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 2no7_1_B DATA FIRST_RESID 20 DATA SEQUENCE RIKKISIEGN IAAGKSTFVN ILKQLSEDWE VVPEPVARWS NVQSXXXXXX DATA SEQUENCE XXXXXXXXGG NVLQMMYEKP ERWSFTFQTY ACLSRIRAQL ASLNGXXXDA DATA SEQUENCE EKPVLFFERS VYSDRYIFAS NLYESESMNE TEWTIYQDWH DWMNNQFXXS DATA SEQUENCE LELDGIIYLQ ATPETCLHRI YLRGRNEEQG IPLEYLEKLH YKHESWLLHR DATA SEQUENCE TLKTNFDYLQ EVPILTLDVN EDFXXXYESL VEKVKEFLST L 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 20 R HA 0.000 nan 4.340 nan 0.000 0.208 20 R C 0.000 176.276 176.300 -0.039 0.000 0.893 20 R CA 0.000 56.084 56.100 -0.026 0.000 0.921 20 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 21 I N 3.636 124.182 120.570 -0.040 0.000 2.683 21 I HA 0.393 4.563 4.170 -0.000 0.000 0.286 21 I C 0.989 177.040 176.117 -0.111 0.000 1.175 21 I CA 0.409 61.669 61.300 -0.067 0.000 1.429 21 I CB 1.223 39.193 38.000 -0.050 0.000 1.371 21 I HN 0.562 nan 8.210 nan 0.000 0.569 22 K N 6.613 126.913 120.400 -0.166 0.000 2.205 22 K HA 0.507 4.827 4.320 -0.000 0.000 0.279 22 K C -0.386 176.012 176.600 -0.337 0.000 1.027 22 K CA -0.632 55.523 56.287 -0.220 0.000 0.932 22 K CB 0.567 32.923 32.500 -0.240 0.000 1.032 22 K HN 0.646 nan 8.250 nan 0.000 0.466 23 K N 1.805 122.009 120.400 -0.327 0.000 2.376 23 K HA 0.567 4.887 4.320 -0.000 0.000 0.257 23 K C -1.137 175.205 176.600 -0.431 0.000 0.939 23 K CA -0.819 55.152 56.287 -0.527 0.000 0.809 23 K CB 1.622 33.855 32.500 -0.444 0.000 1.121 23 K HN 0.453 nan 8.250 nan 0.000 0.425 24 I N 2.423 122.671 120.570 -0.535 0.000 2.447 24 I HA 0.167 4.337 4.170 -0.000 0.000 0.287 24 I C 0.114 176.204 176.117 -0.045 0.000 1.023 24 I CA -0.662 60.513 61.300 -0.209 0.000 1.083 24 I CB 1.493 39.369 38.000 -0.208 0.000 1.245 24 I HN 0.641 nan 8.210 nan 0.000 0.434 25 S N 7.201 122.982 115.700 0.134 0.000 2.525 25 S HA 0.684 5.154 4.470 -0.000 0.000 0.278 25 S C -0.465 174.298 174.600 0.272 0.000 1.234 25 S CA -0.664 57.705 58.200 0.282 0.000 1.058 25 S CB 1.293 64.730 63.200 0.395 0.000 0.983 25 S HN 0.314 nan 8.310 nan 0.000 0.495 26 I N 3.281 124.031 120.570 0.300 0.000 2.321 26 I HA 0.503 4.673 4.170 -0.000 0.000 0.291 26 I C 0.299 176.582 176.117 0.277 0.000 0.998 26 I CA -0.429 61.022 61.300 0.252 0.000 1.227 26 I CB 0.777 38.922 38.000 0.241 0.000 1.368 26 I HN 0.743 nan 8.210 nan 0.000 0.466 27 E N 3.916 124.275 120.200 0.266 0.000 2.277 27 E HA 0.862 5.212 4.350 -0.000 0.000 0.266 27 E C -0.133 176.675 176.600 0.346 0.000 0.901 27 E CA -0.768 55.850 56.400 0.364 0.000 0.782 27 E CB 3.210 33.122 29.700 0.354 0.000 1.228 27 E HN 0.816 nan 8.360 nan 0.000 0.424 28 G N 1.277 110.252 108.800 0.292 0.000 2.328 28 G HA2 0.025 3.985 3.960 -0.000 0.000 0.299 28 G HA3 0.025 3.985 3.960 -0.000 0.000 0.299 28 G C -0.937 173.874 174.900 -0.148 0.000 1.435 28 G CA -0.938 44.183 45.100 0.034 0.000 0.865 28 G HN 0.314 nan 8.290 nan 0.000 0.601 29 N N -0.652 117.906 118.700 -0.237 0.000 2.326 29 N HA 0.270 5.010 4.740 -0.000 0.000 0.239 29 N C 1.028 176.626 175.510 0.147 0.000 1.301 29 N CA -0.494 52.532 53.050 -0.041 0.000 0.909 29 N CB 0.321 38.803 38.487 -0.009 0.000 1.156 29 N HN 0.476 nan 8.380 nan 0.000 0.462 30 I N 1.506 122.229 120.570 0.254 0.000 2.826 30 I HA -0.126 4.044 4.170 -0.000 0.000 0.295 30 I C 1.317 177.499 176.117 0.108 0.000 1.213 30 I CA 0.522 61.961 61.300 0.231 0.000 1.436 30 I CB -0.156 38.011 38.000 0.278 0.000 1.348 30 I HN 0.710 nan 8.210 nan 0.000 0.570 31 A N 4.501 127.374 122.820 0.089 0.000 2.861 31 A HA -0.282 4.038 4.320 -0.000 0.000 0.261 31 A C 1.809 179.397 177.584 0.007 0.000 1.351 31 A CA 1.056 53.111 52.037 0.031 0.000 0.904 31 A CB -1.830 17.160 19.000 -0.016 0.000 1.076 31 A HN 1.086 nan 8.150 nan 0.000 0.729 32 A N -1.282 121.551 122.820 0.021 0.000 1.978 32 A HA 0.377 4.697 4.320 -0.000 0.000 0.220 32 A C 2.579 180.164 177.584 0.002 0.000 1.170 32 A CA 2.277 54.307 52.037 -0.012 0.000 0.636 32 A CB -0.534 18.450 19.000 -0.027 0.000 0.810 32 A HN 2.767 nan 8.150 nan 0.000 0.448 33 G N -1.767 107.062 108.800 0.049 0.000 2.157 33 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.114 33 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.114 33 G C 0.612 175.625 174.900 0.188 0.000 1.041 33 G CA 0.434 45.602 45.100 0.114 0.000 0.714 33 G HN 0.423 nan 8.290 nan 0.000 0.492 34 K N 0.393 120.886 120.400 0.154 0.000 2.031 34 K HA 0.049 4.369 4.320 -0.000 0.000 0.205 34 K C 2.580 179.305 176.600 0.207 0.000 1.049 34 K CA 1.470 57.870 56.287 0.188 0.000 0.939 34 K CB -0.178 32.424 32.500 0.171 0.000 0.717 34 K HN 0.242 nan 8.250 nan 0.000 0.438 35 S N 0.643 116.439 115.700 0.161 0.000 2.368 35 S HA -0.131 4.339 4.470 -0.000 0.000 0.225 35 S C 2.032 176.719 174.600 0.144 0.000 1.030 35 S CA 1.736 60.013 58.200 0.129 0.000 0.999 35 S CB -0.343 62.913 63.200 0.093 0.000 0.844 35 S HN 0.341 nan 8.310 nan 0.000 0.459 36 T N 1.520 116.189 114.554 0.192 0.000 2.708 36 T HA -0.058 4.292 4.350 -0.000 0.000 0.266 36 T C 1.449 176.316 174.700 0.277 0.000 1.037 36 T CA 1.222 63.461 62.100 0.232 0.000 1.146 36 T CB -0.408 68.643 68.868 0.306 0.000 0.865 36 T HN 0.391 nan 8.240 nan 0.000 0.435 37 F N 1.166 121.230 119.950 0.190 0.000 2.113 37 F HA 0.006 4.533 4.527 -0.000 0.000 0.297 37 F C 2.354 178.163 175.800 0.014 0.000 1.103 37 F CA 0.566 58.662 58.000 0.161 0.000 1.248 37 F CB -0.640 38.402 39.000 0.070 0.000 0.999 37 F HN -0.084 nan 8.300 nan 0.000 0.475 38 V N 0.708 120.628 119.914 0.011 0.000 2.667 38 V HA -0.227 3.893 4.120 -0.000 0.000 0.252 38 V C 1.911 177.913 176.094 -0.155 0.000 1.065 38 V CA 1.948 64.130 62.300 -0.197 0.000 1.083 38 V CB -0.635 31.145 31.823 -0.070 0.000 0.692 38 V HN 0.345 nan 8.190 nan 0.000 0.468 39 N N 0.138 118.812 118.700 -0.043 0.000 2.244 39 N HA -0.011 4.729 4.740 -0.000 0.000 0.183 39 N C 1.618 177.102 175.510 -0.043 0.000 1.016 39 N CA 1.538 54.579 53.050 -0.015 0.000 0.866 39 N CB -0.185 38.315 38.487 0.022 0.000 0.980 39 N HN 0.482 nan 8.380 nan 0.000 0.430 40 I N -0.026 120.493 120.570 -0.086 0.000 2.193 40 I HA -0.187 3.983 4.170 -0.000 0.000 0.240 40 I C 2.047 178.082 176.117 -0.135 0.000 1.084 40 I CA 0.458 61.699 61.300 -0.100 0.000 1.365 40 I CB -0.129 37.818 38.000 -0.089 0.000 1.064 40 I HN 0.028 nan 8.210 nan 0.000 0.410 41 L N 1.266 122.318 121.223 -0.284 0.000 2.042 41 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 41 L C 2.463 179.389 176.870 0.093 0.000 1.076 41 L CA 1.878 56.587 54.840 -0.219 0.000 0.749 41 L CB -0.756 40.928 42.059 -0.626 0.000 0.893 41 L HN 0.123 nan 8.230 nan 0.000 0.432 42 K N -0.989 119.434 120.400 0.038 0.000 2.160 42 K HA -0.215 4.105 4.320 -0.000 0.000 0.206 42 K C 1.735 178.432 176.600 0.162 0.000 1.047 42 K CA 1.456 57.865 56.287 0.204 0.000 0.930 42 K CB 0.031 32.604 32.500 0.121 0.000 0.720 42 K HN 0.478 nan 8.250 nan 0.000 0.450 43 Q N 0.298 120.130 119.800 0.053 0.000 2.435 43 Q HA -0.019 4.321 4.340 -0.000 0.000 0.207 43 Q C 1.996 177.955 176.000 -0.069 0.000 0.956 43 Q CA 0.399 56.199 55.803 -0.005 0.000 0.917 43 Q CB 0.058 28.784 28.738 -0.021 0.000 0.997 43 Q HN 0.405 nan 8.270 nan 0.000 0.497 44 L N -0.045 121.116 121.223 -0.103 0.000 2.275 44 L HA 0.003 4.343 4.340 -0.000 0.000 0.215 44 L C 0.996 177.579 176.870 -0.478 0.000 1.119 44 L CA 0.593 55.261 54.840 -0.287 0.000 0.790 44 L CB 0.013 41.844 42.059 -0.380 0.000 0.919 44 L HN 0.022 nan 8.230 nan 0.000 0.443 45 S N -1.515 113.898 115.700 -0.479 0.000 2.533 45 S HA 0.209 4.679 4.470 -0.000 0.000 0.271 