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 1ern_1_A DATA FIRST_RESID 10 DATA SEQUENCE KFESKAALLA AXXXEELLCF TERLEDLVCF WEEAASAGVG PGNYSFSYQL DATA SEQUENCE EDEPWKLCRL HQAPTARGAV RFWCSLPTAD TSSFVPLELR VTAASGAPRY DATA SEQUENCE HRVIHINEVV LLDAPVGLVA RLADEXGHVV LRWLPPPETP MTSHIRYEVD DATA SEQUENCE VSAGXGAGSV QRVEILEGRT ECVLSNLRGR TRYTFAVRAR MAEPSFGGFW DATA SEQUENCE SAWSEPVSLL TP 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.631 176.600 0.052 0.000 0.988 10 K CA 0.000 56.295 56.287 0.014 0.000 0.838 10 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 11 F N 2.787 122.617 119.950 -0.200 0.000 2.693 11 F HA 0.397 4.789 4.527 -0.225 0.000 0.303 11 F C 1.320 176.960 175.800 -0.267 0.000 1.097 11 F CA 0.179 58.063 58.000 -0.194 0.000 1.330 11 F CB 0.127 39.027 39.000 -0.165 0.000 1.067 11 F HN 0.093 nan 8.300 nan 0.000 0.565 12 E N 1.153 121.126 120.200 -0.378 0.000 2.204 12 E HA -0.152 4.064 4.350 -0.223 0.000 0.195 12 E C 2.249 178.575 176.600 -0.456 0.000 0.990 12 E CA 1.683 57.768 56.400 -0.526 0.000 0.821 12 E CB -0.158 29.396 29.700 -0.243 0.000 0.750 12 E HN 0.516 nan 8.360 nan 0.000 0.477 13 S N -0.479 115.030 115.700 -0.318 0.000 2.406 13 S HA -0.024 4.312 4.470 -0.223 0.000 0.224 13 S C 1.802 176.220 174.600 -0.302 0.000 1.030 13 S CA 0.429 58.480 58.200 -0.248 0.000 0.958 13 S CB -0.125 62.983 63.200 -0.152 0.000 0.811 13 S HN 0.122 nan 8.310 nan 0.000 0.489 14 K N 1.858 122.043 120.400 -0.358 0.000 2.002 14 K HA 0.051 4.237 4.320 -0.223 0.000 0.209 14 K C 2.595 178.909 176.600 -0.477 0.000 1.048 14 K CA 1.307 57.331 56.287 -0.439 0.000 0.930 14 K CB -0.647 31.523 32.500 -0.550 0.000 0.714 14 K HN 0.481 nan 8.250 nan 0.000 0.438 15 A N 1.690 124.116 122.820 -0.656 0.000 1.908 15 A HA -0.147 4.039 4.320 -0.223 0.000 0.218 15 A C 2.406 179.743 177.584 -0.410 0.000 1.181 15 A CA 1.930 53.512 52.037 -0.758 0.000 0.627 15 A CB -0.698 17.280 19.000 -1.704 0.000 0.818 15 A HN 0.359 nan 8.150 nan 0.000 0.445 16 A N -0.184 122.393 122.820 -0.404 0.000 1.883 16 A HA -0.078 4.109 4.320 -0.223 0.000 0.217 16 A C 2.205 179.696 177.584 -0.155 0.000 1.186 16 A CA 1.593 53.489 52.037 -0.236 0.000 0.624 16 A CB -0.648 18.222 19.000 -0.217 0.000 0.822 16 A HN 0.478 nan 8.150 nan 0.000 0.444 17 L N -1.260 119.854 121.223 -0.182 0.000 2.017 17 L HA -0.142 4.064 4.340 -0.223 0.000 0.208 17 L C 2.453 179.235 176.870 -0.148 0.000 1.073 17 L CA 1.124 55.875 54.840 -0.148 0.000 0.745 17 L CB -0.534 41.422 42.059 -0.172 0.000 0.894 17 L HN 0.438 nan 8.230 nan 0.000 0.432 18 L N 0.705 121.823 121.223 -0.176 0.000 2.450 18 L HA -0.057 4.149 4.340 -0.223 0.000 0.224 18 L C 2.177 179.017 176.870 -0.050 0.000 1.149 18 L CA 1.136 55.866 54.840 -0.183 0.000 0.816 18 L CB -0.778 41.217 42.059 -0.106 0.000 0.932 18 L HN 0.144 nan 8.230 nan 0.000 0.449 19 A N -0.661 122.179 122.820 0.034 0.000 2.207 19 A HA 0.390 4.577 4.320 -0.223 0.000 0.205 19 A C 1.234 178.828 177.584 0.017 0.000 1.310 19 A CA 0.690 52.774 52.037 0.079 0.000 0.926 19 A CB -1.301 17.738 19.000 0.066 0.000 0.778 19 A HN 0.500 nan 8.150 nan 0.000 0.497 25 E N 1.857 122.183 120.200 0.211 0.000 2.605 25 E HA 0.224 4.440 4.350 -0.223 0.000 0.255 25 E C -0.272 176.392 176.600 0.107 0.000 1.369 25 E CA -0.567 56.005 56.400 0.287 0.000 1.017 25 E CB 0.746 30.547 29.700 0.167 0.000 1.086 25 E HN -0.024 nan 8.360 nan 0.000 0.605 26 L N 2.057 123.309 121.223 0.049 0.000 2.265 26 L HA 0.320 4.526 4.340 -0.223 0.000 0.288 26 L C -1.228 175.580 176.870 -0.104 0.000 1.058 26 L CA 0.042 54.784 54.840 -0.163 0.000 0.809 26 L CB -0.136 41.853 42.059 -0.117 0.000 1.179 26 L HN 0.434 nan 8.230 nan 0.000 0.429 27 L N 5.410 126.439 121.223 -0.324 0.000 2.341 27 L HA 0.555 4.761 4.340 -0.223 0.000 0.278 27 L C -0.532 176.193 176.870 -0.241 0.000 1.005 27 L CA -0.502 54.132 54.840 -0.343 0.000 0.818 27 L CB 2.012 43.711 42.059 -0.600 0.000 1.259 27 L HN 0.590 nan 8.230 nan 0.000 0.418 28 C N 2.337 121.651 119.300 0.024 0.000 2.779 28 C HA 0.895 5.221 4.460 -0.223 0.000 0.314 28 C C -0.597 174.575 174.990 0.302 0.000 1.231 28 C CA -0.913 58.172 59.018 0.110 0.000 1.652 28 C CB 1.447 29.247 27.740 0.099 0.000 2.198 28 C HN 0.720 nan 8.230 nan 0.000 0.483 29 F N -0.947 119.100 119.950 0.162 0.000 2.725 29 F HA 0.679 5.069 4.527 -0.229 0.000 0.309 29 F C -0.897 174.973 175.800 0.117 0.000 1.132 29 F CA -0.572 57.533 58.000 0.176 0.000 0.957 29 F CB 1.034 40.161 39.000 0.212 0.000 1.286 29 F HN 0.503 nan 8.300 nan 0.000 0.440 30 T N 0.695 115.413 114.554 0.272 0.000 2.856 30 T HA 0.407 4.623 4.350 -0.223 0.000 0.283 30 T C 0.104 174.947 174.700 0.238 0.000 1.008 30 T CA -0.275 61.899 62.100 0.123 0.000 0.997 30 T CB 1.675 70.572 68.868 0.048 0.000 0.992 30 T HN 0.856 nan 8.240 nan 0.000 0.454 31 E N 2.430 122.736 120.200 0.176 0.000 2.127 31 E HA 0.089 4.306 4.350 -0.223 0.000 0.191 31 E C 0.986 177.615 176.600 0.049 0.000 0.964 31 E CA 0.268 56.765 56.400 0.161 0.000 0.832 31 E CB 0.369 30.165 29.700 0.160 0.000 0.790 31 E HN 0.619 nan 8.360 nan 0.000 0.465 32 R N 0.268 120.778 120.500 0.016 0.000 2.617 32 R HA 0.313 4.520 4.340 -0.223 0.000 0.432 32 R C 0.054 176.335 176.300 -0.033 0.000 1.018 32 R CA -0.150 55.937 56.100 -0.022 0.000 1.077 32 R CB -0.414 29.884 30.300 -0.004 0.000 1.394 32 R HN -0.029 nan 8.270 nan 0.000 0.608 33 L N 0.706 121.910 121.223 -0.031 0.000 4.179 33 L HA -0.270 3.936 4.340 -0.223 0.000 0.418 33 L C -0.352 176.577 176.870 0.099 0.000 1.168 33 L CA 1.394 56.268 54.840 0.057 0.000 0.972 33 L CB -1.148 40.930 42.059 0.031 0.000 2.005 33 L HN 0.554 nan 8.230 nan 0.000 0.935 34 E N -0.004 120.217 120.200 0.035 0.000 3.586 34 E HA 0.245 4.462 4.350 -0.223 0.000 0.175 34 E C -0.543 176.055 176.600 -0.005 0.000 0.980 34 E CA 0.334 56.738 56.400 0.005 0.000 1.391 34 E CB 0.631 30.320 29.700 -0.018 0.000 1.101 34 E HN 0.683 nan 8.360 nan 0.000 0.440 35 D N -0.382 120.019 120.400 0.001 0.000 2.710 35 D HA 0.529 5.036 4.640 -0.223 0.000 0.276 35 D C -1.359 174.908 176.300 -0.054 0.000 1.267 35 D CA -0.804 53.175 54.000 -0.035 0.000 0.772 35 D CB 1.404 42.178 40.800 -0.043 0.000 1.299 35 D HN -0.029 nan 8.370 nan 0.000 0.421 36 L N 0.163 121.319 121.223 -0.112 0.000 2.611 36 L HA 0.666 4.872 4.340 -0.223 0.000 0.260 36 L C -2.046 174.686 176.870 -0.229 0.000 0.924 36 L CA -0.472 54.277 54.840 -0.153 0.000 0.901 36 L CB 2.203 44.212 42.059 -0.084 0.000 1.369 36 L HN 0.596 nan 8.230 nan 0.000 0.415 37 V N 3.804 123.482 119.914 -0.393 0.000 2.531 37 V HA 0.639 4.625 4.120 -0.223 0.000 0.301 37 V C -0.743 175.254 176.094 -0.162 0.000 1.034 37 V CA -0.425 61.662 62.300 -0.356 0.000 0.865 37 V CB 1.775 33.222 31.823 -0.627 0.000 0.995 37 V HN 0.913 nan 8.190 nan 0.000 0.424 38 C N 5.788 125.118 119.300 0.051 0.000 2.507 38 C HA 0.946 5.272 4.460 -0.223 0.000 0.319 38 C C -0.485 174.706 174.990 0.334 0.000 1.208 38 C CA -0.975 58.139 59.018 0.161 0.000 1.619 38 C CB 0.711 28.618 27.740 0.277 0.000 