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 2jix_1_C DATA FIRST_RESID 10 DATA SEQUENCE KFESKAALLA ARGPEELLcF TERLEDLVcF WEEAASAGVG PGNYSFSYQL DATA SEQUENCE EDEPWKLcRL HQAPTARGAV RFWCSLPTAD TSSFVPLELR VTAASGAPRY DATA SEQUENCE HRVIHINEVV LLDAPVGLVA RLADESGHVV LRWLPPPETP MTSHIRYEVD DATA SEQUENCE VSAGNGAGSV QRVEILEGRT ECVLSNLRGR TRYTFAVRAR MAEPSFGGFW DATA SEQUENCE SAWSEPVSLL TPSDL 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 0.000 176.575 176.600 -0.042 0.000 0.988 10 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 10 K CB 0.000 32.508 32.500 0.014 0.000 1.064 11 F N 3.498 123.349 119.950 -0.165 0.000 2.009 11 F HA -0.032 4.494 4.527 -0.001 0.000 0.293 11 F C 2.443 178.080 175.800 -0.271 0.000 1.156 11 F CA 2.179 60.029 58.000 -0.250 0.000 1.168 11 F CB -0.257 38.486 39.000 -0.428 0.000 0.981 11 F HN 0.253 nan 8.300 nan 0.000 0.475 12 E N 0.582 120.764 120.200 -0.029 0.000 2.136 12 E HA -0.306 4.043 4.350 -0.001 0.000 0.208 12 E C 2.347 178.811 176.600 -0.228 0.000 1.035 12 E CA 1.960 58.291 56.400 -0.115 0.000 0.838 12 E CB -0.640 29.048 29.700 -0.020 0.000 0.748 12 E HN 0.560 nan 8.360 nan 0.000 0.459 13 S N 0.316 115.906 115.700 -0.183 0.000 2.348 13 S HA -0.144 4.325 4.470 -0.001 0.000 0.221 13 S C 1.905 176.343 174.600 -0.270 0.000 1.033 13 S CA 1.361 59.456 58.200 -0.175 0.000 1.010 13 S CB -0.272 62.859 63.200 -0.115 0.000 0.891 13 S HN 0.187 nan 8.310 nan 0.000 0.442 14 K N 1.372 121.551 120.400 -0.368 0.000 2.288 14 K HA 0.204 4.523 4.320 -0.001 0.000 0.201 14 K C 2.443 178.619 176.600 -0.707 0.000 1.048 14 K CA 0.760 56.737 56.287 -0.517 0.000 0.956 14 K CB -0.403 31.777 32.500 -0.534 0.000 0.746 14 K HN 0.530 nan 8.250 nan 0.000 0.461 15 A N 1.832 124.182 122.820 -0.783 0.000 1.855 15 A HA -0.101 4.218 4.320 -0.001 0.000 0.215 15 A C 2.428 179.847 177.584 -0.276 0.000 1.191 15 A CA 1.746 53.294 52.037 -0.816 0.000 0.613 15 A CB -0.734 17.635 19.000 -1.050 0.000 0.829 15 A HN 0.286 nan 8.150 nan 0.000 0.442 16 A N -0.307 122.375 122.820 -0.230 0.000 1.892 16 A HA -0.186 4.134 4.320 -0.001 0.000 0.218 16 A C 2.239 179.760 177.584 -0.106 0.000 1.188 16 A CA 1.732 53.703 52.037 -0.110 0.000 0.631 16 A CB -0.825 18.116 19.000 -0.100 0.000 0.822 16 A HN 0.598 nan 8.150 nan 0.000 0.447 17 L N -1.094 120.028 121.223 -0.169 0.000 2.081 17 L HA -0.206 4.133 4.340 -0.001 0.000 0.212 17 L C 2.458 179.222 176.870 -0.176 0.000 1.080 17 L CA 1.549 56.288 54.840 -0.168 0.000 0.754 17 L CB -0.151 41.780 42.059 -0.213 0.000 0.893 17 L HN 0.459 nan 8.230 nan 0.000 0.433 18 L N -1.381 119.733 121.223 -0.181 0.000 2.168 18 L HA -0.003 4.336 4.340 -0.001 0.000 0.203 18 L C 2.616 179.448 176.870 -0.062 0.000 1.078 18 L CA 0.770 55.509 54.840 -0.168 0.000 0.780 18 L CB -0.541 41.452 42.059 -0.111 0.000 0.939 18 L HN 0.198 nan 8.230 nan 0.000 0.451 19 A N 0.370 123.220 122.820 0.051 0.000 2.204 19 A HA -0.195 4.124 4.320 -0.001 0.000 0.220 19 A C 2.185 179.763 177.584 -0.009 0.000 1.165 19 A CA 1.368 53.430 52.037 0.041 0.000 0.671 19 A CB -0.703 18.359 19.000 0.104 0.000 0.792 19 A HN 0.398 nan 8.150 nan 0.000 0.473 20 A N -1.281 121.517 122.820 -0.038 0.000 2.264 20 A HA 0.233 4.552 4.320 -0.001 0.000 0.207 20 A C 0.976 178.535 177.584 -0.042 0.000 1.196 20 A CA 0.817 52.831 52.037 -0.039 0.000 0.778 20 A CB -0.311 18.659 19.000 -0.051 0.000 0.779 20 A HN 0.511 nan 8.150 nan 0.000 0.483 21 R N -2.249 118.221 120.500 -0.049 0.000 2.728 21 R HA 0.433 4.772 4.340 -0.001 0.000 0.259 21 R C -0.811 175.463 176.300 -0.043 0.000 1.057 21 R CA 0.194 56.270 56.100 -0.040 0.000 0.908 21 R CB 0.621 30.893 30.300 -0.046 0.000 1.259 21 R HN 1.256 nan 8.270 nan 0.000 0.472 22 G N 4.549 113.335 108.800 -0.023 0.000 3.399 22 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.685 22 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.685 22 G C -1.749 173.150 174.900 -0.003 0.000 0.952 22 G CA -0.367 44.723 45.100 -0.017 0.000 0.793 22 G HN 0.483 nan 8.290 nan 0.000 0.492 23 P HA 0.022 nan 4.420 nan 0.000 0.197 23 P C 0.791 178.133 177.300 0.071 0.000 1.076 23 P CA 0.896 64.021 63.100 0.043 0.000 0.876 23 P CB 0.285 32.011 31.700 0.044 0.000 0.705 24 E N 0.443 120.701 120.200 0.095 0.000 2.296 24 E HA 0.113 4.462 4.350 -0.001 0.000 0.196 24 E C 0.223 176.942 176.600 0.199 0.000 1.143 24 E CA -0.002 56.497 56.400 0.165 0.000 1.145 24 E CB -0.473 29.312 29.700 0.141 0.000 1.215 24 E HN 0.424 nan 8.360 nan 0.000 0.447 25 E N 0.527 120.772 120.200 0.074 0.000 2.313 25 E HA 0.218 4.567 4.350 -0.001 0.000 0.272 25 E C -0.583 175.869 176.600 -0.245 0.000 1.038 25 E CA -0.676 55.697 56.400 -0.044 0.000 0.863 25 E CB 1.102 30.765 29.700 -0.062 0.000 1.060 25 E HN 0.045 nan 8.360 nan 0.000 0.402 26 L N 4.949 125.800 121.223 -0.621 0.000 2.290 26 L HA 0.292 4.631 4.340 -0.001 0.000 0.284 26 L C -1.277 175.410 176.870 -0.305 0.000 1.078 26 L CA -0.025 54.426 54.840 -0.649 0.000 0.815 26 L CB 0.379 41.733 42.059 -1.175 0.000 1.162 26 L HN 0.428 nan 8.230 nan 0.000 0.435 27 L N 5.878 126.961 121.223 -0.233 0.000 2.384 27 L HA 0.406 4.745 4.340 -0.001 0.000 0.261 27 L C -0.703 176.331 176.870 0.272 0.000 1.024 27 L CA -0.644 54.173 54.840 -0.038 0.000 0.899 27 L CB 0.867 42.844 42.059 -0.138 0.000 1.243 27 L HN 0.587 nan 8.230 nan 0.000 0.449 28 c N 2.557 121.304 118.600 0.245 0.000 2.601 28 c HA 0.668 5.237 4.570 -0.001 0.000 0.409 28 c C 0.277 174.580 174.090 0.355 0.000 1.293 28 c CA -0.598 55.888 56.329 0.261 0.000 2.101 28 c CB -0.485 42.115 42.510 0.151 0.000 2.639 28 c HN 0.689 nan 8.230 nan 0.000 0.592 29 F N -0.319 119.763 119.950 0.220 0.000 2.692 29 F HA 0.808 5.334 4.527 -0.001 0.000 0.320 29 F C -0.551 175.311 175.800 0.104 0.000 1.123 29 F CA -0.722 57.391 58.000 0.189 0.000 0.961 29 F CB 1.567 40.717 39.000 0.249 0.000 1.383 29 F HN 0.455 nan 8.300 nan 0.000 0.483 30 T N -0.250 114.464 114.554 0.266 0.000 2.916 30 T HA 0.401 4.750 4.350 -0.001 0.000 0.298 30 T C -0.406 174.413 174.700 0.198 0.000 1.031 30 T CA -0.271 61.885 62.100 0.093 0.000 0.993 30 T CB 1.823 70.701 68.868 0.017 0.000 1.045 30 T HN 0.889 nan 8.240 nan 0.000 0.454 31 E N 2.548 122.832 120.200 0.140 0.000 2.046 31 E HA 0.225 4.574 4.350 -0.001 0.000 0.199 31 E C 1.288 177.915 176.600 0.044 0.000 0.948 31 E CA 0.077 56.564 56.400 0.145 0.000 0.876 31 E CB 0.244 30.039 29.700 0.159 0.000 0.901 31 E HN 0.498 nan 8.360 nan 0.000 0.479 32 R N 0.675 121.188 120.500 0.022 0.000 2.449 32 R HA 0.260 4.600 4.340 -0.001 0.000 0.262 32 R C 0.012 176.292 176.300 -0.034 0.000 1.006 32 R CA -0.025 56.070 56.100 -0.009 0.000 1.104 32 R CB -0.058 30.244 30.300 0.003 0.000 1.206 32 R HN 0.203 nan 8.270 nan 0.000 0.538 33 L N 1.388 122.588 121.223 -0.038 0.000 3.717 33 L HA -0.336 4.003 4.340 -0.001 0.000 0.414 33 L C 1.294 178.147 176.870 -0.029 0.000 1.228 33 L CA 0.979 55.789 54.840 -0.051 0.000 0.918 33 L CB -0.607 41.386 42.059 -0.110 0.000 1.865 33 L HN 0.506 nan 8.230 nan 0.000 0.922 34 E N -1.226 118.963 120.200 -0.019 0.000 2.354 34 E HA 0.103 4.452 4.350 -0.001 0.000 0.203 34 E C -0.233 176.356 176.600 -0.018 0.000 0.841 34 E CA 0.259 56.651 56.400 -0.012 0.000 1.046 34 E CB 0.369 30.066 29.700 -0.006 0.000 1.040 34 E HN 0.568 nan 8.360 nan 0.000 0.504 35 D N 1.969 122.353 120.400 -0.027 0.000 2.492 35 D HA 0.360 4.999 4.640 -0.001 0.000 0.248 35 D C -0.786 175.465 176.300 -0.082 0.000 1.101 35 D CA -0.633 53.338 54.000 -0.048 0.000 0.840 35 D CB 2.165 42.944 40.800 -0.034 