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 3qka_1_C DATA FIRST_RESID 1 DATA SEQUENCE VSDLVQVERN GPVTTVIINR PQARNAVNGP TAAALYSAFA EFDRDESASV DATA SEQUENCE AVLCGNGGTF CAGADLKAFG TAEANAVHRT GPGPMGPSRM MLSKPVIAAV DATA SEQUENCE SGYAVAGGLE LALWCDLRVA EQDAVFGVFC RRWGVPLIDG GTVRLPRLIG DATA SEQUENCE HSRAMDMILT GRAVQADEAL AIGLANRVVP NGQARQAAEE LAAQLAALPQ DATA SEQUENCE QCLRSDRLSA LQQWGLPESA ALDLEFASIS RVAAEALEGA GRF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.085 176.094 -0.016 0.000 1.182 1 V CA 0.000 62.291 62.300 -0.014 0.000 1.235 1 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 2 S N 0.351 116.042 115.700 -0.015 0.000 2.540 2 S HA 0.409 4.878 4.470 -0.001 0.000 0.218 2 S C 0.444 175.035 174.600 -0.016 0.000 0.977 2 S CA 0.346 58.537 58.200 -0.015 0.000 0.918 2 S CB -0.044 63.148 63.200 -0.012 0.000 0.806 2 S HN 0.528 nan 8.310 nan 0.000 0.496 3 D N 1.419 121.809 120.400 -0.018 0.000 2.425 3 D HA 0.178 4.817 4.640 -0.001 0.000 0.247 3 D C 1.258 177.543 176.300 -0.024 0.000 1.147 3 D CA -0.197 53.791 54.000 -0.020 0.000 0.879 3 D CB 1.128 41.915 40.800 -0.023 0.000 1.179 3 D HN 0.235 nan 8.370 nan 0.000 0.456 4 L N 1.329 122.538 121.223 -0.022 0.000 2.131 4 L HA -0.072 4.267 4.340 -0.001 0.000 0.210 4 L C 0.694 177.543 176.870 -0.035 0.000 1.092 4 L CA 0.847 55.671 54.840 -0.026 0.000 0.759 4 L CB -0.053 41.995 42.059 -0.019 0.000 0.903 4 L HN 0.136 nan 8.230 nan 0.000 0.435 5 V N -0.132 119.760 119.914 -0.037 0.000 2.525 5 V HA 0.274 4.394 4.120 -0.001 0.000 0.299 5 V C -0.540 175.521 176.094 -0.055 0.000 1.034 5 V CA -0.712 61.556 62.300 -0.052 0.000 0.863 5 V CB 1.779 33.570 31.823 -0.053 0.000 0.999 5 V HN 0.131 nan 8.190 nan 0.000 0.423 6 Q N 2.748 122.511 119.800 -0.061 0.000 2.235 6 Q HA 0.773 5.112 4.340 -0.001 0.000 0.256 6 Q C -1.176 174.778 176.000 -0.077 0.000 0.951 6 Q CA -0.742 55.027 55.803 -0.057 0.000 0.890 6 Q CB 2.817 31.529 28.738 -0.044 0.000 1.279 6 Q HN 0.562 nan 8.270 nan 0.000 0.444 7 V N 2.022 121.894 119.914 -0.070 0.000 2.409 7 V HA 0.315 4.434 4.120 -0.001 0.000 0.290 7 V C -0.773 175.289 176.094 -0.053 0.000 1.017 7 V CA -0.671 61.579 62.300 -0.083 0.000 0.841 7 V CB 1.517 33.286 31.823 -0.091 0.000 1.003 7 V HN 0.736 nan 8.190 nan 0.000 0.426 8 E N 4.152 124.323 120.200 -0.050 0.000 2.199 8 E HA 0.682 5.031 4.350 -0.001 0.000 0.269 8 E C -0.879 175.709 176.600 -0.021 0.000 0.899 8 E CA -0.908 55.475 56.400 -0.028 0.000 0.772 8 E CB 2.702 32.388 29.700 -0.023 0.000 1.155 8 E HN 0.544 nan 8.360 nan 0.000 0.408 9 R N 1.917 122.414 120.500 -0.006 0.000 2.670 9 R HA 0.456 4.795 4.340 -0.001 0.000 0.289 9 R C -0.788 175.519 176.300 0.011 0.000 0.965 9 R CA -0.960 55.146 56.100 0.009 0.000 0.899 9 R CB 1.329 31.641 30.300 0.020 0.000 1.173 9 R HN 0.290 nan 8.270 nan 0.000 0.456 10 N N 1.284 119.995 118.700 0.018 0.000 2.577 10 N HA 0.261 5.000 4.740 -0.001 0.000 0.275 10 N C 0.114 175.639 175.510 0.025 0.000 1.091 10 N CA 0.704 53.764 53.050 0.017 0.000 0.843 10 N CB 1.359 39.853 38.487 0.013 0.000 1.295 10 N HN 0.824 nan 8.380 nan 0.000 0.530 11 G N 4.368 113.182 108.800 0.024 0.000 2.582 11 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.288 11 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.288 11 G C -1.676 173.250 174.900 0.042 0.000 1.247 11 G CA 0.175 45.291 45.100 0.028 0.000 0.972 11 G HN 0.547 nan 8.290 nan 0.000 0.557 12 P HA 0.280 nan 4.420 nan 0.000 0.253 12 P C 0.079 177.444 177.300 0.109 0.000 1.281 12 P CA 0.404 63.548 63.100 0.072 0.000 0.792 12 P CB -0.016 31.718 31.700 0.058 0.000 1.193 13 V N 0.304 120.267 119.914 0.082 0.000 2.370 13 V HA 0.263 4.382 4.120 -0.001 0.000 0.283 13 V C 0.363 176.491 176.094 0.057 0.000 1.023 13 V CA -0.083 62.263 62.300 0.076 0.000 0.857 13 V CB 1.518 33.367 31.823 0.043 0.000 0.985 13 V HN -0.063 nan 8.190 nan 0.000 0.443 14 T N 3.548 118.127 114.554 0.042 0.000 2.758 14 T HA 0.393 4.742 4.350 -0.001 0.000 0.285 14 T C 0.093 174.721 174.700 -0.119 0.000 0.981 14 T CA -0.244 61.844 62.100 -0.020 0.000 0.965 14 T CB 1.087 69.986 68.868 0.053 0.000 0.927 14 T HN 0.668 nan 8.240 nan 0.000 0.448 15 T N 3.371 117.873 114.554 -0.088 0.000 2.758 15 T HA 0.471 4.821 4.350 -0.001 0.000 0.285 15 T C -0.105 174.522 174.700 -0.122 0.000 0.981 15 T CA -0.487 61.563 62.100 -0.083 0.000 0.965 15 T CB 0.827 69.674 68.868 -0.035 0.000 0.927 15 T HN 0.308 nan 8.240 nan 0.000 0.448 16 V N 5.740 125.562 119.914 -0.153 0.000 2.370 16 V HA 0.520 4.639 4.120 -0.001 0.000 0.283 16 V C -0.183 175.851 176.094 -0.101 0.000 1.023 16 V CA -0.742 61.431 62.300 -0.213 0.000 0.857 16 V CB 1.085 32.608 31.823 -0.501 0.000 0.985 16 V HN 0.780 nan 8.190 nan 0.000 0.443 17 I N 5.713 126.224 120.570 -0.098 0.000 2.418 17 I HA 0.475 4.644 4.170 -0.001 0.000 0.287 17 I C -0.354 175.712 176.117 -0.084 0.000 1.008 17 I CA -0.502 60.754 61.300 -0.073 0.000 1.104 17 I CB 1.994 39.961 38.000 -0.055 0.000 1.264 17 I HN 0.416 nan 8.210 nan 0.000 0.438 18 I N 5.317 125.823 120.570 -0.108 0.000 2.396 18 I HA 0.097 4.266 4.170 -0.001 0.000 0.289 18 I C 0.346 176.413 176.117 -0.083 0.000 1.056 18 I CA 0.192 61.427 61.300 -0.108 0.000 1.365 18 I CB 0.374 38.275 38.000 -0.164 0.000 1.407 18 I HN 0.556 nan 8.210 nan 0.000 0.509 19 N N 6.678 125.340 118.700 -0.063 0.000 2.914 19 N HA 0.217 4.956 4.740 -0.001 0.000 0.304 19 N C -0.513 174.972 175.510 -0.042 0.000 1.727 19 N CA -0.327 52.694 53.050 -0.048 0.000 0.986 19 N CB 0.339 38.802 38.487 -0.040 0.000 1.297 19 N HN 0.390 nan 8.380 nan 0.000 0.490 20 R N 1.079 121.551 120.500 -0.047 0.000 2.795 20 R HA 0.246 4.585 4.340 -0.001 0.000 0.320 20 R C -1.997 174.280 176.300 -0.039 0.000 1.223 20 R CA -1.227 54.848 56.100 -0.042 0.000 1.305 20 R CB 1.117 31.389 30.300 -0.046 0.000 1.318 20 R HN 0.284 nan 8.270 nan 0.000 0.636 21 P HA -0.209 nan 4.420 nan 0.000 0.218 21 P C 1.487 178.772 177.300 -0.025 0.000 1.148 21 P CA 1.092 64.176 63.100 -0.027 0.000 0.822 21 P CB 0.262 31.950 31.700 -0.021 0.000 0.784 22 Q N 0.189 119.973 119.800 -0.026 0.000 2.364 22 Q HA -0.046 4.293 4.340 -0.001 0.000 0.207 22 Q C 1.240 177.219 176.000 -0.033 0.000 0.970 22 Q CA 1.888 57.675 55.803 -0.026 0.000 0.888 22 Q CB -1.098 27.625 28.738 -0.025 0.000 0.951 22 Q HN 0.213 nan 8.270 nan 0.000 0.469 23 A N 0.037 122.834 122.820 -0.039 0.000 2.574 23 A HA 0.583 4.903 4.320 -0.001 0.000 0.283 23 A C 1.032 178.588 177.584 -0.046 0.000 1.270 23 A CA 0.418 52.425 52.037 -0.050 0.000 0.945 23 A CB -0.329 18.635 19.000 -0.059 0.000 1.127 23 A HN 0.549 nan 8.150 nan 0.000 0.522 24 R N 0.482 120.962 120.500 -0.033 0.000 3.627 24 R HA -0.244 4.095 4.340 -0.001 0.000 0.281 24 R C 0.388 176.669 176.300 -0.032 0.000 1.140 24 R CA 1.228 57.315 56.100 -0.022 0.000 0.761 24 R CB -3.545 26.750 30.300 -0.007 0.000 1.181 24 R HN 1.176 nan 8.270 nan 0.000 0.472 25 N N -3.683 114.989 118.700 -0.048 0.000 2.725 25 N HA -0.164 4.575 4.740 -0.001 0.000 0.249 25 N C 0.390 175.859 175.510 -0.069 0.000 1.103 25 N CA 1.453 54.461 53.050 -0.070 0.000 0.707 25 N CB -1.825 36.601 38.487 -0.101 0.000 1.043 25 N HN 2.043 nan 8.380 nan 0.000 0.553 26 A N -0.278 122.509 122.820 -0.055 0.000 2.483 26 A HA 0.397 4.717 4.320 -0.001 0.000 0.238 26 A C 0.667 178.220 177.584 -0.050 0.000 1.070 26 A CA 0.020 52.025 52.037 -0.053 0.000 0.770 26 A CB 0.707 19.659 19.000 -0.081 0.000 1.008 26 A HN 0.096 nan 8.150 nan 0.000 0.497 27 V N 4.597 124.491 119.914 -0.032 0.000 2.328 27 V HA 0.238 4.357 4.120 -0.001 0.000 0.278 27 V C 0.077 176.175 176.094 0.007 0.000 1.021 27 V CA -0.722 61.569 62.300 -0.015 0.000 0.838 27 V CB 0.656 32.474 31.823 -0.007 0.000 0.999 27 V HN 1.079 nan 8.190 nan 0.000 0.447 28 N N 4.216 122.920 118.700 0.007 0.000 2.538 28 N HA 0.389 5.128 4.740 -0.001 0.000 0.292 28 N C 1.360 176.900 175.510 0.050 0.000 1.262 28 N CA -0.039 53.034 53.050 0.038 0.000 0.976 28 N CB 0.523 39.021 38.487 0.019 0.000 1.161 28 N HN 0.378 nan 8.380 nan 0.000 0.598 29 G N -0.252 108.586 108.800 0.063 0.000 2.514 29 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.217 29 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.217 29 G C -0.927 173.993 174.900 0.033 0.000 1.198 29 G CA 0.983 46.114 45.100 0.050 0.000 0.780 29 G HN 0.580 nan 8.290 nan 0.000 0.565 30 P HA -0.057 nan 4.420 nan 0.000 0.215 30 P C 2.025 179.337 177.300 0.020 0.000 1.153 30 P CA 1.841 64.953 63.100 0.020 0.000 0.853 30 P CB -0.328 31.380 31.700 0.013 0.000 0.788 31 T N -0.539 114.023 114.554 0.014 0.000 2.777 31 T HA -0.104 4.245 4.350 -0.001 0.000 0.266 31 T C 1.928 176.641 174.700 0.021 0.000 1.040 31 T CA 1.585 63.689 62.100 0.007 0.000 1.141 31 T CB -0.946 67.917 68.868 -0.007 0.000 0.868 31 T HN 0.054 nan 8.240 nan 0.000 0.444 32 A N 1.634 124.471 122.820 0.028 0.000 1.883 32 A HA 0.046 4.365 4.320 -0.001 0.000 0.217 32 A C 2.652 180.277 177.584 0.069 0.000 1.186 32 A CA 2.039 54.099 52.037 0.038 0.000 0.624 32 A CB -1.189 17.828 19.000 0.029 0.000 0.822 32 A HN 0.519 nan 8.150 nan 0.000 0.444 33 A N -0.355 122.500 122.820 0.058 0.000 1.898 33 A HA 0.189 4.508 4.320 -0.001 0.000 0.216 33 A C 2.507 180.165 177.584 0.124 0.000 1.181 33 A CA 2.065 54.153 52.037 0.086 0.000 0.620 33 A CB -1.011 18.016 19.000 0.046 0.000 0.819 33 A HN 1.108 nan 8.150 nan 0.000 0.442 34 A N -0.358 122.505 122.820 0.071 0.000 1.933 34 A HA -0.014 4.305 4.320 -0.001 0.000 0.218 34 A C 2.166 179.777 177.584 0.044 0.000 1.175 34 A CA 1.412 53.476 52.037 0.046 0.000 0.628 34 A CB -0.540 18.468 19.000 0.012 0.000 0.814 34 A HN 0.474 nan 8.150 nan 0.000 0.444 35 L N -2.217 119.048 121.223 0.070 0.000 2.017 35 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 35 L C 2.578 179.576 176.870 0.214 0.000 1.073 35 L CA 1.878 56.784 54.840 0.110 0.000 0.745 35 L CB -0.672 41.466 42.059 0.131 0.000 0.894 35 L HN 0.594 nan 8.230 nan 0.000 0.432 36 Y N 0.717 121.070 120.300 0.089 0.000 2.097 36 Y HA -0.327 4.221 4.550 -0.002 0.000 0.282 36 Y C 2.820 178.794 175.900 0.123 0.000 1.152 36 Y CA 2.008 60.168 58.100 0.101 0.000 1.136 36 Y CB -0.286 38.194 38.460 0.034 0.000 0.975 36 Y HN 0.085 nan 8.280 nan 0.000 0.498 37 S N 0.447 116.208 115.700 0.102 0.000 2.370 37 S HA -0.250 4.219 4.470 -0.001 0.000 0.226 37 S C 2.276 176.847 174.600 -0.047 0.000 1.033 37 S CA 1.171 59.376 58.200 0.009 0.000 1.011 37 S CB -0.959 62.276 63.200 0.059 0.000 0.852 37 S HN 0.657 nan 8.310 nan 0.000 0.457 38 A N 0.853 123.632 122.820 -0.068 0.000 1.908 38 A HA -0.060 4.259 4.320 -0.001 0.000 0.218 38 A C 1.859 179.343 177.584 -0.167 0.000 1.181 38 A CA 1.445 53.382 52.037 -0.168 0.000 0.627 38 A CB -0.811 18.000 19.000 -0.315 0.000 0.818 38 A HN 0.458 nan 8.150 nan 0.000 0.445 39 F N -0.173 119.794 119.950 0.028 0.000 2.234 39 F HA 0.082 4.608 4.527 -0.001 0.000 0.296 39 F C 2.737 178.588 175.800 0.084 0.000 1.089 39 F CA 0.557 58.635 58.000 0.130 0.000 1.343 39 F CB -0.569 38.528 39.000 0.161 0.000 1.040 39 F HN 0.249 nan 8.300 nan 0.000 0.498 40 A N -0.093 122.732 122.820 0.008 0.000 1.902 40 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 40 A C 2.135 179.721 177.584 0.005 0.000 1.181 40 A CA 1.762 53.750 52.037 -0.081 0.000 0.623 40 A CB -0.715 18.113 19.000 -0.286 0.000 0.818 40 A HN 0.407 nan 8.150 nan 0.000 0.443 41 E N -1.279 118.930 120.200 0.016 0.000 2.051 41 E HA -0.174 4.176 4.350 -0.001 0.000 0.192 41 E C 1.761 178.402 176.600 0.068 0.000 0.991 41 E CA 1.281 57.697 56.400 0.027 0.000 0.799 41 E CB -0.312 29.396 29.700 0.014 0.000 0.748 41 E HN 0.702 nan 8.360 nan 0.000 0.449 42 F N 2.479 122.421 119.950 -0.014 0.000 2.091 42 F HA -0.264 4.262 4.527 -0.001 0.000 0.299 42 F C 1.857 177.689 175.800 0.053 0.000 1.103 42 F CA 1.983 59.996 58.000 0.022 0.000 1.228 42 F CB -0.291 38.744 39.000 0.060 0.000 0.984 42 F HN -0.082 nan 8.300 nan 0.000 0.477 43 D N -0.171 120.157 120.400 -0.121 0.000 2.144 43 D HA -0.141 4.499 4.640 -0.001 0.000 0.199 43 D C 2.026 178.193 176.300 -0.222 0.000 0.984 43 D CA 1.136 54.993 54.000 -0.239 0.000 0.834 43 D CB -0.077 40.725 40.800 0.004 0.000 0.955 43 D HN 0.193 nan 8.370 nan 0.000 0.465 44 R N 0.157 120.580 120.500 -0.128 0.000 2.334 44 R HA 0.058 4.397 4.340 -0.001 0.000 0.216 44 R C -0.169 176.073 176.300 -0.095 0.000 0.905 44 R CA -0.027 56.019 56.100 -0.091 0.000 1.064 44 R CB 0.048 30.321 30.300 -0.044 0.000 1.046 44 R HN 0.158 nan 8.270 nan 0.000 0.508 45 D N 1.473 121.797 120.400 -0.126 0.000 2.393 45 D HA 0.022 4.662 4.640 -0.001 0.000 0.232 45 D C 0.571 176.803 176.300 -0.113 0.000 1.192 45 D CA 0.105 54.052 54.000 -0.087 0.000 0.882 45 D CB 0.802 41.575 40.800 -0.044 0.000 1.038 45 D HN 0.030 nan 8.370 nan 0.000 0.499 46 E N 1.260 121.415 120.200 -0.076 0.000 2.268 46 E HA -0.128 4.221 4.350 -0.001 0.000 0.195 46 E C 1.383 177.952 176.600 -0.051 0.000 0.995 46 E CA 0.886 57.244 56.400 -0.070 0.000 0.836 46 E CB 0.176 29.848 29.700 -0.047 0.000 0.763 46 E HN 0.527 nan 8.360 nan 0.000 0.491 47 S N -0.111 115.570 115.700 -0.032 0.000 2.575 47 S HA 0.283 4.752 4.470 -0.001 0.000 0.215 47 S C 0.679 175.286 174.600 0.012 0.000 0.966 47 S CA -0.287 57.908 58.200 -0.009 0.000 0.911 47 S CB 0.521 63.722 63.200 0.002 0.000 0.780 47 S HN 0.167 nan 8.310 nan 0.000 0.514 48 A N 0.851 123.671 122.820 -0.001 0.000 2.301 48 A HA 0.750 5.069 4.320 -0.001 0.000 0.298 48 A C 0.820 178.424 177.584 0.034 0.000 1.185 48 A CA -0.608 51.476 52.037 0.078 0.000 0.830 48 A CB 1.007 20.111 19.000 0.174 0.000 1.112 48 A HN 0.238 nan 8.150 nan 0.000 0.508 49 S N 0.540 116.334 115.700 0.157 0.000 2.545 49 S HA 0.276 4.745 4.470 -0.001 0.000 0.232 49 S C 0.245 175.020 174.600 0.291 0.000 1.070 49 S CA 0.412 58.690 58.200 0.128 0.000 0.923 49 S CB 0.372 63.622 63.200 0.085 0.000 0.806 49 S HN 0.603 nan 8.310 nan 0.000 0.506 50 V N 1.034 121.189 119.914 0.403 0.000 2.888 50 V HA 0.800 4.919 4.120 -0.001 0.000 0.309 50 V C -0.806 175.356 176.094 0.114 0.000 1.114 50 V CA -1.070 61.425 62.300 0.324 0.000 0.940 50 V CB 1.680 33.585 31.823 0.136 0.000 1.021 50 V HN 0.298 nan 8.190 nan 0.000 0.426 51 A N 2.982 125.649 122.820 -0.255 0.000 2.311 51 A HA 0.952 5.271 4.320 -0.001 0.000 0.334 51 A C -0.935 176.566 177.584 -0.137 0.000 1.139 51 A CA -0.656 51.090 52.037 -0.484 0.000 0.830 51 A CB 1.766 20.147 19.000 -1.032 0.000 1.234 51 A HN 0.776 nan 8.150 nan 0.000 0.483 52 V N 1.686 121.554 119.914 -0.077 0.000 2.540 52 V HA 0.466 4.585 4.120 -0.001 0.000 0.302 52 V C -0.898 175.257 176.094 0.103 0.000 1.035 52 V CA -0.465 61.852 62.300 0.028 0.000 0.873 52 V CB 1.360 33.195 31.823 0.021 0.000 0.992 52 V HN 0.801 nan 8.190 nan 0.000 0.428 53 L N 6.874 128.231 121.223 0.222 0.000 2.313 53 L HA 0.919 5.258 4.340 -0.001 0.000 0.283 53 L C -0.241 176.813 176.870 0.306 0.000 1.013 53 L CA 0.127 55.146 54.840 0.298 0.000 0.816 53 L CB 1.048 43.400 42.059 0.489 0.000 1.236 53 L HN 1.010 nan 8.230 nan 0.000 0.419 54 C N 1.562 120.936 119.300 0.124 0.000 3.332 54 C HA 1.019 5.478 4.460 -0.001 0.000 