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 1viz_1_B DATA FIRST_RESID 1 DATA SEQUENCE LYDVTEWKHV FKLDPNKDLP DEQLEILCES GTDAVIIGGX XXXXXDNVLR DATA SEQUENCE MMSKVRRFLV PCVLEVSAIE AIVPGFDLYF IPSVLNSKNA DWIVGMHQKA DATA SEQUENCE MKEYGELMSM EEIVAEGYCI ANPDCKAAAL TEADADLNMD DIVAYARVSE DATA SEQUENCE LLQLPIFYLE YSGVLGDIEA VKKTKAVLET STLFYGGGIK DAETAKQYAE DATA SEQUENCE HADVIVVGNA VYEDFDRALK TVAAVK 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.825 176.870 -0.075 0.000 1.165 1 L CA 0.000 54.679 54.840 -0.267 0.000 0.813 1 L CB 0.000 42.065 42.059 0.011 0.000 0.961 2 Y N -0.327 120.178 120.300 0.342 0.000 2.458 2 Y HA 0.273 4.823 4.550 0.001 0.000 0.256 2 Y C 0.477 176.507 175.900 0.217 0.000 1.159 2 Y CA -0.458 57.877 58.100 0.392 0.000 1.261 2 Y CB 0.463 39.078 38.460 0.259 0.000 1.119 2 Y HN 0.452 nan 8.280 nan 0.000 0.524 3 D N 1.209 121.735 120.400 0.210 0.000 2.325 3 D HA 0.034 4.675 4.640 0.001 0.000 0.251 3 D C 1.322 177.396 176.300 -0.377 0.000 1.196 3 D CA 0.146 54.134 54.000 -0.021 0.000 0.866 3 D CB 1.725 42.551 40.800 0.043 0.000 1.101 3 D HN 0.174 nan 8.370 nan 0.000 0.476 4 V N 2.302 121.826 119.914 -0.650 0.000 2.809 4 V HA -0.131 3.989 4.120 0.001 0.000 0.256 4 V C 1.888 177.758 176.094 -0.374 0.000 1.080 4 V CA 1.931 63.600 62.300 -1.051 0.000 1.102 4 V CB -1.288 30.064 31.823 -0.786 0.000 0.705 4 V HN 0.667 nan 8.190 nan 0.000 0.475 5 T N -2.219 112.227 114.554 -0.180 0.000 3.025 5 T HA -0.075 4.276 4.350 0.001 0.000 0.270 5 T C 1.502 176.202 174.700 -0.001 0.000 1.126 5 T CA 1.432 63.502 62.100 -0.050 0.000 1.105 5 T CB -0.440 68.414 68.868 -0.025 0.000 0.884 5 T HN 0.622 nan 8.240 nan 0.000 0.522 6 E N -0.551 119.656 120.200 0.011 0.000 2.472 6 E HA 0.093 4.444 4.350 0.001 0.000 0.196 6 E C -0.147 176.609 176.600 0.261 0.000 1.033 6 E CA -0.118 56.356 56.400 0.124 0.000 0.886 6 E CB 0.164 29.956 29.700 0.154 0.000 0.944 6 E HN 0.606 nan 8.360 nan 0.000 0.492 7 W N 1.253 122.559 121.300 0.010 0.000 2.215 7 W HA 0.267 4.927 4.660 0.001 0.000 0.342 7 W C 1.438 177.902 176.519 -0.091 0.000 1.237 7 W CA -0.630 56.694 57.345 -0.035 0.000 1.283 7 W CB 0.560 30.003 29.460 -0.027 0.000 1.131 7 W HN -0.157 nan 8.180 nan 0.000 0.606 8 K N -0.230 120.236 120.400 0.109 0.000 2.504 8 K HA 0.015 4.335 4.320 0.001 0.000 0.203 8 K C 0.004 176.571 176.600 -0.054 0.000 1.350 8 K CA 0.116 56.405 56.287 0.003 0.000 0.953 8 K CB 0.757 33.258 32.500 0.003 0.000 1.243 8 K HN 0.258 nan 8.250 nan 0.000 0.534 9 H N 0.883 119.832 119.070 -0.202 0.000 2.759 9 H HA 0.396 4.952 4.556 0.001 0.000 0.354 9 H C -1.596 173.504 175.328 -0.380 0.000 1.074 9 H CA -0.755 55.109 56.048 -0.307 0.000 1.226 9 H CB 1.761 31.319 29.762 -0.340 0.000 1.648 9 H HN -0.089 nan 8.280 nan 0.000 0.529 10 V N 2.451 121.992 119.914 -0.621 0.000 2.962 10 V HA 0.594 4.714 4.120 0.001 0.000 0.313 10 V C -1.080 174.703 176.094 -0.518 0.000 1.099 10 V CA -0.951 61.110 62.300 -0.397 0.000 0.971 10 V CB 2.098 33.828 31.823 -0.155 0.000 1.028 10 V HN 0.511 nan 8.190 nan 0.000 0.430 11 F N 1.939 121.844 119.950 -0.074 0.000 2.420 11 F HA 0.628 5.156 4.527 0.001 0.000 0.342 11 F C 0.408 176.212 175.800 0.008 0.000 1.113 11 F CA -0.403 57.579 58.000 -0.031 0.000 1.059 11 F CB 1.841 40.844 39.000 0.004 0.000 1.128 11 F HN 0.551 nan 8.300 nan 0.000 0.475 12 K N 5.569 126.120 120.400 0.252 0.000 2.307 12 K HA 0.600 4.920 4.320 0.001 0.000 0.263 12 K C -1.559 175.178 176.600 0.228 0.000 0.973 12 K CA -0.439 55.977 56.287 0.215 0.000 0.846 12 K CB 0.945 33.580 32.500 0.225 0.000 1.100 12 K HN 0.675 nan 8.250 nan 0.000 0.438 13 L N 2.553 123.899 121.223 0.204 0.000 2.334 13 L HA 0.340 4.680 4.340 0.001 0.000 0.273 13 L C -0.338 176.660 176.870 0.213 0.000 1.013 13 L CA -1.045 53.948 54.840 0.255 0.000 0.816 13 L CB 1.672 43.846 42.059 0.193 0.000 1.278 13 L HN 0.634 nan 8.230 nan 0.000 0.431 14 D N 3.643 124.181 120.400 0.230 0.000 2.317 14 D HA 0.206 4.847 4.640 0.001 0.000 0.234 14 D C -1.656 174.684 176.300 0.067 0.000 1.112 14 D CA -2.065 51.978 54.000 0.072 0.000 0.840 14 D CB 1.873 42.631 40.800 -0.070 0.000 1.078 14 D HN 0.194 nan 8.370 nan 0.000 0.486 15 P HA -0.121 nan 4.420 nan 0.000 0.219 15 P C 0.781 178.102 177.300 0.035 0.000 1.146 15 P CA 1.018 64.158 63.100 0.067 0.000 0.808 15 P CB -0.138 31.602 31.700 0.068 0.000 0.779 16 N N -0.027 118.673 118.700 -0.001 0.000 2.383 16 N HA 0.006 4.747 4.740 0.001 0.000 0.192 16 N C 0.760 176.236 175.510 -0.056 0.000 1.141 16 N CA 0.195 53.232 53.050 -0.022 0.000 0.851 16 N CB -0.468 38.001 38.487 -0.029 0.000 0.976 16 N HN 0.267 nan 8.380 nan 0.000 0.465 17 K N 0.766 121.117 120.400 -0.081 0.000 2.156 17 K HA 0.297 4.617 4.320 0.001 0.000 0.254 17 K C -1.397 175.210 176.600 0.013 0.000 0.950 17 K CA -0.798 55.398 56.287 -0.152 0.000 0.849 17 K CB 1.325 33.483 32.500 -0.571 0.000 1.100 17 K HN 0.220 nan 8.250 nan 0.000 0.434 18 D N 2.538 122.958 120.400 0.034 0.000 2.348 18 D HA 0.161 4.801 4.640 0.001 0.000 0.253 18 D C -0.493 175.912 176.300 0.175 0.000 1.161 18 D CA 0.218 54.267 54.000 0.083 0.000 0.876 18 D CB 0.762 41.588 40.800 0.044 0.000 1.160 18 D HN 0.169 nan 8.370 nan 0.000 0.459 19 L N 4.060 125.353 121.223 0.117 0.000 2.441 19 L HA 0.304 4.644 4.340 0.001 0.000 0.270 19 L C -2.457 174.395 176.870 -0.030 0.000 0.973 19 L CA -1.751 53.120 54.840 0.051 0.000 0.842 19 L CB 2.398 44.496 42.059 0.065 0.000 1.239 19 L HN 0.050 nan 8.230 nan 0.000 0.406 20 P HA 0.057 nan 4.420 nan 0.000 0.266 20 P C 0.050 177.286 177.300 -0.106 0.000 1.195 20 P CA -0.167 62.871 63.100 -0.103 0.000 0.768 20 P CB 0.760 32.366 31.700 -0.157 0.000 0.838 21 D N 1.348 121.711 120.400 -0.062 0.000 2.182 21 D HA -0.183 4.457 4.640 0.001 0.000 0.201 21 D C 1.560 177.828 176.300 -0.053 0.000 0.986 21 D CA 1.230 55.209 54.000 -0.035 0.000 0.847 21 D CB -0.095 40.700 40.800 -0.009 0.000 0.942 21 D HN 0.628 nan 8.370 nan 0.000 0.467 22 E N 0.426 120.572 120.200 -0.090 0.000 2.110 22 E HA -0.198 4.152 4.350 0.001 0.000 0.193 22 E C 1.907 178.403 176.600 -0.175 0.000 0.988 22 E CA 0.936 57.273 56.400 -0.104 0.000 0.804 22 E CB 0.139 29.769 29.700 -0.116 0.000 0.745 22 E HN 0.320 nan 8.360 nan 0.000 0.458 23 Q N 0.158 119.774 119.800 -0.307 0.000 2.083 23 Q HA -0.092 4.248 4.340 0.001 0.000 0.198 23 Q C 2.399 178.277 176.000 -0.204 0.000 0.969 23 Q CA 0.798 56.279 55.803 -0.537 0.000 0.838 23 Q CB -0.058 28.095 28.738 -0.974 0.000 0.900 23 Q HN 0.376 nan 8.270 nan 0.000 0.436 24 L N 1.015 122.148 121.223 -0.150 0.000 2.017 24 L HA -0.230 4.110 4.340 0.001 0.000 0.208 24 L C 2.226 179.004 176.870 -0.154 0.000 1.073 24 L CA 1.664 56.439 54.840 -0.107 0.000 0.745 24 L CB -0.346 41.685 42.059 -0.047 0.000 0.894 24 L HN 0.368 nan 8.230 nan 0.000 0.432 25 E N 0.064 120.214 120.200 -0.084 0.000 2.049 25 E HA -0.287 4.063 4.350 0.001 0.000 0.198 25 E C 2.213 178.702 176.600 -0.185 0.000 1.007 25 E CA 1.920 58.272 56.400 -0.080 0.000 0.809 25 E CB -0.132 29.633 29.700 0.107 0.000 0.749 25 E HN 0.518 nan 8.360 nan 0.000 0.450 26 I N 0.732 121.260 120.570 -0.069 0.000 2.226 26 I HA -0.306 3.864 4.170 0.001 0.000 0.245 26 I C 2.377 178.449 176.117 -0.074 0.000 1.100 26 I CA 0.839 62.129 61.300 -0.016 0.000 1.374 26 I CB -0.155 37.913 38.000 0.114 0.000 1.057 26 I HN 0.192 nan 8.210 nan 0.000 0.413 27 L N -0.383 120.782 121.223 -0.098 0.000 2.012 27 L HA -0.300 4.041 4.340 0.001 0.000 0.210 27 L C 2.755 179.498 176.870 -0.213 0.000 1.073 27 L CA 1.466 56.159 54.840 -0.245 0.000 0.748 27 L CB -0.629 41.208 42.059 -0.370 0.000 0.891 27 L HN 0.412 nan 8.230 nan 0.000 0.431 28 C N -0.052 119.018 119.300 -0.383 