 31.823 -1.156 0.000 0.997 59 V HN 0.617 nan 8.190 nan 0.000 0.436 60 I N 2.544 123.003 120.570 -0.186 0.000 2.827 60 I HA 0.652 4.815 4.170 -0.011 0.000 0.298 60 I C -1.732 174.458 176.117 0.122 0.000 1.235 60 I CA -0.163 61.114 61.300 -0.038 0.000 1.021 60 I CB 2.530 40.537 38.000 0.012 0.000 1.259 60 I HN 0.809 nan 8.210 nan 0.000 0.427 61 D N 3.580 124.040 120.400 0.100 0.000 2.452 61 D HA 0.198 4.831 4.640 -0.011 0.000 0.226 61 D C -0.036 176.327 176.300 0.105 0.000 1.366 61 D CA -0.289 53.809 54.000 0.164 0.000 0.986 61 D CB 1.984 42.959 40.800 0.292 0.000 1.420 61 D HN 0.299 nan 8.370 nan 0.000 0.583 62 V N 1.906 121.866 119.914 0.077 0.000 3.647 62 V HA 0.268 4.381 4.120 -0.011 0.000 0.279 62 V C 0.784 176.912 176.094 0.056 0.000 1.314 62 V CA 0.629 62.959 62.300 0.051 0.000 1.125 62 V CB -0.392 31.448 31.823 0.029 0.000 0.907 62 V HN 0.467 nan 8.190 nan 0.000 0.434 63 S N 0.169 115.914 115.700 0.074 0.000 2.572 63 S HA 0.124 4.587 4.470 -0.011 0.000 0.279 63 S C 0.992 175.628 174.600 0.059 0.000 1.341 63 S CA 0.528 58.763 58.200 0.058 0.000 1.043 63 S CB 1.125 64.357 63.200 0.054 0.000 0.887 63 S HN 0.673 nan 8.310 nan 0.000 0.516 64 E N 1.694 121.914 120.200 0.033 0.000 2.285 64 E HA -0.114 4.229 4.350 -0.011 0.000 0.194 64 E C 0.606 177.214 176.600 0.014 0.000 0.997 64 E CA 0.449 56.864 56.400 0.025 0.000 0.845 64 E CB 0.006 29.713 29.700 0.013 0.000 0.782 64 E HN 0.714 nan 8.360 nan 0.000 0.491 65 N N 1.123 119.826 118.700 0.004 0.000 2.321 65 N HA -0.000 4.733 4.740 -0.011 0.000 0.242 65 N C -0.410 175.072 175.510 -0.047 0.000 1.141 65 N CA -0.050 52.986 53.050 -0.025 0.000 0.864 65 N CB -0.052 38.419 38.487 -0.028 0.000 1.100 65 N HN 0.166 nan 8.380 nan 0.000 0.510 66 R N 1.413 121.905 120.500 -0.013 0.000 3.314 66 R HA -0.202 4.131 4.340 -0.011 0.000 0.243 66 R C -1.186 175.070 176.300 -0.074 0.000 0.954 66 R CA 1.517 57.598 56.100 -0.033 0.000 0.645 66 R CB -1.701 28.374 30.300 -0.376 0.000 1.022 66 R HN 0.235 nan 8.270 nan 0.000 0.468 67 D N -0.772 119.611 120.400 -0.028 0.000 2.696 67 D HA 0.146 4.779 4.640 -0.011 0.000 0.269 67 D C -0.431 175.855 176.300 -0.023 0.000 1.319 67 D CA -0.344 53.627 54.000 -0.047 0.000 0.826 67 D CB 0.520 41.290 40.800 -0.050 0.000 1.086 67 D HN 0.419 nan 8.370 nan 0.000 0.481 68 E N 0.919 121.125 120.200 0.009 0.000 3.191 68 E HA 0.170 4.513 4.350 -0.011 0.000 0.303 68 E C -0.680 175.959 176.600 0.065 0.000 1.197 68 E CA -0.403 56.010 56.400 0.021 0.000 0.901 68 E CB 0.964 30.680 29.700 0.027 0.000 1.446 68 E HN 0.195 nan 8.360 nan 0.000 0.385 69 R N 0.767 121.285 120.500 0.029 0.000 2.539 69 R HA 0.468 4.801 4.340 -0.011 0.000 0.275 69 R C -0.276 176.144 176.300 0.200 0.000 1.077 69 R CA -0.446 55.731 56.100 0.128 0.000 1.097 69 R CB 0.865 30.990 30.300 -0.291 0.000 1.018 69 R HN 0.068 nan 8.270 nan 0.000 0.483 70 L N 2.376 123.796 121.223 0.328 0.000 2.409 70 L HA 0.431 4.764 4.340 -0.011 0.000 0.272 70 L C -1.324 175.672 176.870 0.210 0.000 0.980 70 L CA -0.651 54.304 54.840 0.192 0.000 0.826 70 L CB 2.275 44.415 42.059 0.134 0.000 1.268 70 L HN 0.339 nan 8.230 nan 0.000 0.407 71 V N 5.842 125.863 119.914 0.178 0.000 2.495 71 V HA 0.567 4.681 4.120 -0.011 0.000 0.298 71 V C -0.997 175.238 176.094 0.235 0.000 1.031 71 V CA -0.539 61.855 62.300 0.157 0.000 0.871 71 V CB 1.906 33.828 31.823 0.165 0.000 0.988 71 V HN 0.491 nan 8.190 nan 0.000 0.432 72 L N 6.209 127.522 121.223 0.150 0.000 2.377 72 L HA 0.585 4.918 4.340 -0.011 0.000 0.270 72 L C -0.491 176.420 176.870 0.067 0.000 0.991 72 L CA 0.085 55.009 54.840 0.140 0.000 0.851 72 L CB 1.335 43.444 42.059 0.083 0.000 1.218 72 L HN 0.472 