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 1ye8_1_A DATA FIRST_RESID 2 DATA SEQUENCE KIIITGEPGV GKTTLVKKIV ERLGKRAIGF WTEEVRXXXX XXRTGFRIIT DATA SEQUENCE TEGKKKIFSS KFFTSKKLVG SYGVNVQYFE ELAIPILERA YREAKKDRRK DATA SEQUENCE VIIIDEIGKX ELFSKKFRDL VRQIXHDPNV NVVATIPIRD VHPLVKEIRR DATA SEQUENCE LPGAVLIELT PENRDVILED ILSLLER 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.582 176.600 -0.030 0.000 0.988 2 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 2 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 3 I N 4.575 125.127 120.570 -0.030 0.000 2.312 3 I HA 0.436 4.606 4.170 -0.000 0.000 0.290 3 I C 0.342 176.440 176.117 -0.031 0.000 1.008 3 I CA -0.649 60.635 61.300 -0.027 0.000 1.226 3 I CB 0.742 38.728 38.000 -0.023 0.000 1.371 3 I HN 0.490 nan 8.210 nan 0.000 0.468 4 I N 7.340 127.892 120.570 -0.029 0.000 2.355 4 I HA 0.414 4.584 4.170 -0.000 0.000 0.288 4 I C -0.119 175.986 176.117 -0.020 0.000 0.999 4 I CA -0.459 60.824 61.300 -0.029 0.000 1.163 4 I CB 1.571 39.551 38.000 -0.032 0.000 1.316 4 I HN 0.339 nan 8.210 nan 0.000 0.454 5 I N 5.575 126.135 120.570 -0.017 0.000 2.339 5 I HA 0.375 4.544 4.170 -0.000 0.000 0.290 5 I C 0.264 176.378 176.117 -0.006 0.000 0.994 5 I CA -0.046 61.247 61.300 -0.012 0.000 1.191 5 I CB 1.872 39.864 38.000 -0.013 0.000 1.343 5 I HN 0.509 nan 8.210 nan 0.000 0.458 6 T N 3.630 118.181 114.554 -0.005 0.000 2.888 6 T HA 0.937 5.286 4.350 -0.000 0.000 0.288 6 T C -0.471 174.230 174.700 0.000 0.000 1.063 6 T CA -0.246 61.853 62.100 -0.001 0.000 1.010 6 T CB 1.921 70.787 68.868 -0.003 0.000 1.214 6 T HN 0.969 nan 8.240 nan 0.000 0.533 7 G N 1.090 109.892 108.800 0.003 0.000 2.352 7 G HA2 0.335 4.295 3.960 -0.000 0.000 0.302 7 G HA3 0.335 4.295 3.960 -0.000 0.000 0.302 7 G C -1.633 173.271 174.900 0.007 0.000 1.370 7 G CA -0.818 44.284 45.100 0.004 0.000 0.918 7 G HN 0.662 nan 8.290 nan 0.000 0.610 8 E N 0.362 120.567 120.200 0.009 0.000 2.418 8 E HA 0.292 4.642 4.350 -0.000 0.000 0.261 8 E C -2.116 174.494 176.600 0.017 0.000 1.070 8 E CA -1.153 55.255 56.400 0.012 0.000 0.931 8 E CB 0.235 29.942 29.700 0.012 0.000 0.954 8 E HN 0.188 nan 8.360 nan 0.000 0.439 9 P HA 0.013 nan 4.420 nan 0.000 0.262 9 P C 0.719 178.040 177.300 0.035 0.000 1.182 9 P CA 1.058 64.177 63.100 0.032 0.000 0.761 9 P CB 0.340 32.061 31.700 0.036 0.000 0.795 10 G N 1.825 110.651 108.800 0.043 0.000 2.199 10 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.254 10 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.254 10 G C 0.941 175.857 174.900 0.026 0.000 0.982 10 G CA 0.137 45.259 45.100 0.038 0.000 0.632 10 G HN 0.520 nan 8.290 nan 0.000 0.529 11 V N 0.487 120.414 119.914 0.022 0.000 2.809 11 V HA 0.416 4.535 4.120 -0.000 0.000 0.256 11 V C 1.980 178.080 176.094 0.010 0.000 1.080 11 V CA 3.139 65.447 62.300 0.014 0.000 1.102 11 V CB -0.071 31.758 31.823 0.010 0.000 0.705 11 V HN 2.223 nan 8.190 nan 0.000 0.475 12 G N -0.578 108.231 108.800 0.015 0.000 2.157 12 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.118 12 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.118 12 G C 0.551 175.453 174.900 0.002 0.000 1.032 12 G CA 0.284 45.388 45.100 0.008 0.000 0.697 12 G HN 0.420 nan 8.290 nan 0.000 0.495 13 K N -0.231 120.177 120.400 0.014 0.000 2.026 13 K HA -0.070 4.250 4.320 -0.000 0.000 0.208 13 K C 2.529 179.133 176.600 0.006 0.000 1.048 13 K CA 1.864 58.157 56.287 0.010 0.000 0.929 13 K CB -0.281 32.232 32.500 0.022 0.000 0.713 13 K HN 0.298 nan 8.250 nan 0.000 0.439 14 T N 0.916 115.491 114.554 0.034 0.000 2.746 14 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 14 T C 1.990 176.645 174.700 -0.075 0.000 1.039 14 T CA 1.806 63.924 62.100 0.031 0.000 1.142 14 T CB -0.399 68.544 68.868 0.125 0.000 0.866 14 T HN 0.271 nan 8.240 nan 0.000 0.444 15 T N 2.282 116.806 114.554 -0.051 0.000 2.684 15 T HA -0.077 4.272 4.350 -0.000 0.000 0.267 15 T C 1.885 176.519 174.700 -0.110 0.000 1.036 15 T CA 1.059 63.109 62.100 -0.084 0.000 1.148 15 T CB -0.474 68.369 68.868 -0.041 0.000 0.863 15 T HN 0.140 nan 8.240 nan 0.000 0.436 16 L N 1.281 122.458 121.223 -0.077 0.000 2.017 16 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 16 L C 2.445 179.249 176.870 -0.109 0.000 1.073 16 L CA 1.493 56.287 54.840 -0.077 0.000 0.745 16 L CB -0.855 41.175 42.059 -0.047 0.000 0.894 16 L HN 0.074 nan 8.230 nan 0.000 0.432 17 V N -0.058 119.787 119.914 -0.115 0.000 2.332 17 V HA -0.352 3.768 4.120 -0.000 0.000 0.248 17 V C 2.626 178.553 176.094 -0.277 0.000 1.055 17 V CA 2.237 64.451 62.300 -0.142 0.000 1.038 17 V CB -0.726 31.049 31.823 -0.080 0.000 0.651 17 V HN 0.487 nan 8.190 nan 0.000 0.450 18 K N -0.180 119.964 120.400 -0.427 0.000 2.097 18 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 18 K C 2.237 178.637 176.600 -0.333 0.000 1.049 18 K CA 1.422 57.345 56.287 -0.606 0.000 0.933 18 K CB -0.214 31.892 32.500 -0.655 0.000 0.717 18 K HN 0.432 nan 8.250 nan 0.000 0.442 19 K N 0.683 120.955 120.400 -0.213 0.000 2.057 19 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 19 K C 2.068 178.601 176.600 -0.112 0.000 1.049 19 K CA 1.214 57.421 56.287 -0.134 0.000 0.931 19 K CB -0.119 32.324 32.500 -0.094 0.000 0.714 19 K HN 0.096 nan 8.250 nan 0.000 0.440 20 I N 0.537 121.039 120.570 -0.113 0.000 2.179 20 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 20 I C 2.186 178.258 176.117 -0.074 0.000 1.088 20 I CA 1.008 62.261 61.300 -0.079 0.000 1.357 20 I CB -0.268 37.692 38.000 -0.066 0.000 1.051 20 I HN -0.066 nan 8.210 nan 0.000 0.409 21 V N 0.744 120.590 119.914 -0.113 0.000 2.287 21 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 21 V C 2.501 178.564 176.094 -0.052 0.000 1.053 21 V CA 2.294 64.548 62.300 -0.076 0.000 