REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1gt7_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQNITQSWFV QGMIKATTDA WLKGWDERNG GNLTLRLDDA DIAPYHDNFH DATA SEQUENCE QQPRYIPLSQ PMPLLANTPF IVTGSGKFFR NVQLDPAANL GIVKVDSDGA DATA SEQUENCE GYHILWGLTN EAVPTSELPA HFLSHCERIK ATNGKDRVIM HCHATNLIAL DATA SEQUENCE TYVLENDTAV FTRQLWEGST ECLVVFPDGV GILPWMVPGT DEIGQATAQE DATA SEQUENCE MQKHSLVLWP FHGVFGSGPT LDETFGLIDT AEKSAQVLVK VYSMGGMKQT DATA SEQUENCE ISREELIALG KRFGVTPLAS ALAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.064 0.000 1.302 2 Q N 2.950 122.755 119.800 0.008 0.000 2.315 2 Q HA 0.101 4.441 4.340 0.000 0.000 0.289 2 Q C -0.614 175.452 176.000 0.111 0.000 1.044 2 Q CA 0.179 56.013 55.803 0.052 0.000 0.920 2 Q CB 0.554 29.335 28.738 0.072 0.000 1.214 2 Q HN 0.748 nan 8.270 nan 0.000 0.392 3 N N 3.874 122.608 118.700 0.057 0.000 2.518 3 N HA -0.060 4.680 4.740 0.000 0.000 0.266 3 N C 0.988 176.442 175.510 -0.094 0.000 1.196 3 N CA 0.159 53.223 53.050 0.023 0.000 0.947 3 N CB 0.614 39.102 38.487 0.003 0.000 1.098 3 N HN 0.843 nan 8.380 nan 0.000 0.450 4 I N 2.577 122.993 120.570 -0.257 0.000 2.399 4 I HA -0.319 3.852 4.170 0.000 0.000 0.254 4 I C 2.024 177.650 176.117 -0.820 0.000 1.146 4 I CA 1.532 62.319 61.300 -0.854 0.000 1.412 4 I CB -0.134 37.303 38.000 -0.938 0.000 1.076 4 I HN 0.748 nan 8.210 nan 0.000 0.432 5 T N -1.786 112.490 114.554 -0.463 0.000 2.897 5 T HA -0.186 4.164 4.350 0.000 0.000 0.271 5 T C 1.564 176.077 174.700 -0.312 0.000 1.084 5 T CA 0.922 62.835 62.100 -0.313 0.000 1.123 5 T CB -0.222 68.604 68.868 -0.071 0.000 0.865 5 T HN 0.369 nan 8.240 nan 0.000 0.496 6 Q N 1.771 121.395 119.800 -0.294 0.000 2.360 6 Q HA 0.251 4.591 4.340 0.000 0.000 0.202 6 Q C 1.230 177.061 176.000 -0.281 0.000 0.915 6 Q CA 0.154 55.831 55.803 -0.210 0.000 0.943 6 Q CB 0.229 28.911 28.738 -0.094 0.000 1.064 6 Q HN 0.823 nan 8.270 nan 0.000 0.511 7 S N 0.320 115.673 115.700 -0.578 0.000 2.580 7 S HA 0.019 4.490 4.470 0.000 0.000 0.266 7 S C 1.215 175.459 174.600 -0.594 0.000 1.354 7 S CA -0.577 57.178 58.200 -0.742 0.000 1.008 7 S CB 0.373 62.533 63.200 -1.734 0.000 0.898 7 S HN 0.570 nan 8.310 nan 0.000 0.555 8 W N 2.046 123.103 121.300 -0.405 0.000 2.363 8 W HA -0.155 4.505 4.660 0.000 0.000 0.296 8 W C 1.459 177.864 176.519 -0.190 0.000 1.212 8 W CA 1.070 58.302 57.345 -0.188 0.000 1.260 8 W CB -1.110 28.348 29.460 -0.004 0.000 1.131 8 W HN 0.813 nan 8.180 nan 0.000 0.530 9 F N 0.906 120.171 119.950 -1.142 0.000 2.206 9 F HA 0.023 4.550 4.527 0.000 0.000 0.298 9 F C 2.214 177.712 175.800 -0.504 0.000 1.090 9 F CA 1.043 58.366 58.000 -1.128 0.000 1.323 9 F CB -1.631 36.448 39.000 -1.535 0.000 1.028 9 F HN -0.247 nan 8.300 nan 0.000 0.492 10 V N 0.710 120.133 119.914 -0.818 0.000 2.358 10 V HA -0.213 3.907 4.120 0.000 0.000 0.246 10 V C 2.614 178.554 176.094 -0.256 0.000 1.047 10 V CA 1.762 63.812 62.300 -0.417 0.000 1.035 10 V CB -0.724 30.794 31.823 -0.508 0.000 0.658 10 V HN 0.365 nan 8.190 nan 0.000 0.452 11 Q N 0.259 119.899 119.800 -0.266 0.000 2.119 11 Q HA -0.116 4.224 4.340 0.000 0.000 0.201 11 Q C 2.401 178.365 176.000 -0.059 0.000 0.972 11 Q CA 1.853 57.578 55.803 -0.130 0.000 0.847 11 Q CB -0.763 27.918 28.738 -0.095 0.000 0.903 11 Q HN 0.678 nan 8.270 nan 0.000 0.433 12 G N 0.356 109.146 108.800 -0.016 0.000 2.408 12 G HA2 -0.191 3.769 3.960 0.000 0.000 0.217 12 G HA3 -0.191 3.769 3.960 0.000 0.000 0.217 12 G C 1.459 176.365 174.900 0.009 0.000 1.150 12 G CA 0.454 45.589 45.100 0.058 0.000 0.776 12 G HN 0.162 nan 8.290 nan 0.000 0.542 13 M N 0.328 119.912 119.600 -0.026 0.000 2.175 13 M HA 0.088 4.568 4.480 0.000 0.000 0.264 13 M C 2.621 178.868 176.300 -0.087 0.000 1.063 13 M CA 0.898 56.171 55.300 -0.045 0.000 1.119 13 M CB -0.855 31.724 32.600 -0.035 0.000 1.377 13 M HN 0.227 nan 8.290 nan 0.000 0.415 14 I N 0.007 120.530 120.570 -0.077 0.000 2.226 14 I HA -0.334 3.837 4.170 0.000 0.000 0.245 14 I C 2.644 178.717 176.117 -0.073 0.000 1.100 14 I CA 1.314 62.569 61.300 -0.076 0.000 1.374 14 I CB -0.479 37.483 38.000 -0.062 0.000 1.057 14 I HN 0.336 nan 8.210 nan 0.000 0.413 15 K N 1.264 121.624 120.400 -0.067 0.000 2.026 15 K HA -0.207 4.114 4.320 0.000 0.000 0.208 15 K C 2.220 178.746 176.600 -0.122 0.000 1.048 15 K CA 1.666 57.903 56.287 -0.084 0.000 0.929 15 K CB -0.125 32.328 32.500 -0.078 0.000 0.713 15 K HN 0.293 nan 8.250 nan 0.000 0.439 16 A N 0.764 123.523 122.820 -0.102 0.000 1.873 16 A HA -0.149 4.171 4.320 0.000 0.000 0.215 16 A C 2.223 179.812 177.584 0.008 0.000 1.186 16 A CA 2.342 54.339 52.037 -0.066 0.000 0.616 16 A CB -1.197 17.835 19.000 0.053 0.000 0.823 16 A HN 0.647 nan 8.150 nan 0.000 0.442 17 T N -3.005 111.458 114.554 -0.152 0.000 2.821 17 T HA -0.121 4.230 4.350 0.000 0.000 0.267 17 T C 1.780 176.515 174.700 0.058 0.000 1.046 17 T CA 2.017 63.913 62.100 -0.340 0.000 1.139 17 T CB -1.001 67.391 68.868 -0.794 0.000 0.871 17 T HN 0.334 nan 8.240 nan 0.000 0.454 18 T N 1.891 116.469 114.554 0.040 0.000 2.777 18 T HA -0.069 4.282 4.350 0.000 0.000 0.266 18 T C 1.679 176.475 174.700 0.161 0.000 1.040 18 T CA 1.370 63.554 62.100 0.140 0.000 1.141 18 T CB -0.513 68.390 68.868 0.059 0.000 0.868 18 T HN 0.375 nan 8.240 nan 0.000 0.444 19 D N 1.416 121.839 120.400 0.039 0.000 2.097 19 D HA 0.021 4.662 4.640 0.000 0.000 0.195 19 D C 2.376 178.734 176.300 0.097 0.000 0.989 19 D CA 1.240 55.218 54.000 -0.037 0.000 0.827 19 D CB -0.491 40.079 40.800 -0.383 0.000 0.966 19 D HN 0.388 nan 8.370 nan 0.000 0.456 20 A N 0.976 123.998 122.820 0.336 0.000 1.933 20 A HA -0.161 4.159 4.320 0.000 0.000 0.218 20 A C 2.137 179.817 177.584 0.160 0.000 1.175 20 A CA 1.212 53.434 52.037 0.308 0.000 0.628 20 A CB -1.174 18.242 19.000 0.692 0.000 0.814 20 A HN 0.522 nan 8.150 nan 0.000 0.444 21 W N 0.824 122.213 121.300 0.150 0.000 2.355 21 W HA -0.184 4.476 4.660 0.000 0.000 0.309 21 W C 1.434 177.928 176.519 -0.040 0.000 1.206 21 W CA 1.704 59.095 57.345 0.077 0.000 1.284 21 W CB -0.454 29.080 29.460 0.123 0.000 1.145 21 W HN 0.290 nan 8.180 nan 0.000 0.502 22 L N 1.228 122.291 121.223 -0.267 0.000 2.191 22 L HA -0.214 4.126 4.340 0.000 0.000 0.212 22 L C 2.590 179.179 176.870 -0.469 0.000 1.103 22 L CA 1.096 55.684 54.840 -0.419 0.000 0.769 22 L CB -0.773 41.190 42.059 -0.159 0.000 0.908 22 L HN -0.184 nan 8.230 nan 0.000 0.438 23 K N 0.275 120.346 120.400 -0.549 0.000 2.365 23 K HA 0.026 4.346 4.320 0.000 0.000 0.199 23 K C 1.349 177.573 176.600 -0.627 0.000 1.045 23 K CA 0.931 56.745 56.287 -0.789 0.000 0.962 23 K CB -0.195 31.239 32.500 -1.776 0.000 0.759 23 K HN 0.403 nan 8.250 nan 0.000 0.469 24 G N 0.516 109.005 108.800 -0.519 0.000 2.149 24 G HA2 -0.155 3.805 3.960 0.000 0.000 0.235 24 G HA3 -0.155 3.805 3.960 0.000 0.000 0.235 24 G C 0.158 175.066 174.900 0.014 0.000 1.018 24 G CA 0.088 45.004 45.100 -0.307 0.000 0.728 24 G HN 0.207 nan 8.290 nan 0.000 0.508 25 W N 0.497 121.732 121.300 -0.108 0.000 3.278 25 W HA 0.390 5.050 4.660 0.001 0.000 0.308 25 W C 0.348 176.764 176.519 -0.173 0.000 1.253 25 W CA -0.171 57.115 57.345 -0.099 0.000 1.759 25 W CB 0.272 29.669 29.460 -0.106 0.000 1.093 25 W HN 0.298 nan 8.180 nan 0.000 0.648 26 D N 1.642 122.069 120.400 0.046 0.000 2.849 26 D HA -0.017 4.623 4.640 0.000 0.000 0.314 26 D C 0.234 176.544 176.300 0.017 0.000 1.210 26 D CA 0.067 53.970 54.000 -0.162 0.000 0.756 26 D CB 1.013 41.584 40.800 -0.382 0.000 1.222 26 D HN 0.057 nan 8.370 nan 0.000 0.521 27 E N 1.052 121.266 120.200 0.023 0.000 2.418 27 E HA 0.051 4.401 4.350 0.000 0.000 0.261 27 E C 0.857 177.342 176.600 -0.191 0.000 1.070 27 E CA -0.059 56.373 56.400 0.055 0.000 0.931 27 E CB 1.801 31.526 29.700 0.042 0.000 0.954 27 E HN 0.266 nan 8.360 nan 0.000 0.439 28 R N 1.344 121.581 120.500 -0.438 0.000 3.772 28 R HA -0.308 4.032 4.340 0.000 0.000 0.480 28 R C 1.045 176.716 176.300 -1.050 0.000 0.241 28 R CA 2.411 57.896 56.100 -1.025 0.000 1.508 28 R CB -1.328 28.700 30.300 -0.453 0.000 0.956 28 R HN 0.954 nan 8.270 nan 0.000 0.583 29 N N 0.915 119.322 118.700 -0.489 0.000 2.214 29 N HA 0.085 4.825 4.740 0.000 0.000 0.214 29 N C 0.172 175.559 175.510 -0.204 0.000 1.132 29 N CA 0.599 53.540 53.050 -0.182 0.000 0.856 29 N CB 0.618 39.144 38.487 0.065 0.000 1.020 29 N HN 0.539 nan 8.380 nan 0.000 0.509 30 G N 0.114 108.721 108.800 -0.321 0.000 2.305 30 G HA2 0.408 4.368 3.960 0.000 0.000 0.243 30 G HA3 0.408 4.368 3.960 0.000 0.000 0.243 30 G C 0.604 174.961 174.900 -0.905 0.000 1.288 30 G CA 0.537 45.285 45.100 -0.586 0.000 0.901 30 G HN 0.593 nan 8.290 nan 0.000 0.516 31 G N 1.725 110.031 108.800 -0.823 0.000 2.663 31 G HA2 0.318 4.278 3.960 0.000 0.000 0.686 31 G HA3 0.318 4.278 3.960 0.000 0.000 0.686 31 G C -0.723 174.069 174.900 -0.180 0.000 1.288 31 G CA -0.242 44.408 45.100 -0.750 0.000 0.836 31 G HN 2.032 nan 8.290 nan 0.000 0.584 32 N N -1.293 117.492 118.700 0.142 0.000 2.815 32 N HA 0.690 5.430 4.740 0.000 0.000 0.253 32 N C -1.286 174.402 175.510 0.297 0.000 1.202 32 N CA -0.928 52.298 53.050 0.293 0.000 0.925 32 N CB 1.737 40.310 38.487 0.143 0.000 1.622 32 N HN 0.937 nan 8.380 nan 0.000 0.497 33 L N 0.631 121.947 121.223 0.155 0.000 2.431 33 L HA 0.828 5.168 4.340 0.000 0.000 0.266 33 L C -1.236 175.671 176.870 0.061 0.000 0.978 33 L CA -0.440 54.502 54.840 0.170 0.000 0.822 33 L CB 2.203 44.321 42.059 0.098 0.000 1.310 33 L HN 1.025 nan 8.230 nan 0.000 0.409 34 T N 1.807 116.500 114.554 0.232 0.000 2.921 34 T HA 0.594 4.945 4.350 0.000 0.000 