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 1ebp_1_B DATA FIRST_RESID 10 DATA SEQUENCE KFESKAALLA ARGPEELLcF TERLEDLVcF WEEAASAGVG PGNYSFSYQL DATA SEQUENCE EDEPWKLcRL HQAPTARGAV RFWcSLPTAD TSSFVPLELR VTAASGAPRY DATA SEQUENCE HRVIHINEVV LLDAPVGLVA RLADESGHVV LRWLPPPETP MTSHIRYEVD DATA SEQUENCE VSAGNGAGSV QRVEILEGRT ECVLSNLRGR TRYTFAVRAR MAEPSFGGFW DATA SEQUENCE SAWSEPVSLL T 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.668 176.600 0.113 0.000 0.988 10 K CA 0.000 56.330 56.287 0.071 0.000 0.838 10 K CB 0.000 32.519 32.500 0.032 0.000 1.064 11 F N 1.880 121.827 119.950 -0.006 0.000 2.123 11 F HA 0.233 4.760 4.527 0.000 0.000 0.289 11 F C 1.962 177.759 175.800 -0.005 0.000 1.099 11 F CA 1.800 59.797 58.000 -0.006 0.000 1.234 11 F CB -0.210 38.785 39.000 -0.008 0.000 1.034 11 F HN 0.138 nan 8.300 nan 0.000 0.479 12 E N 0.113 120.514 120.200 0.335 0.000 2.085 12 E HA -0.210 4.140 4.350 0.000 0.000 0.194 12 E C 2.414 179.097 176.600 0.139 0.000 0.994 12 E CA 1.838 58.332 56.400 0.157 0.000 0.801 12 E CB -0.632 29.093 29.700 0.041 0.000 0.743 12 E HN 0.342 nan 8.360 nan 0.000 0.453 13 S N -0.201 115.566 115.700 0.113 0.000 2.353 13 S HA -0.204 4.266 4.470 0.000 0.000 0.222 13 S C 1.847 176.484 174.600 0.062 0.000 1.035 13 S CA 1.629 59.870 58.200 0.068 0.000 1.025 13 S CB -0.269 62.959 63.200 0.048 0.000 0.902 13 S HN 0.281 nan 8.310 nan 0.000 0.440 14 K N 0.729 121.167 120.400 0.063 0.000 2.283 14 K HA 0.112 4.432 4.320 0.000 0.000 0.202 14 K C 2.309 178.933 176.600 0.041 0.000 1.048 14 K CA 0.766 57.067 56.287 0.023 0.000 0.948 14 K CB -0.324 32.154 32.500 -0.038 0.000 0.742 14 K HN 0.498 nan 8.250 nan 0.000 0.458 15 A N 1.593 124.477 122.820 0.107 0.000 1.933 15 A HA -0.110 4.210 4.320 0.000 0.000 0.218 15 A C 2.344 179.972 177.584 0.073 0.000 1.175 15 A CA 1.771 53.880 52.037 0.120 0.000 0.628 15 A CB -0.448 18.670 19.000 0.196 0.000 0.814 15 A HN 0.313 nan 8.150 nan 0.000 0.444 16 A N -0.374 122.483 122.820 0.062 0.000 1.873 16 A HA 0.033 4.353 4.320 0.000 0.000 0.215 16 A C 1.958 179.564 177.584 0.036 0.000 1.186 16 A CA 1.550 53.613 52.037 0.044 0.000 0.616 16 A CB -0.651 18.370 19.000 0.035 0.000 0.823 16 A HN 0.392 nan 8.150 nan 0.000 0.442 17 L N -0.803 120.438 121.223 0.030 0.000 2.089 17 L HA -0.203 4.137 4.340 0.000 0.000 0.213 17 L C 2.306 179.192 176.870 0.026 0.000 1.079 17 L CA 1.521 56.376 54.840 0.025 0.000 0.758 17 L CB -0.611 41.458 42.059 0.016 0.000 0.891 17 L HN 0.345 nan 8.230 nan 0.000 0.433 18 L N -1.415 119.824 121.223 0.027 0.000 2.416 18 L HA 0.163 4.503 4.340 0.000 0.000 0.216 18 L C 1.485 178.374 176.870 0.032 0.000 1.098 18 L CA 0.202 55.057 54.840 0.026 0.000 0.840 18 L CB -0.305 41.766 42.059 0.019 0.000 0.981 18 L HN 0.111 nan 8.230 nan 0.000 0.462 19 A N 1.131 123.974 122.820 0.038 0.000 2.981 19 A HA 0.525 4.846 4.320 0.000 0.000 0.280 19 A C 0.694 178.301 177.584 0.039 0.000 1.743 19 A CA -0.176 51.885 52.037 0.039 0.000 1.430 19 A CB -0.922 18.104 19.000 0.043 0.000 1.085 19 A HN 0.205 nan 8.150 nan 0.000 0.597 20 A N 2.603 125.445 122.820 0.037 0.000 2.524 20 A HA 0.444 4.764 4.320 0.000 0.000 0.250 20 A C 0.806 178.415 177.584 0.041 0.000 1.078 20 A CA -0.039 52.022 52.037 0.040 0.000 0.761 20 A CB 0.077 19.099 19.000 0.038 0.000 1.012 20 A HN 0.835 nan 8.150 nan 0.000 0.500 21 R N 1.619 122.147 120.500 0.046 0.000 2.524 21 R HA 0.646 4.987 4.340 0.000 0.000 0.236 21 R C 1.200 177.528 176.300 0.047 0.000 1.240 21 R CA 0.266 56.393 56.100 0.046 0.000 1.111 21 R CB 0.239 30.569 30.300 0.050 0.000 1.436 21 R HN 0.742 nan 8.270 nan 0.000 0.573 22 G N -0.237 108.591 108.800 0.046 0.000 3.019 22 G HA2 0.419 4.379 3.960 0.000 0.000 0.152 22 G HA3 0.419 4.379 3.960 0.000 0.000 0.152 22 G C -1.865 173.068 174.900 0.056 0.000 1.320 22 G CA -0.903 44.225 45.100 0.047 0.000 1.013 22 G HN 0.400 nan 8.290 nan 0.000 0.593 23 P HA 0.056 nan 4.420 nan 0.000 0.272 23 P C -0.001 177.343 177.300 0.074 0.000 1.194 23 P CA 0.189 63.328 63.100 0.065 0.000 0.777 23 P CB 0.318 32.051 31.700 0.055 0.000 0.814 24 E N 1.640 121.903 120.200 0.104 0.000 2.349 24 E HA 0.298 4.648 4.350 0.000 0.000 0.262 24 E C -0.478 176.159 176.600 0.061 0.000 1.088 24 E CA -0.300 56.174 56.400 0.123 0.000 0.899 24 E CB 1.379 31.218 29.700 0.232 0.000 1.044 24 E HN 0.552 nan 8.360 nan 0.000 0.420 25 E N 0.955 121.113 120.200 -0.070 0.000 2.388 25 E HA 0.292 4.642 4.350 0.000 0.000 0.280 25 E C -1.391 174.919 176.600 -0.482 0.000 1.019 25 E CA -0.668 55.594 56.400 -0.230 0.000 0.806 25 E CB 1.736 31.361 29.700 -0.124 0.000 1.246 25 E HN 0.496 nan 8.360 nan 0.000 0.443 26 L N 5.031 125.851 121.223 -0.672 0.000 2.315 26 L HA 0.396 4.736 4.340 0.000 0.000 0.283 26 L C -1.146 175.536 176.870 -0.312 0.000 1.089 26 L CA -0.271 54.228 54.840 -0.568 0.000 0.833 26 L CB 0.142 41.875 42.059 -0.544 0.000 1.170 26 L HN 0.467 nan 8.230 nan 0.000 0.442 27 L N 5.278 126.257 121.223 -0.406 0.000 2.305 27 L HA 0.439 4.779 4.340 0.000 0.000 0.284 27 L C -0.719 176.160 176.870 0.014 0.000 1.013 27 L CA -0.496 54.184 54.840 -0.267 0.000 0.819 27 L CB 1.719 43.484 42.059 -0.490 0.000 1.227 27 L HN 0.643 nan 8.230 nan 0.000 0.417 28 c N 3.397 122.101 118.600 0.175 0.000 2.493 28 c HA 0.844 5.414 4.570 0.000 0.000 0.326 28 c C -0.394 173.931 174.090 0.392 0.000 1.200 28 c CA -0.815 55.652 56.329 0.231 0.000 1.739 28 c CB 1.210 43.819 42.510 0.165 0.000 2.300 28 c HN 0.691 nan 8.230 nan 0.000 0.500 29 F N -0.227 119.841 119.950 0.198 0.000 2.693 29 F HA 0.747 5.275 4.527 0.000 0.000 0.309 29 F C -0.851 175.015 175.800 0.111 0.000 1.129 29 F CA -0.577 57.549 58.000 0.210 0.000 0.948 29 F CB 1.281 40.402 39.000 0.202 0.000 1.315 29 F HN 0.475 nan 8.300 nan 0.000 0.447 30 T N 0.507 115.277 114.554 0.361 0.000 2.893 30 T HA 0.442 4.792 4.350 0.000 0.000 0.293 30 T C -0.226 174.625 174.700 0.252 0.000 1.027 30 T CA -0.243 61.956 62.100 0.164 0.000 0.988 30 T CB 1.854 70.751 68.868 0.048 0.000 1.043 30 T HN 0.883 nan 8.240 nan 0.000 0.461 31 E N 2.260 122.562 120.200 0.169 0.000 2.152 31 E HA 0.204 4.554 4.350 0.000 0.000 0.195 31 E C 0.579 177.199 176.600 0.034 0.000 0.934 31 E CA 0.003 56.481 56.400 0.131 0.000 0.869 31 E CB 0.415 30.199 29.700 0.140 0.000 0.842 31 E HN 0.328 nan 8.360 nan 0.000 0.472 32 R N 0.246 120.750 120.500 0.007 0.000 2.748 32 R HA 0.431 4.771 4.340 0.000 0.000 0.220 32 R C -0.023 176.248 176.300 -0.048 0.000 1.404 32 R CA -0.386 55.696 56.100 -0.030 0.000 1.039 32 R CB 0.388 30.674 30.300 -0.024 0.000 1.904 32 R HN -0.064 nan 8.270 nan 0.000 0.529 33 L N 2.379 123.562 121.223 -0.066 0.000 2.825 33 L HA 0.366 4.706 4.340 0.000 0.000 0.236 33 L C -0.298 176.537 176.870 -0.059 0.000 1.301 33 L CA 0.172 54.969 54.840 -0.072 0.000 0.977 33 L CB 0.041 42.039 42.059 -0.101 0.000 1.300 33 L HN 0.749 nan 8.230 nan 0.000 0.486 34 E N 0.399 120.569 120.200 -0.050 0.000 3.601 34 E HA 0.114 4.464 4.350 0.000 0.000 0.142 34 E C -1.393 175.179 176.600 -0.047 0.000 0.966 34 E CA -0.372 56.001 56.400 -0.045 0.000 1.527 34 E CB 0.476 30.157 29.700 -0.032 0.000 1.089 34 E HN 0.440 nan 8.360 nan 0.000 0.383 35 D N 0.304 120.668 120.400 -0.060 0.000 2.663 35 D HA 0.485 5.125 4.640 0.000 0.000 0.233 35 D C -1.269 174.967 176.300 -0.106 0.000 1.240 35 D CA -0.695 