0.000 1.209 35 D HN 0.071 nan 8.370 nan 0.000 0.524 36 L N 2.196 123.356 121.223 -0.104 0.000 2.467 36 L HA 0.510 4.849 4.340 -0.001 0.000 0.270 36 L C -0.693 176.061 176.870 -0.192 0.000 1.205 36 L CA -0.203 54.552 54.840 -0.142 0.000 0.828 36 L CB 1.070 43.059 42.059 -0.116 0.000 1.101 36 L HN 0.445 nan 8.230 nan 0.000 0.479 37 V N 5.073 124.806 119.914 -0.300 0.000 2.569 37 V HA 0.426 4.545 4.120 -0.001 0.000 0.301 37 V C -0.862 175.186 176.094 -0.077 0.000 1.044 37 V CA -0.548 61.610 62.300 -0.236 0.000 0.874 37 V CB 1.333 32.963 31.823 -0.320 0.000 1.002 37 V HN 0.959 nan 8.190 nan 0.000 0.424 38 c N 7.818 126.512 118.600 0.157 0.000 2.365 38 c HA 0.938 5.507 4.570 -0.001 0.000 0.351 38 c C -0.326 174.185 174.090 0.702 0.000 1.240 38 c CA -0.495 56.069 56.329 0.391 0.000 2.062 38 c CB 0.188 42.922 42.510 0.372 0.000 2.387 38 c HN 0.984 nan 8.230 nan 0.000 0.537 39 F N 1.238 121.461 119.950 0.455 0.000 2.719 39 F HA 0.826 5.352 4.527 -0.001 0.000 0.309 39 F C -1.394 174.726 175.800 0.533 0.000 1.138 39 F CA -1.667 56.644 58.000 0.518 0.000 0.943 39 F CB 0.438 39.714 39.000 0.460 0.000 1.304 39 F HN 0.799 nan 8.300 nan 0.000 0.445 40 W N 1.041 122.417 121.300 0.127 0.000 3.025 40 W HA 0.844 5.504 4.660 -0.001 0.000 0.343 40 W C -2.241 174.398 176.519 0.200 0.000 1.246 40 W CA -0.854 56.471 57.345 -0.033 0.000 1.178 40 W CB 1.277 30.757 29.460 0.034 0.000 1.463 40 W HN 0.811 nan 8.180 nan 0.000 0.578 41 E N 0.876 121.231 120.200 0.259 0.000 2.416 41 E HA 0.514 4.863 4.350 -0.001 0.000 0.273 41 E C -1.715 175.034 176.600 0.248 0.000 0.935 41 E CA -1.242 55.245 56.400 0.146 0.000 0.784 41 E CB 2.698 32.470 29.700 0.121 0.000 1.301 41 E HN 0.520 nan 8.360 nan 0.000 0.454 42 E N 0.811 121.112 120.200 0.168 0.000 4.553 42 E HA 0.173 4.522 4.350 -0.001 0.000 0.379 42 E C -1.942 174.753 176.600 0.159 0.000 1.100 42 E CA -0.262 56.243 56.400 0.176 0.000 0.728 42 E CB -0.020 29.817 29.700 0.228 0.000 1.158 42 E HN 0.612 nan 8.360 nan 0.000 0.596 43 A N 2.942 125.822 122.820 0.101 0.000 2.407 43 A HA 0.787 5.107 4.320 -0.001 0.000 0.248 43 A C 0.576 178.229 177.584 0.115 0.000 1.082 43 A CA 0.702 52.794 52.037 0.092 0.000 0.785 43 A CB 1.042 20.076 19.000 0.057 0.000 1.020 43 A HN 0.873 nan 8.150 nan 0.000 0.489 44 A N 1.083 123.977 122.820 0.123 0.000 1.873 44 A HA 0.748 5.067 4.320 -0.001 0.000 0.188 44 A C 0.769 178.405 177.584 0.086 0.000 2.054 44 A CA 0.905 53.009 52.037 0.112 0.000 1.506 44 A CB -0.334 18.750 19.000 0.140 0.000 1.084 44 A HN 1.727 nan 8.150 nan 0.000 0.620 45 S N -2.659 113.094 115.700 0.089 0.000 2.880 45 S HA 0.647 5.116 4.470 -0.001 0.000 0.308 45 S C 0.961 175.602 174.600 0.068 0.000 1.195 45 S CA 0.175 58.415 58.200 0.067 0.000 0.866 45 S CB 0.792 64.025 63.200 0.055 0.000 1.254 45 S HN 1.504 nan 8.310 nan 0.000 0.571 46 A N 0.270 123.121 122.820 0.052 0.000 2.015 46 A HA 0.341 4.660 4.320 -0.001 0.000 0.219 46 A C 1.381 178.995 177.584 0.049 0.000 1.163 46 A CA 1.192 53.257 52.037 0.047 0.000 0.646 46 A CB -1.274 17.746 19.000 0.034 0.000 0.806 46 A HN 1.251 nan 8.150 nan 0.000 0.448 47 G N 0.140 108.968 108.800 0.047 0.000 3.515 47 G HA2 0.482 4.441 3.960 -0.001 0.000 0.288 47 G HA3 0.482 4.441 3.960 -0.001 0.000 0.288 47 G C 0.038 174.965 174.900 0.044 0.000 1.012 47 G CA 0.435 45.556 45.100 0.036 0.000 1.689 47 G HN 0.585 nan 8.290 nan 0.000 0.572 48 V N -0.618 119.339 119.914 0.072 0.000 4.821 48 V HA 1.052 5.172 4.120 -0.001 0.000 0.304 48 V C 0.723 176.882 176.094 0.108 0.000 1.525 48 V CA -0.546 61.812 62.300 0.096 0.000 0.847 48 V CB 0.757 32.712 31.823 0.219 0.000 1.269 48 V HN 1.528 nan 8.190 nan 0.000 0.454 49 G N -0.683 108.248 108.800 0.218 0.000 2.357 49 G HA2 0.224 4.183 3.960 -0.001 0.000 0.643 49 G HA3 0.224 4.183 3.960 -0.001 0.000 0.643 49 G C -2.553 172.502 174.900 0.257 0.000 1.358 49 G CA 0.057 45.290 45.100 0.221 0.000 0.986 49 G HN 0.656 nan 8.290 nan 0.000 0.620 50 P HA -0.021 nan 4.420 nan 0.000 0.214 50 P C 2.058 179.407 177.300 0.081 0.000 1.162 50 P CA 2.083 65.299 63.100 0.193 0.000 0.879 50 P CB -0.254 31.512 31.700 0.109 0.000 0.786 51 G N -0.204 108.621 108.800 0.041 0.000 2.601 51 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.214 51 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.214 51 G C 1.611 176.492 174.900 -0.032 0.000 1.132 51 G CA 0.387 45.491 45.100 0.007 0.000 0.761 51 G HN 0.271 nan 8.290 nan 0.000 0.550 52 N N -0.715 117.944 118.700 -0.069 0.000 2.376 52 N HA 0.022 4.761 4.740 -0.001 0.000 0.177 52 N C -0.256 175.024 175.510 -0.385 0.000 1.024 52 N CA 0.369 53.278 53.050 -0.236 0.000 0.893 52 N CB 0.108 38.416 38.487 -0.299 0.000 0.980 52 N HN 0.332 nan 8.380 nan 0.000 0.439 53 Y N -0.898 119.365 120.300 -0.061 0.000 2.587 53 Y HA 0.479 5.028 4.550 -0.001 0.000 0.337 53 Y C 0.103 176.020 175.900 0.028 0.000 1.065 53 Y CA -0.905 57.178 58.100 -0.029 0.000 1.126 53 Y CB 1.766 40.230 38.460 0.007 0.000 1.279 53 Y HN -0.337 nan 8.280 nan 0.000 0.489 54 S N 1.261 117.100 115.700 0.231 0.000 2.571 54 S HA 0.561 5.030 4.470 -0.001 0.000 0.284 54 S C -2.069 172.659 174.600 0.214 0.000 1.128 54 S CA -0.444 57.867 58.200 0.184 0.000 0.970 54 S CB 0.346 63.600 63.200 0.090 0.000 1.039 54 S HN 0.418 nan 8.310 nan 0.000 0.485 55 F N 4.070 124.120 119.950 0.166 0.000 2.366 55 F HA 0.596 5.122 4.527 -0.001 0.000 0.366 55 F C -0.016 175.935 175.800 0.251 0.000 1.096 55 F CA -0.506 57.623 58.000 0.214 0.000 1.060 55 F CB 1.405 40.557 39.000 0.253 0.000 1.282 55 F HN 0.478 nan 8.300 nan 0.000 0.450 56 S N 6.121 122.160 115.700 0.566 0.000 2.449 56 S HA 0.657 5.126 4.470 -0.001 0.000 0.310 56 S C -1.039 174.041 174.600 0.800 0.000 1.096 56 S CA -0.332 58.220 58.200 0.587 0.000 1.095 56 S CB 0.387 63.815 63.200 0.380 0.000 1.007 56 S HN 0.572 nan 8.310 nan 0.000 0.474 57 Y N 1.995 122.584 120.300 0.482 0.000 2.662 57 Y HA 0.772 5.321 4.550 -0.001 0.000 0.335 57 Y C -0.642 175.027 175.900 -0.386 0.000 1.066 57 Y CA -1.197 56.984 58.100 0.135 0.000 1.116 57 Y CB 1.179 39.710 38.460 0.119 0.000 1.308 57 Y HN 0.529 nan 8.280 nan 0.000 0.502 58 Q N 1.898 121.387 119.800 -0.520 0.000 2.526 58 Q HA 0.335 4.674 4.340 -0.001 0.000 0.238 58 Q C -2.016 173.812 176.000 -0.287 0.000 0.866 58 Q CA -0.457 54.874 55.803 -0.786 0.000 0.801 58 Q CB 1.239 28.984 28.738 -1.655 0.000 1.380 58 Q HN 0.983 nan 8.270 nan 0.000 0.446 59 L N 4.193 125.364 121.223 -0.088 0.000 2.597 59 L HA 0.018 4.357 4.340 -0.001 0.000 0.261 59 L C 0.188 177.007 176.870 -0.085 0.000 1.389 59 L CA 0.713 55.540 54.840 -0.022 0.000 1.203 59 L CB -0.462 41.620 42.059 0.038 0.000 1.401 59 L HN 0.764 nan 8.230 nan 0.000 0.443 60 E N 3.189 123.320 120.200 -0.115 0.000 1.023 60 E HA -0.315 4.034 4.350 -0.001 0.000 0.325 60 E C -0.132 176.421 176.600 -0.078 0.000 1.202 60 E CA 0.854 57.198 56.400 -0.094 0.000 1.194 60 E CB -0.200 29.472 29.700 -0.046 0.000 0.609 60 E HN 0.732 nan 8.360 nan 0.000 0.338 61 D N 0.673 121.016 120.400 -0.096 0.000 2.802 61 D HA -0.125 4.515 4.640 -0.001 0.000 0.191 61 D C -0.061 176.214 176.300 -0.042 0.000 0.962 61 D CA 1.259 55.234 54.000 -0.041 0.000 1.004 61 D CB -0.747 40.047 40.800 -0.009 0.000 1.055 61 D HN 0.470 nan 8.370 nan 0.000 0.451 62 E N 0.873 121.016 120.200 -0.095 0.000 2.330 62 E HA 0.459 4.808 4.350 -0.001 0.000 0.256 62 E C -2.225 174.335 176.600 -0.066 0.000 1.146 62 E CA -1.298 55.058 56.400 -0.074 0.000 0.945 62 E CB 0.521 30.168 29.700 -0.089 0.000 1.182 62 E HN -0.062 