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_F 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 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.561 32.600 -0.064 0.000 1.302 2 Q N 2.924 122.730 119.800 0.009 0.000 2.349 2 Q HA 0.104 4.444 4.340 -0.000 0.000 0.287 2 Q C -0.627 175.439 176.000 0.111 0.000 1.044 2 Q CA 0.175 56.010 55.803 0.053 0.000 0.918 2 Q CB 0.562 29.344 28.738 0.074 0.000 1.242 2 Q HN 0.749 nan 8.270 nan 0.000 0.405 3 N N 3.784 122.516 118.700 0.054 0.000 2.518 3 N HA -0.052 4.688 4.740 -0.000 0.000 0.266 3 N C 0.957 176.404 175.510 -0.105 0.000 1.196 3 N CA 0.146 53.206 53.050 0.017 0.000 0.947 3 N CB 0.628 39.113 38.487 -0.003 0.000 1.098 3 N HN 0.843 nan 8.380 nan 0.000 0.450 4 I N 2.502 122.905 120.570 -0.277 0.000 2.423 4 I HA -0.305 3.865 4.170 -0.000 0.000 0.254 4 I C 1.994 177.610 176.117 -0.835 0.000 1.151 4 I CA 1.454 62.236 61.300 -0.863 0.000 1.421 4 I CB -0.115 37.320 38.000 -0.941 0.000 1.079 4 I HN 0.737 nan 8.210 nan 0.000 0.431 5 T N -1.850 112.423 114.554 -0.469 0.000 2.929 5 T HA -0.168 4.182 4.350 -0.000 0.000 0.271 5 T C 1.552 176.060 174.700 -0.320 0.000 1.085 5 T CA 0.844 62.751 62.100 -0.321 0.000 1.125 5 T CB -0.192 68.629 68.868 -0.078 0.000 0.874 5 T HN 0.368 nan 8.240 nan 0.000 0.494 6 Q N 1.826 121.444 119.800 -0.302 0.000 2.319 6 Q HA 0.247 4.587 4.340 -0.000 0.000 0.202 6 Q C 1.174 177.004 176.000 -0.283 0.000 0.896 6 Q CA 0.120 55.793 55.803 -0.216 0.000 0.942 6 Q CB 0.260 28.938 28.738 -0.099 0.000 1.083 6 Q HN 0.813 nan 8.270 nan 0.000 0.510 7 S N 0.310 115.661 115.700 -0.582 0.000 2.589 7 S HA 0.030 4.500 4.470 -0.000 0.000 0.265 7 S C 1.211 175.455 174.600 -0.593 0.000 1.342 7 S CA -0.641 57.111 58.200 -0.747 0.000 1.005 7 S CB 0.407 62.554 63.200 -1.755 0.000 0.909 7 S HN 0.568 nan 8.310 nan 0.000 0.555 8 W N 2.076 123.139 121.300 -0.394 0.000 2.363 8 W HA -0.160 4.500 4.660 0.000 0.000 0.296 8 W C 1.409 177.823 176.519 -0.173 0.000 1.212 8 W CA 1.093 58.331 57.345 -0.178 0.000 1.260 8 W CB -1.078 28.384 29.460 0.003 0.000 1.131 8 W HN 0.812 nan 8.180 nan 0.000 0.530 9 F N 0.708 119.980 119.950 -1.130 0.000 2.234 9 F HA 0.062 4.589 4.527 -0.000 0.000 0.296 9 F C 2.183 177.680 175.800 -0.505 0.000 1.089 9 F CA 0.891 58.220 58.000 -1.118 0.000 1.343 9 F CB -1.604 36.462 39.000 -1.557 0.000 1.040 9 F HN -0.249 nan 8.300 nan 0.000 0.498 10 V N 0.739 120.168 119.914 -0.808 0.000 2.358 10 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 10 V C 2.610 178.558 176.094 -0.245 0.000 1.047 10 V CA 1.723 63.782 62.300 -0.402 0.000 1.035 10 V CB -0.726 30.796 31.823 -0.501 0.000 0.658 10 V HN 0.341 nan 8.190 nan 0.000 0.452 11 Q N 0.343 119.989 119.800 -0.255 0.000 2.124 11 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 11 Q C 2.392 178.361 176.000 -0.052 0.000 0.977 11 Q CA 1.926 57.655 55.803 -0.124 0.000 0.850 11 Q CB -0.816 27.867 28.738 -0.091 0.000 0.901 11 Q HN 0.684 nan 8.270 nan 0.000 0.429 12 G N 0.331 109.128 108.800 -0.006 0.000 2.408 12 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 12 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 12 G C 1.450 176.360 174.900 0.016 0.000 1.150 12 G CA 0.493 45.634 45.100 0.068 0.000 0.776 12 G HN 0.164 nan 8.290 nan 0.000 0.542 13 M N 0.336 119.926 119.600 -0.017 0.000 2.175 13 M HA 0.092 4.572 4.480 -0.000 0.000 0.264 13 M C 2.617 178.869 176.300 -0.081 0.000 1.063 13 M CA 0.869 56.146 55.300 -0.038 0.000 1.119 13 M CB -0.866 31.717 32.600 -0.027 0.000 1.377 13 M HN 0.229 nan 8.290 nan 0.000 0.415 14 I N -0.003 120.524 120.570 -0.071 0.000 2.208 14 I HA -0.338 3.832 4.170 -0.000 0.000 0.245 14 I C 2.635 178.711 176.117 -0.069 0.000 1.097 14 I CA 1.335 62.593 61.300 -0.071 0.000 1.363 14 I CB -0.472 37.493 38.000 -0.057 0.000 1.051 14 I HN 0.336 nan 8.210 nan 0.000 0.413 15 K N 1.248 121.610 120.400 -0.063 0.000 2.025 15 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 15 K C 2.214 178.744 176.600 -0.117 0.000 1.049 15 K CA 1.553 57.792 56.287 -0.080 0.000 0.933 15 K CB -0.096 32.359 32.500 -0.075 0.000 0.714 15 K HN 0.287 nan 8.250 nan 0.000 0.438 16 A N 0.792 123.555 122.820 -0.095 0.000 1.873 16 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 16 A C 2.207 179.791 177.584 0.000 0.000 1.186 16 A CA 2.225 54.226 52.037 -0.059 0.000 0.616 16 A CB -1.130 17.898 19.000 0.046 0.000 0.823 16 A HN 0.634 nan 8.150 nan 0.000 0.442 17 T N -2.926 111.528 114.554 -0.167 0.000 2.821 17 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 17 T C 1.796 176.523 174.700 0.046 0.000 1.046 17 T CA 2.009 63.893 62.100 -0.360 0.000 1.139 17 T CB -1.041 67.367 68.868 -0.767 0.000 0.871 17 T HN 0.326 nan 8.240 nan 0.000 0.454 18 T N 1.963 116.539 114.554 0.037 0.000 2.777 18 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 18 T C 1.672 176.474 174.700 0.169 0.000 1.040 18 T CA 1.431 63.616 62.100 0.141 0.000 1.141 18 T CB -0.542 68.363 68.868 0.061 0.000 0.868 18 T HN 0.384 nan 8.240 nan 0.000 0.444 19 D N 1.380 121.810 120.400 0.050 0.000 2.117 19 D HA 0.027 4.667 4.640 -0.000 0.000 0.197 19 D C 2.336 178.711 176.300 0.125 0.000 0.987 19 D CA 1.178 55.170 54.000 -0.013 0.000 0.829 19 D CB -0.444 40.153 40.800 -0.339 0.000 0.961 19 D HN 0.407 nan 8.370 nan 0.000 0.460 20 A N 0.777 123.810 122.820 0.354 0.000 1.969 20 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 20 A C 2.102 179.788 177.584 0.170 0.000 1.169 20 A CA 0.972 53.192 52.037 0.304 0.000 0.635 20 A CB -1.079 18.330 19.000 0.682 0.000 0.810 20 A HN 0.500 nan 8.150 nan 0.000 0.445 21 W N 0.844 122.237 121.300 0.154 0.000 2.354 21 W HA -0.174 4.486 4.660 0.000 0.000 0.315 21 W C 1.396 177.895 176.519 -0.032 0.000 1.206 21 W CA 1.625 59.021 57.345 0.086 0.000 1.290 21 W CB -0.461 29.075 29.460 0.128 0.000 1.152 21 W HN 0.278 nan 8.180 nan 0.000 0.489 22 L N 1.270 122.349 121.223 -0.240 0.000 2.191 22 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 22 L C 2.545 179.141 176.870 -0.458 0.000 1.103 22 L CA 1.128 55.727 54.840 -0.402 0.000 0.769 22 L CB -0.755 41.218 42.059 -0.144 0.000 0.908 22 L HN -0.162 nan 8.230 nan 0.000 0.438 23 K N 0.211 120.288 120.400 -0.537 0.000 2.366 23 K HA 0.047 4.367 4.320 -0.000 0.000 0.198 23 K C 1.339 177.559 176.600 -0.632 0.000 1.044 23 K CA 0.903 56.717 56.287 -0.788 0.000 0.973 23 K CB -0.067 31.366 32.500 -1.777 0.000 0.767 23 K HN 0.398 nan 8.250 nan 0.000 0.475 24 G N 0.620 109.115 108.800 -0.509 0.000 2.149 24 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.235 24 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.235 24 G C 0.177 175.092 174.900 0.026 0.000 1.018 24 G CA 0.073 44.994 45.100 -0.299 0.000 0.728 24 G HN 0.214 nan 8.290 nan 0.000 0.508 25 W N 0.553 121.792 121.300 -0.101 0.000 3.278 25 W HA 0.385 5.045 4.660 -0.000 0.000 0.308 25 W C 0.364 176.794 176.519 -0.148 0.000 1.253 25 W CA -0.141 57.152 57.345 -0.086 0.000 1.759 25 W CB 0.267 29.671 29.460 -0.094 0.000 1.093 25 W HN 0.297 nan 8.180 nan 0.000 0.648 26 D N 1.596 122.034 120.400 0.065 0.000 2.849 26 D HA -0.017 4.623 4.640 -0.000 0.000 0.314 26 D C 0.253 176.566 176.300 0.022 0.000 1.210 26 D CA 0.058 53.971 54.000 -0.144 0.000 0.756 26 D CB 0.966 41.551 40.800 -0.359 0.000 1.222 26 D HN 0.075 nan 8.370 nan 0.000 0.521 27 E N 1.070 121.286 120.200 0.028 0.000 2.436 27 E HA 0.033 4.383 4.350 -0.000 0.000 0.262 27 E C 0.853 177.338 176.600 -0.192 0.000 1.063 27 E CA -0.032 56.399 56.400 0.052 0.000 0.944 27 E CB 1.816 31.544 29.700 0.046 0.000 0.950 27 E HN 0.263 nan 8.360 nan 0.000 0.444 28 R N 1.433 121.671 120.500 -0.436 0.000 3.793 28 R HA -0.311 4.029 4.340 -0.000 0.000 0.464 28 R C 1.057 176.713 176.300 -1.073 0.000 0.241 28 R CA 2.468 57.957 56.100 -1.019 0.000 1.464 28 R CB -1.365 28.674 30.300 -0.434 0.000 0.954 28 R HN 0.953 nan 8.270 nan 0.000 0.583 29 N N 0.943 119.348 118.700 -0.493 0.000 2.214 29 N HA 0.088 4.828 4.740 -0.000 0.000 0.214 29 N C 0.187 175.565 175.510 -0.221 0.000 1.132 29 N CA 0.590 53.527 53.050 -0.189 0.000 0.856 29 N CB 0.641 39.170 38.487 0.069 0.000 1.020 29 N HN 0.528 nan 8.380 nan 0.000 0.509 30 G N 0.105 108.705 108.800 -0.334 0.000 2.353 30 G HA2 0.409 4.369 3.960 -0.000 0.000 0.239 30 G HA3 0.409 4.369 3.960 -0.000 0.000 0.239 30 G C 0.612 174.955 174.900 -0.928 0.000 1.295 30 G CA 0.527 45.264 45.100 -0.605 0.000 0.884 30 G HN 0.587 nan 8.290 nan 0.000 0.537 31 G N 1.569 109.834 108.800 -0.891 0.000 2.699 31 G HA2 0.293 4.253 3.960 -0.000 0.000 0.686 31 G HA3 0.293 4.253 3.960 -0.000 0.000 0.686 31 G C -0.669 174.109 174.900 -0.203 0.000 1.301 31 G CA -0.193 44.435 45.100 -0.787 0.000 0.816 31 G HN 2.024 nan 8.290 nan 0.000 0.595 32 N N -1.237 117.540 118.700 0.128 0.000 2.745 32 N HA 0.718 5.458 4.740 -0.000 0.000 0.256 32 N C -1.226 174.457 175.510 0.290 0.000 1.268 32 N CA -0.936 52.287 53.050 0.288 0.000 0.887 32 N CB 1.802 40.377 38.487 0.147 0.000 1.575 32 N HN 0.949 nan 8.380 nan 0.000 0.496 33 L N 0.471 121.783 121.223 0.148 0.000 2.445 33 L HA 0.837 5.177 4.340 -0.000 0.000 0.262 33 L C -1.285 175.621 176.870 0.059 0.000 0.974 33 L CA -0.448 54.494 54.840 0.170 0.000 0.822 33 L CB 2.281 44.395 42.059 0.092 0.000 1.339 33 L HN 1.030 nan 8.230 nan 0.000 0.409 34 T N 1.693 116.383 114.554 0.227 0.000 2.971 34 T HA 0.603 4.953 4.350 -0.000 0.000 0.304 34 T C -1.247 173.746 174.700 0.488 0.000 1.038 34 T CA -0.647 61.631 62.100 0.296 0.000 1.007 34 T CB 1.922 70.974 68.868 0.306 0.000 1.055 34 T HN 0.417 nan 8.240 nan 0.000 0.451 35 L N 2.001 123.460 121.223 0.394 0.000 2.381 35 L HA 0.705 5.045 4.340 -0.000 0.000 