53.259 54.000 -0.077 0.000 0.774 35 D CB 2.013 42.771 40.800 -0.070 0.000 1.443 35 D HN 0.073 nan 8.370 nan 0.000 0.441 36 L N 0.591 121.730 121.223 -0.142 0.000 2.543 36 L HA 0.487 4.827 4.340 0.000 0.000 0.265 36 L C -1.995 174.746 176.870 -0.214 0.000 0.945 36 L CA -0.431 54.306 54.840 -0.173 0.000 0.869 36 L CB 1.961 43.936 42.059 -0.141 0.000 1.294 36 L HN 0.464 nan 8.230 nan 0.000 0.405 37 V N 3.749 123.462 119.914 -0.335 0.000 2.540 37 V HA 0.651 4.771 4.120 0.000 0.000 0.302 37 V C -0.665 175.355 176.094 -0.123 0.000 1.035 37 V CA -0.471 61.655 62.300 -0.291 0.000 0.873 37 V CB 1.730 33.229 31.823 -0.539 0.000 0.992 37 V HN 0.893 nan 8.190 nan 0.000 0.428 38 c N 5.539 124.196 118.600 0.095 0.000 2.563 38 c HA 0.940 5.510 4.570 0.000 0.000 0.314 38 c C -0.476 173.931 174.090 0.528 0.000 1.199 38 c CA -0.850 55.664 56.329 0.309 0.000 1.564 38 c CB 0.870 43.611 42.510 0.384 0.000 2.173 38 c HN 0.883 nan 8.230 nan 0.000 0.485 39 F N 0.207 120.339 119.950 0.304 0.000 2.745 39 F HA 0.955 5.482 4.527 0.000 0.000 0.316 39 F C -1.255 174.789 175.800 0.406 0.000 1.155 39 F CA -1.478 56.728 58.000 0.343 0.000 0.937 39 F CB 0.632 39.771 39.000 0.232 0.000 1.361 39 F HN 0.768 nan 8.300 nan 0.000 0.472 40 W N -0.332 121.086 121.300 0.197 0.000 2.988 40 W HA 0.834 5.494 4.660 0.000 0.000 0.355 40 W C -2.413 174.293 176.519 0.313 0.000 1.233 40 W CA -1.032 56.322 57.345 0.016 0.000 1.176 40 W CB 1.282 30.727 29.460 -0.024 0.000 1.477 40 W HN 0.734 nan 8.180 nan 0.000 0.582 41 E N 1.268 121.704 120.200 0.393 0.000 2.308 41 E HA 0.379 4.729 4.350 0.000 0.000 0.275 41 E C -0.948 175.875 176.600 0.372 0.000 0.890 41 E CA -0.962 55.610 56.400 0.288 0.000 0.754 41 E CB 3.000 32.854 29.700 0.257 0.000 1.207 41 E HN 0.555 nan 8.360 nan 0.000 0.426 42 E N 0.581 120.979 120.200 0.330 0.000 2.446 42 E HA 0.738 5.088 4.350 0.000 0.000 0.269 42 E C -1.033 175.706 176.600 0.231 0.000 0.977 42 E CA -1.380 55.220 56.400 0.333 0.000 0.854 42 E CB 0.898 30.878 29.700 0.466 0.000 1.545 42 E HN 0.392 nan 8.360 nan 0.000 0.448 43 A N 0.621 123.564 122.820 0.205 0.000 2.488 43 A HA 0.506 4.826 4.320 0.000 0.000 0.249 43 A C 0.366 178.041 177.584 0.152 0.000 1.083 43 A CA 0.178 52.305 52.037 0.150 0.000 0.768 43 A CB -0.167 18.910 19.000 0.128 0.000 1.017 43 A HN 0.658 nan 8.150 nan 0.000 0.496 44 A N 2.751 125.636 122.820 0.108 0.000 2.524 44 A HA 0.492 4.812 4.320 0.000 0.000 0.250 44 A C 0.638 178.281 177.584 0.098 0.000 1.078 44 A CA 0.856 52.947 52.037 0.091 0.000 0.761 44 A CB -0.161 18.870 19.000 0.053 0.000 1.012 44 A HN 1.627 nan 8.150 nan 0.000 0.500 45 S N 1.658 117.428 115.700 0.116 0.000 2.540 45 S HA 0.615 5.085 4.470 0.000 0.000 0.275 45 S C -0.070 174.584 174.600 0.089 0.000 1.123 45 S CA -0.066 58.195 58.200 0.102 0.000 0.907 45 S CB 1.264 64.535 63.200 0.118 0.000 1.081 45 S HN 2.113 nan 8.310 nan 0.000 0.476 46 A N 2.429 125.287 122.820 0.064 0.000 2.581 46 A HA 0.382 4.702 4.320 0.000 0.000 0.257 46 A C 1.598 179.213 177.584 0.051 0.000 1.022 46 A CA 0.934 53.000 52.037 0.049 0.000 0.812 46 A CB -1.544 17.478 19.000 0.036 0.000 0.918 46 A HN 2.359 nan 8.150 nan 0.000 0.516 47 G N 1.581 110.410 108.800 0.048 0.000 2.380 47 G HA2 -0.189 3.771 3.960 0.000 0.000 0.298 47 G HA3 -0.189 3.771 3.960 0.000 0.000 0.298 47 G C 0.268 175.206 174.900 0.064 0.000 0.989 47 G CA 0.518 45.647 45.100 0.047 0.000 0.836 47 G HN 1.469 nan 8.290 nan 0.000 0.511 48 V N 0.963 120.938 119.914 0.103 0.000 2.322 48 V HA 0.613 4.733 4.120 0.000 0.000 0.258 48 V C 1.182 177.440 176.094 0.272 0.000 1.074 48 V CA 0.317 62.705 62.300 0.145 0.000 0.909 48 V CB 0.628 32.562 31.823 0.185 0.000 1.090 48 V HN 0.587 nan 8.190 nan 0.000 0.486 49 G N 5.393 114.330 108.800 0.228 0.000 2.887 49 G HA2 0.517 4.477 3.960 0.000 0.000 0.277 49 G HA3 0.517 4.477 3.960 0.000 0.000 0.277 49 G C -1.535 173.628 174.900 0.438 0.000 1.346 49 G CA -0.898 44.393 45.100 0.318 0.000 1.058 49 G HN 0.419 nan 8.290 nan 0.000 0.535 50 P HA -0.094 nan 4.420 nan 0.000 0.219 50 P C 1.813 179.207 177.300 0.157 0.000 1.146 50 P CA 1.584 64.897 63.100 0.355 0.000 0.808 50 P CB -0.108 31.717 31.700 0.208 0.000 0.779 51 G N 0.182 109.034 108.800 0.088 0.000 2.527 51 G HA2 -0.204 3.756 3.960 0.000 0.000 0.219 51 G HA3 -0.204 3.756 3.960 0.000 0.000 0.219 51 G C 1.338 176.211 174.900 -0.045 0.000 1.117 51 G CA 0.319 45.431 45.100 0.020 0.000 0.759 51 G HN 0.302 nan 8.290 nan 0.000 0.556 52 N N -0.897 117.730 118.700 -0.122 0.000 2.280 52 N HA 0.136 4.877 4.740 0.000 0.000 0.192 52 N C -0.748 174.434 175.510 -0.546 0.000 1.109 52 N CA 0.224 53.076 53.050 -0.330 0.000 0.855 52 N CB 0.581 38.811 38.487 -0.429 0.000 0.974 52 N HN 0.280 nan 8.380 nan 0.000 0.482 53 Y N -0.035 120.248 120.300 -0.028 0.000 2.605 53 Y HA 0.419 4.969 4.550 0.000 0.000 0.343 53 Y C 0.104 176.021 175.900 0.029 0.000 1.036 53 Y CA -1.588 56.503 58.100 -0.015 0.000 1.065 53 Y CB 1.748 40.228 38.460 0.034 0.000 1.288 53 Y HN -0.193 nan 8.280 nan 0.000 0.481 54 S N 1.131 116.971 115.700 0.233 0.000 2.619 54 S HA 0.598 5.068 4.470 0.000 0.000 0.280 54 S C -1.757 172.968 174.600 0.208 0.000 1.150 54 S CA -0.591 57.709 58.200 0.166 0.000 0.978 54 S CB 0.974 64.202 63.200 0.045 0.000 1.041 54 S HN 0.461 nan 8.310 nan 0.000 0.485 55 F N 3.293 123.324 119.950 0.135 0.000 2.308 55 F HA 0.639 5.166 4.527 0.000 0.000 0.370 55 F C -0.308 175.598 175.800 0.177 0.000 1.100 55 F CA -0.569 57.541 58.000 0.183 0.000 1.108 55 F CB 1.116 40.276 39.000 0.266 0.000 1.293 55 F HN 0.660 nan 8.300 nan 0.000 0.478 56 S N 6.493 122.342 115.700 0.249 0.000 2.442 56 S HA 0.536 5.007 4.470 0.000 0.000 0.297 56 S C -1.093 173.868 174.600 0.603 0.000 1.131 56 S CA -0.384 57.981 58.200 0.275 0.000 1.092 56 S CB 0.610 63.726 63.200 -0.139 0.000 0.998 56 S HN 0.600 nan 8.310 nan 0.000 0.478 57 Y N 0.749 121.415 120.300 0.610 0.000 2.602 57 Y HA 0.787 5.337 4.550 0.000 0.000 0.342 57 Y C -0.611 175.439 175.900 0.251 0.000 1.029 57 Y CA -1.227 57.157 58.100 0.473 0.000 1.080 57 Y CB 1.248 39.939 38.460 0.384 0.000 1.284 57 Y HN 0.536 nan 8.280 nan 0.000 0.485 58 Q N 2.630 122.527 119.800 0.162 0.000 2.331 58 Q HA 0.386 4.726 4.340 0.000 0.000 0.249 58 Q C -2.249 173.684 176.000 -0.111 0.000 0.913 58 Q CA -0.499 55.178 55.803 -0.210 0.000 0.874 58 Q CB 1.697 29.787 28.738 -1.081 0.000 1.384 58 Q HN 0.994 nan 8.270 nan 0.000 0.427 59 L N 3.050 124.273 121.223 -0.000 0.000 2.380 59 L HA 0.211 4.551 4.340 0.000 0.000 0.273 59 L C 0.675 177.484 176.870 -0.101 0.000 1.138 59 L CA -0.015 54.806 54.840 -0.031 0.000 0.832 59 L CB 0.867 42.934 42.059 0.014 0.000 1.124 59 L HN 0.725 nan 8.230 nan 0.000 0.454 60 E N 3.917 124.052 120.200 -0.107 0.000 2.820 60 E HA -0.181 4.169 4.350 0.000 0.000 0.251 60 E C -0.543 176.009 176.600 -0.081 0.000 0.944 60 E CA 0.293 56.629 56.400 -0.107 0.000 0.955 60 E CB 0.178 29.833 29.700 -0.075 0.000 0.904 60 E HN 0.573 nan 8.360 nan 0.000 0.513 61 D N 2.691 123.034 120.400 -0.095 0.000 2.873 61 D HA -0.136 4.504 4.640 0.000 0.000 0.228 61 D C -0.993 175.272 176.300 -0.058 0.000 1.122 61 D CA 1.049 55.010 54.000 -0.065 0.000 0.758 61 D CB -0.736 40.042 40.800 -0.036 0.000 1.094 61 D HN 0.492 nan 8.370 nan 0.000 0.434 62 E N -0.449 119.698 120.200 -0.087 0.000 2.369 62 E