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_I 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 55.280 55.300 -0.034 0.000 0.988 1 M CB 0.000 32.561 32.600 -0.066 0.000 1.302 2 Q N 2.937 122.742 119.800 0.007 0.000 2.330 2 Q HA 0.124 4.465 4.340 0.001 0.000 0.279 2 Q C -0.640 175.426 176.000 0.111 0.000 1.024 2 Q CA 0.092 55.926 55.803 0.052 0.000 0.900 2 Q CB 0.580 29.360 28.738 0.069 0.000 1.221 2 Q HN 0.759 nan 8.270 nan 0.000 0.396 3 N N 3.794 122.527 118.700 0.055 0.000 2.518 3 N HA -0.061 4.679 4.740 0.001 0.000 0.266 3 N C 0.996 176.446 175.510 -0.101 0.000 1.196 3 N CA 0.157 53.217 53.050 0.017 0.000 0.947 3 N CB 0.608 39.093 38.487 -0.002 0.000 1.098 3 N HN 0.843 nan 8.380 nan 0.000 0.450 4 I N 2.554 122.955 120.570 -0.281 0.000 2.399 4 I HA -0.315 3.856 4.170 0.001 0.000 0.254 4 I C 2.004 177.616 176.117 -0.841 0.000 1.146 4 I CA 1.511 62.271 61.300 -0.899 0.000 1.412 4 I CB -0.111 37.301 38.000 -0.979 0.000 1.076 4 I HN 0.741 nan 8.210 nan 0.000 0.432 5 T N -1.914 112.363 114.554 -0.463 0.000 2.977 5 T HA -0.161 4.189 4.350 0.001 0.000 0.271 5 T C 1.550 176.059 174.700 -0.317 0.000 1.105 5 T CA 0.799 62.708 62.100 -0.318 0.000 1.116 5 T CB -0.207 68.618 68.868 -0.072 0.000 0.878 5 T HN 0.366 nan 8.240 nan 0.000 0.509 6 Q N 1.876 121.496 119.800 -0.299 0.000 2.360 6 Q HA 0.242 4.583 4.340 0.001 0.000 0.202 6 Q C 1.190 177.020 176.000 -0.284 0.000 0.915 6 Q CA 0.108 55.782 55.803 -0.215 0.000 0.943 6 Q CB 0.187 28.867 28.738 -0.097 0.000 1.064 6 Q HN 0.817 nan 8.270 nan 0.000 0.511 7 S N 0.204 115.551 115.700 -0.587 0.000 2.596 7 S HA 0.047 4.517 4.470 0.001 0.000 0.260 7 S C 1.203 175.446 174.600 -0.595 0.000 1.336 7 S CA -0.656 57.093 58.200 -0.752 0.000 0.993 7 S CB 0.400 62.545 63.200 -1.757 0.000 0.923 7 S HN 0.567 nan 8.310 nan 0.000 0.567 8 W N 1.728 122.779 121.300 -0.415 0.000 2.388 8 W HA -0.135 4.525 4.660 0.001 0.000 0.294 8 W C 1.420 177.820 176.519 -0.198 0.000 1.212 8 W CA 1.004 58.234 57.345 -0.192 0.000 1.271 8 W CB -1.077 28.379 29.460 -0.007 0.000 1.126 8 W HN 0.804 nan 8.180 nan 0.000 0.535 9 F N 0.776 120.078 119.950 -1.080 0.000 2.234 9 F HA 0.051 4.579 4.527 0.001 0.000 0.296 9 F C 2.200 177.715 175.800 -0.476 0.000 1.089 9 F CA 0.899 58.258 58.000 -1.069 0.000 1.343 9 F CB -1.616 36.480 39.000 -1.507 0.000 1.040 9 F HN -0.252 nan 8.300 nan 0.000 0.498 10 V N 0.724 120.140 119.914 -0.830 0.000 2.358 10 V HA -0.206 3.914 4.120 0.001 0.000 0.246 10 V C 2.608 178.554 176.094 -0.246 0.000 1.047 10 V CA 1.705 63.760 62.300 -0.409 0.000 1.035 10 V CB -0.722 30.796 31.823 -0.508 0.000 0.658 10 V HN 0.343 nan 8.190 nan 0.000 0.452 11 Q N 0.360 120.004 119.800 -0.260 0.000 2.124 11 Q HA -0.143 4.197 4.340 0.001 0.000 0.202 11 Q C 2.403 178.372 176.000 -0.052 0.000 0.977 11 Q CA 1.929 57.658 55.803 -0.123 0.000 0.850 11 Q CB -0.840 27.845 28.738 -0.089 0.000 0.901 11 Q HN 0.679 nan 8.270 nan 0.000 0.429 12 G N 0.324 109.122 108.800 -0.003 0.000 2.408 12 G HA2 -0.196 3.764 3.960 0.001 0.000 0.217 12 G HA3 -0.196 3.764 3.960 0.001 0.000 0.217 12 G C 1.450 176.363 174.900 0.022 0.000 1.150 12 G CA 0.499 45.643 45.100 0.073 0.000 0.776 12 G HN 0.164 nan 8.290 nan 0.000 0.542 13 M N 0.286 119.878 119.600 -0.014 0.000 2.175 13 M HA 0.114 4.595 4.480 0.001 0.000 0.264 13 M C 2.616 178.869 176.300 -0.079 0.000 1.063 13 M CA 0.853 56.132 55.300 -0.034 0.000 1.119 13 M CB -0.818 31.768 32.600 -0.024 0.000 1.377 13 M HN 0.225 nan 8.290 nan 0.000 0.415 14 I N -0.020 120.508 120.570 -0.070 0.000 2.226 14 I HA -0.330 3.840 4.170 0.001 0.000 0.245 14 I C 2.626 178.703 176.117 -0.068 0.000 1.100 14 I CA 1.279 62.536 61.300 -0.071 0.000 1.374 14 I CB -0.456 37.510 38.000 -0.057 0.000 1.057 14 I HN 0.338 nan 8.210 nan 0.000 0.413 15 K N 1.275 121.637 120.400 -0.062 0.000 2.026 15 K HA -0.183 4.138 4.320 0.001 0.000 0.208 15 K C 2.221 178.750 176.600 -0.117 0.000 1.048 15 K CA 1.561 57.800 56.287 -0.081 0.000 0.929 15 K CB -0.097 32.357 32.500 -0.076 0.000 0.713 15 K HN 0.282 nan 8.250 nan 0.000 0.439 16 A N 0.772 123.536 122.820 -0.093 0.000 1.873 16 A HA -0.140 4.181 4.320 0.001 0.000 0.215 16 A C 2.204 179.798 177.584 0.016 0.000 1.186 16 A CA 2.253 54.258 52.037 -0.054 0.000 0.616 16 A CB -1.124 17.918 19.000 0.069 0.000 0.823 16 A HN 0.636 nan 8.150 nan 0.000 0.442 17 T N -3.004 111.459 114.554 -0.151 0.000 2.821 17 T HA -0.119 4.231 4.350 0.001 0.000 0.267 17 T C 1.801 176.538 174.700 0.062 0.000 1.046 17 T CA 1.984 63.881 62.100 -0.338 0.000 1.139 17 T CB -1.019 67.395 68.868 -0.756 0.000 0.871 17 T HN 0.322 nan 8.240 nan 0.000 0.454 18 T N 1.993 116.572 114.554 0.043 0.000 2.821 18 T HA -0.078 4.273 4.350 0.001 0.000 0.267 18 T C 1.671 176.472 174.700 0.169 0.000 1.046 18 T CA 1.403 63.592 62.100 0.148 0.000 1.139 18 T CB -0.526 68.380 68.868 0.063 0.000 0.871 18 T HN 0.392 nan 8.240 nan 0.000 0.454 19 D N 1.439 121.863 120.400 0.040 0.000 2.117 19 D HA 0.019 4.660 4.640 0.001 0.000 0.197 19 D C 2.360 178.729 176.300 0.115 0.000 0.987 19 D CA 1.180 55.160 54.000 -0.033 0.000 0.829 19 D CB -0.465 40.107 40.800 -0.380 0.000 0.961 19 D HN 0.402 nan 8.370 nan 0.000 0.460 20 A N 1.009 124.047 122.820 0.363 0.000 1.930 20 A HA -0.154 4.167 4.320 0.001 0.000 0.217 20 A C 2.119 179.818 177.584 0.190 0.000 1.175 20 A CA 1.140 53.380 52.037 0.340 0.000 0.627 20 A CB -1.131 18.301 19.000 0.720 0.000 0.815 20 A HN 0.515 nan 8.150 nan 0.000 0.443 21 W N 0.824 122.220 121.300 0.160 0.000 2.354 21 W HA -0.178 4.482 4.660 0.001 0.000 0.315 21 W C 1.452 177.953 176.519 -0.031 0.000 1.206 21 W CA 1.652 59.049 57.345 0.088 0.000 1.290 21 W CB -0.507 29.033 29.460 0.134 0.000 1.152 21 W HN 0.279 nan 8.180 nan 0.000 0.489 22 L N 1.307 122.363 121.223 -0.279 0.000 2.187 22 L HA -0.233 4.107 4.340 0.001 0.000 0.213 22 L C 2.585 179.172 176.870 -0.472 0.000 1.100 22 L CA 1.201 55.780 54.840 -0.435 0.000 0.765 22 L CB -0.787 41.174 42.059 -0.163 0.000 0.904 22 L HN -0.150 nan 8.230 nan 0.000 0.437 23 K N 0.253 120.327 120.400 -0.544 0.000 2.365 23 K HA 0.024 4.345 4.320 0.001 0.000 0.199 23 K C 1.321 177.547 176.600 -0.624 0.000 1.045 23 K CA 0.912 56.726 56.287 -0.788 0.000 0.962 23 K CB -0.176 31.232 32.500 -1.820 0.000 0.759 23 K HN 0.414 nan 8.250 nan 0.000 0.469 24 G N 0.624 109.121 108.800 -0.505 0.000 2.149 24 G HA2 -0.161 3.800 3.960 0.001 0.000 0.235 24 G HA3 -0.161 3.800 3.960 0.001 0.000 0.235 24 G C 0.101 175.032 174.900 0.053 0.000 1.018 24 G CA 0.062 44.989 45.100 -0.288 0.000 0.728 24 G HN 0.223 nan 8.290 nan 0.000 0.508 25 W N 0.468 121.711 121.300 -0.096 0.000 3.220 25 W HA 0.400 5.061 4.660 0.001 0.000 0.328 25 W C 0.316 176.738 176.519 -0.162 0.000 1.205 25 W CA -0.339 56.952 57.345 -0.090 0.000 1.773 25 W CB 0.321 29.724 29.460 -0.096 0.000 1.086 25 W HN 0.288 nan 8.180 nan 0.000 0.622 26 D N 1.632 122.072 120.400 0.066 0.000 2.849 26 D HA -0.017 4.624 4.640 0.001 0.000 0.314 26 D C 0.286 176.596 176.300 0.017 0.000 1.210 26 D CA 0.079 53.982 54.000 -0.162 0.000 0.756 26 D CB 0.974 41.556 40.800 -0.363 0.000 1.222 26 D HN 0.070 nan 8.370 nan 0.000 0.521 27 E N 0.972 121.189 120.200 0.028 0.000 2.436 27 E HA 0.028 4.379 4.350 0.001 0.000 0.262 27 E C 0.871 177.357 176.600 -0.191 0.000 1.063 27 E CA -0.040 56.394 56.400 0.056 0.000 0.944 27 E CB 1.767 31.495 29.700 0.047 0.000 0.950 27 E HN 0.251 nan 8.360 nan 0.000 0.444 28 R N 1.279 121.520 120.500 -0.432 0.000 3.707 28 R HA -0.309 4.032 4.340 0.001 0.000 0.504 28 R C 1.036 176.694 176.300 -1.070 0.000 0.241 28 R CA 2.487 57.961 56.100 -1.044 0.000 1.576 28 R CB -1.306 28.724 30.300 -0.448 0.000 0.924 28 R HN 0.960 nan 8.270 nan 0.000 0.597 29 N N 0.868 119.268 118.700 -0.500 0.000 2.238 29 N HA 0.094 4.834 4.740 0.001 0.000 0.222 29 N C 0.092 175.479 175.510 -0.204 0.000 1.133 29 N CA 0.560 53.502 53.050 -0.181 0.000 0.854 29 N CB 0.733 39.262 38.487 0.071 0.000 1.041 29 N HN 0.519 nan 8.380 nan 0.000 0.510 30 G N 0.040 108.640 108.800 -0.333 0.000 2.340 30 G HA2 0.434 4.394 3.960 0.001 0.000 0.245 30 G HA3 0.434 4.394 3.960 0.001 0.000 0.245 30 G C 0.583 174.923 174.900 -0.933 0.000 1.294 30 G CA 0.477 45.211 45.100 -0.611 0.000 0.896 30 G HN 0.571 nan 8.290 nan 0.000 0.522 31 G N 1.610 109.901 108.800 -0.849 0.000 2.662 31 G HA2 0.313 4.274 3.960 0.001 0.000 0.686 31 G HA3 0.313 4.274 3.960 0.001 0.000 0.686 31 G C -0.725 174.071 174.900 -0.174 0.000 1.271 31 G CA -0.251 44.397 45.100 -0.753 0.000 0.816 31 G HN 2.010 nan 8.290 nan 0.000 0.608 32 N N -1.246 117.546 118.700 0.154 0.000 2.815 32 N HA 0.696 5.437 4.740 0.001 0.000 0.253 32 N C -1.272 174.418 175.510 0.301 0.000 1.202 32 N CA -0.930 52.299 53.050 0.298 0.000 0.925 32 N CB 1.727 40.301 38.487 0.145 0.000 1.622 32 N HN 0.931 nan 8.380 nan 0.000 0.497 33 L N 0.567 121.885 121.223 0.158 0.000 2.431 33 L HA 0.837 5.177 4.340 0.001 0.000 0.266 33 L C -1.231 175.677 176.870 0.063 0.000 0.978 33 L CA -0.450 54.498 54.840 0.179 0.000 0.822 33 L CB 2.237 44.357 42.059 0.102 0.000 1.310 33 L HN 1.031 nan 8.230 nan 0.000 0.409 34 T N 1.687 116.383 114.554 0.237 0.000 2.952 34 T HA 0.592 4.942 4.350 0.001 0.000 0.305 34 T C -1.201 173.793 174.700 0.489 0.000 1.064 34 T CA -0.650 61.630 62.100 0.299 0.000 1.008 34 T CB 1.977 71.035 68.868 0.317 0.000 1.078 34 T HN 0.395 nan 8.240 nan 0.000 0.459 35 L N 2.019 123.479 121.223 0.394 0.000 2.381 35 L HA 0.690 5.031 4.340 0.001 0.000 0.274 35 L C -0.024 176.974 176.870 