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 2v29_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQNITQSWFV QGMIWATTDA WLKGWDERNG GNLTLRLDDA DIAPYHDNFH DATA SEQUENCE QQPRYIPLSQ PMPLLANTPF IVTGSGKFFR NVQLDPAANL GIVKVDSDGA DATA SEQUENCE GYHILWGLTN EAVPTSELPA HFLSHCERIK ATNGKDRVIM HCHATNLIAL DATA SEQUENCE TYVLENDTAV FTRQLWEGST ECLVVFPDGV GILPWMVPGT DEIGQATAQE DATA SEQUENCE MQKHSLVLWP FHGVFGSGPT LDETFGLIDT AEKSAQVLVK VYSMGGMKQT DATA SEQUENCE ISREELIALG KRFGVTPLAS ALAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.234 176.300 -0.110 0.000 1.140 1 M CA 0.000 55.236 55.300 -0.106 0.000 0.988 1 M CB 0.000 32.549 32.600 -0.085 0.000 1.302 2 Q N 2.626 122.402 119.800 -0.040 0.000 3.185 2 Q HA -0.122 4.218 4.340 0.000 0.000 0.034 2 Q C -1.110 174.938 176.000 0.080 0.000 1.683 2 Q CA 0.138 55.951 55.803 0.018 0.000 0.263 2 Q CB -0.097 28.666 28.738 0.042 0.000 0.583 2 Q HN 0.477 nan 8.270 nan 0.000 0.322 3 N N 3.366 122.080 118.700 0.023 0.000 2.454 3 N HA 0.019 4.759 4.740 0.000 0.000 0.254 3 N C 0.958 176.398 175.510 -0.116 0.000 1.228 3 N CA 0.675 53.715 53.050 -0.015 0.000 0.900 3 N CB 0.451 38.921 38.487 -0.028 0.000 1.089 3 N HN 0.647 nan 8.380 nan 0.000 0.449 4 I N 2.171 122.560 120.570 -0.302 0.000 2.614 4 I HA -0.217 3.953 4.170 0.000 0.000 0.258 4 I C 1.250 176.873 176.117 -0.824 0.000 1.189 4 I CA 0.937 61.716 61.300 -0.870 0.000 1.462 4 I CB 0.038 37.402 38.000 -1.059 0.000 1.092 4 I HN 0.536 nan 8.210 nan 0.000 0.442 5 T N 0.762 115.044 114.554 -0.453 0.000 2.897 5 T HA -0.152 4.198 4.350 0.000 0.000 0.271 5 T C 1.560 176.037 174.700 -0.371 0.000 1.084 5 T CA 1.013 62.920 62.100 -0.323 0.000 1.123 5 T CB -0.085 68.724 68.868 -0.099 0.000 0.865 5 T HN 0.403 nan 8.240 nan 0.000 0.496 6 Q N 0.980 120.565 119.800 -0.359 0.000 2.282 6 Q HA 0.200 4.540 4.340 0.000 0.000 0.206 6 Q C 1.207 177.003 176.000 -0.339 0.000 0.878 6 Q CA -0.055 55.583 55.803 -0.274 0.000 0.944 6 Q CB 0.136 28.794 28.738 -0.133 0.000 1.100 6 Q HN 0.621 nan 8.270 nan 0.000 0.509 7 S N 0.565 115.890 115.700 -0.624 0.000 2.584 7 S HA 0.021 4.491 4.470 0.000 0.000 0.270 7 S C 1.262 175.449 174.600 -0.688 0.000 1.346 7 S CA -0.649 57.075 58.200 -0.793 0.000 1.018 7 S CB 0.381 62.489 63.200 -1.820 0.000 0.899 7 S HN 0.543 nan 8.310 nan 0.000 0.542 8 W N 2.403 123.472 121.300 -0.385 0.000 2.342 8 W HA -0.192 4.468 4.660 0.000 0.000 0.297 8 W C 1.330 177.732 176.519 -0.195 0.000 1.213 8 W CA 1.163 58.402 57.345 -0.176 0.000 1.251 8 W CB -1.211 28.273 29.460 0.039 0.000 1.136 8 W HN 0.826 nan 8.180 nan 0.000 0.526 9 F N 0.391 119.702 119.950 -1.065 0.000 2.270 9 F HA 0.095 4.622 4.527 0.000 0.000 0.295 9 F C 2.239 177.702 175.800 -0.562 0.000 1.087 9 F CA 0.780 58.132 58.000 -1.080 0.000 1.365 9 F CB -1.602 36.421 39.000 -1.629 0.000 1.056 9 F HN -0.259 nan 8.300 nan 0.000 0.506 10 V N 0.799 120.200 119.914 -0.855 0.000 2.307 10 V HA -0.214 3.906 4.120 0.000 0.000 0.245 10 V C 2.629 178.426 176.094 -0.495 0.000 1.045 10 V CA 1.763 63.732 62.300 -0.552 0.000 1.024 10 V CB -0.753 30.679 31.823 -0.651 0.000 0.651 10 V HN 0.329 nan 8.190 nan 0.000 0.449 11 Q N 0.413 119.838 119.800 -0.625 0.000 2.096 11 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 11 Q C 2.411 177.873 176.000 -0.897 0.000 0.982 11 Q CA 2.059 57.323 55.803 -0.897 0.000 0.850 11 Q CB -0.994 27.117 28.738 -1.046 0.000 0.901 11 Q HN 0.683 nan 8.270 nan 0.000 0.422 12 G N 0.684 109.263 108.800 -0.370 0.000 2.421 12 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 12 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 12 G C 1.455 176.366 174.900 0.018 0.000 1.171 12 G CA 0.881 46.010 45.100 0.049 0.000 0.775 12 G HN 0.179 nan 8.290 nan 0.000 0.543 13 M N 0.241 119.797 119.600 -0.074 0.000 2.117 13 M HA 0.053 4.534 4.480 0.000 0.000 0.262 13 M C 2.659 178.893 176.300 -0.109 0.000 1.065 13 M CA 0.951 56.215 55.300 -0.059 0.000 1.114 13 M CB -0.924 31.639 32.600 -0.061 0.000 1.361 13 M HN 0.236 nan 8.290 nan 0.000 0.408 14 I N -1.148 119.300 120.570 -0.203 0.000 2.179 14 I HA -0.314 3.856 4.170 0.000 0.000 0.242 14 I C 2.346 178.428 176.117 -0.058 0.000 1.088 14 I CA 1.191 62.375 61.300 -0.195 0.000 1.357 14 I CB -0.415 37.393 38.000 -0.320 0.000 1.051 14 I HN 0.324 nan 8.210 nan 0.000 0.409 15 W N 0.859 122.131 121.300 -0.046 0.000 2.358 15 W HA -0.098 4.562 4.660 0.000 0.000 0.303 15 W C 2.806 179.271 176.519 -0.090 0.000 1.208 15 W CA 1.185 58.492 57.345 -0.064 0.000 1.274 15 W CB -1.221 28.197 29.460 -0.070 0.000 1.138 15 W HN 0.154 nan 8.180 nan 0.000 0.515 16 A N 0.652 123.567 122.820 0.159 0.000 1.873 16 A HA -0.204 4.116 4.320 0.000 0.000 0.215 16 A C 2.072 179.762 177.584 0.177 0.000 1.186 16 A CA 3.124 55.242 52.037 0.135 0.000 0.616 16 A CB -1.360 17.761 19.000 0.202 0.000 0.823 16 A HN 0.303 nan 8.150 nan 0.000 0.442 17 T N -3.184 111.357 114.554 -0.023 0.000 2.821 17 T HA -0.125 4.225 4.350 0.000 0.000 0.267 17 T C 1.807 176.602 174.700 0.158 0.000 1.046 17 T CA 2.050 64.018 62.100 -0.221 0.000 1.139 17 T CB -0.996 67.462 68.868 -0.684 0.000 0.871 17 T HN 0.313 nan 8.240 nan 0.000 0.454 18 T N 2.017 116.661 114.554 0.150 0.000 2.708 18 T HA -0.086 4.264 4.350 0.000 0.000 0.266 18 T C 1.713 176.576 174.700 0.271 0.000 1.037 18 T CA 1.528 63.776 62.100 0.246 0.000 1.146 18 T CB -0.607 68.379 68.868 0.197 0.000 0.865 18 T HN 0.407 nan 8.240 nan 0.000 0.435 19 D N 1.298 121.794 120.400 0.159 0.000 2.144 19 D HA 0.007 4.647 4.640 0.000 0.000 0.199 19 D C 2.310 178.698 176.300 0.146 0.000 0.984 19 D CA 1.167 55.199 54.000 0.054 0.000 0.834 19 D CB -0.463 40.190 40.800 -0.246 0.000 0.955 19 D HN 0.400 nan 8.370 nan 0.000 0.465 20 A N 1.022 124.081 122.820 0.399 0.000 1.898 20 A HA -0.156 4.164 4.320 0.000 0.000 0.216 20 A C 2.143 179.834 177.584 0.179 0.000 1.181 20 A CA 1.227 53.456 52.037 0.319 0.000 0.620 20 A CB -1.208 18.236 19.000 0.740 0.000 0.819 20 A HN 0.509 nan 8.150 nan 0.000 0.442 21 W N 0.961 122.387 121.300 0.210 0.000 2.333 21 W HA -0.219 4.441 4.660 0.000 0.000 0.316 21 W C 1.524 178.043 176.519 0.001 0.000 1.215 21 W CA 1.868 59.284 57.345 0.119 0.000 1.278 21 W CB -0.560 29.009 29.460 0.182 0.000 1.154 21 W HN 0.293 nan 8.180 nan 0.000 0.486 22 L N 1.244 122.326 121.223 -0.235 0.000 2.127 22 L HA -0.251 4.089 4.340 0.000 0.000 0.211 22 L C 2.621 179.247 176.870 -0.406 0.000 1.089 22 L CA 1.393 56.008 54.840 -0.374 0.000 0.757 22 L CB -0.798 41.186 42.059 -0.126 0.000 0.899 22 L HN -0.123 nan 8.230 nan 0.000 0.434 23 K N 0.117 120.228 120.400 -0.482 0.000 2.365 23 K HA 0.020 4.340 4.320 0.000 0.000 0.199 23 K C 1.286 177.579 176.600 -0.512 0.000 1.045 23 K CA 0.918 56.805 56.287 -0.666 0.000 0.962 23 K CB -0.041 31.534 32.500 -1.542 0.000 0.759 23 K HN 0.441 nan 8.250 nan 0.000 0.469 24 G N 0.780 109.326 108.800 -0.424 0.000 2.142 24 G HA2 -0.150 3.810 3.960 0.000 0.000 0.225 24 G HA3 -0.150 3.810 3.960 0.000 0.000 0.225 24 G C 0.074 175.028 174.900 0.089 0.000 1.015 24 G CA -0.068 44.901 45.100 -0.218 0.000 0.716 24 G HN 0.224 nan 8.290 nan 0.000 0.508 25 W N 0.525 121.792 121.300 -0.055 0.000 3.278 25 W HA 0.403 5.064 4.660 0.000 0.000 0.308 25 W C 0.397 176.839 176.519 -0.128 0.000 1.253 25 W CA -0.232 57.081 57.345 -0.052 0.000 1.759 25 W CB 0.266 29.689 29.460 -0.063 0.000 1.093 25 W HN 0.294 nan 8.180 nan 0.000 0.648 26 D N 1.530 121.991 120.400 0.102 0.000 2.945 26 D HA -0.028 4.612 4.640 0.000 0.000 0.340 26 D C 0.235 176.569 176.300 0.056 0.000 1.240 26 D CA 0.070 54.002 54.000 -0.113 0.000 0.749 26 D CB 0.892 41.513 40.800 -0.298 0.000 1.217 26 D HN 0.053 nan 8.370 nan 0.000 0.514 27 E N 1.379 121.612 120.200 0.054 0.000 2.481 27 E HA -0.027 4.323 4.350 0.000 0.000 0.263 27 E C 0.845 177.335 176.600 -0.183 0.000 0.992 27 E CA 0.047 56.483 56.400 0.059 0.000 0.938 27 E CB 1.748 31.488 29.700 0.068 0.000 0.933 27 E HN 0.290 nan 8.360 nan 0.000 0.453 28 R N 2.161 122.403 120.500 -0.430 0.000 3.772 28 R HA -0.319 4.021 4.340 0.000 0.000 0.480 28 R C 0.938 176.576 176.300 -1.103 0.000 0.241 28 R CA 2.293 57.727 56.100 -1.110 0.000 1.508 28 R CB -1.415 28.613 30.300 -0.453 0.000 0.956 28 R HN 0.919 nan 8.270 nan 0.000 0.583 29 N N 1.048 119.443 118.700 -0.508 0.000 2.268 29 N HA 0.088 4.828 4.740 0.000 0.000 0.204 29 N C 0.200 175.621 175.510 -0.149 0.000 1.124 29 N CA 0.700 53.677 53.050 -0.122 0.000 0.838 29 N CB 0.310 38.882 38.487 0.141 0.000 0.994 29 N HN 0.571 nan 8.380 nan 0.000 0.489 30 G N -0.207 108.422 108.800 -0.286 0.000 2.340 30 G HA2 0.442 4.402 3.960 0.000 0.000 0.245 30 G HA3 0.442 4.402 3.960 0.000 0.000 0.245 30 G C 0.515 174.922 174.900 -0.821 0.000 1.294 30 G CA 0.379 45.165 45.100 -0.523 0.000 0.896 30 G HN 0.591 nan 8.290 nan 0.000 0.522 31 G N 1.512 109.908 108.800 -0.674 0.000 2.663 31 G HA2 0.312 4.272 3.960 0.000 0.000 0.686 31 G HA3 0.312 4.272 3.960 0.000 0.000 0.686 31 G C -0.683 174.182 174.900 -0.058 0.000 1.246 31 G CA -0.224 44.504 45.100 -0.619 0.000 0.795 31 G HN 1.949 nan 8.290 nan 0.000 0.627 32 N N -1.504 117.387 118.700 0.317 0.000 2.859 32 N HA 0.763 5.504 4.740 0.000 0.000 0.250 32 N C -1.460 174.332 175.510 0.471 0.000 1.341 32 N CA -0.912 52.412 53.050 0.457 0.000 0.881 32 N CB 2.043 40.678 38.487 0.246 0.000 1.516 32 N HN 1.486 nan 8.380 nan 0.000 0.503 33 L N -0.078 121.319 121.223 0.290 0.000 2.526 33 L HA 0.827 5.167 4.340 0.000 0.000 0.263 33 L C -1.522 175.454 176.870 0.177 0.000 0.943 33 L CA 0.111 55.108 54.840 0.262 0.000 0.859 33 L CB 2.145 44.303 42.059 0.165 0.000 1.313 