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 1gt7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQNITQSWFV QGMIKATTDA WLKGWDERNG GNLTLRLDDA DIAPYHDNFH DATA SEQUENCE QQPRYIPLSQ PMPLLANTPF IVTGSGKFFR NVQLDPAANL GIVKVDSDGA DATA SEQUENCE GYHILWGLTN EAVPTSELPA HFLSHCERIK ATNGKDRVIM HCHATNLIAL DATA SEQUENCE TYVLENDTAV FTRQLWEGST ECLVVFPDGV GILPWMVPGT DEIGQATAQE DATA SEQUENCE MQKHSLVLWP FHGVFGSGPT LDETFGLIDT AEKSAQVLVK VYSMGGMKQT DATA SEQUENCE ISREELIALG KRFGVTPLAS ALAL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 1 M CB 0.000 32.560 32.600 -0.066 0.000 1.302 2 Q N 3.029 122.830 119.800 0.003 0.000 2.315 2 Q HA 0.081 4.421 4.340 -0.000 0.000 0.289 2 Q C -0.597 175.466 176.000 0.106 0.000 1.044 2 Q CA 0.237 56.069 55.803 0.048 0.000 0.920 2 Q CB 0.545 29.323 28.738 0.066 0.000 1.214 2 Q HN 0.753 nan 8.270 nan 0.000 0.392 3 N N 3.873 122.608 118.700 0.058 0.000 2.492 3 N HA -0.066 4.674 4.740 -0.000 0.000 0.260 3 N C 1.013 176.472 175.510 -0.084 0.000 1.215 3 N CA 0.163 53.228 53.050 0.026 0.000 0.923 3 N CB 0.587 39.076 38.487 0.004 0.000 1.092 3 N HN 0.835 nan 8.380 nan 0.000 0.448 4 I N 2.651 123.071 120.570 -0.249 0.000 2.399 4 I HA -0.329 3.841 4.170 -0.000 0.000 0.254 4 I C 2.057 177.679 176.117 -0.825 0.000 1.146 4 I CA 1.569 62.358 61.300 -0.852 0.000 1.412 4 I CB -0.128 37.300 38.000 -0.953 0.000 1.076 4 I HN 0.751 nan 8.210 nan 0.000 0.432 5 T N -1.781 112.494 114.554 -0.464 0.000 2.897 5 T HA -0.192 4.157 4.350 -0.000 0.000 0.271 5 T C 1.571 176.083 174.700 -0.314 0.000 1.084 5 T CA 0.951 62.863 62.100 -0.312 0.000 1.123 5 T CB -0.226 68.601 68.868 -0.069 0.000 0.865 5 T HN 0.376 nan 8.240 nan 0.000 0.496 6 Q N 1.779 121.403 119.800 -0.292 0.000 2.360 6 Q HA 0.245 4.585 4.340 -0.000 0.000 0.202 6 Q C 1.221 177.056 176.000 -0.275 0.000 0.915 6 Q CA 0.162 55.841 55.803 -0.207 0.000 0.943 6 Q CB 0.219 28.903 28.738 -0.090 0.000 1.064 6 Q HN 0.822 nan 8.270 nan 0.000 0.511 7 S N 0.342 115.706 115.700 -0.561 0.000 2.580 7 S HA 0.026 4.496 4.470 -0.000 0.000 0.266 7 S C 1.208 175.450 174.600 -0.596 0.000 1.354 7 S CA -0.626 57.139 58.200 -0.725 0.000 1.008 7 S CB 0.401 62.564 63.200 -1.728 0.000 0.898 7 S HN 0.567 nan 8.310 nan 0.000 0.555 8 W N 2.186 123.251 121.300 -0.391 0.000 2.363 8 W HA -0.163 4.497 4.660 -0.000 0.000 0.296 8 W C 1.425 177.833 176.519 -0.185 0.000 1.212 8 W CA 1.096 58.332 57.345 -0.181 0.000 1.260 8 W CB -1.093 28.369 29.460 0.004 0.000 1.131 8 W HN 0.816 nan 8.180 nan 0.000 0.530 9 F N 0.842 120.143 119.950 -1.082 0.000 2.234 9 F HA 0.041 4.568 4.527 -0.000 0.000 0.296 9 F C 2.199 177.704 175.800 -0.493 0.000 1.089 9 F CA 1.010 58.357 58.000 -1.088 0.000 1.343 9 F CB -1.620 36.475 39.000 -1.507 0.000 1.040 9 F HN -0.246 nan 8.300 nan 0.000 0.498 10 V N 0.713 120.111 119.914 -0.859 0.000 2.358 10 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 10 V C 2.607 178.546 176.094 -0.259 0.000 1.047 10 V CA 1.704 63.745 62.300 -0.431 0.000 1.035 10 V CB -0.724 30.790 31.823 -0.515 0.000 0.658 10 V HN 0.352 nan 8.190 nan 0.000 0.452 11 Q N 0.342 119.982 119.800 -0.267 0.000 2.124 11 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 11 Q C 2.408 178.373 176.000 -0.058 0.000 0.977 11 Q CA 1.897 57.623 55.803 -0.129 0.000 0.850 11 Q CB -0.820 27.861 28.738 -0.094 0.000 0.901 11 Q HN 0.675 nan 8.270 nan 0.000 0.429 12 G N 0.429 109.222 108.800 -0.012 0.000 2.408 12 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 12 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 12 G C 1.459 176.368 174.900 0.016 0.000 1.150 12 G CA 0.542 45.680 45.100 0.062 0.000 0.776 12 G HN 0.166 nan 8.290 nan 0.000 0.542 13 M N 0.334 119.923 119.600 -0.018 0.000 2.117 13 M HA 0.070 4.550 4.480 -0.000 0.000 0.262 13 M C 2.632 178.884 176.300 -0.080 0.000 1.065 13 M CA 0.938 56.216 55.300 -0.037 0.000 1.114 13 M CB -0.876 31.708 32.600 -0.028 0.000 1.361 13 M HN 0.230 nan 8.290 nan 0.000 0.408 14 I N -0.074 120.453 120.570 -0.072 0.000 2.226 14 I HA -0.332 3.838 4.170 -0.000 0.000 0.245 14 I C 2.633 178.709 176.117 -0.067 0.000 1.100 14 I CA 1.291 62.548 61.300 -0.072 0.000 1.374 14 I CB -0.462 37.503 38.000 -0.059 0.000 1.057 14 I HN 0.340 nan 8.210 nan 0.000 0.413 15 K N 1.264 121.627 120.400 -0.062 0.000 2.026 15 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 15 K C 2.220 178.753 176.600 -0.112 0.000 1.048 15 K CA 1.577 57.817 56.287 -0.078 0.000 0.929 15 K CB -0.102 32.354 32.500 -0.074 0.000 0.713 15 K HN 0.283 nan 8.250 nan 0.000 0.439 16 A N 0.817 123.585 122.820 -0.086 0.000 1.873 16 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 16 A C 2.224 179.824 177.584 0.028 0.000 1.186 16 A CA 2.310 54.323 52.037 -0.040 0.000 0.616 16 A CB -1.207 17.837 19.000 0.072 0.000 0.823 16 A HN 0.634 nan 8.150 nan 0.000 0.442 17 T N -2.902 111.566 114.554 -0.143 0.000 2.821 17 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 17 T C 1.776 176.514 174.700 0.063 0.000 1.046 17 T CA 2.016 63.919 62.100 -0.328 0.000 1.139 17 T CB -1.010 67.379 68.868 -0.799 0.000 0.871 17 T HN 0.334 nan 8.240 nan 0.000 0.454 18 T N 1.902 116.482 114.554 0.043 0.000 2.821 18 T HA -0.069 4.280 4.350 -0.000 0.000 0.267 18 T C 1.671 176.469 174.700 0.165 0.000 1.046 18 T CA 1.355 63.541 62.100 0.143 0.000 1.139 18 T CB -0.510 68.395 68.868 0.061 0.000 0.871 18 T HN 0.379 nan 8.240 nan 0.000 0.454 19 D N 1.439 121.867 120.400 0.045 0.000 2.117 19 D HA 0.014 4.654 4.640 -0.000 0.000 0.197 19 D C 2.369 178.732 176.300 0.105 0.000 0.987 19 D CA 1.232 55.215 54.000 -0.028 0.000 0.829 19 D CB -0.485 40.096 40.800 -0.365 0.000 0.961 19 D HN 0.392 nan 8.370 nan 0.000 0.460 20 A N 0.971 123.998 122.820 0.346 0.000 1.933 20 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 20 A C 2.138 179.823 177.584 0.168 0.000 1.175 20 A CA 1.231 53.459 52.037 0.320 0.000 0.628 20 A CB -1.169 18.250 19.000 0.699 0.000 0.814 20 A HN 0.524 nan 8.150 nan 0.000 0.444 21 W N 0.867 122.260 121.300 0.155 0.000 2.355 21 W HA -0.182 4.478 4.660 -0.000 0.000 0.309 21 W C 1.463 177.959 176.519 -0.037 0.000 1.206 21 W CA 1.676 59.069 57.345 0.080 0.000 1.284 21 W CB -0.484 29.051 29.460 0.125 0.000 1.145 21 W HN 0.287 nan 8.180 nan 0.000 0.502 22 L N 1.285 122.344 121.223 -0.274 0.000 2.127 22 L HA -0.241 4.099 4.340 -0.000 0.000 0.211 22 L C 2.597 179.182 176.870 -0.476 0.000 1.089 22 L CA 1.244 55.830 54.840 -0.424 0.000 0.757 22 L CB -0.814 41.148 42.059 -0.162 0.000 0.899 22 L HN -0.166 nan 8.230 nan 0.000 0.434 23 K N 0.199 120.267 120.400 -0.554 0.000 2.365 23 K HA 0.031 4.351 4.320 -0.000 0.000 0.199 23 K C 1.345 177.572 176.600 -0.622 0.000 1.045 23 K CA 0.922 56.737 56.287 -0.787 0.000 0.962 23 K CB -0.136 31.278 32.500 -1.810 0.000 0.759 23 K HN 0.418 nan 8.250 nan 0.000 0.469 24 G N 0.596 109.091 108.800 -0.510 0.000 2.149 24 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.235 24 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.235 24 G C 0.160 175.075 174.900 0.026 0.000 1.018 24 G CA 0.078 44.999 45.100 -0.298 0.000 0.728 24 G HN 0.211 nan 8.290 nan 0.000 0.508 25 W N 0.581 121.820 121.300 -0.101 0.000 3.278 25 W HA 0.391 5.050 4.660 -0.000 0.000 0.308 25 W C 0.339 176.758 176.519 -0.166 0.000 1.253 25 W CA -0.164 57.124 57.345 -0.095 0.000 1.759 25 W CB 0.215 29.613 29.460 -0.104 0.000 1.093 25 W HN 0.302 nan 8.180 nan 0.000 0.648 26 D N 1.531 121.962 120.400 0.052 0.000 2.968 26 D HA -0.021 4.619 4.640 -0.000 0.000 0.301 26 D C 0.240 176.552 176.300 0.019 0.000 1.226 26 D CA 0.065 53.971 54.000 -0.156 0.000 0.746 26 D CB 0.999 41.574 40.800 -0.376 0.000 1.278 26 D HN 0.065 nan 8.370 nan 0.000 0.544 27 E N 1.010 121.224 120.200 0.024 0.000 2.418 27 E HA 0.075 4.424 4.350 -0.000 0.000 0.261 27 E C 0.866 177.351 176.600 -0.192 0.000 1.070 27 E CA -0.089 56.343 56.400 0.053 0.000 0.931 27 E CB 1.824 31.551 29.700 0.045 0.000 0.954 27 E HN 0.245 nan 8.360 nan 0.000 0.439 28 R N 1.254 121.499 120.500 -0.426 0.000 3.682 28 R HA -0.310 4.030 4.340 -0.000 0.000 0.519 28 R C 1.081 176.756 176.300 -1.042 0.000 0.241 28 R CA 2.445 57.943 56.100 -1.003 0.000 1.619 28 R CB -1.285 28.753 30.300 -0.436 0.000 0.923 28 R HN 0.952 nan 8.270 nan 0.000 0.598 29 N N 0.942 119.349 118.700 -0.488 0.000 2.235 29 N HA 0.080 4.820 4.740 -0.000 0.000 0.209 29 N C 0.161 175.549 175.510 -0.203 0.000 1.122 29 N CA 0.623 53.570 53.050 -0.171 0.000 0.845 29 N CB 0.550 39.080 38.487 0.072 0.000 1.004 29 N HN 0.534 nan 8.380 nan 0.000 0.499 30 G N 0.059 108.662 108.800 -0.328 0.000 2.305 30 G HA2 0.414 4.374 3.960 -0.000 0.000 0.243 30 G HA3 0.414 4.374 3.960 -0.000 0.000 0.243 30 G C 0.602 174.949 174.900 -0.922 0.000 1.288 30 G CA 0.504 45.237 45.100 -0.610 0.000 0.901 30 G HN 0.591 nan 8.290 nan 0.000 0.516 31 G N 1.688 109.979 108.800 -0.847 0.000 2.707 31 G HA2 0.306 4.265 3.960 -0.000 0.000 0.686 31 G HA3 0.306 4.265 3.960 -0.000 0.000 0.686 31 G C -0.699 174.096 174.900 -0.175 0.000 1.315 31 G CA -0.235 44.422 45.100 -0.738 0.000 0.832 31 G HN 2.037 nan 8.290 nan 0.000 0.573 32 N N -1.342 117.441 118.700 0.139 0.000 2.815 32 N HA 0.676 5.416 4.740 -0.000 0.000 0.253 32 N C -1.280 174.404 175.510 0.289 0.000 1.202 32 N CA -0.928 52.294 53.050 0.287 0.000 0.925 32 N CB 1.748 40.325 38.487 0.150 0.000 1.622 32 N HN 0.892 nan 8.380 nan 0.000 0.497 33 L N 0.711 122.027 121.223 0.155 0.000 2.431 33 L HA 0.826 5.166 4.340 -0.000 0.000 0.266 33 L C -1.162 175.741 176.870 0.056 0.000 0.978 33 L CA -0.457 54.479 54.840 0.161 0.000 0.822 33 L CB 2.166 44.284 42.059 0.098 0.000 1.310 33 L HN 1.015 nan 8.230 nan 0.000 0.409 34 T N 1.884 116.571 114.554 0.221 0.000 2.921 34 T HA 0.582 