0.215 0.000 0.988 35 L CA -0.860 54.182 54.840 0.338 0.000 0.824 35 L CB 1.904 44.091 42.059 0.212 0.000 1.263 35 L HN 0.894 nan 8.230 nan 0.000 0.410 36 R N 4.295 124.838 120.500 0.072 0.000 2.491 36 R HA 0.607 4.947 4.340 0.001 0.000 0.283 36 R C -1.131 174.984 176.300 -0.308 0.000 1.072 36 R CA -0.116 55.682 56.100 -0.502 0.000 1.048 36 R CB 0.459 30.454 30.300 -0.509 0.000 0.983 36 R HN 0.834 nan 8.270 nan 0.000 0.450 37 L N 1.850 122.815 121.223 -0.430 0.000 2.211 37 L HA 0.521 4.861 4.340 0.001 0.000 0.259 37 L C -0.455 176.283 176.870 -0.219 0.000 1.031 37 L CA -1.207 53.480 54.840 -0.256 0.000 0.877 37 L CB 1.738 43.553 42.059 -0.408 0.000 1.457 37 L HN 0.620 nan 8.230 nan 0.000 0.466 38 D N -1.106 119.227 120.400 -0.111 0.000 2.392 38 D HA 0.170 4.811 4.640 0.001 0.000 0.246 38 D C 0.078 176.349 176.300 -0.047 0.000 1.013 38 D CA -0.472 53.490 54.000 -0.065 0.000 0.993 38 D CB 1.525 42.331 40.800 0.011 0.000 1.219 38 D HN 0.383 nan 8.370 nan 0.000 0.538 39 D N 0.415 120.808 120.400 -0.012 0.000 2.117 39 D HA -0.135 4.506 4.640 0.001 0.000 0.197 39 D C 1.708 178.053 176.300 0.076 0.000 0.987 39 D CA 1.111 55.132 54.000 0.036 0.000 0.829 39 D CB 0.050 40.876 40.800 0.044 0.000 0.961 39 D HN 0.420 nan 8.370 nan 0.000 0.460 40 A N 1.459 124.323 122.820 0.073 0.000 1.940 40 A HA -0.202 4.118 4.320 0.001 0.000 0.219 40 A C 1.818 179.503 177.584 0.169 0.000 1.176 40 A CA 1.627 53.725 52.037 0.102 0.000 0.631 40 A CB -0.333 18.718 19.000 0.084 0.000 0.814 40 A HN 0.070 nan 8.150 nan 0.000 0.446 41 D N 0.229 120.739 120.400 0.183 0.000 2.123 41 D HA -0.173 4.468 4.640 0.001 0.000 0.196 41 D C 1.802 178.278 176.300 0.294 0.000 0.992 41 D CA 1.964 56.135 54.000 0.285 0.000 0.833 41 D CB -0.347 40.492 40.800 0.064 0.000 0.954 41 D HN 0.774 nan 8.370 nan 0.000 0.455 42 I N -2.682 117.982 120.570 0.157 0.000 3.860 42 I HA 0.306 4.476 4.170 0.001 0.000 0.319 42 I C 2.129 178.481 176.117 0.391 0.000 1.279 42 I CA -0.021 61.478 61.300 0.331 0.000 1.220 42 I CB 0.106 38.232 38.000 0.211 0.000 1.027 42 I HN -0.227 nan 8.210 nan 0.000 0.428 43 A N 2.829 125.813 122.820 0.273 0.000 1.903 43 A HA -0.101 4.220 4.320 0.001 0.000 0.219 43 A C 0.269 177.890 177.584 0.062 0.000 1.191 43 A CA 2.069 54.228 52.037 0.203 0.000 0.638 43 A CB -2.083 16.971 19.000 0.092 0.000 0.823 43 A HN 0.427 nan 8.150 nan 0.000 0.451 44 P HA -0.092 nan 4.420 nan 0.000 0.225 44 P C 0.083 177.069 177.300 -0.523 0.000 1.148 44 P CA 0.908 63.770 63.100 -0.397 0.000 0.779 44 P CB -0.144 31.152 31.700 -0.672 0.000 0.780 45 Y N -2.978 117.280 120.300 -0.071 0.000 2.683 45 Y HA 0.134 4.684 4.550 0.001 0.000 0.297 45 Y C 1.715 177.177 175.900 -0.730 0.000 1.147 45 Y CA -0.222 57.714 58.100 -0.274 0.000 1.274 45 Y CB -0.756 37.594 38.460 -0.182 0.000 1.143 45 Y HN 0.033 nan 8.280 nan 0.000 0.527 46 H N -0.141 118.492 119.070 -0.729 0.000 2.422 46 H HA -0.161 4.395 4.556 0.001 0.000 0.298 46 H C 1.410 176.459 175.328 -0.465 0.000 1.098 46 H CA 1.770 57.307 56.048 -0.853 0.000 1.315 46 H CB -0.055 29.509 29.762 -0.330 0.000 1.382 46 H HN 0.313 nan 8.280 nan 0.000 0.523 47 D N -0.208 120.105 120.400 -0.146 0.000 2.228 47 D HA -0.122 4.519 4.640 0.001 0.000 0.203 47 D C 0.986 177.273 176.300 -0.021 0.000 0.988 47 D CA 1.099 55.069 54.000 -0.050 0.000 0.864 47 D CB -0.339 40.446 40.800 -0.025 0.000 0.928 47 D HN 0.532 nan 8.370 nan 0.000 0.469 48 N N -0.933 117.716 118.700 -0.086 0.000 2.280 48 N HA 0.027 4.767 4.740 0.001 0.000 0.192 48 N C -0.429 175.279 175.510 0.330 0.000 1.109 48 N CA -0.297 52.815 53.050 0.103 0.000 0.855 48 N CB 0.311 38.839 38.487 0.068 0.000 0.974 48 N HN -0.050 nan 8.380 nan 0.000 0.482 49 F N 1.774 121.757 119.950 0.055 0.000 2.504 49 F HA 0.137 4.665 4.527 0.001 0.000 0.369 49 F C 1.133 176.965 175.800 0.055 0.000 1.082 49 F CA -1.242 56.772 58.000 0.022 0.000 1.216 49 F CB -0.465 38.498 39.000 -0.062 0.000 1.108 49 F HN 0.057 nan 8.300 nan 0.000 0.554 50 H N 2.838 122.087 119.070 0.298 0.000 2.972 50 H HA -0.030 4.526 4.556 0.001 0.000 0.343 50 H C 1.202 176.618 175.328 0.146 0.000 1.054 50 H CA -0.063 56.086 56.048 0.168 0.000 1.412 50 H CB 0.858 30.680 29.762 0.101 0.000 1.385 50 H HN 0.451 nan 8.280 nan 0.000 0.600 51 Q N 1.750 121.703 119.800 0.255 0.000 2.084 51 Q HA -0.135 4.206 4.340 0.001 0.000 0.202 51 Q C 0.645 176.722 176.000 0.129 0.000 0.978 51 Q CA 1.251 57.152 55.803 0.163 0.000 0.844 51 Q CB -0.001 28.810 28.738 0.121 0.000 0.898 51 Q HN 0.672 nan 8.270 nan 0.000 0.426 52 Q N 0.494 120.367 119.800 0.121 0.000 2.647 52 Q HA 0.344 4.684 4.340 0.001 0.000 0.400 52 Q C -2.494 173.572 176.000 0.109 0.000 0.959 52 Q CA -2.354 53.502 55.803 0.089 0.000 1.079 52 Q CB -0.264 28.506 28.738 0.052 0.000 1.351 52 Q HN -0.063 nan 8.270 nan 0.000 0.411 53 P HA -0.082 nan 4.420 nan 0.000 0.257 53 P C -0.275 177.180 177.300 0.258 0.000 1.162 53 P CA 0.402 63.628 63.100 0.209 0.000 0.762 53 P CB 0.424 32.232 31.700 0.180 0.000 0.753 54 R N 2.382 122.978 120.500 0.161 0.000 2.570 54 R HA 0.115 4.456 4.340 0.001 0.000 0.277 54 R C -0.024 176.341 176.300 0.109 0.000 1.039 54 R CA 0.208 56.370 56.100 0.103 0.000 1.065 54 R CB 0.012 30.323 30.300 0.019 0.000 0.964 54 R HN 0.484 nan 8.270 nan 0.000 0.428 55 Y N 3.838 124.080 120.300 -0.096 0.000 2.352 55 Y HA 0.494 5.044 4.550 0.001 0.000 0.339 55 Y C -0.757 174.934 175.900 -0.347 0.000 0.992 55 Y CA -0.844 57.053 58.100 -0.338 0.000 1.100 55 Y CB 0.893 39.135 38.460 -0.363 0.000 1.192 55 Y HN 0.411 nan 8.280 nan 0.000 0.458 56 I N 8.860 128.649 120.570 -1.302 0.000 2.499 56 I HA 0.353 4.523 4.170 0.001 0.000 0.288 56 I C -2.504 172.841 176.117 -1.286 0.000 1.048 56 I CA -2.342 58.334 61.300 -1.041 0.000 1.062 56 I CB 2.447 39.964 38.000 -0.804 0.000 1.238 56 I HN 0.480 nan 8.210 nan 0.000 0.426 57 P HA 0.111 nan 4.420 nan 0.000 0.271 57 P C -0.701 176.445 177.300 -0.257 0.000 1.216 57 P CA -0.452 62.411 63.100 -0.395 0.000 0.776 57 P CB 1.118 32.752 31.700 -0.110 0.000 0.881 58 L N 2.813 123.970 121.223 -0.111 0.000 2.439 58 L HA 0.026 4.366 4.340 0.001 0.000 0.269 58 L C 2.064 178.952 176.870 0.029 0.000 1.179 58 L CA 0.740 55.606 54.840 0.044 0.000 0.828 58 L CB 0.057 42.196 42.059 0.134 0.000 1.106 58 L HN 0.530 nan 8.230 nan 0.000 0.467 59 S N 2.057 117.780 115.700 0.039 0.000 2.392 59 S HA -0.184 4.287 4.470 0.001 0.000 0.232 59 S C 0.452 175.068 174.600 0.026 0.000 1.041 59 S CA 1.274 59.487 58.200 0.021 0.000 1.026 59 S CB -0.349 62.863 63.200 0.019 0.000 0.845 59 S HN 0.740 nan 8.310 nan 0.000 0.465 60 Q N -0.133 119.695 119.800 0.047 0.000 2.386 60 Q HA 0.551 4.892 4.340 0.001 0.000 0.274 60 Q C -3.562 172.476 176.000 0.064 0.000 1.011 60 Q CA -2.246 53.584 55.803 0.045 0.000 0.867 60 Q CB 1.137 29.896 28.738 0.036 0.000 1.409 60 Q HN -0.030 nan 8.270 nan 0.000 0.395 61 P HA 0.010 nan 4.420 nan 0.000 0.264 61 P C -0.930 176.411 177.300 0.068 0.000 1.179 61 P CA 0.553 63.691 63.100 0.063 0.000 0.763 61 P CB 0.284 32.014 31.700 0.050 0.000 0.806 62 M N 4.554 124.198 119.600 0.074 0.000 2.850 62 M HA 0.169 4.649 4.480 0.001 0.000 0.288 62 M C -1.764 174.568 176.300 0.052 0.000 1.450 62 M CA -1.303 54.037 55.300 0.066 0.000 0.555 62 M CB 2.148 34.797 32.600 0.081 0.000 1.507 62 M HN 0.228 nan 8.290 nan 0.000 0.415 63 P HA -0.182 nan 4.420 nan 0.000 0.218 63 P C 1.283 178.603 177.300 0.034 0.000 1.146 63 P CA 1.054 64.179 63.100 0.041 0.000 0.813 63 P CB 0.298 32.020 31.700 0.037 0.000 0.778 64 L N -0.987 120.256 121.223 0.033 0.000 2.353 64 L HA -0.032 4.309 4.340 0.001 0.000 0.220 64 L C 1.961 178.844 176.870 0.022 0.000 1.133 64 L CA 1.483 56.341 54.840 0.029 0.000 0.798 64 L CB -0.805 41.275 42.059 0.036 0.000 0.922 64 L HN -0.131 nan 8.230 nan 0.000 0.445 65 L N -0.162 121.072 121.223 0.018 0.000 2.700 65 L HA 0.356 4.696 4.340 0.001 0.000 0.234 65 L C 1.056 177.933 176.870 0.011 0.000 1.156 65 L CA -0.240 54.602 54.840 0.003 0.000 0.946 65 L CB -0.536 41.496 42.059 -0.044 0.000 1.216 65 L HN 0.203 nan 8.230 nan 0.000 0.493 66 A N 0.557 123.392 122.820 0.025 0.000 2.565 66 A HA 0.030 4.351 4.320 0.001 0.000 0.237 66 A C 0.997 178.599 177.584 0.030 0.000 1.053 66 A CA 0.185 52.246 52.037 0.041 0.000 0.755 66 A CB -0.082 18.943 19.000 0.042 0.000 0.980 66 A HN 0.635 nan 8.150 nan 0.000 0.506 67 N N -0.220 118.511 118.700 0.052 0.000 2.753 67 N HA -0.140 4.600 4.740 0.001 0.000 0.251 67 N C -0.257 175.251 175.510 -0.004 0.000 1.097 67 N CA 1.761 54.834 53.050 0.039 0.000 0.786 67 N CB -1.672 36.833 38.487 0.029 0.000 1.137 67 N HN 0.737 nan 8.380 nan 0.000 0.566 68 T N 2.305 116.842 114.554 -0.028 0.000 2.767 68 T HA 0.397 4.748 4.350 0.001 0.000 0.288 68 T C -2.220 172.390 174.700 -0.150 0.000 0.963 68 T CA -0.979 61.029 62.100 -0.153 0.000 1.019 68 T CB 2.422 71.143 68.868 -0.246 0.000 0.923 68 T HN 0.018 nan 8.240 nan 0.000 0.468 69 P HA 0.596 nan 4.420 nan 0.000 0.286 69 P C -1.225 175.876 177.300 -0.332 0.000 1.261 69 P CA -0.597 62.407 63.100 -0.161 0.000 0.821 69 P CB 0.759 32.358 31.700 -0.168 0.000 1.013 70 F N 0.755 120.625 119.950 -0.134 0.000 2.613 70 F HA 0.533 5.060 4.527 0.001 0.000 0.314 70 F C 0.089 175.836 175.800 -0.089 0.000 1.075 70 F CA -1.017 56.915 58.000 -0.114 0.000 0.945 70 F CB 1.797 40.776 39.000 -0.036 0.000 1.310 70 F HN 0.139 nan 8.300 nan 0.000 0.467 71 I N 3.521 124.175 120.570 0.141 0.000 2.378 71 I HA 0.739 4.910 4.170 0.001 0.000 0.291 71 I C -1.299 174.893 176.117 0.126 0.000 