33 L HN 0.992 nan 8.230 nan 0.000 0.406 34 T N 2.492 117.229 114.554 0.305 0.000 2.916 34 T HA 0.734 5.084 4.350 0.000 0.000 0.298 34 T C -1.344 173.625 174.700 0.449 0.000 1.031 34 T CA -0.609 61.697 62.100 0.343 0.000 0.993 34 T CB 1.595 70.703 68.868 0.400 0.000 1.045 34 T HN 0.758 nan 8.240 nan 0.000 0.454 35 L N 1.935 123.382 121.223 0.374 0.000 2.376 35 L HA 0.660 5.000 4.340 0.000 0.000 0.275 35 L C -0.080 176.867 176.870 0.128 0.000 0.987 35 L CA -0.873 54.142 54.840 0.291 0.000 0.828 35 L CB 1.900 44.075 42.059 0.193 0.000 1.249 35 L HN 0.891 nan 8.230 nan 0.000 0.409 36 R N 4.899 125.370 120.500 -0.048 0.000 2.316 36 R HA 0.558 4.898 4.340 0.000 0.000 0.314 36 R C -1.176 174.912 176.300 -0.355 0.000 1.069 36 R CA -0.167 55.544 56.100 -0.649 0.000 0.959 36 R CB 0.311 30.279 30.300 -0.552 0.000 0.987 36 R HN 0.822 nan 8.270 nan 0.000 0.446 37 L N 2.418 123.366 121.223 -0.458 0.000 2.335 37 L HA 0.478 4.818 4.340 0.000 0.000 0.268 37 L C -0.298 176.426 176.870 -0.244 0.000 1.016 37 L CA -1.189 53.477 54.840 -0.290 0.000 0.805 37 L CB 1.526 43.321 42.059 -0.440 0.000 1.311 37 L HN 0.592 nan 8.230 nan 0.000 0.456 38 D N -0.718 119.601 120.400 -0.136 0.000 2.228 38 D HA 0.143 4.783 4.640 0.000 0.000 0.247 38 D C 0.200 176.450 176.300 -0.083 0.000 0.995 38 D CA -0.439 53.506 54.000 -0.091 0.000 0.903 38 D CB 1.649 42.436 40.800 -0.022 0.000 1.205 38 D HN 0.375 nan 8.370 nan 0.000 0.459 39 D N 1.029 121.394 120.400 -0.058 0.000 2.172 39 D HA -0.199 4.442 4.640 0.000 0.000 0.196 39 D C 1.716 178.025 176.300 0.015 0.000 0.999 39 D CA 1.437 55.424 54.000 -0.022 0.000 0.856 39 D CB -0.046 40.748 40.800 -0.010 0.000 0.934 39 D HN 0.472 nan 8.370 nan 0.000 0.453 40 A N 0.863 123.697 122.820 0.023 0.000 2.019 40 A HA -0.181 4.139 4.320 0.000 0.000 0.219 40 A C 1.777 179.433 177.584 0.119 0.000 1.164 40 A CA 1.507 53.580 52.037 0.059 0.000 0.644 40 A CB -0.232 18.799 19.000 0.052 0.000 0.805 40 A HN 0.079 nan 8.150 nan 0.000 0.449 41 D N 0.240 120.707 120.400 0.111 0.000 2.117 41 D HA -0.147 4.493 4.640 0.000 0.000 0.197 41 D C 1.878 178.311 176.300 0.222 0.000 0.987 41 D CA 1.921 56.023 54.000 0.170 0.000 0.829 41 D CB -0.274 40.457 40.800 -0.116 0.000 0.961 41 D HN 0.767 nan 8.370 nan 0.000 0.460 42 I N -2.387 118.254 120.570 0.119 0.000 3.462 42 I HA 0.264 4.434 4.170 0.000 0.000 0.290 42 I C 2.251 178.625 176.117 0.428 0.000 1.236 42 I CA 0.119 61.624 61.300 0.341 0.000 1.418 42 I CB -0.011 38.108 38.000 0.199 0.000 1.102 42 I HN -0.218 nan 8.210 nan 0.000 0.441 43 A N 2.738 125.701 122.820 0.238 0.000 1.903 43 A HA -0.104 4.216 4.320 0.000 0.000 0.219 43 A C 0.309 177.950 177.584 0.094 0.000 1.191 43 A CA 2.167 54.291 52.037 0.145 0.000 0.638 43 A CB -2.168 16.857 19.000 0.041 0.000 0.823 43 A HN 0.403 nan 8.150 nan 0.000 0.451 44 P HA -0.152 nan 4.420 nan 0.000 0.218 44 P C 0.305 177.399 177.300 -0.345 0.000 1.146 44 P CA 1.160 64.122 63.100 -0.229 0.000 0.813 44 P CB -0.188 31.214 31.700 -0.496 0.000 0.778 45 Y N -2.683 117.583 120.300 -0.055 0.000 2.524 45 Y HA 0.077 4.627 4.550 0.000 0.000 0.266 45 Y C 2.182 177.581 175.900 -0.836 0.000 1.180 45 Y CA -0.264 57.612 58.100 -0.372 0.000 1.244 45 Y CB -1.335 36.909 38.460 -0.360 0.000 1.125 45 Y HN 0.255 nan 8.280 nan 0.000 0.524 46 H N -1.636 117.151 119.070 -0.472 0.000 2.466 46 H HA -0.180 4.376 4.556 0.000 0.000 0.297 46 H C 0.861 175.790 175.328 -0.664 0.000 1.113 46 H CA 1.876 57.652 56.048 -0.453 0.000 1.273 46 H CB -0.104 29.636 29.762 -0.036 0.000 1.371 46 H HN 0.168 nan 8.280 nan 0.000 0.528 47 D N 0.265 120.089 120.400 -0.961 0.000 2.347 47 D HA -0.069 4.571 4.640 0.000 0.000 0.215 47 D C 0.802 176.764 176.300 -0.565 0.000 0.976 47 D CA 0.635 54.163 54.000 -0.786 0.000 0.884 47 D CB -0.217 40.304 40.800 -0.466 0.000 0.915 47 D HN 0.636 nan 8.370 nan 0.000 0.526 48 N N -0.326 118.018 118.700 -0.593 0.000 2.398 48 N HA -0.006 4.734 4.740 0.000 0.000 0.188 48 N C 0.132 175.655 175.510 0.020 0.000 1.122 48 N CA 0.169 53.063 53.050 -0.261 0.000 0.866 48 N CB 0.142 38.489 38.487 -0.233 0.000 0.970 48 N HN 0.051 nan 8.380 nan 0.000 0.462 49 F N -0.332 119.542 119.950 -0.127 0.000 2.647 49 F HA 0.228 4.755 4.527 0.000 0.000 0.300 49 F C 0.290 176.090 175.800 0.001 0.000 1.106 49 F CA -0.788 57.208 58.000 -0.006 0.000 1.313 49 F CB -0.472 38.543 39.000 0.025 0.000 1.007 49 F HN 0.073 nan 8.300 nan 0.000 0.536 50 H N 2.686 121.884 119.070 0.214 0.000 3.014 50 H HA 0.385 4.941 4.556 0.000 0.000 0.266 50 H C 0.217 175.613 175.328 0.113 0.000 1.455 50 H CA -0.022 56.105 56.048 0.132 0.000 1.402 50 H CB -0.256 29.545 29.762 0.066 0.000 1.626 50 H HN 0.428 nan 8.280 nan 0.000 0.520 51 Q N 0.487 120.426 119.800 0.231 0.000 2.626 51 Q HA 0.378 4.718 4.340 0.000 0.000 0.300 51 Q C -0.710 175.364 176.000 0.124 0.000 0.988 51 Q CA -1.129 54.763 55.803 0.149 0.000 0.761 51 Q CB 1.908 30.722 28.738 0.127 0.000 1.494 51 Q HN 0.304 nan 8.270 nan 0.000 0.439 52 Q N 1.555 121.408 119.800 0.089 0.000 2.364 52 Q HA 0.212 4.552 4.340 0.000 0.000 0.267 52 Q C -1.875 174.181 176.000 0.093 0.000 0.999 52 Q CA -1.569 54.280 55.803 0.076 0.000 0.886 52 Q CB 0.557 29.329 28.738 0.057 0.000 1.243 52 Q HN 0.420 nan 8.270 nan 0.000 0.415 53 P HA 0.000 nan 4.420 nan 0.000 0.267 53 P C -1.258 176.152 177.300 0.183 0.000 1.200 53 P CA 0.497 63.684 63.100 0.146 0.000 0.772 53 P CB 0.539 32.313 31.700 0.125 0.000 0.855 54 R N 1.996 122.641 120.500 0.243 0.000 2.435 54 R HA 0.381 4.721 4.340 0.000 0.000 0.308 54 R C -1.073 175.329 176.300 0.170 0.000 0.975 54 R CA -0.631 55.568 56.100 0.165 0.000 0.867 54 R CB 1.329 31.687 30.300 0.098 0.000 1.171 54 R HN 0.497 nan 8.270 nan 0.000 0.470 55 Y N 3.791 124.039 120.300 -0.086 0.000 2.393 55 Y HA 0.580 5.130 4.550 0.000 0.000 0.341 55 Y C -0.936 174.749 175.900 -0.360 0.000 0.988 55 Y CA -1.026 56.858 58.100 -0.361 0.000 1.078 55 Y CB 1.242 39.487 38.460 -0.358 0.000 1.203 55 Y HN 0.471 nan 8.280 nan 0.000 0.453 56 I N 8.670 128.440 120.570 -1.333 0.000 2.478 56 I HA 0.356 4.526 4.170 0.000 0.000 0.287 56 I C -2.570 172.732 176.117 -1.358 0.000 1.042 56 I CA -2.175 58.447 61.300 -1.130 0.000 1.067 56 I CB 2.339 39.755 38.000 -0.974 0.000 1.233 56 I HN 0.450 nan 8.210 nan 0.000 0.431 57 P HA 0.302 nan 4.420 nan 0.000 0.277 57 P C -0.950 176.225 177.300 -0.208 0.000 1.240 57 P CA -0.349 62.484 63.100 -0.445 0.000 0.798 57 P CB 1.209 32.835 31.700 -0.124 0.000 0.979 58 L N 1.713 122.904 121.223 -0.054 0.000 2.334 58 L HA 0.191 4.531 4.340 0.000 0.000 0.277 58 L C 2.052 178.946 176.870 0.039 0.000 1.075 58 L CA -0.268 54.606 54.840 0.058 0.000 0.804 58 L CB 1.084 43.231 42.059 0.146 0.000 1.174 58 L HN 0.444 nan 8.230 nan 0.000 0.438 59 S N 1.216 116.940 115.700 0.040 0.000 2.371 59 S HA -0.153 4.317 4.470 0.000 0.000 0.224 59 S C 0.745 175.368 174.600 0.038 0.000 1.029 59 S CA 0.383 58.601 58.200 0.029 0.000 0.978 59 S CB -0.092 63.120 63.200 0.021 0.000 0.833 59 S HN 0.710 nan 8.310 nan 0.000 0.466 60 Q N 2.653 122.485 119.800 0.052 0.000 2.340 60 Q HA 0.457 4.797 4.340 0.000 0.000 0.259 60 Q C -2.942 173.098 176.000 0.068 0.000 0.964 60 Q CA -2.734 53.101 55.803 0.054 0.000 0.900 60 Q CB 1.201 29.970 28.738 0.052 0.000 1.228 60 Q HN 0.180 nan 8.270 nan 0.000 0.449 61 P HA 0.047 nan 4.420 nan 0.000 0.269 61 P C -0.980 176.350 177.300 0.050 0.000 1.209 61 P CA 0.362 63.496 63.100 0.056 0.000 0.776 61 P CB 0.534 32.261 31.700 0.046 0.000 0.876 62 M N 3.852 123.474 119.600 0.037 0.000 1.960 62 M HA 0.230 4.710 4.480 0.000 0.000 0.271 62 M C -1.996 174.304 176.300 -0.000 0.000 0.862 62 M CA -1.552 53.757 55.300 0.016 0.000 0.854 62 M CB 2.287 34.887 32.600 0.000 0.000 1.575 62 M HN 0.180 nan 8.290 nan 0.000 0.375 63 P HA -0.098 nan 4.420 nan 0.000 0.223 63 P C 1.323 178.630 177.300 0.011 0.000 1.151 63 P CA 0.671 63.780 63.100 0.015 0.000 0.787 63 P CB 0.247 31.960 31.700 0.021 0.000 0.788 64 L N -0.952 120.280 121.223 0.014 0.000 2.191 64 L HA -0.057 4.283 4.340 0.000 0.000 0.212 64 L C 1.601 178.476 176.870 0.009 0.000 1.103 64 L CA 1.752 56.602 54.840 0.018 0.000 0.769 64 L CB -0.855 41.224 42.059 0.034 0.000 0.908 64 L HN -0.095 nan 8.230 nan 0.000 0.438 65 L N -0.315 120.899 121.223 -0.014 0.000 2.700 65 L HA 0.364 4.704 4.340 0.000 0.000 0.234 65 L C 0.983 177.835 176.870 -0.030 0.000 1.156 65 L CA -0.269 54.553 54.840 -0.031 0.000 0.946 65 L CB -0.615 41.371 42.059 -0.122 0.000 1.216 65 L HN 0.147 nan 8.230 nan 0.000 0.493 66 A N 0.837 123.650 122.820 -0.011 0.000 2.546 66 A HA 0.054 4.374 4.320 0.000 0.000 0.243 66 A C 0.959 178.549 177.584 0.010 0.000 1.063 66 A CA 0.194 52.236 52.037 0.009 0.000 0.757 66 A CB -0.150 18.861 19.000 0.017 0.000 0.991 66 A HN 0.648 nan 8.150 nan 0.000 0.503 67 N N 0.152 118.869 118.700 0.029 0.000 2.800 67 N HA -0.136 4.604 4.740 0.000 0.000 0.250 67 N C -0.312 175.195 175.510 -0.006 0.000 1.078 67 N CA 1.685 54.750 53.050 0.024 0.000 0.804 67 N CB -1.650 36.846 38.487 0.015 0.000 1.135 67 N HN 0.718 nan 8.380 nan 0.000 0.565 68 T N 2.332 116.878 114.554 -0.013 0.000 2.767 68 T HA 0.405 4.755 4.350 0.000 0.000 0.284 68 T C -2.224 172.432 174.700 -0.075 0.000 0.973 68 T CA -1.002 61.043 62.100 -0.092 0.000 0.996 68 T CB 2.569 71.361 68.868 -0.126 0.000 0.927 68 T HN 0.009 nan 8.240 nan 0.000 0.456 69 P HA 0.577 nan 4.420 nan 0.000 0.286 69 P C -1.240 175.855 177.300 -0.342 0.000 1.261 69 P CA -0.610 62.409 63.100 -0.134 0.000 0.821 69 P CB 0.794 32.393 31.700 -0.169 0.000 1.013 70 F N 0.843 120.728 119.950 -0.110 0.000 2.599 70 F HA 0.518 5.045 4.527 0.000 0.000 0.311 70 F C 0.227 175.980 175.800 -0.078 0.000 1.076 70 F CA -0.989 56.960 58.000 -0.086 0.000 0.937 70 F CB 1.962 40.958 39.000 -0.005 0.000 1.282 70 F HN 0.145 nan 8.300 nan 0.000 0.460 71 I N 3.857 124.499 120.570 0.120 0.000 2.377 71 I HA 0.757 4.927 4.170 0.000 0.000 0.293 71 I C -1.257 174.939 176.117 0.131 0.000 0.987 71 I CA -0.757 60.607 61.300 0.107 0.000 1.185 71 I CB 1.034 39.072 38.000 0.064 0.000 1.341 71 I HN 0.472 nan 8.210 nan 0.000 0.455 72 V N 2.636 122.603 119.914 0.089 0.000 3.007 72 V HA 0.681 4.801 4.120 0.000 0.000 0.311 72 V C -0.127 175.973 176.094 0.009 0.000 1.120 72 V CA -0.415 61.897 62.300 0.020 0.000 0.980 72 V CB 1.428 33.204 31.823 -0.078 0.000 1.033 72 V HN 0.799 nan 8.190 nan 0.000 0.429 73 T N 0.736 115.282 114.554 -0.013 0.000 2.904 73 T HA 0.707 5.057 4.350 0.000 0.000 0.290 73 T C 0.541 175.244 174.700 0.005 0.000 1.018 73 T CA 0.163 62.267 62.100 0.008 0.000 1.075 73 T CB 1.105 70.010 68.868 0.061 0.000 0.986 73 T HN 1.620 nan 8.240 nan 0.000 0.523 74 G N 0.392 109.208 108.800 0.028 0.000 2.476 74 G HA2 0.443 4.403 3.960 0.000 0.000 0.286 74 G HA3 0.443 4.403 3.960 0.000 0.000 0.286 74 G C -0.116 174.812 174.900 0.047 0.000 1.177 74 G CA -0.797 44.314 45.100 0.018 0.000 0.870 74 G HN 0.885 nan 8.290 nan 0.000 0.528 75 S N -0.549 115.169 115.700 0.031 0.000 2.533 75 S HA 0.418 4.888 4.470 0.000 0.000 0.282 75 S C 1.632 176.275 174.600 0.072 0.000 1.304 75 S CA 1.042 59.271 58.200 0.049 0.000 1.063 75 S CB 0.103 63.320 63.200 0.028 0.000 0.881 75 S HN 2.170 nan 8.310 nan 0.000 0.493 76 G N 4.005 112.871 108.800 0.110 0.000 2.212 76 G HA2 -0.213 3.747 3.960 0.000 0.000 0.266 76 G HA3 -0.213 3.747 3.960 0.000 0.000 0.266 76 G C 0.012 175.045 174.900 0.222 0.000 0.978 76 G CA 0.349 45.537 45.100 0.148 0.000 0.632 76 G HN 0.659 nan 8.290 nan 0.000 0.537 77 K N 0.159 120.678 120.400 0.198 0.000 2.237 77 K HA 0.544 4.865 4.320 0.000 0.000 0.270 77 K C -0.039 176.832 176.600 0.451 0.000 1.015 77 K CA -0.685 55.740 56.287 0.230 0.000 0.949 77 K CB 0.391 32.968 32.500 0.127 0.000 0.976 77 K HN 0.038 nan 8.250 nan 0.000 0.472 78 F N 2.084 122.063 119.950 0.048 0.000 2.411 78 F HA 0.155 4.682 4.527 0.000 0.000 0.350 78 F C 1.494 177.375 175.800 0.135 0.000 1.114 78 F CA -1.324 56.703 58.000 0.045 0.000 1.135 78 F CB 0.048 38.998 39.000 -0.083 0.000 1.120 78 F HN 0.380 nan 8.300 nan 0.000 0.495 79 F N 1.665 121.653 119.950 0.065 0.000 2.154 79 F HA -0.208 4.319 4.527 0.000 0.000 0.301 79 F C 2.517 178.272 175.800 -0.075 0.000 1.087 79 F CA 1.309 59.340 58.000 0.052 0.000 1.274 79 F CB -0.493 38.597 39.000 0.149 0.000 1.009 79 F HN 0.474 nan 8.300 nan 0.000 0.485 80 R N 0.767 121.164 120.500 -0.170 0.000 2.105 80 R HA -0.182 4.158 4.340 0.000 0.000 0.239 80 R C 1.567 177.666 176.300 -0.336 0.000 1.135 80 R CA 1.559 57.196 56.100 -0.772 0.000 0.967 80 R CB -0.576 28.772 30.300 -1.587 0.000 0.861 80 R HN 0.259 nan 8.270 nan 0.000 0.442 81 N N 0.109 118.725 118.700 -0.140 0.000 2.446 81 N HA -0.062 4.678 4.740 0.000 0.000 0.179 81 N C 1.744 177.213 175.510 -0.068 0.000 1.054 81 N CA 0.509 53.502 53.050 -0.096 0.000 0.905 81 N CB -0.051 38.385 38.487 -0.085 0.000 0.973 81 N HN 0.011 nan 8.380 nan 0.000 0.448 82 V N 2.498 122.381 119.914 -0.052 0.000 2.287 82 V HA -0.302 3.818 4.120 0.000 0.000 0.248 82 V C 2.621 178.680 176.094 -0.057 0.000 1.053 82 V CA 2.021 64.286 62.300 -0.058 0.000 1.027 82 V CB -0.776 30.991 31.823 -0.093 0.000 0.646 82 V HN 0.499 nan 8.190 nan 0.000 0.447 83 Q N 0.063 119.834 119.800 -0.047 0.000 2.181 83 Q HA -0.200 4.140 4.340 0.000 0.000 0.205 83 Q C 2.104 178.085 176.000 -0.033 0.000 0.980 83 Q CA 2.030 57.813 55.803 -0.033 0.000 0.862 83 Q CB -0.492 28.251 28.738 0.009 0.000 0.905 83 Q HN 0.582 nan 8.270 nan 0.000 0.429 84 L N -0.067 121.131 121.223 -0.041 0.000 2.179 84 L HA 0.084 4.425 4.340 0.000 0.000 0.208 84 L C 0.526 177.371 176.870 -0.041 0.000 1.096 84 L CA 0.575 55.391 54.840 -0.039 0.000 0.779 84 L CB 0.248 42.276 42.059 -0.050 0.000 0.922 84 L HN 0.191 nan 8.230 nan 0.000 0.443 85 D N -1.287 119.084 120.400 -0.049 0.000 2.584 85 D HA 0.119 4.759 4.640 0.000 0.000 0.238 85 D C -2.013 174.257 176.300 -0.051 0.000 1.302 85 D CA -1.346 52.623 54.000 -0.051 0.000 0.884 85 D CB 1.176 41.936 40.800 -0.067 0.000 1.456 85 D HN -0.198 nan 8.370 nan 0.000 0.528 86 P HA -0.106 nan 4.420 nan 0.000 0.216 86 P C 1.277 178.568 177.300 -0.016 0.000 1.153 86 P CA 0.915 64.026 63.100 0.019 0.000 0.848 86 P CB 0.305 32.054 31.700 0.082 0.000 0.787 87 A N 0.453 123.206 122.820 -0.111 0.000 1.972 87 A HA -0.048 4.272 4.320 0.000 0.000 0.219 87 A C 2.459 179.810 177.584 -0.388 0.000 1.169 87 A CA 2.042 53.772 52.037 -0.511 0.000 0.635 87 A CB -1.464 17.247 19.000 -0.482 0.000 0.810 87 A HN 0.237 nan 8.150 nan 0.000 0.446 88 A N -0.149 122.543 122.820 -0.213 0.000 1.930 88 A HA -0.119 4.201 4.320 0.000 0.000 0.217 88 A C 1.846 179.354 177.584 -0.127 0.000 1.175 88 A CA 1.526 53.466 52.037 -0.161 0.000 0.627 88 A CB -0.335 18.593 19.000 -0.120 0.000 0.815 88 A HN 0.587 nan 8.150 nan 0.000 0.443 89 N N -1.160 117.480 118.700 -0.100 0.000 2.294 89 N HA 0.242 4.982 4.740 0.000 0.000 0.186 89 N C -0.139 175.352 175.510 -0.031 0.000 1.107 89 N CA 0.209 53.229 53.050 -0.050 0.000 0.884 89 N CB 0.583 39.051 38.487 -0.030 0.000 1.030 89 N HN 0.346 nan 8.380 nan 0.000 0.482 90 L N -0.097 121.104 121.223 -0.037 0.000 2.333 90 L HA 0.702 5.042 4.340 0.000 0.000 0.269 90 L C 0.237 177.122 176.870 0.025 0.000 1.010 90 L CA -1.008 53.856 54.840 0.040 0.000 0.818 90 L CB 2.230 44.386 42.059 0.161 0.000 1.306 90 L HN -0.131 nan 8.230 nan 0.000 0.430 91 G N 1.212 110.079 108.800 0.112 0.000 2.612 91 G HA2 0.728 4.688 3.960 0.000 0.000 0.298 91 G HA3 0.728 4.688 3.960 0.000 0.000 0.298 91 G C -1.400 173.659 174.900 0.265 0.000 1.336 91 G CA -0.493 44.700 45.100 0.155 0.000 0.953 91 G HN 0.384 nan 8.290 nan 0.000 0.482 92 I N 1.345 122.127 120.570 0.353 0.000 2.336 92 I HA 0.447 4.617 4.170 0.000 0.000 0.292 92 I C 0.280 176.458 176.117 0.102 0.000 0.991 92 I CA -0.840 60.570 61.300 0.184 0.000 1.227 92 I CB 1.771 39.837 38.000 0.110 0.000 1.366 92 I HN 0.387 nan 8.210 nan 0.000 0.466 93 V N 3.224 123.197 119.914 0.098 0.000 2.960 93 V HA 0.679 4.799 4.120 0.000 0.000 0.315 93 V C -0.743 175.439 176.094 0.146 0.000 1.087 93 V CA -0.837 61.549 62.300 0.143 0.000 0.982 93 V CB 1.969 33.840 31.823 0.080 0.000 1.039 93 V HN 0.763 nan 8.190 nan 0.000 0.437 94 K N 2.332 122.850 120.400 0.198 0.000 2.541 94 K HA 0.660 4.980 4.320 0.000 0.000 0.250 94 K C -1.310 175.437 176.600 0.245 0.000 0.950 94 K CA -0.643 55.746 56.287 0.169 0.000 0.805 94 K CB 2.230 34.783 32.500 0.088 0.000 1.166 94 K HN 0.769 nan 8.250 nan 0.000 0.430 95 V N 3.543 123.564 119.914 0.178 0.000 2.740 95 V HA -0.010 4.110 4.120 0.000 0.000 0.303 95 V C 0.384 176.571 176.094 0.156 0.000 1.054 95 V CA -0.116 62.270 62.300 0.144 0.000 1.106 95 V CB 0.714 32.510 31.823 -0.045 0.000 0.957 95 V HN 0.810 nan 8.190 nan 0.000 0.486 96 D N 2.367 122.883 120.400 0.192 0.000 2.363 96 D HA 0.058 4.698 4.640 0.000 0.000 0.240 96 D C 1.425 177.789 176.300 0.108 0.000 1.236 96 D CA 0.578 54.690 54.000 0.186 0.000 0.927 96 D CB 0.784 41.717 40.800 0.222 0.000 1.150 96 D HN 0.711 nan 8.370 nan 0.000 0.458 97 S N -0.063 115.690 115.700 0.089 0.000 2.442 97 S HA -0.200 4.270 4.470 0.000 0.000 0.236 97 S C 0.924 175.552 174.600 0.047 0.000 1.007 97 S CA 1.164 59.398 58.200 0.055 0.000 0.965 97 S CB -0.155 63.071 63.200 0.043 0.000 0.773 97 S HN 0.536 nan 8.310 nan 0.000 0.504 98 D N -0.151 120.284 120.400 0.058 0.000 2.360 98 D HA 0.270 4.910 4.640 0.000 0.000 0.210 98 D C 1.426 177.757 176.300 0.051 0.000 1.047 98 D CA 0.506 54.536 54.000 0.049 0.000 0.854 98 D CB -0.777 40.051 40.800 0.048 0.000 0.936 98 D HN 0.536 nan 8.370 nan 0.000 0.514 99 G N 0.133 108.968 108.800 0.059 0.000 2.155 99 G HA2 -0.292 3.669 3.960 0.000 0.000 0.257 99 G HA3 -0.292 3.669 3.960 0.000 0.000 0.257 99 G C 1.098 176.039 174.900 0.068 0.000 0.983 99 G CA 0.520 45.648 45.100 0.046 0.000 0.676 99 G HN 0.774 nan 8.290 nan 0.000 0.528 100 A N -0.971 121.906 122.820 0.096 0.000 2.123 100 A HA 0.662 4.982 4.320 0.000 0.000 0.214 100 A C 1.621 179.275 177.584 0.117 0.000 1.152 100 A CA 1.750 53.850 52.037 0.105 0.000 0.728 100 A CB 0.121 19.187 19.000 0.111 0.000 0.814 100 A HN 2.148 nan 8.150 nan 0.000 0.464 101 G N -2.165 106.716 108.800 0.134 0.000 2.490 101 G HA2 0.498 4.458 3.960 0.000 0.000 0.308 101 G HA3 0.498 4.458 3.960 0.000 0.000 0.308 101 G C -1.278 173.666 174.900 0.072 0.000 1.286 101 G CA -0.043 45.039 45.100 -0.030 0.000 0.825 101 G HN 0.805 nan 8.290 nan 0.000 0.479 102 Y N -1.561 118.599 120.300 -0.234 0.000 2.588 102 Y HA 0.832 5.382 4.550 0.000 0.000 0.343 102 Y C -0.904 174.883 175.900 -0.189 0.000 1.065 102 Y CA -1.453 56.606 58.100 -0.067 0.000 1.038 102 Y CB 1.049 39.531 38.460 0.037 0.000 1.297 102 Y HN 0.641 nan 8.280 nan 0.000 0.467 103 H N 1.758 120.990 119.070 0.270 0.000 2.463 103 H HA 0.565 5.121 4.556 0.000 0.000 0.332 103 H C -0.709 174.759 175.328 0.234 0.000 1.127 103 H CA -0.709 55.461 56.048 0.203 0.000 1.238 103 H CB 1.614 31.485 29.762 0.181 0.000 1.478 103 H HN 0.675 nan 8.280 nan 0.000 0.499 104 I N 3.998 124.736 120.570 0.281 0.000 2.337 104 I HA -0.010 4.160 4.170 0.000 0.000 0.291 104 I C 0.694 176.902 176.117 0.151 0.000 1.046 104 I CA 0.139 61.564 61.300 0.208 