0.274 35 L C -0.080 176.917 176.870 0.212 0.000 0.988 35 L CA -0.851 54.189 54.840 0.334 0.000 0.824 35 L CB 1.975 44.158 42.059 0.207 0.000 1.263 35 L HN 0.904 nan 8.230 nan 0.000 0.410 36 R N 4.268 124.809 120.500 0.068 0.000 2.438 36 R HA 0.634 4.974 4.340 -0.000 0.000 0.287 36 R C -1.160 174.954 176.300 -0.311 0.000 1.077 36 R CA -0.174 55.624 56.100 -0.502 0.000 1.034 36 R CB 0.490 30.480 30.300 -0.516 0.000 0.993 36 R HN 0.833 nan 8.270 nan 0.000 0.459 37 L N 1.831 122.796 121.223 -0.430 0.000 2.267 37 L HA 0.522 4.862 4.340 -0.000 0.000 0.264 37 L C -0.443 176.298 176.870 -0.214 0.000 1.021 37 L CA -1.201 53.486 54.840 -0.256 0.000 0.861 37 L CB 1.724 43.544 42.059 -0.399 0.000 1.443 37 L HN 0.611 nan 8.230 nan 0.000 0.475 38 D N -1.084 119.252 120.400 -0.108 0.000 2.392 38 D HA 0.170 4.810 4.640 -0.000 0.000 0.246 38 D C 0.093 176.367 176.300 -0.042 0.000 1.013 38 D CA -0.467 53.497 54.000 -0.061 0.000 0.993 38 D CB 1.538 42.345 40.800 0.011 0.000 1.219 38 D HN 0.388 nan 8.370 nan 0.000 0.538 39 D N 0.410 120.805 120.400 -0.008 0.000 2.117 39 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 39 D C 1.712 178.060 176.300 0.079 0.000 0.987 39 D CA 1.108 55.133 54.000 0.040 0.000 0.829 39 D CB 0.043 40.871 40.800 0.047 0.000 0.961 39 D HN 0.419 nan 8.370 nan 0.000 0.460 40 A N 1.488 124.353 122.820 0.075 0.000 1.940 40 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 40 A C 1.834 179.520 177.584 0.169 0.000 1.176 40 A CA 1.683 53.781 52.037 0.102 0.000 0.631 40 A CB -0.365 18.683 19.000 0.081 0.000 0.814 40 A HN 0.072 nan 8.150 nan 0.000 0.446 41 D N 0.212 120.723 120.400 0.185 0.000 2.123 41 D HA -0.177 4.463 4.640 -0.000 0.000 0.196 41 D C 1.817 178.306 176.300 0.314 0.000 0.992 41 D CA 1.990 56.166 54.000 0.294 0.000 0.833 41 D CB -0.363 40.495 40.800 0.096 0.000 0.954 41 D HN 0.770 nan 8.370 nan 0.000 0.455 42 I N -2.615 118.062 120.570 0.178 0.000 3.860 42 I HA 0.295 4.465 4.170 -0.000 0.000 0.319 42 I C 2.122 178.475 176.117 0.392 0.000 1.279 42 I CA 0.015 61.522 61.300 0.345 0.000 1.220 42 I CB 0.103 38.245 38.000 0.236 0.000 1.027 42 I HN -0.225 nan 8.210 nan 0.000 0.428 43 A N 2.763 125.747 122.820 0.272 0.000 1.917 43 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 43 A C 0.222 177.838 177.584 0.052 0.000 1.182 43 A CA 1.897 54.054 52.037 0.199 0.000 0.633 43 A CB -2.018 17.035 19.000 0.088 0.000 0.819 43 A HN 0.424 nan 8.150 nan 0.000 0.448 44 P HA -0.080 nan 4.420 nan 0.000 0.226 44 P C 0.016 176.994 177.300 -0.536 0.000 1.153 44 P CA 0.892 63.749 63.100 -0.406 0.000 0.777 44 P CB -0.133 31.162 31.700 -0.675 0.000 0.794 45 Y N -3.190 117.067 120.300 -0.071 0.000 2.658 45 Y HA 0.152 4.702 4.550 -0.000 0.000 0.276 45 Y C 1.679 177.180 175.900 -0.665 0.000 1.167 45 Y CA -0.248 57.702 58.100 -0.249 0.000 1.230 45 Y CB -0.697 37.665 38.460 -0.164 0.000 1.144 45 Y HN 0.019 nan 8.280 nan 0.000 0.529 46 H N -0.079 118.556 119.070 -0.725 0.000 2.457 46 H HA -0.158 4.398 4.556 -0.000 0.000 0.297 46 H C 1.371 176.413 175.328 -0.476 0.000 1.092 46 H CA 1.753 57.261 56.048 -0.900 0.000 1.309 46 H CB -0.055 29.486 29.762 -0.369 0.000 1.382 46 H HN 0.311 nan 8.280 nan 0.000 0.535 47 D N -0.226 120.085 120.400 -0.148 0.000 2.265 47 D HA -0.121 4.519 4.640 -0.000 0.000 0.208 47 D C 0.923 177.216 176.300 -0.012 0.000 0.977 47 D CA 1.087 55.059 54.000 -0.047 0.000 0.871 47 D CB -0.324 40.462 40.800 -0.022 0.000 0.925 47 D HN 0.540 nan 8.370 nan 0.000 0.485 48 N N -0.961 117.703 118.700 -0.060 0.000 2.236 48 N HA 0.034 4.774 4.740 -0.000 0.000 0.196 48 N C -0.441 175.274 175.510 0.342 0.000 1.114 48 N CA -0.318 52.805 53.050 0.122 0.000 0.859 48 N CB 0.347 38.887 38.487 0.088 0.000 0.982 48 N HN -0.058 nan 8.380 nan 0.000 0.493 49 F N 1.700 121.686 119.950 0.060 0.000 2.456 49 F HA 0.151 4.678 4.527 -0.000 0.000 0.358 49 F C 1.176 177.010 175.800 0.056 0.000 1.095 49 F CA -1.244 56.773 58.000 0.028 0.000 1.216 49 F CB -0.343 38.626 39.000 -0.051 0.000 1.125 49 F HN 0.052 nan 8.300 nan 0.000 0.549 50 H N 2.638 121.885 119.070 0.294 0.000 2.948 50 H HA -0.018 4.538 4.556 0.000 0.000 0.351 50 H C 1.152 176.568 175.328 0.146 0.000 1.079 50 H CA -0.094 56.056 56.048 0.168 0.000 1.407 50 H CB 0.879 30.702 29.762 0.102 0.000 1.373 50 H HN 0.448 nan 8.280 nan 0.000 0.605 51 Q N 1.591 121.541 119.800 0.251 0.000 2.084 51 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 51 Q C 0.608 176.684 176.000 0.127 0.000 0.978 51 Q CA 1.183 57.083 55.803 0.162 0.000 0.844 51 Q CB 0.022 28.833 28.738 0.122 0.000 0.898 51 Q HN 0.659 nan 8.270 nan 0.000 0.426 52 Q N 0.690 120.561 119.800 0.118 0.000 2.824 52 Q HA 0.342 4.682 4.340 -0.000 0.000 0.371 52 Q C -2.507 173.559 176.000 0.109 0.000 1.071 52 Q CA -2.378 53.478 55.803 0.089 0.000 1.064 52 Q CB -0.174 28.596 28.738 0.054 0.000 1.332 52 Q HN -0.073 nan 8.270 nan 0.000 0.445 53 P HA -0.066 nan 4.420 nan 0.000 0.257 53 P C -0.286 177.168 177.300 0.256 0.000 1.162 53 P CA 0.373 63.597 63.100 0.207 0.000 0.762 53 P CB 0.426 32.237 31.700 0.185 0.000 0.753 54 R N 2.362 122.957 120.500 0.159 0.000 2.570 54 R HA 0.133 4.473 4.340 -0.000 0.000 0.277 54 R C -0.032 176.334 176.300 0.110 0.000 1.039 54 R CA 0.159 56.322 56.100 0.105 0.000 1.065 54 R CB 0.036 30.349 30.300 0.021 0.000 0.964 54 R HN 0.479 nan 8.270 nan 0.000 0.428 55 Y N 3.739 123.980 120.300 -0.098 0.000 2.341 55 Y HA 0.498 5.048 4.550 0.000 0.000 0.337 55 Y C -0.728 174.964 175.900 -0.348 0.000 1.014 55 Y CA -0.816 57.079 58.100 -0.342 0.000 1.111 55 Y CB 0.882 39.130 38.460 -0.353 0.000 1.194 55 Y HN 0.408 nan 8.280 nan 0.000 0.462 56 I N 8.764 128.551 120.570 -1.305 0.000 2.534 56 I HA 0.349 4.519 4.170 -0.000 0.000 0.288 56 I C -2.536 172.793 176.117 -1.314 0.000 1.077 56 I CA -2.318 58.351 61.300 -1.053 0.000 1.051 56 I CB 2.488 39.995 38.000 -0.822 0.000 1.234 56 I HN 0.475 nan 8.210 nan 0.000 0.425 57 P HA 0.132 nan 4.420 nan 0.000 0.275 57 P C -0.731 176.409 177.300 -0.266 0.000 1.227 57 P CA -0.466 62.392 63.100 -0.403 0.000 0.781 57 P CB 1.174 32.808 31.700 -0.110 0.000 0.906 58 L N 2.813 123.964 121.223 -0.120 0.000 2.417 58 L HA 0.037 4.377 4.340 -0.000 0.000 0.268 58 L C 2.052 178.937 176.870 0.025 0.000 1.158 58 L CA 0.708 55.570 54.840 0.037 0.000 0.819 58 L CB 0.107 42.243 42.059 0.128 0.000 1.112 58 L HN 0.529 nan 8.230 nan 0.000 0.458 59 S N 2.061 117.783 115.700 0.037 0.000 2.392 59 S HA -0.182 4.288 4.470 -0.000 0.000 0.232 59 S C 0.449 175.064 174.600 0.026 0.000 1.041 59 S CA 1.272 59.484 58.200 0.020 0.000 1.026 59 S CB -0.342 62.868 63.200 0.017 0.000 0.845 59 S HN 0.740 nan 8.310 nan 0.000 0.465 60 Q N -0.171 119.656 119.800 0.046 0.000 2.386 60 Q HA 0.542 4.882 4.340 -0.000 0.000 0.274 60 Q C -3.568 172.470 176.000 0.063 0.000 1.011 60 Q CA -2.225 53.605 55.803 0.044 0.000 0.867 60 Q CB 1.086 29.845 28.738 0.036 0.000 1.409 60 Q HN -0.036 nan 8.270 nan 0.000 0.395 61 P HA 0.000 nan 4.420 nan 0.000 0.263 61 P C -0.939 176.401 177.300 0.068 0.000 1.175 61 P CA 0.621 63.759 63.100 0.063 0.000 0.761 61 P CB 0.278 32.008 31.700 0.049 0.000 0.794 62 M N 5.033 124.678 119.600 0.075 0.000 2.850 62 M HA 0.169 4.649 4.480 -0.000 0.000 0.288 62 M C -1.737 174.595 176.300 0.053 0.000 1.450 62 M CA -1.365 53.975 55.300 0.067 0.000 0.555 62 M CB 2.126 34.776 32.600 0.083 0.000 1.507 62 M HN 0.233 nan 8.290 nan 0.000 0.415 63 P HA -0.186 nan 4.420 nan 0.000 0.218 63 P C 1.276 178.596 177.300 0.034 0.000 1.146 63 P CA 1.060 64.185 63.100 0.041 0.000 0.813 63 P CB 0.296 32.018 31.700 0.037 0.000 0.778 64 L N -0.956 120.287 121.223 0.033 0.000 2.353 64 L HA -0.034 4.306 4.340 -0.000 0.000 0.220 64 L C 1.964 178.847 176.870 0.021 0.000 1.133 64 L CA 1.492 56.349 54.840 0.029 0.000 0.798 64 L CB -0.823 41.257 42.059 0.035 0.000 0.922 64 L HN -0.123 nan 8.230 nan 0.000 0.445 65 L N -0.217 121.016 121.223 0.017 0.000 2.700 65 L HA 0.361 4.701 4.340 -0.000 0.000 0.234 65 L C 1.002 177.877 176.870 0.009 0.000 1.156 65 L CA -0.250 54.591 54.840 0.000 0.000 0.946 65 L CB -0.471 41.560 42.059 -0.046 0.000 1.216 65 L HN 0.200 nan 8.230 nan 0.000 0.493 66 A N 0.471 123.305 122.820 0.024 0.000 2.540 66 A HA 0.061 4.381 4.320 -0.000 0.000 0.239 66 A C 0.990 178.592 177.584 0.030 0.000 1.061 66 A CA 0.135 52.197 52.037 0.042 0.000 0.758 66 A CB -0.060 18.966 19.000 0.043 0.000 0.991 66 A HN 0.628 nan 8.150 nan 0.000 0.502 67 N N -0.172 118.559 118.700 0.053 0.000 2.753 67 N HA -0.141 4.599 4.740 -0.000 0.000 0.251 67 N C -0.258 175.251 175.510 -0.003 0.000 1.097 67 N CA 1.765 54.839 53.050 0.040 0.000 0.786 67 N CB -1.655 36.850 38.487 0.030 0.000 1.137 67 N HN 0.734 nan 8.380 nan 0.000 0.566 68 T N 2.303 116.841 114.554 -0.027 0.000 2.767 68 T HA 0.394 4.744 4.350 -0.000 0.000 0.288 68 T C -2.216 172.402 174.700 -0.137 0.000 0.963 68 T CA -0.984 61.027 62.100 -0.148 0.000 1.019 68 T CB 2.416 71.139 68.868 -0.241 0.000 0.923 68 T HN 0.018 nan 8.240 nan 0.000 0.468 69 P HA 0.587 nan 4.420 nan 0.000 0.286 69 P C -1.214 175.889 177.300 -0.328 0.000 1.261 69 P CA -0.585 62.424 63.100 -0.152 0.000 0.821 69 P CB 0.729 32.333 31.700 -0.161 0.000 1.013 70 F N 0.828 120.696 119.950 -0.137 0.000 2.626 70 F HA 0.528 5.055 4.527 -0.000 0.000 0.311 70 F C 0.089 175.836 175.800 -0.088 0.000 1.088 70 F CA -0.999 56.931 58.000 -0.118 0.000 0.949 70 F CB 1.867 40.841 39.000 -0.043 0.000 1.322 70 F HN 0.142 nan 8.300 nan 0.000 0.461 71 I N 3.626 124.278 120.570 0.138 0.000 2.378 71 I HA 0.745 4.915 4.170 -0.000 0.000 0.291 71 I C -1.307 174.883 176.117 0.122 0.000 0.992 71 I CA -0.751 60.614 61.300 