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_M DATA FIRST_RESID 1 DATA SEQUENCE MQNITQSWFV QGMIKATTDA WLKGWDERNG GNLTLRLDDA DIAPYHDNFH DATA SEQUENCE QQPRYIPLSQ PMPLLANTPF IVTGSGKFFR NVQLDPAANL GIVKVDSDGA DATA SEQUENCE GYHILWGLTN EAVPTSELPA HFLSHCERIK ATNGKDRVIM HCHATNLIAL DATA SEQUENCE TYVLENDTAV FTRQLWEGST ECLVVFPDGV GILPWMVPGT DEIGQATAQE DATA SEQUENCE MQKHSLVLWP FHGVFGSGPT LDETFGLIDT AEKSAQVLVK VYSMGGMKQT DATA SEQUENCE ISREELIALG KRFGVTPLAS ALAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.063 0.000 1.302 2 Q N 2.865 122.669 119.800 0.007 0.000 2.361 2 Q HA 0.119 4.459 4.340 -0.001 0.000 0.276 2 Q C -0.662 175.406 176.000 0.113 0.000 1.022 2 Q CA 0.119 55.953 55.803 0.052 0.000 0.898 2 Q CB 0.571 29.350 28.738 0.068 0.000 1.246 2 Q HN 0.750 nan 8.270 nan 0.000 0.410 3 N N 3.824 122.558 118.700 0.057 0.000 2.518 3 N HA -0.051 4.689 4.740 -0.001 0.000 0.266 3 N C 0.966 176.416 175.510 -0.099 0.000 1.196 3 N CA 0.138 53.200 53.050 0.020 0.000 0.947 3 N CB 0.638 39.126 38.487 0.002 0.000 1.098 3 N HN 0.847 nan 8.380 nan 0.000 0.450 4 I N 2.654 123.061 120.570 -0.271 0.000 2.399 4 I HA -0.309 3.861 4.170 -0.001 0.000 0.254 4 I C 1.979 177.593 176.117 -0.838 0.000 1.146 4 I CA 1.492 62.260 61.300 -0.886 0.000 1.412 4 I CB -0.107 37.308 38.000 -0.976 0.000 1.076 4 I HN 0.737 nan 8.210 nan 0.000 0.432 5 T N -1.886 112.395 114.554 -0.456 0.000 2.977 5 T HA -0.161 4.189 4.350 -0.001 0.000 0.271 5 T C 1.540 176.051 174.700 -0.314 0.000 1.105 5 T CA 0.815 62.725 62.100 -0.316 0.000 1.116 5 T CB -0.205 68.621 68.868 -0.071 0.000 0.878 5 T HN 0.369 nan 8.240 nan 0.000 0.509 6 Q N 1.829 121.451 119.800 -0.297 0.000 2.319 6 Q HA 0.253 4.593 4.340 -0.001 0.000 0.202 6 Q C 1.137 176.971 176.000 -0.277 0.000 0.896 6 Q CA 0.086 55.763 55.803 -0.210 0.000 0.942 6 Q CB 0.259 28.942 28.738 -0.092 0.000 1.083 6 Q HN 0.813 nan 8.270 nan 0.000 0.510 7 S N 0.140 115.490 115.700 -0.584 0.000 2.589 7 S HA 0.066 4.535 4.470 -0.001 0.000 0.265 7 S C 1.191 175.429 174.600 -0.604 0.000 1.342 7 S CA -0.713 57.043 58.200 -0.740 0.000 1.005 7 S CB 0.443 62.574 63.200 -1.781 0.000 0.909 7 S HN 0.566 nan 8.310 nan 0.000 0.555 8 W N 1.825 122.878 121.300 -0.412 0.000 2.363 8 W HA -0.148 4.512 4.660 -0.001 0.000 0.296 8 W C 1.387 177.796 176.519 -0.184 0.000 1.212 8 W CA 1.007 58.238 57.345 -0.190 0.000 1.260 8 W CB -1.033 28.423 29.460 -0.006 0.000 1.131 8 W HN 0.807 nan 8.180 nan 0.000 0.530 9 F N 0.759 120.049 119.950 -1.101 0.000 2.234 9 F HA 0.045 4.572 4.527 -0.001 0.000 0.296 9 F C 2.188 177.694 175.800 -0.490 0.000 1.089 9 F CA 0.940 58.283 58.000 -1.095 0.000 1.343 9 F CB -1.600 36.496 39.000 -1.505 0.000 1.040 9 F HN -0.250 nan 8.300 nan 0.000 0.498 10 V N 0.726 120.148 119.914 -0.821 0.000 2.379 10 V HA -0.201 3.918 4.120 -0.001 0.000 0.245 10 V C 2.603 178.549 176.094 -0.247 0.000 1.044 10 V CA 1.697 63.754 62.300 -0.406 0.000 1.036 10 V CB -0.719 30.801 31.823 -0.506 0.000 0.664 10 V HN 0.342 nan 8.190 nan 0.000 0.453 11 Q N 0.354 119.999 119.800 -0.259 0.000 2.124 11 Q HA -0.140 4.199 4.340 -0.001 0.000 0.202 11 Q C 2.397 178.367 176.000 -0.050 0.000 0.977 11 Q CA 1.909 57.639 55.803 -0.121 0.000 0.850 11 Q CB -0.822 27.863 28.738 -0.088 0.000 0.901 11 Q HN 0.681 nan 8.270 nan 0.000 0.429 12 G N 0.476 109.276 108.800 -0.001 0.000 2.408 12 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.217 12 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.217 12 G C 1.468 176.380 174.900 0.020 0.000 1.150 12 G CA 0.554 45.697 45.100 0.071 0.000 0.776 12 G HN 0.164 nan 8.290 nan 0.000 0.542 13 M N 0.329 119.920 119.600 -0.014 0.000 2.117 13 M HA 0.057 4.537 4.480 -0.001 0.000 0.262 13 M C 2.636 178.888 176.300 -0.079 0.000 1.065 13 M CA 0.965 56.243 55.300 -0.037 0.000 1.114 13 M CB -0.888 31.695 32.600 -0.029 0.000 1.361 13 M HN 0.229 nan 8.290 nan 0.000 0.408 14 I N 0.002 120.531 120.570 -0.069 0.000 2.208 14 I HA -0.337 3.833 4.170 -0.001 0.000 0.245 14 I C 2.664 178.742 176.117 -0.065 0.000 1.097 14 I CA 1.346 62.605 61.300 -0.069 0.000 1.363 14 I CB -0.475 37.492 38.000 -0.056 0.000 1.051 14 I HN 0.346 nan 8.210 nan 0.000 0.413 15 K N 1.270 121.635 120.400 -0.059 0.000 2.026 15 K HA -0.192 4.128 4.320 -0.001 0.000 0.208 15 K C 2.223 178.755 176.600 -0.113 0.000 1.048 15 K CA 1.576 57.817 56.287 -0.077 0.000 0.929 15 K CB -0.112 32.344 32.500 -0.072 0.000 0.713 15 K HN 0.283 nan 8.250 nan 0.000 0.439 16 A N 0.861 123.628 122.820 -0.088 0.000 1.877 16 A HA -0.160 4.160 4.320 -0.001 0.000 0.216 16 A C 2.227 179.827 177.584 0.026 0.000 1.186 16 A CA 2.405 54.416 52.037 -0.045 0.000 0.620 16 A CB -1.217 17.825 19.000 0.070 0.000 0.822 16 A HN 0.654 nan 8.150 nan 0.000 0.443 17 T N -3.145 111.321 114.554 -0.146 0.000 2.821 17 T HA -0.119 4.231 4.350 -0.001 0.000 0.267 17 T C 1.790 176.542 174.700 0.086 0.000 1.046 17 T CA 2.012 63.921 62.100 -0.319 0.000 1.139 17 T CB -1.002 67.402 68.868 -0.773 0.000 0.871 17 T HN 0.325 nan 8.240 nan 0.000 0.454 18 T N 1.924 116.512 114.554 0.058 0.000 2.821 18 T HA -0.066 4.283 4.350 -0.001 0.000 0.267 18 T C 1.668 176.474 174.700 0.177 0.000 1.046 18 T CA 1.360 63.556 62.100 0.159 0.000 1.139 18 T CB -0.523 68.387 68.868 0.071 0.000 0.871 18 T HN 0.390 nan 8.240 nan 0.000 0.454 19 D N 1.496 121.927 120.400 0.050 0.000 2.117 19 D HA 0.007 4.647 4.640 -0.001 0.000 0.197 19 D C 2.339 178.709 176.300 0.117 0.000 0.987 19 D CA 1.213 55.200 54.000 -0.023 0.000 0.829 19 D CB -0.454 40.123 40.800 -0.372 0.000 0.961 19 D HN 0.405 nan 8.370 nan 0.000 0.460 20 A N 0.841 123.879 122.820 0.365 0.000 1.969 20 A HA -0.143 4.177 4.320 -0.001 0.000 0.218 20 A C 2.108 179.795 177.584 0.172 0.000 1.169 20 A CA 1.041 53.280 52.037 0.336 0.000 0.635 20 A CB -1.094 18.334 19.000 0.714 0.000 0.810 20 A HN 0.504 nan 8.150 nan 0.000 0.445 21 W N 0.827 122.220 121.300 0.156 0.000 2.354 21 W HA -0.176 4.484 4.660 -0.001 0.000 0.315 21 W C 1.435 177.931 176.519 -0.038 0.000 1.206 21 W CA 1.646 59.039 57.345 0.081 0.000 1.290 21 W CB -0.472 29.065 29.460 0.129 0.000 1.152 21 W HN 0.280 nan 8.180 nan 0.000 0.489 22 L N 1.282 122.336 121.223 -0.282 0.000 2.191 22 L HA -0.229 4.111 4.340 -0.001 0.000 0.212 22 L C 2.587 179.169 176.870 -0.481 0.000 1.103 22 L CA 1.156 55.737 54.840 -0.432 0.000 0.769 22 L CB -0.788 41.174 42.059 -0.161 0.000 0.908 22 L HN -0.160 nan 8.230 nan 0.000 0.438 23 K N 0.244 120.307 120.400 -0.562 0.000 2.365 23 K HA 0.011 4.330 4.320 -0.001 0.000 0.199 23 K C 1.377 177.586 176.600 -0.653 0.000 1.045 23 K CA 0.943 56.743 56.287 -0.811 0.000 0.962 23 K CB -0.208 31.151 32.500 -1.901 0.000 0.759 23 K HN 0.423 nan 8.250 nan 0.000 0.469 24 G N 0.433 108.914 108.800 -0.532 0.000 2.132 24 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.228 24 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.228 24 G C 0.206 175.119 174.900 0.023 0.000 1.000 24 G CA 0.092 45.009 45.100 -0.305 0.000 0.693 24 G HN 0.209 nan 8.290 nan 0.000 0.515 25 W N 0.593 121.828 121.300 -0.108 0.000 3.211 25 W HA 0.389 5.048 4.660 -0.000 0.000 0.292 25 W C 0.361 176.782 176.519 -0.164 0.000 1.268 25 W CA -0.100 57.188 57.345 -0.096 0.000 1.702 25 W CB 0.254 29.651 29.460 -0.105 0.000 1.092 25 W HN 0.286 nan 8.180 nan 0.000 0.643 26 D N 1.578 122.007 120.400 0.047 0.000 2.849 26 D HA -0.013 4.627 4.640 -0.001 0.000 0.314 26 D C 0.226 176.530 176.300 0.006 0.000 1.210 26 D CA 0.071 53.968 54.000 -0.172 0.000 0.756 26 D CB 0.989 41.562 40.800 -0.378 0.000 1.222 26 D HN 0.072 nan 8.370 nan 0.000 0.521 27 E N 0.977 121.189 120.200 0.019 0.000 2.418 27 E HA 0.077 4.427 4.350 -0.001 0.000 0.261 27 E C 0.863 177.349 176.600 -0.191 0.000 1.070 27 E CA -0.106 56.327 56.400 0.054 0.000 0.931 27 E CB 1.825 31.552 29.700 0.045 0.000 0.954 27 E HN 0.248 nan 8.360 nan 0.000 0.439 28 R N 1.281 121.523 120.500 -0.431 0.000 3.793 28 R HA -0.307 4.033 4.340 -0.001 0.000 0.464 28 R C 1.051 176.716 176.300 -1.058 0.000 0.241 28 R CA 2.428 57.913 56.100 -1.025 0.000 1.464 28 R CB -1.300 28.734 30.300 -0.443 0.000 0.954 28 R HN 0.955 nan 8.270 nan 0.000 0.583 29 N N 0.939 119.338 118.700 -0.503 0.000 2.235 29 N HA 0.083 4.823 4.740 -0.001 0.000 0.209 29 N C 0.167 175.547 175.510 -0.216 0.000 1.122 29 N CA 0.596 53.530 53.050 -0.194 0.000 0.845 29 N CB 0.611 39.135 38.487 0.062 0.000 1.004 29 N HN 0.534 nan 8.380 nan 0.000 0.499 30 G N 0.109 108.706 108.800 -0.338 0.000 2.305 30 G HA2 0.407 4.367 3.960 -0.001 0.000 0.243 30 G HA3 0.407 4.367 3.960 -0.001 0.000 0.243 30 G C 0.621 174.961 174.900 -0.933 0.000 1.288 30 G CA 0.523 45.249 45.100 -0.624 0.000 0.901 30 G HN 0.589 nan 8.290 nan 0.000 0.516 31 G N 1.676 109.965 108.800 -0.851 0.000 2.707 31 G HA2 0.293 4.252 3.960 -0.001 0.000 0.686 31 G HA3 0.293 4.252 3.960 -0.001 0.000 0.686 31 G C -0.670 174.138 174.900 -0.153 0.000 1.315 31 G CA -0.208 44.454 45.100 -0.729 0.000 0.832 31 G HN 2.031 nan 8.290 nan 0.000 0.573 32 N N -1.333 117.470 118.700 0.171 0.000 2.815 32 N HA 0.693 5.432 4.740 -0.001 0.000 0.253 32 N C -1.259 174.442 175.510 0.319 0.000 1.202 32 N CA -0.935 52.307 53.050 0.320 0.000 0.925 32 N CB 1.757 40.346 38.487 0.170 0.000 1.622 32 N HN 0.907 nan 8.380 nan 0.000 0.497 33 L N 0.609 121.931 121.223 0.165 0.000 2.431 33 L HA 0.828 5.168 4.340 -0.001 0.000 0.266 33 L C -1.218 175.683 176.870 0.050 0.000 0.978 33 L CA -0.462 54.481 54.840 0.171 0.000 0.822 33 L CB 2.230 44.339 42.059 0.084 0.000 1.310 33 L HN 1.019 nan 8.230 nan 0.000 0.409 34 T N 1.760 116.447 114.554 0.221 0.000 2.971 34 T HA 0.580 4.930 4.350 -0.001 0.000 0.304 34 