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 2v9g_1_D DATA FIRST_RESID 1 DATA SEQUENCE MQNITYSWFV QGMIKATTDA WLKGWDERNG GNLTLRLDDA DIAPYHDNFH DATA SEQUENCE QQPRYIPLSQ PMPLLANTPF IVTGSGKFFR NVQWDPAANL GIVKVDSDGA DATA SEQUENCE GYHILWGLTN EAVPTSELPA HFLSHCERIK ATNGKDRVIM HCHATNLIAL DATA SEQUENCE TYVLENDTAV FTRQLWEGST ECLVVFPDGV GILPWMVPGT DAIGQATAQE 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 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.248 55.300 -0.087 0.000 0.988 1 M CB 0.000 32.494 32.600 -0.177 0.000 1.302 2 Q N 3.469 123.278 119.800 0.015 0.000 2.658 2 Q HA -0.087 4.253 4.340 0.000 0.000 0.367 2 Q C -0.371 175.717 176.000 0.147 0.000 1.107 2 Q CA 0.801 56.675 55.803 0.119 0.000 1.128 2 Q CB 0.441 29.276 28.738 0.162 0.000 1.099 2 Q HN 0.794 nan 8.270 nan 0.000 0.418 3 N N 3.982 122.720 118.700 0.064 0.000 2.441 3 N HA -0.101 4.639 4.740 0.000 0.000 0.251 3 N C 0.870 176.246 175.510 -0.224 0.000 1.242 3 N CA 0.232 53.218 53.050 -0.106 0.000 0.898 3 N CB 0.499 38.819 38.487 -0.277 0.000 1.100 3 N HN 0.826 nan 8.380 nan 0.000 0.443 4 I N 2.319 122.654 120.570 -0.392 0.000 2.657 4 I HA -0.259 3.911 4.170 0.000 0.000 0.261 4 I C 1.972 177.511 176.117 -0.962 0.000 1.212 4 I CA 1.275 61.992 61.300 -0.971 0.000 1.453 4 I CB -0.117 37.218 38.000 -1.108 0.000 1.092 4 I HN 0.735 nan 8.210 nan 0.000 0.452 5 T N -2.838 111.263 114.554 -0.756 0.000 3.072 5 T HA -0.134 4.216 4.350 0.000 0.000 0.266 5 T C 1.260 175.663 174.700 -0.495 0.000 1.127 5 T CA 0.844 62.555 62.100 -0.648 0.000 1.107 5 T CB -0.491 68.046 68.868 -0.552 0.000 0.910 5 T HN 0.541 nan 8.240 nan 0.000 0.513 6 Y N 2.242 122.346 120.300 -0.327 0.000 2.485 6 Y HA 0.315 4.865 4.550 0.000 0.000 0.260 6 Y C 1.492 177.217 175.900 -0.291 0.000 1.173 6 Y CA -0.947 57.015 58.100 -0.231 0.000 1.252 6 Y CB 0.319 38.706 38.460 -0.121 0.000 1.123 6 Y HN 0.312 nan 8.280 nan 0.000 0.524 7 S N 0.868 116.288 115.700 -0.466 0.000 2.593 7 S HA -0.079 4.391 4.470 0.000 0.000 0.269 7 S C 1.193 175.402 174.600 -0.652 0.000 1.334 7 S CA -0.761 57.009 58.200 -0.718 0.000 1.015 7 S CB 0.368 62.528 63.200 -1.733 0.000 0.912 7 S HN 0.602 nan 8.310 nan 0.000 0.541 8 W N 2.299 123.347 121.300 -0.421 0.000 2.358 8 W HA -0.173 4.487 4.660 0.000 0.000 0.303 8 W C 1.434 177.838 176.519 -0.193 0.000 1.208 8 W CA 1.137 58.358 57.345 -0.205 0.000 1.274 8 W CB -1.419 28.021 29.460 -0.034 0.000 1.138 8 W HN 0.822 nan 8.180 nan 0.000 0.515 9 F N 1.004 120.156 119.950 -1.330 0.000 2.234 9 F HA -0.022 4.505 4.527 0.000 0.000 0.299 9 F C 2.203 177.694 175.800 -0.516 0.000 1.087 9 F CA 1.092 58.386 58.000 -1.178 0.000 1.340 9 F CB -1.642 36.395 39.000 -1.605 0.000 1.031 9 F HN -0.238 nan 8.300 nan 0.000 0.500 10 V N 0.611 120.121 119.914 -0.672 0.000 2.307 10 V HA -0.219 3.901 4.120 0.000 0.000 0.245 10 V C 2.632 178.596 176.094 -0.218 0.000 1.045 10 V CA 1.816 63.894 62.300 -0.370 0.000 1.024 10 V CB -0.750 30.736 31.823 -0.561 0.000 0.651 10 V HN 0.332 nan 8.190 nan 0.000 0.449 11 Q N 0.321 119.987 119.800 -0.224 0.000 2.170 11 Q HA -0.134 4.206 4.340 0.000 0.000 0.203 11 Q C 2.382 178.360 176.000 -0.037 0.000 0.976 11 Q CA 1.820 57.569 55.803 -0.089 0.000 0.858 11 Q CB -0.859 27.852 28.738 -0.046 0.000 0.907 11 Q HN 0.691 nan 8.270 nan 0.000 0.433 12 G N 0.574 109.368 108.800 -0.009 0.000 2.418 12 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 12 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 12 G C 1.440 176.349 174.900 0.015 0.000 1.158 12 G CA 0.683 45.821 45.100 0.063 0.000 0.771 12 G HN 0.183 nan 8.290 nan 0.000 0.545 13 M N 0.289 119.882 119.600 -0.012 0.000 2.159 13 M HA 0.081 4.561 4.480 0.000 0.000 0.263 13 M C 2.634 178.889 176.300 -0.076 0.000 1.063 13 M CA 0.895 56.176 55.300 -0.032 0.000 1.110 13 M CB -0.902 31.685 32.600 -0.022 0.000 1.374 13 M HN 0.237 nan 8.290 nan 0.000 0.411 14 I N -0.061 120.471 120.570 -0.062 0.000 2.226 14 I HA -0.324 3.846 4.170 0.000 0.000 0.245 14 I C 2.613 178.696 176.117 -0.057 0.000 1.100 14 I CA 1.274 62.539 61.300 -0.058 0.000 1.374 14 I CB -0.458 37.522 38.000 -0.034 0.000 1.057 14 I HN 0.324 nan 8.210 nan 0.000 0.413 15 K N 1.363 121.731 120.400 -0.054 0.000 2.026 15 K HA -0.203 4.117 4.320 0.000 0.000 0.208 15 K C 2.222 178.742 176.600 -0.132 0.000 1.048 15 K CA 1.611 57.852 56.287 -0.077 0.000 0.929 15 K CB -0.141 32.317 32.500 -0.071 0.000 0.713 15 K HN 0.278 nan 8.250 nan 0.000 0.439 16 A N 0.917 123.666 122.820 -0.119 0.000 1.858 16 A HA -0.178 4.142 4.320 0.000 0.000 0.216 16 A C 2.277 179.863 177.584 0.004 0.000 1.190 16 A CA 2.548 54.519 52.037 -0.111 0.000 0.617 16 A CB -1.407 17.616 19.000 0.038 0.000 0.827 16 A HN 0.661 nan 8.150 nan 0.000 0.443 17 T N -3.007 111.473 114.554 -0.123 0.000 2.746 17 T HA -0.149 4.201 4.350 0.000 0.000 0.267 17 T C 1.816 176.582 174.700 0.110 0.000 1.039 17 T CA 2.116 64.046 62.100 -0.284 0.000 1.142 17 T CB -1.100 67.282 68.868 -0.810 0.000 0.866 17 T HN 0.328 nan 8.240 nan 0.000 0.444 18 T N 1.902 116.492 114.554 0.060 0.000 2.746 18 T HA -0.090 4.260 4.350 0.000 0.000 0.267 18 T C 1.754 176.569 174.700 0.192 0.000 1.039 18 T CA 1.474 63.672 62.100 0.163 0.000 1.142 18 T CB -0.610 68.307 68.868 0.083 0.000 0.866 18 T HN 0.405 nan 8.240 nan 0.000 0.444 19 D N 1.248 121.674 120.400 0.043 0.000 2.144 19 D HA -0.005 4.635 4.640 0.000 0.000 0.199 19 D C 2.309 178.642 176.300 0.054 0.000 0.984 19 D CA 1.131 55.109 54.000 -0.036 0.000 0.834 19 D CB -0.403 40.193 40.800 -0.340 0.000 0.955 19 D HN 0.397 nan 8.370 nan 0.000 0.465 20 A N 0.124 123.106 122.820 0.269 0.000 1.933 20 A HA -0.164 4.156 4.320 0.000 0.000 0.218 20 A C 2.131 179.808 177.584 0.155 0.000 1.175 20 A CA 1.316 53.534 52.037 0.301 0.000 0.628 20 A CB -1.115 18.325 19.000 0.733 0.000 0.814 20 A HN 0.399 nan 8.150 nan 0.000 0.444 21 W N 0.725 122.113 121.300 0.146 0.000 2.379 21 W HA -0.120 4.540 4.660 0.000 0.000 0.307 21 W C 1.717 178.216 176.519 -0.034 0.000 1.200 21 W CA 1.735 59.127 57.345 0.077 0.000 1.297 21 W CB -0.416 29.122 29.460 0.129 0.000 1.140 21 W HN 0.236 nan 8.180 nan 0.000 0.507 22 L N 0.876 122.002 121.223 -0.162 0.000 2.042 22 L HA -0.245 4.095 4.340 0.000 0.000 0.210 22 L C 2.466 179.065 176.870 -0.452 0.000 1.076 22 L CA 1.379 55.984 54.840 -0.392 0.000 0.749 22 L CB -0.923 41.054 42.059 -0.136 0.000 0.893 22 L HN -0.155 nan 8.230 nan 0.000 0.432 23 K N 0.368 120.466 120.400 -0.505 0.000 2.515 23 K HA -0.025 4.295 4.320 0.000 0.000 0.196 23 K C 1.299 177.551 176.600 -0.580 0.000 1.038 23 K CA 0.880 56.729 56.287 -0.730 0.000 0.967 23 K CB -0.305 31.202 32.500 -1.656 0.000 0.780 23 K HN 0.477 nan 8.250 nan 0.000 0.483 24 G N 0.745 109.273 108.800 -0.453 0.000 2.160 24 G HA2 -0.181 3.779 3.960 0.000 0.000 0.251 24 G HA3 -0.181 3.779 3.960 0.000 0.000 0.251 24 G C 0.235 175.154 174.900 0.031 0.000 1.008 24 G CA 0.217 45.167 45.100 -0.249 0.000 0.724 24 G HN 0.275 nan 8.290 nan 0.000 0.514 25 W N 0.469 121.718 121.300 -0.085 0.000 3.290 25 W HA 0.432 5.092 4.660 0.000 0.000 0.287 25 W C 0.095 176.515 176.519 -0.165 0.000 1.288 25 W CA -0.073 57.221 57.345 -0.085 0.000 1.725 25 W CB -0.028 29.380 29.460 -0.087 0.000 1.103 25 W HN 0.334 nan 8.180 nan 0.000 0.670 26 D N 0.845 121.265 120.400 0.033 0.000 2.517 26 D HA -0.001 4.639 4.640 0.000 0.000 0.263 26 D C 0.162 176.431 176.300 -0.052 0.000 1.233 26 D CA -0.133 53.758 54.000 -0.182 0.000 0.849 26 D CB 0.833 41.314 40.800 -0.531 0.000 1.261 26 D HN -0.166 nan 8.370 nan 0.000 0.516 27 E N 1.348 121.524 120.200 -0.041 0.000 2.371 27 E HA 0.392 4.742 4.350 0.000 0.000 0.257 27 E C 0.973 177.440 176.600 -0.221 0.000 1.134 27 E CA -0.573 55.797 56.400 -0.049 0.000 0.919 27 E CB 1.290 30.985 29.700 -0.009 0.000 1.025 27 E HN 0.234 nan 8.360 nan 0.000 0.438 28 R N 1.367 121.598 120.500 -0.449 0.000 3.750 28 R HA -0.313 4.027 4.340 0.000 0.000 0.495 28 R C 0.671 176.381 176.300 -0.983 0.000 0.241 28 R CA 2.393 57.964 56.100 -0.882 0.000 1.551 28 R CB -1.740 28.397 30.300 -0.272 0.000 0.956 28 R HN 0.964 nan 8.270 nan 0.000 0.584 29 N N 0.828 119.408 118.700 -0.199 0.000 2.276 29 N HA 0.141 4.881 4.740 0.000 0.000 0.212 29 N C 0.225 175.754 175.510 0.032 0.000 1.127 29 N CA 0.466 53.654 53.050 0.230 0.000 0.834 29 N CB 0.204 38.969 38.487 0.464 0.000 1.014 29 N HN 0.661 nan 8.380 nan 0.000 0.491 30 G N -0.137 108.584 108.800 -0.132 0.000 2.432 30 G HA2 0.430 4.390 3.960 0.000 0.000 0.239 30 G HA3 0.430 4.390 3.960 0.000 0.000 0.239 30 G C 0.536 174.991 174.900 -0.742 0.000 1.291 30 G CA 0.410 45.293 45.100 -0.361 0.000 0.863 30 G HN 0.575 nan 8.290 nan 0.000 0.560 31 G N 1.140 109.466 108.800 -0.790 0.000 2.712 31 G HA2 0.298 4.258 3.960 0.000 0.000 0.686 31 G HA3 0.298 4.258 3.960 0.000 0.000 0.686 31 G C -0.617 174.174 174.900 -0.181 0.000 1.321 31 G CA -0.104 44.530 45.100 -0.776 0.000 0.813 31 G HN 2.077 nan 8.290 nan 0.000 0.599 32 N N -1.028 117.778 118.700 0.177 0.000 2.859 32 N HA 0.756 5.496 4.740 0.000 0.000 0.250 32 N C -1.255 174.484 175.510 0.382 0.000 1.341 32 N CA -0.979 52.305 53.050 0.390 0.000 0.881 32 N CB 1.781 40.380 38.487 0.186 0.000 1.516 32 N HN 1.051 nan 8.380 nan 0.000 0.503 33 L N 0.316 121.693 121.223 0.256 0.000 2.482 33 L HA 0.793 5.133 4.340 0.000 0.000 0.263 33 L C -1.375 175.605 176.870 0.183 0.000 0.957 33 L CA -0.413 54.576 54.840 0.249 0.000 0.836 33 L CB 2.228 44.377 42.059 0.150 0.000 1.324 33 L HN 1.055 nan 8.230 nan 0.000 0.406 34 T N 1.691 116.445 114.554 0.333 0.000 2.916 34 T HA 0.640 