HA 0.470 4.820 4.350 0.000 0.000 0.270 62 E C -2.371 174.183 176.600 -0.077 0.000 0.909 62 E CA -1.596 54.771 56.400 -0.055 0.000 0.775 62 E CB 1.565 31.248 29.700 -0.029 0.000 1.270 62 E HN -0.058 nan 8.360 nan 0.000 0.445 63 P HA 0.030 nan 4.420 nan 0.000 0.269 63 P C -0.391 176.918 177.300 0.015 0.000 1.209 63 P CA -0.117 62.987 63.100 0.007 0.000 0.776 63 P CB 0.556 32.274 31.700 0.030 0.000 0.876 64 W N 2.532 123.803 121.300 -0.048 0.000 2.209 64 W HA 0.073 4.734 4.660 0.000 0.000 0.344 64 W C 0.936 177.357 176.519 -0.163 0.000 1.285 64 W CA 0.403 57.700 57.345 -0.080 0.000 1.267 64 W CB 0.457 29.881 29.460 -0.060 0.000 1.167 64 W HN 0.297 nan 8.180 nan 0.000 0.574 65 K N 2.661 123.111 120.400 0.083 0.000 2.443 65 K HA 0.652 4.972 4.320 0.000 0.000 0.251 65 K C -1.570 174.868 176.600 -0.270 0.000 0.972 65 K CA -1.105 55.010 56.287 -0.287 0.000 0.833 65 K CB 2.065 34.134 32.500 -0.719 0.000 1.317 65 K HN 0.394 nan 8.250 nan 0.000 0.441 66 L N 2.760 123.882 121.223 -0.169 0.000 2.376 66 L HA 0.553 4.894 4.340 0.000 0.000 0.275 66 L C -0.867 176.052 176.870 0.081 0.000 0.987 66 L CA -0.632 54.218 54.840 0.018 0.000 0.828 66 L CB 0.697 42.767 42.059 0.018 0.000 1.249 66 L HN 0.958 nan 8.230 nan 0.000 0.409 67 c N 1.878 120.617 118.600 0.232 0.000 2.345 67 c HA 0.693 5.263 4.570 0.000 0.000 0.370 67 c C 0.373 174.493 174.090 0.050 0.000 1.209 67 c CA -1.136 55.292 56.329 0.165 0.000 2.133 67 c CB 1.114 43.756 42.510 0.221 0.000 2.293 67 c HN 0.890 nan 8.230 nan 0.000 0.544 68 R N 0.938 121.409 120.500 -0.048 0.000 2.401 68 R HA 0.523 4.863 4.340 0.000 0.000 0.299 68 R C -0.273 175.797 176.300 -0.383 0.000 1.064 68 R CA -0.223 55.755 56.100 -0.203 0.000 1.000 68 R CB -0.042 30.099 30.300 -0.266 0.000 0.973 68 R HN 0.656 nan 8.270 nan 0.000 0.438 69 L N 3.368 124.414 121.223 -0.295 0.000 2.375 69 L HA 0.348 4.688 4.340 0.000 0.000 0.271 69 L C -0.150 176.399 176.870 -0.534 0.000 1.107 69 L CA -0.056 54.641 54.840 -0.239 0.000 0.806 69 L CB 0.907 43.007 42.059 0.069 0.000 1.146 69 L HN 0.729 nan 8.230 nan 0.000 0.447 70 H N 1.066 119.830 119.070 -0.511 0.000 2.906 70 H HA 0.670 5.226 4.556 0.000 0.000 0.337 70 H C -1.038 173.825 175.328 -0.774 0.000 1.257 70 H CA -0.761 54.800 56.048 -0.811 0.000 1.192 70 H CB 1.730 30.469 29.762 -1.704 0.000 1.912 70 H HN 0.486 nan 8.280 nan 0.000 0.573 71 Q N 0.631 120.128 119.800 -0.506 0.000 2.377 71 Q HA 0.716 5.056 4.340 0.000 0.000 0.279 71 Q C -2.048 173.837 176.000 -0.192 0.000 1.049 71 Q CA -0.921 54.598 55.803 -0.474 0.000 0.825 71 Q CB 2.948 31.381 28.738 -0.508 0.000 1.401 71 Q HN 0.785 nan 8.270 nan 0.000 0.404 72 A N 2.958 125.729 122.820 -0.082 0.000 2.601 72 A HA 0.831 5.151 4.320 0.000 0.000 0.291 72 A C -2.967 174.605 177.584 -0.019 0.000 1.075 72 A CA -1.016 51.044 52.037 0.039 0.000 0.671 72 A CB 2.034 21.171 19.000 0.228 0.000 1.277 72 A HN 0.489 nan 8.150 nan 0.000 0.417 73 P HA 0.572 nan 4.420 nan 0.000 0.287 73 P C -0.496 176.799 177.300 -0.009 0.000 1.279 73 P CA -0.218 62.869 63.100 -0.022 0.000 0.867 73 P CB 1.359 33.048 31.700 -0.017 0.000 1.127 74 T N 1.162 115.716 114.554 -0.000 0.000 2.910 74 T HA 0.267 4.617 4.350 0.000 0.000 0.293 74 T C 1.544 176.247 174.700 0.005 0.000 1.015 74 T CA 0.039 62.145 62.100 0.009 0.000 1.094 74 T CB 0.743 69.633 68.868 0.036 0.000 0.968 74 T HN 0.385 nan 8.240 nan 0.000 0.521 75 A N 2.899 125.718 122.820 -0.001 0.000 2.186 75 A HA -0.078 4.242 4.320 0.000 0.000 0.219 75 A C 2.006 179.596 177.584 0.010 0.000 1.159 75 A CA 1.216 53.254 52.037 0.000 0.000 0.680 75 A CB -0.313 18.684 19.000 -0.004 0.000 0.787 75 A HN 0.762 nan 8.150 nan 0.000 0.467 76 R N -1.805 118.707 120.500 0.019 0.000 2.393 76 R HA 0.280 4.620 4.340 0.000 0.000 0.244 76 R C 1.241 177.558 176.300 0.029 0.000 0.920 76 R CA 0.579 56.694 56.100 0.026 0.000 1.076 76 R CB 0.149 30.470 30.300 0.036 0.000 1.119 76 R HN 0.605 nan 8.270 nan 0.000 0.524 77 G N -0.018 108.796 108.800 0.024 0.000 2.176 77 G HA2 -0.315 3.645 3.960 0.000 0.000 0.253 77 G HA3 -0.315 3.645 3.960 0.000 0.000 0.253 77 G C 0.264 175.184 174.900 0.034 0.000 0.979 77 G CA 0.078 45.192 45.100 0.025 0.000 0.641 77 G HN 0.497 nan 8.290 nan 0.000 0.530 78 A N -0.614 122.232 122.820 0.044 0.000 2.246 78 A HA 0.918 5.238 4.320 0.000 0.000 0.291 78 A C 0.699 178.304 177.584 0.034 0.000 1.103 78 A CA 0.250 52.324 52.037 0.062 0.000 0.844 78 A CB 1.035 20.089 19.000 0.089 0.000 1.136 78 A HN 1.813 nan 8.150 nan 0.000 0.500 79 V N -1.636 118.296 119.914 0.031 0.000 2.769 79 V HA 0.837 4.957 4.120 0.000 0.000 0.312 79 V C -0.149 175.885 176.094 -0.100 0.000 1.058 79 V CA -0.983 61.268 62.300 -0.081 0.000 0.952 79 V CB 1.469 33.189 31.823 -0.172 0.000 1.019 79 V HN 0.991 nan 8.190 nan 0.000 0.445 80 R N 2.009 122.389 120.500 -0.200 0.000 2.561 80 R HA 0.622 4.962 4.340 0.000 0.000 0.297 80 R C -2.106 174.018 176.300 -0.294 0.000 0.969 80 R CA -0.569 55.483 56.100 -0.079 0.000 0.879 80 R CB 1.699 32.080 30.300 0.135 0.000 1.178 80 R HN 0.732 nan 8.270 nan 0.000 0.445 81 F N 5.048 124.768 119.950 -0.383 0.000 2.436 81 F HA 0.575 5.102 4.527 0.000 0.000 0.340 81 F C -0.260 175.367 175.800 -0.288 0.000 1.113 81 F CA -0.105 57.518 58.000 -0.629 0.000 1.022 81 F CB 1.272 39.409 39.000 -1.439 0.000 1.128 81 F HN 0.404 nan 8.300 nan 0.000 0.466 82 W N 2.383 123.709 121.300 0.042 0.000 3.118 82 W HA 0.630 5.291 4.660 0.000 0.000 0.328 82 W C -1.961 174.606 176.519 0.079 0.000 1.239 82 W CA -1.699 55.706 57.345 0.100 0.000 1.176 82 W CB 0.885 30.402 29.460 0.096 0.000 1.433 82 W HN 0.703 nan 8.180 nan 0.000 0.562 83 c N 1.562 120.291 118.600 0.215 0.000 2.634 83 c HA 0.805 5.375 4.570 0.000 0.000 0.313 83 c C -0.575 173.552 174.090 0.061 0.000 1.198 83 c CA -0.165 56.143 56.329 -0.035 0.000 1.605 83 c CB 1.637 43.769 42.510 -0.631 0.000 2.196 83 c HN 0.644 nan 8.230 nan 0.000 0.486 84 S N 4.808 120.564 115.700 0.093 0.000 2.659 84 S HA 0.572 5.042 4.470 0.000 0.000 0.312 84 S C -0.693 173.896 174.600 -0.018 0.000 1.114 84 S CA -0.511 57.715 58.200 0.043 0.000 1.063 84 S CB 0.373 63.650 63.200 0.128 0.000 0.996 84 S HN 0.729 nan 8.310 nan 0.000 0.478 85 L N 5.170 126.324 121.223 -0.114 0.000 2.426 85 L HA 0.327 4.667 4.340 0.000 0.000 0.271 85 L C -2.112 174.729 176.870 -0.048 0.000 1.169 85 L CA -1.656 53.097 54.840 -0.145 0.000 0.836 85 L CB 0.034 41.892 42.059 -0.334 0.000 1.112 85 L HN 0.405 nan 8.230 nan 0.000 0.465 86 P HA 0.119 nan 4.420 nan 0.000 0.276 86 P C 0.739 178.044 177.300 0.008 0.000 1.235 86 P CA -0.259 62.861 63.100 0.034 0.000 0.772 86 P CB 0.792 32.538 31.700 0.075 0.000 0.871 87 T N 2.364 116.917 114.554 -0.003 0.000 2.656 87 T HA -0.377 3.974 4.350 0.000 0.000 0.262 87 T C 1.764 176.460 174.700 -0.006 0.000 1.070 87 T CA 2.236 64.328 62.100 -0.013 0.000 1.160 87 T CB -1.181 67.683 68.868 -0.006 0.000 0.855 87 T HN 0.511 nan 8.240 nan 0.000 0.456 88 A N 1.617 124.446 122.820 0.014 0.000 2.054 88 A HA -0.222 4.098 4.320 0.000 0.000 0.223 88 A C 1.948 179.548 177.584 0.027 0.000 1.169 88 A CA 2.053 54.104 52.037 0.024 0.000 0.655 88 A CB -0.489 18.535 19.000 0.039 0.000 0.812 88 A HN 0.528 nan 8.150 nan 0.000 0.462 89 D N -1.364 119.052 120.400 0.027 0.000 2.398 89 D HA 0.045 4.685 4.640 0.000 0.000 0.210 89 D C 0.893 177.167 