4.932 4.350 -0.000 0.000 0.297 34 T C -1.146 173.845 174.700 0.485 0.000 1.013 34 T CA -0.648 61.627 62.100 0.292 0.000 0.990 34 T CB 1.874 70.926 68.868 0.306 0.000 1.023 34 T HN 0.400 nan 8.240 nan 0.000 0.447 35 L N 2.223 123.675 121.223 0.381 0.000 2.356 35 L HA 0.700 5.040 4.340 -0.000 0.000 0.277 35 L C -0.017 176.970 176.870 0.195 0.000 0.996 35 L CA -0.859 54.175 54.840 0.324 0.000 0.822 35 L CB 1.878 44.064 42.059 0.211 0.000 1.256 35 L HN 0.886 nan 8.230 nan 0.000 0.413 36 R N 4.358 124.884 120.500 0.043 0.000 2.438 36 R HA 0.609 4.949 4.340 -0.000 0.000 0.287 36 R C -1.152 174.962 176.300 -0.311 0.000 1.077 36 R CA -0.163 55.624 56.100 -0.521 0.000 1.034 36 R CB 0.478 30.475 30.300 -0.506 0.000 0.993 36 R HN 0.838 nan 8.270 nan 0.000 0.459 37 L N 1.873 122.843 121.223 -0.421 0.000 2.267 37 L HA 0.513 4.853 4.340 -0.000 0.000 0.264 37 L C -0.418 176.323 176.870 -0.215 0.000 1.021 37 L CA -1.210 53.479 54.840 -0.253 0.000 0.861 37 L CB 1.757 43.577 42.059 -0.398 0.000 1.443 37 L HN 0.626 nan 8.230 nan 0.000 0.475 38 D N -1.055 119.280 120.400 -0.108 0.000 2.392 38 D HA 0.163 4.803 4.640 -0.000 0.000 0.246 38 D C 0.093 176.365 176.300 -0.047 0.000 1.013 38 D CA -0.465 53.496 54.000 -0.064 0.000 0.993 38 D CB 1.472 42.276 40.800 0.007 0.000 1.219 38 D HN 0.384 nan 8.370 nan 0.000 0.538 39 D N 0.369 120.762 120.400 -0.012 0.000 2.144 39 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 39 D C 1.728 178.072 176.300 0.074 0.000 0.984 39 D CA 1.070 55.091 54.000 0.035 0.000 0.834 39 D CB 0.034 40.859 40.800 0.043 0.000 0.955 39 D HN 0.417 nan 8.370 nan 0.000 0.465 40 A N 1.519 124.381 122.820 0.070 0.000 1.908 40 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 40 A C 1.842 179.524 177.584 0.162 0.000 1.181 40 A CA 1.754 53.850 52.037 0.098 0.000 0.627 40 A CB -0.402 18.646 19.000 0.080 0.000 0.818 40 A HN 0.075 nan 8.150 nan 0.000 0.445 41 D N 0.144 120.649 120.400 0.174 0.000 2.123 41 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 41 D C 1.827 178.294 176.300 0.279 0.000 0.992 41 D CA 1.969 56.133 54.000 0.273 0.000 0.833 41 D CB -0.361 40.478 40.800 0.065 0.000 0.954 41 D HN 0.773 nan 8.370 nan 0.000 0.455 42 I N -2.593 118.067 120.570 0.149 0.000 3.783 42 I HA 0.283 4.453 4.170 -0.000 0.000 0.310 42 I C 2.160 178.507 176.117 0.384 0.000 1.274 42 I CA 0.046 61.536 61.300 0.316 0.000 1.294 42 I CB 0.060 38.177 38.000 0.194 0.000 1.051 42 I HN -0.222 nan 8.210 nan 0.000 0.435 43 A N 2.792 125.776 122.820 0.273 0.000 1.892 43 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 43 A C 0.311 177.940 177.584 0.074 0.000 1.188 43 A CA 2.050 54.214 52.037 0.213 0.000 0.631 43 A CB -2.108 16.951 19.000 0.100 0.000 0.822 43 A HN 0.426 nan 8.150 nan 0.000 0.447 44 P HA -0.112 nan 4.420 nan 0.000 0.222 44 P C 0.115 177.119 177.300 -0.495 0.000 1.147 44 P CA 0.969 63.846 63.100 -0.372 0.000 0.790 44 P CB -0.161 31.144 31.700 -0.659 0.000 0.780 45 Y N -3.187 117.074 120.300 -0.065 0.000 2.625 45 Y HA 0.136 4.686 4.550 -0.000 0.000 0.285 45 Y C 1.753 177.235 175.900 -0.695 0.000 1.168 45 Y CA -0.224 57.718 58.100 -0.263 0.000 1.250 45 Y CB -0.793 37.563 38.460 -0.173 0.000 1.130 45 Y HN 0.030 nan 8.280 nan 0.000 0.526 46 H N -0.052 118.589 119.070 -0.715 0.000 2.426 46 H HA -0.170 4.386 4.556 -0.000 0.000 0.298 46 H C 1.381 176.433 175.328 -0.461 0.000 1.107 46 H CA 1.839 57.382 56.048 -0.842 0.000 1.298 46 H CB -0.076 29.485 29.762 -0.334 0.000 1.377 46 H HN 0.312 nan 8.280 nan 0.000 0.519 47 D N -0.278 120.034 120.400 -0.146 0.000 2.265 47 D HA -0.114 4.526 4.640 -0.000 0.000 0.208 47 D C 0.923 177.211 176.300 -0.021 0.000 0.977 47 D CA 1.057 55.027 54.000 -0.049 0.000 0.871 47 D CB -0.332 40.453 40.800 -0.023 0.000 0.925 47 D HN 0.539 nan 8.370 nan 0.000 0.485 48 N N -0.914 117.738 118.700 -0.080 0.000 2.280 48 N HA 0.033 4.773 4.740 -0.000 0.000 0.192 48 N C -0.468 175.224 175.510 0.303 0.000 1.109 48 N CA -0.306 52.805 53.050 0.102 0.000 0.855 48 N CB 0.346 38.879 38.487 0.078 0.000 0.974 48 N HN -0.059 nan 8.380 nan 0.000 0.482 49 F N 1.692 121.671 119.950 0.049 0.000 2.467 49 F HA 0.164 4.691 4.527 -0.000 0.000 0.362 49 F C 1.112 176.939 175.800 0.044 0.000 1.090 49 F CA -1.304 56.704 58.000 0.013 0.000 1.202 49 F CB -0.380 38.580 39.000 -0.066 0.000 1.113 49 F HN 0.053 nan 8.300 nan 0.000 0.541 50 H N 2.799 122.045 119.070 0.293 0.000 2.972 50 H HA -0.017 4.538 4.556 -0.000 0.000 0.343 50 H C 1.180 176.596 175.328 0.145 0.000 1.054 50 H CA -0.060 56.087 56.048 0.166 0.000 1.412 50 H CB 0.871 30.694 29.762 0.101 0.000 1.385 50 H HN 0.446 nan 8.280 nan 0.000 0.600 51 Q N 1.761 121.713 119.800 0.253 0.000 2.084 51 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 51 Q C 0.599 176.677 176.000 0.130 0.000 0.978 51 Q CA 1.223 57.124 55.803 0.163 0.000 0.844 51 Q CB 0.002 28.813 28.738 0.122 0.000 0.898 51 Q HN 0.673 nan 8.270 nan 0.000 0.426 52 Q N 0.588 120.462 119.800 0.123 0.000 2.824 52 Q HA 0.343 4.683 4.340 -0.000 0.000 0.371 52 Q C -2.483 173.584 176.000 0.112 0.000 1.071 52 Q CA -2.363 53.494 55.803 0.091 0.000 1.064 52 Q CB -0.274 28.498 28.738 0.056 0.000 1.332 52 Q HN -0.063 nan 8.270 nan 0.000 0.445 53 P HA -0.081 nan 4.420 nan 0.000 0.257 53 P C -0.315 177.139 177.300 0.256 0.000 1.162 53 P CA 0.388 63.614 63.100 0.211 0.000 0.762 53 P CB 0.424 32.234 31.700 0.182 0.000 0.753 54 R N 2.444 123.041 120.500 0.162 0.000 2.570 54 R HA 0.118 4.458 4.340 -0.000 0.000 0.277 54 R C -0.026 176.339 176.300 0.108 0.000 1.039 54 R CA 0.149 56.312 56.100 0.106 0.000 1.065 54 R CB -0.002 30.311 30.300 0.022 0.000 0.964 54 R HN 0.480 nan 8.270 nan 0.000 0.428 55 Y N 3.996 124.239 120.300 -0.096 0.000 2.341 55 Y HA 0.476 5.025 4.550 -0.000 0.000 0.337 55 Y C -0.710 174.979 175.900 -0.352 0.000 1.014 55 Y CA -0.808 57.086 58.100 -0.342 0.000 1.111 55 Y CB 0.837 39.081 38.460 -0.360 0.000 1.194 55 Y HN 0.419 nan 8.280 nan 0.000 0.462 56 I N 9.033 128.827 120.570 -1.294 0.000 2.499 56 I HA 0.349 4.519 4.170 -0.000 0.000 0.288 56 I C -2.486 172.853 176.117 -1.296 0.000 1.048 56 I CA -2.345 58.321 61.300 -1.055 0.000 1.062 56 I CB 2.402 39.898 38.000 -0.840 0.000 1.238 56 I HN 0.484 nan 8.210 nan 0.000 0.426 57 P HA 0.108 nan 4.420 nan 0.000 0.271 57 P C -0.719 176.429 177.300 -0.253 0.000 1.216 57 P CA -0.446 62.419 63.100 -0.392 0.000 0.776 57 P CB 1.149 32.782 31.700 -0.112 0.000 0.881 58 L N 2.833 123.992 121.223 -0.106 0.000 2.417 58 L HA 0.034 4.373 4.340 -0.000 0.000 0.268 58 L C 2.063 178.951 176.870 0.030 0.000 1.158 58 L CA 0.714 55.583 54.840 0.048 0.000 0.819 58 L CB 0.086 42.225 42.059 0.134 0.000 1.112 58 L HN 0.533 nan 8.230 nan 0.000 0.458 59 S N 2.012 117.736 115.700 0.041 0.000 2.392 59 S HA -0.182 4.288 4.470 -0.000 0.000 0.232 59 S C 0.452 175.068 174.600 0.026 0.000 1.041 59 S CA 1.264 59.477 58.200 0.021 0.000 1.026 59 S CB -0.348 62.863 63.200 0.017 0.000 0.845 59 S HN 0.739 nan 8.310 nan 0.000 0.465 60 Q N -0.111 119.717 119.800 0.047 0.000 2.386 60 Q HA 0.543 4.883 4.340 -0.000 0.000 0.274 60 Q C -3.562 172.476 176.000 0.064 0.000 1.011 60 Q CA -2.253 53.577 55.803 0.045 0.000 0.867 60 Q CB 1.126 29.885 28.738 0.035 0.000 1.409 60 Q HN -0.034 nan 8.270 nan 0.000 0.395 61 P HA 0.003 nan 4.420 nan 0.000 0.264 61 P C -0.928 176.413 177.300 0.069 0.000 1.179 61 P CA 0.590 63.728 63.100 0.064 0.000 0.763 61 P CB 0.277 32.007 31.700 0.050 0.000 0.806 62 M N 4.804 124.449 119.600 0.076 0.000 2.400 62 M HA 0.170 4.650 4.480 -0.000 0.000 0.241 62 M C -1.726 174.606 176.300 0.054 0.000 1.158 62 M CA -1.381 53.960 55.300 0.068 0.000 0.613 62 M CB 2.145 34.796 32.600 0.084 0.000 1.615 62 M HN 0.231 nan 8.290 nan 0.000 0.371 63 P HA -0.189 nan 4.420 nan 0.000 0.218 63 P C 1.271 178.592 177.300 0.034 0.000 1.146 63 P CA 1.076 64.201 63.100 0.042 0.000 0.813 63 P CB 0.288 32.010 31.700 0.037 0.000 0.778 64 L N -1.012 120.231 121.223 0.034 0.000 2.353 64 L HA -0.030 4.310 4.340 -0.000 0.000 0.220 64 L C 1.959 178.843 176.870 0.022 0.000 1.133 64 L CA 1.479 56.337 54.840 0.029 0.000 0.798 64 L CB -0.804 41.276 42.059 0.035 0.000 0.922 64 L HN -0.128 nan 8.230 nan 0.000 0.445 65 L N -0.220 121.015 121.223 0.019 0.000 2.700 65 L HA 0.365 4.705 4.340 -0.000 0.000 0.234 65 L C 1.045 177.922 176.870 0.011 0.000 1.156 65 L CA -0.247 54.595 54.840 0.003 0.000 0.946 65 L CB -0.500 41.534 42.059 -0.042 0.000 1.216 65 L HN 0.191 nan 8.230 nan 0.000 0.493 66 A N 0.617 123.452 122.820 0.026 0.000 2.565 66 A HA 0.028 4.348 4.320 -0.000 0.000 0.237 66 A C 0.982 178.584 177.584 0.031 0.000 1.053 66 A CA 0.198 52.260 52.037 0.042 0.000 0.755 66 A CB -0.100 18.925 19.000 0.043 0.000 0.980 66 A HN 0.638 nan 8.150 nan 0.000 0.506 67 N N -0.120 118.611 118.700 0.053 0.000 2.753 67 N HA -0.140 4.600 4.740 -0.000 0.000 0.251 67 N C -0.274 175.235 175.510 -0.002 0.000 1.097 67 N CA 1.755 54.830 53.050 0.040 0.000 0.786 67 N CB -1.667 36.838 38.487 0.030 0.000 1.137 67 N HN 0.737 nan 8.380 nan 0.000 0.566 68 T N 2.145 116.684 114.554 -0.025 0.000 2.767 68 T HA 0.428 4.778 4.350 -0.000 0.000 0.288 68 T C -2.248 172.369 174.700 -0.138 0.000 0.963 68 T CA -1.009 61.004 62.100 -0.145 0.000 1.019 68 T CB 2.596 71.321 68.868 -0.239 0.000 0.923 68 T HN 0.011 nan 8.240 nan 0.000 0.468 69 P HA 0.646 nan 4.420 nan 0.000 0.290 69 P C -1.281 175.822 177.300 -0.328 0.000 1.275 69 P CA -0.665 62.341 63.100 -0.157 0.000 0.841 69 P CB 0.873 32.474 31.700 -0.164 0.000 1.042 70 F N 0.591 120.459 119.950 -0.137 0.000 2.613 70 F HA 0.512 5.039 4.527 -0.000 0.000 0.310 70 F C -0.015 175.735 175.800 -0.085 0.000 1.085 70 F CA -0.943 56.988 58.000 -0.116 0.000 0.945 70 F