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 1icj_1_A 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 LDRLKARA 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 0.000 174.617 174.600 0.028 0.000 1.055 1 S CA 0.000 58.216 58.200 0.027 0.000 1.107 1 S CB 0.000 63.210 63.200 0.016 0.000 0.593 2 V N 3.117 123.046 119.914 0.025 0.000 2.406 2 V HA 0.391 4.511 4.120 -0.000 0.000 0.272 2 V C -0.048 176.050 176.094 0.006 0.000 1.043 2 V CA -0.348 61.965 62.300 0.022 0.000 0.915 2 V CB 0.450 32.290 31.823 0.029 0.000 0.988 2 V HN 0.658 nan 8.190 nan 0.000 0.466 3 L N 3.886 125.106 121.223 -0.005 0.000 2.399 3 L HA 0.499 4.839 4.340 -0.000 0.000 0.265 3 L C 0.386 177.243 176.870 -0.022 0.000 1.089 3 L CA -0.479 54.350 54.840 -0.018 0.000 0.802 3 L CB 0.790 42.830 42.059 -0.033 0.000 1.180 3 L HN 0.576 nan 8.230 nan 0.000 0.454 4 Q N 1.000 120.782 119.800 -0.030 0.000 2.286 4 Q HA 0.300 4.640 4.340 -0.000 0.000 0.257 4 Q C -1.221 174.750 176.000 -0.047 0.000 0.941 4 Q CA -0.514 55.264 55.803 -0.041 0.000 0.912 4 Q CB 1.528 30.234 28.738 -0.052 0.000 1.192 4 Q HN 0.430 nan 8.270 nan 0.000 0.410 5 V N 5.968 125.859 119.914 -0.039 0.000 2.432 5 V HA 0.215 4.335 4.120 -0.000 0.000 0.275 5 V C 0.343 176.419 176.094 -0.030 0.000 1.043 5 V CA -0.482 61.811 62.300 -0.012 0.000 0.925 5 V CB 1.004 32.858 31.823 0.052 0.000 0.985 5 V HN 0.745 nan 8.190 nan 0.000 0.466 6 L N 5.565 126.785 121.223 -0.005 0.000 2.439 6 L HA 0.367 4.707 4.340 -0.000 0.000 0.269 6 L C 0.256 177.231 176.870 0.175 0.000 1.179 6 L CA -0.033 54.810 54.840 0.004 0.000 0.828 6 L CB 0.042 42.114 42.059 0.021 0.000 1.106 6 L HN 0.654 nan 8.230 nan 0.000 0.467 7 H N 1.879 120.951 119.070 0.003 0.000 2.573 7 H HA 0.424 4.980 4.556 0.000 0.000 0.351 7 H C -0.132 175.197 175.328 0.002 0.000 1.163 7 H CA -1.255 54.796 56.048 0.006 0.000 1.205 7 H CB 2.054 31.821 29.762 0.007 0.000 1.605 7 H HN 0.520 nan 8.280 nan 0.000 0.525 8 I N 0.821 121.460 120.570 0.115 0.000 2.813 8 I HA 0.091 4.261 4.170 -0.000 0.000 0.287 8 I C -1.986 174.165 176.117 0.057 0.000 1.196 8 I CA -1.583 59.745 61.300 0.047 0.000 1.421 8 I CB 0.345 38.337 38.000 -0.013 0.000 1.365 8 I HN 0.456 nan 8.210 nan 0.000 0.591 9 P HA 0.136 nan 4.420 nan 0.000 0.231 9 P C -0.539 176.770 177.300 0.015 0.000 1.833 9 P CA -0.158 62.950 63.100 0.012 0.000 1.023 9 P CB -0.052 31.648 31.700 0.001 0.000 1.643 10 D N 1.729 122.147 120.400 0.029 0.000 2.487 10 D HA -0.069 4.571 4.640 -0.000 0.000 0.243 10 D C 1.131 177.442 176.300 0.019 0.000 1.154 10 D CA 0.475 54.489 54.000 0.024 0.000 0.876 10 D CB 1.168 41.988 40.800 0.033 0.000 1.161 10 D HN 0.287 nan 8.370 nan 0.000 0.478 11 E N 3.122 123.326 120.200 0.007 0.000 2.358 11 E HA -0.090 4.260 4.350 -0.000 0.000 0.195 11 E C 1.568 178.167 176.600 -0.002 0.000 1.010 11 E CA 0.496 56.895 56.400 -0.003 0.000 0.856 11 E CB 0.002 29.693 29.700 -0.015 0.000 0.795 11 E HN 0.375 nan 8.360 nan 0.000 0.504 12 R N 0.268 120.777 120.500 0.014 0.000 2.193 12 R HA -0.034 4.306 4.340 -0.000 0.000 0.229 12 R C 1.316 177.685 176.300 0.116 0.000 1.110 12 R CA 0.550 56.673 56.100 0.037 0.000 0.988 12 R CB -0.197 30.160 30.300 0.096 0.000 0.871 12 R HN 0.151 nan 8.270 nan 0.000 0.458 13 L N 0.773 122.049 121.223 0.088 0.000 2.456 13 L HA -0.094 4.246 4.340 -0.000 0.000 0.224 13 L C 1.558 178.477 176.870 0.082 0.000 1.148 13 L CA 1.547 56.447 54.840 0.101 0.000 0.825 13 L CB -0.371 41.736 42.059 0.080 0.000 0.937 13 L HN 0.112 nan 8.230 nan 0.000 0.450 14 R N -0.624 119.899 120.500 0.038 0.000 2.432 14 R HA 0.150 4.490 4.340 -0.000 0.000 0.260 14 R C 0.238 176.535 176.300 -0.005 0.000 0.935 14 R CA -0.174 55.932 56.100 0.010 0.000 1.080 14 R CB 0.419 30.711 30.300 -0.014 0.000 1.155 14 R HN 0.290 nan 8.270 nan 0.000 0.531 15 K N 1.440 121.833 120.400 -0.011 0.000 2.237 15 K HA 0.224 4.544 4.320 -0.000 0.000 0.270 15 K C -0.115 176.498 176.600 0.022 0.000 1.015 15 K CA -0.217 56.033 56.287 -0.061 0.000 0.949 15 K CB 1.700 34.029 32.500 -0.285 0.000 0.976 15 K HN -0.232 nan 8.250 nan 0.000 0.472 16 V N 2.689 122.604 119.914 0.002 0.000 2.406 16 V HA 0.203 4.323 4.120 -0.000 0.000 0.272 16 V C 0.301 176.427 176.094 0.053 0.000 1.043 16 V CA -0.720 61.598 62.300 0.030 0.000 0.915 16 V CB 0.974 32.802 31.823 0.008 0.000 0.988 16 V HN 0.893 nan 8.190 nan 0.000 0.466 17 A N 6.002 128.871 122.820 0.082 0.000 2.407 17 A HA 0.435 4.755 4.320 -0.000 0.000 0.248 17 A C 0.313 177.929 177.584 0.053 0.000 1.082 17 A CA -0.281 51.811 52.037 0.092 0.000 0.785 17 A CB 0.226 19.273 19.000 0.077 0.000 1.020 17 A HN 0.826 nan 8.150 nan 0.000 0.489 18 K N 2.276 122.707 120.400 0.052 0.000 2.098 18 K HA 0.404 4.724 4.320 -0.000 0.000 0.261 18 K C -2.520 174.095 176.600 0.024 0.000 0.987 18 K CA -1.700 54.606 56.287 0.032 0.000 0.916 18 K CB 0.767 33.285 32.500 0.030 0.000 1.039 18 K HN 0.515 nan 8.250 nan 0.000 0.455 19 P HA 0.002 nan 4.420 nan 0.000 0.272 19 P C -0.329 176.978 177.300 0.012 0.000 1.223 19 P CA -0.318 62.789 63.100 0.012 0.000 0.784 19 P CB 0.550 32.254 31.700 0.007 0.000 0.923 20 V N 3.514 123.434 119.914 0.011 0.000 2.479 20 V HA -0.021 4.099 4.120 -0.000 0.000 0.281 20 V C 1.880 177.981 176.094 0.012 0.000 1.031 20 V CA 0.576 62.883 62.300 0.012 0.000 1.038 20 V CB -0.157 31.674 31.823 0.013 0.000 0.981 20 V HN 0.596 nan 8.190 nan 0.000 0.478 21 E N 2.993 123.201 120.200 0.012 0.000 2.072 21 E HA -0.055 4.295 4.350 -0.000 0.000 0.190 21 E C 0.775 177.383 176.600 0.013 0.000 0.982 21 E CA 0.850 57.257 56.400 0.011 0.000 0.803 21 E CB 0.387 30.093 29.700 0.011 0.000 0.755 21 E HN 0.773 nan 8.360 nan 0.000 0.453 22 E N 0.012 120.221 120.200 0.015 0.000 2.343 22 E HA 0.136 4.486 4.350 -0.000 0.000 0.288 22 E C -1.535 175.077 176.600 0.020 0.000 0.907 22 E CA -0.318 56.093 56.400 0.017 0.000 0.792 22 E CB 1.766 31.475 29.700 0.015 0.000 