1.027 21 V CB -0.651 31.090 31.823 -0.137 0.000 0.646 21 V HN 0.505 nan 8.190 nan 0.000 0.447 22 E N -0.184 119.964 120.200 -0.087 0.000 2.077 22 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 22 E C 2.493 179.076 176.600 -0.028 0.000 0.989 22 E CA 0.996 57.367 56.400 -0.049 0.000 0.800 22 E CB -0.006 29.657 29.700 -0.062 0.000 0.746 22 E HN 0.364 nan 8.360 nan 0.000 0.452 23 R N 0.226 120.704 120.500 -0.036 0.000 2.096 23 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 23 R C 2.463 178.756 176.300 -0.012 0.000 1.127 23 R CA 0.833 56.919 56.100 -0.023 0.000 0.968 23 R CB -0.592 29.692 30.300 -0.027 0.000 0.861 23 R HN 0.345 nan 8.270 nan 0.000 0.440 24 L N -0.259 120.958 121.223 -0.011 0.000 2.291 24 L HA -0.007 4.333 4.340 -0.000 0.000 0.214 24 L C 1.619 178.495 176.870 0.011 0.000 1.120 24 L CA 0.694 55.535 54.840 0.001 0.000 0.799 24 L CB -0.671 41.390 42.059 0.004 0.000 0.925 24 L HN 0.362 nan 8.230 nan 0.000 0.446 25 G N 0.842 109.651 108.800 0.014 0.000 2.611 25 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.301 25 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.301 25 G C 0.738 175.659 174.900 0.035 0.000 1.233 25 G CA 0.596 45.710 45.100 0.024 0.000 0.993 25 G HN 0.294 nan 8.290 nan 0.000 0.553 26 K N 0.774 121.193 120.400 0.031 0.000 2.504 26 K HA 0.070 4.390 4.320 -0.000 0.000 0.195 26 K C 2.615 179.235 176.600 0.033 0.000 1.036 26 K CA 0.868 57.176 56.287 0.034 0.000 0.984 26 K CB -0.049 32.467 32.500 0.027 0.000 0.788 26 K HN 0.404 nan 8.250 nan 0.000 0.488 27 R N 0.596 121.113 120.500 0.029 0.000 2.148 27 R HA 0.035 4.375 4.340 -0.000 0.000 0.223 27 R C 0.574 176.895 176.300 0.036 0.000 1.088 27 R CA 0.484 56.600 56.100 0.027 0.000 0.985 27 R CB 0.068 30.380 30.300 0.019 0.000 0.880 27 R HN 0.013 nan 8.270 nan 0.000 0.451 28 A N 1.634 124.481 122.820 0.045 0.000 2.289 28 A HA 0.505 4.825 4.320 -0.000 0.000 0.298 28 A C -0.374 177.259 177.584 0.082 0.000 1.208 28 A CA -0.309 51.764 52.037 0.060 0.000 0.845 28 A CB 0.273 19.311 19.000 0.064 0.000 1.125 28 A HN 0.135 nan 8.150 nan 0.000 0.517 29 I N 2.272 122.890 120.570 0.080 0.000 2.534 29 I HA 0.697 4.867 4.170 -0.000 0.000 0.288 29 I C 0.597 176.770 176.117 0.093 0.000 1.077 29 I CA -0.057 61.296 61.300 0.089 0.000 1.051 29 I CB 2.220 40.264 38.000 0.072 0.000 1.234 29 I HN 0.958 nan 8.210 nan 0.000 0.425 30 G N 5.178 114.049 108.800 0.118 0.000 2.534 30 G HA2 0.312 4.272 3.960 -0.000 0.000 0.142 30 G HA3 0.312 4.272 3.960 -0.000 0.000 0.142 30 G C -1.694 173.318 174.900 0.187 0.000 1.178 30 G CA -0.336 44.834 45.100 0.118 0.000 1.037 30 G HN 0.727 nan 8.290 nan 0.000 0.474 31 F N -1.579 118.425 119.950 0.091 0.000 2.686 31 F HA 0.857 5.383 4.527 -0.001 0.000 0.311 31 F C -1.099 174.824 175.800 0.205 0.000 1.128 31 F CA -1.565 56.426 58.000 -0.015 0.000 0.946 31 F CB 0.707 39.623 39.000 -0.140 0.000 1.336 31 F HN 1.036 nan 8.300 nan 0.000 0.457 32 W N -0.447 121.038 121.300 0.308 0.000 3.017 32 W HA 0.881 5.541 4.660 -0.001 0.000 0.341 32 W C -1.967 174.789 176.519 0.394 0.000 1.180 32 W CA -1.419 56.075 57.345 0.248 0.000 1.097 32 W CB 1.319 30.852 29.460 0.121 0.000 1.468 32 W HN 0.622 nan 8.180 nan 0.000 0.584 33 T N 1.815 116.707 114.554 0.562 0.000 2.847 33 T HA 0.326 4.676 4.350 -0.000 0.000 0.291 33 T C -1.016 173.958 174.700 0.456 0.000 0.998 33 T CA -0.594 61.794 62.100 0.479 0.000 0.967 33 T CB 1.213 70.374 68.868 0.489 0.000 0.954 33 T HN 0.405 nan 8.240 nan 0.000 0.441 34 E N 2.134 122.565 120.200 0.384 0.000 2.202 34 E HA 0.273 4.623 4.350 -0.000 0.000 0.272 34 E C -0.363 176.346 176.600 0.181 0.000 0.951 34 E CA -0.818 55.763 56.400 0.301 0.000 0.813 34 E CB 1.785 31.652 29.700 0.279 0.000 1.151 34 E HN 0.573 nan 8.360 nan 0.000 0.398 35 E N 0.937 121.179 120.200 0.070 0.000 2.392 35 E HA 0.093 4.443 4.350 -0.000 0.000 0.264 35 E C -0.683 175.816 176.600 -0.169 0.000 1.024 35 E CA -0.128 56.149 56.400 -0.206 0.000 0.903 35 E CB 0.955 30.541 29.700 -0.190 0.000 0.963 35 E HN 0.095 nan 8.360 nan 0.000 0.432 36 V N 4.441 124.183 119.914 -0.287 0.000 2.364 36 V HA 0.291 4.411 4.120 -0.000 0.000 0.272 36 V C 0.363 176.365 176.094 -0.153 0.000 1.036 36 V CA -0.140 62.062 62.300 -0.163 0.000 0.880 36 V CB 0.633 32.363 31.823 -0.155 0.000 0.991 36 V HN 0.603 nan 8.190 nan 0.000 0.460 45 T N -0.613 113.845 114.554 -0.160 0.000 3.004 45 T HA 0.469 4.819 4.350 -0.000 0.000 0.266 45 T C 0.578 175.201 174.700 -0.128 0.000 0.986 45 T CA 0.345 62.321 62.100 -0.207 0.000 0.902 45 T CB 1.098 69.802 68.868 -0.273 0.000 1.118 45 T HN 0.686 nan 8.240 nan 0.000 0.522 46 G N 0.350 109.012 108.800 -0.231 0.000 2.427 46 G HA2 0.528 4.488 3.960 -0.000 0.000 0.306 46 G HA3 0.528 4.488 3.960 -0.000 0.000 0.306 46 G C -2.318 172.083 174.900 -0.833 0.000 1.280 46 G CA -0.970 43.931 45.100 -0.332 0.000 0.837 46 G HN 0.156 nan 8.290 nan 0.000 0.482 47 F N -0.215 119.531 119.950 -0.340 0.000 2.578 47 F HA 0.755 5.282 4.527 -0.000 0.000 0.311 47 F C 0.212 175.825 175.800 -0.311 0.000 1.094 47 F CA -0.739 57.048 58.000 -0.355 0.000 0.923 47 F CB 2.768 41.444 39.000 -0.540 0.000 1.230 47 F HN 0.441 nan 8.300 nan 0.000 0.450 48 R N 3.176 123.753 120.500 0.127 0.000 2.480 48 R HA 0.620 4.960 4.340 -0.000 0.000 0.306 48 R C -1.186 175.325 176.300 0.350 0.000 0.958 48 R CA -0.783 55.445 56.100 0.214 0.000 0.861 48 R CB 1.739 32.105 30.300 0.111 0.000 1.171 48 R HN 0.877 nan 8.270 nan 0.000 0.445 49 I N 5.788 126.613 120.570 0.424 0.000 2.441 49 I HA 0.287 4.457 4.170 -0.000 0.000 0.287 49 I C -0.891 175.176 176.117 -0.083 0.000 1.049 49 I CA -0.271 61.117 61.300 0.147 0.000 1.381 49 I CB 0.559 38.461 38.000 -0.164 0.000 1.409 49 I HN 0.598 nan 8.210 nan 0.000 0.523 50 I N 7.013 127.404 