T C -1.160 173.830 174.700 0.484 0.000 1.038 34 T CA -0.640 61.632 62.100 0.288 0.000 1.007 34 T CB 1.901 70.948 68.868 0.298 0.000 1.055 34 T HN 0.393 nan 8.240 nan 0.000 0.451 35 L N 2.186 123.636 121.223 0.378 0.000 2.349 35 L HA 0.683 5.022 4.340 -0.001 0.000 0.278 35 L C 0.001 176.984 176.870 0.188 0.000 0.996 35 L CA -0.860 54.173 54.840 0.321 0.000 0.825 35 L CB 1.848 44.029 42.059 0.203 0.000 1.243 35 L HN 0.877 nan 8.230 nan 0.000 0.412 36 R N 4.420 124.945 120.500 0.042 0.000 2.442 36 R HA 0.584 4.924 4.340 -0.001 0.000 0.291 36 R C -1.119 174.993 176.300 -0.313 0.000 1.069 36 R CA -0.103 55.691 56.100 -0.510 0.000 1.022 36 R CB 0.426 30.430 30.300 -0.492 0.000 0.976 36 R HN 0.832 nan 8.270 nan 0.000 0.443 37 L N 1.981 122.945 121.223 -0.431 0.000 2.267 37 L HA 0.524 4.864 4.340 -0.001 0.000 0.264 37 L C -0.417 176.324 176.870 -0.215 0.000 1.021 37 L CA -1.196 53.491 54.840 -0.256 0.000 0.861 37 L CB 1.717 43.534 42.059 -0.403 0.000 1.443 37 L HN 0.618 nan 8.230 nan 0.000 0.475 38 D N -1.138 119.197 120.400 -0.108 0.000 2.414 38 D HA 0.172 4.812 4.640 -0.001 0.000 0.241 38 D C 0.044 176.319 176.300 -0.042 0.000 1.008 38 D CA -0.469 53.494 54.000 -0.062 0.000 1.001 38 D CB 1.581 42.388 40.800 0.012 0.000 1.277 38 D HN 0.380 nan 8.370 nan 0.000 0.538 39 D N 0.384 120.779 120.400 -0.008 0.000 2.144 39 D HA -0.122 4.517 4.640 -0.001 0.000 0.199 39 D C 1.724 178.071 176.300 0.078 0.000 0.984 39 D CA 1.029 55.052 54.000 0.039 0.000 0.834 39 D CB 0.054 40.881 40.800 0.045 0.000 0.955 39 D HN 0.420 nan 8.370 nan 0.000 0.465 40 A N 1.489 124.354 122.820 0.074 0.000 1.908 40 A HA -0.212 4.108 4.320 -0.001 0.000 0.218 40 A C 1.835 179.520 177.584 0.168 0.000 1.181 40 A CA 1.714 53.812 52.037 0.102 0.000 0.627 40 A CB -0.378 18.673 19.000 0.084 0.000 0.818 40 A HN 0.072 nan 8.150 nan 0.000 0.445 41 D N 0.115 120.625 120.400 0.183 0.000 2.123 41 D HA -0.163 4.477 4.640 -0.001 0.000 0.196 41 D C 1.819 178.297 176.300 0.296 0.000 0.992 41 D CA 1.928 56.103 54.000 0.291 0.000 0.833 41 D CB -0.329 40.517 40.800 0.077 0.000 0.954 41 D HN 0.775 nan 8.370 nan 0.000 0.455 42 I N -2.702 117.966 120.570 0.164 0.000 3.783 42 I HA 0.297 4.467 4.170 -0.001 0.000 0.310 42 I C 2.151 178.497 176.117 0.382 0.000 1.274 42 I CA -0.004 61.492 61.300 0.328 0.000 1.294 42 I CB 0.079 38.211 38.000 0.221 0.000 1.051 42 I HN -0.227 nan 8.210 nan 0.000 0.435 43 A N 2.875 125.856 122.820 0.268 0.000 1.903 43 A HA -0.117 4.202 4.320 -0.001 0.000 0.219 43 A C 0.283 177.906 177.584 0.066 0.000 1.191 43 A CA 2.165 54.322 52.037 0.201 0.000 0.638 43 A CB -2.143 16.912 19.000 0.092 0.000 0.823 43 A HN 0.429 nan 8.150 nan 0.000 0.451 44 P HA -0.104 nan 4.420 nan 0.000 0.225 44 P C 0.110 177.096 177.300 -0.524 0.000 1.148 44 P CA 0.945 63.813 63.100 -0.387 0.000 0.779 44 P CB -0.162 31.149 31.700 -0.649 0.000 0.780 45 Y N -3.088 117.170 120.300 -0.069 0.000 2.625 45 Y HA 0.130 4.679 4.550 -0.001 0.000 0.285 45 Y C 1.749 177.226 175.900 -0.705 0.000 1.168 45 Y CA -0.223 57.716 58.100 -0.268 0.000 1.250 45 Y CB -0.782 37.570 38.460 -0.180 0.000 1.130 45 Y HN 0.030 nan 8.280 nan 0.000 0.526 46 H N -0.057 118.582 119.070 -0.718 0.000 2.426 46 H HA -0.171 4.385 4.556 -0.001 0.000 0.298 46 H C 1.383 176.436 175.328 -0.459 0.000 1.107 46 H CA 1.816 57.357 56.048 -0.845 0.000 1.298 46 H CB -0.084 29.476 29.762 -0.336 0.000 1.377 46 H HN 0.319 nan 8.280 nan 0.000 0.519 47 D N -0.259 120.053 120.400 -0.147 0.000 2.265 47 D HA -0.114 4.526 4.640 -0.001 0.000 0.208 47 D C 0.929 177.217 176.300 -0.020 0.000 0.977 47 D CA 1.046 55.017 54.000 -0.049 0.000 0.871 47 D CB -0.340 40.448 40.800 -0.021 0.000 0.925 47 D HN 0.538 nan 8.370 nan 0.000 0.485 48 N N -0.900 117.749 118.700 -0.084 0.000 2.280 48 N HA 0.033 4.772 4.740 -0.001 0.000 0.192 48 N C -0.462 175.241 175.510 0.322 0.000 1.109 48 N CA -0.292 52.822 53.050 0.107 0.000 0.855 48 N CB 0.336 38.873 38.487 0.083 0.000 0.974 48 N HN -0.059 nan 8.380 nan 0.000 0.482 49 F N 1.663 121.638 119.950 0.042 0.000 2.467 49 F HA 0.169 4.696 4.527 -0.000 0.000 0.362 49 F C 1.113 176.938 175.800 0.041 0.000 1.090 49 F CA -1.345 56.659 58.000 0.007 0.000 1.202 49 F CB -0.376 38.580 39.000 -0.074 0.000 1.113 49 F HN 0.053 nan 8.300 nan 0.000 0.541 50 H N 2.821 122.068 119.070 0.294 0.000 2.972 50 H HA -0.026 4.530 4.556 -0.001 0.000 0.343 50 H C 1.177 176.592 175.328 0.145 0.000 1.054 50 H CA -0.061 56.086 56.048 0.165 0.000 1.412 50 H CB 0.869 30.690 29.762 0.099 0.000 1.385 50 H HN 0.452 nan 8.280 nan 0.000 0.600 51 Q N 1.795 121.747 119.800 0.254 0.000 2.084 51 Q HA -0.131 4.209 4.340 -0.001 0.000 0.202 51 Q C 0.635 176.713 176.000 0.130 0.000 0.978 51 Q CA 1.228 57.129 55.803 0.163 0.000 0.844 51 Q CB 0.000 28.811 28.738 0.121 0.000 0.898 51 Q HN 0.675 nan 8.270 nan 0.000 0.426 52 Q N 0.569 120.442 119.800 0.122 0.000 2.824 52 Q HA 0.348 4.688 4.340 -0.001 0.000 0.371 52 Q C -2.492 173.573 176.000 0.110 0.000 1.071 52 Q CA -2.374 53.482 55.803 0.089 0.000 1.064 52 Q CB -0.267 28.502 28.738 0.052 0.000 1.332 52 Q HN -0.066 nan 8.270 nan 0.000 0.445 53 P HA -0.090 nan 4.420 nan 0.000 0.257 53 P C -0.312 177.141 177.300 0.254 0.000 1.162 53 P CA 0.440 63.667 63.100 0.212 0.000 0.762 53 P CB 0.405 32.218 31.700 0.189 0.000 0.753 54 R N 2.427 123.022 120.500 0.158 0.000 2.537 54 R HA 0.149 4.488 4.340 -0.001 0.000 0.280 54 R C -0.050 176.310 176.300 0.099 0.000 1.058 54 R CA 0.076 56.237 56.100 0.101 0.000 1.057 54 R CB 0.062 30.372 30.300 0.017 0.000 0.973 54 R HN 0.477 nan 8.270 nan 0.000 0.438 55 Y N 3.914 124.154 120.300 -0.101 0.000 2.331 55 Y HA 0.466 5.016 4.550 -0.001 0.000 0.338 55 Y C -0.739 174.951 175.900 -0.351 0.000 0.992 55 Y CA -0.791 57.103 58.100 -0.343 0.000 1.121 55 Y CB 0.828 39.080 38.460 -0.348 0.000 1.184 55 Y HN 0.415 nan 8.280 nan 0.000 0.469 56 I N 9.067 128.870 120.570 -1.277 0.000 2.499 56 I HA 0.350 4.520 4.170 -0.001 0.000 0.288 56 I C -2.469 172.868 176.117 -1.300 0.000 1.048 56 I CA -2.378 58.288 61.300 -1.057 0.000 1.062 56 I CB 2.330 39.823 38.000 -0.846 0.000 1.238 56 I HN 0.485 nan 8.210 nan 0.000 0.426 57 P HA 0.096 nan 4.420 nan 0.000 0.271 57 P C -0.673 176.474 177.300 -0.254 0.000 1.216 57 P CA -0.431 62.431 63.100 -0.395 0.000 0.776 57 P CB 1.054 32.686 31.700 -0.112 0.000 0.881 58 L N 2.871 124.031 121.223 -0.106 0.000 2.417 58 L HA 0.037 4.376 4.340 -0.001 0.000 0.268 58 L C 2.052 178.940 176.870 0.029 0.000 1.158 58 L CA 0.707 55.576 54.840 0.048 0.000 0.819 58 L CB 0.089 42.228 42.059 0.134 0.000 1.112 58 L HN 0.533 nan 8.230 nan 0.000 0.458 59 S N 1.998 117.721 115.700 0.038 0.000 2.392 59 S HA -0.180 4.289 4.470 -0.001 0.000 0.232 59 S C 0.447 175.062 174.600 0.026 0.000 1.041 59 S CA 1.269 59.481 58.200 0.020 0.000 1.026 59 S CB -0.341 62.869 63.200 0.017 0.000 0.845 59 S HN 0.739 nan 8.310 nan 0.000 0.465 60 Q N -0.167 119.660 119.800 0.045 0.000 2.426 60 Q HA 0.549 4.888 4.340 -0.001 0.000 0.278 60 Q C -3.551 172.487 176.000 0.063 0.000 1.007 60 Q CA -2.244 53.585 55.803 0.044 0.000 0.850 60 Q CB 1.067 29.826 28.738 0.035 0.000 1.427 60 Q HN -0.030 nan 8.270 nan 0.000 0.391 61 P HA -0.006 nan 4.420 nan 0.000 0.264 61 P C -0.927 176.414 177.300 0.068 0.000 1.179 61 P CA 0.599 63.737 63.100 0.063 0.000 0.763 61 P CB 0.276 32.006 31.700 0.050 0.000 0.806 62 M N 4.540 124.185 119.600 0.075 0.000 2.850 62 M HA 0.167 4.647 4.480 -0.001 0.000 0.288 62 M C -1.756 174.575 176.300 0.053 0.000 1.450 62 M CA -1.304 54.036 55.300 0.067 0.000 0.555 62 M CB 2.164 34.814 32.600 0.083 0.000 1.507 62 M HN 0.232 nan 8.290 nan 0.000 0.415 63 P HA -0.182 nan 4.420 nan 0.000 0.219 63 P C 1.280 178.600 177.300 0.034 0.000 1.146 63 P CA 1.048 64.173 63.100 0.041 0.000 0.808 63 P CB 0.307 32.029 31.700 0.037 0.000 0.779 64 L N -0.960 120.284 121.223 0.033 0.000 2.353 64 L HA -0.035 4.304 4.340 -0.001 0.000 0.220 64 L C 1.978 178.862 176.870 0.023 0.000 1.133 64 L CA 1.488 56.345 54.840 0.029 0.000 0.798 64 L CB -0.797 41.283 42.059 0.036 0.000 0.922 64 L HN -0.129 nan 8.230 nan 0.000 0.445 65 L N -0.247 120.987 121.223 0.018 0.000 2.667 65 L HA 0.356 4.696 4.340 -0.001 0.000 0.232 65 L C 1.077 177.952 176.870 0.009 0.000 1.138 65 L CA -0.218 54.623 54.840 0.002 0.000 0.921 65 L CB -0.536 41.495 42.059 -0.046 0.000 1.180 65 L HN 0.199 nan 8.230 nan 0.000 0.487 66 A N 0.589 123.423 122.820 0.025 0.000 2.565 66 A HA 0.019 4.339 4.320 -0.001 0.000 0.237 66 A C 1.001 178.603 177.584 0.030 0.000 1.053 66 A CA 0.203 52.264 52.037 0.041 0.000 0.755 66 A CB -0.088 18.938 19.000 0.042 0.000 0.980 66 A HN 0.635 nan 8.150 nan 0.000 0.506 67 N N -0.265 118.466 118.700 0.052 0.000 2.753 67 N HA -0.141 4.598 4.740 -0.001 0.000 0.251 67 N C -0.263 175.246 175.510 -0.002 0.000 1.097 67 N CA 1.773 54.847 53.050 0.041 0.000 0.786 67 N CB -1.654 36.851 38.487 0.031 0.000 1.137 67 N HN 0.738 nan 8.380 nan 0.000 0.566 68 T N 2.288 116.826 114.554 -0.027 0.000 2.744 68 T HA 0.400 4.750 4.350 -0.001 0.000 0.291 68 T C -2.230 172.380 174.700 -0.151 0.000 0.957 68 T CA -0.987 61.023 62.100 -0.150 0.000 1.002 68 T CB 2.464 71.189 68.868 -0.239 0.000 0.919 68 T HN 0.017 nan 8.240 nan 0.000 0.468 69 P HA 0.613 nan 4.420 nan 0.000 0.286 69 P C -1.226 175.869 177.300 -0.341 0.000 1.261 69 P CA -0.623 62.378 63.100 -0.164 0.000 0.821 69 P CB 0.799 32.398 31.700 -0.170 0.000 1.013 70 F N 0.657 120.522 119.950 -0.141 0.000 2.626 70 F HA 0.519 5.046 4.527 -0.000 0.000 0.311 70 F C 0.057 175.800 175.800 -0.096 0.000 1.088 70 F CA -0.981 56.945 58.000 -0.123 0.000 0.949 70 F CB 1.853 40.823 