nan 8.230 nan 0.000 0.420 73 I N 3.994 124.607 120.570 0.072 0.000 2.377 73 I HA 0.361 4.524 4.170 -0.011 0.000 0.293 73 I C -0.112 176.009 176.117 0.006 0.000 0.987 73 I CA -0.553 60.770 61.300 0.038 0.000 1.185 73 I CB 1.089 39.123 38.000 0.056 0.000 1.341 73 I HN 0.566 nan 8.210 nan 0.000 0.455 74 N N 4.470 123.170 118.700 -0.000 0.000 2.688 74 N HA -0.131 4.603 4.740 -0.011 0.000 0.258 74 N C -2.466 173.022 175.510 -0.037 0.000 1.016 74 N CA 0.251 53.294 53.050 -0.012 0.000 0.747 74 N CB -1.285 37.197 38.487 -0.010 0.000 0.895 74 N HN 0.326 nan 8.380 nan 0.000 0.543 75 P HA 0.164 nan 4.420 nan 0.000 0.274 75 P C -0.212 177.057 177.300 -0.052 0.000 1.231 75 P CA 0.266 63.328 63.100 -0.064 0.000 0.790 75 P CB 1.073 32.751 31.700 -0.036 0.000 0.951 76 E N 1.795 121.954 120.200 -0.069 0.000 2.278 76 E HA 0.330 4.673 4.350 -0.011 0.000 0.272 76 E C -1.537 175.035 176.600 -0.046 0.000 0.890 76 E CA -0.968 55.403 56.400 -0.048 0.000 0.770 76 E CB 1.302 30.971 29.700 -0.050 0.000 1.212 76 E HN 0.203 nan 8.360 nan 0.000 0.415 77 L N 6.230 127.437 121.223 -0.026 0.000 2.315 77 L HA 0.237 4.570 4.340 -0.011 0.000 0.283 77 L C -0.145 176.714 176.870 -0.018 0.000 1.089 77 L CA 0.294 55.122 54.840 -0.019 0.000 0.833 77 L CB 0.502 42.557 42.059 -0.006 0.000 1.170 77 L HN 0.849 nan 8.230 nan 0.000 0.442 78 L N 3.028 124.238 121.223 -0.021 0.000 2.298 78 L HA 0.355 4.689 4.340 -0.011 0.000 0.209 78 L C 0.746 177.611 176.870 -0.009 0.000 1.084 78 L CA 0.276 55.106 54.840 -0.017 0.000 0.816 78 L CB -0.017 42.030 42.059 -0.021 0.000 0.967 78 L HN 0.674 nan 8.230 nan 0.000 0.460 79 E N 0.065 120.261 120.200 -0.007 0.000 2.407 79 E HA 0.410 4.754 4.350 -0.011 0.000 0.279 79 E C -1.577 175.023 176.600 -0.001 0.000 1.012 79 E CA -0.704 55.694 56.400 -0.003 0.000 0.800 79 E CB 2.384 32.083 29.700 -0.002 0.000 1.276 79 E HN 0.070 nan 8.360 nan 0.000 0.452 80 K N -0.139 120.261 120.400 0.000 0.000 2.556 80 K HA 0.731 5.044 4.320 -0.011 0.000 0.274 80 K C -1.495 175.105 176.600 0.000 0.000 0.966 80 K CA -0.838 55.449 56.287 0.001 0.000 0.865 80 K CB 1.953 34.453 32.500 0.002 0.000 1.444 80 K HN 0.454 nan 8.250 nan 0.000 0.433 81 S N 0.047 115.746 115.700 -0.001 0.000 2.567 81 S HA 0.749 5.213 4.470 -0.011 0.000 0.270 81 S C -0.023 174.575 174.600 -0.005 0.000 1.152 81 S CA -0.010 58.189 58.200 -0.002 0.000 0.835 81 S CB 0.977 64.177 63.200 -0.001 0.000 1.115 81 S HN 1.914 nan 8.310 nan 0.000 0.459 82 G N 1.536 110.333 108.800 -0.005 0.000 2.860 82 G HA2 0.163 4.117 3.960 -0.011 0.000 0.553 82 G HA3 0.163 4.117 3.960 -0.011 0.000 0.553 82 G C -1.134 173.759 174.900 -0.012 0.000 1.439 82 G CA 0.164 45.260 45.100 -0.008 0.000 0.879 82 G HN 1.187 nan 8.290 nan 0.000 0.545 83 E N -1.059 119.132 120.200 -0.015 0.000 2.343 83 E HA 0.864 5.207 4.350 -0.011 0.000 0.270 83 E C 0.238 176.823 176.600 -0.025 0.000 0.895 83 E CA -0.127 56.260 56.400 -0.022 0.000 0.767 83 E CB 2.397 32.086 29.700 -0.018 0.000 1.248 83 E HN 0.948 nan 8.360 nan 0.000 0.440 84 T N -0.526 114.007 114.554 -0.036 0.000 2.661 84 T HA 0.744 5.088 4.350 -0.011 0.000 0.303 84 T C -1.600 173.068 174.700 -0.053 0.000 1.658 84 T CA -0.142 61.936 62.100 -0.038 0.000 0.974 84 T CB 1.158 70.006 68.868 -0.033 0.000 1.857 84 T HN 0.961 nan 8.240 nan 0.000 0.475 85 G N 0.550 109.318 108.800 -0.053 0.000 2.404 85 G HA2 0.552 4.506 3.960 -0.011 0.000 0.298 85 G HA3 0.552 4.506 3.960 -0.011 0.000 0.298 85 G C -1.538 173.324 174.900 -0.064 0.000 1.577 85 G CA -0.102 44.956 45.100 -0.069 0.000 0.847 85 G HN 1.268 nan 8.290 nan 0.000 0.598 86 I N -2.770 117.751 120.570 -0.081 0.000 3.343 86 I HA 0.736 4.899 4.170 -0.011 