1.275 22 E HN -0.171 nan 8.360 nan 0.000 0.402 23 V N 5.650 125.579 119.914 0.025 0.000 2.326 23 V HA 0.100 4.220 4.120 -0.000 0.000 0.249 23 V C 0.157 176.267 176.094 0.027 0.000 1.114 23 V CA -0.101 62.217 62.300 0.029 0.000 1.028 23 V CB -1.078 30.768 31.823 0.039 0.000 1.170 23 V HN 0.550 nan 8.190 nan 0.000 0.494 24 N N 4.087 122.800 118.700 0.023 0.000 2.879 24 N HA 0.607 5.346 4.740 -0.000 0.000 0.329 24 N C 1.087 176.610 175.510 0.022 0.000 1.337 24 N CA -0.255 52.807 53.050 0.021 0.000 0.844 24 N CB 0.891 39.388 38.487 0.017 0.000 1.236 24 N HN 0.193 nan 8.380 nan 0.000 0.601 25 A N -0.870 121.961 122.820 0.019 0.000 1.972 25 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 25 A C 1.881 179.477 177.584 0.019 0.000 1.169 25 A CA 1.583 53.632 52.037 0.020 0.000 0.635 25 A CB -1.050 17.960 19.000 0.017 0.000 0.810 25 A HN 0.841 nan 8.150 nan 0.000 0.446 26 E N -0.171 120.038 120.200 0.016 0.000 2.077 26 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 26 E C 1.708 178.317 176.600 0.014 0.000 0.989 26 E CA 1.277 57.685 56.400 0.013 0.000 0.800 26 E CB -0.125 29.582 29.700 0.011 0.000 0.746 26 E HN 0.477 nan 8.360 nan 0.000 0.452 27 I N 1.359 121.939 120.570 0.016 0.000 2.394 27 I HA -0.226 3.944 4.170 -0.000 0.000 0.251 27 I C 2.329 178.461 176.117 0.024 0.000 1.136 27 I CA 1.310 62.619 61.300 0.016 0.000 1.425 27 I CB -1.093 36.919 38.000 0.019 0.000 1.079 27 I HN 0.258 nan 8.210 nan 0.000 0.425 28 Q N 0.076 119.895 119.800 0.032 0.000 2.172 28 Q HA -0.133 4.207 4.340 -0.000 0.000 0.200 28 Q C 2.341 178.370 176.000 0.048 0.000 0.964 28 Q CA 0.955 56.785 55.803 0.045 0.000 0.855 28 Q CB -0.016 28.748 28.738 0.043 0.000 0.918 28 Q HN 0.417 nan 8.270 nan 0.000 0.444 29 R N 0.523 121.044 120.500 0.034 0.000 2.073 29 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 29 R C 2.164 178.481 176.300 0.028 0.000 1.134 29 R CA 1.262 57.382 56.100 0.033 0.000 0.952 29 R CB -0.309 30.004 30.300 0.022 0.000 0.850 29 R HN 0.216 nan 8.270 nan 0.000 0.433 30 I N -0.016 120.562 120.570 0.013 0.000 2.151 30 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 30 I C 2.109 178.219 176.117 -0.013 0.000 1.080 30 I CA 1.324 62.619 61.300 -0.008 0.000 1.339 30 I CB -0.358 37.630 38.000 -0.020 0.000 1.039 30 I HN 0.009 nan 8.210 nan 0.000 0.409 31 V N 0.787 120.706 119.914 0.008 0.000 2.332 31 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 31 V C 2.039 178.191 176.094 0.097 0.000 1.055 31 V CA 2.133 64.442 62.300 0.015 0.000 1.038 31 V CB -0.641 31.230 31.823 0.080 0.000 0.651 31 V HN 0.419 nan 8.190 nan 0.000 0.450 32 D N -0.388 120.092 120.400 0.134 0.000 2.149 32 D HA -0.120 4.520 4.640 -0.000 0.000 0.201 32 D C 1.905 178.292 176.300 0.145 0.000 0.972 32 D CA 1.082 55.194 54.000 0.187 0.000 0.835 32 D CB -0.297 40.577 40.800 0.123 0.000 0.966 32 D HN 0.417 nan 8.370 nan 0.000 0.476 33 D N -0.039 120.403 120.400 0.070 0.000 2.144 33 D HA -0.062 4.578 4.640 -0.000 0.000 0.200 33 D C 2.152 178.460 176.300 0.013 0.000 0.978 33 D CA 0.528 54.553 54.000 0.042 0.000 0.833 33 D CB -0.161 40.647 40.800 0.012 0.000 0.961 33 D HN 0.226 nan 8.370 nan 0.000 0.470 34 M N -0.509 119.064 119.600 -0.045 0.000 2.086 34 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 34 M C 1.935 178.119 176.300 -0.193 0.000 1.067 34 M CA 1.101 56.312 55.300 -0.148 0.000 1.116 34 M CB -0.215 32.240 32.600 -0.241 0.000 1.348 34 M HN -0.059 nan 8.290 nan 0.000 0.407 35 F N 0.632 120.523 119.950 -0.098 0.000 2.095 35 F HA -0.246 4.281 4.527 0.000 0.000 0.298 35 F C 2.521 178.250 175.800 -0.118 0.000 1.104 35 F CA 1.995 59.879 58.000 -0.193 0.000 1.232 35 F CB -0.735 38.236 39.000 -0.048 0.000 0.987 35 F HN 0.245 nan 8.300 nan 0.000 0.475 36 E N -0.529 119.808 120.200 0.228 0.000 2.110 36 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 36 E C 1.992 178.668 176.600 0.127 0.000 0.988 36 E CA 1.879 58.405 56.400 0.210 0.000 0.804 36 E CB -0.102 29.686 29.700 0.145 0.000 0.745 36 E HN 0.309 nan 8.360 nan 0.000 0.458 37 T N 1.019 115.600 114.554 0.046 0.000 2.737 37 T HA -0.175 4.175 4.350 -0.000 0.000 0.265 37 T C 1.792 176.490 174.700 -0.004 0.000 1.038 37 T CA 1.402 63.510 62.100 0.013 0.000 1.144 37 T CB -0.229 68.623 68.868 -0.026 0.000 0.866 37 T HN 0.258 nan 8.240 nan 0.000 0.434 38 M N -0.035 119.516 119.600 -0.082 0.000 2.086 38 M HA -0.144 4.336 4.480 -0.000 0.000 0.261 38 M C 1.911 178.189 176.300 -0.036 0.000 1.067 38 M CA 1.805 57.029 55.300 -0.126 0.000 1.116 38 M CB -0.253 32.178 32.600 -0.283 0.000 1.348 38 M HN 0.231 nan 8.290 nan 0.000 0.407 39 Y N 0.276 120.628 120.300 0.086 0.000 2.181 39 Y HA -0.095 4.455 4.550 0.000 0.000 0.288 39 Y C 2.701 178.629 175.900 0.047 0.000 1.146 39 Y CA 1.253 59.395 58.100 0.071 0.000 1.164 39 Y CB -1.453 37.054 38.460 0.077 0.000 0.982 39 Y HN 0.373 nan 8.280 nan 0.000 0.515 40 A N 0.281 123.220 122.820 0.199 0.000 1.908 40 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 40 A C 1.951 179.588 177.584 0.088 0.000 1.181 40 A CA 1.908 54.015 52.037 0.118 0.000 0.627 40 A CB -0.404 18.648 19.000 0.087 0.000 0.818 40 A HN 0.350 nan 8.150 nan 0.000 0.445 41 E N -0.033 120.212 120.200 0.075 0.000 2.481 41 E HA 0.016 4.366 4.350 -0.000 0.000 0.195 41 E C -0.332 176.306 176.600 0.063 0.000 1.047 41 E CA 0.541 56.978 56.400 0.061 0.000 0.867 41 E CB -0.374 29.355 29.700 0.048 0.000 0.858 41 E HN 0.742 nan 8.360 nan 0.000 0.513 42 E N -0.159 120.092 120.200 0.086 0.000 2.340 42 E HA -0.147 4.203 4.350 -0.000 0.000 0.240 42 E C 0.371 177.007 176.600 0.061 0.000 1.154 42 E CA 0.498 56.952 56.400 0.091 0.000 0.717 42 E CB -1.889 27.853 29.700 0.070 0.000 1.250 42 E HN 0.290 nan 8.360 nan 0.000 0.386 43 G N 0.388 109.212 108.800 0.040 0.000 2.521 43 G HA2 0.617 4.577 3.960 -0.000 0.000 0.323 43 G HA3 0.617 4.577 3.960 -0.000 0.000 0.323 43 G C 0.904 