nan 8.360 nan 0.000 0.480 63 P HA -0.038 nan 4.420 nan 0.000 0.268 63 P C -0.807 176.489 177.300 -0.007 0.000 1.204 63 P CA 0.015 63.144 63.100 0.049 0.000 0.768 63 P CB 0.254 31.973 31.700 0.033 0.000 0.842 64 W N 3.362 124.595 121.300 -0.111 0.000 2.148 64 W HA 0.130 4.789 4.660 -0.001 0.000 0.347 64 W C 1.270 177.641 176.519 -0.247 0.000 1.288 64 W CA 0.389 57.632 57.345 -0.170 0.000 1.252 64 W CB 0.052 29.457 29.460 -0.091 0.000 1.156 64 W HN 0.399 nan 8.180 nan 0.000 0.580 65 K N 0.162 120.417 120.400 -0.241 0.000 1.720 65 K HA 0.654 4.973 4.320 -0.001 0.000 0.280 65 K C -1.528 175.055 176.600 -0.028 0.000 0.884 65 K CA -1.090 55.004 56.287 -0.321 0.000 0.689 65 K CB 0.327 32.402 32.500 -0.708 0.000 2.795 65 K HN -0.090 nan 8.250 nan 0.000 0.998 66 L N 1.411 122.745 121.223 0.184 0.000 2.485 66 L HA 0.260 4.599 4.340 -0.001 0.000 0.260 66 L C -0.878 176.192 176.870 0.332 0.000 0.998 66 L CA -0.575 54.480 54.840 0.357 0.000 0.883 66 L CB 1.022 43.189 42.059 0.181 0.000 1.196 66 L HN 0.648 nan 8.230 nan 0.000 0.443 67 c N 3.851 122.508 118.600 0.094 0.000 3.060 67 c HA 0.034 4.603 4.570 -0.001 0.000 0.409 67 c C 1.242 174.999 174.090 -0.556 0.000 1.128 67 c CA -0.096 55.771 56.329 -0.771 0.000 1.170 67 c CB -1.522 39.767 42.510 -2.034 0.000 1.762 67 c HN 0.605 nan 8.230 nan 0.000 0.586 68 R N 4.110 124.495 120.500 -0.191 0.000 2.316 68 R HA 0.250 4.589 4.340 -0.001 0.000 0.314 68 R C -0.130 176.004 176.300 -0.277 0.000 1.069 68 R CA -0.187 55.846 56.100 -0.110 0.000 0.959 68 R CB 0.321 30.590 30.300 -0.052 0.000 0.987 68 R HN 0.669 nan 8.270 nan 0.000 0.446 69 L N 4.554 125.646 121.223 -0.218 0.000 2.483 69 L HA 0.084 4.423 4.340 -0.001 0.000 0.275 69 L C 0.219 176.653 176.870 -0.728 0.000 1.220 69 L CA 0.568 55.252 54.840 -0.259 0.000 0.833 69 L CB 0.295 42.363 42.059 0.015 0.000 1.102 69 L HN 0.550 nan 8.230 nan 0.000 0.490 70 H N 1.807 120.636 119.070 -0.403 0.000 3.128 70 H HA 0.178 4.733 4.556 -0.001 0.000 0.336 70 H C -1.087 174.045 175.328 -0.328 0.000 1.026 70 H CA -0.585 55.129 56.048 -0.556 0.000 1.376 70 H CB 1.894 30.862 29.762 -1.323 0.000 1.882 70 H HN 0.551 nan 8.280 nan 0.000 0.479 71 Q N 2.119 121.950 119.800 0.052 0.000 2.214 71 Q HA 0.745 5.084 4.340 -0.001 0.000 0.251 71 Q C -1.321 174.703 176.000 0.041 0.000 0.936 71 Q CA -0.795 55.013 55.803 0.008 0.000 0.894 71 Q CB 1.492 30.289 28.738 0.099 0.000 1.252 71 Q HN 0.752 nan 8.270 nan 0.000 0.448 72 A N 3.565 126.372 122.820 -0.022 0.000 2.589 72 A HA 0.642 4.962 4.320 -0.001 0.000 0.296 72 A C -2.859 174.706 177.584 -0.032 0.000 1.062 72 A CA -1.270 50.796 52.037 0.049 0.000 0.686 72 A CB 1.885 20.990 19.000 0.176 0.000 1.282 72 A HN 0.636 nan 8.150 nan 0.000 0.404 73 P HA 0.405 nan 4.420 nan 0.000 0.297 73 P C -0.007 177.294 177.300 0.001 0.000 1.319 73 P CA -0.022 63.067 63.100 -0.018 0.000 0.810 73 P CB 1.284 32.981 31.700 -0.006 0.000 0.947 74 T N -0.081 114.473 114.554 0.001 0.000 2.884 74 T HA 0.352 4.701 4.350 -0.001 0.000 0.298 74 T C 1.520 176.226 174.700 0.010 0.000 0.998 74 T CA -0.076 62.033 62.100 0.014 0.000 1.124 74 T CB 0.673 69.556 68.868 0.024 0.000 0.931 74 T HN 0.353 nan 8.240 nan 0.000 0.531 75 A N 3.236 126.060 122.820 0.008 0.000 1.997 75 A HA -0.152 4.167 4.320 -0.001 0.000 0.221 75 A C 2.298 179.886 177.584 0.008 0.000 1.172 75 A CA 1.451 53.491 52.037 0.006 0.000 0.645 75 A CB -0.760 18.241 19.000 0.001 0.000 0.813 75 A HN 0.859 nan 8.150 nan 0.000 0.454 76 R N -0.113 120.394 120.500 0.011 0.000 2.357 76 R HA -0.033 4.306 4.340 -0.001 0.000 0.202 76 R C 1.055 177.365 176.300 0.016 0.000 1.047 76 R CA 0.948 57.056 56.100 0.014 0.000 1.034 76 R CB -1.024 29.286 30.300 0.018 0.000 0.875 76 R HN 0.975 nan 8.270 nan 0.000 0.473 77 G N -0.397 108.411 108.800 0.014 0.000 2.212 77 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.255 77 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.255 77 G C -0.103 174.808 174.900 0.018 0.000 1.062 77 G CA 0.361 45.470 45.100 0.015 0.000 0.815 77 G HN 0.670 nan 8.290 nan 0.000 0.497 78 A N -1.638 121.191 122.820 0.015 0.000 2.578 78 A HA 0.994 5.313 4.320 -0.001 0.000 0.255 78 A C -0.241 177.331 177.584 -0.019 0.000 1.251 78 A CA -0.194 51.851 52.037 0.014 0.000 0.882 78 A CB 1.743 20.762 19.000 0.030 0.000 1.416 78 A HN 1.264 nan 8.150 nan 0.000 0.462 79 V N 0.231 120.113 119.914 -0.054 0.000 2.769 79 V HA 0.675 4.794 4.120 -0.001 0.000 0.312 79 V C -0.176 175.745 176.094 -0.289 0.000 1.061 79 V CA -0.620 61.562 62.300 -0.196 0.000 0.931 79 V CB 1.723 33.394 31.823 -0.252 0.000 1.010 79 V HN 0.887 nan 8.190 nan 0.000 0.433 80 R N 2.663 122.935 120.500 -0.380 0.000 2.561 80 R HA 0.648 4.987 4.340 -0.001 0.000 0.297 80 R C -2.089 173.944 176.300 -0.445 0.000 0.969 80 R CA -0.442 55.524 56.100 -0.223 0.000 0.879 80 R CB 1.498 31.869 30.300 0.119 0.000 1.178 80 R HN 0.527 nan 8.270 nan 0.000 0.445 81 F N 4.943 124.762 119.950 -0.218 0.000 2.495 81 F HA 0.615 5.141 4.527 -0.001 0.000 0.327 81 F C -0.067 175.757 175.800 0.041 0.000 1.103 81 F CA -0.286 57.499 58.000 -0.358 0.000 0.949 81 F CB 1.307 39.587 39.000 -1.199 0.000 1.142 81 F HN 0.475 nan 8.300 nan 0.000 0.457 82 W N 1.265 122.689 121.300 0.207 0.000 2.940 82 W HA 0.697 5.356 4.660 -0.001 0.000 0.394 82 W C -1.723 174.917 176.519 0.202 0.000 1.155 82 W CA -1.822 55.703 57.345 0.299 0.000 1.165 82 W CB 1.090 30.760 29.460 0.350 0.000 1.492 82 W HN 0.987 nan 8.180 nan 0.000 0.593 83 C N -0.516 119.038 119.300 0.423 0.000 2.849 83 C HA 0.609 5.068 4.460 -0.001 0.000 0.321 83 C C -0.419 174.634 174.990 0.105 0.000 1.245 83 C CA -0.367 58.697 59.018 0.076 0.000 1.176 83 C CB 0.854 28.479 27.740 -0.192 0.000 1.317 83 C HN 0.992 nan 8.230 nan 0.000 0.479 84 S N 0.529 116.238 115.700 0.014 0.000 2.810 84 S HA 0.962 5.431 4.470 -0.001 0.000 0.315 84 S C -1.171 173.339 174.600 -0.150 0.000 1.138 84 S CA -0.945 57.230 58.200 -0.041 0.000 0.889 84 S CB 1.398 64.623 63.200 0.041 0.000 1.236 84 S HN 1.067 nan 8.310 nan 0.000 0.548 85 L N 1.034 122.165 121.223 -0.154 0.000 2.455 85 L HA 0.545 4.884 4.340 -0.001 0.000 0.264 85 L C -2.734 174.089 176.870 -0.079 0.000 0.968 85 L CA -2.319 52.409 54.840 -0.187 0.000 0.827 85 L CB 2.248 44.089 42.059 -0.363 0.000 1.317 85 L HN 0.427 nan 8.230 nan 0.000 0.407 86 P HA 0.036 nan 4.420 nan 0.000 0.270 86 P C 0.109 177.407 177.300 -0.003 0.000 1.221 86 P CA -0.098 63.004 63.100 0.003 0.000 0.788 86 P CB 0.835 32.554 31.700 0.032 0.000 0.904 87 T N 0.573 115.129 114.554 0.005 0.000 2.781 87 T HA -0.026 4.323 4.350 -0.001 0.000 0.252 87 T C 1.927 176.635 174.700 0.013 0.000 1.039 87 T CA 1.650 63.753 62.100 0.004 0.000 1.147 87 T CB -0.810 68.062 68.868 0.005 0.000 0.865 87 T HN 0.476 nan 8.240 nan 0.000 0.423 88 A N 2.146 124.977 122.820 0.017 0.000 1.883 88 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 88 A C 2.043 179.643 177.584 0.026 0.000 1.186 88 A CA 2.063 54.112 52.037 0.021 0.000 0.624 88 A CB -0.914 18.099 19.000 0.021 0.000 0.822 88 A HN 0.378 nan 8.150 nan 0.000 0.444 89 D N 0.222 120.641 120.400 0.031 0.000 2.106 89 D HA -0.092 4.547 4.640 -0.001 0.000 0.191 89 D C 1.211 177.532 176.300 0.035 0.000 0.997 89 D CA 1.733 55.757 54.000 0.040 0.000 0.834 89 D CB -1.002 39.835 40.800 0.061 0.000 0.956 89 D HN 0.551 nan 8.370 nan 0.000 0.448 90 T N -0.204 114.363 114.554 0.022 0.000 2.891 90 T HA 0.250 4.599 4.350 -0.001 0.000 0.258 90 T C -0.019 174.700 174.700 0.030 0.000 0.942 90 T CA -0.400 61.709 