45 S C 0.335 174.818 174.600 -0.196 0.000 1.143 45 S CA -0.698 57.205 58.200 -0.496 0.000 0.891 45 S CB 1.583 64.145 63.200 -1.063 0.000 1.105 45 S HN 0.181 nan 8.310 nan 0.000 0.468 46 E N 1.485 121.611 120.200 -0.124 0.000 2.338 46 E HA -0.079 4.271 4.350 -0.000 0.000 0.197 46 E C 0.196 176.816 176.600 0.033 0.000 1.007 46 E CA 0.730 57.116 56.400 -0.024 0.000 0.849 46 E CB 0.057 29.741 29.700 -0.027 0.000 0.774 46 E HN 0.548 nan 8.360 nan 0.000 0.506 47 D N -0.639 119.772 120.400 0.018 0.000 2.363 47 D HA -0.054 4.586 4.640 -0.000 0.000 0.226 47 D C -0.463 176.060 176.300 0.371 0.000 1.020 47 D CA 0.500 54.582 54.000 0.137 0.000 0.892 47 D CB 0.085 40.953 40.800 0.113 0.000 0.900 47 D HN 0.127 nan 8.370 nan 0.000 0.531 48 W N 1.739 123.072 121.300 0.054 0.000 2.376 48 W HA 0.420 5.080 4.660 -0.000 0.000 0.312 48 W C 0.477 177.076 176.519 0.134 0.000 1.060 48 W CA -0.821 56.594 57.345 0.117 0.000 1.221 48 W CB 0.868 30.469 29.460 0.236 0.000 1.281 48 W HN -0.336 nan 8.180 nan 0.000 0.456 49 E N 1.395 121.782 120.200 0.312 0.000 2.336 49 E HA 0.651 5.001 4.350 -0.000 0.000 0.267 49 E C -1.043 175.725 176.600 0.279 0.000 0.906 49 E CA -1.096 55.447 56.400 0.239 0.000 0.781 49 E CB 2.911 32.700 29.700 0.149 0.000 1.261 49 E HN 0.058 nan 8.360 nan 0.000 0.436 50 V N 0.763 120.817 119.914 0.234 0.000 2.715 50 V HA 0.427 4.547 4.120 -0.000 0.000 0.310 50 V C -0.291 175.925 176.094 0.203 0.000 1.054 50 V CA -0.938 61.510 62.300 0.247 0.000 0.928 50 V CB 2.079 34.014 31.823 0.186 0.000 1.007 50 V HN 0.385 nan 8.190 nan 0.000 0.437 51 V N 5.174 125.243 119.914 0.259 0.000 2.313 51 V HA 0.362 4.482 4.120 -0.000 0.000 0.278 51 V C -2.380 173.793 176.094 0.133 0.000 1.017 51 V CA -1.691 60.720 62.300 0.185 0.000 0.823 51 V CB 1.219 33.172 31.823 0.217 0.000 1.010 51 V HN 0.755 nan 8.190 nan 0.000 0.443 52 P HA 0.213 nan 4.420 nan 0.000 0.274 52 P C -0.151 177.124 177.300 -0.042 0.000 1.237 52 P CA -0.501 62.613 63.100 0.024 0.000 0.793 52 P CB 0.764 32.458 31.700 -0.011 0.000 0.977 53 E N 2.372 122.535 120.200 -0.061 0.000 2.415 53 E HA 0.031 4.381 4.350 -0.000 0.000 0.263 53 E C -1.606 174.751 176.600 -0.405 0.000 0.995 53 E CA -1.464 54.830 56.400 -0.176 0.000 0.915 53 E CB 0.113 29.738 29.700 -0.126 0.000 0.951 53 E HN 0.276 nan 8.360 nan 0.000 0.449 54 P HA -0.023 nan 4.420 nan 0.000 0.220 54 P C 0.864 177.465 177.300 -1.164 0.000 1.778 54 P CA 0.033 62.746 63.100 -0.646 0.000 0.912 54 P CB -0.309 31.139 31.700 -0.421 0.000 1.861 55 V N -1.157 118.129 119.914 -1.046 0.000 2.332 55 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 55 V C 2.337 178.221 176.094 -0.351 0.000 1.055 55 V CA 1.974 63.775 62.300 -0.832 0.000 1.038 55 V CB -2.098 29.529 31.823 -0.327 0.000 0.651 55 V HN 0.233 nan 8.190 nan 0.000 0.450 56 A N 0.691 123.368 122.820 -0.240 0.000 1.927 56 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 56 A C 2.329 179.890 177.584 -0.039 0.000 1.185 56 A CA 2.315 54.295 52.037 -0.096 0.000 0.639 56 A CB -0.635 18.317 19.000 -0.080 0.000 0.820 56 A HN 0.521 nan 8.150 nan 0.000 0.451 57 R N -1.365 119.072 120.500 -0.106 0.000 2.189 57 R HA -0.120 4.220 4.340 -0.000 0.000 0.223 57 R C 1.674 178.186 176.300 0.353 0.000 1.092 57 R CA 0.954 57.100 56.100 0.077 0.000 0.989 57 R CB -0.452 29.871 30.300 0.039 0.000 0.876 57 R HN 0.833 nan 8.270 nan 0.000 0.457 58 W N 0.377 121.765 121.300 0.147 0.000 2.576 58 W HA 0.084 4.744 4.660 -0.000 0.000 0.275 58 W C 2.001 178.624 176.519 0.173 0.000 1.241 58 W CA 0.647 58.121 57.345 0.215 0.000 1.328 58 W CB -0.951 28.657 29.460 0.248 0.000 1.092 58 W HN 0.080 nan 8.180 nan 0.000 0.586 59 S N -0.599 115.293 115.700 0.319 0.000 2.524 59 S HA 0.047 4.517 4.470 -0.000 0.000 0.216 59 S C 0.441 175.114 174.600 0.120 0.000 0.987 59 S CA 0.180 58.497 58.200 0.195 0.000 0.909 59 S CB -0.192 63.098 63.200 0.149 0.000 0.781 59 S HN 0.097 nan 8.310 nan 0.000 0.521 60 N N 1.088 119.862 118.700 0.123 0.000 2.640 60 N HA 0.266 5.006 4.740 -0.000 0.000 0.262 60 N C -1.650 173.914 175.510 0.089 0.000 1.174 60 N CA -0.353 52.743 53.050 0.077 0.000 0.791 60 N CB 1.568 40.086 38.487 0.051 0.000 1.279 60 N HN -0.013 nan 8.380 nan 0.000 0.535 61 V N 3.540 123.490 119.914 0.060 0.000 2.415 61 V HA 0.263 4.383 4.120 -0.000 0.000 0.267 61 V C 0.249 176.347 176.094 0.007 0.000 1.042 61 V CA 0.184 62.502 62.300 0.030 0.000 1.000 61 V CB 0.334 32.105 31.823 -0.085 0.000 1.015 61 V HN 0.566 nan 8.190 nan 0.000 0.478 62 Q N 2.619 122.448 119.800 0.048 0.000 2.451 62 Q HA 0.586 4.926 4.340 -0.000 0.000 0.281 62 Q C -0.485 175.545 176.000 0.051 0.000 1.099 62 Q CA -0.683 55.142 55.803 0.037 0.000 0.806 62 Q CB 2.710 31.473 28.738 0.042 0.000 1.419 62 Q HN 0.771 nan 8.270 nan 0.000 0.427 79 G N 0.410 109.183 108.800 -0.046 0.000 2.569 79 G HA2 0.404 4.364 3.960 -0.000 0.000 0.249 79 G HA3 0.404 4.364 3.960 -0.000 0.000 0.249 79 G C -0.084 174.785 174.900 -0.051 0.000 1.216 79 G CA -0.415 44.640 45.100 -0.075 0.000 0.845 79 G HN 0.603 nan 8.290 nan 0.000 0.568 80 N N 1.269 119.930 118.700 -0.065 0.000 2.707 80 N HA 0.111 4.851 4.740 -0.000 0.000 0.235 80 N C 0.847 176.329 175.510 -0.046 0.000 1.028 80 N CA -0.554 52.490 53.050 -0.010 0.000 0.906 80 N CB 1.471 39.961 38.487 0.005 0.000 1.131 80 N HN 0.160 nan 8.380 nan 0.000 0.509 81 V N 4.228 124.144 119.914 0.004 0.000 2.719 81 V HA -0.072 4.048 4.120 -0.000 0.000 0.252 81 V C 1.909 178.062 176.094 0.097 0.000 1.065 81 V CA 0.997 63.289 62.300 -0.014 0.000 1.086 81 V CB -0.329 31.508 31.823 0.023 0.000 0.700 81 V HN 0.564 nan 8.190 nan 0.000 0.467 82 L N 0.419 121.755 121.223 0.189 0.000 1.994 82 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 82 L C 2.520 179.335 176.870 -0.092 0.000 1.071 82 L CA 2.778 57.616 54.840 -0.004 0.000 0.745 82 L CB -0.849 41.364 42.059 0.257 0.000 0.892 82 L HN 0.515 nan 8.230 nan 0.000 0.431 83 Q N -1.141 118.677 119.800 0.030 0.000 2.084 83 Q HA -0.259 4.081 4.340 -0.000 0.000 0.202 83 Q C 2.225 178.221 176.000 -0.008 0.000 0.978 83 Q CA 2.194 58.027 55.803 0.051 0.000 0.844 83 Q CB -0.170 28.588 28.738 0.033 0.000 0.898 83 Q HN 0.556 nan 8.270 nan 0.000 0.426 84 M N -0.188 119.349 119.600 -0.104 0.000 2.117 84 M HA -0.195 4.285 4.480 -0.000 0.000 0.262 84 M C 2.370 178.679 176.300 0.015 0.000 1.065 84 M CA 1.352 56.555 55.300 -0.161 0.000 1.114 84 M CB -0.258 31.972 32.600 -0.616 0.000 1.361 84 M HN 0.388 nan 8.290 nan 0.000 0.408 85 M N -0.490 119.049 119.600 -0.102 0.000 2.117 85 M HA -0.220 4.260 4.480 -0.000 0.000 0.262 85 M C 1.748 177.932 176.300 -0.193 0.000 1.065 85 M CA 2.074 57.266 55.300 -0.179 0.000 1.114 85 M CB -0.558 31.660 32.600 -0.636 0.000 1.361 85 M HN 0.276 nan 8.290 nan 0.000 0.408 86 Y N 0.510 120.731 120.300 -0.131 0.000 2.314 86 Y HA -0.129 4.421 4.550 -0.000 0.000 0.293 86 Y C 2.302 178.165 175.900 -0.060 0.000 1.129 86 Y CA 1.148 59.169 58.100 -0.131 0.000 1.201 86 Y CB 0.013 38.379 38.460 -0.157 0.000 0.999 86 Y HN 0.376 nan 8.280 nan 0.000 0.541 87 E N 0.155 120.433 120.200 0.131 0.000 2.122 87 E HA -0.054 4.296 4.350 -0.000 0.000 0.190 87 E C 0.344 177.012 176.600 0.114 0.000 0.977 87 E CA 0.806 57.267 56.400 0.102 0.000 0.820 87 E CB 0.137 29.889 29.700 0.086 0.000 0.770 87 E HN 0.247 nan 8.360 nan 0.000 0.462 88 K N 0.677 121.175 120.400 0.163 0.000 3.029 88 K HA 0.158 4.478 4.320 -0.000 0.000 0.169 88 K C -2.265 174.424 176.600 0.148 0.000 1.090 88 K CA -1.157 55.233 56.287 0.172 0.000 0.883 88 K CB 1.631 34.289 