0.000 0.315 86 I C -0.526 175.529 176.117 -0.103 0.000 1.153 86 I CA -1.380 59.873 61.300 -0.079 0.000 0.952 86 I CB 2.311 40.264 38.000 -0.078 0.000 1.287 86 I HN 0.391 nan 8.210 nan 0.000 0.472 87 E N 2.199 122.341 120.200 -0.097 0.000 2.070 87 E HA 0.224 4.568 4.350 -0.011 0.000 0.282 87 E C -0.965 175.525 176.600 -0.183 0.000 1.104 87 E CA -0.136 56.194 56.400 -0.117 0.000 0.876 87 E CB 0.713 30.369 29.700 -0.072 0.000 1.055 87 E HN 0.457 nan 8.360 nan 0.000 0.401 88 E N 1.231 121.237 120.200 -0.323 0.000 2.250 88 E HA 0.523 4.867 4.350 -0.011 0.000 0.269 88 E C -0.008 176.254 176.600 -0.565 0.000 1.018 88 E CA -0.711 55.425 56.400 -0.441 0.000 0.873 88 E CB 1.606 30.982 29.700 -0.540 0.000 1.134 88 E HN 0.462 nan 8.360 nan 0.000 0.403 89 G N -0.002 108.596 108.800 -0.336 0.000 2.533 89 G HA2 0.507 4.460 3.960 -0.011 0.000 0.304 89 G HA3 0.507 4.460 3.960 -0.011 0.000 0.304 89 G C -1.549 173.410 174.900 0.099 0.000 1.263 89 G CA -0.381 44.656 45.100 -0.105 0.000 0.964 89 G HN 0.583 nan 8.290 nan 0.000 0.479 90 C N 2.055 121.568 119.300 0.357 0.000 2.698 90 C HA 0.518 4.972 4.460 -0.011 0.000 0.309 90 C C 1.684 176.820 174.990 0.242 0.000 1.186 90 C CA -0.698 58.583 59.018 0.438 0.000 1.474 90 C CB 0.414 28.559 27.740 0.675 0.000 2.020 90 C HN 0.764 nan 8.230 nan 0.000 0.474 91 L N 3.021 124.359 121.223 0.192 0.000 2.191 91 L HA -0.059 4.275 4.340 -0.011 0.000 0.212 91 L C 2.222 179.132 176.870 0.065 0.000 1.103 91 L CA 1.476 56.377 54.840 0.101 0.000 0.769 91 L CB -0.316 41.795 42.059 0.086 0.000 0.908 91 L HN 0.806 nan 8.230 nan 0.000 0.438 92 S N -0.419 115.362 115.700 0.134 0.000 2.603 92 S HA 0.212 4.675 4.470 -0.011 0.000 0.220 92 S C 0.860 175.445 174.600 -0.024 0.000 0.967 92 S CA 0.355 58.628 58.200 0.123 0.000 0.920 92 S CB 0.047 63.354 63.200 0.178 0.000 0.773 92 S HN 0.282 nan 8.310 nan 0.000 0.529 93 I N 2.617 123.174 120.570 -0.022 0.000 2.862 93 I HA 0.243 4.406 4.170 -0.011 0.000 0.285 93 I C -2.753 173.342 176.117 -0.037 0.000 1.339 93 I CA -2.264 59.009 61.300 -0.045 0.000 1.002 93 I CB 1.296 39.288 38.000 -0.014 0.000 1.618 93 I HN -0.153 nan 8.210 nan 0.000 0.593 94 P HA -0.030 nan 4.420 nan 0.000 0.261 94 P C 0.097 177.382 177.300 -0.025 0.000 1.183 94 P CA 0.828 63.852 63.100 -0.126 0.000 0.761 94 P CB 0.568 32.134 31.700 -0.222 0.000 0.785 95 E N -0.763 119.443 120.200 0.011 0.000 2.971 95 E HA -0.204 4.140 4.350 -0.011 0.000 0.278 95 E C -0.263 176.369 176.600 0.052 0.000 1.009 95 E CA 0.714 57.130 56.400 0.028 0.000 0.862 95 E CB -0.917 28.793 29.700 0.017 0.000 1.436 95 E HN 0.570 nan 8.360 nan 0.000 0.434 96 Q N 0.437 120.293 119.800 0.095 0.000 2.331 96 Q HA 0.500 4.833 4.340 -0.011 0.000 0.267 96 Q C -0.023 176.112 176.000 0.224 0.000 1.006 96 Q CA -0.262 55.628 55.803 0.145 0.000 0.818 96 Q CB 1.754 30.581 28.738 0.147 0.000 1.276 96 Q HN 0.107 nan 8.270 nan 0.000 0.450 97 R N 0.588 121.181 120.500 0.155 0.000 2.854 97 R HA 0.949 5.282 4.340 -0.011 0.000 0.271 97 R C -1.024 175.329 176.300 0.088 0.000 0.994 97 R CA -0.955 55.183 56.100 0.065 0.000 0.945 97 R CB 2.357 32.653 30.300 -0.008 0.000 1.194 97 R HN 0.701 nan 8.270 nan 0.000 0.476 98 A N 1.539 124.338 122.820 -0.035 0.000 2.583 98 A HA 0.313 4.626 4.320 -0.011 0.000 0.298 98 A C -1.797 175.746 177.584 -0.067 0.000 1.055 98 A CA -0.760 51.303 52.037 0.043 0.000 0.714 98 A CB 1.266 20.431 19.000 0.275 0.000 1.277 98 A HN 0.561 nan 8.150 nan 0.000 0.406 99 L N 2.888 124.098 121.223 -0.022 0.000 2.319 99 L HA 0.688 5.022 4.340 -0.011 0.000 0.280 99 L C 0.019 176.869 176.870 -0.032 0.000 1.099 99 L CA 0.061 54.870 54.840 -0.051 0.000 0.828 99 L CB 