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 1uz6_1_P DATA FIRST_RESID 1 DATA SEQUENCE EVKLLESGGG LVQPGGSQKL ScAASGFDFS GYWMSWVRQA PGKGLEWIGE DATA SEQUENCE IPDSSTINYT PSLKDKFIIS RDNAKNTLYL QVRSEDTALY YcARETGTRF DATA SEQUENCE DYWGQGTTLT VSSATTTAPS VYPLVPXXXX XSGSSVTLGc LVKGYFPEPV DATA SEQUENCE TVKWNYGALS SGVRTVSSVL QSGFYSLSSL VTVPSSTWPS QTVIcNVAHP DATA SEQUENCE ASKTELIKRI EPR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.597 176.600 -0.005 0.000 1.382 1 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 1 E CB 0.000 29.703 29.700 0.006 0.000 0.812 2 V N 2.951 122.818 119.914 -0.080 0.000 2.475 2 V HA 0.121 4.241 4.120 0.001 0.000 0.292 2 V C -0.127 175.868 176.094 -0.166 0.000 1.003 2 V CA 0.891 63.107 62.300 -0.140 0.000 1.120 2 V CB 0.234 31.745 31.823 -0.520 0.000 0.937 2 V HN 0.127 nan 8.190 nan 0.000 0.476 3 K N 5.109 125.564 120.400 0.091 0.000 2.482 3 K HA 0.670 4.990 4.320 0.001 0.000 0.251 3 K C -1.304 175.460 176.600 0.274 0.000 0.936 3 K CA -0.597 55.792 56.287 0.171 0.000 0.791 3 K CB 2.185 34.748 32.500 0.106 0.000 1.213 3 K HN 0.519 nan 8.250 nan 0.000 0.428 4 L N 5.194 126.613 121.223 0.326 0.000 2.401 4 L HA 0.417 4.757 4.340 0.001 0.000 0.263 4 L C -0.985 175.967 176.870 0.136 0.000 1.004 4 L CA -0.632 54.343 54.840 0.224 0.000 0.881 4 L CB 0.753 42.953 42.059 0.236 0.000 1.219 4 L HN 0.409 nan 8.230 nan 0.000 0.441 5 L N 3.476 124.746 121.223 0.078 0.000 2.255 5 L HA 0.402 4.743 4.340 0.001 0.000 0.289 5 L C 0.205 177.105 176.870 0.051 0.000 1.046 5 L CA -0.330 54.547 54.840 0.061 0.000 0.816 5 L CB 1.057 43.138 42.059 0.037 0.000 1.197 5 L HN 0.577 nan 8.230 nan 0.000 0.427 6 E N 2.512 122.760 120.200 0.079 0.000 2.242 6 E HA 0.537 4.888 4.350 0.001 0.000 0.275 6 E C -0.507 176.144 176.600 0.085 0.000 1.002 6 E CA -0.405 56.061 56.400 0.110 0.000 0.841 6 E CB 2.094 31.891 29.700 0.162 0.000 1.109 6 E HN 0.666 nan 8.360 nan 0.000 0.394 7 S N -0.312 115.441 115.700 0.090 0.000 2.671 7 S HA 0.736 5.207 4.470 0.001 0.000 0.277 7 S C 0.537 175.166 174.600 0.048 0.000 1.165 7 S CA -0.263 57.969 58.200 0.054 0.000 0.822 7 S CB 1.713 64.936 63.200 0.038 0.000 1.150 7 S HN 0.811 nan 8.310 nan 0.000 0.479 8 G N -0.791 108.018 108.800 0.015 0.000 2.179 8 G HA2 0.069 4.029 3.960 0.001 0.000 0.220 8 G HA3 0.069 4.029 3.960 0.001 0.000 0.220 8 G C 0.607 175.482 174.900 -0.041 0.000 0.990 8 G CA 0.171 45.265 45.100 -0.009 0.000 0.646 8 G HN 1.402 nan 8.290 nan 0.000 0.517 9 G N -1.020 107.760 108.800 -0.032 0.000 2.508 9 G HA2 0.817 4.778 3.960 0.001 0.000 0.278 9 G HA3 0.817 4.778 3.960 0.001 0.000 0.278 9 G C 0.928 175.798 174.900 -0.051 0.000 1.389 9 G CA 1.154 46.228 45.100 -0.043 0.000 1.050 9 G HN 1.829 nan 8.290 nan 0.000 0.522 10 G N -1.651 107.116 108.800 -0.055 0.000 2.178 10 G HA2 0.185 4.146 3.960 0.001 0.000 0.147 10 G HA3 0.185 4.146 3.960 0.001 0.000 0.147 10 G C -1.087 173.777 174.900 -0.060 0.000 1.245 10 G CA -0.051 45.006 45.100 -0.071 0.000 1.275 10 G HN 1.261 nan 8.290 nan 0.000 0.491 11 L N 0.347 121.547 121.223 -0.037 0.000 2.346 11 L HA 0.907 5.247 4.340 0.001 0.000 0.274 11 L C -0.570 176.303 176.870 0.005 0.000 1.007 11 L CA -1.043 53.795 54.840 -0.004 0.000 0.818 11 L CB 1.909 43.991 42.059 0.038 0.000 1.284 11 L HN 1.002 nan 8.230 nan 0.000 0.424 12 V N 3.505 123.428 119.914 0.014 0.000 3.007 12 V HA 0.508 4.629 4.120 0.001 0.000 0.311 12 V C -0.989 175.118 176.094 0.022 0.000 1.120 12 V CA -0.477 61.825 62.300 0.003 0.000 0.980 12 V CB 2.477 34.282 31.823 -0.030 0.000 1.033 12 V HN 0.884 nan 8.190 nan 0.000 0.429 13 Q N 5.280 125.088 119.800 0.013 0.000 2.259 13 Q HA 0.478 4.819 4.340 0.001 0.000 0.246 13 Q C -2.545 173.457 176.000 0.004 0.000 0.920 13 Q CA -1.592 54.222 55.803 0.018 0.000 0.895 13 Q CB 0.672 29.417 28.738 0.013 0.000 1.220 13 Q HN 0.523 nan 8.270 nan 0.000 0.439 14 P HA 0.077 nan 4.420 nan 0.000 0.265 14 P C 0.386 177.678 177.300 -0.014 0.000 1.193 14 P CA 0.830 63.931 63.100 0.001 0.000 0.765 14 P CB 0.597 32.301 31.700 0.007 0.000 0.823 15 G N 1.453 110.237 108.800 -0.027 0.000 2.176 15 G HA2 -0.161 3.800 3.960 0.001 0.000 0.253 15 G HA3 -0.161 3.800 3.960 0.001 0.000 0.253 15 G C 0.612 175.482 174.900 -0.051 0.000 0.979 15 G CA -0.093 44.984 45.100 -0.038 0.000 0.641 15 G HN 0.890 nan 8.290 nan 0.000 0.530 16 G N -0.248 108.521 108.800 -0.051 0.000 2.563 16 G HA2 0.712 4.673 3.960 0.001 0.000 0.283 16 G HA3 0.712 4.673 3.960 0.001 0.000 0.283 16 G C 0.313 175.157 174.900 -0.093 0.000 1.309 16 G CA 0.849 45.912 45.100 -0.061 0.000 1.022 16 G HN 1.696 nan 8.290 nan 0.000 0.501 17 S N -1.694 113.948 115.700 -0.097 0.000 2.568 17 S HA 0.711 5.181 4.470 0.001 0.000 0.293 17 S C -0.842 173.683 174.600 -0.125 0.000 1.089 17 S CA -0.721 57.402 58.200 -0.129 0.000 0.945 17 S CB 2.398 65.527 63.200 -0.119 0.000 1.077 17 S HN 0.735 nan 8.310 nan 0.000 0.485 18 Q N 0.573 120.277 119.800 -0.161 0.000 2.320 18 Q HA 0.494 4.835 4.340 0.001 0.000 0.272 18 Q C -1.882 174.010 176.000 -0.179 0.000 1.023 18 Q CA -0.375 55.336 55.803 -0.153 0.000 0.855 18 Q CB 2.050 30.692 28.738 -0.161 0.000 1.367 18 Q HN 0.802 nan 8.270 nan 0.000 0.406 19 K N 3.922 124.240 120.400 -0.137 0.000 2.274 19 K HA 0.552 4.873 4.320 0.001 0.000 0.262 19 K C -1.202 175.338 176.600 -0.100 0.000 0.961 19 K CA -0.502 55.711 56.287 -0.123 0.000 0.833 19 K CB 0.742 33.198 32.500 -0.075 0.000 1.102 19 K HN 0.668 nan 8.250 nan 0.000 0.436 20 L N 2.264 123.390 121.223 -0.162 0.000 2.325 20 L HA 0.452 4.792 4.340 0.001 0.000 0.279 20 L C -0.071 176.846 176.870 0.077 0.000 1.054 20 L CA -0.802 53.974 54.840 -0.105 0.000 0.804 20 L CB 1.832 43.720 42.059 -0.286 0.000 1.200 20 L HN 0.582 nan 8.230 nan 0.000 0.436 21 S N 0.354 116.152 115.700 0.164 0.000 2.664 21 S HA 0.600 5.070 4.470 0.001 0.000 0.304 21 S C -0.965 173.748 174.600 0.187 0.000 1.099 21 S CA -0.625 57.674 58.200 0.165 0.000 1.003 21 S CB 2.080 65.358 63.200 0.130 0.000 1.092 21 S HN 0.745 nan 8.310 nan 0.000 0.525 22 c N 2.204 120.816 118.600 0.021 0.000 2.620 22 c HA 0.772 5.342 4.570 0.001 0.000 0.356 22 c C -0.487 173.496 174.090 -0.180 0.000 1.082 22 c CA -0.424 55.895 56.329 -0.018 0.000 1.293 22 c CB -0.833 41.632 42.510 -0.075 0.000 1.836 22 c HN 0.966 nan 8.230 nan 0.000 0.453 23 A N 4.687 127.424 122.820 -0.138 0.000 2.271 23 A HA 0.857 5.178 4.320 0.001 0.000 0.317 23 A C 0.194 177.679 177.584 -0.164 0.000 1.245 23 A CA 0.190 52.102 52.037 -0.209 0.000 0.857 23 A CB 0.792 19.709 19.000 -0.139 0.000 1.175 23 A HN 1.915 nan 8.150 nan 0.000 0.512 24 A N 2.387 125.034 122.820 -0.289 0.000 2.312 24 A HA 0.879 5.199 4.320 0.001 0.000 0.328 24 A C 0.340 177.774 177.584 -0.251 0.000 1.158 24 A CA 0.185 52.116 52.037 -0.177 0.000 0.821 24 A CB 0.650 19.541 19.000 -0.182 0.000 1.170 24 A HN 2.083 nan 8.150 nan 0.000 0.490 25 S N -0.541 115.069 115.700 -0.151 0.000 2.615 25 S HA 0.692 5.162 4.470 0.001 0.000 0.269 25 S C 0.312 174.903 174.600 -0.016 0.000 1.161 25 S CA 0.096 58.197 58.200 -0.165 0.000 0.817 25 S CB 0.920 64.075 63.200 -0.076 0.000 1.131 25 S HN 2.610 nan 8.310 nan 0.000 0.467 26 G N 