0.297 34 T C -1.154 173.834 174.700 0.481 0.000 1.013 34 T CA -0.651 61.626 62.100 0.295 0.000 0.990 34 T CB 1.969 71.022 68.868 0.308 0.000 1.023 34 T HN 0.403 nan 8.240 nan 0.000 0.447 35 L N 2.087 123.540 121.223 0.384 0.000 2.381 35 L HA 0.682 5.023 4.340 0.000 0.000 0.274 35 L C -0.014 176.986 176.870 0.216 0.000 0.988 35 L CA -0.862 54.178 54.840 0.333 0.000 0.824 35 L CB 1.884 44.067 42.059 0.207 0.000 1.263 35 L HN 0.876 nan 8.230 nan 0.000 0.410 36 R N 4.335 124.885 120.500 0.083 0.000 2.442 36 R HA 0.573 4.913 4.340 0.000 0.000 0.291 36 R C -1.088 175.037 176.300 -0.292 0.000 1.069 36 R CA -0.070 55.757 56.100 -0.455 0.000 1.022 36 R CB 0.409 30.438 30.300 -0.451 0.000 0.976 36 R HN 0.826 nan 8.270 nan 0.000 0.443 37 L N 1.978 122.949 121.223 -0.420 0.000 2.267 37 L HA 0.524 4.864 4.340 0.000 0.000 0.264 37 L C -0.393 176.349 176.870 -0.212 0.000 1.021 37 L CA -1.189 53.501 54.840 -0.249 0.000 0.861 37 L CB 1.641 43.466 42.059 -0.390 0.000 1.443 37 L HN 0.614 nan 8.230 nan 0.000 0.475 38 D N -1.151 119.186 120.400 -0.106 0.000 2.414 38 D HA 0.168 4.809 4.640 0.000 0.000 0.241 38 D C 0.071 176.345 176.300 -0.042 0.000 1.008 38 D CA -0.469 53.494 54.000 -0.062 0.000 1.001 38 D CB 1.538 42.344 40.800 0.009 0.000 1.277 38 D HN 0.379 nan 8.370 nan 0.000 0.538 39 D N 0.383 120.778 120.400 -0.009 0.000 2.149 39 D HA -0.133 4.507 4.640 0.000 0.000 0.198 39 D C 1.686 178.033 176.300 0.078 0.000 0.990 39 D CA 1.050 55.072 54.000 0.037 0.000 0.839 39 D CB 0.090 40.916 40.800 0.044 0.000 0.948 39 D HN 0.415 nan 8.370 nan 0.000 0.460 40 A N 1.473 124.338 122.820 0.074 0.000 1.902 40 A HA -0.198 4.122 4.320 0.000 0.000 0.217 40 A C 1.837 179.522 177.584 0.168 0.000 1.181 40 A CA 1.622 53.720 52.037 0.101 0.000 0.623 40 A CB -0.340 18.710 19.000 0.082 0.000 0.818 40 A HN 0.060 nan 8.150 nan 0.000 0.443 41 D N 0.183 120.696 120.400 0.187 0.000 2.123 41 D HA -0.168 4.473 4.640 0.000 0.000 0.196 41 D C 1.811 178.292 176.300 0.302 0.000 0.992 41 D CA 1.941 56.123 54.000 0.304 0.000 0.833 41 D CB -0.336 40.534 40.800 0.117 0.000 0.954 41 D HN 0.772 nan 8.370 nan 0.000 0.455 42 I N -2.750 117.922 120.570 0.171 0.000 3.941 42 I HA 0.302 4.473 4.170 0.000 0.000 0.321 42 I C 2.143 178.489 176.117 0.382 0.000 1.284 42 I CA -0.007 61.490 61.300 0.328 0.000 1.226 42 I CB 0.101 38.226 38.000 0.209 0.000 1.045 42 I HN -0.225 nan 8.210 nan 0.000 0.420 43 A N 2.861 125.843 122.820 0.270 0.000 1.903 43 A HA -0.103 4.218 4.320 0.000 0.000 0.219 43 A C 0.283 177.906 177.584 0.065 0.000 1.191 43 A CA 2.096 54.259 52.037 0.209 0.000 0.638 43 A CB -2.125 16.935 19.000 0.100 0.000 0.823 43 A HN 0.432 nan 8.150 nan 0.000 0.451 44 P HA -0.107 nan 4.420 nan 0.000 0.225 44 P C 0.098 177.093 177.300 -0.509 0.000 1.148 44 P CA 0.956 63.827 63.100 -0.382 0.000 0.779 44 P CB -0.161 31.145 31.700 -0.655 0.000 0.780 45 Y N -3.222 117.038 120.300 -0.066 0.000 2.658 45 Y HA 0.140 4.690 4.550 0.000 0.000 0.276 45 Y C 1.750 177.237 175.900 -0.689 0.000 1.167 45 Y CA -0.226 57.722 58.100 -0.252 0.000 1.230 45 Y CB -0.761 37.603 38.460 -0.159 0.000 1.144 45 Y HN 0.028 nan 8.280 nan 0.000 0.529 46 H N -0.058 118.570 119.070 -0.737 0.000 2.426 46 H HA -0.167 4.389 4.556 0.000 0.000 0.298 46 H C 1.393 176.438 175.328 -0.472 0.000 1.107 46 H CA 1.826 57.343 56.048 -0.886 0.000 1.298 46 H CB -0.085 29.458 29.762 -0.365 0.000 1.377 46 H HN 0.302 nan 8.280 nan 0.000 0.519 47 D N -0.197 120.117 120.400 -0.143 0.000 2.271 47 D HA -0.123 4.517 4.640 0.000 0.000 0.207 47 D C 0.927 177.220 176.300 -0.011 0.000 0.983 47 D CA 1.096 55.069 54.000 -0.046 0.000 0.878 47 D CB -0.353 40.434 40.800 -0.021 0.000 0.920 47 D HN 0.543 nan 8.370 nan 0.000 0.479 48 N N -0.931 117.734 118.700 -0.059 0.000 2.280 48 N HA 0.031 4.772 4.740 0.000 0.000 0.192 48 N C -0.459 175.256 175.510 0.342 0.000 1.109 48 N CA -0.303 52.821 53.050 0.124 0.000 0.855 48 N CB 0.332 38.874 38.487 0.092 0.000 0.974 48 N HN -0.054 nan 8.380 nan 0.000 0.482 49 F N 1.654 121.637 119.950 0.056 0.000 2.467 49 F HA 0.169 4.697 4.527 0.000 0.000 0.362 49 F C 1.114 176.944 175.800 0.050 0.000 1.090 49 F CA -1.347 56.666 58.000 0.021 0.000 1.202 49 F CB -0.374 38.595 39.000 -0.052 0.000 1.113 49 F HN 0.049 nan 8.300 nan 0.000 0.541 50 H N 2.795 122.043 119.070 0.296 0.000 2.972 50 H HA -0.026 4.530 4.556 0.000 0.000 0.343 50 H C 1.181 176.598 175.328 0.148 0.000 1.054 50 H CA -0.040 56.109 56.048 0.168 0.000 1.412 50 H CB 0.869 30.691 29.762 0.100 0.000 1.385 50 H HN 0.451 nan 8.280 nan 0.000 0.600 51 Q N 1.792 121.746 119.800 0.256 0.000 2.084 51 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 51 Q C 0.624 176.704 176.000 0.135 0.000 0.978 51 Q CA 1.244 57.146 55.803 0.166 0.000 0.844 51 Q CB -0.001 28.811 28.738 0.124 0.000 0.898 51 Q HN 0.676 nan 8.270 nan 0.000 0.426 52 Q N 0.655 120.530 119.800 0.126 0.000 2.824 52 Q HA 0.341 4.681 4.340 0.000 0.000 0.371 52 Q C -2.485 173.584 176.000 0.115 0.000 1.071 52 Q CA -2.368 53.491 55.803 0.094 0.000 1.064 52 Q CB -0.268 28.504 28.738 0.057 0.000 1.332 52 Q HN -0.062 nan 8.270 nan 0.000 0.445 53 P HA -0.086 nan 4.420 nan 0.000 0.255 53 P C -0.294 177.160 177.300 0.257 0.000 1.161 53 P CA 0.380 63.608 63.100 0.213 0.000 0.768 53 P CB 0.385 32.197 31.700 0.187 0.000 0.746 54 R N 2.483 123.077 120.500 0.157 0.000 2.585 54 R HA 0.067 4.407 4.340 0.000 0.000 0.275 54 R C 0.025 176.387 176.300 0.104 0.000 1.018 54 R CA 0.298 56.458 56.100 0.101 0.000 1.072 54 R CB -0.072 30.239 30.300 0.019 0.000 0.953 54 R HN 0.476 nan 8.270 nan 0.000 0.419 55 Y N 4.059 124.298 120.300 -0.102 0.000 2.331 55 Y HA 0.474 5.024 4.550 0.000 0.000 0.338 55 Y C -0.675 175.017 175.900 -0.346 0.000 0.992 55 Y CA -0.820 57.076 58.100 -0.340 0.000 1.121 55 Y CB 0.835 39.072 38.460 -0.372 0.000 1.184 55 Y HN 0.413 nan 8.280 nan 0.000 0.469 56 I N 9.004 128.808 120.570 -1.277 0.000 2.499 56 I HA 0.352 4.522 4.170 0.000 0.000 0.288 56 I C -2.492 172.844 176.117 -1.302 0.000 1.048 56 I CA -2.344 58.323 61.300 -1.055 0.000 1.062 56 I CB 2.417 39.922 38.000 -0.825 0.000 1.238 56 I HN 0.480 nan 8.210 nan 0.000 0.426 57 P HA 0.112 nan 4.420 nan 0.000 0.275 57 P C -0.737 176.409 177.300 -0.257 0.000 1.227 57 P CA -0.448 62.420 63.100 -0.387 0.000 0.781 57 P CB 1.222 32.858 31.700 -0.107 0.000 0.906 58 L N 2.915 124.073 121.223 -0.108 0.000 2.417 58 L HA 0.036 4.377 4.340 0.000 0.000 0.268 58 L C 2.058 178.946 176.870 0.031 0.000 1.158 58 L CA 0.727 55.595 54.840 0.047 0.000 0.819 58 L CB 0.138 42.278 42.059 0.135 0.000 1.112 58 L HN 0.527 nan 8.230 nan 0.000 0.458 59 S N 2.058 117.783 115.700 0.043 0.000 2.392 59 S HA -0.182 4.288 4.470 0.000 0.000 0.232 59 S C 0.454 175.072 174.600 0.028 0.000 1.041 59 S CA 1.260 59.475 58.200 0.024 0.000 1.026 59 S CB -0.353 62.861 63.200 0.022 0.000 0.845 59 S HN 0.740 nan 8.310 nan 0.000 0.465 60 Q N -0.110 119.719 119.800 0.048 0.000 2.426 60 Q HA 0.540 4.880 4.340 0.000 0.000 0.278 60 Q C -3.569 172.470 176.000 0.064 0.000 1.007 60 Q CA -2.215 53.616 55.803 0.046 0.000 0.850 60 Q CB 1.099 29.859 28.738 0.037 0.000 1.427 60 Q HN -0.032 nan 8.270 nan 0.000 0.391 61 P HA 0.007 nan 4.420 nan 0.000 0.264 61 P C -0.942 176.399 177.300 0.068 0.000 1.179 61 P CA 0.589 63.727 63.100 0.064 0.000 0.763 61 P CB 0.283 32.013 31.700 0.050 0.000 0.806 62 M N 4.710 124.354 119.600 0.074 0.000 2.400 62 M HA 0.169 4.650 4.480 0.000 0.000 0.241 62 M C -1.757 174.574 176.300 0.053 0.000 1.158 62 M CA -1.331 54.009 55.300 0.066 0.000 0.613 62 M CB 2.166 34.814 32.600 0.080 0.000 1.615 62 M HN 0.231 nan 8.290 nan 0.000 0.371 63 P HA -0.183 nan 4.420 nan 0.000 0.218 63 P C 1.254 178.575 177.300 0.034 0.000 1.146 63 P CA 1.063 64.188 63.100 0.042 0.000 0.813 63 P CB 0.297 32.019 31.700 0.037 0.000 0.778 64 L N -1.036 120.207 121.223 0.033 0.000 2.362 64 L HA -0.014 4.326 4.340 0.000 0.000 0.219 64 L C 1.900 178.783 176.870 0.022 0.000 1.134 64 L CA 1.431 56.289 54.840 0.029 0.000 0.807 64 L CB -0.775 41.305 42.059 0.035 0.000 0.927 64 L HN -0.135 nan 8.230 nan 0.000 0.447 65 L N -0.124 121.110 121.223 0.018 0.000 2.769 65 L HA 0.377 4.717 4.340 0.000 0.000 0.240 65 L C 1.013 177.890 176.870 0.011 0.000 1.163 65 L CA -0.294 54.547 54.840 0.003 0.000 0.962 65 L CB -0.508 41.526 42.059 -0.042 0.000 1.258 65 L HN 0.187 nan 8.230 nan 0.000 0.513 66 A N 0.477 123.312 122.820 0.025 0.000 2.540 66 A HA 0.067 4.388 4.320 0.000 0.000 0.239 66 A C 1.007 178.609 177.584 0.029 0.000 1.061 66 A CA 0.138 52.200 52.037 0.042 0.000 0.758 66 A CB -0.058 18.968 19.000 0.042 0.000 0.991 66 A HN 0.630 nan 8.150 nan 0.000 0.502 67 N N -0.281 118.450 118.700 0.052 0.000 2.753 67 N HA -0.141 4.599 4.740 0.000 0.000 0.251 67 N C -0.254 175.252 175.510 -0.006 0.000 1.097 67 N CA 1.781 54.854 53.050 0.038 0.000 0.786 67 N CB -1.666 36.838 38.487 0.028 0.000 1.137 67 N HN 0.734 nan 8.380 nan 0.000 0.566 68 T N 2.247 116.782 114.554 -0.033 0.000 2.767 68 T HA 0.411 4.762 4.350 0.000 0.000 0.288 68 T C -2.232 172.369 174.700 -0.164 0.000 0.963 68 T CA -0.999 61.006 62.100 -0.159 0.000 1.019 68 T CB 2.555 71.270 68.868 -0.256 0.000 0.923 68 T HN 0.014 nan 8.240 nan 0.000 0.468 69 P HA 0.612 nan 4.420 nan 0.000 0.286 69 P C -1.259 175.829 177.300 -0.352 0.000 1.261 69 P CA -0.626 62.372 63.100 -0.170 0.000 0.821 69 P CB 0.823 32.421 31.700 -0.169 0.000 1.013 70 F N 0.658 120.528 119.950 -0.135 0.000 2.626 70 F HA 0.517 5.044 4.527 0.000 0.000 0.311 70 F C 0.088 175.834 175.800 -0.090 0.000 1.088 