0.000 1.324 104 I CB 0.714 38.805 38.000 0.152 0.000 1.409 104 I HN 0.535 nan 8.210 nan 0.000 0.494 105 L N 5.358 126.624 121.223 0.071 0.000 2.202 105 L HA 0.147 4.487 4.340 0.000 0.000 0.205 105 L C 0.178 177.146 176.870 0.164 0.000 1.083 105 L CA 0.486 55.297 54.840 -0.048 0.000 0.790 105 L CB 0.082 41.821 42.059 -0.533 0.000 0.942 105 L HN 0.621 nan 8.230 nan 0.000 0.452 106 W N -0.496 120.797 121.300 -0.011 0.000 3.217 106 W HA 0.498 5.158 4.660 0.000 0.000 0.323 106 W C 0.131 176.689 176.519 0.066 0.000 1.216 106 W CA 0.292 57.708 57.345 0.119 0.000 1.194 106 W CB 1.067 30.697 29.460 0.282 0.000 1.397 106 W HN 0.156 nan 8.180 nan 0.000 0.537 107 G N 2.424 110.644 108.800 -0.966 0.000 2.642 107 G HA2 -0.221 3.739 3.960 0.000 0.000 0.231 107 G HA3 -0.221 3.739 3.960 0.000 0.000 0.231 107 G C 0.028 174.674 174.900 -0.423 0.000 1.338 107 G CA -0.204 44.254 45.100 -1.070 0.000 0.883 107 G HN 1.726 nan 8.290 nan 0.000 0.570 108 L N -0.560 120.479 121.223 -0.307 0.000 3.762 108 L HA -0.209 4.131 4.340 0.000 0.000 0.460 108 L C 1.676 178.458 176.870 -0.148 0.000 1.255 108 L CA 0.876 55.620 54.840 -0.159 0.000 0.783 108 L CB -2.398 39.617 42.059 -0.074 0.000 1.600 108 L HN 1.496 nan 8.230 nan 0.000 0.862 109 T N -3.295 111.146 114.554 -0.188 0.000 2.748 109 T HA 0.222 4.572 4.350 0.000 0.000 0.304 109 T C 1.164 175.806 174.700 -0.098 0.000 1.041 109 T CA 0.130 62.141 62.100 -0.149 0.000 1.033 109 T CB 0.931 69.698 68.868 -0.168 0.000 0.995 109 T HN 0.423 nan 8.240 nan 0.000 0.536 110 N N 1.295 119.949 118.700 -0.076 0.000 2.740 110 N HA -0.195 4.545 4.740 0.000 0.000 0.248 110 N C 0.114 175.596 175.510 -0.046 0.000 1.062 110 N CA 1.274 54.291 53.050 -0.056 0.000 0.704 110 N CB -1.436 37.015 38.487 -0.060 0.000 0.968 110 N HN 1.000 nan 8.380 nan 0.000 0.547 111 E N -4.156 116.019 120.200 -0.041 0.000 3.413 111 E HA -0.263 4.087 4.350 0.000 0.000 0.300 111 E C 0.285 176.868 176.600 -0.028 0.000 0.891 111 E CA 0.893 57.276 56.400 -0.029 0.000 1.050 111 E CB -1.494 28.192 29.700 -0.022 0.000 1.534 111 E HN 0.679 nan 8.360 nan 0.000 0.436 112 A N 0.848 123.644 122.820 -0.039 0.000 2.425 112 A HA 0.466 4.786 4.320 0.000 0.000 0.242 112 A C 0.648 178.221 177.584 -0.018 0.000 1.077 112 A CA 0.257 52.275 52.037 -0.033 0.000 0.781 112 A CB 0.465 19.436 19.000 -0.049 0.000 1.020 112 A HN 0.493 nan 8.150 nan 0.000 0.494 113 V N -1.193 118.718 119.914 -0.005 0.000 3.046 113 V HA 0.737 4.857 4.120 0.000 0.000 0.316 113 V C -2.922 173.179 176.094 0.012 0.000 1.104 113 V CA -2.795 59.514 62.300 0.015 0.000 1.006 113 V CB 1.329 33.161 31.823 0.015 0.000 1.058 113 V HN 0.685 nan 8.190 nan 0.000 0.440 114 P HA 0.113 nan 4.420 nan 0.000 0.269 114 P C 0.236 177.500 177.300 -0.059 0.000 1.217 114 P CA 0.276 63.347 63.100 -0.048 0.000 0.783 114 P CB 0.088 31.708 31.700 -0.132 0.000 0.898 115 T N 0.601 115.103 114.554 -0.087 0.000 2.830 115 T HA -0.079 4.271 4.350 0.000 0.000 0.282 115 T C 1.494 176.150 174.700 -0.073 0.000 1.024 115 T CA 0.919 62.979 62.100 -0.067 0.000 1.144 115 T CB -0.244 68.554 68.868 -0.117 0.000 1.035 115 T HN 0.503 nan 8.240 nan 0.000 0.507 116 S N 3.071 118.763 115.700 -0.013 0.000 2.465 116 S HA -0.089 4.381 4.470 0.000 0.000 0.241 116 S C 1.304 175.893 174.600 -0.019 0.000 1.000 116 S CA 1.200 59.395 58.200 -0.007 0.000 0.964 116 S CB -0.227 62.985 63.200 0.021 0.000 0.763 116 S HN 0.892 nan 8.310 nan 0.000 0.512 117 E N 0.192 120.385 120.200 -0.012 0.000 2.403 117 E HA 0.211 4.561 4.350 0.000 0.000 0.188 117 E C 1.199 177.761 176.600 -0.063 0.000 1.056 117 E CA -0.241 56.181 56.400 0.036 0.000 0.892 117 E CB -0.006 29.808 29.700 0.191 0.000 1.049 117 E HN 0.380 nan 8.360 nan 0.000 0.465 118 L N 1.615 122.687 121.223 -0.252 0.000 2.017 118 L HA -0.102 4.238 4.340 0.000 0.000 0.208 118 L C -1.003 175.531 176.870 -0.560 0.000 1.073 118 L CA 2.069 56.574 54.840 -0.559 0.000 0.745 118 L CB -0.745 40.891 42.059 -0.705 0.000 0.894 118 L HN 0.066 nan 8.230 nan 0.000 0.432 119 P HA -0.166 nan 4.420 nan 0.000 0.215 119 P C 1.542 178.866 177.300 0.040 0.000 1.153 119 P CA 2.009 65.075 63.100 -0.057 0.000 0.853 119 P CB -0.209 31.503 31.700 0.021 0.000 0.788 120 A N -0.673 122.179 122.820 0.054 0.000 1.883 120 A HA -0.268 4.052 4.320 0.000 0.000 0.217 120 A C 2.199 179.929 177.584 0.244 0.000 1.186 120 A CA 1.594 53.707 52.037 0.127 0.000 0.624 120 A CB -1.898 17.183 19.000 0.134 0.000 0.822 120 A HN 0.250 nan 8.150 nan 0.000 0.444 121 H N -1.753 117.377 119.070 0.100 0.000 2.319 121 H HA -0.159 4.397 4.556 0.000 0.000 0.299 121 H C 2.073 177.594 175.328 0.322 0.000 1.092 121 H CA 1.874 58.036 56.048 0.190 0.000 1.302 121 H CB -0.342 29.439 29.762 0.031 0.000 1.373 121 H HN 0.643 nan 8.280 nan 0.000 0.497 122 F N 0.781 120.846 119.950 0.192 0.000 2.120 122 F HA -0.267 4.260 4.527 0.000 0.000 0.300 122 F C 2.778 178.665 175.800 0.145 0.000 1.095 122 F CA 0.239 58.280 58.000 0.069 0.000 1.249 122 F CB -0.213 38.733 39.000 -0.090 0.000 0.995 122 F HN 0.105 nan 8.300 nan 0.000 0.480 123 L N -0.709 120.696 121.223 0.305 0.000 2.012 123 L HA -0.260 4.080 4.340 0.000 0.000 0.210 123 L C 2.540 179.517 176.870 0.179 0.000 1.073 123 L CA 1.399 56.354 54.840 0.193 0.000 0.748 123 L CB -0.618 41.513 42.059 0.119 0.000 0.891 123 L HN 0.091 nan 8.230 nan 0.000 0.431 124 S N -1.744 114.072 115.700 0.194 0.000 2.383 124 S HA -0.162 4.308 4.470 0.000 0.000 0.227 124 S C 1.798 176.482 174.600 0.140 0.000 1.026 124 S CA 0.556 58.853 58.200 0.162 0.000 0.981 124 S CB -0.328 63.032 63.200 0.267 0.000 0.818 124 S HN 0.449 nan 8.310 nan 0.000 0.472 125 H N 0.250 119.445 119.070 0.207 0.000 2.353 125 H HA -0.117 4.439 4.556 0.000 0.000 0.298 125 H C 2.469 177.898 175.328 0.168 0.000 1.103 125 H CA 1.545 57.726 56.048 0.222 0.000 1.293 125 H CB -0.595 29.380 29.762 0.354 0.000 1.372 125 H HN 0.412 nan 8.280 nan 0.000 0.501 126 C N 1.077 120.540 119.300 0.272 0.000 2.413 126 C HA -0.093 4.367 4.460 0.000 0.000 0.276 126 C C 2.709 177.771 174.990 0.121 0.000 1.236 126 C CA 0.671 59.789 59.018 0.167 0.000 1.735 126 C CB -0.420 27.397 27.740 0.129 0.000 2.031 126 C HN 0.568 nan 8.230 nan 0.000 0.474 127 E N 0.650 120.915 120.200 0.107 0.000 2.110 127 E HA -0.120 4.230 4.350 0.000 0.000 0.193 127 E C 2.365 179.005 176.600 0.067 0.000 0.988 127 E CA 0.956 57.400 56.400 0.072 0.000 0.804 127 E CB -0.408 29.326 29.700 0.057 0.000 0.745 127 E HN 0.544 nan 8.360 nan 0.000 0.458 128 R N 0.346 120.894 120.500 0.080 0.000 2.115 128 R HA 0.062 4.402 4.340 0.000 0.000 0.226 128 R C 2.533 178.880 176.300 0.078 0.000 1.100 128 R CA 0.325 56.465 56.100 0.067 0.000 0.980 128 R CB -0.714 29.616 30.300 0.049 0.000 0.875 128 R HN 0.263 nan 8.270 nan 0.000 0.445 129 I N 1.191 121.824 120.570 0.106 0.000 2.127 129 I HA -0.330 3.840 4.170 0.000 0.000 0.241 129 I C 2.251 178.406 176.117 0.063 0.000 1.075 129 I CA 1.642 62.997 61.300 0.092 0.000 1.334 129 I CB -0.227 37.835 38.000 0.104 0.000 1.040 129 I HN 0.119 nan 8.210 nan 0.000 0.405 130 K N 0.624 121.059 120.400 0.058 0.000 2.057 130 K HA -0.124 4.196 4.320 0.000 0.000 0.207 130 K C 2.180 178.801 176.600 0.035 0.000 1.049 130 K CA 1.506 57.818 56.287 0.042 0.000 0.931 130 K CB -0.276 32.247 32.500 0.039 0.000 0.714 130 K HN 0.333 nan 8.250 nan 0.000 0.440 131 A N 1.030 123.872 122.820 0.036 0.000 2.014 131 A HA -0.092 4.228 4.320 0.000 0.000 0.218 131 A C 1.914 179.516 177.584 0.030 0.000 1.163 131 A CA 1.770 53.823 52.037 0.027 0.000 0.652 131 A CB -0.350 18.664 19.000 0.023 0.000 0.808 131 A HN 0.435 nan 8.150 nan 0.000 0.449 132 T N -5.136 109.440 114.554 0.037 0.000 3.200 132 T HA 0.197 4.547 4.350 0.000 0.000 0.284 132 T C 0.373 175.094 174.700 0.035 0.000 1.009 132 T CA 0.221 62.344 62.100 0.037 0.000 0.907 132 T CB -0.319 68.575 68.868 0.044 0.000 1.120 132 T HN 0.326 nan 8.240 nan 0.000 0.534 133 N N 1.351 120.071 118.700 0.033 0.000 2.740 133 N HA -0.211 4.529 4.740 0.000 0.000 0.248 133 N C 1.112 176.640 175.510 0.030 0.000 1.062 133 N CA 1.306 54.373 53.050 0.028 0.000 0.704 133 N CB -1.544 36.956 38.487 0.023 0.000 0.968 133 N HN 1.195 nan 8.380 nan 0.000 0.547 134 G N -0.800 108.023 108.800 0.039 0.000 2.184 134 G HA2 -0.371 3.589 3.960 0.000 0.000 0.264 134 G HA3 -0.371 3.589 3.960 0.000 0.000 0.264 134 G C 1.067 175.992 174.900 0.042 0.000 0.975 134 G CA 0.978 46.103 45.100 0.040 0.000 0.642 134 G HN 0.574 nan 8.290 nan 0.000 0.536 135 K N -0.077 120.348 120.400 0.042 0.000 2.097 135 K HA 0.002 4.322 4.320 0.000 0.000 0.205 135 K C 0.365 177.000 176.600 0.057 0.000 1.050 135 K CA 0.947 57.260 56.287 0.042 0.000 0.938 135 K CB -0.062 32.461 32.500 0.038 0.000 0.718 135 K HN 0.362 nan 8.250 nan 0.000 0.442 136 D N 0.415 120.857 120.400 0.070 0.000 2.351 136 D HA 0.094 4.734 4.640 0.000 0.000 0.251 136 D C 0.552 176.931 176.300 0.132 0.000 1.137 136 D CA 0.317 54.368 54.000 0.085 0.000 0.879 136 D CB 1.087 41.928 40.800 0.069 0.000 1.181 136 D HN -0.020 nan 8.370 nan 0.000 0.448 137 R N 0.786 121.377 120.500 0.151 0.000 2.487 137 R HA 0.222 4.562 4.340 0.000 0.000 0.272 137 R C -0.535 175.975 176.300 0.351 0.000 0.928 137 R CA -0.069 56.161 56.100 0.218 0.000 1.077 137 R CB 1.077 31.462 30.300 0.141 0.000 1.265 137 R HN 0.166 nan 8.270 nan 0.000 0.537 138 V N 2.177 122.230 119.914 0.232 0.000 2.588 138 V HA 0.408 4.528 4.120 0.000 0.000 0.304 138 V C -0.630 175.436 176.094 -0.048 0.000 1.042 138 V CA -0.817 61.603 62.300 0.200 0.000 0.877 138 V CB 2.558 34.473 31.823 0.153 0.000 0.996 138 V HN 