0.000 2.413 28 C HA -0.177 4.284 4.460 0.001 0.000 0.276 28 C C 2.373 177.114 174.990 -0.415 0.000 1.248 28 C CA 0.833 59.510 59.018 -0.568 0.000 1.742 28 C CB -0.861 26.023 27.740 -1.426 0.000 2.017 28 C HN 0.486 nan 8.230 nan 0.000 0.481 29 E N 0.848 120.840 120.200 -0.348 0.000 2.489 29 E HA -0.051 4.299 4.350 0.001 0.000 0.193 29 E C 1.872 178.424 176.600 -0.080 0.000 1.057 29 E CA 0.576 56.895 56.400 -0.135 0.000 0.866 29 E CB -0.022 29.652 29.700 -0.044 0.000 0.916 29 E HN 0.799 nan 8.360 nan 0.000 0.500 30 S N -0.391 115.260 115.700 -0.081 0.000 2.507 30 S HA -0.016 4.455 4.470 0.001 0.000 0.235 30 S C 1.784 176.336 174.600 -0.080 0.000 0.988 30 S CA 0.586 58.754 58.200 -0.052 0.000 0.944 30 S CB -0.053 63.157 63.200 0.016 0.000 0.762 30 S HN 0.380 nan 8.310 nan 0.000 0.526 31 G N 0.370 109.117 108.800 -0.088 0.000 2.175 31 G HA2 -0.265 3.695 3.960 0.001 0.000 0.244 31 G HA3 -0.265 3.695 3.960 0.001 0.000 0.244 31 G C 0.238 175.039 174.900 -0.166 0.000 0.982 31 G CA 0.283 45.315 45.100 -0.114 0.000 0.641 31 G HN 0.862 nan 8.290 nan 0.000 0.527 32 T N 0.250 114.702 114.554 -0.169 0.000 2.906 32 T HA 0.303 4.654 4.350 0.001 0.000 0.320 32 T C 1.363 175.938 174.700 -0.208 0.000 1.088 32 T CA 0.896 62.883 62.100 -0.189 0.000 1.120 32 T CB 0.292 69.144 68.868 -0.025 0.000 1.000 32 T HN 0.165 nan 8.240 nan 0.000 0.550 33 D N 1.774 121.998 120.400 -0.293 0.000 2.323 33 D HA 0.292 4.932 4.640 0.001 0.000 0.209 33 D C 0.436 176.219 176.300 -0.861 0.000 0.973 33 D CA 0.677 54.346 54.000 -0.551 0.000 0.874 33 D CB 0.241 40.676 40.800 -0.609 0.000 0.930 33 D HN 0.697 nan 8.370 nan 0.000 0.521 34 A N -0.263 122.179 122.820 -0.630 0.000 2.590 34 A HA 0.433 4.753 4.320 0.001 0.000 0.294 34 A C -1.510 175.947 177.584 -0.212 0.000 1.046 34 A CA -0.621 51.088 52.037 -0.547 0.000 0.684 34 A CB 1.222 19.609 19.000 -1.020 0.000 1.279 34 A HN -0.122 nan 8.150 nan 0.000 0.415 35 V N 2.698 122.558 119.914 -0.090 0.000 2.334 35 V HA 0.392 4.512 4.120 0.001 0.000 0.281 35 V C -0.223 175.890 176.094 0.032 0.000 1.016 35 V CA -0.142 62.173 62.300 0.026 0.000 0.832 35 V CB 0.993 32.838 31.823 0.037 0.000 0.999 35 V HN 0.647 nan 8.190 nan 0.000 0.439 36 I N 5.855 126.458 120.570 0.055 0.000 2.342 36 I HA 0.347 4.517 4.170 0.001 0.000 0.291 36 I C -0.439 175.720 176.117 0.071 0.000 1.010 36 I CA -0.474 60.844 61.300 0.030 0.000 1.308 36 I CB 1.293 39.344 38.000 0.086 0.000 1.400 36 I HN 0.340 nan 8.210 nan 0.000 0.488 37 I N 5.800 126.390 120.570 0.033 0.000 2.312 37 I HA 0.519 4.689 4.170 0.001 0.000 0.291 37 I C 0.629 176.741 176.117 -0.009 0.000 1.031 37 I CA -0.183 61.151 61.300 0.056 0.000 1.293 37 I CB 0.351 38.438 38.000 0.144 0.000 1.403 37 I HN 0.658 nan 8.210 nan 0.000 0.484 38 G N 3.518 112.341 108.800 0.039 0.000 2.733 38 G HA2 0.709 4.669 3.960 0.001 0.000 0.297 38 G HA3 0.709 4.669 3.960 0.001 0.000 0.297 38 G C -0.843 174.071 174.900 0.024 0.000 1.422 38 G CA -0.547 44.566 45.100 0.022 0.000 0.942 38 G HN 0.796 nan 8.290 nan 0.000 0.510 47 N N 0.757 119.481 118.700 0.040 0.000 2.216 47 N HA -0.038 4.703 4.740 0.001 0.000 0.183 47 N C 2.069 177.623 175.510 0.074 0.000 1.017 47 N CA 2.005 55.083 53.050 0.047 0.000 0.861 47 N CB -0.803 37.706 38.487 0.037 0.000 0.986 47 N HN 0.120 nan 8.380 nan 0.000 0.428 48 V N 0.384 120.353 119.914 0.091 0.000 2.287 48 V HA -0.172 3.949 4.120 0.001 0.000 0.248 48 V C 2.548 178.747 176.094 0.174 0.000 1.053 48 V CA 1.574 63.968 62.300 0.157 0.000 1.027 48 V CB -0.567 31.348 31.823 0.153 0.000 0.646 48 V HN 0.593 nan 8.190 nan 0.000 0.447 49 L N 0.267 121.557 121.223 0.113 0.000 1.989 49 L HA -0.174 4.167 4.340 0.001 0.000 0.211 49 L C 2.541 179.429 176.870 0.030 0.000 1.071 49 L CA 2.004 56.885 54.840 0.068 0.000 0.749 49 L CB -0.995 41.092 42.059 0.048 0.000 0.890 49 L HN 0.186 nan 8.230 nan 0.000 0.431 50 R N -1.332 119.190 120.500 0.036 0.000 2.083 50 R HA -0.218 4.122 4.340 0.001 0.000 0.237 50 R C 2.337 178.652 176.300 0.024 0.000 1.137 50 R CA 2.147 58.261 56.100 0.023 0.000 0.951 50 R CB -0.394 29.923 30.300 0.027 0.000 0.851 50 R HN 0.404 nan 8.270 nan 0.000 0.434 51 M N 0.104 119.735 119.600 0.051 0.000 2.117 51 M HA -0.215 4.265 4.480 0.001 0.000 0.262 51 M C 2.336 178.642 176.300 0.011 0.000 1.065 51 M CA 1.489 56.826 55.300 0.062 0.000 1.114 51 M CB -0.094 32.574 32.600 0.113 0.000 1.361 51 M HN 0.147 nan 8.290 nan 0.000 0.408 52 M N 0.111 119.677 119.600 -0.057 0.000 2.073 52 M HA -0.208 4.272 4.480 0.001 0.000 0.258 52 M C 2.223 178.397 176.300 -0.209 0.000 1.070 52 M CA 2.745 57.841 55.300 -0.340 0.000 1.103 52 M CB -1.012 31.232 32.600 -0.593 0.000 1.321 52 M HN 0.493 nan 8.290 nan 0.000 0.405 53 S N -0.419 115.211 115.700 -0.117 0.000 2.423 53 S HA -0.124 4.346 4.470 0.001 0.000 0.231 53 S C 1.849 176.424 174.600 -0.041 0.000 1.014 53 S CA 1.121 59.273 58.200 -0.080 0.000 0.965 53 S CB -0.483 62.686 63.200 -0.051 0.000 0.785 53 S HN 0.571 nan 8.310 nan 0.000 0.495 54 K N 0.599 120.997 120.400 -0.004 0.000 2.103 54 K HA 0.101 4.422 4.320 0.001 0.000 0.204 54 K C 1.929 178.620 176.600 0.152 0.000 1.052 54 K CA 1.241 57.561 56.287 0.056 0.000 0.945 54 K CB -0.200 32.340 32.500 0.066 0.000 0.722 54 K HN 0.290 nan 8.250 nan 0.000 0.443 55 V N 0.759 120.748 119.914 0.125 0.000 2.725 55 V HA -0.049 4.071 4.120 0.001 0.000 0.247 55 V C 2.169 178.400 176.094 0.230 0.000 1.058 55 V CA 0.848 63.292 62.300 0.240 0.000 1.080 55 V CB -0.329 31.559 31.823 0.109 0.000 0.713 55 V HN 0.230 nan 8.190 nan 0.000 0.465 56 R N 0.841 121.359 120.500 0.030 0.000 2.117 56 R HA -0.239 4.102 4.340 0.001 0.000 0.243 56 R C 2.594 178.894 176.300 0.001 0.000 1.143 56 R CA 2.120 58.209 56.100 -0.018 0.000 0.968 56 R CB -0.254 29.985 30.300 -0.103 0.000 0.863 56 R HN 0.519 nan 8.270 nan 0.000 0.444 57 R N 0.465 120.915 120.500 -0.084 0.000 2.139 57 R HA -0.128 4.213 4.340 0.001 0.000 0.243 57 R C 0.887 177.055 176.300 -0.220 0.000 1.145 57 R CA 1.755 57.728 56.100 -0.211 0.000 0.976 57 R CB -1.488 28.576 30.300 -0.393 0.000 0.866 57 R HN 0.149 nan 8.270 nan 0.000 0.449 58 F N -0.119 119.827 119.950 -0.008 0.000 2.440 58 F HA 0.267 4.795 4.527 0.001 0.000 0.323 58 F C 1.943 177.749 175.800 0.010 0.000 1.192 58 F CA -0.393 57.605 58.000 -0.003 0.000 1.252 58 F CB 0.687 39.682 39.000 -0.008 0.000 1.214 58 F HN -0.100 nan 8.300 nan 0.000 0.578 59 L N 1.104 122.449 121.223 0.205 0.000 2.217 59 L HA -0.020 4.320 4.340 0.001 0.000 0.211 59 L C 0.863 177.785 176.870 0.086 0.000 1.107 59 L CA 0.280 55.191 54.840 0.120 0.000 0.783 59 L CB -0.435 41.669 42.059 0.075 0.000 0.919 59 L HN 0.356 nan 8.230 nan 0.000 0.442 60 V N 1.933 121.900 119.914 0.089 0.000 2.599 60 V HA 0.076 4.197 4.120 0.001 0.000 0.300 60 V C -1.804 174.301 176.094 0.017 0.000 1.034 60 V CA -1.340 60.950 62.300 -0.015 0.000 1.115 60 V CB 0.784 32.572 31.823 -0.059 0.000 0.934 60 V HN -0.005 nan 8.190 nan 0.000 0.485 61 P HA 0.097 nan 4.420 nan 0.000 0.262 61 P C -0.821 176.526 177.300 0.078 0.000 1.182 61 P CA 0.105 63.275 63.100 0.117 0.000 0.761 61 P CB -0.035 31.727 31.700 0.104 0.000 0.795 62 C N 2.549 121.940 119.300 0.151 0.000 2.382 62 C HA 0.792 5.252 4.460 0.001 0.000 0.327 62 C C -0.323 174.785 174.990 0.196 0.000 1.250 62 C CA -0.868 58.234 59.018 0.141 0.000 1.707 62 C CB 0.485 28.297 27.740 0.120 0.000 2.272 62 C HN 0.313 nan 8.230 nan 0.000 0.506 63 V N 3.936 123.903 119.914 0.089 0.000 2.656 63 V HA 0.563 4.684 4.120 0.001 0.000 0.307 63 V C -0.431 175.409 176.094 -0.424 0.000 1.051 63 V CA -0.420 61.751 62.300 -0.216 0.000 0.893 63 V CB 1.620 33.157 31.823 -0.476 0.000 0.999 63 V HN 