70 F CA -0.998 56.933 58.000 -0.115 0.000 0.949 70 F CB 1.871 40.847 39.000 -0.039 0.000 1.322 70 F HN 0.134 nan 8.300 nan 0.000 0.461 71 I N 3.772 124.423 120.570 0.135 0.000 2.378 71 I HA 0.713 4.883 4.170 0.000 0.000 0.291 71 I C -1.216 174.972 176.117 0.119 0.000 0.992 71 I CA -0.722 60.642 61.300 0.106 0.000 1.154 71 I CB 0.851 38.898 38.000 0.079 0.000 1.315 71 I HN 0.478 nan 8.210 nan 0.000 0.448 72 V N 3.027 122.981 119.914 0.067 0.000 3.001 72 V HA 0.711 4.831 4.120 0.000 0.000 0.314 72 V C -0.007 176.072 176.094 -0.024 0.000 1.099 72 V CA -0.369 61.922 62.300 -0.015 0.000 0.989 72 V CB 1.554 33.300 31.823 -0.127 0.000 1.040 72 V HN 0.781 nan 8.190 nan 0.000 0.434 73 T N 0.553 115.078 114.554 -0.048 0.000 2.913 73 T HA 0.709 5.060 4.350 0.000 0.000 0.287 73 T C 0.495 175.187 174.700 -0.013 0.000 1.008 73 T CA 0.138 62.235 62.100 -0.005 0.000 1.067 73 T CB 1.063 69.971 68.868 0.066 0.000 0.996 73 T HN 1.576 nan 8.240 nan 0.000 0.513 74 G N 0.287 109.095 108.800 0.013 0.000 2.504 74 G HA2 0.447 4.408 3.960 0.000 0.000 0.288 74 G HA3 0.447 4.408 3.960 0.000 0.000 0.288 74 G C -0.142 174.779 174.900 0.037 0.000 1.182 74 G CA -0.807 44.294 45.100 0.002 0.000 0.894 74 G HN 0.881 nan 8.290 nan 0.000 0.521 75 S N -0.580 115.134 115.700 0.023 0.000 2.516 75 S HA 0.412 4.883 4.470 0.000 0.000 0.282 75 S C 1.611 176.254 174.600 0.072 0.000 1.286 75 S CA 1.008 59.236 58.200 0.046 0.000 1.066 75 S CB 0.031 63.249 63.200 0.030 0.000 0.884 75 S HN 2.177 nan 8.310 nan 0.000 0.491 76 G N 3.898 112.762 108.800 0.107 0.000 2.189 76 G HA2 -0.210 3.751 3.960 0.000 0.000 0.267 76 G HA3 -0.210 3.751 3.960 0.000 0.000 0.267 76 G C -0.017 175.017 174.900 0.223 0.000 0.975 76 G CA 0.350 45.539 45.100 0.148 0.000 0.644 76 G HN 0.647 nan 8.290 nan 0.000 0.537 77 K N -0.030 120.490 120.400 0.200 0.000 2.144 77 K HA 0.596 4.916 4.320 0.000 0.000 0.270 77 K C -0.014 176.842 176.600 0.427 0.000 1.005 77 K CA -0.910 55.519 56.287 0.236 0.000 0.932 77 K CB 0.462 33.037 32.500 0.125 0.000 1.021 77 K HN 0.018 nan 8.250 nan 0.000 0.462 78 F N 2.209 122.184 119.950 0.043 0.000 2.411 78 F HA 0.163 4.690 4.527 0.001 0.000 0.350 78 F C 1.496 177.388 175.800 0.152 0.000 1.114 78 F CA -1.276 56.751 58.000 0.045 0.000 1.135 78 F CB 0.007 38.961 39.000 -0.076 0.000 1.120 78 F HN 0.379 nan 8.300 nan 0.000 0.495 79 F N 1.598 121.594 119.950 0.076 0.000 2.154 79 F HA -0.193 4.334 4.527 0.000 0.000 0.301 79 F C 2.488 178.260 175.800 -0.046 0.000 1.087 79 F CA 1.256 59.288 58.000 0.053 0.000 1.274 79 F CB -0.499 38.576 39.000 0.126 0.000 1.009 79 F HN 0.466 nan 8.300 nan 0.000 0.485 80 R N 0.697 121.152 120.500 -0.074 0.000 2.159 80 R HA -0.162 4.178 4.340 0.000 0.000 0.237 80 R C 1.217 177.347 176.300 -0.283 0.000 1.131 80 R CA 1.274 57.015 56.100 -0.598 0.000 0.982 80 R CB -0.473 29.013 30.300 -1.357 0.000 0.868 80 R HN 0.261 nan 8.270 nan 0.000 0.453 81 N N -0.222 118.418 118.700 -0.100 0.000 2.299 81 N HA -0.015 4.725 4.740 0.000 0.000 0.187 81 N C 1.570 177.046 175.510 -0.057 0.000 1.099 81 N CA 0.203 53.198 53.050 -0.091 0.000 0.867 81 N CB 0.317 38.745 38.487 -0.098 0.000 0.974 81 N HN -0.030 nan 8.380 nan 0.000 0.477 82 V N 2.261 122.153 119.914 -0.037 0.000 2.332 82 V HA -0.285 3.835 4.120 0.000 0.000 0.248 82 V C 2.586 178.656 176.094 -0.040 0.000 1.055 82 V CA 1.962 64.237 62.300 -0.042 0.000 1.038 82 V CB -0.652 31.122 31.823 -0.082 0.000 0.651 82 V HN 0.498 nan 8.190 nan 0.000 0.450 83 Q N -0.677 119.095 119.800 -0.046 0.000 2.224 83 Q HA -0.178 4.162 4.340 0.000 0.000 0.203 83 Q C 2.036 178.017 176.000 -0.032 0.000 0.970 83 Q CA 1.499 57.281 55.803 -0.036 0.000 0.865 83 Q CB -0.305 28.416 28.738 -0.029 0.000 0.922 83 Q HN 0.462 nan 8.270 nan 0.000 0.445 84 L N 0.715 121.913 121.223 -0.043 0.000 2.209 84 L HA 0.132 4.472 4.340 0.000 0.000 0.207 84 L C 0.176 177.026 176.870 -0.032 0.000 1.094 84 L CA 1.270 56.085 54.840 -0.041 0.000 0.790 84 L CB 0.285 42.307 42.059 -0.060 0.000 0.932 84 L HN 0.268 nan 8.230 nan 0.000 0.447 85 D N -2.229 118.152 120.400 -0.031 0.000 2.752 85 D HA 0.140 4.780 4.640 0.000 0.000 0.242 85 D C -2.092 174.201 176.300 -0.012 0.000 1.295 85 D CA -1.128 52.858 54.000 -0.023 0.000 0.846 85 D CB 1.090 41.862 40.800 -0.047 0.000 1.454 85 D HN -0.125 nan 8.370 nan 0.000 0.535 86 P HA -0.127 nan 4.420 nan 0.000 0.215 86 P C 1.270 178.601 177.300 0.051 0.000 1.157 86 P CA 1.519 64.673 63.100 0.090 0.000 0.874 86 P CB 0.312 32.116 31.700 0.173 0.000 0.790 87 A N -0.340 122.460 122.820 -0.032 0.000 2.015 87 A HA -0.027 4.293 4.320 0.000 0.000 0.219 87 A C 2.257 179.641 177.584 -0.332 0.000 1.163 87 A CA 1.823 53.599 52.037 -0.436 0.000 0.646 87 A CB -1.418 17.371 19.000 -0.353 0.000 0.806 87 A HN 0.217 nan 8.150 nan 0.000 0.448 88 A N -0.668 122.051 122.820 -0.168 0.000 2.067 88 A HA -0.010 4.310 4.320 0.000 0.000 0.217 88 A C 1.699 179.217 177.584 -0.110 0.000 1.156 88 A CA 1.236 53.193 52.037 -0.133 0.000 0.683 88 A CB -0.185 18.756 19.000 -0.098 0.000 0.808 88 A HN 0.538 nan 8.150 nan 0.000 0.455 89 N N -1.302 117.345 118.700 -0.089 0.000 2.257 89 N HA 0.282 5.022 4.740 0.000 0.000 0.200 89 N C -0.094 175.398 175.510 -0.029 0.000 1.163 89 N CA 0.193 53.218 53.050 -0.041 0.000 0.891 89 N CB 0.742 39.221 38.487 -0.014 0.000 1.067 89 N HN 0.325 nan 8.380 nan 0.000 0.497 90 L N -0.510 120.686 121.223 -0.046 0.000 2.279 90 L HA 0.791 5.131 4.340 0.000 0.000 0.262 90 L C 0.106 176.955 176.870 -0.036 0.000 1.019 90 L CA -1.037 53.816 54.840 0.021 0.000 0.823 90 L CB 2.241 44.394 42.059 0.156 0.000 1.358 90 L HN -0.115 nan 8.230 nan 0.000 0.432 91 G N 0.414 109.260 108.800 0.076 0.000 2.720 91 G HA2 0.650 4.610 3.960 0.000 0.000 0.295 91 G HA3 0.650 4.610 3.960 0.000 0.000 0.295 91 G C -1.768 173.265 174.900 0.222 0.000 1.437 91 G CA -0.426 44.721 45.100 0.078 0.000 0.886 91 G HN 0.354 nan 8.290 nan 0.000 0.509 92 I N 1.512 122.264 120.570 0.304 0.000 2.339 92 I HA 0.459 4.629 4.170 0.000 0.000 0.290 92 I C 0.241 176.406 176.117 0.080 0.000 0.994 92 I CA -0.960 60.446 61.300 0.178 0.000 1.191 92 I CB 1.755 39.844 38.000 0.149 0.000 1.343 92 I HN 0.416 nan 8.210 nan 0.000 0.458 93 V N 3.404 123.355 119.914 0.062 0.000 2.815 93 V HA 0.647 4.767 4.120 0.000 0.000 0.314 93 V C -0.683 175.486 176.094 0.125 0.000 1.064 93 V CA -0.782 61.562 62.300 0.074 0.000 0.952 93 V CB 1.913 33.658 31.823 -0.130 0.000 1.020 93 V HN 0.727 nan 8.190 nan 0.000 0.439 94 K N 2.732 123.242 120.400 0.183 0.000 2.426 94 K HA 0.661 4.982 4.320 0.000 0.000 0.254 94 K C -1.274 175.482 176.600 0.261 0.000 0.936 94 K CA -0.691 55.698 56.287 0.169 0.000 0.801 94 K CB 2.278 34.834 32.500 0.093 0.000 1.139 94 K HN 0.760 nan 8.250 nan 0.000 0.424 95 V N 4.168 124.215 119.914 0.222 0.000 2.637 95 V HA -0.043 4.077 4.120 0.000 0.000 0.296 95 V C 0.354 176.570 176.094 0.204 0.000 1.046 95 V CA -0.361 62.073 62.300 0.224 0.000 1.066 95 V CB 0.611 32.514 31.823 0.133 0.000 0.968 95 V HN 0.895 nan 8.190 nan 0.000 0.483 96 D N 3.434 123.979 120.400 0.243 0.000 2.363 96 D HA 0.012 4.652 4.640 0.000 0.000 0.240 96 D C 1.397 177.787 176.300 0.150 0.000 1.236 96 D CA 0.205 54.348 54.000 0.237 0.000 0.927 96 D CB 0.443 41.423 40.800 0.299 0.000 1.150 96 D HN 0.513 nan 8.370 nan 0.000 0.458 97 S N -0.350 115.423 115.700 0.122 0.000 2.420 97 S HA -0.278 4.192 4.470 0.000 0.000 0.237 97 S C 0.734 175.376 174.600 0.070 0.000 1.023 97 S CA 1.372 59.620 58.200 0.081 0.000 0.991 97 S CB -0.704 62.535 63.200 0.065 0.000 0.792 97 S HN 0.744 nan 8.310 nan 0.000 0.488 98 D N -0.906 119.543 120.400 0.080 0.000 2.501 98 D HA 0.419 5.059 4.640 0.000 0.000 0.224 98 D C 1.057 177.401 176.300 0.074 0.000 1.202 98 D CA 0.095 54.135 54.000 0.066 0.000 0.829 98 D CB -0.297 40.535 40.800 0.054 0.000 1.023 98 D HN 0.392 nan 8.370 nan 0.000 0.499 99 G N -0.169 108.686 108.800 0.091 0.000 2.179 99 G HA2 -0.285 3.676 3.960 0.000 0.000 0.257 99 G HA3 -0.285 3.676 3.960 0.000 0.000 0.257 99 G C 1.064 176.027 174.900 0.105 0.000 1.010 99 G CA 0.327 45.483 45.100 0.092 0.000 0.736 99 G HN 0.762 nan 8.290 nan 0.000 0.513 100 A N -1.151 121.742 122.820 0.121 0.000 2.030 100 A HA 0.677 4.997 4.320 0.000 0.000 0.215 100 A C 1.608 179.259 177.584 0.110 0.000 1.164 100 A CA 1.732 53.841 52.037 0.120 0.000 0.697 100 A CB 0.188 19.269 19.000 0.136 0.000 0.827 100 A HN 2.107 nan 8.150 nan 0.000 0.457 101 G N -2.246 106.619 108.800 0.109 0.000 2.561 101 G HA2 0.516 4.476 3.960 0.000 0.000 0.310 101 G HA3 0.516 4.476 3.960 0.000 0.000 0.310 101 G C -1.252 173.604 174.900 -0.073 0.000 1.292 101 G CA -0.052 44.943 45.100 -0.176 0.000 0.811 101 G HN 0.791 nan 8.290 nan 0.000 0.482 102 Y N -1.837 118.238 120.300 -0.375 0.000 2.588 102 Y HA 0.822 5.372 4.550 0.000 0.000 0.343 102 Y C -0.923 174.811 175.900 -0.277 0.000 1.065 102 Y CA -1.401 56.613 58.100 -0.143 0.000 1.038 102 Y CB 1.151 39.619 38.460 0.012 0.000 1.297 102 Y HN 0.632 nan 8.280 nan 0.000 0.467 103 H N 1.631 120.860 119.070 0.265 0.000 2.463 103 H HA 0.539 5.096 4.556 0.000 0.000 0.332 103 H C -0.742 174.726 175.328 0.234 0.000 1.127 103 H CA -0.698 55.473 56.048 0.205 0.000 1.238 103 H CB 1.743 31.608 29.762 0.173 0.000 1.478 103 H HN 0.662 nan 8.280 nan 0.000 0.499 104 I N 4.694 125.443 120.570 0.299 0.000 2.269 104 I HA -0.024 4.146 4.170 0.000 0.000 0.293 104 I C 0.792 177.028 176.117 0.199 0.000 1.106 104 I CA 0.140 61.577 61.300 0.228 0.000 1.248 104 I CB 0.436 38.551 38.000 0.192 0.000 1.444 104 I HN 0.570 nan 8.210 nan 