175.805 174.900 0.002 0.000 1.211 43 G CA -0.309 44.795 45.100 0.006 0.000 0.979 43 G HN 0.270 nan 8.290 nan 0.000 0.490 44 I N -2.736 117.822 120.570 -0.020 0.000 4.139 44 I HA 0.508 4.678 4.170 -0.000 0.000 0.335 44 I C 0.649 176.743 176.117 -0.037 0.000 1.327 44 I CA -0.239 61.055 61.300 -0.009 0.000 1.112 44 I CB 0.731 38.729 38.000 -0.004 0.000 1.058 44 I HN 0.500 nan 8.210 nan 0.000 0.396 45 G N 1.761 110.520 108.800 -0.068 0.000 2.718 45 G HA2 0.650 4.610 3.960 -0.000 0.000 0.295 45 G HA3 0.650 4.610 3.960 -0.000 0.000 0.295 45 G C -2.214 172.636 174.900 -0.084 0.000 1.421 45 G CA -0.502 44.554 45.100 -0.072 0.000 0.902 45 G HN 0.053 nan 8.290 nan 0.000 0.501 46 L N 0.875 122.027 121.223 -0.118 0.000 2.526 46 L HA 0.846 5.186 4.340 -0.000 0.000 0.263 46 L C -0.155 176.633 176.870 -0.136 0.000 0.943 46 L CA -0.475 54.282 54.840 -0.139 0.000 0.859 46 L CB 1.895 43.839 42.059 -0.190 0.000 1.313 46 L HN 1.065 nan 8.230 nan 0.000 0.406 47 A N 3.087 125.822 122.820 -0.142 0.000 2.306 47 A HA 0.775 5.095 4.320 -0.000 0.000 0.330 47 A C 0.991 178.486 177.584 -0.149 0.000 1.146 47 A CA 0.035 52.009 52.037 -0.105 0.000 0.827 47 A CB 1.305 20.289 19.000 -0.025 0.000 1.178 47 A HN 1.240 nan 8.150 nan 0.000 0.490 48 A N 0.782 123.527 122.820 -0.124 0.000 1.978 48 A HA -0.096 4.224 4.320 -0.000 0.000 0.220 48 A C 2.207 179.665 177.584 -0.211 0.000 1.170 48 A CA 2.639 54.584 52.037 -0.152 0.000 0.636 48 A CB -1.074 17.851 19.000 -0.125 0.000 0.810 48 A HN 1.442 nan 8.150 nan 0.000 0.448 49 T N -1.333 113.110 114.554 -0.184 0.000 2.962 49 T HA -0.168 4.182 4.350 -0.000 0.000 0.270 49 T C 1.793 176.394 174.700 -0.165 0.000 1.088 49 T CA 1.693 63.657 62.100 -0.227 0.000 1.127 49 T CB -0.418 68.460 68.868 0.017 0.000 0.883 49 T HN 0.638 nan 8.240 nan 0.000 0.493 50 Q N 0.435 120.125 119.800 -0.182 0.000 2.224 50 Q HA 0.015 4.355 4.340 -0.000 0.000 0.203 50 Q C 2.038 177.970 176.000 -0.114 0.000 0.970 50 Q CA 1.483 57.187 55.803 -0.165 0.000 0.865 50 Q CB -0.051 28.534 28.738 -0.256 0.000 0.922 50 Q HN 0.695 nan 8.270 nan 0.000 0.445 51 V N -2.756 117.073 119.914 -0.141 0.000 3.249 51 V HA 0.182 4.302 4.120 -0.000 0.000 0.338 51 V C -0.107 175.907 176.094 -0.133 0.000 1.363 51 V CA 0.336 62.567 62.300 -0.114 0.000 1.205 51 V CB 0.070 31.829 31.823 -0.106 0.000 1.164 51 V HN 0.202 nan 8.190 nan 0.000 0.458 52 D N 0.191 120.480 120.400 -0.184 0.000 3.041 52 D HA -0.212 4.428 4.640 -0.000 0.000 0.220 52 D C -0.197 175.867 176.300 -0.393 0.000 1.157 52 D CA 1.031 54.910 54.000 -0.201 0.000 0.876 52 D CB -1.469 39.327 40.800 -0.005 0.000 1.107 52 D HN 0.690 nan 8.370 nan 0.000 0.422 53 I N 1.444 121.733 120.570 -0.469 0.000 2.328 53 I HA 0.141 4.311 4.170 -0.000 0.000 0.287 53 I C 0.499 176.330 176.117 -0.477 0.000 1.012 53 I CA -0.671 60.414 61.300 -0.359 0.000 1.195 53 I CB 1.156 39.050 38.000 -0.178 0.000 1.350 53 I HN 0.019 nan 8.210 nan 0.000 0.464 54 H N 6.680 125.743 119.070 -0.012 0.000 2.553 54 H HA 0.333 4.889 4.556 -0.000 0.000 0.222 54 H C -0.430 174.895 175.328 -0.005 0.000 1.779 54 H CA -0.058 55.986 56.048 -0.007 0.000 1.241 54 H CB 0.116 29.875 29.762 -0.005 0.000 1.647 54 H HN 0.585 nan 8.280 nan 0.000 0.523 55 Q N 0.468 120.268 119.800 0.000 0.000 2.433 55 Q HA 0.419 4.759 4.340 -0.000 0.000 0.279 55 Q C 0.037 176.037 176.000 -0.000 0.000 1.105 55 Q CA -1.092 54.717 55.803 0.010 0.000 0.815 55 Q CB 2.411 31.148 28.738 -0.002 0.000 1.403 55 Q HN 0.321 nan 8.270 nan 0.000 0.435 56 R N 1.372 121.877 120.500 0.009 0.000 3.268 56 R HA 0.301 4.641 4.340 -0.000 0.000 0.217 56 R C -0.562 175.737 176.300 -0.001 0.000 1.568 56 R CA 0.256 56.361 56.100 0.008 0.000 1.322 56 R CB -0.645 29.662 30.300 0.011 0.000 1.280 56 R HN 0.369 nan 8.270 nan 0.000 0.667 57 I N 2.319 122.880 120.570 -0.016 0.000 2.545 57 I HA 0.442 4.612 4.170 -0.000 0.000 0.292 57 I C -0.319 175.770 176.117 -0.047 0.000 1.040 57 I CA -0.816 60.468 61.300 -0.027 0.000 1.068 57 I CB 2.191 40.165 38.000 -0.043 0.000 1.251 57 I HN 0.204 nan 8.210 nan 0.000 0.424 58 I N 6.089 126.631 120.570 -0.046 0.000 2.533 58 I HA 0.463 4.633 4.170 -0.000 0.000 0.290 58 I C -0.674 175.363 176.117 -0.134 0.000 1.056 58 I CA -0.988 60.272 61.300 -0.066 0.000 1.057 58 I CB 2.380 40.379 38.000 -0.002 0.000 1.240 58 I HN 0.295 nan 8.210 nan 0.000 0.423 59 V N 4.555 124.309 119.914 -0.267 0.000 2.628 59 V HA 0.731 4.851 4.120 -0.000 0.000 0.306 59 V C -0.638 175.297 176.094 -0.265 0.000 1.045 59 V CA -0.500 61.519 62.300 -0.468 0.000 0.905 59 V CB 1.981 33.029 31.823 -1.293 0.000 0.997 59 V HN 0.594 nan 8.190 nan 0.000 0.436 60 I N 3.015 123.542 120.570 -0.073 0.000 2.607 60 I HA 0.596 4.766 4.170 -0.000 0.000 0.290 60 I C -1.623 174.610 176.117 0.192 0.000 1.129 60 I CA -0.111 61.212 61.300 0.039 0.000 1.042 60 I CB 2.296 40.331 38.000 0.058 0.000 1.242 60 I HN 0.762 nan 8.210 nan 0.000 0.421 61 D N 4.837 125.334 120.400 0.162 0.000 2.478 61 D HA 0.212 4.852 4.640 -0.000 0.000 0.240 61 D C 0.236 176.629 176.300 0.154 0.000 1.364 61 D CA -0.322 53.805 54.000 0.212 0.000 0.987 61 D CB 2.200 43.216 40.800 0.361 0.000 1.328 61 D HN 0.319 nan 8.370 nan 0.000 0.584 62 V N 1.821 121.799 119.914 0.106 0.000 3.506 62 V HA 0.179 4.299 4.120 -0.000 0.000 0.263 62 V C 1.017 177.154 176.094 0.072 0.000 1.203 62 V CA 0.678 63.022 62.300 0.073 0.000 1.133 62 V CB -0.549 31.301 31.823 0.044 0.000 0.802 62 V HN 0.475 nan 8.190 nan 0.000 0.459 63 S N 0.169 115.919 115.700 0.083 0.000 2.573 63 S HA 0.064 4.534 4.470 -0.000 0.000 0.277 63 S C 1.024 175.652 174.600 0.046 0.000 1.346 63 S CA 0.656 58.887 58.200 0.052 0.000 1.034 63 S CB 1.098 64.321 63.200 0.039 0.000 0.879 63 S HN 0.640 nan 8.310 nan 0.000 0.528 64 E N 1.893 122.104 120.200 0.018 0.000 2.076 64 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 64 E C 0.930 177.519 176.600 -0.018 0.000 