4.990 4.350 0.000 0.000 0.298 34 T C -1.179 173.806 174.700 0.476 0.000 1.031 34 T CA -0.662 61.654 62.100 0.359 0.000 0.993 34 T CB 2.108 71.228 68.868 0.420 0.000 1.045 34 T HN 0.391 nan 8.240 nan 0.000 0.454 35 L N 1.974 123.431 121.223 0.390 0.000 2.381 35 L HA 0.672 5.012 4.340 0.000 0.000 0.274 35 L C -0.114 176.869 176.870 0.189 0.000 0.988 35 L CA -0.890 54.144 54.840 0.323 0.000 0.824 35 L CB 1.955 44.130 42.059 0.193 0.000 1.263 35 L HN 0.887 nan 8.230 nan 0.000 0.410 36 R N 4.639 125.156 120.500 0.029 0.000 2.347 36 R HA 0.614 4.954 4.340 0.000 0.000 0.304 36 R C -1.131 174.965 176.300 -0.339 0.000 1.072 36 R CA -0.175 55.562 56.100 -0.606 0.000 0.980 36 R CB 0.394 30.347 30.300 -0.578 0.000 0.986 36 R HN 0.815 nan 8.270 nan 0.000 0.448 37 L N 2.119 123.077 121.223 -0.442 0.000 2.341 37 L HA 0.530 4.870 4.340 0.000 0.000 0.267 37 L C -0.279 176.461 176.870 -0.217 0.000 1.022 37 L CA -1.161 53.520 54.840 -0.265 0.000 0.844 37 L CB 1.404 43.213 42.059 -0.416 0.000 1.436 37 L HN 0.604 nan 8.230 nan 0.000 0.483 38 D N -1.275 119.062 120.400 -0.105 0.000 2.392 38 D HA 0.174 4.814 4.640 0.000 0.000 0.246 38 D C 0.156 176.434 176.300 -0.037 0.000 1.013 38 D CA -0.442 53.523 54.000 -0.058 0.000 0.993 38 D CB 1.443 42.248 40.800 0.008 0.000 1.219 38 D HN 0.366 nan 8.370 nan 0.000 0.538 39 D N 0.230 120.624 120.400 -0.009 0.000 2.144 39 D HA -0.105 4.535 4.640 0.000 0.000 0.200 39 D C 1.638 177.981 176.300 0.072 0.000 0.978 39 D CA 0.832 54.848 54.000 0.027 0.000 0.833 39 D CB 0.126 40.943 40.800 0.027 0.000 0.961 39 D HN 0.395 nan 8.370 nan 0.000 0.470 40 A N 1.323 124.186 122.820 0.071 0.000 1.972 40 A HA -0.189 4.131 4.320 0.000 0.000 0.219 40 A C 1.815 179.506 177.584 0.178 0.000 1.169 40 A CA 1.457 53.555 52.037 0.102 0.000 0.635 40 A CB -0.215 18.836 19.000 0.084 0.000 0.810 40 A HN 0.082 nan 8.150 nan 0.000 0.446 41 D N 0.279 120.799 120.400 0.199 0.000 2.084 41 D HA -0.138 4.502 4.640 0.000 0.000 0.194 41 D C 1.855 178.406 176.300 0.418 0.000 0.990 41 D CA 1.897 56.101 54.000 0.340 0.000 0.826 41 D CB -0.370 40.525 40.800 0.159 0.000 0.971 41 D HN 0.740 nan 8.370 nan 0.000 0.453 42 I N -2.159 118.556 120.570 0.241 0.000 3.793 42 I HA 0.290 4.460 4.170 0.000 0.000 0.315 42 I C 2.049 178.467 176.117 0.503 0.000 1.275 42 I CA 0.004 61.571 61.300 0.444 0.000 1.214 42 I CB 0.119 38.271 38.000 0.253 0.000 1.018 42 I HN -0.234 nan 8.210 nan 0.000 0.439 43 A N 2.689 125.692 122.820 0.305 0.000 1.908 43 A HA -0.012 4.308 4.320 0.000 0.000 0.218 43 A C 0.188 177.870 177.584 0.162 0.000 1.181 43 A CA 1.590 53.752 52.037 0.209 0.000 0.627 43 A CB -1.851 17.213 19.000 0.107 0.000 0.818 43 A HN 0.416 nan 8.150 nan 0.000 0.445 44 P HA -0.101 nan 4.420 nan 0.000 0.220 44 P C 0.117 177.202 177.300 -0.359 0.000 1.148 44 P CA 0.890 63.868 63.100 -0.202 0.000 0.803 44 P CB -0.145 31.265 31.700 -0.485 0.000 0.782 45 Y N -1.365 118.918 120.300 -0.029 0.000 2.532 45 Y HA 0.042 4.592 4.550 0.000 0.000 0.283 45 Y C 2.348 177.736 175.900 -0.854 0.000 1.181 45 Y CA -0.365 57.557 58.100 -0.297 0.000 1.256 45 Y CB -1.399 36.976 38.460 -0.142 0.000 1.112 45 Y HN 0.208 nan 8.280 nan 0.000 0.521 46 H N -0.932 117.637 119.070 -0.834 0.000 2.400 46 H HA -0.263 4.293 4.556 0.000 0.000 0.295 46 H C 1.135 175.900 175.328 -0.937 0.000 1.118 46 H CA 1.733 56.944 56.048 -1.394 0.000 1.256 46 H CB -0.604 28.889 29.762 -0.449 0.000 1.365 46 H HN 0.389 nan 8.280 nan 0.000 0.502 47 D N 0.601 120.454 120.400 -0.912 0.000 2.384 47 D HA -0.087 4.553 4.640 0.000 0.000 0.222 47 D C 1.062 177.209 176.300 -0.256 0.000 0.976 47 D CA 0.722 54.429 54.000 -0.489 0.000 0.915 47 D CB -0.226 40.280 40.800 -0.490 0.000 0.896 47 D HN 0.525 nan 8.370 nan 0.000 0.523 48 N N -1.345 117.204 118.700 -0.252 0.000 2.254 48 N HA 0.096 4.836 4.740 0.000 0.000 0.190 48 N C -0.529 175.155 175.510 0.290 0.000 1.107 48 N CA -0.307 52.758 53.050 0.025 0.000 0.869 48 N CB 0.342 38.849 38.487 0.034 0.000 0.983 48 N HN -0.007 nan 8.380 nan 0.000 0.487 49 F N 1.583 121.610 119.950 0.129 0.000 2.496 49 F HA 0.117 4.644 4.527 0.000 0.000 0.344 49 F C 1.320 177.175 175.800 0.092 0.000 1.155 49 F CA -1.018 57.078 58.000 0.159 0.000 1.302 49 F CB -0.227 38.884 39.000 0.185 0.000 1.159 49 F HN 0.053 nan 8.300 nan 0.000 0.595 50 H N 0.638 119.898 119.070 0.316 0.000 2.836 50 H HA 0.053 4.609 4.556 0.000 0.000 0.368 50 H C 1.023 176.455 175.328 0.173 0.000 1.164 50 H CA 0.385 56.535 56.048 0.169 0.000 1.425 50 H CB 0.538 30.357 29.762 0.095 0.000 1.414 50 H HN 0.548 nan 8.280 nan 0.000 0.614 51 Q N 0.407 120.357 119.800 0.250 0.000 2.392 51 Q HA 0.052 4.392 4.340 0.000 0.000 0.203 51 Q C -0.020 176.068 176.000 0.146 0.000 0.917 51 Q CA 0.605 56.513 55.803 0.176 0.000 0.939 51 Q CB 0.674 29.485 28.738 0.121 0.000 1.063 51 Q HN 0.601 nan 8.270 nan 0.000 0.516 52 Q N 1.469 121.357 119.800 0.147 0.000 2.805 52 Q HA 0.318 4.658 4.340 0.000 0.000 0.360 52 Q C -2.464 173.596 176.000 0.100 0.000 0.832 52 Q CA -1.671 54.195 55.803 0.104 0.000 1.020 52 Q CB 1.478 30.256 28.738 0.067 0.000 1.444 52 Q HN 0.208 nan 8.270 nan 0.000 0.391 53 P HA -0.138 nan 4.420 nan 0.000 0.263 53 P C -0.375 177.006 177.300 0.135 0.000 1.162 53 P CA 0.715 63.905 63.100 0.150 0.000 0.758 53 P CB 0.549 32.383 31.700 0.224 0.000 0.773 54 R N 1.872 122.388 120.500 0.026 0.000 2.490 54 R HA 0.389 4.729 4.340 0.000 0.000 0.278 54 R C -0.380 175.914 176.300 -0.010 0.000 1.069 54 R CA -0.293 55.804 56.100 -0.005 0.000 1.080 54 R CB 0.404 30.652 30.300 -0.087 0.000 1.030 54 R HN 0.493 nan 8.270 nan 0.000 0.491 55 Y N 2.498 122.668 120.300 -0.216 0.000 2.429 55 Y HA 0.552 5.102 4.550 0.000 0.000 0.342 55 Y C -0.867 174.793 175.900 -0.399 0.000 1.004 55 Y CA -0.907 56.928 58.100 -0.442 0.000 1.075 55 Y CB 1.129 39.272 38.460 -0.529 0.000 1.214 55 Y HN 0.408 nan 8.280 nan 0.000 0.455 56 I N 8.005 127.762 120.570 -1.355 0.000 2.512 56 I HA 0.316 4.486 4.170 0.000 0.000 0.287 56 I C -2.462 172.977 176.117 -1.131 0.000 1.069 56 I CA -2.326 58.361 61.300 -1.022 0.000 1.056 56 I CB 2.415 39.878 38.000 -0.896 0.000 1.229 56 I HN 0.482 nan 8.210 nan 0.000 0.429 57 P HA 0.002 nan 4.420 nan 0.000 0.266 57 P C -0.877 176.288 177.300 -0.224 0.000 1.195 57 P CA -0.239 62.725 63.100 -0.228 0.000 0.768 57 P CB 1.302 32.969 31.700 -0.055 0.000 0.838 58 L N 2.755 123.922 121.223 -0.094 0.000 2.325 58 L HA 0.210 4.550 4.340 0.000 0.000 0.279 58 L C 1.969 178.870 176.870 0.050 0.000 1.054 58 L CA 0.266 55.130 54.840 0.039 0.000 0.804 58 L CB 0.759 42.904 42.059 0.142 0.000 1.200 58 L HN 0.443 nan 8.230 nan 0.000 0.436 59 S N 2.480 118.220 115.700 0.067 0.000 2.389 59 S HA -0.182 4.288 4.470 0.000 0.000 0.231 59 S C 0.440 175.069 174.600 0.047 0.000 1.052 59 S CA 2.008 60.236 58.200 0.047 0.000 1.053 59 S CB -0.090 63.139 63.200 0.049 0.000 0.886 59 S HN 0.788 nan 8.310 nan 0.000 0.456 60 Q N -0.877 118.964 119.800 0.068 0.000 2.522 60 Q HA 0.555 4.895 4.340 0.000 0.000 0.285 60 Q C -3.367 172.676 176.000 0.071 0.000 0.982 60 Q CA -2.122 53.716 55.803 0.058 0.000 0.805 60 Q CB 1.095 29.863 28.738 0.049 0.000 1.457 60 Q HN -0.027 nan 8.270 nan 0.000 0.394 61 P HA 0.109 nan 4.420 nan 0.000 0.268 61 P C -1.001 176.332 177.300 0.055 0.000 1.204 61 P CA 0.370 63.504 63.100 0.057 0.000 0.768 61 P CB 0.321 32.048 31.700 0.045 0.000 0.842 62 M N 5.097 124.727 119.600 0.049 0.000 2.353 62 M HA 0.186 4.666 4.480 0.000 0.000 0.218 62 M C -1.754 174.555 176.300 0.016 0.000 1.044 62 M CA -1.428 53.890 55.300 0.031 0.000 0.615 62 M CB 2.296 34.907 32.600 0.017 0.000 1.531 62 M HN 0.220 nan 8.290 nan 0.000 0.378 63 P HA -0.179 nan 4.420 nan 0.000 0.218 63 P C 1.350 178.660 177.300 0.017 0.000 1.148 63 P CA 1.022 64.136 63.100 0.024 0.000 0.822 63 P CB 0.408 32.123 31.700 0.026 0.000 0.784 64 L N -0.500 120.733 121.223 0.017 0.000 2.187 64 L HA -0.067 4.273 4.340 0.000 0.000 0.213 64 L C 1.986 178.861 176.870 0.008 0.000 1.100 64 L CA 1.656 56.507 54.840 0.018 0.000 0.765 64 L CB -1.147 40.930 42.059 0.029 0.000 0.904 64 L HN -0.101 nan 8.230 nan 0.000 0.437 65 L N -0.445 120.771 121.223 -0.011 0.000 2.741 65 L HA 0.370 4.710 4.340 0.000 0.000 0.237 65 L C 0.995 177.857 176.870 -0.013 0.000 1.178 65 L CA -0.283 54.540 54.840 -0.028 0.000 0.973 65 L CB -0.685 41.300 42.059 -0.123 0.000 1.255 65 L HN 0.143 nan 8.230 nan 0.000 0.498 66 A N 0.609 123.432 122.820 0.006 0.000 2.531 66 A HA 0.053 4.373 4.320 0.000 0.000 0.236 66 A C 0.998 178.598 177.584 0.027 0.000 1.062 66 A CA 0.075 52.128 52.037 0.028 0.000 0.760 66 A CB -0.104 18.915 19.000 0.032 0.000 0.995 66 A HN 0.665 nan 8.150 nan 0.000 0.501 67 N N -0.006 118.725 118.700 0.051 0.000 2.708 67 N HA -0.145 4.595 4.740 0.000 0.000 0.249 67 N C -0.448 175.069 175.510 0.012 0.000 1.097 67 N CA 1.625 54.701 53.050 0.043 0.000 0.710 67 N CB -1.645 36.859 38.487 0.028 0.000 1.032 67 N HN 0.692 nan 8.380 nan 0.000 0.551 68 T N 1.796 116.358 114.554 0.013 0.000 2.771 68 T HA 0.417 4.767 4.350 0.000 0.000 0.281 68 T C -2.245 172.430 174.700 -0.042 0.000 0.982 68 T CA -1.099 60.956 62.100 -0.074 0.000 0.978 68 T CB 2.881 71.678 68.868 -0.118 0.000 0.930 68 T HN 0.016 nan 8.240 nan 0.000 0.447 69 P HA 0.608 nan 4.420 nan 0.000 0.292 69 P C -1.345 175.807 177.300 -0.247 0.000 1.283 69 P CA -0.622 62.427 63.100 -0.085 0.000 0.835 69 P CB 0.920 32.547 31.700 -0.121 0.000 1.017 70 F N 1.158 121.052 119.950 -0.094 0.000 2.599 70 F HA 0.517 5.044 4.527 0.000 0.000 0.311 70 F C 0.246 175.998 175.800 -0.079 