0.000 0.497 105 L N 5.209 126.464 121.223 0.053 0.000 2.156 105 L HA 0.011 4.352 4.340 0.000 0.000 0.208 105 L C 0.304 177.139 176.870 -0.057 0.000 1.095 105 L CA 0.955 55.691 54.840 -0.173 0.000 0.770 105 L CB -0.093 41.563 42.059 -0.672 0.000 0.914 105 L HN 0.616 nan 8.230 nan 0.000 0.439 106 W N -0.885 120.316 121.300 -0.165 0.000 3.363 106 W HA 0.473 5.134 4.660 0.000 0.000 0.306 106 W C 0.114 176.610 176.519 -0.037 0.000 1.253 106 W CA 0.222 57.439 57.345 -0.212 0.000 1.195 106 W CB 0.760 30.184 29.460 -0.059 0.000 1.366 106 W HN 0.137 nan 8.180 nan 0.000 0.551 107 G N 2.702 110.689 108.800 -1.356 0.000 2.598 107 G HA2 -0.032 3.928 3.960 0.000 0.000 0.244 107 G HA3 -0.032 3.928 3.960 0.000 0.000 0.244 107 G C -0.314 174.369 174.900 -0.362 0.000 1.302 107 G CA -0.181 44.196 45.100 -1.205 0.000 0.903 107 G HN 1.822 nan 8.290 nan 0.000 0.575 108 L N -0.454 120.584 121.223 -0.309 0.000 3.660 108 L HA -0.149 4.191 4.340 0.000 0.000 0.440 108 L C 1.976 178.774 176.870 -0.121 0.000 1.262 108 L CA 2.346 57.099 54.840 -0.146 0.000 0.837 108 L CB -2.826 39.190 42.059 -0.072 0.000 1.689 108 L HN 2.063 nan 8.230 nan 0.000 0.890 109 T N -3.777 110.687 114.554 -0.150 0.000 2.680 109 T HA 0.295 4.645 4.350 0.000 0.000 0.314 109 T C 1.176 175.822 174.700 -0.090 0.000 1.045 109 T CA 0.237 62.274 62.100 -0.104 0.000 1.025 109 T CB 0.709 69.519 68.868 -0.096 0.000 1.000 109 T HN 0.519 nan 8.240 nan 0.000 0.535 110 N N 1.043 119.696 118.700 -0.078 0.000 2.727 110 N HA -0.221 4.519 4.740 0.000 0.000 0.249 110 N C -0.092 175.380 175.510 -0.063 0.000 1.048 110 N CA 1.279 54.290 53.050 -0.065 0.000 0.714 110 N CB -1.532 36.919 38.487 -0.060 0.000 0.959 110 N HN 0.823 nan 8.380 nan 0.000 0.544 111 E N -4.241 115.915 120.200 -0.073 0.000 2.791 111 E HA -0.245 4.105 4.350 0.000 0.000 0.271 111 E C 0.288 176.860 176.600 -0.047 0.000 1.044 111 E CA 1.224 57.588 56.400 -0.060 0.000 0.814 111 E CB -2.019 27.653 29.700 -0.047 0.000 1.400 111 E HN 0.752 nan 8.360 nan 0.000 0.423 112 A N 0.411 123.200 122.820 -0.051 0.000 2.346 112 A HA 0.553 4.873 4.320 0.000 0.000 0.252 112 A C 0.805 178.375 177.584 -0.025 0.000 1.089 112 A CA 0.153 52.167 52.037 -0.038 0.000 0.797 112 A CB 0.819 19.790 19.000 -0.049 0.000 1.047 112 A HN 0.483 nan 8.150 nan 0.000 0.494 113 V N -2.328 117.578 119.914 -0.012 0.000 3.074 113 V HA 0.731 4.851 4.120 0.000 0.000 0.314 113 V C -2.987 173.097 176.094 -0.016 0.000 1.117 113 V CA -2.704 59.599 62.300 0.004 0.000 1.014 113 V CB 1.284 33.114 31.823 0.012 0.000 1.057 113 V HN 0.693 nan 8.190 nan 0.000 0.438 114 P HA 0.123 nan 4.420 nan 0.000 0.270 114 P C 0.220 177.463 177.300 -0.094 0.000 1.227 114 P CA 0.280 63.308 63.100 -0.119 0.000 0.788 114 P CB 0.111 31.655 31.700 -0.260 0.000 0.926 115 T N 0.102 114.586 114.554 -0.117 0.000 2.939 115 T HA -0.037 4.314 4.350 0.000 0.000 0.312 115 T C 1.441 176.117 174.700 -0.041 0.000 1.064 115 T CA 0.759 62.823 62.100 -0.059 0.000 1.136 115 T CB -0.204 68.607 68.868 -0.094 0.000 1.035 115 T HN 0.479 nan 8.240 nan 0.000 0.538 116 S N 2.799 118.514 115.700 0.025 0.000 2.547 116 S HA 0.008 4.478 4.470 0.000 0.000 0.235 116 S C 1.056 175.699 174.600 0.072 0.000 0.980 116 S CA 0.348 58.572 58.200 0.041 0.000 0.941 116 S CB -0.011 63.228 63.200 0.065 0.000 0.763 116 S HN 0.799 nan 8.310 nan 0.000 0.532 117 E N 0.746 121.017 120.200 0.119 0.000 2.368 117 E HA 0.216 4.567 4.350 0.000 0.000 0.188 117 E C 1.157 177.870 176.600 0.189 0.000 1.061 117 E CA -0.210 56.320 56.400 0.218 0.000 0.933 117 E CB 0.049 29.985 29.700 0.393 0.000 1.091 117 E HN 0.402 nan 8.360 nan 0.000 0.458 118 L N 1.860 123.068 121.223 -0.025 0.000 2.043 118 L HA -0.134 4.206 4.340 0.000 0.000 0.212 118 L C -0.905 175.883 176.870 -0.137 0.000 1.075 118 L CA 2.185 56.884 54.840 -0.236 0.000 0.752 118 L CB -1.145 40.652 42.059 -0.436 0.000 0.891 118 L HN 0.062 nan 8.230 nan 0.000 0.432 119 P HA -0.220 nan 4.420 nan 0.000 0.214 119 P C 1.602 178.939 177.300 0.062 0.000 1.163 119 P CA 2.260 65.374 63.100 0.023 0.000 0.889 119 P CB -0.220 31.487 31.700 0.012 0.000 0.790 120 A N -0.940 121.918 122.820 0.064 0.000 1.908 120 A HA -0.279 4.042 4.320 0.000 0.000 0.218 120 A C 2.228 179.821 177.584 0.015 0.000 1.181 120 A CA 1.688 53.720 52.037 -0.008 0.000 0.627 120 A CB -1.793 17.172 19.000 -0.059 0.000 0.818 120 A HN 0.250 nan 8.150 nan 0.000 0.445 121 H N -1.502 117.637 119.070 0.115 0.000 2.256 121 H HA -0.111 4.445 4.556 0.001 0.000 0.299 121 H C 2.152 177.693 175.328 0.354 0.000 1.071 121 H CA 2.045 58.207 56.048 0.190 0.000 1.280 121 H CB -0.556 29.271 29.762 0.108 0.000 1.370 121 H HN 0.645 nan 8.280 nan 0.000 0.490 122 F N 0.805 120.861 119.950 0.177 0.000 2.134 122 F HA -0.205 4.322 4.527 0.000 0.000 0.299 122 F C 2.767 178.632 175.800 0.110 0.000 1.097 122 F CA 0.180 58.230 58.000 0.084 0.000 1.264 122 F CB -0.208 38.754 39.000 -0.063 0.000 1.001 122 F HN 0.028 nan 8.300 nan 0.000 0.479 123 L N -0.540 120.830 121.223 0.245 0.000 2.042 123 L HA -0.252 4.089 4.340 0.000 0.000 0.210 123 L C 2.444 179.374 176.870 0.100 0.000 1.076 123 L CA 1.265 56.183 54.840 0.131 0.000 0.749 123 L CB -0.759 41.339 42.059 0.064 0.000 0.893 123 L HN 0.031 nan 8.230 nan 0.000 0.432 124 S N -1.840 113.901 115.700 0.069 0.000 2.383 124 S HA -0.146 4.325 4.470 0.000 0.000 0.227 124 S C 1.892 176.524 174.600 0.053 0.000 1.026 124 S CA 0.591 58.797 58.200 0.010 0.000 0.981 124 S CB -0.396 62.754 63.200 -0.084 0.000 0.818 124 S HN 0.428 nan 8.310 nan 0.000 0.472 125 H N 0.131 119.289 119.070 0.148 0.000 2.319 125 H HA -0.119 4.438 4.556 0.000 0.000 0.299 125 H C 2.655 178.057 175.328 0.123 0.000 1.092 125 H CA 1.446 57.600 56.048 0.178 0.000 1.302 125 H CB -0.707 29.220 29.762 0.274 0.000 1.373 125 H HN 0.446 nan 8.280 nan 0.000 0.497 126 C N 1.424 120.867 119.300 0.239 0.000 2.413 126 C HA -0.110 4.351 4.460 0.000 0.000 0.276 126 C C 2.661 177.709 174.990 0.097 0.000 1.248 126 C CA 1.043 60.146 59.018 0.141 0.000 1.742 126 C CB -0.552 27.259 27.740 0.119 0.000 2.017 126 C HN 0.509 nan 8.230 nan 0.000 0.481 127 E N 0.199 120.445 120.200 0.077 0.000 2.112 127 E HA -0.056 4.294 4.350 0.000 0.000 0.190 127 E C 2.384 179.011 176.600 0.046 0.000 0.979 127 E CA 0.688 57.115 56.400 0.046 0.000 0.814 127 E CB -0.452 29.262 29.700 0.022 0.000 0.762 127 E HN 0.595 nan 8.360 nan 0.000 0.460 128 R N 0.576 121.111 120.500 0.057 0.000 2.148 128 R HA 0.036 4.376 4.340 0.000 0.000 0.227 128 R C 2.420 178.763 176.300 0.071 0.000 1.103 128 R CA 0.365 56.498 56.100 0.055 0.000 0.983 128 R CB -0.618 29.710 30.300 0.047 0.000 0.874 128 R HN 0.270 nan 8.270 nan 0.000 0.451 129 I N 0.968 121.593 120.570 0.092 0.000 2.179 129 I HA -0.293 3.877 4.170 0.000 0.000 0.242 129 I C 2.210 178.359 176.117 0.053 0.000 1.088 129 I CA 1.504 62.852 61.300 0.080 0.000 1.357 129 I CB -0.189 37.862 38.000 0.084 0.000 1.051 129 I HN 0.110 nan 8.210 nan 0.000 0.409 130 K N 0.781 121.209 120.400 0.047 0.000 2.026 130 K HA -0.116 4.204 4.320 0.000 0.000 0.208 130 K C 2.190 178.806 176.600 0.028 0.000 1.048 130 K CA 1.545 57.851 56.287 0.033 0.000 0.929 130 K CB -0.293 32.224 32.500 0.028 0.000 0.713 130 K HN 0.296 nan 8.250 nan 0.000 0.439 131 A N 0.992 123.828 122.820 0.027 0.000 2.067 131 A HA -0.099 4.222 4.320 0.000 0.000 0.219 131 A C 1.909 179.509 177.584 0.027 0.000 1.158 131 A CA 1.831 53.880 52.037 0.021 0.000 0.661 131 A CB -0.420 18.590 19.000 0.015 0.000 0.801 131 A HN 0.468 nan 8.150 nan 0.000 0.452 132 T N -4.834 109.742 114.554 0.036 0.000 3.091 132 T HA 0.162 4.512 4.350 0.000 0.000 0.277 132 T C 0.198 174.920 174.700 0.036 0.000 0.996 132 T CA 0.234 62.357 62.100 0.039 0.000 0.897 132 T CB -0.345 68.552 68.868 0.049 0.000 1.109 132 T HN 0.418 nan 8.240 nan 0.000 0.534 133 N N 1.713 120.432 118.700 0.033 0.000 2.738 133 N HA -0.180 4.560 4.740 0.000 0.000 0.249 133 N C 1.100 176.628 175.510 0.031 0.000 1.047 133 N CA 0.912 53.978 53.050 0.028 0.000 0.707 133 N CB -1.764 36.736 38.487 0.023 0.000 0.937 133 N HN 1.091 nan 8.380 nan 0.000 0.545 134 G N -0.695 108.128 108.800 0.039 0.000 2.168 134 G HA2 -0.418 3.542 3.960 0.000 0.000 0.263 134 G HA3 -0.418 3.542 3.960 0.000 0.000 0.263 134 G C 1.011 175.940 174.900 0.048 0.000 0.977 134 G CA 1.161 46.286 45.100 0.042 0.000 0.659 134 G HN 0.558 nan 8.290 nan 0.000 0.533 135 K N -0.146 120.283 120.400 0.050 0.000 2.155 135 K HA 0.043 4.363 4.320 0.000 0.000 0.203 135 K C 0.611 177.255 176.600 0.073 0.000 1.052 135 K CA 0.849 57.168 56.287 0.053 0.000 0.948 135 K CB -0.001 32.527 32.500 0.047 0.000 0.728 135 K HN 0.394 nan 8.250 nan 0.000 0.448 136 D N 0.251 120.703 120.400 0.087 0.000 2.345 136 D HA 0.090 4.731 4.640 0.000 0.000 0.247 136 D C 0.596 176.993 176.300 0.161 0.000 1.108 136 D CA 0.320 54.388 54.000 0.113 0.000 0.894 136 D CB 1.000 41.860 40.800 0.101 0.000 1.203 136 D HN 0.033 nan 8.370 nan 0.000 0.430 137 R N 0.368 120.986 120.500 0.197 0.000 2.539 137 R HA 0.229 4.570 4.340 0.000 0.000 0.342 137 R C -0.646 175.899 176.300 0.408 0.000 0.941 137 R CA -0.169 56.090 56.100 0.264 0.000 1.146 137 R CB 1.014 31.421 30.300 0.178 0.000 1.541 137 R HN 0.121 nan 8.270 nan 0.000 0.525 138 V N 2.294 122.399 119.914 0.319 0.000 2.789 138 V HA 0.461 4.581 4.120 0.000 0.000 0.311 138 V C -0.747 175.422 176.094 0.125 0.000 1.073 138 V CA -0.830 61.664 62.300 0.322 0.000 0.921 138 V CB 2.871 34.838 31.823 0.240 0.000 1.009 138 V HN 0.039 nan 8.190 nan 0.000 0.426 139 I N 4.691 125.334 120.570 0.121 0.000 