0.979 64 E CA 0.721 57.124 56.400 0.006 0.000 0.807 64 E CB -0.203 29.497 29.700 -0.001 0.000 0.761 64 E HN 0.883 nan 8.360 nan 0.000 0.454 65 N N 1.079 119.761 118.700 -0.031 0.000 2.375 65 N HA 0.037 4.777 4.740 -0.000 0.000 0.220 65 N C -0.700 174.746 175.510 -0.107 0.000 1.170 65 N CA -0.296 52.716 53.050 -0.062 0.000 0.833 65 N CB 0.304 38.760 38.487 -0.053 0.000 1.069 65 N HN -0.021 nan 8.380 nan 0.000 0.479 66 R N 1.720 122.151 120.500 -0.114 0.000 3.118 66 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 66 R C -0.460 175.727 176.300 -0.188 0.000 0.884 66 R CA 0.831 56.800 56.100 -0.218 0.000 0.601 66 R CB -1.999 27.894 30.300 -0.678 0.000 1.009 66 R HN 0.647 nan 8.270 nan 0.000 0.478 67 D N -1.877 118.475 120.400 -0.081 0.000 2.651 67 D HA 0.061 4.701 4.640 -0.000 0.000 0.280 67 D C -0.119 176.149 176.300 -0.053 0.000 1.496 67 D CA -0.278 53.671 54.000 -0.085 0.000 0.792 67 D CB 0.549 41.300 40.800 -0.083 0.000 1.144 67 D HN 0.072 nan 8.370 nan 0.000 0.470 68 E N 1.294 121.485 120.200 -0.015 0.000 3.651 68 E HA 0.249 4.599 4.350 -0.000 0.000 0.220 68 E C -0.630 175.984 176.600 0.024 0.000 1.222 68 E CA -0.370 56.028 56.400 -0.004 0.000 1.114 68 E CB 0.860 30.567 29.700 0.012 0.000 1.278 68 E HN 0.207 nan 8.360 nan 0.000 0.412 69 R N 0.708 121.185 120.500 -0.038 0.000 2.438 69 R HA 0.348 4.688 4.340 -0.000 0.000 0.287 69 R C -0.087 176.286 176.300 0.121 0.000 1.077 69 R CA -0.341 55.745 56.100 -0.024 0.000 1.034 69 R CB 0.688 30.685 30.300 -0.505 0.000 0.993 69 R HN 0.071 nan 8.270 nan 0.000 0.459 70 L N 3.159 124.564 121.223 0.303 0.000 2.376 70 L HA 0.425 4.765 4.340 -0.000 0.000 0.275 70 L C -1.346 175.691 176.870 0.277 0.000 0.987 70 L CA -0.600 54.368 54.840 0.214 0.000 0.828 70 L CB 2.113 44.263 42.059 0.151 0.000 1.249 70 L HN 0.347 nan 8.230 nan 0.000 0.409 71 V N 6.408 126.459 119.914 0.228 0.000 2.417 71 V HA 0.483 4.603 4.120 -0.000 0.000 0.291 71 V C -0.263 175.980 176.094 0.248 0.000 1.024 71 V CA -0.503 61.914 62.300 0.195 0.000 0.861 71 V CB 1.575 33.520 31.823 0.204 0.000 0.985 71 V HN 0.589 nan 8.190 nan 0.000 0.436 72 L N 6.493 127.817 121.223 0.168 0.000 2.316 72 L HA 0.623 4.963 4.340 -0.000 0.000 0.280 72 L C -0.688 176.227 176.870 0.075 0.000 1.006 72 L CA -0.273 54.660 54.840 0.154 0.000 0.836 72 L CB 1.474 43.589 42.059 0.093 0.000 1.221 72 L HN 0.466 nan 8.230 nan 0.000 0.418 73 I N 3.886 124.502 120.570 0.077 0.000 2.378 73 I HA 0.313 4.483 4.170 -0.000 0.000 0.291 73 I C -0.166 175.954 176.117 0.006 0.000 0.992 73 I CA -0.553 60.770 61.300 0.039 0.000 1.154 73 I CB 1.431 39.464 38.000 0.055 0.000 1.315 73 I HN 0.618 nan 8.210 nan 0.000 0.448 74 N N 4.012 122.711 118.700 -0.002 0.000 2.714 74 N HA -0.119 4.621 4.740 -0.000 0.000 0.253 74 N C -2.427 173.059 175.510 -0.039 0.000 1.024 74 N CA 0.237 53.278 53.050 -0.014 0.000 0.726 74 N CB -1.288 37.192 38.487 -0.012 0.000 0.908 74 N HN 0.376 nan 8.380 nan 0.000 0.542 75 P HA 0.109 nan 4.420 nan 0.000 0.271 75 P C -0.121 177.147 177.300 -0.052 0.000 1.218 75 P CA 0.303 63.364 63.100 -0.066 0.000 0.780 75 P CB 0.795 32.473 31.700 -0.037 0.000 0.901 76 E N 1.980 122.139 120.200 -0.070 0.000 2.272 76 E HA 0.454 4.804 4.350 -0.000 0.000 0.269 76 E C -1.362 175.212 176.600 -0.044 0.000 0.877 76 E CA -1.262 55.110 56.400 -0.047 0.000 0.755 76 E CB 1.385 31.059 29.700 -0.044 0.000 1.192 76 E HN 0.169 nan 8.360 nan 0.000 0.422 77 L N 4.846 126.055 121.223 -0.025 0.000 2.315 77 L HA 0.223 4.563 4.340 -0.000 0.000 0.283 77 L C -0.201 176.658 176.870 -0.017 0.000 1.089 77 L CA 0.041 54.870 54.840 -0.018 0.000 0.833 77 L CB 0.489 42.545 42.059 -0.005 0.000 1.170 77 L HN 0.887 nan 8.230 nan 0.000 0.442 78 L N 3.220 124.431 121.223 -0.020 0.000 2.221 78 L HA 0.318 4.658 4.340 -0.000 0.000 0.202 78 L C 0.300 177.165 176.870 -0.008 0.000 1.074 78 L CA 0.360 55.190 54.840 -0.016 0.000 0.795 78 L CB 0.012 42.060 42.059 -0.020 0.000 0.960 78 L HN 0.624 nan 8.230 nan 0.000 0.458 79 E N -0.230 119.967 120.200 -0.006 0.000 2.390 79 E HA 0.447 4.797 4.350 -0.000 0.000 0.277 79 E C -1.312 175.289 176.600 0.000 0.000 0.939 79 E CA -0.773 55.626 56.400 -0.001 0.000 0.769 79 E CB 2.444 32.144 29.700 -0.000 0.000 1.251 79 E HN 0.013 nan 8.360 nan 0.000 0.450 80 K N -0.508 119.893 120.400 0.002 0.000 2.527 80 K HA 0.777 5.097 4.320 -0.000 0.000 0.260 80 K C -1.241 175.360 176.600 0.002 0.000 0.937 80 K CA -0.872 55.417 56.287 0.002 0.000 0.826 80 K CB 2.110 34.612 32.500 0.003 0.000 1.359 80 K HN 0.514 nan 8.250 nan 0.000 0.434 81 S N 0.298 115.999 115.700 0.001 0.000 2.570 81 S HA 0.856 5.326 4.470 -0.000 0.000 0.270 81 S C 0.064 174.662 174.600 -0.002 0.000 1.149 81 S CA -0.139 58.061 58.200 -0.000 0.000 0.837 81 S CB 1.246 64.447 63.200 0.001 0.000 1.124 81 S HN 1.790 nan 8.310 nan 0.000 0.465 82 G N 0.620 109.418 108.800 -0.003 0.000 2.796 82 G HA2 0.290 4.250 3.960 -0.000 0.000 0.571 82 G HA3 0.290 4.250 3.960 -0.000 0.000 0.571 82 G C -1.064 173.831 174.900 -0.009 0.000 1.370 82 G CA -0.044 45.053 45.100 -0.005 0.000 0.856 82 G HN 1.779 nan 8.290 nan 0.000 0.538 83 E N -0.766 119.427 120.200 -0.012 0.000 2.321 83 E HA 0.736 5.086 4.350 -0.000 0.000 0.278 83 E C -0.228 176.358 176.600 -0.023 0.000 0.902 83 E CA -0.105 56.283 56.400 -0.019 0.000 0.758 83 E CB 1.420 31.111 29.700 -0.016 0.000 1.213 83 E HN 1.370 nan 8.360 nan 0.000 0.426 84 T N -0.553 113.980 114.554 -0.033 0.000 2.669 84 T HA 0.931 5.281 4.350 -0.000 0.000 0.283 84 T C -0.000 174.668 174.700 -0.053 0.000 1.019 84 T CA -0.762 61.315 62.100 -0.037 0.000 1.039 84 T CB 1.872 70.719 68.868 -0.035 0.000 1.374 84 T HN 0.865 nan 8.240 nan 0.000 0.523 85 G N 0.368 109.135 108.800 -0.054 0.000 2.657 85 G HA2 0.540 4.500 3.960 -0.000 0.000 0.303 85 G HA3 0.540 4.500 3.960 -0.000 0.000 0.303 85 G C -1.259 173.601 174.900 -0.067 0.000 1.457 85 G CA -0.803 