0.033 nan 8.190 nan 0.000 0.425 139 I N 5.155 125.649 120.570 -0.127 0.000 2.389 139 I HA 0.522 4.692 4.170 0.000 0.000 0.288 139 I C -0.293 175.634 176.117 -0.317 0.000 0.999 139 I CA -0.342 60.681 61.300 -0.462 0.000 1.129 139 I CB 1.574 39.108 38.000 -0.778 0.000 1.288 139 I HN 0.678 nan 8.210 nan 0.000 0.444 140 M N 6.939 126.286 119.600 -0.422 0.000 2.253 140 M HA 0.402 4.882 4.480 0.000 0.000 0.314 140 M C -1.626 174.466 176.300 -0.346 0.000 1.019 140 M CA -0.504 54.676 55.300 -0.199 0.000 0.932 140 M CB 1.891 34.468 32.600 -0.038 0.000 1.606 140 M HN 0.623 nan 8.290 nan 0.000 0.430 141 H N 4.953 123.886 119.070 -0.229 0.000 2.489 141 H HA 0.732 5.288 4.556 0.000 0.000 0.343 141 H C -1.392 173.892 175.328 -0.074 0.000 1.086 141 H CA -0.610 55.314 56.048 -0.207 0.000 1.198 141 H CB 1.228 30.948 29.762 -0.069 0.000 1.490 141 H HN 0.955 nan 8.280 nan 0.000 0.504 142 C N 2.966 121.921 119.300 -0.576 0.000 3.323 142 C HA 0.466 4.926 4.460 0.000 0.000 0.324 142 C C -0.479 174.296 174.990 -0.359 0.000 1.428 142 C CA -0.963 57.730 59.018 -0.542 0.000 1.368 142 C CB 1.138 28.781 27.740 -0.161 0.000 1.731 142 C HN 1.020 nan 8.230 nan 0.000 0.455 143 H N 1.072 119.969 119.070 -0.289 0.000 2.652 143 H HA 0.506 5.062 4.556 0.000 0.000 0.233 143 H C 0.637 175.881 175.328 -0.140 0.000 1.762 143 H CA -0.001 55.973 56.048 -0.124 0.000 1.285 143 H CB 0.320 30.079 29.762 -0.005 0.000 1.668 143 H HN 0.907 nan 8.280 nan 0.000 0.550 144 A N 1.937 124.596 122.820 -0.269 0.000 2.438 144 A HA 0.047 4.367 4.320 0.000 0.000 0.280 144 A C 1.504 178.967 177.584 -0.201 0.000 1.160 144 A CA -0.401 51.255 52.037 -0.635 0.000 0.821 144 A CB 0.060 18.504 19.000 -0.927 0.000 1.101 144 A HN 0.627 nan 8.150 nan 0.000 0.515 145 T N 2.431 116.978 114.554 -0.012 0.000 2.635 145 T HA -0.181 4.169 4.350 0.000 0.000 0.267 145 T C 1.767 176.513 174.700 0.078 0.000 1.040 145 T CA 2.011 64.166 62.100 0.092 0.000 1.156 145 T CB -0.265 68.695 68.868 0.154 0.000 0.863 145 T HN 0.756 nan 8.240 nan 0.000 0.430 146 N N 1.044 119.780 118.700 0.060 0.000 2.216 146 N HA 0.069 4.809 4.740 0.000 0.000 0.183 146 N C 2.008 177.570 175.510 0.087 0.000 1.017 146 N CA 0.732 53.825 53.050 0.072 0.000 0.861 146 N CB -0.330 38.194 38.487 0.061 0.000 0.986 146 N HN 0.327 nan 8.380 nan 0.000 0.428 147 L N 1.057 122.300 121.223 0.034 0.000 2.046 147 L HA -0.126 4.214 4.340 0.000 0.000 0.208 147 L C 2.256 179.204 176.870 0.131 0.000 1.077 147 L CA 0.922 55.806 54.840 0.073 0.000 0.747 147 L CB -0.377 41.642 42.059 -0.066 0.000 0.896 147 L HN 0.081 nan 8.230 nan 0.000 0.432 148 I N -0.247 120.388 120.570 0.109 0.000 2.179 148 I HA -0.311 3.859 4.170 0.000 0.000 0.242 148 I C 2.806 179.152 176.117 0.380 0.000 1.088 148 I CA 1.285 62.708 61.300 0.206 0.000 1.357 148 I CB -0.512 37.617 38.000 0.215 0.000 1.051 148 I HN 0.205 nan 8.210 nan 0.000 0.409 149 A N 0.822 123.833 122.820 0.317 0.000 1.908 149 A HA -0.185 4.135 4.320 0.000 0.000 0.218 149 A C 2.292 180.116 177.584 0.399 0.000 1.181 149 A CA 1.515 53.759 52.037 0.345 0.000 0.627 149 A CB -0.961 18.141 19.000 0.169 0.000 0.818 149 A HN 0.423 nan 8.150 nan 0.000 0.445 150 L N 0.159 121.566 121.223 0.306 0.000 2.265 150 L HA -0.141 4.199 4.340 0.000 0.000 0.215 150 L C 2.778 179.860 176.870 0.354 0.000 1.117 150 L CA 1.595 56.597 54.840 0.270 0.000 0.782 150 L CB -0.796 41.367 42.059 0.174 0.000 0.914 150 L HN 0.687 nan 8.230 nan 0.000 0.441 151 T N -4.249 110.523 114.554 0.363 0.000 3.072 151 T HA -0.165 4.185 4.350 0.000 0.000 0.266 151 T C 1.403 176.191 174.700 0.146 0.000 1.127 151 T CA 0.751 62.955 62.100 0.173 0.000 1.107 151 T CB -0.378 68.373 68.868 -0.195 0.000 0.910 151 T HN 0.287 nan 8.240 nan 0.000 0.513 152 Y N 1.251 121.752 120.300 0.336 0.000 2.523 152 Y HA 0.305 4.855 4.550 0.000 0.000 0.279 152 Y C 2.453 178.452 175.900 0.166 0.000 1.139 152 Y CA 0.122 58.404 58.100 0.304 0.000 1.296 152 Y CB 0.208 38.781 38.460 0.189 0.000 1.045 152 Y HN 0.342 nan 8.280 nan 0.000 0.538 153 V N -4.311 115.754 119.914 0.251 0.000 3.371 153 V HA 0.289 4.409 4.120 0.000 0.000 0.246 153 V C 0.412 176.503 176.094 -0.005 0.000 1.303 153 V CA -0.241 62.119 62.300 0.100 0.000 1.156 153 V CB -0.146 31.712 31.823 0.058 0.000 0.929 153 V HN -0.022 nan 8.190 nan 0.000 0.459 154 L N 1.855 123.079 121.223 0.002 0.000 2.399 154 L HA 0.451 4.791 4.340 0.000 0.000 0.266 154 L C 0.549 177.440 176.870 0.034 0.000 1.114 154 L CA -0.216 54.570 54.840 -0.090 0.000 0.804 154 L CB 1.157 43.019 42.059 -0.328 0.000 1.146 154 L HN 0.305 nan 8.230 nan 0.000 0.451 155 E N 1.571 121.770 120.200 -0.001 0.000 2.502 155 E HA -0.162 4.188 4.350 0.000 0.000 0.261 155 E C 0.049 176.708 176.600 0.099 0.000 0.974 155 E CA -0.174 56.248 56.400 0.037 0.000 0.936 155 E CB 0.455 30.159 29.700 0.007 0.000 0.926 155 E HN 0.383 nan 8.360 nan 0.000 0.459 156 N N 4.388 123.129 118.700 0.067 0.000 3.027 156 N HA -0.035 4.705 4.740 0.000 0.000 0.309 156 N C -1.660 173.863 175.510 0.021 0.000 1.222 156 N CA 0.344 53.419 53.050 0.042 0.000 1.187 156 N CB -0.050 38.452 38.487 0.025 0.000 1.458 156 N HN 0.413 nan 8.380 nan 0.000 0.535 157 D N 0.402 120.826 120.400 0.039 0.000 2.890 157 D HA 0.105 4.745 4.640 0.000 0.000 0.233 157 D C 0.374 176.680 176.300 0.010 0.000 1.306 157 D CA -0.262 53.746 54.000 0.013 0.000 0.929 157 D CB 1.539 42.348 40.800 0.014 0.000 1.512 157 D HN 0.114 nan 8.370 nan 0.000 0.568 158 T N 2.098 116.627 114.554 -0.042 0.000 2.665 158 T HA -0.168 4.182 4.350 0.000 0.000 0.268 158 T C 1.846 176.499 174.700 -0.077 0.000 1.035 158 T CA 2.022 64.066 62.100 -0.095 0.000 1.151 158 T CB -0.041 68.759 68.868 -0.114 0.000 0.862 158 T HN 0.592 nan 8.240 nan 0.000 0.438 159 A N 0.835 123.623 122.820 -0.054 0.000 1.858 159 A HA -0.076 4.244 4.320 0.000 0.000 0.216 159 A C 2.618 180.151 177.584 -0.086 0.000 1.190 159 A CA 1.669 53.659 52.037 -0.078 0.000 0.617 159 A CB -1.119 17.863 19.000 -0.031 0.000 0.827 159 A HN 0.351 nan 8.150 nan 0.000 0.443 160 V N -1.428 118.469 119.914 -0.029 0.000 2.287 160 V HA -0.253 3.867 4.120 0.000 0.000 0.248 160 V C 2.297 178.381 176.094 -0.016 0.000 1.053 160 V CA 2.285 64.572 62.300 -0.021 0.000 1.027 160 V CB -0.911 30.910 31.823 -0.003 0.000 0.646 160 V HN 0.582 nan 8.190 nan 0.000 0.447 161 F N 1.054 120.932 119.950 -0.120 0.000 2.102 161 F HA -0.183 4.344 4.527 0.000 0.000 0.298 161 F C 2.541 178.239 175.800 -0.171 0.000 1.105 161 F CA 2.184 60.115 58.000 -0.115 0.000 1.239 161 F CB -0.669 38.257 39.000 -0.124 0.000 0.991 161 F HN 0.091 nan 8.300 nan 0.000 0.474 162 T N 0.015 114.572 114.554 0.005 0.000 2.684 162 T HA -0.274 4.076 4.350 0.000 0.000 0.267 162 T C 1.996 176.344 174.700 -0.586 0.000 1.036 162 T CA 1.818 63.725 62.100 -0.322 0.000 1.148 162 T CB -0.312 68.226 68.868 -0.550 0.000 0.863 162 T HN 0.059 nan 8.240 nan 0.000 0.436 163 R N 1.236 121.467 120.500 -0.448 0.000 2.081 163 R HA -0.050 4.290 4.340 0.000 0.000 0.235 163 R C 2.446 178.724 176.300 -0.036 0.000 1.131 163 R CA 1.477 57.436 56.100 -0.236 0.000 0.960 163 R CB -0.673 29.571 30.300 -0.093 0.000 0.856 163 R HN 0.299 nan 8.270 nan 0.000 0.436 164 Q N 0.355 120.122 119.800 -0.055 0.000 2.096 164 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 164 Q C 2.274 178.292 176.000 0.031 0.000 0.982 164 Q CA 1.702 57.500 55.803 -0.009 0.000 0.850 164 Q CB -0.364 28.336 28.738 -0.063 0.000 0.901 164 Q HN 0.414 nan 8.270 nan 0.000 0.422 165 L N -1.091 120.158 121.223 0.043 0.000 2.046 165 L HA -0.187 4.154 4.340 0.000 0.000 0.208 165 L C 2.364 179.403 176.870 0.281 0.000 1.077 165 L CA 0.968 55.925 54.840 0.194 0.000 0.747 165 L CB -0.565 41.710 42.059 0.360 0.000 0.896 165 L HN 0.285 nan 8.230 nan 0.000 0.432 166 W N 0.909 122.248 121.300 0.064 0.000 2.338 166 W HA -0.179 4.481 4.660 0.000 0.000 0.304 166 W C 2.517 179.005 176.519 -0.051 0.000 1.212 166 W CA 0.910 58.212 57.345 -0.073 0.000 1.264 166 W CB -0.889 28.528 29.460 -0.071 0.000 1.142 166 W HN 0.283 nan 8.180 nan 0.000 0.512 167 E N -1.136 119.194 120.200 0.217 0.000 2.204 167 E HA -0.084 4.266 4.350 0.000 0.000 0.194 167 E C 2.377 179.012 176.600 0.059 0.000 0.989 167 E CA 1.086 57.553 56.400 0.112 0.000 0.824 167 E CB -0.608 29.147 29.700 0.092 0.000 0.756 167 E HN 0.238 nan 8.360 nan 0.000 0.477 168 G N -0.069 108.766 108.800 0.058 0.000 2.744 168 G HA2 -0.038 3.922 3.960 0.000 0.000 0.211 168 G HA3 -0.038 3.922 3.960 0.000 0.000 0.211 168 G C 0.272 175.185 174.900 0.022 0.000 1.143 168 G CA 0.070 45.178 45.100 0.013 0.000 0.788 168 G HN 0.032 nan 8.290 nan 0.000 0.534 169 S N -2.026 113.695 115.700 0.034 0.000 2.570 169 S HA 0.255 4.725 4.470 0.000 0.000 0.286 169 S C 0.707 175.290 174.600 -0.028 0.000 1.143 169 S CA -0.558 57.647 58.200 0.009 0.000 0.921 169 S CB 1.264 64.480 63.200 0.027 0.000 1.108 169 S HN 0.044 nan 8.310 nan 0.000 0.456 170 T N 2.209 116.734 114.554 -0.049 0.000 2.759 170 T HA -0.176 4.174 4.350 0.000 0.000 0.269 170 T C 1.926 176.519 174.700 -0.179 0.000 1.042 170 T CA 1.936 63.981 62.100 -0.092 0.000 1.140 170 T CB -0.238 68.589 68.868 -0.069 0.000 0.864 170 T HN 0.828 nan 8.240 nan 0.000 0.455 171 E N 0.534 120.630 120.200 -0.174 0.000 2.338 171 E HA -0.115 4.235 4.350 0.000 0.000 0.197 171 E C 2.105 178.513 176.600 -0.321 0.000 1.007 171 E CA 0.944 57.190 56.400 -0.257 0.000 0.849 171 E CB -0.797 28.804 29.700 -0.165 0.000 0.774 171 E HN 0.489 nan 8.360 nan 0.000 0.506 172 C N 1.204 120.324 119.300 -0.301 0.000 2.413 172 C HA -0.138 4.322 4.460 0.000 0.000 0.276 