1.131 43.170 42.059 -0.032 0.000 1.150 99 L HN 1.400 nan 8.230 nan 0.000 0.442 100 V N 3.843 123.706 119.914 -0.085 0.000 2.769 100 V HA 0.809 4.922 4.120 -0.011 0.000 0.312 100 V C -2.654 173.339 176.094 -0.167 0.000 1.061 100 V CA -2.124 60.110 62.300 -0.111 0.000 0.931 100 V CB 1.629 33.365 31.823 -0.144 0.000 1.010 100 V HN 0.792 nan 8.190 nan 0.000 0.433 101 P HA 0.538 nan 4.420 nan 0.000 0.281 101 P C -0.945 176.212 177.300 -0.238 0.000 1.252 101 P CA -0.170 62.834 63.100 -0.161 0.000 0.778 101 P CB 0.538 32.181 31.700 -0.094 0.000 0.895 102 R N 1.510 121.921 120.500 -0.149 0.000 2.799 102 R HA 0.751 5.085 4.340 -0.011 0.000 0.270 102 R C -0.662 175.597 176.300 -0.068 0.000 1.010 102 R CA -1.160 54.865 56.100 -0.125 0.000 0.916 102 R CB 1.812 32.046 30.300 -0.109 0.000 1.228 102 R HN 0.453 nan 8.270 nan 0.000 0.469 103 A N 0.473 123.266 122.820 -0.045 0.000 2.351 103 A HA 0.146 4.460 4.320 -0.011 0.000 0.257 103 A C 1.092 178.662 177.584 -0.024 0.000 1.087 103 A CA -0.081 51.941 52.037 -0.025 0.000 0.798 103 A CB 0.480 19.473 19.000 -0.013 0.000 1.033 103 A HN 0.889 nan 8.150 nan 0.000 0.488 104 E N 0.738 120.928 120.200 -0.018 0.000 2.076 104 E HA -0.042 4.301 4.350 -0.011 0.000 0.190 104 E C -0.018 176.577 176.600 -0.009 0.000 0.979 104 E CA 0.947 57.338 56.400 -0.015 0.000 0.807 104 E CB 0.031 29.724 29.700 -0.012 0.000 0.761 104 E HN 0.639 nan 8.360 nan 0.000 0.454 105 K N 0.459 120.856 120.400 -0.005 0.000 2.316 105 K HA 0.409 4.722 4.320 -0.011 0.000 0.251 105 K C -1.132 175.469 176.600 0.001 0.000 0.934 105 K CA -0.787 55.500 56.287 -0.000 0.000 0.802 105 K CB 2.841 35.341 32.500 0.001 0.000 1.171 105 K HN -0.006 nan 8.250 nan 0.000 0.426 106 V N -1.320 118.597 119.914 0.005 0.000 2.971 106 V HA 0.595 4.708 4.120 -0.011 0.000 0.309 106 V C -1.324 174.774 176.094 0.006 0.000 1.130 106 V CA -0.977 61.326 62.300 0.005 0.000 0.964 106 V CB 1.907 33.733 31.823 0.005 0.000 1.029 106 V HN 0.776 nan 8.190 nan 0.000 0.427 107 K N 3.685 124.085 120.400 0.001 0.000 2.358 107 K HA 0.822 5.135 4.320 -0.011 0.000 0.260 107 K C -0.974 175.616 176.600 -0.016 0.000 0.956 107 K CA -0.701 55.585 56.287 -0.002 0.000 0.834 107 K CB 1.684 34.183 32.500 -0.002 0.000 1.102 107 K HN 0.982 nan 8.250 nan 0.000 0.431 108 I N -0.333 120.220 120.570 -0.029 0.000 3.042 108 I HA 0.651 4.814 4.170 -0.011 0.000 0.310 108 I C -1.250 174.788 176.117 -0.132 0.000 1.117 108 I CA -1.095 60.165 61.300 -0.066 0.000 1.003 108 I CB 2.184 40.146 38.000 -0.063 0.000 1.228 108 I HN 0.610 nan 8.210 nan 0.000 0.443 109 R N 3.059 123.452 120.500 -0.179 0.000 2.628 109 R HA 0.933 5.266 4.340 -0.011 0.000 0.288 109 R C -1.530 174.561 176.300 -0.348 0.000 0.980 109 R CA -0.300 55.636 56.100 -0.273 0.000 0.891 109 R CB 2.021 32.227 30.300 -0.157 0.000 1.188 109 R HN 1.145 nan 8.270 nan 0.000 0.450 110 A N 3.806 126.258 122.820 -0.613 0.000 2.515 110 A HA 0.605 4.919 4.320 -0.011 0.000 0.299 110 A C -1.866 175.473 177.584 -0.409 0.000 1.179 110 A CA -0.884 50.867 52.037 -0.475 0.000 0.656 110 A CB 1.177 19.921 19.000 -0.428 0.000 1.306 110 A HN 0.544 nan 8.150 nan 0.000 0.459 111 L N 1.369 122.559 121.223 -0.056 0.000 2.346 111 L HA 0.481 4.814 4.340 -0.011 0.000 0.276 111 L C -0.213 176.890 176.870 0.388 0.000 1.006 111 L CA -1.049 53.895 54.840 0.173 0.000 0.817 111 L CB 1.602 43.719 42.059 0.097 0.000 1.272 111 L HN 0.926 nan 8.230 nan 0.000 0.421 112 D N 1.415 122.095 120.400 0.467 0.000 2.325 112 D HA -0.014 4.619 4.640 -0.011 0.000 0.262 112 D C 1.019 177.409 176.300 0.150 0.000 1.263 112 D CA -0.320 53.837 54.000 0.262 0.000 1.020 112 D CB 0.514 41.319 40.800 0.008 0.000 