62.100 0.015 0.000 1.200 90 T CB -0.096 68.768 68.868 -0.007 0.000 0.922 90 T HN -0.222 nan 8.240 nan 0.000 0.585 91 S N 3.375 119.101 115.700 0.043 0.000 2.520 91 S HA 0.421 4.890 4.470 -0.001 0.000 0.324 91 S C 0.539 175.192 174.600 0.088 0.000 1.069 91 S CA -0.859 57.377 58.200 0.060 0.000 1.121 91 S CB 0.959 64.193 63.200 0.057 0.000 0.971 91 S HN 0.740 nan 8.310 nan 0.000 0.463 92 S N 1.647 117.411 115.700 0.107 0.000 2.580 92 S HA 0.332 4.801 4.470 -0.001 0.000 0.261 92 S C 0.739 175.491 174.600 0.253 0.000 1.366 92 S CA -0.065 58.225 58.200 0.150 0.000 0.996 92 S CB -0.128 63.171 63.200 0.165 0.000 0.902 92 S HN 0.955 nan 8.310 nan 0.000 0.566 93 F N -0.703 119.276 119.950 0.048 0.000 2.524 93 F HA -0.274 4.252 4.527 -0.002 0.000 0.668 93 F C 0.252 176.076 175.800 0.041 0.000 0.491 93 F CA 1.208 59.221 58.000 0.022 0.000 0.907 93 F CB -1.498 37.497 39.000 -0.008 0.000 1.737 93 F HN 0.337 nan 8.300 nan 0.000 0.263 94 V N 3.829 123.746 119.914 0.004 0.000 2.637 94 V HA 0.222 4.341 4.120 -0.001 0.000 0.296 94 V C -1.440 174.625 176.094 -0.048 0.000 1.046 94 V CA -0.622 61.638 62.300 -0.066 0.000 1.066 94 V CB 0.680 32.523 31.823 0.033 0.000 0.968 94 V HN 0.117 nan 8.190 nan 0.000 0.483 95 P HA 0.407 nan 4.420 nan 0.000 0.275 95 P C -0.971 176.300 177.300 -0.048 0.000 1.270 95 P CA -0.417 62.668 63.100 -0.026 0.000 0.791 95 P CB 0.579 32.259 31.700 -0.033 0.000 1.089 96 L N -0.589 120.589 121.223 -0.076 0.000 2.565 96 L HA 0.374 4.713 4.340 -0.001 0.000 0.261 96 L C -1.295 175.540 176.870 -0.058 0.000 0.932 96 L CA -0.458 54.349 54.840 -0.055 0.000 0.878 96 L CB 1.609 43.650 42.059 -0.030 0.000 1.333 96 L HN 0.473 nan 8.230 nan 0.000 0.409 97 E N 4.786 124.954 120.200 -0.053 0.000 2.222 97 E HA 0.662 5.011 4.350 -0.001 0.000 0.267 97 E C -1.666 175.004 176.600 0.116 0.000 0.884 97 E CA -0.963 55.453 56.400 0.026 0.000 0.764 97 E CB 2.368 32.117 29.700 0.081 0.000 1.169 97 E HN 0.503 nan 8.360 nan 0.000 0.413 98 L N -0.240 121.138 121.223 0.259 0.000 2.370 98 L HA 0.692 5.031 4.340 -0.001 0.000 0.266 98 L C -0.546 176.572 176.870 0.413 0.000 1.002 98 L CA -1.042 54.044 54.840 0.409 0.000 0.818 98 L CB 2.154 44.482 42.059 0.449 0.000 1.325 98 L HN 0.536 nan 8.230 nan 0.000 0.418 99 R N 1.694 122.448 120.500 0.422 0.000 2.439 99 R HA 0.809 5.148 4.340 -0.001 0.000 0.310 99 R C -1.730 174.537 176.300 -0.056 0.000 0.955 99 R CA -0.688 55.513 56.100 0.169 0.000 0.853 99 R CB 2.259 32.580 30.300 0.034 0.000 1.171 99 R HN 0.666 nan 8.270 nan 0.000 0.449 100 V N 3.720 123.518 119.914 -0.194 0.000 2.376 100 V HA 0.327 4.446 4.120 -0.001 0.000 0.287 100 V C 0.026 175.959 176.094 -0.268 0.000 1.015 100 V CA -0.613 61.475 62.300 -0.353 0.000 0.834 100 V CB 1.693 33.139 31.823 -0.629 0.000 1.001 100 V HN 0.919 nan 8.190 nan 0.000 0.428 101 T N 2.394 116.865 114.554 -0.139 0.000 2.932 101 T HA 0.909 5.259 4.350 -0.001 0.000 0.289 101 T C 0.140 174.873 174.700 0.055 0.000 1.039 101 T CA -0.103 61.945 62.100 -0.086 0.000 1.024 101 T CB 2.259 71.072 68.868 -0.091 0.000 1.090 101 T HN 0.803 nan 8.240 nan 0.000 0.496 102 A N 1.349 124.190 122.820 0.035 0.000 2.388 102 A HA 0.838 5.157 4.320 -0.001 0.000 0.280 102 A C 0.953 178.446 177.584 -0.153 0.000 1.377 102 A CA -0.522 51.505 52.037 -0.018 0.000 0.863 102 A CB -0.627 18.350 19.000 -0.039 0.000 1.416 102 A HN 1.638 nan 8.150 nan 0.000 0.517 103 A N -0.466 122.193 122.820 -0.268 0.000 2.513 103 A HA 0.453 4.772 4.320 -0.001 0.000 0.274 103 A C 1.117 178.630 177.584 -0.118 0.000 1.115 103 A CA 1.116 53.044 52.037 -0.183 0.000 0.792 103 A CB -1.150 17.733 19.000 -0.194 0.000 1.053 103 A HN 2.552 nan 8.150 nan 0.000 0.515 104 S N 1.119 116.764 115.700 -0.092 0.000 1.867 104 S HA -0.042 4.427 4.470 -0.001 0.000 0.250 104 S C 1.827 176.382 174.600 -0.075 0.000 1.187 104 S CA 0.943 59.098 58.200 -0.075 0.000 1.221 104 S CB -2.019 61.139 63.200 -0.070 0.000 1.506 104 S HN 2.862 nan 8.310 nan 0.000 0.582 105 G N 1.463 110.216 108.800 -0.079 0.000 2.149 105 G HA2 0.242 4.201 3.960 -0.001 0.000 0.235 105 G HA3 0.242 4.201 3.960 -0.001 0.000 0.235 105 G C 0.482 175.326 174.900 -0.093 0.000 1.018 105 G CA 0.635 45.683 45.100 -0.087 0.000 0.728 105 G HN 2.134 nan 8.290 nan 0.000 0.508 106 A N 1.034 123.802 122.820 -0.086 0.000 2.451 106 A HA 0.632 4.952 4.320 -0.001 0.000 0.266 106 A C -1.269 176.249 177.584 -0.109 0.000 1.119 106 A CA -0.614 51.370 52.037 -0.089 0.000 0.786 106 A CB 0.383 19.338 19.000 -0.076 0.000 1.061 106 A HN 0.288 nan 8.150 nan 0.000 0.503 107 P HA 0.282 nan 4.420 nan 0.000 0.292 107 P C 0.067 177.227 177.300 -0.233 0.000 1.287 107 P CA -0.464 62.536 63.100 -0.168 0.000 0.800 107 P CB 1.250 32.861 31.700 -0.147 0.000 0.945 108 R N 2.149 122.420 120.500 -0.382 0.000 2.344 108 R HA 0.193 4.532 4.340 -0.001 0.000 0.209 108 R C -0.558 175.166 176.300 -0.959 0.000 0.886 108 R CA 0.246 55.943 56.100 -0.671 0.000 1.040 108 R CB 0.231 30.031 30.300 -0.834 0.000 1.114 108 R HN 0.305 nan 8.270 nan 0.000 0.547 109 Y N 0.127 120.257 120.300 -0.283 0.000 2.504 109 Y HA 0.423 4.972 4.550 -0.001 0.000 0.344 109 Y C -1.060 174.794 175.900 -0.076 0.000 1.023 109 Y CA -1.381 56.586 58.100 -0.222 0.000 1.020 109 Y CB 1.706 39.959 38.460 -0.346 0.000 1.282 109 Y HN 0.043 nan 8.280 nan 0.000 0.454 110 H N 3.467 122.556 119.070 0.032 0.000 2.852 110 H HA 0.454 5.009 4.556 -0.001 0.000 0.274 110 H C -1.207 174.146 175.328 0.041 0.000 1.321 110 H CA -0.471 55.596 56.048 0.032 0.000 1.582 110 H CB 0.589 30.357 29.762 0.009 0.000 1.699 110 H HN 0.703 nan 8.280 nan 0.000 0.546 111 R N 3.028 123.522 120.500 -0.011 0.000 2.803 111 R HA 0.457 4.796 4.340 -0.001 0.000 0.276 111 R C -1.099 175.144 176.300 -0.095 0.000 0.978 111 R CA -1.013 55.034 56.100 -0.088 0.000 0.939 111 R CB 2.694 32.965 30.300 -0.048 0.000 1.179 111 R HN 0.214 nan 8.270 nan 0.000 0.472 112 V N 4.772 124.598 119.914 -0.146 0.000 2.435 112 V HA 0.492 4.611 4.120 -0.001 0.000 0.290 112 V C 0.046 175.994 176.094 -0.244 0.000 1.030 112 V CA -0.680 61.516 62.300 -0.173 0.000 0.881 112 V CB 1.559 33.263 31.823 -0.198 0.000 0.983 112 V HN 0.663 nan 8.190 nan 0.000 0.445 113 I N 2.345 122.764 120.570 -0.251 0.000 2.533 113 I HA 0.597 4.766 4.170 -0.001 0.000 0.290 113 I C -0.870 175.068 176.117 -0.299 0.000 1.056 113 I CA -0.549 60.599 61.300 -0.254 0.000 1.057 113 I CB 2.057 40.015 38.000 -0.069 0.000 1.240 113 I HN 0.701 nan 8.210 nan 0.000 0.423 114 H N 6.890 125.945 119.070 -0.025 0.000 2.820 114 H HA 0.395 4.950 4.556 -0.001 0.000 0.278 114 H C 0.922 176.243 175.328 -0.011 0.000 1.142 114 H CA -0.489 55.532 56.048 -0.046 0.000 1.346 114 H CB 0.833 30.549 29.762 -0.076 0.000 1.438 114 H HN 0.622 nan 8.280 nan 0.000 0.473 115 I N 1.939 122.558 120.570 0.081 0.000 2.113 115 I HA -0.454 3.715 4.170 -0.001 0.000 0.242 115 I C 1.988 178.155 176.117 0.084 0.000 1.057 115 I CA 2.234 63.572 61.300 0.062 0.000 1.314 115 I CB -0.457 37.570 38.000 0.045 0.000 1.022 115 I HN 0.737 nan 8.210 nan 0.000 0.408 116 N N 0.830 119.602 118.700 0.120 0.000 2.513 116 N HA -0.201 4.538 4.740 -0.001 0.000 0.187 116 N C 0.974 176.560 175.510 0.127 0.000 1.056 116 N CA 1.061 54.207 53.050 0.160 0.000 0.907 116 N CB -0.322 38.298 38.487 0.221 0.000 0.954 116 N HN 0.533 nan 8.380 nan 0.000 0.445 117 E N 0.063 120.308 120.200 0.076 0.000 2.685 117 E HA 0.111 4.461 4.350 -0.001 0.000 0.208 117 E C -0.224 176.311 176.600 -0.108 0.000 0.996 117 E CA -0.155 56.247 56.400 0.003 