CB 1.909 40.883 39.000 -0.043 0.000 1.298 70 F HN 0.136 nan 8.300 nan 0.000 0.455 71 I N 3.867 124.521 120.570 0.141 0.000 2.378 71 I HA 0.740 4.910 4.170 -0.000 0.000 0.291 71 I C -1.270 174.923 176.117 0.127 0.000 0.992 71 I CA -0.750 60.619 61.300 0.116 0.000 1.154 71 I CB 0.964 39.020 38.000 0.094 0.000 1.315 71 I HN 0.483 nan 8.210 nan 0.000 0.448 72 V N 3.023 122.982 119.914 0.075 0.000 3.001 72 V HA 0.713 4.833 4.120 -0.000 0.000 0.314 72 V C -0.041 176.043 176.094 -0.017 0.000 1.099 72 V CA -0.355 61.941 62.300 -0.007 0.000 0.989 72 V CB 1.577 33.330 31.823 -0.117 0.000 1.040 72 V HN 0.787 nan 8.190 nan 0.000 0.434 73 T N 0.575 115.103 114.554 -0.042 0.000 2.913 73 T HA 0.712 5.062 4.350 -0.000 0.000 0.287 73 T C 0.488 175.183 174.700 -0.009 0.000 1.008 73 T CA 0.126 62.226 62.100 0.000 0.000 1.067 73 T CB 1.075 69.985 68.868 0.070 0.000 0.996 73 T HN 1.581 nan 8.240 nan 0.000 0.513 74 G N 0.304 109.113 108.800 0.015 0.000 2.476 74 G HA2 0.442 4.402 3.960 -0.000 0.000 0.286 74 G HA3 0.442 4.402 3.960 -0.000 0.000 0.286 74 G C -0.123 174.800 174.900 0.038 0.000 1.177 74 G CA -0.797 44.306 45.100 0.005 0.000 0.870 74 G HN 0.869 nan 8.290 nan 0.000 0.528 75 S N -0.366 115.348 115.700 0.024 0.000 2.516 75 S HA 0.412 4.882 4.470 -0.000 0.000 0.282 75 S C 1.604 176.247 174.600 0.072 0.000 1.286 75 S CA 1.048 59.276 58.200 0.047 0.000 1.066 75 S CB -0.044 63.174 63.200 0.031 0.000 0.884 75 S HN 2.158 nan 8.310 nan 0.000 0.491 76 G N 4.034 112.898 108.800 0.107 0.000 2.184 76 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.264 76 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.264 76 G C -0.034 174.998 174.900 0.221 0.000 0.975 76 G CA 0.228 45.416 45.100 0.147 0.000 0.642 76 G HN 0.645 nan 8.290 nan 0.000 0.536 77 K N 0.135 120.653 120.400 0.197 0.000 2.185 77 K HA 0.580 4.899 4.320 -0.000 0.000 0.271 77 K C 0.014 176.872 176.600 0.430 0.000 1.013 77 K CA -0.862 55.566 56.287 0.234 0.000 0.943 77 K CB 0.382 32.956 32.500 0.123 0.000 0.998 77 K HN 0.029 nan 8.250 nan 0.000 0.468 78 F N 2.285 122.261 119.950 0.042 0.000 2.420 78 F HA 0.150 4.677 4.527 -0.000 0.000 0.352 78 F C 1.502 177.391 175.800 0.147 0.000 1.108 78 F CA -1.270 56.757 58.000 0.044 0.000 1.162 78 F CB -0.053 38.902 39.000 -0.076 0.000 1.118 78 F HN 0.377 nan 8.300 nan 0.000 0.510 79 F N 1.652 121.647 119.950 0.076 0.000 2.154 79 F HA -0.200 4.326 4.527 -0.000 0.000 0.301 79 F C 2.484 178.259 175.800 -0.043 0.000 1.087 79 F CA 1.281 59.314 58.000 0.055 0.000 1.274 79 F CB -0.484 38.591 39.000 0.125 0.000 1.009 79 F HN 0.459 nan 8.300 nan 0.000 0.485 80 R N 0.727 121.183 120.500 -0.072 0.000 2.159 80 R HA -0.152 4.187 4.340 -0.000 0.000 0.237 80 R C 1.172 177.306 176.300 -0.277 0.000 1.131 80 R CA 1.221 56.968 56.100 -0.588 0.000 0.982 80 R CB -0.468 29.024 30.300 -1.347 0.000 0.868 80 R HN 0.264 nan 8.270 nan 0.000 0.453 81 N N -0.270 118.370 118.700 -0.100 0.000 2.299 81 N HA -0.015 4.725 4.740 -0.000 0.000 0.187 81 N C 1.579 177.055 175.510 -0.058 0.000 1.099 81 N CA 0.226 53.222 53.050 -0.090 0.000 0.867 81 N CB 0.301 38.728 38.487 -0.100 0.000 0.974 81 N HN -0.036 nan 8.380 nan 0.000 0.477 82 V N 2.316 122.206 119.914 -0.039 0.000 2.332 82 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 82 V C 2.565 178.635 176.094 -0.041 0.000 1.055 82 V CA 1.933 64.207 62.300 -0.044 0.000 1.038 82 V CB -0.644 31.128 31.823 -0.084 0.000 0.651 82 V HN 0.497 nan 8.190 nan 0.000 0.450 83 Q N -0.726 119.047 119.800 -0.045 0.000 2.291 83 Q HA -0.161 4.179 4.340 -0.000 0.000 0.205 83 Q C 2.016 177.997 176.000 -0.032 0.000 0.970 83 Q CA 1.406 57.188 55.803 -0.035 0.000 0.876 83 Q CB -0.276 28.446 28.738 -0.027 0.000 0.935 83 Q HN 0.459 nan 8.270 nan 0.000 0.455 84 L N 0.734 121.932 121.223 -0.042 0.000 2.209 84 L HA 0.140 4.480 4.340 -0.000 0.000 0.207 84 L C 0.187 177.038 176.870 -0.032 0.000 1.094 84 L CA 1.253 56.069 54.840 -0.040 0.000 0.790 84 L CB 0.284 42.307 42.059 -0.059 0.000 0.932 84 L HN 0.252 nan 8.230 nan 0.000 0.447 85 D N -2.151 118.230 120.400 -0.031 0.000 2.752 85 D HA 0.150 4.790 4.640 -0.000 0.000 0.242 85 D C -2.097 174.195 176.300 -0.014 0.000 1.295 85 D CA -1.217 52.768 54.000 -0.024 0.000 0.846 85 D CB 1.154 41.925 40.800 -0.047 0.000 1.454 85 D HN -0.127 nan 8.370 nan 0.000 0.535 86 P HA -0.126 nan 4.420 nan 0.000 0.215 86 P C 1.292 178.618 177.300 0.044 0.000 1.157 86 P CA 1.566 64.719 63.100 0.089 0.000 0.874 86 P CB 0.292 32.096 31.700 0.174 0.000 0.790 87 A N -0.312 122.485 122.820 -0.038 0.000 2.019 87 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 87 A C 2.267 179.651 177.584 -0.334 0.000 1.164 87 A CA 1.955 53.725 52.037 -0.446 0.000 0.644 87 A CB -1.463 17.317 19.000 -0.367 0.000 0.805 87 A HN 0.225 nan 8.150 nan 0.000 0.449 88 A N -0.668 122.050 122.820 -0.170 0.000 2.067 88 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 88 A C 1.726 179.243 177.584 -0.112 0.000 1.156 88 A CA 1.243 53.200 52.037 -0.134 0.000 0.683 88 A CB -0.188 18.753 19.000 -0.099 0.000 0.808 88 A HN 0.554 nan 8.150 nan 0.000 0.455 89 N N -1.251 117.394 118.700 -0.090 0.000 2.210 89 N HA 0.278 5.018 4.740 -0.000 0.000 0.203 89 N C -0.062 175.430 175.510 -0.030 0.000 1.175 89 N CA 0.185 53.209 53.050 -0.042 0.000 0.894 89 N CB 0.740 39.218 38.487 -0.015 0.000 1.041 89 N HN 0.329 nan 8.380 nan 0.000 0.506 90 L N -0.531 120.663 121.223 -0.047 0.000 2.256 90 L HA 0.789 5.128 4.340 -0.000 0.000 0.261 90 L C 0.121 176.972 176.870 -0.033 0.000 1.022 90 L CA -1.049 53.805 54.840 0.022 0.000 0.828 90 L CB 2.181 44.336 42.059 0.161 0.000 1.374 90 L HN -0.120 nan 8.230 nan 0.000 0.436 91 G N 0.390 109.243 108.800 0.089 0.000 2.742 91 G HA2 0.638 4.598 3.960 -0.000 0.000 0.296 91 G HA3 0.638 4.598 3.960 -0.000 0.000 0.296 91 G C -1.745 173.294 174.900 0.232 0.000 1.436 91 G CA -0.415 44.736 45.100 0.085 0.000 0.928 91 G HN 0.352 nan 8.290 nan 0.000 0.520 92 I N 1.687 122.449 120.570 0.320 0.000 2.330 92 I HA 0.444 4.614 4.170 -0.000 0.000 0.289 92 I C 0.292 176.463 176.117 0.090 0.000 1.001 92 I CA -0.947 60.467 61.300 0.190 0.000 1.193 92 I CB 1.712 39.809 38.000 0.161 0.000 1.345 92 I HN 0.414 nan 8.210 nan 0.000 0.461 93 V N 3.381 123.339 119.914 0.072 0.000 2.815 93 V HA 0.640 4.760 4.120 -0.000 0.000 0.314 93 V C -0.635 175.538 176.094 0.131 0.000 1.064 93 V CA -0.791 61.559 62.300 0.084 0.000 0.952 93 V CB 1.904 33.658 31.823 -0.115 0.000 1.020 93 V HN 0.718 nan 8.190 nan 0.000 0.439 94 K N 2.690 123.202 120.400 0.187 0.000 2.463 94 K HA 0.653 4.973 4.320 -0.000 0.000 0.255 94 K C -1.264 175.490 176.600 0.257 0.000 0.942 94 K CA -0.686 55.703 56.287 0.171 0.000 0.814 94 K CB 2.241 34.799 32.500 0.097 0.000 1.122 94 K HN 0.758 nan 8.250 nan 0.000 0.425 95 V N 4.187 124.231 119.914 0.216 0.000 2.637 95 V HA -0.048 4.071 4.120 -0.000 0.000 0.296 95 V C 0.373 176.587 176.094 0.201 0.000 1.046 95 V CA -0.339 62.091 62.300 0.217 0.000 1.066 95 V CB 0.611 32.509 31.823 0.125 0.000 0.968 95 V HN 0.893 nan 8.190 nan 0.000 0.483 96 D N 3.440 123.982 120.400 0.236 0.000 2.363 96 D HA 0.011 4.651 4.640 -0.000 0.000 0.240 96 D C 1.390 177.779 176.300 0.148 0.000 1.236 96 D CA 0.209 54.350 54.000 0.234 0.000 0.927 96 D CB 0.417 41.394 40.800 0.294 0.000 1.150 96 D HN 0.511 nan 8.370 nan 0.000 0.458 97 S N -0.533 115.240 115.700 0.122 0.000 2.419 97 S HA -0.258 4.212 4.470 -0.000 0.000 0.235 97 S C 0.700 175.342 174.600 0.070 0.000 1.019 97 S CA 1.291 59.539 58.200 0.081 0.000 0.982 97 S CB -0.690 62.549 63.200 0.065 0.000 0.789 97 S HN 0.733 nan 8.310 nan 0.000 0.490 98 D N -0.930 119.518 120.400 0.080 0.000 2.501 98 D HA 0.424 5.064 4.640 -0.000 0.000 0.224 98 D C 1.048 177.393 176.300 0.074 0.000 1.202 98 D CA 0.078 54.118 54.000 0.066 0.000 0.829 98 D CB -0.271 40.562 40.800 0.054 0.000 1.023 98 D HN 0.378 nan 8.370 nan 0.000 0.499 99 G N -0.181 108.673 108.800 0.090 0.000 2.168 99 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.257 99 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.257 99 G C 1.068 176.031 174.900 0.105 0.000 0.997 99 G CA 0.306 45.461 45.100 0.091 0.000 0.708 99 G HN 0.767 nan 8.290 nan 0.000 0.520 100 A N -1.120 121.772 122.820 0.120 0.000 2.081 100 A HA 0.677 4.997 4.320 -0.000 0.000 0.214 100 A C 1.614 179.262 177.584 0.106 0.000 1.158 100 A CA 1.732 53.840 52.037 0.119 0.000 0.724 100 A CB 0.178 19.259 19.000 0.134 0.000 0.826 100 A HN 2.137 nan 8.150 nan 0.000 0.463 101 G N -2.196 106.665 108.800 0.100 0.000 2.490 101 G HA2 0.506 4.466 3.960 -0.000 0.000 0.308 101 G HA3 0.506 4.466 3.960 -0.000 0.000 0.308 101 G C -1.254 173.598 174.900 -0.080 0.000 1.286 101 G CA -0.040 44.955 45.100 -0.175 0.000 0.825 101 G HN 0.820 nan 8.290 nan 0.000 0.479 102 Y N -1.787 118.290 120.300 -0.371 0.000 2.597 102 Y HA 0.825 5.375 4.550 -0.000 0.000 0.340 102 Y C -0.947 174.776 175.900 -0.294 0.000 1.097 102 Y CA -1.399 56.609 58.100 -0.154 0.000 1.037 102 Y CB 1.134 39.599 38.460 0.007 0.000 1.305 102 Y HN 0.640 nan 8.280 nan 0.000 0.463 103 H N 1.667 120.895 119.070 0.263 0.000 2.463 103 H HA 0.536 5.092 4.556 -0.000 0.000 0.332 103 H C -0.737 174.730 175.328 0.232 0.000 1.127 103 H CA -0.694 55.475 56.048 0.203 0.000 1.238 103 H CB 1.720 31.583 29.762 0.169 0.000 1.478 103 H HN 0.654 nan 8.280 nan 0.000 0.499 104 I N 4.848 125.601 120.570 0.304 0.000 2.278 104 I HA -0.029 4.141 4.170 -0.000 0.000 0.296 104 I C 0.802 177.043 176.117 0.206 0.000 1.121 104 I CA 0.149 61.590 61.300 0.235 0.000 1.267 104 I CB 0.416 38.535 38.000 0.198 0.000 1.447 104 I HN 0.576 nan 8.210 nan 0.000 0.509 105 L N 5.147 126.409 121.223 0.065 0.000 2.156 105 