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 2q0l_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIDCAIIGGG PAGLSAGLYA TRGGVKNAVL FEKGMPGGQI TGSSEIENYP DATA SEQUENCE GVKEVVSGLD FMQPWQEQCF RFGLKHEMTA VQRVSKKDSH FVILAEDGKT DATA SEQUENCE FEAKSVIIAT GGSPKRTGIK GESEYWGKGV STCATCDGFF YKNKEVAVLG DATA SEQUENCE GGDTAVEEAI YLANICKKVY LIHRRDGFRC APITLEHAKN NDKIEFLTPY DATA SEQUENCE VVEEIKGDAS GVSSLSIKNT ATNEKRELVV PGFFIFVGYD VNNAVLKQED DATA SEQUENCE NSMLCKCDEY GSIVVDFSMK TNVQGLFAAG DIRIFAPKQV VCAASDGATA DATA SEQUENCE ALSVISYLEH H 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 0.000 176.376 176.300 0.127 0.000 1.140 1 M CA 0.000 55.358 55.300 0.097 0.000 0.988 1 M CB 0.000 32.648 32.600 0.080 0.000 1.302 2 I N 2.309 122.984 120.570 0.174 0.000 2.648 2 I HA 0.031 4.210 4.170 0.015 0.000 0.284 2 I C 0.471 176.688 176.117 0.168 0.000 1.153 2 I CA 0.114 61.520 61.300 0.176 0.000 1.426 2 I CB 0.463 38.602 38.000 0.231 0.000 1.381 2 I HN 0.653 nan 8.210 nan 0.000 0.571 3 D N 3.275 123.758 120.400 0.139 0.000 2.120 3 D HA -0.049 4.600 4.640 0.015 0.000 0.202 3 D C 0.215 176.611 176.300 0.161 0.000 0.972 3 D CA 1.219 55.305 54.000 0.143 0.000 0.837 3 D CB 0.217 41.081 40.800 0.107 0.000 0.989 3 D HN 0.458 nan 8.370 nan 0.000 0.469 4 C N 0.940 120.319 119.300 0.131 0.000 2.516 4 C HA 0.712 5.181 4.460 0.015 0.000 0.338 4 C C -0.896 174.165 174.990 0.119 0.000 1.132 4 C CA -0.678 58.407 59.018 0.112 0.000 1.310 4 C CB 0.308 28.090 27.740 0.069 0.000 1.898 4 C HN 0.246 nan 8.230 nan 0.000 0.452 5 A N 6.657 129.551 122.820 0.122 0.000 2.260 5 A HA 0.768 5.097 4.320 0.015 0.000 0.308 5 A C -0.590 177.056 177.584 0.103 0.000 1.254 5 A CA -0.332 51.818 52.037 0.189 0.000 0.874 5 A CB 0.275 19.349 19.000 0.124 0.000 1.153 5 A HN 0.862 nan 8.150 nan 0.000 0.527 6 I N 4.054 124.728 120.570 0.173 0.000 2.330 6 I HA 0.248 4.427 4.170 0.015 0.000 0.289 6 I C -0.653 175.552 176.117 0.147 0.000 1.001 6 I CA -0.478 60.882 61.300 0.101 0.000 1.193 6 I CB 1.377 39.414 38.000 0.063 0.000 1.345 6 I HN 0.411 nan 8.210 nan 0.000 0.461 7 I N 5.965 126.567 120.570 0.053 0.000 2.307 7 I HA 0.562 4.741 4.170 0.015 0.000 0.287 7 I C 0.634 176.781 176.117 0.050 0.000 1.054 7 I CA -0.347 60.975 61.300 0.035 0.000 1.218 7 I CB -0.067 37.892 38.000 -0.069 0.000 1.398 7 I HN 0.807 nan 8.210 nan 0.000 0.475 8 G N 3.903 112.755 108.800 0.086 0.000 3.055 8 G HA2 0.125 4.094 3.960 0.015 0.000 0.685 8 G HA3 0.125 4.094 3.960 0.015 0.000 0.685 8 G C -0.063 174.881 174.900 0.073 0.000 1.212 8 G CA -0.525 44.615 45.100 0.067 0.000 0.822 8 G HN 0.944 nan 8.290 nan 0.000 0.610 9 G N 0.495 109.337 108.800 0.071 0.000 4.331 9 G HA2 0.696 4.665 3.960 0.015 0.000 0.299 9 G HA3 0.696 4.665 3.960 0.015 0.000 0.299 9 G C 0.830 175.755 174.900 0.042 0.000 1.158 9 G CA 0.979 46.126 45.100 0.079 0.000 0.916 9 G HN 1.325 nan 8.290 nan 0.000 0.553 10 G N 0.744 109.554 108.800 0.018 0.000 2.508 10 G HA2 0.458 4.427 3.960 0.015 0.000 0.278 10 G HA3 0.458 4.427 3.960 0.015 0.000 0.278 10 G C -0.471 174.397 174.900 -0.052 0.000 1.389 10 G CA -0.748 44.332 45.100 -0.033 0.000 1.050 10 G HN -0.015 nan 8.290 nan 0.000 0.522 11 P HA -0.141 nan 4.420 nan 0.000 0.216 11 P C 1.873 179.257 177.300 0.139 0.000 1.150 11 P CA 2.071 65.106 63.100 -0.109 0.000 0.837 11 P CB -0.011 31.598 31.700 -0.153 0.000 0.786 12 A N 0.474 123.349 122.820 0.092 0.000 1.858 12 A HA -0.058 4.271 4.320 0.015 0.000 0.216 12 A C 2.650 180.291 177.584 0.094 0.000 1.190 12 A CA 2.180 54.276 52.037 0.098 0.000 0.617 12 A CB -1.910 17.129 19.000 0.065 0.000 0.827 12 A HN 0.293 nan 8.150 nan 0.000 0.443 13 G N -0.439 108.406 108.800 0.075 0.000 2.402 13 G HA2 -0.102 3.867 3.960 0.015 0.000 0.216 13 G HA3 -0.102 3.867 3.960 0.015 0.000 0.216 13 G C 1.582 176.525 174.900 0.071 0.000 1.162 13 G CA 0.960 46.098 45.100 0.064 0.000 0.777 13 G HN 0.405 nan 8.290 nan 0.000 0.539 14 L N 0.585 121.878 121.223 0.117 0.000 2.017 14 L HA -0.096 4.253 4.340 0.015 0.000 0.208 14 L C 3.128 180.108 176.870 0.183 0.000 1.073 14 L CA 1.422 56.355 54.840 0.155 0.000 0.745 14 L CB -0.403 41.841 42.059 0.308 0.000 0.894 14 L HN 0.353 nan 8.230 nan 0.000 0.432 15 S N -0.459 115.406 115.700 0.276 0.000 2.368 15 S HA -0.189 4.290 4.470 0.015 0.000 0.225 15 S C 2.152 176.873 174.600 0.201 0.000 1.030 15 S CA 1.213 59.571 58.200 0.263 0.000 0.999 15 S CB -0.145 63.224 63.200 0.281 0.000 0.844 15 S HN 0.429 nan 8.310 nan 0.000 0.459 16 A N 0.893 123.779 122.820 0.111 0.000 1.908 16 A HA 0.054 4.383 4.320 0.015 0.000 0.218 16 A C 2.359 179.968 177.584 0.041 0.000 1.181 16 A CA 1.972 54.043 52.037 0.057 0.000 0.627 16 A CB -1.714 17.297 19.000 0.019 0.000 0.818 16 A HN 0.647 nan 8.150 nan 0.000 0.445 17 G N -0.290 108.506 108.800 -0.008 0.000 2.418 17 G HA2 -0.136 3.833 3.960 0.015 0.000 0.217 17 G HA3 -0.136 3.833 3.960 0.015 0.000 0.217 17 G C 1.485 176.334 174.900 -0.085 0.000 1.158 17 G CA 1.202 46.242 45.100 -0.099 0.000 0.771 17 G HN 0.502 nan 8.290 nan 0.000 0.545 18 L N -0.465 120.734 121.223 -0.040 0.000 1.989 18 L HA -0.033 4.316 4.340 0.015 0.000 0.211 18 L C 2.600 179.382 176.870 -0.147 0.000 1.071 18 L CA 1.712 56.520 54.840 -0.052 0.000 0.749 18 L CB -0.856 41.185 42.059 -0.030 0.000 0.890 18 L HN 0.297 nan 8.230 nan 0.000 0.431 19 Y N -0.387 119.844 120.300 -0.114 0.000 2.200 19 Y HA -0.147 4.412 4.550 0.015 0.000 0.290 19 Y C 2.523 178.350 175.900 -0.122 0.000 1.137 19 Y CA 1.641 59.662 58.100 -0.131 0.000 1.163 19 Y CB -0.816 37.585 38.460 -0.098 0.000 0.988 19 Y HN 0.335 nan 8.280 nan 0.000 0.518 20 A N -0.223 122.624 122.820 0.045 0.000 1.877 20 A HA -0.239 4.090 4.320 0.015 0.000 0.216 20 A C 2.342 179.908 177.584 -0.030 0.000 1.186 20 A CA 2.572 54.608 52.037 -0.002 0.000 0.620 20 A CB -1.398 17.596 19.000 -0.011 0.000 0.822 20 A HN 0.509 nan 8.150 nan 0.000 0.443 21 T N -2.691 111.836 114.554 -0.045 0.000 2.857 21 T HA -0.093 4.266 4.350 0.015 0.000 0.266 21 T C 1.941 176.599 174.700 -0.070 0.000 1.048 21 T CA 1.267 63.351 62.100 -0.027 0.000 1.139 21 T CB -0.287 68.590 68.868 0.015 0.000 0.874 21 T HN 0.418 nan 8.240 nan 0.000 0.455 22 R N 0.906 121.277 120.500 -0.214 0.000 2.280 22 R HA 0.141 4.490 4.340 0.015 0.000 0.207 22 R C 2.195 178.359 176.300 -0.225 0.000 1.043 22 R CA 0.679 56.553 56.100 -0.377 0.000 1.006 22 R CB -0.295 29.539 30.300 -0.776 0.000 0.885 22 R HN 0.573 nan 8.270 nan 0.000 0.467 23 G N -1.624 107.097 108.800 -0.132 0.000 3.189 23 G HA2 0.207 4.176 3.960 0.015 0.000 0.225 23 G HA3 0.207 4.176 3.960 0.015 0.000 0.225 23 G C 0.683 175.558 174.900 -0.041 0.000 1.159 23 G CA 0.355 45.414 45.100 -0.069 0.000 0.763 23 G HN 0.404 nan 8.290 nan 0.000 0.549 24 G N -0.942 107.835 108.800 -0.038 0.000 2.176 24 G HA2 -0.236 3.733 3.960 0.015 0.000 0.232 24 G HA3 -0.236 3.733 3.960 0.015 0.000 0.232 24 G C 0.248 175.148 174.900 -0.000 0.000 0.986 24 G CA -0.034 45.056 45.100 -0.016 0.000 0.643 24 G HN 0.656 nan 8.290 nan 0.000 0.522 25 V N 2.136 122.051 119.914 0.002 0.000 2.479 25 V HA 0.212 4.341 4.120 0.015 0.000 0.281 25 V C 1.628 177.736 176.094 0.022 0.000 1.031 25 V CA 0.330 62.641 62.300 0.018 0.000 1.038 25 V CB 1.332 33.167 31.823 0.019 0.000 0.981 25 V HN 0.223 nan 8.190 nan 0.000 0.478 26 K N 3.078 123.497 120.400 0.031 0.000 2.167 26 K HA 0.032 4.361 4.320 0.015 0.000 0.203 26 K C 0.799 177.423 176.600 0.039 0.000 1.052 26 K CA 0.698 57.005 56.287 0.033 0.000 0.956 26 K CB -0.033 32.488 32.500 0.034 0.000 0.735 26 K HN 0.591 nan 8.250 nan 0.000 0.451 27 N N 0.495 119.223 118.700 0.047 0.000 2.716 27 N HA 0.236 4.985 4.740 0.015 0.000 0.253 27 N C -1.951 173.593 175.510 0.057 0.000 1.170 27 N CA -0.165 52.918 53.050 0.054 0.000 0.807 27 N CB 0.963 39.492 38.487 0.069 0.000 1.183 27 N HN -0.013 nan 8.380 nan 0.000 0.524 28 A N 1.899 124.737 122.820 0.031 0.000 2.318 28 A HA 0.750 5.079 4.320 0.015 0.000 0.324 28 A C -0.845 176.732 177.584 -0.012 0.000 1.170 28 A CA -0.508 51.540 52.037 0.018 0.000 0.810 28 A CB 1.144 20.136 19.000 -0.012 0.000 1.198 28 A HN 0.255 nan 8.150 nan 0.000 0.484 29 V N 3.249 123.164 119.914 0.001 0.000 2.483 29 V HA 0.347 4.476 4.120 0.015 0.000 0.297 29 V C -0.797 175.247 176.094 -0.084 0.000 1.027 29 V CA -0.474 61.766 62.300 -0.099 0.000 0.855 29 V CB 1.480 33.188 31.823 -0.191 0.000 0.995 29 V HN 0.821 nan 8.190 nan 0.000 0.424 30 L N 5.975 127.124 121.223 -0.124 0.000 2.261 30 L HA 0.587 4.936 4.340 0.015 0.000 0.289 30 L C -0.836 175.984 176.870 -0.083 0.000 1.059 30 L CA 0.321 55.149 54.840 -0.021 0.000 0.816 30 L CB 0.239 42.300 42.059 0.005 0.000 1.191 30 L HN 0.439 nan 8.230 nan 0.000 0.431 31 F N 4.085 124.018 119.950 -0.028 0.000 2.411 31 F HA 0.555 5.091 4.527 0.015 0.000 0.355 31 F C 0.309 176.107 175.800 -0.003 0.000 1.117 31 F CA -0.287 57.684 58.000 -0.049 0.000 1.139 31 F CB 1.175 40.110 39.000 -0.110 0.000 1.120 31 F HN 0.496 nan 8.300 nan 0.000 0.493 32 E N 2.685 122.971 120.200 0.144 0.000 2.311 32 E HA 0.226 4.585 4.350 0.015 0.000 0.281 32 E C -0.194 176.453 176.600 0.079 0.000 0.905 32 E CA -0.812 55.652 56.400 0.107 0.000 0.778 32 E CB 1.216 30.978 29.700 0.103 0.000 1.240 32 E HN 0.536 nan 8.360 nan 0.000 0.410 33 K N 2.034 122.472 120.400 0.064 0.000 2.296 33 K HA 0.224 4.553 4.320 0.015 0.000 0.200 33 K C 0.802 177.419 176.600 0.028 0.000 1.048 33 K CA 0.817 57.132 56.287 0.048 0.000 0.966 33 K CB 0.419 32.942 32.500 0.038 0.000 0.754 33 K HN 0.329 nan 8.250 nan 0.000 0.466 34 G N 1.040 109.854 108.800 0.024 0.000 3.252 34 G HA2 0.367 4.336 3.960 0.015 0.000 0.181 34 G HA3 0.367 4.336 3.960 0.015 0.000 0.181 34 G C -1.280 173.627 174.900 0.011 0.000 1.187 34 G CA -0.945 44.161 45.100 0.010 0.000 0.886 34 G HN 0.144 nan 8.290 nan 0.000 0.615 35 M N 1.924 121.526 119.600 0.002 0.000 2.200 35 M HA 0.365 4.854 4.480 0.015 0.000 0.355 35 M C -2.252 174.062 176.300 0.022 0.000 1.283 35 M CA -1.314 53.988 55.300 0.004 0.000 1.124 35 M CB 1.370 33.965 32.600 -0.009 0.000 1.625 35 M HN 0.087 nan 8.290 nan 0.000 0.463 36 P HA 0.296 nan 4.420 nan 0.000 0.271 36 P C -0.034 177.271 177.300 0.008 0.000 1.218 36 P CA 0.142 63.280 63.100 0.065 0.000 0.780 36 P CB 0.965 32.763 31.700 0.163 0.000 0.901 37 G N 0.063 108.839 108.800 -0.041 0.000 3.685 37 G HA2 0.344 4.313 3.960 0.015 0.000 0.215 37 G HA3 0.344 4.313 3.960 0.015 0.000 0.215 37 G C 0.422 175.249 174.900 -0.121 0.000 0.987 37 G CA 0.988 46.011 45.100 -0.127 0.000 0.884 37 G HN 0.917 nan 8.290 nan 0.000 0.406 38 G N 0.314 109.084 108.800 -0.051 0.000 2.642 38 G HA2 -0.202 3.767 3.960 0.015 0.000 0.231 38 G HA3 -0.202 3.767 3.960 0.015 0.000 0.231 38 G C 0.668 175.569 174.900 0.001 0.000 1.338 38 G CA 0.751 45.837 45.100 -0.024 0.000 0.883 38 G HN 0.796 nan 8.290 nan 0.000 0.570 39 Q N -0.744 119.073 119.800 0.030 0.000 2.226 39 Q HA 0.029 4.378 4.340 0.015 0.000 0.204 39 Q C 2.690 178.742 176.000 0.086 0.000 0.975 39 Q CA 