0.238 109.031 108.800 -0.012 0.000 2.147 26 G HA2 0.027 3.987 3.960 0.001 0.000 0.244 26 G HA3 0.027 3.987 3.960 0.001 0.000 0.244 26 G C -0.198 174.857 174.900 0.259 0.000 1.005 26 G CA 0.759 45.921 45.100 0.103 0.000 0.713 26 G HN 2.113 nan 8.290 nan 0.000 0.515 27 F N -3.212 116.738 119.950 0.000 0.000 2.878 27 F HA 0.578 5.106 4.527 0.001 0.000 0.322 27 F C -1.042 174.827 175.800 0.115 0.000 1.154 27 F CA -1.590 56.431 58.000 0.034 0.000 0.896 27 F CB 0.533 39.492 39.000 -0.067 0.000 1.313 27 F HN -0.040 nan 8.300 nan 0.000 0.451 28 D N 2.029 122.612 120.400 0.306 0.000 2.416 28 D HA 0.057 4.697 4.640 0.001 0.000 0.240 28 D C 0.826 177.299 176.300 0.288 0.000 1.250 28 D CA -0.030 54.080 54.000 0.184 0.000 0.967 28 D CB 0.075 40.967 40.800 0.154 0.000 1.059 28 D HN 0.586 nan 8.370 nan 0.000 0.512 29 F N 3.304 123.141 119.950 -0.188 0.000 2.154 29 F HA -0.272 4.256 4.527 0.002 0.000 0.301 29 F C 2.295 178.177 175.800 0.137 0.000 1.087 29 F CA 1.972 59.926 58.000 -0.076 0.000 1.274 29 F CB -0.171 38.668 39.000 -0.270 0.000 1.009 29 F HN 0.362 nan 8.300 nan 0.000 0.485 30 S N -0.786 114.906 115.700 -0.013 0.000 2.515 30 S HA 0.067 4.537 4.470 0.001 0.000 0.231 30 S C 2.054 176.544 174.600 -0.183 0.000 0.987 30 S CA 0.516 58.637 58.200 -0.132 0.000 0.936 30 S CB -0.864 62.331 63.200 -0.009 0.000 0.766 30 S HN 0.430 nan 8.310 nan 0.000 0.528 31 G N -0.587 108.106 108.800 -0.178 0.000 2.939 31 G HA2 0.308 4.268 3.960 0.001 0.000 0.210 31 G HA3 0.308 4.268 3.960 0.001 0.000 0.210 31 G C -0.165 174.426 174.900 -0.516 0.000 1.160 31 G CA -0.199 44.678 45.100 -0.372 0.000 0.770 31 G HN 0.524 nan 8.290 nan 0.000 0.543 32 Y N -1.674 118.524 120.300 -0.169 0.000 2.468 32 Y HA 0.564 5.115 4.550 0.002 0.000 0.342 32 Y C -0.382 175.459 175.900 -0.100 0.000 1.021 32 Y CA -1.850 56.190 58.100 -0.100 0.000 1.079 32 Y CB 1.095 39.493 38.460 -0.103 0.000 1.226 32 Y HN 0.023 nan 8.280 nan 0.000 0.460 33 W N 3.281 124.575 121.300 -0.009 0.000 2.150 33 W HA 0.455 5.116 4.660 0.000 0.000 0.341 33 W C -0.454 176.030 176.519 -0.057 0.000 1.276 33 W CA -0.202 57.120 57.345 -0.039 0.000 1.238 33 W CB 0.381 29.842 29.460 0.002 0.000 1.128 33 W HN 0.131 nan 8.180 nan 0.000 0.581 34 M N 1.674 121.349 119.600 0.125 0.000 2.550 34 M HA 0.462 4.942 4.480 0.001 0.000 0.292 34 M C -0.662 175.616 176.300 -0.037 0.000 1.221 34 M CA -0.989 54.303 55.300 -0.013 0.000 0.873 34 M CB 1.916 34.474 32.600 -0.070 0.000 1.727 34 M HN 0.327 nan 8.290 nan 0.000 0.459 35 S N 0.151 115.727 115.700 -0.206 0.000 2.627 35 S HA 0.762 5.233 4.470 0.001 0.000 0.283 35 S C -1.907 172.402 174.600 -0.485 0.000 1.127 35 S CA -0.787 57.283 58.200 -0.217 0.000 0.863 35 S CB 1.862 65.045 63.200 -0.029 0.000 1.121 35 S HN 0.655 nan 8.310 nan 0.000 0.479 36 W N 0.901 122.039 121.300 -0.271 0.000 2.656 36 W HA 0.704 5.364 4.660 0.001 0.000 0.327 36 W C -1.095 175.269 176.519 -0.259 0.000 1.041 36 W CA -0.543 56.680 57.345 -0.202 0.000 1.229 36 W CB 1.561 30.944 29.460 -0.128 0.000 1.397 36 W HN 0.400 nan 8.180 nan 0.000 0.479 37 V N 3.778 123.780 119.914 0.148 0.000 2.789 37 V HA 0.653 4.774 4.120 0.001 0.000 0.311 37 V C -0.251 176.010 176.094 0.278 0.000 1.073 37 V CA -1.337 61.076 62.300 0.189 0.000 0.921 37 V CB 1.895 33.858 31.823 0.233 0.000 1.009 37 V HN 0.608 nan 8.190 nan 0.000 0.426 38 R N 2.655 123.223 120.500 0.113 0.000 2.888 38 R HA 0.853 5.193 4.340 0.001 0.000 0.266 38 R C -1.218 175.068 176.300 -0.024 0.000 1.020 38 R CA -0.919 55.097 56.100 -0.140 0.000 0.963 38 R CB 2.411 32.330 30.300 -0.634 0.000 1.197 38 R HN 0.674 nan 8.270 nan 0.000 0.481 39 Q N 1.582 121.311 119.800 -0.118 0.000 2.275 39 Q HA 0.484 4.825 4.340 0.001 0.000 0.258 39 Q C -1.582 174.376 176.000 -0.070 0.000 0.960 39 Q CA -0.569 55.229 55.803 -0.007 0.000 0.801 39 Q CB 2.284 31.103 28.738 0.135 0.000 1.302 39 Q HN 0.860 nan 8.270 nan 0.000 0.433 40 A N 4.675 127.474 122.820 -0.035 0.000 2.386 40 A HA 0.553 4.873 4.320 0.001 0.000 0.248 40 A C -2.320 175.265 177.584 0.002 0.000 1.082 40 A CA -1.212 50.813 52.037 -0.020 0.000 0.789 40 A CB -0.104 18.900 19.000 0.007 0.000 1.025 40 A HN 0.603 nan 8.150 nan 0.000 0.490 41 P HA 0.196 nan 4.420 nan 0.000 0.260 41 P C 0.919 178.236 177.300 0.029 0.000 1.185 41 P CA 1.993 65.103 63.100 0.018 0.000 0.763 41 P CB 0.343 32.059 31.700 0.027 0.000 0.776 42 G N 2.063 110.880 108.800 0.028 0.000 2.168 42 G HA2 -0.265 3.695 3.960 0.001 0.000 0.257 42 G HA3 -0.265 3.695 3.960 0.001 0.000 0.257 42 G C 0.166 175.082 174.900 0.028 0.000 0.997 42 G CA 0.087 45.205 45.100 0.029 0.000 0.708 42 G HN 0.525 nan 8.290 nan 0.000 0.520 43 K N -0.539 119.878 120.400 0.028 0.000 2.346 43 K HA 0.644 4.965 4.320 0.001 0.000 0.238 43 K C 1.064 177.685 176.600 0.034 0.000 1.039 43 K CA -0.419 55.885 56.287 0.029 0.000 0.861 43 K CB 1.579 34.097 32.500 0.029 0.000 1.278 43 K HN 0.194 nan 8.250 nan 0.000 0.460 44 G N 0.381 109.203 108.800 0.036 0.000 2.489 44 G HA2 0.356 4.317 3.960 0.001 0.000 0.271 44 G HA3 0.356 4.317 3.960 0.001 0.000 0.271 44 G C -0.400 174.541 174.900 0.068 0.000 1.427 44 G CA -0.642 44.484 45.100 0.043 0.000 1.057 44 G HN 0.318 nan 8.290 nan 0.000 0.532 45 L N -0.357 120.918 121.223 0.086 0.000 2.325 45 L HA 0.501 4.842 4.340 0.001 0.000 0.279 45 L C 0.085 177.045 176.870 0.149 0.000 1.054 45 L CA -0.367 54.560 54.840 0.144 0.000 0.804 45 L CB 1.723 43.887 42.059 0.174 0.000 1.200 45 L HN 0.569 nan 8.230 nan 0.000 0.436 46 E N 1.787 122.085 120.200 0.164 0.000 2.246 46 E HA 0.165 4.516 4.350 0.001 0.000 0.266 46 E C -1.675 175.059 176.600 0.223 0.000 0.880 46 E CA -0.778 55.720 56.400 0.163 0.000 0.762 46 E CB 1.371 31.123 29.700 0.087 0.000 1.180 46 E HN 0.466 nan 8.360 nan 0.000 0.416 47 W N 6.271 127.610 121.300 0.065 0.000 2.266 47 W HA 0.241 4.902 4.660 0.001 0.000 0.317 47 W C -0.006 176.536 176.519 0.038 0.000 1.310 47 W CA -0.048 57.333 57.345 0.061 0.000 1.207 47 W CB 0.521 30.014 29.460 0.055 0.000 1.199 47 W HN 0.672 nan 8.180 nan 0.000 0.544 48 I N 4.102 124.428 120.570 -0.407 0.000 2.685 48 I HA 0.379 4.549 4.170 0.001 0.000 0.251 48 I C 1.416 177.100 176.117 -0.722 0.000 1.102 48 I CA 0.832 61.867 61.300 -0.443 0.000 1.442 48 I CB -0.439 37.335 38.000 -0.376 0.000 1.194 48 I HN 0.527 nan 8.210 nan 0.000 0.448 49 G N 0.519 108.540 108.800 -1.298 0.000 2.349 49 G HA2 0.432 4.393 3.960 0.001 0.000 0.294 49 G HA3 0.432 4.393 3.960 0.001 0.000 0.294 49 G C -1.908 172.434 174.900 -0.929 0.000 1.380 49 G CA -0.568 43.643 45.100 -1.483 0.000 0.811 49 G HN 0.225 nan 8.290 nan 0.000 0.519 50 E N -1.232 118.745 120.200 -0.372 0.000 2.429 50 E HA 0.818 5.168 4.350 0.001 0.000 0.276 50 E C -1.020 175.615 176.600 0.058 0.000 0.953 50 E CA -0.983 55.465 56.400 0.081 0.000 0.787 50 E CB 2.806 32.824 29.700 0.530 0.000 1.307 50 E HN 0.742 nan 8.360 nan 0.000 0.458 51 I N -0.253 120.358 120.570 0.069 0.000 3.600 51 I HA 0.371 4.541 4.170 0.001 0.000 0.302 51 I C -2.258 173.603 176.117 -0.427 0.000 1.175 51 I CA -2.510 58.712 61.300 -0.130 0.000 1.059 51 I CB 2.389 40.342 38.000 -0.079 0.000 1.359 51 I HN 0.353 nan 8.210 nan 0.000 