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_B 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 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.245 55.300 -0.091 0.000 0.988 1 M CB 0.000 32.476 32.600 -0.206 0.000 1.302 2 Q N 3.707 123.517 119.800 0.017 0.000 2.262 2 Q HA 0.028 4.368 4.340 0.000 0.000 0.298 2 Q C -0.288 175.867 176.000 0.258 0.000 1.083 2 Q CA 0.322 56.209 55.803 0.141 0.000 0.962 2 Q CB 0.448 29.273 28.738 0.144 0.000 1.104 2 Q HN 0.777 nan 8.270 nan 0.000 0.376 3 N N 4.048 122.910 118.700 0.271 0.000 2.292 3 N HA -0.173 4.567 4.740 0.000 0.000 0.242 3 N C 0.795 176.318 175.510 0.021 0.000 1.243 3 N CA 0.470 53.609 53.050 0.148 0.000 0.851 3 N CB 0.418 38.941 38.487 0.060 0.000 1.093 3 N HN 0.867 nan 8.380 nan 0.000 0.450 4 I N 1.896 122.351 120.570 -0.191 0.000 2.614 4 I HA -0.247 3.923 4.170 0.000 0.000 0.258 4 I C 1.779 177.372 176.117 -0.873 0.000 1.189 4 I CA 1.256 62.060 61.300 -0.826 0.000 1.462 4 I CB -0.157 37.254 38.000 -0.981 0.000 1.092 4 I HN 0.754 nan 8.210 nan 0.000 0.442 5 T N -2.338 111.820 114.554 -0.661 0.000 3.007 5 T HA -0.182 4.168 4.350 0.000 0.000 0.270 5 T C 1.317 175.612 174.700 -0.676 0.000 1.107 5 T CA 1.064 62.773 62.100 -0.651 0.000 1.118 5 T CB -0.629 67.905 68.868 -0.556 0.000 0.889 5 T HN 0.507 nan 8.240 nan 0.000 0.506 6 Y N 2.534 122.670 120.300 -0.273 0.000 2.466 6 Y HA 0.310 4.860 4.550 0.000 0.000 0.272 6 Y C 1.768 177.496 175.900 -0.287 0.000 1.169 6 Y CA -0.523 57.454 58.100 -0.205 0.000 1.285 6 Y CB -0.053 38.349 38.460 -0.097 0.000 1.078 6 Y HN 0.274 nan 8.280 nan 0.000 0.523 7 S N 1.621 117.023 115.700 -0.496 0.000 2.569 7 S HA -0.153 4.317 4.470 0.000 0.000 0.274 7 S C 1.207 175.425 174.600 -0.638 0.000 1.353 7 S CA -0.376 57.373 58.200 -0.751 0.000 1.023 7 S CB 0.227 62.294 63.200 -1.888 0.000 0.876 7 S HN 0.646 nan 8.310 nan 0.000 0.540 8 W N 2.381 123.440 121.300 -0.403 0.000 2.425 8 W HA -0.075 4.585 4.660 0.000 0.000 0.277 8 W C 1.237 177.651 176.519 -0.175 0.000 1.231 8 W CA 0.652 57.880 57.345 -0.195 0.000 1.248 8 W CB -1.115 28.325 29.460 -0.034 0.000 1.117 8 W HN 0.817 nan 8.180 nan 0.000 0.568 9 F N 0.560 119.886 119.950 -1.040 0.000 2.270 9 F HA 0.084 4.611 4.527 0.000 0.000 0.295 9 F C 2.172 177.700 175.800 -0.454 0.000 1.087 9 F CA 0.629 58.060 58.000 -0.948 0.000 1.365 9 F CB -1.593 36.584 39.000 -1.372 0.000 1.056 9 F HN -0.258 nan 8.300 nan 0.000 0.506 10 V N 0.697 120.216 119.914 -0.657 0.000 2.358 10 V HA -0.209 3.911 4.120 0.000 0.000 0.246 10 V C 2.610 178.563 176.094 -0.236 0.000 1.047 10 V CA 1.752 63.814 62.300 -0.396 0.000 1.035 10 V CB -0.726 30.725 31.823 -0.621 0.000 0.658 10 V HN 0.334 nan 8.190 nan 0.000 0.452 11 Q N 0.325 119.977 119.800 -0.247 0.000 2.124 11 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 11 Q C 2.400 178.377 176.000 -0.038 0.000 0.977 11 Q CA 1.842 57.583 55.803 -0.104 0.000 0.850 11 Q CB -0.847 27.859 28.738 -0.054 0.000 0.901 11 Q HN 0.683 nan 8.270 nan 0.000 0.429 12 G N 0.419 109.223 108.800 0.006 0.000 2.418 12 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 12 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 12 G C 1.419 176.331 174.900 0.019 0.000 1.158 12 G CA 0.578 45.723 45.100 0.074 0.000 0.771 12 G HN 0.185 nan 8.290 nan 0.000 0.545 13 M N 0.196 119.792 119.600 -0.007 0.000 2.229 13 M HA 0.135 4.615 4.480 0.000 0.000 0.264 13 M C 2.551 178.807 176.300 -0.073 0.000 1.063 13 M CA 0.790 56.071 55.300 -0.031 0.000 1.114 13 M CB -0.739 31.847 32.600 -0.023 0.000 1.387 13 M HN 0.243 nan 8.290 nan 0.000 0.420 14 I N -0.237 120.297 120.570 -0.060 0.000 2.286 14 I HA -0.285 3.885 4.170 0.000 0.000 0.245 14 I C 2.586 178.668 176.117 -0.058 0.000 1.104 14 I CA 1.069 62.336 61.300 -0.056 0.000 1.397 14 I CB -0.386 37.591 38.000 -0.038 0.000 1.072 14 I HN 0.293 nan 8.210 nan 0.000 0.417 15 K N 1.420 121.783 120.400 -0.063 0.000 2.026 15 K HA -0.191 4.129 4.320 0.000 0.000 0.208 15 K C 2.209 178.711 176.600 -0.163 0.000 1.048 15 K CA 1.550 57.780 56.287 -0.095 0.000 0.929 15 K CB -0.108 32.337 32.500 -0.092 0.000 0.713 15 K HN 0.271 nan 8.250 nan 0.000 0.439 16 A N 0.981 123.713 122.820 -0.147 0.000 1.845 16 A HA -0.186 4.134 4.320 0.000 0.000 0.215 16 A C 2.281 179.865 177.584 -0.000 0.000 1.195 16 A CA 2.638 54.588 52.037 -0.146 0.000 0.616 16 A CB -1.484 17.527 19.000 0.018 0.000 0.832 16 A HN 0.650 nan 8.150 nan 0.000 0.443 17 T N -2.943 111.548 114.554 -0.105 0.000 2.720 17 T HA -0.165 4.185 4.350 0.000 0.000 0.268 17 T C 1.801 176.580 174.700 0.131 0.000 1.037 17 T CA 2.212 64.172 62.100 -0.234 0.000 1.144 17 T CB -1.124 67.312 68.868 -0.720 0.000 0.864 17 T HN 0.340 nan 8.240 nan 0.000 0.444 18 T N 1.846 116.441 114.554 0.070 0.000 2.737 18 T HA -0.085 4.265 4.350 0.000 0.000 0.265 18 T C 1.782 176.589 174.700 0.179 0.000 1.038 18 T CA 1.450 63.649 62.100 0.166 0.000 1.144 18 T CB -0.605 68.314 68.868 0.086 0.000 0.866 18 T HN 0.415 nan 8.240 nan 0.000 0.434 19 D N 1.339 121.757 120.400 0.031 0.000 2.117 19 D HA -0.030 4.610 4.640 0.000 0.000 0.197 19 D C 2.362 178.689 176.300 0.045 0.000 0.987 19 D CA 1.231 55.211 54.000 -0.033 0.000 0.829 19 D CB -0.498 40.121 40.800 -0.302 0.000 0.961 19 D HN 0.380 nan 8.370 nan 0.000 0.460 20 A N 1.283 124.258 122.820 0.259 0.000 1.908 20 A HA -0.196 4.124 4.320 0.000 0.000 0.218 20 A C 2.169 179.802 177.584 0.081 0.000 1.181 20 A CA 1.537 53.719 52.037 0.243 0.000 0.627 20 A CB -1.261 18.140 19.000 0.668 0.000 0.818 20 A HN 0.540 nan 8.150 nan 0.000 0.445 21 W N 0.713 122.079 121.300 0.110 0.000 2.354 21 W HA -0.164 4.496 4.660 0.000 0.000 0.315 21 W C 1.584 178.083 176.519 -0.034 0.000 1.206 21 W CA 1.658 59.041 57.345 0.062 0.000 1.290 21 W CB -0.527 29.012 29.460 0.131 0.000 1.152 21 W HN 0.291 nan 8.180 nan 0.000 0.489 22 L N 1.254 122.299 121.223 -0.296 0.000 2.127 22 L HA -0.256 4.084 4.340 0.000 0.000 0.211 22 L C 2.604 179.202 176.870 -0.454 0.000 1.089 22 L CA 1.337 55.936 54.840 -0.403 0.000 0.757 22 L CB -0.753 41.229 42.059 -0.128 0.000 0.899 22 L HN -0.117 nan 8.230 nan 0.000 0.434 23 K N -0.064 120.025 120.400 -0.518 0.000 2.366 23 K HA 0.038 4.358 4.320 0.000 0.000 0.198 23 K C 1.341 177.598 176.600 -0.572 0.000 1.044 23 K CA 0.927 56.799 56.287 -0.692 0.000 0.973 23 K CB 0.084 31.703 32.500 -1.468 0.000 0.767 23 K HN 0.426 nan 8.250 nan 0.000 0.475 24 G N 0.678 109.182 108.800 -0.492 0.000 2.132 24 G HA2 -0.146 3.814 3.960 0.000 0.000 0.228 24 G HA3 -0.146 3.814 3.960 0.000 0.000 0.228 24 G C 0.159 175.094 174.900 0.059 0.000 1.000 24 G CA 0.010 44.947 45.100 -0.271 0.000 0.693 24 G HN 0.208 nan 8.290 nan 0.000 0.515 25 W N 0.753 122.001 121.300 -0.087 0.000 3.278 25 W HA 0.454 5.114 4.660 0.000 0.000 0.308 25 W C 0.058 176.480 176.519 -0.161 0.000 1.253 25 W CA -0.099 57.199 57.345 -0.079 0.000 1.759 25 W CB -0.052 29.356 29.460 -0.087 0.000 1.093 25 W HN 0.331 nan 8.180 nan 0.000 0.648 26 D N 0.860 121.304 120.400 0.074 0.000 2.517 26 D HA -0.006 4.634 4.640 0.000 0.000 0.263 26 D C 0.123 176.455 176.300 0.053 0.000 1.233 26 D CA -0.147 53.770 54.000 -0.139 0.000 0.849 26 D CB 0.795 41.321 40.800 -0.457 0.000 1.261 26 D HN -0.135 nan 8.370 nan 0.000 0.516 27 E N 1.167 121.396 120.200 0.048 0.000 2.392 27 E HA 0.270 4.620 4.350 0.000 0.000 0.259 27 E C 0.918 177.412 176.600 -0.177 0.000 1.108 27 E CA -0.403 56.059 56.400 0.104 0.000 0.916 27 E CB 1.498 31.259 29.700 0.103 0.000 0.989 27 E HN 0.310 nan 8.360 nan 0.000 0.432 28 R N 0.913 121.203 120.500 -0.351 0.000 3.812 28 R HA -0.294 4.046 4.340 0.000 0.000 0.448 28 R C 0.917 176.252 176.300 -1.609 0.000 0.241 28 R CA 2.556 58.041 56.100 -1.026 0.000 1.418 28 R CB -1.373 28.694 30.300 -0.389 0.000 0.951 28 R HN 0.955 nan 8.270 nan 0.000 0.584 29 N N 0.776 118.995 118.700 -0.802 0.000 2.275 29 N HA 0.122 4.862 4.740 0.000 0.000 0.236 29 N C 0.092 175.442 175.510 -0.267 0.000 1.154 29 N CA 0.470 53.271 53.050 -0.414 0.000 0.866 29 N CB 1.001 39.446 38.487 -0.070 0.000 1.093 29 N HN 0.479 nan 8.380 nan 0.000 0.515 30 G N 0.047 108.630 108.800 -0.362 0.000 2.441 30 G HA2 0.456 4.416 3.960 0.000 0.000 0.243 30 G HA3 0.456 4.416 3.960 0.000 0.000 0.243 30 G C 0.618 175.046 174.900 -0.787 0.000 1.281 30 G CA 0.425 45.246 45.100 -0.466 0.000 0.854 30 G HN 0.509 nan 8.290 nan 0.000 0.560 31 G N 1.217 109.583 108.800 -0.725 0.000 2.758 31 G HA2 0.279 4.239 3.960 0.000 0.000 0.686 31 G HA3 0.279 4.239 3.960 0.000 0.000 0.686 31 G C -0.565 174.209 174.900 -0.209 0.000 1.389 31 G CA -0.075 44.589 45.100 -0.727 0.000 0.845 31 G HN 2.105 nan 8.290 nan 0.000 0.572 32 N N -1.295 117.516 118.700 0.185 0.000 2.859 32 N HA 0.737 5.477 4.740 0.000 0.000 0.250 32 N C -1.290 174.456 175.510 0.393 0.000 1.341 32 N CA -0.925 52.368 53.050 0.406 0.000 0.881 32 N CB 1.669 40.255 38.487 0.166 0.000 1.516 32 N HN 1.068 nan 8.380 nan 0.000 0.503 33 L N 0.301 121.677 121.223 0.255 0.000 2.482 33 L HA 0.796 5.136 4.340 0.000 0.000 0.263 33 L C -1.342 175.642 176.870 0.191 0.000 0.957 33 L CA -0.413 54.566 54.840 0.232 0.000 0.836 33 L CB 2.203 44.334 42.059 0.120 0.000 1.324 33 L HN 1.055 nan 8.230 nan 0.000 0.406 34 T N 1.686 116.439 114.554 0.332 0.000 2.916 34 T HA 0.647 4.997 4.350 0.000 0.000 0.298 34 T C -1.177 173.803 174.700 0.466 0.000 1.031 34 T CA -0.670 61.653 62.100 0.372 0.000 0.993 34 T CB 2.131 71.293 68.868 0.489 0.000 1.045 34 T HN 0.390 nan 8.240 nan 0.000 0.454 35 L N 1.952 123.409 121.223 0.391 0.000 