172 C C 2.674 177.134 174.990 -0.883 0.000 1.236 172 C CA 0.899 59.576 59.018 -0.569 0.000 1.735 172 C CB -1.268 26.256 27.740 -0.359 0.000 2.031 172 C HN 0.564 nan 8.230 nan 0.000 0.474 173 L N 0.671 121.394 121.223 -0.833 0.000 2.079 173 L HA -0.139 4.201 4.340 0.000 0.000 0.210 173 L C 2.361 178.808 176.870 -0.705 0.000 1.081 173 L CA 1.642 55.744 54.840 -1.230 0.000 0.752 173 L CB -0.182 41.135 42.059 -1.237 0.000 0.896 173 L HN 0.222 nan 8.230 nan 0.000 0.433 174 V N -1.276 118.309 119.914 -0.549 0.000 2.488 174 V HA -0.180 3.940 4.120 0.000 0.000 0.246 174 V C 2.329 178.273 176.094 -0.250 0.000 1.046 174 V CA 1.374 63.431 62.300 -0.406 0.000 1.053 174 V CB 0.104 31.558 31.823 -0.616 0.000 0.679 174 V HN 0.306 nan 8.190 nan 0.000 0.458 175 V N 0.023 119.787 119.914 -0.249 0.000 2.407 175 V HA -0.056 4.064 4.120 0.000 0.000 0.245 175 V C 1.116 177.290 176.094 0.132 0.000 1.041 175 V CA 1.557 63.832 62.300 -0.042 0.000 1.040 175 V CB -0.519 31.329 31.823 0.041 0.000 0.671 175 V HN 0.713 nan 8.190 nan 0.000 0.455 176 F N -0.952 119.046 119.950 0.080 0.000 2.584 176 F HA 0.551 5.078 4.527 0.000 0.000 0.328 176 F C -1.862 174.117 175.800 0.299 0.000 1.407 176 F CA -2.735 55.368 58.000 0.172 0.000 1.145 176 F CB 0.037 39.145 39.000 0.180 0.000 1.440 176 F HN -0.053 nan 8.300 nan 0.000 0.580 177 P HA -0.160 nan 4.420 nan 0.000 0.220 177 P C 0.496 178.049 177.300 0.421 0.000 1.148 177 P CA 1.333 64.531 63.100 0.164 0.000 0.803 177 P CB 0.380 32.084 31.700 0.006 0.000 0.782 178 D N -0.294 120.330 120.400 0.373 0.000 2.371 178 D HA 0.095 4.735 4.640 0.000 0.000 0.221 178 D C 1.523 178.121 176.300 0.497 0.000 0.986 178 D CA 1.149 55.369 54.000 0.366 0.000 0.899 178 D CB -0.261 40.688 40.800 0.249 0.000 0.902 178 D HN 0.206 nan 8.370 nan 0.000 0.530 179 G N -0.135 109.001 108.800 0.561 0.000 2.642 179 G HA2 -0.238 3.722 3.960 0.000 0.000 0.231 179 G HA3 -0.238 3.722 3.960 0.000 0.000 0.231 179 G C -0.496 174.453 174.900 0.081 0.000 1.338 179 G CA -0.266 45.038 45.100 0.340 0.000 0.883 179 G HN 0.188 nan 8.290 nan 0.000 0.570 180 V N 1.166 120.939 119.914 -0.235 0.000 2.443 180 V HA 0.668 4.788 4.120 0.000 0.000 0.293 180 V C 1.047 176.748 176.094 -0.654 0.000 1.021 180 V CA 0.075 62.122 62.300 -0.422 0.000 0.848 180 V CB 1.197 32.785 31.823 -0.391 0.000 0.998 180 V HN 1.734 nan 8.190 nan 0.000 0.424 181 G N 5.407 113.696 108.800 -0.851 0.000 2.378 181 G HA2 0.493 4.453 3.960 0.000 0.000 0.255 181 G HA3 0.493 4.453 3.960 0.000 0.000 0.255 181 G C -0.343 174.318 174.900 -0.398 0.000 1.270 181 G CA -0.276 44.422 45.100 -0.670 0.000 0.876 181 G HN 0.506 nan 8.290 nan 0.000 0.521 182 I N 3.844 124.216 120.570 -0.330 0.000 2.388 182 I HA 0.230 4.400 4.170 0.000 0.000 0.281 182 I C 0.558 176.554 176.117 -0.201 0.000 1.046 182 I CA -0.519 60.584 61.300 -0.329 0.000 1.187 182 I CB 0.723 38.504 38.000 -0.364 0.000 1.351 182 I HN 0.260 nan 8.210 nan 0.000 0.472 183 L N 7.247 128.374 121.223 -0.159 0.000 2.472 183 L HA 0.280 4.620 4.340 0.000 0.000 0.260 183 L C -1.790 174.999 176.870 -0.136 0.000 1.209 183 L CA -1.391 53.378 54.840 -0.119 0.000 0.817 183 L CB 0.358 42.364 42.059 -0.088 0.000 1.106 183 L HN 0.278 nan 8.230 nan 0.000 0.479 184 P HA -0.079 nan 4.420 nan 0.000 0.272 184 P C -0.966 176.294 177.300 -0.067 0.000 1.223 184 P CA -0.360 62.707 63.100 -0.056 0.000 0.784 184 P CB 0.318 32.006 31.700 -0.020 0.000 0.923 185 W N 3.609 124.809 121.300 -0.167 0.000 2.314 185 W HA 0.163 4.823 4.660 0.000 0.000 0.339 185 W C -0.593 175.836 176.519 -0.150 0.000 1.293 185 W CA 0.774 58.035 57.345 -0.139 0.000 1.288 185 W CB 0.055 29.544 29.460 0.048 0.000 1.186 185 W HN 0.227 nan 8.180 nan 0.000 0.566 186 M N 5.307 124.303 119.600 -1.006 0.000 2.531 186 M HA 0.217 4.697 4.480 0.000 0.000 0.286 186 M C -0.801 174.563 176.300 -1.561 0.000 1.232 186 M CA -1.303 53.432 55.300 -0.942 0.000 0.877 186 M CB 1.710 33.922 32.600 -0.646 0.000 1.726 186 M HN -0.067 nan 8.290 nan 0.000 0.463 187 V N 3.177 122.505 119.914 -0.976 0.000 2.493 187 V HA 0.110 4.230 4.120 0.000 0.000 0.292 187 V C -2.068 173.686 176.094 -0.566 0.000 1.016 187 V CA -0.764 61.140 62.300 -0.661 0.000 1.097 187 V CB -0.281 31.425 31.823 -0.194 0.000 0.947 187 V HN 0.581 nan 8.190 nan 0.000 0.479 188 P HA 0.292 nan 4.420 nan 0.000 0.272 188 P C 0.909 178.088 177.300 -0.202 0.000 1.230 188 P CA 0.745 63.633 63.100 -0.353 0.000 0.788 188 P CB 0.695 32.351 31.700 -0.074 0.000 0.949 189 G N -0.034 108.667 108.800 -0.164 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 0.307 175.150 174.900 -0.095 0.000 0.976 189 G CA 0.567 45.623 45.100 -0.073 0.000 0.655 189 G HN 0.868 nan 8.290 nan 0.000 0.533 190 T N -2.523 111.935 114.554 -0.160 0.000 2.918 190 T HA 0.586 4.936 4.350 0.000 0.000 0.283 190 T C 0.941 175.565 174.700 -0.126 0.000 1.001 190 T CA 0.157 62.176 62.100 -0.136 0.000 1.041 190 T CB 1.729 70.499 68.868 -0.163 0.000 1.028 190 T HN -0.108 nan 8.240 nan 0.000 0.511 191 D N 0.847 121.194 120.400 -0.088 0.000 2.144 191 D HA -0.077 4.563 4.640 0.000 0.000 0.199 191 D C 1.896 178.137 176.300 -0.098 0.000 0.984 191 D CA 1.332 55.289 54.000 -0.072 0.000 0.834 191 D CB -0.100 40.673 40.800 -0.045 0.000 0.955 191 D HN 0.741 nan 8.370 nan 0.000 0.465 192 E N 0.763 120.891 120.200 -0.119 0.000 2.051 192 E HA -0.101 4.249 4.350 0.000 0.000 0.192 192 E C 2.223 178.704 176.600 -0.199 0.000 0.991 192 E CA 0.341 56.659 56.400 -0.137 0.000 0.799 192 E CB -0.222 29.399 29.700 -0.132 0.000 0.748 192 E HN 0.288 nan 8.360 nan 0.000 0.449 193 I N 0.376 120.773 120.570 -0.289 0.000 2.394 193 I HA -0.141 4.029 4.170 0.000 0.000 0.251 193 I C 2.055 177.981 176.117 -0.317 0.000 1.136 193 I CA 1.252 62.294 61.300 -0.430 0.000 1.425 193 I CB -0.213 37.344 38.000 -0.738 0.000 1.079 193 I HN 0.203 nan 8.210 nan 0.000 0.425 194 G N -0.074 108.597 108.800 -0.215 0.000 2.421 194 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 194 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 194 G C 1.465 176.303 174.900 -0.103 0.000 1.171 194 G CA 0.294 45.317 45.100 -0.127 0.000 0.775 194 G HN 0.342 nan 8.290 nan 0.000 0.543 195 Q N 0.607 120.353 119.800 -0.091 0.000 2.050 195 Q HA -0.058 4.282 4.340 0.000 0.000 0.202 195 Q C 3.015 178.967 176.000 -0.079 0.000 0.980 195 Q CA 1.509 57.272 55.803 -0.066 0.000 0.840 195 Q CB -0.779 27.926 28.738 -0.055 0.000 0.898 195 Q HN 0.438 nan 8.270 nan 0.000 0.424 196 A N 0.747 123.500 122.820 -0.112 0.000 1.908 196 A HA -0.164 4.156 4.320 0.000 0.000 0.218 196 A C 2.365 179.891 177.584 -0.097 0.000 1.181 196 A CA 2.047 54.020 52.037 -0.107 0.000 0.627 196 A CB -0.838 18.076 19.000 -0.144 0.000 0.818 196 A HN 0.397 nan 8.150 nan 0.000 0.445 197 T N 0.224 114.698 114.554 -0.133 0.000 2.737 197 T HA 0.016 4.366 4.350 0.000 0.000 0.265 197 T C 2.247 176.866 174.700 -0.134 0.000 1.038 197 T CA 1.515 63.514 62.100 -0.169 0.000 1.144 197 T CB -0.464 68.185 68.868 -0.366 0.000 0.866 197 T HN 0.598 nan 8.240 nan 0.000 0.434 198 A N 1.471 124.232 122.820 -0.098 0.000 1.940 198 A HA -0.185 4.135 4.320 0.000 0.000 0.219 198 A C 2.297 179.876 177.584 -0.009 0.000 1.176 198 A CA 1.525 53.550 52.037 -0.021 0.000 0.631 198 A CB -0.636 18.368 19.000 0.007 0.000 0.814 198 A HN 0.550 nan 8.150 nan 0.000 0.446 199 Q N -0.780 119.006 119.800 -0.023 0.000 2.084 199 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 199 Q C 1.926 177.919 176.000 -0.011 0.000 0.978 199 Q CA 1.310 57.103 55.803 -0.016 0.000 0.844 199 Q CB -0.191 28.534 28.738 -0.023 0.000 0.898 199 Q HN 0.602 nan 8.270 nan 0.000 0.426 200 E N 0.376 120.575 120.200 -0.001 0.000 2.153 200 E HA -0.137 4.213 4.350 0.000 0.000 0.194 200 E C 1.895 178.523 176.600 0.046 0.000 0.988 200 E CA 0.812 57.243 56.400 0.051 0.000 0.811 200 E CB -0.090 29.656 29.700 0.078 0.000 0.746 200 E HN 0.382 nan 8.360 nan 0.000 0.466 201 M N 0.619 120.237 119.600 0.030 0.000 2.346 201 M HA -0.152 4.328 4.480 0.000 0.000 0.263 201 M C 1.908 178.212 176.300 0.007 0.000 1.064 201 M CA 1.221 56.546 55.300 0.041 0.000 1.083 201 M CB -0.735 31.904 32.600 0.065 0.000 1.399 201 M HN 0.144 nan 8.290 nan 0.000 0.435 202 Q N -0.179 119.611 119.800 -0.017 0.000 2.224 202 Q HA -0.127 4.213 4.340 0.000 0.000 0.203 202 Q C 1.583 177.528 176.000 -0.093 0.000 0.970 202 Q CA 0.918 56.699 55.803 -0.036 0.000 0.865 202 Q CB 0.123 28.842 28.738 -0.032 0.000 0.922 202 Q HN 0.386 nan 8.270 nan 0.000 0.445 203 K N -0.891 119.389 120.400 -0.199 0.000 2.425 203 K HA 0.181 4.501 4.320 0.000 0.000 0.201 203 K C 0.089 176.298 176.600 -0.651 0.000 1.128 203 K CA 0.384 56.411 56.287 -0.432 0.000 1.000 203 K CB 1.101 33.247 32.500 -0.590 0.000 0.961 203 K HN 0.206 nan 8.250 nan 0.000 0.555 204 H N -0.961 118.122 119.070 0.023 0.000 3.012 204 H HA 0.136 4.692 4.556 0.000 0.000 0.367 204 H C 0.504 175.843 175.328 0.018 0.000 1.211 204 H CA -0.362 55.703 56.048 0.029 0.000 1.139 204 H CB 1.902 31.661 29.762 -0.004 0.000 1.838 204 H HN -0.098 nan 8.280 nan 0.000 0.550 205 S N 0.976 116.766 115.700 0.150 0.000 2.528 205 S HA 0.199 4.669 4.470 0.000 0.000 0.219 205 S C 0.530 175.136 174.600 0.010 0.000 0.985 205 S CA -0.034 58.209 58.200 0.072 0.000 0.914 205 S CB 0.134 63.380 63.200 0.076 0.000 0.776 205 S HN 0.337 nan 8.310 nan 0.000 0.526 206 L N 1.524 122.741 121.223 -0.009 0.000 2.386 206 L HA 0.704 5.044 4.340 0.000 0.000 0.271 206 L C -1.383 175.385 176.870 -0.170 0.000 0.993 206 L CA -0.825 53.926 54.840 -0.149 0.000 0.819 206 L CB 2.417 44.283 42.059 -0.322 