0.468 52 P HA -0.032 nan 4.420 nan 0.000 0.214 52 P C 0.058 177.199 177.300 -0.265 0.000 1.162 52 P CA 1.227 64.093 63.100 -0.390 0.000 0.871 52 P CB -0.031 31.484 31.700 -0.308 0.000 0.783 53 D N -1.997 118.257 120.400 -0.243 0.000 2.328 53 D HA 0.037 4.678 4.640 0.001 0.000 0.221 53 D C -0.004 176.223 176.300 -0.122 0.000 1.072 53 D CA 0.116 54.030 54.000 -0.143 0.000 0.850 53 D CB -0.639 40.094 40.800 -0.111 0.000 0.922 53 D HN -0.097 nan 8.370 nan 0.000 0.516 54 S N -1.187 114.411 115.700 -0.169 0.000 3.490 54 S HA -0.265 4.205 4.470 0.001 0.000 0.301 54 S C 1.331 175.877 174.600 -0.090 0.000 1.233 54 S CA 0.905 59.036 58.200 -0.114 0.000 0.914 54 S CB -2.593 60.586 63.200 -0.036 0.000 1.047 54 S HN 0.635 nan 8.310 nan 0.000 0.602 55 S N -0.219 115.411 115.700 -0.117 0.000 2.425 55 S HA 0.121 4.591 4.470 0.001 0.000 0.225 55 S C 0.679 175.248 174.600 -0.053 0.000 1.024 55 S CA 0.822 58.982 58.200 -0.067 0.000 0.951 55 S CB 0.114 63.278 63.200 -0.061 0.000 0.796 55 S HN 0.496 nan 8.310 nan 0.000 0.498 56 T N 2.502 116.988 114.554 -0.113 0.000 2.786 56 T HA 0.679 5.030 4.350 0.001 0.000 0.283 56 T C -0.783 173.868 174.700 -0.082 0.000 0.992 56 T CA -0.439 61.629 62.100 -0.053 0.000 0.954 56 T CB 1.142 70.005 68.868 -0.008 0.000 0.934 56 T HN 0.277 nan 8.240 nan 0.000 0.440 57 I N 3.837 124.403 120.570 -0.008 0.000 2.478 57 I HA 0.390 4.561 4.170 0.001 0.000 0.287 57 I C -0.478 175.596 176.117 -0.072 0.000 1.042 57 I CA -0.948 60.301 61.300 -0.086 0.000 1.067 57 I CB 1.713 39.650 38.000 -0.105 0.000 1.233 57 I HN 0.436 nan 8.210 nan 0.000 0.431 58 N N 5.281 123.944 118.700 -0.061 0.000 2.417 58 N HA 0.589 5.330 4.740 0.001 0.000 0.300 58 N C -1.386 174.017 175.510 -0.180 0.000 1.102 58 N CA -0.481 52.622 53.050 0.088 0.000 0.886 58 N CB 2.341 41.053 38.487 0.375 0.000 1.203 58 N HN 0.368 nan 8.380 nan 0.000 0.496 59 Y N -0.692 119.732 120.300 0.207 0.000 2.609 59 Y HA 0.256 4.806 4.550 0.001 0.000 0.342 59 Y C 0.534 176.583 175.900 0.248 0.000 1.058 59 Y CA -0.759 57.386 58.100 0.074 0.000 1.055 59 Y CB 1.349 39.843 38.460 0.058 0.000 1.292 59 Y HN 0.255 nan 8.280 nan 0.000 0.476 60 T N 4.573 119.345 114.554 0.363 0.000 2.867 60 T HA 0.034 4.385 4.350 0.001 0.000 0.297 60 T C -1.754 173.091 174.700 0.241 0.000 0.989 60 T CA -0.702 61.595 62.100 0.329 0.000 1.159 60 T CB 0.597 69.609 68.868 0.241 0.000 0.928 60 T HN 0.417 nan 8.240 nan 0.000 0.538 61 P HA -0.172 nan 4.420 nan 0.000 0.215 61 P C 1.799 179.165 177.300 0.109 0.000 1.157 61 P CA 1.186 64.375 63.100 0.148 0.000 0.874 61 P CB -0.050 31.724 31.700 0.122 0.000 0.790 62 S N -1.700 114.065 115.700 0.108 0.000 2.469 62 S HA -0.099 4.371 4.470 0.001 0.000 0.238 62 S C 1.545 176.209 174.600 0.106 0.000 0.998 62 S CA 1.065 59.321 58.200 0.093 0.000 0.957 62 S CB -1.037 62.218 63.200 0.091 0.000 0.764 62 S HN -0.039 nan 8.310 nan 0.000 0.514 63 L N 0.809 122.107 121.223 0.124 0.000 2.616 63 L HA 0.438 4.778 4.340 0.001 0.000 0.229 63 L C 2.139 179.084 176.870 0.125 0.000 1.110 63 L CA 0.487 55.440 54.840 0.188 0.000 0.884 63 L CB -0.495 41.629 42.059 0.108 0.000 1.115 63 L HN 0.260 nan 8.230 nan 0.000 0.481 64 K N -0.000 120.386 120.400 -0.023 0.000 2.147 64 K HA -0.179 4.142 4.320 0.001 0.000 0.205 64 K C 0.761 177.232 176.600 -0.216 0.000 1.049 64 K CA 1.427 57.546 56.287 -0.280 0.000 0.936 64 K CB 0.204 32.601 32.500 -0.172 0.000 0.722 64 K HN 0.185 nan 8.250 nan 0.000 0.446 65 D N -0.207 120.143 120.400 -0.084 0.000 2.349 65 D HA 0.005 4.646 4.640 0.001 0.000 0.224 65 D C 1.033 177.274 176.300 -0.099 0.000 1.029 65 D CA 0.619 54.571 54.000 -0.080 0.000 0.879 65 D CB 0.481 41.257 40.800 -0.041 0.000 0.906 65 D HN 0.139 nan 8.370 nan 0.000 0.528 66 K N -0.919 119.421 120.400 -0.100 0.000 2.436 66 K HA 0.141 4.461 4.320 0.001 0.000 0.198 66 K C -0.119 176.213 176.600 -0.447 0.000 1.174 66 K CA 0.125 56.249 56.287 -0.271 0.000 0.951 66 K CB 1.092 33.388 32.500 -0.340 0.000 1.040 66 K HN 0.030 nan 8.250 nan 0.000 0.536 67 F N 1.213 121.065 119.950 -0.163 0.000 2.469 67 F HA 0.454 4.982 4.527 0.001 0.000 0.332 67 F C 0.023 175.726 175.800 -0.162 0.000 1.103 67 F CA -0.849 57.067 58.000 -0.139 0.000 0.979 67 F CB 1.340 40.302 39.000 -0.063 0.000 1.137 67 F HN -0.246 nan 8.300 nan 0.000 0.463 68 I N 4.738 125.368 120.570 0.101 0.000 2.439 68 I HA 0.356 4.527 4.170 0.001 0.000 0.283 68 I C -0.730 175.521 176.117 0.224 0.000 1.023 68 I CA -0.287 61.104 61.300 0.152 0.000 1.100 68 I CB 1.369 39.392 38.000 0.039 0.000 1.238 68 I HN 0.432 nan 8.210 nan 0.000 0.445 69 I N 5.906 126.697 120.570 0.368 0.000 2.396 69 I HA 0.443 4.614 4.170 0.001 0.000 0.292 69 I C 0.303 176.552 176.117 0.221 0.000 0.999 69 I CA 0.198 61.652 61.300 0.256 0.000 1.310 69 I CB 1.455 39.569 38.000 0.189 0.000 1.404 69 I HN 0.662 nan 8.210 nan 0.000 0.496 70 S N 6.271 122.130 115.700 0.264 0.000 2.688 70 S HA 0.795 5.266 4.470 0.001 0.000 0.275 70 S C -0.932 173.887 174.600 0.365 0.000 1.175 70 S CA -1.003 57.344 58.200 0.246 0.000 0.818 70 S CB 2.706 66.018 63.200 0.186 0.000 1.157 70 S HN 0.770 nan 8.310 nan 0.000 0.482 71 R N 0.435 121.142 120.500 0.345 0.000 2.664 71 R HA 0.445 4.786 4.340 0.001 0.000 0.266 71 R C -2.646 173.868 176.300 0.356 0.000 1.046 71 R CA -0.388 55.950 56.100 0.397 0.000 0.885 71 R CB 1.680 32.171 30.300 0.319 0.000 1.254 71 R HN 0.784 nan 8.270 nan 0.000 0.465 72 D N 2.045 122.671 120.400 0.377 0.000 2.505 72 D HA 0.256 4.896 4.640 0.001 0.000 0.250 72 D C -0.334 176.091 176.300 0.208 0.000 1.164 72 D CA -0.431 53.728 54.000 0.265 0.000 0.870 72 D CB 1.456 42.436 40.800 0.301 0.000 1.160 72 D HN 0.509 nan 8.370 nan 0.000 0.549 73 N N 2.161 120.993 118.700 0.220 0.000 2.270 73 N HA -0.054 4.687 4.740 0.001 0.000 0.181 73 N C 1.618 177.201 175.510 0.121 0.000 1.016 73 N CA 0.889 54.093 53.050 0.256 0.000 0.870 73 N CB 0.015 38.607 38.487 0.176 0.000 0.979 73 N HN 0.526 nan 8.380 nan 0.000 0.431 74 A N 1.031 123.894 122.820 0.071 0.000 1.930 74 A HA -0.073 4.248 4.320 0.001 0.000 0.217 74 A C 1.877 179.460 177.584 -0.002 0.000 1.175 74 A CA 1.239 53.294 52.037 0.030 0.000 0.627 74 A CB -0.176 18.841 19.000 0.027 0.000 0.815 74 A HN 0.201 nan 8.150 nan 0.000 0.443 75 K N -0.441 119.956 120.400 -0.004 0.000 2.444 75 K HA 0.050 4.371 4.320 0.001 0.000 0.193 75 K C -0.335 176.151 176.600 -0.190 0.000 1.024 75 K CA 0.127 56.384 56.287 -0.050 0.000 1.077 75 K CB 0.112 32.627 32.500 0.025 0.000 0.833 75 K HN 0.407 nan 8.250 nan 0.000 0.517 76 N N 1.821 120.358 118.700 -0.272 0.000 2.716 76 N HA -0.136 4.604 4.740 0.001 0.000 0.250 76 N C -1.091 173.745 175.510 -1.123 0.000 1.033 76 N CA 1.270 53.899 53.050 -0.702 0.000 0.727 76 N CB -1.292 36.923 38.487 -0.455 0.000 0.950 76 N HN 0.151 nan 8.380 nan 0.000 0.541 77 T N 0.417 114.420 114.554 -0.917 0.000 2.893 77 T HA 0.621 4.972 4.350 0.001 0.000 0.293 77 T C -0.192 174.108 174.700 -0.666 0.000 1.027 77 T CA -0.649 60.981 62.100 -0.784 0.000 0.988 77 T CB 2.560 71.072 68.868 -0.595 0.000 1.043 77 T HN 0.190 nan 8.240 nan 0.000 0.461 78 L N 2.952 123.863 121.223 -0.520 0.000 2.346 78 L HA 0.747 