0.000 1.076 70 F CA -1.052 56.899 58.000 -0.082 0.000 0.937 70 F CB 1.932 40.935 39.000 0.005 0.000 1.282 70 F HN 0.151 nan 8.300 nan 0.000 0.460 71 I N 3.804 124.445 120.570 0.119 0.000 2.377 71 I HA 0.756 4.926 4.170 0.000 0.000 0.293 71 I C -1.255 174.931 176.117 0.116 0.000 0.987 71 I CA -0.747 60.606 61.300 0.088 0.000 1.185 71 I CB 0.972 38.989 38.000 0.029 0.000 1.341 71 I HN 0.489 nan 8.210 nan 0.000 0.455 72 V N 2.635 122.595 119.914 0.075 0.000 3.078 72 V HA 0.675 4.795 4.120 0.000 0.000 0.311 72 V C -0.096 175.996 176.094 -0.004 0.000 1.138 72 V CA -0.427 61.878 62.300 0.008 0.000 1.007 72 V CB 1.441 33.199 31.823 -0.109 0.000 1.045 72 V HN 0.798 nan 8.190 nan 0.000 0.432 73 T N 0.476 115.017 114.554 -0.023 0.000 2.904 73 T HA 0.688 5.038 4.350 0.000 0.000 0.290 73 T C 0.564 175.263 174.700 -0.003 0.000 1.018 73 T CA 0.215 62.315 62.100 0.000 0.000 1.075 73 T CB 1.003 69.906 68.868 0.058 0.000 0.986 73 T HN 1.667 nan 8.240 nan 0.000 0.523 74 G N 0.475 109.287 108.800 0.020 0.000 2.562 74 G HA2 0.443 4.403 3.960 0.000 0.000 0.275 74 G HA3 0.443 4.403 3.960 0.000 0.000 0.275 74 G C -0.204 174.721 174.900 0.042 0.000 1.196 74 G CA -0.801 44.303 45.100 0.007 0.000 0.908 74 G HN 0.878 nan 8.290 nan 0.000 0.524 75 S N -0.897 114.817 115.700 0.023 0.000 2.528 75 S HA 0.444 4.914 4.470 0.000 0.000 0.277 75 S C 1.419 176.056 174.600 0.063 0.000 1.297 75 S CA 0.845 59.074 58.200 0.048 0.000 1.052 75 S CB 0.254 63.469 63.200 0.026 0.000 0.917 75 S HN 2.132 nan 8.310 nan 0.000 0.492 76 G N 3.715 112.582 108.800 0.112 0.000 2.187 76 G HA2 -0.198 3.762 3.960 0.000 0.000 0.261 76 G HA3 -0.198 3.762 3.960 0.000 0.000 0.261 76 G C -0.099 174.854 174.900 0.089 0.000 1.000 76 G CA 0.235 45.409 45.100 0.124 0.000 0.718 76 G HN 0.604 nan 8.290 nan 0.000 0.519 77 K N -0.275 120.214 120.400 0.148 0.000 2.110 77 K HA 0.602 4.922 4.320 0.000 0.000 0.263 77 K C -0.175 176.685 176.600 0.434 0.000 0.975 77 K CA -0.924 55.444 56.287 0.136 0.000 0.895 77 K CB 0.833 33.399 32.500 0.110 0.000 1.060 77 K HN -0.000 nan 8.250 nan 0.000 0.448 78 F N 2.542 122.564 119.950 0.119 0.000 2.391 78 F HA 0.191 4.718 4.527 0.000 0.000 0.359 78 F C 1.428 177.351 175.800 0.205 0.000 1.122 78 F CA -1.676 56.405 58.000 0.135 0.000 1.120 78 F CB -0.087 38.939 39.000 0.043 0.000 1.142 78 F HN 0.404 nan 8.300 nan 0.000 0.483 79 F N 1.694 121.748 119.950 0.173 0.000 2.141 79 F HA -0.246 4.281 4.527 0.000 0.000 0.300 79 F C 2.489 178.292 175.800 0.004 0.000 1.079 79 F CA 1.400 59.468 58.000 0.112 0.000 1.264 79 F CB -0.394 38.706 39.000 0.167 0.000 1.011 79 F HN 0.438 nan 8.300 nan 0.000 0.487 80 R N 0.744 121.247 120.500 0.005 0.000 2.193 80 R HA -0.124 4.216 4.340 0.000 0.000 0.229 80 R C 1.126 177.261 176.300 -0.275 0.000 1.110 80 R CA 1.076 56.832 56.100 -0.573 0.000 0.988 80 R CB -0.493 29.047 30.300 -1.266 0.000 0.871 80 R HN 0.296 nan 8.270 nan 0.000 0.458 81 N N -0.178 118.509 118.700 -0.021 0.000 2.299 81 N HA -0.019 4.721 4.740 0.000 0.000 0.187 81 N C 1.565 177.139 175.510 0.106 0.000 1.099 81 N CA 0.217 53.303 53.050 0.061 0.000 0.867 81 N CB 0.389 38.940 38.487 0.105 0.000 0.974 81 N HN -0.034 nan 8.380 nan 0.000 0.477 82 V N 2.547 122.492 119.914 0.051 0.000 2.392 82 V HA -0.289 3.831 4.120 0.000 0.000 0.249 82 V C 2.661 178.771 176.094 0.027 0.000 1.059 82 V CA 1.875 64.187 62.300 0.020 0.000 1.051 82 V CB -0.591 31.201 31.823 -0.052 0.000 0.658 82 V HN 0.481 nan 8.190 nan 0.000 0.455 83 Q N -1.113 118.712 119.800 0.040 0.000 2.079 83 Q HA -0.278 4.062 4.340 0.000 0.000 0.200 83 Q C 2.164 178.219 176.000 0.092 0.000 0.974 83 Q CA 2.065 57.899 55.803 0.051 0.000 0.840 83 Q CB -0.666 28.103 28.738 0.053 0.000 0.898 83 Q HN 0.691 nan 8.270 nan 0.000 0.430 84 W N 2.455 123.730 121.300 -0.042 0.000 2.379 84 W HA -0.077 4.583 4.660 0.000 0.000 0.307 84 W C 0.020 176.525 176.519 -0.024 0.000 1.200 84 W CA 1.560 58.886 57.345 -0.033 0.000 1.297 84 W CB 0.205 29.636 29.460 -0.048 0.000 1.140 84 W HN 0.100 nan 8.180 nan 0.000 0.507 85 D N -1.699 118.620 120.400 -0.135 0.000 2.405 85 D HA 0.216 4.856 4.640 0.000 0.000 0.264 85 D C -1.986 174.238 176.300 -0.126 0.000 1.240 85 D CA -2.135 51.660 54.000 -0.341 0.000 0.893 85 D CB 1.030 41.546 40.800 -0.473 0.000 1.198 85 D HN -0.175 nan 8.370 nan 0.000 0.514 86 P HA -0.164 nan 4.420 nan 0.000 0.213 86 P C 1.254 178.577 177.300 0.039 0.000 1.170 86 P CA 1.740 64.863 63.100 0.038 0.000 0.902 86 P CB 0.273 32.027 31.700 0.090 0.000 0.789 87 A N -0.409 122.400 122.820 -0.019 0.000 2.032 87 A HA -0.159 4.161 4.320 0.000 0.000 0.221 87 A C 2.235 179.600 177.584 -0.364 0.000 1.165 87 A CA 2.169 53.964 52.037 -0.404 0.000 0.645 87 A CB -1.569 17.223 19.000 -0.347 0.000 0.807 87 A HN 0.242 nan 8.150 nan 0.000 0.453 88 A N -1.084 121.614 122.820 -0.204 0.000 2.132 88 A HA 0.047 4.367 4.320 0.000 0.000 0.213 88 A C 1.573 179.099 177.584 -0.096 0.000 1.154 88 A CA 1.024 52.974 52.037 -0.145 0.000 0.753 88 A CB -0.112 18.828 19.000 -0.099 0.000 0.826 88 A HN 0.543 nan 8.150 nan 0.000 0.469 89 N N -1.115 117.542 118.700 -0.071 0.000 2.166 89 N HA 0.282 5.022 4.740 0.000 0.000 0.213 89 N C -0.382 175.116 175.510 -0.020 0.000 1.222 89 N CA 0.182 53.218 53.050 -0.024 0.000 0.900 89 N CB 0.915 39.412 38.487 0.016 0.000 1.055 89 N HN 0.312 nan 8.380 nan 0.000 0.515 90 L N -0.177 121.026 121.223 -0.032 0.000 2.333 90 L HA 0.775 5.115 4.340 0.000 0.000 0.263 90 L C 0.013 176.873 176.870 -0.017 0.000 1.014 90 L CA -1.000 53.863 54.840 0.039 0.000 0.820 90 L CB 2.411 44.575 42.059 0.176 0.000 1.352 90 L HN -0.116 nan 8.230 nan 0.000 0.421 91 G N 1.267 110.119 108.800 0.087 0.000 2.733 91 G HA2 0.659 4.619 3.960 0.000 0.000 0.297 91 G HA3 0.659 4.619 3.960 0.000 0.000 0.297 91 G C -1.528 173.509 174.900 0.228 0.000 1.422 91 G CA -0.429 44.719 45.100 0.081 0.000 0.942 91 G HN 0.380 nan 8.290 nan 0.000 0.510 92 I N 1.754 122.527 120.570 0.338 0.000 2.339 92 I HA 0.441 4.611 4.170 0.000 0.000 0.290 92 I C 0.245 176.442 176.117 0.133 0.000 0.994 92 I CA -0.995 60.439 61.300 0.223 0.000 1.191 92 I CB 1.643 39.783 38.000 0.233 0.000 1.343 92 I HN 0.389 nan 8.210 nan 0.000 0.458 93 V N 3.502 123.477 119.914 0.102 0.000 2.815 93 V HA 0.641 4.761 4.120 0.000 0.000 0.314 93 V C -0.698 175.494 176.094 0.164 0.000 1.064 93 V CA -0.791 61.582 62.300 0.122 0.000 0.952 93 V CB 2.031 33.837 31.823 -0.029 0.000 1.020 93 V HN 0.757 nan 8.190 nan 0.000 0.439 94 K N 2.529 123.063 120.400 0.222 0.000 2.507 94 K HA 0.654 4.974 4.320 0.000 0.000 0.252 94 K C -1.321 175.458 176.600 0.298 0.000 0.943 94 K CA -0.689 55.722 56.287 0.207 0.000 0.808 94 K CB 2.215 34.784 32.500 0.115 0.000 1.142 94 K HN 0.780 nan 8.250 nan 0.000 0.426 95 V N 3.912 123.971 119.914 0.242 0.000 2.508 95 V HA -0.009 4.111 4.120 0.000 0.000 0.281 95 V C 0.287 176.506 176.094 0.209 0.000 1.041 95 V CA -0.586 61.848 62.300 0.224 0.000 1.016 95 V CB 0.375 32.252 31.823 0.090 0.000 0.984 95 V HN 0.867 nan 8.190 nan 0.000 0.478 96 D N 3.534 124.096 120.400 0.269 0.000 2.354 96 D HA 0.009 4.649 4.640 0.000 0.000 0.238 96 D C 1.430 177.817 176.300 0.145 0.000 1.250 96 D CA 0.208 54.356 54.000 0.246 0.000 0.911 96 D CB 0.425 41.420 40.800 0.324 0.000 1.163 96 D HN 0.544 nan 8.370 nan 0.000 0.456 97 S N -0.376 115.389 115.700 0.110 0.000 2.444 97 S HA -0.300 4.170 4.470 0.000 0.000 0.244 97 S C 0.543 175.180 174.600 0.061 0.000 1.025 97 S CA 1.409 59.651 58.200 0.070 0.000 0.995 97 S CB -0.805 62.427 63.200 0.052 0.000 0.781 97 S HN 0.759 nan 8.310 nan 0.000 0.496 98 D N -1.191 119.253 120.400 0.074 0.000 2.650 98 D HA 0.434 5.074 4.640 0.000 0.000 0.265 98 D C 0.888 177.228 176.300 0.067 0.000 1.339 98 D CA -0.096 53.940 54.000 0.060 0.000 0.816 98 D CB -0.351 40.479 40.800 0.050 0.000 1.091 98 D HN 0.287 nan 8.370 nan 0.000 0.483 99 G N -0.012 108.833 108.800 0.075 0.000 2.296 99 G HA2 -0.282 3.678 3.960 0.000 0.000 0.282 99 G HA3 -0.282 3.678 3.960 0.000 0.000 0.282 99 G C 1.054 176.009 174.900 0.092 0.000 1.014 99 G CA 0.460 45.602 45.100 0.069 0.000 0.812 99 G HN 0.784 nan 8.290 nan 0.000 0.508 100 A N -1.430 121.462 122.820 0.120 0.000 2.095 100 A HA 0.673 4.993 4.320 0.000 0.000 0.212 100 A C 1.588 179.252 177.584 0.134 0.000 1.162 100 A CA 1.626 53.739 52.037 0.127 0.000 0.753 100 A CB 0.264 19.343 19.000 0.131 0.000 0.840 100 A HN 2.074 nan 8.150 nan 0.000 0.468 101 G N -2.199 106.687 108.800 0.143 0.000 2.490 101 G HA2 0.510 4.470 3.960 0.000 0.000 0.308 101 G HA3 0.510 4.470 3.960 0.000 0.000 0.308 101 G C -1.227 173.617 174.900 -0.094 0.000 1.286 101 G CA -0.022 44.987 45.100 -0.151 0.000 0.825 101 G HN 0.806 nan 8.290 nan 0.000 0.479 102 Y N -1.935 118.074 120.300 -0.484 0.000 2.625 102 Y HA 0.831 5.381 4.550 0.000 0.000 0.338 102 Y C -1.067 174.634 175.900 -0.331 0.000 1.123 102 Y CA -1.488 56.506 58.100 -0.176 0.000 1.046 102 Y CB 1.064 39.520 38.460 -0.007 0.000 1.299 102 Y HN 0.635 nan 8.280 nan 0.000 0.464 103 H N 1.161 120.344 119.070 0.188 0.000 2.492 103 H HA 0.571 5.127 4.556 0.000 0.000 0.345 103 H C -0.818 174.617 175.328 0.179 0.000 1.136 103 H CA -0.857 55.281 56.048 0.150 0.000 1.202 103 H CB 1.838 31.699 29.762 0.166 0.000 1.524 103 H HN 0.678 nan 8.280 nan 0.000 0.506 104 I N 4.502 125.206 120.570 0.223 0.000 2.269 104 I HA 0.000 4.170 4.170 0.000 0.000 0.293 104 I C 0.785 177.004 176.117 0.170 0.000 1.106 104 I CA 0.099 61.495 61.300 0.161 0.000 1.248 104 I CB 0.448 38.478 38.000 0.050 0.000 1.444 104 I HN 0.554 nan 8.210 nan 0.000 