176.300 -0.044 0.000 1.094 89 D CA 0.994 55.010 54.000 0.027 0.000 0.839 89 D CB 0.033 40.893 40.800 0.100 0.000 0.963 89 D HN 0.559 nan 8.370 nan 0.000 0.506 90 T N -1.449 113.071 114.554 -0.056 0.000 3.406 90 T HA 0.183 4.533 4.350 0.000 0.000 0.244 90 T C 0.714 175.366 174.700 -0.080 0.000 0.949 90 T CA -0.371 61.680 62.100 -0.082 0.000 0.926 90 T CB -0.134 68.687 68.868 -0.078 0.000 1.089 90 T HN -0.306 nan 8.240 nan 0.000 0.604 91 S N 1.735 117.393 115.700 -0.069 0.000 2.565 91 S HA 0.447 4.917 4.470 0.000 0.000 0.276 91 S C 0.653 175.171 174.600 -0.136 0.000 1.326 91 S CA -0.593 57.557 58.200 -0.084 0.000 1.045 91 S CB 0.685 63.861 63.200 -0.039 0.000 0.918 91 S HN 0.634 nan 8.310 nan 0.000 0.505 92 S N 1.892 117.435 115.700 -0.261 0.000 2.686 92 S HA 0.499 4.969 4.470 0.000 0.000 0.270 92 S C -0.073 174.332 174.600 -0.324 0.000 1.194 92 S CA -0.533 57.389 58.200 -0.463 0.000 0.990 92 S CB -0.116 62.481 63.200 -1.005 0.000 1.029 92 S HN 0.707 nan 8.310 nan 0.000 0.560 93 F N -1.448 118.547 119.950 0.074 0.000 3.006 93 F HA -0.157 4.371 4.527 0.000 0.000 0.289 93 F C 0.170 176.042 175.800 0.119 0.000 0.772 93 F CA 0.312 58.361 58.000 0.081 0.000 1.162 93 F CB -2.723 36.275 39.000 -0.004 0.000 1.382 93 F HN 0.345 nan 8.300 nan 0.000 0.406 94 V N -4.255 115.769 119.914 0.183 0.000 2.841 94 V HA 0.837 4.958 4.120 0.000 0.000 0.310 94 V C -2.689 173.258 176.094 -0.245 0.000 1.090 94 V CA -2.676 59.641 62.300 0.027 0.000 0.930 94 V CB 2.442 34.264 31.823 -0.002 0.000 1.014 94 V HN -0.192 nan 8.190 nan 0.000 0.425 95 P HA 0.294 nan 4.420 nan 0.000 0.269 95 P C -0.586 176.571 177.300 -0.239 0.000 1.252 95 P CA 0.175 63.022 63.100 -0.422 0.000 0.780 95 P CB 0.321 31.899 31.700 -0.202 0.000 0.829 96 L N 3.723 124.810 121.223 -0.227 0.000 2.257 96 L HA 0.301 4.641 4.340 0.000 0.000 0.290 96 L C 0.557 177.399 176.870 -0.047 0.000 1.044 96 L CA -0.503 54.276 54.840 -0.102 0.000 0.810 96 L CB 0.787 42.803 42.059 -0.073 0.000 1.193 96 L HN 0.338 nan 8.230 nan 0.000 0.425 97 E N 5.218 125.405 120.200 -0.021 0.000 2.200 97 E HA 0.476 4.826 4.350 0.000 0.000 0.283 97 E C -1.468 175.251 176.600 0.198 0.000 1.015 97 E CA -0.558 55.880 56.400 0.062 0.000 0.819 97 E CB 1.152 30.869 29.700 0.028 0.000 1.081 97 E HN 0.530 nan 8.360 nan 0.000 0.397 98 L N 4.269 125.626 121.223 0.224 0.000 2.346 98 L HA 0.628 4.968 4.340 0.000 0.000 0.274 98 L C -0.262 176.707 176.870 0.164 0.000 1.007 98 L CA -0.864 54.084 54.840 0.180 0.000 0.818 98 L CB 1.970 44.069 42.059 0.066 0.000 1.284 98 L HN 0.479 nan 8.230 nan 0.000 0.424 99 R N 1.475 121.961 120.500 -0.023 0.000 2.510 99 R HA 0.613 4.953 4.340 0.000 0.000 0.294 99 R C -1.668 174.452 176.300 -0.300 0.000 1.056 99 R CA -0.415 55.631 56.100 -0.090 0.000 0.918 99 R CB 2.259 32.511 30.300 -0.080 0.000 1.187 99 R HN 0.338 nan 8.270 nan 0.000 0.437 100 V N 3.227 122.965 119.914 -0.294 0.000 2.384 100 V HA 0.529 4.649 4.120 0.000 0.000 0.287 100 V C -0.294 175.645 176.094 -0.258 0.000 1.020 100 V CA -0.377 61.727 62.300 -0.326 0.000 0.850 100 V CB 1.918 33.462 31.823 -0.464 0.000 0.987 100 V HN 0.753 nan 8.190 nan 0.000 0.436 101 T N 3.777 118.249 114.554 -0.138 0.000 2.876 101 T HA 0.711 5.061 4.350 0.000 0.000 0.289 101 T C 0.033 174.753 174.700 0.033 0.000 1.014 101 T CA -0.326 61.714 62.100 -0.100 0.000 0.986 101 T CB 1.877 70.670 68.868 -0.125 0.000 1.021 101 T HN 0.865 nan 8.240 nan 0.000 0.458 102 A N 1.348 124.165 122.820 -0.004 0.000 2.371 102 A HA 0.666 4.986 4.320 0.000 0.000 0.257 102 A C 1.541 179.052 177.584 -0.122 0.000 1.089 102 A CA -0.130 51.863 52.037 -0.073 0.000 0.794 102 A CB -0.029 18.912 19.000 -0.099 0.000 1.029 102 A HN 1.080 nan 8.150 nan 0.000 0.488 103 A N 1.211 123.924 122.820 -0.177 0.000 2.225 103 A HA 0.009 4.329 4.320 0.000 0.000 0.215 103 A C 2.080 179.599 177.584 -0.109 0.000 1.164 103 A CA 1.865 53.824 52.037 -0.130 0.000 0.710 103 A CB -0.661 18.257 19.000 -0.137 0.000 0.780 103 A HN 1.638 nan 8.150 nan 0.000 0.473 104 S N -2.315 113.318 115.700 -0.112 0.000 2.558 104 S HA 0.376 4.846 4.470 0.000 0.000 0.217 104 S C 1.419 175.969 174.600 -0.084 0.000 0.975 104 S CA 1.157 59.303 58.200 -0.090 0.000 0.912 104 S CB -0.048 63.101 63.200 -0.085 0.000 0.776 104 S HN 1.772 nan 8.310 nan 0.000 0.526 105 G N 0.539 109.284 108.800 -0.092 0.000 2.238 105 G HA2 -0.062 3.898 3.960 0.000 0.000 0.217 105 G HA3 -0.062 3.898 3.960 0.000 0.000 0.217 105 G C 0.263 175.104 174.900 -0.099 0.000 0.996 105 G CA -0.169 44.875 45.100 -0.094 0.000 0.632 105 G HN 1.296 nan 8.290 nan 0.000 0.503 106 A N 1.528 124.290 122.820 -0.097 0.000 2.450 106 A HA 0.634 4.954 4.320 0.000 0.000 0.255 106 A C -1.976 175.532 177.584 -0.126 0.000 1.096 106 A CA -0.547 51.429 52.037 -0.102 0.000 0.778 106 A CB 0.139 19.084 19.000 -0.092 0.000 1.031 106 A HN 0.174 nan 8.150 nan 0.000 0.494 107 P HA 0.299 nan 4.420 nan 0.000 0.282 107 P C 0.375 177.520 177.300 -0.257 0.000 1.262 107 P CA -0.420 62.572 63.100 -0.178 0.000 0.773 107 P CB 1.053 32.666 31.700 -0.146 0.000 0.879 108 R N 2.261 122.531 120.500 -0.383 0.000 2.062 108 R HA 0.205 4.545 4.340 0.000 0.000 0.218 108 R C 0.118 175.871 176.300 -0.913 0.000 1.161 108 R CA 1.276 56.925 56.100 -0.750 0.000 0.994 108 R CB -0.236 29.470 30.300 -0.990 0.000 0.888 108 R HN 0.492 nan 8.270 nan 0.000 0.442 109 Y N -1.219 118.911 120.300 -0.284 0.000 2.562 109 Y HA 0.457 5.007 4.550 0.000 0.000 0.345 109 Y C -0.421 175.433 175.900 -0.078 0.000 1.045 109 Y CA -1.020 56.958 58.100 -0.203 0.000 1.028 109 Y CB 1.763 40.050 38.460 -0.288 0.000 1.297 109 Y HN 0.031 nan 8.280 nan 0.000 0.463 110 H N 2.600 121.698 119.070 0.046 0.000 2.856 110 H HA 0.693 5.249 4.556 0.000 0.000 0.355 110 H C -1.425 173.917 175.328 0.023 0.000 1.079 110 H CA -0.780 55.276 56.048 0.013 0.000 1.240 110 H CB 1.594 31.361 29.762 0.009 0.000 1.701 110 H HN 0.818 nan 8.280 nan 0.000 0.527 111 R N 3.697 124.100 120.500 -0.161 0.000 2.710 111 R HA 0.456 4.796 4.340 0.000 0.000 0.270 111 R C -2.004 174.197 176.300 -0.164 0.000 1.021 111 R CA -0.819 55.167 56.100 -0.190 0.000 0.889 111 R CB 2.572 32.836 30.300 -0.060 0.000 1.243 111 R HN 0.319 nan 8.270 nan 0.000 0.464 112 V N 4.456 124.288 119.914 -0.136 0.000 2.577 112 V HA 0.565 4.685 4.120 0.000 0.000 0.303 112 V C -0.160 175.903 176.094 -0.051 0.000 1.042 112 V CA -0.631 61.617 62.300 -0.085 0.000 0.872 112 V CB 1.700 33.468 31.823 -0.092 0.000 0.998 112 V HN 0.701 nan 8.190 nan 0.000 0.423 113 I N 0.722 121.255 120.570 -0.062 0.000 3.343 113 I HA 0.746 4.916 4.170 0.000 0.000 0.315 113 I C -1.234 174.801 176.117 -0.136 0.000 1.153 113 I CA -1.034 60.253 61.300 -0.021 0.000 0.952 113 I CB 2.714 40.731 38.000 0.029 0.000 1.287 113 I HN 0.530 nan 8.210 nan 0.000 0.472 114 H N 1.059 120.127 119.070 -0.004 0.000 2.589 114 H HA 0.536 5.092 4.556 0.000 0.000 0.335 114 H C 0.464 175.779 175.328 -0.021 0.000 1.019 114 H CA -0.467 55.573 56.048 -0.013 0.000 1.213 114 H CB 2.146 31.905 29.762 -0.005 0.000 1.472 114 H HN 0.544 nan 8.280 nan 0.000 0.508 115 I N 1.833 122.418 120.570 0.024 0.000 2.454 115 I HA -0.272 3.898 4.170 0.000 0.000 0.254 115 I C 1.537 177.665 176.117 0.018 0.000 1.156 115 I CA 1.474 62.775 61.300 0.002 0.000 1.433 115 I CB -0.173 37.796 38.000 -0.053 0.000 1.082 