0.000 1.054 117 E CB 0.924 30.645 29.700 0.036 0.000 1.075 117 E HN 0.434 nan 8.360 nan 0.000 0.460 118 V N -2.687 117.161 119.914 -0.110 0.000 3.265 118 V HA 0.199 4.318 4.120 -0.001 0.000 0.346 118 V C 0.288 176.305 176.094 -0.130 0.000 1.447 118 V CA -0.650 61.533 62.300 -0.195 0.000 1.179 118 V CB 0.010 31.906 31.823 0.122 0.000 1.103 118 V HN -0.099 nan 8.190 nan 0.000 0.530 119 V N 2.958 122.779 119.914 -0.155 0.000 2.475 119 V HA 0.221 4.340 4.120 -0.001 0.000 0.292 119 V C 0.067 176.108 176.094 -0.088 0.000 1.003 119 V CA 0.543 62.791 62.300 -0.087 0.000 1.120 119 V CB 0.812 32.548 31.823 -0.145 0.000 0.937 119 V HN 0.488 nan 8.190 nan 0.000 0.476 120 L N 7.450 128.716 121.223 0.072 0.000 2.319 120 L HA 0.560 4.899 4.340 -0.001 0.000 0.281 120 L C -0.367 176.522 176.870 0.030 0.000 1.005 120 L CA 0.065 54.942 54.840 0.061 0.000 0.828 120 L CB 1.235 43.311 42.059 0.028 0.000 1.227 120 L HN 0.492 nan 8.230 nan 0.000 0.415 121 L N 3.140 124.363 121.223 0.000 0.000 2.421 121 L HA 0.397 4.736 4.340 -0.001 0.000 0.263 121 L C 0.031 176.907 176.870 0.009 0.000 1.122 121 L CA -0.840 54.005 54.840 0.009 0.000 0.804 121 L CB 0.886 42.952 42.059 0.011 0.000 1.150 121 L HN 0.552 nan 8.230 nan 0.000 0.457 122 D N 0.498 120.913 120.400 0.026 0.000 2.344 122 D HA 0.325 4.964 4.640 -0.001 0.000 0.244 122 D C 0.047 176.374 176.300 0.045 0.000 1.134 122 D CA -0.080 53.934 54.000 0.023 0.000 0.930 122 D CB 1.350 42.170 40.800 0.033 0.000 1.175 122 D HN 0.570 nan 8.370 nan 0.000 0.437 123 A N 2.011 124.850 122.820 0.033 0.000 2.386 123 A HA 0.447 4.766 4.320 -0.001 0.000 0.248 123 A C -2.120 175.513 177.584 0.081 0.000 1.082 123 A CA -0.817 51.246 52.037 0.044 0.000 0.789 123 A CB -0.160 18.856 19.000 0.027 0.000 1.025 123 A HN 0.327 nan 8.150 nan 0.000 0.490 124 P HA 0.451 nan 4.420 nan 0.000 0.282 124 P C -0.540 176.812 177.300 0.087 0.000 1.286 124 P CA -0.269 62.906 63.100 0.125 0.000 0.777 124 P CB 0.583 32.321 31.700 0.064 0.000 1.184 125 V N -2.050 117.930 119.914 0.111 0.000 3.236 125 V HA 0.555 4.674 4.120 -0.001 0.000 0.287 125 V C -0.170 175.986 176.094 0.104 0.000 1.491 125 V CA 0.267 62.621 62.300 0.090 0.000 1.037 125 V CB 1.438 33.305 31.823 0.073 0.000 1.160 125 V HN 0.822 nan 8.190 nan 0.000 0.453 126 G N 3.242 112.090 108.800 0.079 0.000 2.204 126 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.244 126 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.244 126 G C -0.496 174.458 174.900 0.090 0.000 1.062 126 G CA 0.269 45.411 45.100 0.070 0.000 0.798 126 G HN 1.218 nan 8.290 nan 0.000 0.496 127 L N 0.424 121.706 121.223 0.098 0.000 2.453 127 L HA 0.648 4.987 4.340 -0.001 0.000 0.272 127 L C 0.400 177.316 176.870 0.076 0.000 1.182 127 L CA -0.178 54.733 54.840 0.119 0.000 0.858 127 L CB 1.550 43.661 42.059 0.088 0.000 1.120 127 L HN 0.715 nan 8.230 nan 0.000 0.474 128 V N 5.780 125.737 119.914 0.071 0.000 2.559 128 V HA 0.776 4.895 4.120 -0.001 0.000 0.289 128 V C -0.525 175.547 176.094 -0.038 0.000 1.036 128 V CA -0.123 62.184 62.300 0.012 0.000 0.887 128 V CB 1.409 33.232 31.823 -0.000 0.000 1.022 128 V HN 1.084 nan 8.190 nan 0.000 0.442 129 A N 7.585 130.352 122.820 -0.089 0.000 2.301 129 A HA 0.984 5.303 4.320 -0.001 0.000 0.312 129 A C -0.092 177.412 177.584 -0.133 0.000 1.182 129 A CA -0.596 51.317 52.037 -0.208 0.000 0.826 129 A CB 0.808 19.589 19.000 -0.365 0.000 1.134 129 A HN 1.204 nan 8.150 nan 0.000 0.501 130 R N 2.556 122.978 120.500 -0.131 0.000 2.740 130 R HA 0.666 5.006 4.340 -0.001 0.000 0.273 130 R C -1.521 174.745 176.300 -0.058 0.000 0.998 130 R CA -0.865 55.193 56.100 -0.071 0.000 0.900 130 R CB 0.844 31.114 30.300 -0.049 0.000 1.223 130 R HN 0.529 nan 8.270 nan 0.000 0.466 131 L N 1.301 122.510 121.223 -0.024 0.000 2.476 131 L HA 0.367 4.707 4.340 -0.001 0.000 0.264 131 L C 0.381 177.245 176.870 -0.009 0.000 1.224 131 L CA -0.542 54.295 54.840 -0.004 0.000 0.821 131 L CB 0.877 42.940 42.059 0.007 0.000 1.101 131 L HN 0.867 nan 8.230 nan 0.000 0.488 132 A N 0.738 123.556 122.820 -0.003 0.000 2.280 132 A HA 0.149 4.469 4.320 -0.001 0.000 0.320 132 A C 0.223 177.788 177.584 -0.032 0.000 1.366 132 A CA -0.488 51.543 52.037 -0.010 0.000 0.938 132 A CB 0.185 19.194 19.000 0.015 0.000 1.157 132 A HN 0.728 nan 8.150 nan 0.000 0.536 133 D N 2.942 123.328 120.400 -0.024 0.000 2.629 133 D HA -0.059 4.581 4.640 -0.001 0.000 0.259 133 D C 0.827 177.108 176.300 -0.031 0.000 1.305 133 D CA 1.143 55.128 54.000 -0.025 0.000 0.937 133 D CB 0.177 40.966 40.800 -0.019 0.000 1.055 133 D HN 0.713 nan 8.370 nan 0.000 0.471 134 E N -1.532 118.638 120.200 -0.050 0.000 2.662 134 E HA 0.081 4.430 4.350 -0.001 0.000 0.187 134 E C 0.170 176.689 176.600 -0.136 0.000 0.924 134 E CA -0.061 56.303 56.400 -0.061 0.000 1.330 134 E CB -0.452 29.233 29.700 -0.024 0.000 1.136 134 E HN 0.185 nan 8.360 nan 0.000 0.569 135 S N -0.849 114.746 115.700 -0.175 0.000 2.674 135 S HA 0.080 4.549 4.470 -0.001 0.000 0.291 135 S C 0.464 174.907 174.600 -0.260 0.000 1.119 135 S CA -0.386 57.649 58.200 -0.274 0.000 1.288 135 S CB -0.809 62.083 63.200 -0.515 0.000 1.291 135 S HN 0.397 nan 8.310 nan 0.000 0.417 136 G N 1.410 110.027 108.800 -0.304 0.000 3.639 136 G HA2 0.499 4.458 3.960 -0.001 0.000 0.279 136 G HA3 0.499 4.458 3.960 -0.001 0.000 0.279 136 G C -0.211 174.703 174.900 0.023 0.000 1.312 136 G CA -0.127 44.907 45.100 -0.111 0.000 1.355 136 G HN 0.639 nan 8.290 nan 0.000 0.595 137 H N -0.888 118.192 119.070 0.017 0.000 2.670 137 H HA 0.529 5.084 4.556 -0.000 0.000 0.361 137 H C -0.489 174.840 175.328 0.001 0.000 1.169 137 H CA -1.104 54.950 56.048 0.009 0.000 1.198 137 H CB 1.804 31.565 29.762 -0.002 0.000 1.700 137 H HN -0.101 nan 8.280 nan 0.000 0.542 138 V N 1.969 121.958 119.914 0.126 0.000 2.532 138 V HA 0.293 4.412 4.120 -0.001 0.000 0.295 138 V C -0.026 176.034 176.094 -0.058 0.000 1.041 138 V CA -0.728 61.561 62.300 -0.019 0.000 0.926 138 V CB 1.945 33.684 31.823 -0.140 0.000 0.992 138 V HN 0.453 nan 8.190 nan 0.000 0.457 139 V N 5.512 125.369 119.914 -0.096 0.000 2.448 139 V HA 0.477 4.596 4.120 -0.001 0.000 0.295 139 V C -0.322 175.702 176.094 -0.116 0.000 1.025 139 V CA -0.540 61.717 62.300 -0.073 0.000 0.859 139 V CB 1.716 33.513 31.823 -0.043 0.000 0.988 139 V HN 0.602 nan 8.190 nan 0.000 0.431 140 L N 5.737 126.924 121.223 -0.060 0.000 2.341 140 L HA 0.691 5.030 4.340 -0.001 0.000 0.278 140 L C -0.448 176.447 176.870 0.042 0.000 1.005 140 L CA -0.524 54.325 54.840 0.016 0.000 0.818 140 L CB 1.875 44.017 42.059 0.138 0.000 1.259 140 L HN 0.694 nan 8.230 nan 0.000 0.418 141 R N 3.574 124.098 120.500 0.039 0.000 2.686 141 R HA 0.614 4.953 4.340 -0.001 0.000 0.283 141 R C -1.540 174.799 176.300 0.064 0.000 0.978 141 R CA -0.517 55.492 56.100 -0.152 0.000 0.897 141 R CB 2.214 32.424 30.300 -0.151 0.000 1.192 141 R HN 0.615 nan 8.270 nan 0.000 0.457 142 W N 1.249 122.478 121.300 -0.118 0.000 3.018 142 W HA 0.708 5.366 4.660 -0.002 0.000 0.382 142 W C -2.033 174.410 176.519 -0.126 0.000 1.161 142 W CA -1.140 56.131 57.345 -0.123 0.000 1.144 142 W CB 0.714 30.081 29.460 -0.156 0.000 1.499 142 W HN 0.267 nan 8.180 nan 0.000 0.596 143 L N 2.273 123.600 121.223 0.172 0.000 2.370 143 L HA 0.582 4.921 4.340 -0.001 0.000 0.266 143 L C -2.034 174.953 176.870 0.195 0.000 1.002 143 L CA -2.370 52.521 54.840 0.086 0.000 0.818 143 L CB 2.132 44.228 42.059 0.061 0.000 1.325 143 L HN 0.099 nan 8.230 nan 0.000 0.418 144 P HA 0.072 nan 4.420 nan 