2.410 139 I HA 0.512 4.682 4.170 0.000 0.000 0.286 139 I C -0.399 175.805 176.117 0.145 0.000 1.009 139 I CA -0.291 61.004 61.300 -0.009 0.000 1.111 139 I CB 1.615 39.490 38.000 -0.208 0.000 1.262 139 I HN 0.660 nan 8.210 nan 0.000 0.443 140 M N 6.649 126.264 119.600 0.025 0.000 2.321 140 M HA 0.423 4.903 4.480 0.000 0.000 0.315 140 M C -1.612 174.522 176.300 -0.277 0.000 1.052 140 M CA -0.517 54.799 55.300 0.026 0.000 0.936 140 M CB 2.076 34.721 32.600 0.075 0.000 1.639 140 M HN 0.639 nan 8.290 nan 0.000 0.433 141 H N 4.659 123.448 119.070 -0.468 0.000 2.529 141 H HA 0.730 5.286 4.556 0.000 0.000 0.348 141 H C -1.469 173.601 175.328 -0.431 0.000 1.079 141 H CA -0.622 54.886 56.048 -0.901 0.000 1.198 141 H CB 1.329 30.206 29.762 -1.475 0.000 1.521 141 H HN 0.950 nan 8.280 nan 0.000 0.514 142 C N 2.956 121.723 119.300 -0.889 0.000 3.318 142 C HA 0.437 4.897 4.460 0.000 0.000 0.322 142 C C -0.475 174.241 174.990 -0.456 0.000 1.398 142 C CA -0.941 57.656 59.018 -0.701 0.000 1.339 142 C CB 1.068 28.658 27.740 -0.251 0.000 1.668 142 C HN 1.034 nan 8.230 nan 0.000 0.462 143 H N 1.151 120.012 119.070 -0.348 0.000 2.553 143 H HA 0.478 5.034 4.556 0.000 0.000 0.222 143 H C 0.876 176.096 175.328 -0.180 0.000 1.779 143 H CA 0.049 55.998 56.048 -0.165 0.000 1.241 143 H CB 0.248 29.975 29.762 -0.057 0.000 1.647 143 H HN 0.917 nan 8.280 nan 0.000 0.523 144 A N 1.750 124.385 122.820 -0.308 0.000 2.505 144 A HA -0.024 4.297 4.320 0.000 0.000 0.271 144 A C 1.568 179.019 177.584 -0.221 0.000 1.112 144 A CA -0.127 51.525 52.037 -0.643 0.000 0.781 144 A CB -0.068 18.406 19.000 -0.877 0.000 1.059 144 A HN 0.634 nan 8.150 nan 0.000 0.508 145 T N 2.748 117.277 114.554 -0.042 0.000 2.597 145 T HA -0.218 4.132 4.350 0.000 0.000 0.267 145 T C 1.781 176.520 174.700 0.064 0.000 1.053 145 T CA 2.090 64.234 62.100 0.072 0.000 1.165 145 T CB -0.337 68.616 68.868 0.143 0.000 0.863 145 T HN 0.789 nan 8.240 nan 0.000 0.427 146 N N 0.866 119.598 118.700 0.053 0.000 2.216 146 N HA -0.008 4.733 4.740 0.000 0.000 0.183 146 N C 1.807 177.373 175.510 0.093 0.000 1.017 146 N CA 0.662 53.758 53.050 0.076 0.000 0.861 146 N CB -0.362 38.167 38.487 0.070 0.000 0.986 146 N HN 0.136 nan 8.380 nan 0.000 0.428 147 L N 1.843 123.086 121.223 0.032 0.000 2.042 147 L HA -0.055 4.285 4.340 0.000 0.000 0.210 147 L C 2.218 179.158 176.870 0.117 0.000 1.076 147 L CA 1.093 55.970 54.840 0.061 0.000 0.749 147 L CB -0.977 41.026 42.059 -0.093 0.000 0.893 147 L HN 0.121 nan 8.230 nan 0.000 0.432 148 I N -0.991 119.642 120.570 0.105 0.000 2.179 148 I HA -0.304 3.866 4.170 0.000 0.000 0.242 148 I C 2.583 178.927 176.117 0.377 0.000 1.088 148 I CA 1.199 62.623 61.300 0.205 0.000 1.357 148 I CB -0.525 37.598 38.000 0.205 0.000 1.051 148 I HN 0.210 nan 8.210 nan 0.000 0.409 149 A N 0.995 124.001 122.820 0.310 0.000 1.908 149 A HA -0.197 4.123 4.320 0.000 0.000 0.218 149 A C 2.307 180.125 177.584 0.390 0.000 1.181 149 A CA 1.580 53.812 52.037 0.324 0.000 0.627 149 A CB -0.991 18.108 19.000 0.164 0.000 0.818 149 A HN 0.413 nan 8.150 nan 0.000 0.445 150 L N 0.079 121.487 121.223 0.308 0.000 2.191 150 L HA -0.150 4.190 4.340 0.000 0.000 0.212 150 L C 2.794 179.874 176.870 0.349 0.000 1.103 150 L CA 1.672 56.676 54.840 0.273 0.000 0.769 150 L CB -0.891 41.301 42.059 0.222 0.000 0.908 150 L HN 0.684 nan 8.230 nan 0.000 0.438 151 T N -4.082 110.701 114.554 0.383 0.000 3.098 151 T HA -0.178 4.173 4.350 0.000 0.000 0.266 151 T C 1.208 175.986 174.700 0.129 0.000 1.145 151 T CA 0.813 63.030 62.100 0.195 0.000 1.092 151 T CB -0.402 68.360 68.868 -0.177 0.000 0.908 151 T HN 0.302 nan 8.240 nan 0.000 0.526 152 Y N -0.510 119.973 120.300 0.305 0.000 2.457 152 Y HA 0.539 5.089 4.550 0.000 0.000 0.263 152 Y C 1.967 177.954 175.900 0.144 0.000 1.164 152 Y CA -0.532 57.747 58.100 0.299 0.000 1.274 152 Y CB 0.578 39.155 38.460 0.194 0.000 1.097 152 Y HN 0.180 nan 8.280 nan 0.000 0.523 153 V N -1.268 118.772 119.914 0.210 0.000 3.294 153 V HA 0.183 4.304 4.120 0.000 0.000 0.255 153 V C 0.175 176.232 176.094 -0.061 0.000 1.528 153 V CA 0.061 62.396 62.300 0.058 0.000 1.086 153 V CB 0.706 32.557 31.823 0.047 0.000 0.906 153 V HN -0.031 nan 8.190 nan 0.000 0.433 154 L N 0.499 121.680 121.223 -0.071 0.000 2.358 154 L HA 0.486 4.827 4.340 0.000 0.000 0.268 154 L C 0.374 177.223 176.870 -0.035 0.000 1.032 154 L CA -0.368 54.364 54.840 -0.179 0.000 0.805 154 L CB 1.358 43.135 42.059 -0.471 0.000 1.253 154 L HN 0.124 nan 8.230 nan 0.000 0.452 155 E N 1.223 121.394 120.200 -0.048 0.000 2.366 155 E HA -0.029 4.321 4.350 0.000 0.000 0.266 155 E C -0.393 176.278 176.600 0.118 0.000 1.015 155 E CA -0.022 56.391 56.400 0.022 0.000 0.906 155 E CB 0.284 29.982 29.700 -0.003 0.000 0.979 155 E HN 0.465 nan 8.360 nan 0.000 0.443 156 N N 4.617 123.382 118.700 0.109 0.000 2.892 156 N HA -0.009 4.731 4.740 0.000 0.000 0.300 156 N C -1.172 174.361 175.510 0.039 0.000 1.211 156 N CA -0.003 53.104 53.050 0.095 0.000 1.158 156 N CB 0.203 38.673 38.487 -0.029 0.000 1.455 156 N HN 0.372 nan 8.380 nan 0.000 0.524 157 D N -0.841 119.610 120.400 0.085 0.000 2.787 157 D HA 0.196 4.836 4.640 0.000 0.000 0.246 157 D C 0.869 177.175 176.300 0.011 0.000 1.150 157 D CA -0.619 53.395 54.000 0.023 0.000 0.864 157 D CB 1.371 42.183 40.800 0.020 0.000 1.481 157 D HN -0.086 nan 8.370 nan 0.000 0.509 158 T N 1.984 116.504 114.554 -0.058 0.000 2.653 158 T HA -0.215 4.135 4.350 0.000 0.000 0.268 158 T C 1.809 176.454 174.700 -0.091 0.000 1.035 158 T CA 1.930 63.960 62.100 -0.117 0.000 1.154 158 T CB -0.291 68.492 68.868 -0.141 0.000 0.862 158 T HN 0.575 nan 8.240 nan 0.000 0.441 159 A N 0.880 123.665 122.820 -0.058 0.000 1.873 159 A HA -0.019 4.301 4.320 0.000 0.000 0.215 159 A C 2.664 180.198 177.584 -0.082 0.000 1.186 159 A CA 1.777 53.769 52.037 -0.075 0.000 0.616 159 A CB -0.973 18.008 19.000 -0.033 0.000 0.823 159 A HN 0.472 nan 8.150 nan 0.000 0.442 160 V N -2.745 117.151 119.914 -0.030 0.000 2.591 160 V HA -0.072 4.048 4.120 0.000 0.000 0.249 160 V C 2.099 178.165 176.094 -0.047 0.000 1.053 160 V CA 1.953 64.229 62.300 -0.040 0.000 1.068 160 V CB -0.720 31.080 31.823 -0.037 0.000 0.689 160 V HN 0.357 nan 8.190 nan 0.000 0.462 161 F N 2.101 121.975 119.950 -0.127 0.000 2.113 161 F HA -0.056 4.472 4.527 0.000 0.000 0.297 161 F C 2.595 178.285 175.800 -0.183 0.000 1.103 161 F CA 2.442 60.366 58.000 -0.126 0.000 1.248 161 F CB -0.750 38.168 39.000 -0.136 0.000 0.999 161 F HN 0.169 nan 8.300 nan 0.000 0.475 162 T N -0.201 114.310 114.554 -0.072 0.000 2.665 162 T HA -0.301 4.049 4.350 0.000 0.000 0.268 162 T C 1.975 176.313 174.700 -0.604 0.000 1.035 162 T CA 1.915 63.780 62.100 -0.391 0.000 1.151 162 T CB -0.357 68.141 68.868 -0.617 0.000 0.862 162 T HN 0.112 nan 8.240 nan 0.000 0.438 163 R N 0.953 121.203 120.500 -0.416 0.000 2.081 163 R HA -0.072 4.269 4.340 0.000 0.000 0.235 163 R C 2.445 178.736 176.300 -0.014 0.000 1.131 163 R CA 1.372 57.358 56.100 -0.191 0.000 0.960 163 R CB -0.486 29.793 30.300 -0.035 0.000 0.856 163 R HN 0.178 nan 8.270 nan 0.000 0.436 164 Q N 0.507 120.284 119.800 -0.039 0.000 2.084 164 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 164 Q C 2.213 178.249 176.000 0.062 0.000 0.978 164 Q CA 1.748 57.554 55.803 0.005 0.000 0.844 164 Q CB -0.340 28.354 28.738 -0.075 0.000 0.898 164 Q HN 0.435 nan 8.270 nan 0.000 0.426 165 L N -1.400 119.877 121.223 0.090 0.000 2.083 165 L HA -0.184 4.157 4.340 0.000 0.000 0.209 165 L C 2.213 179.273 176.870 0.316 0.000 1.083 165 L CA 0.843 55.822 54.840 0.232 0.000 0.752 165 L CB -0.527 41.747 42.059 0.357 0.000 0.899 165 L HN 0.283 nan 8.230 nan 0.000 0.433 166 W N 0.946 122.314 121.300 0.113 0.000 2.363 166 W HA -0.141 4.519 4.660 0.000 0.000 0.296 166 W C 2.503 179.005 176.519 -0.028 0.000 1.212 166 W CA 0.868 58.196 57.345 -0.028 0.000 1.260 166 W CB -0.649 28.791 29.460 -0.033 0.000 1.131 166 W HN 0.276 nan 8.180 nan 0.000 0.530 167 E N -1.187 119.150 120.200 0.229 0.000 2.208 167 E HA -0.051 4.300 4.350 0.000 0.000 0.193 167 E C 2.360 178.999 176.600 0.065 0.000 0.988 167 E CA 0.964 57.437 56.400 0.121 0.000 0.828 167 E CB -0.609 29.148 29.700 0.095 0.000 0.763 167 E HN 0.186 nan 8.360 nan 0.000 0.478 168 G N 0.150 108.991 108.800 0.068 0.000 2.708 168 G HA2 -0.083 3.878 3.960 0.000 0.000 0.210 168 G HA3 -0.083 3.878 3.960 0.000 0.000 0.210 168 G C 0.279 175.199 174.900 0.033 0.000 1.141 168 G CA 0.212 45.329 45.100 0.030 0.000 0.788 168 G HN 0.031 nan 8.290 nan 0.000 0.531 169 S N -1.999 113.724 115.700 0.038 0.000 2.582 169 S HA 0.241 4.711 4.470 0.000 0.000 0.296 169 S C 0.864 175.448 174.600 -0.026 0.000 1.118 169 S CA -0.475 57.733 58.200 0.013 0.000 0.947 169 S CB 0.986 64.207 63.200 0.034 0.000 1.131 169 S HN 0.092 nan 8.310 nan 0.000 0.453 170 T N 2.545 117.073 114.554 -0.044 0.000 2.680 170 T HA -0.250 4.100 4.350 0.000 0.000 0.268 170 T C 1.884 176.483 174.700 -0.168 0.000 1.033 170 T CA 2.218 64.264 62.100 -0.089 0.000 1.152 170 T CB -0.317 68.508 68.868 -0.071 0.000 0.859 170 T HN 0.864 nan 8.240 nan 0.000 0.452 171 E N 0.417 120.517 120.200 -0.167 0.000 2.338 171 E HA -0.109 4.241 4.350 0.000 0.000 0.197 171 E C 2.157 178.569 176.600 -0.313 0.000 1.007 171 E CA 1.042 57.294 56.400 -0.246 0.000 0.849 171 E CB -0.823 28.784 29.700 -0.156 0.000 0.774 171 E HN 0.518 nan 8.360 nan 0.000 0.506 172 C N 1.324 120.445 119.300 -0.299 0.000 2.413 172 C HA -0.129 4.331 4.460 0.000 0.000 0.276 172 C C 2.492 176.980 174.990 -0.837 0.000 1.248 172 C