0.329 54 C C 0.045 174.981 174.990 -0.090 0.000 1.434 54 C CA -0.219 58.869 59.018 0.117 0.000 1.314 54 C CB 1.220 29.034 27.740 0.124 0.000 1.664 54 C HN 1.108 nan 8.230 nan 0.000 0.457 55 G N 1.077 109.845 108.800 -0.054 0.000 2.519 55 G HA2 0.603 4.562 3.960 -0.001 0.000 0.307 55 G HA3 0.603 4.562 3.960 -0.001 0.000 0.307 55 G C -1.279 173.604 174.900 -0.028 0.000 1.266 55 G CA -0.388 44.655 45.100 -0.096 0.000 0.970 55 G HN 0.832 nan 8.290 nan 0.000 0.481 56 N N -0.636 118.042 118.700 -0.037 0.000 2.483 56 N HA 0.484 5.223 4.740 -0.001 0.000 0.269 56 N C 1.159 176.661 175.510 -0.013 0.000 1.209 56 N CA 0.877 53.916 53.050 -0.019 0.000 0.969 56 N CB 1.443 39.915 38.487 -0.024 0.000 1.173 56 N HN 1.228 nan 8.380 nan 0.000 0.475 57 G N -0.484 108.312 108.800 -0.006 0.000 2.136 57 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.242 57 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.242 57 G C 0.696 175.596 174.900 0.001 0.000 0.989 57 G CA 0.530 45.627 45.100 -0.005 0.000 0.682 57 G HN 1.317 nan 8.290 nan 0.000 0.522 58 G N -2.547 106.258 108.800 0.007 0.000 2.141 58 G HA2 0.181 4.140 3.960 -0.001 0.000 0.231 58 G HA3 0.181 4.140 3.960 -0.001 0.000 0.231 58 G C 0.278 175.188 174.900 0.016 0.000 0.984 58 G CA 1.287 46.393 45.100 0.011 0.000 0.660 58 G HN 1.934 nan 8.290 nan 0.000 0.525 59 T N -1.838 112.730 114.554 0.023 0.000 2.868 59 T HA 0.579 4.928 4.350 -0.001 0.000 0.306 59 T C 0.384 175.130 174.700 0.075 0.000 1.224 59 T CA 0.191 62.314 62.100 0.037 0.000 1.012 59 T CB 1.534 70.413 68.868 0.018 0.000 1.221 59 T HN 0.487 nan 8.240 nan 0.000 0.499 60 F N 2.025 121.933 119.950 -0.069 0.000 2.148 60 F HA 0.551 5.077 4.527 -0.002 0.000 0.285 60 F C 0.773 176.552 175.800 -0.034 0.000 1.092 60 F CA 0.242 58.209 58.000 -0.055 0.000 1.218 60 F CB 0.371 39.315 39.000 -0.094 0.000 1.059 60 F HN 0.634 nan 8.300 nan 0.000 0.490 61 C N 0.532 119.868 119.300 0.060 0.000 3.158 61 C HA 0.578 5.037 4.460 -0.001 0.000 0.428 61 C C 0.720 175.743 174.990 0.056 0.000 0.985 61 C CA -0.558 58.434 59.018 -0.044 0.000 1.240 61 C CB -0.020 27.613 27.740 -0.179 0.000 1.615 61 C HN 0.676 nan 8.230 nan 0.000 0.570 62 A N 3.571 126.408 122.820 0.029 0.000 2.235 62 A HA 0.568 4.887 4.320 -0.001 0.000 0.208 62 A C 1.537 179.200 177.584 0.131 0.000 1.172 62 A CA 1.745 53.825 52.037 0.071 0.000 0.786 62 A CB -0.792 18.238 19.000 0.051 0.000 0.804 62 A HN 2.800 nan 8.150 nan 0.000 0.479 63 G N -1.622 107.235 108.800 0.095 0.000 2.472 63 G HA2 0.352 4.311 3.960 -0.001 0.000 0.205 63 G HA3 0.352 4.311 3.960 -0.001 0.000 0.205 63 G C 0.200 175.148 174.900 0.080 0.000 1.270 63 G CA -0.387 44.790 45.100 0.127 0.000 0.974 63 G HN 1.604 nan 8.290 nan 0.000 0.542 64 A N -0.148 122.740 122.820 0.114 0.000 2.498 64 A HA 0.479 4.799 4.320 -0.001 0.000 0.239 64 A C 0.504 178.016 177.584 -0.121 0.000 1.068 64 A CA 1.018 53.096 52.037 0.068 0.000 0.766 64 A CB 0.337 19.473 19.000 0.227 0.000 1.003 64 A HN 1.083 nan 8.150 nan 0.000 0.497 65 D N 2.499 122.797 120.400 -0.170 0.000 2.416 65 D HA 0.163 4.802 4.640 -0.001 0.000 0.240 65 D C 1.028 176.925 176.300 -0.673 0.000 1.250 65 D CA 0.095 53.921 54.000 -0.290 0.000 0.967 65 D CB -0.038 40.671 40.800 -0.151 0.000 1.059 65 D HN 0.465 nan 8.370 nan 0.000 0.512 66 L N 2.987 123.759 121.223 -0.751 0.000 2.191 66 L HA -0.186 4.153 4.340 -0.001 0.000 0.212 66 L C 2.722 179.206 176.870 -0.642 0.000 1.103 66 L CA 1.464 55.683 54.840 -1.034 0.000 0.769 66 L CB -0.478 41.156 42.059 -0.710 0.000 0.908 66 L HN 0.386 nan 8.230 nan 0.000 0.438 67 K N 0.327 120.493 120.400 -0.390 0.000 2.288 67 K HA 0.122 4.441 4.320 -0.001 0.000 0.201 67 K C 2.025 178.553 176.600 -0.121 0.000 1.048 67 K CA 1.168 57.331 56.287 -0.207 0.000 0.956 67 K CB -0.809 31.596 32.500 -0.158 0.000 0.746 67 K HN 0.424 nan 8.250 nan 0.000 0.461 68 A N 0.065 122.808 122.820 -0.129 0.000 2.208 68 A HA 0.377 4.696 4.320 -0.001 0.000 0.209 68 A C 0.345 178.041 177.584 0.187 0.000 1.161 68 A CA -0.297 51.749 52.037 0.016 0.000 0.782 68 A CB -0.269 18.746 19.000 0.026 0.000 0.816 68 A HN 0.362 nan 8.150 nan 0.000 0.477 69 F N 0.126 120.058 119.950 -0.030 0.000 2.518 69 F HA 0.414 4.940 4.527 -0.001 0.000 0.359 69 F C 1.692 177.478 175.800 -0.023 0.000 1.118 69 F CA 0.550 58.536 58.000 -0.024 0.000 1.287 69 F CB -0.261 38.724 39.000 -0.025 0.000 1.132 69 F HN 0.303 nan 8.300 nan 0.000 0.587 70 G N 1.677 110.562 108.800 0.141 0.000 2.153 70 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.252 70 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.252 70 G C 0.150 175.081 174.900 0.052 0.000 0.994 70 G CA 0.495 45.633 45.100 0.064 0.000 0.698 70 G HN 1.070 nan 8.290 nan 0.000 0.521 71 T N -4.619 109.975 114.554 0.066 0.000 2.907 71 T HA 0.820 5.170 4.350 -0.001 0.000 0.290 71 T C 1.413 176.136 174.700 0.039 0.000 1.066 71 T CA 0.333 62.459 62.100 0.044 0.000 1.012 71 T CB 1.667 70.559 68.868 0.041 0.000 1.184 71 T HN 1.378 nan 8.240 nan 0.000 0.522 72 A N 0.714 123.550 122.820 0.027 0.000 2.024 72 A HA -0.043 4.276 4.320 -0.001 0.000 0.220 72 A C 1.827 179.430 177.584 0.031 0.000 1.164 72 A CA 1.460 53.511 52.037 0.023 0.000 0.643 72 A CB -0.693 18.317 19.000 0.016 0.000 0.806 72 A HN 0.893 nan 8.150 nan 0.000 0.451 73 E N 0.475 120.698 120.200 0.038 0.000 2.419 73 E HA 0.419 4.768 4.350 -0.001 0.000 0.190 73 E C 0.565 177.211 176.600 0.077 0.000 1.040 73 E CA 0.319 56.746 56.400 0.044 0.000 0.900 73 E CB -1.095 28.623 29.700 0.029 0.000 1.054 73 E HN 0.454 nan 8.360 nan 0.000 0.462 74 A N 1.674 124.556 122.820 0.104 0.000 2.583 74 A HA -0.031 4.288 4.320 -0.001 0.000 0.231 74 A C 0.073 177.735 177.584 0.130 0.000 1.065 74 A CA -0.132 52.009 52.037 0.173 0.000 0.760 74 A CB -0.344 18.713 19.000 0.094 0.000 1.001 74 A HN 0.303 nan 8.150 nan 0.000 0.509 75 N N 0.108 118.924 118.700 0.193 0.000 2.395 75 N HA 0.363 5.102 4.740 -0.001 0.000 0.246 75 N C 0.036 175.569 175.510 0.039 0.000 1.246 75 N CA 1.009 54.129 53.050 0.118 0.000 0.879 75 N CB 0.454 39.039 38.487 0.164 0.000 1.098 75 N HN 0.861 nan 8.380 nan 0.000 0.444 76 A N 1.521 124.372 122.820 0.052 0.000 2.320 76 A HA 0.437 4.756 4.320 -0.001 0.000 0.287 76 A C -0.508 177.110 177.584 0.056 0.000 1.181 76 A CA -0.556 51.530 52.037 0.082 0.000 0.831 76 A CB 0.407 19.510 19.000 0.173 0.000 1.102 76 A HN 0.465 nan 8.150 nan 0.000 0.513 77 V N 4.959 124.793 119.914 -0.133 0.000 2.305 77 V HA 0.360 4.479 4.120 -0.001 0.000 0.275 77 V C -0.866 175.024 176.094 -0.341 0.000 1.020 77 V CA -0.192 62.005 62.300 -0.173 0.000 0.811 77 V CB 0.131 31.842 31.823 -0.186 0.000 1.031 77 V HN 1.000 nan 8.190 nan 0.000 0.439 78 H N 1.800 120.839 119.070 -0.050 0.000 2.806 78 H HA 0.455 5.010 4.556 -0.002 0.000 0.367 78 H C 0.832 176.137 175.328 -0.039 0.000 1.136 78 H CA -0.792 55.228 56.048 -0.046 0.000 1.178 78 H CB 2.033 31.763 29.762 -0.053 0.000 1.718 78 H HN 0.357 nan 8.280 nan 0.000 0.540 79 R N 0.842 121.395 120.500 0.088 0.000 2.148 79 R HA -0.049 4.290 4.340 -0.001 0.000 0.227 79 R C 0.172 176.496 176.300 0.041 0.000 1.103 79 R CA 1.581 57.707 56.100 0.044 0.000 0.983 79 R CB 0.147 30.464 30.300 0.028 0.000 0.874 79 R HN 0.744 nan 8.270 nan 0.000 0.451 80 T N -3.695 110.887 114.554 0.047 0.000 2.927 80 T HA 0.680 5.029 4.350 -0.001 0.000 0.286 80 T C 0.526 175.210 174.700 -0.027 0.000 1.040 80 T CA -0.378 61.728 62.100 0.010 0.000 1.010 80 T CB 1.855 70.725 68.868 0.003 0.000 1.177 80 T HN 0.375 nan 8.240 nan 0.000 0.546 