0.497 105 L N 5.233 126.539 121.223 0.139 0.000 2.072 105 L HA 0.008 4.348 4.340 0.000 0.000 0.205 105 L C 0.415 177.469 176.870 0.306 0.000 1.079 105 L CA 1.110 55.973 54.840 0.039 0.000 0.752 105 L CB -0.091 41.698 42.059 -0.450 0.000 0.906 105 L HN 0.612 nan 8.230 nan 0.000 0.436 106 W N -0.749 120.631 121.300 0.133 0.000 3.217 106 W HA 0.498 5.158 4.660 0.000 0.000 0.323 106 W C 0.176 176.798 176.519 0.171 0.000 1.216 106 W CA 0.191 57.587 57.345 0.086 0.000 1.194 106 W CB 1.014 30.509 29.460 0.059 0.000 1.397 106 W HN 0.167 nan 8.180 nan 0.000 0.537 107 G N 2.589 110.569 108.800 -1.366 0.000 2.593 107 G HA2 -0.121 3.839 3.960 0.000 0.000 0.237 107 G HA3 -0.121 3.839 3.960 0.000 0.000 0.237 107 G C -0.197 174.470 174.900 -0.389 0.000 1.312 107 G CA -0.126 44.195 45.100 -1.297 0.000 0.896 107 G HN 1.831 nan 8.290 nan 0.000 0.574 108 L N -0.440 120.577 121.223 -0.344 0.000 3.737 108 L HA -0.158 4.182 4.340 0.000 0.000 0.418 108 L C 2.038 178.817 176.870 -0.152 0.000 1.216 108 L CA 2.594 57.329 54.840 -0.176 0.000 0.915 108 L CB -2.506 39.486 42.059 -0.111 0.000 1.834 108 L HN 2.080 nan 8.230 nan 0.000 0.943 109 T N -3.921 110.531 114.554 -0.170 0.000 2.663 109 T HA 0.215 4.565 4.350 0.000 0.000 0.325 109 T C 1.056 175.702 174.700 -0.089 0.000 1.059 109 T CA 0.230 62.267 62.100 -0.104 0.000 1.039 109 T CB 0.454 69.248 68.868 -0.122 0.000 0.996 109 T HN 0.582 nan 8.240 nan 0.000 0.539 110 N N 0.797 119.458 118.700 -0.066 0.000 2.714 110 N HA -0.228 4.512 4.740 0.000 0.000 0.253 110 N C 0.170 175.646 175.510 -0.057 0.000 1.024 110 N CA 1.337 54.355 53.050 -0.053 0.000 0.726 110 N CB -1.811 36.648 38.487 -0.046 0.000 0.908 110 N HN 0.952 nan 8.380 nan 0.000 0.542 111 E N -3.420 116.740 120.200 -0.067 0.000 3.370 111 E HA -0.294 4.056 4.350 0.000 0.000 0.291 111 E C 0.099 176.663 176.600 -0.060 0.000 0.916 111 E CA 0.924 57.286 56.400 -0.063 0.000 0.981 111 E CB -1.462 28.210 29.700 -0.046 0.000 1.498 111 E HN 0.721 nan 8.360 nan 0.000 0.452 112 A N 0.437 123.216 122.820 -0.068 0.000 2.332 112 A HA 0.590 4.910 4.320 0.000 0.000 0.258 112 A C 0.487 178.038 177.584 -0.055 0.000 1.087 112 A CA 0.125 52.127 52.037 -0.058 0.000 0.802 112 A CB 0.699 19.660 19.000 -0.065 0.000 1.042 112 A HN 0.453 nan 8.150 nan 0.000 0.489 113 V N -2.100 117.792 119.914 -0.036 0.000 3.158 113 V HA 0.737 4.857 4.120 0.000 0.000 0.311 113 V C -3.014 173.065 176.094 -0.025 0.000 1.181 113 V CA -2.664 59.625 62.300 -0.019 0.000 1.054 113 V CB 1.171 32.990 31.823 -0.008 0.000 1.085 113 V HN 0.679 nan 8.190 nan 0.000 0.446 114 P HA 0.161 nan 4.420 nan 0.000 0.271 114 P C 0.117 177.364 177.300 -0.088 0.000 1.244 114 P CA 0.232 63.270 63.100 -0.102 0.000 0.793 114 P CB 0.133 31.702 31.700 -0.218 0.000 0.984 115 T N -0.418 114.063 114.554 -0.121 0.000 2.906 115 T HA 0.019 4.369 4.350 0.000 0.000 0.320 115 T C 1.364 176.026 174.700 -0.063 0.000 1.088 115 T CA 0.540 62.598 62.100 -0.070 0.000 1.120 115 T CB -0.192 68.615 68.868 -0.102 0.000 1.000 115 T HN 0.446 nan 8.240 nan 0.000 0.550 116 S N 2.172 117.883 115.700 0.017 0.000 2.607 116 S HA 0.078 4.548 4.470 0.000 0.000 0.224 116 S C 0.971 175.610 174.600 0.066 0.000 0.969 116 S CA 0.122 58.346 58.200 0.040 0.000 0.927 116 S CB 0.018 63.265 63.200 0.078 0.000 0.772 116 S HN 0.755 nan 8.310 nan 0.000 0.533 117 E N 0.453 120.699 120.200 0.077 0.000 2.501 117 E HA 0.261 4.611 4.350 0.000 0.000 0.201 117 E C 1.254 177.926 176.600 0.120 0.000 1.016 117 E CA -0.209 56.308 56.400 0.196 0.000 0.920 117 E CB 0.088 30.023 29.700 0.392 0.000 1.023 117 E HN 0.397 nan 8.360 nan 0.000 0.474 118 L N 2.906 124.059 121.223 -0.115 0.000 1.997 118 L HA -0.165 4.175 4.340 0.000 0.000 0.216 118 L C -0.768 175.981 176.870 -0.201 0.000 1.074 118 L CA 2.497 57.136 54.840 -0.336 0.000 0.763 118 L CB -1.218 40.567 42.059 -0.457 0.000 0.890 118 L HN 0.076 nan 8.230 nan 0.000 0.434 119 P HA -0.255 nan 4.420 nan 0.000 0.216 119 P C 1.414 178.769 177.300 0.091 0.000 1.157 119 P CA 2.498 65.613 63.100 0.025 0.000 0.880 119 P CB -0.244 31.468 31.700 0.021 0.000 0.791 120 A N -0.317 122.572 122.820 0.114 0.000 1.902 120 A HA -0.219 4.101 4.320 0.000 0.000 0.217 120 A C 2.346 180.044 177.584 0.190 0.000 1.181 120 A CA 1.373 53.470 52.037 0.100 0.000 0.623 120 A CB -1.798 17.265 19.000 0.106 0.000 0.818 120 A HN 0.244 nan 8.150 nan 0.000 0.443 121 H N -1.636 117.543 119.070 0.182 0.000 2.270 121 H HA -0.119 4.437 4.556 0.000 0.000 0.299 121 H C 2.094 177.672 175.328 0.417 0.000 1.077 121 H CA 1.960 58.177 56.048 0.282 0.000 1.294 121 H CB -0.413 29.439 29.762 0.149 0.000 1.371 121 H HN 0.620 nan 8.280 nan 0.000 0.491 122 F N 0.927 121.025 119.950 0.247 0.000 2.126 122 F HA -0.240 4.287 4.527 0.000 0.000 0.299 122 F C 2.690 178.579 175.800 0.149 0.000 1.096 122 F CA 0.227 58.296 58.000 0.115 0.000 1.255 122 F CB -0.145 38.824 39.000 -0.052 0.000 0.997 122 F HN 0.072 nan 8.300 nan 0.000 0.479 123 L N -0.766 120.638 121.223 0.302 0.000 2.017 123 L HA -0.247 4.093 4.340 0.000 0.000 0.208 123 L C 2.489 179.443 176.870 0.140 0.000 1.073 123 L CA 1.269 56.211 54.840 0.169 0.000 0.745 123 L CB -0.785 41.330 42.059 0.093 0.000 0.894 123 L HN 0.021 nan 8.230 nan 0.000 0.432 124 S N -1.724 114.049 115.700 0.121 0.000 2.383 124 S HA -0.160 4.310 4.470 0.000 0.000 0.227 124 S C 1.876 176.528 174.600 0.086 0.000 1.026 124 S CA 0.659 58.891 58.200 0.054 0.000 0.981 124 S CB -0.379 62.813 63.200 -0.012 0.000 0.818 124 S HN 0.422 nan 8.310 nan 0.000 0.472 125 H N 0.447 119.623 119.070 0.177 0.000 2.319 125 H HA -0.088 4.468 4.556 0.000 0.000 0.299 125 H C 2.495 177.909 175.328 0.143 0.000 1.092 125 H CA 1.521 57.691 56.048 0.202 0.000 1.302 125 H CB -0.632 29.322 29.762 0.321 0.000 1.373 125 H HN 0.404 nan 8.280 nan 0.000 0.497 126 C N 1.127 120.578 119.300 0.251 0.000 2.401 126 C HA -0.108 4.352 4.460 0.000 0.000 0.276 126 C C 2.703 177.757 174.990 0.106 0.000 1.233 126 C CA 0.752 59.858 59.018 0.147 0.000 1.753 126 C CB -0.439 27.366 27.740 0.109 0.000 2.029 126 C HN 0.575 nan 8.230 nan 0.000 0.478 127 E N 0.597 120.852 120.200 0.092 0.000 2.046 127 E HA -0.094 4.256 4.350 0.000 0.000 0.190 127 E C 2.375 179.011 176.600 0.060 0.000 0.982 127 E CA 0.847 57.283 56.400 0.061 0.000 0.800 127 E CB -0.463 29.262 29.700 0.043 0.000 0.756 127 E HN 0.522 nan 8.360 nan 0.000 0.449 128 R N 0.593 121.133 120.500 0.068 0.000 2.152 128 R HA -0.014 4.326 4.340 0.000 0.000 0.232 128 R C 2.409 178.756 176.300 0.078 0.000 1.117 128 R CA 0.497 56.634 56.100 0.062 0.000 0.981 128 R CB -0.680 29.649 30.300 0.047 0.000 0.870 128 R HN 0.303 nan 8.270 nan 0.000 0.451 129 I N 0.675 121.305 120.570 0.101 0.000 2.233 129 I HA -0.247 3.923 4.170 0.000 0.000 0.243 129 I C 2.056 178.209 176.117 0.061 0.000 1.093 129 I CA 1.318 62.673 61.300 0.090 0.000 1.380 129 I CB -0.179 37.881 38.000 0.100 0.000 1.067 129 I HN 0.100 nan 8.210 nan 0.000 0.413 130 K N 0.895 121.328 120.400 0.056 0.000 2.097 130 K HA -0.080 4.240 4.320 0.000 0.000 0.205 130 K C 2.124 178.745 176.600 0.034 0.000 1.050 130 K CA 1.431 57.742 56.287 0.040 0.000 0.938 130 K CB -0.194 32.328 32.500 0.037 0.000 0.718 130 K HN 0.287 nan 8.250 nan 0.000 0.442 131 A N 1.006 123.847 122.820 0.036 0.000 2.067 131 A HA -0.067 4.253 4.320 0.000 0.000 0.217 131 A C 1.876 179.479 177.584 0.031 0.000 1.156 131 A CA 1.532 53.586 52.037 0.028 0.000 0.683 131 A CB -0.249 18.765 19.000 0.024 0.000 0.808 131 A HN 0.392 nan 8.150 nan 0.000 0.455 132 T N -3.012 111.566 114.554 0.039 0.000 3.200 132 T HA 0.144 4.494 4.350 0.000 0.000 0.284 132 T C -0.061 174.662 174.700 0.039 0.000 1.009 132 T CA 0.105 62.230 62.100 0.041 0.000 0.907 132 T CB -0.653 68.245 68.868 0.049 0.000 1.120 132 T HN 0.458 nan 8.240 nan 0.000 0.534 133 N N 1.830 120.551 118.700 0.036 0.000 2.669 133 N HA -0.208 4.532 4.740 0.000 0.000 0.266 133 N C 1.255 176.786 175.510 0.034 0.000 1.024 133 N CA 1.129 54.198 53.050 0.031 0.000 0.766 133 N CB -2.005 36.497 38.487 0.025 0.000 0.898 133 N HN 1.159 nan 8.380 nan 0.000 0.548 134 G N -0.796 108.030 108.800 0.042 0.000 2.220 134 G HA2 -0.462 3.498 3.960 0.000 0.000 0.269 134 G HA3 -0.462 3.498 3.960 0.000 0.000 0.269 134 G C 0.975 175.904 174.900 0.048 0.000 0.977 134 G CA 1.014 46.140 45.100 0.043 0.000 0.634 134 G HN 0.578 nan 8.290 nan 0.000 0.539 135 K N 0.229 120.658 120.400 0.048 0.000 2.026 135 K HA -0.061 4.259 4.320 0.000 0.000 0.208 135 K C 0.634 177.275 176.600 0.068 0.000 1.048 135 K CA 1.288 57.605 56.287 0.050 0.000 0.929 135 K CB -0.200 32.328 32.500 0.046 0.000 0.713 135 K HN 0.435 nan 8.250 nan 0.000 0.439 136 D N -0.108 120.340 120.400 0.080 0.000 2.414 136 D HA 0.055 4.695 4.640 0.000 0.000 0.242 136 D C 0.665 177.052 176.300 0.145 0.000 1.129 136 D CA 0.553 54.614 54.000 0.101 0.000 0.885 136 D CB 0.853 41.706 40.800 0.087 0.000 1.198 136 D HN 0.051 nan 8.370 nan 0.000 0.437 137 R N 0.260 120.865 120.500 0.176 0.000 2.526 137 R HA 0.202 4.542 4.340 0.000 0.000 0.346 137 R C -0.788 175.731 176.300 0.365 0.000 0.926 137 R CA -0.104 56.142 56.100 0.243 0.000 1.147 137 R CB 1.021 31.418 30.300 0.162 0.000 1.629 137 R HN 0.146 nan 8.270 nan 0.000 0.516 138 V N 2.161 122.232 119.914 0.261 0.000 2.680 138 V HA 0.481 4.601 4.120 0.000 0.000 0.309 138 V C -0.661 175.462 176.094 0.048 0.000 1.052 138 V CA -0.813 61.637 62.300 0.249 0.000 0.908 138 V CB 2.692 34.632 31.823 0.195 0.000 1.001 138 V HN 0.018 nan 8.190 nan 0.000 0.431 139 I N 4.723 125.312 120.570 0.031 0.000 2.447 139 I