2.230 38 C HN 0.878 nan 8.230 nan 0.000 0.492 39 F N 0.106 120.216 119.950 0.267 0.000 2.741 39 F HA 0.902 5.295 4.527 -0.224 0.000 0.313 39 F C -1.469 174.482 175.800 0.251 0.000 1.153 39 F CA -1.251 56.889 58.000 0.234 0.000 0.931 39 F CB 0.665 39.818 39.000 0.254 0.000 1.335 39 F HN 0.775 nan 8.300 nan 0.000 0.460 40 W N 0.344 121.809 121.300 0.275 0.000 3.074 40 W HA 0.847 5.372 4.660 -0.225 0.000 0.332 40 W C -2.354 174.338 176.519 0.289 0.000 1.253 40 W CA -1.087 56.288 57.345 0.051 0.000 1.180 40 W CB 1.292 30.515 29.460 -0.395 0.000 1.445 40 W HN 0.781 nan 8.180 nan 0.000 0.573 41 E N 1.350 121.821 120.200 0.452 0.000 2.317 41 E HA 0.493 4.710 4.350 -0.223 0.000 0.270 41 E C -0.973 175.893 176.600 0.443 0.000 0.885 41 E CA -1.000 55.600 56.400 0.334 0.000 0.760 41 E CB 2.891 32.733 29.700 0.236 0.000 1.227 41 E HN 0.490 nan 8.360 nan 0.000 0.434 42 E N 0.449 120.878 120.200 0.381 0.000 2.423 42 E HA 0.630 4.846 4.350 -0.223 0.000 0.280 42 E C -1.277 175.487 176.600 0.273 0.000 1.030 42 E CA -1.280 55.341 56.400 0.368 0.000 0.812 42 E CB 0.920 30.922 29.700 0.503 0.000 1.313 42 E HN 0.460 nan 8.360 nan 0.000 0.456 43 A N 1.027 123.979 122.820 0.221 0.000 2.531 43 A HA 0.443 4.629 4.320 -0.223 0.000 0.236 43 A C 0.536 178.231 177.584 0.186 0.000 1.062 43 A CA 0.456 52.593 52.037 0.167 0.000 0.760 43 A CB -0.115 18.967 19.000 0.137 0.000 0.995 43 A HN 0.752 nan 8.150 nan 0.000 0.501 44 A N 2.310 125.211 122.820 0.135 0.000 2.477 44 A HA 0.508 4.694 4.320 -0.223 0.000 0.246 44 A C 0.598 178.262 177.584 0.134 0.000 1.078 44 A CA 0.669 52.784 52.037 0.129 0.000 0.770 44 A CB 0.070 19.115 19.000 0.075 0.000 1.011 44 A HN 1.425 nan 8.150 nan 0.000 0.494 45 S N 1.069 116.864 115.700 0.158 0.000 2.571 45 S HA 0.591 4.928 4.470 -0.223 0.000 0.284 45 S C -0.010 174.655 174.600 0.109 0.000 1.128 45 S CA -0.032 58.246 58.200 0.129 0.000 0.970 45 S CB 1.018 64.307 63.200 0.147 0.000 1.039 45 S HN 1.884 nan 8.310 nan 0.000 0.485 46 A N 2.727 125.594 122.820 0.077 0.000 2.591 46 A HA 0.427 4.613 4.320 -0.223 0.000 0.244 46 A C 1.622 179.241 177.584 0.059 0.000 1.031 46 A CA 0.955 53.028 52.037 0.061 0.000 0.767 46 A CB -1.213 17.814 19.000 0.045 0.000 0.942 46 A HN 2.271 nan 8.150 nan 0.000 0.514 47 G N 1.048 109.882 108.800 0.057 0.000 2.212 47 G HA2 -0.204 3.622 3.960 -0.223 0.000 0.266 47 G HA3 -0.204 3.622 3.960 -0.223 0.000 0.266 47 G C 0.271 175.208 174.900 0.062 0.000 0.978 47 G CA 0.346 45.475 45.100 0.049 0.000 0.632 47 G HN 1.601 nan 8.290 nan 0.000 0.537 48 V N 1.230 121.204 119.914 0.100 0.000 2.385 48 V HA 0.723 4.710 4.120 -0.223 0.000 0.269 48 V C 0.945 177.190 176.094 0.251 0.000 1.043 48 V CA 0.363 62.747 62.300 0.140 0.000 0.906 48 V CB 0.978 32.907 31.823 0.176 0.000 0.995 48 V HN 0.830 nan 8.190 nan 0.000 0.467 49 G N 4.876 113.821 108.800 0.242 0.000 3.015 49 G HA2 0.582 4.408 3.960 -0.223 0.000 0.281 49 G HA3 0.582 4.408 3.960 -0.223 0.000 0.281 49 G C -2.090 173.079 174.900 0.449 0.000 1.386 49 G CA -0.944 44.359 45.100 0.339 0.000 0.959 49 G HN 0.409 nan 8.290 nan 0.000 0.522 50 P HA -0.042 nan 4.420 nan 0.000 0.229 50 P C 1.375 178.784 177.300 0.182 0.000 1.150 50 P CA 1.367 64.686 63.100 0.365 0.000 0.765 50 P CB 0.116 31.918 31.700 0.170 0.000 0.783 51 G N -0.093 108.777 108.800 0.117 0.000 2.777 51 G HA2 -0.098 3.728 3.960 -0.223 0.000 0.211 51 G HA3 -0.098 3.728 3.960 -0.223 0.000 0.211 51 G C 1.046 175.949 174.900 0.005 0.000 1.149 51 G CA -0.008 45.121 45.100 0.049 0.000 0.785 51 G HN 0.260 nan 8.290 nan 0.000 0.536 52 N N -0.575 118.100 118.700 -0.041 0.000 2.270 52 N HA 0.221 4.827 4.740 -0.223 0.000 0.198 52 N C -1.072 174.178 175.510 -0.433 0.000 1.117 52 N CA 0.040 52.941 53.050 -0.248 0.000 0.845 52 N CB 0.309 38.581 38.487 -0.359 0.000 0.980 52 N HN 0.327 nan 8.380 nan 0.000 0.486 53 Y N -0.940 119.365 120.300 0.009 0.000 2.492 53 Y HA 0.487 4.904 4.550 -0.222 0.000 0.346 53 Y C -0.333 175.613 175.900 0.076 0.000 0.997 53 Y CA -1.172 56.944 58.100 0.028 0.000 1.025 53 Y CB 1.755 40.257 38.460 0.069 0.000 1.263 53 Y HN -0.288 nan 8.280 nan 0.000 0.454 54 S N 3.068 118.913 115.700 0.241 0.000 2.449 54 S HA 0.470 4.807 4.470 -0.223 0.000 0.310 54 S C -1.481 173.253 174.600 0.224 0.000 1.096 54 S CA -0.544 57.765 58.200 0.182 0.000 1.095 54 S CB 0.358 63.599 63.200 0.069 0.000 1.007 54 S HN 0.457 nan 8.310 nan 0.000 0.474 55 F N 4.298 124.340 119.950 0.153 0.000 2.375 55 F HA 0.541 4.933 4.527 -0.226 0.000 0.361 55 F C 0.242 176.177 175.800 0.224 0.000 1.117 55 F CA -0.477 57.640 58.000 0.196 0.000 1.037 55 F CB 0.655 39.801 39.000 0.242 0.000 1.192 55 F HN 0.536 nan 8.300 nan 0.000 0.452 56 S N 5.506 121.238 115.700 0.053 0.000 2.648 56 S HA 0.877 5.214 4.470 -0.223 0.000 0.305 56 S C -1.225 173.588 174.600 0.354 0.000 1.094 56 S CA -0.526 57.820 58.200 0.243 0.000 0.983 56 S CB 2.238 65.549 63.200 0.185 0.000 1.101 56 S HN 0.796 nan 8.310 nan 0.000 0.514 57 Y N -1.486 119.004 120.300 0.315 0.000 2.677 57 Y HA 0.708 5.125 4.550 -0.222 0.000 0.334 57 Y C -1.572 174.156 175.900 -0.287 0.000 1.196 57 Y CA -1.150 56.954 58.100 0.007 0.000 1.059 57 Y CB 0.790 39.308 38.460 0.097 0.000 1.315 57 Y HN 0.959 nan 8.280 nan 0.000 0.455 58 Q N 2.244 121.745 119.800 -0.499 0.000 2.353 58 Q HA 0.725 4.932 4.340 -0.223 0.000 0.275 58 Q C -2.200 173.631 176.000 -0.283 0.000 1.029 58 Q CA -1.034 54.415 55.803 -0.589 0.000 0.848 58 Q CB 2.919 30.919 28.738 -1.229 0.000 1.390 58 Q HN 0.823 nan 8.270 nan 0.000 0.401 59 L N 0.825 121.953 121.223 -0.158 0.000 2.387 59 L HA 0.457 4.664 4.340 -0.223 0.000 0.266 59 L C 0.253 177.055 176.870 -0.114 0.000 1.059 59 L CA -1.235 53.555 54.840 -0.083 0.000 0.801 59 L CB 1.212 43.264 42.059 -0.011 0.000 1.223 59 L HN 0.789 nan 8.230 nan 0.000 0.456 60 E N 1.626 121.780 120.200 -0.075 0.000 3.025 60 E HA -0.188 4.028 4.350 -0.223 0.000 0.248 60 E C -0.261 176.305 176.600 -0.056 0.000 0.938 60 E CA 0.481 56.845 56.400 -0.060 0.000 0.958 60 E CB -0.306 29.376 29.700 -0.030 0.000 0.898 60 E HN 0.520 nan 8.360 nan 0.000 0.537 61 D N 3.018 123.382 120.400 -0.060 0.000 2.980 61 D HA -0.264 4.243 4.640 -0.223 0.000 0.218 61 D C -1.166 175.106 176.300 -0.046 0.000 1.225 61 D CA 1.532 55.507 54.000 -0.041 0.000 0.804 61 D CB -0.382 40.407 40.800 -0.018 0.000 0.906 61 D HN 0.468 nan 8.370 nan 0.000 0.396 62 E N 1.712 121.866 120.200 -0.077 0.000 2.321 62 E HA 0.450 4.666 4.350 -0.223 0.000 0.281 62 E C -2.635 173.908 176.600 -0.095 0.000 0.910 62 E CA -1.704 54.654 56.400 -0.071 0.000 0.770 62 E CB 1.512 31.165 29.700 -0.078 0.000 1.225 62 E HN 0.056 nan 8.360 nan 0.000 0.417 63 P HA -0.007 nan 4.420 nan 0.000 0.267 63 P C -0.547 176.742 177.300 -0.018 0.000 1.205 63 P CA -0.055 63.051 63.100 0.011 0.000 0.765 63 P CB 0.296 32.013 31.700 0.029 0.000 0.828 64 W N 3.268 124.495 121.300 -0.123 0.000 2.470 64 W HA 0.049 4.579 4.660 -0.218 0.000 0.341 64 W C 1.134 177.498 176.519 -0.259 0.000 1.199 64 W CA 