44.254 45.100 -0.071 0.000 0.982 85 G HN 1.136 nan 8.290 nan 0.000 0.583 86 I N -2.080 118.440 120.570 -0.083 0.000 3.108 86 I HA 0.727 4.897 4.170 -0.000 0.000 0.312 86 I C -0.373 175.675 176.117 -0.116 0.000 1.095 86 I CA -1.391 59.859 61.300 -0.083 0.000 1.000 86 I CB 2.401 40.355 38.000 -0.076 0.000 1.229 86 I HN 0.398 nan 8.210 nan 0.000 0.454 87 E N 2.554 122.687 120.200 -0.112 0.000 2.104 87 E HA 0.150 4.500 4.350 -0.000 0.000 0.278 87 E C -0.889 175.587 176.600 -0.207 0.000 1.127 87 E CA -0.071 56.238 56.400 -0.152 0.000 0.897 87 E CB 0.439 30.077 29.700 -0.102 0.000 1.043 87 E HN 0.456 nan 8.360 nan 0.000 0.410 88 E N 1.583 121.577 120.200 -0.342 0.000 2.343 88 E HA 0.342 4.692 4.350 -0.000 0.000 0.269 88 E C 0.242 176.559 176.600 -0.473 0.000 1.047 88 E CA -0.480 55.684 56.400 -0.394 0.000 0.874 88 E CB 1.345 30.795 29.700 -0.417 0.000 1.033 88 E HN 0.497 nan 8.360 nan 0.000 0.409 89 G N 0.328 108.994 108.800 -0.224 0.000 2.820 89 G HA2 0.549 4.509 3.960 -0.000 0.000 0.291 89 G HA3 0.549 4.509 3.960 -0.000 0.000 0.291 89 G C -1.370 173.631 174.900 0.168 0.000 1.323 89 G CA -0.385 44.703 45.100 -0.020 0.000 1.055 89 G HN 0.611 nan 8.290 nan 0.000 0.520 90 C N -0.098 119.373 119.300 0.285 0.000 3.146 90 C HA 0.350 4.810 4.460 -0.000 0.000 0.405 90 C C 1.296 176.395 174.990 0.182 0.000 1.012 90 C CA -0.650 58.573 59.018 0.341 0.000 1.217 90 C CB 0.140 28.245 27.740 0.609 0.000 1.599 90 C HN 0.722 nan 8.230 nan 0.000 0.567 91 L N 2.958 124.252 121.223 0.119 0.000 2.362 91 L HA -0.013 4.327 4.340 -0.000 0.000 0.219 91 L C 2.148 179.041 176.870 0.037 0.000 1.134 91 L CA 1.294 56.170 54.840 0.059 0.000 0.807 91 L CB -0.166 41.922 42.059 0.048 0.000 0.927 91 L HN 0.779 nan 8.230 nan 0.000 0.447 92 S N -0.431 115.315 115.700 0.076 0.000 2.558 92 S HA 0.226 4.696 4.470 -0.000 0.000 0.217 92 S C 0.970 175.535 174.600 -0.057 0.000 0.975 92 S CA 0.360 58.602 58.200 0.071 0.000 0.912 92 S CB 0.133 63.401 63.200 0.114 0.000 0.776 92 S HN 0.261 nan 8.310 nan 0.000 0.526 93 I N 2.198 122.737 120.570 -0.052 0.000 2.925 93 I HA 0.256 4.426 4.170 -0.000 0.000 0.296 93 I C -2.967 173.115 176.117 -0.058 0.000 1.413 93 I CA -2.253 59.001 61.300 -0.076 0.000 0.932 93 I CB 1.211 39.163 38.000 -0.079 0.000 1.873 93 I HN -0.214 nan 8.210 nan 0.000 0.619 94 P HA -0.010 nan 4.420 nan 0.000 0.260 94 P C 0.255 177.533 177.300 -0.036 0.000 1.185 94 P CA 0.775 63.786 63.100 -0.149 0.000 0.763 94 P CB 0.265 31.807 31.700 -0.263 0.000 0.776 95 E N -0.752 119.453 120.200 0.008 0.000 3.801 95 E HA -0.227 4.123 4.350 -0.000 0.000 0.319 95 E C -0.100 176.532 176.600 0.053 0.000 0.784 95 E CA 0.674 57.090 56.400 0.027 0.000 1.183 95 E CB -0.843 28.865 29.700 0.014 0.000 1.601 95 E HN 0.547 nan 8.360 nan 0.000 0.441 96 Q N 0.430 120.288 119.800 0.096 0.000 2.235 96 Q HA 0.560 4.900 4.340 -0.000 0.000 0.256 96 Q C 0.038 176.165 176.000 0.212 0.000 0.951 96 Q CA -0.053 55.842 55.803 0.153 0.000 0.890 96 Q CB 1.552 30.399 28.738 0.182 0.000 1.279 96 Q HN 0.142 nan 8.270 nan 0.000 0.444 97 R N 0.090 120.674 120.500 0.140 0.000 2.725 97 R HA 0.900 5.240 4.340 -0.000 0.000 0.277 97 R C -1.281 175.008 176.300 -0.018 0.000 0.987 97 R CA -0.868 55.229 56.100 -0.004 0.000 0.901 97 R CB 2.299 32.567 30.300 -0.053 0.000 1.207 97 R HN 0.692 nan 8.270 nan 0.000 0.463 98 A N 2.136 124.824 122.820 -0.220 0.000 2.566 98 A HA 0.388 4.708 4.320 -0.000 0.000 0.297 98 A C -1.528 175.944 177.584 -0.187 0.000 1.059 98 A CA -0.717 51.266 52.037 -0.090 0.000 0.691 98 A CB 1.504 20.590 19.000 0.143 0.000 1.282 98 A HN 0.690 nan 8.150 nan 0.000 0.401 99 L N 2.197 123.367 121.223 -0.088 0.000 2.410 99 L HA 0.595 4.935 4.340 -0.000 0.000 0.273 99 L C -0.919 175.906 176.870 -0.074 0.000 1.152 99 L CA 0.030 54.814 54.840 -0.092 0.000 0.855 99 L CB 0.736 42.762 42.059 -0.055 0.000 1.129 99 L HN 0.504 nan 8.230 nan 0.000 0.463 100 V N 6.210 126.049 119.914 -0.124 0.000 2.709 100 V HA 0.444 4.564 4.120 -0.000 0.000 0.308 100 V C -2.217 173.754 176.094 -0.205 0.000 1.062 100 V CA -1.570 60.628 62.300 -0.169 0.000 0.901 100 V CB 2.111 33.794 31.823 -0.234 0.000 1.003 100 V HN 0.714 nan 8.190 nan 0.000 0.425 101 P HA 0.374 nan 4.420 nan 0.000 0.271 101 P C -0.795 176.372 177.300 -0.221 0.000 1.226 101 P CA -0.196 62.807 63.100 -0.162 0.000 0.765 101 P CB 0.471 32.118 31.700 -0.087 0.000 0.835 102 R N 1.721 122.139 120.500 -0.138 0.000 2.867 102 R HA 0.734 5.074 4.340 -0.000 0.000 0.268 102 R C -0.433 175.832 176.300 -0.058 0.000 1.014 102 R CA -1.243 54.791 56.100 -0.110 0.000 0.946 102 R CB 1.622 31.865 30.300 -0.096 0.000 1.208 102 R HN 0.449 nan 8.270 nan 0.000 0.477 103 A N 0.623 123.421 122.820 -0.037 0.000 2.462 103 A HA 0.068 4.388 4.320 -0.000 0.000 0.243 103 A C 1.149 178.722 177.584 -0.019 0.000 1.076 103 A CA 0.017 52.042 52.037 -0.020 0.000 0.773 103 A CB 0.266 19.261 19.000 -0.009 0.000 1.010 103 A HN 0.866 nan 8.150 nan 0.000 0.493 104 E N 0.688 120.879 120.200 -0.014 0.000 2.112 104 E HA -0.053 4.297 4.350 -0.000 0.000 0.190 104 E C 0.118 176.714 176.600 -0.005 0.000 0.979 104 E CA 0.826 57.218 56.400 -0.012 0.000 0.814 104 E CB 0.101 29.795 29.700 -0.010 0.000 0.762 104 E HN 0.459 nan 8.360 nan 0.000 0.460 105 K N 0.546 120.945 120.400 -0.002 0.000 2.371 105 K HA 0.445 4.765 4.320 -0.000 0.000 0.251 105 K C -1.557 175.046 176.600 0.004 0.000 0.934 105 K CA -0.762 55.527 56.287 0.003 0.000 0.798 105 K CB 2.324 34.826 32.500 0.003 0.000 1.204 105 K HN -0.078 nan 8.250 nan 0.000 0.427 106 V N 2.549 122.468 119.914 0.009 0.000 2.808 106 V HA 0.389 4.509 4.120 -0.000 0.000 0.308 106 V C -1.071 175.029 176.094 0.011 0.000 1.099 106 V CA -0.868 61.437 62.300 0.009 0.000 0.920 106 V CB 2.408 34.238 31.823 0.011 0.000 1.014 106 V HN 0.655 nan 8.190 nan 0.000 0.425 107 K N 5.590 125.993 120.400 0.005 0.000 2.413 107 K HA 0.746 5.066 