0.905 nan 8.190 nan 0.000 0.426 64 L N 3.530 124.198 121.223 -0.925 0.000 2.272 64 L HA 0.537 4.877 4.340 0.001 0.000 0.289 64 L C 0.055 176.662 176.870 -0.440 0.000 1.032 64 L CA 0.172 54.399 54.840 -1.021 0.000 0.810 64 L CB 1.216 42.320 42.059 -1.591 0.000 1.205 64 L HN 0.795 nan 8.230 nan 0.000 0.422 65 E N 4.085 124.145 120.200 -0.232 0.000 2.089 65 E HA 0.272 4.623 4.350 0.001 0.000 0.284 65 E C -1.121 175.461 176.600 -0.030 0.000 1.023 65 E CA -0.583 55.803 56.400 -0.024 0.000 0.819 65 E CB 0.954 30.693 29.700 0.065 0.000 1.076 65 E HN 0.546 nan 8.360 nan 0.000 0.396 66 V N 4.555 124.475 119.914 0.011 0.000 2.439 66 V HA -0.012 4.108 4.120 0.001 0.000 0.271 66 V C 1.081 177.184 176.094 0.015 0.000 1.040 66 V CA 0.543 62.839 62.300 -0.006 0.000 1.002 66 V CB 0.974 32.793 31.823 -0.006 0.000 1.000 66 V HN 0.790 nan 8.190 nan 0.000 0.477 67 S N 2.919 118.634 115.700 0.024 0.000 2.578 67 S HA 0.598 5.069 4.470 0.001 0.000 0.228 67 S C 0.399 175.022 174.600 0.039 0.000 1.022 67 S CA 0.291 58.555 58.200 0.107 0.000 0.967 67 S CB 0.714 63.991 63.200 0.128 0.000 0.914 67 S HN 1.112 nan 8.310 nan 0.000 0.515 68 A N 1.481 124.289 122.820 -0.020 0.000 2.465 68 A HA 0.639 4.959 4.320 0.001 0.000 0.292 68 A C 0.508 178.062 177.584 -0.050 0.000 1.041 68 A CA -0.827 51.179 52.037 -0.052 0.000 0.718 68 A CB 0.341 19.328 19.000 -0.021 0.000 1.266 68 A HN 0.563 nan 8.150 nan 0.000 0.403 69 I N 0.658 121.204 120.570 -0.040 0.000 2.394 69 I HA -0.110 4.060 4.170 0.001 0.000 0.251 69 I C 1.924 177.986 176.117 -0.093 0.000 1.136 69 I CA 1.783 63.071 61.300 -0.020 0.000 1.425 69 I CB -0.121 37.951 38.000 0.120 0.000 1.079 69 I HN 0.701 nan 8.210 nan 0.000 0.425 70 E N 2.726 122.926 120.200 0.000 0.000 2.338 70 E HA -0.153 4.197 4.350 0.001 0.000 0.197 70 E C 1.919 178.473 176.600 -0.078 0.000 1.007 70 E CA 1.343 57.734 56.400 -0.016 0.000 0.849 70 E CB -0.357 29.376 29.700 0.055 0.000 0.774 70 E HN 0.654 nan 8.360 nan 0.000 0.506 71 A N 1.250 124.031 122.820 -0.066 0.000 2.251 71 A HA 0.212 4.533 4.320 0.001 0.000 0.209 71 A C 1.230 178.786 177.584 -0.047 0.000 1.187 71 A CA -0.360 51.653 52.037 -0.040 0.000 0.823 71 A CB -0.362 18.629 19.000 -0.014 0.000 0.846 71 A HN 0.149 nan 8.150 nan 0.000 0.486 72 I N 0.396 120.889 120.570 -0.128 0.000 2.556 72 I HA 0.211 4.382 4.170 0.001 0.000 0.284 72 I C -0.299 175.785 176.117 -0.055 0.000 1.114 72 I CA 0.234 61.473 61.300 -0.102 0.000 1.418 72 I CB 1.030 38.877 38.000 -0.255 0.000 1.394 72 I HN -0.071 nan 8.210 nan 0.000 0.552 73 V N 7.808 127.811 119.914 0.149 0.000 2.888 73 V HA 0.425 4.545 4.120 0.001 0.000 0.309 73 V C -2.234 174.057 176.094 0.329 0.000 1.114 73 V CA -1.707 60.699 62.300 0.176 0.000 0.940 73 V CB 2.663 34.596 31.823 0.183 0.000 1.021 73 V HN 0.553 nan 8.190 nan 0.000 0.426 74 P HA 0.428 nan 4.420 nan 0.000 0.270 74 P C 0.643 178.086 177.300 0.239 0.000 1.223 74 P CA 1.029 64.266 63.100 0.229 0.000 0.785 74 P CB 0.833 32.589 31.700 0.093 0.000 0.923 75 G N -0.747 108.193 108.800 0.233 0.000 2.296 75 G HA2 -0.167 3.794 3.960 0.001 0.000 0.188 75 G HA3 -0.167 3.794 3.960 0.001 0.000 0.188 75 G C -0.203 174.644 174.900 -0.087 0.000 1.000 75 G CA -0.618 44.494 45.100 0.020 0.000 0.672 75 G HN 0.366 nan 8.290 nan 0.000 0.483 76 F N 2.084 122.051 119.950 0.028 0.000 2.375 76 F HA 0.447 4.975 4.527 0.001 0.000 0.333 76 F C 1.444 177.174 175.800 -0.118 0.000 1.104 76 F CA -0.279 57.604 58.000 -0.196 0.000 1.149 76 F CB 0.908 39.498 39.000 -0.683 0.000 1.190 76 F HN -0.108 nan 8.300 nan 0.000 0.533 77 D N 1.693 122.167 120.400 0.122 0.000 2.144 77 D HA -0.028 4.612 4.640 0.001 0.000 0.200 77 D C 0.231 176.602 176.300 0.119 0.000 0.978 77 D CA 1.558 55.621 54.000 0.106 0.000 0.833 77 D CB 0.234 41.167 40.800 0.221 0.000 0.961 77 D HN 0.213 nan 8.370 nan 0.000 0.470 78 L N -0.755 120.500 121.223 0.054 0.000 2.466 78 L HA 0.333 4.673 4.340 0.001 0.000 0.258 78 L C -1.487 175.270 176.870 -0.188 0.000 0.973 78 L CA -0.950 53.955 54.840 0.109 0.000 0.826 78 L CB 2.255 44.467 42.059 0.254 0.000 1.372 78 L HN -0.213 nan 8.230 nan 0.000 0.409 79 Y N 1.707 122.098 120.300 0.152 0.000 2.328 79 Y HA 0.519 5.069 4.550 0.001 0.000 0.333 79 Y C -0.561 175.525 175.900 0.311 0.000 0.958 79 Y CA -0.518 57.630 58.100 0.079 0.000 1.167 79 Y CB 1.425 39.903 38.460 0.030 0.000 1.151 79 Y HN 0.197 nan 8.280 nan 0.000 0.470 80 F N 4.539 124.524 119.950 0.059 0.000 2.405 80 F HA 0.455 4.983 4.527 0.001 0.000 0.355 80 F C 0.026 175.843 175.800 0.029 0.000 1.121 80 F CA -1.855 56.177 58.000 0.053 0.000 1.112 80 F CB 0.794 39.829 39.000 0.057 0.000 1.126 80 F HN 0.299 nan 8.300 nan 0.000 0.481 81 I N 6.278 126.943 120.570 0.158 0.000 2.354 81 I HA 0.268 4.439 4.170 0.001 0.000 0.286 81 I C -2.395 173.752 176.117 0.050 0.000 1.007 81 I CA -2.116 59.176 61.300 -0.013 0.000 1.167 81 I CB 1.708 39.551 38.000 -0.261 0.000 1.320 81 I HN 0.263 nan 8.210 nan 0.000 0.458 82 P HA 0.141 nan 4.420 nan 0.000 0.276 82 P C -0.744 176.736 177.300 0.300 0.000 1.230 82 P CA -0.253 62.962 63.100 0.191 0.000 0.776 82 P CB 0.814 32.510 31.700 -0.007 0.000 0.888 83 S N 1.926 117.803 115.700 0.296 0.000 2.461 83 S HA 0.241 4.712 4.470 0.001 0.000 0.322 83 S C 0.047 174.745 174.600 0.164 0.000 1.063 83 S CA -0.621 57.719 58.200 0.233 0.000 1.120 83 S CB 0.235 63.510 63.200 0.125 0.000 0.968 83 S HN 0.137 nan 8.310 nan 0.000 0.467 84 V N 6.311 126.296 119.914 0.118 0.000 2.326 84 V HA 0.085 4.205 4.120 0.001 0.000 0.249 84 V C 1.366 177.463 176.094 0.005 0.000 1.114 84 V CA 0.106 62.413 62.300 0.012 0.000 1.028 84 V CB -0.543 31.209 31.823 -0.119 0.000 1.170 84 V HN 0.869 nan 8.190 nan 0.000 0.494 85 L N 3.366 124.588 121.223 -0.002 0.000 2.191 85 L HA -0.111 4.230 4.340 0.001 0.000 0.212 85 L C 2.076 178.903 176.870 -0.072 0.000 1.103 85 L CA 1.145 56.010 54.840 0.041 0.000 0.769 85 L CB -0.289 41.877 42.059 0.178 0.000 0.908 85 L HN 0.852 nan 8.230 nan 0.000 0.438 86 N N -1.217 117.266 118.700 -0.362 0.000 2.268 86 N HA -0.030 4.710 4.740 0.001 0.000 0.204 86 N C 0.417 175.855 175.510 -0.120 0.000 1.124 86 N CA -0.050 52.777 53.050 -0.372 0.000 0.838 86 N CB 0.161 38.208 38.487 -0.733 0.000 0.994 86 N HN 0.013 nan 8.380 nan 0.000 0.489 87 S N 0.467 116.129 115.700 -0.064 0.000 2.580 87 S HA 0.225 4.695 4.470 0.001 0.000 0.274 87 S C 0.783 175.408 174.600 0.041 0.000 1.329 87 S CA -0.394 57.793 58.200 -0.022 0.000 1.036 87 S CB 0.944 64.163 63.200 0.032 0.000 0.919 87 S HN 0.150 nan 8.310 nan 0.000 0.515 88 K N 2.236 122.661 120.400 0.041 0.000 2.444 88 K HA 0.226 4.547 4.320 0.001 0.000 0.193 88 K C 0.008 176.654 176.600 0.078 0.000 1.024 88 K CA 0.035 56.356 56.287 0.057 0.000 1.077 88 K CB 0.048 32.572 32.500 0.040 0.000 0.833 88 K HN 0.428 nan 8.250 nan 0.000 0.517 89 N N 0.081 118.853 118.700 0.121 0.000 2.446 89 N HA 0.215 4.955 4.740 0.001 0.000 0.265 89 N C 0.351 175.943 175.510 0.137 0.000 0.975 89 N CA -0.240 52.898 53.050 0.146 0.000 0.928 89 N CB 1.545 40.186 38.487 0.257 0.000 1.160 89 N HN -0.010 nan 8.380 nan 0.000 0.495 90 A N 3.345 126.208 122.820 0.072 0.000 1.986 90 A HA -0.189 4.131 4.320 0.001 0.000 0.220 90 A C 1.322 178.917 177.584 0.020 0.000 1.171 90 A CA 1.715 53.779 52.037 0.045 0.000 0.640 90 A CB -0.333 18.678 19.000 0.018 0.000 0.811 90 A HN 0.745 nan 8.150 nan 0.000 0.451 91 D N -1.468 118.911 120.400 -0.034 0.000 2.221 91 D HA -0.158 4.482 4.640 0.001 0.000 0.204 91 D C 1.186 177.339 176.300 -0.244 0.000 0.982 91 D CA 0.997 54.891 54.000 -0.178 0.000 0.857 91 D CB -0.317 40.304 40.800 -0.298 0.000 0.934 91 D HN 0.814 nan 8.370 nan 0.000 0.475 92 W N -0.039 121.261 121.300 0.001 0.000 3.290 92 W HA 0.338 4.999 4.660 0.000 0.000 0.287 92 W C 1.618 178.145 176.519 0.014 0.000 1.288 92 W CA -0.291 57.047 57.345 -0.011 0.000 1.725 92 W CB 0.201 29.628 29.460 -0.055 0.000 1.103 92 W HN -0.052 nan 8.180 nan 0.000 0.670 93 I N -1.179 119.504 120.570 0.189 0.000 3.132 93 I HA -0.043 4.127 4.170 0.001 0.000 0.255 93 I C 1.817 177.933 176.117 -0.002 0.000 1.118 93 I CA 0.748 62.113 61.300 0.108 0.000 1.463 93 I CB -0.318 37.725 38.000 0.071 0.000 1.356 93 I HN -0.155 nan 8.210 nan 0.000 0.463 94 V N -3.278 116.627 119.914 -0.015 0.000 3.380 94 V HA 0.450 4.570 4.120 0.001 0.000 0.277 94 V C 1.824 177.945 176.094 0.046 0.000 1.590 94 V CA 0.528 62.764 62.300 -0.108 0.000 1.019 94 V CB -0.276 31.454 31.823 -0.155 0.000 0.828 94 V HN 0.251 nan 8.190 nan 0.000 0.427 95 G N 0.610 109.425 108.800 0.025 0.000 2.440 95 G HA2 -0.203 3.757 3.960 0.001 0.000 0.218 95 G HA3 -0.203 3.757 3.960 0.001 0.000 0.218 95 G C 1.433 176.327 174.900 -0.009 0.000 1.154 95 G CA 1.494 46.587 45.100 -0.012 0.000 0.767 95 G HN 0.379 nan 8.290 nan 0.000 0.552 96 M N -0.111 119.483 119.600 -0.011 0.000 2.159 96 M HA -0.053 4.428 4.480 0.001 0.000 0.263 96 M C 2.380 178.687 176.300 0.011 0.000 1.063 96 M CA 1.120 56.388 55.300 -0.053 0.000 1.110 96 M CB -0.470 32.046 32.600 -0.139 0.000 1.374 96 M HN 0.411 nan 8.290 nan 0.000 0.411 97 H N -1.156 117.897 119.070 -0.028 0.000 2.353 97 H HA -0.184 4.372 4.556 0.001 0.000 0.300 97 H C 2.091 177.414 175.328 -0.008 0.000 1.090 97 H CA 1.301 57.347 56.048 -0.003 0.000 1.327 97 H CB -0.151 29.615 29.762 0.006 0.000 1.383 97 H HN 0.472 nan 8.280 nan 0.000 0.508 98 Q N 1.791 121.661 119.800 0.118 0.000 2.083 98 Q HA -0.113 4.228 4.340 0.001 0.000 0.198 98 Q C 1.908 177.914 176.000 0.009 0.000 0.969 98 Q CA 1.097 56.927 55.803 0.045 0.000 0.838 98 Q CB 0.162 28.910 28.738 0.017 0.000 0.900 98 Q HN 0.423 nan 8.270 nan 0.000 0.436 99 K N 0.247 120.644 120.400 -0.004 0.000 2.032 99 K HA -0.119 4.202 4.320 0.001 0.000 0.209 99 K C 2.169 178.761 176.600 -0.014 0.000 1.048 99 K CA 1.438 57.706 56.287 -0.032 0.000 0.927 99 K CB -0.318 32.158 32.500 -0.039 0.000 0.712 99 K HN 0.209 nan 8.250 nan 0.000 0.441 100 A N 1.402 124.248 122.820 0.044 0.000 1.892 100 A HA -0.220 4.100 4.320 0.001 0.000 0.218 100 A C 2.157 179.781 177.584 0.068 0.000 1.188 100 A CA 1.859 53.966 52.037 0.117 0.000 0.631 100 A CB -0.478 18.555 19.000 0.054 0.000 0.822 100 A HN 0.158 nan 8.150 nan 0.000 0.447 101 M N -0.717 118.902 119.600 0.032 0.000 2.175 101 M HA -0.087 4.393 4.480 0.001 0.000 0.264 101 M C 2.105 178.393 176.300 -0.020 0.000 1.063 101 M CA 1.813 57.123 55.300 0.016 0.000 1.119 101 M CB -1.072 31.542 32.600 0.023 0.000 1.377 101 M HN 0.550 nan 8.290 nan 0.000 0.415 102 K N 0.171 120.542 120.400 -0.047 0.000 2.076 102 K HA -0.105 4.216 4.320 0.001 0.000 0.204 102 K C 1.702 178.214 176.600 -0.148 0.000 1.051 102 K CA 0.937 57.177 56.287 -0.080 0.000 0.949 102 K CB 0.352 32.805 32.500 -0.078 0.000 0.726 102 K HN 0.210 nan 8.250 nan 0.000 0.443 103 E N -0.792 119.255 120.200 -0.256 0.000 2.216 103 E HA -0.045 4.305 4.350 0.001 0.000 0.192 103 E C 0.310 176.553 176.600 -0.595 0.000 0.973 103 E CA 0.741 56.826 56.400 -0.524 0.000 0.851 103 E CB 0.368 29.547 29.700 -0.869 0.000 0.804 103 E HN 0.398 nan 8.360 nan 0.000 0.477 104 Y N -0.246 120.031 120.300 -0.039 0.000 2.672 104 Y HA 0.339 4.889 4.550 0.001 0.000 0.272 104 Y C 1.716 177.587 175.900 -0.048 0.000 1.055 104 Y CA -0.387 57.685 58.100 -0.047 0.000 1.151 104 Y CB 0.917 39.340 38.460 -0.061 0.000 1.190 104 Y HN -0.014 nan 8.280 nan 0.000 0.574 105 G N 0.424 109.248 108.800 0.041 0.000 2.422 105 G HA2 -0.235 3.725 3.960 0.001 0.000 0.218 105 G HA3 -0.235 3.725 3.960 0.001 0.000 0.218 105 G C 1.254 176.167 174.900 0.022 0.000 1.146 105 G CA 1.044 46.157 45.100 0.023 0.000 0.769 105 G HN 0.358 nan 8.290 nan 0.000 0.547 106 E N -0.126 120.089 120.200 0.026 0.000 2.072 106 E HA -0.032 4.318 4.350 0.001 0.000 0.191 106 E C 2.291 178.899 176.600 0.013 0.000 0.985 106 E CA 0.355 56.766 56.400 0.019 0.000 0.801 106 E CB -0.352 29.360 29.700 0.020 0.000 0.750 106 E HN 0.307 nan 8.360 nan 0.000 0.452 107 L N 0.274 121.512 121.223 0.024 0.000 2.042 107 L HA -0.180 4.161 4.340 0.001 0.000 0.210 107 L C 1.956 178.781 176.870 -0.074 0.000 1.076 107 L CA 1.661 56.483 54.840 -0.029 0.000 0.749 107 L CB -0.301 41.733 42.059 -0.041 0.000 0.893 107 L HN 0.200 nan 8.230 nan 0.000 0.432 108 M N -1.641 117.934 119.600 -0.041 0.000 2.159 108 M HA -0.154 4.327 4.480 0.001 0.000 0.263 108 M C 2.357 178.640 176.300 -0.028 0.000 1.063 108 M CA 1.388 56.657 55.300 -0.052 0.000 1.110 108 M CB -1.378 31.217 32.600 -0.009 0.000 1.374 108 M HN 0.235 nan 8.290 nan 0.000 0.411 109 S N 1.099 116.793 115.700 -0.010 0.000 2.402 109 S HA -0.063 4.407 4.470 0.001 0.000 0.229 109 S C 1.790 176.391 174.600 0.001 0.000 1.021 109 S CA 1.326 59.526 58.200 0.001 0.000 0.974 109 S CB -0.277 62.926 63.200 0.006 0.000 0.800 109 S HN 0.673 nan 8.310 nan 0.000 0.484 110 M N -0.214 119.381 119.600 -0.009 0.000 2.502 110 M HA 0.266 4.746 4.480 0.001 0.000 0.243 110 M C -0.395 175.909 176.300 0.007 0.000 1.130 110 M CA 0.510 55.810 55.300 0.000 0.000 1.055 110 M CB 0.323 32.923 32.600 -0.000 0.000 1.457 110 M HN -0.146 nan 8.290 nan 0.000 0.488 111 E N 1.698 121.888 120.200 -0.017 0.000 2.263 111 E HA 0.330 4.681 4.350 0.001 0.000 0.264 111 E C -1.259 175.396 176.600 0.091 0.000 0.923 111 E CA -0.509 55.906 56.400 0.025 0.000 0.802 111 E CB 1.600 31.184 29.700 -0.194 0.000 1.228 111 E HN 0.105 nan 8.360 nan 0.000 0.417 112 E N 1.745 122.064 120.200 0.199 0.000 2.105 112 E HA 0.202 4.552 4.350 0.001 0.000 0.285 112 E C -0.829 175.934 176.600 0.272 0.000 1.055 112 E CA -0.264 56.250 56.400 0.190 0.000 0.843 112 E CB 0.065 29.863 29.700 0.164 0.000 1.067 112 E HN 0.222 nan 8.360 nan 0.000 0.398 113 I N 5.178 125.861 120.570 0.188 0.000 2.377 113 I HA 0.341 4.511 4.170 0.001 0.000 0.293 113 I C -0.530 175.681 176.117 0.157 0.000 0.987 113 I CA -1.050 60.367 61.300 0.194 0.000 1.185 113 I CB 1.358 39.421 38.000 0.104 0.000 1.341 113 I HN 0.224 nan 8.210 nan 0.000 0.455 114 V N 4.938 124.956 119.914 0.174 0.000 2.483 114 V HA 0.545 4.665 4.120 0.001 0.000 0.297 114 V C 0.479 176.558 176.094 -0.025 0.000 1.027 114 V CA -0.981 61.335 62.300 0.026 0.000 0.855 114 V CB 1.619 33.373 31.823 -0.116 0.000 0.995 114 V HN 0.870 nan 8.190 nan 0.000 0.424 115 A N 3.714 126.530 122.820 -0.006 0.000 2.491 115 A HA 0.389 4.710 4.320 0.001 0.000 0.261 115 A C 0.230 177.773 177.584 -0.069 0.000 1.101 115 A CA 0.097 52.162 52.037 0.048 0.000 0.772 115 A CB 0.024 19.078 19.000 0.089 0.000 1.043 115 A HN 0.875 nan 8.150 nan 0.000 0.501 116 E N 2.902 123.088 120.200 -0.023 0.000 2.101 116 E HA 0.417 4.768 4.350 0.001 0.000 0.260 116 E C 0.395 177.021 176.600 0.044 0.000 0.897 116 E CA -0.456 55.880 56.400 -0.108 0.000 0.744 116 E CB 0.920 30.564 29.700 -0.095 0.000 1.140 116 E HN 0.826 nan 8.360 nan 0.000 0.419 117 G N 3.209 112.020 108.800 0.017 0.000 2.398 117 G HA2 0.118 4.078 3.960 0.001 0.000 0.246 117 G HA3 0.118 4.078 3.960 0.001 0.000 0.246 117 G C -1.122 173.743 174.900 -0.058 0.000 1.289 117 G CA 0.127 45.287 45.100 0.100 0.000 0.869 117 G HN 0.463 nan 8.290 nan 0.000 0.543 118 Y N 0.090 120.297 120.300 -0.155 0.000 2.425 118 Y HA 0.469 5.019 4.550 0.001 0.000 0.344 118 Y C -0.179 175.504 175.900 -0.361 0.000 0.969 118 Y CA -0.716 57.192 58.100 -0.320 0.000 1.052 118 Y CB 2.492 40.778 38.460 -0.290 0.000 1.215 118 Y HN 0.677 nan 8.280 nan 0.000 0.451 119 