39.000 -0.050 0.000 1.322 70 F HN 0.136 nan 8.300 nan 0.000 0.461 71 I N 3.730 124.376 120.570 0.127 0.000 2.378 71 I HA 0.737 4.907 4.170 -0.001 0.000 0.291 71 I C -1.254 174.933 176.117 0.117 0.000 0.992 71 I CA -0.733 60.629 61.300 0.104 0.000 1.154 71 I CB 0.940 38.986 38.000 0.076 0.000 1.315 71 I HN 0.485 nan 8.210 nan 0.000 0.448 72 V N 2.907 122.861 119.914 0.066 0.000 3.102 72 V HA 0.710 4.830 4.120 -0.001 0.000 0.312 72 V C -0.079 176.001 176.094 -0.024 0.000 1.135 72 V CA -0.388 61.903 62.300 -0.016 0.000 1.022 72 V CB 1.561 33.308 31.823 -0.128 0.000 1.056 72 V HN 0.781 nan 8.190 nan 0.000 0.436 73 T N 0.380 114.905 114.554 -0.048 0.000 2.913 73 T HA 0.720 5.070 4.350 -0.001 0.000 0.287 73 T C 0.488 175.182 174.700 -0.010 0.000 1.008 73 T CA 0.118 62.216 62.100 -0.002 0.000 1.067 73 T CB 1.094 70.004 68.868 0.070 0.000 0.996 73 T HN 1.587 nan 8.240 nan 0.000 0.513 74 G N 0.278 109.088 108.800 0.017 0.000 2.476 74 G HA2 0.441 4.401 3.960 -0.001 0.000 0.286 74 G HA3 0.441 4.401 3.960 -0.001 0.000 0.286 74 G C -0.109 174.815 174.900 0.041 0.000 1.177 74 G CA -0.790 44.313 45.100 0.006 0.000 0.870 74 G HN 0.871 nan 8.290 nan 0.000 0.528 75 S N -0.367 115.348 115.700 0.026 0.000 2.516 75 S HA 0.408 4.877 4.470 -0.001 0.000 0.282 75 S C 1.619 176.263 174.600 0.074 0.000 1.286 75 S CA 1.033 59.263 58.200 0.049 0.000 1.066 75 S CB -0.046 63.173 63.200 0.032 0.000 0.884 75 S HN 2.173 nan 8.310 nan 0.000 0.491 76 G N 3.994 112.860 108.800 0.109 0.000 2.184 76 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.264 76 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.264 76 G C -0.003 175.031 174.900 0.224 0.000 0.975 76 G CA 0.292 45.482 45.100 0.150 0.000 0.642 76 G HN 0.649 nan 8.290 nan 0.000 0.536 77 K N -0.026 120.492 120.400 0.197 0.000 2.185 77 K HA 0.595 4.915 4.320 -0.001 0.000 0.271 77 K C -0.022 176.837 176.600 0.432 0.000 1.013 77 K CA -0.829 55.601 56.287 0.238 0.000 0.943 77 K CB 0.437 33.015 32.500 0.131 0.000 0.998 77 K HN 0.022 nan 8.250 nan 0.000 0.468 78 F N 1.966 121.941 119.950 0.042 0.000 2.411 78 F HA 0.168 4.695 4.527 -0.000 0.000 0.350 78 F C 1.481 177.371 175.800 0.149 0.000 1.114 78 F CA -1.263 56.762 58.000 0.043 0.000 1.135 78 F CB 0.066 39.019 39.000 -0.077 0.000 1.120 78 F HN 0.374 nan 8.300 nan 0.000 0.495 79 F N 1.570 121.564 119.950 0.073 0.000 2.161 79 F HA -0.171 4.356 4.527 -0.000 0.000 0.300 79 F C 2.478 178.253 175.800 -0.041 0.000 1.089 79 F CA 1.167 59.202 58.000 0.057 0.000 1.282 79 F CB -0.498 38.580 39.000 0.130 0.000 1.010 79 F HN 0.470 nan 8.300 nan 0.000 0.485 80 R N 0.728 121.186 120.500 -0.071 0.000 2.139 80 R HA -0.172 4.168 4.340 -0.001 0.000 0.243 80 R C 1.210 177.343 176.300 -0.277 0.000 1.145 80 R CA 1.349 57.090 56.100 -0.599 0.000 0.976 80 R CB -0.469 29.041 30.300 -1.316 0.000 0.866 80 R HN 0.265 nan 8.270 nan 0.000 0.449 81 N N -0.220 118.425 118.700 -0.092 0.000 2.299 81 N HA -0.016 4.723 4.740 -0.001 0.000 0.187 81 N C 1.578 177.058 175.510 -0.050 0.000 1.099 81 N CA 0.212 53.211 53.050 -0.085 0.000 0.867 81 N CB 0.308 38.738 38.487 -0.095 0.000 0.974 81 N HN -0.023 nan 8.380 nan 0.000 0.477 82 V N 2.234 122.132 119.914 -0.028 0.000 2.332 82 V HA -0.282 3.838 4.120 -0.001 0.000 0.248 82 V C 2.566 178.639 176.094 -0.034 0.000 1.055 82 V CA 1.952 64.231 62.300 -0.033 0.000 1.038 82 V CB -0.654 31.127 31.823 -0.071 0.000 0.651 82 V HN 0.497 nan 8.190 nan 0.000 0.450 83 Q N -0.711 119.066 119.800 -0.040 0.000 2.291 83 Q HA -0.157 4.183 4.340 -0.001 0.000 0.205 83 Q C 2.011 177.995 176.000 -0.028 0.000 0.970 83 Q CA 1.389 57.174 55.803 -0.031 0.000 0.876 83 Q CB -0.277 28.446 28.738 -0.024 0.000 0.935 83 Q HN 0.458 nan 8.270 nan 0.000 0.455 84 L N 0.725 121.925 121.223 -0.039 0.000 2.209 84 L HA 0.136 4.476 4.340 -0.001 0.000 0.207 84 L C 0.155 177.008 176.870 -0.029 0.000 1.094 84 L CA 1.260 56.077 54.840 -0.038 0.000 0.790 84 L CB 0.283 42.308 42.059 -0.057 0.000 0.932 84 L HN 0.265 nan 8.230 nan 0.000 0.447 85 D N -2.187 118.196 120.400 -0.027 0.000 2.752 85 D HA 0.138 4.778 4.640 -0.001 0.000 0.242 85 D C -2.104 174.192 176.300 -0.008 0.000 1.295 85 D CA -1.126 52.863 54.000 -0.020 0.000 0.846 85 D CB 1.117 41.891 40.800 -0.044 0.000 1.454 85 D HN -0.126 nan 8.370 nan 0.000 0.535 86 P HA -0.120 nan 4.420 nan 0.000 0.215 86 P C 1.292 178.628 177.300 0.061 0.000 1.157 86 P CA 1.517 64.675 63.100 0.097 0.000 0.874 86 P CB 0.286 32.090 31.700 0.174 0.000 0.790 87 A N -0.249 122.561 122.820 -0.016 0.000 2.019 87 A HA -0.058 4.262 4.320 -0.001 0.000 0.219 87 A C 2.278 179.668 177.584 -0.325 0.000 1.164 87 A CA 1.896 53.673 52.037 -0.434 0.000 0.644 87 A CB -1.467 17.320 19.000 -0.356 0.000 0.805 87 A HN 0.221 nan 8.150 nan 0.000 0.449 88 A N -0.660 122.064 122.820 -0.160 0.000 2.067 88 A HA -0.031 4.288 4.320 -0.001 0.000 0.217 88 A C 1.718 179.239 177.584 -0.105 0.000 1.156 88 A CA 1.312 53.272 52.037 -0.128 0.000 0.683 88 A CB -0.197 18.747 19.000 -0.094 0.000 0.808 88 A HN 0.547 nan 8.150 nan 0.000 0.455 89 N N -1.374 117.275 118.700 -0.084 0.000 2.210 89 N HA 0.285 5.025 4.740 -0.001 0.000 0.203 89 N C -0.125 175.370 175.510 -0.024 0.000 1.175 89 N CA 0.168 53.197 53.050 -0.035 0.000 0.894 89 N CB 0.765 39.247 38.487 -0.007 0.000 1.041 89 N HN 0.323 nan 8.380 nan 0.000 0.506 90 L N -0.504 120.693 121.223 -0.043 0.000 2.279 90 L HA 0.792 5.131 4.340 -0.001 0.000 0.262 90 L C 0.129 176.979 176.870 -0.035 0.000 1.019 90 L CA -1.032 53.821 54.840 0.022 0.000 0.823 90 L CB 2.215 44.370 42.059 0.159 0.000 1.358 90 L HN -0.117 nan 8.230 nan 0.000 0.432 91 G N 0.339 109.182 108.800 0.072 0.000 2.718 91 G HA2 0.657 4.617 3.960 -0.001 0.000 0.295 91 G HA3 0.657 4.617 3.960 -0.001 0.000 0.295 91 G C -1.790 173.241 174.900 0.220 0.000 1.421 91 G CA -0.435 44.706 45.100 0.069 0.000 0.902 91 G HN 0.350 nan 8.290 nan 0.000 0.501 92 I N 1.386 122.136 120.570 0.299 0.000 2.339 92 I HA 0.464 4.634 4.170 -0.001 0.000 0.290 92 I C 0.225 176.390 176.117 0.080 0.000 0.994 92 I CA -0.961 60.445 61.300 0.177 0.000 1.191 92 I CB 1.783 39.874 38.000 0.151 0.000 1.343 92 I HN 0.418 nan 8.210 nan 0.000 0.458 93 V N 3.372 123.324 119.914 0.064 0.000 2.815 93 V HA 0.651 4.771 4.120 -0.001 0.000 0.314 93 V C -0.692 175.477 176.094 0.125 0.000 1.064 93 V CA -0.777 61.569 62.300 0.078 0.000 0.952 93 V CB 1.911 33.661 31.823 -0.121 0.000 1.020 93 V HN 0.732 nan 8.190 nan 0.000 0.439 94 K N 2.748 123.258 120.400 0.184 0.000 2.471 94 K HA 0.661 4.981 4.320 -0.001 0.000 0.252 94 K C -1.312 175.438 176.600 0.251 0.000 0.938 94 K CA -0.681 55.707 56.287 0.168 0.000 0.796 94 K CB 2.282 34.841 32.500 0.099 0.000 1.161 94 K HN 0.758 nan 8.250 nan 0.000 0.425 95 V N 4.190 124.230 119.914 0.211 0.000 2.637 95 V HA -0.038 4.082 4.120 -0.001 0.000 0.296 95 V C 0.362 176.574 176.094 0.197 0.000 1.046 95 V CA -0.354 62.074 62.300 0.212 0.000 1.066 95 V CB 0.669 32.564 31.823 0.121 0.000 0.968 95 V HN 0.900 nan 8.190 nan 0.000 0.483 96 D N 3.453 123.993 120.400 0.234 0.000 2.363 96 D HA 0.008 4.648 4.640 -0.001 0.000 0.240 96 D C 1.399 177.788 176.300 0.148 0.000 1.236 96 D CA 0.219 54.358 54.000 0.232 0.000 0.927 96 D CB 0.419 41.397 40.800 0.296 0.000 1.150 96 D HN 0.508 nan 8.370 nan 0.000 0.458 97 S N -0.510 115.263 115.700 0.121 0.000 2.420 97 S HA -0.265 4.205 4.470 -0.001 0.000 0.237 97 S C 0.723 175.365 174.600 0.069 0.000 1.023 97 S CA 1.321 59.570 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 0.737 nan 8.310 nan 0.000 0.488 98 D N -0.854 119.594 120.400 0.079 0.000 2.501 98 D HA 0.420 5.059 4.640 -0.001 0.000 0.224 98 D C 1.043 177.387 176.300 0.074 0.000 1.202 98 D CA 0.074 54.113 54.000 0.065 0.000 0.829 98 D CB -0.303 40.530 40.800 0.054 0.000 1.023 98 D HN 0.384 nan 8.370 nan 0.000 0.499 99 G N -0.179 108.675 108.800 0.089 0.000 2.179 99 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.257 99 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.257 99 G C 1.054 176.017 174.900 0.104 0.000 1.010 99 G CA 0.314 45.469 45.100 0.091 0.000 0.736 99 G HN 0.770 nan 8.290 nan 0.000 0.513 100 A N -1.167 121.726 122.820 0.121 0.000 2.081 100 A HA 0.678 4.998 4.320 -0.001 0.000 0.214 100 A C 1.601 179.250 177.584 0.110 0.000 1.158 100 A CA 1.693 53.802 52.037 0.120 0.000 0.724 100 A CB 0.200 19.280 19.000 0.134 0.000 0.826 100 A HN 2.127 nan 8.150 nan 0.000 0.463 101 G N -2.176 106.688 108.800 0.107 0.000 2.490 101 G HA2 0.508 4.468 3.960 -0.001 0.000 0.308 101 G HA3 0.508 4.468 3.960 -0.001 0.000 0.308 101 G C -1.251 173.605 174.900 -0.073 0.000 1.286 101 G CA -0.047 44.946 45.100 -0.178 0.000 0.825 101 G HN 0.802 nan 8.290 nan 0.000 0.479 102 Y N -1.818 118.258 120.300 -0.374 0.000 2.588 102 Y HA 0.826 5.375 4.550 -0.001 0.000 0.343 102 Y C -0.925 174.785 175.900 -0.317 0.000 1.065 102 Y CA -1.402 56.602 58.100 -0.161 0.000 1.038 102 Y CB 1.158 39.618 38.460 0.000 0.000 1.297 102 Y HN 0.636 nan 8.280 nan 0.000 0.467 103 H N 1.613 120.837 119.070 0.258 0.000 2.463 103 H HA 0.538 5.093 4.556 -0.000 0.000 0.332 103 H C -0.764 174.699 175.328 0.225 0.000 1.127 103 H CA -0.678 55.489 56.048 0.197 0.000 1.238 103 H CB 1.704 31.565 29.762 0.165 0.000 1.478 103 H HN 0.654 nan 8.280 nan 0.000 0.499 104 I N 4.852 125.597 120.570 0.291 0.000 2.269 104 I HA -0.027 4.143 4.170 -0.001 0.000 0.293 104 I C 0.819 177.058 176.117 0.202 0.000 1.106 104 I CA 0.135 61.572 61.300 0.228 0.000 1.248 104 I CB 0.451 38.567 38.000 0.193 0.000 1.444 104 I HN 0.577 nan 8.210 nan 0.000 0.497 105 L N 5.170 126.426 121.223 0.054 0.000 2.156 105 L HA 0.006 4.346 