0.000 0.268 144 P C -2.609 174.822 177.300 0.217 0.000 1.208 144 P CA -1.118 62.169 63.100 0.311 0.000 0.777 144 P CB -0.584 31.281 31.700 0.274 0.000 0.875 145 P HA 0.044 nan 4.420 nan 0.000 0.261 145 P C -2.174 175.185 177.300 0.098 0.000 1.183 145 P CA -0.723 62.459 63.100 0.137 0.000 0.761 145 P CB -1.064 30.709 31.700 0.121 0.000 0.785 146 P HA -0.084 nan 4.420 nan 0.000 0.267 146 P C 0.343 177.670 177.300 0.046 0.000 1.201 146 P CA 0.664 63.798 63.100 0.056 0.000 0.775 146 P CB 0.212 31.939 31.700 0.045 0.000 0.854 147 E N -2.158 118.064 120.200 0.037 0.000 2.586 147 E HA -0.159 4.190 4.350 -0.001 0.000 0.259 147 E C -0.547 176.068 176.600 0.024 0.000 1.107 147 E CA 1.070 57.486 56.400 0.028 0.000 0.754 147 E CB -2.886 26.829 29.700 0.024 0.000 1.335 147 E HN 0.460 nan 8.360 nan 0.000 0.411 148 T N 2.494 117.066 114.554 0.030 0.000 2.758 148 T HA 0.392 4.741 4.350 -0.001 0.000 0.285 148 T C -1.950 172.756 174.700 0.010 0.000 0.981 148 T CA -1.179 60.931 62.100 0.017 0.000 0.965 148 T CB 1.905 70.789 68.868 0.028 0.000 0.927 148 T HN -0.035 nan 8.240 nan 0.000 0.448 149 P HA 0.014 nan 4.420 nan 0.000 0.267 149 P C 0.438 177.739 177.300 0.002 0.000 1.200 149 P CA -0.509 62.585 63.100 -0.010 0.000 0.772 149 P CB 0.337 32.015 31.700 -0.037 0.000 0.855 150 M N 2.400 122.018 119.600 0.031 0.000 2.775 150 M HA -0.174 4.305 4.480 -0.001 0.000 0.167 150 M C 1.474 177.820 176.300 0.077 0.000 1.214 150 M CA 1.195 56.538 55.300 0.071 0.000 0.694 150 M CB -2.268 30.413 32.600 0.135 0.000 1.202 150 M HN 0.703 nan 8.290 nan 0.000 0.766 151 T N -2.577 112.008 114.554 0.051 0.000 2.774 151 T HA -0.289 4.060 4.350 -0.001 0.000 0.264 151 T C 1.681 176.401 174.700 0.032 0.000 1.037 151 T CA 2.124 64.259 62.100 0.059 0.000 1.152 151 T CB -0.704 68.209 68.868 0.075 0.000 0.842 151 T HN 0.718 nan 8.240 nan 0.000 0.483 152 S N 0.895 116.578 115.700 -0.027 0.000 2.493 152 S HA -0.172 4.297 4.470 -0.001 0.000 0.243 152 S C 1.070 175.454 174.600 -0.361 0.000 0.991 152 S CA 0.782 58.874 58.200 -0.180 0.000 0.957 152 S CB -0.740 62.309 63.200 -0.252 0.000 0.756 152 S HN 0.827 nan 8.310 nan 0.000 0.521 153 H N 0.064 119.150 119.070 0.027 0.000 2.505 153 H HA 0.471 5.026 4.556 -0.001 0.000 0.260 153 H C -0.617 174.697 175.328 -0.024 0.000 1.168 153 H CA -0.442 55.621 56.048 0.026 0.000 0.945 153 H CB 0.024 29.834 29.762 0.080 0.000 1.800 153 H HN 0.409 nan 8.280 nan 0.000 0.586 154 I N 2.808 123.368 120.570 -0.016 0.000 2.354 154 I HA 0.231 4.400 4.170 -0.001 0.000 0.292 154 I C 0.456 176.376 176.117 -0.328 0.000 0.989 154 I CA -0.744 60.442 61.300 -0.190 0.000 1.188 154 I CB 1.256 39.106 38.000 -0.251 0.000 1.342 154 I HN 0.164 nan 8.210 nan 0.000 0.457 155 R N 5.331 125.662 120.500 -0.282 0.000 2.540 155 R HA 0.658 4.997 4.340 -0.001 0.000 0.287 155 R C -1.691 174.491 176.300 -0.197 0.000 0.980 155 R CA -0.649 55.352 56.100 -0.166 0.000 0.966 155 R CB 1.066 31.377 30.300 0.017 0.000 1.106 155 R HN 0.362 nan 8.270 nan 0.000 0.480 156 Y N -0.481 120.013 120.300 0.323 0.000 2.598 156 Y HA 0.429 4.978 4.550 -0.001 0.000 0.340 156 Y C -0.183 175.825 175.900 0.181 0.000 1.038 156 Y CA -1.066 57.199 58.100 0.274 0.000 1.100 156 Y CB 2.251 40.830 38.460 0.199 0.000 1.281 156 Y HN 0.643 nan 8.280 nan 0.000 0.488 157 E N 1.114 121.352 120.200 0.063 0.000 2.246 157 E HA 0.532 4.881 4.350 -0.001 0.000 0.266 157 E C -1.899 174.680 176.600 -0.035 0.000 0.880 157 E CA -0.628 55.738 56.400 -0.058 0.000 0.762 157 E CB 1.865 31.348 29.700 -0.362 0.000 1.180 157 E HN 0.488 nan 8.360 nan 0.000 0.416 158 V N 4.063 123.965 119.914 -0.020 0.000 2.546 158 V HA 0.211 4.330 4.120 -0.001 0.000 0.284 158 V C 0.252 176.319 176.094 -0.045 0.000 1.050 158 V CA -0.399 61.864 62.300 -0.063 0.000 0.981 158 V CB 1.391 33.177 31.823 -0.061 0.000 0.990 158 V HN 0.673 nan 8.190 nan 0.000 0.474 159 D N 3.116 123.386 120.400 -0.217 0.000 2.269 159 D HA 0.500 5.139 4.640 -0.001 0.000 0.244 159 D C -1.411 174.678 176.300 -0.352 0.000 0.992 159 D CA -0.344 53.423 54.000 -0.388 0.000 0.894 159 D CB 2.463 42.716 40.800 -0.911 0.000 1.248 159 D HN 0.281 nan 8.370 nan 0.000 0.468 160 V N 2.495 122.208 119.914 -0.335 0.000 2.419 160 V HA 0.245 4.364 4.120 -0.001 0.000 0.287 160 V C 0.052 175.949 176.094 -0.327 0.000 1.017 160 V CA -0.687 61.360 62.300 -0.422 0.000 0.844 160 V CB 1.260 32.852 31.823 -0.385 0.000 1.011 160 V HN 0.536 nan 8.190 nan 0.000 0.429 161 S N 2.718 118.221 115.700 -0.328 0.000 2.646 161 S HA 0.666 5.135 4.470 -0.001 0.000 0.276 161 S C 0.986 175.534 174.600 -0.086 0.000 1.222 161 S CA 0.228 58.306 58.200 -0.203 0.000 1.014 161 S CB 1.849 64.915 63.200 -0.223 0.000 0.991 161 S HN 0.946 nan 8.310 nan 0.000 0.533 162 A N 1.056 123.844 122.820 -0.053 0.000 2.431 162 A HA 0.654 4.973 4.320 -0.001 0.000 0.239 162 A C 0.799 178.297 177.584 -0.142 0.000 1.230 162 A CA 0.298 52.285 52.037 -0.082 0.000 0.928 162 A CB -0.325 18.671 19.000 -0.008 0.000 1.006 162 A HN 1.568 nan 8.150 nan 0.000 0.520 163 G N 0.981 109.712 108.800 -0.116 0.000 3.233 163 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.686 163 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.686 163 G C 0.318 175.166 174.900 -0.086 0.000 1.153 163 G CA 0.033 45.067 45.100 -0.110 0.000 0.853 163 G HN 0.824 nan 8.290 nan 0.000 0.582 164 N N 0.468 119.122 118.700 -0.076 0.000 2.271 164 N HA -0.376 4.363 4.740 -0.001 0.000 0.192 164 N C 2.169 177.647 175.510 -0.053 0.000 0.906 164 N CA 3.005 56.019 53.050 -0.060 0.000 0.920 164 N CB -0.675 37.781 38.487 -0.052 0.000 1.064 164 N HN 1.465 nan 8.380 nan 0.000 0.752 165 G N 0.502 109.269 108.800 -0.056 0.000 2.404 165 G HA2 0.048 4.007 3.960 -0.001 0.000 0.215 165 G HA3 0.048 4.007 3.960 -0.001 0.000 0.215 165 G C 1.805 176.673 174.900 -0.053 0.000 1.174 165 G CA 1.526 46.596 45.100 -0.051 0.000 0.780 165 G HN 0.680 nan 8.290 nan 0.000 0.537 166 A N 0.129 122.908 122.820 -0.067 0.000 1.898 166 A HA 0.431 4.750 4.320 -0.001 0.000 0.214 166 A C 2.016 179.568 177.584 -0.054 0.000 1.183 166 A CA 1.469 53.467 52.037 -0.066 0.000 0.622 166 A CB -0.872 18.073 19.000 -0.093 0.000 0.824 166 A HN 1.711 nan 8.150 nan 0.000 0.444 167 G N -0.013 108.751 108.800 -0.059 0.000 2.363 167 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.286 167 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.286 167 G C 0.135 175.008 174.900 -0.046 0.000 0.975 167 G CA 0.490 45.558 45.100 -0.053 0.000 1.309 167 G HN 1.038 nan 8.290 nan 0.000 0.491 168 S N -1.570 114.100 115.700 -0.050 0.000 2.998 168 S HA 0.927 5.396 4.470 -0.001 0.000 0.323 168 S C -0.028 174.538 174.600 -0.057 0.000 1.141 168 S CA -0.269 57.909 58.200 -0.037 0.000 0.873 168 S CB 2.488 65.683 63.200 -0.009 0.000 1.315 168 S HN 1.861 nan 8.310 nan 0.000 0.637 169 V N -0.918 118.966 119.914 -0.049 0.000 3.216 169 V HA 0.762 4.881 4.120 -0.001 0.000 0.273 169 V C -1.851 174.194 176.094 -0.082 0.000 1.664 169 V CA -0.848 61.401 62.300 -0.085 0.000 1.021 169 V CB 1.239 33.011 31.823 -0.084 0.000 1.250 169 V HN 1.083 nan 8.190 nan 0.000 0.463 170 Q N 1.575 121.307 119.800 -0.113 0.000 2.378 170 Q HA 0.618 4.957 4.340 -0.001 0.000 0.262 170 Q C -1.994 173.950 176.000 -0.095 0.000 0.978 170 Q CA -0.831 54.915 55.803 -0.096 0.000 0.918 170 Q CB 2.557 31.222 28.738 -0.122 0.000 1.415 170 Q HN 0.862 nan 8.270 nan 0.000 0.409 171 R N 1.726 122.196 120.500 -0.051 0.000 2.670 171 R HA 0.701 5.040 4.340 -0.001 0.000 0.289 171 R C -1.461 174.843 