1.117 112 D HN 0.473 nan 8.370 nan 0.000 0.545 113 R N -1.038 119.517 120.500 0.092 0.000 2.235 113 R HA -0.060 4.274 4.340 -0.011 0.000 0.213 113 R C 0.279 176.618 176.300 0.064 0.000 1.059 113 R CA 0.894 57.044 56.100 0.083 0.000 0.997 113 R CB 0.012 30.361 30.300 0.081 0.000 0.884 113 R HN 0.364 nan 8.270 nan 0.000 0.462 114 D N -0.968 119.466 120.400 0.056 0.000 2.349 114 D HA 0.128 4.762 4.640 -0.011 0.000 0.214 114 D C 0.722 177.055 176.300 0.055 0.000 1.063 114 D CA 0.855 54.882 54.000 0.046 0.000 0.847 114 D CB 0.952 41.771 40.800 0.032 0.000 0.933 114 D HN 0.422 nan 8.370 nan 0.000 0.513 115 G N 1.630 110.475 108.800 0.074 0.000 2.137 115 G HA2 -0.297 3.657 3.960 -0.011 0.000 0.237 115 G HA3 -0.297 3.657 3.960 -0.011 0.000 0.237 115 G C 0.040 174.990 174.900 0.083 0.000 1.002 115 G CA -0.124 45.020 45.100 0.074 0.000 0.702 115 G HN 0.308 nan 8.290 nan 0.000 0.515 116 K N 1.394 121.858 120.400 0.108 0.000 2.183 116 K HA 0.512 4.825 4.320 -0.011 0.000 0.274 116 K C -2.406 174.319 176.600 0.208 0.000 1.009 116 K CA -1.985 54.373 56.287 0.119 0.000 0.888 116 K CB 2.164 34.719 32.500 0.091 0.000 1.078 116 K HN 0.091 nan 8.250 nan 0.000 0.459 117 P HA 0.159 nan 4.420 nan 0.000 0.278 117 P C -1.030 176.430 177.300 0.266 0.000 1.238 117 P CA -0.238 62.948 63.100 0.144 0.000 0.794 117 P CB 0.347 32.079 31.700 0.054 0.000 0.955 118 F N -1.780 118.179 119.950 0.015 0.000 2.693 118 F HA 0.620 5.140 4.527 -0.011 0.000 0.309 118 F C -1.202 174.607 175.800 0.015 0.000 1.129 118 F CA -1.223 56.786 58.000 0.015 0.000 0.948 118 F CB 1.296 40.307 39.000 0.017 0.000 1.315 118 F HN 0.167 nan 8.300 nan 0.000 0.447 119 E N 1.437 121.704 120.200 0.113 0.000 2.227 119 E HA 0.698 5.041 4.350 -0.011 0.000 0.268 119 E C -1.977 174.714 176.600 0.153 0.000 0.907 119 E CA -1.231 55.172 56.400 0.006 0.000 0.786 119 E CB 2.859 32.568 29.700 0.015 0.000 1.191 119 E HN 0.658 nan 8.360 nan 0.000 0.411 120 L N 1.546 122.821 121.223 0.087 0.000 2.470 120 L HA 0.374 4.707 4.340 -0.011 0.000 0.268 120 L C -1.423 175.489 176.870 0.070 0.000 0.964 120 L CA -0.232 54.691 54.840 0.139 0.000 0.839 120 L CB 1.966 44.159 42.059 0.223 0.000 1.276 120 L HN 0.479 nan 8.230 nan 0.000 0.403 121 E N 3.437 123.674 120.200 0.062 0.000 2.175 121 E HA 0.800 5.144 4.350 -0.011 0.000 0.278 121 E C -1.018 175.606 176.600 0.040 0.000 0.969 121 E CA -0.631 55.793 56.400 0.039 0.000 0.796 121 E CB 1.782 31.501 29.700 0.030 0.000 1.104 121 E HN 0.796 nan 8.360 nan 0.000 0.395 122 A N 3.330 126.169 122.820 0.031 0.000 2.469 122 A HA 0.691 5.005 4.320 -0.011 0.000 0.299 122 A C -1.304 176.290 177.584 0.016 0.000 1.098 122 A CA -0.714 51.340 52.037 0.028 0.000 0.737 122 A CB 1.500 20.520 19.000 0.034 0.000 1.312 122 A HN 0.702 nan 8.150 nan 0.000 0.414 123 D N -0.942 119.466 120.400 0.013 0.000 2.759 123 D HA 0.621 5.254 4.640 -0.011 0.000 0.321 123 D C 0.590 176.891 176.300 0.001 0.000 1.267 123 D CA 0.399 54.402 54.000 0.005 0.000 0.933 123 D CB 0.342 41.144 40.800 0.003 0.000 1.431 123 D HN 1.952 nan 8.370 nan 0.000 0.504 124 G N -0.293 108.504 108.800 -0.005 0.000 2.594 124 G HA2 -0.297 3.656 3.960 -0.011 0.000 0.297 124 G HA3 -0.297 3.656 3.960 -0.011 0.000 0.297 124 G C 0.856 175.748 174.900 -0.013 0.000 1.273 124 G CA 0.769 45.864 45.100 -0.010 0.000 0.974 124 G HN 0.985 nan 8.290 nan 0.000 0.552 125 L N -0.490 120.724 121.223 -0.015 0.000 2.079 125 L HA 0.023 4.357 4.340 -0.011 0.000 0.210 125 L C 2.704 179.565 176.870 -0.015 0.000 1.081 125 L CA 2.968 57.795 54.840 -0.022 0.000 0.752 125 L CB -0.815 41.231 42.059 -0.022 0.000 0.896 125 L HN 0.698 nan 8.230 nan 0.000 0.433 126 L N -0.334 