HA 0.525 4.695 4.170 0.000 0.000 0.287 139 I C -0.462 175.570 176.117 -0.142 0.000 1.023 139 I CA -0.387 60.791 61.300 -0.204 0.000 1.083 139 I CB 1.676 39.419 38.000 -0.429 0.000 1.245 139 I HN 0.649 nan 8.210 nan 0.000 0.434 140 M N 6.422 125.861 119.600 -0.269 0.000 2.259 140 M HA 0.392 4.872 4.480 0.000 0.000 0.304 140 M C -1.738 174.251 176.300 -0.519 0.000 1.019 140 M CA -0.582 54.593 55.300 -0.209 0.000 0.922 140 M CB 2.093 34.678 32.600 -0.025 0.000 1.600 140 M HN 0.647 nan 8.290 nan 0.000 0.433 141 H N 4.704 123.420 119.070 -0.590 0.000 2.547 141 H HA 0.731 5.287 4.556 0.000 0.000 0.342 141 H C -1.535 173.588 175.328 -0.341 0.000 1.048 141 H CA -0.606 54.980 56.048 -0.771 0.000 1.204 141 H CB 1.223 30.367 29.762 -1.029 0.000 1.493 141 H HN 0.903 nan 8.280 nan 0.000 0.511 142 C N 3.010 121.832 119.300 -0.798 0.000 3.288 142 C HA 0.413 4.873 4.460 0.000 0.000 0.318 142 C C -0.577 174.147 174.990 -0.444 0.000 1.356 142 C CA -1.000 57.613 59.018 -0.674 0.000 1.359 142 C CB 0.950 28.545 27.740 -0.241 0.000 1.688 142 C HN 1.039 nan 8.230 nan 0.000 0.467 143 H N 1.349 120.224 119.070 -0.324 0.000 2.745 143 H HA 0.484 5.040 4.556 0.000 0.000 0.235 143 H C 0.885 176.117 175.328 -0.160 0.000 1.815 143 H CA 0.077 56.037 56.048 -0.147 0.000 1.321 143 H CB 0.314 30.059 29.762 -0.027 0.000 1.716 143 H HN 0.932 nan 8.280 nan 0.000 0.546 144 A N 2.286 124.938 122.820 -0.281 0.000 2.505 144 A HA -0.018 4.302 4.320 0.000 0.000 0.271 144 A C 1.594 179.072 177.584 -0.177 0.000 1.112 144 A CA -0.204 51.483 52.037 -0.583 0.000 0.781 144 A CB -0.075 18.449 19.000 -0.794 0.000 1.059 144 A HN 0.693 nan 8.150 nan 0.000 0.508 145 T N 2.678 117.226 114.554 -0.010 0.000 2.592 145 T HA -0.221 4.129 4.350 0.000 0.000 0.267 145 T C 1.799 176.537 174.700 0.063 0.000 1.060 145 T CA 2.189 64.335 62.100 0.077 0.000 1.167 145 T CB -0.317 68.631 68.868 0.133 0.000 0.863 145 T HN 0.786 nan 8.240 nan 0.000 0.431 146 N N 0.749 119.476 118.700 0.045 0.000 2.216 146 N HA 0.004 4.744 4.740 0.000 0.000 0.183 146 N C 1.813 177.377 175.510 0.090 0.000 1.017 146 N CA 0.626 53.714 53.050 0.064 0.000 0.861 146 N CB -0.383 38.134 38.487 0.050 0.000 0.986 146 N HN 0.143 nan 8.380 nan 0.000 0.428 147 L N 1.953 123.194 121.223 0.029 0.000 2.042 147 L HA -0.076 4.264 4.340 0.000 0.000 0.210 147 L C 2.235 179.186 176.870 0.134 0.000 1.076 147 L CA 1.135 56.011 54.840 0.060 0.000 0.749 147 L CB -1.019 40.978 42.059 -0.103 0.000 0.893 147 L HN 0.128 nan 8.230 nan 0.000 0.432 148 I N -1.024 119.614 120.570 0.114 0.000 2.142 148 I HA -0.334 3.836 4.170 0.000 0.000 0.240 148 I C 2.585 178.941 176.117 0.399 0.000 1.078 148 I CA 1.263 62.698 61.300 0.224 0.000 1.343 148 I CB -0.540 37.588 38.000 0.213 0.000 1.046 148 I HN 0.235 nan 8.210 nan 0.000 0.405 149 A N 1.033 124.027 122.820 0.289 0.000 1.892 149 A HA -0.212 4.108 4.320 0.000 0.000 0.218 149 A C 2.307 180.129 177.584 0.396 0.000 1.188 149 A CA 1.590 53.796 52.037 0.281 0.000 0.631 149 A CB -1.063 18.015 19.000 0.132 0.000 0.822 149 A HN 0.414 nan 8.150 nan 0.000 0.447 150 L N 0.175 121.596 121.223 0.331 0.000 2.189 150 L HA -0.183 4.157 4.340 0.000 0.000 0.214 150 L C 2.754 179.864 176.870 0.399 0.000 1.097 150 L CA 1.751 56.785 54.840 0.324 0.000 0.764 150 L CB -0.869 41.367 42.059 0.296 0.000 0.900 150 L HN 0.713 nan 8.230 nan 0.000 0.436 151 T N -4.614 110.215 114.554 0.458 0.000 3.113 151 T HA -0.147 4.203 4.350 0.000 0.000 0.263 151 T C 1.192 176.039 174.700 0.246 0.000 1.143 151 T CA 0.675 62.948 62.100 0.288 0.000 1.090 151 T CB -0.316 68.496 68.868 -0.093 0.000 0.922 151 T HN 0.294 nan 8.240 nan 0.000 0.521 152 Y N -0.284 120.212 120.300 0.327 0.000 2.449 152 Y HA 0.490 5.040 4.550 0.000 0.000 0.254 152 Y C 2.022 178.019 175.900 0.163 0.000 1.140 152 Y CA -0.510 57.785 58.100 0.325 0.000 1.272 152 Y CB 0.663 39.261 38.460 0.231 0.000 1.114 152 Y HN 0.161 nan 8.280 nan 0.000 0.525 153 V N -1.149 118.914 119.914 0.248 0.000 3.473 153 V HA 0.143 4.263 4.120 0.000 0.000 0.253 153 V C 0.438 176.515 176.094 -0.030 0.000 1.340 153 V CA 0.049 62.396 62.300 0.078 0.000 1.103 153 V CB 0.481 32.320 31.823 0.028 0.000 0.881 153 V HN -0.030 nan 8.190 nan 0.000 0.451 154 L N 0.964 122.169 121.223 -0.030 0.000 2.379 154 L HA 0.408 4.748 4.340 0.000 0.000 0.269 154 L C 0.494 177.363 176.870 -0.002 0.000 1.084 154 L CA -0.173 54.584 54.840 -0.138 0.000 0.802 154 L CB 1.102 42.889 42.059 -0.454 0.000 1.175 154 L HN 0.218 nan 8.230 nan 0.000 0.448 155 E N 2.171 122.359 120.200 -0.020 0.000 2.328 155 E HA -0.038 4.312 4.350 0.000 0.000 0.265 155 E C -0.319 176.349 176.600 0.113 0.000 1.057 155 E CA -0.103 56.318 56.400 0.035 0.000 0.916 155 E CB 0.213 29.916 29.700 0.005 0.000 0.993 155 E HN 0.478 nan 8.360 nan 0.000 0.446 156 N N 5.377 124.144 118.700 0.112 0.000 2.543 156 N HA -0.051 4.689 4.740 0.000 0.000 0.289 156 N C -0.907 174.636 175.510 0.054 0.000 1.223 156 N CA 0.252 53.363 53.050 0.101 0.000 1.080 156 N CB 0.214 38.700 38.487 -0.002 0.000 1.450 156 N HN 0.415 nan 8.380 nan 0.000 0.501 157 D N 0.785 121.242 120.400 0.095 0.000 2.970 157 D HA 0.097 4.737 4.640 0.000 0.000 0.230 157 D C 0.724 177.045 176.300 0.035 0.000 1.276 157 D CA -0.423 53.598 54.000 0.036 0.000 0.910 157 D CB 1.682 42.501 40.800 0.031 0.000 1.590 157 D HN 0.063 nan 8.370 nan 0.000 0.551 158 T N 2.146 116.679 114.554 -0.035 0.000 2.624 158 T HA -0.200 4.150 4.350 0.000 0.000 0.268 158 T C 1.807 176.476 174.700 -0.051 0.000 1.041 158 T CA 2.317 64.368 62.100 -0.083 0.000 1.159 158 T CB -0.144 68.665 68.868 -0.100 0.000 0.863 158 T HN 0.606 nan 8.240 nan 0.000 0.434 159 A N 1.460 124.262 122.820 -0.030 0.000 1.851 159 A HA -0.095 4.225 4.320 0.000 0.000 0.216 159 A C 2.707 180.251 177.584 -0.068 0.000 1.195 159 A CA 2.399 54.404 52.037 -0.054 0.000 0.622 159 A CB -1.297 17.693 19.000 -0.017 0.000 0.831 159 A HN 0.512 nan 8.150 nan 0.000 0.444 160 V N -3.387 116.514 119.914 -0.021 0.000 2.233 160 V HA -0.250 3.870 4.120 0.000 0.000 0.247 160 V C 2.269 178.343 176.094 -0.034 0.000 1.050 160 V CA 2.322 64.605 62.300 -0.028 0.000 1.010 160 V CB -1.380 30.432 31.823 -0.019 0.000 0.637 160 V HN 0.348 nan 8.190 nan 0.000 0.444 161 F N 1.992 121.881 119.950 -0.101 0.000 2.091 161 F HA -0.156 4.371 4.527 0.000 0.000 0.299 161 F C 2.677 178.384 175.800 -0.155 0.000 1.103 161 F CA 2.528 60.469 58.000 -0.098 0.000 1.228 161 F CB -0.918 38.017 39.000 -0.109 0.000 0.984 161 F HN 0.171 nan 8.300 nan 0.000 0.477 162 T N 0.168 114.720 114.554 -0.003 0.000 2.684 162 T HA -0.224 4.126 4.350 0.000 0.000 0.267 162 T C 2.247 176.599 174.700 -0.580 0.000 1.036 162 T CA 1.267 63.170 62.100 -0.327 0.000 1.148 162 T CB -0.212 68.347 68.868 -0.515 0.000 0.863 162 T HN 0.059 nan 8.240 nan 0.000 0.436 163 R N 0.802 121.067 120.500 -0.392 0.000 2.080 163 R HA -0.051 4.289 4.340 0.000 0.000 0.236 163 R C 2.602 178.883 176.300 -0.032 0.000 1.137 163 R CA 1.368 57.348 56.100 -0.201 0.000 0.943 163 R CB -0.675 29.582 30.300 -0.071 0.000 0.846 163 R HN 0.389 nan 8.270 nan 0.000 0.431 164 Q N 0.641 120.415 119.800 -0.043 0.000 2.077 164 Q HA -0.141 4.199 4.340 0.000 0.000 0.206 164 Q C 2.333 178.363 176.000 0.049 0.000 0.989 164 Q CA 1.373 57.177 55.803 0.001 0.000 0.853 164 Q CB -0.526 28.172 28.738 -0.066 0.000 0.907 164 Q HN 0.380 nan 8.270 nan 0.000 0.418 165 L N -1.233 120.033 121.223 0.070 0.000 2.127 165 L HA -0.204 4.136 4.340 0.000 0.000 0.211 165 L C 2.261 179.297 176.870 0.277 0.000 1.089 165 L CA 0.884 55.843 54.840 0.199 0.000 0.757 165 L CB -0.488 41.771 42.059 0.332 0.000 0.899 165 L HN 0.311 nan 8.230 nan 0.000 0.434 166 W N 0.714 122.052 121.300 0.063 0.000 2.409 166 W HA -0.104 4.556 4.660 0.000 0.000 0.299 166 W C 2.514 179.007 176.519 -0.044 0.000 1.203 166 W CA 0.597 57.907 57.345 -0.058 0.000 1.298 166 W CB -0.714 28.707 29.460 -0.064 0.000 1.127 166 W HN 0.231 nan 8.180 nan 0.000 0.528 167 E N -0.817 119.520 120.200 0.228 0.000 2.153 167 E HA -0.106 4.244 4.350 0.000 0.000 0.194 167 E C 2.341 178.982 176.600 0.069 0.000 0.988 167 E CA 1.142 57.614 56.400 0.120 0.000 0.811 167 E CB -0.638 29.121 29.700 0.098 0.000 0.746 167 E HN 0.201 nan 8.360 nan 0.000 0.466 168 G N -0.062 108.780 108.800 0.070 0.000 2.625 168 G HA2 -0.097 3.863 3.960 0.000 0.000 0.214 168 G HA3 -0.097 3.863 3.960 0.000 0.000 0.214 168 G C 0.222 175.143 174.900 0.034 0.000 1.132 168 G CA 0.265 45.382 45.100 0.029 0.000 0.782 168 G HN 0.052 nan 8.290 nan 0.000 0.538 169 S N -1.984 113.741 115.700 0.043 0.000 2.546 169 S HA 0.202 4.672 4.470 0.000 0.000 0.303 169 S C 0.790 175.376 174.600 -0.024 0.000 1.067 169 S CA -0.427 57.783 58.200 0.017 0.000 0.944 169 S CB 0.817 64.040 63.200 0.039 0.000 1.155 169 S HN 0.095 nan 8.310 nan 0.000 0.449 170 T N 2.523 117.051 114.554 -0.043 0.000 2.653 170 T HA -0.223 4.127 4.350 0.000 0.000 0.267 170 T C 1.468 176.058 174.700 -0.184 0.000 1.037 170 T CA 2.052 64.097 62.100 -0.093 0.000 1.159 170 T CB -0.237 68.590 68.868 -0.069 0.000 0.859 170 T HN 0.708 nan 8.240 nan 0.000 0.449 171 E N -0.056 120.040 120.200 -0.175 0.000 2.418 171 E HA -0.030 4.320 4.350 0.000 0.000 0.197 171 E C 2.360 178.765 176.600 -0.325 0.000 1.026 171 E CA 0.358 56.599 56.400 -0.264 0.000 0.862 171 E CB -0.376 29.218 29.700 -0.177 0.000 0.799 171 E HN 0.510 nan 8.360 nan 0.000 0.518 172 C N 1.373 120.495 119.300 -0.296 0.000 2.401 172 C HA -0.171 4.289 4.460 0.000 0.000 0.276 172 C C 2.477 176.914 174.990 -0.923 0.000 1.233 172 C CA 0.471 59.144 59.018 -0.575 0.000 1.753 172 C CB -0.921 26.653 27.740 -0.276 0.000 2.029 172 C HN 0.515 nan 8.230 nan 0.000 0.478 173 L N 0.984 121.704 121.223 -0.838 0.000 2.079 173 L HA -0.106 4.234 4.340 0.000 0.000 0.210 173 L C 2.335 178.769 176.870 -0.727 0.000 1.081 173 L CA 2.148 56.245 54.840 -1.237 0.000 0.752 173 L CB -0.971 40.384 42.059 -1.173 0.000 0.896 173 L HN 0.265 nan 8.230 nan 0.000 0.433 174 V N -0.930 118.641 119.914 -0.572 0.000 2.591 174 V HA -0.146 3.974 4.120 0.000 0.000 0.249 174 V C 2.656 178.602 176.094 -0.246 0.000 1.053 174 V CA 1.055 63.100 62.300 -0.425 0.000 1.068 174 V CB -0.056 31.375 31.823 -0.653 0.000 0.689 174 V HN 0.251 nan 8.190 nan 0.000 0.462 175 V N 0.128 119.900 119.914 -0.236 0.000 2.453 175 V HA -0.058 4.062 4.120 0.000 0.000 0.247 175 V C 1.072 177.277 176.094 0.186 0.000 1.048 175 V CA 1.567 63.867 62.300 -0.001 0.000 1.049 175 V CB -0.514 31.379 31.823 0.116 0.000 0.672 175 V HN 0.730 nan 8.190 nan 0.000 0.457 176 F N -1.206 118.795 119.950 0.086 0.000 2.646 176 F HA 0.534 5.061 4.527 0.000 0.000 0.336 176 F C -1.869 174.115 175.800 0.306 0.000 1.437 176 F CA -2.650 55.454 58.000 0.172 0.000 1.142 176 F CB -0.023 39.085 39.000 0.181 0.000 1.530 176 F HN -0.072 nan 8.300 nan 0.000 0.591 177 P HA -0.163 nan 4.420 nan 0.000 0.218 177 P C 0.522 178.087 177.300 0.441 0.000 1.149 177 P CA 1.305 64.525 63.100 0.200 0.000 0.817 177 P CB 0.390 32.096 31.700 0.009 0.000 0.785 178 D N -0.027 120.576 120.400 0.337 0.000 2.392 178 D HA 0.089 4.729 4.640 0.000 0.000 0.228 178 D C 1.462 178.006 176.300 0.407 0.000 1.003 178 D CA 1.184 55.345 54.000 0.270 0.000 0.917 178 D CB -0.592 40.295 40.800 0.144 0.000 0.890 178 D HN 0.215 nan 8.370 nan 0.000 0.532 179 G N -0.009 109.123 108.800 0.555 0.000 2.804 179 G HA2 -0.224 3.736 3.960 0.000 0.000 0.230 179 G HA3 -0.224 3.736 3.960 0.000 0.000 0.230 179 G C -0.336 174.752 174.900 0.312 0.000 1.386 179 G CA -0.182 45.153 45.100 0.391 0.000 0.875 179 G HN 0.596 nan 8.290 nan 0.000 0.557 180 V N 0.400 120.308 119.914 -0.009 0.000 2.540 180 V HA 0.877 4.997 4.120 0.000 0.000 0.302 180 V C 0.809 176.553 176.094 -0.584 0.000 1.035 180 V CA 0.685 62.826 62.300 -0.264 0.000 0.873 180 V CB 1.468 33.109 31.823 -0.304 0.000 0.992 180 V HN 2.283 nan 8.190 nan 0.000 0.428 181 G N 6.229 114.526 108.800 -0.837 0.000 2.444 181 G HA2 0.599 4.559 3.960 0.000 0.000 0.268 181 G HA3 0.599 4.559 3.960 0.000 0.000 0.268 181 G C -0.727 173.921 174.900 -0.421 0.000 1.203 181 G CA -0.568 44.069 45.100 -0.771 0.000 0.835 181 G HN 0.701 nan 8.290 nan 0.000 0.543 182 I N 1.668 122.047 120.570 -0.319 0.000 2.466 182 I HA 0.370 4.540 4.170 0.000 0.000 0.289 182 I C -0.014 175.995 176.117 -0.179 0.000 1.026 182 I CA -0.644 60.494 61.300 -0.270 0.000 1.078 182 I CB 1.334 39.169 38.000 -0.275 0.000 1.249 182 I HN 0.249 nan 8.210 nan 0.000 0.429 183 L N 6.835 127.967 121.223 -0.152 0.000 2.358 183 L HA 0.578 4.918 4.340 0.000 0.000 0.268 183 L C -2.042 174.732 176.870 -0.161 0.000 1.032 183 L CA -1.678 53.071 54.840 -0.152 0.000 0.805 183 L CB 1.671 43.614 42.059 -0.192 0.000 1.253 183 L HN 0.353 nan 8.230 nan 0.000 0.452 184 P HA -0.040 nan 4.420 nan 0.000 0.276 184 P C -0.960 176.294 177.300 -0.078 0.000 1.252 184 P CA -0.593 62.468 63.100 -0.066 0.000 0.802 184 P CB 0.587 32.273 31.700 -0.024 0.000 1.035 185 W N 2.908 124.133 121.300 -0.126 0.000 2.231 185 W HA 0.181 4.841 4.660 0.000 0.000 0.341 185 W C -0.530 175.911 176.519 -0.130 0.000 1.298 185 W CA 0.711 57.998 57.345 -0.097 0.000 1.266 185 W CB 0.142 29.670 29.460 0.113 0.000 1.172 185 W HN 0.209 nan 8.180 nan 0.000 0.568 186 M N 5.792 124.640 119.600 -1.254 0.000 2.371 186 M HA 0.136 4.616 4.480 0.000 0.000 0.287 186 M C -0.864 174.424 176.300 -1.686 0.000 1.149 186 M CA -1.121 53.491 55.300 -1.147 0.000 0.929 186 M CB 1.856 33.993 32.600 -0.771 0.000 1.683 186 M HN -0.011 nan 8.290 nan 0.000 0.470 187 V N 5.070 124.338 119.914 -1.076 0.000 2.539 187 V HA 0.055 4.175 4.120 0.000 0.000 0.300 187 V C -1.773 174.008 176.094 -0.521 0.000 1.019 187 V CA -0.309 61.636 62.300 -0.592 0.000 1.160 187 V CB -0.415 31.330 31.823 -0.130 0.000 0.901 187 V HN 0.597 nan 8.190 nan 0.000 0.481 188 P HA 0.338 nan 4.420 nan 0.000 0.278 188 P C 0.686 177.930 177.300 -0.093 0.000 1.258 188 P CA 0.515 63.456 63.100 -0.265 0.000 0.811 188 P CB 1.365 33.076 31.700 0.018 0.000 1.063 189 G N -0.344 108.433 108.800 -0.038 0.000 2.162 189 G HA2 -0.213 3.747 3.960 0.000 0.000 0.260 189 G HA3 -0.213 3.747 3.960 0.000 0.000 0.260 189 G C 0.388 175.274 174.900 -0.023 0.000 0.976 189 G CA 0.711 45.827 45.100 0.027 0.000 0.655 189 G HN 0.946 nan 8.290 nan 0.000 0.533 190 T N -3.315 111.185 114.554 -0.089 0.000 2.880 190 T HA 0.633 4.983 4.350 0.000 0.000 0.279 190 T C 0.787 175.434 174.700 -0.087 0.000 0.990 190 T CA 0.531 62.579 62.100 -0.087 0.000 0.938 190 T CB 1.547 70.343 68.868 -0.121 0.000 1.206 190 T HN -0.107 nan 8.240 nan 0.000 0.573 191 D N -0.252 120.104 120.400 -0.073 0.000 2.240 191 D HA 0.257 4.897 4.640 0.000 0.000 0.206 191 D C 2.318 178.559 176.300 -0.098 0.000 0.963 191 D CA 0.933 54.897 54.000 -0.060 0.000 0.863 191 D CB -0.315 40.465 40.800 -0.033 0.000 0.973 191 D HN 0.662 nan 8.370 nan 0.000 0.501 192 A N 0.780 123.527 122.820 -0.121 0.000 1.903 192 A HA -0.219 4.101 4.320 0.000 0.000 0.219 192 A C 2.143 179.594 177.584 -0.221 0.000 1.191 192 A CA 1.153 53.100 52.037 -0.151 0.000 0.638 192 A CB -0.787 18.119 19.000 -0.157 0.000 0.823 192 A HN 0.352 nan 8.150 nan 0.000 0.451 193 I N -1.067 119.317 120.570 -0.311 0.000 2.876 193 I HA -0.017 4.153 4.170 0.000 0.000 0.264 193 I C 2.209 178.135 176.117 -0.319 0.000 1.204 193 I CA 0.904 61.919 61.300 -0.476 0.000 1.485 193 I CB -0.215 37.298 38.000 -0.811 0.000 1.103 193 I HN 0.345 nan 8.210 nan 0.000 0.446 194 G N -0.086 108.600 108.800 -0.190 0.000 2.404 194 G HA2 -0.253 3.707 3.960 0.000 0.000 0.215 194 G HA3 -0.253 3.707 3.960 0.000 0.000 0.215 194 G C 1.453 176.299 174.900 -0.091 0.000 1.174 194 G CA 0.440 45.479 45.100 -0.101 0.000 0.780 194 G HN 0.347 nan 8.290 nan 0.000 0.537 195 Q N 0.231 119.979 119.800 -0.086 0.000 2.020 195 Q HA 0.041 4.381 4.340 0.000 0.000 0.202 195 Q C 2.990 178.942 176.000 -0.080 0.000 0.982 195 Q CA 1.737 57.502 55.803 -0.064 0.000 0.838 195 Q CB -0.349 28.354 28.738 -0.057 0.000 0.899 195 Q HN 0.440 nan 8.270 nan 0.000 0.423 196 A N 0.030 122.779 122.820 -0.119 0.000 1.883 196 A HA -0.248 4.072 4.320 0.000 0.000 0.217 196 A C 2.271 179.792 177.584 -0.106 0.000 1.186 196 A CA 2.135 54.098 52.037 -0.123 0.000 0.624 196 A CB -1.198 17.692 19.000 -0.184 0.000 0.822 196 A HN 0.408 nan 8.150 nan 0.000 0.444 197 T N 0.365 114.843 114.554 -0.128 0.000 2.684 197 T HA -0.082 4.268 4.350 0.000 0.000 0.267 197 T C 2.217 176.853 174.700 -0.106 0.000 1.036 197 T CA 1.858 63.883 62.100 -0.124 0.000 1.148 197 T CB -0.557 68.162 68.868 -0.248 0.000 0.863 197 T HN 0.639 nan 8.240 nan 0.000 0.436 198 A N 1.190 123.959 122.820 -0.085 0.000 1.908 198 A HA -0.172 4.148 4.320 0.000 0.000 0.218 198 A C 2.330 179.905 177.584 -0.015 0.000 1.181 198 A CA 1.458 53.474 52.037 -0.035 0.000 0.627 198 A CB -0.666 18.329 19.000 -0.008 0.000 0.818 198 A HN 0.454 nan 8.150 nan 0.000 0.445 199 Q N -0.819 118.969 119.800 -0.021 0.000 2.096 199 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 199 Q C 1.877 177.886 176.000 0.015 0.000 0.982 199 Q CA 1.571 57.370 55.803 -0.006 0.000 0.850 199 Q CB -0.138 28.589 28.738 -0.017 0.000 0.901 199 Q HN 0.652 nan 8.270 nan 0.000 0.422 200 E N -0.114 120.097 120.200 0.017 0.000 2.152 200 E HA -0.097 4.253 4.350 0.000 0.000 0.192 200 E C 1.884 178.554 176.600 0.117 0.000 0.983 200 E CA 0.533 56.984 56.400 0.085 0.000 0.818 200 E CB -0.078 29.636 29.700 0.025 0.000 0.758 200 E HN 0.346 nan 8.360 nan 0.000 0.467 201 M N 0.706 120.330 119.600 0.041 0.000 2.358 201 M HA -0.140 4.340 4.480 0.000 0.000 0.264 201 M C 1.906 178.224 176.300 0.030 0.000 1.064 201 M CA 1.226 56.547 55.300 0.035 0.000 1.093 201 M CB -0.689 31.915 32.600 0.006 0.000 1.401 201 M HN 0.128 nan 8.290 nan 0.000 0.440 202 Q N 0.042 119.854 119.800 0.020 0.000 2.119 202 Q HA -0.157 4.183 4.340 0.000 0.000 0.201 202 Q C 1.755 177.729 176.000 -0.043 0.000 0.972 202 Q CA 1.333 57.135 55.803 -0.001 0.000 0.847 202 Q CB 0.056 28.794 28.738 -0.001 0.000 0.903 202 Q HN 0.546 nan 8.270 nan 0.000 0.433 203 K N -1.046 119.299 120.400 -0.091 0.000 2.308 203 K HA 0.104 4.424 4.320 0.000 0.000 0.197 203 K C -0.107 176.161 176.600 -0.553 0.000 1.049 203 K CA 0.422 56.509 56.287 -0.333 0.000 0.991 203 K CB 0.514 32.733 32.500 -0.469 0.000 0.836 203 K HN 0.204 nan 8.250 nan 0.000 0.500 204 H N -1.376 117.701 119.070 0.011 0.000 2.928 204 H HA 0.166 4.722 4.556 0.000 0.000 0.371 204 H C 0.132 175.459 175.328 -0.001 0.000 1.186 204 H CA -0.797 55.259 56.048 0.014 0.000 1.134 204 H CB 1.861 31.615 29.762 -0.013 0.000 1.824 204 H HN -0.074 nan 8.280 nan 0.000 0.554 205 S N 0.652 116.431 115.700 0.132 0.000 2.540 205 S HA 0.236 4.706 4.470 0.000 0.000 0.218 205 S C -0.072 174.523 174.600 -0.008 0.000 0.977 205 S CA -0.106 58.127 58.200 0.056 0.000 0.918 205 S CB 0.223 63.462 63.200 0.066 0.000 0.806 205 S HN 0.236 nan 8.310 nan 0.000 0.496 206 L N 1.880 123.086 121.223 -0.028 0.000 2.438 206 L HA 0.682 5.022 4.340 0.000 0.000 0.270 206 L C -1.308 175.449 176.870 -0.187 0.000 0.972 206 L CA -0.700 54.042 54.840 -0.164 0.000 0.831 206 L CB 2.059 43.926 42.059 -0.319 0.000 1.273 206 L HN 0.086 