4.340 -0.001 0.000 0.208 105 L C 0.338 177.171 176.870 -0.063 0.000 1.095 105 L CA 1.014 55.745 54.840 -0.181 0.000 0.770 105 L CB -0.089 41.556 42.059 -0.690 0.000 0.914 105 L HN 0.618 nan 8.230 nan 0.000 0.439 106 W N -0.908 120.292 121.300 -0.166 0.000 3.213 106 W HA 0.478 5.138 4.660 -0.001 0.000 0.318 106 W C 0.136 176.633 176.519 -0.038 0.000 1.248 106 W CA 0.233 57.454 57.345 -0.207 0.000 1.187 106 W CB 0.819 30.251 29.460 -0.046 0.000 1.403 106 W HN 0.144 nan 8.180 nan 0.000 0.556 107 G N 2.643 110.633 108.800 -1.351 0.000 2.598 107 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.244 107 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.244 107 G C -0.309 174.371 174.900 -0.367 0.000 1.302 107 G CA -0.181 44.202 45.100 -1.196 0.000 0.903 107 G HN 1.807 nan 8.290 nan 0.000 0.575 108 L N -0.413 120.625 121.223 -0.309 0.000 3.660 108 L HA -0.152 4.188 4.340 -0.001 0.000 0.440 108 L C 1.993 178.793 176.870 -0.118 0.000 1.262 108 L CA 2.352 57.106 54.840 -0.143 0.000 0.837 108 L CB -2.835 39.181 42.059 -0.071 0.000 1.689 108 L HN 2.051 nan 8.230 nan 0.000 0.890 109 T N -3.824 110.641 114.554 -0.149 0.000 2.680 109 T HA 0.280 4.629 4.350 -0.001 0.000 0.314 109 T C 1.182 175.829 174.700 -0.088 0.000 1.045 109 T CA 0.228 62.266 62.100 -0.103 0.000 1.025 109 T CB 0.633 69.444 68.868 -0.096 0.000 1.000 109 T HN 0.510 nan 8.240 nan 0.000 0.535 110 N N 1.053 119.707 118.700 -0.077 0.000 2.727 110 N HA -0.224 4.516 4.740 -0.001 0.000 0.249 110 N C -0.111 175.362 175.510 -0.062 0.000 1.048 110 N CA 1.270 54.281 53.050 -0.064 0.000 0.714 110 N CB -1.543 36.909 38.487 -0.058 0.000 0.959 110 N HN 0.820 nan 8.380 nan 0.000 0.544 111 E N -4.197 115.961 120.200 -0.071 0.000 2.791 111 E HA -0.249 4.101 4.350 -0.001 0.000 0.271 111 E C 0.282 176.854 176.600 -0.045 0.000 1.044 111 E CA 1.220 57.584 56.400 -0.059 0.000 0.814 111 E CB -2.044 27.628 29.700 -0.047 0.000 1.400 111 E HN 0.748 nan 8.360 nan 0.000 0.423 112 A N 0.393 123.183 122.820 -0.049 0.000 2.366 112 A HA 0.542 4.862 4.320 -0.001 0.000 0.249 112 A C 0.818 178.389 177.584 -0.023 0.000 1.084 112 A CA 0.145 52.161 52.037 -0.036 0.000 0.794 112 A CB 0.804 19.776 19.000 -0.047 0.000 1.034 112 A HN 0.468 nan 8.150 nan 0.000 0.491 113 V N -2.190 117.718 119.914 -0.011 0.000 3.074 113 V HA 0.725 4.844 4.120 -0.001 0.000 0.314 113 V C -2.969 173.117 176.094 -0.013 0.000 1.117 113 V CA -2.747 59.557 62.300 0.006 0.000 1.014 113 V CB 1.258 33.089 31.823 0.013 0.000 1.057 113 V HN 0.691 nan 8.190 nan 0.000 0.438 114 P HA 0.118 nan 4.420 nan 0.000 0.270 114 P C 0.244 177.490 177.300 -0.091 0.000 1.227 114 P CA 0.305 63.336 63.100 -0.115 0.000 0.788 114 P CB 0.106 31.653 31.700 -0.256 0.000 0.926 115 T N 0.241 114.727 114.554 -0.113 0.000 2.923 115 T HA -0.049 4.301 4.350 -0.001 0.000 0.309 115 T C 1.455 176.134 174.700 -0.034 0.000 1.059 115 T CA 0.794 62.862 62.100 -0.053 0.000 1.133 115 T CB -0.181 68.635 68.868 -0.085 0.000 1.053 115 T HN 0.486 nan 8.240 nan 0.000 0.530 116 S N 2.705 118.422 115.700 0.028 0.000 2.547 116 S HA 0.005 4.475 4.470 -0.001 0.000 0.235 116 S C 1.061 175.703 174.600 0.069 0.000 0.980 116 S CA 0.393 58.618 58.200 0.041 0.000 0.941 116 S CB -0.006 63.233 63.200 0.065 0.000 0.763 116 S HN 0.802 nan 8.310 nan 0.000 0.532 117 E N 0.689 120.959 120.200 0.117 0.000 2.394 117 E HA 0.226 4.576 4.350 -0.001 0.000 0.191 117 E C 1.135 177.845 176.600 0.183 0.000 1.044 117 E CA -0.218 56.311 56.400 0.214 0.000 0.939 117 E CB 0.079 30.011 29.700 0.386 0.000 1.089 117 E HN 0.395 nan 8.360 nan 0.000 0.456 118 L N 1.884 123.088 121.223 -0.031 0.000 2.043 118 L HA -0.138 4.201 4.340 -0.001 0.000 0.212 118 L C -0.913 175.856 176.870 -0.167 0.000 1.075 118 L CA 2.172 56.864 54.840 -0.246 0.000 0.752 118 L CB -1.142 40.658 42.059 -0.433 0.000 0.891 118 L HN 0.067 nan 8.230 nan 0.000 0.432 119 P HA -0.236 nan 4.420 nan 0.000 0.215 119 P C 1.581 178.907 177.300 0.043 0.000 1.163 119 P CA 2.308 65.410 63.100 0.004 0.000 0.894 119 P CB -0.225 31.474 31.700 -0.001 0.000 0.791 120 A N -1.044 121.804 122.820 0.048 0.000 1.908 120 A HA -0.267 4.053 4.320 -0.001 0.000 0.218 120 A C 2.239 179.823 177.584 -0.000 0.000 1.181 120 A CA 1.617 53.637 52.037 -0.029 0.000 0.627 120 A CB -1.753 17.199 19.000 -0.080 0.000 0.818 120 A HN 0.247 nan 8.150 nan 0.000 0.445 121 H N -1.486 117.640 119.070 0.094 0.000 2.270 121 H HA -0.102 4.454 4.556 -0.001 0.000 0.299 121 H C 2.137 177.666 175.328 0.336 0.000 1.077 121 H CA 2.007 58.161 56.048 0.177 0.000 1.294 121 H CB -0.516 29.308 29.762 0.104 0.000 1.371 121 H HN 0.642 nan 8.280 nan 0.000 0.491 122 F N 0.800 120.851 119.950 0.168 0.000 2.102 122 F HA -0.203 4.323 4.527 -0.001 0.000 0.298 122 F C 2.746 178.607 175.800 0.103 0.000 1.105 122 F CA 0.193 58.240 58.000 0.077 0.000 1.239 122 F CB -0.197 38.761 39.000 -0.070 0.000 0.991 122 F HN 0.029 nan 8.300 nan 0.000 0.474 123 L N -0.525 120.841 121.223 0.239 0.000 2.042 123 L HA -0.250 4.090 4.340 -0.001 0.000 0.210 123 L C 2.450 179.377 176.870 0.095 0.000 1.076 123 L CA 1.247 56.163 54.840 0.126 0.000 0.749 123 L CB -0.760 41.334 42.059 0.057 0.000 0.893 123 L HN 0.028 nan 8.230 nan 0.000 0.432 124 S N -1.792 113.945 115.700 0.062 0.000 2.383 124 S HA -0.155 4.315 4.470 -0.001 0.000 0.227 124 S C 1.899 176.526 174.600 0.046 0.000 1.026 124 S CA 0.648 58.850 58.200 0.004 0.000 0.981 124 S CB -0.410 62.737 63.200 -0.088 0.000 0.818 124 S HN 0.430 nan 8.310 nan 0.000 0.472 125 H N 0.149 119.311 119.070 0.154 0.000 2.319 125 H HA -0.125 4.431 4.556 -0.001 0.000 0.299 125 H C 2.672 178.076 175.328 0.126 0.000 1.092 125 H CA 1.470 57.628 56.048 0.184 0.000 1.302 125 H CB -0.747 29.190 29.762 0.291 0.000 1.373 125 H HN 0.447 nan 8.280 nan 0.000 0.497 126 C N 1.497 120.941 119.300 0.241 0.000 2.398 126 C HA -0.122 4.338 4.460 -0.001 0.000 0.276 126 C C 2.682 177.729 174.990 0.096 0.000 1.222 126 C CA 1.119 60.222 59.018 0.142 0.000 1.746 126 C CB -0.578 27.234 27.740 0.121 0.000 2.039 126 C HN 0.520 nan 8.230 nan 0.000 0.470 127 E N 0.193 120.437 120.200 0.074 0.000 2.107 127 E HA -0.078 4.272 4.350 -0.001 0.000 0.191 127 E C 2.365 178.991 176.600 0.042 0.000 0.982 127 E CA 0.758 57.184 56.400 0.043 0.000 0.809 127 E CB -0.468 29.243 29.700 0.018 0.000 0.756 127 E HN 0.606 nan 8.360 nan 0.000 0.459 128 R N 0.530 121.062 120.500 0.054 0.000 2.148 128 R HA 0.050 4.389 4.340 -0.001 0.000 0.223 128 R C 2.427 178.769 176.300 0.069 0.000 1.088 128 R CA 0.331 56.462 56.100 0.052 0.000 0.985 128 R CB -0.585 29.741 30.300 0.043 0.000 0.880 128 R HN 0.274 nan 8.270 nan 0.000 0.451 129 I N 0.980 121.603 120.570 0.090 0.000 2.179 129 I HA -0.293 3.877 4.170 -0.001 0.000 0.242 129 I C 2.234 178.383 176.117 0.053 0.000 1.088 129 I CA 1.494 62.841 61.300 0.079 0.000 1.357 129 I CB -0.210 37.841 38.000 0.085 0.000 1.051 129 I HN 0.107 nan 8.210 nan 0.000 0.409 130 K N 0.796 121.224 120.400 0.046 0.000 2.057 130 K HA -0.135 4.184 4.320 -0.001 0.000 0.207 130 K C 2.202 178.818 176.600 0.026 0.000 1.049 130 K CA 1.568 57.874 56.287 0.032 0.000 0.931 130 K CB -0.286 32.230 32.500 0.027 0.000 0.714 130 K HN 0.308 nan 8.250 nan 0.000 0.440 131 A N 1.016 123.851 122.820 0.026 0.000 2.015 131 A HA -0.102 4.217 4.320 -0.001 0.000 0.219 131 A C 1.933 179.532 177.584 0.026 0.000 1.163 131 A CA 1.877 53.926 52.037 0.019 0.000 0.646 131 A CB -0.399 18.609 19.000 0.013 0.000 0.806 131 A HN 0.464 nan 8.150 nan 0.000 0.448 132 T N -4.732 109.843 114.554 0.034 0.000 3.145 132 T HA 0.169 4.519 4.350 -0.001 0.000 0.281 132 T C 0.173 174.894 174.700 0.036 0.000 1.003 132 T CA 0.199 62.322 62.100 0.038 0.000 0.901 132 T CB -0.382 68.515 68.868 0.047 0.000 1.112 132 T HN 0.410 nan 8.240 nan 0.000 0.535 133 N N 1.751 120.471 118.700 0.032 0.000 2.738 133 N HA -0.186 4.553 4.740 -0.001 0.000 0.249 133 N C 1.110 176.639 175.510 0.031 0.000 1.047 133 N CA 1.001 54.068 53.050 0.028 0.000 0.707 133 N CB -1.749 36.752 38.487 0.023 0.000 0.937 133 N HN 1.107 nan 8.380 nan 0.000 0.545 134 G N -0.811 108.012 108.800 0.039 0.000 2.168 134 G HA2 -0.415 3.545 3.960 -0.001 0.000 0.263 134 G HA3 -0.415 3.545 3.960 -0.001 0.000 0.263 134 G C 1.010 175.939 174.900 0.048 0.000 0.977 134 G CA 1.146 46.271 45.100 0.042 0.000 0.659 134 G HN 0.556 nan 8.290 nan 0.000 0.533 135 K N -0.166 120.264 120.400 0.050 0.000 2.155 135 K HA 0.061 4.381 4.320 -0.001 0.000 0.203 135 K C 0.650 177.293 176.600 0.072 0.000 1.052 135 K CA 0.837 57.156 56.287 0.052 0.000 0.948 135 K CB 0.017 32.545 32.500 0.047 0.000 0.728 135 K HN 0.394 nan 8.250 nan 0.000 0.448 136 D N 0.241 120.692 120.400 0.086 0.000 2.345 136 D HA 0.099 4.739 4.640 -0.001 0.000 0.247 136 D C 0.588 176.984 176.300 0.160 0.000 1.108 136 D CA 0.304 54.371 54.000 0.112 0.000 0.894 136 D CB 0.997 41.856 40.800 0.099 0.000 1.203 136 D HN 0.027 nan 8.370 nan 0.000 0.430 137 R N 0.333 120.951 120.500 0.197 0.000 2.539 137 R HA 0.226 4.566 4.340 -0.001 0.000 0.342 137 R C -0.667 175.876 176.300 0.406 0.000 0.941 137 R CA -0.163 56.094 56.100 0.263 0.000 1.146 137 R CB 0.999 31.406 30.300 0.178 0.000 1.541 137 R HN 0.123 nan 8.270 nan 0.000 0.525 138 V N 2.277 122.381 119.914 0.316 0.000 2.735 138 V HA 0.471 4.590 4.120 -0.001 0.000 0.310 138 V C -0.714 175.459 176.094 0.132 0.000 1.061 138 V CA -0.826 61.669 62.300 0.325 0.000 0.913 138 V CB 2.893 34.862 31.823 0.242 0.000 1.005 138 V HN 0.037 nan 8.190 nan 0.000 0.428 139 I N 4.566 125.227 120.570 0.151 0.000 2.439 139 I HA 0.507 4.676 4.170 -0.001 0.000 0.285 139 I C -0.419 175.797 176.117 0.165 0.000 