0.756 57.983 57.345 -0.197 0.000 1.339 64 W CB -0.084 29.286 29.460 -0.149 0.000 1.178 64 W HN 0.358 nan 8.180 nan 0.000 0.578 65 K N 1.765 122.014 120.400 -0.252 0.000 2.443 65 K HA 0.669 4.855 4.320 -0.223 0.000 0.251 65 K C -1.447 175.013 176.600 -0.234 0.000 0.972 65 K CA -0.681 55.417 56.287 -0.314 0.000 0.833 65 K CB 1.213 33.395 32.500 -0.529 0.000 1.317 65 K HN 0.412 nan 8.250 nan 0.000 0.441 66 L N 1.520 122.749 121.223 0.011 0.000 2.334 66 L HA 0.553 4.759 4.340 -0.223 0.000 0.275 66 L C -0.561 176.515 176.870 0.343 0.000 1.036 66 L CA -1.129 53.827 54.840 0.194 0.000 0.807 66 L CB 1.854 43.993 42.059 0.134 0.000 1.231 66 L HN 0.624 nan 8.230 nan 0.000 0.438 67 C N 3.045 122.631 119.300 0.477 0.000 2.355 67 C HA 0.320 4.646 4.460 -0.223 0.000 0.332 67 C C 0.689 175.721 174.990 0.070 0.000 1.255 67 C CA -0.895 58.304 59.018 0.302 0.000 1.792 67 C CB 1.019 28.872 27.740 0.190 0.000 2.300 67 C HN 0.879 nan 8.230 nan 0.000 0.515 68 R N 5.602 126.075 120.500 -0.044 0.000 2.498 68 R HA 0.152 4.359 4.340 -0.223 0.000 0.334 68 R C -0.256 175.739 176.300 -0.508 0.000 1.106 68 R CA 0.053 56.026 56.100 -0.211 0.000 0.995 68 R CB -0.233 29.951 30.300 -0.194 0.000 0.989 68 R HN 0.776 nan 8.270 nan 0.000 0.455 69 L N 4.116 125.102 121.223 -0.394 0.000 2.473 69 L HA 0.130 4.336 4.340 -0.223 0.000 0.268 69 L C 0.423 176.753 176.870 -0.901 0.000 1.215 69 L CA 0.274 54.828 54.840 -0.477 0.000 0.823 69 L CB 0.482 42.495 42.059 -0.077 0.000 1.099 69 L HN 0.602 nan 8.230 nan 0.000 0.483 70 H N 1.194 119.905 119.070 -0.599 0.000 2.930 70 H HA 0.337 4.759 4.556 -0.224 0.000 0.371 70 H C -1.248 173.728 175.328 -0.586 0.000 1.169 70 H CA -0.667 54.894 56.048 -0.812 0.000 1.157 70 H CB 2.247 30.870 29.762 -1.898 0.000 1.789 70 H HN 0.488 nan 8.280 nan 0.000 0.547 71 Q N 1.250 120.905 119.800 -0.242 0.000 2.365 71 Q HA 0.728 4.934 4.340 -0.223 0.000 0.269 71 Q C -1.749 174.181 176.000 -0.116 0.000 1.061 71 Q CA -0.966 54.622 55.803 -0.357 0.000 0.816 71 Q CB 2.288 30.784 28.738 -0.403 0.000 1.325 71 Q HN 0.784 nan 8.270 nan 0.000 0.446 72 A N 3.945 126.698 122.820 -0.110 0.000 2.549 72 A HA 0.745 4.931 4.320 -0.223 0.000 0.297 72 A C -2.806 174.732 177.584 -0.077 0.000 1.061 72 A CA -1.278 50.762 52.037 0.006 0.000 0.690 72 A CB 1.690 20.799 19.000 0.182 0.000 1.287 72 A HN 0.660 nan 8.150 nan 0.000 0.402 73 P HA 0.462 nan 4.420 nan 0.000 0.274 73 P C -0.366 176.888 177.300 -0.077 0.000 1.260 73 P CA 0.196 63.258 63.100 -0.062 0.000 0.793 73 P CB 0.882 32.559 31.700 -0.039 0.000 1.048 74 T N -0.599 113.914 114.554 -0.068 0.000 2.916 74 T HA 0.407 4.623 4.350 -0.223 0.000 0.305 74 T C 1.080 175.746 174.700 -0.058 0.000 1.119 74 T CA 0.013 62.064 62.100 -0.081 0.000 1.008 74 T CB 1.557 70.380 68.868 -0.075 0.000 1.129 74 T HN 0.343 nan 8.240 nan 0.000 0.480 75 A N 1.482 124.262 122.820 -0.067 0.000 2.131 75 A HA -0.069 4.117 4.320 -0.223 0.000 0.220 75 A C 1.895 179.460 177.584 -0.031 0.000 1.158 75 A CA 1.363 53.371 52.037 -0.049 0.000 0.665 75 A CB -0.293 18.674 19.000 -0.056 0.000 0.795 75 A HN 0.718 nan 8.150 nan 0.000 0.460 76 R N -2.306 118.178 120.500 -0.027 0.000 2.362 76 R HA 0.263 4.470 4.340 -0.223 0.000 0.227 76 R C 1.309 177.611 176.300 0.003 0.000 0.905 76 R CA 0.571 56.665 56.100 -0.009 0.000 1.067 76 R CB 0.284 30.583 30.300 -0.002 0.000 1.078 76 R HN 0.624 nan 8.270 nan 0.000 0.516 77 G N 0.316 109.115 108.800 -0.001 0.000 2.213 77 G HA2 -0.276 3.551 3.960 -0.223 0.000 0.226 77 G HA3 -0.276 3.551 3.960 -0.223 0.000 0.226 77 G C 0.207 175.121 174.900 0.024 0.000 0.992 77 G CA -0.046 45.061 45.100 0.011 0.000 0.632 77 G HN 0.477 nan 8.290 nan 0.000 0.511 78 A N -0.240 122.596 122.820 0.028 0.000 2.252 78 A HA 0.927 5.114 4.320 -0.223 0.000 0.305 78 A C 0.585 178.177 177.584 0.013 0.000 1.097 78 A CA 0.214 52.283 52.037 0.053 0.000 0.849 78 A CB 1.208 20.257 19.000 0.083 0.000 1.142 78 A HN 1.820 nan 8.150 nan 0.000 0.499 79 V N -1.366 118.556 119.914 0.013 0.000 2.732 79 V HA 0.810 4.796 4.120 -0.223 0.000 0.310 79 V C -0.108 175.873 176.094 -0.188 0.000 1.053 79 V CA -0.985 61.242 62.300 -0.122 0.000 0.957 79 V CB 1.431 33.123 31.823 -0.219 0.000 1.018 79 V HN 0.974 nan 8.190 nan 0.000 0.452 80 R N 2.134 122.453 120.500 -0.302 0.000 2.437 80 R HA 0.633 4.839 4.340 -0.223 0.000 0.310 80 R C -1.891 174.144 176.300 -0.441 0.000 0.955 80 R CA -0.569 55.383 56.100 -0.247 0.000 0.851 80 R CB 1.405 31.635 30.300 -0.118 0.000 1.161 80 R HN 0.741 nan 8.270 nan 0.000 0.446 81 F N 5.287 124.937 119.950 -0.500 0.000 2.427 81 F HA 0.509 4.901 4.527 -0.224 0.000 0.346 81 F C -0.191 175.388 175.800 -0.369 0.000 1.120 81 F CA -0.349 57.243 58.000 -0.680 0.000 1.033 81 F CB 1.099 39.178 39.000 -1.536 0.000 1.126 81 F HN 0.396 nan 8.300 nan 0.000 0.462 82 W N 2.582 123.837 121.300 -0.074 0.000 2.962 82 W HA 0.701 5.226 4.660 -0.224 0.000 0.341 82 W C -1.695 174.772 176.519 -0.087 0.000 1.155 82 W CA -2.079 55.271 57.345 0.008 0.000 1.165 82 W CB 0.922 30.469 29.460 0.146 0.000 1.435 82 W HN 0.735 nan 8.180 nan 0.000 0.546 83 C N 1.408 120.731 119.300 0.039 0.000 2.535 83 C HA 0.737 5.063 4.460 -0.223 0.000 0.319 83 C C -0.696 174.260 174.990 -0.056 0.000 1.171 83 C CA -0.324 58.544 59.018 -0.251 0.000 1.394 83 C CB 1.272 28.419 27.740 -0.988 0.000 1.990 83 C HN 0.719 nan 8.230 nan 0.000 0.466 84 S N 5.544 121.262 115.700 0.031 0.000 2.520 84 S HA 0.540 4.877 4.470 -0.223 0.000 0.324 84 S C -0.314 174.241 174.600 -0.076 0.000 1.069 84 S CA -0.489 57.711 58.200 0.000 0.000 1.121 84 S CB 0.014 63.276 63.200 0.103 0.000 0.971 84 S HN 0.805 nan 8.310 nan 0.000 0.463 85 L N 6.454 127.586 121.223 -0.152 0.000 2.525 85 L HA 0.216 4.422 4.340 -0.223 0.000 0.278 85 L C -1.529 175.281 176.870 -0.100 0.000 1.218 85 L CA -1.282 53.439 54.840 -0.198 0.000 0.878 85 L CB -0.080 41.806 42.059 -0.289 0.000 1.127 85 L HN 0.488 nan 8.230 nan 0.000 0.492 86 P HA -0.072 nan 4.420 nan 0.000 0.265 86 P C 0.613 177.904 177.300 -0.015 0.000 1.193 86 P CA -0.050 63.050 63.100 -0.000 0.000 0.765 86 P CB 0.810 32.542 31.700 0.054 0.000 0.823 87 T N 2.037 116.585 114.554 -0.011 0.000 2.848 87 T HA -0.223 3.993 4.350 -0.223 0.000 0.269 87 T C 1.682 176.376 174.700 -0.010 0.000 1.081 87 T CA 1.952 64.043 62.100 -0.016 0.000 1.125 87 T CB -0.455 68.406 68.868 -0.012 0.000 0.848 87 T HN 0.504 nan 8.240 nan 0.000 0.503 88 A N 0.702 123.526 122.820 0.006 0.000 2.016 88 A HA 0.037 4.223 4.320 -0.223 0.000 0.217 88 A C 1.751 179.346 177.584 0.018 0.000 1.162 88 A CA 1.287 53.332 52.037 0.013 0.000 0.662 88 A CB -0.065 18.951 19.000 0.027 0.000 0.812 88 A HN 0.559 nan 8.150 nan 0.000 0.450 89 D N -0.223 120.191 120.400 0.023 0.000 2.358 89 D HA 0.056 4.562 4.640 -0.223 0.000 0.224 89 D C 0.607 176.900 176.300 -0.011 0.000 1.123 89 D CA 1.093 55.112 54.000 0.031 0.000 0.833 89 D CB 0.128 40.981 40.800 0.088 0.000 0.946 89 D HN 0.533 nan 8.370 nan 0.000 0.505 90 T N -2.735 111.808 114.554 -0.018 0.000 