4.320 -0.000 0.000 0.257 107 K C -1.160 175.433 176.600 -0.013 0.000 0.946 107 K CA -0.541 55.748 56.287 0.003 0.000 0.823 107 K CB 1.558 34.059 32.500 0.002 0.000 1.109 107 K HN 0.697 nan 8.250 nan 0.000 0.427 108 I N -0.233 120.321 120.570 -0.025 0.000 2.846 108 I HA 0.609 4.779 4.170 -0.000 0.000 0.307 108 I C -0.964 175.072 176.117 -0.135 0.000 1.053 108 I CA -1.085 60.175 61.300 -0.067 0.000 1.050 108 I CB 2.092 40.053 38.000 -0.065 0.000 1.239 108 I HN 0.489 nan 8.210 nan 0.000 0.439 109 R N 3.274 123.672 120.500 -0.170 0.000 2.494 109 R HA 0.907 5.247 4.340 -0.000 0.000 0.305 109 R C -1.224 174.872 176.300 -0.341 0.000 0.959 109 R CA -0.443 55.507 56.100 -0.250 0.000 0.864 109 R CB 1.734 31.950 30.300 -0.140 0.000 1.159 109 R HN 1.051 nan 8.270 nan 0.000 0.446 110 A N 4.130 126.582 122.820 -0.614 0.000 2.588 110 A HA 0.547 4.867 4.320 -0.000 0.000 0.290 110 A C -1.601 175.751 177.584 -0.386 0.000 1.136 110 A CA -0.835 50.899 52.037 -0.505 0.000 0.681 110 A CB 1.265 19.952 19.000 -0.521 0.000 1.282 110 A HN 0.602 nan 8.150 nan 0.000 0.421 111 L N 1.498 122.682 121.223 -0.066 0.000 2.325 111 L HA 0.422 4.762 4.340 -0.000 0.000 0.279 111 L C 0.029 177.108 176.870 0.348 0.000 1.054 111 L CA -0.947 53.975 54.840 0.136 0.000 0.804 111 L CB 1.287 43.394 42.059 0.081 0.000 1.200 111 L HN 0.959 nan 8.230 nan 0.000 0.436 112 D N 1.233 121.877 120.400 0.407 0.000 2.469 112 D HA 0.061 4.701 4.640 -0.000 0.000 0.278 112 D C 0.937 177.327 176.300 0.151 0.000 1.231 112 D CA -0.512 53.650 54.000 0.270 0.000 1.075 112 D CB 0.508 41.344 40.800 0.060 0.000 1.121 112 D HN 0.359 nan 8.370 nan 0.000 0.571 113 R N -0.976 119.587 120.500 0.105 0.000 2.189 113 R HA -0.092 4.248 4.340 -0.000 0.000 0.223 113 R C 0.295 176.636 176.300 0.067 0.000 1.092 113 R CA 0.984 57.138 56.100 0.090 0.000 0.989 113 R CB -0.038 30.318 30.300 0.093 0.000 0.876 113 R HN 0.405 nan 8.270 nan 0.000 0.457 114 D N -1.140 119.295 120.400 0.059 0.000 2.339 114 D HA 0.087 4.727 4.640 -0.000 0.000 0.217 114 D C 0.883 177.216 176.300 0.055 0.000 1.050 114 D CA 0.953 54.981 54.000 0.048 0.000 0.856 114 D CB 0.788 41.608 40.800 0.035 0.000 0.922 114 D HN 0.455 nan 8.370 nan 0.000 0.518 115 G N 1.304 110.149 108.800 0.074 0.000 2.143 115 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.249 115 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.249 115 G C 0.446 175.394 174.900 0.080 0.000 0.981 115 G CA -0.109 45.035 45.100 0.072 0.000 0.665 115 G HN 0.183 nan 8.290 nan 0.000 0.528 116 K N 0.897 121.357 120.400 0.100 0.000 2.172 116 K HA 0.480 4.800 4.320 -0.000 0.000 0.276 116 K C -2.440 174.266 176.600 0.178 0.000 1.013 116 K CA -1.950 54.401 56.287 0.108 0.000 0.913 116 K CB 1.388 33.939 32.500 0.086 0.000 1.055 116 K HN 0.039 nan 8.250 nan 0.000 0.461 117 P HA 0.189 nan 4.420 nan 0.000 0.275 117 P C -0.980 176.462 177.300 0.238 0.000 1.228 117 P CA -0.095 63.078 63.100 0.121 0.000 0.786 117 P CB 0.305 32.032 31.700 0.046 0.000 0.927 118 F N -1.685 118.275 119.950 0.017 0.000 2.668 118 F HA 0.618 5.145 4.527 0.000 0.000 0.309 118 F C -1.059 174.751 175.800 0.016 0.000 1.117 118 F CA -1.153 56.857 58.000 0.017 0.000 0.951 118 F CB 1.419 40.430 39.000 0.020 0.000 1.323 118 F HN 0.155 nan 8.300 nan 0.000 0.451 119 E N 1.707 121.990 120.200 0.139 0.000 2.207 119 E HA 0.676 5.026 4.350 -0.000 0.000 0.270 119 E C -1.920 174.785 176.600 0.175 0.000 0.927 119 E CA -1.216 55.203 56.400 0.033 0.000 0.799 119 E CB 2.889 32.605 29.700 0.027 0.000 1.172 119 E HN 0.659 nan 8.360 nan 0.000 0.404 120 L N 1.689 122.973 121.223 0.103 0.000 2.476 120 L HA 0.318 4.658 4.340 -0.000 0.000 0.269 120 L C -1.266 175.649 176.870 0.076 0.000 0.965 120 L CA -0.194 54.737 54.840 0.152 0.000 0.845 120 L CB 1.879 44.093 42.059 0.259 0.000 1.259 120 L HN 0.460 nan 8.230 nan 0.000 0.403 121 E N 3.519 123.759 120.200 0.066 0.000 2.197 121 E HA 0.774 5.124 4.350 -0.000 0.000 0.281 121 E C -0.992 175.635 176.600 0.045 0.000 0.995 121 E CA -0.661 55.765 56.400 0.043 0.000 0.808 121 E CB 1.756 31.476 29.700 0.033 0.000 1.093 121 E HN 0.743 nan 8.360 nan 0.000 0.394 122 A N 3.345 126.187 122.820 0.036 0.000 2.475 122 A HA 0.582 4.902 4.320 -0.000 0.000 0.301 122 A C -1.254 176.343 177.584 0.021 0.000 1.059 122 A CA -0.841 51.216 52.037 0.034 0.000 0.710 122 A CB 1.350 20.375 19.000 0.042 0.000 1.288 122 A HN 0.682 nan 8.150 nan 0.000 0.408 123 D N -0.157 120.253 120.400 0.017 0.000 2.801 123 D HA 0.753 5.393 4.640 -0.000 0.000 0.277 123 D C 0.769 177.072 176.300 0.006 0.000 1.125 123 D CA 0.149 54.155 54.000 0.009 0.000 1.102 123 D CB -0.041 40.763 40.800 0.006 0.000 1.400 123 D HN 1.728 nan 8.370 nan 0.000 0.601 124 G N -0.593 108.207 108.800 -0.000 0.000 2.574 124 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.282 124 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.282 124 G C 0.783 175.679 174.900 -0.007 0.000 1.257 124 G CA 0.287 45.384 45.100 -0.004 0.000 0.956 124 G HN 0.713 nan 8.290 nan 0.000 0.560 125 L N -0.188 121.030 121.223 -0.008 0.000 2.042 125 L HA -0.022 4.318 4.340 -0.000 0.000 0.210 125 L C 3.016 179.883 176.870 -0.004 0.000 1.076 125 L CA 2.350 57.182 54.840 -0.013 0.000 0.749 125 L CB -0.596 41.455 42.059 -0.012 0.000 0.893 125 L HN 0.628 nan 8.230 nan 0.000 0.432 126 L N -0.382 120.846 121.223 0.008 0.000 2.012 126 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 126 L C 2.735 179.619 176.870 0.023 0.000 1.073 126 L CA 1.644 56.497 54.840 0.021 0.000 0.748 126 L CB -0.490 41.589 42.059 0.033 0.000 0.891 126 L HN 0.342 nan 8.230 nan 0.000 0.431 127 A N 0.025 122.855 122.820 0.017 0.000 1.908 127 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 127 A C 2.080 179.672 177.584 0.013 0.000 1.181 127 A CA 1.812 53.858 52.037 0.016 0.000 0.627 127 A CB -0.656 18.349 19.000 0.008 0.000 0.818 127 A HN 0.486 nan 