32.500 0.263 0.000 1.080 88 K HN -0.076 nan 8.250 nan 0.000 0.613 89 P HA -0.202 nan 4.420 nan 0.000 0.218 89 P C 0.527 177.855 177.300 0.046 0.000 1.148 89 P CA 1.309 64.453 63.100 0.072 0.000 0.822 89 P CB 0.330 32.071 31.700 0.069 0.000 0.784 90 E N -0.607 119.602 120.200 0.015 0.000 2.338 90 E HA -0.163 4.187 4.350 -0.000 0.000 0.197 90 E C 2.145 178.690 176.600 -0.091 0.000 1.007 90 E CA 0.597 56.984 56.400 -0.023 0.000 0.849 90 E CB -0.193 29.491 29.700 -0.025 0.000 0.774 90 E HN 0.120 nan 8.360 nan 0.000 0.506 91 R N -0.259 120.144 120.500 -0.162 0.000 2.146 91 R HA -0.003 4.337 4.340 -0.000 0.000 0.206 91 R C 0.820 176.767 176.300 -0.590 0.000 1.049 91 R CA 0.927 56.750 56.100 -0.462 0.000 1.029 91 R CB -0.095 29.814 30.300 -0.651 0.000 0.949 91 R HN 0.147 nan 8.270 nan 0.000 0.471 92 W N -0.622 120.705 121.300 0.046 0.000 2.870 92 W HA 0.387 5.047 4.660 -0.000 0.000 0.358 92 W C 1.705 178.269 176.519 0.075 0.000 1.043 92 W CA -0.306 57.073 57.345 0.056 0.000 1.692 92 W CB 0.559 30.034 29.460 0.025 0.000 1.100 92 W HN -0.055 nan 8.180 nan 0.000 0.557 93 S N 1.005 116.834 115.700 0.214 0.000 2.359 93 S HA -0.247 4.223 4.470 -0.000 0.000 0.224 93 S C 1.552 176.269 174.600 0.195 0.000 1.035 93 S CA 1.661 59.962 58.200 0.168 0.000 1.018 93 S CB -0.608 62.654 63.200 0.104 0.000 0.876 93 S HN 0.370 nan 8.310 nan 0.000 0.448 94 F N 2.413 122.401 119.950 0.064 0.000 2.102 94 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 94 F C 2.426 178.262 175.800 0.060 0.000 1.105 94 F CA 1.777 59.805 58.000 0.046 0.000 1.239 94 F CB -0.981 38.039 39.000 0.033 0.000 0.991 94 F HN 0.103 nan 8.300 nan 0.000 0.474 95 T N 0.957 115.668 114.554 0.262 0.000 2.684 95 T HA -0.256 4.094 4.350 -0.000 0.000 0.267 95 T C 1.669 176.381 174.700 0.020 0.000 1.036 95 T CA 1.803 64.002 62.100 0.166 0.000 1.148 95 T CB -0.905 68.237 68.868 0.457 0.000 0.863 95 T HN 0.399 nan 8.240 nan 0.000 0.436 96 F N 2.114 122.049 119.950 -0.025 0.000 2.095 96 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 96 F C 2.566 178.195 175.800 -0.285 0.000 1.104 96 F CA 1.422 59.326 58.000 -0.160 0.000 1.232 96 F CB -0.332 38.559 39.000 -0.182 0.000 0.987 96 F HN 0.007 nan 8.300 nan 0.000 0.475 97 Q N -0.116 119.551 119.800 -0.221 0.000 2.124 97 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 97 Q C 2.274 178.074 176.000 -0.333 0.000 0.977 97 Q CA 2.108 57.721 55.803 -0.316 0.000 0.850 97 Q CB -1.165 27.419 28.738 -0.257 0.000 0.901 97 Q HN 0.421 nan 8.270 nan 0.000 0.429 98 T N 0.581 114.835 114.554 -0.500 0.000 2.708 98 T HA -0.177 4.173 4.350 -0.000 0.000 0.266 98 T C 1.611 176.045 174.700 -0.443 0.000 1.037 98 T CA 1.402 63.042 62.100 -0.767 0.000 1.146 98 T CB -0.447 67.767 68.868 -1.088 0.000 0.865 98 T HN 0.276 nan 8.240 nan 0.000 0.435 99 Y N 1.904 121.907 120.300 -0.496 0.000 2.293 99 Y HA 0.123 4.673 4.550 -0.000 0.000 0.291 99 Y C 2.471 178.103 175.900 -0.447 0.000 1.137 99 Y CA 0.365 58.238 58.100 -0.378 0.000 1.202 99 Y CB -0.823 37.429 38.460 -0.347 0.000 0.990 99 Y HN 0.182 nan 8.280 nan 0.000 0.537 100 A N -1.016 121.251 122.820 -0.921 0.000 1.877 100 A HA -0.265 4.055 4.320 -0.000 0.000 0.216 100 A C 2.526 179.916 177.584 -0.323 0.000 1.186 100 A CA 1.789 53.173 52.037 -1.089 0.000 0.620 100 A CB -1.703 16.393 19.000 -1.507 0.000 0.822 100 A HN 0.628 nan 8.150 nan 0.000 0.443 101 C N -1.082 118.119 119.300 -0.165 0.000 2.446 101 C HA 0.005 4.465 4.460 -0.000 0.000 0.277 101 C C 2.565 177.623 174.990 0.113 0.000 1.275 101 C CA 1.049 60.125 59.018 0.098 0.000 1.727 101 C CB -1.485 26.482 27.740 0.378 0.000 2.010 101 C HN 0.648 nan 8.230 nan 0.000 0.486 102 L N 2.063 123.384 121.223 0.163 0.000 1.989 102 L HA -0.120 4.220 4.340 -0.000 0.000 0.211 102 L C 2.757 179.580 176.870 -0.078 0.000 1.071 102 L CA 3.125 58.043 54.840 0.130 0.000 0.749 102 L CB -0.841 41.348 42.059 0.217 0.000 0.890 102 L HN 0.523 nan 8.230 nan 0.000 0.431 103 S N -0.777 114.786 115.700 -0.227 0.000 2.382 103 S HA -0.252 4.217 4.470 -0.000 0.000 0.228 103 S C 2.205 176.741 174.600 -0.106 0.000 1.027 103 S CA 1.111 59.190 58.200 -0.202 0.000 0.991 103 S CB -0.717 62.338 63.200 -0.242 0.000 0.823 103 S HN 0.597 nan 8.310 nan 0.000 0.469 104 R N 1.074 121.540 120.500 -0.057 0.000 2.070 104 R HA 0.038 4.378 4.340 -0.000 0.000 0.232 104 R C 2.336 178.513 176.300 -0.205 0.000 1.138 104 R CA 1.756 57.801 56.100 -0.093 0.000 0.936 104 R CB -0.553 29.728 30.300 -0.032 0.000 0.839 104 R HN 0.496 nan 8.270 nan 0.000 0.429 105 I N 0.612 121.052 120.570 -0.217 0.000 2.151 105 I HA -0.347 3.823 4.170 -0.000 0.000 0.243 105 I C 2.857 178.774 176.117 -0.333 0.000 1.080 105 I CA 1.626 62.731 61.300 -0.324 0.000 1.339 105 I CB -0.393 37.392 38.000 -0.359 0.000 1.039 105 I HN 0.288 nan 8.210 nan 0.000 0.409 106 R N 1.147 121.498 120.500 -0.248 0.000 2.080 106 R HA -0.235 4.105 4.340 -0.000 0.000 0.236 106 R C 2.372 178.559 176.300 -0.187 0.000 1.137 106 R CA 1.958 57.932 56.100 -0.210 0.000 0.943 106 R CB -0.366 29.857 30.300 -0.129 0.000 0.846 106 R HN 0.379 nan 8.270 nan 0.000 0.431 107 A N 0.671 123.389 122.820 -0.170 0.000 1.902 107 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 107 A C 2.098 179.582 177.584 -0.167 0.000 1.181 107 A CA 1.534 53.486 52.037 -0.142 0.000 0.623 107 A CB -0.465 18.457 19.000 -0.129 0.000 0.818 107 A HN 0.550 nan 8.150 nan 0.000 0.443 108 Q N -0.539 119.092 119.800 -0.282 0.000 2.079 108 Q HA -0.044 4.296 4.340 -0.000 0.000 0.200 108 Q C 2.089 177.961 176.000 -0.214 0.000 0.974 108 Q CA 1.304 56.873 55.803 -0.390 0.000 0.840 108 Q CB -0.302 27.943 28.738 -0.822 0.000 0.898 108 Q HN 0.657 nan 8.270 nan 0.000 0.430 109 L N 0.237 121.318 121.223 -0.238 0.000 2.131 109 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 109 L C 2.470 179.278 176.870 -0.103 0.000 1.092 109 L CA 0.842 55.573 54.840 -0.180 0.000 0.759 109 L CB -0.496 41.387 42.059 -0.292 0.000 0.903 109 L HN 0.217 nan 8.230 nan 0.000 0.435 110 A N -0.025 122.734 122.820 -0.102 0.000 1.898 110 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 110 A C 2.533 180.106 177.584 -0.019 0.000 1.181 110 A CA 1.882 53.885 52.037 -0.056 0.000 0.620 110 A CB -0.641 18.325 19.000 -0.057 0.000 0.819 110 A HN 0.505 nan 8.150 nan 0.000 0.442 111 S N -0.140 115.558 115.700 -0.003 0.000 2.402 111 S HA -0.039 4.431 4.470 -0.000 0.000 0.229 111 S C 1.917 176.551 174.600 0.056 0.000 1.021 111 S CA 1.215 59.441 58.200 0.044 0.000 0.974 111 S CB -0.673 62.582 63.200 0.093 0.000 0.800 111 S HN 0.429 nan 8.310 nan 0.000 0.484 112 L N 2.030 123.287 121.223 0.056 0.000 2.046 112 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 112 L C 3.324 180.211 176.870 0.028 0.000 1.077 112 L CA 1.680 56.553 54.840 0.056 0.000 0.747 112 L CB -1.341 40.751 42.059 0.055 0.000 0.896 112 L HN 0.730 nan 8.230 nan 0.000 0.432 113 N N -0.421 118.286 118.700 0.013 0.000 2.396 113 N HA 0.107 4.847 4.740 -0.000 0.000 0.180 113 N C 0.911 176.428 175.510 0.011 0.000 1.028 113 N CA 1.042 54.097 53.050 0.008 0.000 0.893 113 N CB -0.243 38.243 38.487 -0.002 0.000 0.967 113 N HN 0.419 nan 8.380 nan 0.000 0.440 119 A N 0.189 123.019 122.820 0.016 0.000 2.342 119 A HA 0.698 5.018 4.320 -0.000 0.000 0.323 119 A C 0.988 178.584 177.584 0.019 0.000 1.125 119 A CA 0.419 52.469 52.037 0.022 0.000 0.785 119 A CB 1.720 20.744 19.000 0.039 0.000 1.221 119 A HN 0.234 nan 8.150 nan 0.000 0.463 120 E N 2.158 122.368 120.200 0.017 0.000 2.005 120 E HA -0.077 4.273 4.350 -0.000 