3.516 90 T HA 0.096 4.312 4.350 -0.223 0.000 0.300 90 T C 0.858 175.549 174.700 -0.015 0.000 0.995 90 T CA -0.484 61.610 62.100 -0.011 0.000 0.982 90 T CB -0.319 68.532 68.868 -0.028 0.000 1.199 90 T HN -0.081 nan 8.240 nan 0.000 0.481 91 S N 0.628 116.307 115.700 -0.036 0.000 2.575 91 S HA 0.538 4.874 4.470 -0.223 0.000 0.237 91 S C 0.519 175.033 174.600 -0.143 0.000 0.975 91 S CA -0.038 58.116 58.200 -0.076 0.000 0.960 91 S CB -0.246 62.920 63.200 -0.057 0.000 0.822 91 S HN 0.866 nan 8.310 nan 0.000 0.472 92 S N -0.248 115.367 115.700 -0.141 0.000 2.615 92 S HA 0.692 5.028 4.470 -0.223 0.000 0.269 92 S C -0.999 173.559 174.600 -0.070 0.000 1.161 92 S CA -0.758 57.310 58.200 -0.220 0.000 0.817 92 S CB 0.069 63.210 63.200 -0.098 0.000 1.131 92 S HN -0.004 nan 8.310 nan 0.000 0.467 93 F N 1.418 121.388 119.950 0.033 0.000 2.713 93 F HA 0.393 4.734 4.527 -0.310 0.000 0.294 93 F C 0.513 176.338 175.800 0.040 0.000 1.152 93 F CA -1.286 56.746 58.000 0.052 0.000 1.385 93 F CB -0.325 38.730 39.000 0.092 0.000 0.981 93 F HN 0.332 nan 8.300 nan 0.000 0.514 94 V N 2.352 122.361 119.914 0.158 0.000 2.740 94 V HA 0.067 4.053 4.120 -0.223 0.000 0.303 94 V C -1.770 174.310 176.094 -0.022 0.000 1.054 94 V CA -1.442 60.897 62.300 0.065 0.000 1.106 94 V CB 0.291 32.128 31.823 0.023 0.000 0.957 94 V HN 0.045 nan 8.190 nan 0.000 0.486 95 P HA 0.128 nan 4.420 nan 0.000 0.266 95 P C -0.914 176.269 177.300 -0.195 0.000 1.195 95 P CA -0.052 62.828 63.100 -0.368 0.000 0.768 95 P CB 0.299 31.782 31.700 -0.361 0.000 0.838 96 L N 3.081 124.197 121.223 -0.179 0.000 2.313 96 L HA 0.368 4.575 4.340 -0.223 0.000 0.283 96 L C 0.582 177.418 176.870 -0.058 0.000 1.013 96 L CA -0.174 54.620 54.840 -0.076 0.000 0.816 96 L CB 1.167 43.213 42.059 -0.023 0.000 1.236 96 L HN 0.437 nan 8.230 nan 0.000 0.419 97 E N 4.016 124.164 120.200 -0.086 0.000 2.146 97 E HA 0.510 4.727 4.350 -0.223 0.000 0.282 97 E C -1.244 175.381 176.600 0.042 0.000 0.989 97 E CA -0.511 55.873 56.400 -0.028 0.000 0.799 97 E CB 1.175 30.809 29.700 -0.111 0.000 1.088 97 E HN 0.446 nan 8.360 nan 0.000 0.397 98 L N 4.270 125.586 121.223 0.154 0.000 2.334 98 L HA 0.626 4.832 4.340 -0.223 0.000 0.276 98 L C -0.066 176.870 176.870 0.109 0.000 1.014 98 L CA -0.854 54.033 54.840 0.079 0.000 0.815 98 L CB 1.817 43.880 42.059 0.006 0.000 1.268 98 L HN 0.408 nan 8.230 nan 0.000 0.428 99 R N 2.156 122.609 120.500 -0.079 0.000 2.531 99 R HA 0.561 4.767 4.340 -0.223 0.000 0.293 99 R C -2.026 174.093 176.300 -0.301 0.000 1.124 99 R CA -0.442 55.520 56.100 -0.230 0.000 0.945 99 R CB 1.998 32.020 30.300 -0.464 0.000 1.195 99 R HN 0.453 nan 8.270 nan 0.000 0.433 100 V N 4.241 124.010 119.914 -0.241 0.000 2.347 100 V HA 0.463 4.449 4.120 -0.223 0.000 0.280 100 V C 0.031 176.030 176.094 -0.159 0.000 1.021 100 V CA -0.367 61.805 62.300 -0.214 0.000 0.847 100 V CB 1.508 33.141 31.823 -0.317 0.000 0.990 100 V HN 0.912 nan 8.190 nan 0.000 0.444 101 T N 2.227 116.725 114.554 -0.093 0.000 2.906 101 T HA 0.833 5.049 4.350 -0.223 0.000 0.295 101 T C -0.034 174.704 174.700 0.063 0.000 1.061 101 T CA -0.361 61.705 62.100 -0.057 0.000 1.000 101 T CB 1.896 70.699 68.868 -0.108 0.000 1.103 101 T HN 0.948 nan 8.240 nan 0.000 0.486 102 A N 1.313 124.169 122.820 0.060 0.000 2.507 102 A HA 0.586 4.773 4.320 -0.223 0.000 0.235 102 A C 1.868 179.418 177.584 -0.057 0.000 1.070 102 A CA 0.018 52.059 52.037 0.006 0.000 0.768 102 A CB -0.713 18.249 19.000 -0.062 0.000 1.011 102 A HN 1.714 nan 8.150 nan 0.000 0.502 103 A N 1.003 123.741 122.820 -0.136 0.000 2.139 103 A HA -0.055 4.132 4.320 -0.223 0.000 0.221 103 A C 2.111 179.648 177.584 -0.078 0.000 1.159 103 A CA 2.206 54.188 52.037 -0.092 0.000 0.662 103 A CB -0.759 18.169 19.000 -0.120 0.000 0.796 103 A HN 1.693 nan 8.150 nan 0.000 0.463 104 S N -2.937 112.712 115.700 -0.086 0.000 2.548 104 S HA 0.410 4.747 4.470 -0.223 0.000 0.215 104 S C 1.380 175.941 174.600 -0.065 0.000 0.976 104 S CA 1.001 59.159 58.200 -0.069 0.000 0.908 104 S CB 0.084 63.244 63.200 -0.068 0.000 0.781 104 S HN 1.822 nan 8.310 nan 0.000 0.519 105 G N 0.798 109.557 108.800 -0.068 0.000 2.179 105 G HA2 -0.070 3.757 3.960 -0.223 0.000 0.220 105 G HA3 -0.070 3.757 3.960 -0.223 0.000 0.220 105 G C 0.246 175.099 174.900 -0.077 0.000 0.990 105 G CA -0.248 44.805 45.100 -0.077 0.000 0.646 105 G HN 1.280 nan 8.290 nan 0.000 0.517 106 A N 2.237 125.018 122.820 -0.064 0.000 2.491 106 A HA 0.585 4.772 4.320 -0.223 0.000 0.261 106 A C -1.023 176.519 177.584 -0.069 0.000 1.101 106 A CA -0.265 51.736 52.037 -0.061 0.000 0.772 106 A CB 0.092 19.064 19.000 -0.047 0.000 1.043 106 A HN 0.323 nan 8.150 nan 0.000 0.501 107 P HA 0.157 nan 4.420 nan 0.000 0.268 107 P C -0.099 177.115 177.300 -0.144 0.000 1.205 107 P CA 0.128 63.159 63.100 -0.115 0.000 0.771 107 P CB 1.200 32.837 31.700 -0.104 0.000 0.858 108 R N 1.479 121.862 120.500 -0.196 0.000 2.840 108 R HA 0.178 4.384 4.340 -0.223 0.000 0.173 108 R C -0.103 175.806 176.300 -0.651 0.000 0.791 108 R CA 0.334 56.215 56.100 -0.365 0.000 1.069 108 R CB 0.500 30.637 30.300 -0.272 0.000 1.537 108 R HN 0.440 nan 8.270 nan 0.000 0.609 109 Y N 0.166 120.321 120.300 -0.241 0.000 2.421 109 Y HA 0.452 4.868 4.550 -0.223 0.000 0.339 109 Y C -0.847 175.018 175.900 -0.058 0.000 0.996 109 Y CA -0.749 57.252 58.100 -0.165 0.000 1.046 109 Y CB 1.949 40.265 38.460 -0.240 0.000 1.226 109 Y HN 0.012 nan 8.280 nan 0.000 0.445 110 H N 3.953 123.037 119.070 0.023 0.000 3.017 110 H HA 0.693 5.115 4.556 -0.223 0.000 0.340 110 H C -1.010 174.349 175.328 0.051 0.000 1.014 110 H CA -0.870 55.192 56.048 0.023 0.000 1.341 110 H CB 1.286 31.044 29.762 -0.007 0.000 1.739 110 H HN 0.907 nan 8.280 nan 0.000 0.506 111 R N 2.469 123.142 120.500 0.289 0.000 2.826 111 R HA 0.572 4.779 4.340 -0.223 0.000 0.269 111 R C -2.173 174.201 176.300 0.123 0.000 1.031 111 R CA -0.923 55.251 56.100 0.124 0.000 0.900 111 R CB 1.125 31.495 30.300 0.116 0.000 1.318 111 R HN 0.166 nan 8.270 nan 0.000 0.447 112 V N 1.167 121.126 119.914 0.075 0.000 2.769 112 V HA 0.631 4.617 4.120 -0.223 0.000 0.312 112 V C -0.624 175.505 176.094 0.058 0.000 1.061 112 V CA -0.856 61.471 62.300 0.045 0.000 0.931 112 V CB 1.953 33.792 31.823 0.028 0.000 1.010 112 V HN 0.505 nan 8.190 nan 0.000 0.433 113 I N 2.508 123.071 120.570 -0.012 0.000 2.656 113 I HA 0.436 4.472 4.170 -0.223 0.000 0.292 113 I C -1.193 174.860 176.117 -0.106 0.000 1.144 113 I CA -0.582 60.736 61.300 0.031 0.000 1.038 113 I CB 2.176 40.214 38.000 0.063 0.000 1.244 113 I HN 0.702 nan 8.210 nan 0.000 0.420 114 H N 5.589 124.670 119.070 0.017 0.000 2.638 114 H HA 0.442 4.861 4.556 -0.228 0.000 0.303 114 H C 1.265 176.564 175.328 -0.048 0.000 1.034 114 H CA -0.494 55.550 56.048 -0.008 0.000 1.225 114 H CB 1.480 31.216 29.762 -0.043 0.000 1.394 114 H HN 0.446 nan 8.280 nan 0.000 0.477 115 I N 1.386 121.997 120.570 0.068 0.000 2.367 115 I HA -0.388 3.649 4.170 -0.223 0.000 0.256 115 I C 1.804 