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 105 L C 0.359 177.210 176.870 -0.033 0.000 1.095 105 L CA 0.978 55.724 54.840 -0.157 0.000 0.770 105 L CB -0.089 41.583 42.059 -0.645 0.000 0.914 105 L HN 0.614 nan 8.230 nan 0.000 0.439 106 W N -0.847 120.368 121.300 -0.143 0.000 3.213 106 W HA 0.485 5.145 4.660 -0.000 0.000 0.318 106 W C 0.130 176.634 176.519 -0.025 0.000 1.248 106 W CA 0.233 57.467 57.345 -0.185 0.000 1.187 106 W CB 0.865 30.302 29.460 -0.037 0.000 1.403 106 W HN 0.144 nan 8.180 nan 0.000 0.556 107 G N 2.591 110.603 108.800 -1.313 0.000 2.642 107 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.231 107 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.231 107 G C -0.343 174.345 174.900 -0.354 0.000 1.338 107 G CA -0.207 44.182 45.100 -1.185 0.000 0.883 107 G HN 1.802 nan 8.290 nan 0.000 0.570 108 L N -0.469 120.569 121.223 -0.308 0.000 3.660 108 L HA -0.149 4.191 4.340 -0.000 0.000 0.440 108 L C 1.972 178.771 176.870 -0.119 0.000 1.262 108 L CA 2.341 57.095 54.840 -0.143 0.000 0.837 108 L CB -2.843 39.174 42.059 -0.069 0.000 1.689 108 L HN 2.068 nan 8.230 nan 0.000 0.890 109 T N -3.764 110.701 114.554 -0.148 0.000 2.680 109 T HA 0.296 4.646 4.350 -0.000 0.000 0.314 109 T C 1.169 175.816 174.700 -0.089 0.000 1.045 109 T CA 0.239 62.278 62.100 -0.103 0.000 1.025 109 T CB 0.685 69.496 68.868 -0.095 0.000 1.000 109 T HN 0.528 nan 8.240 nan 0.000 0.535 110 N N 1.000 119.654 118.700 -0.078 0.000 2.727 110 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 110 N C -0.078 175.395 175.510 -0.062 0.000 1.048 110 N CA 1.255 54.266 53.050 -0.065 0.000 0.714 110 N CB -1.548 36.904 38.487 -0.059 0.000 0.959 110 N HN 0.816 nan 8.380 nan 0.000 0.544 111 E N -4.131 116.026 120.200 -0.072 0.000 2.722 111 E HA -0.250 4.100 4.350 -0.000 0.000 0.265 111 E C 0.307 176.880 176.600 -0.045 0.000 1.081 111 E CA 1.236 57.601 56.400 -0.060 0.000 0.781 111 E CB -2.021 27.651 29.700 -0.047 0.000 1.372 111 E HN 0.760 nan 8.360 nan 0.000 0.423 112 A N 0.382 123.172 122.820 -0.050 0.000 2.366 112 A HA 0.523 4.842 4.320 -0.000 0.000 0.249 112 A C 0.812 178.382 177.584 -0.023 0.000 1.084 112 A CA 0.173 52.188 52.037 -0.037 0.000 0.794 112 A CB 0.783 19.755 19.000 -0.048 0.000 1.034 112 A HN 0.482 nan 8.150 nan 0.000 0.491 113 V N -2.217 117.690 119.914 -0.011 0.000 3.074 113 V HA 0.731 4.851 4.120 -0.000 0.000 0.314 113 V C -2.981 173.105 176.094 -0.013 0.000 1.117 113 V CA -2.708 59.596 62.300 0.006 0.000 1.014 113 V CB 1.302 33.133 31.823 0.013 0.000 1.057 113 V HN 0.697 nan 8.190 nan 0.000 0.438 114 P HA 0.114 nan 4.420 nan 0.000 0.270 114 P C 0.235 177.481 177.300 -0.091 0.000 1.227 114 P CA 0.287 63.318 63.100 -0.114 0.000 0.788 114 P CB 0.096 31.645 31.700 -0.253 0.000 0.926 115 T N 0.086 114.574 114.554 -0.111 0.000 2.939 115 T HA -0.039 4.311 4.350 -0.000 0.000 0.312 115 T C 1.446 176.126 174.700 -0.034 0.000 1.064 115 T CA 0.760 62.828 62.100 -0.053 0.000 1.136 115 T CB -0.220 68.598 68.868 -0.083 0.000 1.035 115 T HN 0.481 nan 8.240 nan 0.000 0.538 116 S N 2.851 118.568 115.700 0.028 0.000 2.547 116 S HA -0.003 4.467 4.470 -0.000 0.000 0.235 116 S C 1.036 175.679 174.600 0.070 0.000 0.980 116 S CA 0.416 58.641 58.200 0.042 0.000 0.941 116 S CB -0.016 63.224 63.200 0.066 0.000 0.763 116 S HN 0.810 nan 8.310 nan 0.000 0.532 117 E N 0.702 120.973 120.200 0.119 0.000 2.394 117 E HA 0.224 4.574 4.350 -0.000 0.000 0.191 117 E C 1.106 177.817 176.600 0.185 0.000 1.044 117 E CA -0.223 56.304 56.400 0.213 0.000 0.939 117 E CB 0.091 30.021 29.700 0.384 0.000 1.089 117 E HN 0.397 nan 8.360 nan 0.000 0.456 118 L N 1.870 123.079 121.223 -0.024 0.000 2.043 118 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 118 L C -0.906 175.869 176.870 -0.159 0.000 1.075 118 L CA 2.150 56.847 54.840 -0.238 0.000 0.752 118 L CB -1.058 40.740 42.059 -0.434 0.000 0.891 118 L HN 0.066 nan 8.230 nan 0.000 0.432 119 P HA -0.196 nan 4.420 nan 0.000 0.214 119 P C 1.577 178.905 177.300 0.046 0.000 1.163 119 P CA 2.173 65.278 63.100 0.009 0.000 0.889 119 P CB -0.198 31.503 31.700 0.001 0.000 0.790 120 A N -1.014 121.835 122.820 0.048 0.000 1.902 120 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 120 A C 2.223 179.803 177.584 -0.006 0.000 1.181 120 A CA 1.549 53.569 52.037 -0.028 0.000 0.623 120 A CB -1.728 17.216 19.000 -0.094 0.000 0.818 120 A HN 0.233 nan 8.150 nan 0.000 0.443 121 H N -1.410 117.721 119.070 0.103 0.000 2.256 121 H HA -0.099 4.457 4.556 -0.000 0.000 0.299 121 H C 2.126 177.656 175.328 0.337 0.000 1.071 121 H CA 2.025 58.183 56.048 0.183 0.000 1.280 121 H CB -0.554 29.271 29.762 0.106 0.000 1.370 121 H HN 0.641 nan 8.280 nan 0.000 0.490 122 F N 0.771 120.822 119.950 0.167 0.000 2.134 122 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 122 F C 2.732 178.595 175.800 0.104 0.000 1.097 122 F CA 0.159 58.208 58.000 0.082 0.000 1.264 122 F CB -0.170 38.791 39.000 -0.065 0.000 1.001 122 F HN 0.029 nan 8.300 nan 0.000 0.479 123 L N -0.581 120.783 121.223 0.236 0.000 2.083 123 L HA -0.237 4.103 4.340 -0.000 0.000 0.209 123 L C 2.411 179.339 176.870 0.096 0.000 1.083 123 L CA 1.170 56.086 54.840 0.127 0.000 0.752 123 L CB -0.717 41.378 42.059 0.060 0.000 0.899 123 L HN 0.022 nan 8.230 nan 0.000 0.433 124 S N -1.856 113.884 115.700 0.066 0.000 2.387 124 S HA -0.136 4.334 4.470 -0.000 0.000 0.226 124 S C 1.898 176.528 174.600 0.050 0.000 1.026 124 S CA 0.553 58.758 58.200 0.008 0.000 0.972 124 S CB -0.378 62.772 63.200 -0.083 0.000 0.814 124 S HN 0.429 nan 8.310 nan 0.000 0.477 125 H N 0.233 119.395 119.070 0.152 0.000 2.319 125 H HA -0.112 4.444 4.556 -0.000 0.000 0.299 125 H C 2.659 178.061 175.328 0.123 0.000 1.092 125 H CA 1.419 57.575 56.048 0.180 0.000 1.302 125 H CB -0.722 29.210 29.762 0.284 0.000 1.373 125 H HN 0.443 nan 8.280 nan 0.000 0.497 126 C N 1.468 120.910 119.300 0.238 0.000 2.413 126 C HA -0.120 4.340 4.460 -0.000 0.000 0.276 126 C C 2.681 177.728 174.990 0.096 0.000 1.236 126 C CA 1.108 60.211 59.018 0.141 0.000 1.735 126 C CB -0.571 27.241 27.740 0.120 0.000 2.031 126 C HN 0.518 nan 8.230 nan 0.000 0.474 127 E N 0.206 120.451 120.200 0.074 0.000 2.107 127 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 127 E C 2.376 179.002 176.600 0.044 0.000 0.982 127 E CA 0.754 57.180 56.400 0.044 0.000 0.809 127 E CB -0.470 29.242 29.700 0.020 0.000 0.756 127 E HN 0.598 nan 8.360 nan 0.000 0.459 128 R N 0.587 121.120 120.500 0.055 0.000 2.148 128 R HA 0.022 4.362 4.340 -0.000 0.000 0.227 128 R C 2.442 178.784 176.300 0.070 0.000 1.103 128 R CA 0.387 56.520 56.100 0.054 0.000 0.983 128 R CB -0.679 29.649 30.300 0.046 0.000 0.874 128 R HN 0.275 nan 8.270 nan 0.000 0.451 129 I N 1.022 121.646 120.570 0.091 0.000 2.179 129 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 129 I C 2.232 178.380 176.117 0.052 0.000 1.088 129 I CA 1.538 62.885 61.300 0.078 0.000 1.357 129 I CB -0.211 37.839 38.000 0.083 0.000 1.051 129 I HN 0.117 nan 8.210 nan 0.000 0.409 130 K N 0.769 121.196 120.400 0.046 0.000 2.026 130 K HA -0.135 4.184 4.320 -0.000 0.000 0.208 130 K C 2.210 178.826 176.600 0.027 0.000 1.048 130 K CA 1.566 57.872 56.287 0.032 0.000 0.929 130 K CB -0.308 32.208 32.500 0.027 0.000 0.713 130 K HN 0.311 nan 8.250 nan 0.000 0.439 131 A N 1.026 123.862 122.820 0.026 0.000 2.015 131 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 131 A C 1.952 179.551 177.584 0.026 0.000 1.163 131 A CA 1.913 53.962 52.037 0.020 0.000 0.646 131 A CB -0.432 18.576 19.000 0.014 0.000 0.806 131 A HN 0.470 nan 8.150 nan 0.000 0.448 132 T N -4.843 109.732 114.554 0.035 0.000 3.091 132 T HA 0.173 4.523 4.350 -0.000 0.000 0.277 132 T C 0.173 174.894 174.700 0.036 0.000 0.996 132 T CA 0.223 62.345 62.100 0.038 0.000 0.897 132 T CB -0.356 68.541 68.868 0.048 0.000 1.109 132 T HN 0.414 nan 8.240 nan 0.000 0.534 133 N N 1.710 120.430 118.700 0.032 0.000 2.738 133 N HA -0.178 4.562 4.740 -0.000 0.000 0.249 133 N C 1.091 176.619 175.510 0.030 0.000 1.047 133 N CA 0.948 54.014 53.050 0.028 0.000 0.707 133 N CB -1.761 36.739 38.487 0.022 0.000 0.937 133 N HN 1.105 nan 8.380 nan 0.000 0.545 134 G N -0.735 108.088 108.800 0.037 0.000 2.166 134 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.260 134 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.260 134 G C 1.015 175.943 174.900 0.046 0.000 0.986 134 G CA 1.180 46.305 45.100 0.040 0.000 0.683 134 G HN 0.563 nan 8.290 nan 0.000 0.527 135 K N -0.206 120.223 120.400 0.049 0.000 2.155 135 K HA 0.058 4.377 4.320 -0.000 0.000 0.203 135 K C 0.638 177.281 176.600 0.071 0.000 1.052 135 K CA 0.842 57.160 56.287 0.052 0.000 0.948 135 K CB 0.026 32.554 32.500 0.046 0.000 0.728 135 K HN 0.395 nan 8.250 nan 0.000 0.448 136 D N 0.165 120.616 120.400 0.085 0.000 2.345 136 D HA 0.110 4.750 4.640 -0.000 0.000 0.247 136 D C 0.633 177.028 176.300 0.158 0.000 1.108 136 D CA 0.258 54.325 54.000 0.112 0.000 0.894 136 D CB 1.040 41.900 40.800 0.100 0.000 1.203 136 D HN 0.023 nan 8.370 nan 0.000 0.430 137 R N 0.369 120.986 120.500 0.195 0.000 2.555 137 R HA 0.217 4.557 4.340 -0.000 0.000 0.312 137 R C -0.602 175.941 176.300 0.405 0.000 0.938 137 R CA -0.147 56.108 56.100 0.258 0.000 1.112 137 R CB 1.004 31.406 30.300 0.171 0.000 1.535 137 R HN 0.130 nan 8.270 nan 0.000 0.525 138 V N 2.519 122.628 119.914 0.325 0.000 2.656 138 V HA 0.453 4.572 4.120 -0.000 0.000 0.307 138 V C -0.641 175.535 176.094 0.136 0.000 1.051 138 V CA -0.811 61.685 62.300 0.327 0.000 0.893 138 V CB 2.778 34.746 31.823 0.241 0.000 0.999 138 V HN 0.042 nan 8.190 nan 0.000 0.426 139 I N 4.866 125.519 120.570 0.139 0.000 2.410 139 I HA 0.505 4.675 4.170 -0.000 0.000 0.286 139 I