1.021 139 I CA -0.283 61.028 61.300 0.018 0.000 1.091 139 I CB 1.639 39.536 38.000 -0.172 0.000 1.242 139 I HN 0.660 nan 8.210 nan 0.000 0.439 140 M N 6.656 126.278 119.600 0.036 0.000 2.383 140 M HA 0.428 4.908 4.480 -0.001 0.000 0.325 140 M C -1.590 174.545 176.300 -0.276 0.000 1.092 140 M CA -0.489 54.828 55.300 0.029 0.000 0.961 140 M CB 2.035 34.676 32.600 0.069 0.000 1.672 140 M HN 0.641 nan 8.290 nan 0.000 0.438 141 H N 4.635 123.438 119.070 -0.444 0.000 2.529 141 H HA 0.736 5.292 4.556 -0.001 0.000 0.348 141 H C -1.527 173.541 175.328 -0.432 0.000 1.079 141 H CA -0.626 54.883 56.048 -0.899 0.000 1.198 141 H CB 1.363 30.190 29.762 -1.558 0.000 1.521 141 H HN 0.958 nan 8.280 nan 0.000 0.514 142 C N 2.867 121.599 119.300 -0.946 0.000 3.318 142 C HA 0.422 4.881 4.460 -0.001 0.000 0.322 142 C C -0.510 174.199 174.990 -0.469 0.000 1.398 142 C CA -0.959 57.629 59.018 -0.717 0.000 1.339 142 C CB 1.062 28.646 27.740 -0.260 0.000 1.668 142 C HN 1.035 nan 8.230 nan 0.000 0.462 143 H N 1.196 120.044 119.070 -0.370 0.000 2.680 143 H HA 0.471 5.026 4.556 -0.000 0.000 0.224 143 H C 0.869 176.083 175.328 -0.190 0.000 1.866 143 H CA 0.069 56.008 56.048 -0.181 0.000 1.302 143 H CB 0.290 30.011 29.762 -0.069 0.000 1.709 143 H HN 0.917 nan 8.280 nan 0.000 0.537 144 A N 1.968 124.596 122.820 -0.320 0.000 2.505 144 A HA -0.018 4.301 4.320 -0.001 0.000 0.271 144 A C 1.571 179.021 177.584 -0.224 0.000 1.112 144 A CA -0.167 51.478 52.037 -0.653 0.000 0.781 144 A CB -0.073 18.418 19.000 -0.847 0.000 1.059 144 A HN 0.647 nan 8.150 nan 0.000 0.508 145 T N 2.738 117.271 114.554 -0.034 0.000 2.570 145 T HA -0.222 4.128 4.350 -0.001 0.000 0.266 145 T C 1.777 176.516 174.700 0.064 0.000 1.071 145 T CA 2.072 64.216 62.100 0.072 0.000 1.172 145 T CB -0.347 68.607 68.868 0.144 0.000 0.864 145 T HN 0.786 nan 8.240 nan 0.000 0.421 146 N N 0.890 119.623 118.700 0.056 0.000 2.188 146 N HA -0.015 4.725 4.740 -0.001 0.000 0.184 146 N C 1.803 177.371 175.510 0.097 0.000 1.018 146 N CA 0.680 53.778 53.050 0.080 0.000 0.858 146 N CB -0.361 38.171 38.487 0.075 0.000 0.989 146 N HN 0.136 nan 8.380 nan 0.000 0.426 147 L N 1.838 123.081 121.223 0.034 0.000 2.042 147 L HA -0.055 4.284 4.340 -0.001 0.000 0.210 147 L C 2.222 179.163 176.870 0.119 0.000 1.076 147 L CA 1.080 55.957 54.840 0.061 0.000 0.749 147 L CB -0.982 41.021 42.059 -0.093 0.000 0.893 147 L HN 0.120 nan 8.230 nan 0.000 0.432 148 I N -0.939 119.692 120.570 0.103 0.000 2.179 148 I HA -0.316 3.853 4.170 -0.001 0.000 0.242 148 I C 2.582 178.930 176.117 0.385 0.000 1.088 148 I CA 1.255 62.680 61.300 0.208 0.000 1.357 148 I CB -0.541 37.582 38.000 0.205 0.000 1.051 148 I HN 0.215 nan 8.210 nan 0.000 0.409 149 A N 0.992 123.998 122.820 0.309 0.000 1.908 149 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 149 A C 2.306 180.124 177.584 0.390 0.000 1.181 149 A CA 1.511 53.742 52.037 0.324 0.000 0.627 149 A CB -0.971 18.127 19.000 0.163 0.000 0.818 149 A HN 0.409 nan 8.150 nan 0.000 0.445 150 L N 0.143 121.552 121.223 0.311 0.000 2.131 150 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 150 L C 2.810 179.898 176.870 0.362 0.000 1.092 150 L CA 1.700 56.708 54.840 0.280 0.000 0.759 150 L CB -0.958 41.240 42.059 0.231 0.000 0.903 150 L HN 0.682 nan 8.230 nan 0.000 0.435 151 T N -4.046 110.748 114.554 0.401 0.000 3.098 151 T HA -0.182 4.168 4.350 -0.001 0.000 0.266 151 T C 1.240 176.034 174.700 0.157 0.000 1.145 151 T CA 0.839 63.069 62.100 0.218 0.000 1.092 151 T CB -0.406 68.373 68.868 -0.147 0.000 0.908 151 T HN 0.309 nan 8.240 nan 0.000 0.526 152 Y N -0.468 120.022 120.300 0.318 0.000 2.457 152 Y HA 0.536 5.086 4.550 -0.001 0.000 0.263 152 Y C 1.967 177.953 175.900 0.142 0.000 1.164 152 Y CA -0.501 57.777 58.100 0.298 0.000 1.274 152 Y CB 0.578 39.147 38.460 0.182 0.000 1.097 152 Y HN 0.177 nan 8.280 nan 0.000 0.523 153 V N -1.201 118.842 119.914 0.215 0.000 3.332 153 V HA 0.183 4.302 4.120 -0.001 0.000 0.263 153 V C 0.172 176.225 176.094 -0.068 0.000 1.562 153 V CA 0.057 62.389 62.300 0.054 0.000 1.040 153 V CB 0.690 32.538 31.823 0.042 0.000 0.857 153 V HN -0.022 nan 8.190 nan 0.000 0.428 154 L N 0.480 121.657 121.223 -0.076 0.000 2.358 154 L HA 0.485 4.825 4.340 -0.001 0.000 0.268 154 L C 0.396 177.242 176.870 -0.041 0.000 1.032 154 L CA -0.386 54.341 54.840 -0.188 0.000 0.805 154 L CB 1.373 43.135 42.059 -0.495 0.000 1.253 154 L HN 0.123 nan 8.230 nan 0.000 0.452 155 E N 1.230 121.400 120.200 -0.050 0.000 2.415 155 E HA -0.043 4.307 4.350 -0.001 0.000 0.260 155 E C -0.360 176.312 176.600 0.120 0.000 1.016 155 E CA 0.033 56.446 56.400 0.021 0.000 0.924 155 E CB 0.259 29.957 29.700 -0.004 0.000 0.961 155 E HN 0.455 nan 8.360 nan 0.000 0.459 156 N N 4.609 123.374 118.700 0.108 0.000 2.971 156 N HA -0.006 4.734 4.740 -0.001 0.000 0.294 156 N C -1.178 174.354 175.510 0.037 0.000 1.210 156 N CA -0.014 53.093 53.050 0.096 0.000 1.157 156 N CB 0.208 38.680 38.487 -0.026 0.000 1.450 156 N HN 0.374 nan 8.380 nan 0.000 0.527 157 D N -0.830 119.620 120.400 0.084 0.000 2.787 157 D HA 0.192 4.832 4.640 -0.001 0.000 0.246 157 D C 0.883 177.186 176.300 0.006 0.000 1.150 157 D CA -0.618 53.393 54.000 0.019 0.000 0.864 157 D CB 1.363 42.175 40.800 0.019 0.000 1.481 157 D HN -0.093 nan 8.370 nan 0.000 0.509 158 T N 2.077 116.593 114.554 -0.064 0.000 2.624 158 T HA -0.232 4.117 4.350 -0.001 0.000 0.268 158 T C 1.840 176.479 174.700 -0.101 0.000 1.041 158 T CA 2.015 64.038 62.100 -0.128 0.000 1.159 158 T CB -0.340 68.433 68.868 -0.157 0.000 0.863 158 T HN 0.588 nan 8.240 nan 0.000 0.434 159 A N 0.837 123.618 122.820 -0.065 0.000 1.898 159 A HA -0.026 4.293 4.320 -0.001 0.000 0.216 159 A C 2.663 180.198 177.584 -0.083 0.000 1.181 159 A CA 1.808 53.797 52.037 -0.080 0.000 0.620 159 A CB -0.974 18.005 19.000 -0.035 0.000 0.819 159 A HN 0.479 nan 8.150 nan 0.000 0.442 160 V N -2.664 117.232 119.914 -0.031 0.000 2.591 160 V HA -0.082 4.037 4.120 -0.001 0.000 0.249 160 V C 2.092 178.162 176.094 -0.039 0.000 1.053 160 V CA 1.992 64.269 62.300 -0.038 0.000 1.068 160 V CB -0.717 31.086 31.823 -0.035 0.000 0.689 160 V HN 0.363 nan 8.190 nan 0.000 0.462 161 F N 2.054 121.928 119.950 -0.127 0.000 2.113 161 F HA -0.053 4.473 4.527 -0.001 0.000 0.297 161 F C 2.587 178.279 175.800 -0.181 0.000 1.103 161 F CA 2.430 60.356 58.000 -0.124 0.000 1.248 161 F CB -0.754 38.166 39.000 -0.133 0.000 0.999 161 F HN 0.165 nan 8.300 nan 0.000 0.475 162 T N -0.262 114.248 114.554 -0.074 0.000 2.684 162 T HA -0.275 4.075 4.350 -0.001 0.000 0.267 162 T C 1.983 176.326 174.700 -0.596 0.000 1.036 162 T CA 1.841 63.707 62.100 -0.389 0.000 1.148 162 T CB -0.308 68.185 68.868 -0.625 0.000 0.863 162 T HN 0.110 nan 8.240 nan 0.000 0.436 163 R N 0.933 121.188 120.500 -0.409 0.000 2.075 163 R HA -0.048 4.291 4.340 -0.001 0.000 0.232 163 R C 2.436 178.726 176.300 -0.017 0.000 1.126 163 R CA 1.329 57.313 56.100 -0.193 0.000 0.963 163 R CB -0.460 29.816 30.300 -0.040 0.000 0.858 163 R HN 0.171 nan 8.270 nan 0.000 0.435 164 Q N 0.549 120.327 119.800 -0.036 0.000 2.061 164 Q HA -0.106 4.234 4.340 -0.001 0.000 0.204 164 Q C 2.214 178.255 176.000 0.068 0.000 0.984 164 Q CA 1.752 57.561 55.803 0.011 0.000 0.846 164 Q CB -0.342 28.357 28.738 -0.065 0.000 0.902 164 Q HN 0.431 nan 8.270 nan 0.000 0.421 165 L N -1.349 119.932 121.223 0.097 0.000 2.093 165 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 165 L C 2.214 179.271 176.870 0.310 0.000 1.085 165 L CA 0.754 55.735 54.840 0.235 0.000 0.755 165 L CB -0.499 41.780 42.059 0.367 0.000 0.904 165 L HN 0.282 nan 8.230 nan 0.000 0.435 166 W N 0.954 122.318 121.300 0.107 0.000 2.363 166 W HA -0.145 4.515 4.660 -0.000 0.000 0.296 166 W C 2.487 178.986 176.519 -0.033 0.000 1.212 166 W CA 0.868 58.191 57.345 -0.037 0.000 1.260 166 W CB -0.646 28.791 29.460 -0.039 0.000 1.131 166 W HN 0.273 nan 8.180 nan 0.000 0.530 167 E N -1.223 119.114 120.200 0.228 0.000 2.208 167 E HA -0.048 4.302 4.350 -0.001 0.000 0.193 167 E C 2.341 178.980 176.600 0.065 0.000 0.988 167 E CA 0.951 57.423 56.400 0.120 0.000 0.828 167 E CB -0.583 29.174 29.700 0.095 0.000 0.763 167 E HN 0.187 nan 8.360 nan 0.000 0.478 168 G N 0.125 108.966 108.800 0.069 0.000 2.776 168 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.209 168 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.209 168 G C 0.239 175.159 174.900 0.033 0.000 1.145 168 G CA 0.146 45.264 45.100 0.030 0.000 0.791 168 G HN 0.023 nan 8.290 nan 0.000 0.530 169 S N -1.970 113.753 115.700 0.038 0.000 2.582 169 S HA 0.225 4.695 4.470 -0.001 0.000 0.296 169 S C 0.837 175.421 174.600 -0.026 0.000 1.118 169 S CA -0.512 57.696 58.200 0.014 0.000 0.947 169 S CB 0.970 64.190 63.200 0.034 0.000 1.131 169 S HN 0.083 nan 8.310 nan 0.000 0.453 170 T N 2.507 117.035 114.554 -0.044 0.000 2.680 170 T HA -0.236 4.113 4.350 -0.001 0.000 0.268 170 T C 1.890 176.492 174.700 -0.164 0.000 1.033 170 T CA 2.177 64.225 62.100 -0.086 0.000 1.152 170 T CB -0.291 68.537 68.868 -0.068 0.000 0.859 170 T HN 0.858 nan 8.240 nan 0.000 0.452 171 E N 0.437 120.539 120.200 -0.164 0.000 2.338 171 E HA -0.105 4.245 4.350 -0.001 0.000 0.197 171 E C 2.159 178.573 176.600 -0.309 0.000 1.007 171 E CA 1.029 57.283 56.400 -0.243 0.000 0.849 171 E CB -0.832 28.775 29.700 -0.154 0.000 0.774 171 E HN 0.511 nan 8.360 nan 0.000 0.506 172 C N 1.402 120.522 119.300 -0.300 0.000 2.401 172 C HA -0.139 4.320 4.460 -0.001 0.000 0.276 172 C C 2.495 176.981 174.990 -0.840 0.000 1.233 172 C CA 0.552 59.214 59.018 -0.593 0.000 1.753 172 C CB -1.133 26.371 27.740 -0.393 0.000 2.029 