0.000 0.198 120 E C 0.944 177.558 176.600 0.023 0.000 1.010 120 E CA 2.478 58.886 56.400 0.014 0.000 0.825 120 E CB -0.033 29.671 29.700 0.007 0.000 0.769 120 E HN 0.712 nan 8.360 nan 0.000 0.456 121 K N 1.390 121.816 120.400 0.043 0.000 2.606 121 K HA 0.349 4.669 4.320 -0.000 0.000 0.196 121 K C -2.695 173.961 176.600 0.094 0.000 1.048 121 K CA -1.431 54.891 56.287 0.059 0.000 1.017 121 K CB 0.516 33.061 32.500 0.075 0.000 1.413 121 K HN 0.264 nan 8.250 nan 0.000 0.568 122 P HA 0.334 nan 4.420 nan 0.000 0.271 122 P C -0.489 176.795 177.300 -0.026 0.000 1.216 122 P CA -0.205 62.927 63.100 0.053 0.000 0.771 122 P CB 1.392 33.102 31.700 0.016 0.000 0.864 123 V N 4.462 124.342 119.914 -0.057 0.000 2.588 123 V HA 0.298 4.418 4.120 -0.000 0.000 0.304 123 V C -0.131 175.696 176.094 -0.444 0.000 1.042 123 V CA -0.766 61.291 62.300 -0.406 0.000 0.877 123 V CB 1.922 33.230 31.823 -0.858 0.000 0.996 123 V HN 0.376 nan 8.190 nan 0.000 0.425 124 L N 5.241 126.150 121.223 -0.524 0.000 2.305 124 L HA 0.657 4.997 4.340 -0.000 0.000 0.284 124 L C -1.000 175.465 176.870 -0.675 0.000 1.013 124 L CA -0.099 54.497 54.840 -0.407 0.000 0.819 124 L CB 0.997 42.907 42.059 -0.248 0.000 1.227 124 L HN 0.476 nan 8.230 nan 0.000 0.417 125 F N 5.208 125.040 119.950 -0.198 0.000 2.404 125 F HA 0.446 4.973 4.527 -0.000 0.000 0.354 125 F C -0.131 175.702 175.800 0.054 0.000 1.122 125 F CA -0.248 57.656 58.000 -0.161 0.000 1.080 125 F CB 0.840 39.798 39.000 -0.069 0.000 1.131 125 F HN 0.271 nan 8.300 nan 0.000 0.471 126 F N 2.049 122.127 119.950 0.212 0.000 2.411 126 F HA 0.273 4.800 4.527 -0.000 0.000 0.350 126 F C 0.504 176.418 175.800 0.190 0.000 1.114 126 F CA -1.089 57.008 58.000 0.161 0.000 1.135 126 F CB 0.842 39.918 39.000 0.127 0.000 1.120 126 F HN 0.403 nan 8.300 nan 0.000 0.495 127 E N 5.425 125.831 120.200 0.343 0.000 2.104 127 E HA 0.198 4.548 4.350 -0.000 0.000 0.278 127 E C -0.223 176.539 176.600 0.271 0.000 1.127 127 E CA -0.211 56.347 56.400 0.263 0.000 0.897 127 E CB 0.476 30.282 29.700 0.177 0.000 1.043 127 E HN 0.548 nan 8.360 nan 0.000 0.410 128 R N 0.484 121.180 120.500 0.326 0.000 3.752 128 R HA -0.174 4.166 4.340 -0.000 0.000 0.536 128 R C -0.502 175.998 176.300 0.335 0.000 0.241 128 R CA 1.006 57.324 56.100 0.363 0.000 1.666 128 R CB -1.030 29.478 30.300 0.346 0.000 1.026 128 R HN 0.755 nan 8.270 nan 0.000 0.556 129 S N -1.608 114.290 115.700 0.330 0.000 2.685 129 S HA 0.499 4.969 4.470 -0.000 0.000 0.282 129 S C 0.996 175.632 174.600 0.060 0.000 1.159 129 S CA -0.461 57.864 58.200 0.209 0.000 0.833 129 S CB 1.837 65.268 63.200 0.385 0.000 1.151 129 S HN 0.893 nan 8.310 nan 0.000 0.485 130 V N -1.088 118.697 119.914 -0.214 0.000 2.568 130 V HA -0.128 3.992 4.120 -0.000 0.000 0.253 130 V C 1.728 177.791 176.094 -0.052 0.000 1.072 130 V CA 1.374 63.553 62.300 -0.201 0.000 1.084 130 V CB -1.865 29.677 31.823 -0.469 0.000 0.676 130 V HN 0.860 nan 8.190 nan 0.000 0.469 131 Y N 2.584 122.997 120.300 0.189 0.000 2.243 131 Y HA -0.087 4.463 4.550 -0.000 0.000 0.293 131 Y C 3.085 178.966 175.900 -0.032 0.000 1.124 131 Y CA 1.386 59.549 58.100 0.104 0.000 1.159 131 Y CB -0.658 37.786 38.460 -0.026 0.000 1.008 131 Y HN 0.403 nan 8.280 nan 0.000 0.527 132 S N -0.274 115.514 115.700 0.147 0.000 2.383 132 S HA -0.188 4.282 4.470 -0.000 0.000 0.227 132 S C 1.452 176.243 174.600 0.318 0.000 1.026 132 S CA 1.254 59.544 58.200 0.151 0.000 0.981 132 S CB -0.493 62.984 63.200 0.463 0.000 0.818 132 S HN 0.337 nan 8.310 nan 0.000 0.472 133 D N 1.946 122.536 120.400 0.316 0.000 2.126 133 D HA -0.173 4.467 4.640 -0.000 0.000 0.190 133 D C 2.110 178.562 176.300 0.253 0.000 1.001 133 D CA 1.749 55.931 54.000 0.304 0.000 0.841 133 D CB -0.303 40.659 40.800 0.270 0.000 0.949 133 D HN 0.547 nan 8.370 nan 0.000 0.446 134 R N -1.013 119.575 120.500 0.147 0.000 2.057 134 R HA -0.060 4.280 4.340 -0.000 0.000 0.224 134 R C 2.174 178.394 176.300 -0.133 0.000 1.136 134 R CA 0.864 56.941 56.100 -0.038 0.000 0.968 134 R CB -0.249 29.676 30.300 -0.626 0.000 0.863 134 R HN 0.209 nan 8.270 nan 0.000 0.433 135 Y N -0.325 119.973 120.300 -0.005 0.000 2.517 135 Y HA 0.101 4.651 4.550 -0.000 0.000 0.281 135 Y C 1.644 177.432 175.900 -0.186 0.000 1.125 135 Y CA -0.041 58.000 58.100 -0.099 0.000 1.283 135 Y CB 0.486 38.775 38.460 -0.284 0.000 1.042 135 Y HN 0.091 nan 8.280 nan 0.000 0.547 136 I N -2.160 118.347 120.570 -0.104 0.000 3.341 136 I HA -0.040 4.130 4.170 -0.000 0.000 0.243 136 I C 1.659 177.580 176.117 -0.327 0.000 1.094 136 I CA 0.682 61.803 61.300 -0.299 0.000 1.507 136 I CB -1.328 36.374 38.000 -0.498 0.000 1.441 136 I HN 0.031 nan 8.210 nan 0.000 0.465 137 F N 1.934 121.866 119.950 -0.029 0.000 2.060 137 F HA -0.051 4.476 4.527 -0.000 0.000 0.295 137 F C 2.766 178.508 175.800 -0.095 0.000 1.120 137 F CA 1.741 59.730 58.000 -0.019 0.000 1.205 137 F CB -1.031 38.011 39.000 0.069 0.000 0.986 137 F HN 0.031 nan 8.300 nan 0.000 0.470 138 A N -0.804 122.036 122.820 0.033 0.000 1.877 138 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 138 A C 2.338 179.740 177.584 -0.304 0.000 1.186 138 A CA 2.064 53.987 52.037 -0.191 0.000 0.620 138 A CB -1.347 17.345 19.000 -0.512 0.000 0.822 138 A HN 0.348 nan 8.150 nan 0.000 0.443 139 S N -0.018 115.517 115.700 -0.274 0.000 2.365 139 S HA -0.254 4.216 4.470 -0.000 0.000 0.225 139 S C 2.091 176.482 174.600 -0.349 0.000 1.039 139 S CA 1.774 59.701 58.200 -0.455 0.000 1.033 139 S CB -0.679 62.451 63.200 -0.118 0.000 0.887 139 S HN 0.740 nan 8.310 nan 0.000 0.447 140 N N 0.302 118.857 118.700 -0.241 0.000 2.149 140 N HA -0.092 4.648 4.740 -0.000 0.000 0.188 140 N C 1.882 177.274 175.510 -0.196 0.000 1.019 140 N CA 1.356 54.272 53.050 -0.224 0.000 0.857 140 N CB -0.202 38.127 38.487 -0.265 0.000 0.997 140 N HN 0.444 nan 8.380 nan 0.000 0.426 141 L N -0.175 120.952 121.223 -0.160 0.000 2.093 141 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 141 L C 2.463 179.255 176.870 -0.131 0.000 1.085 141 L CA 1.019 55.805 54.840 -0.091 0.000 0.755 141 L CB -0.638 41.399 42.059 -0.035 0.000 0.904 141 L HN 0.259 nan 8.230 nan 0.000 0.435 142 Y N 1.105 121.155 120.300 -0.418 0.000 2.200 142 Y HA -0.204 4.346 4.550 -0.000 0.000 0.290 142 Y C 2.375 178.061 175.900 -0.357 0.000 1.137 142 Y CA 1.435 59.235 58.100 -0.501 0.000 1.163 142 Y CB -0.245 37.527 38.460 -1.147 0.000 0.988 142 Y HN 0.172 nan 8.280 nan 0.000 0.518 143 E N -0.605 119.279 120.200 -0.526 0.000 2.204 143 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 143 E C 1.920 178.328 176.600 -0.319 0.000 0.990 143 E CA 1.310 57.431 56.400 -0.466 0.000 0.821 143 E CB -0.124 29.409 29.700 -0.279 0.000 0.750 143 E HN 0.331 nan 8.360 nan 0.000 0.477 144 S N 0.027 115.590 115.700 -0.228 0.000 2.593 144 S HA -0.007 4.463 4.470 -0.000 0.000 0.217 144 S C 0.023 174.553 174.600 -0.117 0.000 0.966 144 S CA 0.119 58.242 58.200 -0.128 0.000 0.914 144 S CB 0.056 63.222 63.200 -0.057 0.000 0.776 144 S HN 0.268 nan 8.310 nan 0.000 0.523 145 E N -0.079 120.011 120.200 -0.183 0.000 2.971 145 E HA -0.175 4.175 4.350 -0.000 0.000 0.278 145 E C 0.584 177.155 176.600 -0.048 0.000 1.009 145 E CA 0.632 56.956 56.400 -0.126 0.000 0.862 145 E CB -1.958 27.682 29.700 -0.101 0.000 1.436 145 E HN 0.364 nan 8.360 nan 0.000 0.434 146 S N -0.714 114.968 115.700 -0.030 0.000 2.496 146 S HA 0.102 4.572 4.470 -0.000 0.000 0.224 146 S C 0.757 175.379 174.600 0.036 0.000 0.996 146 S CA 0.574 58.781 58.200 0.012 0.000 0.927 146 S CB 0.212 