1.379 57.230 55.803 0.080 0.000 0.866 39 Q CB 0.026 28.834 28.738 0.116 0.000 0.915 39 Q HN 0.565 nan 8.270 nan 0.000 0.440 40 I N 1.226 121.818 120.570 0.037 0.000 2.567 40 I HA -0.226 3.953 4.170 0.015 0.000 0.257 40 I C 2.064 178.207 176.117 0.042 0.000 1.184 40 I CA 1.346 62.662 61.300 0.026 0.000 1.451 40 I CB -0.035 37.956 38.000 -0.016 0.000 1.089 40 I HN 0.305 nan 8.210 nan 0.000 0.441 41 T N -2.546 112.032 114.554 0.040 0.000 3.051 41 T HA -0.027 4.332 4.350 0.015 0.000 0.269 41 T C 1.706 176.448 174.700 0.070 0.000 1.127 41 T CA 0.786 62.912 62.100 0.044 0.000 1.107 41 T CB -0.699 68.182 68.868 0.021 0.000 0.898 41 T HN 0.438 nan 8.240 nan 0.000 0.517 42 G N 0.452 109.322 108.800 0.117 0.000 2.813 42 G HA2 0.190 4.159 3.960 0.015 0.000 0.209 42 G HA3 0.190 4.159 3.960 0.015 0.000 0.209 42 G C 0.490 175.478 174.900 0.146 0.000 1.150 42 G CA 0.012 45.232 45.100 0.199 0.000 0.785 42 G HN 0.584 nan 8.290 nan 0.000 0.535 43 S N -0.641 115.095 115.700 0.059 0.000 2.525 43 S HA 0.456 4.935 4.470 0.015 0.000 0.290 43 S C 1.305 175.895 174.600 -0.017 0.000 1.152 43 S CA -0.461 57.731 58.200 -0.012 0.000 1.072 43 S CB 1.652 64.832 63.200 -0.034 0.000 1.027 43 S HN 0.038 nan 8.310 nan 0.000 0.500 44 S N 2.552 118.220 115.700 -0.053 0.000 2.522 44 S HA 0.081 4.560 4.470 0.015 0.000 0.227 44 S C 0.109 174.655 174.600 -0.089 0.000 0.986 44 S CA 0.269 58.435 58.200 -0.056 0.000 0.929 44 S CB -0.280 62.882 63.200 -0.064 0.000 0.769 44 S HN 0.845 nan 8.310 nan 0.000 0.529 45 E N 0.057 120.180 120.200 -0.129 0.000 2.354 45 E HA 0.541 4.900 4.350 0.015 0.000 0.283 45 E C -1.306 175.276 176.600 -0.030 0.000 0.938 45 E CA -0.702 55.617 56.400 -0.136 0.000 0.777 45 E CB 1.117 30.596 29.700 -0.367 0.000 1.222 45 E HN 0.182 nan 8.360 nan 0.000 0.423 46 I N 2.082 122.683 120.570 0.052 0.000 2.582 46 I HA 0.319 4.498 4.170 0.015 0.000 0.292 46 I C -0.289 175.911 176.117 0.139 0.000 1.066 46 I CA -0.454 60.890 61.300 0.073 0.000 1.053 46 I CB 1.728 39.605 38.000 -0.206 0.000 1.241 46 I HN 0.900 nan 8.210 nan 0.000 0.421 47 E N 4.113 124.418 120.200 0.176 0.000 2.676 47 E HA 0.083 4.442 4.350 0.015 0.000 0.225 47 E C -0.431 176.192 176.600 0.039 0.000 0.944 47 E CA -0.184 56.287 56.400 0.119 0.000 1.156 47 E CB 0.111 29.899 29.700 0.146 0.000 1.117 47 E HN 0.688 nan 8.360 nan 0.000 0.523 48 N N 0.592 119.302 118.700 0.017 0.000 2.234 48 N HA -0.024 4.725 4.740 0.015 0.000 0.227 48 N C -0.885 174.659 175.510 0.057 0.000 1.151 48 N CA -0.470 52.580 53.050 -0.000 0.000 0.865 48 N CB -0.349 38.118 38.487 -0.034 0.000 1.066 48 N HN 0.127 nan 8.380 nan 0.000 0.515 49 Y N 2.725 123.006 120.300 -0.031 0.000 2.436 49 Y HA 0.415 4.974 4.550 0.015 0.000 0.343 49 Y C -2.260 173.705 175.900 0.108 0.000 1.008 49 Y CA -2.436 55.704 58.100 0.067 0.000 1.241 49 Y CB 0.671 39.225 38.460 0.157 0.000 1.153 49 Y HN -0.001 nan 8.280 nan 0.000 0.521 50 P HA 0.162 nan 4.420 nan 0.000 0.264 50 P C 0.552 177.729 177.300 -0.205 0.000 1.193 50 P CA 1.615 64.568 63.100 -0.246 0.000 0.763 50 P CB 0.633 32.178 31.700 -0.259 0.000 0.810 51 G N 1.495 110.269 108.800 -0.042 0.000 2.213 51 G HA2 -0.194 3.775 3.960 0.015 0.000 0.236 51 G HA3 -0.194 3.775 3.960 0.015 0.000 0.236 51 G C -0.078 174.892 174.900 0.117 0.000 0.991 51 G CA -0.215 44.897 45.100 0.020 0.000 0.629 51 G HN 0.535 nan 8.290 nan 0.000 0.517 52 V N 2.624 122.666 119.914 0.213 0.000 2.293 52 V HA 0.410 4.539 4.120 0.015 0.000 0.275 52 V C 1.401 177.618 176.094 0.204 0.000 1.021 52 V CA 0.223 62.692 62.300 0.281 0.000 0.815 52 V CB 1.401 33.542 31.823 0.531 0.000 1.025 52 V HN 0.365 nan 8.190 nan 0.000 0.448 53 K N 2.891 123.376 120.400 0.143 0.000 2.103 53 K HA 0.032 4.361 4.320 0.015 0.000 0.204 53 K C 0.581 177.248 176.600 0.111 0.000 1.052 53 K CA 0.861 57.209 56.287 0.103 0.000 0.945 53 K CB 0.448 32.994 32.500 0.076 0.000 0.722 53 K HN 0.527 nan 8.250 nan 0.000 0.443 54 E N 1.756 122.033 120.200 0.128 0.000 2.259 54 E HA 0.110 4.469 4.350 0.015 0.000 0.281 54 E C -0.896 175.791 176.600 0.143 0.000 1.027 54 E CA -0.368 56.105 56.400 0.120 0.000 0.838 54 E CB 1.886 31.651 29.700 0.110 0.000 1.066 54 E HN -0.062 nan 8.360 nan 0.000 0.401 55 V N 4.382 124.372 119.914 0.126 0.000 2.455 55 V HA 0.189 4.318 4.120 0.015 0.000 0.273 55 V C 0.508 176.669 176.094 0.112 0.000 1.045 55 V CA -0.231 62.150 62.300 0.134 0.000 0.976 55 V CB 0.599 32.509 31.823 0.145 0.000 0.993 55 V HN 0.461 nan 8.190 nan 0.000 0.475 56 V N 2.096 122.083 119.914 0.121 0.000 3.181 56 V HA 0.810 4.939 4.120 0.015 0.000 0.308 56 V C 0.030 176.178 176.094 0.090 0.000 1.214 56 V CA -0.667 61.699 62.300 0.110 0.000 1.053 56 V CB 1.907 33.821 31.823 0.152 0.000 1.069 56 V HN 0.803 nan 8.190 nan 0.000 0.441 57 S N 0.750 116.494 115.700 0.074 0.000 2.576 57 S HA 0.383 4.862 4.470 0.015 0.000 0.272 57 S C 1.414 176.075 174.600 0.101 0.000 1.352 57 S CA 0.280 58.513 58.200 0.056 0.000 1.021 57 S CB 0.754 63.980 63.200 0.043 0.000 0.887 57 S HN 1.998 nan 8.310 nan 0.000 0.542 58 G N 0.563 109.404 108.800 0.070 0.000 2.442 58 G HA2 -0.160 3.809 3.960 0.015 0.000 0.219 58 G HA3 -0.160 3.809 3.960 0.015 0.000 0.219 58 G C 1.183 176.162 174.900 0.131 0.000 1.141 58 G CA 0.882 46.042 45.100 0.099 0.000 0.763 58 G HN 0.680 nan 8.290 nan 0.000 0.554 59 L N 0.915 122.186 121.223 0.080 0.000 2.017 59 L HA -0.028 4.321 4.340 0.015 0.000 0.208 59 L C 2.135 179.048 176.870 0.072 0.000 1.073 59 L CA 2.219 57.093 54.840 0.057 0.000 0.745 59 L CB -0.450 41.632 42.059 0.038 0.000 0.894 59 L HN 0.084 nan 8.230 nan 0.000 0.432 60 D N -1.161 119.296 120.400 0.095 0.000 2.178 60 D HA -0.219 4.430 4.640 0.015 0.000 0.202 60 D C 1.978 178.362 176.300 0.141 0.000 0.974 60 D CA 1.259 55.319 54.000 0.100 0.000 0.841 60 D CB -0.289 40.570 40.800 0.097 0.000 0.953 60 D HN 0.413 nan 8.370 nan 0.000 0.478 61 F N 0.951 120.931 119.950 0.049 0.000 2.134 61 F HA -0.160 4.377 4.527 0.017 0.000 0.299 61 F C 1.954 177.816 175.800 0.105 0.000 1.097 61 F CA 1.167 59.216 58.000 0.082 0.000 1.264 61 F CB -0.038 38.989 39.000 0.045 0.000 1.001 61 F HN -0.175 nan 8.300 nan 0.000 0.479 62 M N 0.216 119.752 119.600 -0.105 0.000 2.558 62 M HA -0.073 4.416 4.480 0.015 0.000 0.255 62 M C 2.093 178.364 176.300 -0.048 0.000 1.113 62 M CA 0.727 55.824 55.300 -0.339 0.000 1.097 62 M CB -1.245 31.166 32.600 -0.316 0.000 1.426 62 M HN 0.338 nan 8.290 nan 0.000 0.488 63 Q N 1.618 121.430 119.800 0.020 0.000 2.061 63 Q HA -0.145 4.204 4.340 0.015 0.000 0.204 63 Q C -0.958 175.099 176.000 0.095 0.000 0.984 63 Q CA 1.924 57.759 55.803 0.052 0.000 0.846 63 Q CB -1.239 27.523 28.738 0.040 0.000 0.902 63 Q HN 0.263 nan 8.270 nan 0.000 0.421 64 P HA -0.122 nan 4.420 nan 0.000 0.222 64 P C 0.643 178.016 177.300 0.121 0.000 1.147 64 P CA 0.999 64.143 63.100 0.073 0.000 0.790 64 P CB -0.658 31.045 31.700 0.005 0.000 0.780 65 W N 0.467 121.706 121.300 -0.102 0.000 2.392 65 W HA -0.046 4.621 4.660 0.013 0.000 0.279 65 W C 2.449 179.007 176.519 0.065 0.000 1.225 65 W CA 0.673 57.991 57.345 -0.046 0.000 1.233 65 W CB -1.325 28.087 29.460 -0.080 0.000 1.122 65 W HN 0.018 nan 8.180 nan 0.000 0.561 66 Q N 0.226 120.203 119.800 0.294 0.000 2.016 66 Q HA -0.190 4.159 4.340 0.015 0.000 0.200 66 Q C 2.114 178.275 176.000 0.269 0.000 0.978 66 Q CA 1.550 57.519 55.803 0.276 0.000 0.833 66 Q CB -0.958 27.851 28.738 0.117 0.000 0.895 66 Q HN 0.365 nan 8.270 nan 0.000 0.427 67 E N 0.960 121.244 120.200 0.140 0.000 2.072 67 E HA -0.198 4.161 4.350 0.015 0.000 0.191 67 E C 1.927 178.572 176.600 0.075 0.000 0.985 67 E CA 1.096 57.547 56.400 0.086 0.000 0.801 67 E CB 0.084 29.797 29.700 0.022 0.000 0.750 67 E HN 0.391 nan 8.360 nan 0.000 0.452 68 Q N -0.157 119.679 119.800 0.061 0.000 2.046 68 Q HA -0.127 4.222 4.340 0.015 0.000 0.200 68 Q C 2.333 178.378 176.000 0.074 0.000 0.975 68 Q CA 1.876 57.688 55.803 0.016 0.000 0.836 68 Q CB -0.125 28.595 28.738 -0.031 0.000 0.896 68 Q HN 0.371 nan 8.270 nan 0.000 0.428 69 C N -0.074 119.300 119.300 0.124 0.000 2.456 69 C HA -0.014 4.455 4.460 0.015 0.000 0.279 69 C C 1.798 176.718 174.990 -0.117 0.000 1.427 69 C CA 0.107 59.155 59.018 0.050 0.000 1.778 69 C CB -1.036 26.738 27.740 0.058 0.000 1.842 69 C HN 0.456 nan 8.230 nan 0.000 0.531 70 F N 0.156 120.100 119.950 -0.009 0.000 2.727 70 F HA 0.194 4.729 4.527 0.015 0.000 0.302 70 F C 2.251 177.973 175.800 -0.131 0.000 1.097 70 F CA 0.111 58.067 58.000 -0.073 0.000 1.330 70 F CB -0.460 38.486 39.000 -0.090 0.000 1.084 70 F HN 0.053 nan 8.300 nan 0.000 0.578 71 R N -0.115 120.293 120.500 -0.154 0.000 2.237 71 R HA -0.090 4.259 4.340 0.015 0.000 0.219 71 R C 0.521 176.422 176.300 -0.665 0.000 1.080 71 R CA 1.283 57.076 56.100 -0.511 0.000 0.995 71 R CB -0.178 29.588 30.300 -0.890 0.000 0.875 71 R HN 0.250 nan 8.270 nan 0.000 0.462 72 F N -1.307 118.623 119.950 -0.034 0.000 2.668 72 F HA 0.373 4.909 4.527 0.015 0.000 0.301 72 F C 1.154 176.928 175.800 -0.043 0.000 1.106 72 F CA 0.271 58.241 58.000 -0.049 0.000 1.289 72 F CB 1.497 40.447 39.000 -0.083 0.000 1.006 72 F HN 0.133 nan 8.300 nan 0.000 0.535 73 G N 0.535 109.371 108.800 0.060 0.000 2.184 73 G HA2 -0.230 3.739 3.960 0.015 0.000 0.206 73 G HA3 -0.230 3.739 3.960 0.015 0.000 0.206 73 G C -0.097 174.816 174.900 0.021 0.000 0.995 73 G CA -0.535 44.594 45.100 0.048 0.000 0.651 73 G HN 0.204 nan 8.290 nan 0.000 0.511 74 L N 1.385 122.579 121.223 -0.047 0.000 2.514 74 L HA 0.563 4.912 4.340 0.015 0.000 0.280 74 L C 0.536 177.383 176.870 -0.038 0.000 1.223 74 L CA 0.442 55.179 54.840 -0.171 0.000 0.864 74 L CB 0.359 42.067 42.059 -0.584 0.000 1.118 74 L HN 0.237 nan 8.230 nan 0.000 0.494 75 K N 3.186 123.563 120.400 -0.037 0.000 2.156 75 K HA 0.484 4.813 4.320 0.015 0.000 0.254 75 K C -1.243 175.381 176.600 0.040 0.000 0.950 75 K CA -0.755 55.557 56.287 0.042 0.000 0.849 75 K CB 1.182 33.702 32.500 0.034 0.000 1.100 75 K HN 0.601 nan 8.250 nan 0.000 0.434 76 H N 0.401 119.557 119.070 0.144 0.000 2.458 76 H HA 0.342 4.907 4.556 0.015 0.000 0.330 76 H C -0.994 174.244 175.328 -0.151 0.000 1.111 76 H CA -0.935 55.142 56.048 0.048 0.000 1.245 76 H CB 1.301 31.034 29.762 -0.049 0.000 1.456 76 H HN 0.414 nan 8.280 nan 0.000 0.488 77 E N 2.210 122.301 120.200 -0.181 0.000 2.235 77 E HA 0.211 4.570 4.350 0.015 0.000 0.252 77 E C -1.062 175.458 176.600 -0.134 0.000 0.886 77 E CA -0.613 55.605 56.400 -0.304 0.000 0.767 77 E CB 0.857 30.017 29.700 -0.901 0.000 1.205 77 E HN 0.642 nan 8.360 nan 0.000 0.421 78 M N 5.115 124.695 119.600 -0.034 0.000 2.497 78 M HA 0.274 4.763 4.480 0.015 0.000 0.336 78 M C -1.141 175.187 176.300 0.047 0.000 1.378 78 M CA 0.303 55.609 55.300 0.010 0.000 1.375 78 M CB -0.326 32.270 32.600 -0.007 0.000 1.337 78 M HN 0.647 nan 8.290 nan 0.000 0.461 79 T N 1.149 115.753 114.554 0.083 0.000 2.830 79 T HA 0.691 5.050 4.350 0.015 0.000 0.322 79 T C -0.958 173.819 174.700 0.128 0.000 1.501 79 T