115 I HN 0.706 nan 8.210 nan 0.000 0.432 116 N N 0.517 119.226 118.700 0.015 0.000 2.512 116 N HA -0.145 4.595 4.740 0.000 0.000 0.183 116 N C 1.211 176.789 175.510 0.113 0.000 1.073 116 N CA 0.597 53.689 53.050 0.071 0.000 0.911 116 N CB -0.154 38.295 38.487 -0.063 0.000 0.964 116 N HN 0.425 nan 8.380 nan 0.000 0.447 117 E N 0.233 120.467 120.200 0.055 0.000 2.498 117 E HA 0.049 4.399 4.350 0.000 0.000 0.203 117 E C 0.018 176.547 176.600 -0.118 0.000 1.013 117 E CA 0.066 56.453 56.400 -0.022 0.000 0.927 117 E CB 0.871 30.558 29.700 -0.022 0.000 1.012 117 E HN 0.407 nan 8.360 nan 0.000 0.482 118 V N -0.993 118.890 119.914 -0.051 0.000 2.592 118 V HA 0.339 4.459 4.120 0.000 0.000 0.278 118 V C -0.089 176.056 176.094 0.084 0.000 1.087 118 V CA -0.766 61.499 62.300 -0.057 0.000 1.282 118 V CB 0.138 32.067 31.823 0.177 0.000 1.543 118 V HN -0.194 nan 8.190 nan 0.000 0.606 119 V N 2.118 122.013 119.914 -0.032 0.000 2.686 119 V HA 0.509 4.629 4.120 0.000 0.000 0.295 119 V C 0.129 176.305 176.094 0.137 0.000 1.057 119 V CA -0.434 61.901 62.300 0.058 0.000 1.012 119 V CB 1.864 33.664 31.823 -0.039 0.000 1.006 119 V HN 0.651 nan 8.190 nan 0.000 0.477 120 L N 5.080 126.415 121.223 0.188 0.000 2.489 120 L HA 0.432 4.772 4.340 0.000 0.000 0.257 120 L C -0.569 176.321 176.870 0.032 0.000 1.215 120 L CA -0.260 54.651 54.840 0.118 0.000 0.915 120 L CB 0.867 42.918 42.059 -0.014 0.000 1.146 120 L HN 0.566 nan 8.230 nan 0.000 0.494 121 L N 1.595 122.822 121.223 0.006 0.000 2.482 121 L HA 0.115 4.455 4.340 0.000 0.000 0.273 121 L C 0.433 177.304 176.870 0.001 0.000 1.228 121 L CA -0.044 54.796 54.840 -0.001 0.000 0.827 121 L CB 0.245 42.291 42.059 -0.021 0.000 1.099 121 L HN 0.424 nan 8.230 nan 0.000 0.494 122 D N 0.330 120.740 120.400 0.015 0.000 2.357 122 D HA 0.347 4.987 4.640 0.000 0.000 0.242 122 D C 0.028 176.352 176.300 0.040 0.000 1.153 122 D CA -0.053 53.957 54.000 0.017 0.000 0.918 122 D CB 1.233 42.049 40.800 0.027 0.000 1.181 122 D HN 0.586 nan 8.370 nan 0.000 0.435 123 A N 1.859 124.704 122.820 0.040 0.000 2.313 123 A HA 0.489 4.809 4.320 0.000 0.000 0.261 123 A C -2.257 175.390 177.584 0.105 0.000 1.090 123 A CA -1.019 51.058 52.037 0.067 0.000 0.807 123 A CB -0.103 18.924 19.000 0.044 0.000 1.055 123 A HN 0.341 nan 8.150 nan 0.000 0.492 124 P HA 0.291 nan 4.420 nan 0.000 0.271 124 P C -0.217 177.153 177.300 0.116 0.000 1.216 124 P CA -0.071 63.134 63.100 0.176 0.000 0.776 124 P CB 0.774 32.565 31.700 0.152 0.000 0.881 125 V N -0.721 119.271 119.914 0.131 0.000 3.345 125 V HA 0.798 4.918 4.120 0.000 0.000 0.308 125 V C 1.186 177.349 176.094 0.116 0.000 1.168 125 V CA -0.336 62.023 62.300 0.098 0.000 1.024 125 V CB 0.116 31.987 31.823 0.079 0.000 1.211 125 V HN 0.788 nan 8.190 nan 0.000 0.461 126 G N 0.022 108.874 108.800 0.086 0.000 2.296 126 G HA2 -0.242 3.718 3.960 0.000 0.000 0.282 126 G HA3 -0.242 3.718 3.960 0.000 0.000 0.282 126 G C -0.174 174.789 174.900 0.104 0.000 1.014 126 G CA 0.699 45.849 45.100 0.083 0.000 0.812 126 G HN 1.359 nan 8.290 nan 0.000 0.508 127 L N 0.855 122.141 121.223 0.104 0.000 2.615 127 L HA 0.459 4.799 4.340 0.000 0.000 0.271 127 L C 0.637 177.550 176.870 0.073 0.000 1.183 127 L CA 0.165 55.069 54.840 0.106 0.000 0.933 127 L CB 0.741 42.828 42.059 0.048 0.000 1.199 127 L HN 0.656 nan 8.230 nan 0.000 0.487 128 V N 3.349 123.306 119.914 0.072 0.000 2.588 128 V HA 0.983 5.103 4.120 0.000 0.000 0.304 128 V C 0.008 176.101 176.094 -0.000 0.000 1.042 128 V CA -0.406 61.914 62.300 0.033 0.000 0.877 128 V CB 1.025 32.863 31.823 0.025 0.000 0.996 128 V HN 0.976 nan 8.190 nan 0.000 0.425 129 A N 4.779 127.582 122.820 -0.028 0.000 2.311 129 A HA 1.004 5.324 4.320 0.000 0.000 0.334 129 A C -0.089 177.468 177.584 -0.044 0.000 1.139 129 A CA -0.938 51.040 52.037 -0.098 0.000 0.830 129 A CB 1.670 20.588 19.000 -0.136 0.000 1.234 129 A HN 0.960 nan 8.150 nan 0.000 0.483 130 R N 0.439 120.908 120.500 -0.052 0.000 2.629 130 R HA 0.294 4.634 4.340 0.000 0.000 0.266 130 R C -2.004 174.295 176.300 -0.002 0.000 1.051 130 R CA -0.932 55.158 56.100 -0.015 0.000 0.895 130 R CB 1.493 31.785 30.300 -0.014 0.000 1.246 130 R HN 0.531 nan 8.270 nan 0.000 0.459 131 L N 2.675 123.903 121.223 0.008 0.000 2.295 131 L HA 0.322 4.662 4.340 0.000 0.000 0.288 131 L C 0.146 177.000 176.870 -0.027 0.000 1.079 131 L CA 0.129 54.974 54.840 0.009 0.000 0.830 131 L CB 0.687 42.752 42.059 0.011 0.000 1.200 131 L HN 0.790 nan 8.230 nan 0.000 0.438 132 A N 3.547 126.338 122.820 -0.047 0.000 2.898 132 A HA 0.010 4.330 4.320 0.000 0.000 0.288 132 A C 1.310 178.789 177.584 -0.175 0.000 1.771 132 A CA -0.233 51.730 52.037 -0.123 0.000 1.383 132 A CB -0.623 18.259 19.000 -0.197 0.000 1.028 132 A HN 0.744 nan 8.150 nan 0.000 0.595 133 D N 1.570 121.914 120.400 -0.094 0.000 2.170 133 D HA -0.213 4.427 4.640 0.000 0.000 0.193 133 D C 1.621 177.866 176.300 -0.092 0.000 1.004 133 D CA 2.146 56.101 54.000 -0.074 0.000 0.860 133 D CB 0.092 40.865 40.800 -0.045 0.000 0.931 133 D HN 0.815 nan 8.370 nan 0.000 0.448 134 E N -0.507 119.633 120.200 -0.101 0.000 2.347 134 E HA -0.056 4.294 4.350 0.000 0.000 0.196 134 E C 1.948 178.483 176.600 -0.108 0.000 1.008 134 E CA 0.932 57.282 56.400 -0.084 0.000 0.852 134 E CB 0.173 29.835 29.700 -0.064 0.000 0.783 134 E HN 0.298 nan 8.360 nan 0.000 0.505 135 S N -1.001 114.579 115.700 -0.200 0.000 2.564 135 S HA 0.270 4.740 4.470 0.000 0.000 0.231 135 S C 1.227 175.695 174.600 -0.219 0.000 1.067 135 S CA 0.145 58.207 58.200 -0.229 0.000 0.908 135 S CB 0.959 63.930 63.200 -0.382 0.000 0.809 135 S HN 0.219 nan 8.310 nan 0.000 0.491 136 G N 3.054 111.683 108.800 -0.286 0.000 2.956 136 G HA2 0.079 4.039 3.960 0.000 0.000 0.263 136 G HA3 0.079 4.039 3.960 0.000 0.000 0.263 136 G C -0.320 174.543 174.900 -0.062 0.000 1.090 136 G CA -0.121 44.902 45.100 -0.129 0.000 1.185 136 G HN 1.247 nan 8.290 nan 0.000 0.566 137 H N -3.390 115.690 119.070 0.017 0.000 3.012 137 H HA 0.504 5.060 4.556 0.000 0.000 0.258 137 H C -0.964 174.361 175.328 -0.005 0.000 1.530 137 H CA -0.417 55.641 56.048 0.016 0.000 1.187 137 H CB 1.013 30.779 29.762 0.007 0.000 1.907 137 H HN 0.583 nan 8.280 nan 0.000 0.695 138 V N 1.702 121.768 119.914 0.254 0.000 2.364 138 V HA 0.307 4.427 4.120 0.000 0.000 0.272 138 V C 0.101 176.208 176.094 0.020 0.000 1.036 138 V CA -0.719 61.609 62.300 0.046 0.000 0.880 138 V CB 0.925 32.694 31.823 -0.091 0.000 0.991 138 V HN 0.402 nan 8.190 nan 0.000 0.460 139 V N 6.942 126.855 119.914 -0.001 0.000 2.326 139 V HA 0.378 4.498 4.120 0.000 0.000 0.281 139 V C -0.427 175.625 176.094 -0.069 0.000 1.015 139 V CA -0.433 61.861 62.300 -0.010 0.000 0.823 139 V CB 1.506 33.349 31.823 0.034 0.000 1.009 139 V HN 0.660 nan 8.190 nan 0.000 0.436 140 L N 7.143 128.328 121.223 -0.063 0.000 2.261 140 L HA 0.543 4.883 4.340 0.000 0.000 0.289 140 L C 0.237 177.196 176.870 0.150 0.000 1.059 140 L CA 0.541 55.384 54.840 0.005 0.000 0.816 140 L CB 0.841 42.919 42.059 0.031 0.000 1.191 140 L HN 0.551 nan 8.230 nan 0.000 0.431 141 R N 2.592 123.177 120.500 0.141 0.000 2.892 141 R HA 0.792 5.132 4.340 0.000 0.000 0.265 141 R C -1.529 174.943 176.300 0.287 0.000 1.025 141 R CA -0.499 55.623 56.100 0.036 0.000 0.982 141 R CB 2.073 32.324 30.300 -0.082 0.000 1.185 141 R HN 