81 G N 1.256 110.026 108.800 -0.051 0.000 2.593 81 G HA2 -0.057 3.902 3.960 -0.001 0.000 0.237 81 G HA3 -0.057 3.902 3.960 -0.001 0.000 0.237 81 G C -2.759 172.055 174.900 -0.144 0.000 1.312 81 G CA -0.589 44.439 45.100 -0.120 0.000 0.896 81 G HN 0.901 nan 8.290 nan 0.000 0.574 82 P HA 0.432 nan 4.420 nan 0.000 0.268 82 P C 0.897 178.116 177.300 -0.134 0.000 1.204 82 P CA 0.858 63.770 63.100 -0.315 0.000 0.768 82 P CB 0.416 31.765 31.700 -0.586 0.000 0.842 83 G N 3.845 112.595 108.800 -0.084 0.000 2.699 83 G HA2 0.093 4.052 3.960 -0.001 0.000 0.246 83 G HA3 0.093 4.052 3.960 -0.001 0.000 0.246 83 G C -1.555 173.323 174.900 -0.037 0.000 1.219 83 G CA -0.910 44.160 45.100 -0.050 0.000 0.866 83 G HN 0.321 nan 8.290 nan 0.000 0.572 84 P HA -0.112 nan 4.420 nan 0.000 0.217 84 P C 1.924 179.236 177.300 0.020 0.000 1.148 84 P CA 1.239 64.350 63.100 0.018 0.000 0.828 84 P CB 0.133 31.854 31.700 0.036 0.000 0.783 85 M N -2.604 116.993 119.600 -0.005 0.000 2.595 85 M HA 0.211 4.690 4.480 -0.001 0.000 0.248 85 M C 1.516 177.793 176.300 -0.038 0.000 1.119 85 M CA 1.031 56.323 55.300 -0.013 0.000 1.079 85 M CB -1.061 31.523 32.600 -0.028 0.000 1.472 85 M HN 0.117 nan 8.290 nan 0.000 0.501 86 G N 1.171 109.944 108.800 -0.045 0.000 3.405 86 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.246 86 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.246 86 G C -2.003 172.895 174.900 -0.003 0.000 1.852 86 G CA -0.008 45.093 45.100 0.002 0.000 1.510 86 G HN 0.254 nan 8.290 nan 0.000 0.570 87 P HA 0.173 nan 4.420 nan 0.000 0.261 87 P C 1.617 178.336 177.300 -0.968 0.000 1.268 87 P CA 1.740 64.539 63.100 -0.503 0.000 0.833 87 P CB 0.349 31.473 31.700 -0.961 0.000 1.231 88 S N -0.021 115.270 115.700 -0.682 0.000 2.500 88 S HA -0.048 4.421 4.470 -0.001 0.000 0.239 88 S C 1.737 176.166 174.600 -0.285 0.000 0.989 88 S CA 0.553 58.378 58.200 -0.625 0.000 0.951 88 S CB -0.754 62.292 63.200 -0.257 0.000 0.759 88 S HN 0.164 nan 8.310 nan 0.000 0.523 89 R N -0.346 120.069 120.500 -0.143 0.000 2.397 89 R HA 0.401 4.740 4.340 -0.001 0.000 0.241 89 R C -0.111 176.278 176.300 0.149 0.000 0.914 89 R CA -0.125 55.999 56.100 0.039 0.000 1.071 89 R CB 0.103 30.423 30.300 0.034 0.000 1.116 89 R HN 0.426 nan 8.270 nan 0.000 0.524 90 M N 1.204 120.918 119.600 0.191 0.000 2.200 90 M HA 0.170 4.650 4.480 -0.001 0.000 0.355 90 M C 0.014 176.571 176.300 0.429 0.000 1.283 90 M CA 0.453 55.945 55.300 0.321 0.000 1.124 90 M CB 1.221 34.014 32.600 0.322 0.000 1.625 90 M HN -0.049 nan 8.290 nan 0.000 0.463 91 M N 5.240 124.994 119.600 0.257 0.000 2.152 91 M HA 0.386 4.865 4.480 -0.001 0.000 0.354 91 M C -1.201 175.188 176.300 0.149 0.000 1.173 91 M CA -0.420 54.989 55.300 0.181 0.000 1.110 91 M CB 0.293 32.968 32.600 0.125 0.000 1.366 91 M HN 0.637 nan 8.290 nan 0.000 0.415 92 L N 2.561 123.872 121.223 0.147 0.000 2.452 92 L HA 0.216 4.555 4.340 -0.001 0.000 0.267 92 L C 1.502 178.413 176.870 0.067 0.000 1.188 92 L CA -0.323 54.599 54.840 0.137 0.000 0.821 92 L CB 1.252 43.439 42.059 0.213 0.000 1.102 92 L HN 0.775 nan 8.230 nan 0.000 0.470 93 S N -0.050 115.672 115.700 0.036 0.000 2.561 93 S HA 0.060 4.529 4.470 -0.001 0.000 0.225 93 S C 0.417 175.016 174.600 -0.003 0.000 0.977 93 S CA 0.197 58.397 58.200 -0.000 0.000 0.926 93 S CB -0.040 63.140 63.200 -0.034 0.000 0.769 93 S HN 0.615 nan 8.310 nan 0.000 0.533 94 K N 1.400 121.824 120.400 0.040 0.000 2.477 94 K HA 0.545 4.865 4.320 -0.001 0.000 0.255 94 K C -3.162 173.555 176.600 0.195 0.000 0.952 94 K CA -2.447 53.902 56.287 0.104 0.000 0.826 94 K CB 2.071 34.597 32.500 0.044 0.000 1.331 94 K HN -0.010 nan 8.250 nan 0.000 0.437 95 P HA 0.238 nan 4.420 nan 0.000 0.279 95 P C -0.891 176.419 177.300 0.017 0.000 1.252 95 P CA -0.508 62.611 63.100 0.031 0.000 0.811 95 P CB 1.072 32.778 31.700 0.010 0.000 1.035 96 V N 2.339 122.168 119.914 -0.141 0.000 2.735 96 V HA 0.443 4.562 4.120 -0.001 0.000 0.310 96 V C 0.242 176.270 176.094 -0.110 0.000 1.061 96 V CA -0.646 61.559 62.300 -0.158 0.000 0.913 96 V CB 1.896 33.519 31.823 -0.332 0.000 1.005 96 V HN 0.370 nan 8.190 nan 0.000 0.428 97 I N 3.131 123.686 120.570 -0.026 0.000 2.389 97 I HA 0.658 4.827 4.170 -0.001 0.000 0.288 97 I C 0.470 176.631 176.117 0.074 0.000 0.999 97 I CA -0.616 60.687 61.300 0.005 0.000 1.129 97 I CB 1.839 39.846 38.000 0.010 0.000 1.288 97 I HN 0.716 nan 8.210 nan 0.000 0.444 98 A N 5.300 128.166 122.820 0.076 0.000 2.354 98 A HA 0.698 5.017 4.320 -0.001 0.000 0.281 98 A C 0.276 177.900 177.584 0.067 0.000 1.174 98 A CA -0.344 51.775 52.037 0.136 0.000 0.828 98 A CB 0.317 19.309 19.000 -0.014 0.000 1.099 98 A HN 0.811 nan 8.150 nan 0.000 0.516 99 A N 3.402 126.321 122.820 0.166 0.000 2.341 99 A HA 0.544 4.863 4.320 -0.001 0.000 0.326 99 A C -0.302 177.347 177.584 0.109 0.000 1.402 99 A CA -0.367 51.735 52.037 0.109 0.000 0.957 99 A CB -0.006 19.070 19.000 0.126 0.000 1.151 99 A HN 0.862 nan 8.150 nan 0.000 0.533 100 V N 3.786 123.646 119.914 -0.089 0.000 2.348 100 V HA 0.395 4.514 4.120 -0.001 0.000 0.270 100 V C 0.502 176.536 176.094 -0.100 0.000 1.037 100 V CA -0.084 62.065 62.300 -0.251 0.000 0.872 100 V CB 0.563 32.077 31.823 -0.515 0.000 1.002 100 V HN 0.948 nan 8.190 nan 0.000 0.464 101 S N 3.385 119.088 115.700 0.006 0.000 2.638 101 S HA 0.901 5.370 4.470 -0.001 0.000 0.298 101 S C 0.785 175.368 174.600 -0.029 0.000 1.111 101 S CA -0.010 58.185 58.200 -0.008 0.000 1.027 101 S CB 1.762 64.981 63.200 0.032 0.000 1.064 101 S HN 1.570 nan 8.310 nan 0.000 0.525 102 G N 0.304 109.077 108.800 -0.044 0.000 2.660 102 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.321 102 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.321 102 G C 0.157 174.988 174.900 -0.115 0.000 1.246 102 G CA 0.755 45.827 45.100 -0.047 0.000 1.000 102 G HN 2.186 nan 8.290 nan 0.000 0.550 103 Y N -0.219 120.025 120.300 -0.092 0.000 2.352 103 Y HA 0.864 5.413 4.550 -0.001 0.000 0.339 103 Y C 0.470 176.284 175.900 -0.143 0.000 0.992 103 Y CA -0.248 57.749 58.100 -0.173 0.000 1.100 103 Y CB 1.627 40.017 38.460 -0.117 0.000 1.192 103 Y HN 2.061 nan 8.280 nan 0.000 0.458 104 A N 3.385 126.014 122.820 -0.318 0.000 2.399 104 A HA 0.717 5.036 4.320 -0.001 0.000 0.327 104 A C -0.388 177.073 177.584 -0.204 0.000 1.367 104 A CA -0.044 51.902 52.037 -0.152 0.000 0.842 104 A CB -0.415 18.347 19.000 -0.398 0.000 1.142 104 A HN 2.228 nan 8.150 nan 0.000 0.495 105 V N -0.295 119.522 119.914 -0.162 0.000 2.914 105 V HA 0.938 5.057 4.120 -0.001 0.000 0.314 105 V C 0.678 176.736 176.094 -0.061 0.000 1.084 105 V CA -0.114 62.015 62.300 -0.285 0.000 0.963 105 V CB 0.493 31.898 31.823 -0.696 0.000 1.025 105 V HN 2.680 nan 8.190 nan 0.000 0.432 106 A N 2.989 125.764 122.820 -0.074 0.000 5.391 106 A HA -0.207 4.112 4.320 -0.001 0.000 0.315 106 A C 1.860 179.484 177.584 0.066 0.000 1.874 106 A CA 2.325 54.364 52.037 0.004 0.000 0.714 106 A CB -2.175 16.882 19.000 0.096 0.000 1.335 106 A HN 2.711 nan 8.150 nan 0.000 0.382 107 G N -1.217 107.651 108.800 0.114 0.000 2.485 107 G HA2 0.115 4.075 3.960 -0.001 0.000 0.221 107 G HA3 0.115 4.075 3.960 -0.001 0.000 0.221 107 G C 1.662 176.632 174.900 0.116 0.000 1.115 107 G CA 1.954 47.117 45.100 0.105 0.000 0.751 107 G HN 1.974 nan 8.290 nan 0.000 0.567 108 G N 0.616 109.494 108.800 0.130 0.000 2.403 108 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.216 108 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.216 108 G C 1.676 176.735 174.900 0.265 