177.835 176.117 -0.144 0.000 1.132 115 I CA 1.345 62.666 61.300 0.036 0.000 1.397 115 I CB -0.114 37.994 38.000 0.181 0.000 1.074 115 I HN 0.703 nan 8.210 nan 0.000 0.435 116 N N 0.936 119.375 118.700 -0.434 0.000 2.521 116 N HA -0.149 4.457 4.740 -0.223 0.000 0.188 116 N C 0.921 176.333 175.510 -0.164 0.000 1.146 116 N CA 0.763 53.495 53.050 -0.529 0.000 0.893 116 N CB -0.185 37.741 38.487 -0.935 0.000 0.975 116 N HN 0.556 nan 8.380 nan 0.000 0.451 117 E N 0.100 120.237 120.200 -0.105 0.000 2.526 117 E HA 0.083 4.299 4.350 -0.223 0.000 0.208 117 E C 0.111 176.650 176.600 -0.103 0.000 0.997 117 E CA -0.014 56.331 56.400 -0.093 0.000 0.961 117 E CB 0.937 30.596 29.700 -0.069 0.000 1.030 117 E HN 0.299 nan 8.360 nan 0.000 0.483 118 V N -1.183 118.710 119.914 -0.036 0.000 2.647 118 V HA 0.324 4.310 4.120 -0.223 0.000 0.305 118 V C 0.037 176.210 176.094 0.132 0.000 1.162 118 V CA -0.812 61.535 62.300 0.078 0.000 1.248 118 V CB 0.096 32.075 31.823 0.260 0.000 1.508 118 V HN -0.191 nan 8.190 nan 0.000 0.647 119 V N 2.011 121.893 119.914 -0.053 0.000 2.715 119 V HA 0.409 4.395 4.120 -0.223 0.000 0.299 119 V C 0.195 176.332 176.094 0.071 0.000 1.054 119 V CA -0.024 62.259 62.300 -0.029 0.000 1.077 119 V CB 1.545 33.261 31.823 -0.178 0.000 0.972 119 V HN 0.691 nan 8.190 nan 0.000 0.484 120 L N 5.305 126.598 121.223 0.117 0.000 2.490 120 L HA 0.360 4.566 4.340 -0.223 0.000 0.261 120 L C -0.908 175.967 176.870 0.009 0.000 1.232 120 L CA -0.505 54.371 54.840 0.059 0.000 0.892 120 L CB 0.876 42.911 42.059 -0.040 0.000 1.085 120 L HN 0.488 nan 8.230 nan 0.000 0.491 121 L N 1.477 122.689 121.223 -0.018 0.000 2.479 121 L HA 0.163 4.369 4.340 -0.223 0.000 0.270 121 L C 0.726 177.591 176.870 -0.009 0.000 1.236 121 L CA 0.534 55.367 54.840 -0.011 0.000 0.823 121 L CB -0.043 41.997 42.059 -0.032 0.000 1.098 121 L HN 0.397 nan 8.230 nan 0.000 0.500 122 D N -0.013 120.396 120.400 0.016 0.000 2.358 122 D HA 0.363 4.870 4.640 -0.223 0.000 0.244 122 D C 0.014 176.330 176.300 0.026 0.000 1.163 122 D CA -0.172 53.838 54.000 0.017 0.000 0.945 122 D CB 0.909 41.732 40.800 0.038 0.000 1.152 122 D HN 0.675 nan 8.370 nan 0.000 0.451 123 A N 1.616 124.451 122.820 0.024 0.000 2.425 123 A HA 0.359 4.545 4.320 -0.223 0.000 0.242 123 A C -2.115 175.528 177.584 0.097 0.000 1.077 123 A CA -0.756 51.307 52.037 0.043 0.000 0.781 123 A CB -0.397 18.627 19.000 0.040 0.000 1.020 123 A HN 0.308 nan 8.150 nan 0.000 0.494 124 P HA 0.298 nan 4.420 nan 0.000 0.271 124 P C -0.383 177.018 177.300 0.168 0.000 1.238 124 P CA 0.109 63.336 63.100 0.211 0.000 0.794 124 P CB 0.495 32.290 31.700 0.159 0.000 0.959 125 V N -4.379 115.659 119.914 0.207 0.000 3.182 125 V HA 0.854 4.840 4.120 -0.223 0.000 0.308 125 V C 0.386 176.588 176.094 0.180 0.000 1.240 125 V CA -0.438 61.958 62.300 0.160 0.000 1.063 125 V CB 0.947 32.841 31.823 0.120 0.000 1.076 125 V HN 0.813 nan 8.190 nan 0.000 0.446 126 G N 0.842 109.722 108.800 0.133 0.000 2.295 126 G HA2 -0.138 3.688 3.960 -0.223 0.000 0.287 126 G HA3 -0.138 3.688 3.960 -0.223 0.000 0.287 126 G C -0.575 174.416 174.900 0.151 0.000 1.055 126 G CA 0.559 45.730 45.100 0.118 0.000 0.922 126 G HN 1.657 nan 8.290 nan 0.000 0.503 127 L N 0.356 121.678 121.223 0.164 0.000 2.367 127 L HA 0.702 4.908 4.340 -0.223 0.000 0.275 127 L C 0.088 177.037 176.870 0.133 0.000 1.129 127 L CA -0.381 54.574 54.840 0.191 0.000 0.839 127 L CB 1.573 43.733 42.059 0.168 0.000 1.133 127 L HN 0.213 nan 8.230 nan 0.000 0.453 128 V N 4.269 124.254 119.914 0.118 0.000 2.888 128 V HA 0.790 4.777 4.120 -0.223 0.000 0.309 128 V C -0.496 175.618 176.094 0.033 0.000 1.114 128 V CA -0.469 61.873 62.300 0.070 0.000 0.940 128 V CB 1.674 33.523 31.823 0.043 0.000 1.021 128 V HN 0.957 nan 8.190 nan 0.000 0.426 129 A N 4.422 127.252 122.820 0.017 0.000 2.323 129 A HA 0.738 4.925 4.320 -0.223 0.000 0.305 129 A C -0.246 177.320 177.584 -0.029 0.000 1.275 129 A CA -0.633 51.367 52.037 -0.062 0.000 0.804 129 A CB 0.619 19.542 19.000 -0.128 0.000 1.152 129 A HN 0.786 nan 8.150 nan 0.000 0.487 130 R N 1.479 121.953 120.500 -0.044 0.000 2.297 130 R HA 0.349 4.556 4.340 -0.223 0.000 0.308 130 R C -0.948 175.337 176.300 -0.024 0.000 1.029 130 R CA -0.772 55.315 56.100 -0.022 0.000 0.929 130 R CB 1.438 31.724 30.300 -0.024 0.000 1.046 130 R HN 0.543 nan 8.270 nan 0.000 0.461 131 L N 3.321 124.546 121.223 0.003 0.000 2.328 131 L HA 0.261 4.468 4.340 -0.223 0.000 0.280 131 L C 0.150 177.028 176.870 0.015 0.000 1.111 131 L CA 0.403 55.252 54.840 0.014 0.000 0.909 131 L CB 0.848 42.929 42.059 0.037 0.000 1.277 131 L HN 0.798 nan 8.230 nan 0.000 0.433 132 A N 3.422 126.248 122.820 0.010 0.000 2.630 132 A HA 0.296 4.482 4.320 -0.223 0.000 0.290 132 A C 0.224 177.818 177.584 0.017 0.000 1.267 132 A CA -0.234 51.806 52.037 0.006 0.000 0.950 132 A CB -0.298 18.694 19.000 -0.012 0.000 1.144 132 A HN 0.623 nan 8.150 nan 0.000 0.527 133 D N 1.019 121.449 120.400 0.049 0.000 2.429 133 D HA 0.155 4.661 4.640 -0.223 0.000 0.255 133 D C -0.265 176.086 176.300 0.084 0.000 1.257 133 D CA -0.122 53.923 54.000 0.076 0.000 0.890 133 D CB 0.302 41.204 40.800 0.170 0.000 1.267 133 D HN 0.452 nan 8.370 nan 0.000 0.521 137 H N 0.346 119.400 119.070 -0.026 0.000 2.683 137 H HA 0.595 5.017 4.556 -0.223 0.000 0.339 137 H C 0.027 175.321 175.328 -0.058 0.000 1.081 137 H CA -0.040 55.981 56.048 -0.045 0.000 1.432 137 H CB 1.750 31.488 29.762 -0.041 0.000 1.462 137 H HN 0.253 nan 8.280 nan 0.000 0.557 138 V N 3.914 123.828 119.914 -0.001 0.000 2.667 138 V HA 0.321 4.307 4.120 -0.223 0.000 0.308 138 V C -0.198 175.834 176.094 -0.103 0.000 1.048 138 V CA -0.825 61.427 62.300 -0.081 0.000 0.928 138 V CB 2.181 33.886 31.823 -0.197 0.000 1.004 138 V HN 0.497 nan 8.190 nan 0.000 0.444 139 V N 5.161 125.006 119.914 -0.115 0.000 2.495 139 V HA 0.536 4.522 4.120 -0.223 0.000 0.298 139 V C -0.406 175.601 176.094 -0.145 0.000 1.031 139 V CA -0.482 61.753 62.300 -0.108 0.000 0.871 139 V CB 1.661 33.438 31.823 -0.077 0.000 0.988 139 V HN 0.600 nan 8.190 nan 0.000 0.432 140 L N 5.750 126.903 121.223 -0.117 0.000 2.365 140 L HA 0.733 4.939 4.340 -0.223 0.000 0.273 140 L C -0.255 176.596 176.870 -0.031 0.000 1.000 140 L CA -0.672 54.143 54.840 -0.042 0.000 0.819 140 L CB 2.025 44.111 42.059 0.044 0.000 1.284 140 L HN 0.556 nan 8.230 nan 0.000 0.418 141 R N 2.246 122.745 120.500 -0.001 0.000 2.673 141 R HA 0.632 4.839 4.340 -0.223 0.000 0.281 141 R C -1.569 174.749 176.300 0.031 0.000 0.991 141 R CA -0.767 55.214 56.100 -0.198 0.000 0.896 141 R CB 2.518 32.711 30.300 -0.178 0.000 1.201 141 R HN 0.694 nan 8.270 nan 0.000 0.457 142 W N 1.453 122.703 121.300 -0.083 0.000 3.069 142 W HA 0.714 5.238 4.660 -0.227 0.000 0.390 142 W C -1.934 174.556 176.519 -0.048 0.000 1.130 142 W CA -1.043 56.271 57.345 -0.053 0.000 1.138 142 W CB 0.663 30.093 29.460 -0.050 0.000 1.497 142 W HN 0.293 nan 8.180 nan 0.000 0.600 143 L N 0.989 122.406 121.223 0.323 0.000 2.333 143 