8.150 nan 0.000 0.445 128 I N -1.050 119.522 120.570 0.002 0.000 2.252 128 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 128 I C 2.498 178.631 176.117 0.026 0.000 1.102 128 I CA 0.902 62.200 61.300 -0.002 0.000 1.385 128 I CB -0.359 37.625 38.000 -0.027 0.000 1.064 128 I HN 0.385 nan 8.210 nan 0.000 0.414 129 C N 0.722 120.030 119.300 0.013 0.000 2.429 129 C HA -0.146 4.314 4.460 -0.000 0.000 0.277 129 C C 2.731 177.765 174.990 0.073 0.000 1.262 129 C CA 0.723 59.750 59.018 0.016 0.000 1.733 129 C CB -0.750 26.988 27.740 -0.004 0.000 2.010 129 C HN 0.421 nan 8.230 nan 0.000 0.483 130 I N 0.352 120.958 120.570 0.061 0.000 2.179 130 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 130 I C 2.663 178.827 176.117 0.078 0.000 1.088 130 I CA 1.607 62.948 61.300 0.069 0.000 1.357 130 I CB -0.585 37.447 38.000 0.053 0.000 1.051 130 I HN 0.474 nan 8.210 nan 0.000 0.409 131 Q N -0.428 119.411 119.800 0.065 0.000 2.084 131 Q HA -0.287 4.053 4.340 -0.000 0.000 0.202 131 Q C 2.132 178.183 176.000 0.084 0.000 0.978 131 Q CA 1.953 57.789 55.803 0.055 0.000 0.844 131 Q CB -0.401 28.351 28.738 0.022 0.000 0.898 131 Q HN 0.596 nan 8.270 nan 0.000 0.426 132 H N 0.470 119.542 119.070 0.004 0.000 2.352 132 H HA -0.127 4.429 4.556 -0.000 0.000 0.299 132 H C 1.731 177.081 175.328 0.036 0.000 1.097 132 H CA 1.505 57.558 56.048 0.008 0.000 1.311 132 H CB 0.408 30.185 29.762 0.025 0.000 1.377 132 H HN 0.117 nan 8.280 nan 0.000 0.504 133 E N 0.039 120.420 120.200 0.301 0.000 2.158 133 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 133 E C 2.288 178.995 176.600 0.178 0.000 0.982 133 E CA 0.601 57.187 56.400 0.311 0.000 0.823 133 E CB -0.090 29.733 29.700 0.203 0.000 0.766 133 E HN 0.628 nan 8.360 nan 0.000 0.468 134 M N 0.693 120.357 119.600 0.106 0.000 2.229 134 M HA -0.142 4.338 4.480 -0.000 0.000 0.264 134 M C 1.360 177.690 176.300 0.049 0.000 1.063 134 M CA 1.050 56.390 55.300 0.067 0.000 1.114 134 M CB -0.131 32.496 32.600 0.046 0.000 1.387 134 M HN -0.087 nan 8.290 nan 0.000 0.420 135 D N -0.340 120.069 120.400 0.014 0.000 2.097 135 D HA -0.180 4.460 4.640 -0.000 0.000 0.195 135 D C 1.885 178.160 176.300 -0.041 0.000 0.989 135 D CA 1.204 55.182 54.000 -0.036 0.000 0.827 135 D CB -0.443 40.298 40.800 -0.098 0.000 0.966 135 D HN 0.343 nan 8.370 nan 0.000 0.456 136 H N 0.092 119.161 119.070 -0.002 0.000 2.390 136 H HA -0.087 4.469 4.556 0.000 0.000 0.298 136 H C 2.208 177.547 175.328 0.019 0.000 1.106 136 H CA 0.770 56.821 56.048 0.005 0.000 1.297 136 H CB -0.280 29.498 29.762 0.027 0.000 1.375 136 H HN 0.231 nan 8.280 nan 0.000 0.509 137 L N 0.749 122.058 121.223 0.142 0.000 2.376 137 L HA -0.058 4.282 4.340 -0.000 0.000 0.219 137 L C 1.850 178.762 176.870 0.069 0.000 1.133 137 L CA 0.566 55.462 54.840 0.093 0.000 0.816 137 L CB 0.054 42.153 42.059 0.065 0.000 0.933 137 L HN 0.120 nan 8.230 nan 0.000 0.449 138 V N -4.037 115.907 119.914 0.050 0.000 3.121 138 V HA 0.555 4.675 4.120 -0.000 0.000 0.344 138 V C 1.051 177.155 176.094 0.016 0.000 1.390 138 V CA 0.172 62.488 62.300 0.027 0.000 1.177 138 V CB -0.165 31.665 31.823 0.011 0.000 1.163 138 V HN 0.385 nan 8.190 nan 0.000 0.484 139 G N 0.615 109.438 108.800 0.038 0.000 2.136 139 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.242 139 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.242 139 G C 0.057 174.947 174.900 -0.016 0.000 0.989 139 G CA 0.432 45.549 45.100 0.028 0.000 0.682 139 G HN 0.641 nan 8.290 nan 0.000 0.522 140 K N -0.290 120.081 120.400 -0.049 0.000 2.130 140 K HA 0.751 5.071 4.320 -0.000 0.000 0.268 140 K C 0.256 176.742 176.600 -0.189 0.000 0.983 140 K CA -0.532 55.688 56.287 -0.112 0.000 0.893 140 K CB 1.452 33.889 32.500 -0.105 0.000 1.066 140 K HN 0.195 nan 8.250 nan 0.000 0.450 141 L N 2.563 123.677 121.223 -0.182 0.000 2.323 141 L HA 0.368 4.708 4.340 -0.000 0.000 0.265 141 L C 1.039 177.845 176.870 -0.107 0.000 1.012 141 L CA -0.827 53.871 54.840 -0.237 0.000 0.820 141 L CB 0.906 42.840 42.059 -0.208 0.000 1.334 141 L HN 0.679 nan 8.230 nan 0.000 0.427 142 F N 0.533 120.437 119.950 -0.077 0.000 2.293 142 F HA -0.142 4.385 4.527 -0.000 0.000 0.300 142 F C 2.045 177.954 175.800 0.182 0.000 1.086 142 F CA 1.026 59.086 58.000 0.100 0.000 1.375 142 F CB -0.665 38.354 39.000 0.032 0.000 1.045 142 F HN 0.514 nan 8.300 nan 0.000 0.516 143 M N -0.276 119.167 119.600 -0.262 0.000 2.460 143 M HA -0.047 4.433 4.480 -0.000 0.000 0.263 143 M C 0.754 177.042 176.300 -0.019 0.000 1.071 143 M CA 1.702 56.928 55.300 -0.124 0.000 1.096 143 M CB -0.848 31.560 32.600 -0.319 0.000 1.408 143 M HN -0.056 nan 8.290 nan 0.000 0.463 144 D N 0.698 121.051 120.400 -0.078 0.000 2.263 144 D HA -0.109 4.531 4.640 -0.000 0.000 0.208 144 D C 1.282 177.445 176.300 -0.228 0.000 0.971 144 D CA 1.325 55.210 54.000 -0.193 0.000 0.867 144 D CB -0.410 40.193 40.800 -0.329 0.000 0.929 144 D HN 0.592 nan 8.370 nan 0.000 0.492 145 Y N 0.114 120.423 120.300 0.015 0.000 2.546 145 Y HA 0.159 4.709 4.550 -0.000 0.000 0.287 145 Y C 1.149 177.069 175.900 0.033 0.000 1.158 145 Y CA 0.051 58.167 58.100 0.027 0.000 1.307 145 Y CB 0.108 38.597 38.460 0.048 0.000 1.036 145 Y HN -0.139 nan 8.280 nan 0.000 0.532 146 L N -1.003 120.310 121.223 0.150 0.000 2.376 146 L HA 0.401 4.741 4.340 -0.000 0.000 0.267 146 L C 0.681 177.584 176.870 0.056 0.000 1.035 146 L CA -1.311 53.597 54.840 0.114 0.000 0.800 146 L CB 0.935 43.070 42.059 0.127 0.000 1.290 146 L HN -0.094 nan 8.230 nan 0.000 0.462 147 S N -0.500 115.229 115.700 0.047 0.000 2.584 147 S HA 0.147 4.617 4.470 -0.000 0.000 0.270 147 S C -1.963 172.645 174.600 0.015 0.000 1.346 147 S CA -0.860 57.356 58.200 0.026 0.000 1.018 147 S CB 0.793 64.008 63.200 0.025 0.000 0.899 147 S HN 0.399 nan 8.310 nan 0.000 0.542 148 P HA -0.127 nan 4.420 nan 0.000 0.216 148 P C 1.450 178.751 177.300 0.001 0.000 