0.109 0.000 1.154 71 I CB 1.014 39.062 38.000 0.079 0.000 1.315 71 I HN 0.479 nan 8.210 nan 0.000 0.448 72 V N 2.852 122.809 119.914 0.072 0.000 3.040 72 V HA 0.702 4.822 4.120 -0.000 0.000 0.312 72 V C -0.082 176.002 176.094 -0.017 0.000 1.115 72 V CA -0.390 61.906 62.300 -0.008 0.000 0.998 72 V CB 1.549 33.299 31.823 -0.121 0.000 1.042 72 V HN 0.790 nan 8.190 nan 0.000 0.433 73 T N 0.575 115.105 114.554 -0.039 0.000 2.913 73 T HA 0.690 5.040 4.350 -0.000 0.000 0.287 73 T C 0.541 175.236 174.700 -0.008 0.000 1.008 73 T CA 0.163 62.267 62.100 0.006 0.000 1.067 73 T CB 1.015 69.935 68.868 0.087 0.000 0.996 73 T HN 1.604 nan 8.240 nan 0.000 0.513 74 G N 0.540 109.349 108.800 0.015 0.000 2.507 74 G HA2 0.423 4.383 3.960 -0.000 0.000 0.271 74 G HA3 0.423 4.383 3.960 -0.000 0.000 0.271 74 G C -0.042 174.880 174.900 0.037 0.000 1.189 74 G CA -0.772 44.330 45.100 0.004 0.000 0.859 74 G HN 0.891 nan 8.290 nan 0.000 0.542 75 S N -0.336 115.377 115.700 0.022 0.000 2.516 75 S HA 0.413 4.883 4.470 -0.000 0.000 0.282 75 S C 1.624 176.266 174.600 0.070 0.000 1.286 75 S CA 0.997 59.224 58.200 0.045 0.000 1.066 75 S CB 0.011 63.228 63.200 0.029 0.000 0.884 75 S HN 2.170 nan 8.310 nan 0.000 0.491 76 G N 3.993 112.855 108.800 0.104 0.000 2.184 76 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.264 76 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.264 76 G C -0.023 175.008 174.900 0.218 0.000 0.975 76 G CA 0.324 45.511 45.100 0.145 0.000 0.642 76 G HN 0.653 nan 8.290 nan 0.000 0.536 77 K N 0.063 120.579 120.400 0.195 0.000 2.144 77 K HA 0.595 4.915 4.320 -0.000 0.000 0.270 77 K C -0.089 176.764 176.600 0.423 0.000 1.005 77 K CA -0.835 55.591 56.287 0.231 0.000 0.932 77 K CB 0.490 33.065 32.500 0.124 0.000 1.021 77 K HN 0.025 nan 8.250 nan 0.000 0.462 78 F N 2.156 122.129 119.950 0.037 0.000 2.411 78 F HA 0.170 4.697 4.527 0.000 0.000 0.350 78 F C 1.483 177.368 175.800 0.143 0.000 1.114 78 F CA -1.320 56.703 58.000 0.038 0.000 1.135 78 F CB 0.092 39.046 39.000 -0.077 0.000 1.120 78 F HN 0.378 nan 8.300 nan 0.000 0.495 79 F N 1.607 121.601 119.950 0.073 0.000 2.154 79 F HA -0.194 4.333 4.527 -0.000 0.000 0.301 79 F C 2.494 178.268 175.800 -0.044 0.000 1.087 79 F CA 1.254 59.286 58.000 0.055 0.000 1.274 79 F CB -0.507 38.569 39.000 0.126 0.000 1.009 79 F HN 0.472 nan 8.300 nan 0.000 0.485 80 R N 0.732 121.192 120.500 -0.065 0.000 2.127 80 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 80 R C 1.280 177.414 176.300 -0.277 0.000 1.134 80 R CA 1.333 57.073 56.100 -0.600 0.000 0.975 80 R CB -0.471 29.016 30.300 -1.355 0.000 0.865 80 R HN 0.266 nan 8.270 nan 0.000 0.447 81 N N -0.091 118.555 118.700 -0.091 0.000 2.353 81 N HA -0.025 4.715 4.740 -0.000 0.000 0.185 81 N C 1.628 177.108 175.510 -0.050 0.000 1.098 81 N CA 0.254 53.255 53.050 -0.082 0.000 0.872 81 N CB 0.250 38.683 38.487 -0.089 0.000 0.970 81 N HN -0.017 nan 8.380 nan 0.000 0.467 82 V N 2.341 122.238 119.914 -0.027 0.000 2.324 82 V HA -0.293 3.827 4.120 -0.000 0.000 0.250 82 V C 2.592 178.666 176.094 -0.034 0.000 1.060 82 V CA 2.008 64.289 62.300 -0.032 0.000 1.042 82 V CB -0.699 31.084 31.823 -0.067 0.000 0.650 82 V HN 0.500 nan 8.190 nan 0.000 0.450 83 Q N -0.700 119.075 119.800 -0.041 0.000 2.291 83 Q HA -0.167 4.173 4.340 -0.000 0.000 0.205 83 Q C 2.021 178.004 176.000 -0.030 0.000 0.970 83 Q CA 1.444 57.227 55.803 -0.033 0.000 0.876 83 Q CB -0.291 28.430 28.738 -0.027 0.000 0.935 83 Q HN 0.464 nan 8.270 nan 0.000 0.455 84 L N 0.691 121.891 121.223 -0.040 0.000 2.209 84 L HA 0.145 4.485 4.340 -0.000 0.000 0.207 84 L C 0.139 176.991 176.870 -0.030 0.000 1.094 84 L CA 1.235 56.052 54.840 -0.038 0.000 0.790 84 L CB 0.296 42.321 42.059 -0.057 0.000 0.932 84 L HN 0.258 nan 8.230 nan 0.000 0.447 85 D N -2.196 118.187 120.400 -0.028 0.000 2.826 85 D HA 0.134 4.774 4.640 -0.000 0.000 0.239 85 D C -2.101 174.193 176.300 -0.009 0.000 1.329 85 D CA -1.108 52.880 54.000 -0.020 0.000 0.854 85 D CB 1.147 41.920 40.800 -0.045 0.000 1.494 85 D HN -0.130 nan 8.370 nan 0.000 0.540 86 P HA -0.140 nan 4.420 nan 0.000 0.215 86 P C 1.292 178.621 177.300 0.050 0.000 1.157 86 P CA 1.657 64.814 63.100 0.094 0.000 0.874 86 P CB 0.284 32.089 31.700 0.175 0.000 0.790 87 A N -0.355 122.451 122.820 -0.024 0.000 2.019 87 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 87 A C 2.271 179.656 177.584 -0.331 0.000 1.164 87 A CA 1.922 53.697 52.037 -0.437 0.000 0.644 87 A CB -1.471 17.311 19.000 -0.365 0.000 0.805 87 A HN 0.226 nan 8.150 nan 0.000 0.449 88 A N -0.662 122.060 122.820 -0.163 0.000 2.067 88 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 88 A C 1.706 179.225 177.584 -0.109 0.000 1.156 88 A CA 1.250 53.208 52.037 -0.131 0.000 0.683 88 A CB -0.192 18.751 19.000 -0.096 0.000 0.808 88 A HN 0.545 nan 8.150 nan 0.000 0.455 89 N N -1.265 117.383 118.700 -0.086 0.000 2.210 89 N HA 0.281 5.021 4.740 -0.000 0.000 0.203 89 N C -0.115 175.380 175.510 -0.025 0.000 1.175 89 N CA 0.193 53.221 53.050 -0.036 0.000 0.894 89 N CB 0.750 39.234 38.487 -0.005 0.000 1.041 89 N HN 0.329 nan 8.380 nan 0.000 0.506 90 L N -0.517 120.678 121.223 -0.046 0.000 2.279 90 L HA 0.786 5.126 4.340 -0.000 0.000 0.262 90 L C 0.105 176.951 176.870 -0.040 0.000 1.019 90 L CA -1.038 53.815 54.840 0.021 0.000 0.823 90 L CB 2.257 44.414 42.059 0.162 0.000 1.358 90 L HN -0.119 nan 8.230 nan 0.000 0.432 91 G N 0.468 109.312 108.800 0.073 0.000 2.733 91 G HA2 0.648 4.608 3.960 -0.000 0.000 0.297 91 G HA3 0.648 4.608 3.960 -0.000 0.000 0.297 91 G C -1.736 173.297 174.900 0.221 0.000 1.422 91 G CA -0.435 44.707 45.100 0.070 0.000 0.942 91 G HN 0.352 nan 8.290 nan 0.000 0.510 92 I N 1.508 122.270 120.570 0.320 0.000 2.321 92 I HA 0.448 4.618 4.170 -0.000 0.000 0.291 92 I C 0.307 176.475 176.117 0.085 0.000 0.998 92 I CA -0.924 60.488 61.300 0.186 0.000 1.227 92 I CB 1.743 39.841 38.000 0.163 0.000 1.368 92 I HN 0.407 nan 8.210 nan 0.000 0.466 93 V N 3.384 123.337 119.914 0.065 0.000 2.715 93 V HA 0.639 4.759 4.120 -0.000 0.000 0.310 93 V C -0.635 175.533 176.094 0.123 0.000 1.054 93 V CA -0.801 61.541 62.300 0.071 0.000 0.928 93 V CB 1.861 33.599 31.823 -0.142 0.000 1.007 93 V HN 0.731 nan 8.190 nan 0.000 0.437 94 K N 2.801 123.309 120.400 0.179 0.000 2.463 94 K HA 0.662 4.982 4.320 -0.000 0.000 0.255 94 K C -1.239 175.513 176.600 0.254 0.000 0.942 94 K CA -0.684 55.704 56.287 0.168 0.000 0.814 94 K CB 2.219 34.778 32.500 0.098 0.000 1.122 94 K HN 0.759 nan 8.250 nan 0.000 0.425 95 V N 4.114 124.158 119.914 0.217 0.000 2.637 95 V HA -0.043 4.077 4.120 -0.000 0.000 0.296 95 V C 0.357 176.572 176.094 0.201 0.000 1.046 95 V CA -0.342 62.091 62.300 0.221 0.000 1.066 95 V CB 0.654 32.555 31.823 0.130 0.000 0.968 95 V HN 0.903 nan 8.190 nan 0.000 0.483 96 D N 3.305 123.848 120.400 0.238 0.000 2.363 96 D HA 0.016 4.656 4.640 -0.000 0.000 0.240 96 D C 1.382 177.771 176.300 0.147 0.000 1.236 96 D CA 0.194 54.333 54.000 0.233 0.000 0.927 96 D CB 0.425 41.403 40.800 0.296 0.000 1.150 96 D HN 0.513 nan 8.370 nan 0.000 0.458 97 S N -0.528 115.244 115.700 0.121 0.000 2.440 97 S HA -0.262 4.208 4.470 -0.000 0.000 0.240 97 S C 0.651 175.293 174.600 0.070 0.000 1.014 97 S CA 1.296 59.545 58.200 0.080 0.000 0.980 97 S CB -0.704 62.535 63.200 0.065 0.000 0.775 97 S HN 0.733 nan 8.310 nan 0.000 0.499 98 D N -0.973 119.475 120.400 0.080 0.000 2.538 98 D HA 0.424 5.064 4.640 -0.000 0.000 0.231 98 D C 1.010 177.354 176.300 0.074 0.000 1.229 98 D CA 0.034 54.073 54.000 0.065 0.000 0.828 98 D CB -0.297 40.535 40.800 0.054 0.000 1.035 98 D HN 0.357 nan 8.370 nan 0.000 0.495 99 G N -0.156 108.698 108.800 0.089 0.000 2.179 99 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.257 99 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.257 99 G C 1.056 176.018 174.900 0.103 0.000 1.010 99 G CA 0.338 45.492 45.100 0.091 0.000 0.736 99 G HN 0.766 nan 8.290 nan 0.000 0.513 100 A N -1.220 121.672 122.820 0.119 0.000 2.030 100 A HA 0.679 4.999 4.320 -0.000 0.000 0.215 100 A C 1.609 179.256 177.584 0.105 0.000 1.164 100 A CA 1.720 53.828 52.037 0.118 0.000 0.697 100 A CB 0.203 19.284 19.000 0.135 0.000 0.827 100 A HN 2.100 nan 8.150 nan 0.000 0.457 101 G N -2.251 106.612 108.800 0.104 0.000 2.561 101 G HA2 0.518 4.478 3.960 -0.000 0.000 0.310 101 G HA3 0.518 4.478 3.960 -0.000 0.000 0.310 101 G C -1.238 173.604 174.900 -0.097 0.000 1.292 101 G CA -0.043 44.942 45.100 -0.192 0.000 0.811 101 G HN 0.804 nan 8.290 nan 0.000 0.482 102 Y N -1.907 118.153 120.300 -0.400 0.000 2.597 102 Y HA 0.823 5.373 4.550 0.000 0.000 0.340 102 Y C -0.982 174.732 175.900 -0.310 0.000 1.097 102 Y CA -1.395 56.610 58.100 -0.158 0.000 1.037 102 Y CB 1.174 39.635 38.460 0.002 0.000 1.305 102 Y HN 0.638 nan 8.280 nan 0.000 0.463 103 H N 1.486 120.712 119.070 0.261 0.000 2.472 103 H HA 0.557 5.113 4.556 -0.000 0.000 0.338 103 H C -0.820 174.643 175.328 0.225 0.000 1.133 103 H CA -0.738 55.431 56.048 0.202 0.000 1.216 103 H CB 1.835 31.697 29.762 0.166 0.000 1.497 103 H HN 0.661 nan 8.280 nan 0.000 0.500 104 I N 4.690 125.436 120.570 0.294 0.000 2.269 104 I HA -0.011 4.159 4.170 -0.000 0.000 0.293 104 I C 0.795 177.031 176.117 0.198 0.000 1.106 104 I CA 0.119 61.554 61.300 0.226 0.000 1.248 104 I CB 0.440 38.553 38.000 0.190 0.000 1.444 104 I HN 0.560 nan 8.210 nan 0.000 0.497 105 L N 4.996 126.253 121.223 0.057 0.000 2.141 105 L HA -0.003 4.337 4.340 -0.000 0.000 0.209 105 L C 0.373 177.218 176.870 -0.042 0.000 1.094 105 L CA 1.068 55.807 54.840 -0.168 0.000 0.763 105 L CB -0.117 41.540 42.059 -0.670 0.000 0.908 105 L HN 0.611 nan 