2.381 35 L HA 0.666 5.006 4.340 0.000 0.000 0.274 35 L C -0.119 176.854 176.870 0.173 0.000 0.988 35 L CA -0.876 54.152 54.840 0.313 0.000 0.824 35 L CB 1.952 44.122 42.059 0.186 0.000 1.263 35 L HN 0.890 nan 8.230 nan 0.000 0.410 36 R N 4.703 125.194 120.500 -0.015 0.000 2.347 36 R HA 0.599 4.939 4.340 0.000 0.000 0.304 36 R C -1.108 174.956 176.300 -0.394 0.000 1.072 36 R CA -0.172 55.501 56.100 -0.711 0.000 0.980 36 R CB 0.378 30.248 30.300 -0.717 0.000 0.986 36 R HN 0.819 nan 8.270 nan 0.000 0.448 37 L N 2.358 123.293 121.223 -0.479 0.000 2.421 37 L HA 0.556 4.896 4.340 0.000 0.000 0.267 37 L C -0.475 176.245 176.870 -0.250 0.000 1.036 37 L CA -1.123 53.531 54.840 -0.310 0.000 0.829 37 L CB 1.474 43.248 42.059 -0.475 0.000 1.437 37 L HN 0.623 nan 8.230 nan 0.000 0.488 38 D N -1.643 118.673 120.400 -0.141 0.000 2.490 38 D HA 0.219 4.859 4.640 0.000 0.000 0.232 38 D C -0.146 176.125 176.300 -0.047 0.000 1.053 38 D CA -0.498 53.454 54.000 -0.080 0.000 0.914 38 D CB 1.666 42.458 40.800 -0.012 0.000 1.431 38 D HN 0.354 nan 8.370 nan 0.000 0.483 39 D N 0.519 120.909 120.400 -0.016 0.000 2.116 39 D HA -0.174 4.466 4.640 0.000 0.000 0.193 39 D C 1.838 178.182 176.300 0.073 0.000 0.998 39 D CA 1.892 55.911 54.000 0.031 0.000 0.836 39 D CB -0.124 40.699 40.800 0.039 0.000 0.951 39 D HN 0.441 nan 8.370 nan 0.000 0.449 40 A N 0.713 123.576 122.820 0.072 0.000 2.042 40 A HA -0.246 4.074 4.320 0.000 0.000 0.222 40 A C 1.641 179.324 177.584 0.165 0.000 1.167 40 A CA 1.845 53.943 52.037 0.102 0.000 0.649 40 A CB -0.379 18.675 19.000 0.090 0.000 0.809 40 A HN 0.138 nan 8.150 nan 0.000 0.457 41 D N -0.131 120.368 120.400 0.164 0.000 2.110 41 D HA -0.067 4.573 4.640 0.000 0.000 0.202 41 D C 1.943 178.447 176.300 0.341 0.000 0.975 41 D CA 1.716 55.871 54.000 0.258 0.000 0.839 41 D CB -0.322 40.515 40.800 0.062 0.000 0.996 41 D HN 0.737 nan 8.370 nan 0.000 0.464 42 I N -1.923 118.756 120.570 0.182 0.000 3.603 42 I HA 0.272 4.442 4.170 0.000 0.000 0.297 42 I C 2.148 178.567 176.117 0.504 0.000 1.269 42 I CA 0.118 61.664 61.300 0.411 0.000 1.361 42 I CB 0.039 38.151 38.000 0.187 0.000 1.063 42 I HN -0.227 nan 8.210 nan 0.000 0.448 43 A N 2.734 125.730 122.820 0.294 0.000 1.927 43 A HA -0.113 4.207 4.320 0.000 0.000 0.220 43 A C 0.199 177.843 177.584 0.099 0.000 1.185 43 A CA 2.052 54.213 52.037 0.206 0.000 0.639 43 A CB -2.083 16.994 19.000 0.130 0.000 0.820 43 A HN 0.427 nan 8.150 nan 0.000 0.451 44 P HA -0.097 nan 4.420 nan 0.000 0.225 44 P C -0.093 176.822 177.300 -0.642 0.000 1.148 44 P CA 0.897 63.799 63.100 -0.331 0.000 0.779 44 P CB -0.123 31.289 31.700 -0.481 0.000 0.780 45 Y N -2.584 117.576 120.300 -0.234 0.000 2.708 45 Y HA 0.131 4.681 4.550 0.000 0.000 0.287 45 Y C 1.817 177.039 175.900 -1.130 0.000 1.145 45 Y CA -0.512 57.309 58.100 -0.464 0.000 1.249 45 Y CB -1.522 36.839 38.460 -0.165 0.000 1.152 45 Y HN 0.207 nan 8.280 nan 0.000 0.532 46 H N -1.871 116.656 119.070 -0.905 0.000 2.492 46 H HA -0.186 4.370 4.556 0.000 0.000 0.296 46 H C 1.414 176.336 175.328 -0.677 0.000 1.095 46 H CA 1.835 57.166 56.048 -1.196 0.000 1.281 46 H CB -0.126 29.372 29.762 -0.440 0.000 1.374 46 H HN 0.337 nan 8.280 nan 0.000 0.545 47 D N 0.044 119.953 120.400 -0.817 0.000 2.224 47 D HA -0.091 4.549 4.640 0.000 0.000 0.205 47 D C 1.167 177.405 176.300 -0.104 0.000 0.965 47 D CA 1.016 54.819 54.000 -0.327 0.000 0.852 47 D CB -0.164 40.424 40.800 -0.353 0.000 0.947 47 D HN 0.619 nan 8.370 nan 0.000 0.494 48 N N -1.184 117.465 118.700 -0.085 0.000 2.336 48 N HA 0.065 4.805 4.740 0.000 0.000 0.189 48 N C -0.372 175.397 175.510 0.430 0.000 1.113 48 N CA -0.338 52.822 53.050 0.183 0.000 0.858 48 N CB 0.289 38.904 38.487 0.214 0.000 0.970 48 N HN 0.024 nan 8.380 nan 0.000 0.471 49 F N 1.329 121.377 119.950 0.164 0.000 2.440 49 F HA 0.130 4.657 4.527 0.000 0.000 0.323 49 F C 1.241 177.119 175.800 0.130 0.000 1.192 49 F CA -1.116 56.973 58.000 0.148 0.000 1.252 49 F CB -0.183 38.914 39.000 0.162 0.000 1.214 49 F HN 0.009 nan 8.300 nan 0.000 0.578 50 H N 0.906 120.183 119.070 0.345 0.000 2.803 50 H HA 0.046 4.602 4.556 0.000 0.000 0.330 50 H C 0.976 176.422 175.328 0.196 0.000 1.057 50 H CA -0.081 56.085 56.048 0.197 0.000 1.458 50 H CB 0.812 30.651 29.762 0.129 0.000 1.470 50 H HN 0.536 nan 8.280 nan 0.000 0.560 51 Q N 1.424 121.391 119.800 0.278 0.000 2.170 51 Q HA -0.125 4.215 4.340 0.000 0.000 0.203 51 Q C 0.417 176.516 176.000 0.166 0.000 0.976 51 Q CA 0.968 56.887 55.803 0.193 0.000 0.858 51 Q CB 0.365 29.185 28.738 0.136 0.000 0.907 51 Q HN 0.479 nan 8.270 nan 0.000 0.433 52 Q N 0.506 120.398 119.800 0.153 0.000 2.798 52 Q HA 0.274 4.614 4.340 0.000 0.000 0.250 52 Q C -2.578 173.500 176.000 0.130 0.000 1.006 52 Q CA -2.029 53.846 55.803 0.119 0.000 0.759 52 Q CB 1.363 30.143 28.738 0.069 0.000 1.201 52 Q HN 0.025 nan 8.270 nan 0.000 0.486 53 P HA 0.068 nan 4.420 nan 0.000 0.262 53 P C -0.388 177.053 177.300 0.234 0.000 1.199 53 P CA 0.166 63.422 63.100 0.260 0.000 0.763 53 P CB 0.504 32.381 31.700 0.295 0.000 0.790 54 R N 2.448 123.032 120.500 0.139 0.000 2.590 54 R HA 0.238 4.578 4.340 0.000 0.000 0.274 54 R C -0.249 176.115 176.300 0.107 0.000 1.061 54 R CA 0.108 56.260 56.100 0.086 0.000 1.081 54 R CB 0.160 30.464 30.300 0.008 0.000 0.984 54 R HN 0.477 nan 8.270 nan 0.000 0.448 55 Y N 2.796 123.023 120.300 -0.121 0.000 2.429 55 Y HA 0.546 5.096 4.550 0.000 0.000 0.342 55 Y C -0.832 174.877 175.900 -0.318 0.000 1.004 55 Y CA -0.972 56.931 58.100 -0.328 0.000 1.075 55 Y CB 1.084 39.276 38.460 -0.448 0.000 1.214 55 Y HN 0.416 nan 8.280 nan 0.000 0.455 56 I N 8.139 128.013 120.570 -1.160 0.000 2.512 56 I HA 0.326 4.496 4.170 0.000 0.000 0.287 56 I C -2.514 172.924 176.117 -1.132 0.000 1.069 56 I CA -2.281 58.471 61.300 -0.913 0.000 1.056 56 I CB 2.370 39.929 38.000 -0.736 0.000 1.229 56 I HN 0.473 nan 8.210 nan 0.000 0.429 57 P HA 0.043 nan 4.420 nan 0.000 0.267 57 P C -0.733 176.418 177.300 -0.247 0.000 1.205 57 P CA -0.359 62.540 63.100 -0.335 0.000 0.765 57 P CB 1.168 32.821 31.700 -0.078 0.000 0.828 58 L N 3.357 124.501 121.223 -0.132 0.000 2.319 58 L HA 0.089 4.429 4.340 0.000 0.000 0.280 58 L C 1.972 178.858 176.870 0.027 0.000 1.099 58 L CA 0.581 55.434 54.840 0.023 0.000 0.828 58 L CB 0.131 42.273 42.059 0.138 0.000 1.150 58 L HN 0.446 nan 8.230 nan 0.000 0.442 59 S N 3.364 119.082 115.700 0.029 0.000 2.369 59 S HA -0.185 4.285 4.470 0.000 0.000 0.225 59 S C 0.637 175.258 174.600 0.035 0.000 1.043 59 S CA 1.771 59.985 58.200 0.022 0.000 1.074 59 S CB -0.044 63.168 63.200 0.020 0.000 0.962 59 S HN 0.774 nan 8.310 nan 0.000 0.433 60 Q N 0.929 120.760 119.800 0.053 0.000 2.309 60 Q HA 0.612 4.952 4.340 0.000 0.000 0.264 60 Q C -3.018 173.026 176.000 0.072 0.000 1.008 60 Q CA -2.489 53.347 55.803 0.054 0.000 0.853 60 Q CB 1.185 29.952 28.738 0.048 0.000 1.314 60 Q HN 0.086 nan 8.270 nan 0.000 0.448 61 P HA -0.016 nan 4.420 nan 0.000 0.264 61 P C -0.709 176.632 177.300 0.067 0.000 1.183 61 P CA 0.221 63.360 63.100 0.065 0.000 0.763 61 P CB 0.404 32.135 31.700 0.051 0.000 0.807 62 M N 4.932 124.571 119.600 0.065 0.000 3.101 62 M HA 0.168 4.648 4.480 0.000 0.000 0.307 62 M C -1.651 174.658 176.300 0.014 0.000 1.315 62 M CA -2.091 53.230 55.300 0.036 0.000 0.734 62 M CB 0.736 33.340 32.600 0.006 0.000 1.392 62 M HN 0.199 nan 8.290 nan 0.000 0.496 63 P HA -0.182 nan 4.420 nan 0.000 0.217 63 P C 1.227 178.538 177.300 0.018 0.000 1.151 63 P CA 1.455 64.572 63.100 0.029 0.000 0.849 63 P CB 0.037 31.756 31.700 0.032 0.000 0.787 64 L N -1.687 119.545 121.223 0.015 0.000 2.450 64 L HA -0.068 4.272 4.340 0.000 0.000 0.224 64 L C 2.209 179.081 176.870 0.003 0.000 1.149 64 L CA 0.911 55.759 54.840 0.014 0.000 0.816 64 L CB -0.766 41.308 42.059 0.024 0.000 0.932 64 L HN -0.016 nan 8.230 nan 0.000 0.449 65 L N -0.182 121.029 121.223 -0.020 0.000 2.910 65 L HA 0.344 4.684 4.340 0.000 0.000 0.252 65 L C 1.057 177.915 176.870 -0.021 0.000 1.195 65 L CA -0.615 54.199 54.840 -0.043 0.000 1.003 65 L CB 0.150 42.110 42.059 -0.164 0.000 1.328 65 L HN 0.057 nan 8.230 nan 0.000 0.540 66 A N 0.480 123.304 122.820 0.006 0.000 2.546 66 A HA 0.102 4.422 4.320 0.000 0.000 0.243 66 A C 0.982 178.587 177.584 0.034 0.000 1.063 66 A CA 0.249 52.307 52.037 0.035 0.000 0.757 66 A CB -0.052 18.972 19.000 0.040 0.000 0.991 66 A HN 0.631 nan 8.150 nan 0.000 0.503 67 N N -0.296 118.440 118.700 0.061 0.000 2.909 67 N HA -0.137 4.603 4.740 0.000 0.000 0.242 67 N C -0.133 175.389 175.510 0.020 0.000 0.975 67 N CA 1.780 54.861 53.050 0.051 0.000 0.921 67 N CB -1.715 36.792 38.487 0.032 0.000 1.112 67 N HN 0.736 nan 8.380 nan 0.000 0.581 68 T N 2.726 117.286 114.554 0.011 0.000 2.806 68 T HA 0.403 4.753 4.350 0.000 0.000 0.290 68 T C -2.241 172.440 174.700 -0.032 0.000 0.966 68 T CA -0.834 61.224 62.100 -0.070 0.000 1.060 68 T CB 2.439 71.230 68.868 -0.127 0.000 0.927 68 T HN 0.040 nan 8.240 nan 0.000 0.485 69 P HA 0.617 nan 4.420 nan 0.000 0.296 69 P C -1.365 175.782 177.300 -0.255 0.000 1.301 69 P CA -0.668 62.376 63.100 -0.093 0.000 0.862 69 P CB 1.039 32.654 31.700 -0.141 0.000 1.046 70 F N 1.092 120.974 119.950 -0.114 0.000 2.599 70 F HA 0.515 5.042 4.527 0.000 0.000 0.311 70 F C 0.211 175.945 175.800 -0.111 0.000 1.076 70 F CA -1.034 56.905 58.000 -0.102 0.000 0.937 70 F CB 1.978 40.979 39.000 0.001 0.000 1.282 70 F HN 0.148 nan 8.300 nan 0.000 0.460 71 I N 3.811 124.434 120.570 0.088 0.000 2.377 71 I HA 0.755 4.925 