CA -1.068 61.106 62.100 0.124 0.000 1.036 79 T CB 1.393 70.379 68.868 0.197 0.000 1.379 79 T HN 0.550 nan 8.240 nan 0.000 0.493 80 A N 1.741 124.622 122.820 0.101 0.000 2.276 80 A HA 0.664 4.993 4.320 0.015 0.000 0.300 80 A C 0.200 177.830 177.584 0.076 0.000 1.235 80 A CA -0.649 51.432 52.037 0.074 0.000 0.867 80 A CB 0.104 19.133 19.000 0.048 0.000 1.137 80 A HN 0.917 nan 8.150 nan 0.000 0.527 81 V N 3.538 123.480 119.914 0.045 0.000 2.555 81 V HA 0.049 4.178 4.120 0.015 0.000 0.286 81 V C 1.406 177.500 176.094 0.000 0.000 1.044 81 V CA 0.269 62.567 62.300 -0.004 0.000 1.026 81 V CB 1.102 32.860 31.823 -0.107 0.000 0.981 81 V HN 1.155 nan 8.190 nan 0.000 0.480 82 Q N 4.376 124.183 119.800 0.012 0.000 2.226 82 Q HA 0.163 4.512 4.340 0.015 0.000 0.199 82 Q C 0.985 176.984 176.000 -0.002 0.000 0.945 82 Q CA 0.633 56.442 55.803 0.010 0.000 0.861 82 Q CB 0.527 29.279 28.738 0.024 0.000 0.953 82 Q HN 0.703 nan 8.270 nan 0.000 0.490 83 R N -0.305 120.191 120.500 -0.005 0.000 2.604 83 R HA 0.453 4.802 4.340 0.015 0.000 0.270 83 R C -2.039 174.252 176.300 -0.014 0.000 1.052 83 R CA -0.487 55.610 56.100 -0.006 0.000 0.902 83 R CB 2.260 32.565 30.300 0.008 0.000 1.233 83 R HN 0.017 nan 8.270 nan 0.000 0.455 84 V N 3.144 123.050 119.914 -0.012 0.000 2.448 84 V HA 0.524 4.653 4.120 0.015 0.000 0.295 84 V C -0.432 175.700 176.094 0.063 0.000 1.025 84 V CA -0.500 61.807 62.300 0.011 0.000 0.859 84 V CB 1.603 33.403 31.823 -0.037 0.000 0.988 84 V HN 0.918 nan 8.190 nan 0.000 0.431 85 S N 3.509 119.270 115.700 0.102 0.000 2.599 85 S HA 0.819 5.298 4.470 0.015 0.000 0.287 85 S C -0.937 173.702 174.600 0.065 0.000 1.105 85 S CA -1.062 57.180 58.200 0.070 0.000 0.899 85 S CB 2.288 65.497 63.200 0.015 0.000 1.100 85 S HN 0.543 nan 8.310 nan 0.000 0.482 86 K N 0.847 121.206 120.400 -0.068 0.000 2.211 86 K HA 0.502 4.831 4.320 0.015 0.000 0.275 86 K C -1.017 175.386 176.600 -0.328 0.000 1.024 86 K CA -0.300 55.778 56.287 -0.350 0.000 0.887 86 K CB 0.956 33.250 32.500 -0.344 0.000 1.084 86 K HN 0.710 nan 8.250 nan 0.000 0.463 87 K N 4.582 124.679 120.400 -0.504 0.000 2.604 87 K HA 0.234 4.563 4.320 0.015 0.000 0.247 87 K C -0.926 175.368 176.600 -0.510 0.000 0.956 87 K CA -0.408 55.613 56.287 -0.443 0.000 0.896 87 K CB 0.480 32.737 32.500 -0.404 0.000 1.131 87 K HN 0.820 nan 8.250 nan 0.000 0.440 88 D N 1.273 121.524 120.400 -0.248 0.000 3.685 88 D HA -0.221 4.428 4.640 0.015 0.000 0.152 88 D C -0.170 176.033 176.300 -0.163 0.000 0.966 88 D CA 1.507 55.432 54.000 -0.125 0.000 1.085 88 D CB -0.946 39.853 40.800 -0.001 0.000 0.521 88 D HN 0.495 nan 8.370 nan 0.000 0.543 89 S N 1.429 117.116 115.700 -0.022 0.000 2.573 89 S HA 0.114 4.593 4.470 0.015 0.000 0.244 89 S C 0.280 174.918 174.600 0.063 0.000 0.984 89 S CA -0.152 58.062 58.200 0.023 0.000 1.001 89 S CB -0.330 62.947 63.200 0.128 0.000 0.788 89 S HN 0.462 nan 8.310 nan 0.000 0.456 90 H N -1.633 117.325 119.070 -0.187 0.000 3.015 90 H HA 0.600 5.165 4.556 0.015 0.000 0.282 90 H C -1.672 173.392 175.328 -0.440 0.000 1.508 90 H CA -1.035 54.922 56.048 -0.151 0.000 1.209 90 H CB 0.365 30.154 29.762 0.047 0.000 1.869 90 H HN 0.046 nan 8.280 nan 0.000 0.591 91 F N -0.197 119.819 119.950 0.112 0.000 2.546 91 F HA 0.506 5.043 4.527 0.015 0.000 0.320 91 F C -0.233 175.633 175.800 0.110 0.000 1.076 91 F CA -1.013 56.999 58.000 0.020 0.000 0.928 91 F CB 2.491 41.509 39.000 0.029 0.000 1.189 91 F HN 0.220 nan 8.300 nan 0.000 0.465 92 V N 3.971 124.011 119.914 0.210 0.000 2.409 92 V HA 0.431 4.560 4.120 0.015 0.000 0.291 92 V C -0.456 175.721 176.094 0.138 0.000 1.020 92 V CA -0.621 61.785 62.300 0.176 0.000 0.848 92 V CB 1.513 33.397 31.823 0.101 0.000 0.990 92 V HN 0.478 nan 8.190 nan 0.000 0.430 93 I N 6.109 126.763 120.570 0.140 0.000 2.330 93 I HA 0.396 4.575 4.170 0.015 0.000 0.289 93 I C -0.454 175.747 176.117 0.141 0.000 1.001 93 I CA -0.309 61.017 61.300 0.044 0.000 1.193 93 I CB 1.501 39.401 38.000 -0.167 0.000 1.345 93 I HN 0.433 nan 8.210 nan 0.000 0.461 94 L N 7.350 128.622 121.223 0.081 0.000 2.282 94 L HA 0.840 5.189 4.340 0.015 0.000 0.288 94 L C 0.118 177.054 176.870 0.110 0.000 1.033 94 L CA -0.032 54.871 54.840 0.104 0.000 0.807 94 L CB 0.935 43.030 42.059 0.059 0.000 1.209 94 L HN 0.682 nan 8.230 nan 0.000 0.423 95 A N 3.871 126.802 122.820 0.185 0.000 2.279 95 A HA 0.459 4.788 4.320 0.015 0.000 0.303 95 A C 0.855 178.508 177.584 0.115 0.000 1.108 95 A CA -0.448 51.699 52.037 0.183 0.000 0.830 95 A CB 0.395 19.593 19.000 0.331 0.000 1.106 95 A HN 0.809 nan 8.150 nan 0.000 0.493 96 E N 0.637 120.893 120.200 0.093 0.000 2.268 96 E HA -0.169 4.190 4.350 0.015 0.000 0.195 96 E C 0.721 177.358 176.600 0.061 0.000 0.995 96 E CA 1.421 57.858 56.400 0.062 0.000 0.836 96 E CB -0.072 29.657 29.700 0.049 0.000 0.763 96 E HN 0.825 nan 8.360 nan 0.000 0.491 97 D N -0.845 119.604 120.400 0.082 0.000 2.355 97 D HA -0.003 4.646 4.640 0.015 0.000 0.218 97 D C 1.372 177.705 176.300 0.055 0.000 1.004 97 D CA 0.925 54.965 54.000 0.067 0.000 0.880 97 D CB 0.093 40.940 40.800 0.079 0.000 0.911 97 D HN 0.181 nan 8.370 nan 0.000 0.528 98 G N -0.080 108.756 108.800 0.061 0.000 2.195 98 G HA2 -0.265 3.704 3.960 0.015 0.000 0.224 98 G HA3 -0.265 3.704 3.960 0.015 0.000 0.224 98 G C 0.197 175.113 174.900 0.026 0.000 0.990 98 G CA -0.046 45.078 45.100 0.039 0.000 0.639 98 G HN 0.430 nan 8.290 nan 0.000 0.514 99 K N 1.541 121.963 120.400 0.037 0.000 2.355 99 K HA 0.470 4.799 4.320 0.015 0.000 0.270 99 K C 0.554 177.118 176.600 -0.060 0.000 1.003 99 K CA 0.952 57.205 56.287 -0.056 0.000 0.957 99 K CB 0.582 33.036 32.500 -0.077 0.000 0.939 99 K HN 0.427 nan 8.250 nan 0.000 0.482 100 T N -0.713 113.707 114.554 -0.223 0.000 2.893 100 T HA 0.666 5.025 4.350 0.015 0.000 0.291 100 T C -0.681 173.819 174.700 -0.333 0.000 1.028 100 T CA -0.867 61.168 62.100 -0.108 0.000 0.995 100 T CB 0.615 69.476 68.868 -0.011 0.000 1.051 100 T HN 0.282 nan 8.240 nan 0.000 0.470 101 F N -0.084 119.934 119.950 0.114 0.000 2.576 101 F HA 0.599 5.135 4.527 0.016 0.000 0.313 101 F C 0.290 176.178 175.800 0.147 0.000 1.078 101 F CA -0.987 57.107 58.000 0.158 0.000 0.921 101 F CB 2.294 41.453 39.000 0.263 0.000 1.232 101 F HN 0.607 nan 8.300 nan 0.000 0.459 102 E N 1.177 121.579 120.200 0.337 0.000 2.212 102 E HA 0.813 5.172 4.350 0.015 0.000 0.268 102 E C -1.185 175.596 176.600 0.302 0.000 0.902 102 E CA -1.094 55.486 56.400 0.298 0.000 0.779 102 E CB 2.419 32.234 29.700 0.191 0.000 1.172 102 E HN 0.666 nan 8.360 nan 0.000 0.409 103 A N 2.077 125.105 122.820 0.345 0.000 2.515 103 A HA 0.346 4.675 4.320 0.015 0.000 0.298 103 A C 0.106 177.941 177.584 0.417 0.000 1.059 103 A CA -0.677 51.553 52.037 0.321 0.000 0.698 103 A CB 1.344 20.500 19.000 0.260 0.000 1.289 103 A HN 0.620 nan 8.150 nan 0.000 0.404 104 K N 0.326 120.936 120.400 0.350 0.000 2.155 104 K HA 0.039 4.368 4.320 0.015 0.000 0.203 104 K C 0.618 177.547 176.600 0.549 0.000 1.052 104 K CA 1.597 58.132 56.287 0.414 0.000 0.948 104 K CB -0.027 32.661 32.500 0.313 0.000 0.728 104 K HN 0.813 nan 8.250 nan 0.000 0.448 105 S N -0.695 115.238 115.700 0.387 0.000 2.618 105 S HA 0.613 5.092 4.470 0.015 0.000 0.277 105 S C -0.842 173.723 174.600 -0.058 0.000 1.138 105 S CA -1.035 57.300 58.200 0.224 0.000 0.844 105 S CB 2.353 65.737 63.200 0.307 0.000 1.127 105 S HN -0.164 nan 8.310 nan 0.000 0.474 106 V N 1.419 121.147 119.914 -0.309 0.000 2.808 106 V HA 0.517 4.646 4.120 0.015 0.000 0.308 106 V C -1.116 174.906 176.094 -0.121 0.000 1.099 106 V CA -0.622 61.482 62.300 -0.327 0.000 0.920 106 V CB 1.781 33.182 31.823 -0.702 0.000 1.014 106 V HN 0.936 nan 8.190 nan 0.000 0.425 107 I N 5.185 125.732 120.570 -0.039 0.000 2.355 107 I HA 0.428 4.607 4.170 0.015 0.000 0.288 107 I C -0.620 175.484 176.117 -0.023 0.000 0.999 107 I CA -0.586 60.726 61.300 0.019 0.000 1.163 107 I CB 1.590 39.609 38.000 0.033 0.000 1.316 107 I HN 0.345 nan 8.210 nan 0.000 0.454 108 I N 5.798 126.349 120.570 -0.031 0.000 2.352 108 I HA 0.277 4.456 4.170 0.015 0.000 0.290 108 I C 0.810 176.929 176.117 0.003 0.000 1.036 108 I CA 0.102 61.384 61.300 -0.031 0.000 1.336 108 I CB 0.993 38.967 38.000 -0.044 0.000 1.407 108 I HN 0.683 nan 8.210 nan 0.000 0.497 109 A N 4.040 126.867 122.820 0.011 0.000 2.992 109 A HA 0.282 4.611 4.320 0.015 0.000 0.263 109 A C 0.968 178.570 177.584 0.029 0.000 0.928 109 A CA -0.232 51.822 52.037 0.028 0.000 1.061 109 A CB -0.333 18.689 19.000 0.037 0.000 1.173 109 A HN 0.711 nan 8.150 nan 0.000 0.482 110 T N -3.321 111.245 114.554 0.020 0.000 3.129 110 T HA 0.442 4.801 4.350 0.015 0.000 0.251 110 T C 1.362 176.075 174.700 0.022 0.000 1.117 110 T CA 1.041 63.151 62.100 0.017 0.000 1.034 110 T CB -0.132 68.737 68.868 0.003 0.000 0.968 110 T HN 2.002 nan 8.240 nan 0.000 0.526 111 G N 0.420 109.242 108.800 0.038 0.000 2.539 111 G HA2 0.275 4.244 3.960 0.015 0.000 0.256 111 G HA3 0.275 4.244 3.960 0.015 0.000 0.256 111 G C 0.024 174.959 174.900 0.059 0.000 1.233 111 G CA -0.336 44.800 45.100 0.058 0.000 0.936 111 G HN 1.416 nan 8.290 nan 0.000 0.571 112 G N -2.315 106.518 108.800 0.056 0.000 2.645 112 G HA2 0.741 4.710 3.960 0.015 0.000 0.292 112 G HA3 0.741 4.710 3.960 0.015 0.000 0.292 112 G C -1.063 173.741 174.900 -0.159 0.000 1.415 112 G CA 0.827 45.889 45.100 -0.064 0.000 0.785 112 G HN 1.618 nan 8.290 nan 0.000 0.483 113 S N 1.544 116.970 115.700 -0.456 0.000 2.779 113 S HA 0.562 5.041 4.470 0.015 0.000 0.293 113 S C -2.893 171.480 174.600 -0.378 0.000 1.150 113 S CA -0.679 57.343 58.200 -0.296 0.000 1.057 113 S CB 2.226 65.292 63.200 -0.224 0.000 1.021 113 S HN 0.414 nan 8.310 nan 0.000 0.485 114 P HA 0.138 nan 4.420 nan 0.000 0.268 114 P C -0.406 176.924 177.300 0.048 0.000 1.204 114 P CA -0.351 62.840 63.100 0.152 0.000 0.768 114 P CB 0.394 32.302 31.700 0.346 0.000 0.842 115 K N 3.703 124.141 120.400 0.064 0.000 2.368 115 K HA 0.129 4.458 4.320 0.015 0.000 0.282 115 K C 0.226 176.855 176.600 0.048 0.000 1.035 115 K CA -0.106 56.197 56.287 0.027 0.000 0.973 115 K CB 0.358 32.886 32.500 0.047 0.000 0.957 115 K HN 0.349 nan 8.250 nan 0.000 0.474 116 R N 1.249 121.743 120.500 -0.009 0.000 2.691 116 R HA 0.197 4.546 4.340 0.015 0.000 0.259 116 R C 0.926 177.235 176.300 0.015 0.000 1.048 116 R CA -0.298 55.800 56.100 -0.004 0.000 1.086 116 R CB 1.373 31.596 30.300 -0.129 0.000 1.166 116 R HN 0.862 nan 8.270 nan 0.000 0.526 117 T N -3.257 111.322 114.554 0.042 0.000 3.023 117 T HA 0.138 4.497 4.350 0.015 0.000 0.249 117 T C 1.329 176.055 174.700 0.043 0.000 1.050 117 T CA 0.496 62.629 62.100 0.055 0.000 1.088 117 T CB 0.336 69.259 68.868 0.092 0.000 0.946 117 T HN 0.841 nan 8.240 nan 0.000 0.480 118 G N 1.852 110.672 108.800 0.033 0.000 2.155 118 G HA2 -0.229 3.740 3.960 0.015 0.000 0.257 118 G HA3 -0.229 3.740 3.960 0.015 0.000 0.257 118 G C 0.098 175.029 174.900 0.052 0.000 0.983 118 G CA 0.162 45.277 45.100 0.025 