120.570 -0.298 0.000 2.447 50 I HA 0.248 4.418 4.170 -0.000 0.000 0.287 50 I C 0.253 175.922 176.117 -0.747 0.000 1.023 50 I CA -0.591 60.378 61.300 -0.552 0.000 1.083 50 I CB 2.032 39.583 38.000 -0.748 0.000 1.245 50 I HN 0.579 nan 8.210 nan 0.000 0.434 51 T N 0.105 114.394 114.554 -0.441 0.000 2.847 51 T HA 0.145 4.495 4.350 -0.000 0.000 0.279 51 T C 1.284 175.812 174.700 -0.287 0.000 0.984 51 T CA -0.168 61.763 62.100 -0.283 0.000 0.988 51 T CB 1.313 70.112 68.868 -0.115 0.000 1.040 51 T HN 0.730 nan 8.240 nan 0.000 0.528 52 T N -1.452 113.084 114.554 -0.030 0.000 3.098 52 T HA 0.017 4.367 4.350 -0.000 0.000 0.266 52 T C 0.989 175.741 174.700 0.085 0.000 1.145 52 T CA 0.490 62.675 62.100 0.142 0.000 1.092 52 T CB -0.231 68.753 68.868 0.193 0.000 0.908 52 T HN 0.647 nan 8.240 nan 0.000 0.526 53 E N 0.680 120.890 120.200 0.018 0.000 2.476 53 E HA 0.283 4.632 4.350 -0.000 0.000 0.196 53 E C 1.569 178.169 176.600 -0.001 0.000 1.029 53 E CA 0.368 56.777 56.400 0.016 0.000 0.896 53 E CB 0.166 29.868 29.700 0.003 0.000 1.012 53 E HN 0.666 nan 8.360 nan 0.000 0.475 54 G N 1.912 110.697 108.800 -0.025 0.000 2.159 54 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.256 54 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.256 54 G C 0.222 175.089 174.900 -0.055 0.000 0.977 54 G CA 0.019 45.104 45.100 -0.025 0.000 0.652 54 G HN 0.028 nan 8.290 nan 0.000 0.531 55 K N 0.750 121.100 120.400 -0.083 0.000 2.298 55 K HA 0.507 4.827 4.320 -0.000 0.000 0.280 55 K C 0.440 176.970 176.600 -0.115 0.000 1.032 55 K CA 0.237 56.471 56.287 -0.087 0.000 0.958 55 K CB 1.120 33.566 32.500 -0.090 0.000 0.978 55 K HN 0.490 nan 8.250 nan 0.000 0.472 56 K N 1.986 122.337 120.400 -0.083 0.000 2.464 56 K HA 0.458 4.778 4.320 -0.000 0.000 0.253 56 K C -0.807 175.771 176.600 -0.036 0.000 0.933 56 K CA -0.855 55.393 56.287 -0.064 0.000 0.801 56 K CB 2.675 35.155 32.500 -0.033 0.000 1.271 56 K HN 0.370 nan 8.250 nan 0.000 0.430 57 K N 2.757 123.165 120.400 0.012 0.000 2.561 57 K HA 0.318 4.637 4.320 -0.000 0.000 0.254 57 K C -1.303 175.414 176.600 0.196 0.000 0.942 57 K CA -0.541 55.779 56.287 0.054 0.000 0.818 57 K CB 1.380 33.880 32.500 -0.000 0.000 1.306 57 K HN 0.573 nan 8.250 nan 0.000 0.435 58 I N 6.296 126.985 120.570 0.197 0.000 2.505 58 I HA 0.066 4.236 4.170 -0.000 0.000 0.287 58 I C 0.630 177.064 176.117 0.529 0.000 1.104 58 I CA 0.112 61.564 61.300 0.253 0.000 1.387 58 I CB 0.137 38.237 38.000 0.165 0.000 1.404 58 I HN 0.642 nan 8.210 nan 0.000 0.528 59 F N 3.388 123.575 119.950 0.395 0.000 2.706 59 F HA 0.417 4.944 4.527 0.000 0.000 0.308 59 F C 0.511 176.608 175.800 0.496 0.000 1.095 59 F CA -0.423 57.896 58.000 0.531 0.000 1.244 59 F CB 0.222 39.456 39.000 0.390 0.000 1.063 59 F HN 0.310 nan 8.300 nan 0.000 0.582 60 S N 0.354 115.910 115.700 -0.239 0.000 2.575 60 S HA 0.687 5.157 4.470 -0.000 0.000 0.278 60 S C -1.117 173.317 174.600 -0.277 0.000 1.139 60 S CA -0.239 57.860 58.200 -0.168 0.000 0.954 60 S CB 1.502 64.488 63.200 -0.356 0.000 1.054 60 S HN 0.400 nan 8.310 nan 0.000 0.483 61 S N 2.962 118.463 115.700 -0.331 0.000 2.537 61 S HA 0.412 4.882 4.470 -0.000 0.000 0.271 61 S C 0.284 174.736 174.600 -0.247 0.000 1.148 61 S CA -0.687 57.253 58.200 -0.433 0.000 0.868 61 S CB 1.296 63.844 63.200 -1.087 0.000 1.115 61 S HN 0.763 nan 8.310 nan 0.000 0.461 62 K N 1.710 121.882 120.400 -0.382 0.000 2.281 62 K HA -0.058 4.262 4.320 -0.000 0.000 0.203 62 K C 0.550 176.932 176.600 -0.362 0.000 1.046 62 K CA 1.526 57.512 56.287 -0.502 0.000 0.938 62 K CB -0.261 31.821 32.500 -0.697 0.000 0.737 62 K HN 0.582 nan 8.250 nan 0.000 0.458 63 F N -0.145 119.737 119.950 -0.112 0.000 2.743 63 F HA 0.083 4.610 4.527 -0.000 0.000 0.297 63 F C 0.628 176.554 175.800 0.211 0.000 1.131 63 F CA -0.065 57.949 58.000 0.023 0.000 1.426 63 F CB 0.009 39.034 39.000 0.042 0.000 1.116 63 F HN -0.186 nan 8.300 nan 0.000 0.583 64 F N 0.986 121.028 119.950 0.153 0.000 2.438 64 F HA 0.239 4.766 4.527 -0.000 0.000 0.356 64 F C 0.926 176.745 175.800 0.031 0.000 1.099 64 F CA -1.325 56.730 58.000 0.091 0.000 1.185 64 F CB -0.098 38.943 39.000 0.068 0.000 1.115 64 F HN -0.348 nan 8.300 nan 0.000 0.526 65 T N 2.904 117.567 114.554 0.182 0.000 2.814 65 T HA 0.373 4.722 4.350 -0.000 0.000 0.297 65 T C 0.090 174.798 174.700 0.012 0.000 0.956 65 T CA 0.041 62.183 62.100 0.070 0.000 1.123 65 T CB 0.696 69.584 68.868 0.033 0.000 0.902 65 T HN 0.575 nan 8.240 nan 0.000 0.528 66 S N 1.479 117.177 115.700 -0.004 0.000 2.547 66 S HA 0.369 4.838 4.470 -0.000 0.000 0.270 66 S C 0.585 175.138 174.600 -0.079 0.000 1.150 66 S CA -0.825 57.338 58.200 -0.060 0.000 0.850 66 S CB 1.623 64.784 63.200 -0.065 0.000 1.118 66 S HN 0.704 nan 8.310 nan 0.000 0.461 67 K N 0.752 121.086 120.400 -0.110 0.000 2.366 67 K HA 0.121 4.441 4.320 -0.000 0.000 0.198 67 K C -0.254 176.230 176.600 -0.194 0.000 1.044 67 K CA 0.601 56.822 56.287 -0.109 0.000 0.973 67 K CB 0.088 32.537 32.500 -0.085 0.000 0.767 67 K HN 0.271 nan 8.250 nan 0.000 0.475 68 K N 1.725 121.914 120.400 -0.352 0.000 2.268 68 K HA 0.278 4.597 4.320 -0.000 0.000 0.276 68 K C -0.564 175.737 176.600 -0.497 0.000 1.080 68 K CA -0.125 55.672 56.287 -0.816 0.000 0.910 68 K CB 0.953 32.650 32.500 -1.339 0.000 1.163 68 K HN 0.046 nan 8.250 nan 0.000 0.465 69 L N 2.042 123.144 121.223 -0.203 0.000 2.365 69 L HA 0.517 4.857 4.340 -0.000 0.000 0.273 69 L C -0.464 176.542 176.870 0.226 0.000 1.000 69 L CA -1.285 53.580 54.840 0.041 0.000 0.819 69 L CB 2.227 44.311 42.059 0.042 0.000 1.284 69 L HN 0.088 nan 8.230 nan 0.000 0.418 70 V N 2.676 122.733 119.914 0.239 0.000 2.325 70 V HA 0.580 4.699 4.120 -0.000 0.000 0.280 70 V C 0.819 177.058 176.094 0.243 0.000 1.016 70 V CA 0.204 62.643 