8.230 nan 0.000 0.437 106 W N -0.885 120.325 121.300 -0.150 0.000 3.213 106 W HA 0.486 5.146 4.660 0.000 0.000 0.318 106 W C 0.122 176.617 176.519 -0.039 0.000 1.248 106 W CA 0.212 57.439 57.345 -0.198 0.000 1.187 106 W CB 0.860 30.294 29.460 -0.043 0.000 1.403 106 W HN 0.144 nan 8.180 nan 0.000 0.556 107 G N 2.618 110.599 108.800 -1.365 0.000 2.645 107 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.239 107 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.239 107 G C -0.344 174.335 174.900 -0.369 0.000 1.331 107 G CA -0.201 44.167 45.100 -1.219 0.000 0.890 107 G HN 1.814 nan 8.290 nan 0.000 0.572 108 L N -0.597 120.435 121.223 -0.318 0.000 3.634 108 L HA -0.154 4.186 4.340 -0.000 0.000 0.423 108 L C 1.992 178.790 176.870 -0.119 0.000 1.253 108 L CA 2.419 57.171 54.840 -0.146 0.000 0.885 108 L CB -2.869 39.147 42.059 -0.072 0.000 1.789 108 L HN 2.100 nan 8.230 nan 0.000 0.904 109 T N -3.887 110.578 114.554 -0.149 0.000 2.680 109 T HA 0.274 4.624 4.350 -0.000 0.000 0.314 109 T C 1.174 175.822 174.700 -0.086 0.000 1.045 109 T CA 0.258 62.298 62.100 -0.101 0.000 1.025 109 T CB 0.601 69.412 68.868 -0.094 0.000 1.000 109 T HN 0.513 nan 8.240 nan 0.000 0.535 110 N N 1.064 119.719 118.700 -0.074 0.000 2.727 110 N HA -0.225 4.515 4.740 -0.000 0.000 0.249 110 N C -0.087 175.386 175.510 -0.061 0.000 1.048 110 N CA 1.277 54.289 53.050 -0.063 0.000 0.714 110 N CB -1.524 36.928 38.487 -0.058 0.000 0.959 110 N HN 0.813 nan 8.380 nan 0.000 0.544 111 E N -4.246 115.912 120.200 -0.070 0.000 2.791 111 E HA -0.246 4.104 4.350 -0.000 0.000 0.271 111 E C 0.295 176.868 176.600 -0.045 0.000 1.044 111 E CA 1.216 57.581 56.400 -0.058 0.000 0.814 111 E CB -2.009 27.663 29.700 -0.046 0.000 1.400 111 E HN 0.752 nan 8.360 nan 0.000 0.423 112 A N 0.366 123.156 122.820 -0.050 0.000 2.346 112 A HA 0.551 4.871 4.320 -0.000 0.000 0.252 112 A C 0.812 178.382 177.584 -0.024 0.000 1.089 112 A CA 0.172 52.187 52.037 -0.037 0.000 0.797 112 A CB 0.802 19.773 19.000 -0.048 0.000 1.047 112 A HN 0.485 nan 8.150 nan 0.000 0.494 113 V N -2.591 117.316 119.914 -0.012 0.000 3.074 113 V HA 0.732 4.852 4.120 -0.000 0.000 0.314 113 V C -3.007 173.078 176.094 -0.016 0.000 1.117 113 V CA -2.701 59.601 62.300 0.004 0.000 1.014 113 V CB 1.293 33.123 31.823 0.012 0.000 1.057 113 V HN 0.688 nan 8.190 nan 0.000 0.438 114 P HA 0.134 nan 4.420 nan 0.000 0.270 114 P C 0.213 177.457 177.300 -0.094 0.000 1.227 114 P CA 0.284 63.313 63.100 -0.118 0.000 0.788 114 P CB 0.118 31.662 31.700 -0.259 0.000 0.926 115 T N 0.107 114.592 114.554 -0.114 0.000 2.939 115 T HA -0.035 4.315 4.350 -0.000 0.000 0.312 115 T C 1.434 176.113 174.700 -0.036 0.000 1.064 115 T CA 0.744 62.811 62.100 -0.055 0.000 1.136 115 T CB -0.201 68.615 68.868 -0.087 0.000 1.035 115 T HN 0.475 nan 8.240 nan 0.000 0.538 116 S N 2.739 118.456 115.700 0.028 0.000 2.547 116 S HA 0.013 4.483 4.470 -0.000 0.000 0.235 116 S C 1.029 175.672 174.600 0.071 0.000 0.980 116 S CA 0.346 58.570 58.200 0.041 0.000 0.941 116 S CB -0.007 63.232 63.200 0.065 0.000 0.763 116 S HN 0.803 nan 8.310 nan 0.000 0.532 117 E N 0.692 120.962 120.200 0.117 0.000 2.394 117 E HA 0.222 4.572 4.350 -0.000 0.000 0.191 117 E C 1.126 177.836 176.600 0.183 0.000 1.044 117 E CA -0.229 56.300 56.400 0.215 0.000 0.939 117 E CB 0.088 30.025 29.700 0.395 0.000 1.089 117 E HN 0.387 nan 8.360 nan 0.000 0.456 118 L N 1.928 123.133 121.223 -0.030 0.000 2.043 118 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 118 L C -0.910 175.868 176.870 -0.154 0.000 1.075 118 L CA 2.202 56.897 54.840 -0.243 0.000 0.752 118 L CB -1.144 40.654 42.059 -0.434 0.000 0.891 118 L HN 0.067 nan 8.230 nan 0.000 0.432 119 P HA -0.222 nan 4.420 nan 0.000 0.214 119 P C 1.594 178.926 177.300 0.054 0.000 1.163 119 P CA 2.283 65.391 63.100 0.014 0.000 0.889 119 P CB -0.222 31.480 31.700 0.004 0.000 0.790 120 A N -1.032 121.822 122.820 0.056 0.000 1.908 120 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 120 A C 2.230 179.819 177.584 0.008 0.000 1.181 120 A CA 1.610 53.635 52.037 -0.020 0.000 0.627 120 A CB -1.745 17.204 19.000 -0.085 0.000 0.818 120 A HN 0.246 nan 8.150 nan 0.000 0.445 121 H N -1.501 117.632 119.070 0.105 0.000 2.256 121 H HA -0.098 4.458 4.556 0.000 0.000 0.299 121 H C 2.134 177.671 175.328 0.348 0.000 1.071 121 H CA 2.017 58.176 56.048 0.185 0.000 1.280 121 H CB -0.550 29.277 29.762 0.108 0.000 1.370 121 H HN 0.638 nan 8.280 nan 0.000 0.490 122 F N 0.830 120.886 119.950 0.177 0.000 2.134 122 F HA -0.200 4.327 4.527 -0.000 0.000 0.299 122 F C 2.714 178.581 175.800 0.112 0.000 1.097 122 F CA 0.160 58.215 58.000 0.091 0.000 1.264 122 F CB -0.158 38.807 39.000 -0.058 0.000 1.001 122 F HN 0.029 nan 8.300 nan 0.000 0.479 123 L N -0.641 120.729 121.223 0.245 0.000 2.046 123 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 123 L C 2.422 179.354 176.870 0.104 0.000 1.077 123 L CA 1.187 56.106 54.840 0.133 0.000 0.747 123 L CB -0.766 41.330 42.059 0.062 0.000 0.896 123 L HN 0.009 nan 8.230 nan 0.000 0.432 124 S N -1.817 113.927 115.700 0.074 0.000 2.383 124 S HA -0.140 4.330 4.470 -0.000 0.000 0.227 124 S C 1.907 176.541 174.600 0.057 0.000 1.026 124 S CA 0.573 58.781 58.200 0.013 0.000 0.981 124 S CB -0.392 62.761 63.200 -0.079 0.000 0.818 124 S HN 0.427 nan 8.310 nan 0.000 0.472 125 H N 0.142 119.304 119.070 0.153 0.000 2.319 125 H HA -0.127 4.429 4.556 -0.000 0.000 0.299 125 H C 2.649 178.052 175.328 0.125 0.000 1.092 125 H CA 1.458 57.616 56.048 0.182 0.000 1.302 125 H CB -0.715 29.216 29.762 0.281 0.000 1.373 125 H HN 0.442 nan 8.280 nan 0.000 0.497 126 C N 1.438 120.885 119.300 0.245 0.000 2.413 126 C HA -0.106 4.354 4.460 -0.000 0.000 0.276 126 C C 2.647 177.696 174.990 0.098 0.000 1.248 126 C CA 1.002 60.106 59.018 0.143 0.000 1.742 126 C CB -0.566 27.247 27.740 0.122 0.000 2.017 126 C HN 0.511 nan 8.230 nan 0.000 0.481 127 E N 0.193 120.440 120.200 0.078 0.000 2.112 127 E HA -0.061 4.289 4.350 -0.000 0.000 0.190 127 E C 2.375 179.003 176.600 0.047 0.000 0.979 127 E CA 0.678 57.106 56.400 0.047 0.000 0.814 127 E CB -0.445 29.269 29.700 0.023 0.000 0.762 127 E HN 0.588 nan 8.360 nan 0.000 0.460 128 R N 0.608 121.144 120.500 0.059 0.000 2.115 128 R HA 0.037 4.377 4.340 -0.000 0.000 0.230 128 R C 2.425 178.768 176.300 0.072 0.000 1.111 128 R CA 0.384 56.518 56.100 0.056 0.000 0.976 128 R CB -0.634 29.695 30.300 0.049 0.000 0.870 128 R HN 0.274 nan 8.270 nan 0.000 0.445 129 I N 0.934 121.559 120.570 0.093 0.000 2.179 129 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 129 I C 2.192 178.341 176.117 0.054 0.000 1.088 129 I CA 1.501 62.849 61.300 0.080 0.000 1.357 129 I CB -0.201 37.849 38.000 0.084 0.000 1.051 129 I HN 0.120 nan 8.210 nan 0.000 0.409 130 K N 0.832 121.260 120.400 0.047 0.000 2.026 130 K HA -0.117 4.203 4.320 -0.000 0.000 0.208 130 K C 2.199 178.815 176.600 0.028 0.000 1.048 130 K CA 1.546 57.853 56.287 0.033 0.000 0.929 130 K CB -0.297 32.219 32.500 0.028 0.000 0.713 130 K HN 0.292 nan 8.250 nan 0.000 0.439 131 A N 1.025 123.861 122.820 0.027 0.000 2.067 131 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 131 A C 1.915 179.515 177.584 0.027 0.000 1.158 131 A CA 1.861 53.911 52.037 0.021 0.000 0.661 131 A CB -0.454 18.555 19.000 0.015 0.000 0.801 131 A HN 0.473 nan 8.150 nan 0.000 0.452 132 T N -4.797 109.779 114.554 0.036 0.000 3.091 132 T HA 0.165 4.515 4.350 -0.000 0.000 0.277 132 T C 0.206 174.928 174.700 0.036 0.000 0.996 132 T CA 0.212 62.335 62.100 0.038 0.000 0.897 132 T CB -0.338 68.559 68.868 0.048 0.000 1.109 132 T HN 0.419 nan 8.240 nan 0.000 0.534 133 N N 1.732 120.451 118.700 0.033 0.000 2.727 133 N HA -0.181 4.559 4.740 -0.000 0.000 0.251 133 N C 1.096 176.624 175.510 0.030 0.000 1.040 133 N CA 0.921 53.987 53.050 0.028 0.000 0.712 133 N CB -1.751 36.750 38.487 0.022 0.000 0.912 133 N HN 1.084 nan 8.380 nan 0.000 0.545 134 G N -0.731 108.092 108.800 0.038 0.000 2.168 134 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.263 134 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.263 134 G C 1.016 175.944 174.900 0.047 0.000 0.977 134 G CA 1.154 46.279 45.100 0.041 0.000 0.659 134 G HN 0.558 nan 8.290 nan 0.000 0.533 135 K N -0.153 120.276 120.400 0.049 0.000 2.155 135 K HA 0.045 4.365 4.320 -0.000 0.000 0.203 135 K C 0.570 177.213 176.600 0.072 0.000 1.052 135 K CA 0.870 57.188 56.287 0.052 0.000 0.948 135 K CB 0.004 32.532 32.500 0.046 0.000 0.728 135 K HN 0.387 nan 8.250 nan 0.000 0.448 136 D N 0.329 120.781 120.400 0.086 0.000 2.350 136 D HA 0.089 4.729 4.640 -0.000 0.000 0.249 136 D C 0.577 176.974 176.300 0.162 0.000 1.119 136 D CA 0.301 54.368 54.000 0.113 0.000 0.886 136 D CB 1.003 41.864 40.800 0.101 0.000 1.195 136 D HN 0.033 nan 8.370 nan 0.000 0.437 137 R N 0.567 121.184 120.500 0.195 0.000 2.541 137 R HA 0.225 4.565 4.340 -0.000 0.000 0.332 137 R C -0.583 175.962 176.300 0.408 0.000 0.951 137 R CA -0.166 56.090 56.100 0.260 0.000 1.136 137 R CB 1.031 31.436 30.300 0.174 0.000 1.449 137 R HN 0.132 nan 8.270 nan 0.000 0.531 138 V N 2.285 122.389 119.914 0.317 0.000 2.735 138 V HA 0.460 4.580 4.120 -0.000 0.000 0.310 138 V C -0.700 175.465 176.094 0.119 0.000 1.061 138 V CA -0.833 61.658 62.300 0.318 0.000 0.913 138 V CB 2.861 34.826 31.823 0.237 0.000 1.005 138 V HN 0.032 nan 8.190 nan 0.000 0.428 139 I N 4.588 125.228 120.570 0.117 0.000 2.447 139 I HA 0.514 4.684 4.170 -0.000 0.000 0.287 139 I C -0.420 175.785 176.117 0.146 0.000 1.023 139 I CA -0.324 60.971 61.300 -0.009 0.000 1.083 139 I CB 1.643 39.519 38.000 -0.206 0.000 1.245 139 I HN 0.664 nan 