0.000 0.676 118 G HN 0.702 nan 8.290 nan 0.000 0.528 119 I N 0.651 121.274 120.570 0.088 0.000 2.775 119 I HA 0.044 4.223 4.170 0.015 0.000 0.290 119 I C 1.309 177.486 176.117 0.100 0.000 1.203 119 I CA 0.205 61.569 61.300 0.106 0.000 1.433 119 I CB 0.596 38.696 38.000 0.166 0.000 1.354 119 I HN 0.154 nan 8.210 nan 0.000 0.579 120 K N 5.068 125.515 120.400 0.079 0.000 2.472 120 K HA 0.060 4.389 4.320 0.015 0.000 0.280 120 K C 0.994 177.665 176.600 0.119 0.000 1.028 120 K CA 1.047 57.379 56.287 0.074 0.000 1.045 120 K CB 0.079 32.612 32.500 0.054 0.000 0.902 120 K HN 0.936 nan 8.250 nan 0.000 0.478 121 G N 3.144 112.019 108.800 0.125 0.000 2.213 121 G HA2 -0.307 3.662 3.960 0.015 0.000 0.236 121 G HA3 -0.307 3.662 3.960 0.015 0.000 0.236 121 G C 0.784 175.834 174.900 0.251 0.000 0.991 121 G CA 0.409 45.640 45.100 0.217 0.000 0.629 121 G HN 0.788 nan 8.290 nan 0.000 0.517 122 E N 0.783 121.105 120.200 0.204 0.000 2.085 122 E HA -0.101 4.258 4.350 0.015 0.000 0.194 122 E C 2.471 179.197 176.600 0.210 0.000 0.994 122 E CA 1.701 58.247 56.400 0.244 0.000 0.801 122 E CB -0.197 29.622 29.700 0.198 0.000 0.743 122 E HN 0.508 nan 8.360 nan 0.000 0.453 123 S N 0.454 116.200 115.700 0.077 0.000 2.368 123 S HA -0.179 4.300 4.470 0.015 0.000 0.224 123 S C 1.855 176.455 174.600 0.000 0.000 1.029 123 S CA 1.267 59.472 58.200 0.008 0.000 0.988 123 S CB -0.222 62.944 63.200 -0.057 0.000 0.838 123 S HN 0.375 nan 8.310 nan 0.000 0.462 124 E N 0.176 120.312 120.200 -0.107 0.000 2.106 124 E HA -0.147 4.212 4.350 0.015 0.000 0.192 124 E C 0.986 177.395 176.600 -0.318 0.000 0.984 124 E CA 1.073 57.292 56.400 -0.301 0.000 0.806 124 E CB -0.120 29.233 29.700 -0.580 0.000 0.750 124 E HN 0.703 nan 8.360 nan 0.000 0.458 125 Y N -0.826 119.539 120.300 0.109 0.000 2.457 125 Y HA 0.072 4.631 4.550 0.015 0.000 0.263 125 Y C 0.510 176.470 175.900 0.099 0.000 1.164 125 Y CA -0.789 57.361 58.100 0.085 0.000 1.274 125 Y CB 0.140 38.637 38.460 0.061 0.000 1.097 125 Y HN 0.160 nan 8.280 nan 0.000 0.523 126 W N 2.190 123.520 121.300 0.050 0.000 2.443 126 W HA 0.143 4.814 4.660 0.019 0.000 0.335 126 W C 0.930 177.446 176.519 -0.005 0.000 1.382 126 W CA 1.895 59.240 57.345 0.000 0.000 1.305 126 W CB 0.269 29.714 29.460 -0.025 0.000 1.283 126 W HN 0.492 nan 8.180 nan 0.000 0.567 127 G N 4.294 112.869 108.800 -0.376 0.000 2.179 127 G HA2 -0.358 3.611 3.960 0.015 0.000 0.260 127 G HA3 -0.358 3.611 3.960 0.015 0.000 0.260 127 G C 0.443 175.277 174.900 -0.109 0.000 0.977 127 G CA 0.733 45.692 45.100 -0.236 0.000 0.641 127 G HN 0.597 nan 8.290 nan 0.000 0.533 128 K N -1.611 118.765 120.400 -0.039 0.000 3.239 128 K HA 0.619 4.948 4.320 0.015 0.000 0.204 128 K C 1.075 177.694 176.600 0.032 0.000 1.126 128 K CA 0.009 56.302 56.287 0.009 0.000 0.948 128 K CB 0.771 33.318 32.500 0.080 0.000 0.818 128 K HN 1.313 nan 8.250 nan 0.000 0.480 129 G N -0.061 108.714 108.800 -0.041 0.000 2.545 129 G HA2 -0.179 3.790 3.960 0.015 0.000 0.195 129 G HA3 -0.179 3.790 3.960 0.015 0.000 0.195 129 G C -0.290 174.487 174.900 -0.206 0.000 1.009 129 G CA -0.278 44.787 45.100 -0.059 0.000 0.703 129 G HN 0.148 nan 8.290 nan 0.000 0.479 130 V N 1.919 121.716 119.914 -0.194 0.000 2.406 130 V HA 0.727 4.856 4.120 0.015 0.000 0.272 130 V C 0.368 176.055 176.094 -0.678 0.000 1.043 130 V CA 0.465 62.556 62.300 -0.348 0.000 0.915 130 V CB 1.278 33.035 31.823 -0.109 0.000 0.988 130 V HN 0.583 nan 8.190 nan 0.000 0.466 131 S N 2.713 117.909 115.700 -0.840 0.000 2.595 131 S HA 0.612 5.091 4.470 0.015 0.000 0.281 131 S C 0.360 174.547 174.600 -0.688 0.000 1.117 131 S CA 0.118 57.837 58.200 -0.801 0.000 0.873 131 S CB 2.219 65.003 63.200 -0.694 0.000 1.108 131 S HN 0.917 nan 8.310 nan 0.000 0.477 132 T N -0.804 113.478 114.554 -0.453 0.000 3.252 132 T HA 0.349 4.708 4.350 0.015 0.000 0.286 132 T C -0.175 174.613 174.700 0.147 0.000 1.013 132 T CA -0.283 61.663 62.100 -0.257 0.000 0.914 132 T CB -1.044 67.782 68.868 -0.071 0.000 1.131 132 T HN 0.422 nan 8.240 nan 0.000 0.529 133 C N 1.826 121.263 119.300 0.229 0.000 2.978 133 C HA 0.821 5.290 4.460 0.015 0.000 0.274 133 C C 1.840 177.072 174.990 0.403 0.000 1.087 133 C CA -0.774 58.408 59.018 0.274 0.000 1.453 133 C CB -0.441 27.387 27.740 0.147 0.000 1.838 133 C HN 0.646 nan 8.230 nan 0.000 0.470 134 A N 2.100 125.127 122.820 0.346 0.000 1.930 134 A HA -0.086 4.243 4.320 0.015 0.000 0.217 134 A C 2.142 179.793 177.584 0.111 0.000 1.175 134 A CA 2.402 54.524 52.037 0.141 0.000 0.627 134 A CB -0.538 18.401 19.000 -0.102 0.000 0.815 134 A HN 0.660 nan 8.150 nan 0.000 0.443 135 T N -0.688 113.822 114.554 -0.074 0.000 2.708 135 T HA -0.178 4.181 4.350 0.015 0.000 0.266 135 T C 1.946 176.703 174.700 0.096 0.000 1.037 135 T CA 1.682 63.760 62.100 -0.037 0.000 1.146 135 T CB -0.605 68.189 68.868 -0.123 0.000 0.865 135 T HN 0.606 nan 8.240 nan 0.000 0.435 136 C N 1.381 120.756 119.300 0.124 0.000 2.453 136 C HA -0.032 4.437 4.460 0.015 0.000 0.277 136 C C 2.313 177.450 174.990 0.246 0.000 1.262 136 C CA 0.452 59.560 59.018 0.149 0.000 1.718 136 C CB -0.689 27.138 27.740 0.146 0.000 2.031 136 C HN 0.560 nan 8.230 nan 0.000 0.480 137 D N -0.436 120.204 120.400 0.400 0.000 2.417 137 D HA 0.112 4.761 4.640 0.015 0.000 0.207 137 D C 2.143 178.864 176.300 0.702 0.000 1.075 137 D CA 0.812 55.193 54.000 0.635 0.000 0.851 137 D CB -0.458 40.700 40.800 0.596 0.000 0.976 137 D HN 0.489 nan 8.370 nan 0.000 0.505 138 G N 0.692 109.825 108.800 0.555 0.000 2.476 138 G HA2 -0.302 3.667 3.960 0.015 0.000 0.218 138 G HA3 -0.302 3.667 3.960 0.015 0.000 0.218 138 G C 1.334 176.446 174.900 0.353 0.000 1.164 138 G CA 0.296 45.676 45.100 0.467 0.000 0.768 138 G HN 0.201 nan 8.290 nan 0.000 0.560 139 F N 0.532 120.489 119.950 0.011 0.000 2.365 139 F HA 0.197 4.704 4.527 -0.033 0.000 0.300 139 F C 2.072 177.760 175.800 -0.187 0.000 1.090 139 F CA 0.245 58.169 58.000 -0.128 0.000 1.408 139 F CB -0.149 38.717 39.000 -0.222 0.000 1.060 139 F HN 0.148 nan 8.300 nan 0.000 0.534 140 F N -1.844 118.080 119.950 -0.043 0.000 2.408 140 F HA -0.213 4.328 4.527 0.024 0.000 0.300 140 F C 0.991 176.436 175.800 -0.591 0.000 1.090 140 F CA 0.893 58.675 58.000 -0.364 0.000 1.427 140 F CB -0.533 38.138 39.000 -0.548 0.000 1.070 140 F HN -0.041 nan 8.300 nan 0.000 0.549 141 Y N -0.207 120.185 120.300 0.155 0.000 2.681 141 Y HA 0.184 4.742 4.550 0.013 0.000 0.267 141 Y C 0.711 176.571 175.900 -0.065 0.000 1.166 141 Y CA -0.901 57.247 58.100 0.080 0.000 1.209 141 Y CB -0.312 38.255 38.460 0.180 0.000 1.161 141 Y HN -0.226 nan 8.280 nan 0.000 0.534 142 K N 1.732 122.024 120.400 -0.181 0.000 2.484 142 K HA -0.107 4.222 4.320 0.015 0.000 0.280 142 K C 0.249 176.751 176.600 -0.164 0.000 1.013 142 K CA 0.808 56.893 56.287 -0.336 0.000 1.029 142 K CB -0.103 31.937 32.500 -0.767 0.000 0.902 142 K HN 0.634 nan 8.250 nan 0.000 0.481 143 N N 1.617 120.246 118.700 -0.118 0.000 2.753 143 N HA -0.224 4.525 4.740 0.015 0.000 0.251 143 N C -1.140 174.361 175.510 -0.014 0.000 1.097 143 N CA 0.949 53.960 53.050 -0.065 0.000 0.786 143 N CB -0.496 37.948 38.487 -0.072 0.000 1.137 143 N HN 0.591 nan 8.380 nan 0.000 0.566 144 K N 0.641 121.058 120.400 0.029 0.000 2.313 144 K HA 0.425 4.754 4.320 0.015 0.000 0.235 144 K C -0.367 176.278 176.600 0.076 0.000 1.035 144 K CA -0.708 55.627 56.287 0.080 0.000 0.868 144 K CB 1.369 33.971 32.500 0.169 0.000 1.232 144 K HN 0.054 nan 8.250 nan 0.000 0.459 145 E N 1.334 121.586 120.200 0.087 0.000 2.216 145 E HA 0.325 4.684 4.350 0.015 0.000 0.279 145 E C -0.684 175.981 176.600 0.108 0.000 0.997 145 E CA -0.773 55.682 56.400 0.093 0.000 0.817 145 E CB 1.754 31.552 29.700 0.164 0.000 1.096 145 E HN 0.337 nan 8.360 nan 0.000 0.393 146 V N -1.532 118.452 119.914 0.117 0.000 3.130 146 V HA 0.926 5.055 4.120 0.015 0.000 0.310 146 V C -0.893 175.350 176.094 0.248 0.000 1.158 146 V CA -1.000 61.379 62.300 0.130 0.000 1.029 146 V CB 1.717 33.625 31.823 0.142 0.000 1.057 146 V HN 0.727 nan 8.190 nan 0.000 0.436 147 A N 1.494 124.482 122.820 0.280 0.000 2.355 147 A HA 0.943 5.272 4.320 0.015 0.000 0.324 147 A C -0.840 177.018 177.584 0.457 0.000 1.117 147 A CA -0.758 51.481 52.037 0.337 0.000 0.785 147 A CB 1.889 20.997 19.000 0.180 0.000 1.254 147 A HN 1.457 nan 8.150 nan 0.000 0.453 148 V N 1.951 122.087 119.914 0.370 0.000 2.604 148 V HA 0.510 4.639 4.120 0.015 0.000 0.305 148 V C -0.951 175.343 176.094 0.334 0.000 1.043 148 V CA -0.523 61.983 62.300 0.343 0.000 0.888 148 V CB 1.559 33.552 31.823 0.282 0.000 0.995 148 V HN 0.825 nan 8.190 nan 0.000 0.429 149 L N 4.045 125.425 121.223 0.261 0.000 2.313 149 L HA 1.019 5.368 4.340 0.015 0.000 0.283 149 L C 0.137 177.136 176.870 0.215 0.000 1.013 149 L CA 0.815 55.810 54.840 0.257 0.000 0.816 149 L CB 1.208 43.403 42.059 0.225 0.000 1.236 149 L HN 1.006 nan 8.230 nan 0.000 0.419 150 G N 2.582 111.517 108.800 0.225 0.000 2.334 150 G HA2 0.360 4.329 3.960 0.015 0.000 0.566 150 G HA3 0.360 4.329 3.960 0.015 0.000 0.566 150 G C -0.288 174.588 174.900 -0.040 0.000 1.413 150 G CA -0.346 44.847 45.100 0.156 0.000 0.993 150 G HN 1.006 nan 8.290 nan 0.000 0.642 151 G N -0.766 107.822 108.800 -0.353 0.000 3.979 151 G HA2 0.678 4.647 3.960 0.015 0.000 0.287 151 G HA3 0.678 4.647 3.960 0.015 0.000 0.287 151 G C 0.632 175.467 174.900 -0.108 0.000 1.011 151 G CA 1.167 45.850 45.100 -0.695 0.000 0.818 151 G HN 1.390 nan 8.290 nan 0.000 0.470 152 G N -0.464 108.337 108.800 0.001 0.000 2.568 152 G HA2 0.379 4.348 3.960 0.015 0.000 0.293 152 G HA3 0.379 4.348 3.960 0.015 0.000 0.293 152 G C 0.371 175.302 174.900 0.051 0.000 1.347 152 G CA -0.216 44.915 45.100 0.051 0.000 1.039 152 G HN -0.055 nan 8.290 nan 0.000 0.523 153 D N -0.540 119.878 120.400 0.029 0.000 2.144 153 D HA -0.113 4.536 4.640 0.015 0.000 0.199 153 D C 2.590 178.850 176.300 -0.067 0.000 0.984 153 D CA 1.735 55.733 54.000 -0.004 0.000 0.834 153 D CB -0.111 40.688 40.800 -0.002 0.000 0.955 153 D HN 0.323 nan 8.370 nan 0.000 0.465 154 T N 1.097 115.595 114.554 -0.093 0.000 2.674 154 T HA -0.117 4.242 4.350 0.015 0.000 0.265 154 T C 2.111 176.609 174.700 -0.336 0.000 1.039 154 T CA 1.559 63.523 62.100 -0.227 0.000 1.150 154 T CB -0.316 68.448 68.868 -0.173 0.000 0.864 154 T HN 0.182 nan 8.240 nan 0.000 0.427 155 A N 1.022 123.778 122.820 -0.108 0.000 1.883 155 A HA -0.089 4.240 4.320 0.015 0.000 0.217 155 A C 2.605 180.160 177.584 -0.049 0.000 1.186 155 A CA 1.716 53.761 52.037 0.014 0.000 0.624 155 A CB -1.084 18.021 19.000 0.176 0.000 0.822 155 A HN 0.362 nan 8.150 nan 0.000 0.444 156 V N -0.143 119.750 119.914 -0.035 0.000 2.379 156 V HA -0.219 3.910 4.120 0.015 0.000 0.245 156 V C 2.355 178.401 176.094 -0.078 0.000 1.044 156 V CA 2.080 64.347 62.300 -0.055 0.000 1.036 156 V CB -0.889 30.908 31.823 -0.044 0.000 0.664 156 V HN 0.621 nan 8.190 nan 0.000 0.453 157 E N -0.106 120.031 120.200 -0.104 0.000 2.085 157 E HA -0.217 