L HA 0.627 4.834 4.340 -0.223 0.000 0.263 143 L C -2.331 174.772 176.870 0.387 0.000 1.014 143 L CA -2.296 52.668 54.840 0.207 0.000 0.820 143 L CB 2.326 44.470 42.059 0.142 0.000 1.352 143 L HN 0.060 nan 8.230 nan 0.000 0.421 144 P HA 0.218 nan 4.420 nan 0.000 0.274 144 P C -2.619 174.846 177.300 0.276 0.000 1.256 144 P CA -1.453 61.898 63.100 0.419 0.000 0.795 144 P CB -0.096 31.805 31.700 0.334 0.000 1.038 145 P HA 0.104 nan 4.420 nan 0.000 0.262 145 P C -2.287 175.081 177.300 0.113 0.000 1.199 145 P CA -0.519 62.667 63.100 0.144 0.000 0.763 145 P CB -0.966 30.793 31.700 0.098 0.000 0.790 146 P HA -0.084 nan 4.420 nan 0.000 0.263 146 P C -0.367 176.967 177.300 0.057 0.000 1.175 146 P CA 0.642 63.786 63.100 0.074 0.000 0.761 146 P CB -0.007 31.731 31.700 0.062 0.000 0.794 147 E N -0.536 119.694 120.200 0.051 0.000 2.240 147 E HA -0.166 4.051 4.350 -0.223 0.000 0.194 147 E C -0.815 175.806 176.600 0.035 0.000 1.385 147 E CA 0.577 57.000 56.400 0.038 0.000 0.686 147 E CB -2.038 27.679 29.700 0.028 0.000 1.125 147 E HN 0.365 nan 8.360 nan 0.000 0.359 148 T N 1.365 115.945 114.554 0.043 0.000 2.937 148 T HA 0.392 4.608 4.350 -0.223 0.000 0.297 148 T C -2.068 172.655 174.700 0.038 0.000 0.991 148 T CA -1.174 60.945 62.100 0.031 0.000 0.990 148 T CB 1.862 70.755 68.868 0.043 0.000 0.991 148 T HN 0.053 nan 8.240 nan 0.000 0.440 149 P HA 0.262 nan 4.420 nan 0.000 0.274 149 P C -0.066 177.268 177.300 0.056 0.000 1.256 149 P CA -0.488 62.631 63.100 0.033 0.000 0.795 149 P CB 0.412 32.121 31.700 0.015 0.000 1.038 150 M N -0.487 119.164 119.600 0.085 0.000 2.460 150 M HA -0.187 4.159 4.480 -0.223 0.000 0.182 150 M C 1.094 177.527 176.300 0.223 0.000 0.903 150 M CA 0.973 56.362 55.300 0.148 0.000 0.555 150 M CB -2.022 30.565 32.600 -0.021 0.000 1.106 150 M HN 0.592 nan 8.290 nan 0.000 0.867 151 T N -4.591 110.074 114.554 0.186 0.000 2.929 151 T HA -0.092 4.124 4.350 -0.223 0.000 0.271 151 T C 1.499 176.337 174.700 0.229 0.000 1.085 151 T CA 1.591 63.808 62.100 0.195 0.000 1.125 151 T CB -0.084 68.887 68.868 0.172 0.000 0.874 151 T HN 0.596 nan 8.240 nan 0.000 0.494 152 S N 0.982 116.824 115.700 0.237 0.000 2.481 152 S HA -0.025 4.311 4.470 -0.223 0.000 0.231 152 S C 1.412 176.074 174.600 0.102 0.000 0.996 152 S CA 0.747 59.043 58.200 0.161 0.000 0.942 152 S CB -0.379 62.885 63.200 0.106 0.000 0.768 152 S HN 0.732 nan 8.310 nan 0.000 0.520 153 H N 0.286 119.415 119.070 0.098 0.000 2.562 153 H HA 0.356 4.790 4.556 -0.203 0.000 0.267 153 H C 0.369 175.725 175.328 0.046 0.000 0.959 153 H CA -0.155 55.941 56.048 0.079 0.000 1.204 153 H CB -0.012 29.824 29.762 0.124 0.000 1.430 153 H HN 0.309 nan 8.280 nan 0.000 0.545 154 I N 1.934 122.595 120.570 0.153 0.000 2.556 154 I HA 0.082 4.118 4.170 -0.223 0.000 0.284 154 I C 0.114 176.196 176.117 -0.059 0.000 1.114 154 I CA -0.095 61.186 61.300 -0.031 0.000 1.418 154 I CB 0.529 38.470 38.000 -0.098 0.000 1.394 154 I HN -0.001 nan 8.210 nan 0.000 0.552 155 R N 5.023 125.425 120.500 -0.162 0.000 2.732 155 R HA 0.607 4.813 4.340 -0.223 0.000 0.278 155 R C -1.400 174.890 176.300 -0.017 0.000 0.976 155 R CA -0.796 55.322 56.100 0.030 0.000 0.963 155 R CB 1.236 31.569 30.300 0.055 0.000 1.150 155 R HN 0.298 nan 8.270 nan 0.000 0.478 156 Y N -0.562 119.945 120.300 0.345 0.000 2.562 156 Y HA 0.509 4.929 4.550 -0.218 0.000 0.343 156 Y C -0.152 175.876 175.900 0.213 0.000 1.025 156 Y CA -0.927 57.362 58.100 0.315 0.000 1.082 156 Y CB 2.024 40.602 38.460 0.197 0.000 1.264 156 Y HN 0.449 nan 8.280 nan 0.000 0.478 157 E N 1.181 121.463 120.200 0.136 0.000 2.241 157 E HA 0.617 4.833 4.350 -0.223 0.000 0.263 157 E C -2.026 174.608 176.600 0.058 0.000 0.882 157 E CA -0.585 55.772 56.400 -0.073 0.000 0.769 157 E CB 1.553 30.872 29.700 -0.634 0.000 1.185 157 E HN 0.470 nan 8.360 nan 0.000 0.415 158 V N 4.208 124.158 119.914 0.059 0.000 2.472 158 V HA 0.265 4.251 4.120 -0.223 0.000 0.290 158 V C -0.066 176.042 176.094 0.023 0.000 1.037 158 V CA -0.623 61.696 62.300 0.031 0.000 0.908 158 V CB 1.620 33.438 31.823 -0.008 0.000 0.985 158 V HN 0.723 nan 8.190 nan 0.000 0.454 159 D N 3.238 123.568 120.400 -0.117 0.000 2.217 159 D HA 0.482 4.988 4.640 -0.223 0.000 0.243 159 D C -0.865 175.352 176.300 -0.138 0.000 1.054 159 D CA -0.234 53.584 54.000 -0.303 0.000 0.838 159 D CB 2.220 42.456 40.800 -0.939 0.000 1.162 159 D HN 0.473 nan 8.370 nan 0.000 0.472 160 V N 1.011 120.874 119.914 -0.085 0.000 2.380 160 V HA 0.612 4.598 4.120 -0.223 0.000 0.286 160 V C -0.511 175.550 176.094 -0.054 0.000 1.015 160 V CA -0.598 61.690 62.300 -0.021 0.000 0.834 160 V CB 1.013 32.906 31.823 0.115 0.000 1.009 160 V HN 0.376 nan 8.190 nan 0.000 0.428 161 S N 3.239 118.849 115.700 -0.150 0.000 2.600 161 S HA 1.014 5.350 4.470 -0.223 0.000 0.300 161 S C -0.031 174.418 174.600 -0.251 0.000 1.087 161 S CA -0.170 57.928 58.200 -0.170 0.000 0.965 161 S CB 1.918 64.981 63.200 -0.228 0.000 1.089 161 S HN 1.672 nan 8.310 nan 0.000 0.496 162 A N 0.659 123.283 122.820 -0.328 0.000 2.572 162 A HA 0.908 5.094 4.320 -0.223 0.000 0.295 162 A C -0.242 177.143 177.584 -0.332 0.000 1.072 162 A CA -0.501 51.216 52.037 -0.533 0.000 0.691 162 A CB 1.385 19.796 19.000 -0.981 0.000 1.291 162 A HN 0.986 nan 8.150 nan 0.000 0.404 166 A N 0.284 123.068 122.820 -0.060 0.000 2.519 166 A HA 0.480 4.667 4.320 -0.223 0.000 0.275 166 A C 1.424 178.963 177.584 -0.075 0.000 1.082 166 A CA 1.373 53.374 52.037 -0.060 0.000 0.841 166 A CB -0.921 18.051 19.000 -0.046 0.000 0.984 166 A HN 2.022 nan 8.150 nan 0.000 0.531 167 G N 1.315 110.060 108.800 -0.092 0.000 2.466 167 G HA2 0.432 4.258 3.960 -0.223 0.000 0.279 167 G HA3 0.432 4.258 3.960 -0.223 0.000 0.279 167 G C 0.307 175.148 174.900 -0.097 0.000 1.410 167 G CA 0.540 45.569 45.100 -0.119 0.000 1.065 167 G HN 1.459 nan 8.290 nan 0.000 0.547 168 S N -2.730 112.905 115.700 -0.108 0.000 2.567 168 S HA 0.528 4.864 4.470 -0.223 0.000 0.270 168 S C -1.116 173.439 174.600 -0.074 0.000 1.152 168 S CA -0.015 58.142 58.200 -0.071 0.000 0.835 168 S CB 1.345 64.518 63.200 -0.045 0.000 1.115 168 S HN 1.754 nan 8.310 nan 0.000 0.459 169 V N 0.915 120.796 119.914 -0.054 0.000 2.925 169 V HA 0.850 4.836 4.120 -0.223 0.000 0.311 169 V C -1.334 174.743 176.094 -0.029 0.000 1.104 169 V CA -0.485 61.778 62.300 -0.062 0.000 0.954 169 V CB 1.568 33.330 31.823 -0.102 0.000 1.022 169 V HN 0.948 nan 8.190 nan 0.000 0.427 170 Q N 2.307 122.096 119.800 -0.019 0.000 2.456 170 Q HA 0.691 4.897 4.340 -0.223 0.000 0.283 170 Q C -1.417 174.581 176.000 -0.004 0.000 1.084 170 Q CA -1.083 54.722 55.803 0.002 0.000 0.801 170 Q CB 3.033 31.788 28.738 0.028 0.000 1.434 170 Q HN 0.724 nan 8.270 nan 0.000 0.419 171 R N 0.565 121.073 120.500 0.013 0.000 2.711 171 R HA 0.679 4.885 4.340 -0.223 0.000 0.284 171 R C -1.234 175.092 176.300 0.042 0.000 0.968 171 R CA -0.809 55.305 56.100 0.022 0.000 0.924 171 R CB 1.878 32.192 30.300 0.024 0.000 1.162 171 R HN 0.394 nan 8.270 nan 0.000 