0.992 71 I CA -0.756 60.612 61.300 0.114 0.000 1.154 71 I CB 1.000 39.054 38.000 0.090 0.000 1.315 71 I HN 0.484 nan 8.210 nan 0.000 0.448 72 V N 2.940 122.897 119.914 0.071 0.000 3.040 72 V HA 0.707 4.828 4.120 0.001 0.000 0.312 72 V C -0.034 176.046 176.094 -0.023 0.000 1.115 72 V CA -0.354 61.938 62.300 -0.013 0.000 0.998 72 V CB 1.541 33.288 31.823 -0.127 0.000 1.042 72 V HN 0.794 nan 8.190 nan 0.000 0.433 73 T N 0.609 115.135 114.554 -0.047 0.000 2.882 73 T HA 0.702 5.052 4.350 0.001 0.000 0.287 73 T C 0.521 175.213 174.700 -0.014 0.000 1.014 73 T CA 0.143 62.241 62.100 -0.003 0.000 1.049 73 T CB 1.057 69.969 68.868 0.073 0.000 1.001 73 T HN 1.597 nan 8.240 nan 0.000 0.525 74 G N 0.277 109.084 108.800 0.011 0.000 2.476 74 G HA2 0.439 4.399 3.960 0.001 0.000 0.286 74 G HA3 0.439 4.399 3.960 0.001 0.000 0.286 74 G C -0.124 174.797 174.900 0.035 0.000 1.177 74 G CA -0.794 44.306 45.100 0.000 0.000 0.870 74 G HN 0.875 nan 8.290 nan 0.000 0.528 75 S N -0.474 115.239 115.700 0.021 0.000 2.516 75 S HA 0.416 4.886 4.470 0.001 0.000 0.282 75 S C 1.595 176.238 174.600 0.071 0.000 1.286 75 S CA 1.011 59.239 58.200 0.046 0.000 1.066 75 S CB -0.002 63.216 63.200 0.029 0.000 0.884 75 S HN 2.162 nan 8.310 nan 0.000 0.491 76 G N 4.001 112.865 108.800 0.107 0.000 2.184 76 G HA2 -0.205 3.755 3.960 0.001 0.000 0.264 76 G HA3 -0.205 3.755 3.960 0.001 0.000 0.264 76 G C -0.026 175.008 174.900 0.222 0.000 0.975 76 G CA 0.262 45.451 45.100 0.148 0.000 0.642 76 G HN 0.647 nan 8.290 nan 0.000 0.536 77 K N 0.079 120.597 120.400 0.195 0.000 2.185 77 K HA 0.581 4.902 4.320 0.001 0.000 0.271 77 K C -0.003 176.854 176.600 0.429 0.000 1.013 77 K CA -0.835 55.591 56.287 0.231 0.000 0.943 77 K CB 0.417 32.991 32.500 0.123 0.000 0.998 77 K HN 0.028 nan 8.250 nan 0.000 0.468 78 F N 2.149 122.120 119.950 0.035 0.000 2.420 78 F HA 0.153 4.681 4.527 0.001 0.000 0.352 78 F C 1.508 177.393 175.800 0.142 0.000 1.108 78 F CA -1.236 56.786 58.000 0.038 0.000 1.162 78 F CB 0.028 38.979 39.000 -0.082 0.000 1.118 78 F HN 0.379 nan 8.300 nan 0.000 0.510 79 F N 1.558 121.549 119.950 0.067 0.000 2.154 79 F HA -0.196 4.332 4.527 0.001 0.000 0.301 79 F C 2.482 178.246 175.800 -0.060 0.000 1.087 79 F CA 1.271 59.299 58.000 0.047 0.000 1.274 79 F CB -0.498 38.576 39.000 0.123 0.000 1.009 79 F HN 0.462 nan 8.300 nan 0.000 0.485 80 R N 0.711 121.153 120.500 -0.097 0.000 2.193 80 R HA -0.143 4.197 4.340 0.001 0.000 0.229 80 R C 1.186 177.307 176.300 -0.299 0.000 1.110 80 R CA 1.125 56.845 56.100 -0.634 0.000 0.988 80 R CB -0.444 29.036 30.300 -1.367 0.000 0.871 80 R HN 0.265 nan 8.270 nan 0.000 0.458 81 N N -0.156 118.478 118.700 -0.110 0.000 2.353 81 N HA -0.024 4.716 4.740 0.001 0.000 0.185 81 N C 1.583 177.058 175.510 -0.058 0.000 1.098 81 N CA 0.228 53.222 53.050 -0.094 0.000 0.872 81 N CB 0.296 38.721 38.487 -0.103 0.000 0.970 81 N HN -0.024 nan 8.380 nan 0.000 0.467 82 V N 2.268 122.158 119.914 -0.039 0.000 2.332 82 V HA -0.274 3.847 4.120 0.001 0.000 0.248 82 V C 2.585 178.656 176.094 -0.039 0.000 1.055 82 V CA 1.899 64.174 62.300 -0.041 0.000 1.038 82 V CB -0.643 31.132 31.823 -0.081 0.000 0.651 82 V HN 0.492 nan 8.190 nan 0.000 0.450 83 Q N -0.685 119.088 119.800 -0.045 0.000 2.291 83 Q HA -0.165 4.175 4.340 0.001 0.000 0.205 83 Q C 2.019 178.001 176.000 -0.031 0.000 0.970 83 Q CA 1.428 57.211 55.803 -0.034 0.000 0.876 83 Q CB -0.285 28.438 28.738 -0.026 0.000 0.935 83 Q HN 0.458 nan 8.270 nan 0.000 0.455 84 L N 0.725 121.923 121.223 -0.042 0.000 2.209 84 L HA 0.138 4.479 4.340 0.001 0.000 0.207 84 L C 0.163 177.014 176.870 -0.031 0.000 1.094 84 L CA 1.251 56.067 54.840 -0.040 0.000 0.790 84 L CB 0.279 42.303 42.059 -0.059 0.000 0.932 84 L HN 0.262 nan 8.230 nan 0.000 0.447 85 D N -2.222 118.159 120.400 -0.030 0.000 2.826 85 D HA 0.136 4.777 4.640 0.001 0.000 0.239 85 D C -2.109 174.184 176.300 -0.012 0.000 1.329 85 D CA -1.111 52.875 54.000 -0.022 0.000 0.854 85 D CB 1.122 41.894 40.800 -0.047 0.000 1.494 85 D HN -0.129 nan 8.370 nan 0.000 0.540 86 P HA -0.125 nan 4.420 nan 0.000 0.215 86 P C 1.293 178.623 177.300 0.050 0.000 1.157 86 P CA 1.579 64.734 63.100 0.092 0.000 0.874 86 P CB 0.287 32.093 31.700 0.176 0.000 0.790 87 A N -0.349 122.456 122.820 -0.025 0.000 2.019 87 A HA -0.060 4.260 4.320 0.001 0.000 0.219 87 A C 2.256 179.641 177.584 -0.332 0.000 1.164 87 A CA 1.901 53.668 52.037 -0.450 0.000 0.644 87 A CB -1.443 17.337 19.000 -0.367 0.000 0.805 87 A HN 0.224 nan 8.150 nan 0.000 0.449 88 A N -0.718 122.003 122.820 -0.165 0.000 2.072 88 A HA -0.005 4.316 4.320 0.001 0.000 0.216 88 A C 1.718 179.235 177.584 -0.111 0.000 1.156 88 A CA 1.212 53.169 52.037 -0.133 0.000 0.701 88 A CB -0.172 18.769 19.000 -0.098 0.000 0.816 88 A HN 0.540 nan 8.150 nan 0.000 0.458 89 N N -1.244 117.403 118.700 -0.089 0.000 2.210 89 N HA 0.279 5.019 4.740 0.001 0.000 0.203 89 N C -0.067 175.425 175.510 -0.030 0.000 1.175 89 N CA 0.182 53.207 53.050 -0.041 0.000 0.894 89 N CB 0.733 39.211 38.487 -0.014 0.000 1.041 89 N HN 0.325 nan 8.380 nan 0.000 0.506 90 L N -0.463 120.733 121.223 -0.045 0.000 2.286 90 L HA 0.781 5.121 4.340 0.001 0.000 0.265 90 L C 0.167 177.011 176.870 -0.044 0.000 1.012 90 L CA -1.026 53.824 54.840 0.018 0.000 0.818 90 L CB 2.165 44.320 42.059 0.159 0.000 1.337 90 L HN -0.114 nan 8.230 nan 0.000 0.438 91 G N 0.406 109.248 108.800 0.069 0.000 2.733 91 G HA2 0.651 4.612 3.960 0.001 0.000 0.297 91 G HA3 0.651 4.612 3.960 0.001 0.000 0.297 91 G C -1.728 173.303 174.900 0.218 0.000 1.422 91 G CA -0.431 44.708 45.100 0.065 0.000 0.942 91 G HN 0.351 nan 8.290 nan 0.000 0.510 92 I N 1.460 122.216 120.570 0.310 0.000 2.339 92 I HA 0.462 4.632 4.170 0.001 0.000 0.290 92 I C 0.261 176.430 176.117 0.087 0.000 0.994 92 I CA -0.951 60.460 61.300 0.185 0.000 1.191 92 I CB 1.776 39.872 38.000 0.161 0.000 1.343 92 I HN 0.411 nan 8.210 nan 0.000 0.458 93 V N 3.367 123.323 119.914 0.070 0.000 2.815 93 V HA 0.646 4.767 4.120 0.001 0.000 0.314 93 V C -0.674 175.500 176.094 0.133 0.000 1.064 93 V CA -0.791 61.560 62.300 0.085 0.000 0.952 93 V CB 1.900 33.655 31.823 -0.115 0.000 1.020 93 V HN 0.732 nan 8.190 nan 0.000 0.439 94 K N 2.688 123.203 120.400 0.190 0.000 2.471 94 K HA 0.660 4.980 4.320 0.001 0.000 0.252 94 K C -1.276 175.480 176.600 0.261 0.000 0.938 94 K CA -0.689 55.702 56.287 0.173 0.000 0.796 94 K CB 2.272 34.830 32.500 0.096 0.000 1.161 94 K HN 0.760 nan 8.250 nan 0.000 0.425 95 V N 4.167 124.215 119.914 0.223 0.000 2.572 95 V HA -0.042 4.079 4.120 0.001 0.000 0.291 95 V C 0.370 176.584 176.094 0.200 0.000 1.039 95 V CA -0.368 62.065 62.300 0.222 0.000 1.055 95 V CB 0.591 32.493 31.823 0.131 0.000 0.969 95 V HN 0.892 nan 8.190 nan 0.000 0.482 96 D N 3.459 124.001 120.400 0.237 0.000 2.363 96 D HA 0.015 4.655 4.640 0.001 0.000 0.240 96 D C 1.398 177.786 176.300 0.148 0.000 1.236 96 D CA 0.193 54.333 54.000 0.234 0.000 0.927 96 D CB 0.449 41.426 40.800 0.294 0.000 1.150 96 D HN 0.513 nan 8.370 nan 0.000 0.458 97 S N -0.484 115.289 115.700 0.121 0.000 2.420 97 S HA -0.264 4.206 4.470 0.001 0.000 0.237 97 S C 0.695 175.336 174.600 0.069 0.000 1.023 97 S CA 1.297 59.545 58.200 0.080 0.000 0.991 97 S CB -0.696 62.542 63.200 0.065 0.000 0.792 97 S HN 0.733 nan 8.310 nan 0.000 0.488 98 D N -0.849 119.598 120.400 0.079 0.000 2.538 98 D HA 0.422 5.062 4.640 0.001 0.000 0.231 98 D C 1.029 177.373 176.300 0.073 0.000 1.229 98 D CA 0.042 54.081 54.000 0.065 0.000 0.828 98 D CB -0.313 40.519 40.800 0.053 0.000 1.035 98 D HN 0.368 nan 8.370 nan 0.000 0.495 99 G N -0.208 108.644 108.800 0.088 0.000 2.179 99 G HA2 -0.294 3.667 3.960 0.001 0.000 0.257 99 G HA3 -0.294 3.667 3.960 0.001 0.000 0.257 99 G C 1.073 176.035 174.900 0.103 0.000 1.010 99 G CA 0.350 45.505 45.100 0.090 0.000 0.736 99 G HN 0.768 nan 8.290 nan 0.000 0.513 100 A N -1.179 121.712 122.820 0.118 0.000 2.030 100 A HA 0.668 4.988 4.320 0.001 0.000 0.215 100 A C 1.615 179.263 177.584 0.106 0.000 1.164 100 A CA 1.742 53.849 52.037 0.117 0.000 0.697 100 A CB 0.185 19.263 19.000 0.130 0.000 0.827 100 A HN 2.112 nan 8.150 nan 0.000 0.457 101 G N -2.297 106.565 108.800 0.103 0.000 2.554 101 G HA2 0.514 4.474 3.960 0.001 0.000 0.306 101 G HA3 0.514 4.474 3.960 0.001 0.000 0.306 101 G C -1.255 173.594 174.900 -0.085 0.000 1.320 101 G CA -0.056 44.937 45.100 -0.179 0.000 0.800 101 G HN 0.797 nan 8.290 nan 0.000 0.481 102 Y N -1.827 118.243 120.300 -0.383 0.000 2.588 102 Y HA 0.822 5.372 4.550 0.001 0.000 0.343 102 Y C -0.923 174.791 175.900 -0.310 0.000 1.065 102 Y CA -1.406 56.598 58.100 -0.159 0.000 1.038 102 Y CB 1.156 39.621 38.460 0.008 0.000 1.297 102 Y HN 0.631 nan 8.280 nan 0.000 0.467 103 H N 1.704 120.923 119.070 0.249 0.000 2.458 103 H HA 0.533 5.089 4.556 0.001 0.000 0.330 103 H C -0.735 174.727 175.328 0.223 0.000 1.111 103 H CA -0.683 55.481 56.048 0.194 0.000 1.245 103 H CB 1.702 31.563 29.762 0.165 0.000 1.456 103 H HN 0.657 nan 8.280 nan 0.000 0.488 104 I N 4.920 125.668 120.570 0.298 0.000 2.278 104 I HA -0.029 4.142 4.170 0.001 0.000 0.296 104 I C 0.793 177.036 176.117 0.209 0.000 1.121 104 I CA 0.155 61.594 61.300 0.231 0.000 1.267 104 I CB 0.412 38.529 38.000 0.195 0.000 1.447 104 I HN 0.584 nan 8.210 nan 0.000 0.509 105 L N 5.147 126.407 121.223 0.063 0.000 2.156 105 L HA 0.014 4.354 4.340 0.001 0.000 0.208 105 L C 0.323 177.168 176.870 -0.042 0.000 1.095 105 L CA 0.956 55.697 54.840 -0.164 0.000 0.770 105 L CB -0.074 