CA 0.512 59.187 59.018 -0.573 0.000 1.742 172 C CB -1.114 26.425 27.740 -0.335 0.000 2.017 172 C HN 0.549 nan 8.230 nan 0.000 0.481 173 L N 1.219 121.998 121.223 -0.739 0.000 2.042 173 L HA -0.104 4.237 4.340 0.000 0.000 0.210 173 L C 2.443 178.960 176.870 -0.587 0.000 1.076 173 L CA 2.100 56.326 54.840 -1.024 0.000 0.749 173 L CB -1.154 40.305 42.059 -1.000 0.000 0.893 173 L HN 0.252 nan 8.230 nan 0.000 0.432 174 V N -0.857 118.765 119.914 -0.487 0.000 2.358 174 V HA -0.210 3.910 4.120 0.000 0.000 0.246 174 V C 2.694 178.652 176.094 -0.226 0.000 1.047 174 V CA 1.397 63.478 62.300 -0.366 0.000 1.035 174 V CB -0.492 30.993 31.823 -0.563 0.000 0.658 174 V HN 0.273 nan 8.190 nan 0.000 0.452 175 V N 0.023 119.798 119.914 -0.233 0.000 2.379 175 V HA -0.080 4.041 4.120 0.000 0.000 0.245 175 V C 1.112 177.274 176.094 0.114 0.000 1.044 175 V CA 1.669 63.945 62.300 -0.041 0.000 1.036 175 V CB -0.555 31.288 31.823 0.033 0.000 0.664 175 V HN 0.726 nan 8.190 nan 0.000 0.453 176 F N -1.194 118.816 119.950 0.101 0.000 2.646 176 F HA 0.536 5.064 4.527 0.000 0.000 0.336 176 F C -1.924 174.061 175.800 0.308 0.000 1.437 176 F CA -2.690 55.419 58.000 0.182 0.000 1.142 176 F CB 0.003 39.113 39.000 0.184 0.000 1.530 176 F HN -0.051 nan 8.300 nan 0.000 0.591 177 P HA -0.136 nan 4.420 nan 0.000 0.222 177 P C 0.395 177.945 177.300 0.417 0.000 1.147 177 P CA 1.304 64.514 63.100 0.183 0.000 0.790 177 P CB 0.394 32.108 31.700 0.023 0.000 0.780 178 D N -0.423 120.202 120.400 0.375 0.000 2.349 178 D HA 0.161 4.801 4.640 0.000 0.000 0.224 178 D C 1.454 178.047 176.300 0.487 0.000 1.029 178 D CA 0.904 55.114 54.000 0.349 0.000 0.879 178 D CB -0.023 40.901 40.800 0.206 0.000 0.906 178 D HN 0.181 nan 8.370 nan 0.000 0.528 179 G N 0.514 109.648 108.800 0.556 0.000 2.693 179 G HA2 -0.213 3.747 3.960 0.000 0.000 0.226 179 G HA3 -0.213 3.747 3.960 0.000 0.000 0.226 179 G C -0.430 174.542 174.900 0.119 0.000 1.354 179 G CA -0.229 45.081 45.100 0.350 0.000 0.873 179 G HN 0.557 nan 8.290 nan 0.000 0.562 180 V N 0.298 120.099 119.914 -0.188 0.000 2.487 180 V HA 0.857 4.978 4.120 0.000 0.000 0.298 180 V C 0.737 176.476 176.094 -0.592 0.000 1.028 180 V CA 0.717 62.798 62.300 -0.365 0.000 0.860 180 V CB 1.320 32.916 31.823 -0.378 0.000 0.991 180 V HN 2.313 nan 8.190 nan 0.000 0.427 181 G N 6.730 115.090 108.800 -0.734 0.000 2.415 181 G HA2 0.587 4.547 3.960 0.000 0.000 0.269 181 G HA3 0.587 4.547 3.960 0.000 0.000 0.269 181 G C -0.537 174.151 174.900 -0.354 0.000 1.209 181 G CA -0.616 44.110 45.100 -0.623 0.000 0.835 181 G HN 0.793 nan 8.290 nan 0.000 0.534 182 I N 1.888 122.286 120.570 -0.287 0.000 2.433 182 I HA 0.381 4.551 4.170 0.000 0.000 0.292 182 I C 0.104 176.114 176.117 -0.178 0.000 1.001 182 I CA -0.722 60.416 61.300 -0.270 0.000 1.119 182 I CB 1.304 39.125 38.000 -0.298 0.000 1.289 182 I HN 0.227 nan 8.210 nan 0.000 0.438 183 L N 6.503 127.628 121.223 -0.163 0.000 2.416 183 L HA 0.495 4.836 4.340 0.000 0.000 0.262 183 L C -1.961 174.804 176.870 -0.175 0.000 1.093 183 L CA -1.643 53.097 54.840 -0.166 0.000 0.801 183 L CB 1.170 43.096 42.059 -0.222 0.000 1.191 183 L HN 0.369 nan 8.230 nan 0.000 0.459 184 P HA -0.064 nan 4.420 nan 0.000 0.274 184 P C -0.993 176.245 177.300 -0.103 0.000 1.246 184 P CA -0.504 62.545 63.100 -0.084 0.000 0.795 184 P CB 0.388 32.062 31.700 -0.043 0.000 1.006 185 W N 2.968 124.159 121.300 -0.181 0.000 2.257 185 W HA 0.195 4.855 4.660 0.000 0.000 0.337 185 W C -0.599 175.817 176.519 -0.170 0.000 1.321 185 W CA 0.573 57.824 57.345 -0.156 0.000 1.267 185 W CB 0.058 29.546 29.460 0.047 0.000 1.187 185 W HN 0.216 nan 8.180 nan 0.000 0.565 186 M N 5.460 124.380 119.600 -1.133 0.000 2.593 186 M HA 0.254 4.734 4.480 0.000 0.000 0.290 186 M C -0.742 174.598 176.300 -1.600 0.000 1.244 186 M CA -1.385 53.297 55.300 -1.029 0.000 0.857 186 M CB 1.634 33.815 32.600 -0.699 0.000 1.738 186 M HN -0.061 nan 8.290 nan 0.000 0.461 187 V N 3.965 123.321 119.914 -0.929 0.000 2.540 187 V HA 0.110 4.230 4.120 0.000 0.000 0.297 187 V C -1.825 173.959 176.094 -0.517 0.000 1.024 187 V CA -0.649 61.290 62.300 -0.602 0.000 1.105 187 V CB -0.228 31.492 31.823 -0.171 0.000 0.938 187 V HN 0.599 nan 8.190 nan 0.000 0.482 188 P HA 0.268 nan 4.420 nan 0.000 0.274 188 P C 0.676 177.925 177.300 -0.084 0.000 1.237 188 P CA 0.605 63.564 63.100 -0.236 0.000 0.793 188 P CB 1.008 32.776 31.700 0.113 0.000 0.977 189 G N -0.279 108.511 108.800 -0.016 0.000 2.136 189 G HA2 -0.175 3.785 3.960 0.000 0.000 0.242 189 G HA3 -0.175 3.785 3.960 0.000 0.000 0.242 189 G C 0.240 175.128 174.900 -0.020 0.000 0.989 189 G CA 0.458 45.579 45.100 0.035 0.000 0.682 189 G HN 0.942 nan 8.290 nan 0.000 0.522 190 T N -3.512 110.992 114.554 -0.083 0.000 2.949 190 T HA 0.636 4.986 4.350 0.000 0.000 0.287 190 T C 0.735 175.385 174.700 -0.083 0.000 1.034 190 T CA 0.315 62.365 62.100 -0.084 0.000 1.018 190 T CB 1.908 70.701 68.868 -0.123 0.000 1.135 190 T HN -0.111 nan 8.240 nan 0.000 0.532 191 D N 0.100 120.462 120.400 -0.064 0.000 2.178 191 D HA -0.003 4.637 4.640 0.000 0.000 0.202 191 D C 1.745 177.993 176.300 -0.087 0.000 0.974 191 D CA 0.951 54.918 54.000 -0.054 0.000 0.841 191 D CB 0.071 40.851 40.800 -0.034 0.000 0.953 191 D HN 0.671 nan 8.370 nan 0.000 0.478 192 E N 0.510 120.642 120.200 -0.113 0.000 2.047 192 E HA -0.100 4.250 4.350 0.000 0.000 0.191 192 E C 2.016 178.496 176.600 -0.200 0.000 0.987 192 E CA 0.413 56.730 56.400 -0.137 0.000 0.799 192 E CB -0.213 29.405 29.700 -0.136 0.000 0.752 192 E HN 0.307 nan 8.360 nan 0.000 0.449 193 I N 0.410 120.809 120.570 -0.285 0.000 2.394 193 I HA -0.156 4.014 4.170 0.000 0.000 0.251 193 I C 1.993 177.934 176.117 -0.294 0.000 1.136 193 I CA 1.232 62.271 61.300 -0.435 0.000 1.425 193 I CB -0.252 37.311 38.000 -0.727 0.000 1.079 193 I HN 0.201 nan 8.210 nan 0.000 0.425 194 G N -0.178 108.517 108.800 -0.176 0.000 2.433 194 G HA2 -0.334 3.626 3.960 0.000 0.000 0.216 194 G HA3 -0.334 3.626 3.960 0.000 0.000 0.216 194 G C 1.474 176.314 174.900 -0.101 0.000 1.186 194 G CA 0.750 45.787 45.100 -0.104 0.000 0.779 194 G HN 0.355 nan 8.290 nan 0.000 0.543 195 Q N 0.138 119.883 119.800 -0.092 0.000 2.061 195 Q HA 0.051 4.391 4.340 0.000 0.000 0.204 195 Q C 2.884 178.830 176.000 -0.090 0.000 0.984 195 Q CA 1.919 57.679 55.803 -0.073 0.000 0.846 195 Q CB -0.417 28.282 28.738 -0.065 0.000 0.902 195 Q HN 0.440 nan 8.270 nan 0.000 0.421 196 A N -0.754 121.990 122.820 -0.127 0.000 1.933 196 A HA -0.188 4.133 4.320 0.000 0.000 0.218 196 A C 2.219 179.736 177.584 -0.113 0.000 1.175 196 A CA 1.922 53.881 52.037 -0.129 0.000 0.628 196 A CB -0.882 18.007 19.000 -0.184 0.000 0.814 196 A HN 0.425 nan 8.150 nan 0.000 0.444 197 T N 0.208 114.683 114.554 -0.132 0.000 2.737 197 T HA 0.019 4.369 4.350 0.000 0.000 0.265 197 T C 2.257 176.885 174.700 -0.120 0.000 1.038 197 T CA 1.492 63.513 62.100 -0.131 0.000 1.144 197 T CB -0.446 68.278 68.868 -0.240 0.000 0.866 197 T HN 0.588 nan 8.240 nan 0.000 0.434 198 A N 1.256 124.015 122.820 -0.101 0.000 1.940 198 A HA -0.165 4.155 4.320 0.000 0.000 0.219 198 A C 2.330 179.892 177.584 -0.037 0.000 1.176 198 A CA 1.385 53.388 52.037 -0.058 0.000 0.631 198 A CB -0.632 18.350 19.000 -0.030 0.000 0.814 198 A HN 0.410 nan 8.150 nan 0.000 0.446 199 Q N -0.752 119.024 119.800 -0.040 0.000 2.050 199 Q HA -0.184 4.157 4.340 0.000 0.000 0.202 199 Q C 1.921 177.912 176.000 -0.015 0.000 0.980 199 Q CA 1.552 57.338 55.803 -0.028 0.000 0.840 199 Q CB -0.180 28.536 28.738 -0.036 0.000 0.898 199 Q HN 0.647 nan 8.270 nan 0.000 0.424 200 E N -0.090 120.106 120.200 -0.006 0.000 2.153 200 E HA -0.126 4.224 4.350 0.000 0.000 0.194 200 E C 1.831 178.476 176.600 0.075 0.000 0.988 200 E CA 0.609 57.046 56.400 0.062 0.000 0.811 200 E CB -0.043 29.681 29.700 0.039 0.000 0.746 200 E HN 0.340 nan 8.360 nan 0.000 0.466 201 M N 0.547 120.153 119.600 0.009 0.000 2.539 201 M HA -0.119 4.361 4.480 0.000 0.000 0.261 201 M C 1.736 178.027 176.300 -0.014 0.000 1.069 201 M CA 1.166 56.466 55.300 0.001 0.000 1.081 201 M CB -0.612 31.974 32.600 -0.023 0.000 1.412 201 M HN 0.114 nan 8.290 nan 0.000 0.482 202 Q N -0.411 119.369 119.800 -0.032 0.000 2.311 202 Q HA -0.100 4.240 4.340 0.000 0.000 0.203 202 Q C 1.371 177.311 176.000 -0.100 0.000 0.954 202 Q CA 0.941 56.716 55.803 -0.046 0.000 0.885 202 Q CB 0.147 28.861 28.738 -0.039 0.000 0.963 202 Q HN 0.484 nan 8.270 nan 0.000 0.471 203 K N -1.046 119.234 120.400 -0.199 0.000 2.412 203 K HA 0.169 4.489 4.320 0.000 0.000 0.202 203 K C -0.441 175.794 176.600 -0.608 0.000 1.102 203 K CA 0.125 56.157 56.287 -0.425 0.000 1.027 203 K CB 0.870 33.014 32.500 -0.592 0.000 0.931 203 K HN 0.151 nan 8.250 nan 0.000 0.557 204 H N -1.678 117.400 119.070 0.013 0.000 2.928 204 H HA 0.149 4.705 4.556 0.000 0.000 0.371 204 H C 0.327 175.660 175.328 0.009 0.000 1.186 204 H CA -0.700 55.360 56.048 0.020 0.000 1.134 204 H CB 1.943 31.698 29.762 -0.011 0.000 1.824 204 H HN -0.076 nan 8.280 nan 0.000 0.554 205 S N 0.710 116.500 115.700 0.149 0.000 2.535 205 S HA 0.186 4.656 4.470 0.000 0.000 0.214 205 S C -0.014 174.594 174.600 0.014 0.000 0.980 205 S CA 0.015 58.260 58.200 0.075 0.000 0.907 205 S CB 0.326 63.580 63.200 0.090 0.000 0.790 205 S HN 0.193 nan 8.310 nan 0.000 0.510 206 L N 2.127 123.336 121.223 -0.024 0.000 2.385 206 L HA 0.694 5.034 4.340 0.000 0.000 0.273 206 L C -1.036 175.741 176.870 -0.155 0.000 0.990 206 L CA -0.963 53.792 54.840 -0.143 0.000 0.821 206 L CB 1.926 43.807 42.059 -0.297 0.000 1.279 