4.170 0.000 0.000 0.293 71 I C -1.239 174.937 176.117 0.098 0.000 0.987 71 I CA -0.740 60.587 61.300 0.045 0.000 1.185 71 I CB 0.966 38.949 38.000 -0.028 0.000 1.341 71 I HN 0.487 nan 8.210 nan 0.000 0.455 72 V N 2.628 122.581 119.914 0.065 0.000 3.078 72 V HA 0.679 4.799 4.120 0.000 0.000 0.311 72 V C -0.097 175.998 176.094 0.002 0.000 1.138 72 V CA -0.431 61.876 62.300 0.012 0.000 1.007 72 V CB 1.448 33.213 31.823 -0.097 0.000 1.045 72 V HN 0.795 nan 8.190 nan 0.000 0.432 73 T N 0.435 114.977 114.554 -0.020 0.000 2.904 73 T HA 0.697 5.047 4.350 0.000 0.000 0.290 73 T C 0.557 175.257 174.700 -0.000 0.000 1.018 73 T CA 0.210 62.307 62.100 -0.004 0.000 1.075 73 T CB 1.019 69.905 68.868 0.031 0.000 0.986 73 T HN 1.644 nan 8.240 nan 0.000 0.523 74 G N 0.377 109.194 108.800 0.028 0.000 2.528 74 G HA2 0.450 4.410 3.960 0.000 0.000 0.289 74 G HA3 0.450 4.410 3.960 0.000 0.000 0.289 74 G C -0.286 174.643 174.900 0.048 0.000 1.192 74 G CA -0.831 44.282 45.100 0.023 0.000 0.921 74 G HN 0.854 nan 8.290 nan 0.000 0.512 75 S N -0.993 114.726 115.700 0.033 0.000 2.499 75 S HA 0.451 4.921 4.470 0.000 0.000 0.275 75 S C 1.410 176.055 174.600 0.075 0.000 1.257 75 S CA 0.881 59.110 58.200 0.048 0.000 1.050 75 S CB 0.253 63.469 63.200 0.028 0.000 0.937 75 S HN 2.089 nan 8.310 nan 0.000 0.490 76 G N 3.886 112.749 108.800 0.105 0.000 2.189 76 G HA2 -0.203 3.757 3.960 0.000 0.000 0.267 76 G HA3 -0.203 3.757 3.960 0.000 0.000 0.267 76 G C -0.002 175.040 174.900 0.237 0.000 0.975 76 G CA 0.200 45.390 45.100 0.150 0.000 0.644 76 G HN 0.614 nan 8.290 nan 0.000 0.537 77 K N -0.165 120.360 120.400 0.208 0.000 2.185 77 K HA 0.528 4.848 4.320 0.000 0.000 0.271 77 K C -0.193 176.654 176.600 0.413 0.000 1.013 77 K CA -0.697 55.742 56.287 0.254 0.000 0.943 77 K CB 0.511 33.102 32.500 0.151 0.000 0.998 77 K HN 0.027 nan 8.250 nan 0.000 0.468 78 F N 2.427 122.395 119.950 0.030 0.000 2.404 78 F HA 0.148 4.675 4.527 0.000 0.000 0.358 78 F C 1.379 177.244 175.800 0.108 0.000 1.120 78 F CA -1.165 56.849 58.000 0.025 0.000 1.144 78 F CB 0.042 38.974 39.000 -0.113 0.000 1.133 78 F HN 0.419 nan 8.300 nan 0.000 0.495 79 F N 1.724 121.689 119.950 0.026 0.000 2.141 79 F HA -0.249 4.278 4.527 0.000 0.000 0.300 79 F C 2.516 178.295 175.800 -0.036 0.000 1.079 79 F CA 1.391 59.414 58.000 0.037 0.000 1.264 79 F CB -0.383 38.678 39.000 0.101 0.000 1.011 79 F HN 0.438 nan 8.300 nan 0.000 0.487 80 R N 0.694 121.154 120.500 -0.067 0.000 2.241 80 R HA -0.120 4.220 4.340 0.000 0.000 0.224 80 R C 1.076 177.249 176.300 -0.211 0.000 1.101 80 R CA 1.027 56.808 56.100 -0.532 0.000 0.995 80 R CB -0.460 29.006 30.300 -1.389 0.000 0.870 80 R HN 0.293 nan 8.270 nan 0.000 0.463 81 N N -0.285 118.385 118.700 -0.050 0.000 2.282 81 N HA -0.020 4.720 4.740 0.000 0.000 0.185 81 N C 1.654 177.219 175.510 0.090 0.000 1.099 81 N CA 0.252 53.308 53.050 0.010 0.000 0.878 81 N CB 0.295 38.737 38.487 -0.075 0.000 0.993 81 N HN -0.064 nan 8.380 nan 0.000 0.481 82 V N 2.708 122.653 119.914 0.052 0.000 2.250 82 V HA -0.347 3.773 4.120 0.000 0.000 0.250 82 V C 2.670 178.801 176.094 0.062 0.000 1.060 82 V CA 2.331 64.650 62.300 0.031 0.000 1.030 82 V CB -0.883 30.911 31.823 -0.048 0.000 0.643 82 V HN 0.491 nan 8.190 nan 0.000 0.445 83 Q N -0.901 118.938 119.800 0.066 0.000 2.170 83 Q HA -0.272 4.068 4.340 0.000 0.000 0.203 83 Q C 2.228 178.280 176.000 0.088 0.000 0.976 83 Q CA 2.066 57.905 55.803 0.060 0.000 0.858 83 Q CB -0.624 28.148 28.738 0.056 0.000 0.907 83 Q HN 0.768 nan 8.270 nan 0.000 0.433 84 W N 1.975 123.252 121.300 -0.037 0.000 2.363 84 W HA -0.090 4.570 4.660 0.000 0.000 0.296 84 W C -0.205 176.293 176.519 -0.034 0.000 1.212 84 W CA 1.691 59.014 57.345 -0.037 0.000 1.260 84 W CB 0.278 29.705 29.460 -0.055 0.000 1.131 84 W HN 0.245 nan 8.180 nan 0.000 0.530 85 D N -2.037 118.508 120.400 0.242 0.000 2.584 85 D HA 0.170 4.810 4.640 0.000 0.000 0.238 85 D C -2.055 174.292 176.300 0.079 0.000 1.302 85 D CA -1.517 52.571 54.000 0.146 0.000 0.884 85 D CB 0.851 41.776 40.800 0.208 0.000 1.456 85 D HN -0.240 nan 8.370 nan 0.000 0.528 86 P HA -0.152 nan 4.420 nan 0.000 0.214 86 P C 1.282 178.629 177.300 0.078 0.000 1.163 86 P CA 1.958 65.132 63.100 0.124 0.000 0.889 86 P CB 0.291 32.100 31.700 0.181 0.000 0.790 87 A N -0.445 122.331 122.820 -0.072 0.000 2.024 87 A HA -0.112 4.208 4.320 0.000 0.000 0.220 87 A C 2.235 179.607 177.584 -0.353 0.000 1.164 87 A CA 2.020 53.702 52.037 -0.591 0.000 0.643 87 A CB -1.523 17.108 19.000 -0.616 0.000 0.806 87 A HN 0.231 nan 8.150 nan 0.000 0.451 88 A N -0.883 121.849 122.820 -0.148 0.000 2.123 88 A HA 0.026 4.346 4.320 0.000 0.000 0.214 88 A C 1.578 179.129 177.584 -0.055 0.000 1.152 88 A CA 1.090 53.072 52.037 -0.092 0.000 0.728 88 A CB -0.137 18.840 19.000 -0.040 0.000 0.814 88 A HN 0.542 nan 8.150 nan 0.000 0.464 89 N N -1.173 117.510 118.700 -0.029 0.000 2.166 89 N HA 0.287 5.027 4.740 0.000 0.000 0.213 89 N C -0.379 175.140 175.510 0.015 0.000 1.222 89 N CA 0.171 53.225 53.050 0.007 0.000 0.900 89 N CB 0.919 39.425 38.487 0.031 0.000 1.055 89 N HN 0.313 nan 8.380 nan 0.000 0.515 90 L N -0.290 120.947 121.223 0.022 0.000 2.333 90 L HA 0.789 5.129 4.340 0.000 0.000 0.263 90 L C -0.007 176.926 176.870 0.105 0.000 1.014 90 L CA -1.007 53.895 54.840 0.103 0.000 0.820 90 L CB 2.414 44.611 42.059 0.230 0.000 1.352 90 L HN -0.114 nan 8.230 nan 0.000 0.421 91 G N 1.024 109.933 108.800 0.183 0.000 2.742 91 G HA2 0.630 4.590 3.960 0.000 0.000 0.296 91 G HA3 0.630 4.590 3.960 0.000 0.000 0.296 91 G C -1.602 173.440 174.900 0.237 0.000 1.436 91 G CA -0.436 44.783 45.100 0.199 0.000 0.928 91 G HN 0.374 nan 8.290 nan 0.000 0.520 92 I N 1.741 122.484 120.570 0.288 0.000 2.339 92 I HA 0.447 4.617 4.170 0.000 0.000 0.290 92 I C 0.276 176.438 176.117 0.074 0.000 0.994 92 I CA -1.006 60.364 61.300 0.117 0.000 1.191 92 I CB 1.622 39.637 38.000 0.026 0.000 1.343 92 I HN 0.396 nan 8.210 nan 0.000 0.458 93 V N 3.420 123.376 119.914 0.070 0.000 2.815 93 V HA 0.641 4.761 4.120 0.000 0.000 0.314 93 V C -0.683 175.503 176.094 0.154 0.000 1.064 93 V CA -0.818 61.553 62.300 0.117 0.000 0.952 93 V CB 1.987 33.803 31.823 -0.012 0.000 1.020 93 V HN 0.768 nan 8.190 nan 0.000 0.439 94 K N 2.715 123.254 120.400 0.231 0.000 2.507 94 K HA 0.663 4.983 4.320 0.000 0.000 0.252 94 K C -1.289 175.510 176.600 0.332 0.000 0.943 94 K CA -0.657 55.761 56.287 0.219 0.000 0.808 94 K CB 2.157 34.731 32.500 0.124 0.000 1.142 94 K HN 0.763 nan 8.250 nan 0.000 0.426 95 V N 4.058 124.134 119.914 0.270 0.000 2.637 95 V HA -0.034 4.086 4.120 0.000 0.000 0.296 95 V C 0.260 176.503 176.094 0.248 0.000 1.046 95 V CA -0.294 62.163 62.300 0.262 0.000 1.066 95 V CB 0.657 32.549 31.823 0.114 0.000 0.968 95 V HN 0.916 nan 8.190 nan 0.000 0.483 96 D N 3.094 123.676 120.400 0.302 0.000 2.369 96 D HA 0.057 4.697 4.640 0.000 0.000 0.241 96 D C 1.396 177.793 176.300 0.162 0.000 1.271 96 D CA 0.174 54.342 54.000 0.279 0.000 0.942 96 D CB 0.367 41.376 40.800 0.347 0.000 1.129 96 D HN 0.509 nan 8.370 nan 0.000 0.476 97 S N -0.317 115.458 115.700 0.126 0.000 2.407 97 S HA -0.269 4.201 4.470 0.000 0.000 0.235 97 S C 0.797 175.438 174.600 0.069 0.000 1.036 97 S CA 1.378 59.626 58.200 0.080 0.000 1.013 97 S CB -0.622 62.615 63.200 0.061 0.000 0.820 97 S HN 0.732 nan 8.310 nan 0.000 0.476 98 D N -0.232 120.216 120.400 0.080 0.000 2.593 98 D HA 0.318 4.958 4.640 0.000 0.000 0.241 98 D C 1.032 177.376 176.300 0.074 0.000 1.257 98 D CA 0.092 54.131 54.000 0.065 0.000 0.828 98 D CB -0.563 40.269 40.800 0.054 0.000 1.049 98 D HN 0.485 nan 8.370 nan 0.000 0.490 99 G N 0.737 109.590 108.800 0.087 0.000 2.321 99 G HA2 -0.306 3.654 3.960 0.000 0.000 0.287 99 G HA3 -0.306 3.654 3.960 0.000 0.000 0.287 99 G C 1.036 175.997 174.900 0.103 0.000 1.018 99 G CA 0.396 45.547 45.100 0.085 0.000 0.855 99 G HN 0.686 nan 8.290 nan 0.000 0.507 100 A N -1.271 121.627 122.820 0.130 0.000 2.208 100 A HA 0.642 4.962 4.320 0.000 0.000 0.209 100 A C 1.676 179.335 177.584 0.125 0.000 1.161 100 A CA 1.621 53.736 52.037 0.130 0.000 0.782 100 A CB 0.136 19.222 19.000 0.143 0.000 0.816 100 A HN 2.267 nan 8.150 nan 0.000 0.477 101 G N -1.975 106.896 108.800 0.119 0.000 2.336 101 G HA2 0.457 4.417 3.960 0.000 0.000 0.286 101 G HA3 0.457 4.417 3.960 0.000 0.000 0.286 101 G C -1.173 173.700 174.900 -0.046 0.000 1.269 101 G CA -0.102 44.909 45.100 -0.148 0.000 0.873 101 G HN 0.925 nan 8.290 nan 0.000 0.494 102 Y N -1.636 118.432 120.300 -0.388 0.000 2.597 102 Y HA 0.843 5.393 4.550 0.000 0.000 0.340 102 Y C -0.951 174.822 175.900 -0.212 0.000 1.097 102 Y CA -1.491 56.552 58.100 -0.094 0.000 1.037 102 Y CB 1.046 39.537 38.460 0.052 0.000 1.305 102 Y HN 0.667 nan 8.280 nan 0.000 0.463 103 H N 1.470 120.709 119.070 0.281 0.000 2.457 103 H HA 0.546 5.102 4.556 0.000 0.000 0.335 103 H C -0.749 174.731 175.328 0.253 0.000 1.115 103 H CA -0.902 55.294 56.048 0.248 0.000 1.219 103 H CB 1.769 31.680 29.762 0.249 0.000 1.471 103 H HN 0.693 nan 8.280 nan 0.000 0.491 104 I N 4.612 125.381 120.570 0.332 0.000 2.256 104 I HA -0.010 4.160 4.170 0.000 0.000 0.294 104 I C 0.803 177.104 176.117 0.306 0.000 1.127 104 I CA 0.116 61.590 61.300 0.289 0.000 1.247 104 I CB 0.230 38.378 38.000 0.246 0.000 1.460 104 I HN 0.564 nan 8.210 nan 0.000 0.511 105 L N 4.663 125.972 121.223 0.144 0.000 2.093 105 L HA -0.029 4.311 4.340 0.000 0.000 0.208 105 L C 0.507 177.305 176.870 -0.121 0.000 1.085 105 L CA 1.230 56.043 54.840 -0.046 0.000 0.755 105 L CB -0.156 41.624 42.059 -0.465 0.000 0.904 105 L HN 0.595 nan 8.230 nan 0.000 0.435 106 W N -0.819 120.288 121.300 -0.322 0.000 3.217 106 W HA 0.494 5.154 4.660 0.000 0.000 0.323 106 W C 0.342 176.726 176.519 -0.224 0.000 1.216 106 W CA 0.191 57.278 57.345 -0.430 0.000 1.194 106 W CB 1.047 30.379 29.460 -0.213 0.000 1.397 106 W HN 0.152 nan 8.180 nan 0.000 0.537 107 G N 2.580 110.620 108.800 -1.267 0.000 2.601 107 G HA2 -0.164 3.796 3.960 0.000 0.000 0.252 107 G HA3 -0.164 3.796 3.960 0.000 0.000 0.252 107 G C -0.213 174.507 174.900 -0.300 0.000 1.294 107 G CA -0.003 44.444 45.100 -1.087 0.000 0.912 107 G HN 1.799 nan 8.290 nan 0.000 0.574 108 L N -0.421 120.665 121.223 -0.229 0.000 3.660 108 L HA -0.135 4.205 4.340 0.000 0.000 0.440 108 L C 1.915 178.751 176.870 -0.057 0.000 1.262 108 L CA 2.410 57.204 54.840 -0.076 0.000 0.837 108 L CB -2.409 39.651 42.059 0.003 0.000 1.689 108 L HN 1.992 nan 8.230 nan 0.000 0.890 109 T N -3.327 111.168 114.554 -0.099 0.000 2.667 109 T HA 0.282 4.632 4.350 0.000 0.000 0.305 109 T C 1.110 175.774 174.700 -0.059 0.000 1.022 109 T CA 0.090 62.146 62.100 -0.073 0.000 0.995 109 T CB 0.558 69.373 68.868 -0.089 0.000 1.026 109 T HN 0.430 nan 8.240 nan 0.000 0.527 110 N N 1.075 119.742 118.700 -0.055 0.000 2.714 110 N HA -0.200 4.540 4.740 0.000 0.000 0.252 110 N C -0.086 175.398 175.510 -0.043 0.000 1.014 110 N CA 1.251 54.273 53.050 -0.047 0.000 0.735 110 N CB -1.373 37.088 38.487 -0.043 0.000 0.924 110 N HN 0.936 nan 8.380 nan 0.000 0.540 111 E N -3.835 116.337 120.200 -0.047 0.000 2.791 111 E HA -0.241 4.109 4.350 0.000 0.000 0.271 111 E C 0.267 176.851 176.600 -0.026 0.000 1.044 111 E CA 1.119 57.496 56.400 -0.038 0.000 0.814 111 E CB -1.423 28.257 29.700 -0.033 0.000 1.400 111 E HN 0.727 nan 8.360 nan 0.000 0.423 112 A N 0.172 122.977 122.820 -0.025 0.000 2.322 112 A HA 0.691 5.011 4.320 0.000 0.000 0.269 112 A C 0.528 178.113 177.584 0.001 0.000 1.094 112 A CA 0.000 52.030 52.037 -0.013 0.000 0.807 112 A CB 0.762 19.751 19.000 -0.018 0.000 1.047 112 A HN 0.557 nan 8.150 nan 0.000 0.487 113 V N -1.633 118.287 119.914 0.009 0.000 3.074 113 V HA 0.730 4.850 4.120 0.000 0.000 0.314 113 V C -2.956 173.143 176.094 0.008 0.000 1.117 113 V CA -2.688 59.626 62.300 0.023 0.000 1.014 113 V CB 1.252 33.088 31.823 0.022 0.000 1.057 113 V HN 0.684 nan 8.190 nan 0.000 0.438 114 P HA 0.138 nan 4.420 nan 0.000 0.272 114 P C 0.120 177.372 177.300 -0.078 0.000 1.254 114 P CA 0.155 63.205 63.100 -0.082 0.000 0.795 114 P CB 0.126 31.707 31.700 -0.197 0.000 1.022 115 T N -0.378 114.105 114.554 -0.119 0.000 2.946 115 T HA -0.006 4.344 4.350 0.000 0.000 0.311 115 T C 1.480 176.130 174.700 -0.085 0.000 1.063 115 T CA 0.651 62.701 62.100 -0.084 0.000 1.139 115 T CB -0.277 68.513 68.868 -0.130 0.000 0.994 115 T HN 0.466 nan 8.240 nan 0.000 0.547 116 S N 2.976 118.665 115.700 -0.019 0.000 2.571 116 S HA -0.042 4.428 4.470 0.000 0.000 0.245 116 S C 1.088 175.679 174.600 -0.015 0.000 0.976 116 S CA 0.678 58.873 58.200 -0.008 0.000 0.954 116 S CB -0.130 63.085 63.200 0.025 0.000 0.756 116 S HN 0.800 nan 8.310 nan 0.000 0.535 117 E N 0.355 120.537 120.200 -0.031 0.000 2.465 117 E HA 0.217 4.567 4.350 0.000 0.000 0.195 117 E C 1.314 177.857 176.600 -0.095 0.000 1.028 117 E CA -0.212 56.197 56.400 0.016 0.000 0.899 117 E CB 0.014 29.815 29.700 0.169 0.000 1.032 117 E HN 0.414 nan 8.360 nan 0.000 0.468 118 L N 1.934 122.984 121.223 -0.288 0.000 2.137 118 L HA -0.132 4.208 4.340 0.000 0.000 0.213 118 L C -0.955 175.645 176.870 -0.449 0.000 1.085 118 L CA 2.114 56.602 54.840 -0.586 0.000 0.760 118 L CB -1.115 40.488 42.059 -0.761 0.000 0.893 118 L HN 0.028 nan 8.230 nan 0.000 0.434 119 P HA -0.134 nan 4.420 nan 0.000 0.214 119 P C 1.653 179.005 177.300 0.087 0.000 1.162 119 P CA 2.084 65.184 63.100 -0.000 0.000 0.879 119 P CB -0.171 31.540 31.700 0.017 0.000 0.786 120 A N -0.846 122.036 122.820 0.103 0.000 1.908 120 A HA -0.281 4.039 4.320 0.000 0.000 0.218 120 A C 2.175 179.877 177.584 0.195 0.000 1.181 120 A CA 1.674 53.786 52.037 0.124 0.000 0.627 120 A CB -1.886 17.204 19.000 0.150 0.000 0.818 120 A HN 0.263 nan 8.150 nan 0.000 0.445 121 H N -1.733 117.401 119.070 0.106 0.000 2.267 121 H HA -0.137 4.419 4.556 0.000 0.000 0.297 121 H C 2.109 177.641 175.328 0.340 0.000 1.080 121 H CA 1.965 58.119 56.048 0.177 0.000 1.278 121 H CB -0.428 29.374 29.762 0.067 0.000 1.365 121 H HN 0.628 nan 8.280 nan 0.000 0.489 122 F N 0.850 120.925 119.950 0.208 0.000 2.120 122 F HA -0.254 4.273 4.527 0.000 0.000 0.300 122 F C 2.792 178.671 175.800 0.133 0.000 1.095 122 F CA 0.169 58.226 58.000 0.094 0.000 1.249 122 F CB -0.178 38.791 39.000 -0.053 0.000 0.995 122 F HN 0.112 nan 8.300 nan 0.000 0.480 123 L N -0.721 120.677 121.223 0.292 0.000 2.042 123 L HA -0.261 4.079 4.340 0.000 0.000 0.210 123 L C 2.472 179.422 176.870 0.133 0.000 1.076 123 L CA 1.351 56.290 54.840 0.165 0.000 0.749 123 L CB -0.529 41.589 42.059 0.098 0.000 0.893 123 L HN 0.067 nan 8.230 nan 0.000 0.432 124 S N -1.966 113.805 115.700 0.119 0.000 2.406 124 S HA -0.127 4.343 4.470 0.000 0.000 0.228 124 S C 1.808 176.455 174.600 0.078 0.000 1.020 124 S CA 0.353 58.582 58.200 0.048 0.000 0.965 124 S CB -0.283 62.903 63.200 -0.024 0.000 0.798 124 S HN 0.442 nan 8.310 nan 0.000 0.488 125 H N 0.372 119.540 119.070 0.162 0.000 2.387 125 H HA -0.084 4.472 4.556 0.000 0.000 0.299 125 H C 2.388 177.800 175.328 0.140 0.000 1.099 125 H CA 1.315 57.480 56.048 0.195 0.000 1.315 125 H CB -0.470 29.484 29.762 0.319 0.000 1.380 125 H HN 0.401 nan 8.280 nan 0.000 0.513 126 C N 0.980 120.423 119.300 0.238 0.000 2.442 126 C HA -0.091 4.369 4.460 0.000 0.000 0.279 126 C C 2.702 177.753 174.990 0.101 0.000 1.237 126 C CA 0.629 59.733 59.018 0.144 0.000 1.722 126 C CB -0.418 27.388 27.740 0.110 0.000 2.056 126 C HN 0.569 nan 8.230 nan 0.000 0.469 127 E N 0.666 120.915 120.200 0.082 0.000 2.160 127 E HA -0.139 4.211 4.350 0.000 0.000 0.195 127 E C 2.309 178.941 176.600 0.053 0.000 0.991 127 E CA 0.980 57.412 56.400 0.053 0.000 0.810 127 E CB -0.398 29.323 29.700 0.035 0.000 0.742 127 E HN 0.542 nan 8.360 nan 0.000 0.466 128 R N 0.235 120.775 120.500 0.067 0.000 2.119 128 R HA 0.092 4.432 4.340 0.000 0.000 0.222 128 R C 2.465 178.812 176.300 0.078 0.000 1.088 128 R CA 0.297 56.435 56.100 0.062 0.000 0.984 128 R CB -0.555 29.776 30.300 0.052 0.000 0.884 128 R HN 0.276 nan 8.270 nan 0.000 0.447 129 I N 0.913 121.543 120.570 0.101 0.000 2.252 129 I HA -0.258 3.912 4.170 0.000 0.000 0.245 129 I C 2.119 178.272 176.117 0.060 0.000 1.102 129 I CA 1.334 62.687 61.300 0.089 0.000 1.385 129 I CB -0.150 37.909 38.000 0.097 0.000 1.064 129 I HN 0.113 nan 8.210 nan 0.000 0.414 130 K N 0.885 121.317 120.400 0.055 0.000 2.026 130 K HA -0.133 4.187 4.320 0.000 0.000 0.208 130 K C 2.212 178.832 176.600 0.033 0.000 1.048 130 K CA 1.589 57.900 56.287 0.040 0.000 0.929 130 K CB -0.277 32.245 32.500 0.036 0.000 0.713 130 K HN 0.284 nan 8.250 nan 0.000 0.439 131 A N 1.051 123.891 122.820 0.034 0.000 2.015 131 A HA -0.099 4.221 4.320 0.000 0.000 0.219 131 A C 1.906 179.507 177.584 0.029 0.000 1.163 131 A CA 1.838 53.891 52.037 0.026 0.000 0.646 131 A CB -0.410 18.604 19.000 0.022 0.000 0.806 131 A HN 0.456 nan 8.150 nan 0.000 0.448 132 T N -4.500 110.077 114.554 0.037 0.000 3.182 132 T HA 0.190 4.541 4.350 0.000 0.000 0.277 132 T C 0.138 174.859 174.700 0.036 0.000 1.013 132 T CA 0.040 62.163 62.100 0.038 0.000 0.900 132 T CB -0.490 68.405 68.868 0.046 0.000 1.098 132 T HN 0.354 nan 8.240 nan 0.000 0.543 133 N N 1.763 120.483 118.700 0.033 0.000 2.705 133 N HA -0.200 4.540 4.740 0.000 0.000 0.255 133 N C 1.163 176.692 175.510 0.031 0.000 1.008 133 N CA 1.294 54.361 53.050 0.029 0.000 0.742 133 N CB -1.629 36.872 38.487 0.023 0.000 0.906 133 N HN 1.135 nan 8.380 nan 0.000 0.541 134 G N -1.193 107.630 108.800 0.039 0.000 2.184 134 G HA2 -0.385 3.575 3.960 0.000 0.000 0.264 134 G HA3 -0.385 3.575 3.960 0.000 0.000 0.264 134 G C 1.150 176.077 174.900 0.045 0.000 0.975 134 G CA 0.918 46.042 45.100 0.040 0.000 0.642 134 G HN 0.428 nan 8.290 nan 0.000 0.536 135 K N 0.395 120.824 120.400 0.048 0.000 1.991 135 K HA 0.014 4.334 4.320 0.000 0.000 0.207 135 K C 0.701 177.343 176.600 0.069 0.000 1.045 135 K CA 0.869 57.186 56.287 0.050 0.000 0.937 135 K CB -0.412 32.115 32.500 0.045 0.000 0.720 135 K HN 0.410 nan 8.250 nan 0.000 0.438 136 D N 0.987 121.434 120.400 0.079 0.000 2.458 136 D HA 0.002 4.642 4.640 0.000 0.000 0.243 136 D C 0.731 177.122 176.300 0.151 0.000 1.146 136 D CA 0.591 54.652 54.000 0.101 0.000 0.877 136 D CB 0.619 41.470 40.800 0.085 0.000 1.176 136 D HN 0.053 nan 8.370 nan 0.000 0.461 137 R N 0.525 121.131 120.500 0.177 0.000 2.541 137 R HA 0.219 4.559 4.340 0.000 0.000 0.332 137 R C -0.744 175.781 176.300 0.375 0.000 0.951 137 R CA -0.128 56.121 56.100 0.248 0.000 1.136 137 R CB 1.067 31.456 30.300 0.149 0.000 1.449 137 R HN 0.143 nan 8.270 nan 0.000 0.531 138 V N 1.921 121.994 119.914 0.265 0.000 2.709 138 V HA 0.454 4.574 4.120 0.000 0.000 0.308 138 V C -0.798 175.315 176.094 0.031 0.000 1.062 138 V CA -0.844 61.597 62.300 0.235 0.000 0.901 138 V CB 2.750 34.684 31.823 0.184 0.000 1.003 138 V HN 0.017 nan 8.190 nan 0.000 0.425 139 I N 4.877 125.432 120.570 -0.026 0.000 2.418 139 I HA 0.539 4.709 4.170 0.000 0.000 0.287 139 I C -0.408 175.590 176.117 -0.198 0.000 1.008 139 I CA -0.381 60.774 61.300 -0.241 