4.142 4.350 0.015 0.000 0.194 157 E C 2.283 178.801 176.600 -0.136 0.000 0.994 157 E CA 1.283 57.618 56.400 -0.109 0.000 0.801 157 E CB -0.083 29.537 29.700 -0.134 0.000 0.743 157 E HN 0.542 nan 8.360 nan 0.000 0.453 158 E N 0.295 120.334 120.200 -0.268 0.000 2.152 158 E HA -0.085 4.274 4.350 0.015 0.000 0.192 158 E C 1.970 178.521 176.600 -0.080 0.000 0.983 158 E CA 0.799 57.031 56.400 -0.281 0.000 0.818 158 E CB -0.215 29.017 29.700 -0.780 0.000 0.758 158 E HN 0.235 nan 8.360 nan 0.000 0.467 159 A N 1.347 124.125 122.820 -0.070 0.000 1.902 159 A HA -0.159 4.170 4.320 0.015 0.000 0.217 159 A C 2.345 179.899 177.584 -0.050 0.000 1.181 159 A CA 1.178 53.186 52.037 -0.047 0.000 0.623 159 A CB -0.689 18.263 19.000 -0.080 0.000 0.818 159 A HN 0.180 nan 8.150 nan 0.000 0.443 160 I N -1.956 118.591 120.570 -0.037 0.000 2.179 160 I HA -0.286 3.893 4.170 0.015 0.000 0.242 160 I C 2.486 178.590 176.117 -0.022 0.000 1.088 160 I CA 1.949 63.233 61.300 -0.027 0.000 1.357 160 I CB -0.464 37.527 38.000 -0.015 0.000 1.051 160 I HN 0.576 nan 8.210 nan 0.000 0.409 161 Y N 1.638 121.868 120.300 -0.116 0.000 2.128 161 Y HA -0.255 4.311 4.550 0.027 0.000 0.284 161 Y C 2.286 178.126 175.900 -0.100 0.000 1.154 161 Y CA 1.723 59.757 58.100 -0.110 0.000 1.149 161 Y CB -0.317 38.063 38.460 -0.133 0.000 0.976 161 Y HN 0.008 nan 8.280 nan 0.000 0.505 162 L N -0.044 121.116 121.223 -0.105 0.000 2.141 162 L HA -0.158 4.191 4.340 0.015 0.000 0.209 162 L C 2.734 179.489 176.870 -0.191 0.000 1.094 162 L CA 0.934 55.655 54.840 -0.199 0.000 0.763 162 L CB -0.841 41.132 42.059 -0.143 0.000 0.908 162 L HN 0.370 nan 8.230 nan 0.000 0.437 163 A N -0.024 122.709 122.820 -0.146 0.000 2.070 163 A HA -0.228 4.101 4.320 0.015 0.000 0.220 163 A C 1.956 179.459 177.584 -0.135 0.000 1.159 163 A CA 1.911 53.875 52.037 -0.122 0.000 0.656 163 A CB -0.608 18.338 19.000 -0.090 0.000 0.800 163 A HN 0.466 nan 8.150 nan 0.000 0.453 164 N N -1.092 117.495 118.700 -0.188 0.000 2.398 164 N HA 0.172 4.921 4.740 0.015 0.000 0.188 164 N C 1.007 176.415 175.510 -0.169 0.000 1.122 164 N CA 0.576 53.523 53.050 -0.171 0.000 0.866 164 N CB -0.078 38.296 38.487 -0.188 0.000 0.970 164 N HN 0.521 nan 8.380 nan 0.000 0.462 165 I N -1.395 119.057 120.570 -0.196 0.000 3.673 165 I HA 0.174 4.353 4.170 0.015 0.000 0.281 165 I C 0.209 176.243 176.117 -0.138 0.000 1.182 165 I CA -0.035 61.170 61.300 -0.157 0.000 1.391 165 I CB 0.306 38.208 38.000 -0.163 0.000 1.383 165 I HN -0.016 nan 8.210 nan 0.000 0.456 166 C N 1.429 120.664 119.300 -0.108 0.000 2.500 166 C HA 0.099 4.568 4.460 0.015 0.000 0.367 166 C C 2.129 177.078 174.990 -0.068 0.000 1.283 166 C CA -0.362 58.621 59.018 -0.060 0.000 2.456 166 C CB 1.304 29.030 27.740 -0.022 0.000 2.457 166 C HN 0.371 nan 8.230 nan 0.000 0.632 167 K N 0.491 120.862 120.400 -0.048 0.000 2.097 167 K HA -0.039 4.290 4.320 0.015 0.000 0.205 167 K C 0.523 177.075 176.600 -0.079 0.000 1.050 167 K CA 1.492 57.747 56.287 -0.053 0.000 0.938 167 K CB 0.062 32.544 32.500 -0.030 0.000 0.718 167 K HN 0.673 nan 8.250 nan 0.000 0.442 168 K N -0.291 120.049 120.400 -0.101 0.000 2.562 168 K HA 0.248 4.577 4.320 0.015 0.000 0.267 168 K C -1.996 174.471 176.600 -0.223 0.000 0.938 168 K CA -0.774 55.396 56.287 -0.196 0.000 0.840 168 K CB 2.344 34.681 32.500 -0.270 0.000 1.390 168 K HN -0.152 nan 8.250 nan 0.000 0.428 169 V N 3.930 123.679 119.914 -0.275 0.000 2.483 169 V HA 0.390 4.519 4.120 0.015 0.000 0.297 169 V C -1.348 174.570 176.094 -0.294 0.000 1.027 169 V CA -0.754 61.431 62.300 -0.193 0.000 0.855 169 V CB 1.201 32.960 31.823 -0.107 0.000 0.995 169 V HN 0.627 nan 8.190 nan 0.000 0.424 170 Y N 4.874 125.161 120.300 -0.021 0.000 2.383 170 Y HA 0.515 5.076 4.550 0.018 0.000 0.344 170 Y C 0.002 175.877 175.900 -0.041 0.000 0.986 170 Y CA -0.565 57.508 58.100 -0.046 0.000 1.175 170 Y CB 1.336 39.762 38.460 -0.057 0.000 1.152 170 Y HN 0.512 nan 8.280 nan 0.000 0.511 171 L N 6.217 127.435 121.223 -0.009 0.000 2.255 171 L HA 0.504 4.853 4.340 0.015 0.000 0.289 171 L C -0.896 176.002 176.870 0.047 0.000 1.046 171 L CA -0.426 54.378 54.840 -0.059 0.000 0.816 171 L CB -0.114 41.695 42.059 -0.418 0.000 1.197 171 L HN 0.487 nan 8.230 nan 0.000 0.427 172 I N 5.325 125.986 120.570 0.152 0.000 2.339 172 I HA 0.363 4.542 4.170 0.015 0.000 0.290 172 I C -0.793 175.488 176.117 0.273 0.000 0.994 172 I CA -0.559 60.848 61.300 0.177 0.000 1.191 172 I CB 1.144 39.238 38.000 0.158 0.000 1.343 172 I HN 0.635 nan 8.210 nan 0.000 0.458 173 H N 5.387 124.530 119.070 0.122 0.000 2.930 173 H HA 0.380 4.945 4.556 0.015 0.000 0.371 173 H C 0.122 175.463 175.328 0.021 0.000 1.169 173 H CA -1.269 54.784 56.048 0.007 0.000 1.157 173 H CB 1.617 31.223 29.762 -0.261 0.000 1.789 173 H HN 0.560 nan 8.280 nan 0.000 0.547 174 R N 2.373 122.549 120.500 -0.541 0.000 2.313 174 R HA 0.269 4.618 4.340 0.015 0.000 0.199 174 R C -0.362 175.678 176.300 -0.433 0.000 0.958 174 R CA 0.280 56.169 56.100 -0.353 0.000 1.047 174 R CB 0.388 30.571 30.300 -0.196 0.000 0.955 174 R HN 0.324 nan 8.270 nan 0.000 0.481 175 R N -0.180 119.875 120.500 -0.741 0.000 2.808 175 R HA 0.215 4.564 4.340 0.015 0.000 0.272 175 R C -0.545 175.644 176.300 -0.185 0.000 0.995 175 R CA -0.941 54.945 56.100 -0.357 0.000 0.917 175 R CB 1.266 31.402 30.300 -0.273 0.000 1.217 175 R HN -0.117 nan 8.270 nan 0.000 0.471 176 D N 0.554 120.950 120.400 -0.006 0.000 2.219 176 D HA -0.032 4.617 4.640 0.015 0.000 0.205 176 D C 0.738 177.175 176.300 0.227 0.000 0.970 176 D CA 1.115 55.197 54.000 0.138 0.000 0.851 176 D CB 0.033 40.905 40.800 0.119 0.000 0.943 176 D HN 0.610 nan 8.370 nan 0.000 0.488 177 G N -0.469 108.416 108.800 0.140 0.000 2.400 177 G HA2 0.439 4.408 3.960 0.015 0.000 0.301 177 G HA3 0.439 4.408 3.960 0.015 0.000 0.301 177 G C -0.844 174.179 174.900 0.205 0.000 1.154 177 G CA -0.433 44.803 45.100 0.227 0.000 0.852 177 G HN -0.128 nan 8.290 nan 0.000 0.511 178 F N -0.629 119.440 119.950 0.199 0.000 2.538 178 F HA 0.474 5.010 4.527 0.016 0.000 0.325 178 F C 1.491 177.343 175.800 0.087 0.000 1.066 178 F CA -1.182 56.896 58.000 0.130 0.000 0.946 178 F CB 2.482 41.538 39.000 0.093 0.000 1.199 178 F HN 0.558 nan 8.300 nan 0.000 0.473 179 R N 0.110 120.734 120.500 0.206 0.000 2.427 179 R HA 0.295 4.644 4.340 0.015 0.000 0.262 179 R C 0.106 176.484 176.300 0.130 0.000 0.943 179 R CA -0.144 56.044 56.100 0.145 0.000 1.081 179 R CB -0.874 29.490 30.300 0.107 0.000 1.166 179 R HN 0.599 nan 8.270 nan 0.000 0.534 180 C N -0.106 119.289 119.300 0.159 0.000 2.553 180 C HA 0.765 5.234 4.460 0.015 0.000 0.345 180 C C 1.146 176.184 174.990 0.080 0.000 1.369 180 C CA -1.132 57.948 59.018 0.103 0.000 2.447 180 C CB 0.552 28.346 27.740 0.089 0.000 2.358 180 C HN 0.484 nan 8.230 nan 0.000 0.676 181 A N 2.256 125.107 122.820 0.052 0.000 2.520 181 A HA 0.420 4.749 4.320 0.015 0.000 0.245 181 A C -0.932 176.662 177.584 0.017 0.000 1.072 181 A CA -0.608 51.450 52.037 0.036 0.000 0.761 181 A CB -0.601 18.417 19.000 0.030 0.000 1.004 181 A HN 0.820 nan 8.150 nan 0.000 0.499 182 P HA -0.225 nan 4.420 nan 0.000 0.216 182 P C 1.619 178.880 177.300 -0.065 0.000 1.154 182 P CA 0.937 64.028 63.100 -0.015 0.000 0.865 182 P CB -0.000 31.694 31.700 -0.010 0.000 0.789 183 I N -0.680 119.845 120.570 -0.075 0.000 2.208 183 I HA -0.219 3.960 4.170 0.015 0.000 0.245 183 I C 1.276 177.277 176.117 -0.193 0.000 1.097 183 I CA 2.201 63.404 61.300 -0.162 0.000 1.363 183 I CB -0.977 36.962 38.000 -0.102 0.000 1.051 183 I HN -0.004 nan 8.210 nan 0.000 0.413 184 T N 1.929 116.459 114.554 -0.040 0.000 2.777 184 T HA -0.149 4.210 4.350 0.015 0.000 0.266 184 T C 1.857 176.558 174.700 0.002 0.000 1.040 184 T CA 1.425 63.550 62.100 0.042 0.000 1.141 184 T CB -0.395 68.498 68.868 0.042 0.000 0.868 184 T HN 0.301 nan 8.240 nan 0.000 0.444 185 L N 1.498 122.692 121.223 -0.049 0.000 2.046 185 L HA -0.044 4.305 4.340 0.015 0.000 0.208 185 L C 2.431 179.245 176.870 -0.093 0.000 1.077 185 L CA 1.865 56.648 54.840 -0.094 0.000 0.747 185 L CB -0.671 41.314 42.059 -0.123 0.000 0.896 185 L HN 0.148 nan 8.230 nan 0.000 0.432 186 E N -0.811 119.313 120.200 -0.128 0.000 2.049 186 E HA -0.291 4.068 4.350 0.015 0.000 0.198 186 E C 2.150 178.692 176.600 -0.096 0.000 1.007 186 E CA 2.122 58.429 56.400 -0.156 0.000 0.809 186 E CB -0.327 29.235 29.700 -0.230 0.000 0.749 186 E HN 0.710 nan 8.360 nan 0.000 0.450 187 H N -0.956 118.098 119.070 -0.027 0.000 2.352 187 H HA -0.103 4.464 4.556 0.019 0.000 0.299 187 H C 1.918 177.248 175.328 0.003 0.000 1.097 187 H CA 1.071 57.110 56.048 -0.016 0.000 1.311 187 H CB -0.073 29.680 29.762 -0.015 0.000 1.377 187 H HN 0.328 nan 8.280 nan 0.000 0.504 188 A N 1.262 124.173 122.820 0.151 0.000 1.873 188 A HA -0.153 4.176 4.320 0.015 0.000 0.215 188 A C 2.119 179.852 177.584 0.249 0.000 1.186 188 A CA 1.199 53.346 52.037 0.183 0.000 0.616 188 A CB -0.117 19.003 19.000 0.201 0.000 0.823 188 A HN 0.173 nan 8.150 nan 0.000 0.442 189 K N 0.379 120.821 120.400 0.070 0.000 2.113 189 K HA -0.124 4.205 4.320 0.015 0.000 0.208 189 K C 0.919 177.485 176.600 -0.056 0.000 1.047 189 K CA 1.357 57.535 56.287 -0.181 0.000 0.928 189 K CB -0.444 31.862 32.500 -0.323 0.000 0.716 189 K HN 0.471 nan 8.250 nan 0.000 0.446 190 N N 1.104 119.802 118.700 -0.004 0.000 2.398 190 N HA -0.072 4.677 4.740 0.015 0.000 0.188 190 N C 0.222 175.750 175.510 0.030 0.000 1.122 190 N CA 0.101 53.156 53.050 0.008 0.000 0.866 190 N CB -0.094 38.404 38.487 0.018 0.000 0.970 190 N HN 0.129 nan 8.380 nan 0.000 0.462 191 N N 2.079 120.810 118.700 0.053 0.000 2.406 191 N HA -0.004 4.745 4.740 0.015 0.000 0.251 191 N C -0.059 175.469 175.510 0.030 0.000 1.069 191 N CA -0.167 52.904 53.050 0.035 0.000 0.947 191 N CB 0.867 39.375 38.487 0.036 0.000 1.111 191 N HN 0.027 nan 8.380 nan 0.000 0.497 192 D N 3.088 123.492 120.400 0.007 0.000 2.310 192 D HA -0.130 4.519 4.640 0.015 0.000 0.212 192 D C 0.635 176.923 176.300 -0.020 0.000 0.965 192 D CA 1.138 55.138 54.000 -0.001 0.000 0.879 192 D CB 0.132 40.926 40.800 -0.009 0.000 0.921 192 D HN 0.539 nan 8.370 nan 0.000 0.510 193 K N -0.136 120.244 120.400 -0.034 0.000 2.444 193 K HA 0.214 4.543 4.320 0.015 0.000 0.193 193 K C 0.342 176.885 176.600 -0.095 0.000 1.024 193 K CA 0.074 56.319 56.287 -0.070 0.000 1.077 193 K CB 0.638 33.094 32.500 -0.073 0.000 0.833 193 K HN 0.207 nan 8.250 nan 0.000 0.517 194 I N 1.514 122.057 120.570 -0.044 0.000 2.339 194 I HA 0.136 4.315 4.170 0.015 0.000 0.290 194 I C -0.321 175.811 176.117 0.025 0.000 0.994 194 I CA -0.608 60.663 61.300 -0.049 0.000 1.191 194 I CB 1.493 39.492 38.000 -0.001 0.000 1.343 194 I HN 0.018 nan 8.210 nan 0.000 0.458 195 E N 6.526 126.687 120.200 -0.064 0.000 2.113 195 E HA 0.341 4.700 4.350 0.015 0.000 0.273 195 E C -1.265 175.416 176.600 0.136 0.000 0.924 195 E CA -0.749 55.688 56.400 0.062 0.000 0.764 195 E CB 0.904 30.588 29.700 -0.026 