206 L HN 0.083 nan 8.230 nan 0.000 0.412 207 V N 4.925 124.740 119.914 -0.166 0.000 2.638 207 V HA 0.508 4.628 4.120 0.000 0.000 0.306 207 V C -0.238 175.727 176.094 -0.214 0.000 1.052 207 V CA -0.673 61.520 62.300 -0.177 0.000 0.885 207 V CB 2.314 34.059 31.823 -0.130 0.000 0.999 207 V HN 0.509 nan 8.190 nan 0.000 0.424 208 L N 3.372 124.449 121.223 -0.243 0.000 2.322 208 L HA 0.527 4.867 4.340 0.000 0.000 0.279 208 L C -1.205 175.657 176.870 -0.013 0.000 1.036 208 L CA -0.380 54.314 54.840 -0.244 0.000 0.807 208 L CB 1.742 43.511 42.059 -0.482 0.000 1.226 208 L HN 0.597 nan 8.230 nan 0.000 0.433 209 W N 3.617 124.753 121.300 -0.273 0.000 2.338 209 W HA 0.389 5.050 4.660 0.000 0.000 0.315 209 W C -2.163 174.195 176.519 -0.270 0.000 1.005 209 W CA -3.131 54.040 57.345 -0.290 0.000 1.380 209 W CB 0.369 29.637 29.460 -0.319 0.000 1.235 209 W HN 0.161 nan 8.180 nan 0.000 0.409 210 P HA -0.110 nan 4.420 nan 0.000 0.264 210 P C 0.079 177.090 177.300 -0.482 0.000 1.173 210 P CA 0.788 63.503 63.100 -0.643 0.000 0.761 210 P CB 0.119 31.173 31.700 -1.078 0.000 0.794 211 F N -1.800 118.124 119.950 -0.044 0.000 3.069 211 F HA -0.315 4.212 4.527 0.000 0.000 0.285 211 F C 1.115 177.068 175.800 0.255 0.000 0.827 211 F CA 1.100 59.120 58.000 0.033 0.000 1.108 211 F CB -2.225 36.780 39.000 0.008 0.000 1.252 211 F HN 0.614 nan 8.300 nan 0.000 0.483 212 H N -1.599 117.579 119.070 0.180 0.000 1.997 212 H HA 0.572 5.129 4.556 0.000 0.000 0.148 212 H C 1.280 176.615 175.328 0.011 0.000 1.058 212 H CA 0.370 56.494 56.048 0.126 0.000 1.092 212 H CB 1.268 31.189 29.762 0.265 0.000 0.873 212 H HN 0.210 nan 8.280 nan 0.000 0.301 213 G N 0.750 109.721 108.800 0.285 0.000 2.393 213 G HA2 0.347 4.307 3.960 0.000 0.000 0.264 213 G HA3 0.347 4.307 3.960 0.000 0.000 0.264 213 G C -1.957 172.907 174.900 -0.059 0.000 1.221 213 G CA 0.089 45.259 45.100 0.118 0.000 0.912 213 G HN 0.389 nan 8.290 nan 0.000 0.483 214 V N -0.705 119.109 119.914 -0.166 0.000 3.102 214 V HA 0.919 5.039 4.120 0.000 0.000 0.312 214 V C -1.673 174.260 176.094 -0.268 0.000 1.135 214 V CA -0.995 61.158 62.300 -0.245 0.000 1.022 214 V CB 1.992 33.625 31.823 -0.315 0.000 1.056 214 V HN 0.694 nan 8.190 nan 0.000 0.436 215 F N 2.235 121.931 119.950 -0.424 0.000 2.547 215 F HA 0.861 5.389 4.527 0.001 0.000 0.316 215 F C 0.533 176.161 175.800 -0.286 0.000 1.121 215 F CA -0.118 57.645 58.000 -0.395 0.000 0.911 215 F CB 2.395 41.074 39.000 -0.535 0.000 1.179 215 F HN 0.694 nan 8.300 nan 0.000 0.443 216 G N 0.764 109.501 108.800 -0.104 0.000 2.563 216 G HA2 0.561 4.521 3.960 0.000 0.000 0.302 216 G HA3 0.561 4.521 3.960 0.000 0.000 0.302 216 G C -1.722 173.162 174.900 -0.026 0.000 1.301 216 G CA -0.798 44.259 45.100 -0.072 0.000 0.965 216 G HN 0.593 nan 8.290 nan 0.000 0.480 217 S N -1.003 114.696 115.700 -0.001 0.000 2.542 217 S HA 0.922 5.392 4.470 0.000 0.000 0.293 217 S C -0.007 174.627 174.600 0.056 0.000 1.089 217 S CA 0.140 58.350 58.200 0.016 0.000 0.961 217 S CB 1.666 64.869 63.200 0.004 0.000 1.062 217 S HN 1.751 nan 8.310 nan 0.000 0.483 218 G N 2.518 111.368 108.800 0.083 0.000 2.576 218 G HA2 0.511 4.472 3.960 0.000 0.000 0.290 218 G HA3 0.511 4.472 3.960 0.000 0.000 0.290 218 G C -2.869 172.101 174.900 0.117 0.000 1.442 218 G CA -0.900 44.260 45.100 0.100 0.000 0.792 218 G HN 0.405 nan 8.290 nan 0.000 0.491 219 P HA 0.062 nan 4.420 nan 0.000 0.219 219 P C 0.980 178.352 177.300 0.120 0.000 1.150 219 P CA 1.591 64.752 63.100 0.103 0.000 0.814 219 P CB 0.163 31.910 31.700 0.078 0.000 0.787 220 T N -4.966 109.665 114.554 0.128 0.000 2.865 220 T HA 0.363 4.713 4.350 0.000 0.000 0.294 220 T C 0.773 175.579 174.700 0.177 0.000 1.119 220 T CA -0.835 61.355 62.100 0.149 0.000 1.007 220 T CB 0.779 69.712 68.868 0.107 0.000 1.225 220 T HN -0.312 nan 8.240 nan 0.000 0.515 221 L N 0.994 122.339 121.223 0.204 0.000 2.013 221 L HA -0.026 4.314 4.340 0.000 0.000 0.212 221 L C 2.174 179.166 176.870 0.203 0.000 1.073 221 L CA 1.925 56.889 54.840 0.207 0.000 0.753 221 L CB -1.383 40.797 42.059 0.200 0.000 0.890 221 L HN 0.768 nan 8.230 nan 0.000 0.432 222 D N -0.752 119.742 120.400 0.158 0.000 2.117 222 D HA -0.148 4.493 4.640 0.000 0.000 0.198 222 D C 2.123 178.541 176.300 0.198 0.000 0.982 222 D CA 0.982 55.071 54.000 0.148 0.000 0.828 222 D CB 0.083 40.935 40.800 0.088 0.000 0.967 222 D HN 0.429 nan 8.370 nan 0.000 0.464 223 E N 0.166 120.463 120.200 0.163 0.000 2.107 223 E HA -0.080 4.270 4.350 0.000 0.000 0.191 223 E C 2.054 178.758 176.600 0.173 0.000 0.982 223 E CA 0.897 57.390 56.400 0.155 0.000 0.809 223 E CB -0.394 29.379 29.700 0.122 0.000 0.756 223 E HN 0.267 nan 8.360 nan 0.000 0.459 224 T N 1.498 116.160 114.554 0.181 0.000 2.737 224 T HA -0.129 4.221 4.350 0.000 0.000 0.265 224 T C 1.630 176.443 174.700 0.189 0.000 1.038 224 T CA 1.007 63.202 62.100 0.158 0.000 1.144 224 T CB -0.490 68.470 68.868 0.154 0.000 0.866 224 T HN 0.153 nan 8.240 nan 0.000 0.434 225 F N 2.029 122.052 119.950 0.122 0.000 2.126 225 F HA -0.014 4.513 4.527 0.001 0.000 0.299 225 F C 2.447 178.349 175.800 0.170 0.000 1.096 225 F CA 1.401 59.500 58.000 0.165 0.000 1.255 225 F CB -0.640 38.459 39.000 0.164 0.000 0.997 225 F HN 0.195 nan 8.300 nan 0.000 0.479 226 G N 0.430 109.472 108.800 0.403 0.000 2.422 226 G HA2 -0.291 3.669 3.960 0.000 0.000 0.218 226 G HA3 -0.291 3.669 3.960 0.000 0.000 0.218 226 G C 1.519 176.517 174.900 0.163 0.000 1.146 226 G CA 1.003 46.276 45.100 0.289 0.000 0.769 226 G HN 0.440 nan 8.290 nan 0.000 0.547 227 L N 0.689 121.987 121.223 0.125 0.000 2.005 227 L HA 0.103 4.444 4.340 0.000 0.000 0.207 227 L C 2.673 179.540 176.870 -0.005 0.000 1.072 227 L CA 1.412 56.311 54.840 0.098 0.000 0.744 227 L CB -0.480 41.627 42.059 0.080 0.000 0.895 227 L HN 0.244 nan 8.230 nan 0.000 0.433 228 I N -0.183 120.321 120.570 -0.110 0.000 2.179 228 I HA -0.286 3.885 4.170 0.000 0.000 0.242 228 I C 2.212 178.171 176.117 -0.264 0.000 1.088 228 I CA 1.667 62.800 61.300 -0.278 0.000 1.357 228 I CB -0.557 37.203 38.000 -0.399 0.000 1.051 228 I HN 0.365 nan 8.210 nan 0.000 0.409 229 D N 0.573 120.894 120.400 -0.133 0.000 2.149 229 D HA -0.160 4.480 4.640 0.000 0.000 0.198 229 D C 2.094 178.453 176.300 0.097 0.000 0.990 229 D CA 1.530 55.579 54.000 0.083 0.000 0.839 229 D CB 0.036 40.970 40.800 0.224 0.000 0.948 229 D HN 0.209 nan 8.370 nan 0.000 0.460 230 T N -0.319 114.303 114.554 0.114 0.000 2.708 230 T HA -0.100 4.251 4.350 0.000 0.000 0.266 230 T C 1.963 176.785 174.700 0.204 0.000 1.037 230 T CA 1.664 63.872 62.100 0.180 0.000 1.146 230 T CB -0.544 68.474 68.868 0.250 0.000 0.865 230 T HN 0.236 nan 8.240 nan 0.000 0.435 231 A N 1.479 124.378 122.820 0.132 0.000 1.908 231 A HA -0.157 4.163 4.320 0.000 0.000 0.218 231 A C 2.203 179.779 177.584 -0.013 0.000 1.181 231 A CA 2.093 54.138 52.037 0.013 0.000 0.627 231 A CB -0.604 18.190 19.000 -0.343 0.000 0.818 231 A HN 0.494 nan 8.150 nan 0.000 0.445 232 E N -0.025 120.118 120.200 -0.095 0.000 2.208 232 E HA -0.153 4.197 4.350 0.000 0.000 0.193 232 E C 1.885 178.510 176.600 0.042 0.000 0.988 232 E CA 1.550 57.893 56.400 -0.094 0.000 0.828 232 E CB -0.117 29.408 29.700 -0.292 0.000 0.763 232 E HN 0.443 nan 8.360 nan 0.000 0.478 233 K N -0.019 120.435 120.400 0.090 0.000 2.057 233 K HA 0.011 4.331 4.320 0.000 0.000 0.206 233 K C 2.181 178.830 176.600 0.081 0.000 1.050 233 K CA 1.612 57.961 56.287 0.103 0.000 0.935 233 K CB -0.902 31.665 32.500 0.112 0.000 0.715 233 K HN 0.083 nan 8.250 nan 0.000 0.439 234 S N -0.407 115.353 115.700 0.100 0.000 2.356 234 S HA -0.085 4.385 4.470 0.000 0.000 0.223 234 S C 1.948 176.585 174.600 0.062 0.000 1.032 234 S CA 1.354 59.612 58.200 0.097 0.000 1.005 234 S CB -0.596 62.710 63.200 0.176 0.000 0.867 234 S HN 0.467 nan 8.310 nan 0.000 0.449 235 A N 0.939 123.801 122.820 0.070 0.000 1.902 235 A HA -0.188 4.132 4.320 0.000 0.000 0.217 235 A C 2.156 179.763 177.584 0.039 0.000 1.181 235 A CA 1.941 54.015 52.037 0.062 0.000 0.623 235 A CB -1.040 18.004 19.000 0.075 0.000 0.818 235 A HN 0.733 nan 8.150 nan 0.000 0.443 236 Q N -0.242 119.586 119.800 0.046 0.000 2.096 236 Q HA -0.163 4.178 4.340 0.000 0.000 0.204 236 Q C 1.971 177.975 176.000 0.007 0.000 0.982 236 Q CA 2.181 58.009 55.803 0.042 0.000 0.850 236 Q CB -0.260 28.517 28.738 0.064 0.000 0.901 236 Q HN 0.427 nan 8.270 nan 0.000 0.422 237 V N 1.068 120.978 119.914 -0.007 0.000 2.261 237 V HA -0.296 3.824 4.120 0.000 0.000 0.246 237 V C 2.391 178.411 176.094 -0.125 0.000 1.047 237 V CA 1.721 63.994 62.300 -0.045 0.000 1.015 237 V CB -0.612 31.192 31.823 -0.032 0.000 0.642 237 V HN 0.402 nan 8.190 nan 0.000 0.446 238 L N -0.289 120.834 121.223 -0.168 0.000 2.013 238 L HA -0.197 4.144 4.340 0.000 0.000 0.212 238 L C 2.493 179.135 176.870 -0.381 0.000 1.073 238 L CA 1.363 55.959 54.840 -0.406 0.000 0.753 238 L CB -0.885 41.000 42.059 -0.290 0.000 0.890 238 L HN 0.202 nan 8.230 nan 0.000 0.432 239 V N -0.136 119.723 119.914 -0.091 0.000 2.392 239 V HA -0.291 3.829 4.120 0.000 0.000 0.249 239 V C 2.478 178.567 176.094 -0.010 0.000 1.059 239 V CA 1.809 64.125 62.300 0.026 0.000 1.051 239 V CB -0.551 31.312 31.823 0.067 0.000 0.658 239 V HN 0.426 nan 8.190 nan 0.000 0.455 240 K N -0.427 119.943 120.400 -0.049 0.000 2.062 240 K HA -0.083 4.238 4.320 0.000 0.000 0.205 240 K C 2.052 178.617 176.600 -0.058 0.000 1.051 240 K CA 1.179 57.446 56.287 -0.034 0.000 0.941 240 K CB -0.334 32.149 32.500 -0.028 0.000 0.719 240 K HN 0.309 nan 8.250 nan 0.000 0.440 241 