172 C HN 0.550 nan 8.230 nan 0.000 0.478 173 L N 1.215 121.991 121.223 -0.746 0.000 2.042 173 L HA -0.100 4.240 4.340 -0.001 0.000 0.210 173 L C 2.436 178.950 176.870 -0.593 0.000 1.076 173 L CA 2.092 56.299 54.840 -1.056 0.000 0.749 173 L CB -1.143 40.296 42.059 -1.032 0.000 0.893 173 L HN 0.255 nan 8.230 nan 0.000 0.432 174 V N -0.828 118.794 119.914 -0.487 0.000 2.358 174 V HA -0.202 3.917 4.120 -0.001 0.000 0.246 174 V C 2.691 178.652 176.094 -0.222 0.000 1.047 174 V CA 1.359 63.439 62.300 -0.367 0.000 1.035 174 V CB -0.417 31.068 31.823 -0.564 0.000 0.658 174 V HN 0.274 nan 8.190 nan 0.000 0.452 175 V N -0.003 119.775 119.914 -0.226 0.000 2.453 175 V HA -0.065 4.054 4.120 -0.001 0.000 0.247 175 V C 1.097 177.272 176.094 0.135 0.000 1.048 175 V CA 1.592 63.873 62.300 -0.032 0.000 1.049 175 V CB -0.528 31.319 31.823 0.039 0.000 0.672 175 V HN 0.725 nan 8.190 nan 0.000 0.457 176 F N -1.151 118.861 119.950 0.103 0.000 2.584 176 F HA 0.542 5.069 4.527 -0.001 0.000 0.328 176 F C -1.925 174.063 175.800 0.313 0.000 1.407 176 F CA -2.683 55.428 58.000 0.184 0.000 1.145 176 F CB 0.073 39.184 39.000 0.184 0.000 1.440 176 F HN -0.057 nan 8.300 nan 0.000 0.580 177 P HA -0.140 nan 4.420 nan 0.000 0.222 177 P C 0.416 177.972 177.300 0.425 0.000 1.147 177 P CA 1.303 64.518 63.100 0.191 0.000 0.790 177 P CB 0.378 32.096 31.700 0.030 0.000 0.780 178 D N -0.415 120.212 120.400 0.379 0.000 2.349 178 D HA 0.157 4.796 4.640 -0.001 0.000 0.224 178 D C 1.450 178.045 176.300 0.491 0.000 1.029 178 D CA 0.920 55.132 54.000 0.354 0.000 0.879 178 D CB -0.101 40.825 40.800 0.210 0.000 0.906 178 D HN 0.180 nan 8.370 nan 0.000 0.528 179 G N 0.484 109.618 108.800 0.557 0.000 2.741 179 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.222 179 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.222 179 G C -0.418 174.549 174.900 0.112 0.000 1.364 179 G CA -0.231 45.072 45.100 0.339 0.000 0.866 179 G HN 0.554 nan 8.290 nan 0.000 0.555 180 V N 0.401 120.198 119.914 -0.195 0.000 2.444 180 V HA 0.843 4.963 4.120 -0.001 0.000 0.294 180 V C 0.762 176.508 176.094 -0.580 0.000 1.022 180 V CA 0.705 62.787 62.300 -0.363 0.000 0.850 180 V CB 1.247 32.845 31.823 -0.374 0.000 0.992 180 V HN 2.288 nan 8.190 nan 0.000 0.426 181 G N 6.930 115.301 108.800 -0.716 0.000 2.415 181 G HA2 0.576 4.536 3.960 -0.001 0.000 0.269 181 G HA3 0.576 4.536 3.960 -0.001 0.000 0.269 181 G C -0.516 174.177 174.900 -0.345 0.000 1.209 181 G CA -0.586 44.151 45.100 -0.605 0.000 0.835 181 G HN 0.780 nan 8.290 nan 0.000 0.534 182 I N 2.104 122.503 120.570 -0.284 0.000 2.406 182 I HA 0.379 4.549 4.170 -0.001 0.000 0.290 182 I C 0.118 176.128 176.117 -0.177 0.000 0.999 182 I CA -0.702 60.437 61.300 -0.268 0.000 1.124 182 I CB 1.309 39.131 38.000 -0.297 0.000 1.289 182 I HN 0.228 nan 8.210 nan 0.000 0.441 183 L N 6.542 127.668 121.223 -0.162 0.000 2.416 183 L HA 0.506 4.846 4.340 -0.001 0.000 0.262 183 L C -1.974 174.789 176.870 -0.177 0.000 1.093 183 L CA -1.655 53.086 54.840 -0.165 0.000 0.801 183 L CB 1.320 43.251 42.059 -0.215 0.000 1.191 183 L HN 0.361 nan 8.230 nan 0.000 0.459 184 P HA -0.062 nan 4.420 nan 0.000 0.274 184 P C -0.990 176.245 177.300 -0.110 0.000 1.246 184 P CA -0.484 62.562 63.100 -0.090 0.000 0.795 184 P CB 0.390 32.062 31.700 -0.047 0.000 1.006 185 W N 3.027 124.210 121.300 -0.194 0.000 2.257 185 W HA 0.203 4.863 4.660 -0.000 0.000 0.337 185 W C -0.589 175.821 176.519 -0.181 0.000 1.321 185 W CA 0.542 57.783 57.345 -0.174 0.000 1.267 185 W CB 0.099 29.574 29.460 0.024 0.000 1.187 185 W HN 0.224 nan 8.180 nan 0.000 0.565 186 M N 5.173 124.074 119.600 -1.165 0.000 2.631 186 M HA 0.257 4.736 4.480 -0.001 0.000 0.288 186 M C -0.777 174.540 176.300 -1.639 0.000 1.260 186 M CA -1.373 53.292 55.300 -1.058 0.000 0.842 186 M CB 1.632 33.803 32.600 -0.716 0.000 1.743 186 M HN -0.053 nan 8.290 nan 0.000 0.461 187 V N 3.894 123.245 119.914 -0.938 0.000 2.529 187 V HA 0.124 4.243 4.120 -0.001 0.000 0.292 187 V C -1.833 173.945 176.094 -0.526 0.000 1.028 187 V CA -0.695 61.247 62.300 -0.595 0.000 1.074 187 V CB -0.193 31.535 31.823 -0.159 0.000 0.958 187 V HN 0.594 nan 8.190 nan 0.000 0.481 188 P HA 0.252 nan 4.420 nan 0.000 0.274 188 P C 0.692 177.938 177.300 -0.090 0.000 1.246 188 P CA 0.614 63.564 63.100 -0.250 0.000 0.795 188 P CB 0.933 32.701 31.700 0.113 0.000 1.006 189 G N -0.444 108.344 108.800 -0.020 0.000 2.143 189 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.248 189 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.248 189 G C 0.255 175.140 174.900 -0.026 0.000 0.991 189 G CA 0.505 45.623 45.100 0.030 0.000 0.689 189 G HN 0.947 nan 8.290 nan 0.000 0.522 190 T N -3.625 110.875 114.554 -0.090 0.000 2.949 190 T HA 0.641 4.991 4.350 -0.001 0.000 0.287 190 T C 0.727 175.373 174.700 -0.090 0.000 1.034 190 T CA 0.317 62.363 62.100 -0.091 0.000 1.018 190 T CB 1.897 70.687 68.868 -0.129 0.000 1.135 190 T HN -0.114 nan 8.240 nan 0.000 0.532 191 D N 0.037 120.395 120.400 -0.070 0.000 2.183 191 D HA 0.014 4.654 4.640 -0.001 0.000 0.203 191 D C 1.765 178.011 176.300 -0.091 0.000 0.969 191 D CA 0.872 54.836 54.000 -0.060 0.000 0.842 191 D CB 0.073 40.851 40.800 -0.037 0.000 0.957 191 D HN 0.670 nan 8.370 nan 0.000 0.484 192 E N 0.485 120.615 120.200 -0.116 0.000 2.047 192 E HA -0.094 4.256 4.350 -0.001 0.000 0.191 192 E C 1.994 178.471 176.600 -0.206 0.000 0.987 192 E CA 0.407 56.723 56.400 -0.140 0.000 0.799 192 E CB -0.179 29.439 29.700 -0.137 0.000 0.752 192 E HN 0.311 nan 8.360 nan 0.000 0.449 193 I N 0.349 120.743 120.570 -0.292 0.000 2.394 193 I HA -0.139 4.031 4.170 -0.001 0.000 0.251 193 I C 1.993 177.930 176.117 -0.299 0.000 1.136 193 I CA 1.150 62.183 61.300 -0.445 0.000 1.425 193 I CB -0.236 37.314 38.000 -0.751 0.000 1.079 193 I HN 0.200 nan 8.210 nan 0.000 0.425 194 G N -0.155 108.535 108.800 -0.184 0.000 2.433 194 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.216 194 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.216 194 G C 1.465 176.300 174.900 -0.109 0.000 1.186 194 G CA 0.764 45.795 45.100 -0.114 0.000 0.779 194 G HN 0.348 nan 8.290 nan 0.000 0.543 195 Q N 0.173 119.915 119.800 -0.097 0.000 2.061 195 Q HA 0.009 4.348 4.340 -0.001 0.000 0.204 195 Q C 2.890 178.835 176.000 -0.092 0.000 0.984 195 Q CA 2.035 57.791 55.803 -0.077 0.000 0.846 195 Q CB -0.448 28.249 28.738 -0.069 0.000 0.902 195 Q HN 0.443 nan 8.270 nan 0.000 0.421 196 A N -0.771 121.971 122.820 -0.129 0.000 1.933 196 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 196 A C 2.227 179.743 177.584 -0.113 0.000 1.175 196 A CA 1.954 53.914 52.037 -0.130 0.000 0.628 196 A CB -0.904 17.987 19.000 -0.182 0.000 0.814 196 A HN 0.436 nan 8.150 nan 0.000 0.444 197 T N 0.179 114.653 114.554 -0.133 0.000 2.737 197 T HA 0.024 4.374 4.350 -0.001 0.000 0.265 197 T C 2.253 176.878 174.700 -0.125 0.000 1.038 197 T CA 1.482 63.502 62.100 -0.134 0.000 1.144 197 T CB -0.440 68.279 68.868 -0.249 0.000 0.866 197 T HN 0.590 nan 8.240 nan 0.000 0.434 198 A N 1.217 123.973 122.820 -0.106 0.000 1.933 198 A HA -0.156 4.163 4.320 -0.001 0.000 0.218 198 A C 2.327 179.886 177.584 -0.042 0.000 1.175 198 A CA 1.350 53.349 52.037 -0.064 0.000 0.628 198 A CB -0.607 18.372 19.000 -0.035 0.000 0.814 198 A HN 0.409 nan 8.150 nan 0.000 0.444 199 Q N -0.755 119.018 119.800 -0.044 0.000 2.050 199 Q HA -0.174 4.166 4.340 -0.001 0.000 0.202 199 Q C 1.920 177.909 176.000 -0.019 0.000 0.980 199 Q CA 1.470 57.254 55.803 -0.031 0.000 0.840 199 Q CB -0.167 28.548 28.738 -0.038 0.000 0.898 199 Q HN 0.648 nan 8.270 nan 0.000 0.424 200 E N -0.016 120.179 120.200 -0.009 0.000 2.153 200 E HA -0.133 4.216 4.350 -0.001 0.000 0.194 200 E C 1.832 178.469 176.600 0.062 0.000 0.988 200 E CA 0.663 57.098 56.400 0.058 0.000 0.811 200 E CB -0.058 29.668 29.700 0.043 0.000 0.746 200 E HN 0.347 nan 8.360 nan 0.000 0.466 201 M N 0.585 120.186 119.600 0.001 0.000 2.539 201 M HA -0.122 4.358 4.480 -0.001 0.000 0.261 201 M C 1.715 178.001 176.300 -0.024 0.000 1.069 201 M CA 1.145 56.441 55.300 -0.007 0.000 1.081 201 M CB -0.599 31.984 32.600 -0.029 0.000 1.412 201 M HN 0.117 nan 8.290 nan 0.000 0.482 202 Q N -0.414 119.361 119.800 -0.041 0.000 2.311 202 Q HA -0.094 4.246 4.340 -0.001 0.000 0.203 202 Q C 1.401 177.336 176.000 -0.109 0.000 0.954 202 Q CA 0.914 56.685 55.803 -0.053 0.000 0.885 202 Q CB 0.168 28.880 28.738 -0.044 0.000 0.963 202 Q HN 0.484 nan 8.270 nan 0.000 0.471 203 K N -1.036 119.235 120.400 -0.215 0.000 2.425 203 K HA 0.162 4.482 4.320 -0.001 0.000 0.201 203 K C -0.401 175.823 176.600 -0.627 0.000 1.128 203 K CA 0.164 56.181 56.287 -0.450 0.000 1.000 203 K CB 0.840 32.971 32.500 -0.615 0.000 0.961 203 K HN 0.148 nan 8.250 nan 0.000 0.555 204 H N -1.680 117.397 119.070 0.011 0.000 2.928 204 H HA 0.145 4.701 4.556 -0.001 0.000 0.371 204 H C 0.273 175.605 175.328 0.006 0.000 1.186 204 H CA -0.689 55.369 56.048 0.018 0.000 1.134 204 H CB 1.967 31.720 29.762 -0.015 0.000 1.824 204 H HN -0.077 nan 8.280 nan 0.000 0.554 205 S N 0.790 116.577 115.700 0.145 0.000 2.535 205 S HA 0.193 4.662 4.470 -0.001 0.000 0.214 205 S C -0.036 174.571 174.600 0.012 0.000 0.980 205 S CA -0.010 58.233 58.200 0.072 0.000 0.907 205 S CB 0.322 63.574 63.200 0.087 0.000 0.790 205 S HN 0.191 nan 8.310 nan 0.000 0.510 206 L N 2.104 123.316 121.223 -0.019 0.000 2.385 206 L HA 0.686 5.026 4.340 -0.001 0.000 0.273 206 L C -1.078 175.702 176.870 -0.149 0.000 0.990 206 L CA -0.932 53.824 54.840 -0.140 0.000 0.821 206 L CB 1.943 43.822 42.059 -0.299 0.000 1.279 206 L HN 0.081 nan 8.230 nan 0.000 0.412 