176.300 0.007 0.000 0.965 171 R CA -0.719 55.364 56.100 -0.028 0.000 0.899 171 R CB 2.337 32.637 30.300 -0.000 0.000 1.173 171 R HN 0.496 nan 8.270 nan 0.000 0.456 172 V N 2.316 122.245 119.914 0.025 0.000 2.686 172 V HA 0.349 4.468 4.120 -0.001 0.000 0.306 172 V C -0.916 175.235 176.094 0.094 0.000 1.065 172 V CA -0.713 61.621 62.300 0.057 0.000 0.894 172 V CB 2.196 34.053 31.823 0.057 0.000 1.004 172 V HN 0.611 nan 8.190 nan 0.000 0.424 173 E N 6.690 126.960 120.200 0.116 0.000 2.052 173 E HA 0.351 4.700 4.350 -0.001 0.000 0.283 173 E C -0.345 176.365 176.600 0.183 0.000 1.071 173 E CA -0.426 56.071 56.400 0.161 0.000 0.851 173 E CB 1.172 30.962 29.700 0.150 0.000 1.066 173 E HN 0.537 nan 8.360 nan 0.000 0.396 174 I N 3.654 124.374 120.570 0.249 0.000 2.441 174 I HA 0.086 4.255 4.170 -0.001 0.000 0.287 174 I C 0.862 177.140 176.117 0.269 0.000 1.049 174 I CA -0.767 60.719 61.300 0.311 0.000 1.381 174 I CB 0.057 38.371 38.000 0.522 0.000 1.409 174 I HN 0.341 nan 8.210 nan 0.000 0.523 175 L N 5.056 126.402 121.223 0.206 0.000 2.514 175 L HA -0.020 4.319 4.340 -0.001 0.000 0.280 175 L C 1.273 178.246 176.870 0.171 0.000 1.223 175 L CA 0.349 55.281 54.840 0.153 0.000 0.864 175 L CB -0.074 42.049 42.059 0.106 0.000 1.118 175 L HN 0.587 nan 8.230 nan 0.000 0.494 176 E N 2.733 123.001 120.200 0.114 0.000 2.493 176 E HA 0.045 4.394 4.350 -0.001 0.000 0.255 176 E C 0.984 177.627 176.600 0.073 0.000 0.999 176 E CA 0.771 57.218 56.400 0.079 0.000 0.934 176 E CB 0.251 29.986 29.700 0.057 0.000 0.940 176 E HN 0.805 nan 8.360 nan 0.000 0.473 177 G N 4.570 113.431 108.800 0.101 0.000 2.176 177 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.253 177 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.253 177 G C 0.356 175.344 174.900 0.147 0.000 0.979 177 G CA 0.184 45.346 45.100 0.104 0.000 0.641 177 G HN 0.562 nan 8.290 nan 0.000 0.530 178 R N 0.017 120.645 120.500 0.214 0.000 2.536 178 R HA 0.603 4.942 4.340 -0.001 0.000 0.279 178 R C 1.294 177.620 176.300 0.044 0.000 1.001 178 R CA 0.434 56.597 56.100 0.105 0.000 1.027 178 R CB 0.998 31.361 30.300 0.104 0.000 1.096 178 R HN 0.384 nan 8.270 nan 0.000 0.502 179 T N -2.239 112.084 114.554 -0.386 0.000 3.144 179 T HA 0.196 4.546 4.350 -0.001 0.000 0.290 179 T C 0.156 173.827 174.700 -1.715 0.000 0.966 179 T CA -0.372 60.989 62.100 -1.231 0.000 0.907 179 T CB 0.416 68.712 68.868 -0.952 0.000 1.152 179 T HN 0.547 nan 8.240 nan 0.000 0.532 180 E N 0.684 120.364 120.200 -0.867 0.000 2.263 180 E HA 0.670 5.019 4.350 -0.001 0.000 0.264 180 E C -1.050 175.419 176.600 -0.219 0.000 0.923 180 E CA -0.816 55.248 56.400 -0.561 0.000 0.802 180 E CB 2.044 31.569 29.700 -0.292 0.000 1.228 180 E HN 0.586 nan 8.360 nan 0.000 0.417 181 C N 0.356 119.642 119.300 -0.023 0.000 3.254 181 C HA 0.511 4.970 4.460 -0.001 0.000 0.405 181 C C -1.078 173.941 174.990 0.048 0.000 1.027 181 C CA -1.068 57.998 59.018 0.079 0.000 1.192 181 C CB -0.372 27.499 27.740 0.218 0.000 1.567 181 C HN 0.460 nan 8.230 nan 0.000 0.582 182 V N 3.443 123.360 119.914 0.005 0.000 2.607 182 V HA 0.471 4.590 4.120 -0.001 0.000 0.289 182 V C 0.193 176.254 176.094 -0.055 0.000 1.053 182 V CA -0.300 61.983 62.300 -0.028 0.000 0.996 182 V CB 1.515 33.303 31.823 -0.058 0.000 0.995 182 V HN 0.810 nan 8.190 nan 0.000 0.476 183 L N 4.103 125.297 121.223 -0.049 0.000 2.318 183 L HA 0.444 4.783 4.340 -0.001 0.000 0.277 183 L C 0.212 177.023 176.870 -0.099 0.000 1.008 183 L CA 0.238 55.057 54.840 -0.035 0.000 0.846 183 L CB 1.406 43.517 42.059 0.086 0.000 1.220 183 L HN 0.761 nan 8.230 nan 0.000 0.423 184 S N 2.926 118.499 115.700 -0.212 0.000 2.730 184 S HA 0.411 4.880 4.470 -0.001 0.000 0.284 184 S C 0.706 175.273 174.600 -0.056 0.000 1.153 184 S CA -0.297 57.754 58.200 -0.249 0.000 0.995 184 S CB 0.772 63.712 63.200 -0.433 0.000 1.058 184 S HN 0.798 nan 8.310 nan 0.000 0.552 185 N N -0.053 118.666 118.700 0.032 0.000 2.776 185 N HA -0.139 4.600 4.740 -0.001 0.000 0.249 185 N C -1.170 174.339 175.510 -0.002 0.000 1.111 185 N CA 0.517 53.580 53.050 0.021 0.000 0.711 185 N CB -1.654 36.826 38.487 -0.011 0.000 1.065 185 N HN 0.524 nan 8.380 nan 0.000 0.556 186 L N 0.737 121.967 121.223 0.012 0.000 2.275 186 L HA 0.338 4.677 4.340 -0.001 0.000 0.288 186 L C 1.175 178.132 176.870 0.145 0.000 1.046 186 L CA -0.723 54.101 54.840 -0.026 0.000 0.805 186 L CB 1.009 43.008 42.059 -0.100 0.000 1.193 186 L HN -0.035 nan 8.230 nan 0.000 0.426 187 R N 1.843 122.483 120.500 0.232 0.000 2.697 187 R HA 0.119 4.458 4.340 -0.001 0.000 0.265 187 R C 0.298 176.715 176.300 0.196 0.000 1.009 187 R CA 0.397 56.614 56.100 0.195 0.000 1.099 187 R CB 0.459 30.867 30.300 0.180 0.000 0.965 187 R HN 0.726 nan 8.270 nan 0.000 0.428 188 G N 1.871 110.736 108.800 0.110 0.000 2.544 188 G HA2 0.182 4.141 3.960 -0.001 0.000 0.242 188 G HA3 0.182 4.141 3.960 -0.001 0.000 0.242 188 G C -0.380 174.547 174.900 0.044 0.000 1.247 188 G CA -0.073 45.074 45.100 0.079 0.000 0.840 188 G HN 0.826 nan 8.290 nan 0.000 0.578 189 R N -1.054 119.462 120.500 0.026 0.000 3.863 189 R HA -0.178 4.161 4.340 -0.001 0.000 0.313 189 R C 0.196 176.458 176.300 -0.063 0.000 1.202 189 R CA 1.245 57.338 56.100 -0.011 0.000 0.852 189 R CB -2.062 28.231 30.300 -0.012 0.000 1.292 189 R HN 0.749 nan 8.270 nan 0.000 0.519 190 T N -1.327 113.160 114.554 -0.112 0.000 2.948 190 T HA 0.494 4.843 4.350 -0.001 0.000 0.285 190 T C -0.066 174.386 174.700 -0.414 0.000 1.019 190 T CA -0.984 60.936 62.100 -0.300 0.000 1.013 190 T CB 2.161 70.765 68.868 -0.439 0.000 1.117 190 T HN 0.200 nan 8.240 nan 0.000 0.533 191 R N 0.726 120.926 120.500 -0.500 0.000 2.288 191 R HA 0.407 4.746 4.340 -0.001 0.000 0.326 191 R C -1.607 174.403 176.300 -0.482 0.000 0.959 191 R CA -0.562 55.325 56.100 -0.355 0.000 0.834 191 R CB 0.430 30.618 30.300 -0.187 0.000 1.157 191 R HN 0.611 nan 8.270 nan 0.000 0.470 192 Y N 1.466 121.734 120.300 -0.052 0.000 2.342 192 Y HA 0.284 4.833 4.550 -0.002 0.000 0.334 192 Y C 0.303 176.004 175.900 -0.333 0.000 1.067 192 Y CA -0.398 57.547 58.100 -0.258 0.000 1.128 192 Y CB 2.420 40.689 38.460 -0.318 0.000 1.200 192 Y HN 0.386 nan 8.280 nan 0.000 0.464 193 T N 5.442 119.804 114.554 -0.319 0.000 2.788 193 T HA 0.465 4.814 4.350 -0.001 0.000 0.296 193 T C -0.969 173.480 174.700 -0.418 0.000 1.009 193 T CA -0.553 61.406 62.100 -0.236 0.000 0.949 193 T CB -0.365 68.408 68.868 -0.160 0.000 0.946 193 T HN 0.171 nan 8.240 nan 0.000 0.453 194 F N 2.134 122.045 119.950 -0.066 0.000 2.408 194 F HA 0.745 5.271 4.527 -0.002 0.000 0.344 194 F C 0.554 176.260 175.800 -0.157 0.000 1.112 194 F CA -1.087 56.844 58.000 -0.116 0.000 1.096 194 F CB 1.091 40.054 39.000 -0.061 0.000 1.129 194 F HN 0.588 nan 8.300 nan 0.000 0.486 195 A N 2.214 124.968 122.820 -0.110 0.000 2.515 195 A HA 0.879 5.199 4.320 -0.001 0.000 0.298 195 A C -1.607 175.936 177.584 -0.068 0.000 1.059 195 A CA -0.741 51.218 52.037 -0.130 0.000 0.698 195 A CB 1.558 20.374 19.000 -0.308 0.000 1.289 195 A HN 0.524 nan 8.150 nan 0.000 0.404 196 V N 2.452 122.394 119.914 0.046 0.000 2.823 196 V HA 0.758 4.877 4.120 -0.001 0.000 0.312 196 V C 0.067 176.220 176.094 0.099 0.000 1.072 196 V CA -0.733 61.528 62.300 -0.064 0.000 0.937 196 V CB 1.856 33.254 31.823 -0.708 0.000 1.013 196 V HN 1.167 nan 8.190 nan 0.000 0.430 197 R N 2.787 123.220 120.500 -0.111 0.000 2.950 197 R HA 0.990 5.329 4.340 -0.001 0.000 0.253 197 R C -1.174 175.151 176.300 0.041 0.000 1.168 197 R CA -0.739 