0.000 1.104 195 E HN 0.287 nan 8.360 nan 0.000 0.406 196 F N 4.245 124.228 119.950 0.055 0.000 2.456 196 F HA 0.190 4.726 4.527 0.014 0.000 0.358 196 F C 0.263 176.118 175.800 0.092 0.000 1.095 196 F CA -0.169 57.900 58.000 0.115 0.000 1.216 196 F CB 0.568 39.649 39.000 0.136 0.000 1.125 196 F HN 0.404 nan 8.300 nan 0.000 0.549 197 L N 4.492 125.811 121.223 0.160 0.000 2.384 197 L HA 0.397 4.746 4.340 0.015 0.000 0.261 197 L C -0.329 176.644 176.870 0.172 0.000 1.024 197 L CA -0.417 54.355 54.840 -0.113 0.000 0.899 197 L CB 0.669 42.407 42.059 -0.534 0.000 1.243 197 L HN 0.694 nan 8.230 nan 0.000 0.449 198 T N -0.662 114.149 114.554 0.428 0.000 2.909 198 T HA 0.631 4.990 4.350 0.015 0.000 0.299 198 T C -2.970 171.964 174.700 0.390 0.000 1.073 198 T CA -2.132 60.235 62.100 0.445 0.000 0.999 198 T CB 2.389 71.478 68.868 0.367 0.000 1.098 198 T HN 0.075 nan 8.240 nan 0.000 0.477 199 P HA 0.424 nan 4.420 nan 0.000 0.291 199 P C -1.647 175.670 177.300 0.027 0.000 1.340 199 P CA -0.336 62.807 63.100 0.072 0.000 0.799 199 P CB -0.045 31.631 31.700 -0.041 0.000 0.917 200 Y N 1.541 121.831 120.300 -0.016 0.000 2.536 200 Y HA 0.495 5.055 4.550 0.017 0.000 0.347 200 Y C 0.539 176.436 175.900 -0.005 0.000 1.000 200 Y CA -0.870 57.231 58.100 0.001 0.000 1.051 200 Y CB 2.421 40.899 38.460 0.030 0.000 1.259 200 Y HN 0.242 nan 8.280 nan 0.000 0.468 201 V N -0.471 119.524 119.914 0.136 0.000 2.864 201 V HA 0.791 4.920 4.120 0.015 0.000 0.314 201 V C -1.051 175.106 176.094 0.104 0.000 1.073 201 V CA -1.122 61.240 62.300 0.103 0.000 0.956 201 V CB 1.535 33.385 31.823 0.045 0.000 1.023 201 V HN 0.445 nan 8.190 nan 0.000 0.435 202 V N 3.000 122.971 119.914 0.093 0.000 2.383 202 V HA 0.382 4.511 4.120 0.015 0.000 0.275 202 V C 0.928 177.045 176.094 0.038 0.000 1.036 202 V CA 0.030 62.352 62.300 0.037 0.000 0.889 202 V CB 0.650 32.483 31.823 0.017 0.000 0.985 202 V HN 1.078 nan 8.190 nan 0.000 0.459 203 E N 3.065 123.271 120.200 0.010 0.000 2.276 203 E HA 0.132 4.491 4.350 0.015 0.000 0.193 203 E C 0.489 177.098 176.600 0.015 0.000 0.983 203 E CA 0.304 56.712 56.400 0.014 0.000 0.861 203 E CB 0.981 30.683 29.700 0.004 0.000 0.817 203 E HN 0.775 nan 8.360 nan 0.000 0.485 204 E N 0.461 120.657 120.200 -0.007 0.000 2.363 204 E HA 0.296 4.655 4.350 0.015 0.000 0.281 204 E C -1.614 174.966 176.600 -0.033 0.000 0.953 204 E CA -0.393 56.011 56.400 0.007 0.000 0.778 204 E CB 1.649 31.354 29.700 0.007 0.000 1.220 204 E HN -0.074 nan 8.360 nan 0.000 0.431 205 I N 3.915 124.500 120.570 0.025 0.000 2.312 205 I HA 0.335 4.514 4.170 0.015 0.000 0.290 205 I C -0.042 176.061 176.117 -0.022 0.000 1.008 205 I CA -0.425 60.863 61.300 -0.019 0.000 1.226 205 I CB 1.103 39.185 38.000 0.138 0.000 1.371 205 I HN 0.202 nan 8.210 nan 0.000 0.468 206 K N 4.337 124.632 120.400 -0.174 0.000 2.156 206 K HA 0.871 5.200 4.320 0.015 0.000 0.250 206 K C 0.037 176.374 176.600 -0.438 0.000 0.955 206 K CA -0.701 55.485 56.287 -0.169 0.000 0.855 206 K CB 2.499 34.939 32.500 -0.099 0.000 1.101 206 K HN 0.808 nan 8.250 nan 0.000 0.434 207 G N 0.839 109.449 108.800 -0.317 0.000 2.450 207 G HA2 0.275 4.244 3.960 0.015 0.000 0.273 207 G HA3 0.275 4.244 3.960 0.015 0.000 0.273 207 G C -1.844 173.090 174.900 0.057 0.000 1.221 207 G CA -0.449 44.462 45.100 -0.315 0.000 0.900 207 G HN 0.667 nan 8.290 nan 0.000 0.483 208 D N -2.407 118.077 120.400 0.141 0.000 2.895 208 D HA 0.629 5.278 4.640 0.015 0.000 0.320 208 D C 1.353 177.776 176.300 0.205 0.000 1.249 208 D CA 0.440 54.540 54.000 0.168 0.000 0.997 208 D CB 0.729 41.573 40.800 0.074 0.000 1.430 208 D HN 1.010 nan 8.370 nan 0.000 0.558 209 A N -0.275 122.613 122.820 0.114 0.000 2.024 209 A HA -0.091 4.238 4.320 0.015 0.000 0.220 209 A C 1.902 179.539 177.584 0.088 0.000 1.164 209 A CA 2.515 54.603 52.037 0.085 0.000 0.643 209 A CB -1.184 17.843 19.000 0.044 0.000 0.806 209 A HN 0.673 nan 8.150 nan 0.000 0.451 210 S N -2.159 113.588 115.700 0.079 0.000 2.562 210 S HA 0.454 4.933 4.470 0.015 0.000 0.221 210 S C 0.983 175.624 174.600 0.068 0.000 0.975 210 S CA 0.855 59.088 58.200 0.054 0.000 0.918 210 S CB -0.341 62.876 63.200 0.030 0.000 0.772 210 S HN 1.943 nan 8.310 nan 0.000 0.531 211 G N 0.131 109.007 108.800 0.126 0.000 2.315 211 G HA2 0.128 4.097 3.960 0.015 0.000 0.296 211 G HA3 0.128 4.097 3.960 0.015 0.000 0.296 211 G C -0.979 173.862 174.900 -0.099 0.000 1.289 211 G CA -0.563 44.611 45.100 0.123 0.000 0.996 211 G HN 0.527 nan 8.290 nan 0.000 0.487 212 V N 1.232 121.012 119.914 -0.224 0.000 2.673 212 V HA 0.408 4.537 4.120 0.015 0.000 0.303 212 V C 1.590 177.542 176.094 -0.237 0.000 1.046 212 V CA 1.436 63.483 62.300 -0.420 0.000 1.126 212 V CB 1.218 32.877 31.823 -0.273 0.000 0.934 212 V HN 1.603 nan 8.190 nan 0.000 0.487 213 S N 1.090 116.636 115.700 -0.258 0.000 2.631 213 S HA 0.280 4.759 4.470 0.015 0.000 0.246 213 S C 0.411 174.921 174.600 -0.151 0.000 1.068 213 S CA 0.286 58.396 58.200 -0.150 0.000 0.995 213 S CB 0.561 63.697 63.200 -0.106 0.000 0.944 213 S HN 1.036 nan 8.310 nan 0.000 0.529 214 S N 0.514 116.096 115.700 -0.196 0.000 2.588 214 S HA 0.728 5.207 4.470 0.015 0.000 0.269 214 S C -1.685 172.774 174.600 -0.235 0.000 1.157 214 S CA -1.065 57.020 58.200 -0.191 0.000 0.824 214 S CB 0.972 64.086 63.200 -0.144 0.000 1.126 214 S HN 0.291 nan 8.310 nan 0.000 0.464 215 L N 1.614 122.681 121.223 -0.260 0.000 2.362 215 L HA 0.599 4.948 4.340 0.015 0.000 0.275 215 L C -0.413 176.337 176.870 -0.200 0.000 0.998 215 L CA -0.807 53.856 54.840 -0.294 0.000 0.820 215 L CB 2.281 44.062 42.059 -0.464 0.000 1.270 215 L HN 0.735 nan 8.230 nan 0.000 0.415 216 S N 4.470 120.085 115.700 -0.141 0.000 2.430 216 S HA 0.582 5.061 4.470 0.015 0.000 0.289 216 S C -0.151 174.410 174.600 -0.064 0.000 1.143 216 S CA -0.524 57.626 58.200 -0.085 0.000 1.067 216 S CB 0.442 63.611 63.200 -0.051 0.000 0.964 216 S HN 0.498 nan 8.310 nan 0.000 0.485 217 I N 0.258 120.810 120.570 -0.030 0.000 2.957 217 I HA 0.775 4.954 4.170 0.015 0.000 0.310 217 I C -0.731 175.445 176.117 0.099 0.000 1.063 217 I CA -1.080 60.249 61.300 0.049 0.000 1.033 217 I CB 2.047 40.091 38.000 0.074 0.000 1.230 217 I HN 0.382 nan 8.210 nan 0.000 0.447 218 K N 2.646 123.116 120.400 0.116 0.000 2.535 218 K HA 0.291 4.620 4.320 0.015 0.000 0.251 218 K C -1.342 175.074 176.600 -0.307 0.000 0.942 218 K CA -0.591 55.673 56.287 -0.039 0.000 0.798 218 K CB 2.013 34.483 32.500 -0.050 0.000 1.267 218 K HN 0.843 nan 8.250 nan 0.000 0.434 219 N N 1.739 120.052 118.700 -0.645 0.000 2.452 219 N HA -0.001 4.748 4.740 0.015 0.000 0.266 219 N C 0.419 175.687 175.510 -0.404 0.000 1.209 219 N CA 0.177 52.663 53.050 -0.941 0.000 0.929 219 N CB 0.882 38.919 38.487 -0.751 0.000 1.063 219 N HN 0.482 nan 8.380 nan 0.000 0.472 220 T N 2.276 116.643 114.554 -0.312 0.000 2.867 220 T HA -0.098 4.261 4.350 0.015 0.000 0.268 220 T C 1.668 176.293 174.700 -0.125 0.000 1.057 220 T CA 1.241 63.243 62.100 -0.163 0.000 1.136 220 T CB -0.082 68.714 68.868 -0.119 0.000 0.874 220 T HN 0.692 nan 8.240 nan 0.000 0.466 221 A N 1.639 124.380 122.820 -0.132 0.000 1.898 221 A HA -0.007 4.322 4.320 0.015 0.000 0.214 221 A C 2.535 180.073 177.584 -0.078 0.000 1.183 221 A CA 1.726 53.712 52.037 -0.084 0.000 0.622 221 A CB -0.734 18.228 19.000 -0.063 0.000 0.824 221 A HN 0.565 nan 8.150 nan 0.000 0.444 222 T N -4.731 109.762 114.554 -0.102 0.000 3.022 222 T HA 0.137 4.496 4.350 0.015 0.000 0.250 222 T C 0.587 175.240 174.700 -0.078 0.000 1.060 222 T CA 0.759 62.814 62.100 -0.076 0.000 1.013 222 T CB -0.528 68.299 68.868 -0.068 0.000 0.982 222 T HN 0.562 nan 8.240 nan 0.000 0.508 223 N N 0.960 119.597 118.700 -0.106 0.000 2.753 223 N HA -0.173 4.576 4.740 0.015 0.000 0.251 223 N C -0.307 175.157 175.510 -0.077 0.000 1.097 223 N CA 0.761 53.758 53.050 -0.089 0.000 0.786 223 N CB -1.167 37.286 38.487 -0.057 0.000 1.137 223 N HN 0.762 nan 8.380 nan 0.000 0.566 224 E N 1.493 121.639 120.200 -0.090 0.000 2.344 224 E HA 0.118 4.477 4.350 0.015 0.000 0.270 224 E C -0.445 176.130 176.600 -0.042 0.000 1.021 224 E CA 0.028 56.397 56.400 -0.052 0.000 0.887 224 E CB 0.605 30.286 29.700 -0.032 0.000 0.997 224 E HN 0.096 nan 8.360 nan 0.000 0.429 225 K N 3.623 124.017 120.400 -0.010 0.000 2.118 225 K HA 0.482 4.811 4.320 0.015 0.000 0.254 225 K C -0.271 176.347 176.600 0.030 0.000 0.961 225 K CA -0.800 55.492 56.287 0.008 0.000 0.876 225 K CB 1.816 34.313 32.500 -0.006 0.000 1.077 225 K HN 0.421 nan 8.250 nan 0.000 0.440 226 R N 1.447 121.969 120.500 0.037 0.000 2.604 226 R HA 0.114 4.463 4.340 0.015 0.000 0.270 226 R C -1.647 174.632 176.300 -0.035 0.000 1.052 226 R CA -0.573 55.534 56.100 0.011 0.000 0.902 226 R CB 1.902 32.225 30.300 0.038 0.000 1.233 226 R HN 0.724 nan 8.270 nan 0.000 0.455 227 E N 4.321 124.486 120.200 -0.060 0.000 2.035 227 E HA 0.183 4.542 4.350 0.015 0.000 0.271 227 E C -1.306 175.212 176.600 -0.137 0.000 0.953 227 E CA -0.709 55.636 56.400 -0.092 0.000 0.777 227 E CB 0.918 30.576 29.700 -0.071 0.000 1.104 227 E HN 0.368 nan 8.360 nan 0.000 0.408 228 L N 5.908 127.011 121.223 -0.201 0.000 2.278 228 L HA 0.256 4.605 4.340 0.015 0.000 0.287 228 L C -1.137 175.582 176.870 -0.252 0.000 1.072 228 L CA -0.374 54.286 54.840 -0.301 0.000 0.819 228 L CB 1.298 43.097 42.059 -0.434 0.000 1.176 228 L HN 0.375 nan 8.230 nan 0.000 0.435 229 V N 6.850 126.646 119.914 -0.197 0.000 2.353 229 V HA 0.489 4.618 4.120 0.015 0.000 0.264 229 V C -0.222 175.819 176.094 -0.088 0.000 1.049 229 V CA -0.257 61.969 62.300 -0.124 0.000 0.896 229 V CB 0.853 32.632 31.823 -0.073 0.000 1.025 229 V HN 0.626 nan 8.190 nan 0.000 0.475 230 V N 3.760 123.614 119.914 -0.099 0.000 2.932 230 V HA 0.622 4.751 4.120 0.015 0.000 0.307 230 V C -2.319 173.730 176.094 -0.075 0.000 1.147 230 V CA -1.578 60.691 62.300 -0.051 0.000 0.951 230 V CB 2.417 34.215 31.823 -0.042 0.000 1.031 230 V HN 0.432 nan 8.190 nan 0.000 0.426 231 P HA 0.255 nan 4.420 nan 0.000 0.245 231 P C 0.613 177.831 177.300 -0.137 0.000 1.203 231 P CA 0.875 63.971 63.100 -0.006 0.000 0.792 231 P CB 0.709 32.510 31.700 0.168 0.000 0.997 232 G N 0.073 108.629 108.800 -0.406 0.000 2.643 232 G HA2 0.497 4.466 3.960 0.015 0.000 0.305 232 G HA3 0.497 4.466 3.960 0.015 0.000 0.305 232 G C -2.132 172.610 174.900 -0.263 0.000 1.387 232 G CA -0.227 44.433 45.100 -0.733 0.000 0.982 232 G HN -0.036 nan 8.290 nan 0.000 0.501 233 F N 2.855 122.507 119.950 -0.496 0.000 2.553 233 F HA 0.693 5.228 4.527 0.013 0.000 0.335 233 F C -1.737 173.782 175.800 -0.468 0.000 1.148 233 F CA -2.682 55.139 58.000 -0.298 0.000 0.963 233 F CB 1.255 40.128 39.000 -0.211 0.000 1.217 233 F HN 0.306 nan 8.300 nan 0.000 0.441 234 F N 6.947 126.706 119.950 -0.320 0.000 2.404 234 F HA 0.526 5.064 4.527 0.017 0.000 0.354 234 F C 0.031 175.283 175.800 -0.913 0.000 1.122 234 F CA -0.614 57.035 58.000 -0.585 0.000 1.080 234 F CB 1.232 40.086 39.000 -0.243 