120.887 121.223 -0.003 0.000 1.994 126 L HA -0.101 4.232 4.340 -0.011 0.000 0.208 126 L C 2.574 179.450 176.870 0.010 0.000 1.071 126 L CA 2.118 56.963 54.840 0.008 0.000 0.745 126 L CB -1.251 40.821 42.059 0.021 0.000 0.892 126 L HN 0.298 nan 8.230 nan 0.000 0.431 127 A N -0.247 122.578 122.820 0.007 0.000 1.873 127 A HA -0.254 4.060 4.320 -0.011 0.000 0.218 127 A C 2.309 179.895 177.584 0.003 0.000 1.193 127 A CA 2.371 54.412 52.037 0.007 0.000 0.629 127 A CB -1.007 17.994 19.000 0.001 0.000 0.826 127 A HN 0.500 nan 8.150 nan 0.000 0.447 128 I N -0.904 119.660 120.570 -0.010 0.000 2.163 128 I HA -0.338 3.826 4.170 -0.011 0.000 0.243 128 I C 2.747 178.869 176.117 0.009 0.000 1.085 128 I CA 1.484 62.774 61.300 -0.016 0.000 1.347 128 I CB -0.435 37.542 38.000 -0.038 0.000 1.044 128 I HN 0.607 nan 8.210 nan 0.000 0.408 129 C N 1.184 120.481 119.300 -0.005 0.000 2.432 129 C HA -0.166 4.287 4.460 -0.011 0.000 0.277 129 C C 2.746 177.764 174.990 0.048 0.000 1.249 129 C CA 0.812 59.825 59.018 -0.007 0.000 1.725 129 C CB -0.895 26.826 27.740 -0.031 0.000 2.028 129 C HN 0.414 nan 8.230 nan 0.000 0.477 130 I N 0.525 121.119 120.570 0.041 0.000 2.208 130 I HA -0.286 3.877 4.170 -0.011 0.000 0.245 130 I C 2.752 178.910 176.117 0.068 0.000 1.097 130 I CA 1.912 63.243 61.300 0.052 0.000 1.363 130 I CB -0.501 37.523 38.000 0.039 0.000 1.051 130 I HN 0.526 nan 8.210 nan 0.000 0.413 131 Q N -0.591 119.245 119.800 0.060 0.000 2.050 131 Q HA -0.289 4.044 4.340 -0.011 0.000 0.202 131 Q C 2.130 178.183 176.000 0.089 0.000 0.980 131 Q CA 2.017 57.854 55.803 0.056 0.000 0.840 131 Q CB -0.406 28.345 28.738 0.022 0.000 0.898 131 Q HN 0.597 nan 8.270 nan 0.000 0.424 132 H N 0.425 119.492 119.070 -0.005 0.000 2.319 132 H HA -0.170 4.380 4.556 -0.010 0.000 0.297 132 H C 1.803 177.137 175.328 0.011 0.000 1.097 132 H CA 1.660 57.703 56.048 -0.009 0.000 1.285 132 H CB 0.361 30.118 29.762 -0.008 0.000 1.368 132 H HN 0.107 nan 8.280 nan 0.000 0.495 133 E N 0.451 120.831 120.200 0.300 0.000 2.028 133 E HA -0.156 4.187 4.350 -0.011 0.000 0.191 133 E C 2.433 179.139 176.600 0.178 0.000 0.988 133 E CA 1.336 57.908 56.400 0.286 0.000 0.799 133 E CB -0.397 29.404 29.700 0.170 0.000 0.755 133 E HN 0.605 nan 8.360 nan 0.000 0.447 134 M N 0.693 120.357 119.600 0.107 0.000 2.202 134 M HA -0.191 4.283 4.480 -0.011 0.000 0.262 134 M C 1.429 177.765 176.300 0.061 0.000 1.063 134 M CA 1.218 56.562 55.300 0.073 0.000 1.097 134 M CB -0.249 32.380 32.600 0.048 0.000 1.382 134 M HN -0.038 nan 8.290 nan 0.000 0.413 135 D N -0.572 119.847 120.400 0.031 0.000 2.117 135 D HA -0.150 4.483 4.640 -0.011 0.000 0.198 135 D C 1.952 178.246 176.300 -0.009 0.000 0.982 135 D CA 1.131 55.123 54.000 -0.013 0.000 0.828 135 D CB -0.346 40.412 40.800 -0.069 0.000 0.967 135 D HN 0.357 nan 8.370 nan 0.000 0.464 136 H N 0.310 119.387 119.070 0.012 0.000 2.352 136 H HA -0.053 4.495 4.556 -0.012 0.000 0.299 136 H C 2.310 177.656 175.328 0.030 0.000 1.097 136 H CA 0.751 56.809 56.048 0.018 0.000 1.311 136 H CB -0.408 29.380 29.762 0.042 0.000 1.377 136 H HN 0.200 nan 8.280 nan 0.000 0.504 137 L N 0.816 122.136 121.223 0.161 0.000 2.187 137 L HA -0.114 4.219 4.340 -0.011 0.000 0.213 137 L C 1.915 178.832 176.870 0.078 0.000 1.100 137 L CA 0.974 55.876 54.840 0.102 0.000 0.765 137 L CB -0.219 41.882 42.059 0.071 0.000 0.904 137 L HN 0.150 nan 8.230 nan 0.000 0.437 138 V N -3.591 116.359 119.914 0.059 0.000 3.177 138 V HA 0.521 4.634 4.120 -0.011 0.000 0.342 138 V C 1.101 177.209 176.094 0.022 0.000 1.379 138 V CA 0.102 62.422 62.300 0.033 0.000 1.191 138 V CB -0.374 31.458 31.823 0.016 0.000 1.167 138 V HN 0.428 