0.000 1.104 139 I CB 1.647 39.342 38.000 -0.509 0.000 1.264 139 I HN 0.660 nan 8.210 nan 0.000 0.438 140 M N 6.519 125.943 119.600 -0.294 0.000 2.326 140 M HA 0.399 4.879 4.480 0.000 0.000 0.306 140 M C -1.755 174.199 176.300 -0.577 0.000 1.054 140 M CA -0.574 54.576 55.300 -0.250 0.000 0.922 140 M CB 2.125 34.693 32.600 -0.054 0.000 1.632 140 M HN 0.641 nan 8.290 nan 0.000 0.436 141 H N 4.714 123.395 119.070 -0.648 0.000 2.547 141 H HA 0.724 5.280 4.556 0.000 0.000 0.342 141 H C -1.561 173.540 175.328 -0.378 0.000 1.048 141 H CA -0.644 54.907 56.048 -0.828 0.000 1.204 141 H CB 1.263 30.375 29.762 -1.084 0.000 1.493 141 H HN 0.917 nan 8.280 nan 0.000 0.511 142 C N 3.100 121.917 119.300 -0.805 0.000 3.288 142 C HA 0.426 4.886 4.460 0.000 0.000 0.318 142 C C -0.578 174.156 174.990 -0.428 0.000 1.356 142 C CA -0.976 57.645 59.018 -0.662 0.000 1.359 142 C CB 0.967 28.573 27.740 -0.223 0.000 1.688 142 C HN 1.040 nan 8.230 nan 0.000 0.467 143 H N 1.391 120.279 119.070 -0.304 0.000 2.745 143 H HA 0.481 5.037 4.556 0.000 0.000 0.235 143 H C 0.928 176.154 175.328 -0.171 0.000 1.815 143 H CA 0.063 56.029 56.048 -0.137 0.000 1.321 143 H CB 0.290 30.049 29.762 -0.005 0.000 1.716 143 H HN 0.936 nan 8.280 nan 0.000 0.546 144 A N 2.208 124.821 122.820 -0.345 0.000 2.513 144 A HA -0.038 4.282 4.320 0.000 0.000 0.274 144 A C 1.609 179.074 177.584 -0.197 0.000 1.115 144 A CA -0.100 51.523 52.037 -0.690 0.000 0.792 144 A CB -0.181 18.323 19.000 -0.826 0.000 1.053 144 A HN 0.693 nan 8.150 nan 0.000 0.515 145 T N 2.666 117.221 114.554 0.001 0.000 2.592 145 T HA -0.229 4.121 4.350 0.000 0.000 0.267 145 T C 1.797 176.541 174.700 0.073 0.000 1.060 145 T CA 2.186 64.343 62.100 0.094 0.000 1.167 145 T CB -0.326 68.635 68.868 0.155 0.000 0.863 145 T HN 0.792 nan 8.240 nan 0.000 0.431 146 N N 0.729 119.464 118.700 0.058 0.000 2.216 146 N HA 0.006 4.746 4.740 0.000 0.000 0.183 146 N C 1.790 177.356 175.510 0.093 0.000 1.017 146 N CA 0.608 53.700 53.050 0.071 0.000 0.861 146 N CB -0.340 38.182 38.487 0.059 0.000 0.986 146 N HN 0.149 nan 8.380 nan 0.000 0.428 147 L N 1.890 123.134 121.223 0.034 0.000 2.042 147 L HA -0.048 4.292 4.340 0.000 0.000 0.210 147 L C 2.224 179.177 176.870 0.139 0.000 1.076 147 L CA 1.077 55.958 54.840 0.068 0.000 0.749 147 L CB -0.995 41.007 42.059 -0.095 0.000 0.893 147 L HN 0.115 nan 8.230 nan 0.000 0.432 148 I N -0.952 119.688 120.570 0.117 0.000 2.127 148 I HA -0.341 3.829 4.170 0.000 0.000 0.241 148 I C 2.606 178.965 176.117 0.403 0.000 1.075 148 I CA 1.285 62.722 61.300 0.229 0.000 1.334 148 I CB -0.576 37.556 38.000 0.221 0.000 1.040 148 I HN 0.231 nan 8.210 nan 0.000 0.405 149 A N 1.131 124.126 122.820 0.292 0.000 1.873 149 A HA -0.228 4.092 4.320 0.000 0.000 0.218 149 A C 2.306 180.124 177.584 0.390 0.000 1.193 149 A CA 1.711 53.914 52.037 0.276 0.000 0.629 149 A CB -1.147 17.931 19.000 0.130 0.000 0.826 149 A HN 0.425 nan 8.150 nan 0.000 0.447 150 L N 0.142 121.557 121.223 0.320 0.000 2.189 150 L HA -0.192 4.148 4.340 0.000 0.000 0.214 150 L C 2.759 179.858 176.870 0.382 0.000 1.097 150 L CA 1.758 56.780 54.840 0.303 0.000 0.764 150 L CB -0.907 41.302 42.059 0.249 0.000 0.900 150 L HN 0.726 nan 8.230 nan 0.000 0.436 151 T N -4.668 110.158 114.554 0.453 0.000 3.113 151 T HA -0.145 4.205 4.350 0.000 0.000 0.263 151 T C 1.254 176.102 174.700 0.245 0.000 1.143 151 T CA 0.687 62.956 62.100 0.282 0.000 1.090 151 T CB -0.298 68.506 68.868 -0.107 0.000 0.922 151 T HN 0.292 nan 8.240 nan 0.000 0.521 152 Y N -0.157 120.345 120.300 0.338 0.000 2.458 152 Y HA 0.458 5.008 4.550 0.000 0.000 0.254 152 Y C 2.165 178.171 175.900 0.177 0.000 1.120 152 Y CA -0.459 57.848 58.100 0.346 0.000 1.282 152 Y CB 0.565 39.169 38.460 0.240 0.000 1.109 152 Y HN 0.147 nan 8.280 nan 0.000 0.526 153 V N -1.004 119.079 119.914 0.283 0.000 3.151 153 V HA 0.116 4.236 4.120 0.000 0.000 0.241 153 V C 0.624 176.719 176.094 0.001 0.000 1.173 153 V CA 0.234 62.600 62.300 0.111 0.000 1.154 153 V CB 0.246 32.115 31.823 0.076 0.000 0.898 153 V HN -0.011 nan 8.190 nan 0.000 0.473 154 L N 0.391 121.609 121.223 -0.008 0.000 2.416 154 L HA 0.420 4.760 4.340 0.000 0.000 0.262 154 L C 0.425 177.303 176.870 0.013 0.000 1.093 154 L CA -0.320 54.451 54.840 -0.115 0.000 0.801 154 L CB 0.984 42.792 42.059 -0.419 0.000 1.191 154 L HN 0.170 nan 8.230 nan 0.000 0.459 155 E N 0.919 121.114 120.200 -0.008 0.000 2.366 155 E HA -0.019 4.331 4.350 0.000 0.000 0.266 155 E C -0.216 176.469 176.600 0.142 0.000 1.015 155 E CA 0.006 56.435 56.400 0.047 0.000 0.906 155 E CB 0.326 30.034 29.700 0.014 0.000 0.979 155 E HN 0.458 nan 8.360 nan 0.000 0.443 156 N N 4.319 123.092 118.700 0.121 0.000 3.115 156 N HA -0.042 4.698 4.740 0.000 0.000 0.305 156 N C -1.065 174.469 175.510 0.040 0.000 1.305 156 N CA -0.020 53.090 53.050 0.099 0.000 1.154 156 N CB 0.091 38.569 38.487 -0.015 0.000 1.454 156 N HN 0.377 nan 8.380 nan 0.000 0.551 157 D N -1.005 119.444 120.400 0.080 0.000 2.425 157 D HA 0.157 4.797 4.640 0.000 0.000 0.240 157 D C 1.043 177.354 176.300 0.019 0.000 1.080 157 D CA -0.569 53.446 54.000 0.025 0.000 0.836 157 D CB 1.103 41.916 40.800 0.021 0.000 1.125 157 D HN -0.120 nan 8.370 nan 0.000 0.525 158 T N 2.538 117.061 114.554 -0.052 0.000 2.635 158 T HA -0.344 4.006 4.350 0.000 0.000 0.265 158 T C 1.795 176.460 174.700 -0.058 0.000 1.058 158 T CA 2.196 64.234 62.100 -0.102 0.000 1.162 158 T CB -0.366 68.424 68.868 -0.129 0.000 0.859 158 T HN 0.633 nan 8.240 nan 0.000 0.449 159 A N 0.515 123.315 122.820 -0.033 0.000 1.845 159 A HA -0.047 4.273 4.320 0.000 0.000 0.215 159 A C 2.639 180.181 177.584 -0.071 0.000 1.195 159 A CA 1.823 53.827 52.037 -0.056 0.000 0.616 159 A CB -1.029 17.959 19.000 -0.020 0.000 0.832 159 A HN 0.372 nan 8.150 nan 0.000 0.443 160 V N -1.358 118.543 119.914 -0.022 0.000 2.287 160 V HA -0.248 3.872 4.120 0.000 0.000 0.248 160 V C 2.309 178.385 176.094 -0.030 0.000 1.053 160 V CA 2.221 64.504 62.300 -0.027 0.000 1.027 160 V CB -1.007 30.807 31.823 -0.014 0.000 0.646 160 V HN 0.535 nan 8.190 nan 0.000 0.447 161 F N 1.153 121.040 119.950 -0.105 0.000 2.095 161 F HA -0.212 4.315 4.527 0.000 0.000 0.298 161 F C 2.603 178.309 175.800 -0.156 0.000 1.104 161 F CA 2.282 60.222 58.000 -0.099 0.000 1.232 161 F CB -0.728 38.206 39.000 -0.110 0.000 0.987 161 F HN 0.081 nan 8.300 nan 0.000 0.475 162 T N -0.322 114.229 114.554 -0.005 0.000 2.665 162 T HA -0.288 4.062 4.350 0.000 0.000 0.268 162 T C 1.994 176.338 174.700 -0.594 0.000 1.035 162 T CA 1.830 63.733 62.100 -0.330 0.000 1.151 162 T CB -0.311 68.248 68.868 -0.514 0.000 0.862 162 T HN 0.056 nan 8.240 nan 0.000 0.438 163 R N 0.998 121.253 120.500 -0.407 0.000 2.096 163 R HA -0.031 4.309 4.340 0.000 0.000 0.235 163 R C 2.424 178.704 176.300 -0.034 0.000 1.127 163 R CA 1.355 57.327 56.100 -0.213 0.000 0.968 163 R CB -0.532 29.726 30.300 -0.070 0.000 0.861 163 R HN 0.235 nan 8.270 nan 0.000 0.440 164 Q N 0.401 120.168 119.800 -0.054 0.000 2.050 164 Q HA -0.085 4.255 4.340 0.000 0.000 0.202 164 Q C 2.213 178.242 176.000 0.048 0.000 0.980 164 Q CA 1.669 57.469 55.803 -0.006 0.000 0.840 164 Q CB -0.387 28.297 28.738 -0.089 0.000 0.898 164 Q HN 0.407 nan 8.270 nan 0.000 0.424 165 L N -1.119 120.146 121.223 0.070 0.000 2.127 165 L HA -0.204 4.136 4.340 0.000 0.000 0.211 165 L C 2.246 179.284 176.870 0.279 0.000 1.089 165 L CA 0.890 55.852 54.840 0.204 0.000 0.757 165 L CB -0.494 41.773 42.059 0.346 0.000 0.899 165 L HN 0.303 nan 8.230 nan 0.000 0.434 166 W N 0.744 122.081 121.300 0.062 0.000 2.381 166 W HA -0.111 4.549 4.660 0.000 0.000 0.301 166 W C 2.526 179.018 176.519 -0.044 0.000 1.205 166 W CA 0.631 57.940 57.345 -0.060 0.000 1.285 166 W CB -0.726 28.697 29.460 -0.062 0.000 1.133 166 W HN 0.233 nan 8.180 nan 0.000 0.521 167 E N -0.895 119.444 120.200 0.231 0.000 2.150 167 E HA -0.097 4.253 4.350 0.000 0.000 0.193 167 E C 2.312 178.954 176.600 0.071 0.000 0.985 167 E CA 1.127 57.601 56.400 0.123 0.000 0.814 167 E CB -0.637 29.124 29.700 0.102 0.000 0.752 167 E HN 0.194 nan 8.360 nan 0.000 0.466 168 G N -0.084 108.758 108.800 0.070 0.000 2.776 168 G HA2 -0.072 3.888 3.960 0.000 0.000 0.209 168 G HA3 -0.072 3.888 3.960 0.000 0.000 0.209 168 G C 0.121 175.040 174.900 0.032 0.000 1.145 168 G CA 0.182 45.298 45.100 0.027 0.000 0.791 168 G HN 0.034 nan 8.290 nan 0.000 0.530 169 S N -1.892 113.831 115.700 0.039 0.000 2.467 169 S HA 0.158 4.628 4.470 0.000 0.000 0.320 169 S C 0.837 175.421 174.600 -0.027 0.000 0.940 169 S CA -0.425 57.784 58.200 0.014 0.000 0.896 169 S CB 0.528 63.749 63.200 0.035 0.000 1.172 169 S HN 0.109 nan 8.310 nan 0.000 0.450 170 T N 2.600 117.126 114.554 -0.046 0.000 2.684 170 T HA -0.280 4.070 4.350 0.000 0.000 0.267 170 T C 1.939 176.527 174.700 -0.187 0.000 1.032 170 T CA 2.310 64.353 62.100 -0.096 0.000 1.155 170 T CB -0.337 68.487 68.868 -0.073 0.000 0.857 170 T HN 0.880 nan 8.240 nan 0.000 0.457 171 E N 0.460 120.557 120.200 -0.171 0.000 2.153 171 E HA -0.136 4.214 4.350 0.000 0.000 0.194 171 E C 2.301 178.710 176.600 -0.318 0.000 0.988 171 E CA 1.353 57.608 56.400 -0.242 0.000 0.811 171 E CB -0.961 28.656 29.700 -0.139 0.000 0.746 171 E HN 0.512 nan 8.360 nan 0.000 0.466 172 C N 1.631 120.757 119.300 -0.290 0.000 2.375 172 C HA -0.188 4.272 4.460 0.000 0.000 0.274 172 C C 2.553 176.994 174.990 -0.914 0.000 1.190 172 C CA 0.911 59.583 59.018 -0.577 0.000 1.775 172 C CB -1.231 26.339 27.740 -0.283 0.000 2.067 172 C HN 0.573 nan 