0.000 1.131 234 F HN 0.203 nan 8.300 nan 0.000 0.471 235 I N 4.591 124.576 120.570 -0.975 0.000 2.339 235 I HA 0.271 4.450 4.170 0.015 0.000 0.290 235 I C -1.077 174.584 176.117 -0.760 0.000 0.994 235 I CA -0.466 60.386 61.300 -0.747 0.000 1.191 235 I CB 0.938 38.612 38.000 -0.543 0.000 1.343 235 I HN 0.435 nan 8.210 nan 0.000 0.458 236 F N 6.122 126.075 119.950 0.004 0.000 2.622 236 F HA 0.200 4.735 4.527 0.013 0.000 0.338 236 F C 0.631 176.462 175.800 0.051 0.000 1.334 236 F CA -0.633 57.390 58.000 0.039 0.000 1.179 236 F CB 0.929 39.946 39.000 0.029 0.000 1.471 236 F HN 0.247 nan 8.300 nan 0.000 0.576 237 V N -0.646 119.371 119.914 0.171 0.000 3.214 237 V HA 0.881 5.010 4.120 0.015 0.000 0.330 237 V C 0.640 176.816 176.094 0.136 0.000 1.403 237 V CA 0.167 62.551 62.300 0.140 0.000 1.143 237 V CB -0.096 31.791 31.823 0.106 0.000 1.098 237 V HN 0.768 nan 8.190 nan 0.000 0.463 238 G N -0.454 108.448 108.800 0.171 0.000 2.371 238 G HA2 0.209 4.178 3.960 0.015 0.000 0.663 238 G HA3 0.209 4.178 3.960 0.015 0.000 0.663 238 G C -1.530 173.510 174.900 0.234 0.000 1.311 238 G CA -0.177 45.023 45.100 0.167 0.000 0.985 238 G HN 1.238 nan 8.290 nan 0.000 0.566 239 Y N 0.328 120.652 120.300 0.039 0.000 2.521 239 Y HA 0.561 5.121 4.550 0.016 0.000 0.328 239 Y C -1.779 174.132 175.900 0.017 0.000 1.151 239 Y CA -0.844 57.275 58.100 0.031 0.000 1.054 239 Y CB 2.141 40.612 38.460 0.018 0.000 1.338 239 Y HN 0.663 nan 8.280 nan 0.000 0.453 240 D N 4.641 124.708 120.400 -0.554 0.000 2.863 240 D HA 0.389 5.038 4.640 0.015 0.000 0.245 240 D C -0.733 175.293 176.300 -0.458 0.000 1.211 240 D CA -0.357 53.462 54.000 -0.301 0.000 0.888 240 D CB 2.641 43.343 40.800 -0.163 0.000 1.483 240 D HN 0.527 nan 8.370 nan 0.000 0.533 241 V N 0.612 120.454 119.914 -0.120 0.000 2.924 241 V HA 0.306 4.435 4.120 0.015 0.000 0.305 241 V C 0.359 176.418 176.094 -0.059 0.000 1.073 241 V CA -0.513 61.767 62.300 -0.034 0.000 1.098 241 V CB 0.680 32.562 31.823 0.097 0.000 1.000 241 V HN 0.334 nan 8.190 nan 0.000 0.484 242 N N 3.819 122.493 118.700 -0.043 0.000 2.968 242 N HA 0.153 4.902 4.740 0.015 0.000 0.271 242 N C 0.268 175.768 175.510 -0.016 0.000 1.174 242 N CA 0.041 53.069 53.050 -0.037 0.000 1.096 242 N CB -0.178 38.288 38.487 -0.034 0.000 1.403 242 N HN 0.935 nan 8.380 nan 0.000 0.522 243 N N -0.392 118.301 118.700 -0.012 0.000 2.238 243 N HA 0.090 4.839 4.740 0.015 0.000 0.222 243 N C 1.061 176.565 175.510 -0.011 0.000 1.133 243 N CA -0.413 52.633 53.050 -0.007 0.000 0.854 243 N CB 0.089 38.577 38.487 0.003 0.000 1.041 243 N HN 0.150 nan 8.380 nan 0.000 0.510 244 A N 0.763 123.574 122.820 -0.014 0.000 1.948 244 A HA -0.147 4.182 4.320 0.015 0.000 0.220 244 A C 2.131 179.707 177.584 -0.013 0.000 1.177 244 A CA 2.120 54.149 52.037 -0.013 0.000 0.636 244 A CB -0.949 18.043 19.000 -0.015 0.000 0.815 244 A HN 0.379 nan 8.150 nan 0.000 0.449 245 V N -2.152 117.752 119.914 -0.017 0.000 2.913 245 V HA -0.099 4.030 4.120 0.015 0.000 0.260 245 V C 1.971 178.054 176.094 -0.018 0.000 1.098 245 V CA 1.711 63.998 62.300 -0.022 0.000 1.121 245 V CB -0.923 30.877 31.823 -0.039 0.000 0.714 245 V HN 0.474 nan 8.190 nan 0.000 0.487 246 L N -0.231 120.983 121.223 -0.015 0.000 2.395 246 L HA 0.110 4.459 4.340 0.015 0.000 0.218 246 L C 1.578 178.444 176.870 -0.005 0.000 1.130 246 L CA 0.717 55.551 54.840 -0.011 0.000 0.826 246 L CB -0.353 41.700 42.059 -0.011 0.000 0.941 246 L HN 0.273 nan 8.230 nan 0.000 0.451 247 K N 1.331 121.728 120.400 -0.005 0.000 2.349 247 K HA 0.070 4.399 4.320 0.015 0.000 0.288 247 K C 0.019 176.618 176.600 -0.002 0.000 1.058 247 K CA -0.329 55.956 56.287 -0.004 0.000 0.953 247 K CB 0.627 33.124 32.500 -0.004 0.000 0.997 247 K HN -0.035 nan 8.250 nan 0.000 0.477 248 Q N 2.151 121.950 119.800 -0.002 0.000 2.249 248 Q HA -0.010 4.339 4.340 0.015 0.000 0.226 248 Q C 0.713 176.712 176.000 -0.002 0.000 0.983 248 Q CA -0.040 55.762 55.803 -0.002 0.000 0.930 248 Q CB 1.080 29.816 28.738 -0.004 0.000 1.193 248 Q HN 0.789 nan 8.270 nan 0.000 0.508 249 E N 0.811 121.010 120.200 -0.002 0.000 2.118 249 E HA -0.224 4.135 4.350 0.015 0.000 0.195 249 E C 0.479 177.078 176.600 -0.003 0.000 0.992 249 E CA 1.567 57.967 56.400 -0.001 0.000 0.804 249 E CB 0.204 29.903 29.700 -0.001 0.000 0.741 249 E HN 0.605 nan 8.360 nan 0.000 0.458 250 D N -0.811 119.586 120.400 -0.005 0.000 2.336 250 D HA -0.085 4.564 4.640 0.015 0.000 0.229 250 D C 0.130 176.426 176.300 -0.005 0.000 1.061 250 D CA 0.265 54.262 54.000 -0.005 0.000 0.875 250 D CB -0.026 40.770 40.800 -0.007 0.000 0.904 250 D HN 0.155 nan 8.370 nan 0.000 0.525 251 N N -0.931 117.766 118.700 -0.005 0.000 2.980 251 N HA -0.176 4.573 4.740 0.015 0.000 0.219 251 N C -0.057 175.449 175.510 -0.006 0.000 0.883 251 N CA 1.137 54.184 53.050 -0.005 0.000 1.018 251 N CB -1.827 36.657 38.487 -0.004 0.000 1.041 251 N HN 0.543 nan 8.380 nan 0.000 0.592 252 S N 0.196 115.891 115.700 -0.007 0.000 2.608 252 S HA 0.514 4.993 4.470 0.015 0.000 0.261 252 S C 0.714 175.310 174.600 -0.007 0.000 1.314 252 S CA -0.513 57.682 58.200 -0.008 0.000 0.992 252 S CB 1.132 64.326 63.200 -0.009 0.000 0.935 252 S HN 0.134 nan 8.310 nan 0.000 0.564 253 M N 1.750 121.345 119.600 -0.008 0.000 2.277 253 M HA 0.261 4.750 4.480 0.015 0.000 0.350 253 M C 0.985 177.281 176.300 -0.006 0.000 1.180 253 M CA -0.639 54.657 55.300 -0.007 0.000 1.103 253 M CB 1.152 33.747 32.600 -0.009 0.000 1.577 253 M HN 0.879 nan 8.290 nan 0.000 0.459 254 L N 3.494 124.716 121.223 -0.002 0.000 2.043 254 L HA -0.121 4.228 4.340 0.015 0.000 0.212 254 L C 0.666 177.538 176.870 0.002 0.000 1.075 254 L CA 1.836 56.681 54.840 0.008 0.000 0.752 254 L CB -0.024 42.046 42.059 0.019 0.000 0.891 254 L HN 0.922 nan 8.230 nan 0.000 0.432 255 C N -3.281 116.014 119.300 -0.009 0.000 3.285 255 C HA 0.643 5.112 4.460 0.015 0.000 0.320 255 C C -0.058 174.922 174.990 -0.017 0.000 1.411 255 C CA -1.846 57.161 59.018 -0.018 0.000 1.429 255 C CB 0.941 28.662 27.740 -0.031 0.000 1.812 255 C HN 0.267 nan 8.230 nan 0.000 0.454 256 K N 0.549 120.938 120.400 -0.019 0.000 2.412 256 K HA 0.486 4.815 4.320 0.015 0.000 0.281 256 K C -0.620 175.972 176.600 -0.014 0.000 1.027 256 K CA 0.312 56.590 56.287 -0.015 0.000 0.989 256 K CB -0.589 31.904 32.500 -0.012 0.000 0.935 256 K HN 0.855 nan 8.250 nan 0.000 0.475 257 C N 3.911 123.202 119.300 -0.014 0.000 2.719 257 C HA 0.480 4.949 4.460 0.015 0.000 0.327 257 C C -0.353 174.623 174.990 -0.024 0.000 1.238 257 C CA -0.879 58.130 59.018 -0.014 0.000 1.727 257 C CB 1.344 29.080 27.740 -0.008 0.000 2.256 257 C HN 1.041 nan 8.230 nan 0.000 0.489 258 D N 0.391 120.774 120.400 -0.029 0.000 2.447 258 D HA 0.092 4.741 4.640 0.015 0.000 0.265 258 D C 0.745 176.990 176.300 -0.092 0.000 1.250 258 D CA -0.332 53.635 54.000 -0.055 0.000 1.046 258 D CB 0.246 41.009 40.800 -0.061 0.000 1.095 258 D HN 0.659 nan 8.370 nan 0.000 0.555 259 E N -1.450 118.628 120.200 -0.203 0.000 2.209 259 E HA -0.207 4.152 4.350 0.015 0.000 0.196 259 E C 1.051 177.442 176.600 -0.347 0.000 0.993 259 E CA 1.165 57.365 56.400 -0.335 0.000 0.819 259 E CB -0.294 29.081 29.700 -0.541 0.000 0.745 259 E HN 0.471 nan 8.360 nan 0.000 0.477 260 Y N -1.099 119.191 120.300 -0.018 0.000 2.466 260 Y HA 0.244 4.803 4.550 0.016 0.000 0.272 260 Y C 1.656 177.559 175.900 0.004 0.000 1.169 260 Y CA 0.393 58.493 58.100 0.001 0.000 1.285 260 Y CB 0.839 39.301 38.460 0.003 0.000 1.078 260 Y HN 0.085 nan 8.280 nan 0.000 0.523 261 G N -0.453 108.402 108.800 0.092 0.000 2.175 261 G HA2 -0.277 3.692 3.960 0.015 0.000 0.244 261 G HA3 -0.277 3.692 3.960 0.015 0.000 0.244 261 G C 0.261 175.192 174.900 0.053 0.000 0.982 261 G CA 0.178 45.312 45.100 0.056 0.000 0.641 261 G HN 0.227 nan 8.290 nan 0.000 0.527 262 S N 0.277 116.017 115.700 0.067 0.000 2.576 262 S HA 0.518 4.997 4.470 0.015 0.000 0.276 262 S C 0.876 175.478 174.600 0.004 0.000 1.339 262 S CA -0.252 57.969 58.200 0.034 0.000 1.039 262 S CB 0.956 64.161 63.200 0.009 0.000 0.902 262 S HN 0.378 nan 8.310 nan 0.000 0.516 263 I N 2.705 123.277 120.570 0.003 0.000 2.533 263 I HA 0.072 4.251 4.170 0.015 0.000 0.284 263 I C -0.103 176.013 176.117 -0.002 0.000 1.109 263 I CA -0.401 60.898 61.300 -0.002 0.000 1.412 263 I CB 0.500 38.499 38.000 -0.002 0.000 1.396 263 I HN 0.242 nan 8.210 nan 0.000 0.543 264 V N 7.858 127.772 119.914 -0.000 0.000 2.521 264 V HA 0.162 4.291 4.120 0.015 0.000 0.286 264 V C 0.302 176.418 176.094 0.035 0.000 1.034 264 V CA -0.204 62.107 62.300 0.019 0.000 1.045 264 V CB 0.994 32.828 31.823 0.019 0.000 0.974 264 V HN 0.568 nan 8.190 nan 0.000 0.480 265 V N 1.793 121.752 119.914 0.074 0.000 3.040 265 V HA 0.824 4.953 4.120 0.015 0.000 0.312 265 V C -0.527 175.655 176.094 0.147 0.000 1.115 265 V CA -1.013 61.342 62.300 0.092 0.000 0.998 265 V CB 2.138 34.019 31.823 0.096 0.000 1.042 265 V HN 0.780 nan 8.190 nan 0.000 0.433 266 D N 0.868 121.359 120.400 0.152 0.000 2.511 266 D HA 0.308 4.957 4.640 0.015 0.000 0.276 266 D C 0.716 177.217 176.300 0.335 0.000 1.220 266 D CA -0.836 53.292 54.000 0.213 0.000 1.077 266 D CB 0.416 41.296 40.800 0.134 0.000 1.126 266 D HN 0.440 nan 8.370 nan 0.000 0.583 267 F N -0.892 119.087 119.950 0.049 0.000 2.546 267 F HA -0.068 4.468 4.527 0.015 0.000 0.298 267 F C 1.811 177.635 175.800 0.039 0.000 1.120 267 F CA 0.302 58.326 58.000 0.039 0.000 1.456 267 F CB 0.291 39.307 39.000 0.025 0.000 1.088 267 F HN 0.130 nan 8.300 nan 0.000 0.572 268 S N -0.174 115.659 115.700 0.221 0.000 2.577 268 S HA 0.051 4.530 4.470 0.015 0.000 0.219 268 S C 0.895 175.588 174.600 0.155 0.000 0.962 268 S CA 0.006 58.297 58.200 0.151 0.000 0.921 268 S CB 0.159 63.455 63.200 0.160 0.000 0.789 268 S HN 0.291 nan 8.310 nan 0.000 0.497 269 M N 0.165 119.857 119.600 0.154 0.000 2.872 269 M HA -0.162 4.327 4.480 0.015 0.000 0.200 269 M C -0.465 175.979 176.300 0.239 0.000 0.582 269 M CA 0.920 56.315 55.300 0.158 0.000 0.706 269 M CB -2.145 30.522 32.600 0.112 0.000 2.560 269 M HN 0.281 nan 8.290 nan 0.000 0.476 270 K N 1.270 121.796 120.400 0.211 0.000 2.249 270 K HA 0.419 4.748 4.320 0.015 0.000 0.280 270 K C 1.142 177.724 176.600 -0.030 0.000 1.033 270 K CA 0.154 56.486 56.287 0.076 0.000 0.946 270 K CB 1.168 33.715 32.500 0.078 0.000 1.005 270 K HN 0.413 nan 8.250 nan 0.000 0.469 271 T N -1.188 113.271 114.554 -0.159 0.000 2.771 271 T HA 0.029 4.388 4.350 0.015 0.000 0.290 271 T C 1.111 175.746 174.700 -0.109 0.000 1.005 271 T CA -0.618 61.414 62.100 -0.113 0.000 0.944 271 T CB 0.443 69.228 68.868 -0.138 0.000 1.147 271 T HN 0.658 nan 8.240 nan 0.000 0.534 272 N N -0.491 118.166 118.700 -0.071 0.000 2.449 272 N HA 0.034 4.783 4.740 0.015 0.000 0.191 272 N C -0.332 175.138 175.510 -0.067 0.000 1.161 272 N CA -0.153 52.864 53.050 -0.055 0.000 0.863 272 N CB -0.372 38.098 38.487 -0.029 0.000 0.980 272 N HN 0.371 nan 8.380 nan 0.000 0.458 273 V N 1.327 121.181 119.914 -0.100 