41.591 42.059 -0.656 0.000 0.914 105 L HN 0.612 nan 8.230 nan 0.000 0.439 106 W N -0.874 120.333 121.300 -0.156 0.000 3.213 106 W HA 0.480 5.140 4.660 0.001 0.000 0.318 106 W C 0.111 176.605 176.519 -0.043 0.000 1.248 106 W CA 0.224 57.446 57.345 -0.204 0.000 1.187 106 W CB 0.819 30.256 29.460 -0.039 0.000 1.403 106 W HN 0.134 nan 8.180 nan 0.000 0.556 107 G N 2.668 110.660 108.800 -1.347 0.000 2.642 107 G HA2 -0.029 3.932 3.960 0.001 0.000 0.231 107 G HA3 -0.029 3.932 3.960 0.001 0.000 0.231 107 G C -0.353 174.331 174.900 -0.359 0.000 1.338 107 G CA -0.237 44.137 45.100 -1.210 0.000 0.883 107 G HN 1.798 nan 8.290 nan 0.000 0.570 108 L N -0.425 120.611 121.223 -0.312 0.000 3.660 108 L HA -0.150 4.191 4.340 0.001 0.000 0.440 108 L C 1.988 178.788 176.870 -0.116 0.000 1.262 108 L CA 2.314 57.067 54.840 -0.144 0.000 0.837 108 L CB -2.846 39.170 42.059 -0.071 0.000 1.689 108 L HN 2.060 nan 8.230 nan 0.000 0.890 109 T N -3.716 110.750 114.554 -0.146 0.000 2.680 109 T HA 0.289 4.640 4.350 0.001 0.000 0.314 109 T C 1.189 175.837 174.700 -0.086 0.000 1.045 109 T CA 0.238 62.279 62.100 -0.098 0.000 1.025 109 T CB 0.674 69.486 68.868 -0.092 0.000 1.000 109 T HN 0.521 nan 8.240 nan 0.000 0.535 110 N N 1.005 119.660 118.700 -0.075 0.000 2.721 110 N HA -0.223 4.518 4.740 0.001 0.000 0.249 110 N C -0.101 175.372 175.510 -0.062 0.000 1.072 110 N CA 1.294 54.305 53.050 -0.064 0.000 0.710 110 N CB -1.533 36.919 38.487 -0.059 0.000 0.993 110 N HN 0.821 nan 8.380 nan 0.000 0.547 111 E N -4.281 115.875 120.200 -0.072 0.000 2.791 111 E HA -0.241 4.109 4.350 0.001 0.000 0.271 111 E C 0.250 176.822 176.600 -0.046 0.000 1.044 111 E CA 1.222 57.586 56.400 -0.060 0.000 0.814 111 E CB -2.016 27.655 29.700 -0.047 0.000 1.400 111 E HN 0.747 nan 8.360 nan 0.000 0.423 112 A N 0.404 123.194 122.820 -0.050 0.000 2.332 112 A HA 0.579 4.899 4.320 0.001 0.000 0.258 112 A C 0.788 178.357 177.584 -0.025 0.000 1.087 112 A CA 0.125 52.140 52.037 -0.037 0.000 0.802 112 A CB 0.867 19.838 19.000 -0.048 0.000 1.042 112 A HN 0.461 nan 8.150 nan 0.000 0.489 113 V N -2.215 117.692 119.914 -0.013 0.000 3.074 113 V HA 0.720 4.841 4.120 0.001 0.000 0.314 113 V C -2.974 173.109 176.094 -0.018 0.000 1.117 113 V CA -2.754 59.548 62.300 0.003 0.000 1.014 113 V CB 1.240 33.070 31.823 0.011 0.000 1.057 113 V HN 0.692 nan 8.190 nan 0.000 0.438 114 P HA 0.096 nan 4.420 nan 0.000 0.270 114 P C 0.252 177.494 177.300 -0.097 0.000 1.221 114 P CA 0.344 63.371 63.100 -0.123 0.000 0.788 114 P CB 0.094 31.634 31.700 -0.265 0.000 0.904 115 T N 0.294 114.777 114.554 -0.119 0.000 2.923 115 T HA -0.046 4.305 4.350 0.001 0.000 0.309 115 T C 1.453 176.128 174.700 -0.042 0.000 1.059 115 T CA 0.780 62.843 62.100 -0.060 0.000 1.133 115 T CB -0.195 68.615 68.868 -0.096 0.000 1.053 115 T HN 0.487 nan 8.240 nan 0.000 0.530 116 S N 2.815 118.530 115.700 0.024 0.000 2.547 116 S HA 0.003 4.473 4.470 0.001 0.000 0.235 116 S C 1.058 175.699 174.600 0.068 0.000 0.980 116 S CA 0.399 58.622 58.200 0.039 0.000 0.941 116 S CB -0.011 63.227 63.200 0.064 0.000 0.763 116 S HN 0.798 nan 8.310 nan 0.000 0.532 117 E N 0.661 120.929 120.200 0.113 0.000 2.394 117 E HA 0.225 4.575 4.350 0.001 0.000 0.191 117 E C 1.154 177.861 176.600 0.179 0.000 1.044 117 E CA -0.217 56.312 56.400 0.216 0.000 0.939 117 E CB 0.083 30.021 29.700 0.397 0.000 1.089 117 E HN 0.398 nan 8.360 nan 0.000 0.456 118 L N 1.882 123.085 121.223 -0.033 0.000 2.043 118 L HA -0.139 4.202 4.340 0.001 0.000 0.212 118 L C -0.919 175.858 176.870 -0.154 0.000 1.075 118 L CA 2.176 56.870 54.840 -0.244 0.000 0.752 118 L CB -1.129 40.665 42.059 -0.442 0.000 0.891 118 L HN 0.064 nan 8.230 nan 0.000 0.432 119 P HA -0.214 nan 4.420 nan 0.000 0.214 119 P C 1.593 178.927 177.300 0.058 0.000 1.163 119 P CA 2.251 65.361 63.100 0.016 0.000 0.889 119 P CB -0.220 31.484 31.700 0.006 0.000 0.790 120 A N -1.042 121.815 122.820 0.062 0.000 1.908 120 A HA -0.265 4.056 4.320 0.001 0.000 0.218 120 A C 2.230 179.827 177.584 0.022 0.000 1.181 120 A CA 1.597 53.628 52.037 -0.010 0.000 0.627 120 A CB -1.718 17.239 19.000 -0.070 0.000 0.818 120 A HN 0.249 nan 8.150 nan 0.000 0.445 121 H N -1.570 117.566 119.070 0.111 0.000 2.256 121 H HA -0.079 4.478 4.556 0.001 0.000 0.299 121 H C 2.125 177.668 175.328 0.358 0.000 1.071 121 H CA 1.962 58.125 56.048 0.191 0.000 1.280 121 H CB -0.502 29.323 29.762 0.106 0.000 1.370 121 H HN 0.638 nan 8.280 nan 0.000 0.490 122 F N 0.839 120.894 119.950 0.174 0.000 2.134 122 F HA -0.199 4.329 4.527 0.001 0.000 0.299 122 F C 2.722 178.587 175.800 0.108 0.000 1.097 122 F CA 0.151 58.200 58.000 0.082 0.000 1.264 122 F CB -0.164 38.796 39.000 -0.068 0.000 1.001 122 F HN 0.029 nan 8.300 nan 0.000 0.479 123 L N -0.535 120.835 121.223 0.245 0.000 2.042 123 L HA -0.256 4.085 4.340 0.001 0.000 0.210 123 L C 2.457 179.390 176.870 0.105 0.000 1.076 123 L CA 1.292 56.212 54.840 0.133 0.000 0.749 123 L CB -0.781 41.316 42.059 0.063 0.000 0.893 123 L HN 0.025 nan 8.230 nan 0.000 0.432 124 S N -1.790 113.953 115.700 0.072 0.000 2.383 124 S HA -0.158 4.312 4.470 0.001 0.000 0.227 124 S C 1.891 176.522 174.600 0.053 0.000 1.026 124 S CA 0.651 58.858 58.200 0.012 0.000 0.981 124 S CB -0.424 62.730 63.200 -0.076 0.000 0.818 124 S HN 0.427 nan 8.310 nan 0.000 0.472 125 H N 0.192 119.355 119.070 0.156 0.000 2.319 125 H HA -0.138 4.419 4.556 0.001 0.000 0.299 125 H C 2.681 178.086 175.328 0.128 0.000 1.092 125 H CA 1.522 57.681 56.048 0.185 0.000 1.302 125 H CB -0.778 29.157 29.762 0.290 0.000 1.373 125 H HN 0.452 nan 8.280 nan 0.000 0.497 126 C N 1.519 120.968 119.300 0.249 0.000 2.401 126 C HA -0.123 4.337 4.460 0.001 0.000 0.276 126 C C 2.669 177.718 174.990 0.098 0.000 1.233 126 C CA 1.134 60.239 59.018 0.145 0.000 1.753 126 C CB -0.596 27.218 27.740 0.123 0.000 2.029 126 C HN 0.517 nan 8.230 nan 0.000 0.478 127 E N 0.172 120.418 120.200 0.077 0.000 2.107 127 E HA -0.071 4.280 4.350 0.001 0.000 0.191 127 E C 2.376 179.004 176.600 0.046 0.000 0.982 127 E CA 0.700 57.128 56.400 0.046 0.000 0.809 127 E CB -0.463 29.251 29.700 0.023 0.000 0.756 127 E HN 0.602 nan 8.360 nan 0.000 0.459 128 R N 0.620 121.154 120.500 0.057 0.000 2.115 128 R HA 0.017 4.357 4.340 0.001 0.000 0.230 128 R C 2.432 178.775 176.300 0.072 0.000 1.111 128 R CA 0.429 56.562 56.100 0.056 0.000 0.976 128 R CB -0.677 29.651 30.300 0.047 0.000 0.870 128 R HN 0.277 nan 8.270 nan 0.000 0.445 129 I N 0.921 121.547 120.570 0.093 0.000 2.179 129 I HA -0.293 3.878 4.170 0.001 0.000 0.242 129 I C 2.201 178.351 176.117 0.054 0.000 1.088 129 I CA 1.490 62.839 61.300 0.081 0.000 1.357 129 I CB -0.181 37.871 38.000 0.087 0.000 1.051 129 I HN 0.126 nan 8.210 nan 0.000 0.409 130 K N 0.763 121.192 120.400 0.048 0.000 2.025 130 K HA -0.097 4.224 4.320 0.001 0.000 0.207 130 K C 2.172 178.789 176.600 0.028 0.000 1.049 130 K CA 1.494 57.801 56.287 0.034 0.000 0.933 130 K CB -0.266 32.251 32.500 0.028 0.000 0.714 130 K HN 0.283 nan 8.250 nan 0.000 0.438 131 A N 0.987 123.824 122.820 0.028 0.000 2.121 131 A HA -0.092 4.228 4.320 0.001 0.000 0.218 131 A C 1.851 179.451 177.584 0.028 0.000 1.154 131 A CA 1.776 53.826 52.037 0.021 0.000 0.679 131 A CB -0.402 18.607 19.000 0.015 0.000 0.795 131 A HN 0.459 nan 8.150 nan 0.000 0.458 132 T N -4.791 109.785 114.554 0.036 0.000 3.091 132 T HA 0.163 4.514 4.350 0.001 0.000 0.277 132 T C 0.175 174.897 174.700 0.037 0.000 0.996 132 T CA 0.189 62.313 62.100 0.039 0.000 0.897 132 T CB -0.382 68.515 68.868 0.049 0.000 1.109 132 T HN 0.404 nan 8.240 nan 0.000 0.534 133 N N 1.772 120.491 118.700 0.033 0.000 2.727 133 N HA -0.187 4.554 4.740 0.001 0.000 0.251 133 N C 1.124 176.653 175.510 0.031 0.000 1.040 133 N CA 0.971 54.038 53.050 0.029 0.000 0.712 133 N CB -1.741 36.760 38.487 0.023 0.000 0.912 133 N HN 1.104 nan 8.380 nan 0.000 0.545 134 G N -0.736 108.088 108.800 0.039 0.000 2.168 134 G HA2 -0.418 3.542 3.960 0.001 0.000 0.263 134 G HA3 -0.418 3.542 3.960 0.001 0.000 0.263 134 G C 1.016 175.945 174.900 0.048 0.000 0.977 134 G CA 1.153 46.278 45.100 0.042 0.000 0.659 134 G HN 0.557 nan 8.290 nan 0.000 0.533 135 K N -0.165 120.265 120.400 0.050 0.000 2.155 135 K HA 0.047 4.367 4.320 0.001 0.000 0.203 135 K C 0.571 177.215 176.600 0.073 0.000 1.052 135 K CA 0.865 57.184 56.287 0.053 0.000 0.948 135 K CB 0.009 32.537 32.500 0.047 0.000 0.728 135 K HN 0.387 nan 8.250 nan 0.000 0.448 136 D N 0.200 120.653 120.400 0.087 0.000 2.350 136 D HA 0.104 4.745 4.640 0.001 0.000 0.249 136 D C 0.579 176.977 176.300 0.162 0.000 1.119 136 D CA 0.247 54.315 54.000 0.113 0.000 0.886 136 D CB 1.042 41.903 40.800 0.101 0.000 1.195 136 D HN 0.029 nan 8.370 nan 0.000 0.437 137 R N 0.479 121.097 120.500 0.197 0.000 2.541 137 R HA 0.232 4.573 4.340 0.001 0.000 0.332 137 R C -0.578 175.969 176.300 0.411 0.000 0.951 137 R CA -0.172 56.084 56.100 0.261 0.000 1.136 137 R CB 1.018 31.423 30.300 0.174 0.000 1.449 137 R HN 0.123 nan 8.270 nan 0.000 0.531 138 V N 2.338 122.448 119.914 0.327 0.000 2.735 138 V HA 0.457 4.577 4.120 0.001 0.000 0.310 138 V C -0.735 175.438 176.094 0.132 0.000 1.061 138 V CA -0.823 61.674 62.300 0.329 0.000 0.913 138 V CB 2.865 34.832 31.823 0.241 0.000 1.005 138 V HN 0.042 nan 8.190 nan 0.000 0.428 139 I N 4.687 125.338 120.570 0.136 0.000 2.439 139 I HA 0.499 4.669 4.170 0.001 0.000 0.285 139 I C -0.416 175.783 176.117 0.137 0.000 1.021 139 I CA -0.280 61.014 61.300 -0.010 0.000 1.091 139 I CB 1.622 39.498 