C -0.365 175.849 176.117 0.163 0.000 1.009 139 I CA -0.275 61.034 61.300 0.015 0.000 1.111 139 I CB 1.581 39.479 38.000 -0.170 0.000 1.262 139 I HN 0.658 nan 8.210 nan 0.000 0.443 140 M N 6.678 126.297 119.600 0.031 0.000 2.393 140 M HA 0.429 4.909 4.480 -0.000 0.000 0.316 140 M C -1.625 174.505 176.300 -0.283 0.000 1.087 140 M CA -0.510 54.805 55.300 0.025 0.000 0.937 140 M CB 2.104 34.745 32.600 0.069 0.000 1.668 140 M HN 0.641 nan 8.290 nan 0.000 0.438 141 H N 4.662 123.447 119.070 -0.474 0.000 2.529 141 H HA 0.717 5.273 4.556 -0.000 0.000 0.348 141 H C -1.516 173.543 175.328 -0.448 0.000 1.079 141 H CA -0.630 54.866 56.048 -0.920 0.000 1.198 141 H CB 1.345 30.198 29.762 -1.514 0.000 1.521 141 H HN 0.956 nan 8.280 nan 0.000 0.514 142 C N 2.994 121.762 119.300 -0.888 0.000 3.318 142 C HA 0.441 4.901 4.460 -0.000 0.000 0.322 142 C C -0.511 174.203 174.990 -0.461 0.000 1.398 142 C CA -0.938 57.659 59.018 -0.702 0.000 1.339 142 C CB 1.095 28.672 27.740 -0.273 0.000 1.668 142 C HN 1.034 nan 8.230 nan 0.000 0.462 143 H N 1.190 120.040 119.070 -0.367 0.000 2.588 143 H HA 0.476 5.032 4.556 -0.000 0.000 0.223 143 H C 0.873 176.090 175.328 -0.185 0.000 1.804 143 H CA 0.048 55.990 56.048 -0.177 0.000 1.269 143 H CB 0.298 30.020 29.762 -0.067 0.000 1.670 143 H HN 0.922 nan 8.280 nan 0.000 0.539 144 A N 1.877 124.511 122.820 -0.311 0.000 2.513 144 A HA -0.029 4.291 4.320 -0.000 0.000 0.274 144 A C 1.571 179.024 177.584 -0.218 0.000 1.115 144 A CA -0.103 51.556 52.037 -0.630 0.000 0.792 144 A CB -0.102 18.396 19.000 -0.837 0.000 1.053 144 A HN 0.644 nan 8.150 nan 0.000 0.515 145 T N 2.722 117.253 114.554 -0.039 0.000 2.570 145 T HA -0.217 4.133 4.350 -0.000 0.000 0.266 145 T C 1.784 176.523 174.700 0.064 0.000 1.071 145 T CA 2.083 64.225 62.100 0.070 0.000 1.172 145 T CB -0.333 68.620 68.868 0.141 0.000 0.864 145 T HN 0.790 nan 8.240 nan 0.000 0.421 146 N N 0.864 119.595 118.700 0.052 0.000 2.216 146 N HA -0.007 4.733 4.740 -0.000 0.000 0.183 146 N C 1.814 177.380 175.510 0.093 0.000 1.017 146 N CA 0.645 53.742 53.050 0.077 0.000 0.861 146 N CB -0.355 38.174 38.487 0.070 0.000 0.986 146 N HN 0.133 nan 8.380 nan 0.000 0.428 147 L N 1.894 123.135 121.223 0.030 0.000 2.042 147 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 147 L C 2.235 179.175 176.870 0.117 0.000 1.076 147 L CA 1.131 56.005 54.840 0.057 0.000 0.749 147 L CB -1.027 40.975 42.059 -0.094 0.000 0.893 147 L HN 0.124 nan 8.230 nan 0.000 0.432 148 I N -0.952 119.681 120.570 0.105 0.000 2.142 148 I HA -0.317 3.853 4.170 -0.000 0.000 0.240 148 I C 2.589 178.939 176.117 0.388 0.000 1.078 148 I CA 1.256 62.682 61.300 0.210 0.000 1.343 148 I CB -0.534 37.592 38.000 0.210 0.000 1.046 148 I HN 0.218 nan 8.210 nan 0.000 0.405 149 A N 0.970 123.978 122.820 0.312 0.000 1.908 149 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 149 A C 2.303 180.122 177.584 0.393 0.000 1.181 149 A CA 1.590 53.825 52.037 0.329 0.000 0.627 149 A CB -0.999 18.100 19.000 0.165 0.000 0.818 149 A HN 0.418 nan 8.150 nan 0.000 0.445 150 L N 0.101 121.510 121.223 0.311 0.000 2.191 150 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 150 L C 2.793 179.875 176.870 0.353 0.000 1.103 150 L CA 1.646 56.651 54.840 0.275 0.000 0.769 150 L CB -0.919 41.273 42.059 0.221 0.000 0.908 150 L HN 0.680 nan 8.230 nan 0.000 0.438 151 T N -3.972 110.821 114.554 0.399 0.000 3.077 151 T HA -0.187 4.163 4.350 -0.000 0.000 0.269 151 T C 1.206 175.995 174.700 0.150 0.000 1.146 151 T CA 0.888 63.117 62.100 0.214 0.000 1.091 151 T CB -0.411 68.362 68.868 -0.158 0.000 0.892 151 T HN 0.314 nan 8.240 nan 0.000 0.533 152 Y N -0.574 119.913 120.300 0.311 0.000 2.457 152 Y HA 0.550 5.100 4.550 -0.000 0.000 0.263 152 Y C 1.950 177.934 175.900 0.139 0.000 1.164 152 Y CA -0.545 57.731 58.100 0.294 0.000 1.274 152 Y CB 0.628 39.198 38.460 0.184 0.000 1.097 152 Y HN 0.176 nan 8.280 nan 0.000 0.523 153 V N -1.246 118.797 119.914 0.215 0.000 3.332 153 V HA 0.185 4.305 4.120 -0.000 0.000 0.263 153 V C 0.166 176.225 176.094 -0.059 0.000 1.562 153 V CA 0.058 62.395 62.300 0.061 0.000 1.040 153 V CB 0.710 32.566 31.823 0.055 0.000 0.857 153 V HN -0.027 nan 8.190 nan 0.000 0.428 154 L N 0.426 121.608 121.223 -0.069 0.000 2.358 154 L HA 0.494 4.834 4.340 -0.000 0.000 0.268 154 L C 0.358 177.203 176.870 -0.042 0.000 1.032 154 L CA -0.389 54.343 54.840 -0.180 0.000 0.805 154 L CB 1.355 43.127 42.059 -0.480 0.000 1.253 154 L HN 0.115 nan 8.230 nan 0.000 0.452 155 E N 1.105 121.275 120.200 -0.051 0.000 2.366 155 E HA -0.015 4.335 4.350 -0.000 0.000 0.266 155 E C -0.412 176.256 176.600 0.112 0.000 1.015 155 E CA -0.042 56.370 56.400 0.019 0.000 0.906 155 E CB 0.302 29.999 29.700 -0.005 0.000 0.979 155 E HN 0.460 nan 8.360 nan 0.000 0.443 156 N N 4.604 123.367 118.700 0.104 0.000 2.971 156 N HA -0.009 4.731 4.740 -0.000 0.000 0.294 156 N C -1.169 174.364 175.510 0.038 0.000 1.210 156 N CA -0.002 53.104 53.050 0.094 0.000 1.157 156 N CB 0.202 38.670 38.487 -0.031 0.000 1.450 156 N HN 0.378 nan 8.380 nan 0.000 0.527 157 D N -0.879 119.571 120.400 0.084 0.000 2.787 157 D HA 0.197 4.837 4.640 -0.000 0.000 0.246 157 D C 0.877 177.181 176.300 0.008 0.000 1.150 157 D CA -0.627 53.385 54.000 0.020 0.000 0.864 157 D CB 1.379 42.190 40.800 0.018 0.000 1.481 157 D HN -0.091 nan 8.370 nan 0.000 0.509 158 T N 1.983 116.500 114.554 -0.061 0.000 2.653 158 T HA -0.210 4.139 4.350 -0.000 0.000 0.268 158 T C 1.799 176.442 174.700 -0.096 0.000 1.035 158 T CA 1.915 63.940 62.100 -0.125 0.000 1.154 158 T CB -0.295 68.481 68.868 -0.154 0.000 0.862 158 T HN 0.573 nan 8.240 nan 0.000 0.441 159 A N 0.886 123.670 122.820 -0.061 0.000 1.873 159 A HA -0.008 4.312 4.320 -0.000 0.000 0.215 159 A C 2.658 180.195 177.584 -0.079 0.000 1.186 159 A CA 1.713 53.705 52.037 -0.075 0.000 0.616 159 A CB -0.987 17.994 19.000 -0.032 0.000 0.823 159 A HN 0.461 nan 8.150 nan 0.000 0.442 160 V N -2.562 117.335 119.914 -0.028 0.000 2.548 160 V HA -0.092 4.028 4.120 -0.000 0.000 0.249 160 V C 2.095 178.166 176.094 -0.038 0.000 1.055 160 V CA 2.033 64.312 62.300 -0.035 0.000 1.065 160 V CB -0.719 31.084 31.823 -0.033 0.000 0.681 160 V HN 0.364 nan 8.190 nan 0.000 0.462 161 F N 2.024 121.900 119.950 -0.124 0.000 2.113 161 F HA -0.043 4.484 4.527 -0.000 0.000 0.297 161 F C 2.585 178.277 175.800 -0.181 0.000 1.103 161 F CA 2.374 60.299 58.000 -0.124 0.000 1.248 161 F CB -0.745 38.174 39.000 -0.134 0.000 0.999 161 F HN 0.168 nan 8.300 nan 0.000 0.475 162 T N -0.237 114.272 114.554 -0.075 0.000 2.684 162 T HA -0.290 4.060 4.350 -0.000 0.000 0.267 162 T C 1.985 176.340 174.700 -0.576 0.000 1.036 162 T CA 1.881 63.747 62.100 -0.390 0.000 1.148 162 T CB -0.333 68.164 68.868 -0.618 0.000 0.863 162 T HN 0.098 nan 8.240 nan 0.000 0.436 163 R N 0.945 121.213 120.500 -0.387 0.000 2.081 163 R HA -0.056 4.283 4.340 -0.000 0.000 0.235 163 R C 2.433 178.736 176.300 0.004 0.000 1.131 163 R CA 1.344 57.343 56.100 -0.167 0.000 0.960 163 R CB -0.471 29.816 30.300 -0.022 0.000 0.856 163 R HN 0.180 nan 8.270 nan 0.000 0.436 164 Q N 0.487 120.272 119.800 -0.025 0.000 2.050 164 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 164 Q C 2.211 178.255 176.000 0.073 0.000 0.980 164 Q CA 1.709 57.523 55.803 0.018 0.000 0.840 164 Q CB -0.330 28.372 28.738 -0.060 0.000 0.898 164 Q HN 0.426 nan 8.270 nan 0.000 0.424 165 L N -1.321 119.963 121.223 0.101 0.000 2.083 165 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 165 L C 2.217 179.279 176.870 0.320 0.000 1.083 165 L CA 0.828 55.808 54.840 0.234 0.000 0.752 165 L CB -0.524 41.741 42.059 0.344 0.000 0.899 165 L HN 0.286 nan 8.230 nan 0.000 0.433 166 W N 0.948 122.322 121.300 0.123 0.000 2.363 166 W HA -0.151 4.509 4.660 -0.000 0.000 0.296 166 W C 2.480 178.985 176.519 -0.023 0.000 1.212 166 W CA 0.922 58.256 57.345 -0.018 0.000 1.260 166 W CB -0.641 28.802 29.460 -0.029 0.000 1.131 166 W HN 0.289 nan 8.180 nan 0.000 0.530 167 E N -1.265 119.074 120.200 0.232 0.000 2.216 167 E HA -0.035 4.314 4.350 -0.000 0.000 0.192 167 E C 2.365 179.006 176.600 0.068 0.000 0.988 167 E CA 0.910 57.385 56.400 0.124 0.000 0.834 167 E CB -0.579 29.181 29.700 0.100 0.000 0.772 167 E HN 0.179 nan 8.360 nan 0.000 0.479 168 G N 0.166 109.009 108.800 0.073 0.000 2.776 168 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.209 168 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.209 168 G C 0.282 175.204 174.900 0.036 0.000 1.145 168 G CA 0.182 45.302 45.100 0.033 0.000 0.791 168 G HN 0.028 nan 8.290 nan 0.000 0.530 169 S N -1.956 113.769 115.700 0.043 0.000 2.582 169 S HA 0.240 4.710 4.470 -0.000 0.000 0.296 169 S C 0.843 175.430 174.600 -0.023 0.000 1.118 169 S CA -0.501 57.709 58.200 0.017 0.000 0.947 169 S CB 1.043 64.266 63.200 0.038 0.000 1.131 169 S HN 0.088 nan 8.310 nan 0.000 0.453 170 T N 2.509 117.038 114.554 -0.042 0.000 2.680 170 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 170 T C 1.893 176.495 174.700 -0.163 0.000 1.033 170 T CA 2.173 64.222 62.100 -0.086 0.000 1.152 170 T CB -0.306 68.521 68.868 -0.069 0.000 0.859 170 T HN 0.859 nan 8.240 nan 0.000 0.452 171 E N 0.438 120.541 120.200 -0.162 0.000 2.338 171 E HA -0.109 4.241 4.350 -0.000 0.000 0.197 171 E C 2.149 178.561 176.600 -0.312 0.000 1.007 171 E CA 1.005 57.260 56.400 -0.241 0.000 0.849 171 E CB -0.836 28.771 29.700 -0.154 0.000 0.774 171 E HN 0.507 nan 8.360 nan 0.000 0.506 172 C N 1.337 120.458 119.300 -0.298 0.000 2.413 172 C HA -0.126 4.334 4.460 -0.000 0.000 0.276 172 C C 2.503 176.988 174.990 -0.843 0.000 1.248 172 C CA 0.498 59.169 59.018 -0.578 0.000 1.742 172 C CB -1.124 26.417 27.740 -0.332 0.000 2.017 172 