C N 7.256 126.333 119.300 -0.371 0.000 2.344 119 C HA 0.628 5.089 4.460 0.001 0.000 0.326 119 C C -0.666 174.171 174.990 -0.255 0.000 1.201 119 C CA -0.815 58.023 59.018 -0.301 0.000 1.410 119 C CB -1.357 26.267 27.740 -0.193 0.000 2.070 119 C HN 0.728 nan 8.230 nan 0.000 0.445 120 I N 6.083 126.513 120.570 -0.233 0.000 2.312 120 I HA 0.358 4.528 4.170 0.001 0.000 0.291 120 I C 1.032 176.979 176.117 -0.284 0.000 1.031 120 I CA 0.183 61.337 61.300 -0.243 0.000 1.293 120 I CB 1.346 39.209 38.000 -0.228 0.000 1.403 120 I HN 0.837 nan 8.210 nan 0.000 0.484 121 A N 4.745 127.309 122.820 -0.426 0.000 2.431 121 A HA 0.162 4.483 4.320 0.001 0.000 0.239 121 A C 0.530 177.920 177.584 -0.324 0.000 1.230 121 A CA -0.067 51.709 52.037 -0.435 0.000 0.928 121 A CB -0.122 18.466 19.000 -0.688 0.000 1.006 121 A HN 0.658 nan 8.150 nan 0.000 0.520 122 N N 1.030 119.585 118.700 -0.242 0.000 2.501 122 N HA 0.291 5.032 4.740 0.001 0.000 0.245 122 N C -2.024 173.458 175.510 -0.047 0.000 0.974 122 N CA -2.261 50.772 53.050 -0.028 0.000 0.941 122 N CB 1.809 40.336 38.487 0.067 0.000 1.122 122 N HN -0.037 nan 8.380 nan 0.000 0.507 123 P HA -0.028 nan 4.420 nan 0.000 0.226 123 P C -0.072 177.214 177.300 -0.024 0.000 1.153 123 P CA 0.800 63.883 63.100 -0.029 0.000 0.777 123 P CB 0.360 32.056 31.700 -0.007 0.000 0.794 124 D N 0.241 120.639 120.400 -0.005 0.000 2.894 124 D HA 0.100 4.740 4.640 0.001 0.000 0.248 124 D C -0.168 176.124 176.300 -0.013 0.000 1.291 124 D CA -0.529 53.469 54.000 -0.004 0.000 0.840 124 D CB -0.790 40.018 40.800 0.013 0.000 1.044 124 D HN 0.145 nan 8.370 nan 0.000 0.484 125 C N -1.536 117.742 119.300 -0.037 0.000 2.848 125 C HA 0.595 5.055 4.460 0.001 0.000 0.317 125 C C 1.658 176.602 174.990 -0.076 0.000 1.260 125 C CA -1.001 57.987 59.018 -0.049 0.000 1.656 125 C CB 1.688 29.398 27.740 -0.051 0.000 2.174 125 C HN 0.206 nan 8.230 nan 0.000 0.479 126 K N 1.243 121.595 120.400 -0.080 0.000 2.057 126 K HA 0.006 4.326 4.320 0.001 0.000 0.206 126 K C 2.094 178.604 176.600 -0.150 0.000 1.050 126 K CA 2.046 58.276 56.287 -0.095 0.000 0.935 126 K CB -0.551 31.901 32.500 -0.080 0.000 0.715 126 K HN 0.863 nan 8.250 nan 0.000 0.439 127 A N 1.106 123.817 122.820 -0.182 0.000 1.917 127 A HA -0.186 4.134 4.320 0.001 0.000 0.219 127 A C 2.404 179.797 177.584 -0.318 0.000 1.182 127 A CA 2.172 54.036 52.037 -0.288 0.000 0.633 127 A CB -1.146 17.677 19.000 -0.296 0.000 0.819 127 A HN 0.525 nan 8.150 nan 0.000 0.448 128 A N -0.394 122.289 122.820 -0.229 0.000 1.908 128 A HA 0.133 4.453 4.320 0.001 0.000 0.218 128 A C 2.508 179.979 177.584 -0.188 0.000 1.181 128 A CA 2.289 54.202 52.037 -0.207 0.000 0.627 128 A CB -0.979 17.935 19.000 -0.143 0.000 0.818 128 A HN 1.095 nan 8.150 nan 0.000 0.445 129 A N -0.362 122.368 122.820 -0.150 0.000 1.872 129 A HA 0.060 4.380 4.320 0.001 0.000 0.214 129 A C 2.140 179.643 177.584 -0.135 0.000 1.187 129 A CA 1.297 53.265 52.037 -0.114 0.000 0.614 129 A CB -0.594 18.361 19.000 -0.075 0.000 0.826 129 A HN 0.452 nan 8.150 nan 0.000 0.442 130 L N 0.067 121.181 121.223 -0.182 0.000 2.079 130 L HA -0.149 4.191 4.340 0.001 0.000 0.210 130 L C 2.574 179.256 176.870 -0.313 0.000 1.081 130 L CA 1.793 56.523 54.840 -0.182 0.000 0.752 130 L CB -0.693 41.234 42.059 -0.219 0.000 0.896 130 L HN 0.646 nan 8.230 nan 0.000 0.433 131 T N -4.357 109.844 114.554 -0.589 0.000 3.086 131 T HA 0.096 4.447 4.350 0.001 0.000 0.250 131 T C 0.537 175.034 174.700 -0.339 0.000 1.074 131 T CA -0.274 61.280 62.100 -0.909 0.000 0.988 131 T CB -0.132 68.055 68.868 -1.136 0.000 0.988 131 T HN 0.387 nan 8.240 nan 0.000 0.530 132 E N 0.599 120.689 120.200 -0.183 0.000 2.269 132 E HA -0.180 4.171 4.350 0.001 0.000 0.223 132 E C 0.211 176.757 176.600 -0.090 0.000 1.244 132 E CA 0.045 56.397 56.400 -0.080 0.000 0.713 132 E CB -2.100 27.602 29.700 0.003 0.000 1.178 132 E HN 0.836 nan 8.360 nan 0.000 0.370 133 A N 1.282 124.012 122.820 -0.149 0.000 2.340 133 A HA 0.235 4.555 4.320 0.001 0.000 0.268 133 A C 0.221 177.752 177.584 -0.088 0.000 1.100 133 A CA -0.253 51.700 52.037 -0.141 0.000 0.803 133 A CB 0.687 19.563 19.000 -0.206 0.000 1.043 133 A HN 0.211 nan 8.150 nan 0.000 0.488 134 D N 2.073 122.437 120.400 -0.060 0.000 2.470 134 D HA 0.429 5.069 4.640 0.001 0.000 0.226 134 D C 0.737 177.015 176.300 -0.035 0.000 1.196 134 D CA 0.578 54.568 54.000 -0.017 0.000 0.979 134 D CB 0.304 41.130 40.800 0.042 0.000 1.059 134 D HN 0.441 nan 8.370 nan 0.000 0.515 135 A N 3.182 125.972 122.820 -0.051 0.000 2.303 135 A HA 0.076 4.397 4.320 0.001 0.000 0.217 135 A C 1.007 178.575 177.584 -0.028 0.000 1.205 135 A CA -0.306 51.687 52.037 -0.074 0.000 0.875 135 A CB 0.203 19.139 19.000 -0.106 0.000 0.910 135 A HN 0.364 nan 8.150 nan 0.000 0.501 136 D N 1.128 121.530 120.400 0.004 0.000 2.558 136 D HA 0.368 5.009 4.640 0.001 0.000 0.221 136 D C -0.540 175.792 176.300 0.053 0.000 1.143 136 D CA 0.245 54.263 54.000 0.030 0.000 1.010 136 D CB -0.422 40.394 40.800 0.028 0.000 1.068 136 D HN 0.277 nan 8.370 nan 0.000 0.511 137 L N 2.365 123.628 121.223 0.066 0.000 2.317 137 L HA 0.392 4.733 4.340 0.001 0.000 0.281 137 L C 0.784 177.717 176.870 0.105 0.000 1.024 137 L CA -1.139 53.760 54.840 0.099 0.000 0.810 137 L CB 1.254 43.386 42.059 0.122 0.000 1.240 137 L HN 0.103 nan 8.230 nan 0.000 0.427 138 N N 1.657 120.415 118.700 0.097 0.000 2.381 138 N HA 0.064 4.804 4.740 0.001 0.000 0.241 138 N C 0.954 176.528 175.510 0.106 0.000 1.279 138 N CA -0.190 52.912 53.050 0.088 0.000 0.896 138 N CB 0.621 39.148 38.487 0.065 0.000 1.118 138 N HN 0.636 nan 8.380 nan 0.000 0.438 139 M N 0.706 120.362 119.600 0.094 0.000 2.106 139 M HA -0.186 4.295 4.480 0.001 0.000 0.259 139 M C 0.706 177.055 176.300 0.082 0.000 1.068 139 M CA 1.723 57.081 55.300 0.096 0.000 1.100 139 M CB -0.550 32.091 32.600 0.069 0.000 1.351 139 M HN 0.458 nan 8.290 nan 0.000 0.404 140 D N 0.175 120.608 120.400 0.056 0.000 2.117 140 D HA -0.147 4.493 4.640 0.001 0.000 0.198 140 D C 1.631 177.948 176.300 0.029 0.000 0.982 140 D CA 1.081 55.100 54.000 0.031 0.000 0.828 140 D CB -0.348 40.460 40.800 0.014 0.000 0.967 140 D HN 0.378 nan 8.370 nan 0.000 0.464 141 D N 0.538 120.970 120.400 0.054 0.000 2.144 141 D HA -0.083 4.558 4.640 0.001 0.000 0.199 141 D C 2.356 178.757 176.300 0.169 0.000 0.984 141 D CA 0.424 54.459 54.000 0.060 0.000 0.834 141 D CB 0.059 40.929 40.800 0.117 0.000 0.955 141 D HN 0.276 nan 8.370 nan 0.000 0.465 142 I N 0.742 121.446 120.570 0.223 0.000 2.142 142 I HA -0.234 3.936 4.170 0.001 0.000 0.240 142 I C 2.567 178.816 176.117 0.219 0.000 1.078 142 I CA 0.675 62.157 61.300 0.303 0.000 1.343 142 I CB -0.339 37.813 38.000 0.253 0.000 1.046 142 I HN -0.128 nan 8.210 nan 0.000 0.405 143 V N 1.245 121.223 119.914 0.107 0.000 2.332 143 V HA -0.322 3.798 4.120 0.001 0.000 0.248 143 V C 2.757 178.827 176.094 -0.040 0.000 1.055 143 V CA 2.049 64.362 62.300 0.021 0.000 1.038 143 V CB -1.068 30.761 31.823 0.010 0.000 0.651 143 V HN 0.512 nan 8.190 nan 0.000 0.450 144 A N -1.083 121.707 122.820 -0.049 0.000 1.908 144 A HA -0.241 4.079 4.320 0.001 0.000 0.218 144 A C 2.071 179.556 177.584 -0.165 0.000 1.181 144 A CA 1.968 53.924 52.037 -0.135 0.000 0.627 144 A CB -0.774 18.107 19.000 -0.198 0.000 0.818 144 A HN 0.553 nan 8.150 nan 0.000 0.445 145 Y N -0.052 120.248 120.300 -0.000 0.000 2.181 145 Y HA -0.128 4.422 4.550 0.001 0.000 0.288 145 Y C 2.948 178.744 175.900 -0.173 0.000 1.146 145 Y CA 0.863 58.989 58.100 0.043 0.000 1.164 145 Y CB -0.737 37.855 38.460 0.220 0.000 0.982 145 Y HN 0.331 nan 8.280 nan 0.000 0.515 146 A N 0.263 122.866 122.820 -0.361 