0.000 1.154 108 G CA 0.890 46.119 45.100 0.215 0.000 0.784 108 G HN 0.401 nan 8.290 nan 0.000 0.538 109 L N 0.882 122.182 121.223 0.129 0.000 2.012 109 L HA -0.020 4.319 4.340 -0.001 0.000 0.210 109 L C 2.617 179.576 176.870 0.149 0.000 1.073 109 L CA 2.215 57.128 54.840 0.122 0.000 0.748 109 L CB -0.776 41.322 42.059 0.065 0.000 0.891 109 L HN 0.367 nan 8.230 nan 0.000 0.431 110 E N -0.470 119.805 120.200 0.125 0.000 2.085 110 E HA -0.257 4.092 4.350 -0.001 0.000 0.194 110 E C 2.280 178.994 176.600 0.191 0.000 0.994 110 E CA 1.650 58.124 56.400 0.124 0.000 0.801 110 E CB -0.344 29.407 29.700 0.085 0.000 0.743 110 E HN 0.536 nan 8.360 nan 0.000 0.453 111 L N 0.427 121.785 121.223 0.226 0.000 2.046 111 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 111 L C 2.598 179.743 176.870 0.459 0.000 1.077 111 L CA 1.043 56.082 54.840 0.332 0.000 0.747 111 L CB -0.517 41.718 42.059 0.293 0.000 0.896 111 L HN 0.167 nan 8.230 nan 0.000 0.432 112 A N -0.019 123.023 122.820 0.370 0.000 1.969 112 A HA -0.118 4.201 4.320 -0.001 0.000 0.218 112 A C 2.228 179.896 177.584 0.140 0.000 1.169 112 A CA 1.175 53.313 52.037 0.168 0.000 0.635 112 A CB -0.517 18.452 19.000 -0.050 0.000 0.810 112 A HN 0.366 nan 8.150 nan 0.000 0.445 113 L N -2.580 118.733 121.223 0.149 0.000 2.109 113 L HA -0.152 4.187 4.340 -0.001 0.000 0.207 113 L C 2.484 179.423 176.870 0.114 0.000 1.086 113 L CA 1.396 56.288 54.840 0.087 0.000 0.760 113 L CB -0.516 41.582 42.059 0.066 0.000 0.910 113 L HN 0.784 nan 8.230 nan 0.000 0.437 114 W N 0.902 122.200 121.300 -0.003 0.000 2.374 114 W HA -0.110 4.548 4.660 -0.002 0.000 0.288 114 W C 1.415 177.911 176.519 -0.038 0.000 1.218 114 W CA -0.055 57.275 57.345 -0.025 0.000 1.245 114 W CB -0.187 29.253 29.460 -0.033 0.000 1.126 114 W HN 0.004 nan 8.180 nan 0.000 0.545 115 C N 2.927 122.155 119.300 -0.120 0.000 2.702 115 C HA -0.098 4.361 4.460 -0.001 0.000 0.411 115 C C 1.895 176.733 174.990 -0.252 0.000 1.286 115 C CA 0.068 58.898 59.018 -0.313 0.000 1.979 115 C CB 0.291 28.003 27.740 -0.045 0.000 2.728 115 C HN 0.392 nan 8.230 nan 0.000 0.652 116 D N 0.286 120.534 120.400 -0.253 0.000 2.194 116 D HA 0.066 4.705 4.640 -0.001 0.000 0.204 116 D C 0.145 176.393 176.300 -0.088 0.000 0.964 116 D CA 1.307 55.212 54.000 -0.159 0.000 0.846 116 D CB 0.263 40.979 40.800 -0.141 0.000 0.962 116 D HN 0.446 nan 8.370 nan 0.000 0.490 117 L N -0.307 120.873 121.223 -0.072 0.000 2.424 117 L HA 0.456 4.795 4.340 -0.001 0.000 0.258 117 L C -0.658 176.192 176.870 -0.033 0.000 0.995 117 L CA -0.834 53.979 54.840 -0.045 0.000 0.821 117 L CB 2.688 44.729 42.059 -0.030 0.000 1.383 117 L HN -0.391 nan 8.230 nan 0.000 0.410 118 R N 1.038 121.520 120.500 -0.029 0.000 2.439 118 R HA 0.621 4.960 4.340 -0.001 0.000 0.310 118 R C -1.352 174.954 176.300 0.011 0.000 0.955 118 R CA -0.580 55.516 56.100 -0.008 0.000 0.853 118 R CB 2.371 32.671 30.300 0.000 0.000 1.171 118 R HN 0.235 nan 8.270 nan 0.000 0.449 119 V N 2.783 122.708 119.914 0.017 0.000 2.347 119 V HA 0.613 4.732 4.120 -0.001 0.000 0.280 119 V C -0.151 175.964 176.094 0.034 0.000 1.021 119 V CA -0.624 61.691 62.300 0.025 0.000 0.847 119 V CB 1.409 33.244 31.823 0.021 0.000 0.990 119 V HN 0.888 nan 8.190 nan 0.000 0.444 120 A N 4.280 127.137 122.820 0.060 0.000 2.330 120 A HA 0.704 5.023 4.320 -0.001 0.000 0.327 120 A C -0.095 177.510 177.584 0.035 0.000 1.155 120 A CA -0.692 51.386 52.037 0.067 0.000 0.803 120 A CB 0.720 19.847 19.000 0.211 0.000 1.208 120 A HN 0.801 nan 8.150 nan 0.000 0.477 121 E N 0.915 121.117 120.200 0.003 0.000 2.404 121 E HA 0.021 4.370 4.350 -0.001 0.000 0.261 121 E C 0.441 177.049 176.600 0.014 0.000 1.074 121 E CA -0.510 55.894 56.400 0.006 0.000 0.917 121 E CB 0.628 30.325 29.700 -0.005 0.000 0.965 121 E HN 0.671 nan 8.360 nan 0.000 0.433 122 Q N 1.476 121.286 119.800 0.017 0.000 2.112 122 Q HA -0.204 4.135 4.340 -0.001 0.000 0.206 122 Q C 1.011 177.024 176.000 0.021 0.000 0.987 122 Q CA 1.729 57.545 55.803 0.022 0.000 0.858 122 Q CB -0.127 28.621 28.738 0.018 0.000 0.905 122 Q HN 0.585 nan 8.270 nan 0.000 0.420 123 D N -1.200 119.206 120.400 0.010 0.000 2.358 123 D HA 0.195 4.834 4.640 -0.001 0.000 0.224 123 D C -0.055 176.238 176.300 -0.012 0.000 1.123 123 D CA -0.039 53.966 54.000 0.008 0.000 0.833 123 D CB -0.242 40.564 40.800 0.010 0.000 0.946 123 D HN 0.040 nan 8.370 nan 0.000 0.505 124 A N -0.074 122.727 122.820 -0.033 0.000 2.425 124 A HA 0.503 4.823 4.320 -0.001 0.000 0.242 124 A C -0.132 177.372 177.584 -0.134 0.000 1.077 124 A CA -0.333 51.630 52.037 -0.122 0.000 0.781 124 A CB 0.817 19.708 19.000 -0.181 0.000 1.020 124 A HN 0.146 nan 8.150 nan 0.000 0.494 125 V N 1.627 121.373 119.914 -0.279 0.000 2.623 125 V HA 0.454 4.573 4.120 -0.001 0.000 0.304 125 V C -1.153 174.688 176.094 -0.422 0.000 1.054 125 V CA -0.221 61.968 62.300 -0.186 0.000 0.882 125 V CB 1.398 33.184 31.823 -0.063 0.000 1.002 125 V HN 0.727 nan 8.190 nan 0.000 0.424 126 F N 2.301 122.179 119.950 -0.121 0.000 2.450 126 F HA 0.905 5.431 4.527 -0.001 0.000 0.332 126 F C 0.784 176.483 175.800 -0.167 0.000 1.093 126 F CA -0.372 57.532 58.000 -0.160 0.000 1.003 126 F CB 2.347 41.277 39.000 -0.116 0.000 1.151 126 F HN 0.645 nan 8.300 nan 0.000 0.474 127 G N 0.556 109.305 108.800 -0.086 0.000 2.596 127 G HA2 0.406 4.365 3.960 -0.001 0.000 0.296 127 G HA3 0.406 4.365 3.960 -0.001 0.000 0.296 127 G C -1.784 173.078 174.900 -0.064 0.000 1.513 127 G CA -0.761 44.301 45.100 -0.062 0.000 0.851 127 G HN 0.421 nan 8.290 nan 0.000 0.548 128 V N 3.102 123.063 119.914 0.079 0.000 2.052 128 V HA 0.155 4.274 4.120 -0.001 0.000 0.281 128 V C 1.037 177.142 176.094 0.018 0.000 1.668 128 V CA -0.225 62.081 62.300 0.009 0.000 1.621 128 V CB -1.023 30.792 31.823 -0.014 0.000 1.488 128 V HN 0.609 nan 8.190 nan 0.000 0.513 129 F N 1.109 120.847 119.950 -0.353 0.000 2.408 129 F HA -0.105 4.421 4.527 -0.001 0.000 0.300 129 F C 2.455 177.427 175.800 -1.381 0.000 1.090 129 F CA 0.723 58.351 58.000 -0.620 0.000 1.427 129 F CB -1.190 37.576 39.000 -0.391 0.000 1.070 129 F HN 0.583 nan 8.300 nan 0.000 0.549 130 C N -0.718 117.973 119.300 -1.014 0.000 2.437 130 C HA -0.032 4.428 4.460 -0.001 0.000 0.283 130 C C 2.729 177.438 174.990 -0.467 0.000 1.424 130 C CA 0.142 58.600 59.018 -0.933 0.000 1.782 130 C CB -1.610 25.976 27.740 -0.256 0.000 1.833 130 C HN 0.333 nan 8.230 nan 0.000 0.532 131 R N 1.780 122.067 120.500 -0.355 0.000 2.096 131 R HA -0.103 4.236 4.340 -0.001 0.000 0.240 131 R C 2.436 178.626 176.300 -0.183 0.000 1.139 131 R CA 1.786 57.768 56.100 -0.197 0.000 0.952 131 R CB -0.702 29.514 30.300 -0.140 0.000 0.854 131 R HN 0.587 nan 8.270 nan 0.000 0.436 132 R N -1.072 119.249 120.500 -0.299 0.000 2.115 132 R HA -0.094 4.245 4.340 -0.001 0.000 0.230 132 R C 1.382 177.720 176.300 0.065 0.000 1.111 132 R CA 1.464 57.482 56.100 -0.137 0.000 0.976 132 R CB -0.183 30.036 30.300 -0.134 0.000 0.870 132 R HN 0.378 nan 8.270 nan 0.000 0.445 133 W N -0.345 120.972 121.300 0.027 0.000 3.197 133 W HA 0.344 5.003 4.660 -0.001 0.000 0.274 133 W C 0.915 177.461 176.519 0.045 0.000 1.297 133 W CA 0.304 57.671 57.345 0.036 0.000 1.662 133 W CB -0.660 28.831 29.460 0.051 0.000 1.106 133 W HN 0.224 nan 8.180 nan 0.000 0.663 134 G N 1.405 110.302 108.800 0.161 0.000 2.273 134 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.280 134 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.280 134 G C -0.382 174.603 174.900 0.140 0.000 1.047 134 G CA 