1.153 148 P CA 0.909 64.007 63.100 -0.003 0.000 0.858 148 P CB -0.062 31.634 31.700 -0.006 0.000 0.789 149 L N -0.662 120.565 121.223 0.007 0.000 2.056 149 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 149 L C 2.108 178.986 176.870 0.014 0.000 1.078 149 L CA 1.860 56.705 54.840 0.009 0.000 0.749 149 L CB -1.710 40.355 42.059 0.011 0.000 0.901 149 L HN 0.050 nan 8.230 nan 0.000 0.433 150 K N 0.102 120.515 120.400 0.022 0.000 2.057 150 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 150 K C 2.051 178.667 176.600 0.026 0.000 1.050 150 K CA 0.983 57.289 56.287 0.033 0.000 0.935 150 K CB -0.137 32.393 32.500 0.051 0.000 0.715 150 K HN 0.499 nan 8.250 nan 0.000 0.439 151 Q N 0.633 120.440 119.800 0.012 0.000 2.050 151 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 151 Q C 2.301 178.292 176.000 -0.015 0.000 0.980 151 Q CA 1.290 57.087 55.803 -0.010 0.000 0.840 151 Q CB -0.126 28.599 28.738 -0.023 0.000 0.898 151 Q HN 0.380 nan 8.270 nan 0.000 0.424 152 Q N 1.091 120.887 119.800 -0.008 0.000 2.124 152 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 152 Q C 2.183 178.182 176.000 -0.001 0.000 0.977 152 Q CA 1.198 56.997 55.803 -0.007 0.000 0.850 152 Q CB -0.019 28.717 28.738 -0.003 0.000 0.901 152 Q HN 0.219 nan 8.270 nan 0.000 0.429 153 R N 0.183 120.686 120.500 0.005 0.000 2.075 153 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 153 R C 2.173 178.480 176.300 0.011 0.000 1.126 153 R CA 1.347 57.454 56.100 0.011 0.000 0.963 153 R CB -0.273 30.038 30.300 0.019 0.000 0.858 153 R HN 0.346 nan 8.270 nan 0.000 0.435 154 I N 0.654 121.230 120.570 0.009 0.000 2.202 154 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 154 I C 2.567 178.675 176.117 -0.014 0.000 1.091 154 I CA 1.332 62.634 61.300 0.003 0.000 1.368 154 I CB -0.270 37.724 38.000 -0.009 0.000 1.058 154 I HN 0.205 nan 8.210 nan 0.000 0.410 155 R N 0.437 120.923 120.500 -0.024 0.000 2.113 155 R HA -0.268 4.072 4.340 -0.000 0.000 0.244 155 R C 2.307 178.604 176.300 -0.006 0.000 1.142 155 R CA 1.815 57.903 56.100 -0.020 0.000 0.953 155 R CB -0.490 29.798 30.300 -0.020 0.000 0.860 155 R HN 0.495 nan 8.270 nan 0.000 0.438 156 Q N 0.287 120.086 119.800 -0.001 0.000 2.079 156 Q HA -0.157 4.183 4.340 -0.000 0.000 0.200 156 Q C 2.067 178.072 176.000 0.008 0.000 0.974 156 Q CA 1.315 57.121 55.803 0.005 0.000 0.840 156 Q CB 0.019 28.760 28.738 0.006 0.000 0.898 156 Q HN 0.105 nan 8.270 nan 0.000 0.430 157 K N -0.041 120.364 120.400 0.009 0.000 2.044 157 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 157 K C 1.911 178.516 176.600 0.009 0.000 1.049 157 K CA 1.329 57.623 56.287 0.011 0.000 0.927 157 K CB -0.403 32.107 32.500 0.015 0.000 0.713 157 K HN 0.011 nan 8.250 nan 0.000 0.443 158 V N 1.068 120.983 119.914 0.002 0.000 2.427 158 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 158 V C 1.907 178.016 176.094 0.025 0.000 1.051 158 V CA 1.778 64.077 62.300 -0.002 0.000 1.048 158 V CB -0.389 31.420 31.823 -0.023 0.000 0.666 158 V HN 0.368 nan 8.190 nan 0.000 0.456 159 E N 0.004 120.218 120.200 0.023 0.000 2.106 159 E HA -0.241 4.109 4.350 -0.000 0.000 0.192 159 E C 2.264 178.881 176.600 0.028 0.000 0.984 159 E CA 1.099 57.517 56.400 0.030 0.000 0.806 159 E CB -0.122 29.590 29.700 0.020 0.000 0.750 159 E HN 0.521 nan 8.360 nan 0.000 0.458 160 K N 0.805 121.218 120.400 0.022 0.000 2.097 160 K HA -0.169 4.151 4.320 -0.000 0.000 0.205 160 K C 2.148 178.763 176.600 0.025 0.000 1.050 160 K CA 0.641 56.940 56.287 0.020 0.000 0.938 160 K CB 0.023 32.533 32.500 0.016 0.000 0.718 160 K HN 0.013 nan 8.250 nan 0.000 0.442 161 L N 2.123 123.363 121.223 0.028 0.000 2.017 161 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 161 L C 1.542 178.443 176.870 0.050 0.000 1.073 161 L CA 1.922 56.783 54.840 0.034 0.000 0.745 161 L CB -0.695 41.380 42.059 0.027 0.000 0.894 161 L HN 0.212 nan 8.230 nan 0.000 0.432 162 D N -1.418 119.022 120.400 0.068 0.000 2.224 162 D HA -0.146 4.494 4.640 -0.000 0.000 0.205 162 D C 2.320 178.649 176.300 0.047 0.000 0.965 162 D CA 0.612 54.661 54.000 0.081 0.000 0.852 162 D CB 0.050 40.918 40.800 0.114 0.000 0.947 162 D HN 0.214 nan 8.370 nan 0.000 0.494 163 R N 0.123 120.645 120.500 0.037 0.000 2.066 163 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 163 R C 1.863 178.177 176.300 0.022 0.000 1.131 163 R CA 0.820 56.935 56.100 0.025 0.000 0.955 163 R CB -0.184 30.129 30.300 0.021 0.000 0.851 163 R HN 0.014 nan 8.270 nan 0.000 0.432 164 L N 1.248 122.485 121.223 0.024 0.000 2.046 164 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 164 L C 2.166 179.050 176.870 0.024 0.000 1.077 164 L CA 1.728 56.581 54.840 0.022 0.000 0.747 164 L CB -1.089 40.983 42.059 0.022 0.000 0.896 164 L HN 0.184 nan 8.230 nan 0.000 0.432 165 K N -0.113 120.306 120.400 0.031 0.000 1.977 165 K HA -0.109 4.211 4.320 -0.000 0.000 0.218 165 K C 0.884 177.497 176.600 0.022 0.000 1.051 165 K CA 1.324 57.630 56.287 0.033 0.000 0.953 165 K CB -0.306 32.222 32.500 0.047 0.000 0.727 165 K HN 0.292 nan 8.250 nan 0.000 0.445 166 A N 1.273 124.104 122.820 0.019 0.000 2.524 166 A HA 0.012 4.332 4.320 -0.000 0.000 0.250 166 A C 0.549 178.140 177.584 0.012 0.000 1.078 166 A CA 0.322 52.367 52.037 0.012 0.000 0.761 166 A CB 0.286 19.291 19.000 0.009 0.000 1.012 166 A HN 0.425 nan 8.150 nan 0.000 0.500 167 R N 2.214 122.720 120.500 0.009 0.000 2.610 167 R HA 0.505 4.845 4.340 -0.000 0.000 0.171 167 R C 0.873 177.178 176.300 0.007 0.000 0.892 167 R CA 0.567 56.672 56.100 0.009 0.000 1.086 167 R CB -0.559 29.747 30.300 0.010 0.000 1.320 167 R HN 1.581 nan 8.270 nan 0.000 0.582 168 A N 0.000 122.823 122.820 0.006 0.000 2.254 168 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 168 A CA 0.000 52.040 52.037 0.004 0.000 0.836 168 A CB 0.000 19.002 19.000 0.004 0.000 0.831 168 A HN 0.000 nan 8.150 nan 0.000 0.486