8.210 nan 0.000 0.434 140 M N 6.647 126.256 119.600 0.015 0.000 2.321 140 M HA 0.421 4.901 4.480 -0.000 0.000 0.315 140 M C -1.592 174.534 176.300 -0.290 0.000 1.052 140 M CA -0.494 54.813 55.300 0.012 0.000 0.936 140 M CB 1.984 34.620 32.600 0.059 0.000 1.639 140 M HN 0.639 nan 8.290 nan 0.000 0.433 141 H N 4.704 123.491 119.070 -0.471 0.000 2.529 141 H HA 0.741 5.297 4.556 -0.000 0.000 0.348 141 H C -1.492 173.576 175.328 -0.433 0.000 1.079 141 H CA -0.658 54.844 56.048 -0.910 0.000 1.198 141 H CB 1.351 30.202 29.762 -1.518 0.000 1.521 141 H HN 0.951 nan 8.280 nan 0.000 0.514 142 C N 2.960 121.734 119.300 -0.877 0.000 3.318 142 C HA 0.427 4.887 4.460 -0.000 0.000 0.322 142 C C -0.454 174.272 174.990 -0.441 0.000 1.398 142 C CA -0.944 57.659 59.018 -0.691 0.000 1.339 142 C CB 1.032 28.628 27.740 -0.240 0.000 1.668 142 C HN 1.036 nan 8.230 nan 0.000 0.462 143 H N 1.221 120.079 119.070 -0.354 0.000 2.640 143 H HA 0.465 5.021 4.556 -0.000 0.000 0.220 143 H C 0.915 176.128 175.328 -0.191 0.000 1.852 143 H CA 0.080 56.025 56.048 -0.173 0.000 1.275 143 H CB 0.217 29.939 29.762 -0.066 0.000 1.675 143 H HN 0.911 nan 8.280 nan 0.000 0.523 144 A N 1.794 124.421 122.820 -0.322 0.000 2.505 144 A HA -0.023 4.297 4.320 -0.000 0.000 0.271 144 A C 1.566 179.012 177.584 -0.230 0.000 1.112 144 A CA -0.143 51.496 52.037 -0.663 0.000 0.781 144 A CB -0.070 18.414 19.000 -0.861 0.000 1.059 144 A HN 0.627 nan 8.150 nan 0.000 0.508 145 T N 2.732 117.258 114.554 -0.046 0.000 2.597 145 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 145 T C 1.799 176.537 174.700 0.063 0.000 1.053 145 T CA 2.043 64.184 62.100 0.068 0.000 1.165 145 T CB -0.333 68.618 68.868 0.139 0.000 0.863 145 T HN 0.784 nan 8.240 nan 0.000 0.427 146 N N 0.909 119.641 118.700 0.054 0.000 2.188 146 N HA -0.021 4.719 4.740 -0.000 0.000 0.184 146 N C 1.807 177.374 175.510 0.095 0.000 1.018 146 N CA 0.697 53.794 53.050 0.077 0.000 0.858 146 N CB -0.379 38.151 38.487 0.072 0.000 0.989 146 N HN 0.135 nan 8.380 nan 0.000 0.426 147 L N 1.848 123.090 121.223 0.032 0.000 2.042 147 L HA -0.055 4.285 4.340 -0.000 0.000 0.210 147 L C 2.232 179.177 176.870 0.124 0.000 1.076 147 L CA 1.102 55.979 54.840 0.062 0.000 0.749 147 L CB -0.975 41.028 42.059 -0.093 0.000 0.893 147 L HN 0.120 nan 8.230 nan 0.000 0.432 148 I N -0.980 119.653 120.570 0.104 0.000 2.142 148 I HA -0.326 3.844 4.170 -0.000 0.000 0.240 148 I C 2.579 178.923 176.117 0.378 0.000 1.078 148 I CA 1.256 62.679 61.300 0.206 0.000 1.343 148 I CB -0.534 37.586 38.000 0.200 0.000 1.046 148 I HN 0.229 nan 8.210 nan 0.000 0.405 149 A N 1.020 124.024 122.820 0.306 0.000 1.892 149 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 149 A C 2.301 180.117 177.584 0.386 0.000 1.188 149 A CA 1.602 53.833 52.037 0.323 0.000 0.631 149 A CB -1.016 18.082 19.000 0.162 0.000 0.822 149 A HN 0.418 nan 8.150 nan 0.000 0.447 150 L N 0.079 121.485 121.223 0.306 0.000 2.127 150 L HA -0.167 4.173 4.340 -0.000 0.000 0.211 150 L C 2.808 179.885 176.870 0.344 0.000 1.089 150 L CA 1.715 56.716 54.840 0.269 0.000 0.757 150 L CB -1.008 41.180 42.059 0.214 0.000 0.899 150 L HN 0.681 nan 8.230 nan 0.000 0.434 151 T N -3.976 110.813 114.554 0.392 0.000 3.077 151 T HA -0.186 4.164 4.350 -0.000 0.000 0.269 151 T C 1.195 175.983 174.700 0.146 0.000 1.146 151 T CA 0.882 63.108 62.100 0.210 0.000 1.091 151 T CB -0.417 68.356 68.868 -0.160 0.000 0.892 151 T HN 0.320 nan 8.240 nan 0.000 0.533 152 Y N -0.606 119.875 120.300 0.303 0.000 2.457 152 Y HA 0.552 5.102 4.550 -0.000 0.000 0.263 152 Y C 1.933 177.916 175.900 0.139 0.000 1.164 152 Y CA -0.528 57.747 58.100 0.291 0.000 1.274 152 Y CB 0.665 39.235 38.460 0.183 0.000 1.097 152 Y HN 0.179 nan 8.280 nan 0.000 0.523 153 V N -1.178 118.863 119.914 0.212 0.000 3.332 153 V HA 0.182 4.302 4.120 -0.000 0.000 0.263 153 V C 0.159 176.212 176.094 -0.068 0.000 1.562 153 V CA 0.038 62.370 62.300 0.054 0.000 1.040 153 V CB 0.698 32.549 31.823 0.046 0.000 0.857 153 V HN -0.024 nan 8.190 nan 0.000 0.428 154 L N 0.567 121.740 121.223 -0.083 0.000 2.358 154 L HA 0.481 4.821 4.340 -0.000 0.000 0.268 154 L C 0.407 177.248 176.870 -0.049 0.000 1.032 154 L CA -0.341 54.383 54.840 -0.192 0.000 0.805 154 L CB 1.339 43.100 42.059 -0.496 0.000 1.253 154 L HN 0.136 nan 8.230 nan 0.000 0.452 155 E N 1.219 121.385 120.200 -0.058 0.000 2.366 155 E HA -0.030 4.320 4.350 -0.000 0.000 0.266 155 E C -0.390 176.275 176.600 0.109 0.000 1.015 155 E CA -0.012 56.397 56.400 0.015 0.000 0.906 155 E CB 0.301 29.996 29.700 -0.008 0.000 0.979 155 E HN 0.465 nan 8.360 nan 0.000 0.443 156 N N 4.565 123.327 118.700 0.103 0.000 2.971 156 N HA 0.000 4.740 4.740 -0.000 0.000 0.294 156 N C -1.193 174.341 175.510 0.039 0.000 1.210 156 N CA -0.033 53.074 53.050 0.096 0.000 1.157 156 N CB 0.217 38.687 38.487 -0.028 0.000 1.450 156 N HN 0.370 nan 8.380 nan 0.000 0.527 157 D N -0.792 119.659 120.400 0.084 0.000 2.787 157 D HA 0.193 4.833 4.640 -0.000 0.000 0.246 157 D C 0.896 177.201 176.300 0.008 0.000 1.150 157 D CA -0.621 53.391 54.000 0.021 0.000 0.864 157 D CB 1.358 42.169 40.800 0.019 0.000 1.481 157 D HN -0.081 nan 8.370 nan 0.000 0.509 158 T N 2.068 116.586 114.554 -0.061 0.000 2.653 158 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 158 T C 1.810 176.453 174.700 -0.094 0.000 1.035 158 T CA 1.994 64.021 62.100 -0.121 0.000 1.154 158 T CB -0.310 68.471 68.868 -0.145 0.000 0.862 158 T HN 0.582 nan 8.240 nan 0.000 0.441 159 A N 0.811 123.595 122.820 -0.060 0.000 1.898 159 A HA -0.002 4.318 4.320 -0.000 0.000 0.216 159 A C 2.662 180.198 177.584 -0.079 0.000 1.181 159 A CA 1.708 53.700 52.037 -0.076 0.000 0.620 159 A CB -0.924 18.056 19.000 -0.033 0.000 0.819 159 A HN 0.474 nan 8.150 nan 0.000 0.442 160 V N -2.693 117.204 119.914 -0.029 0.000 2.591 160 V HA -0.077 4.043 4.120 -0.000 0.000 0.249 160 V C 2.093 178.162 176.094 -0.042 0.000 1.053 160 V CA 1.942 64.219 62.300 -0.039 0.000 1.068 160 V CB -0.735 31.066 31.823 -0.037 0.000 0.689 160 V HN 0.357 nan 8.190 nan 0.000 0.462 161 F N 2.072 121.946 119.950 -0.126 0.000 2.102 161 F HA -0.068 4.459 4.527 0.000 0.000 0.298 161 F C 2.596 178.286 175.800 -0.183 0.000 1.105 161 F CA 2.481 60.406 58.000 -0.126 0.000 1.239 161 F CB -0.758 38.160 39.000 -0.137 0.000 0.991 161 F HN 0.168 nan 8.300 nan 0.000 0.474 162 T N -0.300 114.209 114.554 -0.075 0.000 2.652 162 T HA -0.287 4.063 4.350 -0.000 0.000 0.267 162 T C 1.982 176.331 174.700 -0.586 0.000 1.039 162 T CA 1.863 63.729 62.100 -0.390 0.000 1.153 162 T CB -0.337 68.156 68.868 -0.624 0.000 0.863 162 T HN 0.087 nan 8.240 nan 0.000 0.428 163 R N 0.988 121.242 120.500 -0.411 0.000 2.081 163 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 163 R C 2.431 178.726 176.300 -0.008 0.000 1.131 163 R CA 1.411 57.400 56.100 -0.184 0.000 0.960 163 R CB -0.500 29.782 30.300 -0.030 0.000 0.856 163 R HN 0.192 nan 8.270 nan 0.000 0.436 164 Q N 0.453 120.235 119.800 -0.032 0.000 2.050 164 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 164 Q C 2.224 178.268 176.000 0.073 0.000 0.980 164 Q CA 1.722 57.534 55.803 0.016 0.000 0.840 164 Q CB -0.352 28.349 28.738 -0.062 0.000 0.898 164 Q HN 0.428 nan 8.270 nan 0.000 0.424 165 L N -1.290 119.993 121.223 0.101 0.000 2.083 165 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 165 L C 2.192 179.257 176.870 0.326 0.000 1.083 165 L CA 0.823 55.806 54.840 0.239 0.000 0.752 165 L CB -0.502 41.769 42.059 0.354 0.000 0.899 165 L HN 0.290 nan 8.230 nan 0.000 0.433 166 W N 0.860 122.234 121.300 0.123 0.000 2.374 166 W HA -0.126 4.534 4.660 0.000 0.000 0.288 166 W C 2.475 178.980 176.519 -0.022 0.000 1.218 166 W CA 0.788 58.121 57.345 -0.020 0.000 1.245 166 W CB -0.612 28.832 29.460 -0.027 0.000 1.126 166 W HN 0.276 nan 8.180 nan 0.000 0.545 167 E N -1.128 119.214 120.200 0.237 0.000 2.208 167 E HA -0.048 4.302 4.350 -0.000 0.000 0.193 167 E C 2.359 179.002 176.600 0.070 0.000 0.988 167 E CA 0.938 57.414 56.400 0.126 0.000 0.828 167 E CB -0.562 29.198 29.700 0.100 0.000 0.763 167 E HN 0.183 nan 8.360 nan 0.000 0.478 168 G N 0.136 108.981 108.800 0.075 0.000 2.679 168 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.212 168 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.212 168 G C 0.315 175.238 174.900 0.038 0.000 1.137 168 G CA 0.183 45.305 45.100 0.037 0.000 0.787 168 G HN 0.030 nan 8.290 nan 0.000 0.534 169 S N -2.059 113.667 115.700 0.043 0.000 2.590 169 S HA 0.258 4.728 4.470 -0.000 0.000 0.286 169 S C 0.838 175.425 174.600 -0.022 0.000 1.147 169 S CA -0.500 57.710 58.200 0.017 0.000 0.963 169 S CB 1.086 64.308 63.200 0.038 0.000 1.124 169 S HN 0.080 nan 8.310 nan 0.000 0.458 170 T N 2.488 117.018 114.554 -0.041 0.000 2.685 170 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 170 T C 1.873 176.476 174.700 -0.162 0.000 1.034 170 T CA 2.127 64.177 62.100 -0.084 0.000 1.149 170 T CB -0.299 68.528 68.868 -0.067 0.000 0.860 170 T HN 0.854 nan 8.240 nan 0.000 0.449 171 E N 0.528 120.630 120.200 -0.163 0.000 2.338 171 E HA -0.108 4.242 4.350 -0.000 0.000 0.197 171 E C 2.124 178.539 176.600 -0.309 0.000 1.007 171 E CA 0.943 57.197 56.400 -0.243 0.000 0.849 171 E CB -0.854 28.753 29.700 -0.154 0.000 0.774 171 E HN 0.508 nan 8.360 nan 0.000 0.506 172 C N 1.354 120.475 119.300 -0.298 0.000 2.401 172 C HA -0.148 4.312 4.460 -0.000 0.000 0.276 172 C C 2.502 176.985 174.990 -0.844 0.000 1.233 172 C CA 0.569 59.231 59.018 -0.592 0.000 1.753 172 C CB -1.147 26.374 27.740 -0.365 0.000 2.029 172 C HN 0.549 nan 8.230 nan 0.000 0.478 173 L N 1.199 121.972 121.223 -0.750 0.000 2.042 