38.000 -0.207 0.000 1.242 139 I HN 0.666 nan 8.210 nan 0.000 0.439 140 M N 6.754 126.359 119.600 0.008 0.000 2.311 140 M HA 0.427 4.908 4.480 0.001 0.000 0.325 140 M C -1.566 174.560 176.300 -0.290 0.000 1.061 140 M CA -0.472 54.836 55.300 0.013 0.000 0.957 140 M CB 1.930 34.568 32.600 0.064 0.000 1.646 140 M HN 0.634 nan 8.290 nan 0.000 0.434 141 H N 4.795 123.593 119.070 -0.453 0.000 2.529 141 H HA 0.726 5.283 4.556 0.001 0.000 0.348 141 H C -1.501 173.569 175.328 -0.429 0.000 1.079 141 H CA -0.652 54.856 56.048 -0.899 0.000 1.198 141 H CB 1.352 30.230 29.762 -1.473 0.000 1.521 141 H HN 0.961 nan 8.280 nan 0.000 0.514 142 C N 2.988 121.746 119.300 -0.903 0.000 3.318 142 C HA 0.438 4.899 4.460 0.001 0.000 0.322 142 C C -0.510 174.202 174.990 -0.464 0.000 1.398 142 C CA -0.934 57.654 59.018 -0.718 0.000 1.339 142 C CB 1.076 28.661 27.740 -0.258 0.000 1.668 142 C HN 1.036 nan 8.230 nan 0.000 0.462 143 H N 1.188 120.036 119.070 -0.371 0.000 2.588 143 H HA 0.478 5.034 4.556 0.001 0.000 0.223 143 H C 0.862 176.071 175.328 -0.199 0.000 1.804 143 H CA 0.054 55.992 56.048 -0.183 0.000 1.269 143 H CB 0.291 30.012 29.762 -0.070 0.000 1.670 143 H HN 0.919 nan 8.280 nan 0.000 0.539 144 A N 1.791 124.415 122.820 -0.326 0.000 2.505 144 A HA -0.019 4.301 4.320 0.001 0.000 0.271 144 A C 1.569 179.017 177.584 -0.227 0.000 1.112 144 A CA -0.148 51.493 52.037 -0.660 0.000 0.781 144 A CB -0.064 18.413 19.000 -0.872 0.000 1.059 144 A HN 0.634 nan 8.150 nan 0.000 0.508 145 T N 2.681 117.210 114.554 -0.042 0.000 2.597 145 T HA -0.206 4.144 4.350 0.001 0.000 0.267 145 T C 1.777 176.517 174.700 0.067 0.000 1.053 145 T CA 2.074 64.218 62.100 0.073 0.000 1.165 145 T CB -0.309 68.645 68.868 0.144 0.000 0.863 145 T HN 0.779 nan 8.240 nan 0.000 0.427 146 N N 0.827 119.561 118.700 0.057 0.000 2.216 146 N HA 0.004 4.744 4.740 0.001 0.000 0.183 146 N C 1.796 177.366 175.510 0.100 0.000 1.017 146 N CA 0.624 53.723 53.050 0.082 0.000 0.861 146 N CB -0.354 38.179 38.487 0.077 0.000 0.986 146 N HN 0.140 nan 8.380 nan 0.000 0.428 147 L N 1.835 123.080 121.223 0.036 0.000 2.042 147 L HA -0.058 4.283 4.340 0.001 0.000 0.210 147 L C 2.208 179.150 176.870 0.120 0.000 1.076 147 L CA 1.102 55.981 54.840 0.065 0.000 0.749 147 L CB -0.978 41.026 42.059 -0.091 0.000 0.893 147 L HN 0.120 nan 8.230 nan 0.000 0.432 148 I N -1.002 119.632 120.570 0.106 0.000 2.179 148 I HA -0.301 3.870 4.170 0.001 0.000 0.242 148 I C 2.567 178.916 176.117 0.387 0.000 1.088 148 I CA 1.180 62.607 61.300 0.211 0.000 1.357 148 I CB -0.495 37.630 38.000 0.209 0.000 1.051 148 I HN 0.211 nan 8.210 nan 0.000 0.409 149 A N 0.972 123.976 122.820 0.307 0.000 1.908 149 A HA -0.179 4.141 4.320 0.001 0.000 0.218 149 A C 2.303 180.116 177.584 0.382 0.000 1.181 149 A CA 1.481 53.707 52.037 0.315 0.000 0.627 149 A CB -0.945 18.150 19.000 0.159 0.000 0.818 149 A HN 0.401 nan 8.150 nan 0.000 0.445 150 L N 0.149 121.558 121.223 0.310 0.000 2.131 150 L HA -0.161 4.180 4.340 0.001 0.000 0.210 150 L C 2.799 179.885 176.870 0.360 0.000 1.092 150 L CA 1.710 56.718 54.840 0.280 0.000 0.759 150 L CB -0.963 41.237 42.059 0.236 0.000 0.903 150 L HN 0.679 nan 8.230 nan 0.000 0.435 151 T N -4.069 110.728 114.554 0.406 0.000 3.098 151 T HA -0.181 4.169 4.350 0.001 0.000 0.266 151 T C 1.189 175.987 174.700 0.163 0.000 1.145 151 T CA 0.833 63.066 62.100 0.221 0.000 1.092 151 T CB -0.409 68.367 68.868 -0.154 0.000 0.908 151 T HN 0.309 nan 8.240 nan 0.000 0.526 152 Y N -0.567 119.923 120.300 0.317 0.000 2.457 152 Y HA 0.548 5.098 4.550 0.001 0.000 0.263 152 Y C 1.934 177.920 175.900 0.144 0.000 1.164 152 Y CA -0.525 57.758 58.100 0.305 0.000 1.274 152 Y CB 0.630 39.202 38.460 0.187 0.000 1.097 152 Y HN 0.178 nan 8.280 nan 0.000 0.523 153 V N -1.250 118.793 119.914 0.214 0.000 3.294 153 V HA 0.178 4.298 4.120 0.001 0.000 0.255 153 V C 0.230 176.285 176.094 -0.065 0.000 1.528 153 V CA 0.059 62.393 62.300 0.056 0.000 1.086 153 V CB 0.683 32.533 31.823 0.045 0.000 0.906 153 V HN -0.027 nan 8.190 nan 0.000 0.433 154 L N 0.531 121.705 121.223 -0.081 0.000 2.358 154 L HA 0.474 4.814 4.340 0.001 0.000 0.268 154 L C 0.404 177.249 176.870 -0.043 0.000 1.032 154 L CA -0.333 54.394 54.840 -0.187 0.000 0.805 154 L CB 1.216 42.984 42.059 -0.485 0.000 1.253 154 L HN 0.135 nan 8.230 nan 0.000 0.452 155 E N 1.107 121.276 120.200 -0.052 0.000 2.366 155 E HA -0.028 4.323 4.350 0.001 0.000 0.266 155 E C -0.375 176.293 176.600 0.113 0.000 1.015 155 E CA -0.014 56.397 56.400 0.018 0.000 0.906 155 E CB 0.292 29.988 29.700 -0.006 0.000 0.979 155 E HN 0.455 nan 8.360 nan 0.000 0.443 156 N N 4.527 123.289 118.700 0.103 0.000 2.892 156 N HA -0.008 4.732 4.740 0.001 0.000 0.300 156 N C -1.184 174.351 175.510 0.041 0.000 1.211 156 N CA -0.000 53.106 53.050 0.095 0.000 1.158 156 N CB 0.197 38.665 38.487 -0.031 0.000 1.455 156 N HN 0.370 nan 8.380 nan 0.000 0.524 157 D N -0.909 119.543 120.400 0.087 0.000 2.787 157 D HA 0.194 4.834 4.640 0.001 0.000 0.246 157 D C 0.862 177.169 176.300 0.011 0.000 1.150 157 D CA -0.625 53.388 54.000 0.022 0.000 0.864 157 D CB 1.364 42.175 40.800 0.019 0.000 1.481 157 D HN -0.096 nan 8.370 nan 0.000 0.509 158 T N 2.017 116.537 114.554 -0.057 0.000 2.653 158 T HA -0.213 4.137 4.350 0.001 0.000 0.268 158 T C 1.808 176.451 174.700 -0.094 0.000 1.035 158 T CA 1.915 63.944 62.100 -0.119 0.000 1.154 158 T CB -0.282 68.501 68.868 -0.142 0.000 0.862 158 T HN 0.577 nan 8.240 nan 0.000 0.441 159 A N 0.878 123.663 122.820 -0.058 0.000 1.898 159 A HA -0.012 4.309 4.320 0.001 0.000 0.216 159 A C 2.662 180.196 177.584 -0.083 0.000 1.181 159 A CA 1.725 53.717 52.037 -0.076 0.000 0.620 159 A CB -0.969 18.011 19.000 -0.032 0.000 0.819 159 A HN 0.464 nan 8.150 nan 0.000 0.442 160 V N -2.586 117.309 119.914 -0.032 0.000 2.453 160 V HA -0.101 4.020 4.120 0.001 0.000 0.247 160 V C 2.114 178.178 176.094 -0.050 0.000 1.048 160 V CA 2.058 64.333 62.300 -0.042 0.000 1.049 160 V CB -0.753 31.047 31.823 -0.039 0.000 0.672 160 V HN 0.363 nan 8.190 nan 0.000 0.457 161 F N 2.022 121.897 119.950 -0.124 0.000 2.102 161 F HA -0.072 4.455 4.527 0.001 0.000 0.298 161 F C 2.606 178.295 175.800 -0.186 0.000 1.105 161 F CA 2.471 60.397 58.000 -0.124 0.000 1.239 161 F CB -0.744 38.173 39.000 -0.137 0.000 0.991 161 F HN 0.170 nan 8.300 nan 0.000 0.474 162 T N -0.326 114.179 114.554 -0.081 0.000 2.684 162 T HA -0.275 4.076 4.350 0.001 0.000 0.267 162 T C 1.969 176.312 174.700 -0.596 0.000 1.036 162 T CA 1.812 63.677 62.100 -0.392 0.000 1.148 162 T CB -0.323 68.165 68.868 -0.633 0.000 0.863 162 T HN 0.131 nan 8.240 nan 0.000 0.436 163 R N 0.931 121.185 120.500 -0.411 0.000 2.081 163 R HA -0.063 4.277 4.340 0.001 0.000 0.235 163 R C 2.416 178.708 176.300 -0.013 0.000 1.131 163 R CA 1.336 57.318 56.100 -0.197 0.000 0.960 163 R CB -0.411 29.869 30.300 -0.033 0.000 0.856 163 R HN 0.175 nan 8.270 nan 0.000 0.436 164 Q N 0.563 120.340 119.800 -0.038 0.000 2.050 164 Q HA -0.086 4.254 4.340 0.001 0.000 0.202 164 Q C 2.229 178.271 176.000 0.070 0.000 0.980 164 Q CA 1.735 57.544 55.803 0.011 0.000 0.840 164 Q CB -0.335 28.363 28.738 -0.066 0.000 0.898 164 Q HN 0.431 nan 8.270 nan 0.000 0.424 165 L N -1.266 120.015 121.223 0.097 0.000 2.083 165 L HA -0.188 4.152 4.340 0.001 0.000 0.209 165 L C 2.215 179.281 176.870 0.328 0.000 1.083 165 L CA 0.828 55.812 54.840 0.239 0.000 0.752 165 L CB -0.514 41.763 42.059 0.363 0.000 0.899 165 L HN 0.289 nan 8.230 nan 0.000 0.433 166 W N 0.889 122.261 121.300 0.121 0.000 2.374 166 W HA -0.143 4.518 4.660 0.001 0.000 0.288 166 W C 2.479 178.983 176.519 -0.026 0.000 1.218 166 W CA 0.859 58.189 57.345 -0.025 0.000 1.245 166 W CB -0.604 28.839 29.460 -0.028 0.000 1.126 166 W HN 0.280 nan 8.180 nan 0.000 0.545 167 E N -1.275 119.066 120.200 0.235 0.000 2.216 167 E HA -0.043 4.308 4.350 0.001 0.000 0.192 167 E C 2.324 178.966 176.600 0.069 0.000 0.988 167 E CA 0.929 57.405 56.400 0.126 0.000 0.834 167 E CB -0.543 29.216 29.700 0.099 0.000 0.772 167 E HN 0.176 nan 8.360 nan 0.000 0.479 168 G N 0.050 108.895 108.800 0.075 0.000 2.848 168 G HA2 -0.040 3.920 3.960 0.001 0.000 0.208 168 G HA3 -0.040 3.920 3.960 0.001 0.000 0.208 168 G C 0.209 175.131 174.900 0.037 0.000 1.152 168 G CA 0.095 45.215 45.100 0.032 0.000 0.789 168 G HN 0.009 nan 8.290 nan 0.000 0.531 169 S N -1.936 113.790 115.700 0.042 0.000 2.582 169 S HA 0.223 4.694 4.470 0.001 0.000 0.296 169 S C 0.869 175.455 174.600 -0.024 0.000 1.118 169 S CA -0.519 57.691 58.200 0.016 0.000 0.947 169 S CB 0.927 64.149 63.200 0.036 0.000 1.131 169 S HN 0.085 nan 8.310 nan 0.000 0.453 170 T N 2.487 117.016 114.554 -0.042 0.000 2.680 170 T HA -0.234 4.116 4.350 0.001 0.000 0.268 170 T C 1.865 176.466 174.700 -0.165 0.000 1.033 170 T CA 2.162 64.210 62.100 -0.085 0.000 1.152 170 T CB -0.288 68.540 68.868 -0.068 0.000 0.859 170 T HN 0.855 nan 8.240 nan 0.000 0.452 171 E N 0.397 120.497 120.200 -0.166 0.000 2.338 171 E HA -0.095 4.255 4.350 0.001 0.000 0.197 171 E C 2.132 178.539 176.600 -0.322 0.000 1.007 171 E CA 0.925 57.174 56.400 -0.252 0.000 0.849 171 E CB -0.811 28.793 29.700 -0.161 0.000 0.774 171 E HN 0.504 nan 8.360 nan 0.000 0.506 172 C N 1.347 120.461 119.300 -0.310 0.000 2.413 172 C HA -0.129 4.332 4.460 0.001 0.000 0.276 172 C C 2.486 176.959 174.990 -0.862 0.000 1.248 172 C CA 0.512 59.170 59.018 -0.601 0.000 1.742 172 C CB -1.098 26.426 27.740 -0.361 0.000 2.017 172 C HN 0.548 nan 8.230 nan 0.000 0.481 