8.230 nan 0.000 0.463 173 L N 0.968 121.686 121.223 -0.841 0.000 2.042 173 L HA -0.111 4.229 4.340 0.000 0.000 0.210 173 L C 2.355 178.782 176.870 -0.739 0.000 1.076 173 L CA 2.155 56.240 54.840 -1.258 0.000 0.749 173 L CB -0.984 40.376 42.059 -1.165 0.000 0.893 173 L HN 0.279 nan 8.230 nan 0.000 0.432 174 V N -0.877 118.697 119.914 -0.566 0.000 2.591 174 V HA -0.148 3.972 4.120 0.000 0.000 0.249 174 V C 2.657 178.606 176.094 -0.242 0.000 1.053 174 V CA 1.051 63.108 62.300 -0.406 0.000 1.068 174 V CB -0.026 31.446 31.823 -0.584 0.000 0.689 174 V HN 0.258 nan 8.190 nan 0.000 0.462 175 V N 0.110 119.881 119.914 -0.237 0.000 2.453 175 V HA -0.059 4.061 4.120 0.000 0.000 0.247 175 V C 1.065 177.265 176.094 0.176 0.000 1.048 175 V CA 1.546 63.839 62.300 -0.012 0.000 1.049 175 V CB -0.530 31.344 31.823 0.086 0.000 0.672 175 V HN 0.729 nan 8.190 nan 0.000 0.457 176 F N -1.023 118.976 119.950 0.081 0.000 2.646 176 F HA 0.535 5.062 4.527 0.000 0.000 0.336 176 F C -1.952 174.033 175.800 0.308 0.000 1.437 176 F CA -2.591 55.512 58.000 0.171 0.000 1.142 176 F CB 0.086 39.196 39.000 0.184 0.000 1.530 176 F HN -0.071 nan 8.300 nan 0.000 0.591 177 P HA -0.098 nan 4.420 nan 0.000 0.230 177 P C 0.164 177.711 177.300 0.411 0.000 1.158 177 P CA 1.075 64.278 63.100 0.172 0.000 0.769 177 P CB 0.415 32.102 31.700 -0.022 0.000 0.807 178 D N -0.211 120.408 120.400 0.365 0.000 2.339 178 D HA 0.196 4.837 4.640 0.000 0.000 0.217 178 D C 1.398 177.939 176.300 0.402 0.000 1.050 178 D CA 0.656 54.823 54.000 0.279 0.000 0.856 178 D CB 0.092 40.962 40.800 0.117 0.000 0.922 178 D HN 0.154 nan 8.370 nan 0.000 0.518 179 G N 0.573 109.709 108.800 0.560 0.000 2.796 179 G HA2 -0.211 3.749 3.960 0.000 0.000 0.226 179 G HA3 -0.211 3.749 3.960 0.000 0.000 0.226 179 G C -0.361 174.742 174.900 0.338 0.000 1.381 179 G CA -0.207 45.134 45.100 0.401 0.000 0.867 179 G HN 0.517 nan 8.290 nan 0.000 0.552 180 V N 0.354 120.272 119.914 0.006 0.000 2.495 180 V HA 0.877 4.998 4.120 0.000 0.000 0.298 180 V C 0.821 176.556 176.094 -0.598 0.000 1.031 180 V CA 0.658 62.802 62.300 -0.261 0.000 0.871 180 V CB 1.460 33.100 31.823 -0.305 0.000 0.988 180 V HN 2.295 nan 8.190 nan 0.000 0.432 181 G N 6.351 114.623 108.800 -0.880 0.000 2.415 181 G HA2 0.581 4.541 3.960 0.000 0.000 0.269 181 G HA3 0.581 4.541 3.960 0.000 0.000 0.269 181 G C -0.654 173.984 174.900 -0.436 0.000 1.209 181 G CA -0.551 44.068 45.100 -0.802 0.000 0.835 181 G HN 0.703 nan 8.290 nan 0.000 0.534 182 I N 2.169 122.537 120.570 -0.336 0.000 2.418 182 I HA 0.358 4.528 4.170 0.000 0.000 0.287 182 I C 0.070 176.073 176.117 -0.191 0.000 1.008 182 I CA -0.584 60.541 61.300 -0.291 0.000 1.104 182 I CB 1.302 39.118 38.000 -0.306 0.000 1.264 182 I HN 0.243 nan 8.210 nan 0.000 0.438 183 L N 6.954 128.080 121.223 -0.160 0.000 2.387 183 L HA 0.576 4.916 4.340 0.000 0.000 0.266 183 L C -2.045 174.730 176.870 -0.158 0.000 1.059 183 L CA -1.683 53.067 54.840 -0.150 0.000 0.801 183 L CB 1.542 43.494 42.059 -0.178 0.000 1.223 183 L HN 0.350 nan 8.230 nan 0.000 0.456 184 P HA -0.026 nan 4.420 nan 0.000 0.276 184 P C -0.977 176.279 177.300 -0.074 0.000 1.252 184 P CA -0.612 62.450 63.100 -0.064 0.000 0.802 184 P CB 0.593 32.280 31.700 -0.022 0.000 1.035 185 W N 2.986 124.206 121.300 -0.133 0.000 2.274 185 W HA 0.167 4.827 4.660 0.000 0.000 0.345 185 W C -0.548 175.892 176.519 -0.132 0.000 1.265 185 W CA 0.799 58.084 57.345 -0.100 0.000 1.293 185 W CB 0.125 29.656 29.460 0.117 0.000 1.175 185 W HN 0.220 nan 8.180 nan 0.000 0.577 186 M N 5.370 124.187 119.600 -1.305 0.000 2.465 186 M HA 0.145 4.625 4.480 0.000 0.000 0.284 186 M C -0.884 174.410 176.300 -1.676 0.000 1.212 186 M CA -1.176 53.416 55.300 -1.181 0.000 0.910 186 M CB 1.817 33.961 32.600 -0.760 0.000 1.725 186 M HN -0.022 nan 8.290 nan 0.000 0.477 187 V N 4.498 123.781 119.914 -1.051 0.000 2.557 187 V HA 0.073 4.193 4.120 0.000 0.000 0.301 187 V C -1.803 173.983 176.094 -0.513 0.000 1.026 187 V CA -0.536 61.403 62.300 -0.602 0.000 1.137 187 V CB -0.359 31.358 31.823 -0.178 0.000 0.917 187 V HN 0.581 nan 8.190 nan 0.000 0.484 188 P HA 0.216 nan 4.420 nan 0.000 0.272 188 P C 0.839 178.060 177.300 -0.132 0.000 1.223 188 P CA 0.849 63.801 63.100 -0.246 0.000 0.784 188 P CB 1.089 32.811 31.700 0.037 0.000 0.923 189 G N 1.065 109.803 108.800 -0.105 0.000 2.179 189 G HA2 -0.219 3.741 3.960 0.000 0.000 0.260 189 G HA3 -0.219 3.741 3.960 0.000 0.000 0.260 189 G C 0.327 175.183 174.900 -0.074 0.000 0.977 189 G CA 0.543 45.620 45.100 -0.039 0.000 0.641 189 G HN 0.932 nan 8.290 nan 0.000 0.533 190 T N -1.807 112.663 114.554 -0.140 0.000 2.909 190 T HA 0.550 4.900 4.350 0.000 0.000 0.286 190 T C 0.944 175.568 174.700 -0.127 0.000 1.002 190 T CA 0.321 62.346 62.100 -0.124 0.000 1.074 190 T CB 1.603 70.381 68.868 -0.149 0.000 0.984 190 T HN -0.075 nan 8.240 nan 0.000 0.495 191 D N 1.673 122.021 120.400 -0.086 0.000 2.228 191 D HA -0.067 4.573 4.640 0.000 0.000 0.203 191 D C 2.228 178.466 176.300 -0.103 0.000 0.988 191 D CA 1.600 55.557 54.000 -0.073 0.000 0.864 191 D CB -0.582 40.191 40.800 -0.046 0.000 0.928 191 D HN 0.773 nan 8.370 nan 0.000 0.469 192 A N 0.647 123.390 122.820 -0.127 0.000 1.883 192 A HA -0.163 4.157 4.320 0.000 0.000 0.217 192 A C 2.286 179.743 177.584 -0.212 0.000 1.186 192 A CA 0.981 52.928 52.037 -0.150 0.000 0.624 192 A CB -0.781 18.126 19.000 -0.155 0.000 0.822 192 A HN 0.296 nan 8.150 nan 0.000 0.444 193 I N -0.717 119.675 120.570 -0.297 0.000 2.546 193 I HA -0.118 4.052 4.170 0.000 0.000 0.255 193 I C 2.330 178.259 176.117 -0.314 0.000 1.163 193 I CA 1.036 62.073 61.300 -0.438 0.000 1.457 193 I CB -0.255 37.323 38.000 -0.704 0.000 1.092 193 I HN 0.379 nan 8.210 nan 0.000 0.434 194 G N -0.336 108.344 108.800 -0.200 0.000 2.402 194 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 194 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 194 G C 1.447 176.282 174.900 -0.108 0.000 1.162 194 G CA 0.371 45.398 45.100 -0.122 0.000 0.777 194 G HN 0.313 nan 8.290 nan 0.000 0.539 195 Q N 0.419 120.158 119.800 -0.101 0.000 2.119 195 Q HA 0.188 4.528 4.340 0.000 0.000 0.201 195 Q C 2.837 178.783 176.000 -0.090 0.000 0.972 195 Q CA 1.549 57.306 55.803 -0.076 0.000 0.847 195 Q CB -0.413 28.286 28.738 -0.066 0.000 0.903 195 Q HN 0.440 nan 8.270 nan 0.000 0.433 196 A N -0.402 122.341 122.820 -0.129 0.000 1.873 196 A HA -0.172 4.148 4.320 0.000 0.000 0.215 196 A C 2.238 179.756 177.584 -0.110 0.000 1.186 196 A CA 1.880 53.841 52.037 -0.128 0.000 0.616 196 A CB -0.975 17.915 19.000 -0.184 0.000 0.823 196 A HN 0.380 nan 8.150 nan 0.000 0.442 197 T N 0.531 115.006 114.554 -0.133 0.000 2.684 197 T HA -0.084 4.266 4.350 0.000 0.000 0.267 197 T C 2.228 176.862 174.700 -0.110 0.000 1.036 197 T CA 1.809 63.832 62.100 -0.129 0.000 1.148 197 T CB -0.537 68.180 68.868 -0.252 0.000 0.863 197 T HN 0.601 nan 8.240 nan 0.000 0.436 198 A N 1.395 124.158 122.820 -0.095 0.000 1.940 198 A HA -0.166 4.154 4.320 0.000 0.000 0.219 198 A C 2.383 179.953 177.584 -0.024 0.000 1.176 198 A CA 1.273 53.281 52.037 -0.048 0.000 0.631 198 A CB -0.590 18.395 19.000 -0.026 0.000 0.814 198 A HN 0.326 nan 8.150 nan 0.000 0.446 199 Q N -0.297 119.485 119.800 -0.030 0.000 2.077 199 Q HA -0.188 4.152 4.340 0.000 0.000 0.206 199 Q C 1.913 177.919 176.000 0.010 0.000 0.989 199 Q CA 1.654 57.449 55.803 -0.013 0.000 0.853 199 Q CB -0.353 28.370 28.738 -0.024 0.000 0.907 199 Q HN 0.678 nan 8.270 nan 0.000 0.418 200 E N -0.335 119.872 120.200 0.012 0.000 2.152 200 E HA -0.058 4.292 4.350 0.000 0.000 0.192 200 E C 1.910 178.579 176.600 0.114 0.000 0.983 200 E CA 0.438 56.887 56.400 0.083 0.000 0.818 200 E CB -0.088 29.625 29.700 0.021 0.000 0.758 200 E HN 0.316 nan 8.360 nan 0.000 0.467 201 M N 0.553 120.175 119.600 0.036 0.000 2.279 201 M HA -0.125 4.355 4.480 0.000 0.000 0.264 201 M C 1.931 178.246 176.300 0.024 0.000 1.062 201 M CA 1.222 56.541 55.300 0.030 0.000 1.099 201 M CB -0.717 31.883 32.600 0.001 0.000 1.394 201 M HN 0.116 nan 8.290 nan 0.000 0.426 202 Q N -0.085 119.724 119.800 0.014 0.000 2.226 202 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 202 Q C 1.714 177.692 176.000 -0.035 0.000 0.975 202 Q CA 1.212 57.014 55.803 -0.002 0.000 0.866 202 Q CB 0.122 28.859 28.738 -0.002 0.000 0.915 202 Q HN 0.552 nan 8.270 nan 0.000 0.440 203 K N -1.230 119.129 120.400 -0.069 0.000 2.306 203 K HA 0.117 4.437 4.320 0.000 0.000 0.200 203 K C 0.017 176.370 176.600 -0.412 0.000 1.083 203 K CA 0.386 56.515 56.287 -0.264 0.000 0.959 203 K CB 0.526 32.798 32.500 -0.379 0.000 0.994 203 K HN 0.170 nan 8.250 nan 0.000 0.492 204 H N -0.784 118.290 119.070 0.007 0.000 2.670 204 H HA 0.176 4.732 4.556 0.000 0.000 0.361 204 H C 0.408 175.733 175.328 -0.005 0.000 1.169 204 H CA -0.658 55.397 56.048 0.010 0.000 1.198 204 H CB 1.851 31.602 29.762 -0.018 0.000 1.700 204 H HN -0.036 nan 8.280 nan 0.000 0.542 205 S N 0.788 116.563 115.700 0.126 0.000 2.556 205 S HA 0.188 4.658 4.470 0.000 0.000 0.216 205 S C 0.020 174.614 174.600 -0.011 0.000 0.970 205 S CA -0.093 58.138 58.200 0.052 0.000 0.912 205 S CB 0.225 63.462 63.200 0.062 0.000 0.790 205 S HN 0.238 nan 8.310 nan 0.000 0.504 206 L N 1.953 123.157 121.223 -0.032 0.000 2.409 206 L HA 0.680 5.020 4.340 0.000 0.000 0.272 206 L C -1.294 175.462 176.870 -0.190 0.000 0.980 206 L CA -0.720 54.018 54.840 -0.169 0.000 0.826 206 L CB 2.034 43.895 42.059 -0.329 0.000 1.268 206 L HN 0.079 nan 8.230 nan 0.000 