173 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 173 L C 2.450 178.970 176.870 -0.583 0.000 1.076 173 L CA 2.129 56.352 54.840 -1.030 0.000 0.749 173 L CB -1.140 40.317 42.059 -1.004 0.000 0.893 173 L HN 0.258 nan 8.230 nan 0.000 0.432 174 V N -0.916 118.708 119.914 -0.483 0.000 2.358 174 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 174 V C 2.676 178.636 176.094 -0.224 0.000 1.047 174 V CA 1.342 63.424 62.300 -0.364 0.000 1.035 174 V CB -0.417 31.074 31.823 -0.554 0.000 0.658 174 V HN 0.273 nan 8.190 nan 0.000 0.452 175 V N -0.012 119.763 119.914 -0.232 0.000 2.379 175 V HA -0.065 4.055 4.120 -0.000 0.000 0.245 175 V C 1.124 177.290 176.094 0.120 0.000 1.044 175 V CA 1.592 63.868 62.300 -0.039 0.000 1.036 175 V CB -0.519 31.322 31.823 0.030 0.000 0.664 175 V HN 0.718 nan 8.190 nan 0.000 0.453 176 F N -1.063 118.951 119.950 0.106 0.000 2.584 176 F HA 0.537 5.064 4.527 0.000 0.000 0.328 176 F C -1.868 174.123 175.800 0.319 0.000 1.407 176 F CA -2.730 55.383 58.000 0.188 0.000 1.145 176 F CB -0.030 39.084 39.000 0.189 0.000 1.440 176 F HN -0.038 nan 8.300 nan 0.000 0.580 177 P HA -0.145 nan 4.420 nan 0.000 0.222 177 P C 0.428 177.981 177.300 0.423 0.000 1.147 177 P CA 1.323 64.539 63.100 0.194 0.000 0.790 177 P CB 0.383 32.103 31.700 0.032 0.000 0.780 178 D N -0.473 120.155 120.400 0.380 0.000 2.349 178 D HA 0.152 4.792 4.640 -0.000 0.000 0.224 178 D C 1.472 178.067 176.300 0.492 0.000 1.029 178 D CA 0.942 55.154 54.000 0.352 0.000 0.879 178 D CB -0.088 40.839 40.800 0.211 0.000 0.906 178 D HN 0.178 nan 8.370 nan 0.000 0.528 179 G N 0.470 109.605 108.800 0.558 0.000 2.698 179 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.233 179 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.233 179 G C -0.404 174.555 174.900 0.099 0.000 1.352 179 G CA -0.208 45.097 45.100 0.343 0.000 0.879 179 G HN 0.566 nan 8.290 nan 0.000 0.567 180 V N 0.293 120.081 119.914 -0.209 0.000 2.487 180 V HA 0.860 4.980 4.120 -0.000 0.000 0.298 180 V C 0.725 176.459 176.094 -0.599 0.000 1.028 180 V CA 0.704 62.776 62.300 -0.380 0.000 0.860 180 V CB 1.348 32.937 31.823 -0.391 0.000 0.991 180 V HN 2.302 nan 8.190 nan 0.000 0.427 181 G N 6.764 115.133 108.800 -0.718 0.000 2.395 181 G HA2 0.596 4.556 3.960 -0.000 0.000 0.283 181 G HA3 0.596 4.556 3.960 -0.000 0.000 0.283 181 G C -0.556 174.135 174.900 -0.349 0.000 1.178 181 G CA -0.629 44.103 45.100 -0.613 0.000 0.837 181 G HN 0.794 nan 8.290 nan 0.000 0.518 182 I N 1.933 122.333 120.570 -0.283 0.000 2.433 182 I HA 0.394 4.564 4.170 -0.000 0.000 0.292 182 I C 0.087 176.100 176.117 -0.172 0.000 1.001 182 I CA -0.732 60.410 61.300 -0.263 0.000 1.119 182 I CB 1.326 39.149 38.000 -0.294 0.000 1.289 182 I HN 0.220 nan 8.210 nan 0.000 0.438 183 L N 6.354 127.483 121.223 -0.156 0.000 2.416 183 L HA 0.504 4.844 4.340 -0.000 0.000 0.262 183 L C -1.988 174.783 176.870 -0.166 0.000 1.093 183 L CA -1.666 53.080 54.840 -0.157 0.000 0.801 183 L CB 1.371 43.308 42.059 -0.204 0.000 1.191 183 L HN 0.363 nan 8.230 nan 0.000 0.459 184 P HA -0.064 nan 4.420 nan 0.000 0.274 184 P C -0.946 176.301 177.300 -0.088 0.000 1.237 184 P CA -0.478 62.575 63.100 -0.078 0.000 0.793 184 P CB 0.397 32.075 31.700 -0.037 0.000 0.977 185 W N 3.219 124.405 121.300 -0.190 0.000 2.257 185 W HA 0.177 4.837 4.660 -0.000 0.000 0.337 185 W C -0.585 175.827 176.519 -0.178 0.000 1.321 185 W CA 0.558 57.803 57.345 -0.167 0.000 1.267 185 W CB 0.085 29.561 29.460 0.027 0.000 1.187 185 W HN 0.225 nan 8.180 nan 0.000 0.565 186 M N 5.431 124.386 119.600 -1.075 0.000 2.593 186 M HA 0.250 4.730 4.480 -0.000 0.000 0.290 186 M C -0.774 174.581 176.300 -1.575 0.000 1.244 186 M CA -1.359 53.338 55.300 -1.005 0.000 0.857 186 M CB 1.648 33.834 32.600 -0.691 0.000 1.738 186 M HN -0.048 nan 8.290 nan 0.000 0.461 187 V N 3.994 123.347 119.914 -0.936 0.000 2.540 187 V HA 0.123 4.243 4.120 -0.000 0.000 0.297 187 V C -1.823 173.951 176.094 -0.533 0.000 1.024 187 V CA -0.656 61.272 62.300 -0.620 0.000 1.105 187 V CB -0.142 31.579 31.823 -0.171 0.000 0.938 187 V HN 0.601 nan 8.190 nan 0.000 0.482 188 P HA 0.266 nan 4.420 nan 0.000 0.274 188 P C 0.659 177.903 177.300 -0.093 0.000 1.246 188 P CA 0.568 63.515 63.100 -0.256 0.000 0.795 188 P CB 0.964 32.725 31.700 0.102 0.000 1.006 189 G N -0.420 108.369 108.800 -0.019 0.000 2.147 189 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.244 189 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.244 189 G C 0.239 175.124 174.900 -0.025 0.000 1.005 189 G CA 0.499 45.618 45.100 0.031 0.000 0.713 189 G HN 0.942 nan 8.290 nan 0.000 0.515 190 T N -3.727 110.773 114.554 -0.089 0.000 2.938 190 T HA 0.640 4.990 4.350 -0.000 0.000 0.285 190 T C 0.726 175.374 174.700 -0.086 0.000 1.028 190 T CA 0.295 62.342 62.100 -0.088 0.000 1.005 190 T CB 1.869 70.661 68.868 -0.127 0.000 1.157 190 T HN -0.118 nan 8.240 nan 0.000 0.550 191 D N 0.092 120.451 120.400 -0.067 0.000 2.178 191 D HA -0.001 4.639 4.640 -0.000 0.000 0.202 191 D C 1.759 178.005 176.300 -0.090 0.000 0.974 191 D CA 0.957 54.922 54.000 -0.058 0.000 0.841 191 D CB 0.052 40.830 40.800 -0.037 0.000 0.953 191 D HN 0.670 nan 8.370 nan 0.000 0.478 192 E N 0.487 120.618 120.200 -0.115 0.000 2.047 192 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 192 E C 2.013 178.491 176.600 -0.202 0.000 0.987 192 E CA 0.397 56.714 56.400 -0.138 0.000 0.799 192 E CB -0.196 29.423 29.700 -0.134 0.000 0.752 192 E HN 0.316 nan 8.360 nan 0.000 0.449 193 I N 0.381 120.779 120.570 -0.286 0.000 2.394 193 I HA -0.154 4.016 4.170 -0.000 0.000 0.251 193 I C 2.018 177.954 176.117 -0.301 0.000 1.136 193 I CA 1.245 62.280 61.300 -0.441 0.000 1.425 193 I CB -0.267 37.284 38.000 -0.749 0.000 1.079 193 I HN 0.204 nan 8.210 nan 0.000 0.425 194 G N -0.181 108.510 108.800 -0.182 0.000 2.459 194 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.217 194 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.217 194 G C 1.477 176.315 174.900 -0.104 0.000 1.183 194 G CA 0.795 45.830 45.100 -0.109 0.000 0.776 194 G HN 0.358 nan 8.290 nan 0.000 0.552 195 Q N 0.127 119.870 119.800 -0.094 0.000 2.061 195 Q HA 0.053 4.393 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 1.898 57.656 55.803 -0.074 0.000 0.846 195 Q CB -0.413 28.286 28.738 -0.066 0.000 0.902 195 Q HN 0.445 nan 8.270 nan 0.000 0.421 196 A N -0.747 121.996 122.820 -0.128 0.000 1.933 196 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 196 A C 2.219 179.736 177.584 -0.112 0.000 1.175 196 A CA 1.911 53.871 52.037 -0.128 0.000 0.628 196 A CB -0.886 18.006 19.000 -0.181 0.000 0.814 196 A HN 0.421 nan 8.150 nan 0.000 0.444 197 T N 0.254 114.729 114.554 -0.132 0.000 2.737 197 T HA 0.002 4.352 4.350 -0.000 0.000 0.265 197 T C 2.255 176.885 174.700 -0.117 0.000 1.038 197 T CA 1.536 63.558 62.100 -0.129 0.000 1.144 197 T CB -0.462 68.265 68.868 -0.236 0.000 0.866 197 T HN 0.592 nan 8.240 nan 0.000 0.434 198 A N 1.231 123.992 122.820 -0.100 0.000 1.940 198 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 198 A C 2.326 179.888 177.584 -0.037 0.000 1.176 198 A CA 1.397 53.400 52.037 -0.057 0.000 0.631 198 A CB -0.623 18.359 19.000 -0.029 0.000 0.814 198 A HN 0.418 nan 8.150 nan 0.000 0.446 199 Q N -0.791 118.986 119.800 -0.040 0.000 2.084 199 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 199 Q C 1.900 177.891 176.000 -0.015 0.000 0.978 199 Q CA 1.490 57.276 55.803 -0.028 0.000 0.844 199 Q CB -0.157 28.560 28.738 -0.035 0.000 0.898 199 Q HN 0.654 nan 8.270 nan 0.000 0.426 200 E N -0.092 120.105 120.200 -0.006 0.000 2.150 200 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 200 E C 1.820 178.463 176.600 0.070 0.000 0.985 200 E CA 0.553 56.990 56.400 0.063 0.000 0.814 200 E CB -0.023 29.705 29.700 0.046 0.000 0.752 200 E HN 0.335 nan 8.360 nan 0.000 0.466 201 M N 0.640 120.245 119.600 0.008 0.000 2.539 201 M HA -0.121 4.359 4.480 -0.000 0.000 0.261 201 M C 1.711 178.001 176.300 -0.016 0.000 1.069 201 M CA 1.151 56.451 55.300 0.001 0.000 1.081 201 M CB -0.607 31.980 32.600 -0.022 0.000 1.412 201 M HN 0.116 nan 8.290 nan 0.000 0.482 202 Q N -0.391 119.389 119.800 -0.034 0.000 2.297 202 Q HA -0.106 4.234 4.340 -0.000 0.000 0.204 202 Q C 1.385 177.325 176.000 -0.100 0.000 0.962 202 Q CA 0.970 56.745 55.803 -0.047 0.000 0.879 202 Q CB 0.135 28.849 28.738 -0.040 0.000 0.947 202 Q HN 0.484 nan 8.270 nan 0.000 0.462 203 K N -1.031 119.248 120.400 -0.201 0.000 2.412 203 K HA 0.167 4.487 4.320 -0.000 0.000 0.202 203 K C -0.422 175.810 176.600 -0.614 0.000 1.102 203 K CA 0.131 56.158 56.287 -0.432 0.000 1.027 203 K CB 0.844 32.982 32.500 -0.604 0.000 0.931 203 K HN 0.155 nan 8.250 nan 0.000 0.557 204 H N -1.727 117.351 119.070 0.012 0.000 2.928 204 H HA 0.150 4.706 4.556 -0.000 0.000 0.371 204 H C 0.324 175.657 175.328 0.008 0.000 1.186 204 H CA -0.701 55.358 56.048 0.019 0.000 1.134 204 H CB 1.935 31.689 29.762 -0.013 0.000 1.824 204 H HN -0.078 nan 8.280 nan 0.000 0.554 205 S N 0.624 116.413 115.700 0.148 0.000 2.535 205 S HA 0.190 4.660 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 0.003 58.247 58.200 0.074 0.000 0.907 205 S CB 0.337 63.590 63.200 0.090 0.000 0.790 205 S HN 0.189 nan 8.310 nan 0.000 0.510 206 L N 2.133 123.343 121.223 -0.021 0.000 2.365 206 L HA 0.698 5.038 4.340 -0.000 0.000 0.273 206 L C -1.044 175.735 176.870 -0.152 0.000 1.000 206 L CA -0.975 53.780 54.840 -0.142 0.000 0.819 206 L CB 1.952 43.833 42.059 -0.296 0.000 1.284 206 L HN 0.087 nan 8.230 nan 0.000 0.418 207 V N 4.911 124.727 119.914 -0.163 0.000 2.638 207 V HA 0.513 4.633 4.120 -0.000 0.000 