5.088 4.340 0.001 0.000 0.276 78 L C -1.860 174.940 176.870 -0.117 0.000 1.006 78 L CA -0.493 54.282 54.840 -0.107 0.000 0.817 78 L CB 0.909 43.014 42.059 0.076 0.000 1.272 78 L HN 0.635 nan 8.230 nan 0.000 0.421 79 Y N 4.534 125.093 120.300 0.431 0.000 2.524 79 Y HA 0.712 5.263 4.550 0.001 0.000 0.344 79 Y C -0.898 175.104 175.900 0.170 0.000 1.012 79 Y CA -0.891 57.386 58.100 0.294 0.000 1.068 79 Y CB 2.008 40.541 38.460 0.121 0.000 1.249 79 Y HN 0.526 nan 8.280 nan 0.000 0.468 80 L N 2.852 124.005 121.223 -0.116 0.000 2.457 80 L HA 0.499 4.840 4.340 0.001 0.000 0.266 80 L C -1.031 175.687 176.870 -0.253 0.000 0.979 80 L CA -0.521 54.052 54.840 -0.446 0.000 0.857 80 L CB 1.334 42.566 42.059 -1.377 0.000 1.213 80 L HN 0.680 nan 8.230 nan 0.000 0.418 81 Q N 3.153 122.887 119.800 -0.111 0.000 2.230 81 Q HA 0.832 5.173 4.340 0.001 0.000 0.248 81 Q C -1.548 174.336 176.000 -0.194 0.000 0.915 81 Q CA -0.158 55.565 55.803 -0.134 0.000 0.900 81 Q CB 1.840 30.525 28.738 -0.089 0.000 1.229 81 Q HN 0.603 nan 8.270 nan 0.000 0.439 82 V N 3.129 122.977 119.914 -0.110 0.000 3.155 82 V HA 0.504 4.625 4.120 0.001 0.000 0.272 82 V C -1.822 174.250 176.094 -0.036 0.000 1.639 82 V CA -0.767 61.474 62.300 -0.098 0.000 1.006 82 V CB 2.270 34.027 31.823 -0.110 0.000 1.244 82 V HN 0.891 nan 8.190 nan 0.000 0.458 83 R N 1.792 122.291 120.500 -0.002 0.000 2.837 83 R HA 0.515 4.856 4.340 0.001 0.000 0.271 83 R C 1.208 177.538 176.300 0.051 0.000 0.993 83 R CA 0.267 56.380 56.100 0.023 0.000 0.931 83 R CB 2.140 32.456 30.300 0.026 0.000 1.206 83 R HN 0.911 nan 8.270 nan 0.000 0.474 84 S N 1.031 116.761 115.700 0.050 0.000 2.408 84 S HA -0.281 4.190 4.470 0.001 0.000 0.241 84 S C 1.367 176.012 174.600 0.075 0.000 1.080 84 S CA 2.533 60.770 58.200 0.063 0.000 1.109 84 S CB -0.234 62.996 63.200 0.050 0.000 0.966 84 S HN 0.714 nan 8.310 nan 0.000 0.449 85 E N -0.231 120.013 120.200 0.073 0.000 2.333 85 E HA -0.162 4.188 4.350 0.001 0.000 0.198 85 E C 0.734 177.404 176.600 0.117 0.000 1.007 85 E CA 1.392 57.842 56.400 0.084 0.000 0.845 85 E CB -0.383 29.365 29.700 0.080 0.000 0.766 85 E HN 0.580 nan 8.360 nan 0.000 0.507 86 D N 1.220 121.708 120.400 0.147 0.000 2.340 86 D HA 0.002 4.643 4.640 0.001 0.000 0.220 86 D C -0.077 176.374 176.300 0.252 0.000 1.039 86 D CA 0.357 54.503 54.000 0.244 0.000 0.866 86 D CB 0.211 41.156 40.800 0.241 0.000 0.913 86 D HN 0.024 nan 8.370 nan 0.000 0.523 87 T N 1.667 116.313 114.554 0.154 0.000 2.761 87 T HA 0.419 4.769 4.350 0.001 0.000 0.287 87 T C 0.185 174.932 174.700 0.079 0.000 0.931 87 T CA 0.017 62.195 62.100 0.130 0.000 1.164 87 T CB 0.495 69.420 68.868 0.095 0.000 0.876 87 T HN 0.129 nan 8.240 nan 0.000 0.534 88 A N 3.538 126.405 122.820 0.078 0.000 2.586 88 A HA 0.693 5.014 4.320 0.001 0.000 0.290 88 A C -1.543 175.961 177.584 -0.134 0.000 1.086 88 A CA -0.897 51.063 52.037 -0.129 0.000 0.665 88 A CB 0.915 19.676 19.000 -0.398 0.000 1.279 88 A HN 0.631 nan 8.150 nan 0.000 0.423 89 L N 0.810 121.896 121.223 -0.229 0.000 2.290 89 L HA 0.611 4.952 4.340 0.001 0.000 0.284 89 L C -1.508 175.095 176.870 -0.445 0.000 1.078 89 L CA 0.146 54.830 54.840 -0.260 0.000 0.815 89 L CB 0.048 41.914 42.059 -0.322 0.000 1.162 89 L HN 0.508 nan 8.230 nan 0.000 0.435 90 Y N 5.116 125.311 120.300 -0.175 0.000 2.369 90 Y HA 0.425 4.975 4.550 0.001 0.000 0.337 90 Y C -0.759 175.167 175.900 0.045 0.000 0.961 90 Y CA -0.265 57.833 58.100 -0.003 0.000 1.186 90 Y CB 0.726 39.227 38.460 0.069 0.000 1.139 90 Y HN 0.440 nan 8.280 nan 0.000 0.494 91 Y N 2.078 122.590 120.300 0.353 0.000 2.310 91 Y HA 0.457 5.007 4.550 0.001 0.000 0.326 91 Y C 0.612 176.556 175.900 0.073 0.000 1.151 91 Y CA -1.348 56.897 58.100 0.241 0.000 1.195 91 Y CB 0.852 39.489 38.460 0.296 0.000 1.210 91 Y HN 0.660 nan 8.280 nan 0.000 0.483 92 c N 0.785 119.315 118.600 -0.118 0.000 2.365 92 c HA 1.003 5.574 4.570 0.001 0.000 0.349 92 c C -0.025 173.761 174.090 -0.506 0.000 1.191 92 c CA -0.815 55.081 56.329 -0.720 0.000 2.114 92 c CB 0.189 41.976 42.510 -1.205 0.000 2.367 92 c HN 1.013 nan 8.230 nan 0.000 0.530 93 A N 2.843 125.292 122.820 -0.618 0.000 2.475 93 A HA 0.821 5.142 4.320 0.001 0.000 0.301 93 A C -0.639 176.741 177.584 -0.338 0.000 1.059 93 A CA -0.605 51.054 52.037 -0.629 0.000 0.710 93 A CB 1.219 19.487 19.000 -1.220 0.000 1.288 93 A HN 1.014 nan 8.150 nan 0.000 0.408 94 R N 2.028 122.404 120.500 -0.205 0.000 2.229 94 R HA 0.274 4.615 4.340 0.001 0.000 0.328 94 R C -0.785 175.490 176.300 -0.042 0.000 1.009 94 R CA -0.032 55.999 56.100 -0.115 0.000 0.864 94 R CB 0.363 30.525 30.300 -0.231 0.000 1.085 94 R HN 0.843 nan 8.270 nan 0.000 0.453 95 E N 2.004 122.238 120.200 0.057 0.000 2.246 95 E HA -0.176 4.175 4.350 0.001 0.000 0.173 95 E C -0.422 176.227 176.600 0.083 0.000 1.532 95 E CA 1.314 57.793 56.400 0.131 0.000 0.672 95 E CB -1.049 28.812 29.700 0.268 0.000 1.078 95 E HN 0.832 nan 8.360 nan 0.000 0.338 96 T N -2.332 112.240 114.554 0.031 0.000 2.932 96 T HA 0.354 4.705 4.350 0.001 0.000 0.312 96 T C 1.316 176.036 174.700 0.033 0.000 1.071 96 T CA 0.103 62.232 62.100 0.048 0.000 1.128 96 T CB 1.655 70.546 68.868 0.039 0.000 0.984 96 T HN 0.809 nan 8.240 nan 0.000 0.549 97 G N 0.977 109.811 108.800 0.057 0.000 2.198 97 G HA2 -0.148 3.812 3.960 0.001 0.000 0.257 97 G HA3 -0.148 3.812 3.960 0.001 0.000 0.257 97 G C 0.128 175.019 174.900 -0.015 0.000 1.042 97 G CA 0.281 45.384 45.100 0.005 0.000 0.791 97 G HN 1.169 nan 8.290 nan 0.000 0.502 98 T N -2.036 112.522 114.554 0.007 0.000 2.812 98 T HA 0.556 4.907 4.350 0.001 0.000 0.294 98 T C 1.612 176.260 174.700 -0.087 0.000 1.159 98 T CA 0.219 62.303 62.100 -0.026 0.000 1.008 98 T CB 0.878 69.779 68.868 0.056 0.000 1.289 98 T HN 0.547 nan 8.240 nan 0.000 0.514 99 R N 0.331 120.676 120.500 -0.258 0.000 2.241 99 R HA 0.031 4.372 4.340 0.001 0.000 0.224 99 R C 0.746 176.832 176.300 -0.356 0.000 1.101 99 R CA 1.809 57.695 56.100 -0.357 0.000 0.995 99 R CB -0.535 29.474 30.300 -0.485 0.000 0.870 99 R HN 0.428 nan 8.270 nan 0.000 0.463 100 F N 1.433 121.387 119.950 0.007 0.000 2.797 100 F HA 0.175 4.702 4.527 0.001 0.000 0.302 100 F C 0.595 176.370 175.800 -0.041 0.000 1.130 100 F CA -1.032 56.942 58.000 -0.044 0.000 1.387 100 F CB -0.350 38.639 39.000 -0.017 0.000 1.107 100 F HN 0.004 nan 8.300 nan 0.000 0.577 101 D N 1.009 121.493 120.400 0.139 0.000 2.502 101 D HA -0.130 4.511 4.640 0.001 0.000 0.249 101 D C -1.152 175.300 176.300 0.252 0.000 1.188 101 D CA 0.953 55.055 54.000 0.171 0.000 0.890 101 D CB 0.214 41.110 40.800 0.161 0.000 1.140 101 D HN 0.239 nan 8.370 nan 0.000 0.505 102 Y N 3.740 124.092 120.300 0.087 0.000 2.442 102 Y HA 0.344 4.895 4.550 0.001 0.000 0.330 102 Y C -1.896 174.089 175.900 0.143 0.000 1.100 102 Y CA -1.010 57.160 58.100 0.116 0.000 1.034 102 Y CB 0.787 39.216 38.460 -0.052 0.000 1.285 102 Y HN 0.256 nan 8.280 nan 0.000 0.440 103 W N 4.256 125.068 121.300 -0.812 0.000 2.627 103 W HA 0.725 5.385 4.660 0.001 0.000 0.339 103 W C 0.437 176.573 176.519 -0.638 0.000 1.058 103 W CA -0.778 56.237 57.345 -0.551 0.000 1.223 103 W CB 1.775 30.962 29.460 -0.454 0.000 1.389 103 W HN 0.842 nan 8.180 nan 0.000 0.541 104 G N 1.361 110.141 108.800 -0.034 0.000 2.616 104 G HA2 0.185 4.146 3.960 0.001 0.000 0.268 104 G HA3 0.185 4.146 3.960 0.001 0.000 0.268 104 G C 0.738 175.766 174.900 0.213 0.000 1.213 104 G CA -0.357 44.783 45.100 0.066 0.000 0.926 104 G HN 0.531 nan 8.290 nan 0.000 0.523 105 Q N -0.344 119.568 119.800 0.188 0.000 2.230 105 Q HA 0.213 4.554 4.340 0.001 0.000 0.202 105 Q C 0.927 177.073 176.000 0.243 0.000 0.963 105 Q CA 1.147 57.073 55.803 0.205 0.000 0.866 105 Q CB -0.330 28.484 28.738 0.126 0.000 0.931 105 Q HN 1.823 nan 8.270 nan 0.000 0.452 106 G N 0.910 109.822 108.800 0.187 0.000 2.650 106 G HA2 -0.066 3.895 3.960 0.001 0.000 0.686 106 G HA3 -0.066 3.895 3.960 0.001 0.000 0.686 106 G C -0.536 174.383 174.900 0.031 0.000 1.205 106 G CA -0.353 44.748 45.100 0.001 0.000 0.781 106 G HN 0.560 nan 8.290 nan 0.000 0.648 107 T N -1.314 113.274 114.554 0.056 0.000 2.887 107 T HA 0.774 5.124 4.350 0.001 0.000 0.288 107 T C -0.088 174.649 174.700 0.062 0.000 1.021 107 T CA -0.308 61.824 62.100 0.053 0.000 1.000 107 T CB 2.210 71.124 68.868 0.076 0.000 1.034 107 T HN 0.928 nan 8.240 nan 0.000 0.467 108 T N 3.098 117.665 114.554 0.021 0.000 2.744 108 T HA 0.517 4.868 4.350 0.001 0.000 0.291 108 T C -0.508 174.217 174.700 0.041 0.000 0.957 108 T CA -0.554 61.560 62.100 0.024 0.000 1.002 108 T CB 0.570 69.415 68.868 -0.037 0.000 0.919 108 T HN 0.599 nan 8.240 nan 0.000 0.468 109 L N 3.925 125.224 121.223 0.127 0.000 2.307 109 L HA 0.632 4.972 4.340 0.001 0.000 0.284 109 L C -0.277 176.641 176.870 0.081 0.000 1.023 109 L CA 0.075 54.964 54.840 0.081 0.000 0.810 109 L CB 1.689 43.792 42.059 0.075 0.000 1.231 109 L HN 0.538 nan 8.230 nan 0.000 0.423 110 T N 4.267 118.833 114.554 0.019 0.000 2.807 110 T HA 0.534 4.884 4.350 0.001 0.000 0.279 110 T C -0.846 173.885 174.700 0.052 0.000 0.993 110 T CA -0.381 61.733 62.100 0.023 0.000 0.970 110 T CB 1.563 70.388 68.868 -0.073 0.000 0.950 110 T HN 0.323 nan 8.240 nan 0.000 0.441 111 V N 3.225 123.188 119.914 0.082 0.000 2.333 111 V HA 0.723 4.844 4.120 0.001 0.000 0.274 111 V C 0.121 176.281 176.094 0.109 0.000 1.028 111 V CA -0.289 62.056 62.300 0.076 0.000 0.851 111 V CB 0.993 32.853 31.823 0.062 0.000 1.000 111 V HN 0.908 nan 8.190 nan 0.000 0.456 112 S N 2.615 118.387 115.700 0.120 0.000 2.543 112 S HA 0.378 4.848 4.470 0.001 0.000 0.274 112 S C 0.564 175.226 174.600 0.102 0.000 1.149 112 S CA -0.384 57.907 58.200 0.151 0.000 0.866 112 S CB 2.330 65.737 63.200 0.346 0.000 1.111 112 S HN 0.588 nan 8.310 nan 0.000 0.457 113 S N 1.474 117.205 115.700 0.051 0.000 2.548 113 S HA 0.346 4.817 4.470 0.001 0.000 0.215 113 S C 0.874 175.483 174.600 0.015 0.000 0.976 113 S CA 0.299 58.515 58.200 0.027 0.000 0.908 113 S CB -0.014 63.186 63.200 0.000 0.000 0.781 113 S HN 0.867 nan 8.310 nan 0.000 0.519 114 A N 1.594 124.409 122.820 -0.008 0.000 2.366 114 A HA 0.448 4.768 4.320 0.001 0.000 0.250 114 A C 0.436 178.065 177.584 0.076 0.000 1.099 114 A CA 0.056 52.040 52.037 -0.088 0.000 0.794 114 A CB 0.001 18.714 19.000 -0.478 0.000 1.056 114 A HN 0.245 nan 8.150 nan 0.000 0.499 115 T N 1.585 116.186 114.554 0.078 0.000 2.799 115 T HA 0.397 4.747 4.350 0.001 0.000 0.286 115 T C 0.284 175.183 174.700 0.332 0.000 0.973 115 T CA 0.011 62.217 62.100 0.176 0.000 1.035 115 T CB 0.620 69.571 68.868 0.139 0.000 0.932 115 T HN 0.640 nan 8.240 nan 0.000 0.469 116 T N 4.229 118.980 114.554 0.329 0.000 2.908 116 T HA 0.209 4.560 4.350 0.001 0.000 0.301 116 T C 0.279 175.192 174.700 0.356 0.000 1.019 116 T CA 0.329 62.651 62.100 0.371 0.000 1.152 116 T CB 0.122 69.128 68.868 0.231 0.000 0.966 116 T HN 0.582 nan 8.240 nan 0.000 0.540 117 T N 2.743 117.563 114.554 0.443 0.000 2.928 117 T HA 0.607 4.958 4.350 0.001 0.000 0.296 117 T C 0.022 174.870 174.700 0.247 0.000 1.000 117 T CA -0.708 61.587 62.100 0.326 0.000 0.989 117 T CB 1.529 70.624 68.868 0.379 0.000 1.005 117 T HN 0.749 nan 8.240 nan 0.000 0.442 118 A N 4.897 127.812 122.820 0.158 0.000 2.407 118 A HA 0.666 4.987 4.320 0.001 0.000 0.248 118 A C -2.156 175.425 177.584 -0.006 0.000 1.082 118 A CA -1.189 50.893 52.037 0.074 0.000 0.785 118 A CB -0.264 18.783 19.000 0.079 0.000 1.020 118 A HN 0.543 nan 8.150 nan 0.000 0.489 119 P HA 0.269 nan 4.420 nan 0.000 0.276 119 P C -0.585 176.663 177.300 -0.086 0.000 1.244 119 P CA -0.242 62.838 63.100 -0.033 0.000 0.801 119 P CB 1.088 32.717 31.700 -0.119 0.000 1.006 120 S N 0.287 115.918 115.700 -0.115 0.000 2.489 120 S HA 0.461 4.932 4.470 0.001 0.000 0.291 120 S C -0.182 174.133 174.600 -0.476 0.000 1.151 120 S CA -0.598 57.423 58.200 -0.299 0.000 1.082 120 S CB 0.927 63.972 63.200 -0.259 0.000 1.019 120 S HN 0.206 nan 8.310 nan 0.000 0.492 121 V N 3.900 123.444 119.914 -0.618 0.000 2.495 121 V HA 0.536 4.657 4.120 0.001 0.000 0.298 121 V C -1.493 174.210 176.094 -0.651 0.000 1.031 121 V CA -0.641 61.360 62.300 -0.499 0.000 0.871 121 V CB 1.059 32.722 31.823 -0.268 0.000 0.988 121 V HN 0.814 nan 8.190 nan 0.000 0.432 122 Y N 4.870 125.174 120.300 0.008 0.000 2.477 122 Y HA 0.609 5.160 4.550 0.001 0.000 0.347 122 Y C -2.406 173.511 175.900 0.030 0.000 0.981 122 Y CA -3.043 55.068 58.100 0.019 0.000 1.033 122 Y CB 2.234 40.708 38.460 0.022 0.000 1.245 122 Y HN 0.406 nan 8.280 nan 0.000 0.455 123 P HA 0.192 nan 4.420 nan 0.000 0.278 123 P C -1.048 176.328 177.300 0.126 0.000 1.238 123 P CA -0.292 62.894 63.100 0.143 0.000 0.794 123 P CB 1.350 33.133 31.700 0.138 0.000 0.955 124 L N 3.808 125.090 121.223 0.099 0.000 2.277 124 L HA 0.340 4.680 4.340 0.001 0.000 0.284 124 L C -0.084 176.789 176.870 0.005 0.000 1.028 124 L CA -0.436 54.439 54.840 0.058 0.000 0.835 124 L CB 0.989 43.081 42.059 0.055 0.000 1.215 124 L HN 0.129 nan 8.230 nan 0.000 0.425 125 V N 4.708 124.635 119.914 0.023 0.000 2.604 125 V HA 0.594 4.715 4.120 0.001 0.000 0.305 125 V C -1.455 174.659 176.094 0.034 0.000 1.043 125 V CA -1.277 61.035 62.300 0.020 0.000 0.888 125 V CB 1.654 33.555 31.823 0.129 0.000 0.995 125 V HN 0.687 nan 8.190 nan 0.000 0.429 133 G N 1.424 110.240 108.800 0.027 0.000 2.971 133 G HA2 0.620 4.581 3.960 0.001 0.000 0.235 133 G HA3 0.620 4.581 3.960 0.001 0.000 0.235 133 G C 1.100 176.013 174.900 0.022 0.000 1.351 133 G CA 0.040 45.152 45.100 0.020 0.000 1.039 133 G HN 0.648 nan 8.290 nan 0.000 0.563 134 S N -1.085 114.624 115.700 0.015 0.000 2.399 134 S HA -0.008 4.462 4.470 0.001 0.000 0.231 134 S C 1.268 175.879 174.600 0.017 0.000 1.022 134 S CA 1.397 59.606 58.200 0.015 0.000 0.983 134 S CB -0.536 62.669 63.200 0.008 0.000 0.803 134 S HN 1.278 nan 8.310 nan 0.000 0.480 135 S N -0.285 115.420 115.700 0.010 0.000 2.600 135 S HA 0.784 5.255 4.470 0.001 0.000 0.300 135 S C -0.915 173.686 174.600 0.001 0.000 1.087 135 S CA -0.637 57.564 58.200 0.001 0.000 0.965 135 S CB 1.859 65.047 63.200 -0.020 0.000 1.089 135 S HN 0.596 nan 8.310 nan 0.000 0.496 136 V N 1.208 121.114 119.914 -0.012 0.000 2.735 136 V HA 0.721 4.842 4.120 0.001 0.000 0.310 136 V C -0.966 175.046 176.094 -0.138 0.000 1.061 136 V CA -0.193 62.084 62.300 -0.038 