63.434 63.200 0.037 0.000 0.774 146 S HN 0.219 nan 8.310 nan 0.000 0.524 147 M N 2.451 122.087 119.600 0.060 0.000 2.456 147 M HA 0.347 4.827 4.480 -0.000 0.000 0.324 147 M C -0.503 175.901 176.300 0.173 0.000 1.124 147 M CA -0.841 54.536 55.300 0.128 0.000 0.959 147 M CB 1.786 34.502 32.600 0.194 0.000 1.692 147 M HN 0.101 nan 8.290 nan 0.000 0.444 148 N N 1.114 119.897 118.700 0.138 0.000 2.405 148 N HA 0.169 4.909 4.740 -0.000 0.000 0.269 148 N C 0.325 175.984 175.510 0.249 0.000 1.249 148 N CA -0.325 52.823 53.050 0.163 0.000 0.974 148 N CB 0.490 39.018 38.487 0.068 0.000 1.204 148 N HN 0.485 nan 8.380 nan 0.000 0.565 149 E N -0.503 119.844 120.200 0.245 0.000 2.110 149 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 149 E C 1.476 178.151 176.600 0.125 0.000 0.988 149 E CA 1.679 58.220 56.400 0.236 0.000 0.804 149 E CB -0.804 29.013 29.700 0.196 0.000 0.745 149 E HN 0.730 nan 8.360 nan 0.000 0.458 150 T N 1.630 116.224 114.554 0.067 0.000 2.708 150 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 150 T C 1.799 176.488 174.700 -0.018 0.000 1.037 150 T CA 1.418 63.521 62.100 0.005 0.000 1.146 150 T CB -0.196 68.650 68.868 -0.036 0.000 0.865 150 T HN 0.256 nan 8.240 nan 0.000 0.435 151 E N 0.023 120.205 120.200 -0.029 0.000 2.085 151 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 151 E C 1.948 178.714 176.600 0.277 0.000 0.994 151 E CA 1.041 57.406 56.400 -0.058 0.000 0.801 151 E CB -0.174 29.517 29.700 -0.015 0.000 0.743 151 E HN 0.649 nan 8.360 nan 0.000 0.453 152 W N 1.240 122.542 121.300 0.004 0.000 2.388 152 W HA -0.156 4.504 4.660 -0.000 0.000 0.294 152 W C 1.696 178.215 176.519 0.000 0.000 1.212 152 W CA 1.344 58.650 57.345 -0.065 0.000 1.271 152 W CB 0.063 29.220 29.460 -0.505 0.000 1.126 152 W HN 0.030 nan 8.180 nan 0.000 0.535 153 T N 1.776 116.288 114.554 -0.070 0.000 2.777 153 T HA -0.191 4.159 4.350 -0.000 0.000 0.266 153 T C 1.766 176.431 174.700 -0.059 0.000 1.040 153 T CA 1.895 63.895 62.100 -0.167 0.000 1.141 153 T CB -0.404 68.417 68.868 -0.079 0.000 0.868 153 T HN 0.119 nan 8.240 nan 0.000 0.444 154 I N -0.048 120.553 120.570 0.051 0.000 2.179 154 I HA -0.196 3.974 4.170 -0.000 0.000 0.242 154 I C 2.246 178.529 176.117 0.277 0.000 1.088 154 I CA 1.538 62.923 61.300 0.142 0.000 1.357 154 I CB -0.423 37.639 38.000 0.102 0.000 1.051 154 I HN 0.214 nan 8.210 nan 0.000 0.409 155 Y N 1.806 122.275 120.300 0.281 0.000 2.081 155 Y HA -0.359 4.191 4.550 -0.000 0.000 0.280 155 Y C 2.692 178.665 175.900 0.121 0.000 1.163 155 Y CA 1.947 60.177 58.100 0.217 0.000 1.135 155 Y CB -0.390 38.198 38.460 0.213 0.000 0.970 155 Y HN 0.184 nan 8.280 nan 0.000 0.498 156 Q N -0.630 119.101 119.800 -0.114 0.000 2.124 156 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 156 Q C 1.872 177.822 176.000 -0.083 0.000 0.977 156 Q CA 1.598 57.233 55.803 -0.280 0.000 0.850 156 Q CB -0.257 28.129 28.738 -0.587 0.000 0.901 156 Q HN 0.488 nan 8.270 nan 0.000 0.429 157 D N -0.195 120.199 120.400 -0.011 0.000 2.084 157 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 157 D C 1.399 177.790 176.300 0.152 0.000 0.990 157 D CA 0.967 55.000 54.000 0.056 0.000 0.826 157 D CB -0.229 40.602 40.800 0.051 0.000 0.971 157 D HN 0.320 nan 8.370 nan 0.000 0.453 158 W N 0.879 122.168 121.300 -0.017 0.000 2.318 158 W HA -0.235 4.425 4.660 -0.000 0.000 0.313 158 W C 2.515 179.043 176.519 0.015 0.000 1.221 158 W CA 2.219 59.574 57.345 0.016 0.000 1.266 158 W CB -0.654 28.783 29.460 -0.039 0.000 1.150 158 W HN 0.132 nan 8.180 nan 0.000 0.496 159 H N 0.138 119.200 119.070 -0.013 0.000 2.321 159 H HA -0.162 4.394 4.556 -0.000 0.000 0.300 159 H C 1.707 176.988 175.328 -0.079 0.000 1.087 159 H CA 2.251 58.187 56.048 -0.188 0.000 1.319 159 H CB -0.468 29.179 29.762 -0.191 0.000 1.379 159 H HN 0.077 nan 8.280 nan 0.000 0.501 160 D N -0.120 120.376 120.400 0.160 0.000 2.116 160 D HA -0.190 4.450 4.640 -0.000 0.000 0.193 160 D C 2.054 178.374 176.300 0.034 0.000 0.998 160 D CA 1.130 55.201 54.000 0.119 0.000 0.836 160 D CB -0.697 40.142 40.800 0.064 0.000 0.951 160 D HN 0.489 nan 8.370 nan 0.000 0.449 161 W N 0.490 121.700 121.300 -0.149 0.000 2.441 161 W HA -0.055 4.605 4.660 -0.000 0.000 0.302 161 W C 2.354 178.707 176.519 -0.276 0.000 1.191 161 W CA 0.763 57.995 57.345 -0.188 0.000 1.327 161 W CB -0.419 28.939 29.460 -0.171 0.000 1.128 161 W HN -0.154 nan 8.180 nan 0.000 0.522 162 M N 1.289 120.677 119.600 -0.353 0.000 2.144 162 M HA -0.260 4.220 4.480 -0.000 0.000 0.260 162 M C 1.454 177.513 176.300 -0.402 0.000 1.067 162 M CA 1.932 56.922 55.300 -0.517 0.000 1.095 162 M CB -0.642 31.453 32.600 -0.842 0.000 1.365 162 M HN -0.011 nan 8.290 nan 0.000 0.406 163 N N -0.710 117.780 118.700 -0.350 0.000 2.415 163 N HA -0.022 4.718 4.740 -0.000 0.000 0.176 163 N C 1.056 176.469 175.510 -0.162 0.000 1.042 163 N CA 0.531 53.469 53.050 -0.186 0.000 0.902 163 N CB -0.366 38.041 38.487 -0.134 0.000 0.986 163 N HN 0.396 nan 8.380 nan 0.000 0.447 164 N N 1.545 120.084 118.700 -0.267 0.000 2.223 164 N HA -0.090 4.650 4.740 -0.000 0.000 0.185 164 N C 1.679 176.895 175.510 -0.489 0.000 1.016 164 N CA 0.853 53.725 53.050 -0.296 0.000 0.863 164 N CB -0.099 38.220 38.487 -0.280 0.000 0.983 164 N HN 0.272 nan 8.380 nan 0.000 0.429 165 Q N -0.486 118.795 119.800 -0.865 0.000 2.119 165 Q HA 0.039 4.379 4.340 -0.000 0.000 0.201 165 Q C 0.463 175.896 176.000 -0.944 0.000 0.972 165 Q CA 0.990 56.127 55.803 -1.111 0.000 0.847 165 Q CB -0.064 27.596 28.738 -1.797 0.000 0.903 165 Q HN 0.357 nan 8.270 nan 0.000 0.433 170 L N 2.225 123.490 121.223 0.070 0.000 2.592 170 L HA 0.406 4.746 4.340 -0.000 0.000 0.227 170 L C 0.232 177.233 176.870 0.218 0.000 1.127 170 L CA 0.189 55.116 54.840 0.145 0.000 0.884 170 L CB -0.146 41.927 42.059 0.023 0.000 1.065 170 L HN 0.346 nan 8.230 nan 0.000 0.457 171 E N 1.515 121.773 120.200 0.095 0.000 2.452 171 E HA 0.107 4.457 4.350 -0.000 0.000 0.261 171 E C -0.439 176.271 176.600 0.183 0.000 0.987 171 E CA 0.014 56.449 56.400 0.058 0.000 0.926 171 E CB 0.713 30.178 29.700 -0.391 0.000 0.934 171 E HN 0.224 nan 8.360 nan 0.000 0.452 172 L N 3.115 124.580 121.223 0.404 0.000 2.375 172 L HA 0.123 4.463 4.340 -0.000 0.000 0.271 172 L C 0.967 177.961 176.870 0.207 0.000 1.107 172 L CA -0.316 54.694 54.840 0.282 0.000 0.806 172 L CB 0.718 42.986 42.059 0.349 0.000 1.146 172 L HN 0.590 nan 8.230 nan 0.000 0.447 173 D N 1.248 121.682 120.400 0.056 0.000 2.366 173 D HA 0.176 4.816 4.640 -0.000 0.000 0.205 173 D C 0.630 176.929 176.300 -0.002 0.000 1.022 173 D CA 0.457 54.459 54.000 0.003 0.000 0.868 173 D CB 1.286 42.033 40.800 -0.088 0.000 0.953 173 D HN 0.716 nan 8.370 nan 0.000 0.514 174 G N 0.225 109.054 108.800 0.048 0.000 2.547 174 G HA2 0.540 4.500 3.960 -0.000 0.000 0.291 174 G HA3 0.540 4.500 3.960 -0.000 0.000 0.291 174 G C -1.730 173.284 174.900 0.191 0.000 1.471 174 G CA -0.684 44.508 45.100 0.153 0.000 0.798 174 G HN -0.018 nan 8.290 nan 0.000 0.504 175 I N 0.120 120.813 120.570 0.205 0.000 2.608 175 I HA 0.497 4.667 4.170 -0.000 0.000 0.295 175 I C -0.659 175.479 176.117 0.034 0.000 1.049 175 I CA -0.896 60.464 61.300 0.100 0.000 1.063 175 I CB 2.581 40.542 38.000 -0.065 0.000 1.248 175 I HN 0.247 nan 8.210 nan 0.000 0.424 176 I N 5.368 125.969 120.570 0.050 0.000 2.355 176 I HA 0.198 4.367 4.170 -0.000 0.000 0.288 176 I C -1.222 174.910 176.117 0.026 0.000 0.999 176 I CA -0.726 60.548 61.300 -0.043 0.000 1.163 176 I CB 1.212 39.229 38.000 0.027 0.000 1.316 