V N 0.713 120.536 119.914 -0.151 0.000 2.343 241 V HA -0.263 3.857 4.120 0.000 0.000 0.247 241 V C 1.890 177.933 176.094 -0.085 0.000 1.051 241 V CA 1.671 63.870 62.300 -0.168 0.000 1.036 241 V CB -0.622 31.030 31.823 -0.284 0.000 0.654 241 V HN 0.307 nan 8.190 nan 0.000 0.451 242 Y N 0.230 120.530 120.300 -0.001 0.000 2.242 242 Y HA -0.185 4.365 4.550 0.000 0.000 0.291 242 Y C 2.785 178.685 175.900 0.000 0.000 1.137 242 Y CA 0.972 59.070 58.100 -0.004 0.000 1.181 242 Y CB -0.302 38.153 38.460 -0.008 0.000 0.989 242 Y HN 0.192 nan 8.280 nan 0.000 0.527 243 S N -0.059 115.720 115.700 0.132 0.000 2.447 243 S HA -0.122 4.348 4.470 0.000 0.000 0.233 243 S C 1.538 176.170 174.600 0.053 0.000 1.006 243 S CA 1.000 59.246 58.200 0.077 0.000 0.957 243 S CB -0.217 63.014 63.200 0.051 0.000 0.773 243 S HN 0.440 nan 8.310 nan 0.000 0.507 244 M N 0.250 119.877 119.600 0.044 0.000 2.494 244 M HA 0.208 4.688 4.480 0.000 0.000 0.232 244 M C 1.402 177.726 176.300 0.039 0.000 1.137 244 M CA 0.293 55.611 55.300 0.029 0.000 1.012 244 M CB 0.530 33.136 32.600 0.011 0.000 1.567 244 M HN 0.477 nan 8.290 nan 0.000 0.486 245 G N 0.128 108.966 108.800 0.063 0.000 2.201 245 G HA2 -0.035 3.925 3.960 0.000 0.000 0.212 245 G HA3 -0.035 3.925 3.960 0.000 0.000 0.212 245 G C 0.365 175.318 174.900 0.089 0.000 0.994 245 G CA -0.342 44.795 45.100 0.062 0.000 0.644 245 G HN 0.887 nan 8.290 nan 0.000 0.508 246 G N -0.818 108.058 108.800 0.127 0.000 2.555 246 G HA2 0.272 4.232 3.960 0.000 0.000 0.686 246 G HA3 0.272 4.232 3.960 0.000 0.000 0.686 246 G C -0.090 174.865 174.900 0.092 0.000 1.275 246 G CA -0.116 45.091 45.100 0.178 0.000 0.871 246 G HN 1.038 nan 8.290 nan 0.000 0.603 247 M N 1.049 120.709 119.600 0.099 0.000 2.303 247 M HA 0.173 4.653 4.480 0.000 0.000 0.350 247 M C 1.657 177.980 176.300 0.040 0.000 1.518 247 M CA 0.635 55.963 55.300 0.046 0.000 1.070 247 M CB 0.787 33.418 32.600 0.052 0.000 1.910 247 M HN 0.700 nan 8.290 nan 0.000 0.458 248 K N 3.062 123.476 120.400 0.024 0.000 2.352 248 K HA 0.059 4.379 4.320 0.000 0.000 0.194 248 K C 0.053 176.664 176.600 0.018 0.000 1.038 248 K CA 0.535 56.835 56.287 0.021 0.000 1.023 248 K CB 0.676 33.186 32.500 0.017 0.000 0.840 248 K HN 0.731 nan 8.250 nan 0.000 0.519 249 Q N -0.092 119.717 119.800 0.016 0.000 2.482 249 Q HA 0.362 4.703 4.340 0.000 0.000 0.286 249 Q C -1.250 174.759 176.000 0.015 0.000 1.007 249 Q CA -0.754 55.058 55.803 0.015 0.000 0.801 249 Q CB 1.915 30.660 28.738 0.012 0.000 1.455 249 Q HN 0.016 nan 8.270 nan 0.000 0.398 250 T N -0.559 114.006 114.554 0.018 0.000 2.693 250 T HA 0.505 4.855 4.350 0.000 0.000 0.304 250 T C -1.100 173.615 174.700 0.024 0.000 1.471 250 T CA -0.705 61.407 62.100 0.020 0.000 0.993 250 T CB 1.001 69.886 68.868 0.030 0.000 1.554 250 T HN 0.557 nan 8.240 nan 0.000 0.496 251 I N 3.564 124.152 120.570 0.030 0.000 2.517 251 I HA 0.249 4.419 4.170 0.000 0.000 0.285 251 I C 1.182 177.325 176.117 0.042 0.000 1.106 251 I CA -0.167 61.151 61.300 0.030 0.000 1.402 251 I CB 0.890 38.907 38.000 0.029 0.000 1.399 251 I HN 0.658 nan 8.210 nan 0.000 0.535 252 S N 6.615 122.336 115.700 0.034 0.000 2.669 252 S HA 0.310 4.780 4.470 0.000 0.000 0.270 252 S C 1.164 175.791 174.600 0.046 0.000 1.225 252 S CA -0.705 57.519 58.200 0.040 0.000 0.991 252 S CB 1.763 64.981 63.200 0.029 0.000 0.987 252 S HN 0.715 nan 8.310 nan 0.000 0.552 253 R N 0.534 121.066 120.500 0.054 0.000 2.083 253 R HA -0.174 4.166 4.340 0.000 0.000 0.237 253 R C 2.224 178.545 176.300 0.036 0.000 1.137 253 R CA 2.064 58.201 56.100 0.061 0.000 0.951 253 R CB -0.676 29.661 30.300 0.062 0.000 0.851 253 R HN 0.960 nan 8.270 nan 0.000 0.434 254 E N 0.341 120.557 120.200 0.027 0.000 2.058 254 E HA -0.230 4.120 4.350 0.000 0.000 0.194 254 E C 1.700 178.304 176.600 0.007 0.000 0.997 254 E CA 1.733 58.143 56.400 0.016 0.000 0.801 254 E CB 0.045 29.753 29.700 0.015 0.000 0.746 254 E HN 0.464 nan 8.360 nan 0.000 0.450 255 E N 0.309 120.513 120.200 0.007 0.000 2.077 255 E HA -0.181 4.169 4.350 0.000 0.000 0.193 255 E C 2.313 178.900 176.600 -0.022 0.000 0.989 255 E CA 1.026 57.425 56.400 -0.002 0.000 0.800 255 E CB -0.083 29.619 29.700 0.003 0.000 0.746 255 E HN 0.309 nan 8.360 nan 0.000 0.452 256 L N 0.616 121.822 121.223 -0.029 0.000 2.042 256 L HA -0.236 4.105 4.340 0.000 0.000 0.210 256 L C 2.434 179.243 176.870 -0.101 0.000 1.076 256 L CA 1.090 55.875 54.840 -0.091 0.000 0.749 256 L CB -0.412 41.609 42.059 -0.063 0.000 0.893 256 L HN 0.170 nan 8.230 nan 0.000 0.432 257 I N -0.268 120.274 120.570 -0.047 0.000 2.179 257 I HA -0.282 3.888 4.170 0.000 0.000 0.242 257 I C 2.791 178.891 176.117 -0.029 0.000 1.088 257 I CA 1.246 62.525 61.300 -0.035 0.000 1.357 257 I CB -0.462 37.534 38.000 -0.007 0.000 1.051 257 I HN 0.192 nan 8.210 nan 0.000 0.409 258 A N 0.455 123.265 122.820 -0.017 0.000 1.940 258 A HA -0.225 4.095 4.320 0.000 0.000 0.219 258 A C 2.255 179.845 177.584 0.009 0.000 1.176 258 A CA 1.632 53.665 52.037 -0.006 0.000 0.631 258 A CB -0.810 18.189 19.000 -0.001 0.000 0.814 258 A HN 0.392 nan 8.150 nan 0.000 0.446 259 L N -0.043 121.185 121.223 0.008 0.000 2.017 259 L HA -0.013 4.327 4.340 0.000 0.000 0.208 259 L C 2.444 179.360 176.870 0.076 0.000 1.073 259 L CA 2.350 57.223 54.840 0.055 0.000 0.745 259 L CB -1.005 41.024 42.059 -0.050 0.000 0.894 259 L HN 0.298 nan 8.230 nan 0.000 0.432 260 G N -1.056 107.721 108.800 -0.037 0.000 2.422 260 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 260 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 260 G C 1.713 176.622 174.900 0.014 0.000 1.146 260 G CA 0.710 45.787 45.100 -0.038 0.000 0.769 260 G HN 0.349 nan 8.290 nan 0.000 0.547 261 K N -0.036 120.364 120.400 0.000 0.000 2.001 261 K HA -0.080 4.241 4.320 0.000 0.000 0.208 261 K C 2.606 179.185 176.600 -0.034 0.000 1.048 261 K CA 1.242 57.521 56.287 -0.014 0.000 0.932 261 K CB -0.117 32.371 32.500 -0.020 0.000 0.715 261 K HN 0.158 nan 8.250 nan 0.000 0.437 262 R N 0.412 120.887 120.500 -0.042 0.000 2.120 262 R HA -0.094 4.247 4.340 0.000 0.000 0.234 262 R C 1.250 177.332 176.300 -0.363 0.000 1.123 262 R CA 1.454 57.431 56.100 -0.205 0.000 0.975 262 R CB -0.218 29.931 30.300 -0.253 0.000 0.866 262 R HN 0.069 nan 8.270 nan 0.000 0.446 263 F N -0.126 119.789 119.950 -0.059 0.000 2.641 263 F HA 0.375 4.902 4.527 0.000 0.000 0.302 263 F C 1.197 176.969 175.800 -0.047 0.000 1.098 263 F CA 0.241 58.209 58.000 -0.054 0.000 1.318 263 F CB 0.557 39.516 39.000 -0.070 0.000 1.035 263 F HN 0.226 nan 8.300 nan 0.000 0.551 264 G N 1.635 110.462 108.800 0.044 0.000 2.338 264 G HA2 -0.201 3.759 3.960 0.000 0.000 0.296 264 G HA3 -0.201 3.759 3.960 0.000 0.000 0.296 264 G C -0.469 174.454 174.900 0.039 0.000 1.040 264 G CA 0.255 45.369 45.100 0.024 0.000 1.004 264 G HN 0.249 nan 8.290 nan 0.000 0.509 265 V N -0.084 119.851 119.914 0.035 0.000 2.876 265 V HA 0.853 4.973 4.120 0.000 0.000 0.312 265 V C 0.376 176.468 176.094 -0.004 0.000 1.085 265 V CA 0.061 62.371 62.300 0.017 0.000 0.945 265 V CB 2.443 34.272 31.823 0.010 0.000 1.017 265 V HN 0.892 nan 8.190 nan 0.000 0.428 266 T N 5.469 120.030 114.554 0.011 0.000 2.821 266 T HA 0.572 4.923 4.350 0.000 0.000 0.307 266 T C -2.602 172.121 174.700 0.039 0.000 1.034 266 T CA -1.748 60.363 62.100 0.018 0.000 0.953 266 T CB 1.263 70.148 68.868 0.028 0.000 0.968 266 T HN 0.438 nan 8.240 nan 0.000 0.462 267 P HA 0.168 nan 4.420 nan 0.000 0.268 267 P C 0.008 177.470 177.300 0.271 0.000 1.205 267 P CA -0.758 62.375 63.100 0.055 0.000 0.771 267 P CB 0.314 31.917 31.700 -0.162 0.000 0.858 268 L N 2.829 124.338 121.223 0.477 0.000 2.700 268 L HA -0.017 4.324 4.340 0.000 0.000 0.276 268 L C 1.496 178.545 176.870 0.298 0.000 1.200 268 L CA 0.531 55.583 54.840 0.354 0.000 0.951 268 L CB -0.480 41.781 42.059 0.337 0.000 1.226 268 L HN 0.571 nan 8.230 nan 0.000 0.489 269 A N 3.389 126.318 122.820 0.182 0.000 1.883 269 A HA -0.222 4.099 4.320 0.000 0.000 0.217 269 A C 2.184 179.841 177.584 0.122 0.000 1.186 269 A CA 2.116 54.237 52.037 0.140 0.000 0.624 269 A CB -0.986 18.070 19.000 0.094 0.000 0.822 269 A HN 0.990 nan 8.150 nan 0.000 0.444 270 S N 0.378 116.135 115.700 0.094 0.000 2.383 270 S HA -0.060 4.410 4.470 0.000 0.000 0.229 270 S C 2.058 176.686 174.600 0.047 0.000 1.030 270 S CA 1.475 59.711 58.200 0.060 0.000 1.002 270 S CB -0.765 62.460 63.200 0.041 0.000 0.829 270 S HN 0.967 nan 8.310 nan 0.000 0.467 271 A N 1.345 124.182 122.820 0.027 0.000 1.968 271 A HA 0.284 4.604 4.320 0.000 0.000 0.217 271 A C 2.233 179.899 177.584 0.136 0.000 1.169 271 A CA 0.814 52.820 52.037 -0.051 0.000 0.638 271 A CB -0.607 18.131 19.000 -0.436 0.000 0.812 271 A HN 0.503 nan 8.150 nan 0.000 0.446 272 L N -0.931 120.459 121.223 0.279 0.000 2.156 272 L HA -0.112 4.228 4.340 0.000 0.000 0.208 272 L C 2.954 179.914 176.870 0.150 0.000 1.095 272 L CA 1.113 56.121 54.840 0.279 0.000 0.770 272 L CB -0.492 41.717 42.059 0.251 0.000 0.914 272 L HN 0.465 nan 8.230 nan 0.000 0.439 273 A N -0.126 122.761 122.820 0.112 0.000 1.972 273 A HA -0.112 4.208 4.320 0.000 0.000 0.219 273 A C 1.247 178.868 177.584 0.062 0.000 1.169 273 A CA 0.616 52.697 52.037 0.074 0.000 0.635 273 A CB -0.366 18.669 19.000 0.058 0.000 0.810 273 A HN 0.215 nan 8.150 nan 0.000 0.446 274 L N 0.000 121.259 121.223 0.060 0.000 2.949 274 L HA 0.000 4.340 4.340 0.000 0.000 0.249 274 L CA 0.000 54.867 54.840 0.045 0.000 0.813 274 L CB 0.000 42.079 42.059 0.033 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502