0.000 0.913 136 V CB 2.225 34.071 31.823 0.039 0.000 1.005 136 V HN 1.124 nan 8.190 nan 0.000 0.428 137 T N 8.044 122.503 114.554 -0.159 0.000 2.758 137 T HA 0.673 5.024 4.350 0.001 0.000 0.285 137 T C -0.410 174.124 174.700 -0.276 0.000 0.981 137 T CA -0.124 61.849 62.100 -0.211 0.000 0.965 137 T CB 0.841 69.624 68.868 -0.142 0.000 0.927 137 T HN 0.545 nan 8.240 nan 0.000 0.448 138 L N 1.779 122.772 121.223 -0.383 0.000 2.271 138 L HA 1.007 5.348 4.340 0.001 0.000 0.265 138 L C 0.667 177.378 176.870 -0.264 0.000 1.013 138 L CA -0.967 53.640 54.840 -0.388 0.000 0.820 138 L CB 1.975 43.676 42.059 -0.597 0.000 1.352 138 L HN 0.802 nan 8.230 nan 0.000 0.443 139 G N -1.033 107.744 108.800 -0.038 0.000 2.559 139 G HA2 0.559 4.520 3.960 0.001 0.000 0.291 139 G HA3 0.559 4.520 3.960 0.001 0.000 0.291 139 G C -2.101 173.005 174.900 0.344 0.000 1.424 139 G CA -0.450 44.783 45.100 0.223 0.000 0.786 139 G HN 0.638 nan 8.290 nan 0.000 0.485 140 c N -0.552 118.248 118.600 0.332 0.000 2.634 140 c HA 0.761 5.331 4.570 0.001 0.000 0.313 140 c C -0.431 173.725 174.090 0.110 0.000 1.198 140 c CA -0.708 55.703 56.329 0.137 0.000 1.605 140 c CB 1.055 43.550 42.510 -0.025 0.000 2.196 140 c HN 0.796 nan 8.230 nan 0.000 0.486 141 L N 3.075 124.360 121.223 0.105 0.000 2.265 141 L HA 0.702 5.043 4.340 0.001 0.000 0.289 141 L C -0.619 176.298 176.870 0.079 0.000 1.033 141 L CA 0.165 55.078 54.840 0.122 0.000 0.814 141 L CB 0.919 43.084 42.059 0.176 0.000 1.203 141 L HN 0.569 nan 8.230 nan 0.000 0.423 142 V N 5.755 125.719 119.914 0.085 0.000 2.370 142 V HA 0.556 4.676 4.120 0.001 0.000 0.283 142 V C 0.071 176.295 176.094 0.217 0.000 1.023 142 V CA -0.658 61.684 62.300 0.072 0.000 0.857 142 V CB 1.127 32.959 31.823 0.016 0.000 0.985 142 V HN 0.715 nan 8.190 nan 0.000 0.443 143 K N 2.306 122.819 120.400 0.188 0.000 2.477 143 K HA 0.635 4.956 4.320 0.001 0.000 0.255 143 K C 0.671 177.368 176.600 0.162 0.000 0.952 143 K CA -0.216 56.183 56.287 0.186 0.000 0.826 143 K CB 2.118 34.715 32.500 0.162 0.000 1.331 143 K HN 0.886 nan 8.250 nan 0.000 0.437 144 G N 1.512 110.362 108.800 0.084 0.000 2.143 144 G HA2 -0.275 3.686 3.960 0.001 0.000 0.248 144 G HA3 -0.275 3.686 3.960 0.001 0.000 0.248 144 G C -0.443 174.527 174.900 0.116 0.000 0.991 144 G CA 0.992 46.089 45.100 -0.006 0.000 0.689 144 G HN 0.580 nan 8.290 nan 0.000 0.522 145 Y N -1.676 118.722 120.300 0.164 0.000 2.403 145 Y HA 0.854 5.405 4.550 0.001 0.000 0.323 145 Y C -0.340 175.821 175.900 0.434 0.000 1.226 145 Y CA -2.775 55.378 58.100 0.089 0.000 1.235 145 Y CB 1.244 39.493 38.460 -0.352 0.000 1.248 145 Y HN 0.415 nan 8.280 nan 0.000 0.489 146 F N 3.513 123.698 119.950 0.391 0.000 2.672 146 F HA 0.567 5.095 4.527 0.001 0.000 0.311 146 F C -2.931 173.165 175.800 0.494 0.000 1.113 146 F CA -2.308 55.946 58.000 0.422 0.000 0.996 146 F CB 2.127 41.257 39.000 0.217 0.000 1.286 146 F HN 0.443 nan 8.300 nan 0.000 0.441 147 P HA 0.210 nan 4.420 nan 0.000 0.312 147 P C -0.954 176.335 177.300 -0.018 0.000 1.308 147 P CA -0.166 62.468 63.100 -0.778 0.000 0.743 147 P CB 0.907 32.147 31.700 -0.767 0.000 1.364 148 E N 0.091 120.138 120.200 -0.255 0.000 2.392 148 E HA 0.225 4.575 4.350 0.001 0.000 0.259 148 E C -1.791 174.752 176.600 -0.095 0.000 1.108 148 E CA -1.241 55.074 56.400 -0.141 0.000 0.916 148 E CB -0.221 29.244 29.700 -0.392 0.000 0.989 148 E HN 0.444 nan 8.360 nan 0.000 0.432 149 P HA 0.338 nan 4.420 nan 0.000 0.307 149 P C -1.047 176.228 177.300 -0.041 0.000 1.307 149 P CA -0.578 62.502 63.100 -0.033 0.000 0.814 149 P CB 1.105 32.770 31.700 -0.057 0.000 1.311 150 V N -0.715 119.111 119.914 -0.148 0.000 2.769 150 V HA 0.472 4.592 4.120 0.001 0.000 0.312 150 V C -0.181 175.825 176.094 -0.148 0.000 1.061 150 V CA -0.267 61.879 62.300 -0.256 0.000 0.931 150 V CB 2.164 33.603 31.823 -0.639 0.000 1.010 150 V HN 0.582 nan 8.190 nan 0.000 0.433 151 T N 3.534 118.007 114.554 -0.134 0.000 2.823 151 T HA 0.692 5.043 4.350 0.001 0.000 0.279 151 T C -0.803 173.815 174.700 -0.136 0.000 0.998 151 T CA -0.374 61.666 62.100 -0.100 0.000 0.994 151 T CB 1.576 70.398 68.868 -0.077 0.000 0.960 151 T HN 0.393 nan 8.240 nan 0.000 0.448 152 V N 3.675 123.515 119.914 -0.122 0.000 2.588 152 V HA 0.581 4.702 4.120 0.001 0.000 0.304 152 V C -0.266 175.719 176.094 -0.183 0.000 1.042 152 V CA -0.937 61.241 62.300 -0.204 0.000 0.877 152 V CB 1.910 33.617 31.823 -0.194 0.000 0.996 152 V HN 0.750 nan 8.190 nan 0.000 0.425 153 K N 2.467 122.687 120.400 -0.299 0.000 2.444 153 K HA 0.653 4.973 4.320 0.001 0.000 0.252 153 K C -1.830 174.493 176.600 -0.461 0.000 0.993 153 K CA -0.705 55.459 56.287 -0.204 0.000 0.847 153 K CB 2.728 35.171 32.500 -0.096 0.000 1.340 153 K HN 0.554 nan 8.250 nan 0.000 0.446 154 W N 0.818 122.075 121.300 -0.071 0.000 2.632 154 W HA 0.290 4.950 4.660 0.001 0.000 0.328 154 W C -0.172 176.315 176.519 -0.055 0.000 1.044 154 W CA -0.337 56.961 57.345 -0.078 0.000 1.225 154 W CB 1.066 30.495 29.460 -0.052 0.000 1.396 154 W HN 0.598 nan 8.180 nan 0.000 0.499 155 N N 2.833 121.606 118.700 0.121 0.000 2.699 155 N HA -0.292 4.448 4.740 0.001 0.000 0.256 155 N C -0.689 174.960 175.510 0.232 0.000 0.993 155 N CA 1.358 54.501 53.050 0.155 0.000 0.759 155 N CB -1.912 36.709 38.487 0.223 0.000 0.906 155 N HN 0.697 nan 8.380 nan 0.000 0.541 156 Y N -2.722 117.599 120.300 0.034 0.000 3.825 156 Y HA -0.239 4.311 4.550 0.001 0.000 0.221 156 Y C 1.640 177.558 175.900 0.031 0.000 1.195 156 Y CA 1.726 59.835 58.100 0.015 0.000 1.699 156 Y CB -1.613 36.857 38.460 0.017 0.000 1.531 156 Y HN 0.571 nan 8.280 nan 0.000 0.640 157 G N -1.839 107.038 108.800 0.129 0.000 2.268 157 G HA2 -0.252 3.709 3.960 0.001 0.000 0.240 157 G HA3 -0.252 3.709 3.960 0.001 0.000 0.240 157 G C 1.211 176.186 174.900 0.126 0.000 1.010 157 G CA 0.641 45.812 45.100 0.118 0.000 0.618 157 G HN 1.408 nan 8.290 nan 0.000 0.516 158 A N -0.654 122.254 122.820 0.147 0.000 2.019 158 A HA 0.428 4.749 4.320 0.001 0.000 0.219 158 A C 1.326 178.977 177.584 0.112 0.000 1.164 158 A CA 1.756 53.866 52.037 0.122 0.000 0.644 158 A CB -0.046 19.032 19.000 0.131 0.000 0.805 158 A HN 1.232 nan 8.150 nan 0.000 0.449 159 L N 0.927 122.236 121.223 0.142 0.000 2.272 159 L HA 0.365 4.706 4.340 0.001 0.000 0.284 159 L C 1.135 178.074 176.870 0.116 0.000 1.045 159 L CA 0.635 55.546 54.840 0.119 0.000 0.842 159 L CB 0.978 43.125 42.059 0.146 0.000 1.224 159 L HN 0.274 nan 8.230 nan 0.000 0.430 160 S N 0.381 116.120 115.700 0.066 0.000 2.641 160 S HA 0.215 4.686 4.470 0.001 0.000 0.239 160 S C 0.665 175.274 174.600 0.015 0.000 1.081 160 S CA 0.014 58.248 58.200 0.057 0.000 0.904 160 S CB -0.131 63.101 63.200 0.053 0.000 0.803 160 S HN 0.502 nan 8.310 nan 0.000 0.510 161 S N 1.568 117.267 115.700 -0.001 0.000 2.560 161 S HA 0.489 4.959 4.470 0.001 0.000 0.284 161 S C 1.233 175.797 174.600 -0.059 0.000 1.327 161 S CA 0.258 58.445 58.200 -0.022 0.000 1.055 161 S CB 0.227 63.416 63.200 -0.018 0.000 0.868 161 S HN 1.489 nan 8.310 nan 0.000 0.506 162 G N 0.910 109.672 108.800 -0.063 0.000 2.143 162 G HA2 -0.227 3.733 3.960 0.001 0.000 0.248 162 G