176 I HN 0.428 nan 8.210 nan 0.000 0.454 177 Y N 8.043 128.226 120.300 -0.196 0.000 2.454 177 Y HA 0.442 4.992 4.550 -0.000 0.000 0.345 177 Y C -0.652 175.130 175.900 -0.196 0.000 0.970 177 Y CA -1.269 56.731 58.100 -0.166 0.000 1.204 177 Y CB 0.568 38.915 38.460 -0.189 0.000 1.122 177 Y HN 0.360 nan 8.280 nan 0.000 0.514 178 L N 6.931 128.026 121.223 -0.213 0.000 2.342 178 L HA 0.287 4.627 4.340 -0.000 0.000 0.285 178 L C 0.142 176.689 176.870 -0.539 0.000 1.095 178 L CA -0.049 54.553 54.840 -0.397 0.000 0.843 178 L CB 0.543 42.440 42.059 -0.270 0.000 1.201 178 L HN 0.548 nan 8.230 nan 0.000 0.445 179 Q N 3.250 122.635 119.800 -0.691 0.000 2.331 179 Q HA 0.658 4.998 4.340 -0.000 0.000 0.257 179 Q C -0.972 174.857 176.000 -0.285 0.000 0.957 179 Q CA -0.449 54.957 55.803 -0.662 0.000 0.923 179 Q CB 1.640 29.927 28.738 -0.753 0.000 1.212 179 Q HN 0.766 nan 8.270 nan 0.000 0.443 180 A N 2.666 125.393 122.820 -0.155 0.000 2.454 180 A HA 0.639 4.959 4.320 -0.000 0.000 0.302 180 A C -0.307 177.207 177.584 -0.115 0.000 1.079 180 A CA -0.679 51.292 52.037 -0.111 0.000 0.731 180 A CB 1.400 20.342 19.000 -0.098 0.000 1.299 180 A HN 0.793 nan 8.150 nan 0.000 0.413 181 T N -0.113 114.345 114.554 -0.160 0.000 2.856 181 T HA 0.361 4.711 4.350 -0.000 0.000 0.306 181 T C -1.856 172.670 174.700 -0.291 0.000 1.062 181 T CA -0.890 61.034 62.100 -0.294 0.000 1.083 181 T CB 0.411 69.163 68.868 -0.193 0.000 0.984 181 T HN 0.284 nan 8.240 nan 0.000 0.542 182 P HA -0.078 nan 4.420 nan 0.000 0.217 182 P C 1.355 178.567 177.300 -0.146 0.000 1.148 182 P CA 1.070 64.032 63.100 -0.230 0.000 0.828 182 P CB 0.076 31.635 31.700 -0.236 0.000 0.783 183 E N -1.280 118.840 120.200 -0.132 0.000 2.106 183 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 183 E C 1.833 178.392 176.600 -0.068 0.000 0.984 183 E CA 1.367 57.715 56.400 -0.086 0.000 0.806 183 E CB -0.432 29.225 29.700 -0.073 0.000 0.750 183 E HN 0.215 nan 8.360 nan 0.000 0.458 184 T N 0.095 114.602 114.554 -0.078 0.000 2.674 184 T HA -0.179 4.171 4.350 -0.000 0.000 0.265 184 T C 2.056 176.736 174.700 -0.034 0.000 1.039 184 T CA 1.209 63.284 62.100 -0.042 0.000 1.150 184 T CB -0.422 68.407 68.868 -0.065 0.000 0.864 184 T HN 0.320 nan 8.240 nan 0.000 0.427 185 C N 1.077 120.333 119.300 -0.073 0.000 2.413 185 C HA -0.029 4.431 4.460 -0.000 0.000 0.276 185 C C 2.641 177.549 174.990 -0.135 0.000 1.248 185 C CA 0.305 59.276 59.018 -0.078 0.000 1.742 185 C CB -1.429 26.277 27.740 -0.056 0.000 2.017 185 C HN 0.479 nan 8.230 nan 0.000 0.481 186 L N 0.534 121.652 121.223 -0.175 0.000 2.046 186 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 186 L C 2.601 179.154 176.870 -0.529 0.000 1.077 186 L CA 2.383 57.002 54.840 -0.369 0.000 0.747 186 L CB -0.981 40.905 42.059 -0.288 0.000 0.896 186 L HN 0.484 nan 8.230 nan 0.000 0.432 187 H N -0.191 118.700 119.070 -0.299 0.000 2.319 187 H HA -0.139 4.417 4.556 -0.000 0.000 0.299 187 H C 2.316 177.573 175.328 -0.118 0.000 1.092 187 H CA 2.183 58.148 56.048 -0.138 0.000 1.302 187 H CB 0.002 29.727 29.762 -0.062 0.000 1.373 187 H HN 0.289 nan 8.280 nan 0.000 0.497 188 R N -0.409 119.962 120.500 -0.215 0.000 2.148 188 R HA -0.003 4.337 4.340 -0.000 0.000 0.223 188 R C 2.520 178.717 176.300 -0.172 0.000 1.088 188 R CA 1.158 57.125 56.100 -0.222 0.000 0.985 188 R CB -0.080 30.141 30.300 -0.131 0.000 0.880 188 R HN 0.391 nan 8.270 nan 0.000 0.451 189 I N -0.096 120.351 120.570 -0.205 0.000 2.179 189 I HA -0.337 3.833 4.170 -0.000 0.000 0.242 189 I C 1.845 177.930 176.117 -0.053 0.000 1.088 189 I CA 1.656 62.860 61.300 -0.161 0.000 1.357 189 I CB -0.332 37.517 38.000 -0.251 0.000 1.051 189 I HN 0.211 nan 8.210 nan 0.000 0.409 190 Y N 0.480 120.721 120.300 -0.098 0.000 2.145 190 Y HA -0.260 4.290 4.550 -0.000 0.000 0.286 190 Y C 2.595 178.417 175.900 -0.130 0.000 1.145 190 Y CA 0.557 58.597 58.100 -0.100 0.000 1.148 190 Y CB -0.289 38.122 38.460 -0.081 0.000 0.981 190 Y HN 0.109 nan 8.280 nan 0.000 0.507 191 L N 0.012 121.195 121.223 -0.066 0.000 2.013 191 L HA -0.290 4.050 4.340 -0.000 0.000 0.212 191 L C 2.668 179.510 176.870 -0.047 0.000 1.073 191 L CA 1.680 56.451 54.840 -0.115 0.000 0.753 191 L CB -0.573 41.344 42.059 -0.236 0.000 0.890 191 L HN 0.224 nan 8.230 nan 0.000 0.432 192 R N 0.342 120.818 120.500 -0.040 0.000 2.092 192 R HA -0.106 4.234 4.340 -0.000 0.000 0.231 192 R C 1.415 177.720 176.300 0.009 0.000 1.119 192 R CA 1.164 57.258 56.100 -0.010 0.000 0.970 192 R CB -0.210 30.087 30.300 -0.006 0.000 0.864 192 R HN 0.439 nan 8.270 nan 0.000 0.440 193 G N 1.001 109.815 108.800 0.023 0.000 2.179 193 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.257 193 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.257 193 G C -0.120 174.795 174.900 0.025 0.000 1.010 193 G CA 0.426 45.544 45.100 0.030 0.000 0.736 193 G HN 0.453 nan 8.290 nan 0.000 0.513 194 R N 0.232 120.749 120.500 0.027 0.000 2.473 194 R HA 0.087 4.427 4.340 -0.000 0.000 0.315 194 R C 1.708 178.021 176.300 0.023 0.000 0.972 194 R CA 0.099 56.218 56.100 0.032 0.000 1.047 194 R CB 0.090 30.419 30.300 0.047 0.000 0.932 194 R HN 0.303 nan 8.270 nan 0.000 0.411 195 N N 3.421 122.135 118.700 0.023 0.000 2.060 195 N HA -0.229 4.511 4.740 -0.000 0.000 0.195 195 N C 0.824 176.335 175.510 0.003 0.000 1.028 195 N CA 1.784 54.842 53.050 0.013 0.000 0.861 195 N CB 0.011 38.507 38.487 0.016 0.000 1.029 195 N HN 0.601 nan 8.380 nan 0.000 0.428 196 E N 0.732 120.949 120.200 0.028 0.000 2.209 196 E HA -0.122 4.228 4.350 -0.000 0.000 0.196 196 E C 1.302 177.825 176.600 -0.129 0.000 0.993 196 E CA 0.889 57.316 56.400 0.044 0.000 0.819 196 E CB -0.094 29.709 29.700 0.170 0.000 0.745 196 E HN 0.560 nan 8.360 nan 0.000 0.477 197 E N -0.164 119.941 120.200 -0.159 0.000 2.472 197 E HA 0.008 4.358 4.350 -0.000 0.000 0.196 197 E C 1.364 177.830 176.600 -0.224 0.000 1.033 197 E CA -0.067 56.136 56.400 -0.328 0.000 0.886 197 E CB 0.297 29.905 29.700 -0.152 0.000 0.944 197 E HN 0.143 nan 8.360 nan 0.000 0.492 198 Q N -0.328 119.413 119.800 -0.097 0.000 2.369 198 Q HA -0.030 4.310 4.340 -0.000 0.000 0.206 198 Q C 1.864 177.879 176.000 0.025 0.000 0.963 198 Q CA 0.991 56.811 55.803 0.029 0.000 0.894 198 Q CB -0.031 28.722 28.738 0.024 0.000 0.965 198 Q HN 0.288 nan 8.270 nan 0.000 0.475 199 G N -0.062 108.681 108.800 -0.095 0.000 3.042 199 G HA2 0.153 4.113 3.960 -0.000 0.000 0.212 199 G HA3 0.153 4.113 3.960 -0.000 0.000 0.212 199 G C 0.524 175.345 174.900 -0.132 0.000 1.166 199 G CA -0.380 44.670 45.100 -0.084 0.000 0.767 199 G HN 0.188 nan 8.290 nan 0.000 0.546 200 I N 3.093 123.530 120.570 -0.222 0.000 2.662 200 I HA 0.118 4.288 4.170 -0.000 0.000 0.285 200 I C -1.608 174.455 176.117 -0.089 0.000 1.161 200 I CA -1.380 59.765 61.300 -0.259 0.000 1.415 200 I CB 0.863 38.661 38.000 -0.336 0.000 1.385 200 I HN 0.021 nan 8.210 nan 0.000 0.552 201 P HA 0.074 nan 4.420 nan 0.000 0.281 201 P C 0.585 177.917 177.300 0.055 0.000 1.249 201 P CA -0.614 62.505 63.100 0.031 0.000 0.810 201 P CB 1.368 33.098 31.700 0.050 0.000 1.008 202 L N 2.023 123.268 121.223 0.037 0.000 2.089 202 L HA -0.256 4.084 4.340 -0.000 0.000 0.213 202 L C 1.960 178.855 176.870 0.042 0.000 1.079 202 L CA 2.170 57.022 54.840 0.020 0.000 0.758 202 L CB -1.072 40.993 42.059 0.010 0.000 0.891 202 L HN 0.317 nan 8.230 nan 0.000 0.433 203 E N -1.750 118.493 120.200 0.072 0.000 2.110 203 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 203 E C 1.957 178.617 176.600 0.099 0.000 