0.205 45.373 45.100 0.113 0.000 0.869 134 G HN 0.071 nan 8.290 nan 0.000 0.502 135 V N 2.204 122.226 119.914 0.179 0.000 2.417 135 V HA 0.555 4.674 4.120 -0.001 0.000 0.291 135 V C -1.087 175.076 176.094 0.115 0.000 1.024 135 V CA -1.402 61.016 62.300 0.196 0.000 0.861 135 V CB 1.917 33.954 31.823 0.356 0.000 0.985 135 V HN 0.307 nan 8.190 nan 0.000 0.436 136 P HA 0.293 nan 4.420 nan 0.000 0.276 136 P C -0.726 176.604 177.300 0.049 0.000 1.252 136 P CA -0.520 62.608 63.100 0.046 0.000 0.802 136 P CB 1.113 32.832 31.700 0.032 0.000 1.035 137 L N 2.649 123.889 121.223 0.028 0.000 2.385 137 L HA 0.206 4.545 4.340 -0.001 0.000 0.281 137 L C 1.185 178.071 176.870 0.027 0.000 1.106 137 L CA 0.097 54.954 54.840 0.028 0.000 0.856 137 L CB -0.373 41.693 42.059 0.011 0.000 1.186 137 L HN 0.372 nan 8.230 nan 0.000 0.453 138 I N -1.830 118.761 120.570 0.035 0.000 3.621 138 I HA 0.296 4.465 4.170 -0.001 0.000 0.325 138 I C -0.176 175.954 176.117 0.022 0.000 1.554 138 I CA -0.047 61.268 61.300 0.024 0.000 1.053 138 I CB 0.440 38.451 38.000 0.019 0.000 1.302 138 I HN 0.426 nan 8.210 nan 0.000 0.518 139 D N 1.755 122.170 120.400 0.026 0.000 2.650 139 D HA 0.269 4.908 4.640 -0.001 0.000 0.265 139 D C 1.274 177.591 176.300 0.028 0.000 1.339 139 D CA 0.632 54.641 54.000 0.015 0.000 0.816 139 D CB 1.453 42.259 40.800 0.011 0.000 1.091 139 D HN 0.635 nan 8.370 nan 0.000 0.483 140 G N 0.800 109.618 108.800 0.030 0.000 2.179 140 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.220 140 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.220 140 G C 1.253 176.167 174.900 0.024 0.000 0.990 140 G CA 0.060 45.181 45.100 0.035 0.000 0.646 140 G HN 0.414 nan 8.290 nan 0.000 0.517 141 G N 0.628 109.442 108.800 0.023 0.000 2.442 141 G HA2 -0.007 3.953 3.960 -0.001 0.000 0.219 141 G HA3 -0.007 3.953 3.960 -0.001 0.000 0.219 141 G C 1.895 176.786 174.900 -0.015 0.000 1.141 141 G CA 2.567 47.673 45.100 0.010 0.000 0.763 141 G HN 1.539 nan 8.290 nan 0.000 0.554 142 T N -1.688 112.859 114.554 -0.012 0.000 3.085 142 T HA 0.125 4.474 4.350 -0.001 0.000 0.263 142 T C 2.105 176.787 174.700 -0.030 0.000 1.127 142 T CA 1.085 63.172 62.100 -0.021 0.000 1.103 142 T CB 0.201 69.064 68.868 -0.008 0.000 0.921 142 T HN 0.039 nan 8.240 nan 0.000 0.510 143 V N 1.188 121.082 119.914 -0.033 0.000 2.492 143 V HA 0.127 4.246 4.120 -0.001 0.000 0.241 143 V C 2.916 178.939 176.094 -0.118 0.000 1.041 143 V CA 0.950 63.215 62.300 -0.059 0.000 1.057 143 V CB -0.377 31.425 31.823 -0.034 0.000 0.711 143 V HN 0.360 nan 8.190 nan 0.000 0.468 144 R N -0.361 120.083 120.500 -0.093 0.000 2.075 144 R HA 0.005 4.344 4.340 -0.001 0.000 0.226 144 R C 2.218 178.435 176.300 -0.139 0.000 1.114 144 R CA 0.916 56.940 56.100 -0.127 0.000 0.972 144 R CB -0.518 29.753 30.300 -0.049 0.000 0.869 144 R HN 0.298 nan 8.270 nan 0.000 0.437 145 L N 1.976 123.142 121.223 -0.096 0.000 1.989 145 L HA -0.098 4.242 4.340 -0.001 0.000 0.211 145 L C -0.986 175.812 176.870 -0.119 0.000 1.071 145 L CA 2.045 56.825 54.840 -0.099 0.000 0.749 145 L CB -1.001 41.011 42.059 -0.079 0.000 0.890 145 L HN 0.021 nan 8.230 nan 0.000 0.431 146 P HA -0.153 nan 4.420 nan 0.000 0.218 146 P C 1.409 178.619 177.300 -0.150 0.000 1.148 146 P CA 1.581 64.628 63.100 -0.090 0.000 0.822 146 P CB -0.082 31.614 31.700 -0.005 0.000 0.784 147 R N -1.314 119.004 120.500 -0.303 0.000 2.115 147 R HA -0.006 4.334 4.340 -0.001 0.000 0.226 147 R C 1.946 178.065 176.300 -0.301 0.000 1.100 147 R CA 0.844 56.587 56.100 -0.596 0.000 0.980 147 R CB -0.805 28.857 30.300 -1.064 0.000 0.875 147 R HN 0.163 nan 8.270 nan 0.000 0.445 148 L N 0.169 121.279 121.223 -0.189 0.000 2.095 148 L HA -0.006 4.333 4.340 -0.001 0.000 0.204 148 L C 1.920 178.760 176.870 -0.049 0.000 1.080 148 L CA 1.568 56.355 54.840 -0.089 0.000 0.759 148 L CB 0.007 42.005 42.059 -0.100 0.000 0.914 148 L HN 0.239 nan 8.230 nan 0.000 0.439 149 I N -4.515 116.016 120.570 -0.064 0.000 4.310 149 I HA 0.617 4.786 4.170 -0.001 0.000 0.328 149 I C 0.536 176.638 176.117 -0.024 0.000 1.406 149 I CA -0.112 61.159 61.300 -0.049 0.000 1.174 149 I CB 0.220 38.170 38.000 -0.083 0.000 1.279 149 I HN 0.129 nan 8.210 nan 0.000 0.471 150 G N 1.785 110.579 108.800 -0.009 0.000 2.712 150 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.686 150 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.686 150 G C 0.005 174.923 174.900 0.030 0.000 1.321 150 G CA 0.323 45.442 45.100 0.031 0.000 0.813 150 G HN 0.589 nan 8.290 nan 0.000 0.599 151 H N 0.615 119.673 119.070 -0.021 0.000 2.389 151 H HA 0.026 4.581 4.556 -0.001 0.000 0.299 151 H C 2.850 178.165 175.328 -0.021 0.000 1.081 151 H CA 3.000 59.032 56.048 -0.026 0.000 1.345 151 H CB 0.076 29.830 29.762 -0.014 0.000 1.393 151 H HN 0.682 nan 8.280 nan 0.000 0.520 152 S N -0.182 115.540 115.700 0.037 0.000 2.343 152 S HA -0.173 4.296 4.470 -0.001 0.000 0.219 152 S C 2.209 176.765 174.600 -0.072 0.000 1.033 152 S CA 1.597 59.791 58.200 -0.010 0.000 1.014 152 S CB -0.110 63.106 63.200 0.026 0.000 0.915 152 S HN 0.492 nan 8.310 nan 0.000 0.435 153 R N 0.621 121.087 120.500 -0.058 0.000 2.115 153 R HA 0.101 4.440 4.340 -0.001 0.000 0.230 153 R C 2.598 178.841 176.300 -0.096 0.000 1.111 153 R CA 1.166 57.227 56.100 -0.066 0.000 0.976 153 R CB -0.523 29.745 30.300 -0.054 0.000 0.870 153 R HN 0.498 nan 8.270 nan 0.000 0.445 154 A N 0.696 123.440 122.820 -0.127 0.000 1.902 154 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 154 A C 2.073 179.545 177.584 -0.187 0.000 1.181 154 A CA 1.379 53.326 52.037 -0.150 0.000 0.623 154 A CB -0.362 18.542 19.000 -0.160 0.000 0.818 154 A HN 0.196 nan 8.150 nan 0.000 0.443 155 M N 0.202 119.630 119.600 -0.286 0.000 2.213 155 M HA -0.109 4.371 4.480 -0.001 0.000 0.263 155 M C 1.549 177.772 176.300 -0.129 0.000 1.062 155 M CA 2.013 57.159 55.300 -0.257 0.000 1.105 155 M CB -0.555 31.835 32.600 -0.349 0.000 1.385 155 M HN 0.504 nan 8.290 nan 0.000 0.417 156 D N -0.247 120.093 120.400 -0.100 0.000 2.078 156 D HA -0.198 4.441 4.640 -0.001 0.000 0.193 156 D C 1.900 178.171 176.300 -0.048 0.000 0.990 156 D CA 1.892 55.857 54.000 -0.059 0.000 0.827 156 D CB -0.225 40.548 40.800 -0.046 0.000 0.975 156 D HN 0.431 nan 8.370 nan 0.000 0.451 157 M N -0.298 119.272 119.600 -0.050 0.000 2.149 157 M HA -0.153 4.326 4.480 -0.001 0.000 0.261 157 M C 2.460 178.742 176.300 -0.030 0.000 1.064 157 M CA 1.159 56.443 55.300 -0.028 0.000 1.102 157 M CB -0.194 32.386 32.600 -0.032 0.000 1.369 157 M HN 0.112 nan 8.290 nan 0.000 0.408 158 I N -0.199 120.337 120.570 -0.055 0.000 2.333 158 I HA -0.241 3.928 4.170 -0.001 0.000 0.246 158 I C 2.223 178.312 176.117 -0.048 0.000 1.106 158 I CA 0.911 62.179 61.300 -0.053 0.000 1.411 158 I CB -0.161 37.797 38.000 -0.070 0.000 1.082 158 I HN 0.241 nan 8.210 nan 0.000 0.420 159 L N 0.174 121.366 121.223 -0.050 0.000 2.027 159 L HA -0.183 4.156 4.340 -0.001 0.000 0.206 159 L C 2.793 179.640 176.870 -0.038 0.000 1.074 159 L CA 2.067 56.883 54.840 -0.040 0.000 0.745 159 L CB -0.959 41.078 42.059 -0.037 0.000 0.898 159 L HN 0.408 nan 8.230 nan 0.000 0.433 160 T N -3.624 110.909 114.554 -0.035 0.000 2.985 160 T HA 0.057 4.406 4.350 -0.001 0.000 0.266 160 T C 1.588 176.262 174.700 -0.042 0.000 1.076 160 T CA 0.651 62.730 62.100 -0.034 0.000 1.135 160 T CB -0.028 68.825 68.868 -0.024 0.000 0.890 160 T HN 0.487 nan 8.240 nan 0.000 0.480 161 G N 2.782 111.565 108.800 -0.029 0.000 2.166 161 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.260 