nan 8.190 nan 0.000 0.471 139 G N 0.683 109.512 108.800 0.048 0.000 2.176 139 G HA2 -0.315 3.638 3.960 -0.011 0.000 0.252 139 G HA3 -0.315 3.638 3.960 -0.011 0.000 0.252 139 G C 0.045 174.942 174.900 -0.006 0.000 1.024 139 G CA 0.710 45.831 45.100 0.036 0.000 0.755 139 G HN 0.821 nan 8.290 nan 0.000 0.507 140 K N -0.190 120.194 120.400 -0.026 0.000 2.244 140 K HA 0.773 5.086 4.320 -0.011 0.000 0.260 140 K C 0.311 176.815 176.600 -0.160 0.000 0.951 140 K CA -0.913 55.316 56.287 -0.097 0.000 0.826 140 K CB 0.765 33.203 32.500 -0.102 0.000 1.108 140 K HN 0.184 nan 8.250 nan 0.000 0.433 141 L N 4.662 125.780 121.223 -0.175 0.000 2.319 141 L HA 0.428 4.762 4.340 -0.011 0.000 0.267 141 L C 1.058 177.852 176.870 -0.127 0.000 1.011 141 L CA -0.976 53.732 54.840 -0.219 0.000 0.818 141 L CB 1.047 42.994 42.059 -0.187 0.000 1.316 141 L HN 0.771 nan 8.230 nan 0.000 0.432 142 F N 0.767 120.657 119.950 -0.100 0.000 2.269 142 F HA -0.181 4.341 4.527 -0.008 0.000 0.301 142 F C 2.157 178.053 175.800 0.161 0.000 1.082 142 F CA 1.157 59.225 58.000 0.112 0.000 1.360 142 F CB -0.544 38.469 39.000 0.022 0.000 1.041 142 F HN 0.526 nan 8.300 nan 0.000 0.512 143 M N -0.093 119.148 119.600 -0.597 0.000 2.358 143 M HA -0.090 4.383 4.480 -0.011 0.000 0.264 143 M C 0.885 177.095 176.300 -0.150 0.000 1.064 143 M CA 1.826 56.892 55.300 -0.391 0.000 1.093 143 M CB -0.932 31.378 32.600 -0.483 0.000 1.401 143 M HN -0.027 nan 8.290 nan 0.000 0.440 144 D N 0.606 120.898 120.400 -0.181 0.000 2.263 144 D HA -0.120 4.513 4.640 -0.011 0.000 0.208 144 D C 1.482 177.632 176.300 -0.250 0.000 0.971 144 D CA 1.371 55.230 54.000 -0.236 0.000 0.867 144 D CB -0.442 40.152 40.800 -0.343 0.000 0.929 144 D HN 0.599 nan 8.370 nan 0.000 0.492 145 Y N 0.298 120.586 120.300 -0.020 0.000 2.519 145 Y HA 0.107 4.652 4.550 -0.008 0.000 0.287 145 Y C 1.349 177.258 175.900 0.015 0.000 1.128 145 Y CA -0.049 58.057 58.100 0.010 0.000 1.282 145 Y CB 0.114 38.600 38.460 0.045 0.000 1.027 145 Y HN -0.128 nan 8.280 nan 0.000 0.551 146 L N -0.501 120.802 121.223 0.132 0.000 2.479 146 L HA 0.242 4.575 4.340 -0.011 0.000 0.249 146 L C 0.863 177.754 176.870 0.034 0.000 1.178 146 L CA -0.919 53.974 54.840 0.087 0.000 0.811 146 L CB 0.330 42.436 42.059 0.078 0.000 1.187 146 L HN -0.045 nan 8.230 nan 0.000 0.480 147 S N -0.748 114.970 115.700 0.030 0.000 2.585 147 S HA 0.190 4.653 4.470 -0.011 0.000 0.273 147 S C -1.913 172.686 174.600 -0.002 0.000 1.339 147 S CA -1.036 57.171 58.200 0.013 0.000 1.028 147 S CB 1.065 64.274 63.200 0.016 0.000 0.906 147 S HN 0.379 nan 8.310 nan 0.000 0.528 148 P HA -0.149 nan 4.420 nan 0.000 0.218 148 P C 1.444 178.736 177.300 -0.013 0.000 1.152 148 P CA 0.996 64.087 63.100 -0.016 0.000 0.857 148 P CB -0.008 31.683 31.700 -0.014 0.000 0.787 149 L N -0.796 120.424 121.223 -0.006 0.000 1.976 149 L HA -0.182 4.152 4.340 -0.011 0.000 0.209 149 L C 2.431 179.299 176.870 -0.003 0.000 1.071 149 L CA 1.820 56.658 54.840 -0.003 0.000 0.746 149 L CB -0.683 41.377 42.059 0.002 0.000 0.890 149 L HN -0.178 nan 8.230 nan 0.000 0.432 150 K N -0.233 120.169 120.400 0.004 0.000 2.074 150 K HA -0.245 4.068 4.320 -0.011 0.000 0.209 150 K C 2.014 178.609 176.600 -0.008 0.000 1.048 150 K CA 1.624 57.916 56.287 0.009 0.000 0.926 150 K CB -0.436 32.079 32.500 0.025 0.000 0.713 150 K HN 0.532 nan 8.250 nan 0.000 0.444 151 Q N 0.599 120.385 119.800 -0.022 0.000 2.002 151 Q HA -0.229 4.105 4.340 -0.011 0.000 0.204 151 Q C 2.348 178.323 176.000 -0.041 0.000 0.988 151 Q CA 1.462 57.236 55.803 -0.048 0.000 0.843 151 Q CB -0.270 28.436 28.738 -0.053 0.000 0.908 151 Q HN 0.416 nan 8.270 nan 0.000 0.420 152 Q N 