207 V N 4.998 124.817 119.914 -0.160 0.000 2.638 207 V HA 0.515 4.635 4.120 -0.001 0.000 0.306 207 V C -0.233 175.735 176.094 -0.208 0.000 1.052 207 V CA -0.677 61.520 62.300 -0.170 0.000 0.885 207 V CB 2.295 34.042 31.823 -0.126 0.000 0.999 207 V HN 0.511 nan 8.190 nan 0.000 0.424 208 L N 3.352 124.433 121.223 -0.237 0.000 2.322 208 L HA 0.534 4.874 4.340 -0.001 0.000 0.279 208 L C -1.219 175.648 176.870 -0.005 0.000 1.036 208 L CA -0.369 54.328 54.840 -0.239 0.000 0.807 208 L CB 1.758 43.534 42.059 -0.472 0.000 1.226 208 L HN 0.592 nan 8.230 nan 0.000 0.433 209 W N 3.534 124.674 121.300 -0.267 0.000 2.338 209 W HA 0.391 5.051 4.660 -0.000 0.000 0.315 209 W C -2.181 174.176 176.519 -0.269 0.000 1.005 209 W CA -3.120 54.050 57.345 -0.291 0.000 1.380 209 W CB 0.462 29.731 29.460 -0.319 0.000 1.235 209 W HN 0.157 nan 8.180 nan 0.000 0.409 210 P HA -0.103 nan 4.420 nan 0.000 0.263 210 P C 0.061 177.079 177.300 -0.469 0.000 1.168 210 P CA 0.816 63.531 63.100 -0.642 0.000 0.759 210 P CB 0.089 31.140 31.700 -1.082 0.000 0.782 211 F N -1.673 118.259 119.950 -0.030 0.000 3.069 211 F HA -0.315 4.212 4.527 -0.001 0.000 0.285 211 F C 1.095 177.051 175.800 0.259 0.000 0.827 211 F CA 1.006 59.036 58.000 0.051 0.000 1.108 211 F CB -2.193 36.827 39.000 0.034 0.000 1.252 211 F HN 0.616 nan 8.300 nan 0.000 0.483 212 H N -1.615 117.564 119.070 0.182 0.000 1.997 212 H HA 0.558 5.114 4.556 -0.001 0.000 0.148 212 H C 1.258 176.590 175.328 0.008 0.000 1.058 212 H CA 0.405 56.529 56.048 0.127 0.000 1.092 212 H CB 1.284 31.209 29.762 0.273 0.000 0.873 212 H HN 0.222 nan 8.280 nan 0.000 0.301 213 G N 0.773 109.747 108.800 0.289 0.000 2.392 213 G HA2 0.336 4.295 3.960 -0.001 0.000 0.260 213 G HA3 0.336 4.295 3.960 -0.001 0.000 0.260 213 G C -1.950 172.914 174.900 -0.061 0.000 1.226 213 G CA 0.070 45.235 45.100 0.109 0.000 0.913 213 G HN 0.391 nan 8.290 nan 0.000 0.483 214 V N -0.711 119.098 119.914 -0.175 0.000 3.102 214 V HA 0.925 5.045 4.120 -0.001 0.000 0.312 214 V C -1.646 174.288 176.094 -0.267 0.000 1.135 214 V CA -1.001 61.150 62.300 -0.248 0.000 1.022 214 V CB 1.996 33.625 31.823 -0.323 0.000 1.056 214 V HN 0.707 nan 8.190 nan 0.000 0.436 215 F N 2.010 121.706 119.950 -0.423 0.000 2.540 215 F HA 0.872 5.399 4.527 -0.000 0.000 0.317 215 F C 0.553 176.183 175.800 -0.284 0.000 1.104 215 F CA -0.074 57.694 58.000 -0.386 0.000 0.913 215 F CB 2.402 41.090 39.000 -0.520 0.000 1.170 215 F HN 0.703 nan 8.300 nan 0.000 0.450 216 G N 0.611 109.349 108.800 -0.102 0.000 2.574 216 G HA2 0.568 4.528 3.960 -0.001 0.000 0.299 216 G HA3 0.568 4.528 3.960 -0.001 0.000 0.299 216 G C -1.730 173.156 174.900 -0.023 0.000 1.298 216 G CA -0.808 44.250 45.100 -0.069 0.000 0.952 216 G HN 0.600 nan 8.290 nan 0.000 0.477 217 S N -1.259 114.441 115.700 0.000 0.000 2.542 217 S HA 0.921 5.391 4.470 -0.001 0.000 0.293 217 S C -0.020 174.614 174.600 0.057 0.000 1.089 217 S CA 0.179 58.390 58.200 0.018 0.000 0.961 217 S CB 1.664 64.866 63.200 0.004 0.000 1.062 217 S HN 1.806 nan 8.310 nan 0.000 0.483 218 G N 2.450 111.300 108.800 0.084 0.000 2.506 218 G HA2 0.497 4.456 3.960 -0.001 0.000 0.292 218 G HA3 0.497 4.456 3.960 -0.001 0.000 0.292 218 G C -2.890 172.079 174.900 0.116 0.000 1.425 218 G CA -0.852 44.307 45.100 0.099 0.000 0.788 218 G HN 0.404 nan 8.290 nan 0.000 0.490 219 P HA 0.071 nan 4.420 nan 0.000 0.219 219 P C 0.995 178.366 177.300 0.119 0.000 1.150 219 P CA 1.646 64.807 63.100 0.102 0.000 0.814 219 P CB 0.174 31.920 31.700 0.076 0.000 0.787 220 T N -4.919 109.711 114.554 0.127 0.000 2.865 220 T HA 0.365 4.715 4.350 -0.001 0.000 0.294 220 T C 0.758 175.564 174.700 0.176 0.000 1.119 220 T CA -0.820 61.368 62.100 0.147 0.000 1.007 220 T CB 0.737 69.667 68.868 0.104 0.000 1.225 220 T HN -0.309 nan 8.240 nan 0.000 0.515 221 L N 0.931 122.276 121.223 0.203 0.000 2.012 221 L HA 0.006 4.345 4.340 -0.001 0.000 0.210 221 L C 2.182 179.175 176.870 0.206 0.000 1.073 221 L CA 1.884 56.849 54.840 0.209 0.000 0.748 221 L CB -1.385 40.796 42.059 0.204 0.000 0.891 221 L HN 0.761 nan 8.230 nan 0.000 0.431 222 D N -0.700 119.793 120.400 0.156 0.000 2.117 222 D HA -0.148 4.492 4.640 -0.001 0.000 0.197 222 D C 2.105 178.523 176.300 0.197 0.000 0.987 222 D CA 0.915 55.003 54.000 0.147 0.000 0.829 222 D CB 0.121 40.972 40.800 0.086 0.000 0.961 222 D HN 0.421 nan 8.370 nan 0.000 0.460 223 E N 0.098 120.395 120.200 0.162 0.000 2.152 223 E HA -0.072 4.278 4.350 -0.001 0.000 0.192 223 E C 2.029 178.733 176.600 0.173 0.000 0.983 223 E CA 0.822 57.315 56.400 0.155 0.000 0.818 223 E CB -0.350 29.422 29.700 0.120 0.000 0.758 223 E HN 0.262 nan 8.360 nan 0.000 0.467 224 T N 1.443 116.106 114.554 0.183 0.000 2.737 224 T HA -0.117 4.233 4.350 -0.001 0.000 0.265 224 T C 1.620 176.432 174.700 0.187 0.000 1.038 224 T CA 0.929 63.124 62.100 0.159 0.000 1.144 224 T CB -0.474 68.487 68.868 0.156 0.000 0.866 224 T HN 0.146 nan 8.240 nan 0.000 0.434 225 F N 2.012 122.035 119.950 0.122 0.000 2.126 225 F HA -0.020 4.507 4.527 -0.000 0.000 0.299 225 F C 2.432 178.333 175.800 0.169 0.000 1.096 225 F CA 1.406 59.505 58.000 0.165 0.000 1.255 225 F CB -0.625 38.474 39.000 0.165 0.000 0.997 225 F HN 0.196 nan 8.300 nan 0.000 0.479 226 G N 0.359 109.406 108.800 0.411 0.000 2.432 226 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.219 226 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.219 226 G C 1.523 176.524 174.900 0.169 0.000 1.135 226 G CA 0.977 46.255 45.100 0.297 0.000 0.767 226 G HN 0.441 nan 8.290 nan 0.000 0.550 227 L N 0.604 121.903 121.223 0.126 0.000 2.027 227 L HA 0.113 4.453 4.340 -0.001 0.000 0.206 227 L C 2.641 179.506 176.870 -0.008 0.000 1.074 227 L CA 1.425 56.323 54.840 0.096 0.000 0.745 227 L CB -0.424 41.682 42.059 0.079 0.000 0.898 227 L HN 0.241 nan 8.230 nan 0.000 0.433 228 I N -0.277 120.226 120.570 -0.111 0.000 2.252 228 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 228 I C 2.168 178.124 176.117 -0.268 0.000 1.102 228 I CA 1.551 62.682 61.300 -0.283 0.000 1.385 228 I CB -0.501 37.249 38.000 -0.415 0.000 1.064 228 I HN 0.344 nan 8.210 nan 0.000 0.414 229 D N 0.546 120.868 120.400 -0.130 0.000 2.149 229 D HA -0.157 4.482 4.640 -0.001 0.000 0.198 229 D C 2.093 178.456 176.300 0.105 0.000 0.990 229 D CA 1.469 55.525 54.000 0.092 0.000 0.839 229 D CB 0.059 41.009 40.800 0.249 0.000 0.948 229 D HN 0.194 nan 8.370 nan 0.000 0.460 230 T N -0.339 114.288 114.554 0.122 0.000 2.674 230 T HA -0.105 4.245 4.350 -0.001 0.000 0.265 230 T C 1.965 176.791 174.700 0.210 0.000 1.039 230 T CA 1.698 63.910 62.100 0.186 0.000 1.150 230 T CB -0.558 68.465 68.868 0.258 0.000 0.864 230 T HN 0.233 nan 8.240 nan 0.000 0.427 231 A N 1.420 124.325 122.820 0.141 0.000 1.940 231 A HA -0.146 4.174 4.320 -0.001 0.000 0.219 231 A C 2.190 179.770 177.584 -0.007 0.000 1.176 231 A CA 2.059 54.111 52.037 0.025 0.000 0.631 231 A CB -0.582 18.207 19.000 -0.351 0.000 0.814 231 A HN 0.496 nan 8.150 nan 0.000 0.446 232 E N 0.012 120.158 120.200 -0.089 0.000 2.208 232 E HA -0.151 4.199 4.350 -0.001 0.000 0.193 232 E C 1.873 178.504 176.600 0.051 0.000 0.988 232 E CA 1.527 57.875 56.400 -0.088 0.000 0.828 232 E CB -0.105 29.425 29.700 -0.283 0.000 0.763 232 E HN 0.436 nan 8.360 nan 0.000 0.478 233 K N -0.040 120.418 120.400 0.096 0.000 2.062 233 K HA 0.032 4.352 4.320 -0.001 0.000 0.205 233 K C 2.169 178.820 176.600 0.085 0.000 1.051 233 K CA 1.559 57.911 56.287 0.109 0.000 0.941 233 K CB -0.896 31.673 32.500 0.116 0.000 0.719 233 K HN 0.080 nan 8.250 nan 0.000 0.440 234 S N -0.320 115.443 115.700 0.106 0.000 2.356 234 S HA -0.100 4.369 4.470 -0.001 0.000 0.223 234 S C 1.957 176.597 174.600 0.067 0.000 1.032 234 S CA 1.413 59.674 58.200 0.101 0.000 1.005 234 S CB -0.604 62.705 63.200 0.181 0.000 0.867 234 S HN 0.461 nan 8.310 nan 0.000 0.449 235 A N 0.882 123.749 122.820 0.077 0.000 1.908 235 A HA -0.189 4.131 4.320 -0.001 0.000 0.218 235 A C 2.163 179.774 177.584 0.046 0.000 1.181 235 A CA 1.948 54.026 52.037 0.069 0.000 0.627 235 A CB -1.026 18.022 19.000 0.080 0.000 0.818 235 A HN 0.738 nan 8.150 nan 0.000 0.445 236 Q N -0.268 119.563 119.800 0.051 0.000 2.096 236 Q HA -0.153 4.187 4.340 -0.001 0.000 0.204 236 Q C 1.981 177.987 176.000 0.010 0.000 0.982 236 Q CA 2.131 57.962 55.803 0.046 0.000 0.850 236 Q CB -0.254 28.524 28.738 0.068 0.000 0.901 236 Q HN 0.421 nan 8.270 nan 0.000 0.422 237 V N 1.108 121.020 119.914 -0.003 0.000 2.261 237 V HA -0.303 3.816 4.120 -0.001 0.000 0.246 237 V C 2.392 178.413 176.094 -0.122 0.000 1.047 237 V CA 1.779 64.054 62.300 -0.042 0.000 1.015 237 V CB -0.627 31.178 31.823 -0.030 0.000 0.642 237 V HN 0.406 nan 8.190 nan 0.000 0.446 238 L N -0.328 120.797 121.223 -0.163 0.000 2.013 238 L HA -0.194 4.145 4.340 -0.001 0.000 0.212 238 L C 2.490 179.138 176.870 -0.369 0.000 1.073 238 L CA 1.328 55.921 54.840 -0.411 0.000 0.753 238 L CB -0.866 41.014 42.059 -0.299 0.000 0.890 238 L HN 0.201 nan 8.230 nan 0.000 0.432 239 V N -0.126 119.738 119.914 -0.083 0.000 2.407 239 V HA -0.293 3.827 4.120 -0.001 0.000 0.248 239 V C 2.492 178.582 176.094 -0.006 0.000 1.055 239 V CA 1.802 64.121 62.300 0.032 0.000 1.049 239 V CB -0.541 31.326 31.823 0.072 0.000 0.662 239 V HN 0.426 nan 8.190 nan 0.000 0.455 240 K N -0.381 119.992 120.400 -0.045 0.000 2.025 240 K HA -0.105 4.215 4.320 -0.001 0.000 0.207 240 K C 2.062 178.626 176.600 -0.060 0.000 1.049 240 K CA 1.314 57.581 56.287 -0.033 0.000 0.933 240 K CB -0.409 32.074 32.500 -0.028 0.000 0.714 240 K HN 0.308 nan 8.250 nan 0.000 0.438 241 V N 0.809 120.633 119.914 -0.151 0.000 2.287 