62.300 0.232 0.000 0.818 70 V CB 0.539 32.473 31.823 0.185 0.000 1.019 70 V HN 1.072 nan 8.190 nan 0.000 0.434 71 G N 5.241 114.138 108.800 0.161 0.000 2.629 71 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.313 71 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.313 71 G C 1.188 176.114 174.900 0.043 0.000 1.217 71 G CA 1.019 46.185 45.100 0.109 0.000 0.994 71 G HN 1.449 nan 8.290 nan 0.000 0.549 72 S N -0.477 115.181 115.700 -0.069 0.000 2.575 72 S HA 0.366 4.836 4.470 -0.000 0.000 0.215 72 S C 0.568 174.994 174.600 -0.291 0.000 0.966 72 S CA 0.496 58.567 58.200 -0.215 0.000 0.911 72 S CB 0.097 63.096 63.200 -0.335 0.000 0.780 72 S HN 0.572 nan 8.310 nan 0.000 0.514 73 Y N 2.401 122.701 120.300 -0.001 0.000 2.365 73 Y HA 0.589 5.139 4.550 -0.000 0.000 0.340 73 Y C 1.135 177.043 175.900 0.014 0.000 1.016 73 Y CA -0.518 57.580 58.100 -0.004 0.000 1.196 73 Y CB 0.570 39.065 38.460 0.058 0.000 1.167 73 Y HN 0.222 nan 8.280 nan 0.000 0.509 74 G N 2.830 111.717 108.800 0.145 0.000 2.339 74 G HA2 0.455 4.415 3.960 -0.000 0.000 0.287 74 G HA3 0.455 4.415 3.960 -0.000 0.000 0.287 74 G C -1.004 174.031 174.900 0.225 0.000 1.163 74 G CA -0.464 44.727 45.100 0.152 0.000 0.872 74 G HN 0.468 nan 8.290 nan 0.000 0.464 75 V N 3.615 123.592 119.914 0.104 0.000 2.394 75 V HA 0.232 4.352 4.120 -0.000 0.000 0.282 75 V C 0.023 176.167 176.094 0.084 0.000 1.031 75 V CA -1.190 61.196 62.300 0.142 0.000 0.881 75 V CB 1.489 33.360 31.823 0.079 0.000 0.982 75 V HN 0.737 nan 8.190 nan 0.000 0.451 76 N N 4.330 123.142 118.700 0.186 0.000 2.500 76 N HA 0.174 4.914 4.740 -0.000 0.000 0.236 76 N C 0.759 176.317 175.510 0.081 0.000 1.022 76 N CA -0.069 52.937 53.050 -0.073 0.000 0.935 76 N CB 1.780 39.950 38.487 -0.529 0.000 1.147 76 N HN 0.394 nan 8.380 nan 0.000 0.512 77 V N 3.680 123.615 119.914 0.035 0.000 2.407 77 V HA -0.255 3.864 4.120 -0.000 0.000 0.248 77 V C 1.939 178.114 176.094 0.136 0.000 1.055 77 V CA 1.705 64.077 62.300 0.119 0.000 1.049 77 V CB -0.286 31.586 31.823 0.081 0.000 0.662 77 V HN 0.590 nan 8.190 nan 0.000 0.455 78 Q N -1.138 118.688 119.800 0.043 0.000 2.079 78 Q HA -0.150 4.190 4.340 -0.000 0.000 0.200 78 Q C 2.142 178.259 176.000 0.194 0.000 0.974 78 Q CA 1.710 57.555 55.803 0.069 0.000 0.840 78 Q CB -0.494 28.250 28.738 0.010 0.000 0.898 78 Q HN 0.664 nan 8.270 nan 0.000 0.430 79 Y N -0.846 119.491 120.300 0.061 0.000 2.181 79 Y HA -0.169 4.380 4.550 -0.000 0.000 0.288 79 Y C 2.017 177.950 175.900 0.054 0.000 1.146 79 Y CA 0.349 58.496 58.100 0.079 0.000 1.164 79 Y CB -1.007 37.556 38.460 0.172 0.000 0.982 79 Y HN 0.166 nan 8.280 nan 0.000 0.515 80 F N 1.254 121.251 119.950 0.077 0.000 2.075 80 F HA -0.180 4.347 4.527 -0.000 0.000 0.297 80 F C 2.115 177.718 175.800 -0.328 0.000 1.113 80 F CA 1.862 59.661 58.000 -0.335 0.000 1.218 80 F CB -0.423 38.238 39.000 -0.565 0.000 0.984 80 F HN 0.040 nan 8.300 nan 0.000 0.472 81 E N -0.100 119.951 120.200 -0.248 0.000 2.153 81 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 81 E C 2.146 178.585 176.600 -0.267 0.000 0.988 81 E CA 1.179 57.401 56.400 -0.297 0.000 0.811 81 E CB -0.336 29.337 29.700 -0.045 0.000 0.746 81 E HN 0.597 nan 8.360 nan 0.000 0.466 82 E N 0.281 120.385 120.200 -0.159 0.000 2.130 82 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 82 E C 1.601 178.086 176.600 -0.191 0.000 0.998 82 E CA 1.032 57.360 56.400 -0.121 0.000 0.806 82 E CB 0.183 29.850 29.700 -0.055 0.000 0.738 82 E HN 0.109 nan 8.360 nan 0.000 0.459 83 L N -0.596 120.440 121.223 -0.311 0.000 2.362 83 L HA 0.192 4.532 4.340 -0.000 0.000 0.204 83 L C 2.122 178.714 176.870 -0.464 0.000 1.060 83 L CA 1.142 55.778 54.840 -0.341 0.000 0.827 83 L CB -0.438 41.415 42.059 -0.343 0.000 1.027 83 L HN 0.094 nan 8.230 nan 0.000 0.474 84 A N -0.116 122.219 122.820 -0.809 0.000 1.898 84 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 84 A C 2.128 179.513 177.584 -0.332 0.000 1.181 84 A CA 1.411 52.893 52.037 -0.925 0.000 0.620 84 A CB -0.494 17.401 19.000 -1.843 0.000 0.819 84 A HN 0.228 nan 8.150 nan 0.000 0.442 85 I N 0.457 120.865 120.570 -0.270 0.000 2.193 85 I HA -0.104 4.066 4.170 -0.000 0.000 0.240 85 I C -0.471 175.630 176.117 -0.028 0.000 1.084 85 I CA 1.190 62.446 61.300 -0.073 0.000 1.365 85 I CB -2.404 35.568 38.000 -0.047 0.000 1.064 85 I HN 0.217 nan 8.210 nan 0.000 0.410 86 P HA -0.133 nan 4.420 nan 0.000 0.217 86 P C 2.077 179.380 177.300 0.005 0.000 1.150 86 P CA 1.294 64.382 63.100 -0.020 0.000 0.832 86 P CB 0.021 31.698 31.700 -0.038 0.000 0.787 87 I N -0.801 119.767 120.570 -0.003 0.000 2.394 87 I HA -0.141 4.028 4.170 -0.000 0.000 0.251 87 I C 2.294 178.470 176.117 0.098 0.000 1.136 87 I CA 1.167 62.494 61.300 0.046 0.000 1.425 87 I CB -0.721 37.309 38.000 0.050 0.000 1.079 87 I HN -0.220 nan 8.210 nan 0.000 0.425 88 L N -0.241 121.057 121.223 0.125 0.000 2.109 88 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 88 L C 2.429 179.378 176.870 0.131 0.000 1.086 88 L CA 0.893 55.819 54.840 0.145 0.000 0.760 88 L CB -0.745 41.426 42.059 0.186 0.000 0.910 88 L HN 0.232 nan 8.230 nan 0.000 0.437 89 E N 0.193 120.459 120.200 0.109 0.000 2.077 89 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 89 E C 2.143 178.814 176.600 0.118 0.000 0.989 89 E CA 0.977 57.453 56.400 0.127 0.000 0.800 89 E CB -0.159 29.591 29.700 0.084 0.000 0.746 89 E HN 0.408 nan 8.360 nan 0.000 0.452 90 R N 0.878 121.427 120.500 0.081 0.000 2.073 90 R HA -0.117 4.223 4.340 -0.000 0.000 0.234 90 R C 2.306 178.653 176.300 0.079 0.000 1.134 90 R CA 1.471 57.608 56.100 0.062 0.000 0.952 90 R CB -0.240 30.087 30.300 0.045 0.000 0.850 90 R HN 0.113 nan 8.270 nan 0.000 0.433 91 A N 0.249 123.129 122.820 0.101 0.000 1.908 91 A HA -0.237 