55.187 56.100 -0.289 0.000 1.014 197 R CB 2.340 32.015 30.300 -1.040 0.000 1.228 197 R HN 0.859 nan 8.270 nan 0.000 0.487 198 A N 0.772 123.736 122.820 0.239 0.000 2.574 198 A HA 0.658 4.977 4.320 -0.001 0.000 0.297 198 A C -1.360 176.379 177.584 0.259 0.000 1.062 198 A CA -0.882 51.361 52.037 0.343 0.000 0.686 198 A CB 2.003 21.145 19.000 0.237 0.000 1.285 198 A HN 0.786 nan 8.150 nan 0.000 0.403 199 R N 2.040 122.546 120.500 0.009 0.000 2.740 199 R HA 0.521 4.861 4.340 -0.001 0.000 0.273 199 R C -1.083 175.093 176.300 -0.207 0.000 0.998 199 R CA -1.004 54.952 56.100 -0.240 0.000 0.900 199 R CB 1.235 31.104 30.300 -0.718 0.000 1.223 199 R HN 0.700 nan 8.270 nan 0.000 0.466 200 M N 3.157 122.653 119.600 -0.173 0.000 2.303 200 M HA 0.074 4.553 4.480 -0.001 0.000 0.350 200 M C 0.857 177.133 176.300 -0.040 0.000 1.518 200 M CA 0.488 55.729 55.300 -0.099 0.000 1.070 200 M CB 0.441 32.973 32.600 -0.114 0.000 1.910 200 M HN 0.867 nan 8.290 nan 0.000 0.458 201 A N 4.836 127.667 122.820 0.018 0.000 1.994 201 A HA 0.032 4.352 4.320 -0.001 0.000 0.202 201 A C 0.669 178.302 177.584 0.082 0.000 1.286 201 A CA 1.182 53.239 52.037 0.034 0.000 0.653 201 A CB -0.008 19.039 19.000 0.078 0.000 0.926 201 A HN 0.706 nan 8.150 nan 0.000 0.494 202 E N -2.016 118.258 120.200 0.123 0.000 2.440 202 E HA 0.515 4.864 4.350 -0.001 0.000 0.263 202 E C -2.354 174.174 176.600 -0.120 0.000 0.938 202 E CA -1.713 54.674 56.400 -0.021 0.000 0.831 202 E CB 1.728 31.386 29.700 -0.070 0.000 1.456 202 E HN 0.261 nan 8.360 nan 0.000 0.427 203 P HA 0.100 nan 4.420 nan 0.000 0.337 203 P C 0.282 177.146 177.300 -0.726 0.000 1.404 203 P CA 0.603 63.404 63.100 -0.499 0.000 0.864 203 P CB -0.293 31.156 31.700 -0.418 0.000 2.124 204 S N 0.376 115.734 115.700 -0.570 0.000 3.099 204 S HA -0.330 4.140 4.470 -0.001 0.000 0.537 204 S C 0.781 175.148 174.600 -0.389 0.000 0.920 204 S CA 1.899 59.813 58.200 -0.477 0.000 3.388 204 S CB -3.140 59.752 63.200 -0.512 0.000 2.350 204 S HN 0.462 nan 8.310 nan 0.000 0.540 205 F N 4.172 124.083 119.950 -0.065 0.000 2.292 205 F HA 0.502 5.028 4.527 -0.002 0.000 0.369 205 F C 1.150 176.874 175.800 -0.128 0.000 1.045 205 F CA -0.822 57.131 58.000 -0.079 0.000 0.937 205 F CB -1.735 37.223 39.000 -0.070 0.000 0.852 205 F HN 0.641 nan 8.300 nan 0.000 0.521 206 G N 1.005 109.824 108.800 0.030 0.000 2.580 206 G HA2 0.653 4.612 3.960 -0.001 0.000 0.278 206 G HA3 0.653 4.612 3.960 -0.001 0.000 0.278 206 G C 0.111 174.876 174.900 -0.226 0.000 1.212 206 G CA -0.249 44.794 45.100 -0.095 0.000 0.939 206 G HN 1.175 nan 8.290 nan 0.000 0.513 207 G N -1.752 106.803 108.800 -0.408 0.000 2.485 207 G HA2 0.498 4.457 3.960 -0.001 0.000 0.182 207 G HA3 0.498 4.457 3.960 -0.001 0.000 0.182 207 G C -1.550 172.854 174.900 -0.827 0.000 1.172 207 G CA -0.859 43.767 45.100 -0.789 0.000 0.996 207 G HN 0.611 nan 8.290 nan 0.000 0.496 208 F N -0.873 118.984 119.950 -0.154 0.000 2.599 208 F HA 0.554 5.080 4.527 -0.002 0.000 0.311 208 F C -0.520 175.170 175.800 -0.183 0.000 1.076 208 F CA -0.999 56.898 58.000 -0.171 0.000 0.937 208 F CB 1.786 40.723 39.000 -0.105 0.000 1.282 208 F HN 0.470 nan 8.300 nan 0.000 0.460 209 W N 2.241 123.566 121.300 0.042 0.000 2.257 209 W HA 0.263 4.923 4.660 -0.001 0.000 0.337 209 W C 0.882 177.314 176.519 -0.146 0.000 1.321 209 W CA -0.276 56.999 57.345 -0.116 0.000 1.267 209 W CB 0.593 29.913 29.460 -0.233 0.000 1.187 209 W HN 0.542 nan 8.180 nan 0.000 0.565 210 S N 2.984 118.769 115.700 0.143 0.000 2.606 210 S HA 0.552 5.021 4.470 -0.001 0.000 0.257 210 S C 0.403 174.927 174.600 -0.126 0.000 1.327 210 S CA -0.604 57.596 58.200 0.000 0.000 0.984 210 S CB 0.642 63.856 63.200 0.024 0.000 0.941 210 S HN 0.692 nan 8.310 nan 0.000 0.576 211 A N 0.135 122.878 122.820 -0.128 0.000 2.429 211 A HA 0.336 4.655 4.320 -0.001 0.000 0.242 211 A C -0.148 177.326 177.584 -0.184 0.000 1.088 211 A CA -0.609 51.334 52.037 -0.157 0.000 0.784 211 A CB -0.476 18.487 19.000 -0.060 0.000 1.038 211 A HN 0.807 nan 8.150 nan 0.000 0.501 212 W N 1.300 122.554 121.300 -0.076 0.000 2.210 212 W HA 0.333 4.992 4.660 -0.001 0.000 0.330 212 W C 1.188 177.660 176.519 -0.078 0.000 1.334 212 W CA 0.457 57.738 57.345 -0.106 0.000 1.227 212 W CB 0.501 29.890 29.460 -0.119 0.000 1.178 212 W HN 0.842 nan 8.180 nan 0.000 0.560 213 S N 1.708 117.513 115.700 0.176 0.000 2.569 213 S HA 0.024 4.493 4.470 -0.001 0.000 0.274 213 S C 0.050 174.704 174.600 0.090 0.000 1.353 213 S CA -0.730 57.524 58.200 0.089 0.000 1.023 213 S CB 0.582 63.803 63.200 0.035 0.000 0.876 213 S HN 0.566 nan 8.310 nan 0.000 0.540 214 E N 2.316 122.552 120.200 0.059 0.000 2.452 214 E HA 0.156 4.505 4.350 -0.001 0.000 0.261 214 E C -1.929 174.692 176.600 0.035 0.000 0.987 214 E CA -0.934 55.492 56.400 0.043 0.000 0.926 214 E CB 0.191 29.911 29.700 0.034 0.000 0.934 214 E HN 0.513 nan 8.360 nan 0.000 0.452 215 P HA 0.238 nan 4.420 nan 0.000 0.293 215 P C -1.262 176.067 177.300 0.050 0.000 1.304 215 P CA -0.556 62.554 63.100 0.018 0.000 0.767 215 P CB 0.722 32.406 31.700 -0.028 0.000 1.247 216 V N -1.508 118.464 119.914 0.096 0.000 2.817 216 V HA 0.523 4.643 4.120 -0.001 0.000 0.303 216 V C -1.324 174.896 176.094 0.210 0.000 1.151 216 V CA -0.228 62.142 62.300 0.116 0.000 0.929 216 V CB 1.784 33.664 31.823 0.095 0.000 1.030 216 V HN 0.499 nan 8.190 nan 0.000 0.427 217 S N 6.646 122.439 115.700 0.154 0.000 2.537 217 S HA 0.896 5.366 4.470 -0.001 0.000 0.301 217 S C -1.150 173.563 174.600 0.189 0.000 1.092 217 S CA -0.582 57.732 58.200 0.190 0.000 1.048 217 S CB 1.623 64.870 63.200 0.077 0.000 1.053 217 S HN 0.751 nan 8.310 nan 0.000 0.501 218 L N 2.741 124.128 121.223 0.273 0.000 2.388 218 L HA 0.590 4.929 4.340 -0.001 0.000 0.264 218 L C -1.176 175.790 176.870 0.159 0.000 0.998 218 L CA -0.807 54.155 54.840 0.202 0.000 0.817 218 L CB 1.878 44.079 42.059 0.237 0.000 1.338 218 L HN 0.539 nan 8.230 nan 0.000 0.414 219 L N 2.936 124.211 121.223 0.087 0.000 2.272 219 L HA 0.418 4.757 4.340 -0.001 0.000 0.289 219 L C -0.122 176.786 176.870 0.063 0.000 1.032 219 L CA 0.077 54.940 54.840 0.039 0.000 0.810 219 L CB 1.501 43.565 42.059 0.007 0.000 1.205 219 L HN 0.719 nan 8.230 nan 0.000 0.422 220 T N 6.879 121.475 114.554 0.070 0.000 2.910 220 T HA 0.503 4.852 4.350 -0.001 0.000 0.293 220 T C -2.255 172.478 174.700 0.055 0.000 1.015 220 T CA -1.109 61.056 62.100 0.108 0.000 1.094 220 T CB 1.170 70.160 68.868 0.204 0.000 0.968 220 T HN 0.526 nan 8.240 nan 0.000 0.521 221 P HA 0.305 nan 4.420 nan 0.000 0.282 221 P C -0.559 176.757 177.300 0.025 0.000 1.287 221 P CA -0.624 62.492 63.100 0.028 0.000 0.792 221 P CB 0.496 32.209 31.700 0.021 0.000 1.163 222 S N -0.353 115.356 115.700 0.014 0.000 2.585 222 S HA 0.088 4.557 4.470 -0.001 0.000 0.273 222 S C 0.231 174.840 174.600 0.014 0.000 1.339 222 S CA -0.328 57.879 58.200 0.012 0.000 1.028 222 S CB -0.477 62.726 63.200 0.005 0.000 0.906 222 S HN 0.298 nan 8.310 nan 0.000 0.528 223 D N 0.769 121.179 120.400 0.015 0.000 2.362 223 D HA 0.544 5.183 4.640 -0.001 0.000 0.238 223 D C 0.373 176.680 176.300 0.010 0.000 1.212 223 D CA 0.842 54.853 54.000 0.018 0.000 0.902 223 D CB 1.069 41.881 40.800 0.020 0.000 1.180 223 D HN 0.604 nan 8.370 nan 0.000 0.445 224 L N 0.000 121.228 121.223 0.009 0.000 2.949 224 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 224 L CA 0.000 nan 54.840 nan 0.000 0.813 224 L CB 0.000 nan 42.059 nan 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502