HA3 -0.227 3.733 3.960 0.001 0.000 0.248 162 G C -0.010 174.805 174.900 -0.142 0.000 0.991 162 G CA 0.035 45.077 45.100 -0.097 0.000 0.689 162 G HN 0.729 nan 8.290 nan 0.000 0.522 163 V N 1.168 121.018 119.914 -0.107 0.000 2.509 163 V HA 0.735 4.855 4.120 0.001 0.000 0.284 163 V C 0.370 176.442 176.094 -0.038 0.000 1.047 163 V CA -0.595 61.640 62.300 -0.108 0.000 0.952 163 V CB 1.613 33.438 31.823 0.003 0.000 0.988 163 V HN 0.306 nan 8.190 nan 0.000 0.469 164 R N 2.566 123.052 120.500 -0.024 0.000 2.507 164 R HA 0.453 4.794 4.340 0.001 0.000 0.298 164 R C -0.934 175.397 176.300 0.052 0.000 1.087 164 R CA -0.376 55.728 56.100 0.006 0.000 0.917 164 R CB 1.788 32.076 30.300 -0.021 0.000 1.173 164 R HN 0.686 nan 8.270 nan 0.000 0.472 165 T N 1.863 116.459 114.554 0.070 0.000 2.779 165 T HA 0.334 4.685 4.350 0.001 0.000 0.280 165 T C -0.055 174.685 174.700 0.067 0.000 0.987 165 T CA -0.426 61.727 62.100 0.089 0.000 0.966 165 T CB 2.325 71.253 68.868 0.100 0.000 0.933 165 T HN 0.063 nan 8.240 nan 0.000 0.442 166 V N 3.025 122.983 119.914 0.073 0.000 2.539 166 V HA 0.377 4.498 4.120 0.001 0.000 0.292 166 V C 0.772 176.911 176.094 0.074 0.000 1.045 166 V CA -0.388 61.951 62.300 0.065 0.000 0.945 166 V CB 1.924 33.786 31.823 0.065 0.000 0.993 166 V HN 1.010 nan 8.190 nan 0.000 0.464 167 S N 3.402 119.141 115.700 0.066 0.000 2.573 167 S HA 0.027 4.498 4.470 0.001 0.000 0.297 167 S C 0.634 175.295 174.600 0.102 0.000 1.280 167 S CA 0.259 58.503 58.200 0.073 0.000 1.061 167 S CB 0.223 63.460 63.200 0.063 0.000 0.812 167 S HN 1.167 nan 8.310 nan 0.000 0.500 168 S N 3.561 119.334 115.700 0.122 0.000 2.587 168 S HA 0.443 4.914 4.470 0.001 0.000 0.260 168 S C -0.359 174.358 174.600 0.196 0.000 1.353 168 S CA -0.674 57.636 58.200 0.183 0.000 0.995 168 S CB 0.595 63.909 63.200 0.190 0.000 0.912 168 S HN 0.592 nan 8.310 nan 0.000 0.568 169 V N 1.962 122.014 119.914 0.230 0.000 2.668 169 V HA 0.430 4.550 4.120 0.001 0.000 0.304 169 V C -0.826 175.323 176.094 0.093 0.000 1.071 169 V CA -0.798 61.593 62.300 0.151 0.000 0.894 169 V CB 1.481 33.358 31.823 0.089 0.000 1.008 169 V HN 0.906 nan 8.190 nan 0.000 0.425 170 L N 4.262 125.476 121.223 -0.015 0.000 2.276 170 L HA 0.630 4.971 4.340 0.001 0.000 0.286 170 L C -0.266 176.499 176.870 -0.175 0.000 1.061 170 L CA 0.675 55.330 54.840 -0.307 0.000 0.807 170 L CB 1.107 42.943 42.059 -0.373 0.000 1.177 170 L HN 0.834 nan 8.230 nan 0.000 0.429 171 Q N 3.023 122.717 119.800 -0.178 0.000 2.263 171 Q HA 0.326 4.666 4.340 0.001 0.000 0.266 171 Q C -0.346 175.607 176.000 -0.078 0.000 1.002 171 Q CA -0.271 55.477 55.803 -0.092 0.000 0.790 171 Q CB 1.664 30.383 28.738 -0.031 0.000 1.272 171 Q HN 0.817 nan 8.270 nan 0.000 0.435 172 S N 2.185 117.833 115.700 -0.087 0.000 3.641 172 S HA -0.256 4.215 4.470 0.001 0.000 0.346 172 S C 0.778 175.271 174.600 -0.179 0.000 1.074 172 S CA 1.134 59.296 58.200 -0.064 0.000 1.026 172 S CB -1.698 61.525 63.200 0.039 0.000 0.908 172 S HN 1.324 nan 8.310 nan 0.000 0.479 173 G N -1.227 107.329 108.800 -0.406 0.000 2.179 173 G HA2 -0.283 3.678 3.960 0.001 0.000 0.260 173 G HA3 -0.283 3.678 3.960 0.001 0.000 0.260 173 G C -0.137 173.973 174.900 -1.317 0.000 0.977 173 G CA 0.344 44.942 45.100 -0.837 0.000 0.641 173 G HN 0.760 nan 8.290 nan 0.000 0.533 174 F N -1.012 118.743 119.950 -0.325 0.000 2.588 174 F HA 0.765 5.292 4.527 0.001 0.000 0.314 174 F C 0.078 175.616 175.800 -0.437 0.000 1.069 174 F CA -1.603 56.236 58.000 -0.269 0.000 0.931 174 F CB 1.210 40.124 39.000 -0.144 0.000 1.260 174 F HN -0.027 nan 8.300 nan 0.000 0.465 175 Y N 0.551 120.712 120.300 -0.231 0.000 2.419 175 Y HA 0.604 5.155 4.550 0.001 0.000 0.328 175 Y C 0.309 175.897 175.900 -0.521 0.000 1.162 175 Y CA -0.525 57.282 58.100 -0.489 0.000 1.174 175 Y CB 2.010 39.964 38.460 -0.843 0.000 1.228 175 Y HN 0.580 nan 8.280 nan 0.000 0.473 176 S N 2.728 118.423 115.700 -0.008 0.000 2.579 176 S HA 0.894 5.364 4.470 0.001 0.000 0.272 176 S C -1.608 173.131 174.600 0.232 0.000 1.141 176 S CA -0.768 57.525 58.200 0.155 0.000 0.843 176 S CB 1.845 65.118 63.200 0.121 0.000 1.122 176 S HN 0.727 nan 8.310 nan 0.000 0.468 177 L N -1.586 119.796 121.223 0.264 0.000 2.600 177 L HA 0.976 5.317 4.340 0.001 0.000 0.257 177 L C -0.851 176.109 176.870 0.150 0.000 1.048 177 L CA -0.633 54.323 54.840 0.193 0.000 0.869 177 L CB 1.315 43.495 42.059 0.202 0.000 1.482 177 L HN 0.643 nan 8.230 nan 0.000 0.408 178 S N 0.005 115.779 115.700 0.123 0.000 2.521 178 S HA 0.801 5.272 4.470 0.001 0.000 0.295 178 S C -1.068 173.609 174.600 0.129 0.000 1.098 178 S CA -0.523 57.748 58.200 0.118 0.000 0.999 178 S CB 1.641 64.902 63.200 0.101 0.000 1.034 178 S HN 0.863 nan 8.310 nan 0.000 0.483 179 S N 2.539 118.345 115.700 0.177 0.000 2.502 179 S HA 0.826 5.296 4.470 0.001 0.000 0.304 179 S C -1.406 173.394 174.600 0.333 0.000 1.097 179 S CA -0.558 57.798 58.200 0.261 0.000 1.045 179 S CB 0.189 63.588 63.200 0.332 0.000 1.019 179 S HN 0.505 nan 8.310 nan 0.000 0.481 180 L N 3.903 125.208 121.223 0.137 0.000 2.371 180 L HA 0.766 5.106 4.340 0.001 0.000 0.262 180 L C -0.814 175.836 176.870 -0.368 0.000 1.006 180 L CA -0.893 53.893 54.840 -0.089 0.000 0.818 180 L CB 2.284 44.300 42.059 -0.072 0.000 1.354 180 L HN 0.532 nan 8.230 nan 0.000 0.415 181 V N -2.228 117.281 119.914 -0.675 0.000 2.656 181 V HA 0.746 4.866 4.120 0.001 0.000 0.307 181 V C -0.352 175.471 176.094 -0.453 0.000 1.051 181 V CA -0.407 61.477 62.300 -0.693 0.000 0.893 181 V CB 1.578 32.724 31.823 -1.129 0.000 0.999 181 V HN 0.701 nan 8.190 nan 0.000 0.426 182 T N 3.630 118.003 114.554 -0.300 0.000 2.829 182 T HA 0.728 5.079 4.350 0.001 0.000 0.282 182 T C -0.540 174.051 174.700 -0.181 0.000 0.990 182 T CA -0.345 61.628 62.100 -0.211 0.000 1.028 182 T CB 1.596 70.381 68.868 -0.139 0.000 0.951 182 T HN 0.889 nan 8.240 nan 0.000 0.460 183 V N 4.676 124.504 119.914 -0.143 0.000 3.087 183 V HA 0.489 4.609 4.120 0.001 0.000 0.306 183 V C -2.591 173.486 176.094 -0.028 0.000 1.187 183 V CA -2.598 59.648 62.300 -0.090 0.000 0.999 183 V CB 2.798 34.555 31.823 -0.110 0.000 1.049 183 V HN 0.618 nan 8.190 nan 0.000 0.431 184 P HA 0.166 nan 4.420 nan 0.000 0.265 184 P C 0.477 177.818 177.300 0.069 0.000 1.193 184 P CA 0.353 63.469 63.100 0.028 0.000 0.765 184 P CB 0.675 32.392 31.700 0.028 0.000 0.823 185 S N 1.270 117.013 115.700 0.070 0.000 2.442 185 S HA -0.129 4.342 4.470 0.001 0.000 0.236 185 S C 1.666 176.328 174.600 0.103 0.000 1.007 185 S CA 1.606 59.873 58.200 0.112 0.000 0.965 185 S CB -0.654 62.596 63.200 0.084 0.000 0.773 185 S HN 0.646 nan 8.310 nan 0.000 0.504 186 S N 1.133 116.874 115.700 0.069 0.000 2.522 186 S HA -0.042 4.428 4.470 0.001 0.000 0.227 186 S C 1.620 176.256 174.600 0.061 0.000 0.986 186 S CA 0.930 59.160 58.200 0.050 0.000 0.929 186 S CB -0.605 62.615 63.200 0.033 0.000 0.769 186 S HN 0.653 nan 8.310 nan 0.000 0.529 187 T N -3.911 110.701 114.554 0.096 0.000 3.069 187 T HA 0.271 4.621 4.350 0.001 0.000 0.252 187 T C -0.401 174.425 174.700 0.209 0.000 1.053 187 T CA -0.582 61.588 62.100 0.116 0.000 0.964 187 T CB -0.390 68.539 