4.082 4.320 -0.000 0.000 0.218 91 A C 2.065 179.742 177.584 0.154 0.000 1.181 91 A CA 1.472 53.575 52.037 0.109 0.000 0.627 91 A CB -0.947 18.117 19.000 0.106 0.000 0.818 91 A HN 0.623 nan 8.150 nan 0.000 0.445 92 Y N 0.492 120.803 120.300 0.018 0.000 2.163 92 Y HA -0.125 4.426 4.550 0.000 0.000 0.288 92 Y C 2.489 178.395 175.900 0.010 0.000 1.136 92 Y CA 1.640 59.746 58.100 0.011 0.000 1.147 92 Y CB -0.522 37.944 38.460 0.010 0.000 0.987 92 Y HN 0.278 nan 8.280 nan 0.000 0.509 93 R N 0.112 120.594 120.500 -0.030 0.000 2.083 93 R HA -0.175 4.165 4.340 -0.000 0.000 0.237 93 R C 2.202 178.455 176.300 -0.078 0.000 1.137 93 R CA 1.900 57.929 56.100 -0.118 0.000 0.951 93 R CB -0.311 29.959 30.300 -0.050 0.000 0.851 93 R HN 0.483 nan 8.270 nan 0.000 0.434 94 E N 0.136 120.327 120.200 -0.015 0.000 2.072 94 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 94 E C 1.972 178.569 176.600 -0.005 0.000 0.985 94 E CA 1.020 57.417 56.400 -0.005 0.000 0.801 94 E CB -0.039 29.672 29.700 0.017 0.000 0.750 94 E HN 0.342 nan 8.360 nan 0.000 0.452 95 A N 1.521 124.351 122.820 0.017 0.000 2.015 95 A HA -0.153 4.166 4.320 -0.000 0.000 0.219 95 A C 1.906 179.490 177.584 0.001 0.000 1.163 95 A CA 1.040 53.095 52.037 0.030 0.000 0.646 95 A CB -0.164 18.886 19.000 0.083 0.000 0.806 95 A HN 0.028 nan 8.150 nan 0.000 0.448 96 K N -0.253 120.109 120.400 -0.063 0.000 2.148 96 K HA -0.066 4.253 4.320 -0.000 0.000 0.204 96 K C 1.752 178.315 176.600 -0.062 0.000 1.050 96 K CA 1.349 57.579 56.287 -0.096 0.000 0.942 96 K CB -0.064 32.297 32.500 -0.232 0.000 0.724 96 K HN 0.410 nan 8.250 nan 0.000 0.446 97 K N -0.009 120.359 120.400 -0.054 0.000 2.284 97 K HA -0.026 4.294 4.320 -0.000 0.000 0.198 97 K C 0.155 176.744 176.600 -0.019 0.000 1.048 97 K CA 0.486 56.752 56.287 -0.036 0.000 0.987 97 K CB 0.345 32.824 32.500 -0.036 0.000 0.800 97 K HN -0.031 nan 8.250 nan 0.000 0.486 98 D N 0.231 120.625 120.400 -0.011 0.000 2.440 98 D HA 0.155 4.795 4.640 -0.000 0.000 0.252 98 D C 0.004 176.307 176.300 0.004 0.000 1.180 98 D CA -0.345 53.653 54.000 -0.002 0.000 0.894 98 D CB 0.980 41.781 40.800 0.001 0.000 1.111 98 D HN -0.205 nan 8.370 nan 0.000 0.544 99 R N 1.698 122.201 120.500 0.004 0.000 2.328 99 R HA 0.108 4.448 4.340 -0.000 0.000 0.207 99 R C 1.779 178.085 176.300 0.010 0.000 1.056 99 R CA 0.509 56.614 56.100 0.008 0.000 1.016 99 R CB 0.179 30.483 30.300 0.006 0.000 0.872 99 R HN 0.234 nan 8.270 nan 0.000 0.471 100 R N 0.715 121.220 120.500 0.009 0.000 2.189 100 R HA 0.043 4.383 4.340 -0.000 0.000 0.218 100 R C 0.198 176.506 176.300 0.014 0.000 1.074 100 R CA 0.653 56.758 56.100 0.010 0.000 0.991 100 R CB -0.011 30.294 30.300 0.008 0.000 0.883 100 R HN 0.058 nan 8.270 nan 0.000 0.457 101 K N 1.402 121.813 120.400 0.017 0.000 2.295 101 K HA 0.211 4.531 4.320 -0.000 0.000 0.270 101 K C -0.179 176.437 176.600 0.027 0.000 1.011 101 K CA -0.236 56.066 56.287 0.025 0.000 0.953 101 K CB 1.433 33.950 32.500 0.029 0.000 0.956 101 K HN -0.226 nan 8.250 nan 0.000 0.477 102 V N 4.366 124.298 119.914 0.029 0.000 2.483 102 V HA 0.345 4.465 4.120 -0.000 0.000 0.297 102 V C 0.219 176.331 176.094 0.031 0.000 1.027 102 V CA -0.847 61.468 62.300 0.025 0.000 0.855 102 V CB 1.483 33.315 31.823 0.015 0.000 0.995 102 V HN 0.568 nan 8.190 nan 0.000 0.424 103 I N 5.542 126.130 120.570 0.029 0.000 2.529 103 I HA 0.289 4.459 4.170 -0.000 0.000 0.284 103 I C -0.453 175.660 176.117 -0.006 0.000 1.082 103 I CA -0.049 61.266 61.300 0.024 0.000 1.406 103 I CB 0.758 38.773 38.000 0.025 0.000 1.405 103 I HN 0.339 nan 8.210 nan 0.000 0.548 104 I N 7.744 128.306 120.570 -0.014 0.000 2.389 104 I HA 0.418 4.587 4.170 -0.000 0.000 0.288 104 I C -0.152 175.843 176.117 -0.203 0.000 0.999 104 I CA -0.368 60.905 61.300 -0.045 0.000 1.129 104 I CB 1.319 39.350 38.000 0.051 0.000 1.288 104 I HN 0.445 nan 8.210 nan 0.000 0.444 105 I N 4.802 125.232 120.570 -0.233 0.000 2.583 105 I HA 0.233 4.403 4.170 -0.000 0.000 0.276 105 I C -0.954 175.011 176.117 -0.252 0.000 1.089 105 I CA -0.339 60.703 61.300 -0.430 0.000 1.103 105 I CB 1.739 39.630 38.000 -0.183 0.000 1.209 105 I HN 0.440 nan 8.210 nan 0.000 0.484 106 D N 5.417 125.649 120.400 -0.281 0.000 2.471 106 D HA 0.373 5.013 4.640 -0.000 0.000 0.245 106 D C -0.750 175.678 176.300 0.213 0.000 1.116 106 D CA -0.082 53.939 54.000 0.035 0.000 0.853 106 D CB 1.453 42.341 40.800 0.147 0.000 1.123 106 D HN 0.553 nan 8.370 nan 0.000 0.540 107 E N 3.250 123.603 120.200 0.255 0.000 2.317 107 E HA 0.402 4.752 4.350 -0.000 0.000 0.270 107 E C -0.511 176.213 176.600 0.208 0.000 0.885 107 E CA -0.911 55.579 56.400 0.150 0.000 0.760 107 E CB 1.382 31.136 29.700 0.090 0.000 1.227 107 E HN 0.451 nan 8.360 nan 0.000 0.434 108 I N 3.846 124.527 120.570 0.185 0.000 2.268 108 I HA 0.301 4.471 4.170 -0.000 0.000 0.298 108 I C 0.460 176.626 176.117 0.082 0.000 1.185 108 I CA 0.005 61.440 61.300 0.226 0.000 1.548 108 I CB -0.043 38.020 38.000 0.106 0.000 1.492 108 I HN 0.410 nan 8.210 nan 0.000 0.711 109 G N 3.398 112.216 108.800 0.030 0.000 2.816 109 G HA2 0.474 4.433 3.960 -0.000 0.000 0.288 109 G HA3 0.474 4.433 3.960 -0.000 0.000 0.288 109 G C -0.617 174.192 174.900 -0.151 0.000 1.334 109 G CA -0.698 44.363 45.100 -0.066 0.000 0.978 109 G HN 0.269 nan 8.290 nan 0.000 0.493 113 L N 0.799 121.873 121.223 -0.248 0.000 2.551 113 L HA 0.115 4.454 4.340 -0.000 0.000 0.228 113 L C 1.120 177.880 176.870 -0.182 0.000 1.153 113 L CA 0.513 55.233 54.840 -0.200 0.000 0.851 113 L CB -0.200 41.516 42.059 -0.573 0.000 0.959 113 L HN 0.083 nan 8.230 nan 0.000 0.451 114 F N -0.403 119.506 119.950 -0.068 0.000 2.408 114 F HA -0.103 4.424 4.527 -0.000 0.000 0.300 114 F C 1.822 177.645 175.800 0.039 0.000 1.090 114 F CA 