0.649 nan 8.270 nan 0.000 0.484 142 W N 0.809 122.033 121.300 -0.127 0.000 2.881 142 W HA 0.478 5.138 4.660 0.000 0.000 0.380 142 W C -2.260 174.189 176.519 -0.116 0.000 1.170 142 W CA -1.054 56.218 57.345 -0.122 0.000 1.171 142 W CB 0.632 29.998 29.460 -0.156 0.000 1.464 142 W HN 0.231 nan 8.180 nan 0.000 0.574 143 L N 2.921 124.291 121.223 0.246 0.000 2.334 143 L HA 0.605 4.946 4.340 0.000 0.000 0.273 143 L C -1.803 175.225 176.870 0.263 0.000 1.013 143 L CA -2.178 52.748 54.840 0.143 0.000 0.816 143 L CB 1.906 44.026 42.059 0.103 0.000 1.278 143 L HN 0.110 nan 8.230 nan 0.000 0.431 144 P HA 0.199 nan 4.420 nan 0.000 0.274 144 P C -2.680 174.750 177.300 0.218 0.000 1.256 144 P CA -1.736 61.563 63.100 0.332 0.000 0.795 144 P CB -0.382 31.475 31.700 0.261 0.000 1.038 145 P HA 0.093 nan 4.420 nan 0.000 0.261 145 P C -2.170 175.180 177.300 0.083 0.000 1.183 145 P CA -0.104 63.066 63.100 0.116 0.000 0.761 145 P CB -1.166 30.584 31.700 0.083 0.000 0.785 146 P HA -0.021 nan 4.420 nan 0.000 0.269 146 P C -0.101 177.219 177.300 0.034 0.000 1.217 146 P CA 0.157 63.286 63.100 0.049 0.000 0.783 146 P CB 0.134 31.858 31.700 0.041 0.000 0.898 147 E N -1.764 118.452 120.200 0.027 0.000 2.257 147 E HA -0.210 4.140 4.350 0.000 0.000 0.224 147 E C -0.623 175.983 176.600 0.010 0.000 1.286 147 E CA 0.806 57.216 56.400 0.017 0.000 0.716 147 E CB -1.634 28.074 29.700 0.012 0.000 1.159 147 E HN 0.401 nan 8.360 nan 0.000 0.367 148 T N 0.633 115.194 114.554 0.012 0.000 2.829 148 T HA 0.460 4.810 4.350 0.000 0.000 0.280 148 T C -1.711 172.981 174.700 -0.013 0.000 0.999 148 T CA -1.204 60.892 62.100 -0.006 0.000 0.983 148 T CB 1.989 70.856 68.868 -0.003 0.000 0.968 148 T HN 0.041 nan 8.240 nan 0.000 0.446 149 P HA 0.363 nan 4.420 nan 0.000 0.317 149 P C 0.069 177.333 177.300 -0.060 0.000 1.307 149 P CA -0.656 62.423 63.100 -0.036 0.000 0.749 149 P CB 0.401 32.076 31.700 -0.042 0.000 1.377 150 M N -1.464 118.117 119.600 -0.030 0.000 2.253 150 M HA -0.168 4.312 4.480 0.000 0.000 0.199 150 M C 1.042 177.394 176.300 0.088 0.000 0.342 150 M CA 0.743 56.052 55.300 0.015 0.000 0.417 150 M CB -3.147 29.323 32.600 -0.217 0.000 1.338 150 M HN 0.415 nan 8.290 nan 0.000 0.920 151 T N -0.122 114.474 114.554 0.070 0.000 2.680 151 T HA -0.184 4.166 4.350 0.000 0.000 0.268 151 T C 1.482 176.232 174.700 0.083 0.000 1.033 151 T CA 2.356 64.498 62.100 0.071 0.000 1.152 151 T CB -0.140 68.767 68.868 0.065 0.000 0.859 151 T HN 0.796 nan 8.240 nan 0.000 0.452 152 S N 0.194 115.948 115.700 0.090 0.000 2.803 152 S HA 0.046 4.516 4.470 0.000 0.000 0.228 152 S C 0.930 175.396 174.600 -0.223 0.000 0.953 152 S CA 0.076 58.256 58.200 -0.034 0.000 0.983 152 S CB -0.459 62.700 63.200 -0.069 0.000 0.784 152 S HN 0.607 nan 8.310 nan 0.000 0.498 153 H N -0.045 119.030 119.070 0.008 0.000 3.017 153 H HA 0.461 5.017 4.556 0.000 0.000 0.255 153 H C 0.069 175.367 175.328 -0.050 0.000 0.990 153 H CA -0.270 55.792 56.048 0.023 0.000 1.205 153 H CB 0.351 30.153 29.762 0.066 0.000 1.460 153 H HN 0.401 nan 8.280 nan 0.000 0.478 154 I N 2.295 122.854 120.570 -0.019 0.000 2.505 154 I HA 0.045 4.215 4.170 0.000 0.000 0.287 154 I C 0.519 176.474 176.117 -0.269 0.000 1.104 154 I CA -0.096 61.091 61.300 -0.188 0.000 1.387 154 I CB 0.469 38.328 38.000 -0.235 0.000 1.404 154 I HN 0.054 nan 8.210 nan 0.000 0.528 155 R N 5.417 125.750 120.500 -0.278 0.000 2.500 155 R HA 0.459 4.800 4.340 0.000 0.000 0.275 155 R C -1.385 174.738 176.300 -0.296 0.000 1.051 155 R CA 0.041 56.042 56.100 -0.166 0.000 1.088 155 R CB 0.686 30.916 30.300 -0.118 0.000 1.063 155 R HN 0.374 nan 8.270 nan 0.000 0.511 156 Y N 0.085 120.555 120.300 0.283 0.000 2.662 156 Y HA 0.435 4.985 4.550 0.000 0.000 0.335 156 Y C -0.687 175.429 175.900 0.359 0.000 1.066 156 Y CA -0.847 57.467 58.100 0.358 0.000 1.116 156 Y CB 2.130 40.850 38.460 0.434 0.000 1.308 156 Y HN 0.579 nan 8.280 nan 0.000 0.502 157 E N 0.486 120.923 120.200 0.393 0.000 2.294 157 E HA 0.559 4.909 4.350 0.000 0.000 0.272 157 E C -2.256 174.407 176.600 0.106 0.000 0.896 157 E CA -0.410 56.070 56.400 0.132 0.000 0.802 157 E CB 1.455 30.958 29.700 -0.328 0.000 1.267 157 E HN 0.387 nan 8.360 nan 0.000 0.406 158 V N 4.003 123.976 119.914 0.099 0.000 2.439 158 V HA 0.317 4.437 4.120 0.000 0.000 0.282 158 V C -0.601 175.530 176.094 0.062 0.000 1.039 158 V CA -0.404 61.921 62.300 0.040 0.000 0.913 158 V CB 1.658 33.479 31.823 -0.003 0.000 0.983 158 V HN 0.765 nan 8.190 nan 0.000 0.460 159 D N 4.139 124.516 120.400 -0.039 0.000 2.464 159 D HA 0.369 5.009 4.640 0.000 0.000 0.243 159 D C -0.301 175.877 176.300 -0.203 0.000 1.104 159 D CA -0.364 53.494 54.000 -0.236 0.000 0.883 159 D CB 1.494 41.781 40.800 -0.856 0.000 1.050 159 D HN 0.450 nan 8.370 nan 0.000 0.524 160 V N 1.798 121.650 119.914 -0.103 0.000 2.649 160 V HA 0.828 4.948 4.120 0.000 0.000 0.292 160 V C -0.285 175.670 176.094 -0.233 0.000 1.055 160 V CA -0.096 62.118 62.300 -0.142 0.000 1.023 160 V CB 1.224 33.007 31.823 -0.066 0.000 0.992 160 V HN 0.501 nan 8.190 nan 0.000 0.480 161 S N 2.811 118.319 115.700 -0.320 0.000 2.565 161 S HA 0.947 5.417 4.470 0.000 0.000 0.274 161 S C -0.177 174.369 174.600 -0.091 0.000 1.144 161 S CA 0.165 58.255 58.200 -0.184 0.000 0.849 161 S CB 1.384 64.435 63.200 -0.248 0.000 1.103 161 S HN 2.306 nan 8.310 nan 0.000 0.455 162 A N 0.714 123.498 122.820 -0.059 0.000 3.746 162 A HA 0.557 4.877 4.320 0.000 0.000 0.113 162 A C 0.511 178.006 177.584 -0.147 0.000 1.287 162 A CA 0.391 52.342 52.037 -0.143 0.000 1.229 162 A CB -1.377 17.517 19.000 -0.176 0.000 1.055 162 A HN 2.636 nan 8.150 nan 0.000 0.500 163 G N 1.467 110.138 108.800 -0.215 0.000 2.370 163 G HA2 0.065 4.025 3.960 0.000 0.000 0.295 163 G HA3 0.065 4.025 3.960 0.000 0.000 0.295 163 G C 0.118 174.930 174.900 -0.146 0.000 1.045 163 G CA 1.135 46.095 45.100 -0.233 0.000 1.199 163 G HN 2.661 nan 8.290 nan 0.000 0.513 164 N N -0.732 117.895 118.700 -0.122 0.000 1.729 164 N HA -0.053 4.687 4.740 0.000 0.000 0.404 164 N C 1.464 176.931 175.510 -0.072 0.000 1.128 164 N CA 2.123 55.120 53.050 -0.089 0.000 0.730 164 N CB -0.313 38.127 38.487 -0.078 0.000 0.948 164 N HN 2.281 nan 8.380 nan 0.000 0.571 165 G N 1.375 110.137 108.800 -0.062 0.000 2.507 165 G HA2 -0.274 3.686 3.960 0.000 0.000 0.240 165 G HA3 -0.274 3.686 3.960 0.000 0.000 0.240 165 G C 0.321 175.193 174.900 -0.047 0.000 1.119 165 G CA 1.123 46.193 45.100 -0.049 0.000 0.664 165 G HN 1.756 nan 8.290 nan 0.000 0.516 166 A N 0.966 123.754 122.820 -0.054 0.000 2.409 166 A HA 0.623 4.943 4.320 0.000 0.000 0.262 166 A C 1.171 178.723 177.584 -0.053 0.000 1.113 166 A CA 1.144 53.154 52.037 -0.045 0.000 0.790 166 A CB 0.755 19.729 19.000 -0.043 0.000 1.046 166 A HN 1.756 nan 8.150 nan 0.000 0.496 167 G N 1.785 110.558 108.800 -0.046 0.000 3.949 167 G HA2 0.327 4.287 3.960 0.000 0.000 0.295 167 G HA3 0.327 4.287 3.960 0.000 0.000 0.295 167 G C 0.459 175.324 174.900 -0.057 0.000 1.286 167 G CA 0.291 45.358 45.100 -0.056 0.000 1.171 167 G HN 0.804 nan 8.290 nan 0.000 0.586 168 S N -0.053 115.617 115.700 -0.050 0.000 2.515 168 S HA 0.143 4.613 4.470 0.000 0.000 0.285 168 S C 0.627 175.178 174.600 -0.083 0.000 1.265 168 S CA -0.085 58.090 58.200 -0.042 0.000 1.079 168 S CB 1.218 64.418 63.200 0.000 0.000 0.877 