C HN 0.549 nan 8.230 nan 0.000 0.481 173 L N 1.146 121.931 121.223 -0.731 0.000 2.042 173 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 173 L C 2.440 178.962 176.870 -0.579 0.000 1.076 173 L CA 2.152 56.389 54.840 -1.005 0.000 0.749 173 L CB -1.106 40.355 42.059 -0.996 0.000 0.893 173 L HN 0.249 nan 8.230 nan 0.000 0.432 174 V N -0.898 118.724 119.914 -0.486 0.000 2.379 174 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 174 V C 2.683 178.639 176.094 -0.230 0.000 1.044 174 V CA 1.318 63.397 62.300 -0.368 0.000 1.036 174 V CB -0.415 31.067 31.823 -0.569 0.000 0.664 174 V HN 0.266 nan 8.190 nan 0.000 0.453 175 V N 0.091 119.859 119.914 -0.242 0.000 2.379 175 V HA -0.087 4.033 4.120 -0.000 0.000 0.245 175 V C 1.168 177.328 176.094 0.109 0.000 1.044 175 V CA 1.674 63.945 62.300 -0.048 0.000 1.036 175 V CB -0.565 31.276 31.823 0.030 0.000 0.664 175 V HN 0.719 nan 8.190 nan 0.000 0.453 176 F N -0.950 119.066 119.950 0.110 0.000 2.523 176 F HA 0.543 5.070 4.527 -0.000 0.000 0.322 176 F C -1.832 174.159 175.800 0.319 0.000 1.361 176 F CA -2.804 55.309 58.000 0.189 0.000 1.151 176 F CB -0.015 39.094 39.000 0.182 0.000 1.391 176 F HN -0.032 nan 8.300 nan 0.000 0.566 177 P HA -0.151 nan 4.420 nan 0.000 0.220 177 P C 0.435 177.989 177.300 0.423 0.000 1.148 177 P CA 1.334 64.554 63.100 0.201 0.000 0.803 177 P CB 0.379 32.101 31.700 0.038 0.000 0.782 178 D N -0.477 120.148 120.400 0.375 0.000 2.349 178 D HA 0.147 4.787 4.640 -0.000 0.000 0.224 178 D C 1.476 178.067 176.300 0.484 0.000 1.029 178 D CA 0.962 55.170 54.000 0.346 0.000 0.879 178 D CB -0.124 40.799 40.800 0.206 0.000 0.906 178 D HN 0.182 nan 8.370 nan 0.000 0.528 179 G N 0.482 109.607 108.800 0.542 0.000 2.698 179 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.233 179 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.233 179 G C -0.389 174.570 174.900 0.097 0.000 1.352 179 G CA -0.196 45.101 45.100 0.329 0.000 0.879 179 G HN 0.575 nan 8.290 nan 0.000 0.567 180 V N 0.313 120.102 119.914 -0.208 0.000 2.487 180 V HA 0.852 4.972 4.120 -0.000 0.000 0.298 180 V C 0.732 176.471 176.094 -0.592 0.000 1.028 180 V CA 0.703 62.778 62.300 -0.374 0.000 0.860 180 V CB 1.309 32.901 31.823 -0.386 0.000 0.991 180 V HN 2.295 nan 8.190 nan 0.000 0.427 181 G N 6.792 115.161 108.800 -0.719 0.000 2.415 181 G HA2 0.589 4.549 3.960 -0.000 0.000 0.269 181 G HA3 0.589 4.549 3.960 -0.000 0.000 0.269 181 G C -0.548 174.142 174.900 -0.350 0.000 1.209 181 G CA -0.612 44.119 45.100 -0.615 0.000 0.835 181 G HN 0.780 nan 8.290 nan 0.000 0.534 182 I N 1.996 122.395 120.570 -0.286 0.000 2.433 182 I HA 0.384 4.553 4.170 -0.000 0.000 0.292 182 I C 0.124 176.135 176.117 -0.177 0.000 1.001 182 I CA -0.745 60.394 61.300 -0.268 0.000 1.119 182 I CB 1.293 39.118 38.000 -0.292 0.000 1.289 182 I HN 0.224 nan 8.210 nan 0.000 0.438 183 L N 6.494 127.620 121.223 -0.161 0.000 2.416 183 L HA 0.499 4.839 4.340 -0.000 0.000 0.262 183 L C -1.964 174.802 176.870 -0.173 0.000 1.093 183 L CA -1.645 53.097 54.840 -0.163 0.000 0.801 183 L CB 1.351 43.284 42.059 -0.210 0.000 1.191 183 L HN 0.362 nan 8.230 nan 0.000 0.459 184 P HA -0.063 nan 4.420 nan 0.000 0.274 184 P C -0.976 176.266 177.300 -0.097 0.000 1.237 184 P CA -0.485 62.563 63.100 -0.087 0.000 0.793 184 P CB 0.394 32.068 31.700 -0.044 0.000 0.977 185 W N 3.092 124.273 121.300 -0.198 0.000 2.257 185 W HA 0.187 4.847 4.660 -0.000 0.000 0.337 185 W C -0.588 175.822 176.519 -0.181 0.000 1.321 185 W CA 0.533 57.773 57.345 -0.176 0.000 1.267 185 W CB 0.072 29.541 29.460 0.015 0.000 1.187 185 W HN 0.222 nan 8.180 nan 0.000 0.565 186 M N 5.360 124.301 119.600 -1.097 0.000 2.593 186 M HA 0.272 4.752 4.480 -0.000 0.000 0.290 186 M C -0.745 174.590 176.300 -1.609 0.000 1.244 186 M CA -1.395 53.289 55.300 -1.027 0.000 0.857 186 M CB 1.615 33.795 32.600 -0.700 0.000 1.738 186 M HN -0.056 nan 8.290 nan 0.000 0.461 187 V N 3.837 123.191 119.914 -0.934 0.000 2.529 187 V HA 0.130 4.250 4.120 -0.000 0.000 0.292 187 V C -1.840 173.935 176.094 -0.532 0.000 1.028 187 V CA -0.736 61.195 62.300 -0.614 0.000 1.074 187 V CB -0.150 31.570 31.823 -0.171 0.000 0.958 187 V HN 0.602 nan 8.190 nan 0.000 0.481 188 P HA 0.257 nan 4.420 nan 0.000 0.274 188 P C 0.679 177.921 177.300 -0.096 0.000 1.246 188 P CA 0.607 63.554 63.100 -0.255 0.000 0.795 188 P CB 0.974 32.731 31.700 0.094 0.000 1.006 189 G N -0.306 108.480 108.800 -0.024 0.000 2.143 189 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.248 189 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.248 189 G C 0.248 175.132 174.900 -0.026 0.000 0.991 189 G CA 0.482 45.600 45.100 0.029 0.000 0.689 189 G HN 0.942 nan 8.290 nan 0.000 0.522 190 T N -3.613 110.886 114.554 -0.091 0.000 2.938 190 T HA 0.637 4.987 4.350 -0.000 0.000 0.285 190 T C 0.739 175.387 174.700 -0.088 0.000 1.028 190 T CA 0.315 62.361 62.100 -0.090 0.000 1.005 190 T CB 1.856 70.648 68.868 -0.127 0.000 1.157 190 T HN -0.116 nan 8.240 nan 0.000 0.550 191 D N 0.065 120.424 120.400 -0.068 0.000 2.178 191 D HA 0.003 4.643 4.640 -0.000 0.000 0.202 191 D C 1.759 178.005 176.300 -0.090 0.000 0.974 191 D CA 0.914 54.878 54.000 -0.059 0.000 0.841 191 D CB 0.055 40.833 40.800 -0.037 0.000 0.953 191 D HN 0.664 nan 8.370 nan 0.000 0.478 192 E N 0.447 120.578 120.200 -0.115 0.000 2.072 192 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 192 E C 1.992 178.471 176.600 -0.203 0.000 0.985 192 E CA 0.397 56.713 56.400 -0.139 0.000 0.801 192 E CB -0.177 29.442 29.700 -0.136 0.000 0.750 192 E HN 0.320 nan 8.360 nan 0.000 0.452 193 I N 0.302 120.701 120.570 -0.285 0.000 2.439 193 I HA -0.124 4.046 4.170 -0.000 0.000 0.251 193 I C 1.985 177.922 176.117 -0.299 0.000 1.139 193 I CA 1.107 62.146 61.300 -0.434 0.000 1.438 193 I CB -0.218 37.343 38.000 -0.730 0.000 1.085 193 I HN 0.197 nan 8.210 nan 0.000 0.427 194 G N -0.125 108.565 108.800 -0.183 0.000 2.459 194 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.217 194 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.217 194 G C 1.475 176.311 174.900 -0.107 0.000 1.183 194 G CA 0.749 45.781 45.100 -0.113 0.000 0.776 194 G HN 0.351 nan 8.290 nan 0.000 0.552 195 Q N 0.131 119.873 119.800 -0.097 0.000 2.061 195 Q HA 0.056 4.396 4.340 -0.000 0.000 0.204 195 Q C 2.874 178.819 176.000 -0.091 0.000 0.984 195 Q CA 1.883 57.641 55.803 -0.076 0.000 0.846 195 Q CB -0.408 28.290 28.738 -0.068 0.000 0.902 195 Q HN 0.444 nan 8.270 nan 0.000 0.421 196 A N -0.770 121.972 122.820 -0.129 0.000 1.933 196 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 196 A C 2.208 179.725 177.584 -0.113 0.000 1.175 196 A CA 1.892 53.852 52.037 -0.129 0.000 0.628 196 A CB -0.845 18.047 19.000 -0.179 0.000 0.814 196 A HN 0.420 nan 8.150 nan 0.000 0.444 197 T N 0.236 114.710 114.554 -0.133 0.000 2.737 197 T HA 0.020 4.370 4.350 -0.000 0.000 0.265 197 T C 2.263 176.891 174.700 -0.120 0.000 1.038 197 T CA 1.482 63.503 62.100 -0.132 0.000 1.144 197 T CB -0.456 68.268 68.868 -0.240 0.000 0.866 197 T HN 0.586 nan 8.240 nan 0.000 0.434 198 A N 1.288 124.046 122.820 -0.103 0.000 1.940 198 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 198 A C 2.330 179.891 177.584 -0.039 0.000 1.176 198 A CA 1.420 53.421 52.037 -0.060 0.000 0.631 198 A CB -0.644 18.337 19.000 -0.032 0.000 0.814 198 A HN 0.415 nan 8.150 nan 0.000 0.446 199 Q N -0.785 118.990 119.800 -0.042 0.000 2.050 199 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 199 Q C 1.922 177.912 176.000 -0.016 0.000 0.980 199 Q CA 1.524 57.309 55.803 -0.029 0.000 0.840 199 Q CB -0.170 28.546 28.738 -0.037 0.000 0.898 199 Q HN 0.656 nan 8.270 nan 0.000 0.424 200 E N -0.087 120.109 120.200 -0.007 0.000 2.150 200 E HA -0.123 4.226 4.350 -0.000 0.000 0.193 200 E C 1.824 178.465 176.600 0.067 0.000 0.985 200 E CA 0.616 57.052 56.400 0.059 0.000 0.814 200 E CB -0.037 29.689 29.700 0.043 0.000 0.752 200 E HN 0.346 nan 8.360 nan 0.000 0.466 201 M N 0.602 120.204 119.600 0.005 0.000 2.549 201 M HA -0.112 4.368 4.480 -0.000 0.000 0.260 201 M C 1.731 178.021 176.300 -0.017 0.000 1.076 201 M CA 1.120 56.419 55.300 -0.002 0.000 1.090 201 M CB -0.584 32.002 32.600 -0.023 0.000 1.418 201 M HN 0.114 nan 8.290 nan 0.000 0.486 202 Q N -0.333 119.446 119.800 -0.035 0.000 2.297 202 Q HA -0.108 4.232 4.340 -0.000 0.000 0.204 202 Q C 1.396 177.335 176.000 -0.102 0.000 0.962 202 Q CA 0.975 56.749 55.803 -0.048 0.000 0.879 202 Q CB 0.126 28.839 28.738 -0.041 0.000 0.947 202 Q HN 0.486 nan 8.270 nan 0.000 0.462 203 K N -1.042 119.235 120.400 -0.205 0.000 2.425 203 K HA 0.164 4.484 4.320 -0.000 0.000 0.201 203 K C -0.387 175.846 176.600 -0.611 0.000 1.128 203 K CA 0.133 56.165 56.287 -0.426 0.000 1.000 203 K CB 0.839 32.987 32.500 -0.587 0.000 0.961 203 K HN 0.157 nan 8.250 nan 0.000 0.555 204 H N -1.651 117.426 119.070 0.011 0.000 2.865 204 H HA 0.149 4.705 4.556 -0.000 0.000 0.372 204 H C 0.360 175.693 175.328 0.009 0.000 1.173 204 H CA -0.681 55.378 56.048 0.018 0.000 1.147 204 H CB 1.959 31.713 29.762 -0.013 0.000 1.805 204 H HN -0.079 nan 8.280 nan 0.000 0.553 205 S N 0.729 116.518 115.700 0.149 0.000 2.535 205 S HA 0.182 4.652 4.470 -0.000 0.000 0.214 205 S C -0.017 174.592 174.600 0.015 0.000 0.980 205 S CA 0.012 58.258 58.200 0.076 0.000 0.907 205 S CB 0.327 63.581 63.200 0.092 0.000 0.790 205 S HN 0.188 nan 8.310 nan 0.000 0.510 206 L N 2.174 123.386 121.223 -0.018 0.000 2.385 206 L HA 0.684 5.024 4.340 -0.000 0.000 0.273 206 L C -1.055 175.725 176.870 -0.149 0.000 0.990 206 L CA -0.948 53.809 54.840 -0.139 0.000 0.821 206 L CB 1.907 43.787 42.059 -0.298 0.000 1.279 206 L HN 0.080 nan 8.230 nan 0.000 0.412 207 V N 5.011 124.829 