0.452 58.451 58.000 -0.001 0.000 1.427 114 F CB -0.288 38.704 39.000 -0.013 0.000 1.070 114 F HN -0.067 nan 8.300 nan 0.000 0.549 115 S N 0.434 116.266 115.700 0.220 0.000 2.439 115 S HA 0.135 4.605 4.470 -0.000 0.000 0.282 115 S C 1.273 176.015 174.600 0.238 0.000 1.170 115 S CA -0.703 57.644 58.200 0.245 0.000 1.054 115 S CB 0.799 64.200 63.200 0.336 0.000 0.956 115 S HN 0.353 nan 8.310 nan 0.000 0.490 116 K N 4.874 125.380 120.400 0.177 0.000 2.057 116 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 116 K C 1.795 178.474 176.600 0.132 0.000 1.049 116 K CA 1.477 57.846 56.287 0.136 0.000 0.931 116 K CB -0.114 32.450 32.500 0.106 0.000 0.714 116 K HN 0.646 nan 8.250 nan 0.000 0.440 117 K N -0.282 120.205 120.400 0.146 0.000 2.063 117 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 117 K C 2.028 178.731 176.600 0.172 0.000 1.048 117 K CA 1.685 58.050 56.287 0.130 0.000 0.928 117 K CB -0.299 32.270 32.500 0.115 0.000 0.713 117 K HN 0.153 nan 8.250 nan 0.000 0.442 118 F N 2.160 122.166 119.950 0.093 0.000 2.113 118 F HA -0.138 4.389 4.527 0.000 0.000 0.297 118 F C 2.145 177.984 175.800 0.066 0.000 1.103 118 F CA 1.340 59.412 58.000 0.121 0.000 1.248 118 F CB -0.060 39.104 39.000 0.273 0.000 0.999 118 F HN -0.132 nan 8.300 nan 0.000 0.475 119 R N 0.250 120.769 120.500 0.031 0.000 2.096 119 R HA -0.188 4.152 4.340 -0.000 0.000 0.240 119 R C 1.868 178.098 176.300 -0.117 0.000 1.139 119 R CA 1.809 57.845 56.100 -0.106 0.000 0.952 119 R CB -0.794 29.513 30.300 0.011 0.000 0.854 119 R HN 0.326 nan 8.270 nan 0.000 0.436 120 D N 0.662 121.037 120.400 -0.042 0.000 2.117 120 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 120 D C 1.861 178.113 176.300 -0.080 0.000 0.982 120 D CA 0.798 54.778 54.000 -0.033 0.000 0.828 120 D CB -0.233 40.571 40.800 0.007 0.000 0.967 120 D HN 0.043 nan 8.370 nan 0.000 0.464 121 L N 0.666 121.829 121.223 -0.101 0.000 2.056 121 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 121 L C 2.202 178.912 176.870 -0.266 0.000 1.078 121 L CA 1.153 55.906 54.840 -0.145 0.000 0.749 121 L CB -0.450 41.568 42.059 -0.070 0.000 0.901 121 L HN -0.147 nan 8.230 nan 0.000 0.433 122 V N 0.018 119.707 119.914 -0.375 0.000 2.287 122 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 122 V C 2.780 178.711 176.094 -0.271 0.000 1.053 122 V CA 2.029 64.078 62.300 -0.419 0.000 1.027 122 V CB -0.657 30.776 31.823 -0.650 0.000 0.646 122 V HN 0.456 nan 8.190 nan 0.000 0.447 123 R N -0.597 119.802 120.500 -0.168 0.000 2.091 123 R HA -0.231 4.109 4.340 -0.000 0.000 0.238 123 R C 2.422 178.733 176.300 0.018 0.000 1.136 123 R CA 1.940 58.039 56.100 -0.001 0.000 0.959 123 R CB -0.357 29.973 30.300 0.051 0.000 0.856 123 R HN 0.603 nan 8.270 nan 0.000 0.437 124 Q N 0.595 120.340 119.800 -0.091 0.000 2.050 124 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 124 Q C 0.855 176.698 176.000 -0.262 0.000 0.980 124 Q CA 1.081 56.812 55.803 -0.120 0.000 0.840 124 Q CB 0.032 28.685 28.738 -0.143 0.000 0.898 124 Q HN 0.213 nan 8.270 nan 0.000 0.424 128 D N 4.197 124.642 120.400 0.074 0.000 2.339 128 D HA 0.111 4.751 4.640 -0.000 0.000 0.241 128 D C -1.316 175.032 176.300 0.079 0.000 1.183 128 D CA -1.755 52.311 54.000 0.110 0.000 0.859 128 D CB 1.948 42.870 40.800 0.204 0.000 1.067 128 D HN 0.081 nan 8.370 nan 0.000 0.484 129 P HA -0.078 nan 4.420 nan 0.000 0.225 129 P C 0.374 177.700 177.300 0.044 0.000 1.148 129 P CA 0.543 63.671 63.100 0.045 0.000 0.779 129 P CB 0.458 32.182 31.700 0.040 0.000 0.780 130 N N 0.243 118.979 118.700 0.059 0.000 2.370 130 N HA 0.069 4.809 4.740 -0.000 0.000 0.198 130 N C 0.499 176.042 175.510 0.056 0.000 1.156 130 N CA 0.253 53.331 53.050 0.047 0.000 0.839 130 N CB 0.607 39.116 38.487 0.035 0.000 0.989 130 N HN 0.211 nan 8.380 nan 0.000 0.468 131 V N -2.145 117.814 119.914 0.075 0.000 2.876 131 V HA 0.540 4.660 4.120 -0.000 0.000 0.312 131 V C -0.664 175.457 176.094 0.045 0.000 1.085 131 V CA -1.258 61.090 62.300 0.080 0.000 0.945 131 V CB 2.248 34.169 31.823 0.165 0.000 1.017 131 V HN -0.120 nan 8.190 nan 0.000 0.428 132 N N 1.845 120.566 118.700 0.035 0.000 2.498 132 N HA 0.739 5.479 4.740 -0.000 0.000 0.287 132 N C -0.867 174.649 175.510 0.009 0.000 1.097 132 N CA -0.214 52.845 53.050 0.016 0.000 0.973 132 N CB 2.016 40.510 38.487 0.013 0.000 1.153 132 N HN 0.714 nan 8.380 nan 0.000 0.472 133 V N 1.143 121.051 119.914 -0.010 0.000 2.888 133 V HA 0.371 4.491 4.120 -0.000 0.000 0.309 133 V C -0.369 175.707 176.094 -0.030 0.000 1.114 133 V CA -0.883 61.402 62.300 -0.025 0.000 0.940 133 V CB 2.378 34.171 31.823 -0.051 0.000 1.021 133 V HN 0.285 nan 8.190 nan 0.000 0.426 134 V N 3.078 122.973 119.914 -0.031 0.000 2.409 134 V HA 0.911 5.030 4.120 -0.000 0.000 0.291 134 V C 0.211 176.278 176.094 -0.045 0.000 1.020 134 V CA -0.138 62.142 62.300 -0.034 0.000 0.848 134 V CB 1.397 33.203 31.823 -0.027 0.000 0.990 134 V HN 1.124 nan 8.190 nan 0.000 0.430 135 A N 3.587 126.381 122.820 -0.044 0.000 2.515 135 A HA 0.975 5.295 4.320 -0.000 0.000 0.296 135 A C -0.159 177.410 177.584 -0.024 0.000 1.094 135 A CA -0.491 51.519 52.037 -0.045 0.000 0.718 135 A CB 2.163 21.128 19.000 -0.058 0.000 1.307 135 A HN 0.832 nan 8.150 nan 0.000 0.408 136 T N -0.773 113.778 114.554 -0.006 0.000 2.912 136 T HA 0.783 5.133 4.350 -0.000 0.000 0.288 136 T C -0.225 174.483 174.700 0.013 0.000 1.030 136 T CA -0.402 61.702 62.100 0.006 0.000 1.020 136 T CB 0.946 69.828 68.868 0.023 0.000 1.056 136 T HN 1.346 nan 8.240 nan 0.000 0.480 137 I N -1.426 119.148 120.570 0.006 0.000 2.865 137 I HA 0.711 4.881 4.170 -0.000 0.000 0.302 137 I C -3.035 173.083 176.117 0.002 0.000 1.140 137 I CA -3.352 57.952 61.300 0.006 0.000 1.021 137 I CB 2.486 40.486 38.000 -0.001 0.000 1.233 137 I HN 0.353 nan 8.210 nan 0.000 0.427 138 P HA 0.128 nan 4.420 nan 0.000 0.272 138 P C 0.449 177.748 177.300 -0.000 0.000 1.240 138 P CA -0.108 62.989 63.100 -0.004 0.000 0.791 138 P CB 1.305 32.997 31.700 -0.014 0.000 0.978 139 I N 0.009 120.579 120.570 0.001 0.000 2.928 139 I HA -0.019 4.150 4.170 -0.000 0.000 0.266 139 I C 1.105 177.223 176.117 0.002 0.000 1.234 139 I CA 0.729 62.030 61.300 0.002 0.000 1.483 139 I CB -0.250 37.752 38.000 0.003 0.000 1.097 139 I HN 0.229 nan 8.210 nan 0.000 0.455 140 R N 0.613 121.114 120.500 0.002 0.000 2.598 140 R HA 0.246 4.586 4.340 -0.000 0.000 0.279 140 R C -0.495 175.808 176.300 0.005 0.000 0.984 140 R CA -0.756 55.346 56.100 0.003 0.000 0.999 140 R CB 0.610 30.912 30.300 0.003 0.000 1.114 140 R HN -0.035 nan 8.270 nan 0.000 0.493 141 D N 2.619 123.022 120.400 0.005 0.000 2.551 141 D HA -0.001 4.639 4.640 -0.000 0.000 0.223 141 D C 1.276 177.583 176.300 0.011 0.000 1.144 141 D CA 0.188 54.194 54.000 0.009 0.000 1.025 141 D CB 0.662 41.464 40.800 0.004 0.000 1.085 141 D HN 0.352 nan 8.370 nan 0.000 0.506 142 V N -1.008 118.918 119.914 0.019 0.000 3.380 142 V HA 0.039 4.159 4.120 -0.000 0.000 0.268 142 V C 0.675 176.800 176.094 0.052 0.000 1.168 142 V CA 0.753 63.064 62.300 0.018 0.000 1.156 142 V CB -0.477 31.347 31.823 0.001 0.000 0.785 142 V HN 0.436 nan 8.190 nan 0.000 0.487 143 H N -0.691 118.346 119.070 -0.055 0.000 3.079 143 H HA 0.337 4.893 4.556 -0.000 0.000 0.356 143 H C -2.853 172.452 175.328 -0.039 0.000 1.221 143 H CA -0.922 55.089 56.048 -0.062 0.000 1.185 143 H CB 2.477 32.185 29.762 -0.089 0.000 1.882 143 H HN -0.127 nan 8.280 nan 0.000 0.543 144 P HA -0.140 nan 4.420 nan 0.000 0.218 144 P C 1.605 178.970 177.300 0.110 0.000 1.148 144 P CA 0.629 63.689 63.100 -0.067 0.000 0.822 144 P CB 0.334 31.937 31.700 -0.161 0.000 0.784 145 L N -0.798 120.644 121.223 0.364 0.000 2.141 145 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 145 L C 2.068 178.996 176.870 0.097 0.000 1.094 145 L CA 1.583 56.541 54.840 0.195 0.000 0.763 145 L CB -1.082 41.053 42.059 0.127 0.000 0.908 145 L HN -0.188 nan 8.230 nan 0.000 0.437 146 V N -0.187 119.794 119.914 0.112 0.000 2.295 146 V HA -0.320 3.800 4.120 -0.000 0.000 0.246 146 V C 2.648 178.762 176.094 0.033 0.000 1.049 146 V CA 2.095 64.424 62.300 0.048 0.000 1.024 146 V CB -0.671 31.180 31.823 0.046 0.000 0.648 146 V HN 0.494 nan 8.190 nan 0.000 0.447 147 K N -0.054 120.370 120.400 0.040 0.000 2.057 147 K HA -0.264 4.056 4.320 -0.000 0.000 0.207 147 K C 2.266 178.881 176.600 0.025 0.000 1.049 147 K CA 2.003 58.304 56.287 0.023 0.000 0.931 147 K CB -0.153 32.356 32.500 0.014 0.000 0.714 147 K HN 0.591 nan 8.250 nan 0.000 0.440 148 E N 0.259 120.483 120.200 0.040 0.000 2.085 148 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 148 E C 1.836 178.458 176.600 0.036 0.000 0.994 148 E CA 1.269 57.703 56.400 0.057 0.000 0.801 148 E CB 0.079 29.832 29.700 0.089 0.000 0.743 148 E HN 0.216 nan 8.360 nan 0.000 0.453 149 I N 0.990 121.560 120.570 0.001 0.000 2.353 149 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 149 I C 2.561 178.661 176.117 -0.028 0.000 1.119 149 I CA 1.082 62.356 61.300 -0.044 0.000 1.417 149 I CB -1.255 36.707 38.000 -0.064 0.000 1.078 149 I HN 0.185 nan 8.210 nan 0.000 0.421 150 R N 1.673 122.168 120.500 -0.009 0.000 2.105 150 R HA -0.165 4.175 4.340 -0.000 0.000 0.239 150 R C 2.016 178.313 176.300 -0.004 0.000 1.135 150 R CA 1.431 57.527 56.100 -0.007 0.000 0.967 150 R CB -0.057 30.243 30.300 0.000 0.000 0.861 150 R HN 0.422 nan 8.270 nan 0.000 0.442 151 R N 0.522 121.025 120.500 0.005 0.000 2.388 151 R HA 0.091 4.431 4.340 -0.000 0.000 0.247 151 R C -0.097 176.213 176.300 0.017 0.000 0.931 151 R CA -0.380 55.726 56.100 0.011 0.000 1.082 151 R CB -0.194 30.115 30.300 0.015 0.000 1.135 151 R HN 0.002 nan 8.270 nan 0.000 0.525 152 L N 3.420 124.645 121.223 0.004 0.000 2.615 152 L HA 0.144 4.483 4.340 -0.000 0.000 0.271 152 L C -2.240 174.635 176.870 0.007 0.000 1.183 152 L CA -1.556 53.284 54.840 0.001 0.000 0.933 152 L CB 0.249 42.269 42.059 -0.066 0.000 1.199 152 L HN 0.082 nan 8.230 nan 0.000 0.487 153 P HA 0.219 nan 4.420 nan 0.000 0.265 153 P C 0.695 178.001 177.300 0.011 0.000 1.193 153 P CA 0.861 63.973 63.100 0.021 0.000 0.765 153 P CB 0.699 32.418 31.700 0.032 0.000 0.823 154 G N 1.381 110.184 108.800 0.005 0.000 2.234 154 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.260 154 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.260 154 G C 0.507 175.403 174.900 -0.006 0.000 0.987 154 G CA 0.090 45.191 45.100 0.001 0.000 0.625 154 G HN 0.870 nan 8.290 nan 0.000 0.532 155 A N -0.291 122.522 122.820 -0.012 0.000 2.366 155 A HA 0.671 4.991 4.320 -0.000 0.000 0.249 155 A C 0.539 178.114 177.584 -0.015 0.000 1.084 155 A CA 0.417 52.441 52.037 -0.020 0.000 0.794 155 A CB 0.952 19.933 19.000 -0.032 0.000 1.034 155 A HN 1.131 nan 8.150 nan 0.000 0.491 156 V N 2.234 122.138 119.914 -0.017 0.000 2.364 156 V HA 0.294 4.413 4.120 -0.000 0.000 0.272 156 V C -0.317 175.767 176.094 -0.016 0.000 1.036 156 V CA -0.195 62.097 62.300 -0.014 0.000 0.880 156 V CB 0.674 32.489 31.823 -0.014 0.000 0.991 156 V HN 0.683 nan 8.190 nan 0.000 0.460 157 L N 7.703 128.918 121.223 -0.013 0.000 2.280 157 L HA 0.640 4.980 4.340 -0.000 0.000 0.287 157 L C -0.559 176.305 176.870 -0.010 0.000 1.023 157 L CA 0.245 55.077 54.840 -0.013 0.000 0.819 157 L CB 1.045 43.097 42.059 -0.011 0.000 1.212 157 L HN 0.532 nan 8.230 nan 0.000 0.420 158 I N 4.407 124.970 120.570 -0.011 0.000 2.389 158 I HA 0.318 4.488 4.170 -0.000 0.000 0.288 158 I C -0.266 175.846 176.117 -0.008 0.000 0.999 158 I CA -0.464 60.830 61.300 -0.010 0.000 1.129 158 I CB 1.840 39.833 