173 L N 1.226 121.992 121.223 -0.763 0.000 2.042 173 L HA -0.102 4.238 4.340 0.001 0.000 0.210 173 L C 2.432 178.942 176.870 -0.599 0.000 1.076 173 L CA 2.104 56.306 54.840 -1.063 0.000 0.749 173 L CB -1.164 40.273 42.059 -1.036 0.000 0.893 173 L HN 0.252 nan 8.230 nan 0.000 0.432 174 V N -0.879 118.738 119.914 -0.495 0.000 2.427 174 V HA -0.201 3.919 4.120 0.001 0.000 0.248 174 V C 2.681 178.636 176.094 -0.231 0.000 1.051 174 V CA 1.335 63.412 62.300 -0.373 0.000 1.048 174 V CB -0.395 31.082 31.823 -0.577 0.000 0.666 174 V HN 0.276 nan 8.190 nan 0.000 0.456 175 V N -0.071 119.698 119.914 -0.242 0.000 2.407 175 V HA -0.045 4.075 4.120 0.001 0.000 0.245 175 V C 1.082 177.248 176.094 0.120 0.000 1.041 175 V CA 1.531 63.804 62.300 -0.045 0.000 1.040 175 V CB -0.470 31.369 31.823 0.026 0.000 0.671 175 V HN 0.718 nan 8.190 nan 0.000 0.455 176 F N -0.990 119.023 119.950 0.105 0.000 2.622 176 F HA 0.543 5.070 4.527 0.001 0.000 0.338 176 F C -1.897 174.097 175.800 0.323 0.000 1.334 176 F CA -2.662 55.451 58.000 0.188 0.000 1.179 176 F CB 0.112 39.224 39.000 0.187 0.000 1.471 176 F HN -0.051 nan 8.300 nan 0.000 0.576 177 P HA -0.142 nan 4.420 nan 0.000 0.220 177 P C 0.418 177.978 177.300 0.434 0.000 1.148 177 P CA 1.297 64.518 63.100 0.202 0.000 0.803 177 P CB 0.375 32.095 31.700 0.034 0.000 0.782 178 D N -0.359 120.269 120.400 0.381 0.000 2.349 178 D HA 0.155 4.796 4.640 0.001 0.000 0.224 178 D C 1.448 178.045 176.300 0.494 0.000 1.029 178 D CA 0.898 55.112 54.000 0.356 0.000 0.879 178 D CB -0.105 40.824 40.800 0.215 0.000 0.906 178 D HN 0.178 nan 8.370 nan 0.000 0.528 179 G N 0.521 109.656 108.800 0.559 0.000 2.750 179 G HA2 -0.218 3.742 3.960 0.001 0.000 0.228 179 G HA3 -0.218 3.742 3.960 0.001 0.000 0.228 179 G C -0.385 174.575 174.900 0.100 0.000 1.367 179 G CA -0.213 45.087 45.100 0.334 0.000 0.871 179 G HN 0.563 nan 8.290 nan 0.000 0.560 180 V N 0.255 120.043 119.914 -0.211 0.000 2.487 180 V HA 0.859 4.980 4.120 0.001 0.000 0.298 180 V C 0.740 176.470 176.094 -0.606 0.000 1.028 180 V CA 0.706 62.778 62.300 -0.380 0.000 0.860 180 V CB 1.327 32.917 31.823 -0.387 0.000 0.991 180 V HN 2.308 nan 8.190 nan 0.000 0.427 181 G N 6.661 115.012 108.800 -0.748 0.000 2.415 181 G HA2 0.590 4.550 3.960 0.001 0.000 0.269 181 G HA3 0.590 4.550 3.960 0.001 0.000 0.269 181 G C -0.542 174.144 174.900 -0.356 0.000 1.209 181 G CA -0.625 44.097 45.100 -0.630 0.000 0.835 181 G HN 0.791 nan 8.290 nan 0.000 0.534 182 I N 1.825 122.224 120.570 -0.285 0.000 2.433 182 I HA 0.383 4.554 4.170 0.001 0.000 0.292 182 I C 0.107 176.118 176.117 -0.177 0.000 1.001 182 I CA -0.690 60.449 61.300 -0.267 0.000 1.119 182 I CB 1.325 39.150 38.000 -0.292 0.000 1.289 182 I HN 0.227 nan 8.210 nan 0.000 0.438 183 L N 6.405 127.531 121.223 -0.162 0.000 2.416 183 L HA 0.504 4.844 4.340 0.001 0.000 0.262 183 L C -1.972 174.792 176.870 -0.176 0.000 1.093 183 L CA -1.658 53.082 54.840 -0.166 0.000 0.801 183 L CB 1.277 43.202 42.059 -0.222 0.000 1.191 183 L HN 0.365 nan 8.230 nan 0.000 0.459 184 P HA -0.065 nan 4.420 nan 0.000 0.274 184 P C -0.979 176.256 177.300 -0.109 0.000 1.237 184 P CA -0.480 62.567 63.100 -0.089 0.000 0.793 184 P CB 0.400 32.073 31.700 -0.045 0.000 0.977 185 W N 3.088 124.270 121.300 -0.197 0.000 2.257 185 W HA 0.203 4.864 4.660 0.001 0.000 0.337 185 W C -0.565 175.846 176.519 -0.180 0.000 1.321 185 W CA 0.554 57.795 57.345 -0.173 0.000 1.267 185 W CB 0.104 29.580 29.460 0.027 0.000 1.187 185 W HN 0.229 nan 8.180 nan 0.000 0.565 186 M N 5.119 124.045 119.600 -1.124 0.000 2.631 186 M HA 0.261 4.741 4.480 0.001 0.000 0.288 186 M C -0.800 174.534 176.300 -1.610 0.000 1.260 186 M CA -1.366 53.319 55.300 -1.024 0.000 0.842 186 M CB 1.669 33.842 32.600 -0.712 0.000 1.743 186 M HN -0.054 nan 8.290 nan 0.000 0.461 187 V N 3.861 123.226 119.914 -0.915 0.000 2.529 187 V HA 0.142 4.263 4.120 0.001 0.000 0.292 187 V C -1.868 173.909 176.094 -0.529 0.000 1.028 187 V CA -0.751 61.187 62.300 -0.604 0.000 1.074 187 V CB -0.054 31.666 31.823 -0.171 0.000 0.958 187 V HN 0.591 nan 8.190 nan 0.000 0.481 188 P HA 0.266 nan 4.420 nan 0.000 0.274 188 P C 0.678 177.924 177.300 -0.090 0.000 1.246 188 P CA 0.584 63.534 63.100 -0.250 0.000 0.795 188 P CB 0.975 32.744 31.700 0.115 0.000 1.006 189 G N -0.338 108.449 108.800 -0.022 0.000 2.143 189 G HA2 -0.176 3.785 3.960 0.001 0.000 0.248 189 G HA3 -0.176 3.785 3.960 0.001 0.000 0.248 189 G C 0.246 175.131 174.900 -0.025 0.000 0.991 189 G CA 0.480 45.598 45.100 0.030 0.000 0.689 189 G HN 0.940 nan 8.290 nan 0.000 0.522 190 T N -3.600 110.901 114.554 -0.089 0.000 2.938 190 T HA 0.642 4.993 4.350 0.001 0.000 0.285 190 T C 0.712 175.359 174.700 -0.088 0.000 1.028 190 T CA 0.316 62.362 62.100 -0.090 0.000 1.005 190 T CB 1.900 70.690 68.868 -0.129 0.000 1.157 190 T HN -0.122 nan 8.240 nan 0.000 0.550 191 D N 0.033 120.392 120.400 -0.069 0.000 2.183 191 D HA 0.013 4.653 4.640 0.001 0.000 0.203 191 D C 1.755 178.001 176.300 -0.090 0.000 0.969 191 D CA 0.878 54.843 54.000 -0.059 0.000 0.842 191 D CB 0.072 40.850 40.800 -0.037 0.000 0.957 191 D HN 0.662 nan 8.370 nan 0.000 0.484 192 E N 0.495 120.625 120.200 -0.116 0.000 2.047 192 E HA -0.096 4.254 4.350 0.001 0.000 0.191 192 E C 2.006 178.483 176.600 -0.205 0.000 0.987 192 E CA 0.411 56.727 56.400 -0.140 0.000 0.799 192 E CB -0.212 29.405 29.700 -0.139 0.000 0.752 192 E HN 0.310 nan 8.360 nan 0.000 0.449 193 I N 0.374 120.768 120.570 -0.293 0.000 2.394 193 I HA -0.141 4.029 4.170 0.001 0.000 0.251 193 I C 1.976 177.909 176.117 -0.306 0.000 1.136 193 I CA 1.183 62.214 61.300 -0.449 0.000 1.425 193 I CB -0.222 37.324 38.000 -0.756 0.000 1.079 193 I HN 0.197 nan 8.210 nan 0.000 0.425 194 G N -0.175 108.514 108.800 -0.185 0.000 2.433 194 G HA2 -0.327 3.633 3.960 0.001 0.000 0.216 194 G HA3 -0.327 3.633 3.960 0.001 0.000 0.216 194 G C 1.473 176.311 174.900 -0.105 0.000 1.186 194 G CA 0.712 45.745 45.100 -0.110 0.000 0.779 194 G HN 0.350 nan 8.290 nan 0.000 0.543 195 Q N 0.160 119.903 119.800 -0.096 0.000 2.061 195 Q HA 0.044 4.385 4.340 0.001 0.000 0.204 195 Q C 2.881 178.826 176.000 -0.091 0.000 0.984 195 Q CA 1.931 57.689 55.803 -0.075 0.000 0.846 195 Q CB -0.424 28.274 28.738 -0.068 0.000 0.902 195 Q HN 0.436 nan 8.270 nan 0.000 0.421 196 A N -0.750 121.992 122.820 -0.130 0.000 1.933 196 A HA -0.194 4.127 4.320 0.001 0.000 0.218 196 A C 2.220 179.736 177.584 -0.114 0.000 1.175 196 A CA 1.946 53.905 52.037 -0.131 0.000 0.628 196 A CB -0.894 17.993 19.000 -0.187 0.000 0.814 196 A HN 0.431 nan 8.150 nan 0.000 0.444 197 T N 0.200 114.675 114.554 -0.133 0.000 2.737 197 T HA 0.026 4.377 4.350 0.001 0.000 0.265 197 T C 2.264 176.893 174.700 -0.117 0.000 1.038 197 T CA 1.486 63.507 62.100 -0.132 0.000 1.144 197 T CB -0.464 68.256 68.868 -0.246 0.000 0.866 197 T HN 0.590 nan 8.240 nan 0.000 0.434 198 A N 1.265 124.025 122.820 -0.100 0.000 1.940 198 A HA -0.174 4.147 4.320 0.001 0.000 0.219 198 A C 2.323 179.885 177.584 -0.036 0.000 1.176 198 A CA 1.418 53.421 52.037 -0.056 0.000 0.631 198 A CB -0.632 18.350 19.000 -0.029 0.000 0.814 198 A HN 0.422 nan 8.150 nan 0.000 0.446 199 Q N -0.784 118.992 119.800 -0.040 0.000 2.050 199 Q HA -0.176 4.165 4.340 0.001 0.000 0.202 199 Q C 1.900 177.891 176.000 -0.014 0.000 0.980 199 Q CA 1.493 57.279 55.803 -0.028 0.000 0.840 199 Q CB -0.162 28.554 28.738 -0.036 0.000 0.898 199 Q HN 0.654 nan 8.270 nan 0.000 0.424 200 E N -0.065 120.133 120.200 -0.004 0.000 2.150 200 E HA -0.124 4.227 4.350 0.001 0.000 0.193 200 E C 1.825 178.471 176.600 0.077 0.000 0.985 200 E CA 0.601 57.041 56.400 0.067 0.000 0.814 200 E CB -0.035 29.694 29.700 0.049 0.000 0.752 200 E HN 0.342 nan 8.360 nan 0.000 0.466 201 M N 0.574 120.181 119.600 0.012 0.000 2.539 201 M HA -0.118 4.362 4.480 0.001 0.000 0.261 201 M C 1.711 178.003 176.300 -0.013 0.000 1.069 201 M CA 1.160 56.462 55.300 0.004 0.000 1.081 201 M CB -0.584 32.004 32.600 -0.019 0.000 1.412 201 M HN 0.113 nan 8.290 nan 0.000 0.482 202 Q N -0.437 119.343 119.800 -0.032 0.000 2.311 202 Q HA -0.096 4.244 4.340 0.001 0.000 0.203 202 Q C 1.365 177.305 176.000 -0.101 0.000 0.954 202 Q CA 0.928 56.704 55.803 -0.046 0.000 0.885 202 Q CB 0.156 28.870 28.738 -0.039 0.000 0.963 202 Q HN 0.476 nan 8.270 nan 0.000 0.471 203 K N -1.032 119.248 120.400 -0.199 0.000 2.412 203 K HA 0.174 4.494 4.320 0.001 0.000 0.202 203 K C -0.444 175.789 176.600 -0.612 0.000 1.102 203 K CA 0.138 56.164 56.287 -0.435 0.000 1.027 203 K CB 0.859 32.984 32.500 -0.625 0.000 0.931 203 K HN 0.150 nan 8.250 nan 0.000 0.557 204 H N -1.813 117.265 119.070 0.013 0.000 2.985 204 H HA 0.148 4.705 4.556 0.001 0.000 0.360 204 H C 0.229 175.561 175.328 0.008 0.000 1.221 204 H CA -0.705 55.355 56.048 0.020 0.000 1.121 204 H CB 1.935 31.690 29.762 -0.012 0.000 1.854 204 H HN -0.073 nan 8.280 nan 0.000 0.551 205 S N 0.554 116.345 115.700 0.152 0.000 2.524 205 S HA 0.215 4.685 4.470 0.001 0.000 0.215 205 S C -0.087 174.521 174.600 0.014 0.000 0.986 205 S CA -0.043 58.202 58.200 0.075 0.000 0.911 205 S CB 0.383 63.637 63.200 0.090 0.000 0.805 205 S HN 0.187 nan 8.310 nan 0.000 0.501 206 L N 2.105 123.315 121.223 -0.021 0.000 2.386 206 L HA 0.706 5.047 4.340 0.001 0.000 0.271 206 L C -1.059 175.720 176.870 -0.151 0.000 0.993 206 L CA -0.974 53.781 54.840 -0.142 0.000 0.819 206 L CB 1.977 43.855 42.059 -0.301 0.000 1.294 206 L HN 0.092 nan 8.230 nan 0.000 0.414 207 V N 4.862 124.680 119.914 -0.160 