161 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.260 161 G C 0.198 175.131 174.900 0.054 0.000 0.986 161 G CA 0.366 45.460 45.100 -0.011 0.000 0.683 161 G HN 1.091 nan 8.290 nan 0.000 0.527 162 R N -0.172 120.355 120.500 0.045 0.000 2.641 162 R HA 0.654 4.993 4.340 -0.001 0.000 0.269 162 R C 0.523 176.949 176.300 0.211 0.000 1.074 162 R CA -0.010 56.134 56.100 0.073 0.000 1.133 162 R CB 0.687 31.007 30.300 0.034 0.000 1.029 162 R HN 0.850 nan 8.270 nan 0.000 0.488 163 A N 2.693 125.677 122.820 0.275 0.000 2.454 163 A HA 0.320 4.639 4.320 -0.001 0.000 0.260 163 A C -0.234 177.457 177.584 0.178 0.000 1.106 163 A CA -0.635 51.600 52.037 0.329 0.000 0.780 163 A CB 0.637 19.853 19.000 0.360 0.000 1.044 163 A HN 0.502 nan 8.150 nan 0.000 0.498 164 V N 5.147 125.165 119.914 0.172 0.000 2.328 164 V HA 0.173 4.292 4.120 -0.001 0.000 0.278 164 V C 0.340 176.550 176.094 0.193 0.000 1.021 164 V CA -0.395 61.989 62.300 0.140 0.000 0.838 164 V CB 0.827 32.706 31.823 0.094 0.000 0.999 164 V HN 1.074 nan 8.190 nan 0.000 0.447 165 Q N 2.633 122.513 119.800 0.134 0.000 2.500 165 Q HA 0.440 4.779 4.340 -0.001 0.000 0.215 165 Q C 1.506 177.593 176.000 0.144 0.000 1.062 165 Q CA 0.087 55.965 55.803 0.125 0.000 0.996 165 Q CB 0.814 29.598 28.738 0.078 0.000 1.239 165 Q HN 0.789 nan 8.270 nan 0.000 0.578 166 A N 0.886 123.784 122.820 0.130 0.000 1.930 166 A HA -0.210 4.109 4.320 -0.001 0.000 0.217 166 A C 1.356 178.982 177.584 0.071 0.000 1.175 166 A CA 1.805 53.928 52.037 0.144 0.000 0.627 166 A CB -0.382 18.684 19.000 0.110 0.000 0.815 166 A HN 0.751 nan 8.150 nan 0.000 0.443 167 D N -0.570 119.858 120.400 0.048 0.000 2.084 167 D HA -0.164 4.475 4.640 -0.001 0.000 0.194 167 D C 1.915 178.221 176.300 0.010 0.000 0.990 167 D CA 1.570 55.585 54.000 0.024 0.000 0.826 167 D CB -0.394 40.419 40.800 0.021 0.000 0.971 167 D HN 0.719 nan 8.370 nan 0.000 0.453 168 E N 0.453 120.661 120.200 0.015 0.000 2.077 168 E HA -0.177 4.172 4.350 -0.001 0.000 0.193 168 E C 1.977 178.556 176.600 -0.035 0.000 0.989 168 E CA 1.093 57.491 56.400 -0.003 0.000 0.800 168 E CB -0.020 29.685 29.700 0.008 0.000 0.746 168 E HN 0.163 nan 8.360 nan 0.000 0.452 169 A N 1.058 123.854 122.820 -0.040 0.000 1.908 169 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 169 A C 2.151 179.647 177.584 -0.147 0.000 1.181 169 A CA 1.462 53.405 52.037 -0.157 0.000 0.627 169 A CB -0.685 18.169 19.000 -0.244 0.000 0.818 169 A HN 0.402 nan 8.150 nan 0.000 0.445 170 L N -0.440 120.738 121.223 -0.074 0.000 2.056 170 L HA -0.011 4.328 4.340 -0.001 0.000 0.207 170 L C 2.686 179.525 176.870 -0.051 0.000 1.078 170 L CA 2.089 56.895 54.840 -0.056 0.000 0.749 170 L CB -0.657 41.389 42.059 -0.022 0.000 0.901 170 L HN 0.330 nan 8.230 nan 0.000 0.433 171 A N 0.120 122.916 122.820 -0.040 0.000 1.933 171 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 171 A C 2.125 179.685 177.584 -0.040 0.000 1.175 171 A CA 1.959 53.977 52.037 -0.031 0.000 0.628 171 A CB -1.016 17.971 19.000 -0.021 0.000 0.814 171 A HN 0.676 nan 8.150 nan 0.000 0.444 172 I N -5.188 115.347 120.570 -0.059 0.000 3.883 172 I HA 0.473 4.642 4.170 -0.001 0.000 0.326 172 I C 1.168 177.239 176.117 -0.077 0.000 1.283 172 I CA 0.750 62.012 61.300 -0.063 0.000 1.161 172 I CB 0.028 37.986 38.000 -0.071 0.000 1.012 172 I HN 0.374 nan 8.210 nan 0.000 0.421 173 G N 1.973 110.721 108.800 -0.087 0.000 2.176 173 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.253 173 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.253 173 G C 0.608 175.423 174.900 -0.140 0.000 0.979 173 G CA 0.463 45.510 45.100 -0.089 0.000 0.641 173 G HN 0.420 nan 8.290 nan 0.000 0.530 174 L N 1.111 122.205 121.223 -0.215 0.000 2.027 174 L HA 0.644 4.983 4.340 -0.001 0.000 0.206 174 L C 1.872 178.496 176.870 -0.411 0.000 1.074 174 L CA 2.654 57.282 54.840 -0.353 0.000 0.745 174 L CB -0.656 41.100 42.059 -0.505 0.000 0.898 174 L HN 0.969 nan 8.230 nan 0.000 0.433 175 A N -0.661 121.945 122.820 -0.357 0.000 2.301 175 A HA 0.385 4.704 4.320 -0.001 0.000 0.312 175 A C 0.568 178.089 177.584 -0.105 0.000 1.182 175 A CA -0.180 51.736 52.037 -0.203 0.000 0.826 175 A CB 0.231 19.181 19.000 -0.082 0.000 1.134 175 A HN 0.507 nan 8.150 nan 0.000 0.501 176 N N 0.411 119.073 118.700 -0.063 0.000 2.368 176 N HA 0.053 4.793 4.740 -0.001 0.000 0.176 176 N C 0.123 175.621 175.510 -0.021 0.000 1.021 176 N CA 0.681 53.706 53.050 -0.041 0.000 0.888 176 N CB 0.210 38.678 38.487 -0.033 0.000 0.995 176 N HN 0.502 nan 8.380 nan 0.000 0.437 177 R N 0.420 120.915 120.500 -0.008 0.000 2.725 177 R HA 0.497 4.836 4.340 -0.001 0.000 0.277 177 R C -1.420 174.890 176.300 0.017 0.000 0.987 177 R CA -0.671 55.431 56.100 0.003 0.000 0.901 177 R CB 2.014 32.318 30.300 0.006 0.000 1.207 177 R HN -0.206 nan 8.270 nan 0.000 0.463 178 V N 2.600 122.524 119.914 0.016 0.000 2.495 178 V HA 0.568 4.687 4.120 -0.001 0.000 0.298 178 V C 0.014 176.120 176.094 0.019 0.000 1.031 178 V CA -0.733 61.582 62.300 0.025 0.000 0.871 178 V CB 1.930 33.769 31.823 0.027 0.000 0.988 178 V HN 0.632 nan 8.190 nan 0.000 0.432 179 V N 3.279 123.205 119.914 0.020 0.000 3.141 179 V HA 0.801 4.920 4.120 -0.001 0.000 0.312 179 V C -2.922 173.181 176.094 0.015 0.000 1.157 179 V CA -2.878 59.431 62.300 0.016 0.000 1.041 179 V CB 2.174 34.006 31.823 0.015 0.000 1.071 179 V HN 0.625 nan 8.190 nan 0.000 0.441 180 P HA 0.192 nan 4.420 nan 0.000 0.270 180 P C -0.582 176.725 177.300 0.011 0.000 1.223 180 P CA -0.061 63.046 63.100 0.012 0.000 0.785 180 P CB 0.166 31.872 31.700 0.010 0.000 0.923 181 N N 1.061 119.767 118.700 0.010 0.000 2.356 181 N HA 0.121 4.860 4.740 -0.001 0.000 0.252 181 N C 1.621 177.136 175.510 0.009 0.000 1.241 181 N CA 1.785 54.841 53.050 0.009 0.000 0.861 181 N CB -0.317 38.175 38.487 0.008 0.000 1.075 181 N HN 0.760 nan 8.380 nan 0.000 0.461 182 G N 1.443 110.249 108.800 0.010 0.000 2.225 182 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.254 182 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.254 182 G C 0.669 175.577 174.900 0.014 0.000 0.988 182 G CA 0.316 45.423 45.100 0.012 0.000 0.625 182 G HN 0.602 nan 8.290 nan 0.000 0.527 183 Q N -0.440 119.368 119.800 0.014 0.000 2.281 183 Q HA 0.573 4.912 4.340 -0.001 0.000 0.215 183 Q C 2.743 178.755 176.000 0.020 0.000 0.867 183 Q CA 0.660 56.472 55.803 0.016 0.000 0.940 183 Q CB 0.368 29.114 28.738 0.013 0.000 1.111 183 Q HN 0.658 nan 8.270 nan 0.000 0.513 184 A N 1.884 124.718 122.820 0.023 0.000 1.884 184 A HA -0.294 4.025 4.320 -0.001 0.000 0.219 184 A C 2.014 179.620 177.584 0.037 0.000 1.197 184 A CA 1.986 54.041 52.037 0.028 0.000 0.637 184 A CB -0.494 18.524 19.000 0.030 0.000 0.827 184 A HN 0.298 nan 8.150 nan 0.000 0.450 185 R N -1.170 119.355 120.500 0.041 0.000 2.070 185 R HA -0.168 4.172 4.340 -0.001 0.000 0.233 185 R C 2.664 178.982 176.300 0.030 0.000 1.137 185 R CA 2.245 58.371 56.100 0.043 0.000 0.945 185 R CB -0.721 29.602 30.300 0.039 0.000 0.845 185 R HN 0.572 nan 8.270 nan 0.000 0.430 186 Q N 0.337 120.151 119.800 0.023 0.000 2.045 186 Q HA -0.173 4.166 4.340 -0.001 0.000 0.206 186 Q C 2.225 178.236 176.000 0.018 0.000 0.991 186 Q CA 2.231 58.045 55.803 0.018 0.000 0.851 186 Q CB -1.163 27.584 28.738 0.014 0.000 0.911 186 Q HN 0.697 nan 8.270 nan 0.000 0.418 187 A N 0.732 123.563 122.820 0.019 0.000 1.902 187 A HA 0.219 4.538 4.320 -0.001 0.000 0.217 187 A C 2.752 180.347 177.584 0.019 0.000 1.181 187 A CA 2.431 54.479 