0.000 2.384 273 V HA 0.177 4.306 4.120 0.015 0.000 0.287 273 V C 0.314 176.318 176.094 -0.151 0.000 1.020 273 V CA -0.953 61.299 62.300 -0.080 0.000 0.850 273 V CB 1.581 33.395 31.823 -0.014 0.000 0.987 273 V HN 0.251 nan 8.190 nan 0.000 0.436 274 Q N 3.023 122.756 119.800 -0.111 0.000 2.269 274 Q HA 0.243 4.592 4.340 0.015 0.000 0.300 274 Q C 1.246 177.081 176.000 -0.275 0.000 1.070 274 Q CA 1.342 57.050 55.803 -0.159 0.000 0.957 274 Q CB 0.296 29.046 28.738 0.019 0.000 1.131 274 Q HN 1.230 nan 8.270 nan 0.000 0.377 275 G N 3.029 111.323 108.800 -0.844 0.000 2.179 275 G HA2 -0.282 3.687 3.960 0.015 0.000 0.260 275 G HA3 -0.282 3.687 3.960 0.015 0.000 0.260 275 G C -0.508 174.026 174.900 -0.610 0.000 0.977 275 G CA 0.255 44.800 45.100 -0.926 0.000 0.641 275 G HN 0.571 nan 8.290 nan 0.000 0.533 276 L N 0.811 121.545 121.223 -0.815 0.000 2.313 276 L HA 0.885 5.234 4.340 0.015 0.000 0.283 276 L C -0.645 175.639 176.870 -0.977 0.000 1.013 276 L CA -1.296 53.114 54.840 -0.716 0.000 0.816 276 L CB 0.770 42.633 42.059 -0.326 0.000 1.236 276 L HN 0.039 nan 8.230 nan 0.000 0.419 277 F N 3.442 123.279 119.950 -0.188 0.000 2.611 277 F HA 0.921 5.457 4.527 0.015 0.000 0.324 277 F C 0.183 175.926 175.800 -0.095 0.000 1.061 277 F CA -0.519 57.412 58.000 -0.116 0.000 0.954 277 F CB 1.929 40.866 39.000 -0.105 0.000 1.301 277 F HN 0.584 nan 8.300 nan 0.000 0.482 278 A N 0.697 123.588 122.820 0.119 0.000 2.556 278 A HA 0.987 5.316 4.320 0.015 0.000 0.294 278 A C -1.759 175.861 177.584 0.060 0.000 1.091 278 A CA -0.554 51.517 52.037 0.056 0.000 0.704 278 A CB 1.669 20.682 19.000 0.022 0.000 1.300 278 A HN 1.436 nan 8.150 nan 0.000 0.406 279 A N 0.046 122.891 122.820 0.042 0.000 2.513 279 A HA 0.923 5.252 4.320 0.015 0.000 0.296 279 A C 0.313 177.921 177.584 0.040 0.000 1.052 279 A CA 0.506 52.565 52.037 0.037 0.000 0.714 279 A CB 0.627 19.646 19.000 0.030 0.000 1.279 279 A HN 2.937 nan 8.150 nan 0.000 0.397 280 G N 1.506 110.331 108.800 0.041 0.000 2.482 280 G HA2 -0.051 3.918 3.960 0.015 0.000 0.214 280 G HA3 -0.051 3.918 3.960 0.015 0.000 0.214 280 G C 0.092 175.023 174.900 0.053 0.000 1.271 280 G CA 0.518 45.648 45.100 0.050 0.000 0.944 280 G HN 0.774 nan 8.290 nan 0.000 0.568 281 D N -0.275 120.166 120.400 0.068 0.000 2.310 281 D HA -0.000 4.649 4.640 0.015 0.000 0.212 281 D C 2.291 178.649 176.300 0.097 0.000 0.965 281 D CA 0.933 54.986 54.000 0.089 0.000 0.879 281 D CB -0.001 40.884 40.800 0.143 0.000 0.921 281 D HN 0.385 nan 8.370 nan 0.000 0.510 282 I N 0.810 121.424 120.570 0.074 0.000 2.614 282 I HA -0.133 4.046 4.170 0.015 0.000 0.258 282 I C 0.576 176.719 176.117 0.042 0.000 1.189 282 I CA 0.561 61.897 61.300 0.060 0.000 1.462 282 I CB -0.055 37.968 38.000 0.038 0.000 1.092 282 I HN -0.113 nan 8.210 nan 0.000 0.442 283 R N 1.140 121.661 120.500 0.034 0.000 2.674 283 R HA 0.488 4.837 4.340 0.015 0.000 0.266 283 R C 0.023 176.317 176.300 -0.011 0.000 1.016 283 R CA -0.748 55.363 56.100 0.019 0.000 1.062 283 R CB -0.344 29.977 30.300 0.035 0.000 1.142 283 R HN 0.263 nan 8.270 nan 0.000 0.517 284 I N -1.088 119.452 120.570 -0.050 0.000 2.775 284 I HA 0.111 4.290 4.170 0.015 0.000 0.290 284 I C -0.689 175.365 176.117 -0.105 0.000 1.203 284 I CA -0.200 60.964 61.300 -0.227 0.000 1.433 284 I CB -0.331 37.476 38.000 -0.322 0.000 1.354 284 I HN 0.759 nan 8.210 nan 0.000 0.579 285 F N 2.106 122.070 119.950 0.023 0.000 3.034 285 F HA -0.232 4.304 4.527 0.015 0.000 0.286 285 F C 1.245 177.031 175.800 -0.023 0.000 0.804 285 F CA 0.581 58.580 58.000 -0.001 0.000 1.161 285 F CB -2.123 36.890 39.000 0.021 0.000 1.317 285 F HN 0.825 nan 8.300 nan 0.000 0.453 286 A N 0.158 123.021 122.820 0.072 0.000 2.524 286 A HA 0.399 4.728 4.320 0.015 0.000 0.250 286 A C -0.724 176.866 177.584 0.010 0.000 1.078 286 A CA -0.546 51.513 52.037 0.037 0.000 0.761 286 A CB 0.017 19.028 19.000 0.020 0.000 1.012 286 A HN 0.131 nan 8.150 nan 0.000 0.500 287 P HA -0.052 nan 4.420 nan 0.000 0.226 287 P C -0.236 177.047 177.300 -0.028 0.000 1.153 287 P CA 0.639 63.729 63.100 -0.017 0.000 0.777 287 P CB -0.051 31.641 31.700 -0.013 0.000 0.794 288 K N -1.109 119.286 120.400 -0.008 0.000 3.239 288 K HA -0.138 4.191 4.320 0.015 0.000 0.270 288 K C -0.387 176.229 176.600 0.027 0.000 1.049 288 K CA 0.364 56.656 56.287 0.007 0.000 0.769 288 K CB -1.681 30.802 32.500 -0.029 0.000 1.305 288 K HN 0.308 nan 8.250 nan 0.000 0.469 289 Q N -0.355 119.471 119.800 0.044 0.000 2.397 289 Q HA 0.278 4.627 4.340 0.015 0.000 0.275 289 Q C 1.268 177.336 176.000 0.114 0.000 1.090 289 Q CA -0.595 55.249 55.803 0.068 0.000 0.809 289 Q CB 2.132 30.905 28.738 0.058 0.000 1.362 289 Q HN -0.006 nan 8.270 nan 0.000 0.431 290 V N 1.171 121.175 119.914 0.150 0.000 2.287 290 V HA -0.196 3.933 4.120 0.015 0.000 0.248 290 V C 2.063 178.386 176.094 0.381 0.000 1.053 290 V CA 1.983 64.415 62.300 0.220 0.000 1.027 290 V CB -0.366 31.574 31.823 0.195 0.000 0.646 290 V HN 0.656 nan 8.190 nan 0.000 0.447 291 V N -0.766 119.417 119.914 0.449 0.000 2.490 291 V HA -0.275 3.854 4.120 0.015 0.000 0.250 291 V C 2.346 178.564 176.094 0.207 0.000 1.061 291 V CA 2.610 65.149 62.300 0.399 0.000 1.064 291 V CB -0.322 31.580 31.823 0.131 0.000 0.670 291 V HN 0.743 nan 8.190 nan 0.000 0.461 292 C N 0.060 119.442 119.300 0.136 0.000 2.466 292 C HA 0.084 4.553 4.460 0.015 0.000 0.278 292 C C 3.035 178.070 174.990 0.076 0.000 1.288 292 C CA 0.671 59.730 59.018 0.069 0.000 1.722 292 C CB -1.408 26.354 27.740 0.037 0.000 2.017 292 C HN 0.690 nan 8.230 nan 0.000 0.488 293 A N 0.937 123.821 122.820 0.106 0.000 1.883 293 A HA -0.000 4.329 4.320 0.015 0.000 0.217 293 A C 2.374 180.034 177.584 0.127 0.000 1.186 293 A CA 2.246 54.343 52.037 0.100 0.000 0.624 293 A CB -0.983 18.076 19.000 0.098 0.000 0.822 293 A HN 0.579 nan 8.150 nan 0.000 0.444 294 A N -0.827 122.121 122.820 0.215 0.000 1.902 294 A HA -0.106 4.223 4.320 0.015 0.000 0.217 294 A C 2.492 180.139 177.584 0.106 0.000 1.181 294 A CA 2.223 54.415 52.037 0.259 0.000 0.623 294 A CB -0.962 18.315 19.000 0.461 0.000 0.818 294 A HN 0.628 nan 8.150 nan 0.000 0.443 295 S N -0.195 115.544 115.700 0.065 0.000 2.368 295 S HA -0.199 4.280 4.470 0.015 0.000 0.225 295 S C 1.673 176.223 174.600 -0.083 0.000 1.030 295 S CA 1.781 59.956 58.200 -0.042 0.000 0.999 295 S CB -0.540 62.638 63.200 -0.035 0.000 0.844 295 S HN 0.551 nan 8.310 nan 0.000 0.459 296 D N 0.885 121.264 120.400 -0.035 0.000 2.123 296 D HA -0.024 4.625 4.640 0.015 0.000 0.196 296 D C 2.132 178.402 176.300 -0.049 0.000 0.992 296 D CA 1.356 55.333 54.000 -0.039 0.000 0.833 296 D CB -1.121 39.678 40.800 -0.001 0.000 0.954 296 D HN 0.537 nan 8.370 nan 0.000 0.455 297 G N 0.698 109.485 108.800 -0.021 0.000 2.446 297 G HA2 -0.210 3.759 3.960 0.015 0.000 0.217 297 G HA3 -0.210 3.759 3.960 0.015 0.000 0.217 297 G C 1.721 176.555 174.900 -0.110 0.000 1.168 297 G CA 1.410 46.499 45.100 -0.019 0.000 0.771 297 G HN 0.412 nan 8.290 nan 0.000 0.551 298 A N 0.272 122.942 122.820 -0.250 0.000 1.877 298 A HA -0.026 4.303 4.320 0.015 0.000 0.216 298 A C 2.550 179.878 177.584 -0.426 0.000 1.186 298 A CA 2.520 54.166 52.037 -0.650 0.000 0.620 298 A CB -1.014 17.256 19.000 -1.217 0.000 0.822 298 A HN 0.307 nan 8.150 nan 0.000 0.443 299 T N 0.405 114.793 114.554 -0.277 0.000 2.708 299 T HA -0.038 4.321 4.350 0.015 0.000 0.266 299 T C 2.231 176.842 174.700 -0.148 0.000 1.037 299 T CA 1.683 63.677 62.100 -0.177 0.000 1.146 299 T CB -0.510 68.286 68.868 -0.119 0.000 0.865 299 T HN 0.605 nan 8.240 nan 0.000 0.435 300 A N 1.527 124.269 122.820 -0.130 0.000 1.902 300 A HA 0.130 4.459 4.320 0.015 0.000 0.217 300 A C 2.667 180.073 177.584 -0.296 0.000 1.181 300 A CA 1.897 53.836 52.037 -0.164 0.000 0.623 300 A CB -1.163 17.806 19.000 -0.053 0.000 0.818 300 A HN 0.513 nan 8.150 nan 0.000 0.443 301 A N -0.223 122.484 122.820 -0.188 0.000 1.902 301 A HA -0.068 4.261 4.320 0.015 0.000 0.217 301 A C 2.163 179.658 177.584 -0.148 0.000 1.181 301 A CA 1.543 53.493 52.037 -0.145 0.000 0.623 301 A CB -0.646 18.342 19.000 -0.020 0.000 0.818 301 A HN 0.482 nan 8.150 nan 0.000 0.443 302 L N -0.444 120.700 121.223 -0.132 0.000 2.083 302 L HA -0.170 4.179 4.340 0.015 0.000 0.209 302 L C 2.806 179.606 176.870 -0.115 0.000 1.083 302 L CA 1.456 56.245 54.840 -0.085 0.000 0.752 302 L CB -0.400 41.617 42.059 -0.070 0.000 0.899 302 L HN 0.324 nan 8.230 nan 0.000 0.433 303 S N -0.717 114.851 115.700 -0.219 0.000 2.383 303 S HA -0.118 4.361 4.470 0.015 0.000 0.227 303 S C 2.050 176.384 174.600 -0.443 0.000 1.026 303 S CA 0.921 58.958 58.200 -0.272 0.000 0.981 303 S CB -0.104 62.919 63.200 -0.296 0.000 0.818 303 S HN 0.146 nan 8.310 nan 0.000 0.472 304 V N 2.161 121.671 119.914 -0.674 0.000 2.332 304 V HA -0.188 3.941 4.120 0.015 0.000 0.248 304 V C 2.044 178.115 176.094 -0.038 0.000 1.055 304 V CA 1.588 63.649 62.300 -0.399 0.000 1.038 304 V CB -0.631 31.001 31.823 -0.319 0.000 0.651 304 V HN 0.441 nan 8.190 nan 0.000 0.450 305 I N -0.167 120.373 120.570 -0.050 0.000 2.163 305 I HA -0.269 3.910 4.170 0.015 0.000 0.243 305 I C 2.720 178.874 176.117 0.062 0.000 1.085 305 I CA 1.947 63.255 61.300 0.014 0.000 1.347 305 I CB -0.453 37.546 38.000 -0.002 0.000 1.044 305 I HN 0.315 nan 8.210 nan 0.000 0.408 306 S N -0.205 115.547 115.700 0.087 0.000 2.368 306 S HA -0.260 4.219 4.470 0.015 0.000 0.225 306 S C 2.169 176.962 174.600 0.322 0.000 1.030 306 S CA 1.309 59.616 58.200 0.179 0.000 0.999 306 S CB -0.419 62.892 63.200 0.186 0.000 0.844 306 S HN 0.501 nan 8.310 nan 0.000 0.459 307 Y N 1.799 122.214 120.300 0.193 0.000 2.181 307 Y HA 0.042 4.601 4.550 0.015 0.000 0.288 307 Y C 1.851 177.939 175.900 0.313 0.000 1.146 307 Y CA 1.642 59.905 58.100 0.271 0.000 1.164 307 Y CB -0.358 38.242 38.460 0.234 0.000 0.982 307 Y HN 0.248 nan 8.280 nan 0.000 0.515 308 L N 0.239 121.574 121.223 0.186 0.000 2.291 308 L HA -0.136 4.213 4.340 0.015 0.000 0.214 308 L C 2.476 179.362 176.870 0.027 0.000 1.120 308 L CA 1.368 56.261 54.840 0.088 0.000 0.799 308 L CB -0.548 41.587 42.059 0.126 0.000 0.925 308 L HN 0.334 nan 8.230 nan 0.000 0.446 309 E N 0.426 120.621 120.200 -0.009 0.000 2.077 309 E HA -0.246 4.113 4.350 0.015 0.000 0.193 309 E C 1.473 177.923 176.600 -0.250 0.000 0.989 309 E CA 1.554 57.852 56.400 -0.169 0.000 0.800 309 E CB 0.054 29.573 29.700 -0.302 0.000 0.746 309 E HN 0.631 nan 8.360 nan 0.000 0.452 310 H N -1.917 117.153 119.070 0.000 0.000 2.551 310 H HA 0.212 4.777 4.556 0.015 0.000 0.271 310 H C -0.242 174.864 175.328 -0.369 0.000 0.984 310 H CA 0.098 56.072 56.048 -0.124 0.000 1.164 310 H CB 0.379 30.088 29.762 -0.089 0.000 1.437 310 H HN 0.120 nan 8.280 nan 0.000 0.550 311 H N 0.000 118.987 119.070 -0.139 0.000 2.539 311 H HA 0.000 4.565 4.556 0.015 0.000 0.296 311 H CA 0.000 55.935 56.048 -0.189 0.000 1.023 311 H CB 0.000 29.450 29.762 -0.521 0.000 1.292 311 H HN 0.000 nan 8.280 nan 0.000 0.496