0.000 1.294 206 L HN -0.033 nan 8.230 nan 0.000 0.414 207 V N 4.010 123.800 119.914 -0.206 0.000 2.686 207 V HA 0.463 4.583 4.120 0.000 0.000 0.306 207 V C -0.427 175.456 176.094 -0.352 0.000 1.065 207 V CA -0.484 61.667 62.300 -0.247 0.000 0.894 207 V CB 2.400 34.124 31.823 -0.164 0.000 1.004 207 V HN 0.512 nan 8.190 nan 0.000 0.424 208 L N 3.286 124.296 121.223 -0.356 0.000 2.309 208 L HA 0.524 4.864 4.340 0.000 0.000 0.282 208 L C -1.133 175.654 176.870 -0.137 0.000 1.036 208 L CA -0.381 54.251 54.840 -0.347 0.000 0.806 208 L CB 1.702 43.478 42.059 -0.472 0.000 1.220 208 L HN 0.580 nan 8.230 nan 0.000 0.429 209 W N 3.816 124.914 121.300 -0.337 0.000 2.288 209 W HA 0.381 5.041 4.660 0.000 0.000 0.325 209 W C -2.172 174.153 176.519 -0.324 0.000 1.019 209 W CA -3.207 53.923 57.345 -0.357 0.000 1.403 209 W CB 0.158 29.352 29.460 -0.443 0.000 1.226 209 W HN 0.160 nan 8.180 nan 0.000 0.391 210 P HA -0.014 nan 4.420 nan 0.000 0.266 210 P C -0.086 176.872 177.300 -0.570 0.000 1.195 210 P CA 0.386 63.059 63.100 -0.712 0.000 0.768 210 P CB 0.194 31.152 31.700 -1.236 0.000 0.838 211 F N -1.615 118.305 119.950 -0.050 0.000 3.034 211 F HA -0.300 4.227 4.527 0.000 0.000 0.286 211 F C 1.015 176.966 175.800 0.252 0.000 0.804 211 F CA 1.069 59.084 58.000 0.024 0.000 1.161 211 F CB -2.349 36.641 39.000 -0.017 0.000 1.317 211 F HN 0.618 nan 8.300 nan 0.000 0.453 212 H N -1.664 117.504 119.070 0.163 0.000 1.762 212 H HA 0.539 5.095 4.556 0.000 0.000 0.147 212 H C 1.215 176.552 175.328 0.015 0.000 1.063 212 H CA 0.397 56.502 56.048 0.097 0.000 1.081 212 H CB 1.225 31.097 29.762 0.183 0.000 0.814 212 H HN 0.279 nan 8.280 nan 0.000 0.296 213 G N 0.879 109.815 108.800 0.227 0.000 2.360 213 G HA2 0.323 4.283 3.960 0.000 0.000 0.276 213 G HA3 0.323 4.283 3.960 0.000 0.000 0.276 213 G C -2.008 172.820 174.900 -0.120 0.000 1.256 213 G CA 0.013 45.163 45.100 0.083 0.000 0.890 213 G HN 0.385 nan 8.290 nan 0.000 0.486 214 V N -0.287 119.510 119.914 -0.194 0.000 2.914 214 V HA 0.895 5.015 4.120 0.000 0.000 0.314 214 V C -1.729 174.205 176.094 -0.265 0.000 1.084 214 V CA -1.004 61.104 62.300 -0.320 0.000 0.963 214 V CB 1.901 33.514 31.823 -0.350 0.000 1.025 214 V HN 1.067 nan 8.190 nan 0.000 0.432 215 F N 3.680 123.288 119.950 -0.571 0.000 2.539 215 F HA 0.862 5.389 4.527 0.000 0.000 0.318 215 F C 0.146 175.721 175.800 -0.375 0.000 1.135 215 F CA 0.099 57.779 58.000 -0.533 0.000 0.915 215 F CB 1.984 40.475 39.000 -0.848 0.000 1.176 215 F HN 0.723 nan 8.300 nan 0.000 0.440 216 G N 2.209 110.776 108.800 -0.390 0.000 2.574 216 G HA2 0.554 4.514 3.960 0.000 0.000 0.299 216 G HA3 0.554 4.514 3.960 0.000 0.000 0.299 216 G C -1.892 172.841 174.900 -0.279 0.000 1.298 216 G CA -0.871 44.073 45.100 -0.261 0.000 0.952 216 G HN 0.682 nan 8.290 nan 0.000 0.477 217 S N -1.018 114.594 115.700 -0.147 0.000 2.548 217 S HA 0.919 5.389 4.470 0.000 0.000 0.286 217 S C -0.008 174.575 174.600 -0.028 0.000 1.098 217 S CA 0.221 58.353 58.200 -0.114 0.000 0.930 217 S CB 1.660 64.809 63.200 -0.085 0.000 1.070 217 S HN 1.805 nan 8.310 nan 0.000 0.480 218 G N 2.316 111.120 108.800 0.006 0.000 2.550 218 G HA2 0.544 4.504 3.960 0.000 0.000 0.293 218 G HA3 0.544 4.504 3.960 0.000 0.000 0.293 218 G C -2.870 172.073 174.900 0.071 0.000 1.402 218 G CA -0.837 44.292 45.100 0.048 0.000 0.784 218 G HN 0.418 nan 8.290 nan 0.000 0.482 219 P HA 0.117 nan 4.420 nan 0.000 0.227 219 P C 0.809 178.166 177.300 0.094 0.000 1.161 219 P CA 1.261 64.407 63.100 0.077 0.000 0.788 219 P CB 0.352 32.087 31.700 0.058 0.000 0.822 220 T N -4.610 110.008 114.554 0.108 0.000 2.865 220 T HA 0.431 4.781 4.350 0.000 0.000 0.294 220 T C 1.035 175.839 174.700 0.173 0.000 1.119 220 T CA -0.815 61.366 62.100 0.135 0.000 1.007 220 T CB 0.898 69.824 68.868 0.096 0.000 1.225 220 T HN -0.219 nan 8.240 nan 0.000 0.515 221 L N 0.325 121.680 121.223 0.219 0.000 2.017 221 L HA -0.051 4.289 4.340 0.000 0.000 0.208 221 L C 2.344 179.357 176.870 0.240 0.000 1.073 221 L CA 1.603 56.587 54.840 0.240 0.000 0.745 221 L CB -0.564 41.655 42.059 0.266 0.000 0.894 221 L HN 0.707 nan 8.230 nan 0.000 0.432 222 D N 0.044 120.560 120.400 0.194 0.000 2.104 222 D HA -0.196 4.444 4.640 0.000 0.000 0.194 222 D C 2.167 178.584 176.300 0.194 0.000 0.994 222 D CA 1.302 55.401 54.000 0.165 0.000 0.830 222 D CB -0.054 40.809 40.800 0.104 0.000 0.959 222 D HN 0.359 nan 8.370 nan 0.000 0.452 223 E N -0.466 119.827 120.200 0.155 0.000 2.150 223 E HA -0.082 4.268 4.350 0.000 0.000 0.193 223 E C 1.929 178.621 176.600 0.153 0.000 0.985 223 E CA 1.040 57.523 56.400 0.139 0.000 0.814 223 E CB 0.094 29.856 29.700 0.102 0.000 0.752 223 E HN 0.220 nan 8.360 nan 0.000 0.466 224 T N 0.630 115.281 114.554 0.162 0.000 2.812 224 T HA -0.103 4.247 4.350 0.000 0.000 0.264 224 T C 1.486 176.279 174.700 0.154 0.000 1.042 224 T CA 0.633 62.808 62.100 0.124 0.000 1.140 224 T CB -0.337 68.591 68.868 0.100 0.000 0.870 224 T HN 0.156 nan 8.240 nan 0.000 0.445 225 F N 2.084 122.105 119.950 0.117 0.000 2.095 225 F HA -0.020 4.507 4.527 0.000 0.000 0.298 225 F C 2.451 178.356 175.800 0.175 0.000 1.104 225 F CA 1.456 59.561 58.000 0.174 0.000 1.232 225 F CB -0.636 38.475 39.000 0.185 0.000 0.987 225 F HN 0.197 nan 8.300 nan 0.000 0.475 226 G N 0.373 109.424 108.800 0.418 0.000 2.422 226 G HA2 -0.298 3.662 3.960 0.000 0.000 0.218 226 G HA3 -0.298 3.662 3.960 0.000 0.000 0.218 226 G C 1.541 176.551 174.900 0.183 0.000 1.146 226 G CA 0.980 46.261 45.100 0.302 0.000 0.769 226 G HN 0.432 nan 8.290 nan 0.000 0.547 227 L N 0.749 122.053 121.223 0.134 0.000 1.989 227 L HA 0.016 4.356 4.340 0.000 0.000 0.211 227 L C 2.670 179.539 176.870 -0.001 0.000 1.071 227 L CA 1.561 56.459 54.840 0.096 0.000 0.749 227 L CB -0.495 41.600 42.059 0.061 0.000 0.890 227 L HN 0.265 nan 8.230 nan 0.000 0.431 228 I N -0.345 120.166 120.570 -0.099 0.000 2.226 228 I HA -0.263 3.907 4.170 0.000 0.000 0.245 228 I C 2.200 178.183 176.117 -0.223 0.000 1.100 228 I CA 1.552 62.694 61.300 -0.263 0.000 1.374 228 I CB -0.501 37.258 38.000 -0.401 0.000 1.057 228 I HN 0.359 nan 8.210 nan 0.000 0.413 229 D N 0.461 120.837 120.400 -0.040 0.000 2.144 229 D HA -0.154 4.486 4.640 0.000 0.000 0.199 229 D C 2.132 178.525 176.300 0.156 0.000 0.984 229 D CA 1.463 55.574 54.000 0.185 0.000 0.834 229 D CB 0.024 41.035 40.800 0.351 0.000 0.955 229 D HN 0.180 nan 8.370 nan 0.000 0.465 230 T N -0.267 114.379 114.554 0.154 0.000 2.708 230 T HA -0.105 4.245 4.350 0.000 0.000 0.266 230 T C 1.924 176.763 174.700 0.233 0.000 1.037 230 T CA 1.646 63.866 62.100 0.199 0.000 1.146 230 T CB -0.451 68.568 68.868 0.252 0.000 0.865 230 T HN 0.234 nan 8.240 nan 0.000 0.435 231 A N 1.399 124.317 122.820 0.162 0.000 1.902 231 A HA -0.107 4.213 4.320 0.000 0.000 0.217 231 A C 2.208 179.799 177.584 0.010 0.000 1.181 231 A CA 1.970 54.039 52.037 0.054 0.000 0.623 231 A CB -0.584 18.190 19.000 -0.378 0.000 0.818 231 A HN 0.473 nan 8.150 nan 0.000 0.443 232 E N 0.288 120.445 120.200 -0.072 0.000 2.106 232 E HA -0.201 4.149 4.350 0.000 0.000 0.192 232 E C 1.923 178.559 176.600 0.061 0.000 0.984 232 E CA 1.796 58.156 56.400 -0.067 0.000 0.806 232 E CB -0.169 29.407 29.700 -0.207 0.000 0.750 232 E HN 0.440 nan 8.360 nan 0.000 0.458 233 K N 0.091 120.556 120.400 0.108 0.000 2.026 233 K HA -0.037 4.283 4.320 0.000 0.000 0.208 233 K C 2.250 178.897 176.600 0.078 0.000 1.048 233 K CA 1.716 58.069 56.287 0.111 0.000 0.929 233 K CB -0.998 31.576 32.500 0.123 0.000 0.713 233 K HN 0.101 nan 8.250 nan 0.000 0.439 234 S N -0.347 115.411 115.700 0.097 0.000 2.359 234 S HA -0.139 4.331 4.470 0.000 0.000 0.224 234 S C 1.983 176.603 174.600 0.033 0.000 1.035 234 S CA 1.523 59.772 58.200 0.082 0.000 1.018 234 S CB -0.702 62.595 63.200 0.162 0.000 0.876 234 S HN 0.469 nan 8.310 nan 0.000 0.448 235 A N 0.935 123.783 122.820 0.046 0.000 1.917 235 A HA -0.235 4.085 4.320 0.000 0.000 0.219 235 A C 2.188 179.769 177.584 -0.005 0.000 1.182 235 A CA 2.087 54.135 52.037 0.019 0.000 0.633 235 A CB -1.051 17.976 19.000 0.044 0.000 0.819 235 A HN 0.760 nan 8.150 nan 0.000 0.448 236 Q N -0.367 119.444 119.800 0.020 0.000 2.050 236 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 236 Q C 2.030 178.014 176.000 -0.026 0.000 0.980 236 Q CA 2.052 57.866 55.803 0.018 0.000 0.840 236 Q CB -0.237 28.533 28.738 0.053 0.000 0.898 236 Q HN 0.429 nan 8.270 nan 0.000 0.424 237 V N 1.251 121.144 119.914 -0.035 0.000 2.287 237 V HA -0.307 3.813 4.120 0.000 0.000 0.248 237 V C 2.408 178.401 176.094 -0.169 0.000 1.053 237 V CA 1.730 63.987 62.300 -0.071 0.000 1.027 237 V CB -0.600 31.194 31.823 -0.049 0.000 0.646 237 V HN 0.405 nan 8.190 nan 0.000 0.447 238 L N -0.483 120.596 121.223 -0.241 0.000 2.042 238 L HA -0.185 4.155 4.340 0.000 0.000 0.210 238 L C 2.491 178.980 176.870 -0.635 0.000 1.076 238 L CA 1.266 55.763 54.840 -0.571 0.000 0.749 238 L CB -0.764 40.980 42.059 -0.525 0.000 0.893 238 L HN 0.206 nan 8.230 nan 0.000 0.432 239 V N -0.088 119.675 119.914 -0.251 0.000 2.343 239 V HA -0.299 3.821 4.120 0.000 0.000 0.247 239 V C 2.510 178.564 176.094 -0.067 0.000 1.051 239 V CA 1.786 64.040 62.300 -0.076 0.000 1.036 239 V CB -0.514 31.316 31.823 0.012 0.000 0.654 239 V HN 0.425 nan 8.190 nan 0.000 0.451 240 K N -0.326 120.022 120.400 -0.088 0.000 2.002 240 K HA -0.153 4.167 4.320 0.000 0.000 0.209 240 K C 2.068 178.629 176.600 -0.064 0.000 1.048 240 K CA 1.612 57.867 56.287 -0.054 0.000 0.930 240 K CB -0.496 31.977 32.500 -0.046 0.000 0.714 240 K HN 0.326 nan 8.250 