nan 8.230 nan 0.000 0.405 207 V N 5.442 125.235 119.914 -0.203 0.000 2.709 207 V HA 0.547 4.667 4.120 0.000 0.000 0.308 207 V C -0.354 175.569 176.094 -0.285 0.000 1.062 207 V CA -0.678 61.484 62.300 -0.231 0.000 0.901 207 V CB 2.182 33.906 31.823 -0.166 0.000 1.003 207 V HN 0.539 nan 8.190 nan 0.000 0.425 208 L N 3.133 124.177 121.223 -0.298 0.000 2.325 208 L HA 0.547 4.887 4.340 0.000 0.000 0.278 208 L C -1.255 175.577 176.870 -0.064 0.000 1.023 208 L CA -0.396 54.267 54.840 -0.296 0.000 0.811 208 L CB 1.961 43.723 42.059 -0.495 0.000 1.249 208 L HN 0.583 nan 8.230 nan 0.000 0.431 209 W N 3.325 124.457 121.300 -0.280 0.000 2.322 209 W HA 0.390 5.050 4.660 0.000 0.000 0.321 209 W C -2.202 174.157 176.519 -0.267 0.000 0.991 209 W CA -3.205 53.965 57.345 -0.292 0.000 1.448 209 W CB 0.293 29.556 29.460 -0.329 0.000 1.239 209 W HN 0.151 nan 8.180 nan 0.000 0.399 210 P HA -0.154 nan 4.420 nan 0.000 0.263 210 P C -0.005 176.975 177.300 -0.535 0.000 1.162 210 P CA 0.968 63.634 63.100 -0.723 0.000 0.758 210 P CB 0.020 31.072 31.700 -1.079 0.000 0.773 211 F N -1.384 118.564 119.950 -0.003 0.000 3.084 211 F HA -0.309 4.218 4.527 0.000 0.000 0.286 211 F C 1.068 177.037 175.800 0.282 0.000 0.855 211 F CA 1.039 59.073 58.000 0.056 0.000 1.091 211 F CB -2.289 36.690 39.000 -0.035 0.000 1.177 211 F HN 0.625 nan 8.300 nan 0.000 0.542 212 H N -1.697 117.499 119.070 0.210 0.000 2.460 212 H HA 0.569 5.125 4.556 0.000 0.000 0.140 212 H C 1.245 176.612 175.328 0.064 0.000 1.101 212 H CA 0.329 56.472 56.048 0.159 0.000 1.101 212 H CB 1.172 31.116 29.762 0.303 0.000 0.893 212 H HN 0.210 nan 8.280 nan 0.000 0.286 213 G N 0.789 109.785 108.800 0.327 0.000 2.450 213 G HA2 0.371 4.331 3.960 0.000 0.000 0.273 213 G HA3 0.371 4.331 3.960 0.000 0.000 0.273 213 G C -1.950 172.913 174.900 -0.062 0.000 1.221 213 G CA 0.119 45.318 45.100 0.165 0.000 0.900 213 G HN 0.388 nan 8.290 nan 0.000 0.483 214 V N -0.698 119.124 119.914 -0.153 0.000 3.074 214 V HA 0.912 5.032 4.120 0.000 0.000 0.314 214 V C -1.713 174.222 176.094 -0.265 0.000 1.117 214 V CA -1.016 61.118 62.300 -0.276 0.000 1.014 214 V CB 2.021 33.643 31.823 -0.334 0.000 1.057 214 V HN 0.726 nan 8.190 nan 0.000 0.438 215 F N 2.245 121.892 119.950 -0.504 0.000 2.547 215 F HA 0.857 5.384 4.527 0.000 0.000 0.316 215 F C 0.436 176.031 175.800 -0.343 0.000 1.121 215 F CA -0.025 57.690 58.000 -0.475 0.000 0.911 215 F CB 2.315 40.936 39.000 -0.633 0.000 1.179 215 F HN 0.694 nan 8.300 nan 0.000 0.443 216 G N 1.433 110.094 108.800 -0.233 0.000 2.571 216 G HA2 0.539 4.499 3.960 0.000 0.000 0.304 216 G HA3 0.539 4.499 3.960 0.000 0.000 0.304 216 G C -1.762 173.072 174.900 -0.111 0.000 1.314 216 G CA -0.737 44.270 45.100 -0.156 0.000 0.975 216 G HN 0.614 nan 8.290 nan 0.000 0.485 217 S N -0.629 115.037 115.700 -0.057 0.000 2.542 217 S HA 0.933 5.403 4.470 0.000 0.000 0.293 217 S C 0.041 174.650 174.600 0.015 0.000 1.089 217 S CA 0.126 58.306 58.200 -0.034 0.000 0.961 217 S CB 1.708 64.890 63.200 -0.030 0.000 1.062 217 S HN 1.723 nan 8.310 nan 0.000 0.483 218 G N 2.323 111.151 108.800 0.046 0.000 2.576 218 G HA2 0.510 4.470 3.960 0.000 0.000 0.290 218 G HA3 0.510 4.470 3.960 0.000 0.000 0.290 218 G C -2.833 172.124 174.900 0.096 0.000 1.442 218 G CA -0.886 44.259 45.100 0.075 0.000 0.792 218 G HN 0.411 nan 8.290 nan 0.000 0.491 219 P HA 0.052 nan 4.420 nan 0.000 0.218 219 P C 0.941 178.310 177.300 0.114 0.000 1.152 219 P CA 1.473 64.630 63.100 0.095 0.000 0.826 219 P CB 0.230 31.974 31.700 0.073 0.000 0.790 220 T N -4.411 110.215 114.554 0.120 0.000 2.907 220 T HA 0.380 4.730 4.350 0.000 0.000 0.290 220 T C 0.921 175.723 174.700 0.170 0.000 1.066 220 T CA -0.851 61.335 62.100 0.144 0.000 1.012 220 T CB 0.866 69.799 68.868 0.108 0.000 1.184 220 T HN -0.301 nan 8.240 nan 0.000 0.522 221 L N 0.954 122.296 121.223 0.199 0.000 1.970 221 L HA -0.013 4.327 4.340 0.000 0.000 0.212 221 L C 2.265 179.260 176.870 0.209 0.000 1.071 221 L CA 1.953 56.916 54.840 0.205 0.000 0.751 221 L CB -1.368 40.810 42.059 0.199 0.000 0.889 221 L HN 0.768 nan 8.230 nan 0.000 0.432 222 D N -0.768 119.731 120.400 0.165 0.000 2.123 222 D HA -0.167 4.473 4.640 0.000 0.000 0.196 222 D C 2.173 178.602 176.300 0.214 0.000 0.992 222 D CA 0.936 55.038 54.000 0.170 0.000 0.833 222 D CB 0.053 40.917 40.800 0.106 0.000 0.954 222 D HN 0.388 nan 8.370 nan 0.000 0.455 223 E N 0.047 120.347 120.200 0.166 0.000 2.051 223 E HA -0.108 4.242 4.350 0.000 0.000 0.192 223 E C 2.137 178.833 176.600 0.159 0.000 0.991 223 E CA 1.162 57.651 56.400 0.148 0.000 0.799 223 E CB -0.382 29.387 29.700 0.115 0.000 0.748 223 E HN 0.309 nan 8.360 nan 0.000 0.449 224 T N 1.224 115.876 114.554 0.164 0.000 2.788 224 T HA -0.145 4.205 4.350 0.000 0.000 0.268 224 T C 1.642 176.436 174.700 0.155 0.000 1.044 224 T CA 1.035 63.215 62.100 0.133 0.000 1.139 224 T CB -0.416 68.531 68.868 0.131 0.000 0.867 224 T HN 0.120 nan 8.240 nan 0.000 0.454 225 F N 2.018 122.032 119.950 0.107 0.000 2.113 225 F HA 0.107 4.634 4.527 0.000 0.000 0.297 225 F C 2.475 178.372 175.800 0.162 0.000 1.103 225 F CA 1.261 59.355 58.000 0.156 0.000 1.248 225 F CB -0.707 38.392 39.000 0.166 0.000 0.999 225 F HN 0.183 nan 8.300 nan 0.000 0.475 226 G N 0.414 109.412 108.800 0.329 0.000 2.432 226 G HA2 -0.265 3.695 3.960 0.000 0.000 0.219 226 G HA3 -0.265 3.695 3.960 0.000 0.000 0.219 226 G C 1.556 176.524 174.900 0.113 0.000 1.135 226 G CA 0.944 46.180 45.100 0.227 0.000 0.767 226 G HN 0.416 nan 8.290 nan 0.000 0.550 227 L N 0.907 122.177 121.223 0.079 0.000 1.970 227 L HA 0.006 4.346 4.340 0.000 0.000 0.212 227 L C 2.700 179.518 176.870 -0.088 0.000 1.071 227 L CA 1.583 56.444 54.840 0.035 0.000 0.751 227 L CB -0.650 41.413 42.059 0.008 0.000 0.889 227 L HN 0.260 nan 8.230 nan 0.000 0.432 228 I N -0.230 120.226 120.570 -0.192 0.000 2.163 228 I HA -0.297 3.873 4.170 0.000 0.000 0.243 228 I C 2.258 178.163 176.117 -0.353 0.000 1.085 228 I CA 1.721 62.805 61.300 -0.361 0.000 1.347 228 I CB -0.598 37.112 38.000 -0.484 0.000 1.044 228 I HN 0.382 nan 8.210 nan 0.000 0.408 229 D N 0.501 120.768 120.400 -0.222 0.000 2.182 229 D HA -0.163 4.477 4.640 0.000 0.000 0.201 229 D C 2.086 178.422 176.300 0.060 0.000 0.986 229 D CA 1.524 55.539 54.000 0.025 0.000 0.847 229 D CB 0.052 40.959 40.800 0.178 0.000 0.942 229 D HN 0.212 nan 8.370 nan 0.000 0.467 230 T N -0.536 114.061 114.554 0.072 0.000 2.770 230 T HA -0.025 4.325 4.350 0.000 0.000 0.263 230 T C 1.938 176.741 174.700 0.171 0.000 1.039 230 T CA 1.443 63.637 62.100 0.157 0.000 1.142 230 T CB -0.464 68.554 68.868 0.250 0.000 0.868 230 T HN 0.229 nan 8.240 nan 0.000 0.435 231 A N 1.622 124.478 122.820 0.060 0.000 1.877 231 A HA -0.140 4.180 4.320 0.000 0.000 0.216 231 A C 2.193 179.761 177.584 -0.027 0.000 1.186 231 A CA 2.051 54.075 52.037 -0.021 0.000 0.620 231 A CB -0.644 18.129 19.000 -0.379 0.000 0.822 231 A HN 0.473 nan 8.150 nan 0.000 0.443 232 E N 0.079 120.199 120.200 -0.134 0.000 2.204 232 E HA -0.194 4.156 4.350 0.000 0.000 0.195 232 E C 1.872 178.481 176.600 0.016 0.000 0.990 232 E CA 1.698 58.019 56.400 -0.132 0.000 0.821 232 E CB -0.132 29.358 29.700 -0.350 0.000 0.750 232 E HN 0.449 nan 8.360 nan 0.000 0.477 233 K N -0.067 120.372 120.400 0.066 0.000 2.062 233 K HA 0.025 4.345 4.320 0.000 0.000 0.205 233 K C 2.189 178.829 176.600 0.067 0.000 1.051 233 K CA 1.557 57.897 56.287 0.089 0.000 0.941 233 K CB -0.916 31.647 32.500 0.104 0.000 0.719 233 K HN 0.088 nan 8.250 nan 0.000 0.440 234 S N -0.323 115.429 115.700 0.087 0.000 2.368 234 S HA -0.093 4.377 4.470 0.000 0.000 0.225 234 S C 1.966 176.587 174.600 0.036 0.000 1.030 234 S CA 1.390 59.639 58.200 0.081 0.000 0.999 234 S CB -0.575 62.723 63.200 0.164 0.000 0.844 234 S HN 0.445 nan 8.310 nan 0.000 0.459 235 A N 0.945 123.793 122.820 0.047 0.000 1.902 235 A HA -0.179 4.141 4.320 0.000 0.000 0.217 235 A C 2.169 179.750 177.584 -0.004 0.000 1.181 235 A CA 1.893 53.948 52.037 0.030 0.000 0.623 235 A CB -0.966 18.067 19.000 0.054 0.000 0.818 235 A HN 0.762 nan 8.150 nan 0.000 0.443 236 Q N -0.246 119.563 119.800 0.015 0.000 2.124 236 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 236 Q C 1.880 177.866 176.000 -0.023 0.000 0.977 236 Q CA 1.880 57.692 55.803 0.014 0.000 0.850 236 Q CB -0.200 28.567 28.738 0.047 0.000 0.901 236 Q HN 0.406 nan 8.270 nan 0.000 0.429 237 V N 1.101 120.994 119.914 -0.034 0.000 2.270 237 V HA -0.277 3.843 4.120 0.000 0.000 0.245 237 V C 2.411 178.412 176.094 -0.155 0.000 1.043 237 V CA 1.559 63.821 62.300 -0.064 0.000 1.014 237 V CB -0.585 31.212 31.823 -0.043 0.000 0.645 237 V HN 0.409 nan 8.190 nan 0.000 0.447 238 L N -0.281 120.804 121.223 -0.229 0.000 2.013 238 L HA -0.213 4.127 4.340 0.000 0.000 0.212 238 L C 2.522 179.017 176.870 -0.625 0.000 1.073 238 L CA 1.415 55.930 54.840 -0.542 0.000 0.753 238 L CB -0.752 40.993 42.059 -0.524 0.000 0.890 238 L HN 0.214 nan 8.230 nan 0.000 0.432 239 V N -0.104 119.652 119.914 -0.263 0.000 2.332 239 V HA -0.326 3.794 4.120 0.000 0.000 0.248 239 V C 2.508 178.565 176.094 -0.062 0.000 1.055 239 V CA 1.875 64.123 62.300 -0.087 0.000 1.038 239 V CB -0.531 31.294 31.823 0.002 0.000 0.651 239 V HN 0.441 nan 8.190 nan 0.000 0.450 240 K N -0.388 119.964 120.400 -0.079 0.000 2.002 240 K HA -0.141 4.179 4.320 0.000 0.000 0.209 240 K C 2.078 178.651 176.600 -0.046 0.000 1.048 240 K CA 1.575 57.837 56.287 -0.042 0.000 0.930 240 K CB -0.524 31.954 32.500 -0.037 0.000 0.714 240 K HN 0.323 nan 8.250 nan 0.000 0.438 