0.988 203 E CA 1.638 58.087 56.400 0.081 0.000 0.804 203 E CB -0.529 29.225 29.700 0.089 0.000 0.745 203 E HN 0.692 nan 8.360 nan 0.000 0.458 204 Y N 0.696 121.001 120.300 0.009 0.000 2.200 204 Y HA -0.149 4.401 4.550 -0.000 0.000 0.290 204 Y C 1.743 177.646 175.900 0.005 0.000 1.137 204 Y CA 1.403 59.517 58.100 0.023 0.000 1.163 204 Y CB -0.006 38.482 38.460 0.047 0.000 0.988 204 Y HN -0.026 nan 8.280 nan 0.000 0.518 205 L N -0.140 121.184 121.223 0.168 0.000 2.093 205 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 205 L C 2.283 179.098 176.870 -0.091 0.000 1.085 205 L CA 1.599 56.472 54.840 0.055 0.000 0.755 205 L CB -0.628 41.454 42.059 0.038 0.000 0.904 205 L HN 0.269 nan 8.230 nan 0.000 0.435 206 E N 0.517 120.623 120.200 -0.157 0.000 2.070 206 E HA -0.270 4.080 4.350 -0.000 0.000 0.197 206 E C 2.194 178.403 176.600 -0.652 0.000 1.004 206 E CA 1.508 57.656 56.400 -0.420 0.000 0.805 206 E CB -0.040 29.512 29.700 -0.247 0.000 0.744 206 E HN 0.415 nan 8.360 nan 0.000 0.451 207 K N 0.477 120.717 120.400 -0.267 0.000 2.063 207 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 207 K C 2.191 178.696 176.600 -0.159 0.000 1.048 207 K CA 1.047 57.260 56.287 -0.124 0.000 0.928 207 K CB -0.143 32.291 32.500 -0.111 0.000 0.713 207 K HN 0.105 nan 8.250 nan 0.000 0.442 208 L N -0.130 120.970 121.223 -0.204 0.000 2.083 208 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 208 L C 2.560 179.487 176.870 0.095 0.000 1.083 208 L CA 1.278 56.041 54.840 -0.128 0.000 0.752 208 L CB -0.527 41.465 42.059 -0.112 0.000 0.899 208 L HN 0.307 nan 8.230 nan 0.000 0.433 209 H N -0.371 118.637 119.070 -0.103 0.000 2.321 209 H HA -0.202 4.354 4.556 -0.000 0.000 0.300 209 H C 2.157 177.507 175.328 0.038 0.000 1.087 209 H CA 2.004 58.016 56.048 -0.060 0.000 1.319 209 H CB -0.323 29.290 29.762 -0.247 0.000 1.379 209 H HN 0.280 nan 8.280 nan 0.000 0.501 210 Y N 0.564 120.918 120.300 0.091 0.000 2.165 210 Y HA -0.206 4.344 4.550 -0.000 0.000 0.286 210 Y C 2.602 178.507 175.900 0.007 0.000 1.155 210 Y CA 0.855 58.970 58.100 0.025 0.000 1.164 210 Y CB -0.083 38.406 38.460 0.048 0.000 0.978 210 Y HN 0.104 nan 8.280 nan 0.000 0.513 211 K N -0.155 120.316 120.400 0.119 0.000 2.057 211 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 211 K C 1.695 178.304 176.600 0.014 0.000 1.049 211 K CA 1.704 58.005 56.287 0.023 0.000 0.931 211 K CB -0.547 31.885 32.500 -0.112 0.000 0.714 211 K HN 0.500 nan 8.250 nan 0.000 0.440 212 H N 0.766 119.836 119.070 0.000 0.000 2.353 212 H HA -0.057 4.499 4.556 -0.000 0.000 0.300 212 H C 2.085 177.304 175.328 -0.182 0.000 1.090 212 H CA 1.450 57.468 56.048 -0.049 0.000 1.327 212 H CB 0.238 29.986 29.762 -0.023 0.000 1.383 212 H HN 0.200 nan 8.280 nan 0.000 0.508 213 E N -0.290 119.907 120.200 -0.005 0.000 2.107 213 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 213 E C 2.377 178.998 176.600 0.035 0.000 0.982 213 E CA 0.760 57.126 56.400 -0.058 0.000 0.809 213 E CB -0.146 29.532 29.700 -0.037 0.000 0.756 213 E HN 0.288 nan 8.360 nan 0.000 0.459 214 S N 0.250 116.056 115.700 0.177 0.000 2.368 214 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 214 S C 1.634 176.337 174.600 0.171 0.000 1.030 214 S CA 1.160 59.490 58.200 0.216 0.000 0.999 214 S CB -0.223 63.074 63.200 0.162 0.000 0.844 214 S HN 0.442 nan 8.310 nan 0.000 0.459 215 W N 1.448 122.689 121.300 -0.097 0.000 2.409 215 W HA 0.208 4.868 4.660 -0.000 0.000 0.299 215 W C 1.568 177.983 176.519 -0.173 0.000 1.203 215 W CA 1.010 58.273 57.345 -0.136 0.000 1.298 215 W CB -0.484 28.878 29.460 -0.164 0.000 1.127 215 W HN 0.320 nan 8.180 nan 0.000 0.528 216 L N -0.552 120.451 121.223 -0.368 0.000 2.642 216 L HA 0.096 4.436 4.340 -0.000 0.000 0.233 216 L C 1.836 178.481 176.870 -0.375 0.000 1.077 216 L CA -0.056 54.400 54.840 -0.640 0.000 0.879 216 L CB -0.236 41.179 42.059 -1.072 0.000 1.151 216 L HN -0.008 nan 8.230 nan 0.000 0.495 217 L N -1.236 119.811 121.223 -0.294 0.000 2.356 217 L HA 0.130 4.470 4.340 -0.000 0.000 0.193 217 L C 2.524 179.228 176.870 -0.277 0.000 1.087 217 L CA 1.182 55.857 54.840 -0.274 0.000 0.817 217 L CB -0.335 41.513 42.059 -0.352 0.000 1.035 217 L HN 0.093 nan 8.230 nan 0.000 0.482 218 H N 0.783 119.845 119.070 -0.014 0.000 2.502 218 H HA 0.163 4.718 4.556 -0.000 0.000 0.283 218 H C 0.310 175.632 175.328 -0.010 0.000 1.015 218 H CA 0.687 56.733 56.048 -0.004 0.000 1.298 218 H CB -0.012 29.755 29.762 0.008 0.000 1.411 218 H HN 0.276 nan 8.280 nan 0.000 0.556 219 R N 0.285 120.822 120.500 0.062 0.000 3.525 219 R HA -0.146 4.194 4.340 -0.000 0.000 0.276 219 R C 0.743 177.088 176.300 0.074 0.000 1.116 219 R CA 0.873 56.996 56.100 0.038 0.000 0.745 219 R CB -2.485 27.809 30.300 -0.010 0.000 1.185 219 R HN 0.546 nan 8.270 nan 0.000 0.454 220 T N -2.976 111.642 114.554 0.106 0.000 3.037 220 T HA 0.176 4.526 4.350 -0.000 0.000 0.251 220 T C 0.931 175.673 174.700 0.070 0.000 1.079 220 T CA -0.238 61.908 62.100 0.076 0.000 1.067 220 T CB 0.485 69.391 68.868 0.063 0.000 0.948 220 T HN 0.290 nan 8.240 nan 0.000 0.496 221 L N 2.478 123.761 121.223 0.100 0.000 2.369 221 L HA 0.544 4.884 4.340 -0.000 0.000 0.279 221 L C 0.320 177.197 176.870 0.012 0.000 1.108 221 L CA -0.434 54.446 54.840 0.067 0.000 0.852 221 L CB 0.149 42.259 42.059 0.086 0.000 1.169 221 L HN 0.268 nan 8.230 nan 0.000 0.452 222 K N 3.029 123.415 120.400 -0.024 0.000 2.201 222 K HA 0.562 4.882 4.320 -0.000 0.000 0.278 222 K C -0.074 176.408 176.600 -0.197 0.000 1.027 222 K CA -0.124 56.122 56.287 -0.068 0.000 0.909 222 K CB 1.051 33.544 32.500 -0.012 0.000 1.062 222 K HN 0.717 nan 8.250 nan 0.000 0.465 223 T N -1.745 112.630 114.554 -0.299 0.000 2.949 223 T HA 0.387 4.737 4.350 -0.000 0.000 0.287 223 T C 0.483 175.102 174.700 -0.136 0.000 1.034 223 T CA -0.289 61.522 62.100 -0.482 0.000 1.018 223 T CB 1.170 69.639 68.868 -0.664 0.000 1.135 223 T HN 0.592 nan 8.240 nan 0.000 0.532 224 N N -0.140 118.503 118.700 -0.095 0.000 2.410 224 N HA 0.147 4.887 4.740 -0.000 0.000 0.231 224 N C -1.166 174.067 175.510 -0.463 0.000 1.172 224 N CA -0.679 52.219 53.050 -0.253 0.000 0.849 224 N CB -0.844 37.502 38.487 -0.234 0.000 1.116 224 N HN 0.581 nan 8.380 nan 0.000 0.485 225 F N 0.012 119.975 119.950 0.022 0.000 2.443 225 F HA 0.359 4.886 4.527 0.000 0.000 0.369 225 F C 0.968 176.747 175.800 -0.036 0.000 1.090 225 F CA -1.038 56.994 58.000 0.053 0.000 1.129 225 F CB 1.215 40.230 39.000 0.025 0.000 1.367 225 F HN -0.061 nan 8.300 nan 0.000 0.465 226 D N 1.461 121.958 120.400 0.162 0.000 2.104 226 D HA -0.264 4.376 4.640 -0.000 0.000 0.194 226 D C 2.131 178.478 176.300 0.078 0.000 0.994 226 D CA 1.988 56.042 54.000 0.091 0.000 0.830 226 D CB -0.064 40.791 40.800 0.092 0.000 0.959 226 D HN 0.709 nan 8.370 nan 0.000 0.452 227 Y N 0.653 120.988 120.300 0.060 0.000 2.384 227 Y HA -0.079 4.471 4.550 -0.000 0.000 0.289 227 Y C 2.091 178.000 175.900 0.015 0.000 1.152 227 Y CA 0.618 58.740 58.100 0.038 0.000 1.258 227 Y CB -0.697 37.794 38.460 0.050 0.000 0.979 227 Y HN -0.078 nan 8.280 nan 0.000 0.549 228 L N 0.171 120.918 121.223 -0.794 0.000 2.141 228 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 228 L C 2.473 179.175 176.870 -0.281 0.000 1.094 228 L CA 0.984 55.393 54.840 -0.718 0.000 0.763 228 L CB -0.491 41.183 42.059 -0.643 0.000 0.908 228 L HN 0.283 nan 8.230 nan 0.000 0.437 229 Q N 0.256 119.960 119.800 -0.159 0.000 2.368 229 Q HA -0.202 4.138 4.340 -0.000 0.000 0.210 229 Q C 1.502 177.467 176.000 -0.059 