168 S HN 0.449 nan 8.310 nan 0.000 0.493 169 V N 6.495 126.355 119.914 -0.090 0.000 2.925 169 V HA 0.309 4.429 4.120 0.000 0.000 0.361 169 V C 0.217 176.243 176.094 -0.112 0.000 1.361 169 V CA -0.462 61.756 62.300 -0.138 0.000 1.184 169 V CB 0.378 32.122 31.823 -0.131 0.000 1.245 169 V HN 0.945 nan 8.190 nan 0.000 0.575 170 Q N 2.115 121.866 119.800 -0.081 0.000 2.283 170 Q HA 0.073 4.413 4.340 0.000 0.000 0.301 170 Q C -0.482 175.490 176.000 -0.047 0.000 1.063 170 Q CA 0.880 56.654 55.803 -0.049 0.000 0.952 170 Q CB 0.508 29.227 28.738 -0.032 0.000 1.166 170 Q HN 0.626 nan 8.270 nan 0.000 0.381 171 R N 1.486 121.980 120.500 -0.011 0.000 2.670 171 R HA 0.575 4.915 4.340 0.000 0.000 0.289 171 R C -0.936 175.389 176.300 0.041 0.000 0.965 171 R CA -0.626 55.486 56.100 0.020 0.000 0.899 171 R CB 2.089 32.416 30.300 0.045 0.000 1.173 171 R HN 0.489 nan 8.270 nan 0.000 0.456 172 V N -0.391 119.559 119.914 0.060 0.000 2.588 172 V HA 0.513 4.633 4.120 0.000 0.000 0.304 172 V C 0.049 176.213 176.094 0.117 0.000 1.042 172 V CA -0.905 61.440 62.300 0.076 0.000 0.877 172 V CB 1.631 33.492 31.823 0.064 0.000 0.996 172 V HN 0.912 nan 8.190 nan 0.000 0.425 173 E N 5.968 126.246 120.200 0.130 0.000 2.416 173 E HA 0.420 4.770 4.350 0.000 0.000 0.254 173 E C -0.898 175.825 176.600 0.205 0.000 1.241 173 E CA -0.551 55.957 56.400 0.181 0.000 0.969 173 E CB 1.007 30.802 29.700 0.158 0.000 0.999 173 E HN 0.640 nan 8.360 nan 0.000 0.481 174 I N 1.235 121.959 120.570 0.256 0.000 2.680 174 I HA 0.168 4.338 4.170 0.000 0.000 0.291 174 I C -0.595 175.667 176.117 0.242 0.000 1.244 174 I CA -0.784 60.689 61.300 0.287 0.000 1.042 174 I CB 1.306 39.594 38.000 0.480 0.000 1.277 174 I HN 0.566 nan 8.210 nan 0.000 0.423 175 L N 4.999 126.325 121.223 0.173 0.000 2.464 175 L HA 0.157 4.497 4.340 0.000 0.000 0.264 175 L C 1.198 178.151 176.870 0.139 0.000 1.199 175 L CA 0.039 54.950 54.840 0.118 0.000 0.818 175 L CB 0.170 42.272 42.059 0.071 0.000 1.102 175 L HN 0.528 nan 8.230 nan 0.000 0.473 176 E N 1.359 121.603 120.200 0.074 0.000 2.461 176 E HA -0.043 4.307 4.350 0.000 0.000 0.263 176 E C 1.095 177.739 176.600 0.075 0.000 1.143 176 E CA 0.500 56.930 56.400 0.051 0.000 0.994 176 E CB -0.252 29.436 29.700 -0.020 0.000 0.973 176 E HN 0.823 nan 8.360 nan 0.000 0.457 177 G N 0.854 109.707 108.800 0.089 0.000 2.230 177 G HA2 -0.372 3.588 3.960 0.000 0.000 0.270 177 G HA3 -0.372 3.588 3.960 0.000 0.000 0.270 177 G C 0.403 175.346 174.900 0.072 0.000 0.987 177 G CA 1.138 46.286 45.100 0.079 0.000 0.664 177 G HN 0.454 nan 8.290 nan 0.000 0.539 178 R N 0.495 121.069 120.500 0.124 0.000 2.357 178 R HA 0.585 4.925 4.340 0.000 0.000 0.296 178 R C 1.038 177.194 176.300 -0.240 0.000 1.052 178 R CA 0.638 56.730 56.100 -0.014 0.000 0.988 178 R CB 0.916 31.244 30.300 0.046 0.000 1.025 178 R HN 0.305 nan 8.270 nan 0.000 0.469 179 T N -0.034 114.156 114.554 -0.607 0.000 3.533 179 T HA 0.334 4.684 4.350 0.000 0.000 0.275 179 T C -0.687 173.143 174.700 -1.451 0.000 1.000 179 T CA -0.743 60.500 62.100 -1.428 0.000 1.015 179 T CB -0.504 67.784 68.868 -0.968 0.000 1.153 179 T HN 0.656 nan 8.240 nan 0.000 0.504 180 E N -0.203 119.360 120.200 -1.061 0.000 2.381 180 E HA 0.542 4.892 4.350 0.000 0.000 0.286 180 E C -1.327 175.146 176.600 -0.212 0.000 0.960 180 E CA -1.187 54.890 56.400 -0.538 0.000 0.793 180 E CB 1.192 30.709 29.700 -0.304 0.000 1.225 180 E HN 0.370 nan 8.360 nan 0.000 0.420 181 C N 3.201 122.500 119.300 -0.000 0.000 2.642 181 C HA 0.722 5.182 4.460 0.000 0.000 0.344 181 C C -0.953 174.044 174.990 0.012 0.000 1.110 181 C CA -0.502 58.558 59.018 0.071 0.000 1.298 181 C CB 0.834 28.709 27.740 0.225 0.000 1.827 181 C HN 0.880 nan 8.230 nan 0.000 0.467 182 V N 8.138 128.033 119.914 -0.031 0.000 2.320 182 V HA 0.431 4.551 4.120 0.000 0.000 0.265 182 V C 0.023 176.020 176.094 -0.161 0.000 1.048 182 V CA -0.210 62.042 62.300 -0.079 0.000 0.865 182 V CB 0.639 32.434 31.823 -0.045 0.000 1.043 182 V HN 0.891 nan 8.190 nan 0.000 0.474 183 L N 6.700 127.830 121.223 -0.154 0.000 2.451 183 L HA 0.148 4.488 4.340 0.000 0.000 0.272 183 L C 1.705 178.411 176.870 -0.274 0.000 1.258 183 L CA 0.068 54.810 54.840 -0.162 0.000 1.132 183 L CB 0.066 42.039 42.059 -0.143 0.000 1.361 183 L HN 0.821 nan 8.230 nan 0.000 0.438 184 S N 1.216 116.665 115.700 -0.417 0.000 2.348 184 S HA -0.067 4.403 4.470 0.000 0.000 0.221 184 S C 0.750 175.156 174.600 -0.323 0.000 1.033 184 S CA 1.109 58.828 58.200 -0.802 0.000 1.010 184 S CB -0.099 62.763 63.200 -0.562 0.000 0.891 184 S HN 0.740 nan 8.310 nan 0.000 0.442 185 N N 1.611 120.228 118.700 -0.139 0.000 2.479 185 N HA 0.511 5.251 4.740 0.000 0.000 0.261 185 N C -0.035 175.480 175.510 0.009 0.000 0.979 185 N CA -0.384 52.654 53.050 -0.020 0.000 0.930 185 N CB 1.784 40.265 38.487 -0.010 0.000 1.172 185 N HN 0.409 nan 8.380 nan 0.000 0.499 186 L N -1.109 120.149 121.223 0.058 0.000 2.455 186 L HA 0.589 4.929 4.340 0.000 0.000 0.138 186 L C -0.058 176.903 176.870 0.151 0.000 1.398 186 L CA -0.528 54.368 54.840 0.094 0.000 0.998 186 L CB 0.070 42.166 42.059 0.062 0.000 1.985 186 L HN 0.159 nan 8.230 nan 0.000 0.493 187 R N -0.030 120.601 120.500 0.219 0.000 2.810 187 R HA 0.780 5.120 4.340 0.000 0.000 0.266 187 R C -1.216 175.166 176.300 0.137 0.000 1.061 187 R CA 0.119 56.321 56.100 0.170 0.000 0.943 187 R CB 2.016 32.423 30.300 0.178 0.000 1.237 187 R HN 0.476 nan 8.270 nan 0.000 0.459 188 G N 0.122 108.964 108.800 0.069 0.000 2.566 188 G HA2 0.524 4.484 3.960 0.000 0.000 0.311 188 G HA3 0.524 4.484 3.960 0.000 0.000 0.311 188 G C -1.161 173.740 174.900 0.001 0.000 1.322 188 G CA -0.628 44.499 45.100 0.045 0.000 0.969 188 G HN 0.532 nan 8.290 nan 0.000 0.490 189 R N -0.059 120.438 120.500 -0.004 0.000 3.146 189 R HA -0.158 4.182 4.340 0.000 0.000 0.250 189 R C -0.381 175.855 176.300 -0.108 0.000 0.912 189 R CA 1.145 57.220 56.100 -0.040 0.000 0.633 189 R CB -1.933 28.348 30.300 -0.033 0.000 1.180 189 R HN 0.682 nan 8.270 nan 0.000 0.464 190 T N 1.000 115.445 114.554 -0.181 0.000 2.881 190 T HA 0.384 4.734 4.350 0.000 0.000 0.290 190 T C -0.278 174.139 174.700 -0.473 0.000 1.000 190 T CA -0.899 60.955 62.100 -0.411 0.000 0.978 190 T CB 1.567 70.013 68.868 -0.704 0.000 0.997 190 T HN 0.467 nan 8.240 nan 0.000 0.443 191 R N 2.098 122.367 120.500 -0.386 0.000 2.442 191 R HA 0.392 4.732 4.340 0.000 0.000 0.291 191 R C -1.535 174.530 176.300 -0.392 0.000 1.069 191 R CA -0.039 55.900 56.100 -0.267 0.000 1.022 191 R CB 0.283 30.478 30.300 -0.176 0.000 0.976 191 R HN 0.556 nan 8.270 nan 0.000 0.443 192 Y N 1.547 121.753 120.300 -0.156 0.000 2.421 192 Y HA 0.342 4.892 4.550 0.000 0.000 0.339 192 Y C -0.569 174.979 175.900 -0.586 0.000 0.996 192 Y CA -0.745 57.118 58.100 -0.395 0.000 1.046 192 Y CB 2.866 41.134 38.460 -0.320 0.000 1.226 192 Y HN 0.688 nan 8.280 nan 0.000 0.445 193 T N 4.518 118.722 114.554 -0.582 0.000 2.841 193 T HA 0.743 5.093 4.350 0.000 0.000 0.283 193 T C -1.206 173.033 174.700 -0.769 0.000 1.000 193 T CA -0.632 61.171 62.100 -0.495 0.000 0.977 193 T CB 0.762 69.483 68.868 -0.245 0.000 0.979 193 T HN 0.226 nan 8.240 nan 0.000 0.446 194 F N 0.827 120.712 119.950 -0.108 0.000 2.588 194 F HA 0.870 5.397 4.527 0.000 0.000 0.314 194 F C 0.220 175.906 175.800 -0.189 0.000 