0.000 1.908 146 A HA -0.227 4.093 4.320 0.001 0.000 0.218 146 A C 2.309 179.605 177.584 -0.479 0.000 1.181 146 A CA 1.806 53.229 52.037 -1.023 0.000 0.627 146 A CB -0.550 17.986 19.000 -0.773 0.000 0.818 146 A HN 0.417 nan 8.150 nan 0.000 0.445 147 R N -0.743 119.609 120.500 -0.245 0.000 2.092 147 R HA -0.059 4.282 4.340 0.001 0.000 0.231 147 R C 2.029 178.265 176.300 -0.108 0.000 1.119 147 R CA 1.320 57.330 56.100 -0.150 0.000 0.970 147 R CB -0.566 29.670 30.300 -0.107 0.000 0.864 147 R HN 0.420 nan 8.270 nan 0.000 0.440 148 V N 0.424 120.290 119.914 -0.082 0.000 2.295 148 V HA -0.271 3.849 4.120 0.001 0.000 0.246 148 V C 2.448 178.543 176.094 0.002 0.000 1.049 148 V CA 2.109 64.399 62.300 -0.017 0.000 1.024 148 V CB -0.527 31.323 31.823 0.045 0.000 0.648 148 V HN 0.352 nan 8.190 nan 0.000 0.447 149 S N -0.488 115.208 115.700 -0.006 0.000 2.359 149 S HA -0.289 4.182 4.470 0.001 0.000 0.224 149 S C 2.064 176.656 174.600 -0.014 0.000 1.035 149 S CA 2.203 60.425 58.200 0.036 0.000 1.018 149 S CB -0.248 63.019 63.200 0.111 0.000 0.876 149 S HN 0.683 nan 8.310 nan 0.000 0.448 150 E N 0.637 120.790 120.200 -0.078 0.000 2.072 150 E HA -0.091 4.259 4.350 0.001 0.000 0.191 150 E C 1.942 178.523 176.600 -0.033 0.000 0.985 150 E CA 1.136 57.503 56.400 -0.055 0.000 0.801 150 E CB -0.596 29.057 29.700 -0.078 0.000 0.750 150 E HN 0.457 nan 8.360 nan 0.000 0.452 151 L N 0.408 121.610 121.223 -0.035 0.000 1.990 151 L HA -0.156 4.185 4.340 0.001 0.000 0.213 151 L C 2.000 178.863 176.870 -0.011 0.000 1.072 151 L CA 1.850 56.676 54.840 -0.023 0.000 0.755 151 L CB -0.546 41.499 42.059 -0.024 0.000 0.889 151 L HN 0.284 nan 8.230 nan 0.000 0.432 152 L N -0.535 120.686 121.223 -0.003 0.000 2.549 152 L HA -0.087 4.253 4.340 0.001 0.000 0.229 152 L C 0.836 177.708 176.870 0.004 0.000 1.158 152 L CA 0.268 55.110 54.840 0.004 0.000 0.842 152 L CB -0.457 41.611 42.059 0.016 0.000 0.952 152 L HN 0.460 nan 8.230 nan 0.000 0.452 153 Q N -0.074 119.726 119.800 0.000 0.000 2.481 153 Q HA -0.196 4.144 4.340 0.001 0.000 0.272 153 Q C -0.073 175.928 176.000 0.002 0.000 1.157 153 Q CA 0.766 56.569 55.803 -0.001 0.000 0.935 153 Q CB -2.189 26.547 28.738 -0.003 0.000 1.338 153 Q HN 0.500 nan 8.270 nan 0.000 0.494 154 L N 0.737 121.968 121.223 0.014 0.000 2.540 154 L HA -0.044 4.297 4.340 0.001 0.000 0.276 154 L C -0.797 176.065 176.870 -0.013 0.000 1.212 154 L CA -0.967 53.879 54.840 0.010 0.000 0.893 154 L CB -0.090 41.996 42.059 0.046 0.000 1.138 154 L HN -0.084 nan 8.230 nan 0.000 0.491 155 P HA -0.031 nan 4.420 nan 0.000 0.220 155 P C -0.056 177.177 177.300 -0.113 0.000 1.148 155 P CA 1.286 64.333 63.100 -0.088 0.000 0.803 155 P CB 0.311 31.927 31.700 -0.140 0.000 0.782 156 I N -1.969 118.508 120.570 -0.154 0.000 2.533 156 I HA 0.318 4.488 4.170 0.001 0.000 0.290 156 I C -0.964 175.134 176.117 -0.031 0.000 1.056 156 I CA -1.102 60.075 61.300 -0.205 0.000 1.057 156 I CB 2.292 39.922 38.000 -0.616 0.000 1.240 156 I HN -0.273 nan 8.210 nan 0.000 0.423 157 F N 7.294 127.194 119.950 -0.085 0.000 2.449 157 F HA 0.462 4.989 4.527 0.001 0.000 0.342 157 F C -1.385 174.407 175.800 -0.013 0.000 1.127 157 F CA -0.683 57.297 58.000 -0.034 0.000 0.975 157 F CB 0.983 39.998 39.000 0.025 0.000 1.146 157 F HN 0.319 nan 8.300 nan 0.000 0.444 158 Y N 7.951 127.756 120.300 -0.825 0.000 2.402 158 Y HA 0.512 5.063 4.550 0.001 0.000 0.332 158 Y C -1.602 173.757 175.900 -0.901 0.000 0.960 158 Y CA -1.604 56.036 58.100 -0.767 0.000 1.228 158 Y CB 1.092 38.879 38.460 -1.122 0.000 1.120 158 Y HN 0.602 nan 8.280 nan 0.000 0.491 159 L N 6.442 127.511 121.223 -0.258 0.000 2.261 159 L HA 0.422 4.762 4.340 0.001 0.000 0.289 159 L C -0.829 176.004 176.870 -0.063 0.000 1.059 159 L CA -0.205 54.537 54.840 -0.163 0.000 0.816 159 L CB 0.674 42.829 42.059 0.159 0.000 1.191 159 L HN 0.686 nan 8.230 nan 0.000 0.431 160 E N 3.738 123.845 120.200 -0.154 0.000 2.129 160 E HA 0.263 4.613 4.350 0.001 0.000 0.268 160 E C -1.054 175.380 176.600 -0.275 0.000 0.900 160 E CA -0.021 56.331 56.400 -0.080 0.000 0.755 160 E CB 0.736 30.429 29.700 -0.012 0.000 1.117 160 E HN 0.575 nan 8.360 nan 0.000 0.410 161 Y N 3.166 123.385 120.300 -0.135 0.000 2.481 161 Y HA 0.244 4.794 4.550 0.001 0.000 0.247 161 Y C 1.629 177.492 175.900 -0.061 0.000 1.151 161 Y CA 0.461 58.519 58.100 -0.070 0.000 1.238 161 Y CB 0.533 38.975 38.460 -0.029 0.000 1.179 161 Y HN 0.732 nan 8.280 nan 0.000 0.524 162 S N 0.220 115.948 115.700 0.046 0.000 4.157 162 S HA -0.344 4.127 4.470 0.001 0.000 0.542 162 S C 1.769 176.393 174.600 0.041 0.000 1.864 162 S CA 1.869 60.087 58.200 0.029 0.000 4.245 162 S CB -1.552 61.648 63.200 -0.000 0.000 0.266 162 S HN 0.688 nan 8.310 nan 0.000 0.457 163 G N 1.129 109.956 108.800 0.046 0.000 3.042 163 G HA2 0.450 4.410 3.960 0.001 0.000 0.212 163 G HA3 0.450 4.410 3.960 0.001 0.000 0.212 163 G C -0.040 174.892 174.900 0.053 0.000 1.166 163 G CA 0.870 45.998 45.100 0.046 0.000 0.767 163 G HN 0.673 nan 8.290 nan 0.000 0.546 164 V N 0.748 120.705 119.914 0.073 0.000 2.769 164 V HA 0.388 4.509 4.120 0.001 0.000 0.312 164 V C -0.251 175.871 176.094 0.047 0.000 1.061 164 V CA -0.893 61.450 62.300 0.072 0.000 0.931 164 V CB 2.356 34.244 31.823 0.109 0.000 1.010 164 V HN 0.083 nan 8.190 nan 0.000 0.433 165 L N 4.480 125.711 121.223 0.014 0.000 2.433 165 L HA 0.349 4.689 4.340 0.001 0.000 0.284 165 L C 1.160 177.955 176.870 -0.124 0.000 1.120 165 L CA 0.079 54.906 54.840 -0.021 0.000 0.879 165 L CB 0.214 42.309 42.059 0.059 0.000 1.232 165 L HN 0.821 nan 8.230 nan 0.000 0.454 166 G N 1.830 110.387 108.800 -0.405 0.000 2.614 166 G HA2 -0.035 3.925 3.960 0.001 0.000 0.239 166 G HA3 -0.035 3.925 3.960 0.001 0.000 0.239 166 G C -0.139 174.547 174.900 -0.356 0.000 1.240 166 G CA -0.505 43.905 45.100 -1.150 0.000 0.842 166 G HN 0.663 nan 8.290 nan 0.000 0.584 167 D N 0.544 120.787 120.400 -0.262 0.000 2.502 167 D HA -0.092 4.548 4.640 0.001 0.000 0.249 167 D C 1.382 177.655 176.300 -0.044 0.000 1.188 167 D CA -0.299 53.666 54.000 -0.059 0.000 0.890 167 D CB 0.591 41.406 40.800 0.024 0.000 1.140 167 D HN 0.138 nan 8.370 nan 0.000 0.505 168 I N 3.769 124.269 120.570 -0.116 0.000 2.454 168 I HA -0.183 3.987 4.170 0.001 0.000 0.254 168 I C 1.783 177.761 176.117 -0.232 0.000 1.156 168 I CA 1.180 62.329 61.300 -0.252 0.000 1.433 168 I CB 0.074 37.829 38.000 -0.408 0.000 1.082 168 I HN 0.392 nan 8.210 nan 0.000 0.432 169 E N 0.729 120.842 120.200 -0.145 0.000 2.106 169 E HA -0.145 4.206 4.350 0.001 0.000 0.192 169 E C 2.300 178.866 176.600 -0.058 0.000 0.984 169 E CA 1.251 57.577 56.400 -0.123 0.000 0.806 169 E CB -0.550 29.111 29.700 -0.066 0.000 0.750 169 E HN 0.597 nan 8.360 nan 0.000 0.458 170 A N 0.941 123.776 122.820 0.026 0.000 1.902 170 A HA -0.142 4.178 4.320 0.001 0.000 0.217 170 A C 2.606 180.270 177.584 0.134 0.000 1.181 170 A CA 1.540 53.650 52.037 0.121 0.000 0.623 170 A CB -0.674 18.474 19.000 0.247 0.000 0.818 170 A HN 0.140 nan 8.150 nan 0.000 0.443 171 V N 0.369 120.349 119.914 0.109 0.000 2.295 171 V HA -0.251 3.870 4.120 0.001 0.000 0.246 171 V C 3.158 179.260 176.094 0.014 0.000 1.049 171 V CA 2.783 65.156 62.300 0.123 0.000 1.024 171 V CB -1.435 30.433 31.823 0.075 0.000 0.648 171 V HN 0.745 nan 8.190 nan 0.000 0.447 172 K N 0.371 120.646 120.400 -0.209 0.000 2.032 172 K HA -0.232 4.088 4.320 0.001 0.000 0.209 172 K C 2.101 178.664 176.600 -0.063 0.000 1.048 172 K CA 1.881 58.008 56.287 -0.267 0.000 0.927 172 K CB -0.694 31.490 32.500 -0.527 0.000 0.712 172 K HN 0.491 nan 8.250 nan 0.000 0.441 173 K N -0.066 120.312 120.400 -0.037 0.000 2.217 173 K HA -0.034 4.287 4.320 0.001 0.000 0.202 173 K C 2.419 179.033 176.600 0.024 0.000 1.051 173 K CA 1.420 57.706 56.287 -0.002 0.000 0.952 173 K CB -0.198 32.304 32.500 0.003 0.000 0.736 173 K HN 0.469 nan 8.250 nan 0.000 0.453 174 T N 1.628 116.221 114.554 0.065 0.000 2.674 174 T HA -0.155 4.195 4.350 0.001 0.000 0.265 174 T C 1.889 176.625 174.700 0.059 0.000 1.039 174 T CA 1.713 63.862 62.100 0.082 0.000 1.150 174 T CB -0.093 68.909 68.868 0.224 0.000 0.864 174 T HN 0.098 nan 8.240 nan 0.000 0.427 175 K N 1.854 122.309 120.400 0.093 0.000 2.103 175 K HA 0.053 4.373 4.320 0.001 0.000 0.207 175 K C 2.116 178.745 176.600 0.048 0.000 1.048 175 K CA 1.516 57.856 56.287 0.089 0.000 0.930 175 K CB -0.781 31.791 32.500 0.120 0.000 0.716 175 K HN 0.260 nan 8.250 nan 0.000 0.444 176 A N 0.082 122.921 122.820 0.033 0.000 2.070 176 A HA -0.080 4.240 4.320 0.001 0.000 0.220 176 A C 1.984 179.567 177.584 -0.002 0.000 1.159 176 A CA 1.732 53.779 52.037 0.016 0.000 0.656 176 A CB -0.625 18.380 19.000 0.009 0.000 0.800 176 A HN 0.309 nan 8.150 nan 0.000 0.453 177 V N -3.613 116.290 119.914 -0.018 0.000 3.660 177 V HA 0.419 4.540 4.120 0.001 0.000 0.276 177 V C 0.461 176.524 176.094 -0.053 0.000 1.317 177 V CA -0.133 62.142 62.300 -0.042 0.000 1.097 177 V CB -0.607 31.176 31.823 -0.066 0.000 0.863 177 V HN 0.259 nan 8.190 nan 0.000 0.438 178 L N 0.637 121.838 121.223 -0.036 0.000 2.334 178 L HA 0.609 4.950 4.340 0.001 0.000 0.275 178 L C 0.958 177.827 176.870 -0.002 0.000 1.036 178 L CA 0.046 54.869 54.840 -0.029 0.000 0.807 178 L CB 1.887 43.943 42.059 -0.006 0.000 1.231 178 L HN 0.176 nan 8.230 nan 0.000 0.438 179 E N -0.309 119.890 120.200 -0.002 0.000 3.844 179 E HA -0.051 4.299 4.350 0.001 0.000 0.201 179 E C 1.516 178.122 176.600 0.009 0.000 1.278 179 E CA 0.847 57.250 56.400 0.005 0.000 1.565 179 E CB 0.407 30.106 29.700 -0.001 0.000 1.543 179 E HN 0.839 nan 8.360 nan 0.000 0.584 180 T N -0.299 114.256 114.554 0.002 0.000 2.867 180 T HA 0.040 4.391 4.350 0.001 0.000 0.268 180 T C 1.202 175.906 174.700 0.007 0.000 1.057 180 T CA 0.423 62.524 62.100 0.002 0.000 1.136 180 T CB -0.139 68.727 68.868 -0.003 0.000 0.874 180 T HN -0.122 nan 8.240 nan 0.000 0.466 181 S N 2.058 117.768 115.700 0.016 0.000 2.481 181 S HA 0.320 4.790 4.470 0.001 0.000 0.276 181 S C 0.201 174.846 174.600 0.076 0.000 1.247 181 S CA -0.437 57.789 58.200 0.043 0.000 1.053 181 S CB 0.604 63.840 63.200 0.061 0.000 0.925 181 S HN 0.417 nan 8.310 nan 0.000 0.491 182 T N 4.266 118.871 114.554 0.084 0.000 2.832 182 T HA 0.201 4.551 4.350 0.001 0.000 0.296 182 T C -0.076 174.778 174.700 0.257 0.000 0.968 182 T CA -0.349 61.839 62.100 0.147 0.000 1.107 182 T CB 0.293 69.257 68.868 0.160 0.000 0.916 182 T HN 0.356 nan 8.240 nan 0.000 0.517 183 L N 5.546 126.916 121.223 0.245 0.000 2.283 183 L HA 0.471 4.811 4.340 0.001 0.000 0.287 183 L C -1.210 175.835 176.870 0.291 0.000 1.073 183 L CA -0.269 54.746 54.840 0.290 0.000 0.822 183 L CB -0.608 41.597 42.059 0.244 0.000 1.186 183 L HN 0.408 nan 8.230 nan 0.000 0.436 184 F N 5.518 125.417 119.950 -0.085 0.000 2.408 184 F HA 0.338 4.865 4.527 0.001 0.000 0.344 184 F C -0.351 175.254 175.800 -0.324 0.000 1.112 184 F CA -0.274 57.552 58.000 -0.289 0.000 1.096 184 F CB 0.978 39.605 39.000 -0.621 0.000 1.129 184 F HN 0.445 nan 8.300 nan 0.000 0.486 185 Y N 2.169 122.348 120.300 -0.202 0.000 2.364 185 Y HA 0.726 5.276 4.550 0.001 0.000 0.340 185 Y C -0.345 175.433 175.900 -0.204 0.000 0.975 185 Y CA -0.929 57.096 58.100 -0.124 0.000 1.089 185 Y CB 1.641 40.118 38.460 0.027 0.000 1.192 185 Y HN 0.631 nan 8.280 nan 0.000 0.454 186 G N 2.175 110.379 108.800 -0.994 0.000 2.617 186 G HA2 0.581 4.541 3.960 0.001 0.000 0.306 186 G HA3 0.581 4.541 3.960 0.001 0.000 0.306 186 G C -0.897 173.500 174.900 -0.837 0.000 1.360 186 G CA -0.717 44.003 45.100 -0.634 0.000 0.983 186 G HN 1.312 nan 8.290 nan 0.000 0.496 187 G N -0.561 107.968 108.800 -0.452 0.000 1.873 187 G HA2 0.498 4.458 3.960 0.001 0.000 0.199 187 G HA3 0.498 4.458 3.960 0.001 0.000 0.199 187 G C 0.700 175.582 174.900 -0.029 0.000 1.821 187 G CA 0.666 45.671 45.100 -0.159 0.000 0.955 187 G HN 2.167 nan 8.290 nan 0.000 0.616 188 G N 0.686 109.486 108.800 -0.001 0.000 2.200 188 G HA2 -0.294 3.666 3.960 0.001 0.000 0.267 188 G HA3 -0.294 3.666 3.960 0.001 0.000 0.267 188 G C 0.673 175.577 174.900 0.007 0.000 0.993 188 G CA 0.733 45.841 45.100 0.013 0.000 0.701 188 G HN 1.318 nan 8.290 nan 0.000 0.524 189 I N 0.487 121.055 120.570 -0.003 0.000 2.505 189 I HA 0.201 4.372 4.170 0.001 0.000 0.287 189 I C 1.470 177.611 176.117 0.040 0.000 1.104 189 I CA 0.852 62.158 61.300 0.010 0.000 1.387 189 I CB 0.792 38.793 38.000 0.002 0.000 1.404 189 I HN 0.399 nan 8.210 nan 0.000 0.528 190 K N 3.575 124.003 120.400 0.047 0.000 2.491 190 K HA 0.241 4.561 4.320 0.001 0.000 0.211 190 K C -0.539 176.088 176.600 0.044 0.000 1.210 190 K CA -0.252 56.066 56.287 0.051 0.000 1.003 190 K CB 0.582 33.111 32.500 0.049 0.000 1.009 190 K HN 0.617 nan 8.250 nan 0.000 0.577 191 D N -0.662 119.764 120.400 0.043 0.000 2.759 191 D HA 0.296 4.936 4.640 0.001 0.000 0.321 191 D C 0.607 176.925 176.300 0.030 0.000 1.267 191 D CA -0.329 53.689 54.000 0.030 0.000 0.933 191 D CB 0.728 41.542 40.800 0.024 0.000 1.431 191 D HN -0.109 nan 8.370 nan 0.000 0.504 192 A N -0.313 122.516 122.820 0.015 0.000 1.933 192 A HA -0.161 4.159 4.320 0.001 0.000 0.218 192 A C 1.901 179.494 177.584 0.015 0.000 1.175 192 A CA 2.133 54.174 52.037 0.007 0.000 0.628 192 A CB -0.973 18.023 19.000 -0.007 0.000 0.814 192 A HN 0.698 nan 8.150 nan 0.000 0.444 193 E N -0.315 119.896 120.200 0.018 0.000 2.031 193 E HA -0.192 4.158 4.350 0.001 0.000 0.193 193 E C 2.203 178.828 176.600 0.042 0.000 0.994 193 E CA 2.117 58.528 56.400 0.019 0.000 0.800 193 E CB -0.183 29.528 29.700 0.018 0.000 0.752 193 E HN 0.751 nan 8.360 nan 0.000 0.447 194 T N -1.025 113.572 114.554 0.071 0.000 2.777 194 T HA -0.038 4.312 4.350 0.001 0.000 0.266 194 T C 2.027 176.839 174.700 0.186 0.000 1.040 194 T CA 1.159 63.345 62.100 0.143 0.000 1.141 194 T CB -0.498 68.447 68.868 0.128 0.000 0.868 194 T HN 0.237 nan 8.240 nan 0.000 0.444 195 A N 2.506 125.388 122.820 0.104 0.000 1.873 195 A HA -0.176 4.144 4.320 0.001 0.000 0.218 195 A C 2.458 180.083 177.584 0.069 0.000 1.193 195 A CA 2.013 54.102 52.037 0.085 0.000 0.629 195 A CB -0.722 18.310 19.000 0.054 0.000 0.826 195 A HN 0.590 nan 8.150 nan 0.000 0.447 196 K N -1.159 119.259 120.400 0.030 0.000 2.057 196 K HA -0.163 4.157 4.320 0.001 0.000 0.207 196 K C 2.796 179.368 176.600 -0.048 0.000 1.049 196 K CA 1.640 57.918 56.287 -0.015 0.000 0.931 196 K CB -0.427 32.057 32.500 -0.026 0.000 0.714 196 K HN 0.650 nan 8.250 nan 0.000 0.440 197 Q N 0.733 120.504 119.800 -0.048 0.000 2.061 197 Q HA -0.201 4.140 4.340 0.001 0.000 0.204 197 Q C 1.934 177.764 176.000 -0.284 0.000 0.984 197 Q CA 1.994 57.694 55.803 -0.172 0.000 0.846 197 Q CB -1.178 27.436 28.738 -0.207 0.000 0.902 197 Q HN 0.483 nan 8.270 nan 0.000 0.421 198 Y N 0.060 120.283 120.300 -0.129 0.000 2.337 198 Y HA 0.240 4.790 4.550 0.001 0.000 0.293 198 Y C 2.897 178.720 175.900 -0.129 0.000 1.123 198 Y CA 0.751 58.730 58.100 -0.200 0.000 1.201 198 Y CB -0.195 38.034 38.460 -0.384 0.000 1.011 198 Y HN 0.424 nan 8.280 nan 0.000 0.545 199 A N 0.052 122.876 122.820 0.007 0.000 2.070 199 A HA -0.162 4.158 4.320 0.001 0.000 0.220 199 A C 2.035 179.558 177.584 -0.102 0.000 1.159 199 A CA 1.422 53.439 52.037 -0.032 0.000 0.656 199 A CB -0.358 18.624 19.000 -0.031 0.000 0.800 199 A HN 0.268 nan 8.150 nan 0.000 0.453 200 E N -0.283 119.797 