241 V N 0.954 120.799 119.914 -0.114 0.000 2.282 241 V HA -0.295 3.825 4.120 0.000 0.000 0.249 241 V C 2.057 178.167 176.094 0.026 0.000 1.057 241 V CA 1.806 64.054 62.300 -0.086 0.000 1.032 241 V CB -0.717 31.002 31.823 -0.173 0.000 0.645 241 V HN 0.333 nan 8.190 nan 0.000 0.447 242 Y N 0.097 120.396 120.300 -0.002 0.000 2.274 242 Y HA -0.194 4.356 4.550 0.000 0.000 0.290 242 Y C 2.779 178.678 175.900 -0.002 0.000 1.145 242 Y CA 0.841 58.938 58.100 -0.006 0.000 1.203 242 Y CB -0.208 38.246 38.460 -0.010 0.000 0.984 242 Y HN 0.224 nan 8.280 nan 0.000 0.533 243 S N -0.036 115.749 115.700 0.142 0.000 2.481 243 S HA -0.097 4.373 4.470 0.000 0.000 0.231 243 S C 1.465 176.099 174.600 0.057 0.000 0.996 243 S CA 0.927 59.175 58.200 0.081 0.000 0.942 243 S CB -0.184 63.047 63.200 0.050 0.000 0.768 243 S HN 0.430 nan 8.310 nan 0.000 0.520 244 M N 0.340 119.974 119.600 0.056 0.000 2.453 244 M HA 0.244 4.724 4.480 0.000 0.000 0.239 244 M C 1.290 177.618 176.300 0.047 0.000 1.151 244 M CA 0.223 55.547 55.300 0.039 0.000 0.989 244 M CB 0.493 33.108 32.600 0.026 0.000 1.548 244 M HN 0.414 nan 8.290 nan 0.000 0.479 245 G N 0.451 109.291 108.800 0.066 0.000 2.163 245 G HA2 -0.021 3.939 3.960 0.000 0.000 0.213 245 G HA3 -0.021 3.939 3.960 0.000 0.000 0.213 245 G C 0.362 175.308 174.900 0.077 0.000 0.991 245 G CA -0.214 44.921 45.100 0.058 0.000 0.653 245 G HN 0.921 nan 8.290 nan 0.000 0.518 246 G N -1.005 107.876 108.800 0.135 0.000 2.663 246 G HA2 0.210 4.170 3.960 0.000 0.000 0.686 246 G HA3 0.210 4.170 3.960 0.000 0.000 0.686 246 G C -0.011 174.958 174.900 0.116 0.000 1.288 246 G CA -0.123 45.082 45.100 0.174 0.000 0.836 246 G HN 1.067 nan 8.290 nan 0.000 0.584 247 M N 0.839 120.512 119.600 0.123 0.000 2.238 247 M HA 0.219 4.699 4.480 0.000 0.000 0.350 247 M C 1.626 177.955 176.300 0.049 0.000 1.321 247 M CA 0.277 55.621 55.300 0.073 0.000 1.097 247 M CB 1.204 33.850 32.600 0.078 0.000 1.713 247 M HN 0.722 nan 8.290 nan 0.000 0.455 248 K N 2.254 122.675 120.400 0.035 0.000 2.242 248 K HA 0.022 4.342 4.320 0.000 0.000 0.200 248 K C 0.337 176.951 176.600 0.025 0.000 1.050 248 K CA 0.818 57.121 56.287 0.027 0.000 0.981 248 K CB 0.655 33.168 32.500 0.021 0.000 0.795 248 K HN 0.781 nan 8.250 nan 0.000 0.477 249 Q N -0.830 118.985 119.800 0.025 0.000 2.707 249 Q HA 0.341 4.681 4.340 0.000 0.000 0.307 249 Q C -0.951 175.065 176.000 0.027 0.000 0.934 249 Q CA -0.793 55.024 55.803 0.024 0.000 0.753 249 Q CB 1.815 30.564 28.738 0.019 0.000 1.478 249 Q HN 0.018 nan 8.270 nan 0.000 0.458 250 T N -1.288 113.282 114.554 0.027 0.000 2.661 250 T HA 0.450 4.800 4.350 0.000 0.000 0.303 250 T C -1.256 173.462 174.700 0.030 0.000 1.658 250 T CA -0.676 61.442 62.100 0.030 0.000 0.974 250 T CB 0.706 69.598 68.868 0.041 0.000 1.857 250 T HN 0.530 nan 8.240 nan 0.000 0.475 251 I N 3.341 123.932 120.570 0.035 0.000 2.471 251 I HA 0.314 4.484 4.170 0.000 0.000 0.286 251 I C 1.224 177.366 176.117 0.042 0.000 1.079 251 I CA -0.397 60.922 61.300 0.031 0.000 1.398 251 I CB 1.249 39.267 38.000 0.029 0.000 1.403 251 I HN 0.698 nan 8.210 nan 0.000 0.530 252 S N 6.436 122.156 115.700 0.033 0.000 2.645 252 S HA 0.250 4.720 4.470 0.000 0.000 0.266 252 S C 1.127 175.754 174.600 0.044 0.000 1.258 252 S CA -0.583 57.639 58.200 0.037 0.000 0.990 252 S CB 1.545 64.761 63.200 0.027 0.000 0.967 252 S HN 0.756 nan 8.310 nan 0.000 0.556 253 R N 0.301 120.831 120.500 0.050 0.000 2.066 253 R HA -0.121 4.219 4.340 0.000 0.000 0.232 253 R C 2.108 178.430 176.300 0.036 0.000 1.131 253 R CA 1.771 57.906 56.100 0.059 0.000 0.955 253 R CB -0.664 29.672 30.300 0.060 0.000 0.851 253 R HN 0.834 nan 8.270 nan 0.000 0.432 254 E N 0.903 121.119 120.200 0.027 0.000 2.097 254 E HA -0.214 4.136 4.350 0.000 0.000 0.196 254 E C 1.611 178.216 176.600 0.008 0.000 1.000 254 E CA 1.986 58.396 56.400 0.017 0.000 0.804 254 E CB -0.013 29.696 29.700 0.015 0.000 0.740 254 E HN 0.474 nan 8.360 nan 0.000 0.454 255 E N -0.384 119.821 120.200 0.009 0.000 2.072 255 E HA -0.124 4.226 4.350 0.000 0.000 0.191 255 E C 2.236 178.823 176.600 -0.020 0.000 0.985 255 E CA 1.037 57.437 56.400 -0.000 0.000 0.801 255 E CB -0.134 29.569 29.700 0.005 0.000 0.750 255 E HN 0.286 nan 8.360 nan 0.000 0.452 256 L N 0.672 121.881 121.223 -0.024 0.000 2.046 256 L HA -0.197 4.143 4.340 0.000 0.000 0.208 256 L C 2.419 179.227 176.870 -0.103 0.000 1.077 256 L CA 0.973 55.763 54.840 -0.084 0.000 0.747 256 L CB -0.343 41.691 42.059 -0.041 0.000 0.896 256 L HN 0.181 nan 8.230 nan 0.000 0.432 257 I N -0.239 120.305 120.570 -0.044 0.000 2.315 257 I HA -0.255 3.915 4.170 0.000 0.000 0.248 257 I C 2.762 178.861 176.117 -0.029 0.000 1.117 257 I CA 1.063 62.342 61.300 -0.035 0.000 1.404 257 I CB -0.395 37.603 38.000 -0.003 0.000 1.071 257 I HN 0.192 nan 8.210 nan 0.000 0.419 258 A N 0.610 123.420 122.820 -0.017 0.000 1.930 258 A HA -0.195 4.125 4.320 0.000 0.000 0.217 258 A C 2.230 179.820 177.584 0.009 0.000 1.175 258 A CA 1.350 53.385 52.037 -0.004 0.000 0.627 258 A CB -0.669 18.331 19.000 0.000 0.000 0.815 258 A HN 0.375 nan 8.150 nan 0.000 0.443 259 L N 0.121 121.340 121.223 -0.005 0.000 2.027 259 L HA 0.006 4.346 4.340 0.000 0.000 0.206 259 L C 2.401 179.305 176.870 0.057 0.000 1.074 259 L CA 2.382 57.240 54.840 0.029 0.000 0.745 259 L CB -1.127 40.881 42.059 -0.085 0.000 0.898 259 L HN 0.286 nan 8.230 nan 0.000 0.433 260 G N -0.762 108.002 108.800 -0.060 0.000 2.440 260 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 260 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 260 G C 1.690 176.601 174.900 0.018 0.000 1.154 260 G CA 0.933 45.995 45.100 -0.063 0.000 0.767 260 G HN 0.416 nan 8.290 nan 0.000 0.552 261 K N -0.101 120.305 120.400 0.009 0.000 2.002 261 K HA -0.073 4.247 4.320 0.000 0.000 0.209 261 K C 2.579 179.178 176.600 -0.002 0.000 1.048 261 K CA 1.196 57.485 56.287 0.004 0.000 0.930 261 K CB -0.150 32.346 32.500 -0.008 0.000 0.714 261 K HN 0.128 nan 8.250 nan 0.000 0.438 262 R N 0.858 121.357 120.500 -0.001 0.000 2.117 262 R HA -0.132 4.208 4.340 0.000 0.000 0.243 262 R C 1.175 177.325 176.300 -0.249 0.000 1.143 262 R CA 1.602 57.628 56.100 -0.123 0.000 0.968 262 R CB -0.407 29.806 30.300 -0.144 0.000 0.863 262 R HN 0.093 nan 8.270 nan 0.000 0.444 263 F N 0.344 120.258 119.950 -0.060 0.000 2.660 263 F HA 0.358 4.885 4.527 0.000 0.000 0.297 263 F C 1.151 176.922 175.800 -0.048 0.000 1.132 263 F CA 0.170 58.136 58.000 -0.055 0.000 1.372 263 F CB 0.170 39.127 39.000 -0.072 0.000 1.003 263 F HN 0.244 nan 8.300 nan 0.000 0.524 264 G N 1.773 110.607 108.800 0.056 0.000 2.369 264 G HA2 -0.169 3.791 3.960 0.000 0.000 0.286 264 G HA3 -0.169 3.791 3.960 0.000 0.000 0.286 264 G C -0.473 174.455 174.900 0.046 0.000 0.938 264 G CA 0.426 45.545 45.100 0.031 0.000 1.271 264 G HN 0.309 nan 8.290 nan 0.000 0.488 265 V N 0.342 120.280 119.914 0.039 0.000 2.925 265 V HA 0.835 4.955 4.120 0.000 0.000 0.311 265 V C 0.210 176.301 176.094 -0.006 0.000 1.104 265 V CA 0.013 62.323 62.300 0.017 0.000 0.954 265 V CB 2.587 34.410 31.823 -0.001 0.000 1.022 265 V HN 0.773 nan 8.190 nan 0.000 0.427 266 T N 6.678 121.234 114.554 0.004 0.000 2.853 266 T HA 0.569 4.919 4.350 0.000 0.000 0.317 266 T C -2.630 172.086 174.700 0.027 0.000 1.059 266 T CA -1.533 60.574 62.100 0.011 0.000 0.954 266 T CB 0.987 69.870 68.868 0.025 0.000 0.994 266 T HN 0.491 nan 8.240 nan 0.000 0.479 267 P HA 0.168 nan 4.420 nan 0.000 0.268 267 P C -0.232 177.214 177.300 0.242 0.000 1.204 267 P CA -0.709 62.423 63.100 0.053 0.000 0.768 267 P CB 0.347 31.964 31.700 -0.138 0.000 0.842 268 L N 3.105 124.594 121.223 0.444 0.000 2.660 268 L HA 0.016 4.356 4.340 0.000 0.000 0.272 268 L C 1.436 178.469 176.870 0.273 0.000 1.194 268 L CA 0.488 55.516 54.840 0.314 0.000 0.945 268 L CB -0.398 41.841 42.059 0.299 0.000 1.212 268 L HN 0.561 nan 8.230 nan 0.000 0.490 269 A N 3.536 126.454 122.820 0.164 0.000 1.849 269 A HA -0.263 4.057 4.320 0.000 0.000 0.217 269 A C 2.266 179.920 177.584 0.117 0.000 1.202 269 A CA 2.389 54.503 52.037 0.127 0.000 0.629 269 A CB -1.239 17.811 19.000 0.083 0.000 0.834 269 A HN 1.035 nan 8.150 nan 0.000 0.447 270 S N 0.340 116.093 115.700 0.088 0.000 2.392 270 S HA -0.157 4.313 4.470 0.000 0.000 0.232 270 S C 2.022 176.654 174.600 0.054 0.000 1.041 270 S CA 1.913 60.150 58.200 0.062 0.000 1.026 270 S CB -0.893 62.336 63.200 0.048 0.000 0.845 270 S HN 1.124 nan 8.310 nan 0.000 0.465 271 A N 1.847 124.699 122.820 0.053 0.000 1.898 271 A HA 0.220 4.540 4.320 0.000 0.000 0.216 271 A C 2.361 180.027 177.584 0.135 0.000 1.181 271 A CA 1.303 53.332 52.037 -0.014 0.000 0.620 271 A CB -0.722 18.092 19.000 -0.310 0.000 0.819 271 A HN 0.543 nan 8.150 nan 0.000 0.442 272 L N -0.863 120.510 121.223 0.249 0.000 2.156 272 L HA -0.130 4.210 4.340 0.000 0.000 0.208 272 L C 3.066 180.013 176.870 0.129 0.000 1.095 272 L CA 0.790 55.768 54.840 0.230 0.000 0.770 272 L CB -0.632 41.548 42.059 0.202 0.000 0.914 272 L HN 0.455 nan 8.230 nan 0.000 0.439 273 A N 0.354 123.233 122.820 0.099 0.000 1.917 273 A HA -0.158 4.162 4.320 0.000 0.000 0.219 273 A C 1.319 178.937 177.584 0.056 0.000 1.182 273 A CA 1.074 53.151 52.037 0.067 0.000 0.633 273 A CB -0.637 18.395 19.000 0.054 0.000 0.819 273 A HN 0.191 nan 8.150 nan 0.000 0.448 274 L N 0.000 121.256 121.223 0.055 0.000 2.949 274 L HA 0.000 4.340 4.340 0.000 0.000 0.249 274 L CA 0.000 54.866 54.840 0.043 0.000 0.813 274 L CB 0.000 42.078 42.059 0.032 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502