1.069 194 F CA -1.033 56.866 58.000 -0.168 0.000 0.931 194 F CB 1.883 40.804 39.000 -0.131 0.000 1.260 194 F HN 0.784 nan 8.300 nan 0.000 0.465 195 A N 0.782 123.564 122.820 -0.064 0.000 2.602 195 A HA 0.878 5.198 4.320 0.000 0.000 0.290 195 A C -2.030 175.599 177.584 0.075 0.000 1.114 195 A CA -0.884 51.119 52.037 -0.057 0.000 0.683 195 A CB 1.999 20.895 19.000 -0.173 0.000 1.281 195 A HN 1.041 nan 8.150 nan 0.000 0.416 196 V N 0.537 120.598 119.914 0.246 0.000 2.969 196 V HA 0.678 4.798 4.120 0.000 0.000 0.304 196 V C -1.193 174.947 176.094 0.077 0.000 1.192 196 V CA -0.680 61.728 62.300 0.180 0.000 0.962 196 V CB 2.083 33.636 31.823 -0.450 0.000 1.045 196 V HN 1.023 nan 8.190 nan 0.000 0.428 197 R N 3.706 124.122 120.500 -0.139 0.000 2.598 197 R HA 0.875 5.215 4.340 0.000 0.000 0.279 197 R C -0.454 176.050 176.300 0.340 0.000 0.984 197 R CA -0.200 55.805 56.100 -0.159 0.000 0.999 197 R CB 2.002 31.849 30.300 -0.754 0.000 1.114 197 R HN 0.919 nan 8.270 nan 0.000 0.493 198 A N 1.841 124.840 122.820 0.298 0.000 2.340 198 A HA 0.746 5.066 4.320 0.000 0.000 0.331 198 A C -0.753 176.807 177.584 -0.040 0.000 1.140 198 A CA -0.600 51.484 52.037 0.078 0.000 0.801 198 A CB 1.304 20.351 19.000 0.079 0.000 1.234 198 A HN 0.699 nan 8.150 nan 0.000 0.469 199 R N 1.974 122.283 120.500 -0.318 0.000 2.566 199 R HA 0.467 4.807 4.340 0.000 0.000 0.271 199 R C -1.388 174.697 176.300 -0.359 0.000 1.071 199 R CA -0.411 55.400 56.100 -0.482 0.000 0.915 199 R CB 0.754 30.383 30.300 -1.118 0.000 1.228 199 R HN 0.645 nan 8.270 nan 0.000 0.449 200 M N 3.198 122.636 119.600 -0.271 0.000 2.228 200 M HA 0.386 4.866 4.480 0.000 0.000 0.351 200 M C 0.166 176.410 176.300 -0.094 0.000 1.233 200 M CA -0.161 55.036 55.300 -0.172 0.000 1.129 200 M CB 1.166 33.664 32.600 -0.170 0.000 1.604 200 M HN 0.853 nan 8.290 nan 0.000 0.457 201 A N 4.029 126.864 122.820 0.025 0.000 2.286 201 A HA 0.410 4.730 4.320 0.000 0.000 0.286 201 A C 0.198 177.860 177.584 0.130 0.000 1.097 201 A CA -0.602 51.461 52.037 0.044 0.000 0.821 201 A CB 0.574 19.596 19.000 0.037 0.000 1.076 201 A HN 0.817 nan 8.150 nan 0.000 0.490 202 E N 0.767 120.987 120.200 0.034 0.000 2.371 202 E HA 0.208 4.559 4.350 0.000 0.000 0.257 202 E C -1.465 175.147 176.600 0.020 0.000 1.134 202 E CA -1.281 55.124 56.400 0.008 0.000 0.919 202 E CB 0.431 30.112 29.700 -0.032 0.000 1.025 202 E HN 0.550 nan 8.360 nan 0.000 0.438 203 P HA 0.152 nan 4.420 nan 0.000 0.275 203 P C 0.714 177.932 177.300 -0.136 0.000 1.310 203 P CA 0.188 63.244 63.100 -0.073 0.000 0.904 203 P CB 0.640 32.293 31.700 -0.078 0.000 1.381 204 S N 0.282 115.857 115.700 -0.209 0.000 2.344 204 S HA -0.023 4.447 4.470 0.000 0.000 0.217 204 S C 0.817 175.146 174.600 -0.451 0.000 1.033 204 S CA 1.102 59.031 58.200 -0.453 0.000 1.017 204 S CB -0.629 62.084 63.200 -0.812 0.000 0.941 204 S HN 0.097 nan 8.310 nan 0.000 0.430 205 F N 0.472 120.439 119.950 0.028 0.000 2.364 205 F HA 0.675 5.202 4.527 0.000 0.000 0.316 205 F C 1.002 176.753 175.800 -0.082 0.000 1.133 205 F CA -0.345 57.642 58.000 -0.022 0.000 1.051 205 F CB 0.317 39.288 39.000 -0.048 0.000 1.342 205 F HN 0.262 nan 8.300 nan 0.000 0.507 206 G N -1.663 107.187 108.800 0.084 0.000 2.550 206 G HA2 0.593 4.553 3.960 0.000 0.000 0.293 206 G HA3 0.593 4.553 3.960 0.000 0.000 0.293 206 G C -0.854 173.929 174.900 -0.195 0.000 1.402 206 G CA -0.098 44.946 45.100 -0.093 0.000 0.784 206 G HN 1.174 nan 8.290 nan 0.000 0.482 207 G N -1.643 106.921 108.800 -0.394 0.000 2.534 207 G HA2 0.517 4.477 3.960 0.000 0.000 0.142 207 G HA3 0.517 4.477 3.960 0.000 0.000 0.142 207 G C -1.738 172.616 174.900 -0.910 0.000 1.178 207 G CA -0.308 44.393 45.100 -0.666 0.000 1.037 207 G HN 1.074 nan 8.290 nan 0.000 0.474 208 F N -0.770 119.104 119.950 -0.126 0.000 2.588 208 F HA 0.615 5.142 4.527 0.000 0.000 0.310 208 F C -0.427 175.283 175.800 -0.150 0.000 1.082 208 F CA -0.843 57.082 58.000 -0.125 0.000 0.929 208 F CB 1.528 40.492 39.000 -0.060 0.000 1.254 208 F HN 0.509 nan 8.300 nan 0.000 0.455 209 W N 2.661 123.995 121.300 0.057 0.000 2.322 209 W HA 0.296 4.956 4.660 0.000 0.000 0.328 209 W C 1.005 177.442 176.519 -0.137 0.000 1.395 209 W CA -0.021 57.270 57.345 -0.090 0.000 1.267 209 W CB 0.766 30.137 29.460 -0.148 0.000 1.259 209 W HN 0.628 nan 8.180 nan 0.000 0.560 210 S N 3.733 119.554 115.700 0.203 0.000 2.626 210 S HA 0.617 5.087 4.470 0.000 0.000 0.257 210 S C 0.339 174.875 174.600 -0.106 0.000 1.288 210 S CA -0.529 57.687 58.200 0.026 0.000 0.980 210 S CB 0.809 64.027 63.200 0.030 0.000 0.975 210 S HN 0.636 nan 8.310 nan 0.000 0.577 211 A N 0.030 122.785 122.820 -0.108 0.000 2.366 211 A HA 0.436 4.756 4.320 0.000 0.000 0.249 211 A C -0.222 177.270 177.584 -0.154 0.000 1.084 211 A CA -0.774 51.181 52.037 -0.137 0.000 0.794 211 A CB -0.398 18.572 19.000 -0.050 0.000 1.034 211 A HN 0.817 nan 8.150 nan 0.000 0.491 212 W N 1.022 122.294 121.300 -0.047 0.000 2.170 212 W HA 0.320 4.980 4.660 0.000 0.000 0.342 212 W C 1.123 177.612 176.519 -0.050 0.000 1.294 212 W CA 0.642 57.946 57.345 -0.070 0.000 1.246 212 W CB 0.600 30.004 29.460 -0.093 0.000 1.156 212 W HN 0.802 nan 8.180 nan 0.000 0.572 213 S N 1.548 117.383 115.700 0.225 0.000 2.601 213 S HA 0.227 4.698 4.470 0.000 0.000 0.271 213 S C -0.178 174.480 174.600 0.097 0.000 1.305 213 S CA -0.987 57.278 58.200 0.109 0.000 1.022 213 S CB 0.846 64.072 63.200 0.044 0.000 0.940 213 S HN 0.531 nan 8.310 nan 0.000 0.525 214 E N 3.553 123.789 120.200 0.061 0.000 2.694 214 E HA 0.049 4.399 4.350 0.000 0.000 0.250 214 E C -1.720 174.897 176.600 0.029 0.000 0.963 214 E CA -0.826 55.598 56.400 0.040 0.000 0.949 214 E CB -0.092 29.627 29.700 0.032 0.000 0.911 214 E HN 0.541 nan 8.360 nan 0.000 0.500 215 P HA -0.049 nan 4.420 nan 0.000 0.269 215 P C -0.603 176.721 177.300 0.041 0.000 1.217 215 P CA 0.043 63.142 63.100 -0.002 0.000 0.783 215 P CB 0.861 32.528 31.700 -0.055 0.000 0.898 216 V N 1.278 121.254 119.914 0.103 0.000 2.760 216 V HA 0.324 4.444 4.120 0.000 0.000 0.309 216 V C -0.600 175.644 176.094 0.250 0.000 1.077 216 V CA -0.394 61.999 62.300 0.155 0.000 0.910 216 V CB 2.332 34.245 31.823 0.151 0.000 1.008 216 V HN 0.587 nan 8.190 nan 0.000 0.424 217 S N 5.926 121.728 115.700 0.170 0.000 2.498 217 S HA 0.684 5.154 4.470 0.000 0.000 0.317 217 S C -0.659 174.061 174.600 0.199 0.000 1.090 217 S CA -0.301 57.987 58.200 0.146 0.000 1.089 217 S CB 1.332 64.554 63.200 0.037 0.000 0.997 217 S HN 0.571 nan 8.310 nan 0.000 0.470 218 L N 3.405 124.821 121.223 0.322 0.000 2.347 218 L HA 0.672 5.012 4.340 0.000 0.000 0.268 218 L C -0.697 176.286 176.870 0.188 0.000 1.019 218 L CA -0.395 54.617 54.840 0.287 0.000 0.806 218 L CB 1.091 43.409 42.059 0.431 0.000 1.339 218 L HN 0.688 nan 8.230 nan 0.000 0.463 219 L N 0.901 122.209 121.223 0.141 0.000 2.928 219 L HA 0.196 4.536 4.340 0.000 0.000 0.318 219 L C 0.042 176.943 176.870 0.052 0.000 1.305 219 L CA -0.405 54.466 54.840 0.051 0.000 0.756 219 L CB 0.197 42.265 42.059 0.017 0.000 1.155 219 L HN 0.838 nan 8.230 nan 0.000 0.561 220 T N 0.000 114.630 114.554 0.126 0.000 3.816 220 T HA 0.000 4.350 4.350 0.000 0.000 0.228 220 T CA 0.000 62.173 62.100 0.122 0.000 1.349 220 T CB 0.000 68.955 68.868 0.146 0.000 0.612 220 T HN 0.000 nan 8.240 nan 0.000 0.658