0.465 172 V N 2.188 122.134 119.914 0.055 0.000 2.447 172 V HA 0.208 4.194 4.120 -0.223 0.000 0.292 172 V C -0.312 175.843 176.094 0.102 0.000 1.021 172 V CA -0.915 61.430 62.300 0.076 0.000 0.850 172 V CB 1.851 33.722 31.823 0.080 0.000 1.005 172 V HN 0.574 nan 8.190 nan 0.000 0.426 173 E N 4.426 124.695 120.200 0.115 0.000 2.344 173 E HA 0.398 4.614 4.350 -0.223 0.000 0.270 173 E C -0.648 176.067 176.600 0.192 0.000 1.021 173 E CA 0.020 56.515 56.400 0.159 0.000 0.887 173 E CB 0.642 30.430 29.700 0.147 0.000 0.997 173 E HN 0.415 nan 8.360 nan 0.000 0.429 174 I N 5.333 126.063 120.570 0.267 0.000 2.410 174 I HA 0.248 4.285 4.170 -0.223 0.000 0.286 174 I C -0.747 175.562 176.117 0.319 0.000 1.009 174 I CA -0.742 60.744 61.300 0.310 0.000 1.111 174 I CB 0.550 38.822 38.000 0.454 0.000 1.262 174 I HN 0.298 nan 8.210 nan 0.000 0.443 175 L N 4.492 125.850 121.223 0.225 0.000 2.335 175 L HA 0.507 4.713 4.340 -0.223 0.000 0.268 175 L C 1.189 178.156 176.870 0.161 0.000 1.016 175 L CA -0.458 54.492 54.840 0.183 0.000 0.805 175 L CB 0.392 42.522 42.059 0.119 0.000 1.311 175 L HN 0.625 nan 8.230 nan 0.000 0.456 176 E N 0.420 120.687 120.200 0.111 0.000 3.253 176 E HA -0.289 3.928 4.350 -0.223 0.000 0.284 176 E C 0.871 177.536 176.600 0.107 0.000 0.958 176 E CA 0.695 57.136 56.400 0.069 0.000 0.917 176 E CB -1.304 28.420 29.700 0.040 0.000 1.466 176 E HN 1.105 nan 8.360 nan 0.000 0.455 177 G N 0.350 109.278 108.800 0.214 0.000 2.144 177 G HA2 -0.331 3.496 3.960 -0.223 0.000 0.218 177 G HA3 -0.331 3.496 3.960 -0.223 0.000 0.218 177 G C 0.088 175.135 174.900 0.245 0.000 0.988 177 G CA 0.110 45.387 45.100 0.295 0.000 0.659 177 G HN 0.189 nan 8.290 nan 0.000 0.522 178 R N 0.962 121.563 120.500 0.168 0.000 2.442 178 R HA 0.405 4.611 4.340 -0.223 0.000 0.291 178 R C 1.084 177.272 176.300 -0.188 0.000 1.069 178 R CA 0.786 56.882 56.100 -0.006 0.000 1.022 178 R CB 0.379 30.672 30.300 -0.012 0.000 0.976 178 R HN 0.349 nan 8.270 nan 0.000 0.443 179 T N -0.415 113.835 114.554 -0.507 0.000 3.221 179 T HA 0.250 4.466 4.350 -0.223 0.000 0.246 179 T C 0.023 173.595 174.700 -1.880 0.000 0.952 179 T CA -0.547 60.770 62.100 -1.305 0.000 0.994 179 T CB -0.136 68.176 68.868 -0.927 0.000 1.127 179 T HN 0.700 nan 8.240 nan 0.000 0.549 180 E N 0.059 119.418 120.200 -1.401 0.000 2.396 180 E HA 0.510 4.726 4.350 -0.223 0.000 0.280 180 E C -1.547 174.831 176.600 -0.371 0.000 1.065 180 E CA -0.991 54.847 56.400 -0.936 0.000 0.831 180 E CB 1.667 31.048 29.700 -0.531 0.000 1.272 180 E HN 0.575 nan 8.360 nan 0.000 0.443 181 C N -0.336 118.873 119.300 -0.153 0.000 3.216 181 C HA 0.793 5.119 4.460 -0.223 0.000 0.346 181 C C -1.721 173.257 174.990 -0.020 0.000 1.384 181 C CA -0.659 58.354 59.018 -0.008 0.000 1.208 181 C CB 0.476 28.299 27.740 0.138 0.000 1.483 181 C HN 0.466 nan 8.230 nan 0.000 0.453 182 V N 1.670 121.582 119.914 -0.004 0.000 2.588 182 V HA 0.623 4.609 4.120 -0.223 0.000 0.304 182 V C -0.440 175.658 176.094 0.006 0.000 1.042 182 V CA -0.349 61.945 62.300 -0.010 0.000 0.877 182 V CB 1.647 33.472 31.823 0.003 0.000 0.996 182 V HN 0.824 nan 8.190 nan 0.000 0.425 183 L N 4.397 125.605 121.223 -0.026 0.000 2.322 183 L HA 0.779 4.985 4.340 -0.223 0.000 0.281 183 L C 0.200 177.044 176.870 -0.043 0.000 1.014 183 L CA -0.106 54.712 54.840 -0.038 0.000 0.815 183 L CB 2.064 44.069 42.059 -0.090 0.000 1.247 183 L HN 0.836 nan 8.230 nan 0.000 0.421 184 S N 0.401 116.071 115.700 -0.050 0.000 2.709 184 S HA 0.526 4.862 4.470 -0.223 0.000 0.302 184 S C -0.020 174.493 174.600 -0.145 0.000 1.127 184 S CA -0.771 57.338 58.200 -0.151 0.000 0.905 184 S CB 1.735 64.936 63.200 0.001 0.000 1.151 184 S HN 0.699 nan 8.310 nan 0.000 0.510 185 N N -0.772 117.820 118.700 -0.181 0.000 2.741 185 N HA -0.124 4.482 4.740 -0.223 0.000 0.251 185 N C -0.976 174.481 175.510 -0.089 0.000 1.112 185 N CA 0.757 53.747 53.050 -0.101 0.000 0.750 185 N CB -1.654 36.806 38.487 -0.044 0.000 1.119 185 N HN 0.635 nan 8.380 nan 0.000 0.561 186 L N 0.821 121.952 121.223 -0.153 0.000 2.367 186 L HA 0.217 4.423 4.340 -0.223 0.000 0.275 186 L C 0.944 177.818 176.870 0.006 0.000 1.129 186 L CA -0.337 54.398 54.840 -0.176 0.000 0.839 186 L CB 0.605 42.412 42.059 -0.420 0.000 1.133 186 L HN 0.070 nan 8.230 nan 0.000 0.453 187 R N 2.312 122.924 120.500 0.188 0.000 2.484 187 R HA 0.100 4.307 4.340 -0.223 0.000 0.293 187 R C 0.622 177.021 176.300 0.166 0.000 1.023 187 R CA -0.112 56.084 56.100 0.160 0.000 1.037 187 R CB 0.177 30.565 30.300 0.147 0.000 0.951 187 R HN 0.823 nan 8.270 nan 0.000 0.418 188 G N 1.626 110.473 108.800 0.078 0.000 2.771 188 G HA2 -0.123 3.703 3.960 -0.223 0.000 0.242 188 G HA3 -0.123 3.703 3.960 -0.223 0.000 0.242 188 G C -0.025 174.913 174.900 0.063 0.000 1.233 188 G CA -0.398 44.740 45.100 0.062 0.000 0.858 188 G HN 0.846 nan 8.290 nan 0.000 0.591 189 R N -0.432 120.098 120.500 0.051 0.000 2.670 189 R HA -0.172 4.034 4.340 -0.223 0.000 0.240 189 R C -0.808 175.503 176.300 0.017 0.000 0.829 189 R CA 1.239 57.358 56.100 0.033 0.000 0.606 189 R CB -1.687 28.622 30.300 0.014 0.000 1.372 189 R HN 0.548 nan 8.270 nan 0.000 0.525 190 T N 1.351 115.926 114.554 0.034 0.000 2.853 190 T HA 0.332 4.548 4.350 -0.223 0.000 0.311 190 T C -1.343 173.308 174.700 -0.080 0.000 1.307 190 T CA -0.954 61.109 62.100 -0.061 0.000 1.019 190 T CB 1.560 70.351 68.868 -0.129 0.000 1.264 190 T HN 0.444 nan 8.240 nan 0.000 0.497 191 R N 1.283 121.651 120.500 -0.220 0.000 2.254 191 R HA 0.537 4.743 4.340 -0.223 0.000 0.318 191 R C -1.991 174.054 176.300 -0.425 0.000 1.031 191 R CA -0.299 55.678 56.100 -0.205 0.000 0.905 191 R CB -0.293 29.903 30.300 -0.173 0.000 1.050 191 R HN 0.628 nan 8.270 nan 0.000 0.456 192 Y N 1.824 121.995 120.300 -0.214 0.000 2.391 192 Y HA 0.412 4.828 4.550 -0.223 0.000 0.341 192 Y C -0.286 175.204 175.900 -0.683 0.000 0.965 192 Y CA -0.473 57.351 58.100 -0.459 0.000 1.067 192 Y CB 2.742 40.914 38.460 -0.479 0.000 1.199 192 Y HN 0.577 nan 8.280 nan 0.000 0.450 193 T N 4.753 118.963 114.554 -0.574 0.000 2.807 193 T HA 0.614 4.830 4.350 -0.223 0.000 0.279 193 T C -1.063 173.242 174.700 -0.658 0.000 0.993 193 T CA -0.592 61.212 62.100 -0.493 0.000 0.970 193 T CB 0.326 69.025 68.868 -0.282 0.000 0.950 193 T HN 0.221 nan 8.240 nan 0.000 0.441 194 F N 1.312 121.241 119.950 -0.036 0.000 2.522 194 F HA 0.816 5.209 4.527 -0.223 0.000 0.324 194 F C 0.352 176.092 175.800 -0.100 0.000 1.077 194 F CA -1.027 56.931 58.000 -0.070 0.000 0.944 194 F CB 1.684 40.671 39.000 -0.022 0.000 1.175 194 F HN 0.698 nan 8.300 nan 0.000 0.468 195 A N 1.189 124.022 122.820 0.021 0.000 2.572 195 A HA 0.911 5.097 4.320 -0.223 0.000 0.295 195 A C -1.839 175.783 177.584 0.063 0.000 1.072 195 A CA -0.794 51.244 52.037 0.001 0.000 0.691 195 A CB 1.684 20.594 19.000 -0.148 0.000 1.291 195 A HN 0.551 nan 8.150 nan 0.000 0.404 196 V N 1.236 121.214 119.914 0.107 0.000 2.709 196 V HA 0.793 4.779 4.120 -0.223 0.000 0.308 196 V C -0.251 