120.200 -0.201 0.000 2.118 200 E HA -0.193 4.157 4.350 0.001 0.000 0.195 200 E C 1.482 177.779 176.600 -0.505 0.000 0.992 200 E CA 1.801 57.961 56.400 -0.402 0.000 0.804 200 E CB -0.267 29.070 29.700 -0.606 0.000 0.741 200 E HN 0.909 nan 8.360 nan 0.000 0.458 201 H N -1.268 117.761 119.070 -0.069 0.000 2.594 201 H HA 0.415 4.971 4.556 0.001 0.000 0.274 201 H C 0.412 175.745 175.328 0.008 0.000 0.982 201 H CA 0.375 56.400 56.048 -0.039 0.000 1.228 201 H CB 0.333 30.056 29.762 -0.065 0.000 1.447 201 H HN 0.027 nan 8.280 nan 0.000 0.485 202 A N 1.075 123.970 122.820 0.125 0.000 2.388 202 A HA 0.039 4.360 4.320 0.001 0.000 0.257 202 A C 0.556 178.169 177.584 0.049 0.000 1.095 202 A CA -0.274 51.835 52.037 0.120 0.000 0.791 202 A CB 0.336 19.426 19.000 0.151 0.000 1.029 202 A HN 0.313 nan 8.150 nan 0.000 0.489 203 D N 0.385 120.814 120.400 0.048 0.000 2.117 203 D HA -0.010 4.631 4.640 0.001 0.000 0.198 203 D C 0.155 176.409 176.300 -0.076 0.000 0.982 203 D CA 1.639 55.642 54.000 0.006 0.000 0.828 203 D CB 0.065 40.891 40.800 0.044 0.000 0.967 203 D HN 0.231 nan 8.370 nan 0.000 0.464 204 V N 1.930 121.729 119.914 -0.193 0.000 2.577 204 V HA 0.282 4.402 4.120 0.001 0.000 0.303 204 V C -0.018 175.866 176.094 -0.350 0.000 1.042 204 V CA -0.999 61.058 62.300 -0.405 0.000 0.872 204 V CB 2.139 33.338 31.823 -1.040 0.000 0.998 204 V HN 0.001 nan 8.190 nan 0.000 0.423 205 I N 3.148 123.562 120.570 -0.260 0.000 2.396 205 I HA 0.766 4.937 4.170 0.001 0.000 0.292 205 I C -0.484 175.399 176.117 -0.390 0.000 0.999 205 I CA -0.404 60.776 61.300 -0.199 0.000 1.310 205 I CB 1.609 39.554 38.000 -0.092 0.000 1.404 205 I HN 0.270 nan 8.210 nan 0.000 0.496 206 V N 6.522 126.259 119.914 -0.294 0.000 2.435 206 V HA 0.441 4.561 4.120 0.001 0.000 0.290 206 V C 0.095 176.061 176.094 -0.212 0.000 1.030 206 V CA -0.645 61.490 62.300 -0.275 0.000 0.881 206 V CB 1.459 33.210 31.823 -0.119 0.000 0.983 206 V HN 0.625 nan 8.190 nan 0.000 0.445 207 V N 4.199 123.962 119.914 -0.252 0.000 2.409 207 V HA 0.776 4.896 4.120 0.001 0.000 0.291 207 V C 0.674 176.863 176.094 0.157 0.000 1.020 207 V CA 0.478 62.749 62.300 -0.049 0.000 0.848 207 V CB 1.055 32.840 31.823 -0.064 0.000 0.990 207 V HN 0.990 nan 8.190 nan 0.000 0.430 208 G N 2.356 111.253 108.800 0.161 0.000 2.477 208 G HA2 0.058 4.018 3.960 0.001 0.000 0.197 208 G HA3 0.058 4.018 3.960 0.001 0.000 0.197 208 G C 0.912 175.960 174.900 0.248 0.000 1.860 208 G CA 0.135 45.364 45.100 0.214 0.000 0.714 208 G HN 0.489 nan 8.290 nan 0.000 0.782 209 N N 1.257 120.097 118.700 0.233 0.000 2.258 209 N HA -0.159 4.581 4.740 0.001 0.000 0.187 209 N C 2.404 178.068 175.510 0.257 0.000 1.012 209 N CA 1.183 54.406 53.050 0.287 0.000 0.870 209 N CB -0.067 38.516 38.487 0.160 0.000 0.977 209 N HN 0.307 nan 8.380 nan 0.000 0.434 210 A N 0.731 123.645 122.820 0.156 0.000 1.978 210 A HA -0.107 4.214 4.320 0.001 0.000 0.220 210 A C 2.447 180.063 177.584 0.053 0.000 1.170 210 A CA 1.108 53.207 52.037 0.103 0.000 0.636 210 A CB -0.649 18.403 19.000 0.086 0.000 0.810 210 A HN 0.131 nan 8.150 nan 0.000 0.448 211 V N -1.468 118.429 119.914 -0.028 0.000 2.392 211 V HA -0.305 3.816 4.120 0.001 0.000 0.249 211 V C 2.244 178.208 176.094 -0.217 0.000 1.059 211 V CA 2.095 64.258 62.300 -0.228 0.000 1.051 211 V CB -1.063 30.462 31.823 -0.496 0.000 0.658 211 V HN 0.742 nan 8.190 nan 0.000 0.455 212 Y N 0.559 120.914 120.300 0.092 0.000 2.490 212 Y HA 0.016 4.566 4.550 0.001 0.000 0.285 212 Y C 2.442 178.381 175.900 0.065 0.000 1.117 212 Y CA 0.759 58.904 58.100 0.074 0.000 1.262 212 Y CB -0.154 38.334 38.460 0.047 0.000 1.043 212 Y HN 0.411 nan 8.280 nan 0.000 0.553 213 E N -0.396 119.917 120.200 0.188 0.000 2.102 213 E HA -0.046 4.305 4.350 0.001 0.000 0.190 213 E C -0.014 176.644 176.600 0.097 0.000 0.971 213 E CA 0.892 57.368 56.400 0.127 0.000 0.821 213 E CB 0.346 30.109 29.700 0.104 0.000 0.777 213 E HN 0.063 nan 8.360 nan 0.000 0.460 214 D N -0.645 119.807 120.400 0.086 0.000 2.328 214 D HA 0.066 4.706 4.640 0.001 0.000 0.243 214 D C -0.560 175.781 176.300 0.067 0.000 1.324 214 D CA -0.512 53.534 54.000 0.076 0.000 0.966 214 D CB 0.317 41.148 40.800 0.052 0.000 1.324 214 D HN -0.023 nan 8.370 nan 0.000 0.549 215 F N 2.716 122.635 119.950 -0.052 0.000 2.069 215 F HA -0.192 4.336 4.527 0.001 0.000 0.298 215 F C 1.577 177.336 175.800 -0.068 0.000 1.113 215 F CA 1.687 59.628 58.000 -0.100 0.000 1.214 215 F CB 0.422 39.348 39.000 -0.124 0.000 0.978 215 F HN 0.235 nan 8.300 nan 0.000 0.474 216 D N 0.012 120.452 120.400 0.066 0.000 2.123 216 D HA -0.166 4.475 4.640 0.001 0.000 0.196 216 D C 2.404 178.654 176.300 -0.083 0.000 0.992 216 D CA 0.968 54.963 54.000 -0.009 0.000 0.833 216 D CB -0.368 40.471 40.800 0.063 0.000 0.954 216 D HN 0.208 nan 8.370 nan 0.000 0.455 217 R N 0.608 121.081 120.500 -0.045 0.000 2.081 217 R HA 0.012 4.352 4.340 0.001 0.000 0.235 217 R C 2.184 178.454 176.300 -0.050 0.000 1.131 217 R CA 1.065 57.146 56.100 -0.032 0.000 0.960 217 R CB -0.782 29.518 30.300 -0.000 0.000 0.856 217 R HN 0.153 nan 8.270 nan 0.000 0.436 218 A N 1.121 123.889 122.820 -0.087 0.000 1.902 218 A HA -0.114 4.207 4.320 0.001 0.000 0.217 218 A C 2.363 179.940 177.584 -0.011 0.000 1.181 218 A CA 0.981 52.997 52.037 -0.035 0.000 0.623 218 A CB -0.610 18.338 19.000 -0.086 0.000 0.818 218 A HN 0.228 nan 8.150 nan 0.000 0.443 219 L N -0.798 120.265 121.223 -0.265 0.000 2.079 219 L HA -0.222 4.119 4.340 0.001 0.000 0.210 219 L C 2.332 179.161 176.870 -0.070 0.000 1.081 219 L CA 1.781 56.489 54.840 -0.220 0.000 0.752 219 L CB -0.321 41.507 42.059 -0.384 0.000 0.896 219 L HN 0.410 nan 8.230 nan 0.000 0.433 220 K N -0.843 119.514 120.400 -0.071 0.000 2.442 220 K HA -0.112 4.209 4.320 0.001 0.000 0.198 220 K C 1.849 178.420 176.600 -0.050 0.000 1.042 220 K CA 1.448 57.702 56.287 -0.055 0.000 0.958 220 K CB -0.116 32.361 32.500 -0.039 0.000 0.766 220 K HN 0.497 nan 8.250 nan 0.000 0.474 221 T N -1.942 112.601 114.554 -0.018 0.000 2.915 221 T HA -0.080 4.270 4.350 0.001 0.000 0.269 221 T C 1.936 176.554 174.700 -0.137 0.000 1.071 221 T CA 0.831 62.930 62.100 -0.002 0.000 1.132 221 T CB -0.373 68.568 68.868 0.121 0.000 0.878 221 T HN -0.110 nan 8.240 nan 0.000 0.479 222 V N 2.419 122.101 119.914 -0.387 0.000 2.237 222 V HA -0.079 4.041 4.120 0.001 0.000 0.245 222 V C 3.283 179.219 176.094 -0.262 0.000 1.046 222 V CA 1.762 63.706 62.300 -0.594 0.000 1.007 222 V CB -1.530 29.955 31.823 -0.564 0.000 0.638 222 V HN 0.649 nan 8.190 nan 0.000 0.445 223 A N 0.011 122.729 122.820 -0.171 0.000 1.940 223 A HA -0.162 4.159 4.320 0.001 0.000 0.219 223 A C 2.398 179.934 177.584 -0.080 0.000 1.176 223 A CA 2.208 54.181 52.037 -0.106 0.000 0.631 223 A CB -0.836 18.116 19.000 -0.078 0.000 0.814 223 A HN 0.622 nan 8.150 nan 0.000 0.446 224 A N -1.055 121.722 122.820 -0.071 0.000 1.940 224 A HA 0.010 4.330 4.320 0.001 0.000 0.219 224 A C 2.139 179.698 177.584 -0.040 0.000 1.176 224 A CA 1.964 53.974 52.037 -0.044 0.000 0.631 224 A CB -0.538 18.447 19.000 -0.024 0.000 0.814 224 A HN 0.443 nan 8.150 nan 0.000 0.446 225 V N -1.005 118.881 119.914 -0.047 0.000 3.125 225 V HA 0.074 4.195 4.120 0.001 0.000 0.249 225 V C 1.102 177.169 176.094 -0.044 0.000 1.113 225 V CA 0.906 63.187 62.300 -0.032 0.000 1.106 225 V CB -0.131 31.697 31.823 0.008 0.000 0.768 225 V HN 0.400 nan 8.190 nan 0.000 0.468 226 K N 0.000 120.361 120.400 -0.065 0.000 2.780 226 K HA 0.000 4.320 4.320 0.001 0.000 0.191 226 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 226 K CB 0.000 32.450 32.500 -0.083 0.000 1.064 226 K HN 0.000 nan 8.250 nan 0.000 0.543