38.000 -0.012 0.000 1.288 158 I HN 0.604 nan 8.210 nan 0.000 0.444 159 E N 6.669 126.866 120.200 -0.006 0.000 2.001 159 E HA 0.243 4.593 4.350 -0.000 0.000 0.279 159 E C -1.023 175.574 176.600 -0.004 0.000 1.045 159 E CA -0.834 55.564 56.400 -0.004 0.000 0.833 159 E CB 0.879 30.578 29.700 -0.003 0.000 1.077 159 E HN 0.379 nan 8.360 nan 0.000 0.397 160 L N 5.119 126.340 121.223 -0.004 0.000 2.367 160 L HA 0.303 4.643 4.340 -0.000 0.000 0.275 160 L C -0.175 176.694 176.870 -0.002 0.000 1.129 160 L CA 0.569 55.407 54.840 -0.004 0.000 0.839 160 L CB 1.028 43.084 42.059 -0.005 0.000 1.133 160 L HN 0.663 nan 8.230 nan 0.000 0.453 161 T N 1.421 115.973 114.554 -0.003 0.000 2.865 161 T HA 0.559 4.909 4.350 -0.000 0.000 0.294 161 T C -2.284 172.415 174.700 -0.002 0.000 1.119 161 T CA -1.606 60.494 62.100 -0.001 0.000 1.007 161 T CB 1.551 70.418 68.868 -0.001 0.000 1.225 161 T HN 0.330 nan 8.240 nan 0.000 0.515 162 P HA 0.025 nan 4.420 nan 0.000 0.221 162 P C 0.781 178.079 177.300 -0.002 0.000 1.145 162 P CA 0.932 64.031 63.100 -0.001 0.000 0.795 162 P CB 0.066 31.766 31.700 0.001 0.000 0.775 163 E N -1.005 119.193 120.200 -0.002 0.000 2.385 163 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 163 E C 1.243 177.840 176.600 -0.004 0.000 1.013 163 E CA 0.565 56.964 56.400 -0.003 0.000 0.866 163 E CB -0.452 29.247 29.700 -0.002 0.000 0.832 163 E HN 0.395 nan 8.360 nan 0.000 0.500 164 N N -0.670 118.027 118.700 -0.005 0.000 2.181 164 N HA 0.030 4.770 4.740 -0.000 0.000 0.207 164 N C 1.273 176.777 175.510 -0.009 0.000 1.182 164 N CA -0.040 53.006 53.050 -0.007 0.000 0.893 164 N CB -0.079 38.405 38.487 -0.006 0.000 1.032 164 N HN -0.097 nan 8.380 nan 0.000 0.513 165 R N 0.750 121.244 120.500 -0.008 0.000 2.159 165 R HA -0.163 4.177 4.340 -0.000 0.000 0.252 165 R C 0.222 176.514 176.300 -0.014 0.000 1.144 165 R CA 2.404 58.497 56.100 -0.011 0.000 0.961 165 R CB -0.188 30.107 30.300 -0.009 0.000 0.877 165 R HN 0.220 nan 8.270 nan 0.000 0.444 166 D N -1.110 119.283 120.400 -0.012 0.000 2.339 166 D HA -0.023 4.617 4.640 -0.000 0.000 0.217 166 D C 1.113 177.406 176.300 -0.013 0.000 1.050 166 D CA 0.443 54.435 54.000 -0.013 0.000 0.856 166 D CB 0.941 41.735 40.800 -0.010 0.000 0.922 166 D HN 0.199 nan 8.370 nan 0.000 0.518 167 V N -0.008 119.899 119.914 -0.012 0.000 3.572 167 V HA 0.111 4.231 4.120 -0.000 0.000 0.260 167 V C 1.665 177.751 176.094 -0.012 0.000 1.324 167 V CA -0.018 62.276 62.300 -0.011 0.000 1.068 167 V CB 0.428 32.245 31.823 -0.009 0.000 0.837 167 V HN -0.102 nan 8.190 nan 0.000 0.450 168 I N 0.267 120.829 120.570 -0.014 0.000 2.493 168 I HA -0.084 4.086 4.170 -0.000 0.000 0.254 168 I C 1.984 178.091 176.117 -0.017 0.000 1.160 168 I CA 1.549 62.841 61.300 -0.014 0.000 1.445 168 I CB -0.107 37.885 38.000 -0.014 0.000 1.086 168 I HN 0.430 nan 8.210 nan 0.000 0.433 169 L N 0.578 121.789 121.223 -0.020 0.000 2.013 169 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 169 L C 2.339 179.197 176.870 -0.020 0.000 1.073 169 L CA 1.988 56.814 54.840 -0.024 0.000 0.753 169 L CB -0.887 41.155 42.059 -0.028 0.000 0.890 169 L HN 0.243 nan 8.230 nan 0.000 0.432 170 E N -0.200 119.990 120.200 -0.016 0.000 2.106 170 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 170 E C 1.915 178.508 176.600 -0.012 0.000 0.984 170 E CA 1.184 57.576 56.400 -0.014 0.000 0.806 170 E CB -0.437 29.256 29.700 -0.012 0.000 0.750 170 E HN 0.606 nan 8.360 nan 0.000 0.458 171 D N 0.816 121.209 120.400 -0.012 0.000 2.104 171 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 171 D C 2.190 178.483 176.300 -0.012 0.000 0.994 171 D CA 0.810 54.804 54.000 -0.011 0.000 0.830 171 D CB -0.354 40.440 40.800 -0.010 0.000 0.959 171 D HN 0.220 nan 8.370 nan 0.000 0.452 172 I N 0.592 121.154 120.570 -0.014 0.000 2.142 172 I HA -0.241 3.929 4.170 -0.000 0.000 0.240 172 I C 2.488 178.597 176.117 -0.014 0.000 1.078 172 I CA 0.798 62.089 61.300 -0.015 0.000 1.343 172 I CB -0.214 37.775 38.000 -0.020 0.000 1.046 172 I HN -0.035 nan 8.210 nan 0.000 0.405 173 L N -0.283 120.931 121.223 -0.015 0.000 2.131 173 L HA -0.200 4.139 4.340 -0.000 0.000 0.210 173 L C 2.727 179.591 176.870 -0.010 0.000 1.092 173 L CA 1.172 56.004 54.840 -0.013 0.000 0.759 173 L CB -0.565 41.485 42.059 -0.015 0.000 0.903 173 L HN 0.261 nan 8.230 nan 0.000 0.435 174 S N 0.260 115.955 115.700 -0.009 0.000 2.368 174 S HA -0.142 4.327 4.470 -0.000 0.000 0.225 174 S C 2.014 176.610 174.600 -0.006 0.000 1.030 174 S CA 1.129 59.324 58.200 -0.007 0.000 0.999 174 S CB -0.156 63.040 63.200 -0.007 0.000 0.844 174 S HN 0.300 nan 8.310 nan 0.000 0.459 175 L N 0.888 122.106 121.223 -0.007 0.000 2.046 175 L HA 0.041 4.381 4.340 -0.000 0.000 0.208 175 L C 0.905 177.772 176.870 -0.006 0.000 1.077 175 L CA 0.586 55.422 54.840 -0.006 0.000 0.747 175 L CB -0.418 41.637 42.059 -0.008 0.000 0.896 175 L HN 0.285 nan 8.230 nan 0.000 0.432 176 L N -0.190 121.029 121.223 -0.007 0.000 2.472 176 L HA 0.049 4.389 4.340 -0.000 0.000 0.260 176 L C 0.702 177.571 176.870 -0.003 0.000 1.209 176 L CA -0.150 54.687 54.840 -0.005 0.000 0.817 176 L CB 0.231 42.286 42.059 -0.006 0.000 1.106 176 L HN 0.049 nan 8.230 nan 0.000 0.479 177 E N 1.070 121.269 120.200 -0.001 0.000 2.392 177 E HA 0.037 4.387 4.350 -0.000 0.000 0.264 177 E C -0.005 176.594 176.600 -0.001 0.000 1.024 177 E CA -0.702 55.698 56.400 -0.001 0.000 0.903 177 E CB 0.680 30.380 29.700 0.001 0.000 0.963 177 E HN 0.283 nan 8.360 nan 0.000 0.432 178 R N 0.000 120.499 120.500 -0.002 0.000 2.786 178 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 178 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 178 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 178 R HN 0.000 nan 8.270 nan 0.000 0.535