0.306 207 V C -0.258 175.706 176.094 -0.217 0.000 1.052 207 V CA -0.681 61.513 62.300 -0.176 0.000 0.885 207 V CB 2.268 34.015 31.823 -0.126 0.000 0.999 207 V HN 0.513 nan 8.190 nan 0.000 0.424 208 L N 3.223 124.298 121.223 -0.246 0.000 2.334 208 L HA 0.543 4.883 4.340 -0.000 0.000 0.275 208 L C -1.228 175.634 176.870 -0.013 0.000 1.036 208 L CA -0.396 54.297 54.840 -0.245 0.000 0.807 208 L CB 1.852 43.626 42.059 -0.474 0.000 1.231 208 L HN 0.597 nan 8.230 nan 0.000 0.438 209 W N 3.447 124.587 121.300 -0.266 0.000 2.338 209 W HA 0.395 5.055 4.660 -0.000 0.000 0.315 209 W C -2.181 174.183 176.519 -0.259 0.000 1.005 209 W CA -3.081 54.093 57.345 -0.286 0.000 1.380 209 W CB 0.445 29.712 29.460 -0.321 0.000 1.235 209 W HN 0.151 nan 8.180 nan 0.000 0.409 210 P HA -0.085 nan 4.420 nan 0.000 0.264 210 P C 0.082 177.129 177.300 -0.421 0.000 1.179 210 P CA 0.769 63.499 63.100 -0.616 0.000 0.763 210 P CB 0.141 31.214 31.700 -1.045 0.000 0.806 211 F N -1.927 117.999 119.950 -0.039 0.000 3.048 211 F HA -0.319 4.208 4.527 -0.000 0.000 0.287 211 F C 1.093 177.044 175.800 0.251 0.000 0.796 211 F CA 0.983 59.005 58.000 0.037 0.000 1.111 211 F CB -2.156 36.857 39.000 0.022 0.000 1.320 211 F HN 0.612 nan 8.300 nan 0.000 0.430 212 H N -1.537 117.647 119.070 0.190 0.000 1.985 212 H HA 0.570 5.126 4.556 -0.000 0.000 0.159 212 H C 1.256 176.595 175.328 0.018 0.000 1.010 212 H CA 0.398 56.526 56.048 0.133 0.000 1.075 212 H CB 1.304 31.230 29.762 0.274 0.000 0.963 212 H HN 0.209 nan 8.280 nan 0.000 0.330 213 G N 0.706 109.688 108.800 0.302 0.000 2.364 213 G HA2 0.348 4.308 3.960 -0.000 0.000 0.286 213 G HA3 0.348 4.308 3.960 -0.000 0.000 0.286 213 G C -1.965 172.904 174.900 -0.051 0.000 1.241 213 G CA 0.083 45.263 45.100 0.133 0.000 0.887 213 G HN 0.388 nan 8.290 nan 0.000 0.484 214 V N -0.681 119.139 119.914 -0.156 0.000 3.040 214 V HA 0.912 5.032 4.120 -0.000 0.000 0.312 214 V C -1.639 174.299 176.094 -0.259 0.000 1.115 214 V CA -0.989 61.166 62.300 -0.241 0.000 0.998 214 V CB 1.970 33.605 31.823 -0.313 0.000 1.042 214 V HN 0.686 nan 8.190 nan 0.000 0.433 215 F N 2.268 121.960 119.950 -0.429 0.000 2.540 215 F HA 0.884 5.411 4.527 -0.000 0.000 0.317 215 F C 0.570 176.200 175.800 -0.282 0.000 1.104 215 F CA -0.054 57.710 58.000 -0.393 0.000 0.913 215 F CB 2.419 41.100 39.000 -0.532 0.000 1.170 215 F HN 0.701 nan 8.300 nan 0.000 0.450 216 G N 0.689 109.425 108.800 -0.106 0.000 2.619 216 G HA2 0.557 4.517 3.960 -0.000 0.000 0.296 216 G HA3 0.557 4.517 3.960 -0.000 0.000 0.296 216 G C -1.791 173.093 174.900 -0.027 0.000 1.334 216 G CA -0.785 44.272 45.100 -0.072 0.000 0.934 216 G HN 0.606 nan 8.290 nan 0.000 0.476 217 S N -1.147 114.553 115.700 -0.000 0.000 2.548 217 S HA 0.925 5.395 4.470 -0.000 0.000 0.286 217 S C -0.007 174.627 174.600 0.057 0.000 1.098 217 S CA 0.173 58.383 58.200 0.017 0.000 0.930 217 S CB 1.686 64.889 63.200 0.005 0.000 1.070 217 S HN 1.797 nan 8.310 nan 0.000 0.480 218 G N 2.423 111.273 108.800 0.084 0.000 2.559 218 G HA2 0.511 4.471 3.960 -0.000 0.000 0.291 218 G HA3 0.511 4.471 3.960 -0.000 0.000 0.291 218 G C -2.867 172.102 174.900 0.115 0.000 1.424 218 G CA -0.874 44.286 45.100 0.099 0.000 0.786 218 G HN 0.405 nan 8.290 nan 0.000 0.485 219 P HA 0.069 nan 4.420 nan 0.000 0.219 219 P C 0.983 178.353 177.300 0.116 0.000 1.150 219 P CA 1.594 64.754 63.100 0.100 0.000 0.814 219 P CB 0.161 31.907 31.700 0.075 0.000 0.787 220 T N -4.891 109.737 114.554 0.124 0.000 2.865 220 T HA 0.366 4.716 4.350 -0.000 0.000 0.294 220 T C 0.794 175.597 174.700 0.172 0.000 1.119 220 T CA -0.833 61.353 62.100 0.143 0.000 1.007 220 T CB 0.767 69.695 68.868 0.101 0.000 1.225 220 T HN -0.308 nan 8.240 nan 0.000 0.515 221 L N 0.990 122.332 121.223 0.198 0.000 2.013 221 L HA -0.028 4.312 4.340 -0.000 0.000 0.212 221 L C 2.194 179.181 176.870 0.195 0.000 1.073 221 L CA 1.921 56.882 54.840 0.202 0.000 0.753 221 L CB -1.401 40.777 42.059 0.198 0.000 0.890 221 L HN 0.768 nan 8.230 nan 0.000 0.432 222 D N -0.683 119.806 120.400 0.148 0.000 2.117 222 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 222 D C 2.119 178.533 176.300 0.190 0.000 0.987 222 D CA 1.067 55.149 54.000 0.136 0.000 0.829 222 D CB 0.072 40.918 40.800 0.078 0.000 0.961 222 D HN 0.438 nan 8.370 nan 0.000 0.460 223 E N 0.085 120.380 120.200 0.158 0.000 2.107 223 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 223 E C 2.058 178.763 176.600 0.174 0.000 0.982 223 E CA 0.883 57.375 56.400 0.153 0.000 0.809 223 E CB -0.387 29.385 29.700 0.120 0.000 0.756 223 E HN 0.268 nan 8.360 nan 0.000 0.459 224 T N 1.468 116.131 114.554 0.182 0.000 2.777 224 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 224 T C 1.616 176.436 174.700 0.200 0.000 1.040 224 T CA 0.941 63.138 62.100 0.161 0.000 1.141 224 T CB -0.466 68.495 68.868 0.154 0.000 0.868 224 T HN 0.158 nan 8.240 nan 0.000 0.444 225 F N 2.049 122.070 119.950 0.120 0.000 2.095 225 F HA -0.018 4.509 4.527 -0.000 0.000 0.298 225 F C 2.468 178.369 175.800 0.168 0.000 1.104 225 F CA 1.442 59.539 58.000 0.161 0.000 1.232 225 F CB -0.669 38.426 39.000 0.158 0.000 0.987 225 F HN 0.195 nan 8.300 nan 0.000 0.475 226 G N 0.514 109.580 108.800 0.443 0.000 2.442 226 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.219 226 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.219 226 G C 1.524 176.532 174.900 0.181 0.000 1.141 226 G CA 1.043 46.331 45.100 0.312 0.000 0.763 226 G HN 0.447 nan 8.290 nan 0.000 0.554 227 L N 0.614 121.920 121.223 0.138 0.000 2.027 227 L HA 0.111 4.451 4.340 -0.000 0.000 0.206 227 L C 2.640 179.514 176.870 0.005 0.000 1.074 227 L CA 1.378 56.283 54.840 0.108 0.000 0.745 227 L CB -0.395 41.716 42.059 0.087 0.000 0.898 227 L HN 0.258 nan 8.230 nan 0.000 0.433 228 I N -0.340 120.173 120.570 -0.094 0.000 2.252 228 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 228 I C 2.172 178.140 176.117 -0.248 0.000 1.102 228 I CA 1.513 62.654 61.300 -0.264 0.000 1.385 228 I CB -0.510 37.255 38.000 -0.392 0.000 1.064 228 I HN 0.328 nan 8.210 nan 0.000 0.414 229 D N 0.611 120.949 120.400 -0.103 0.000 2.149 229 D HA -0.159 4.481 4.640 -0.000 0.000 0.198 229 D C 2.105 178.472 176.300 0.111 0.000 0.990 229 D CA 1.516 55.580 54.000 0.106 0.000 0.839 229 D CB 0.043 40.994 40.800 0.252 0.000 0.948 229 D HN 0.191 nan 8.370 nan 0.000 0.460 230 T N -0.308 114.323 114.554 0.129 0.000 2.708 230 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 230 T C 1.958 176.788 174.700 0.217 0.000 1.037 230 T CA 1.669 63.884 62.100 0.191 0.000 1.146 230 T CB -0.527 68.496 68.868 0.259 0.000 0.865 230 T HN 0.233 nan 8.240 nan 0.000 0.435 231 A N 1.433 124.345 122.820 0.152 0.000 1.933 231 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 231 A C 2.190 179.772 177.584 -0.003 0.000 1.175 231 A CA 2.034 54.090 52.037 0.032 0.000 0.628 231 A CB -0.566 18.235 19.000 -0.332 0.000 0.814 231 A HN 0.496 nan 8.150 nan 0.000 0.444 232 E N 0.039 120.188 120.200 -0.084 0.000 2.208 232 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 232 E C 1.862 178.492 176.600 0.050 0.000 0.988 232 E CA 1.506 57.855 56.400 -0.085 0.000 0.828 232 E CB -0.109 29.420 29.700 -0.285 0.000 0.763 232 E HN 0.440 nan 8.360 nan 0.000 0.478 233 K N -0.031 120.427 120.400 0.096 0.000 2.057 233 K HA 0.015 4.335 4.320 -0.000 0.000 0.206 233 K C 2.169 178.820 176.600 0.086 0.000 1.050 233 K CA 1.613 57.965 56.287 0.108 0.000 0.935 233 K CB -0.875 31.696 32.500 0.117 0.000 0.715 233 K HN 0.083 nan 8.250 nan 0.000 0.439 234 S N -0.433 115.330 115.700 0.105 0.000 2.368 234 S HA -0.054 4.416 4.470 -0.000 0.000 0.224 234 S C 1.953 176.594 174.600 0.069 0.000 1.029 234 S CA 1.271 59.532 58.200 0.102 0.000 0.988 234 S CB -0.581 62.727 63.200 0.181 0.000 0.838 234 S HN 0.458 nan 8.310 nan 0.000 0.462 235 A N 1.031 123.897 122.820 0.077 0.000 1.883 235 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 235 A C 2.166 179.777 177.584 0.044 0.000 1.186 235 A CA 1.958 54.037 52.037 0.069 0.000 0.624 235 A CB -1.074 17.973 19.000 0.079 0.000 0.822 235 A HN 0.733 nan 8.150 nan 0.000 0.444 236 Q N -0.256 119.575 119.800 0.051 0.000 2.096 236 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 236 Q C 1.968 177.974 176.000 0.009 0.000 0.982 236 Q CA 2.147 57.977 55.803 0.045 0.000 0.850 236 Q CB -0.253 28.526 28.738 0.067 0.000 0.901 236 Q HN 0.434 nan 8.270 nan 0.000 0.422 237 V N 1.016 120.928 119.914 -0.003 0.000 2.295 237 V HA -0.290 3.830 4.120 -0.000 0.000 0.246 237 V C 2.375 178.396 176.094 -0.121 0.000 1.049 237 V CA 1.676 63.951 62.300 -0.041 0.000 1.024 237 V CB -0.587 31.220 31.823 -0.028 0.000 0.648 237 V HN 0.390 nan 8.190 nan 0.000 0.447 238 L N -0.324 120.806 121.223 -0.156 0.000 2.012 238 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 238 L C 2.497 179.141 176.870 -0.376 0.000 1.073 238 L CA 1.290 55.893 54.840 -0.394 0.000 0.748 238 L CB -0.869 41.016 42.059 -0.290 0.000 0.891 238 L HN 0.189 nan 8.230 nan 0.000 0.431 239 V N -0.087 119.774 119.914 -0.089 0.000 2.392 239 V HA -0.306 3.814 4.120 -0.000 0.000 0.249 239 V C 2.502 178.588 176.094 -0.013 0.000 1.059 239 V CA 1.824 64.139 62.300 0.024 0.000 1.051 239 V CB -0.564 31.299 31.823 0.066 0.000 0.658 239 V HN 0.426 nan 8.190 nan 0.000 0.455 240 K N -0.455 119.914 120.400 -0.051 0.000 2.025 240 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 240 K C 2.065 178.627 176.600 -0.063 0.000 1.049 240 K CA 1.262 57.527 56.287 -0.037 0.000 0.933 240 K CB -0.363 32.119 32.500 -0.030 0.000 0.714 240 K HN 0.314 nan 8.250 nan 0.000 0.438 241 V N 0.753 120.575 119.914 -0.154 