241 V HA -0.283 3.836 4.120 -0.001 0.000 0.248 241 V C 1.948 177.987 176.094 -0.092 0.000 1.053 241 V CA 1.747 63.944 62.300 -0.171 0.000 1.027 241 V CB -0.668 30.980 31.823 -0.292 0.000 0.646 241 V HN 0.311 nan 8.190 nan 0.000 0.447 242 Y N 0.258 120.558 120.300 -0.001 0.000 2.224 242 Y HA -0.192 4.358 4.550 -0.000 0.000 0.289 242 Y C 2.784 178.684 175.900 0.000 0.000 1.146 242 Y CA 1.027 59.125 58.100 -0.004 0.000 1.182 242 Y CB -0.326 38.129 38.460 -0.008 0.000 0.983 242 Y HN 0.192 nan 8.280 nan 0.000 0.524 243 S N -0.098 115.684 115.700 0.136 0.000 2.474 243 S HA -0.112 4.358 4.470 -0.001 0.000 0.235 243 S C 1.522 176.153 174.600 0.053 0.000 0.997 243 S CA 0.965 59.212 58.200 0.078 0.000 0.949 243 S CB -0.217 63.013 63.200 0.051 0.000 0.766 243 S HN 0.436 nan 8.310 nan 0.000 0.517 244 M N 0.243 119.869 119.600 0.044 0.000 2.431 244 M HA 0.210 4.689 4.480 -0.001 0.000 0.237 244 M C 1.396 177.719 176.300 0.040 0.000 1.130 244 M CA 0.281 55.599 55.300 0.029 0.000 1.002 244 M CB 0.559 33.165 32.600 0.011 0.000 1.524 244 M HN 0.473 nan 8.290 nan 0.000 0.482 245 G N 0.104 108.943 108.800 0.064 0.000 2.211 245 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.201 245 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.201 245 G C 0.353 175.307 174.900 0.090 0.000 0.997 245 G CA -0.367 44.770 45.100 0.062 0.000 0.652 245 G HN 0.879 nan 8.290 nan 0.000 0.500 246 G N -0.743 108.135 108.800 0.129 0.000 2.570 246 G HA2 0.283 4.243 3.960 -0.001 0.000 0.686 246 G HA3 0.283 4.243 3.960 -0.001 0.000 0.686 246 G C -0.109 174.846 174.900 0.091 0.000 1.257 246 G CA -0.123 45.085 45.100 0.179 0.000 0.846 246 G HN 1.001 nan 8.290 nan 0.000 0.627 247 M N 1.086 120.743 119.600 0.096 0.000 2.269 247 M HA 0.185 4.665 4.480 -0.001 0.000 0.350 247 M C 1.647 177.970 176.300 0.039 0.000 1.429 247 M CA 0.580 55.906 55.300 0.043 0.000 1.063 247 M CB 0.876 33.506 32.600 0.050 0.000 1.841 247 M HN 0.712 nan 8.290 nan 0.000 0.455 248 K N 2.924 123.337 120.400 0.022 0.000 2.352 248 K HA 0.070 4.390 4.320 -0.001 0.000 0.194 248 K C 0.012 176.623 176.600 0.018 0.000 1.038 248 K CA 0.493 56.792 56.287 0.021 0.000 1.023 248 K CB 0.701 33.212 32.500 0.017 0.000 0.840 248 K HN 0.737 nan 8.250 nan 0.000 0.519 249 Q N -0.137 119.672 119.800 0.015 0.000 2.534 249 Q HA 0.358 4.697 4.340 -0.001 0.000 0.290 249 Q C -1.266 174.743 176.000 0.014 0.000 0.991 249 Q CA -0.744 55.068 55.803 0.015 0.000 0.783 249 Q CB 1.849 30.594 28.738 0.012 0.000 1.470 249 Q HN 0.017 nan 8.270 nan 0.000 0.406 250 T N -0.656 113.909 114.554 0.018 0.000 2.677 250 T HA 0.502 4.851 4.350 -0.001 0.000 0.305 250 T C -1.146 173.569 174.700 0.024 0.000 1.569 250 T CA -0.700 61.412 62.100 0.020 0.000 0.984 250 T CB 0.977 69.863 68.868 0.029 0.000 1.629 250 T HN 0.554 nan 8.240 nan 0.000 0.494 251 I N 3.568 124.155 120.570 0.030 0.000 2.517 251 I HA 0.263 4.433 4.170 -0.001 0.000 0.285 251 I C 1.185 177.328 176.117 0.043 0.000 1.106 251 I CA -0.193 61.126 61.300 0.030 0.000 1.402 251 I CB 0.925 38.943 38.000 0.029 0.000 1.399 251 I HN 0.661 nan 8.210 nan 0.000 0.535 252 S N 6.562 122.282 115.700 0.035 0.000 2.669 252 S HA 0.318 4.787 4.470 -0.001 0.000 0.270 252 S C 1.168 175.797 174.600 0.048 0.000 1.225 252 S CA -0.713 57.512 58.200 0.041 0.000 0.991 252 S CB 1.725 64.942 63.200 0.029 0.000 0.987 252 S HN 0.713 nan 8.310 nan 0.000 0.552 253 R N 0.511 121.044 120.500 0.055 0.000 2.103 253 R HA -0.176 4.164 4.340 -0.001 0.000 0.242 253 R C 2.214 178.536 176.300 0.037 0.000 1.142 253 R CA 2.067 58.204 56.100 0.062 0.000 0.960 253 R CB -0.650 29.688 30.300 0.063 0.000 0.858 253 R HN 0.955 nan 8.270 nan 0.000 0.439 254 E N 0.300 120.516 120.200 0.027 0.000 2.058 254 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 254 E C 1.674 178.279 176.600 0.007 0.000 0.997 254 E CA 1.621 58.031 56.400 0.016 0.000 0.801 254 E CB 0.064 29.773 29.700 0.015 0.000 0.746 254 E HN 0.465 nan 8.360 nan 0.000 0.450 255 E N 0.325 120.530 120.200 0.008 0.000 2.072 255 E HA -0.174 4.176 4.350 -0.001 0.000 0.191 255 E C 2.307 178.894 176.600 -0.021 0.000 0.985 255 E CA 0.983 57.382 56.400 -0.002 0.000 0.801 255 E CB -0.065 29.637 29.700 0.003 0.000 0.750 255 E HN 0.302 nan 8.360 nan 0.000 0.452 256 L N 0.642 121.849 121.223 -0.027 0.000 2.042 256 L HA -0.225 4.115 4.340 -0.001 0.000 0.210 256 L C 2.429 179.239 176.870 -0.101 0.000 1.076 256 L CA 1.052 55.837 54.840 -0.091 0.000 0.749 256 L CB -0.405 41.616 42.059 -0.063 0.000 0.893 256 L HN 0.165 nan 8.230 nan 0.000 0.432 257 I N -0.217 120.325 120.570 -0.046 0.000 2.179 257 I HA -0.289 3.880 4.170 -0.001 0.000 0.242 257 I C 2.795 178.894 176.117 -0.030 0.000 1.088 257 I CA 1.256 62.534 61.300 -0.037 0.000 1.357 257 I CB -0.469 37.527 38.000 -0.007 0.000 1.051 257 I HN 0.196 nan 8.210 nan 0.000 0.409 258 A N 0.492 123.302 122.820 -0.017 0.000 1.902 258 A HA -0.221 4.099 4.320 -0.001 0.000 0.217 258 A C 2.262 179.851 177.584 0.007 0.000 1.181 258 A CA 1.589 53.622 52.037 -0.007 0.000 0.623 258 A CB -0.832 18.167 19.000 -0.002 0.000 0.818 258 A HN 0.389 nan 8.150 nan 0.000 0.443 259 L N 0.047 121.273 121.223 0.005 0.000 2.046 259 L HA -0.048 4.292 4.340 -0.001 0.000 0.208 259 L C 2.419 179.335 176.870 0.077 0.000 1.077 259 L CA 2.326 57.198 54.840 0.055 0.000 0.747 259 L CB -0.941 41.090 42.059 -0.048 0.000 0.896 259 L HN 0.307 nan 8.230 nan 0.000 0.432 260 G N -1.124 107.654 108.800 -0.036 0.000 2.422 260 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.218 260 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.218 260 G C 1.719 176.628 174.900 0.014 0.000 1.146 260 G CA 0.686 45.762 45.100 -0.040 0.000 0.769 260 G HN 0.345 nan 8.290 nan 0.000 0.547 261 K N -0.016 120.384 120.400 -0.001 0.000 2.002 261 K HA -0.084 4.235 4.320 -0.001 0.000 0.209 261 K C 2.612 179.192 176.600 -0.034 0.000 1.048 261 K CA 1.258 57.537 56.287 -0.014 0.000 0.930 261 K CB -0.116 32.372 32.500 -0.020 0.000 0.714 261 K HN 0.158 nan 8.250 nan 0.000 0.438 262 R N 0.458 120.932 120.500 -0.043 0.000 2.120 262 R HA -0.102 4.238 4.340 -0.001 0.000 0.234 262 R C 1.324 177.403 176.300 -0.367 0.000 1.123 262 R CA 1.512 57.487 56.100 -0.207 0.000 0.975 262 R CB -0.280 29.870 30.300 -0.249 0.000 0.866 262 R HN 0.073 nan 8.270 nan 0.000 0.446 263 F N -0.058 119.857 119.950 -0.059 0.000 2.660 263 F HA 0.370 4.897 4.527 -0.001 0.000 0.302 263 F C 1.200 176.973 175.800 -0.046 0.000 1.103 263 F CA 0.298 58.266 58.000 -0.054 0.000 1.340 263 F CB 0.512 39.471 39.000 -0.068 0.000 1.048 263 F HN 0.247 nan 8.300 nan 0.000 0.551 264 G N 1.588 110.417 108.800 0.048 0.000 2.338 264 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.296 264 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.296 264 G C -0.504 174.420 174.900 0.041 0.000 1.040 264 G CA 0.218 45.333 45.100 0.025 0.000 1.004 264 G HN 0.247 nan 8.290 nan 0.000 0.509 265 V N -0.031 119.904 119.914 0.036 0.000 2.789 265 V HA 0.841 4.961 4.120 -0.001 0.000 0.311 265 V C 0.390 176.482 176.094 -0.004 0.000 1.073 265 V CA 0.067 62.377 62.300 0.017 0.000 0.921 265 V CB 2.415 34.244 31.823 0.010 0.000 1.009 265 V HN 0.884 nan 8.190 nan 0.000 0.426 266 T N 5.877 120.438 114.554 0.011 0.000 2.853 266 T HA 0.555 4.905 4.350 -0.001 0.000 0.317 266 T C -2.545 172.179 174.700 0.039 0.000 1.059 266 T CA -1.712 60.399 62.100 0.018 0.000 0.954 266 T CB 1.162 70.047 68.868 0.029 0.000 0.994 266 T HN 0.446 nan 8.240 nan 0.000 0.479 267 P HA 0.157 nan 4.420 nan 0.000 0.268 267 P C 0.002 177.469 177.300 0.278 0.000 1.205 267 P CA -0.755 62.377 63.100 0.053 0.000 0.771 267 P CB 0.312 31.906 31.700 -0.176 0.000 0.858 268 L N 2.855 124.375 121.223 0.495 0.000 2.700 268 L HA -0.009 4.331 4.340 -0.001 0.000 0.276 268 L C 1.513 178.564 176.870 0.301 0.000 1.200 268 L CA 0.524 55.580 54.840 0.360 0.000 0.951 268 L CB -0.507 41.756 42.059 0.340 0.000 1.226 268 L HN 0.575 nan 8.230 nan 0.000 0.489 269 A N 3.432 126.363 122.820 0.185 0.000 1.892 269 A HA -0.234 4.086 4.320 -0.001 0.000 0.218 269 A C 2.185 179.844 177.584 0.125 0.000 1.188 269 A CA 2.194 54.317 52.037 0.143 0.000 0.631 269 A CB -1.010 18.047 19.000 0.096 0.000 0.822 269 A HN 0.990 nan 8.150 nan 0.000 0.447 270 S N 0.332 116.089 115.700 0.095 0.000 2.383 270 S HA -0.045 4.424 4.470 -0.001 0.000 0.229 270 S C 2.056 176.684 174.600 0.047 0.000 1.030 270 S CA 1.460 59.696 58.200 0.060 0.000 1.002 270 S CB -0.760 62.465 63.200 0.041 0.000 0.829 270 S HN 0.977 nan 8.310 nan 0.000 0.467 271 A N 1.268 124.105 122.820 0.028 0.000 2.014 271 A HA 0.294 4.614 4.320 -0.001 0.000 0.218 271 A C 2.222 179.888 177.584 0.136 0.000 1.163 271 A CA 0.795 52.802 52.037 -0.050 0.000 0.652 271 A CB -0.585 18.152 19.000 -0.437 0.000 0.808 271 A HN 0.509 nan 8.150 nan 0.000 0.449 272 L N -1.054 120.332 121.223 0.272 0.000 2.179 272 L HA -0.075 4.265 4.340 -0.001 0.000 0.208 272 L C 2.934 179.894 176.870 0.149 0.000 1.096 272 L CA 0.983 55.992 54.840 0.280 0.000 0.779 272 L CB -0.429 41.778 42.059 0.246 0.000 0.922 272 L HN 0.461 nan 8.230 nan 0.000 0.443 273 A N -0.034 122.852 122.820 0.110 0.000 1.972 273 A HA -0.106 4.214 4.320 -0.001 0.000 0.219 273 A C 1.231 178.852 177.584 0.062 0.000 1.169 273 A CA 0.624 52.706 52.037 0.074 0.000 0.635 273 A CB -0.360 18.674 19.000 0.057 0.000 0.810 273 A HN 0.204 nan 8.150 nan 0.000 0.446 274 L N 0.000 121.259 121.223 0.060 0.000 2.949 274 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 274 L CA 0.000 54.867 54.840 0.045 0.000 0.813 274 L CB 0.000 42.078 42.059 0.032 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502