nan 0.000 0.438 241 V N 0.866 120.692 119.914 -0.146 0.000 2.287 241 V HA -0.283 3.837 4.120 0.000 0.000 0.248 241 V C 2.035 178.130 176.094 0.002 0.000 1.053 241 V CA 1.760 63.989 62.300 -0.117 0.000 1.027 241 V CB -0.719 30.983 31.823 -0.201 0.000 0.646 241 V HN 0.324 nan 8.190 nan 0.000 0.447 242 Y N 0.311 120.607 120.300 -0.007 0.000 2.224 242 Y HA -0.211 4.339 4.550 0.000 0.000 0.289 242 Y C 2.829 178.727 175.900 -0.003 0.000 1.146 242 Y CA 0.937 59.031 58.100 -0.009 0.000 1.182 242 Y CB -0.357 38.094 38.460 -0.014 0.000 0.983 242 Y HN 0.209 nan 8.280 nan 0.000 0.524 243 S N 0.083 115.864 115.700 0.135 0.000 2.447 243 S HA -0.142 4.328 4.470 0.000 0.000 0.233 243 S C 1.622 176.254 174.600 0.053 0.000 1.006 243 S CA 1.081 59.327 58.200 0.077 0.000 0.957 243 S CB -0.243 62.986 63.200 0.048 0.000 0.773 243 S HN 0.439 nan 8.310 nan 0.000 0.507 244 M N 0.176 119.805 119.600 0.048 0.000 2.561 244 M HA 0.194 4.674 4.480 0.000 0.000 0.238 244 M C 1.396 177.722 176.300 0.043 0.000 1.131 244 M CA 0.461 55.781 55.300 0.034 0.000 1.046 244 M CB 0.419 33.031 32.600 0.020 0.000 1.532 244 M HN 0.475 nan 8.290 nan 0.000 0.497 245 G N 0.307 109.146 108.800 0.064 0.000 2.175 245 G HA2 0.044 4.004 3.960 0.000 0.000 0.182 245 G HA3 0.044 4.004 3.960 0.000 0.000 0.182 245 G C 0.335 175.280 174.900 0.074 0.000 1.003 245 G CA -0.330 44.804 45.100 0.057 0.000 0.666 245 G HN 0.864 nan 8.290 nan 0.000 0.506 246 G N -0.880 107.993 108.800 0.122 0.000 2.603 246 G HA2 0.213 4.173 3.960 0.000 0.000 0.686 246 G HA3 0.213 4.173 3.960 0.000 0.000 0.686 246 G C -0.081 174.884 174.900 0.107 0.000 1.286 246 G CA -0.140 45.058 45.100 0.163 0.000 0.871 246 G HN 1.019 nan 8.290 nan 0.000 0.568 247 M N 0.959 120.628 119.600 0.116 0.000 2.188 247 M HA 0.249 4.729 4.480 0.000 0.000 0.354 247 M C 1.631 177.959 176.300 0.047 0.000 1.342 247 M CA 0.041 55.383 55.300 0.069 0.000 1.117 247 M CB 1.284 33.930 32.600 0.077 0.000 1.670 247 M HN 0.686 nan 8.290 nan 0.000 0.466 248 K N 2.660 123.080 120.400 0.033 0.000 2.211 248 K HA 0.001 4.321 4.320 0.000 0.000 0.201 248 K C 0.173 176.787 176.600 0.023 0.000 1.052 248 K CA 0.923 57.225 56.287 0.025 0.000 0.973 248 K CB 0.618 33.130 32.500 0.019 0.000 0.766 248 K HN 0.764 nan 8.250 nan 0.000 0.466 249 Q N -0.617 119.197 119.800 0.023 0.000 2.534 249 Q HA 0.317 4.657 4.340 0.000 0.000 0.290 249 Q C -1.164 174.851 176.000 0.024 0.000 0.991 249 Q CA -0.812 55.004 55.803 0.022 0.000 0.783 249 Q CB 1.982 30.730 28.738 0.017 0.000 1.470 249 Q HN -0.008 nan 8.270 nan 0.000 0.406 250 T N -0.605 113.964 114.554 0.026 0.000 2.693 250 T HA 0.506 4.856 4.350 0.000 0.000 0.304 250 T C -1.027 173.691 174.700 0.030 0.000 1.471 250 T CA -0.732 61.385 62.100 0.029 0.000 0.993 250 T CB 1.041 69.933 68.868 0.040 0.000 1.554 250 T HN 0.553 nan 8.240 nan 0.000 0.496 251 I N 3.516 124.107 120.570 0.034 0.000 2.598 251 I HA 0.229 4.399 4.170 0.000 0.000 0.284 251 I C 1.192 177.336 176.117 0.045 0.000 1.140 251 I CA -0.235 61.086 61.300 0.034 0.000 1.420 251 I CB 0.794 38.814 38.000 0.034 0.000 1.387 251 I HN 0.659 nan 8.210 nan 0.000 0.553 252 S N 6.304 122.026 115.700 0.037 0.000 2.652 252 S HA 0.276 4.746 4.470 0.000 0.000 0.270 252 S C 1.112 175.741 174.600 0.048 0.000 1.243 252 S CA -0.750 57.474 58.200 0.041 0.000 0.999 252 S CB 1.750 64.967 63.200 0.030 0.000 0.973 252 S HN 0.754 nan 8.310 nan 0.000 0.544 253 R N 0.368 120.901 120.500 0.055 0.000 2.103 253 R HA -0.166 4.174 4.340 0.000 0.000 0.242 253 R C 1.690 178.013 176.300 0.039 0.000 1.142 253 R CA 1.952 58.089 56.100 0.061 0.000 0.960 253 R CB -0.503 29.834 30.300 0.060 0.000 0.858 253 R HN 0.784 nan 8.270 nan 0.000 0.439 254 E N 0.509 120.726 120.200 0.029 0.000 2.110 254 E HA -0.162 4.188 4.350 0.000 0.000 0.193 254 E C 1.786 178.392 176.600 0.011 0.000 0.988 254 E CA 1.567 57.978 56.400 0.019 0.000 0.804 254 E CB 0.028 29.737 29.700 0.016 0.000 0.745 254 E HN 0.455 nan 8.360 nan 0.000 0.458 255 E N -0.216 119.991 120.200 0.012 0.000 2.072 255 E HA -0.140 4.210 4.350 0.000 0.000 0.191 255 E C 2.127 178.720 176.600 -0.012 0.000 0.985 255 E CA 0.817 57.219 56.400 0.004 0.000 0.801 255 E CB -0.110 29.594 29.700 0.008 0.000 0.750 255 E HN 0.220 nan 8.360 nan 0.000 0.452 256 L N 0.677 121.890 121.223 -0.015 0.000 2.046 256 L HA -0.194 4.146 4.340 0.000 0.000 0.208 256 L C 2.429 179.251 176.870 -0.081 0.000 1.077 256 L CA 0.923 55.724 54.840 -0.065 0.000 0.747 256 L CB -0.371 41.673 42.059 -0.025 0.000 0.896 256 L HN 0.172 nan 8.230 nan 0.000 0.432 257 I N -0.047 120.504 120.570 -0.032 0.000 2.163 257 I HA -0.322 3.848 4.170 0.000 0.000 0.243 257 I C 2.803 178.906 176.117 -0.023 0.000 1.085 257 I CA 1.368 62.653 61.300 -0.024 0.000 1.347 257 I CB -0.507 37.494 38.000 0.001 0.000 1.044 257 I HN 0.213 nan 8.210 nan 0.000 0.408 258 A N 0.511 123.324 122.820 -0.012 0.000 1.933 258 A HA -0.202 4.118 4.320 0.000 0.000 0.218 258 A C 2.251 179.843 177.584 0.013 0.000 1.175 258 A CA 1.455 53.490 52.037 -0.003 0.000 0.628 258 A CB -0.770 18.230 19.000 0.001 0.000 0.814 258 A HN 0.384 nan 8.150 nan 0.000 0.444 259 L N 0.157 121.387 121.223 0.012 0.000 2.017 259 L HA -0.053 4.287 4.340 0.000 0.000 0.208 259 L C 2.414 179.341 176.870 0.095 0.000 1.073 259 L CA 2.409 57.288 54.840 0.066 0.000 0.745 259 L CB -1.065 40.970 42.059 -0.040 0.000 0.894 259 L HN 0.301 nan 8.230 nan 0.000 0.432 260 G N -0.945 107.837 108.800 -0.031 0.000 2.418 260 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 260 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 260 G C 1.681 176.590 174.900 0.016 0.000 1.158 260 G CA 0.825 45.899 45.100 -0.043 0.000 0.771 260 G HN 0.406 nan 8.290 nan 0.000 0.545 261 K N -0.043 120.358 120.400 0.002 0.000 2.026 261 K HA -0.104 4.216 4.320 0.000 0.000 0.208 261 K C 2.586 179.169 176.600 -0.027 0.000 1.048 261 K CA 1.280 57.561 56.287 -0.009 0.000 0.929 261 K CB -0.124 32.367 32.500 -0.016 0.000 0.713 261 K HN 0.140 nan 8.250 nan 0.000 0.439 262 R N 0.673 121.152 120.500 -0.035 0.000 2.096 262 R HA -0.098 4.242 4.340 0.000 0.000 0.235 262 R C 1.456 177.569 176.300 -0.312 0.000 1.127 262 R CA 1.561 57.557 56.100 -0.173 0.000 0.968 262 R CB -0.345 29.832 30.300 -0.205 0.000 0.861 262 R HN 0.099 nan 8.270 nan 0.000 0.440 263 F N -0.326 119.588 119.950 -0.061 0.000 2.765 263 F HA 0.333 4.860 4.527 0.000 0.000 0.302 263 F C 1.308 177.077 175.800 -0.051 0.000 1.111 263 F CA 0.504 58.468 58.000 -0.059 0.000 1.359 263 F CB 0.534 39.488 39.000 -0.078 0.000 1.097 263 F HN 0.291 nan 8.300 nan 0.000 0.577 264 G N 1.625 110.458 108.800 0.054 0.000 2.273 264 G HA2 -0.180 3.780 3.960 0.000 0.000 0.280 264 G HA3 -0.180 3.780 3.960 0.000 0.000 0.280 264 G C -0.089 174.833 174.900 0.037 0.000 1.047 264 G CA 0.286 45.402 45.100 0.027 0.000 0.869 264 G HN 0.485 nan 8.290 nan 0.000 0.502 265 V N -3.649 116.285 119.914 0.033 0.000 2.919 265 V HA 0.954 5.074 4.120 0.000 0.000 0.316 265 V C 0.246 176.336 176.094 -0.007 0.000 1.077 265 V CA -0.469 61.836 62.300 0.008 0.000 0.977 265 V CB 2.238 34.048 31.823 -0.022 0.000 1.039 265 V HN 0.416 nan 8.190 nan 0.000 0.441 266 T N 3.663 118.220 114.554 0.005 0.000 2.947 266 T HA 0.506 4.857 4.350 0.000 0.000 0.337 266 T C -2.637 172.082 174.700 0.033 0.000 1.139 266 T CA -0.764 61.346 62.100 0.016 0.000 0.992 266 T CB 0.684 69.571 68.868 0.033 0.000 1.043 266 T HN 0.718 nan 8.240 nan 0.000 0.498 267 P HA 0.184 nan 4.420 nan 0.000 0.271 267 P C 0.031 177.479 177.300 0.247 0.000 1.216 267 P CA -0.913 62.200 63.100 0.023 0.000 0.771 267 P CB 0.441 31.997 31.700 -0.240 0.000 0.864 268 L N 2.907 124.403 121.223 0.454 0.000 2.737 268 L HA -0.038 4.302 4.340 0.000 0.000 0.279 268 L C 1.335 178.391 176.870 0.311 0.000 1.200 268 L CA 0.597 55.653 54.840 0.359 0.000 0.952 268 L CB -0.431 41.837 42.059 0.347 0.000 1.240 268 L HN 0.555 nan 8.230 nan 0.000 0.486 269 A N 3.217 126.149 122.820 0.187 0.000 1.930 269 A HA -0.133 4.187 4.320 0.000 0.000 0.217 269 A C 2.155 179.818 177.584 0.132 0.000 1.175 269 A CA 1.628 53.753 52.037 0.147 0.000 0.627 269 A CB -0.780 18.277 19.000 0.095 0.000 0.815 269 A HN 0.984 nan 8.150 nan 0.000 0.443 270 S N 0.393 116.157 115.700 0.106 0.000 2.368 270 S HA 0.006 4.476 4.470 0.000 0.000 0.225 270 S C 2.111 176.749 174.600 0.063 0.000 1.030 270 S CA 1.294 59.537 58.200 0.071 0.000 0.999 270 S CB -0.736 62.493 63.200 0.049 0.000 0.844 270 S HN 0.862 nan 8.310 nan 0.000 0.459 271 A N 1.472 124.321 122.820 0.048 0.000 1.930 271 A HA 0.156 4.476 4.320 0.000 0.000 0.217 271 A C 2.201 179.885 177.584 0.166 0.000 1.175 271 A CA 1.369 53.387 52.037 -0.032 0.000 0.627 271 A CB -0.762 17.995 19.000 -0.405 0.000 0.815 271 A HN 0.474 nan 8.150 nan 0.000 0.443 272 L N -0.535 120.891 121.223 0.339 0.000 2.156 272 L HA 0.085 4.425 4.340 0.000 0.000 0.208 272 L C 2.528 179.506 176.870 0.180 0.000 1.095 272 L CA 1.758 56.807 54.840 0.349 0.000 0.770 272 L CB -0.566 41.663 42.059 0.284 0.000 0.914 272 L HN 0.321 nan 8.230 nan 0.000 0.439 273 A N -1.011 121.887 122.820 0.130 0.000 2.119 273 A HA 0.085 4.405 4.320 0.000 0.000 0.216 273 A C 1.343 178.970 177.584 0.070 0.000 1.152 273 A CA 0.176 52.264 52.037 0.085 0.000 0.708 273 A CB -0.611 18.429 19.000 0.068 0.000 0.805 273 A HN 0.370 nan 8.150 nan 0.000 0.460 274 L N 0.000 121.267 121.223 0.074 0.000 2.949 274 L HA 0.000 4.340 4.340 0.000 0.000 0.249 274 L CA 0.000 54.872 54.840 0.054 0.000 0.813 274 L CB 0.000 42.085 42.059 0.043 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502