119.914 -0.160 0.000 2.577 207 V HA 0.510 4.630 4.120 -0.000 0.000 0.303 207 V C -0.216 175.753 176.094 -0.210 0.000 1.042 207 V CA -0.667 61.530 62.300 -0.172 0.000 0.872 207 V CB 2.290 34.038 31.823 -0.126 0.000 0.998 207 V HN 0.507 nan 8.190 nan 0.000 0.423 208 L N 3.437 124.516 121.223 -0.240 0.000 2.322 208 L HA 0.536 4.875 4.340 -0.000 0.000 0.279 208 L C -1.208 175.652 176.870 -0.017 0.000 1.036 208 L CA -0.381 54.315 54.840 -0.241 0.000 0.807 208 L CB 1.786 43.563 42.059 -0.470 0.000 1.226 208 L HN 0.594 nan 8.230 nan 0.000 0.433 209 W N 3.619 124.758 121.300 -0.268 0.000 2.338 209 W HA 0.390 5.050 4.660 -0.000 0.000 0.315 209 W C -2.177 174.183 176.519 -0.266 0.000 1.005 209 W CA -3.123 54.049 57.345 -0.288 0.000 1.380 209 W CB 0.460 29.732 29.460 -0.314 0.000 1.235 209 W HN 0.158 nan 8.180 nan 0.000 0.409 210 P HA -0.091 nan 4.420 nan 0.000 0.264 210 P C 0.060 177.094 177.300 -0.444 0.000 1.179 210 P CA 0.759 63.484 63.100 -0.625 0.000 0.763 210 P CB 0.117 31.166 31.700 -1.085 0.000 0.806 211 F N -1.814 118.107 119.950 -0.049 0.000 3.069 211 F HA -0.315 4.212 4.527 -0.000 0.000 0.285 211 F C 1.093 177.040 175.800 0.246 0.000 0.827 211 F CA 0.995 59.010 58.000 0.024 0.000 1.108 211 F CB -2.188 36.814 39.000 0.004 0.000 1.252 211 F HN 0.613 nan 8.300 nan 0.000 0.483 212 H N -1.599 117.581 119.070 0.182 0.000 2.460 212 H HA 0.570 5.126 4.556 -0.000 0.000 0.140 212 H C 1.254 176.586 175.328 0.008 0.000 1.101 212 H CA 0.363 56.486 56.048 0.125 0.000 1.101 212 H CB 1.257 31.180 29.762 0.267 0.000 0.893 212 H HN 0.202 nan 8.280 nan 0.000 0.286 213 G N 0.765 109.732 108.800 0.279 0.000 2.393 213 G HA2 0.349 4.309 3.960 -0.000 0.000 0.264 213 G HA3 0.349 4.309 3.960 -0.000 0.000 0.264 213 G C -1.953 172.910 174.900 -0.061 0.000 1.221 213 G CA 0.098 45.262 45.100 0.106 0.000 0.912 213 G HN 0.386 nan 8.290 nan 0.000 0.483 214 V N -0.688 119.126 119.914 -0.166 0.000 3.074 214 V HA 0.920 5.040 4.120 -0.000 0.000 0.314 214 V C -1.648 174.292 176.094 -0.257 0.000 1.117 214 V CA -0.994 61.163 62.300 -0.239 0.000 1.014 214 V CB 1.975 33.609 31.823 -0.315 0.000 1.057 214 V HN 0.675 nan 8.190 nan 0.000 0.438 215 F N 2.180 121.876 119.950 -0.423 0.000 2.547 215 F HA 0.867 5.394 4.527 -0.000 0.000 0.316 215 F C 0.537 176.168 175.800 -0.282 0.000 1.121 215 F CA -0.120 57.645 58.000 -0.391 0.000 0.911 215 F CB 2.395 41.078 39.000 -0.528 0.000 1.179 215 F HN 0.697 nan 8.300 nan 0.000 0.443 216 G N 0.690 109.431 108.800 -0.098 0.000 2.619 216 G HA2 0.560 4.520 3.960 -0.000 0.000 0.296 216 G HA3 0.560 4.520 3.960 -0.000 0.000 0.296 216 G C -1.756 173.130 174.900 -0.023 0.000 1.334 216 G CA -0.813 44.245 45.100 -0.070 0.000 0.934 216 G HN 0.594 nan 8.290 nan 0.000 0.476 217 S N -1.035 114.666 115.700 0.003 0.000 2.536 217 S HA 0.921 5.391 4.470 -0.000 0.000 0.287 217 S C -0.004 174.631 174.600 0.058 0.000 1.101 217 S CA 0.172 58.384 58.200 0.020 0.000 0.950 217 S CB 1.637 64.841 63.200 0.007 0.000 1.056 217 S HN 1.796 nan 8.310 nan 0.000 0.481 218 G N 2.638 111.489 108.800 0.085 0.000 2.506 218 G HA2 0.504 4.464 3.960 -0.000 0.000 0.292 218 G HA3 0.504 4.464 3.960 -0.000 0.000 0.292 218 G C -2.879 172.092 174.900 0.117 0.000 1.425 218 G CA -0.866 44.294 45.100 0.100 0.000 0.788 218 G HN 0.403 nan 8.290 nan 0.000 0.490 219 P HA 0.067 nan 4.420 nan 0.000 0.219 219 P C 0.986 178.357 177.300 0.118 0.000 1.150 219 P CA 1.632 64.793 63.100 0.101 0.000 0.814 219 P CB 0.165 31.911 31.700 0.076 0.000 0.787 220 T N -4.887 109.743 114.554 0.126 0.000 2.865 220 T HA 0.365 4.715 4.350 -0.000 0.000 0.294 220 T C 0.765 175.571 174.700 0.176 0.000 1.119 220 T CA -0.826 61.362 62.100 0.147 0.000 1.007 220 T CB 0.810 69.740 68.868 0.104 0.000 1.225 220 T HN -0.305 nan 8.240 nan 0.000 0.515 221 L N 1.010 122.355 121.223 0.203 0.000 2.012 221 L HA -0.017 4.323 4.340 -0.000 0.000 0.210 221 L C 2.180 179.174 176.870 0.206 0.000 1.073 221 L CA 1.924 56.890 54.840 0.210 0.000 0.748 221 L CB -1.332 40.851 42.059 0.207 0.000 0.891 221 L HN 0.770 nan 8.230 nan 0.000 0.431 222 D N -0.753 119.743 120.400 0.159 0.000 2.117 222 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 222 D C 2.108 178.529 176.300 0.201 0.000 0.987 222 D CA 0.993 55.084 54.000 0.151 0.000 0.829 222 D CB 0.084 40.936 40.800 0.088 0.000 0.961 222 D HN 0.429 nan 8.370 nan 0.000 0.460 223 E N 0.175 120.473 120.200 0.164 0.000 2.107 223 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 223 E C 2.062 178.766 176.600 0.173 0.000 0.982 223 E CA 0.877 57.371 56.400 0.156 0.000 0.809 223 E CB -0.397 29.376 29.700 0.122 0.000 0.756 223 E HN 0.271 nan 8.360 nan 0.000 0.459 224 T N 1.502 116.164 114.554 0.180 0.000 2.737 224 T HA -0.127 4.223 4.350 -0.000 0.000 0.265 224 T C 1.637 176.448 174.700 0.185 0.000 1.038 224 T CA 1.008 63.202 62.100 0.156 0.000 1.144 224 T CB -0.494 68.466 68.868 0.153 0.000 0.866 224 T HN 0.152 nan 8.240 nan 0.000 0.434 225 F N 2.069 122.092 119.950 0.122 0.000 2.095 225 F HA -0.019 4.508 4.527 -0.000 0.000 0.298 225 F C 2.463 178.364 175.800 0.168 0.000 1.104 225 F CA 1.447 59.546 58.000 0.164 0.000 1.232 225 F CB -0.682 38.417 39.000 0.164 0.000 0.987 225 F HN 0.194 nan 8.300 nan 0.000 0.475 226 G N 0.475 109.523 108.800 0.412 0.000 2.442 226 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.219 226 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.219 226 G C 1.533 176.533 174.900 0.168 0.000 1.141 226 G CA 1.011 46.289 45.100 0.296 0.000 0.763 226 G HN 0.446 nan 8.290 nan 0.000 0.554 227 L N 0.687 121.987 121.223 0.128 0.000 1.994 227 L HA 0.071 4.411 4.340 -0.000 0.000 0.208 227 L C 2.665 179.532 176.870 -0.005 0.000 1.071 227 L CA 1.463 56.363 54.840 0.100 0.000 0.745 227 L CB -0.439 41.669 42.059 0.082 0.000 0.892 227 L HN 0.258 nan 8.230 nan 0.000 0.431 228 I N -0.304 120.199 120.570 -0.112 0.000 2.226 228 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 228 I C 2.186 178.147 176.117 -0.260 0.000 1.100 228 I CA 1.568 62.700 61.300 -0.279 0.000 1.374 228 I CB -0.532 37.224 38.000 -0.407 0.000 1.057 228 I HN 0.351 nan 8.210 nan 0.000 0.413 229 D N 0.574 120.903 120.400 -0.120 0.000 2.144 229 D HA -0.156 4.484 4.640 -0.000 0.000 0.199 229 D C 2.106 178.470 176.300 0.106 0.000 0.984 229 D CA 1.493 55.553 54.000 0.099 0.000 0.834 229 D CB 0.047 40.996 40.800 0.248 0.000 0.955 229 D HN 0.187 nan 8.370 nan 0.000 0.465 230 T N -0.294 114.334 114.554 0.122 0.000 2.674 230 T HA -0.104 4.246 4.350 -0.000 0.000 0.265 230 T C 1.956 176.785 174.700 0.214 0.000 1.039 230 T CA 1.686 63.899 62.100 0.189 0.000 1.150 230 T CB -0.548 68.477 68.868 0.261 0.000 0.864 230 T HN 0.236 nan 8.240 nan 0.000 0.427 231 A N 1.457 124.362 122.820 0.142 0.000 1.908 231 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 231 A C 2.200 179.772 177.584 -0.019 0.000 1.181 231 A CA 2.095 54.134 52.037 0.003 0.000 0.627 231 A CB -0.596 18.185 19.000 -0.366 0.000 0.818 231 A HN 0.496 nan 8.150 nan 0.000 0.445 232 E N -0.026 120.117 120.200 -0.095 0.000 2.208 232 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 232 E C 1.878 178.505 176.600 0.044 0.000 0.988 232 E CA 1.526 57.870 56.400 -0.092 0.000 0.828 232 E CB -0.117 29.411 29.700 -0.285 0.000 0.763 232 E HN 0.433 nan 8.360 nan 0.000 0.478 233 K N 0.055 120.511 120.400 0.093 0.000 2.057 233 K HA -0.003 4.316 4.320 -0.000 0.000 0.206 233 K C 2.186 178.835 176.600 0.083 0.000 1.050 233 K CA 1.652 58.002 56.287 0.106 0.000 0.935 233 K CB -0.947 31.622 32.500 0.116 0.000 0.715 233 K HN 0.087 nan 8.250 nan 0.000 0.439 234 S N -0.396 115.365 115.700 0.101 0.000 2.356 234 S HA -0.107 4.363 4.470 -0.000 0.000 0.223 234 S C 1.954 176.591 174.600 0.061 0.000 1.032 234 S CA 1.432 59.691 58.200 0.099 0.000 1.005 234 S CB -0.618 62.690 63.200 0.180 0.000 0.867 234 S HN 0.470 nan 8.310 nan 0.000 0.449 235 A N 0.878 123.739 122.820 0.069 0.000 1.902 235 A HA -0.180 4.139 4.320 -0.000 0.000 0.217 235 A C 2.167 179.773 177.584 0.037 0.000 1.181 235 A CA 1.909 53.982 52.037 0.060 0.000 0.623 235 A CB -1.002 18.040 19.000 0.070 0.000 0.818 235 A HN 0.736 nan 8.150 nan 0.000 0.443 236 Q N -0.227 119.600 119.800 0.045 0.000 2.096 236 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 236 Q C 1.990 177.994 176.000 0.006 0.000 0.982 236 Q CA 2.123 57.950 55.803 0.041 0.000 0.850 236 Q CB -0.246 28.531 28.738 0.065 0.000 0.901 236 Q HN 0.424 nan 8.270 nan 0.000 0.422 237 V N 1.174 121.084 119.914 -0.006 0.000 2.295 237 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 237 V C 2.399 178.417 176.094 -0.127 0.000 1.049 237 V CA 1.713 63.986 62.300 -0.044 0.000 1.024 237 V CB -0.608 31.196 31.823 -0.031 0.000 0.648 237 V HN 0.400 nan 8.190 nan 0.000 0.447 238 L N -0.354 120.767 121.223 -0.169 0.000 2.012 238 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 238 L C 2.490 179.131 176.870 -0.382 0.000 1.073 238 L CA 1.287 55.882 54.840 -0.409 0.000 0.748 238 L CB -0.820 41.055 42.059 -0.308 0.000 0.891 238 L HN 0.203 nan 8.230 nan 0.000 0.431 239 V N -0.100 119.757 119.914 -0.095 0.000 2.407 239 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 239 V C 2.474 178.564 176.094 -0.007 0.000 1.055 239 V CA 1.777 64.090 62.300 0.022 0.000 1.049 239 V CB -0.543 31.319 31.823 0.066 0.000 0.662 239 V HN 0.426 nan 8.190 nan 0.000 0.455 240 K N -0.396 119.978 120.400 -0.045 0.000 2.025 240 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 240 K C 2.065 178.632 176.600 -0.055 0.000 1.049 240 K CA 1.260 57.528 56.287 -0.032 0.000 0.933 240 K CB -0.382 32.101 32.500 -0.027 0.000 0.714 240 K HN 0.305 nan 8.250 nan 0.000 0.438 241 V N 0.783 120.609 119.914 -0.148 0.000 2.295 