0.407 207 V N 5.519 125.309 119.914 -0.207 0.000 2.656 207 V HA 0.540 4.660 4.120 0.000 0.000 0.307 207 V C -0.319 175.595 176.094 -0.300 0.000 1.051 207 V CA -0.683 61.474 62.300 -0.239 0.000 0.893 207 V CB 2.158 33.878 31.823 -0.172 0.000 0.999 207 V HN 0.538 nan 8.190 nan 0.000 0.426 208 L N 3.214 124.248 121.223 -0.315 0.000 2.325 208 L HA 0.537 4.877 4.340 0.000 0.000 0.278 208 L C -1.231 175.590 176.870 -0.081 0.000 1.023 208 L CA -0.399 54.254 54.840 -0.312 0.000 0.811 208 L CB 1.908 43.663 42.059 -0.506 0.000 1.249 208 L HN 0.587 nan 8.230 nan 0.000 0.431 209 W N 3.435 124.563 121.300 -0.287 0.000 2.322 209 W HA 0.388 5.048 4.660 0.000 0.000 0.321 209 W C -2.194 174.163 176.519 -0.271 0.000 0.991 209 W CA -3.224 53.942 57.345 -0.298 0.000 1.448 209 W CB 0.264 29.525 29.460 -0.333 0.000 1.239 209 W HN 0.158 nan 8.180 nan 0.000 0.399 210 P HA -0.161 nan 4.420 nan 0.000 0.263 210 P C 0.039 177.020 177.300 -0.531 0.000 1.162 210 P CA 0.969 63.638 63.100 -0.718 0.000 0.758 210 P CB 0.054 31.103 31.700 -1.085 0.000 0.773 211 F N -1.508 118.444 119.950 0.003 0.000 3.100 211 F HA -0.312 4.215 4.527 0.000 0.000 0.284 211 F C 1.092 177.066 175.800 0.290 0.000 0.875 211 F CA 1.090 59.135 58.000 0.074 0.000 1.039 211 F CB -2.290 36.681 39.000 -0.048 0.000 1.111 211 F HN 0.626 nan 8.300 nan 0.000 0.575 212 H N -1.710 117.486 119.070 0.209 0.000 2.460 212 H HA 0.568 5.124 4.556 0.000 0.000 0.140 212 H C 1.271 176.631 175.328 0.054 0.000 1.101 212 H CA 0.316 56.451 56.048 0.146 0.000 1.101 212 H CB 1.161 31.089 29.762 0.277 0.000 0.893 212 H HN 0.202 nan 8.280 nan 0.000 0.286 213 G N 0.789 109.776 108.800 0.312 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 -1.938 172.914 174.900 -0.078 0.000 1.221 213 G CA 0.129 45.318 45.100 0.148 0.000 0.900 213 G HN 0.387 nan 8.290 nan 0.000 0.483 214 V N -0.666 119.141 119.914 -0.177 0.000 3.001 214 V HA 0.903 5.023 4.120 0.000 0.000 0.314 214 V C -1.735 174.178 176.094 -0.302 0.000 1.099 214 V CA -1.024 61.095 62.300 -0.302 0.000 0.989 214 V CB 2.006 33.616 31.823 -0.355 0.000 1.040 214 V HN 0.717 nan 8.190 nan 0.000 0.434 215 F N 2.578 122.210 119.950 -0.530 0.000 2.518 215 F HA 0.853 5.380 4.527 0.000 0.000 0.323 215 F C 0.454 176.048 175.800 -0.343 0.000 1.129 215 F CA -0.008 57.699 58.000 -0.487 0.000 0.920 215 F CB 2.236 40.844 39.000 -0.654 0.000 1.160 215 F HN 0.702 nan 8.300 nan 0.000 0.440 216 G N 1.437 110.087 108.800 -0.249 0.000 2.563 216 G HA2 0.554 4.514 3.960 0.000 0.000 0.302 216 G HA3 0.554 4.514 3.960 0.000 0.000 0.302 216 G C -1.727 173.106 174.900 -0.111 0.000 1.301 216 G CA -0.756 44.248 45.100 -0.160 0.000 0.965 216 G HN 0.604 nan 8.290 nan 0.000 0.480 217 S N -0.900 114.767 115.700 -0.055 0.000 2.548 217 S HA 0.924 5.394 4.470 0.000 0.000 0.286 217 S C -0.004 174.605 174.600 0.016 0.000 1.098 217 S CA 0.129 58.312 58.200 -0.028 0.000 0.930 217 S CB 1.703 64.891 63.200 -0.021 0.000 1.070 217 S HN 1.720 nan 8.310 nan 0.000 0.480 218 G N 2.266 111.094 108.800 0.046 0.000 2.559 218 G HA2 0.519 4.479 3.960 0.000 0.000 0.291 218 G HA3 0.519 4.479 3.960 0.000 0.000 0.291 218 G C -2.852 172.103 174.900 0.091 0.000 1.424 218 G CA -0.863 44.279 45.100 0.071 0.000 0.786 218 G HN 0.410 nan 8.290 nan 0.000 0.485 219 P HA 0.083 nan 4.420 nan 0.000 0.221 219 P C 0.811 178.172 177.300 0.102 0.000 1.155 219 P CA 1.268 64.420 63.100 0.087 0.000 0.812 219 P CB 0.369 32.107 31.700 0.064 0.000 0.801 220 T N -4.334 110.285 114.554 0.107 0.000 2.901 220 T HA 0.365 4.715 4.350 0.000 0.000 0.293 220 T C 0.821 175.615 174.700 0.157 0.000 1.084 220 T CA -0.825 61.350 62.100 0.126 0.000 1.008 220 T CB 1.036 69.950 68.868 0.076 0.000 1.170 220 T HN -0.311 nan 8.240 nan 0.000 0.509 221 L N 1.028 122.365 121.223 0.189 0.000 1.990 221 L HA -0.028 4.312 4.340 0.000 0.000 0.213 221 L C 2.195 179.183 176.870 0.198 0.000 1.072 221 L CA 1.941 56.899 54.840 0.196 0.000 0.755 221 L CB -1.288 40.888 42.059 0.194 0.000 0.889 221 L HN 0.779 nan 8.230 nan 0.000 0.432 222 D N -0.898 119.594 120.400 0.153 0.000 2.144 222 D HA -0.155 4.485 4.640 0.000 0.000 0.199 222 D C 2.181 178.598 176.300 0.195 0.000 0.984 222 D CA 0.756 54.851 54.000 0.157 0.000 0.834 222 D CB 0.101 40.957 40.800 0.092 0.000 0.955 222 D HN 0.349 nan 8.370 nan 0.000 0.465 223 E N -0.015 120.276 120.200 0.151 0.000 2.072 223 E HA -0.088 4.262 4.350 0.000 0.000 0.191 223 E C 2.111 178.797 176.600 0.143 0.000 0.985 223 E CA 0.982 57.462 56.400 0.133 0.000 0.801 223 E CB -0.334 29.427 29.700 0.102 0.000 0.750 223 E HN 0.280 nan 8.360 nan 0.000 0.452 224 T N 1.052 115.697 114.554 0.152 0.000 2.821 224 T HA -0.106 4.244 4.350 0.000 0.000 0.267 224 T C 1.637 176.423 174.700 0.143 0.000 1.046 224 T CA 0.851 63.023 62.100 0.120 0.000 1.139 224 T CB -0.374 68.566 68.868 0.120 0.000 0.871 224 T HN 0.109 nan 8.240 nan 0.000 0.454 225 F N 1.991 121.999 119.950 0.097 0.000 2.113 225 F HA 0.093 4.620 4.527 0.000 0.000 0.297 225 F C 2.470 178.361 175.800 0.151 0.000 1.103 225 F CA 1.329 59.415 58.000 0.144 0.000 1.248 225 F CB -0.715 38.375 39.000 0.149 0.000 0.999 225 F HN 0.182 nan 8.300 nan 0.000 0.475 226 G N 0.369 109.360 108.800 0.319 0.000 2.448 226 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 226 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 226 G C 1.555 176.520 174.900 0.108 0.000 1.127 226 G CA 0.955 46.185 45.100 0.216 0.000 0.766 226 G HN 0.420 nan 8.290 nan 0.000 0.552 227 L N 0.831 122.098 121.223 0.075 0.000 1.976 227 L HA 0.033 4.373 4.340 0.000 0.000 0.209 227 L C 2.684 179.507 176.870 -0.078 0.000 1.071 227 L CA 1.546 56.407 54.840 0.036 0.000 0.746 227 L CB -0.608 41.456 42.059 0.008 0.000 0.890 227 L HN 0.256 nan 8.230 nan 0.000 0.432 228 I N -0.239 120.223 120.570 -0.179 0.000 2.179 228 I HA -0.284 3.886 4.170 0.000 0.000 0.242 228 I C 2.248 178.182 176.117 -0.306 0.000 1.088 228 I CA 1.666 62.764 61.300 -0.338 0.000 1.357 228 I CB -0.580 37.141 38.000 -0.465 0.000 1.051 228 I HN 0.367 nan 8.210 nan 0.000 0.409 229 D N 0.531 120.823 120.400 -0.180 0.000 2.149 229 D HA -0.167 4.473 4.640 0.000 0.000 0.198 229 D C 2.095 178.440 176.300 0.075 0.000 0.990 229 D CA 1.553 55.583 54.000 0.050 0.000 0.839 229 D CB 0.041 40.919 40.800 0.130 0.000 0.948 229 D HN 0.208 nan 8.370 nan 0.000 0.460 230 T N -0.494 114.109 114.554 0.083 0.000 2.737 230 T HA -0.044 4.306 4.350 0.000 0.000 0.265 230 T C 1.940 176.750 174.700 0.183 0.000 1.038 230 T CA 1.519 63.715 62.100 0.160 0.000 1.144 230 T CB -0.485 68.530 68.868 0.245 0.000 0.866 230 T HN 0.233 nan 8.240 nan 0.000 0.434 231 A N 1.568 124.446 122.820 0.096 0.000 1.902 231 A HA -0.137 4.183 4.320 0.000 0.000 0.217 231 A C 2.196 179.780 177.584 0.001 0.000 1.181 231 A CA 2.042 54.094 52.037 0.025 0.000 0.623 231 A CB -0.619 18.183 19.000 -0.330 0.000 0.818 231 A HN 0.475 nan 8.150 nan 0.000 0.443 232 E N 0.151 120.295 120.200 -0.094 0.000 2.150 232 E HA -0.191 4.159 4.350 0.000 0.000 0.193 232 E C 1.879 178.505 176.600 0.044 0.000 0.985 232 E CA 1.714 58.062 56.400 -0.086 0.000 0.814 232 E CB -0.142 29.413 29.700 -0.242 0.000 0.752 232 E HN 0.450 nan 8.360 nan 0.000 0.466 233 K N -0.033 120.416 120.400 0.083 0.000 2.062 233 K HA 0.017 4.337 4.320 0.000 0.000 0.205 233 K C 2.207 178.850 176.600 0.071 0.000 1.051 233 K CA 1.600 57.943 56.287 0.093 0.000 0.941 233 K CB -0.934 31.627 32.500 0.102 0.000 0.719 233 K HN 0.088 nan 8.250 nan 0.000 0.440 234 S N -0.379 115.376 115.700 0.091 0.000 2.368 234 S HA -0.086 4.384 4.470 0.000 0.000 0.225 234 S C 1.953 176.576 174.600 0.037 0.000 1.030 234 S CA 1.345 59.594 58.200 0.081 0.000 0.999 234 S CB -0.552 62.744 63.200 0.160 0.000 0.844 234 S HN 0.449 nan 8.310 nan 0.000 0.459 235 A N 0.905 123.756 122.820 0.051 0.000 1.902 235 A HA -0.162 4.158 4.320 0.000 0.000 0.217 235 A C 2.159 179.741 177.584 -0.002 0.000 1.181 235 A CA 1.839 53.895 52.037 0.031 0.000 0.623 235 A CB -0.944 18.091 19.000 0.057 0.000 0.818 235 A HN 0.754 nan 8.150 nan 0.000 0.443 236 Q N -0.233 119.578 119.800 0.019 0.000 2.124 236 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 236 Q C 1.873 177.858 176.000 -0.026 0.000 0.977 236 Q CA 1.889 57.701 55.803 0.014 0.000 0.850 236 Q CB -0.204 28.562 28.738 0.046 0.000 0.901 236 Q HN 0.398 nan 8.270 nan 0.000 0.429 237 V N 1.088 120.980 119.914 -0.035 0.000 2.270 237 V HA -0.279 3.841 4.120 0.000 0.000 0.245 237 V C 2.403 178.403 176.094 -0.157 0.000 1.043 237 V CA 1.582 63.842 62.300 -0.066 0.000 1.014 237 V CB -0.585 31.212 31.823 -0.044 0.000 0.645 237 V HN 0.409 nan 8.190 nan 0.000 0.447 238 L N -0.308 120.779 121.223 -0.227 0.000 2.013 238 L HA -0.214 4.126 4.340 0.000 0.000 0.212 238 L C 2.526 179.011 176.870 -0.643 0.000 1.073 238 L CA 1.437 55.953 54.840 -0.540 0.000 0.753 238 L CB -0.765 40.995 42.059 -0.500 0.000 0.890 238 L HN 0.208 nan 8.230 nan 0.000 0.432 239 V N -0.098 119.649 119.914 -0.278 0.000 2.332 239 V HA -0.334 3.786 4.120 0.000 0.000 0.248 239 V C 2.511 178.558 176.094 -0.079 0.000 1.055 239 V CA 1.905 64.142 62.300 -0.104 0.000 1.038 239 V CB -0.539 31.282 31.823 -0.005 0.000 0.651 239 V HN 0.442 nan 8.190 nan 0.000 0.450 240 K N -0.432 119.914 120.400 -0.090 0.000 2.002 240 K HA -0.134 4.186 4.320 0.000 0.000 0.209 240 K C 2.076 178.643 176.600 -0.056 0.000 1.048 240 K CA 1.537 57.794 56.287 -0.049 0.000 0.930 240 K CB -0.522 31.953 32.500 -0.042 0.000 0.714 240 K HN 0.320 nan 8.250 nan 0.000 0.438 241 V N 0.995 120.832 