0.000 0.982 229 Q CA 1.275 57.032 55.803 -0.078 0.000 0.884 229 Q CB -0.007 28.708 28.738 -0.039 0.000 0.933 229 Q HN 0.640 nan 8.270 nan 0.000 0.460 230 E N -0.811 119.356 120.200 -0.054 0.000 2.476 230 E HA 0.090 4.440 4.350 -0.000 0.000 0.199 230 E C -0.019 176.576 176.600 -0.008 0.000 1.021 230 E CA -0.193 56.199 56.400 -0.013 0.000 0.907 230 E CB 0.869 30.585 29.700 0.026 0.000 0.974 230 E HN -0.060 nan 8.360 nan 0.000 0.489 231 V N 4.788 124.676 119.914 -0.043 0.000 2.521 231 V HA 0.063 4.183 4.120 -0.000 0.000 0.286 231 V C -1.870 174.232 176.094 0.012 0.000 1.034 231 V CA -1.284 61.014 62.300 -0.004 0.000 1.045 231 V CB 0.390 32.195 31.823 -0.031 0.000 0.974 231 V HN 0.082 nan 8.190 nan 0.000 0.480 232 P HA 0.321 nan 4.420 nan 0.000 0.271 232 P C -0.800 176.622 177.300 0.203 0.000 1.218 232 P CA -0.057 63.130 63.100 0.144 0.000 0.780 232 P CB 0.899 32.727 31.700 0.213 0.000 0.901 233 I N 2.260 122.876 120.570 0.077 0.000 2.436 233 I HA 0.256 4.426 4.170 -0.000 0.000 0.289 233 I C -0.141 175.837 176.117 -0.233 0.000 1.010 233 I CA -1.067 60.187 61.300 -0.076 0.000 1.098 233 I CB 1.890 39.792 38.000 -0.164 0.000 1.266 233 I HN 0.142 nan 8.210 nan 0.000 0.434 234 L N 6.440 127.318 121.223 -0.575 0.000 2.257 234 L HA 0.476 4.816 4.340 -0.000 0.000 0.290 234 L C -0.162 176.497 176.870 -0.351 0.000 1.044 234 L CA 0.442 54.879 54.840 -0.672 0.000 0.810 234 L CB 1.210 42.529 42.059 -1.233 0.000 1.193 234 L HN 0.524 nan 8.230 nan 0.000 0.425 235 T N 6.590 121.006 114.554 -0.231 0.000 2.795 235 T HA 0.585 4.935 4.350 -0.000 0.000 0.282 235 T C -0.347 174.202 174.700 -0.252 0.000 0.980 235 T CA -0.243 61.744 62.100 -0.188 0.000 1.012 235 T CB 0.603 69.410 68.868 -0.102 0.000 0.936 235 T HN 0.405 nan 8.240 nan 0.000 0.457 236 L N 3.025 124.048 121.223 -0.334 0.000 2.356 236 L HA 0.436 4.776 4.340 -0.000 0.000 0.277 236 L C -0.025 176.633 176.870 -0.353 0.000 0.996 236 L CA -1.053 53.583 54.840 -0.339 0.000 0.822 236 L CB 1.804 43.602 42.059 -0.435 0.000 1.256 236 L HN 0.546 nan 8.230 nan 0.000 0.413 237 D N 2.924 123.170 120.400 -0.257 0.000 2.317 237 D HA 0.175 4.815 4.640 -0.000 0.000 0.252 237 D C 0.357 176.545 176.300 -0.186 0.000 1.174 237 D CA -0.115 53.758 54.000 -0.212 0.000 0.866 237 D CB 1.932 42.650 40.800 -0.137 0.000 1.127 237 D HN 0.357 nan 8.370 nan 0.000 0.467 238 V N 1.756 121.562 119.914 -0.180 0.000 3.085 238 V HA 0.254 4.374 4.120 -0.000 0.000 0.345 238 V C 1.184 177.251 176.094 -0.046 0.000 1.397 238 V CA -0.581 61.663 62.300 -0.094 0.000 1.165 238 V CB -0.046 31.709 31.823 -0.114 0.000 1.153 238 V HN 0.398 nan 8.190 nan 0.000 0.495 239 N N 1.271 119.933 118.700 -0.064 0.000 2.381 239 N HA -0.030 4.710 4.740 -0.000 0.000 0.182 239 N C 0.621 176.110 175.510 -0.034 0.000 1.025 239 N CA 0.760 53.777 53.050 -0.056 0.000 0.888 239 N CB 0.257 38.707 38.487 -0.062 0.000 0.965 239 N HN 0.603 nan 8.380 nan 0.000 0.438 240 E N 1.254 121.452 120.200 -0.004 0.000 2.349 240 E HA 0.033 4.383 4.350 -0.000 0.000 0.262 240 E C -0.300 176.302 176.600 0.002 0.000 1.088 240 E CA -0.446 55.960 56.400 0.009 0.000 0.899 240 E CB 0.489 30.210 29.700 0.036 0.000 1.044 240 E HN 0.042 nan 8.360 nan 0.000 0.420 241 D N 1.682 122.071 120.400 -0.017 0.000 2.583 241 D HA -0.083 4.557 4.640 -0.000 0.000 0.232 241 D C -0.055 176.286 176.300 0.069 0.000 1.128 241 D CA 0.004 53.979 54.000 -0.042 0.000 0.859 241 D CB 0.099 40.908 40.800 0.016 0.000 1.169 241 D HN 0.127 nan 8.370 nan 0.000 0.481 247 E N 0.693 121.032 120.200 0.232 0.000 2.181 247 E HA -0.395 3.955 4.350 -0.000 0.000 0.225 247 E C 2.158 178.815 176.600 0.096 0.000 1.073 247 E CA 3.182 59.658 56.400 0.126 0.000 0.916 247 E CB -1.622 28.131 29.700 0.090 0.000 0.793 247 E HN 0.421 nan 8.360 nan 0.000 0.472 248 S N 0.039 115.791 115.700 0.087 0.000 2.359 248 S HA -0.136 4.334 4.470 -0.000 0.000 0.223 248 S C 2.251 176.883 174.600 0.053 0.000 1.039 248 S CA 1.697 59.934 58.200 0.061 0.000 1.042 248 S CB -0.467 62.763 63.200 0.049 0.000 0.915 248 S HN 0.548 nan 8.310 nan 0.000 0.439 249 L N 1.104 122.346 121.223 0.031 0.000 2.043 249 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 249 L C 2.565 179.523 176.870 0.146 0.000 1.075 249 L CA 1.368 56.215 54.840 0.013 0.000 0.752 249 L CB -0.835 41.137 42.059 -0.145 0.000 0.891 249 L HN 0.258 nan 8.230 nan 0.000 0.432 250 V N -0.262 119.735 119.914 0.139 0.000 2.332 250 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 250 V C 2.455 178.624 176.094 0.124 0.000 1.055 250 V CA 2.027 64.380 62.300 0.089 0.000 1.038 250 V CB -0.529 31.297 31.823 0.005 0.000 0.651 250 V HN 0.475 nan 8.190 nan 0.000 0.450 251 E N 0.126 120.388 120.200 0.103 0.000 2.051 251 E HA -0.234 4.116 4.350 -0.000 0.000 0.192 251 E C 2.334 179.009 176.600 0.125 0.000 0.991 251 E CA 1.208 57.670 56.400 0.105 0.000 0.799 251 E CB -0.055 29.690 29.700 0.074 0.000 0.748 251 E HN 0.530 nan 8.360 nan 0.000 0.449 252 K N 0.018 120.481 120.400 0.106 0.000 2.160 252 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 252 K C 2.102 178.797 176.600 0.158 0.000 1.047 252 K CA 1.312 57.660 56.287 0.101 0.000 0.930 252 K CB -0.041 32.484 32.500 0.041 0.000 0.720 252 K HN 0.099 nan 8.250 nan 0.000 0.450 253 V N 1.633 121.663 119.914 0.193 0.000 2.283 253 V HA -0.203 3.917 4.120 -0.000 0.000 0.243 253 V C 2.351 178.633 176.094 0.314 0.000 1.039 253 V CA 1.347 63.806 62.300 0.265 0.000 1.016 253 V CB -0.413 31.558 31.823 0.246 0.000 0.650 253 V HN 0.236 nan 8.190 nan 0.000 0.449 254 K N 0.404 121.004 120.400 0.332 0.000 2.097 254 K HA -0.277 4.043 4.320 -0.000 0.000 0.214 254 K C 2.041 178.817 176.600 0.292 0.000 1.052 254 K CA 2.354 58.888 56.287 0.411 0.000 0.932 254 K CB -0.254 32.416 32.500 0.282 0.000 0.716 254 K HN 0.680 nan 8.250 nan 0.000 0.455 255 E N -1.272 119.063 120.200 0.226 0.000 2.086 255 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 255 E C 1.965 178.676 176.600 0.184 0.000 0.975 255 E CA 0.432 56.936 56.400 0.173 0.000 0.813 255 E CB -0.302 29.479 29.700 0.135 0.000 0.768 255 E HN 0.281 nan 8.360 nan 0.000 0.457 256 F N 2.255 122.245 119.950 0.067 0.000 2.063 256 F HA -0.314 4.213 4.527 -0.000 0.000 0.298 256 F C 2.004 177.826 175.800 0.037 0.000 1.105 256 F CA 1.475 59.501 58.000 0.044 0.000 1.215 256 F CB -0.111 38.914 39.000 0.042 0.000 0.972 256 F HN -0.075 nan 8.300 nan 0.000 0.483 257 L N 0.225 121.448 121.223 0.000 0.000 2.129 257 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 257 L C 2.715 179.523 176.870 -0.103 0.000 1.087 257 L CA 1.587 56.347 54.840 -0.133 0.000 0.757 257 L CB -0.992 41.070 42.059 0.004 0.000 0.896 257 L HN 0.396 nan 8.230 nan 0.000 0.434 258 S N -1.382 114.314 115.700 -0.006 0.000 2.481 258 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 258 S C 1.879 176.451 174.600 -0.048 0.000 0.996 258 S CA 1.125 59.325 58.200 -0.000 0.000 0.942 258 S CB -0.626 62.601 63.200 0.045 0.000 0.768 258 S HN 0.580 nan 8.310 nan 0.000 0.520 259 T N -0.337 114.156 114.554 -0.101 0.000 3.129 259 T HA 0.370 4.720 4.350 -0.000 0.000 0.251 259 T C 0.679 175.279 174.700 -0.167 0.000 1.117 259 T CA -0.326 61.707 62.100 -0.111 0.000 1.034 259 T CB -0.466 68.349 68.868 -0.089 0.000 0.968 259 T HN 0.348 nan 8.240 nan 0.000 0.526 260 L N 0.000 121.087 121.223 -0.226 0.000 2.949 260 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 260 L CA 0.000 54.700 54.840 -0.233 0.000 0.813 260 L CB 0.000 41.860 42.059 -0.331 0.000 0.961 260 L HN 0.000 nan 8.230 nan 0.000 0.502