0.000 2.295 241 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 241 V C 1.924 177.956 176.094 -0.103 0.000 1.049 241 V CA 1.721 63.916 62.300 -0.175 0.000 1.024 241 V CB -0.635 31.016 31.823 -0.287 0.000 0.648 241 V HN 0.310 nan 8.190 nan 0.000 0.447 242 Y N 0.213 120.513 120.300 -0.000 0.000 2.242 242 Y HA -0.183 4.367 4.550 -0.000 0.000 0.291 242 Y C 2.778 178.678 175.900 0.000 0.000 1.137 242 Y CA 0.991 59.089 58.100 -0.003 0.000 1.181 242 Y CB -0.291 38.164 38.460 -0.008 0.000 0.989 242 Y HN 0.191 nan 8.280 nan 0.000 0.527 243 S N -0.089 115.686 115.700 0.124 0.000 2.474 243 S HA -0.120 4.350 4.470 -0.000 0.000 0.235 243 S C 1.516 176.145 174.600 0.050 0.000 0.997 243 S CA 0.985 59.229 58.200 0.073 0.000 0.949 243 S CB -0.213 63.015 63.200 0.047 0.000 0.766 243 S HN 0.439 nan 8.310 nan 0.000 0.517 244 M N 0.211 119.835 119.600 0.040 0.000 2.431 244 M HA 0.211 4.691 4.480 -0.000 0.000 0.237 244 M C 1.399 177.721 176.300 0.037 0.000 1.130 244 M CA 0.272 55.588 55.300 0.027 0.000 1.002 244 M CB 0.556 33.160 32.600 0.008 0.000 1.524 244 M HN 0.473 nan 8.290 nan 0.000 0.482 245 G N 0.216 109.052 108.800 0.061 0.000 2.201 245 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.212 245 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.212 245 G C 0.364 175.317 174.900 0.087 0.000 0.994 245 G CA -0.313 44.824 45.100 0.061 0.000 0.644 245 G HN 0.888 nan 8.290 nan 0.000 0.508 246 G N -0.876 107.997 108.800 0.120 0.000 2.497 246 G HA2 0.290 4.250 3.960 -0.000 0.000 0.686 246 G HA3 0.290 4.250 3.960 -0.000 0.000 0.686 246 G C -0.136 174.818 174.900 0.090 0.000 1.288 246 G CA -0.119 45.085 45.100 0.174 0.000 0.899 246 G HN 1.000 nan 8.290 nan 0.000 0.608 247 M N 1.022 120.681 119.600 0.098 0.000 2.246 247 M HA 0.208 4.688 4.480 -0.000 0.000 0.350 247 M C 1.624 177.947 176.300 0.039 0.000 1.406 247 M CA 0.507 55.834 55.300 0.045 0.000 1.089 247 M CB 0.942 33.574 32.600 0.053 0.000 1.782 247 M HN 0.712 nan 8.290 nan 0.000 0.457 248 K N 2.895 123.309 120.400 0.023 0.000 2.352 248 K HA 0.073 4.393 4.320 -0.000 0.000 0.194 248 K C 0.072 176.683 176.600 0.019 0.000 1.038 248 K CA 0.483 56.783 56.287 0.021 0.000 1.023 248 K CB 0.695 33.205 32.500 0.017 0.000 0.840 248 K HN 0.730 nan 8.250 nan 0.000 0.519 249 Q N -0.104 119.706 119.800 0.016 0.000 2.511 249 Q HA 0.377 4.717 4.340 -0.000 0.000 0.289 249 Q C -1.239 174.770 176.000 0.016 0.000 1.021 249 Q CA -0.749 55.064 55.803 0.016 0.000 0.785 249 Q CB 1.911 30.656 28.738 0.013 0.000 1.472 249 Q HN 0.010 nan 8.270 nan 0.000 0.411 250 T N -0.676 113.890 114.554 0.020 0.000 2.677 250 T HA 0.497 4.847 4.350 -0.000 0.000 0.305 250 T C -1.122 173.593 174.700 0.026 0.000 1.569 250 T CA -0.710 61.403 62.100 0.022 0.000 0.984 250 T CB 0.994 69.882 68.868 0.032 0.000 1.629 250 T HN 0.552 nan 8.240 nan 0.000 0.494 251 I N 3.580 124.169 120.570 0.032 0.000 2.517 251 I HA 0.246 4.416 4.170 -0.000 0.000 0.285 251 I C 1.213 177.356 176.117 0.044 0.000 1.106 251 I CA -0.183 61.136 61.300 0.032 0.000 1.402 251 I CB 0.882 38.901 38.000 0.031 0.000 1.399 251 I HN 0.658 nan 8.210 nan 0.000 0.535 252 S N 6.621 122.343 115.700 0.035 0.000 2.669 252 S HA 0.288 4.758 4.470 -0.000 0.000 0.270 252 S C 1.201 175.829 174.600 0.048 0.000 1.225 252 S CA -0.671 57.554 58.200 0.041 0.000 0.991 252 S CB 1.653 64.871 63.200 0.030 0.000 0.987 252 S HN 0.717 nan 8.310 nan 0.000 0.552 253 R N 0.518 121.051 120.500 0.055 0.000 2.103 253 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 253 R C 2.231 178.553 176.300 0.037 0.000 1.142 253 R CA 2.076 58.213 56.100 0.061 0.000 0.960 253 R CB -0.645 29.693 30.300 0.063 0.000 0.858 253 R HN 0.957 nan 8.270 nan 0.000 0.439 254 E N 0.291 120.507 120.200 0.027 0.000 2.077 254 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 254 E C 1.669 178.274 176.600 0.007 0.000 0.989 254 E CA 1.572 57.982 56.400 0.016 0.000 0.800 254 E CB 0.070 29.779 29.700 0.015 0.000 0.746 254 E HN 0.463 nan 8.360 nan 0.000 0.452 255 E N 0.369 120.573 120.200 0.008 0.000 2.077 255 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 255 E C 2.314 178.901 176.600 -0.021 0.000 0.989 255 E CA 1.004 57.403 56.400 -0.001 0.000 0.800 255 E CB -0.079 29.624 29.700 0.004 0.000 0.746 255 E HN 0.303 nan 8.360 nan 0.000 0.452 256 L N 0.618 121.825 121.223 -0.027 0.000 2.042 256 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 256 L C 2.421 179.231 176.870 -0.100 0.000 1.076 256 L CA 1.035 55.822 54.840 -0.089 0.000 0.749 256 L CB -0.369 41.655 42.059 -0.058 0.000 0.893 256 L HN 0.170 nan 8.230 nan 0.000 0.432 257 I N -0.337 120.206 120.570 -0.045 0.000 2.252 257 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 257 I C 2.769 178.869 176.117 -0.028 0.000 1.102 257 I CA 1.161 62.440 61.300 -0.035 0.000 1.385 257 I CB -0.426 37.570 38.000 -0.007 0.000 1.064 257 I HN 0.175 nan 8.210 nan 0.000 0.414 258 A N 0.460 123.270 122.820 -0.017 0.000 1.933 258 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 258 A C 2.245 179.834 177.584 0.007 0.000 1.175 258 A CA 1.545 53.578 52.037 -0.007 0.000 0.628 258 A CB -0.760 18.238 19.000 -0.002 0.000 0.814 258 A HN 0.389 nan 8.150 nan 0.000 0.444 259 L N -0.034 121.192 121.223 0.006 0.000 2.027 259 L HA -0.003 4.337 4.340 -0.000 0.000 0.206 259 L C 2.441 179.360 176.870 0.082 0.000 1.074 259 L CA 2.320 57.194 54.840 0.055 0.000 0.745 259 L CB -1.033 40.996 42.059 -0.050 0.000 0.898 259 L HN 0.295 nan 8.230 nan 0.000 0.433 260 G N -0.979 107.801 108.800 -0.034 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 1.725 176.633 174.900 0.014 0.000 1.158 260 G CA 0.786 45.863 45.100 -0.039 0.000 0.771 260 G HN 0.359 nan 8.290 nan 0.000 0.545 261 K N -0.073 120.326 120.400 -0.001 0.000 2.025 261 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 261 K C 2.611 179.189 176.600 -0.037 0.000 1.049 261 K CA 1.237 57.516 56.287 -0.015 0.000 0.933 261 K CB -0.113 32.374 32.500 -0.022 0.000 0.714 261 K HN 0.161 nan 8.250 nan 0.000 0.438 262 R N 0.437 120.908 120.500 -0.048 0.000 2.120 262 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 262 R C 1.282 177.360 176.300 -0.369 0.000 1.123 262 R CA 1.482 57.454 56.100 -0.212 0.000 0.975 262 R CB -0.254 29.887 30.300 -0.265 0.000 0.866 262 R HN 0.072 nan 8.270 nan 0.000 0.446 263 F N -0.006 119.909 119.950 -0.058 0.000 2.660 263 F HA 0.364 4.891 4.527 0.000 0.000 0.302 263 F C 1.207 176.979 175.800 -0.046 0.000 1.103 263 F CA 0.311 58.278 58.000 -0.054 0.000 1.340 263 F CB 0.493 39.451 39.000 -0.069 0.000 1.048 263 F HN 0.240 nan 8.300 nan 0.000 0.551 264 G N 1.666 110.493 108.800 0.046 0.000 2.350 264 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.298 264 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.298 264 G C -0.479 174.445 174.900 0.040 0.000 1.037 264 G CA 0.246 45.360 45.100 0.024 0.000 1.074 264 G HN 0.250 nan 8.290 nan 0.000 0.511 265 V N -0.045 119.890 119.914 0.036 0.000 2.876 265 V HA 0.857 4.977 4.120 -0.000 0.000 0.312 265 V C 0.372 176.464 176.094 -0.003 0.000 1.085 265 V CA 0.061 62.371 62.300 0.017 0.000 0.945 265 V CB 2.457 34.287 31.823 0.011 0.000 1.017 265 V HN 0.906 nan 8.190 nan 0.000 0.428 266 T N 5.566 120.127 114.554 0.012 0.000 2.821 266 T HA 0.576 4.926 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 -1.737 60.374 62.100 0.018 0.000 0.953 266 T CB 1.264 70.150 68.868 0.029 0.000 0.968 266 T HN 0.445 nan 8.240 nan 0.000 0.462 267 P HA 0.174 nan 4.420 nan 0.000 0.268 267 P C -0.023 177.440 177.300 0.271 0.000 1.205 267 P CA -0.767 62.366 63.100 0.055 0.000 0.771 267 P CB 0.324 31.926 31.700 -0.164 0.000 0.858 268 L N 2.802 124.315 121.223 0.483 0.000 2.660 268 L HA 0.013 4.353 4.340 -0.000 0.000 0.272 268 L C 1.496 178.545 176.870 0.299 0.000 1.194 268 L CA 0.508 55.561 54.840 0.355 0.000 0.945 268 L CB -0.455 41.806 42.059 0.337 0.000 1.212 268 L HN 0.570 nan 8.230 nan 0.000 0.490 269 A N 3.402 126.332 122.820 0.183 0.000 1.883 269 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 269 A C 2.190 179.849 177.584 0.124 0.000 1.186 269 A CA 2.130 54.252 52.037 0.142 0.000 0.624 269 A CB -1.012 18.045 19.000 0.095 0.000 0.822 269 A HN 0.996 nan 8.150 nan 0.000 0.444 270 S N 0.386 116.144 115.700 0.096 0.000 2.374 270 S HA -0.084 4.386 4.470 -0.000 0.000 0.227 270 S C 2.048 176.678 174.600 0.050 0.000 1.037 270 S CA 1.545 59.782 58.200 0.062 0.000 1.024 270 S CB -0.778 62.448 63.200 0.043 0.000 0.861 270 S HN 0.988 nan 8.310 nan 0.000 0.456 271 A N 1.237 124.076 122.820 0.033 0.000 2.014 271 A HA 0.314 4.634 4.320 -0.000 0.000 0.218 271 A C 2.227 179.897 177.584 0.143 0.000 1.163 271 A CA 0.745 52.755 52.037 -0.045 0.000 0.652 271 A CB -0.584 18.159 19.000 -0.429 0.000 0.808 271 A HN 0.502 nan 8.150 nan 0.000 0.449 272 L N -0.903 120.489 121.223 0.283 0.000 2.156 272 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 272 L C 2.948 179.909 176.870 0.152 0.000 1.095 272 L CA 1.098 56.107 54.840 0.282 0.000 0.770 272 L CB -0.478 41.730 42.059 0.248 0.000 0.914 272 L HN 0.465 nan 8.230 nan 0.000 0.439 273 A N -0.099 122.789 122.820 0.113 0.000 1.972 273 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 273 A C 1.245 178.867 177.584 0.064 0.000 1.169 273 A CA 0.634 52.716 52.037 0.076 0.000 0.635 273 A CB -0.376 18.660 19.000 0.060 0.000 0.810 273 A HN 0.217 nan 8.150 nan 0.000 0.446 274 L N 0.000 121.260 121.223 0.062 0.000 2.949 274 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 274 L CA 0.000 54.868 54.840 0.046 0.000 0.813 274 L CB 0.000 42.080 42.059 0.035 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502