119.914 -0.129 0.000 2.282 241 V HA -0.301 3.819 4.120 0.000 0.000 0.249 241 V C 2.056 178.158 176.094 0.014 0.000 1.057 241 V CA 1.831 64.071 62.300 -0.100 0.000 1.032 241 V CB -0.720 30.990 31.823 -0.188 0.000 0.645 241 V HN 0.335 nan 8.190 nan 0.000 0.447 242 Y N 0.017 120.316 120.300 -0.002 0.000 2.293 242 Y HA -0.184 4.366 4.550 0.000 0.000 0.291 242 Y C 2.765 178.664 175.900 -0.001 0.000 1.137 242 Y CA 0.787 58.883 58.100 -0.005 0.000 1.202 242 Y CB -0.202 38.252 38.460 -0.010 0.000 0.990 242 Y HN 0.222 nan 8.280 nan 0.000 0.537 243 S N -0.017 115.766 115.700 0.138 0.000 2.481 243 S HA -0.094 4.376 4.470 0.000 0.000 0.231 243 S C 1.437 176.071 174.600 0.057 0.000 0.996 243 S CA 0.934 59.182 58.200 0.081 0.000 0.942 243 S CB -0.180 63.049 63.200 0.049 0.000 0.768 243 S HN 0.430 nan 8.310 nan 0.000 0.520 244 M N 0.351 119.984 119.600 0.055 0.000 2.453 244 M HA 0.258 4.738 4.480 0.000 0.000 0.239 244 M C 1.286 177.614 176.300 0.047 0.000 1.151 244 M CA 0.191 55.514 55.300 0.039 0.000 0.989 244 M CB 0.542 33.157 32.600 0.025 0.000 1.548 244 M HN 0.407 nan 8.290 nan 0.000 0.479 245 G N 0.313 109.152 108.800 0.065 0.000 2.179 245 G HA2 -0.024 3.936 3.960 0.000 0.000 0.220 245 G HA3 -0.024 3.936 3.960 0.000 0.000 0.220 245 G C 0.368 175.312 174.900 0.074 0.000 0.990 245 G CA -0.239 44.895 45.100 0.057 0.000 0.646 245 G HN 0.929 nan 8.290 nan 0.000 0.517 246 G N -0.965 107.912 108.800 0.127 0.000 2.603 246 G HA2 0.234 4.194 3.960 0.000 0.000 0.686 246 G HA3 0.234 4.194 3.960 0.000 0.000 0.686 246 G C -0.065 174.903 174.900 0.113 0.000 1.286 246 G CA -0.126 45.072 45.100 0.164 0.000 0.871 246 G HN 1.050 nan 8.290 nan 0.000 0.568 247 M N 0.761 120.433 119.600 0.120 0.000 2.217 247 M HA 0.276 4.756 4.480 0.000 0.000 0.354 247 M C 1.564 177.894 176.300 0.050 0.000 1.225 247 M CA 0.003 55.347 55.300 0.073 0.000 1.137 247 M CB 1.457 34.104 32.600 0.078 0.000 1.576 247 M HN 0.717 nan 8.290 nan 0.000 0.461 248 K N 1.980 122.401 120.400 0.036 0.000 2.202 248 K HA 0.023 4.343 4.320 0.000 0.000 0.201 248 K C 0.278 176.893 176.600 0.025 0.000 1.051 248 K CA 0.873 57.176 56.287 0.027 0.000 0.977 248 K CB 0.662 33.175 32.500 0.022 0.000 0.792 248 K HN 0.773 nan 8.250 nan 0.000 0.469 249 Q N -0.587 119.229 119.800 0.026 0.000 2.565 249 Q HA 0.352 4.692 4.340 0.000 0.000 0.294 249 Q C -0.928 175.089 176.000 0.027 0.000 1.005 249 Q CA -0.790 55.028 55.803 0.025 0.000 0.771 249 Q CB 1.978 30.727 28.738 0.019 0.000 1.486 249 Q HN 0.020 nan 8.270 nan 0.000 0.422 250 T N -1.123 113.448 114.554 0.028 0.000 2.653 250 T HA 0.505 4.855 4.350 0.000 0.000 0.306 250 T C -1.147 173.571 174.700 0.031 0.000 1.426 250 T CA -0.697 61.422 62.100 0.031 0.000 1.008 250 T CB 0.919 69.813 68.868 0.043 0.000 1.692 250 T HN 0.533 nan 8.240 nan 0.000 0.483 251 I N 3.446 124.038 120.570 0.036 0.000 2.452 251 I HA 0.265 4.435 4.170 0.000 0.000 0.287 251 I C 1.110 177.253 176.117 0.043 0.000 1.079 251 I CA -0.385 60.935 61.300 0.033 0.000 1.387 251 I CB 1.153 39.172 38.000 0.031 0.000 1.404 251 I HN 0.682 nan 8.210 nan 0.000 0.522 252 S N 6.368 122.088 115.700 0.034 0.000 2.579 252 S HA 0.132 4.602 4.470 0.000 0.000 0.275 252 S C 1.255 175.882 174.600 0.045 0.000 1.345 252 S CA -0.563 57.659 58.200 0.037 0.000 1.031 252 S CB 1.363 64.579 63.200 0.027 0.000 0.892 252 S HN 0.792 nan 8.310 nan 0.000 0.529 253 R N 1.269 121.801 120.500 0.053 0.000 2.112 253 R HA -0.231 4.109 4.340 0.000 0.000 0.242 253 R C 2.056 178.385 176.300 0.049 0.000 1.137 253 R CA 2.259 58.398 56.100 0.066 0.000 0.944 253 R CB -0.681 29.655 30.300 0.061 0.000 0.857 253 R HN 0.896 nan 8.270 nan 0.000 0.435 254 E N 0.358 120.579 120.200 0.034 0.000 2.021 254 E HA -0.230 4.120 4.350 0.000 0.000 0.200 254 E C 1.858 178.466 176.600 0.014 0.000 1.015 254 E CA 2.251 58.665 56.400 0.023 0.000 0.824 254 E CB -0.056 29.655 29.700 0.019 0.000 0.762 254 E HN 0.441 nan 8.360 nan 0.000 0.454 255 E N -0.080 120.128 120.200 0.013 0.000 2.147 255 E HA -0.244 4.106 4.350 0.000 0.000 0.199 255 E C 2.174 178.766 176.600 -0.013 0.000 1.005 255 E CA 1.234 57.636 56.400 0.004 0.000 0.810 255 E CB -0.207 29.498 29.700 0.008 0.000 0.736 255 E HN 0.302 nan 8.360 nan 0.000 0.460 256 L N 0.385 121.599 121.223 -0.015 0.000 2.083 256 L HA -0.197 4.143 4.340 0.000 0.000 0.209 256 L C 2.374 179.189 176.870 -0.092 0.000 1.083 256 L CA 0.887 55.684 54.840 -0.072 0.000 0.752 256 L CB -0.318 41.724 42.059 -0.029 0.000 0.899 256 L HN 0.192 nan 8.230 nan 0.000 0.433 257 I N -0.248 120.300 120.570 -0.037 0.000 2.252 257 I HA -0.251 3.919 4.170 0.000 0.000 0.245 257 I C 2.786 178.888 176.117 -0.025 0.000 1.102 257 I CA 1.089 62.371 61.300 -0.029 0.000 1.385 257 I CB -0.444 37.556 38.000 0.000 0.000 1.064 257 I HN 0.180 nan 8.210 nan 0.000 0.414 258 A N 0.641 123.453 122.820 -0.013 0.000 1.972 258 A HA -0.214 4.106 4.320 0.000 0.000 0.219 258 A C 2.242 179.833 177.584 0.011 0.000 1.169 258 A CA 1.508 53.544 52.037 -0.003 0.000 0.635 258 A CB -0.684 18.317 19.000 0.001 0.000 0.810 258 A HN 0.392 nan 8.150 nan 0.000 0.446 259 L N -0.074 121.149 121.223 0.001 0.000 2.027 259 L HA 0.053 4.393 4.340 0.000 0.000 0.206 259 L C 2.411 179.322 176.870 0.068 0.000 1.074 259 L CA 2.269 57.134 54.840 0.042 0.000 0.745 259 L CB -1.094 40.923 42.059 -0.069 0.000 0.898 259 L HN 0.280 nan 8.230 nan 0.000 0.433 260 G N -0.711 108.058 108.800 -0.051 0.000 2.442 260 G HA2 -0.340 3.620 3.960 0.000 0.000 0.219 260 G HA3 -0.340 3.620 3.960 0.000 0.000 0.219 260 G C 1.718 176.629 174.900 0.018 0.000 1.141 260 G CA 0.977 46.042 45.100 -0.057 0.000 0.763 260 G HN 0.449 nan 8.290 nan 0.000 0.554 261 K N 0.356 120.761 120.400 0.009 0.000 2.001 261 K HA -0.118 4.202 4.320 0.000 0.000 0.208 261 K C 2.564 179.155 176.600 -0.015 0.000 1.048 261 K CA 1.296 57.582 56.287 -0.002 0.000 0.932 261 K CB -0.162 32.331 32.500 -0.012 0.000 0.715 261 K HN 0.145 nan 8.250 nan 0.000 0.437 262 R N 0.207 120.698 120.500 -0.015 0.000 2.170 262 R HA -0.135 4.205 4.340 0.000 0.000 0.242 262 R C 0.791 176.874 176.300 -0.362 0.000 1.145 262 R CA 1.664 57.672 56.100 -0.155 0.000 0.984 262 R CB -0.425 29.801 30.300 -0.123 0.000 0.869 262 R HN 0.248 nan 8.270 nan 0.000 0.455 263 F N -0.093 119.819 119.950 -0.062 0.000 2.708 263 F HA 0.401 4.928 4.527 0.000 0.000 0.300 263 F C 1.066 176.835 175.800 -0.052 0.000 1.118 263 F CA -0.134 57.831 58.000 -0.058 0.000 1.307 263 F CB 0.476 39.431 39.000 -0.075 0.000 0.986 263 F HN 0.196 nan 8.300 nan 0.000 0.522 264 G N 1.974 110.795 108.800 0.036 0.000 2.332 264 G HA2 -0.171 3.789 3.960 0.000 0.000 0.277 264 G HA3 -0.171 3.789 3.960 0.000 0.000 0.277 264 G C -0.439 174.484 174.900 0.039 0.000 0.884 264 G CA 0.551 45.663 45.100 0.019 0.000 1.251 264 G HN 0.314 nan 8.290 nan 0.000 0.462 265 V N 0.679 120.615 119.914 0.037 0.000 2.789 265 V HA 0.827 4.947 4.120 0.000 0.000 0.311 265 V C 0.293 176.380 176.094 -0.010 0.000 1.073 265 V CA -0.008 62.301 62.300 0.015 0.000 0.921 265 V CB 2.517 34.340 31.823 0.001 0.000 1.009 265 V HN 0.764 nan 8.190 nan 0.000 0.426 266 T N 7.282 121.836 114.554 -0.000 0.000 2.753 266 T HA 0.581 4.931 4.350 0.000 0.000 0.297 266 T C -2.637 172.074 174.700 0.018 0.000 0.981 266 T CA -1.574 60.530 62.100 0.005 0.000 0.956 266 T CB 1.119 69.999 68.868 0.021 0.000 0.936 266 T HN 0.516 nan 8.240 nan 0.000 0.463 267 P HA 0.191 nan 4.420 nan 0.000 0.271 267 P C -0.260 177.185 177.300 0.241 0.000 1.216 267 P CA -0.726 62.395 63.100 0.036 0.000 0.771 267 P CB 0.365 31.974 31.700 -0.151 0.000 0.864 268 L N 3.260 124.757 121.223 0.457 0.000 2.700 268 L HA -0.016 4.324 4.340 0.000 0.000 0.272 268 L C 1.461 178.500 176.870 0.282 0.000 1.176 268 L CA 0.490 55.529 54.840 0.331 0.000 0.961 268 L CB -0.470 41.779 42.059 0.316 0.000 1.249 268 L HN 0.548 nan 8.230 nan 0.000 0.487 269 A N 3.304 126.225 122.820 0.169 0.000 1.903 269 A HA -0.267 4.053 4.320 0.000 0.000 0.219 269 A C 2.263 179.918 177.584 0.117 0.000 1.191 269 A CA 2.308 54.423 52.037 0.130 0.000 0.638 269 A CB -1.041 18.010 19.000 0.085 0.000 0.823 269 A HN 0.992 nan 8.150 nan 0.000 0.451 270 S N 0.115 115.870 115.700 0.091 0.000 2.383 270 S HA 0.020 4.490 4.470 0.000 0.000 0.229 270 S C 1.941 176.570 174.600 0.049 0.000 1.030 270 S CA 1.313 59.550 58.200 0.061 0.000 1.002 270 S CB -0.731 62.496 63.200 0.046 0.000 0.829 270 S HN 1.085 nan 8.310 nan 0.000 0.467 271 A N 0.844 123.689 122.820 0.040 0.000 2.216 271 A HA 0.360 4.680 4.320 0.000 0.000 0.214 271 A C 1.783 179.431 177.584 0.106 0.000 1.160 271 A CA 0.630 52.647 52.037 -0.032 0.000 0.725 271 A CB -0.546 18.244 19.000 -0.349 0.000 0.784 271 A HN 0.596 nan 8.150 nan 0.000 0.472 272 L N -2.089 119.230 121.223 0.160 0.000 2.857 272 L HA 0.363 4.703 4.340 0.000 0.000 0.249 272 L C 1.515 178.444 176.870 0.099 0.000 1.172 272 L CA 0.347 55.286 54.840 0.165 0.000 0.980 272 L CB 0.214 42.390 42.059 0.195 0.000 1.299 272 L HN 0.384 nan 8.230 nan 0.000 0.535 273 A N -0.253 122.611 122.820 0.073 0.000 2.039 273 A HA 0.644 4.964 4.320 0.000 0.000 0.205 273 A C 0.497 178.105 177.584 0.039 0.000 2.297 273 A CA -0.028 52.040 52.037 0.051 0.000 1.472 273 A CB 0.481 19.507 19.000 0.044 0.000 1.030 273 A HN 0.041 nan 8.150 nan 0.000 0.511 274 L N 0.000 121.241 121.223 0.029 0.000 2.949 274 L HA 0.000 4.340 4.340 0.000 0.000 0.249 274 L CA 0.000 54.851 54.840 0.019 0.000 0.813 274 L CB 0.000 42.070 42.059 0.018 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502