68.868 0.100 0.000 1.005 187 T HN 0.558 nan 8.240 nan 0.000 0.532 188 W N 2.718 124.020 121.300 0.004 0.000 3.132 188 W HA 0.564 5.225 4.660 0.001 0.000 0.337 188 W C -3.220 173.305 176.519 0.010 0.000 1.082 188 W CA -1.878 55.473 57.345 0.010 0.000 1.242 188 W CB 2.099 31.562 29.460 0.005 0.000 1.354 188 W HN -0.142 nan 8.180 nan 0.000 0.461 189 P HA 0.590 nan 4.420 nan 0.000 0.301 189 P C -0.311 176.840 177.300 -0.249 0.000 1.361 189 P CA 0.044 62.864 63.100 -0.467 0.000 0.994 189 P CB 2.562 33.819 31.700 -0.739 0.000 1.234 190 S N 0.230 115.853 115.700 -0.128 0.000 3.987 190 S HA -0.168 4.303 4.470 0.001 0.000 0.627 190 S C 0.192 174.770 174.600 -0.036 0.000 2.101 190 S CA 0.256 58.422 58.200 -0.056 0.000 4.035 190 S CB -1.763 61.432 63.200 -0.008 0.000 0.223 190 S HN 0.726 nan 8.310 nan 0.000 0.734 191 Q N 0.643 120.466 119.800 0.038 0.000 2.180 191 Q HA 0.593 4.934 4.340 0.001 0.000 0.241 191 Q C -0.268 175.826 176.000 0.157 0.000 0.970 191 Q CA -0.417 55.438 55.803 0.087 0.000 0.919 191 Q CB 1.005 29.806 28.738 0.104 0.000 1.222 191 Q HN 0.630 nan 8.270 nan 0.000 0.482 192 T N 0.899 115.548 114.554 0.158 0.000 2.832 192 T HA 0.331 4.681 4.350 0.001 0.000 0.296 192 T C -0.736 174.115 174.700 0.252 0.000 0.968 192 T CA -0.303 61.916 62.100 0.199 0.000 1.107 192 T CB 0.212 69.171 68.868 0.151 0.000 0.916 192 T HN 0.240 nan 8.240 nan 0.000 0.517 193 V N 6.808 126.914 119.914 0.319 0.000 2.487 193 V HA 0.588 4.709 4.120 0.001 0.000 0.298 193 V C -0.231 176.023 176.094 0.267 0.000 1.028 193 V CA -0.739 61.731 62.300 0.284 0.000 0.860 193 V CB 1.652 33.596 31.823 0.202 0.000 0.991 193 V HN 0.780 nan 8.190 nan 0.000 0.427 194 I N 4.368 125.075 120.570 0.229 0.000 2.582 194 I HA 0.510 4.681 4.170 0.001 0.000 0.292 194 I C -0.226 175.805 176.117 -0.144 0.000 1.066 194 I CA -0.457 60.867 61.300 0.040 0.000 1.053 194 I CB 2.078 40.047 38.000 -0.052 0.000 1.241 194 I HN 0.815 nan 8.210 nan 0.000 0.421 195 c N 2.766 121.091 118.600 -0.459 0.000 2.355 195 c HA 0.653 5.224 4.570 0.001 0.000 0.332 195 c C -0.418 173.298 174.090 -0.623 0.000 1.255 195 c CA -0.845 54.902 56.329 -0.970 0.000 1.792 195 c CB -0.012 41.540 42.510 -1.596 0.000 2.300 195 c HN 0.759 nan 8.230 nan 0.000 0.515 196 N N 1.949 120.280 118.700 -0.614 0.000 2.437 196 N HA 0.594 5.334 4.740 0.001 0.000 0.259 196 N C -0.904 174.393 175.510 -0.356 0.000 0.983 196 N CA -0.364 52.421 53.050 -0.441 0.000 0.937 196 N CB 1.702 39.931 38.487 -0.430 0.000 1.122 196 N HN 0.669 nan 8.380 nan 0.000 0.499 197 V N 1.054 120.801 119.914 -0.278 0.000 2.495 197 V HA 0.847 4.968 4.120 0.001 0.000 0.298 197 V C -0.234 175.761 176.094 -0.165 0.000 1.031 197 V CA -0.837 61.323 62.300 -0.233 0.000 0.871 197 V CB 1.367 33.049 31.823 -0.236 0.000 0.988 197 V HN 0.760 nan 8.190 nan 0.000 0.432 198 A N 2.920 125.654 122.820 -0.142 0.000 2.365 198 A HA 0.737 5.058 4.320 0.001 0.000 0.318 198 A C -0.758 176.786 177.584 -0.066 0.000 1.091 198 A CA -0.510 51.473 52.037 -0.090 0.000 0.763 198 A CB 1.136 20.089 19.000 -0.077 0.000 1.248 198 A HN 0.988 nan 8.150 nan 0.000 0.442 199 H N 4.056 123.034 119.070 -0.153 0.000 2.716 199 H HA 0.288 4.845 4.556 0.001 0.000 0.260 199 H C -2.341 172.936 175.328 -0.086 0.000 1.280 199 H CA -1.784 54.169 56.048 -0.158 0.000 1.506 199 H CB 1.603 31.265 29.762 -0.166 0.000 1.514 199 H HN 0.355 nan 8.280 nan 0.000 0.502 200 P HA -0.143 nan 4.420 nan 0.000 0.217 200 P C 1.387 178.515 177.300 -0.286 0.000 1.148 200 P CA 1.697 64.669 63.100 -0.213 0.000 0.828 200 P CB 0.204 31.812 31.700 -0.153 0.000 0.783 201 A N -0.054 122.451 122.820 -0.526 0.000 1.972 201 A HA -0.145 4.175 4.320 0.001 0.000 0.219 201 A C 2.139 179.597 177.584 -0.210 0.000 1.169 201 A CA 2.126 53.941 52.037 -0.370 0.000 0.635 201 A CB -1.288 17.466 19.000 -0.409 0.000 0.810 201 A HN 0.357 nan 8.150 nan 0.000 0.446 202 S N -1.946 113.628 115.700 -0.210 0.000 2.557 202 S HA 0.187 4.658 4.470 0.001 0.000 0.223 202 S C 0.416 175.028 174.600 0.020 0.000 0.969 202 S CA 0.135 58.361 58.200 0.043 0.000 0.927 202 S CB 0.005 63.372 63.200 0.278 0.000 0.806 202 S HN 0.332 nan 8.310 nan 0.000 0.489 203 K N 1.622 121.996 120.400 -0.043 0.000 3.156 203 K HA -0.114 4.207 4.320 0.001 0.000 0.266 203 K C -0.677 175.925 176.600 0.002 0.000 0.966 203 K CA 0.812 57.084 56.287 -0.026 0.000 0.719 203 K CB -2.666 29.825 32.500 -0.016 0.000 1.333 203 K HN 0.577 nan 8.250 nan 0.000 0.468 204 T N 1.253 115.821 114.554 0.024 0.000 2.837 204 T HA 0.365 4.715 4.350 0.001 0.000 0.285 204 T C -0.013 174.684 174.700 -0.005 0.000 0.984 204 T CA -0.506 61.611 62.100 0.028 0.000 1.049 204 T CB 1.734 70.645 68.868 0.072 0.000 0.947 204 T HN 0.048 nan 8.240 nan 0.000 0.472 205 E N 2.818 123.005 120.200 -0.021 0.000 2.334 205 E HA 0.382 4.733 4.350 0.001 0.000 0.280 205 E C -1.403 175.168 176.600 -0.047 0.000 0.899 205 E CA -0.508 55.869 56.400 -0.037 0.000 0.813 205 E CB 1.646 31.334 29.700 -0.021 0.000 1.318 205 E HN 0.504 nan 8.360 nan 0.000 0.399 206 L N 0.097 121.272 121.223 -0.080 0.000 2.409 206 L HA 0.755 5.096 4.340 0.001 0.000 0.255 206 L C -0.918 175.873 176.870 -0.133 0.000 1.027 206 L CA -0.909 53.878 54.840 -0.088 0.000 0.834 206 L CB 1.601 43.606 42.059 -0.090 0.000 1.426 206 L HN 0.372 nan 8.230 nan 0.000 0.411 207 I N 0.816 121.316 120.570 -0.118 0.000 2.619 207 I HA 0.644 4.814 4.170 0.001 0.000 0.292 207 I C -0.998 175.051 176.117 -0.113 0.000 1.100 207 I CA -0.523 60.686 61.300 -0.151 0.000 1.043 207 I CB 2.297 40.232 38.000 -0.109 0.000 1.239 207 I HN 0.646 nan 8.210 nan 0.000 0.420 208 K N 4.916 125.235 120.400 -0.136 0.000 2.541 208 K HA 0.566 4.886 4.320 0.001 0.000 0.250 208 K C -1.354 175.229 176.600 -0.029 0.000 0.950 208 K CA -0.703 55.540 56.287 -0.073 0.000 0.805 208 K CB 1.238 33.685 32.500 -0.089 0.000 1.166 208 K HN 0.335 nan 8.250 nan 0.000 0.430 209 R N 3.882 124.404 120.500 0.038 0.000 2.254 209 R HA 0.435 4.776 4.340 0.001 0.000 0.318 209 R C -0.108 176.286 176.300 0.158 0.000 1.031 209 R CA -0.592 55.569 56.100 0.102 0.000 0.905 209 R CB 0.491 30.855 30.300 0.107 0.000 1.050 209 R HN 0.412 nan 8.270 nan 0.000 0.456 210 I N 2.508 123.218 120.570 0.234 0.000 2.352 210 I HA 0.248 4.419 4.170 0.001 0.000 0.290 210 I C 0.161 176.568 176.117 0.483 0.000 1.036 210 I CA -0.269 61.206 61.300 0.292 0.000 1.336 210 I CB 0.703 38.821 38.000 0.197 0.000 1.407 210 I HN 0.610 nan 8.210 nan 0.000 0.497 211 E N 7.607 128.046 120.200 0.398 0.000 2.266 211 E HA 0.564 4.914 4.350 0.001 0.000 0.268 211 E C -2.309 174.492 176.600 0.336 0.000 0.879 211 E CA -1.482 55.108 56.400 0.317 0.000 0.762 211 E CB 2.026 31.818 29.700 0.155 0.000 1.199 211 E HN 0.379 nan 8.360 nan 0.000 0.422 212 P HA 0.456 nan 4.420 nan 0.000 0.273 212 P C -0.703 176.670 177.300 0.122 0.000 1.250 212 P CA -0.192 62.991 63.100 0.139 0.000 0.793 212 P CB 0.640 32.214 31.700 -0.211 0.000 1.011 213 R N 0.000 120.575 120.500 0.125 0.000 2.786 213 R HA 0.000 4.341 4.340 0.001 0.000 0.208 213 R CA 0.000 nan 56.100 nan 0.000 0.921 213 R CB 0.000 nan 30.300 nan 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535