175.900 176.094 0.095 0.000 1.062 196 V CA -0.725 61.550 62.300 -0.042 0.000 0.901 196 V CB 1.762 33.191 31.823 -0.656 0.000 1.003 196 V HN 1.170 nan 8.190 nan 0.000 0.425 197 R N 2.955 123.468 120.500 0.022 0.000 2.771 197 R HA 0.984 5.190 4.340 -0.223 0.000 0.274 197 R C -0.860 175.490 176.300 0.084 0.000 0.987 197 R CA -0.627 55.408 56.100 -0.109 0.000 0.908 197 R CB 2.458 32.365 30.300 -0.655 0.000 1.213 197 R HN 0.848 nan 8.270 nan 0.000 0.468 198 A N 1.575 124.468 122.820 0.121 0.000 2.486 198 A HA 0.938 5.125 4.320 -0.223 0.000 0.289 198 A C -1.109 176.463 177.584 -0.020 0.000 1.176 198 A CA -0.999 51.049 52.037 0.019 0.000 0.757 198 A CB 1.668 20.389 19.000 -0.465 0.000 1.337 198 A HN 1.029 nan 8.150 nan 0.000 0.423 199 R N -0.844 119.471 120.500 -0.308 0.000 2.774 199 R HA 0.489 4.695 4.340 -0.223 0.000 0.279 199 R C -1.428 174.668 176.300 -0.340 0.000 1.022 199 R CA -0.952 54.900 56.100 -0.413 0.000 0.855 199 R CB 0.336 30.152 30.300 -0.807 0.000 1.279 199 R HN 0.497 nan 8.270 nan 0.000 0.485 200 M N 1.201 120.662 119.600 -0.232 0.000 2.242 200 M HA 0.241 4.588 4.480 -0.223 0.000 0.344 200 M C 1.254 177.478 176.300 -0.127 0.000 1.140 200 M CA 0.096 55.359 55.300 -0.062 0.000 1.160 200 M CB 0.878 33.559 32.600 0.134 0.000 1.491 200 M HN 0.990 nan 8.290 nan 0.000 0.459 201 A N 2.007 124.806 122.820 -0.036 0.000 2.216 201 A HA -0.029 4.158 4.320 -0.223 0.000 0.214 201 A C 0.859 178.393 177.584 -0.085 0.000 1.160 201 A CA 1.338 53.334 52.037 -0.069 0.000 0.725 201 A CB -0.508 18.479 19.000 -0.022 0.000 0.784 201 A HN 0.902 nan 8.150 nan 0.000 0.472 202 E N -2.615 117.542 120.200 -0.071 0.000 2.529 202 E HA -0.108 4.108 4.350 -0.223 0.000 0.283 202 E C -1.713 174.826 176.600 -0.102 0.000 1.022 202 E CA 0.876 57.218 56.400 -0.097 0.000 0.834 202 E CB -2.669 26.957 29.700 -0.123 0.000 1.371 202 E HN 0.450 nan 8.360 nan 0.000 0.399 203 P HA 0.032 nan 4.420 nan 0.000 0.212 203 P C 0.815 177.973 177.300 -0.236 0.000 1.180 203 P CA 1.523 64.545 63.100 -0.130 0.000 0.902 203 P CB 0.145 31.820 31.700 -0.043 0.000 0.778 204 S N -2.903 112.524 115.700 -0.456 0.000 3.053 204 S HA 0.300 4.636 4.470 -0.223 0.000 0.255 204 S C -0.877 173.452 174.600 -0.452 0.000 0.976 204 S CA -0.548 57.382 58.200 -0.450 0.000 1.159 204 S CB -0.435 62.475 63.200 -0.482 0.000 1.110 204 S HN -0.190 nan 8.310 nan 0.000 0.633 205 F N 1.978 121.835 119.950 -0.154 0.000 2.382 205 F HA 0.682 5.237 4.527 0.047 0.000 0.361 205 F C 0.885 176.547 175.800 -0.231 0.000 1.109 205 F CA -1.477 56.401 58.000 -0.203 0.000 1.031 205 F CB 0.926 39.822 39.000 -0.173 0.000 1.234 205 F HN 0.145 nan 8.300 nan 0.000 0.445 206 G N 0.709 109.471 108.800 -0.062 0.000 2.503 206 G HA2 0.574 4.400 3.960 -0.223 0.000 0.257 206 G HA3 0.574 4.400 3.960 -0.223 0.000 0.257 206 G C 0.045 174.751 174.900 -0.323 0.000 1.214 206 G CA 0.142 45.119 45.100 -0.205 0.000 0.839 206 G HN 1.007 nan 8.290 nan 0.000 0.559 207 G N -0.909 107.533 108.800 -0.596 0.000 2.364 207 G HA2 0.569 4.396 3.960 -0.223 0.000 0.286 207 G HA3 0.569 4.396 3.960 -0.223 0.000 0.286 207 G C -1.673 172.439 174.900 -1.313 0.000 1.241 207 G CA -0.818 43.764 45.100 -0.863 0.000 0.887 207 G HN 0.660 nan 8.290 nan 0.000 0.484 208 F N -1.780 118.072 119.950 -0.162 0.000 2.685 208 F HA 0.643 5.044 4.527 -0.209 0.000 0.315 208 F C -0.803 174.868 175.800 -0.216 0.000 1.126 208 F CA -0.979 56.922 58.000 -0.166 0.000 0.950 208 F CB 1.188 40.142 39.000 -0.078 0.000 1.360 208 F HN 0.537 nan 8.300 nan 0.000 0.469 209 W N 1.839 123.158 121.300 0.032 0.000 2.190 209 W HA 0.432 4.969 4.660 -0.206 0.000 0.330 209 W C 0.778 177.199 176.519 -0.165 0.000 1.299 209 W CA -0.019 57.252 57.345 -0.124 0.000 1.215 209 W CB 0.858 30.189 29.460 -0.214 0.000 1.147 209 W HN 0.566 nan 8.180 nan 0.000 0.563 210 S N 2.524 118.283 115.700 0.098 0.000 2.626 210 S HA 0.696 5.032 4.470 -0.223 0.000 0.257 210 S C 0.243 174.752 174.600 -0.153 0.000 1.288 210 S CA -0.683 57.494 58.200 -0.038 0.000 0.980 210 S CB 0.727 63.910 63.200 -0.030 0.000 0.975 210 S HN 0.660 nan 8.310 nan 0.000 0.577 211 A N -0.226 122.495 122.820 -0.165 0.000 2.296 211 A HA 0.477 4.663 4.320 -0.223 0.000 0.264 211 A C -0.289 177.163 177.584 -0.220 0.000 1.097 211 A CA -0.885 51.019 52.037 -0.222 0.000 0.811 211 A CB -0.345 18.590 19.000 -0.108 0.000 1.072 211 A HN 0.825 nan 8.150 nan 0.000 0.495 212 W N 0.729 122.004 121.300 -0.042 0.000 2.137 212 W HA 0.358 4.887 4.660 -0.218 0.000 0.344 212 W C 1.274 177.772 176.519 -0.037 0.000 1.286 212 W CA 0.383 57.695 57.345 -0.056 0.000 1.240 212 W CB 0.591 30.010 29.460 -0.068 0.000 1.141 212 W HN 0.875 nan 8.180 nan 0.000 0.579 213 S N 0.991 116.838 115.700 0.245 0.000 2.633 213 S HA 0.175 4.511 4.470 -0.223 0.000 0.257 213 S C 0.022 174.697 174.600 0.126 0.000 1.265 213 S CA -0.859 57.424 58.200 0.138 0.000 0.980 213 S CB 0.523 63.785 63.200 0.104 0.000 1.017 213 S HN 0.427 nan 8.310 nan 0.000 0.577 214 E N 2.818 123.072 120.200 0.090 0.000 2.324 214 E HA 0.307 4.524 4.350 -0.223 0.000 0.271 214 E C -1.803 174.837 176.600 0.066 0.000 1.028 214 E CA -1.906 54.534 56.400 0.067 0.000 0.890 214 E CB 0.352 30.086 29.700 0.057 0.000 1.004 214 E HN 0.496 nan 8.360 nan 0.000 0.431 215 P HA 0.102 nan 4.420 nan 0.000 0.272 215 P C -0.467 176.869 177.300 0.061 0.000 1.254 215 P CA -0.279 62.839 63.100 0.029 0.000 0.795 215 P CB 0.794 32.476 31.700 -0.030 0.000 1.022 216 V N -0.082 119.888 119.914 0.093 0.000 2.671 216 V HA 0.149 4.135 4.120 -0.223 0.000 0.292 216 V C -0.274 175.923 176.094 0.171 0.000 1.115 216 V CA -0.386 61.995 62.300 0.135 0.000 0.918 216 V CB 1.596 33.526 31.823 0.178 0.000 1.036 216 V HN 0.516 nan 8.190 nan 0.000 0.445 217 S N 5.483 121.234 115.700 0.084 0.000 2.565 217 S HA 0.875 5.212 4.470 -0.223 0.000 0.290 217 S C -0.536 174.132 174.600 0.114 0.000 1.150 217 S CA -0.567 57.659 58.200 0.044 0.000 1.058 217 S CB 1.544 64.721 63.200 -0.038 0.000 1.032 217 S HN 0.532 nan 8.310 nan 0.000 0.510 218 L N 1.908 123.221 121.223 0.150 0.000 2.415 218 L HA 0.577 4.783 4.340 -0.223 0.000 0.256 218 L C -1.386 175.568 176.870 0.141 0.000 1.010 218 L CA -0.797 54.144 54.840 0.168 0.000 0.826 218 L CB 1.685 43.895 42.059 0.252 0.000 1.405 218 L HN 0.407 nan 8.230 nan 0.000 0.410 219 L N 0.810 122.097 121.223 0.106 0.000 2.307 219 L HA 0.454 4.660 4.340 -0.223 0.000 0.284 219 L C 0.206 177.140 176.870 0.108 0.000 1.023 219 L CA -0.346 54.547 54.840 0.088 0.000 0.810 219 L CB 1.969 44.053 42.059 0.042 0.000 1.231 219 L HN 0.546 nan 8.230 nan 0.000 0.423 220 T N 3.331 117.965 114.554 0.133 0.000 2.910 220 T HA 0.374 4.590 4.350 -0.223 0.000 0.293 220 T C -2.178 172.563 174.700 0.068 0.000 1.015 220 T CA -1.264 60.904 62.100 0.112 0.000 1.094 220 T CB 1.149 70.104 68.868 0.145 0.000 0.968 220 T HN 0.280 nan 8.240 nan 0.000 0.521 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 63.121 63.100 0.036 0.000 0.800 221 P CB 0.000 31.719 31.700 0.031 0.000 0.726