241 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 241 V C 1.946 177.996 176.094 -0.073 0.000 1.049 241 V CA 1.723 63.924 62.300 -0.165 0.000 1.024 241 V CB -0.646 31.008 31.823 -0.281 0.000 0.648 241 V HN 0.310 nan 8.190 nan 0.000 0.447 242 Y N 0.313 120.613 120.300 -0.000 0.000 2.224 242 Y HA -0.197 4.353 4.550 -0.000 0.000 0.289 242 Y C 2.778 178.678 175.900 0.000 0.000 1.146 242 Y CA 0.988 59.087 58.100 -0.003 0.000 1.182 242 Y CB -0.328 38.128 38.460 -0.007 0.000 0.983 242 Y HN 0.202 nan 8.280 nan 0.000 0.524 243 S N -0.079 115.704 115.700 0.138 0.000 2.474 243 S HA -0.115 4.355 4.470 -0.000 0.000 0.235 243 S C 1.519 176.152 174.600 0.055 0.000 0.997 243 S CA 0.961 59.209 58.200 0.079 0.000 0.949 243 S CB -0.214 63.017 63.200 0.052 0.000 0.766 243 S HN 0.441 nan 8.310 nan 0.000 0.517 244 M N 0.281 119.909 119.600 0.047 0.000 2.431 244 M HA 0.207 4.686 4.480 -0.000 0.000 0.237 244 M C 1.404 177.729 176.300 0.042 0.000 1.130 244 M CA 0.284 55.603 55.300 0.032 0.000 1.002 244 M CB 0.506 33.115 32.600 0.014 0.000 1.524 244 M HN 0.476 nan 8.290 nan 0.000 0.482 245 G N 0.211 109.050 108.800 0.065 0.000 2.184 245 G HA2 -0.045 3.914 3.960 -0.000 0.000 0.206 245 G HA3 -0.045 3.914 3.960 -0.000 0.000 0.206 245 G C 0.371 175.325 174.900 0.091 0.000 0.995 245 G CA -0.304 44.834 45.100 0.064 0.000 0.651 245 G HN 0.891 nan 8.290 nan 0.000 0.511 246 G N -0.899 107.981 108.800 0.135 0.000 2.555 246 G HA2 0.258 4.218 3.960 -0.000 0.000 0.686 246 G HA3 0.258 4.218 3.960 -0.000 0.000 0.686 246 G C -0.101 174.860 174.900 0.101 0.000 1.275 246 G CA -0.107 45.105 45.100 0.188 0.000 0.871 246 G HN 1.036 nan 8.290 nan 0.000 0.603 247 M N 0.998 120.665 119.600 0.112 0.000 2.246 247 M HA 0.208 4.688 4.480 -0.000 0.000 0.350 247 M C 1.634 177.960 176.300 0.043 0.000 1.406 247 M CA 0.547 55.878 55.300 0.053 0.000 1.089 247 M CB 0.906 33.541 32.600 0.059 0.000 1.782 247 M HN 0.705 nan 8.290 nan 0.000 0.457 248 K N 2.900 123.316 120.400 0.026 0.000 2.352 248 K HA 0.068 4.388 4.320 -0.000 0.000 0.194 248 K C 0.000 176.612 176.600 0.020 0.000 1.038 248 K CA 0.505 56.806 56.287 0.023 0.000 1.023 248 K CB 0.687 33.199 32.500 0.019 0.000 0.840 248 K HN 0.725 nan 8.250 nan 0.000 0.519 249 Q N -0.122 119.689 119.800 0.018 0.000 2.482 249 Q HA 0.362 4.702 4.340 -0.000 0.000 0.286 249 Q C -1.232 174.779 176.000 0.017 0.000 1.007 249 Q CA -0.755 55.059 55.803 0.017 0.000 0.801 249 Q CB 1.868 30.614 28.738 0.013 0.000 1.455 249 Q HN 0.019 nan 8.270 nan 0.000 0.398 250 T N -0.653 113.913 114.554 0.020 0.000 2.693 250 T HA 0.515 4.865 4.350 -0.000 0.000 0.304 250 T C -1.127 173.589 174.700 0.026 0.000 1.471 250 T CA -0.698 61.416 62.100 0.022 0.000 0.993 250 T CB 0.994 69.881 68.868 0.033 0.000 1.554 250 T HN 0.552 nan 8.240 nan 0.000 0.496 251 I N 3.529 124.118 120.570 0.031 0.000 2.517 251 I HA 0.263 4.433 4.170 -0.000 0.000 0.285 251 I C 1.192 177.335 176.117 0.043 0.000 1.106 251 I CA -0.217 61.102 61.300 0.031 0.000 1.402 251 I CB 0.976 38.993 38.000 0.029 0.000 1.399 251 I HN 0.664 nan 8.210 nan 0.000 0.535 252 S N 6.620 122.340 115.700 0.034 0.000 2.669 252 S HA 0.297 4.766 4.470 -0.000 0.000 0.270 252 S C 1.186 175.813 174.600 0.046 0.000 1.225 252 S CA -0.662 57.562 58.200 0.040 0.000 0.991 252 S CB 1.672 64.890 63.200 0.029 0.000 0.987 252 S HN 0.713 nan 8.310 nan 0.000 0.552 253 R N 0.497 121.030 120.500 0.054 0.000 2.091 253 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 253 R C 2.242 178.562 176.300 0.035 0.000 1.136 253 R CA 2.035 58.171 56.100 0.060 0.000 0.959 253 R CB -0.667 29.671 30.300 0.062 0.000 0.856 253 R HN 0.958 nan 8.270 nan 0.000 0.437 254 E N 0.347 120.563 120.200 0.026 0.000 2.058 254 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 254 E C 1.686 178.289 176.600 0.005 0.000 0.997 254 E CA 1.682 58.090 56.400 0.015 0.000 0.801 254 E CB 0.058 29.767 29.700 0.014 0.000 0.746 254 E HN 0.456 nan 8.360 nan 0.000 0.450 255 E N 0.294 120.497 120.200 0.005 0.000 2.072 255 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 255 E C 2.307 178.892 176.600 -0.025 0.000 0.985 255 E CA 0.963 57.360 56.400 -0.004 0.000 0.801 255 E CB -0.067 29.634 29.700 0.001 0.000 0.750 255 E HN 0.308 nan 8.360 nan 0.000 0.452 256 L N 0.615 121.819 121.223 -0.033 0.000 2.042 256 L HA -0.235 4.104 4.340 -0.000 0.000 0.210 256 L C 2.434 179.239 176.870 -0.108 0.000 1.076 256 L CA 1.106 55.888 54.840 -0.097 0.000 0.749 256 L CB -0.418 41.599 42.059 -0.069 0.000 0.893 256 L HN 0.169 nan 8.230 nan 0.000 0.432 257 I N -0.257 120.282 120.570 -0.051 0.000 2.226 257 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 257 I C 2.788 178.887 176.117 -0.031 0.000 1.100 257 I CA 1.220 62.496 61.300 -0.039 0.000 1.374 257 I CB -0.462 37.533 38.000 -0.009 0.000 1.057 257 I HN 0.192 nan 8.210 nan 0.000 0.413 258 A N 0.486 123.294 122.820 -0.019 0.000 1.940 258 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 258 A C 2.257 179.844 177.584 0.006 0.000 1.176 258 A CA 1.603 53.635 52.037 -0.008 0.000 0.631 258 A CB -0.802 18.196 19.000 -0.003 0.000 0.814 258 A HN 0.388 nan 8.150 nan 0.000 0.446 259 L N 0.001 121.226 121.223 0.004 0.000 2.017 259 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 259 L C 2.449 179.364 176.870 0.075 0.000 1.073 259 L CA 2.361 57.232 54.840 0.051 0.000 0.745 259 L CB -1.029 40.998 42.059 -0.053 0.000 0.894 259 L HN 0.302 nan 8.230 nan 0.000 0.432 260 G N -0.992 107.785 108.800 -0.038 0.000 2.418 260 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 260 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 260 G C 1.718 176.626 174.900 0.013 0.000 1.158 260 G CA 0.794 45.869 45.100 -0.041 0.000 0.771 260 G HN 0.361 nan 8.290 nan 0.000 0.545 261 K N -0.051 120.348 120.400 -0.001 0.000 2.002 261 K HA -0.082 4.238 4.320 -0.000 0.000 0.209 261 K C 2.607 179.188 176.600 -0.031 0.000 1.048 261 K CA 1.261 57.541 56.287 -0.013 0.000 0.930 261 K CB -0.124 32.364 32.500 -0.020 0.000 0.714 261 K HN 0.171 nan 8.250 nan 0.000 0.438 262 R N 0.371 120.848 120.500 -0.039 0.000 2.120 262 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 262 R C 1.267 177.354 176.300 -0.356 0.000 1.123 262 R CA 1.447 57.429 56.100 -0.197 0.000 0.975 262 R CB -0.190 29.963 30.300 -0.246 0.000 0.866 262 R HN 0.073 nan 8.270 nan 0.000 0.446 263 F N -0.238 119.677 119.950 -0.059 0.000 2.664 263 F HA 0.374 4.901 4.527 -0.000 0.000 0.303 263 F C 1.212 176.984 175.800 -0.046 0.000 1.092 263 F CA 0.289 58.257 58.000 -0.054 0.000 1.305 263 F CB 0.673 39.632 39.000 -0.069 0.000 1.054 263 F HN 0.226 nan 8.300 nan 0.000 0.565 264 G N 1.608 110.439 108.800 0.051 0.000 2.314 264 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.292 264 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.292 264 G C -0.499 174.424 174.900 0.039 0.000 1.059 264 G CA 0.229 45.344 45.100 0.026 0.000 0.982 264 G HN 0.244 nan 8.290 nan 0.000 0.505 265 V N -0.084 119.851 119.914 0.034 0.000 2.789 265 V HA 0.850 4.970 4.120 -0.000 0.000 0.311 265 V C 0.365 176.457 176.094 -0.003 0.000 1.073 265 V CA 0.081 62.391 62.300 0.017 0.000 0.921 265 V CB 2.415 34.243 31.823 0.010 0.000 1.009 265 V HN 0.886 nan 8.190 nan 0.000 0.426 266 T N 5.816 120.377 114.554 0.011 0.000 2.821 266 T HA 0.571 4.921 4.350 -0.000 0.000 0.307 266 T C -2.604 172.120 174.700 0.040 0.000 1.034 266 T CA -1.726 60.385 62.100 0.018 0.000 0.953 266 T CB 1.227 70.113 68.868 0.029 0.000 0.968 266 T HN 0.440 nan 8.240 nan 0.000 0.462 267 P HA 0.172 nan 4.420 nan 0.000 0.268 267 P C -0.036 177.427 177.300 0.273 0.000 1.205 267 P CA -0.759 62.376 63.100 0.058 0.000 0.771 267 P CB 0.317 31.925 31.700 -0.152 0.000 0.858 268 L N 2.927 124.439 121.223 0.483 0.000 2.700 268 L HA -0.018 4.322 4.340 -0.000 0.000 0.276 268 L C 1.490 178.539 176.870 0.298 0.000 1.200 268 L CA 0.530 55.584 54.840 0.356 0.000 0.951 268 L CB -0.503 41.755 42.059 0.331 0.000 1.226 268 L HN 0.572 nan 8.230 nan 0.000 0.489 269 A N 3.398 126.328 122.820 0.183 0.000 1.883 269 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 269 A C 2.191 179.849 177.584 0.124 0.000 1.186 269 A CA 2.140 54.262 52.037 0.141 0.000 0.624 269 A CB -0.989 18.068 19.000 0.094 0.000 0.822 269 A HN 0.988 nan 8.150 nan 0.000 0.444 270 S N 0.411 116.169 115.700 0.096 0.000 2.370 270 S HA -0.080 4.390 4.470 -0.000 0.000 0.226 270 S C 2.074 176.703 174.600 0.049 0.000 1.033 270 S CA 1.537 59.774 58.200 0.061 0.000 1.011 270 S CB -0.814 62.411 63.200 0.042 0.000 0.852 270 S HN 0.991 nan 8.310 nan 0.000 0.457 271 A N 1.312 124.150 122.820 0.030 0.000 1.968 271 A HA 0.281 4.601 4.320 -0.000 0.000 0.217 271 A C 2.244 179.916 177.584 0.147 0.000 1.169 271 A CA 0.846 52.858 52.037 -0.043 0.000 0.638 271 A CB -0.613 18.133 19.000 -0.422 0.000 0.812 271 A HN 0.507 nan 8.150 nan 0.000 0.446 272 L N -0.964 120.429 121.223 0.284 0.000 2.156 272 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 272 L C 2.953 179.915 176.870 0.153 0.000 1.095 272 L CA 1.082 56.092 54.840 0.283 0.000 0.770 272 L CB -0.486 41.721 42.059 0.248 0.000 0.914 272 L HN 0.467 nan 8.230 nan 0.000 0.439 273 A N -0.099 122.789 122.820 0.114 0.000 1.972 273 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 273 A C 1.252 178.874 177.584 0.065 0.000 1.169 273 A CA 0.625 52.708 52.037 0.076 0.000 0.635 273 A CB -0.363 18.672 19.000 0.060 0.000 0.810 273 A HN 0.211 nan 8.150 nan 0.000 0.446 274 L N 0.000 121.261 121.223 0.063 0.000 2.949 274 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 274 L CA 0.000 54.869 54.840 0.048 0.000 0.813 274 L CB 0.000 42.081 42.059 0.037 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502