0.855 120.638 119.800 -0.028 0.000 1.967 152 Q HA -0.242 4.092 4.340 -0.011 0.000 0.210 152 Q C 2.198 178.187 176.000 -0.017 0.000 1.005 152 Q CA 1.893 57.683 55.803 -0.022 0.000 0.862 152 Q CB -0.075 28.654 28.738 -0.015 0.000 0.939 152 Q HN 0.310 nan 8.270 nan 0.000 0.417 153 R N 0.076 120.570 120.500 -0.009 0.000 2.159 153 R HA -0.245 4.089 4.340 -0.011 0.000 0.249 153 R C 2.385 178.681 176.300 -0.007 0.000 1.136 153 R CA 2.158 58.256 56.100 -0.003 0.000 0.951 153 R CB -0.979 29.323 30.300 0.004 0.000 0.876 153 R HN 0.397 nan 8.270 nan 0.000 0.440 154 I N 0.401 120.962 120.570 -0.015 0.000 2.074 154 I HA -0.405 3.759 4.170 -0.011 0.000 0.238 154 I C 2.920 179.019 176.117 -0.029 0.000 1.037 154 I CA 1.946 63.231 61.300 -0.025 0.000 1.301 154 I CB -0.479 37.481 38.000 -0.066 0.000 1.016 154 I HN 0.273 nan 8.210 nan 0.000 0.400 155 R N 0.896 121.374 120.500 -0.037 0.000 2.115 155 R HA -0.272 4.061 4.340 -0.011 0.000 0.239 155 R C 2.333 178.626 176.300 -0.012 0.000 1.133 155 R CA 2.260 58.343 56.100 -0.028 0.000 0.935 155 R CB -0.338 29.945 30.300 -0.028 0.000 0.853 155 R HN 0.442 nan 8.270 nan 0.000 0.433 156 Q N 0.423 120.218 119.800 -0.008 0.000 1.935 156 Q HA -0.252 4.082 4.340 -0.011 0.000 0.212 156 Q C 2.112 178.114 176.000 0.003 0.000 1.008 156 Q CA 2.474 58.276 55.803 -0.001 0.000 0.868 156 Q CB -0.319 28.419 28.738 -0.000 0.000 0.946 156 Q HN 0.418 nan 8.270 nan 0.000 0.418 157 K N 0.225 120.627 120.400 0.004 0.000 2.189 157 K HA -0.194 4.119 4.320 -0.011 0.000 0.207 157 K C 2.066 178.670 176.600 0.007 0.000 1.046 157 K CA 1.726 58.017 56.287 0.008 0.000 0.928 157 K CB -0.343 32.163 32.500 0.010 0.000 0.720 157 K HN 0.103 nan 8.250 nan 0.000 0.458 158 V N 1.127 121.042 119.914 0.001 0.000 2.407 158 V HA -0.157 3.956 4.120 -0.011 0.000 0.245 158 V C 2.018 178.124 176.094 0.020 0.000 1.041 158 V CA 1.492 63.791 62.300 -0.002 0.000 1.040 158 V CB -0.432 31.380 31.823 -0.020 0.000 0.671 158 V HN 0.267 nan 8.190 nan 0.000 0.455 159 E N 0.496 120.708 120.200 0.020 0.000 2.085 159 E HA -0.242 4.102 4.350 -0.011 0.000 0.194 159 E C 2.271 178.888 176.600 0.029 0.000 0.994 159 E CA 1.460 57.877 56.400 0.029 0.000 0.801 159 E CB -0.142 29.570 29.700 0.019 0.000 0.743 159 E HN 0.579 nan 8.360 nan 0.000 0.453 160 K N 0.542 120.955 120.400 0.022 0.000 2.026 160 K HA -0.130 4.184 4.320 -0.011 0.000 0.208 160 K C 2.219 178.835 176.600 0.027 0.000 1.048 160 K CA 0.941 57.241 56.287 0.021 0.000 0.929 160 K CB -0.239 32.271 32.500 0.016 0.000 0.713 160 K HN 0.072 nan 8.250 nan 0.000 0.439 161 L N 1.198 122.438 121.223 0.027 0.000 2.089 161 L HA -0.301 4.033 4.340 -0.011 0.000 0.213 161 L C 1.758 178.659 176.870 0.051 0.000 1.079 161 L CA 1.324 56.184 54.840 0.033 0.000 0.758 161 L CB -0.271 41.803 42.059 0.024 0.000 0.891 161 L HN 0.262 nan 8.230 nan 0.000 0.433 162 D N -0.875 119.564 120.400 0.064 0.000 2.201 162 D HA -0.053 4.581 4.640 -0.011 0.000 0.209 162 D C 1.892 178.224 176.300 0.055 0.000 0.961 162 D CA 0.558 54.609 54.000 0.086 0.000 0.861 162 D CB -0.070 40.806 40.800 0.127 0.000 0.997 162 D HN 0.149 nan 8.370 nan 0.000 0.486 163 R N 0.318 120.842 120.500 0.040 0.000 2.455 163 R HA -0.024 4.309 4.340 -0.011 0.000 0.211 163 R C 0.160 176.476 176.300 0.026 0.000 1.143 163 R CA 0.397 56.514 56.100 0.028 0.000 1.110 163 R CB -0.400 29.913 30.300 0.022 0.000 0.819 163 R HN 0.151 nan 8.270 nan 0.000 0.485 164 L N 0.000 121.243 121.223 0.034 0.000 2.949 164 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 164 L CA 0.000 54.859 54.840 0.032 0.000 0.813 164 L CB 0.000 42.073 42.059 0.023 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502