0.000 2.638 207 V HA 0.518 4.639 4.120 0.001 0.000 0.306 207 V C -0.297 175.671 176.094 -0.210 0.000 1.052 207 V CA -0.684 61.511 62.300 -0.174 0.000 0.885 207 V CB 2.289 34.038 31.823 -0.124 0.000 0.999 207 V HN 0.513 nan 8.190 nan 0.000 0.424 208 L N 3.217 124.298 121.223 -0.236 0.000 2.322 208 L HA 0.542 4.882 4.340 0.001 0.000 0.279 208 L C -1.256 175.612 176.870 -0.005 0.000 1.036 208 L CA -0.376 54.320 54.840 -0.240 0.000 0.807 208 L CB 1.845 43.617 42.059 -0.478 0.000 1.226 208 L HN 0.594 nan 8.230 nan 0.000 0.433 209 W N 3.593 124.733 121.300 -0.266 0.000 2.338 209 W HA 0.395 5.055 4.660 0.001 0.000 0.315 209 W C -2.185 174.177 176.519 -0.262 0.000 1.005 209 W CA -3.060 54.114 57.345 -0.287 0.000 1.380 209 W CB 0.522 29.791 29.460 -0.317 0.000 1.235 209 W HN 0.150 nan 8.180 nan 0.000 0.409 210 P HA -0.088 nan 4.420 nan 0.000 0.264 210 P C 0.038 177.076 177.300 -0.437 0.000 1.179 210 P CA 0.780 63.502 63.100 -0.630 0.000 0.763 210 P CB 0.099 31.146 31.700 -1.089 0.000 0.806 211 F N -1.667 118.263 119.950 -0.034 0.000 3.069 211 F HA -0.314 4.213 4.527 0.001 0.000 0.285 211 F C 1.069 177.021 175.800 0.252 0.000 0.827 211 F CA 0.991 59.015 58.000 0.039 0.000 1.108 211 F CB -2.213 36.789 39.000 0.003 0.000 1.252 211 F HN 0.611 nan 8.300 nan 0.000 0.483 212 H N -1.576 117.608 119.070 0.191 0.000 1.997 212 H HA 0.571 5.127 4.556 0.001 0.000 0.148 212 H C 1.248 176.583 175.328 0.013 0.000 1.058 212 H CA 0.384 56.509 56.048 0.129 0.000 1.092 212 H CB 1.270 31.199 29.762 0.277 0.000 0.873 212 H HN 0.218 nan 8.280 nan 0.000 0.301 213 G N 0.722 109.703 108.800 0.302 0.000 2.392 213 G HA2 0.349 4.309 3.960 0.001 0.000 0.260 213 G HA3 0.349 4.309 3.960 0.001 0.000 0.260 213 G C -1.956 172.917 174.900 -0.045 0.000 1.226 213 G CA 0.084 45.262 45.100 0.131 0.000 0.913 213 G HN 0.422 nan 8.290 nan 0.000 0.483 214 V N -0.698 119.126 119.914 -0.149 0.000 3.078 214 V HA 0.913 5.034 4.120 0.001 0.000 0.311 214 V C -1.704 174.235 176.094 -0.257 0.000 1.138 214 V CA -0.977 61.182 62.300 -0.236 0.000 1.007 214 V CB 2.002 33.636 31.823 -0.314 0.000 1.045 214 V HN 0.725 nan 8.190 nan 0.000 0.432 215 F N 2.281 121.976 119.950 -0.426 0.000 2.540 215 F HA 0.890 5.418 4.527 0.001 0.000 0.317 215 F C 0.547 176.175 175.800 -0.287 0.000 1.104 215 F CA -0.022 57.741 58.000 -0.395 0.000 0.913 215 F CB 2.464 41.141 39.000 -0.538 0.000 1.170 215 F HN 0.714 nan 8.300 nan 0.000 0.450 216 G N 0.671 109.400 108.800 -0.118 0.000 2.619 216 G HA2 0.557 4.517 3.960 0.001 0.000 0.296 216 G HA3 0.557 4.517 3.960 0.001 0.000 0.296 216 G C -1.797 173.083 174.900 -0.033 0.000 1.334 216 G CA -0.799 44.254 45.100 -0.078 0.000 0.934 216 G HN 0.605 nan 8.290 nan 0.000 0.476 217 S N -1.147 114.551 115.700 -0.004 0.000 2.542 217 S HA 0.924 5.394 4.470 0.001 0.000 0.293 217 S C 0.007 174.640 174.600 0.055 0.000 1.089 217 S CA 0.188 58.397 58.200 0.015 0.000 0.961 217 S CB 1.657 64.860 63.200 0.004 0.000 1.062 217 S HN 1.806 nan 8.310 nan 0.000 0.483 218 G N 2.501 111.351 108.800 0.083 0.000 2.559 218 G HA2 0.507 4.468 3.960 0.001 0.000 0.291 218 G HA3 0.507 4.468 3.960 0.001 0.000 0.291 218 G C -2.865 172.104 174.900 0.116 0.000 1.424 218 G CA -0.866 44.293 45.100 0.098 0.000 0.786 218 G HN 0.404 nan 8.290 nan 0.000 0.485 219 P HA 0.065 nan 4.420 nan 0.000 0.219 219 P C 0.994 178.365 177.300 0.118 0.000 1.150 219 P CA 1.648 64.809 63.100 0.102 0.000 0.814 219 P CB 0.137 31.882 31.700 0.076 0.000 0.787 220 T N -4.974 109.655 114.554 0.125 0.000 2.865 220 T HA 0.365 4.716 4.350 0.001 0.000 0.294 220 T C 0.785 175.591 174.700 0.176 0.000 1.119 220 T CA -0.834 61.353 62.100 0.146 0.000 1.007 220 T CB 0.752 69.681 68.868 0.103 0.000 1.225 220 T HN -0.309 nan 8.240 nan 0.000 0.515 221 L N 0.981 122.326 121.223 0.204 0.000 2.013 221 L HA -0.031 4.310 4.340 0.001 0.000 0.212 221 L C 2.194 179.189 176.870 0.207 0.000 1.073 221 L CA 1.917 56.883 54.840 0.210 0.000 0.753 221 L CB -1.382 40.801 42.059 0.207 0.000 0.890 221 L HN 0.766 nan 8.230 nan 0.000 0.432 222 D N -0.695 119.800 120.400 0.158 0.000 2.117 222 D HA -0.155 4.485 4.640 0.001 0.000 0.197 222 D C 2.105 178.525 176.300 0.200 0.000 0.987 222 D CA 1.021 55.111 54.000 0.150 0.000 0.829 222 D CB 0.074 40.926 40.800 0.087 0.000 0.961 222 D HN 0.428 nan 8.370 nan 0.000 0.460 223 E N 0.154 120.450 120.200 0.161 0.000 2.106 223 E HA -0.086 4.265 4.350 0.001 0.000 0.192 223 E C 2.049 178.752 176.600 0.172 0.000 0.984 223 E CA 0.886 57.378 56.400 0.154 0.000 0.806 223 E CB -0.376 29.396 29.700 0.120 0.000 0.750 223 E HN 0.279 nan 8.360 nan 0.000 0.458 224 T N 1.399 116.062 114.554 0.181 0.000 2.737 224 T HA -0.117 4.234 4.350 0.001 0.000 0.265 224 T C 1.625 176.433 174.700 0.181 0.000 1.038 224 T CA 0.940 63.133 62.100 0.155 0.000 1.144 224 T CB -0.478 68.482 68.868 0.152 0.000 0.866 224 T HN 0.147 nan 8.240 nan 0.000 0.434 225 F N 2.053 122.076 119.950 0.122 0.000 2.095 225 F HA -0.008 4.519 4.527 0.001 0.000 0.298 225 F C 2.454 178.357 175.800 0.171 0.000 1.104 225 F CA 1.412 59.511 58.000 0.166 0.000 1.232 225 F CB -0.664 38.434 39.000 0.163 0.000 0.987 225 F HN 0.196 nan 8.300 nan 0.000 0.475 226 G N 0.378 109.428 108.800 0.417 0.000 2.450 226 G HA2 -0.296 3.665 3.960 0.001 0.000 0.220 226 G HA3 -0.296 3.665 3.960 0.001 0.000 0.220 226 G C 1.526 176.527 174.900 0.167 0.000 1.130 226 G CA 1.026 46.302 45.100 0.293 0.000 0.760 226 G HN 0.448 nan 8.290 nan 0.000 0.557 227 L N 0.453 121.752 121.223 0.126 0.000 2.027 227 L HA 0.169 4.509 4.340 0.001 0.000 0.206 227 L C 2.602 179.471 176.870 -0.002 0.000 1.074 227 L CA 1.326 56.228 54.840 0.102 0.000 0.745 227 L CB -0.348 41.760 42.059 0.081 0.000 0.898 227 L HN 0.235 nan 8.230 nan 0.000 0.433 228 I N -0.297 120.211 120.570 -0.104 0.000 2.252 228 I HA -0.234 3.937 4.170 0.001 0.000 0.245 228 I C 2.125 178.087 176.117 -0.258 0.000 1.102 228 I CA 1.438 62.574 61.300 -0.274 0.000 1.385 228 I CB -0.452 37.305 38.000 -0.405 0.000 1.064 228 I HN 0.328 nan 8.210 nan 0.000 0.414 229 D N 0.556 120.886 120.400 -0.116 0.000 2.144 229 D HA -0.156 4.484 4.640 0.001 0.000 0.199 229 D C 2.104 178.469 176.300 0.109 0.000 0.984 229 D CA 1.475 55.535 54.000 0.101 0.000 0.834 229 D CB 0.058 41.002 40.800 0.240 0.000 0.955 229 D HN 0.183 nan 8.370 nan 0.000 0.465 230 T N -0.251 114.378 114.554 0.124 0.000 2.674 230 T HA -0.106 4.244 4.350 0.001 0.000 0.265 230 T C 1.965 176.793 174.700 0.214 0.000 1.039 230 T CA 1.700 63.913 62.100 0.189 0.000 1.150 230 T CB -0.557 68.464 68.868 0.255 0.000 0.864 230 T HN 0.232 nan 8.240 nan 0.000 0.427 231 A N 1.489 124.400 122.820 0.152 0.000 1.908 231 A HA -0.163 4.157 4.320 0.001 0.000 0.218 231 A C 2.199 179.783 177.584 -0.000 0.000 1.181 231 A CA 2.117 54.171 52.037 0.029 0.000 0.627 231 A CB -0.619 18.180 19.000 -0.336 0.000 0.818 231 A HN 0.504 nan 8.150 nan 0.000 0.445 232 E N -0.027 120.122 120.200 -0.084 0.000 2.208 232 E HA -0.159 4.192 4.350 0.001 0.000 0.193 232 E C 1.875 178.509 176.600 0.057 0.000 0.988 232 E CA 1.552 57.904 56.400 -0.080 0.000 0.828 232 E CB -0.120 29.416 29.700 -0.272 0.000 0.763 232 E HN 0.432 nan 8.360 nan 0.000 0.478 233 K N 0.020 120.481 120.400 0.102 0.000 2.057 233 K HA 0.001 4.322 4.320 0.001 0.000 0.206 233 K C 2.177 178.829 176.600 0.087 0.000 1.050 233 K CA 1.611 57.965 56.287 0.111 0.000 0.935 233 K CB -0.911 31.660 32.500 0.118 0.000 0.715 233 K HN 0.091 nan 8.250 nan 0.000 0.439 234 S N -0.447 115.317 115.700 0.107 0.000 2.368 234 S HA -0.074 4.397 4.470 0.001 0.000 0.225 234 S C 1.945 176.586 174.600 0.068 0.000 1.030 234 S CA 1.327 59.589 58.200 0.103 0.000 0.999 234 S CB -0.557 62.754 63.200 0.185 0.000 0.844 234 S HN 0.456 nan 8.310 nan 0.000 0.459 235 A N 0.884 123.750 122.820 0.078 0.000 1.902 235 A HA -0.167 4.154 4.320 0.001 0.000 0.217 235 A C 2.158 179.770 177.584 0.046 0.000 1.181 235 A CA 1.858 53.937 52.037 0.070 0.000 0.623 235 A CB -0.956 18.094 19.000 0.083 0.000 0.818 235 A HN 0.734 nan 8.150 nan 0.000 0.443 236 Q N -0.221 119.611 119.800 0.053 0.000 2.124 236 Q HA -0.125 4.215 4.340 0.001 0.000 0.202 236 Q C 1.919 177.926 176.000 0.011 0.000 0.977 236 Q CA 1.856 57.688 55.803 0.047 0.000 0.850 236 Q CB -0.212 28.568 28.738 0.070 0.000 0.901 236 Q HN 0.416 nan 8.270 nan 0.000 0.429 237 V N 1.154 121.068 119.914 -0.000 0.000 2.295 237 V HA -0.296 3.824 4.120 0.001 0.000 0.246 237 V C 2.372 178.393 176.094 -0.121 0.000 1.049 237 V CA 1.671 63.947 62.300 -0.041 0.000 1.024 237 V CB -0.588 31.218 31.823 -0.029 0.000 0.648 237 V HN 0.400 nan 8.190 nan 0.000 0.447 238 L N -0.381 120.746 121.223 -0.160 0.000 2.012 238 L HA -0.177 4.164 4.340 0.001 0.000 0.210 238 L C 2.499 179.147 176.870 -0.370 0.000 1.073 238 L CA 1.253 55.851 54.840 -0.403 0.000 0.748 238 L CB -0.830 41.058 42.059 -0.286 0.000 0.891 238 L HN 0.193 nan 8.230 nan 0.000 0.431 239 V N -0.042 119.823 119.914 -0.083 0.000 2.392 239 V HA -0.304 3.817 4.120 0.001 0.000 0.249 239 V C 2.493 178.584 176.094 -0.004 0.000 1.059 239 V CA 1.825 64.145 62.300 0.034 0.000 1.051 239 V CB -0.539 31.327 31.823 0.071 0.000 0.658 239 V HN 0.428 nan 8.190 nan 0.000 0.455 240 K N -0.475 119.897 120.400 -0.045 0.000 2.025 240 K HA -0.094 4.226 4.320 0.001 0.000 0.207 240 K C 2.056 178.621 176.600 -0.059 0.000 1.049 240 K CA 1.248 57.516 56.287 -0.032 0.000 0.933 240 K CB -0.376 32.107 32.500 -0.027 0.000 0.714 240 K HN 0.307 nan 8.250 nan 0.000 0.438 241 V N 0.780 120.603 119.914 -0.153 0.000 2.287 241 V HA -0.280 3.841 4.120 0.001 0.000 0.248 241 V C 1.935 177.975 176.094 -0.090 0.000 1.053 241 V CA 1.739 63.935 62.300 -0.173 0.000 1.027 241 V CB -0.642 31.002 31.823 -0.298 0.000 0.646 241 V HN 0.311 nan 8.190 nan 0.000 0.447 242 Y N 0.216 120.516 120.300 0.000 0.000 2.242 242 Y HA -0.177 4.374 4.550 0.001 0.000 0.291 242 Y C 2.764 178.664 175.900 0.001 0.000 1.137 242 Y CA 0.935 59.034 58.100 -0.003 0.000 1.181 242 Y CB -0.309 38.147 38.460 -0.007 0.000 0.989 242 Y HN 0.192 nan 8.280 nan 0.000 0.527 243 S N -0.052 115.731 115.700 0.138 0.000 2.474 243 S HA -0.120 4.351 4.470 0.001 0.000 0.235 243 S C 1.506 176.138 174.600 0.054 0.000 0.997 243 S CA 0.974 59.221 58.200 0.079 0.000 0.949 243 S CB -0.222 63.009 63.200 0.052 0.000 0.766 243 S HN 0.444 nan 8.310 nan 0.000 0.517 244 M N 0.262 119.889 119.600 0.045 0.000 2.431 244 M HA 0.208 4.689 4.480 0.001 0.000 0.237 244 M C 1.422 177.746 176.300 0.040 0.000 1.130 244 M CA 0.265 55.583 55.300 0.030 0.000 1.002 244 M CB 0.539 33.146 32.600 0.011 0.000 1.524 244 M HN 0.480 nan 8.290 nan 0.000 0.482 245 G N 0.083 108.922 108.800 0.065 0.000 2.218 245 G HA2 -0.049 3.912 3.960 0.001 0.000 0.216 245 G HA3 -0.049 3.912 3.960 0.001 0.000 0.216 245 G C 0.363 175.318 174.900 0.092 0.000 0.994 245 G CA -0.357 44.781 45.100 0.063 0.000 0.637 245 G HN 0.884 nan 8.290 nan 0.000 0.505 246 G N -0.833 108.044 108.800 0.128 0.000 2.497 246 G HA2 0.316 4.277 3.960 0.001 0.000 0.686 246 G HA3 0.316 4.277 3.960 0.001 0.000 0.686 246 G C -0.172 174.786 174.900 0.095 0.000 1.288 246 G CA -0.129 45.083 45.100 0.187 0.000 0.899 246 G HN 0.972 nan 8.290 nan 0.000 0.608 247 M N 1.011 120.672 119.600 0.102 0.000 2.246 247 M HA 0.226 4.707 4.480 0.001 0.000 0.350 247 M C 1.594 177.919 176.300 0.041 0.000 1.406 247 M CA 0.435 55.763 55.300 0.046 0.000 1.089 247 M CB 0.998 33.630 32.600 0.053 0.000 1.782 247 M HN 0.710 nan 8.290 nan 0.000 0.457 248 K N 2.847 123.262 120.400 0.024 0.000 2.354 248 K HA 0.083 4.404 4.320 0.001 0.000 0.194 248 K C 0.005 176.617 176.600 0.019 0.000 1.045 248 K CA 0.445 56.745 56.287 0.022 0.000 1.026 248 K CB 0.721 33.232 32.500 0.018 0.000 0.866 248 K HN 0.730 nan 8.250 nan 0.000 0.530 249 Q N -0.099 119.711 119.800 0.017 0.000 2.534 249 Q HA 0.369 4.709 4.340 0.001 0.000 0.290 249 Q C -1.243 174.767 176.000 0.016 0.000 0.991 249 Q CA -0.743 55.069 55.803 0.016 0.000 0.783 249 Q CB 1.870 30.615 28.738 0.013 0.000 1.470 249 Q HN 0.017 nan 8.270 nan 0.000 0.406 250 T N -0.720 113.845 114.554 0.019 0.000 2.677 250 T HA 0.506 4.856 4.350 0.001 0.000 0.305 250 T C -1.130 173.586 174.700 0.026 0.000 1.569 250 T CA -0.702 61.411 62.100 0.022 0.000 0.984 250 T CB 0.981 69.868 68.868 0.031 0.000 1.629 250 T HN 0.552 nan 8.240 nan 0.000 0.494 251 I N 3.552 124.141 120.570 0.032 0.000 2.517 251 I HA 0.254 4.424 4.170 0.001 0.000 0.285 251 I C 1.195 177.339 176.117 0.045 0.000 1.106 251 I CA -0.190 61.129 61.300 0.032 0.000 1.402 251 I CB 0.935 38.954 38.000 0.031 0.000 1.399 251 I HN 0.664 nan 8.210 nan 0.000 0.535 252 S N 6.551 122.273 115.700 0.036 0.000 2.669 252 S HA 0.301 4.772 4.470 0.001 0.000 0.270 252 S C 1.170 175.799 174.600 0.049 0.000 1.225 252 S CA -0.691 57.534 58.200 0.042 0.000 0.991 252 S CB 1.669 64.887 63.200 0.031 0.000 0.987 252 S HN 0.714 nan 8.310 nan 0.000 0.552 253 R N 0.493 121.027 120.500 0.057 0.000 2.091 253 R HA -0.168 4.172 4.340 0.001 0.000 0.238 253 R C 2.232 178.555 176.300 0.038 0.000 1.136 253 R CA 2.011 58.149 56.100 0.063 0.000 0.959 253 R CB -0.615 29.724 30.300 0.064 0.000 0.856 253 R HN 0.953 nan 8.270 nan 0.000 0.437 254 E N 0.307 120.524 120.200 0.028 0.000 2.085 254 E HA -0.224 4.127 4.350 0.001 0.000 0.194 254 E C 1.644 178.249 176.600 0.008 0.000 0.994 254 E CA 1.626 58.036 56.400 0.017 0.000 0.801 254 E CB 0.078 29.787 29.700 0.016 0.000 0.743 254 E HN 0.466 nan 8.360 nan 0.000 0.453 255 E N 0.314 120.519 120.200 0.008 0.000 2.072 255 E HA -0.169 4.182 4.350 0.001 0.000 0.191 255 E C 2.299 178.886 176.600 -0.020 0.000 0.985 255 E CA 0.959 57.359 56.400 -0.001 0.000 0.801 255 E CB -0.059 29.643 29.700 0.004 0.000 0.750 255 E HN 0.299 nan 8.360 nan 0.000 0.452 256 L N 0.635 121.842 121.223 -0.026 0.000 2.042 256 L HA -0.219 4.122 4.340 0.001 0.000 0.210 256 L C 2.416 179.226 176.870 -0.100 0.000 1.076 256 L CA 1.017 55.803 54.840 -0.090 0.000 0.749 256 L CB -0.382 41.642 42.059 -0.058 0.000 0.893 256 L HN 0.169 nan 8.230 nan 0.000 0.432 257 I N -0.233 120.311 120.570 -0.045 0.000 2.226 257 I HA -0.279 3.892 4.170 0.001 0.000 0.245 257 I C 2.778 178.878 176.117 -0.029 0.000 1.100 257 I CA 1.221 62.499 61.300 -0.035 0.000 1.374 257 I CB -0.443 37.553 38.000 -0.007 0.000 1.057 257 I HN 0.189 nan 8.210 nan 0.000 0.413 258 A N 0.460 123.269 122.820 -0.017 0.000 1.933 258 A HA -0.211 4.109 4.320 0.001 0.000 0.218 258 A C 2.250 179.838 177.584 0.006 0.000 1.175 258 A CA 1.527 53.560 52.037 -0.008 0.000 0.628 258 A CB -0.777 18.222 19.000 -0.003 0.000 0.814 258 A HN 0.384 nan 8.150 nan 0.000 0.444 259 L N 0.048 121.275 121.223 0.006 0.000 2.017 259 L HA -0.026 4.314 4.340 0.001 0.000 0.208 259 L C 2.447 179.369 176.870 0.086 0.000 1.073 259 L CA 2.358 57.235 54.840 0.062 0.000 0.745 259 L CB -1.039 40.995 42.059 -0.042 0.000 0.894 259 L HN 0.303 nan 8.230 nan 0.000 0.432 260 G N -0.976 107.803 108.800 -0.034 0.000 2.442 260 G HA2 -0.266 3.694 3.960 0.001 0.000 0.219 260 G HA3 -0.266 3.694 3.960 0.001 0.000 0.219 260 G C 1.725 176.634 174.900 0.015 0.000 1.141 260 G CA 0.832 45.908 45.100 -0.039 0.000 0.763 260 G HN 0.367 nan 8.290 nan 0.000 0.554 261 K N -0.063 120.336 120.400 -0.002 0.000 2.002 261 K HA -0.087 4.233 4.320 0.001 0.000 0.209 261 K C 2.613 179.188 176.600 -0.042 0.000 1.048 261 K CA 1.280 57.556 56.287 -0.017 0.000 0.930 261 K CB -0.120 32.367 32.500 -0.023 0.000 0.714 261 K HN 0.173 nan 8.250 nan 0.000 0.438 262 R N 0.407 120.875 120.500 -0.054 0.000 2.120 262 R HA -0.092 4.249 4.340 0.001 0.000 0.234 262 R C 1.244 177.308 176.300 -0.394 0.000 1.123 262 R CA 1.449 57.412 56.100 -0.227 0.000 0.975 262 R CB -0.227 29.902 30.300 -0.284 0.000 0.866 262 R HN 0.070 nan 8.270 nan 0.000 0.446 263 F N -0.043 119.872 119.950 -0.060 0.000 2.660 263 F HA 0.371 4.899 4.527 0.001 0.000 0.302 263 F C 1.169 176.942 175.800 -0.046 0.000 1.103 263 F CA 0.283 58.251 58.000 -0.054 0.000 1.340 263 F CB 0.589 39.547 39.000 -0.070 0.000 1.048 263 F HN 0.235 nan 8.300 nan 0.000 0.551 264 G N 1.616 110.443 108.800 0.046 0.000 2.333 264 G HA2 -0.189 3.771 3.960 0.001 0.000 0.296 264 G HA3 -0.189 3.771 3.960 0.001 0.000 0.296 264 G C -0.534 174.391 174.900 0.042 0.000 1.059 264 G CA 0.215 45.329 45.100 0.024 0.000 1.050 264 G HN 0.251 nan 8.290 nan 0.000 0.508 265 V N -0.054 119.882 119.914 0.036 0.000 2.876 265 V HA 0.855 4.976 4.120 0.001 0.000 0.312 265 V C 0.344 176.437 176.094 -0.002 0.000 1.085 265 V CA 0.061 62.373 62.300 0.019 0.000 0.945 265 V CB 2.462 34.292 31.823 0.012 0.000 1.017 265 V HN 0.938 nan 8.190 nan 0.000 0.428 266 T N 5.583 120.145 114.554 0.013 0.000 2.821 266 T HA 0.568 4.919 4.350 0.001 0.000 0.307 266 T C -2.589 172.136 174.700 0.042 0.000 1.034 266 T CA -1.745 60.367 62.100 0.020 0.000 0.953 266 T CB 1.228 70.114 68.868 0.030 0.000 0.968 266 T HN 0.447 nan 8.240 nan 0.000 0.462 267 P HA 0.155 nan 4.420 nan 0.000 0.268 267 P C 0.032 177.499 177.300 0.278 0.000 1.205 267 P CA -0.739 62.397 63.100 0.061 0.000 0.771 267 P CB 0.308 31.909 31.700 -0.165 0.000 0.858 268 L N 2.842 124.358 121.223 0.488 0.000 2.700 268 L HA -0.002 4.339 4.340 0.001 0.000 0.276 268 L C 1.505 178.555 176.870 0.301 0.000 1.200 268 L CA 0.520 55.574 54.840 0.358 0.000 0.951 268 L CB -0.449 41.817 42.059 0.345 0.000 1.226 268 L HN 0.570 nan 8.230 nan 0.000 0.489 269 A N 3.379 126.310 122.820 0.184 0.000 1.883 269 A HA -0.222 4.098 4.320 0.001 0.000 0.217 269 A C 2.180 179.839 177.584 0.125 0.000 1.186 269 A CA 2.124 54.246 52.037 0.143 0.000 0.624 269 A CB -0.989 18.068 19.000 0.095 0.000 0.822 269 A HN 0.991 nan 8.150 nan 0.000 0.444 270 S N 0.390 116.148 115.700 0.097 0.000 2.383 270 S HA -0.058 4.412 4.470 0.001 0.000 0.229 270 S C 2.068 176.698 174.600 0.050 0.000 1.030 270 S CA 1.467 59.704 58.200 0.062 0.000 1.002 270 S CB -0.764 62.462 63.200 0.043 0.000 0.829 270 S HN 0.954 nan 8.310 nan 0.000 0.467 271 A N 1.469 124.308 122.820 0.031 0.000 1.968 271 A HA 0.270 4.590 4.320 0.001 0.000 0.217 271 A C 2.242 179.909 177.584 0.140 0.000 1.169 271 A CA 0.872 52.880 52.037 -0.048 0.000 0.638 271 A CB -0.647 18.085 19.000 -0.448 0.000 0.812 271 A HN 0.498 nan 8.150 nan 0.000 0.446 272 L N -0.869 120.527 121.223 0.288 0.000 2.156 272 L HA -0.129 4.211 4.340 0.001 0.000 0.208 272 L C 2.945 179.907 176.870 0.154 0.000 1.095 272 L CA 1.089 56.100 54.840 0.286 0.000 0.770 272 L CB -0.476 41.731 42.059 0.246 0.000 0.914 272 L HN 0.472 nan 8.230 nan 0.000 0.439 273 A N -0.206 122.682 122.820 0.114 0.000 2.019 273 A HA -0.100 4.221 4.320 0.001 0.000 0.219 273 A C 1.229 178.851 177.584 0.064 0.000 1.164 273 A CA 0.591 52.673 52.037 0.076 0.000 0.644 273 A CB -0.324 18.712 19.000 0.060 0.000 0.805 273 A HN 0.208 nan 8.150 nan 0.000 0.449 274 L N 0.000 121.261 121.223 0.063 0.000 2.949 274 L HA 0.000 4.340 4.340 0.001 0.000 0.249 274 L CA 0.000 54.868 54.840 0.047 0.000 0.813 274 L CB 0.000 42.080 42.059 0.034 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502