52.037 0.017 0.000 0.623 187 A CB -0.900 18.110 19.000 0.017 0.000 0.818 187 A HN 1.264 nan 8.150 nan 0.000 0.443 188 A N -0.342 122.493 122.820 0.025 0.000 1.933 188 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 188 A C 1.896 179.494 177.584 0.023 0.000 1.175 188 A CA 1.655 53.708 52.037 0.027 0.000 0.628 188 A CB -0.468 18.556 19.000 0.041 0.000 0.814 188 A HN 0.643 nan 8.150 nan 0.000 0.444 189 E N -0.902 119.311 120.200 0.022 0.000 2.152 189 E HA -0.177 4.172 4.350 -0.001 0.000 0.192 189 E C 2.001 178.612 176.600 0.018 0.000 0.983 189 E CA 1.122 57.533 56.400 0.019 0.000 0.818 189 E CB -0.009 29.701 29.700 0.016 0.000 0.758 189 E HN 0.734 nan 8.360 nan 0.000 0.467 190 E N 1.005 121.215 120.200 0.017 0.000 2.046 190 E HA -0.168 4.181 4.350 -0.001 0.000 0.190 190 E C 1.919 178.528 176.600 0.015 0.000 0.982 190 E CA 0.586 56.995 56.400 0.015 0.000 0.800 190 E CB -0.252 29.456 29.700 0.013 0.000 0.756 190 E HN 0.136 nan 8.360 nan 0.000 0.449 191 L N 0.702 121.934 121.223 0.015 0.000 2.042 191 L HA -0.073 4.266 4.340 -0.001 0.000 0.210 191 L C 2.259 179.139 176.870 0.017 0.000 1.076 191 L CA 2.402 57.250 54.840 0.013 0.000 0.749 191 L CB -1.247 40.819 42.059 0.011 0.000 0.893 191 L HN 0.233 nan 8.230 nan 0.000 0.432 192 A N -0.567 122.264 122.820 0.020 0.000 1.908 192 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 192 A C 2.465 180.068 177.584 0.032 0.000 1.181 192 A CA 2.073 54.126 52.037 0.027 0.000 0.627 192 A CB -1.213 17.802 19.000 0.026 0.000 0.818 192 A HN 0.596 nan 8.150 nan 0.000 0.445 193 A N -0.809 122.027 122.820 0.027 0.000 1.902 193 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 193 A C 2.112 179.710 177.584 0.022 0.000 1.181 193 A CA 1.725 53.778 52.037 0.026 0.000 0.623 193 A CB -0.568 18.445 19.000 0.021 0.000 0.818 193 A HN 0.662 nan 8.150 nan 0.000 0.443 194 Q N -0.400 119.411 119.800 0.018 0.000 2.124 194 Q HA -0.057 4.283 4.340 -0.001 0.000 0.202 194 Q C 2.051 178.061 176.000 0.016 0.000 0.977 194 Q CA 1.367 57.178 55.803 0.015 0.000 0.850 194 Q CB -0.302 28.443 28.738 0.011 0.000 0.901 194 Q HN 0.675 nan 8.270 nan 0.000 0.429 195 L N -0.054 121.181 121.223 0.020 0.000 2.056 195 L HA -0.115 4.224 4.340 -0.001 0.000 0.207 195 L C 2.470 179.356 176.870 0.027 0.000 1.078 195 L CA 0.862 55.715 54.840 0.022 0.000 0.749 195 L CB -0.689 41.386 42.059 0.026 0.000 0.901 195 L HN 0.216 nan 8.230 nan 0.000 0.433 196 A N 0.155 122.996 122.820 0.036 0.000 2.076 196 A HA -0.123 4.196 4.320 -0.001 0.000 0.220 196 A C 2.342 179.942 177.584 0.026 0.000 1.160 196 A CA 1.670 53.731 52.037 0.039 0.000 0.653 196 A CB -0.470 18.559 19.000 0.049 0.000 0.801 196 A HN 0.425 nan 8.150 nan 0.000 0.455 197 A N -1.025 121.807 122.820 0.020 0.000 2.178 197 A HA 0.461 4.780 4.320 -0.001 0.000 0.211 197 A C 0.890 178.480 177.584 0.009 0.000 1.157 197 A CA -0.119 51.926 52.037 0.014 0.000 0.780 197 A CB -0.215 18.793 19.000 0.012 0.000 0.828 197 A HN 0.426 nan 8.150 nan 0.000 0.476 198 L N 0.185 121.414 121.223 0.010 0.000 2.421 198 L HA 0.306 4.645 4.340 -0.001 0.000 0.263 198 L C -2.326 174.545 176.870 0.003 0.000 1.122 198 L CA -2.275 52.568 54.840 0.005 0.000 0.804 198 L CB 0.278 42.340 42.059 0.005 0.000 1.150 198 L HN -0.045 nan 8.230 nan 0.000 0.457 199 P HA -0.017 nan 4.420 nan 0.000 0.262 199 P C -0.190 177.107 177.300 -0.006 0.000 1.199 199 P CA 0.060 63.157 63.100 -0.005 0.000 0.763 199 P CB 0.521 32.216 31.700 -0.009 0.000 0.790 200 Q N 3.163 122.959 119.800 -0.006 0.000 2.089 200 Q HA -0.126 4.213 4.340 -0.001 0.000 0.195 200 Q C 2.518 178.511 176.000 -0.012 0.000 0.963 200 Q CA 1.963 57.763 55.803 -0.005 0.000 0.834 200 Q CB -0.970 27.765 28.738 -0.005 0.000 0.906 200 Q HN 0.618 nan 8.270 nan 0.000 0.452 201 Q N 0.334 120.124 119.800 -0.017 0.000 2.124 201 Q HA -0.145 4.194 4.340 -0.001 0.000 0.202 201 Q C 2.259 178.245 176.000 -0.024 0.000 0.977 201 Q CA 1.720 57.510 55.803 -0.023 0.000 0.850 201 Q CB -1.525 27.197 28.738 -0.026 0.000 0.901 201 Q HN 0.505 nan 8.270 nan 0.000 0.429 202 C N -0.419 118.867 119.300 -0.023 0.000 2.476 202 C HA 0.076 4.535 4.460 -0.001 0.000 0.278 202 C C 2.572 177.550 174.990 -0.019 0.000 1.274 202 C CA 0.859 59.862 59.018 -0.026 0.000 1.713 202 C CB -1.057 26.668 27.740 -0.024 0.000 2.039 202 C HN 0.832 nan 8.230 nan 0.000 0.484 203 L N 0.776 121.992 121.223 -0.012 0.000 2.042 203 L HA -0.175 4.164 4.340 -0.001 0.000 0.210 203 L C 2.831 179.697 176.870 -0.007 0.000 1.076 203 L CA 1.806 56.642 54.840 -0.007 0.000 0.749 203 L CB -0.570 41.489 42.059 0.000 0.000 0.893 203 L HN 0.351 nan 8.230 nan 0.000 0.432 204 R N -0.981 119.514 120.500 -0.008 0.000 2.092 204 R HA -0.112 4.227 4.340 -0.001 0.000 0.231 204 R C 2.535 178.829 176.300 -0.010 0.000 1.119 204 R CA 1.427 57.522 56.100 -0.007 0.000 0.970 204 R CB -0.314 29.979 30.300 -0.012 0.000 0.864 204 R HN 0.337 nan 8.270 nan 0.000 0.440 205 S N 0.393 116.083 115.700 -0.017 0.000 2.371 205 S HA -0.107 4.362 4.470 -0.001 0.000 0.224 205 S C 1.180 175.769 174.600 -0.019 0.000 1.029 205 S CA 1.204 59.391 58.200 -0.021 0.000 0.978 205 S CB -0.115 63.065 63.200 -0.034 0.000 0.833 205 S HN 0.221 nan 8.310 nan 0.000 0.466 206 D N 1.012 121.400 120.400 -0.020 0.000 2.104 206 D HA -0.120 4.519 4.640 -0.001 0.000 0.194 206 D C 2.062 178.355 176.300 -0.011 0.000 0.994 206 D CA 0.953 54.943 54.000 -0.018 0.000 0.830 206 D CB -0.326 40.464 40.800 -0.017 0.000 0.959 206 D HN 0.361 nan 8.370 nan 0.000 0.452 207 R N 0.411 120.907 120.500 -0.007 0.000 2.083 207 R HA -0.093 4.246 4.340 -0.001 0.000 0.237 207 R C 2.330 178.634 176.300 0.006 0.000 1.137 207 R CA 1.032 57.131 56.100 -0.001 0.000 0.951 207 R CB -0.437 29.861 30.300 -0.003 0.000 0.851 207 R HN 0.189 nan 8.270 nan 0.000 0.434 208 L N 0.348 121.574 121.223 0.005 0.000 2.201 208 L HA -0.098 4.241 4.340 -0.001 0.000 0.212 208 L C 2.686 179.567 176.870 0.018 0.000 1.105 208 L CA 1.200 56.049 54.840 0.015 0.000 0.775 208 L CB -0.289 41.777 42.059 0.012 0.000 0.913 208 L HN 0.321 nan 8.230 nan 0.000 0.440 209 S N -0.188 115.514 115.700 0.003 0.000 2.371 209 S HA -0.133 4.336 4.470 -0.001 0.000 0.224 209 S C 2.184 176.772 174.600 -0.019 0.000 1.029 209 S CA 1.096 59.293 58.200 -0.005 0.000 0.978 209 S CB -0.051 63.141 63.200 -0.014 0.000 0.833 209 S HN 0.416 nan 8.310 nan 0.000 0.466 210 A N 1.345 124.152 122.820 -0.021 0.000 1.940 210 A HA 0.011 4.330 4.320 -0.001 0.000 0.219 210 A C 2.205 179.808 177.584 0.033 0.000 1.176 210 A CA 1.468 53.483 52.037 -0.037 0.000 0.631 210 A CB -0.765 18.229 19.000 -0.010 0.000 0.814 210 A HN 0.586 nan 8.150 nan 0.000 0.446 211 L N -1.370 119.907 121.223 0.091 0.000 2.056 211 L HA -0.192 4.147 4.340 -0.001 0.000 0.207 211 L C 2.731 179.731 176.870 0.218 0.000 1.078 211 L CA 1.506 56.460 54.840 0.190 0.000 0.749 211 L CB -0.344 41.782 42.059 0.111 0.000 0.901 211 L HN 0.451 nan 8.230 nan 0.000 0.433 212 Q N -0.666 119.199 119.800 0.109 0.000 2.424 212 Q HA -0.148 4.192 4.340 -0.001 0.000 0.204 212 Q C 2.006 178.047 176.000 0.068 0.000 0.933 212 Q CA 0.431 56.294 55.803 0.100 0.000 0.929 212 Q CB 0.255 29.032 28.738 0.065 0.000 1.037 212 Q HN 0.523 nan 8.270 nan 0.000 0.511 213 Q N -0.267 119.524 119.800 -0.015 0.000 2.224 213 Q HA -0.155 4.185 4.340 -0.001 0.000 0.203 213 Q C -0.261 175.689 176.000 -0.083 0.000 0.970 213 Q CA 0.617 56.360 55.803 -0.099 0.000 0.865 213 Q CB -0.761 27.851 28.738 -0.211 0.000 0.922 213 Q HN 0.242 nan 8.270 nan 0.000 0.445 214 W N 1.342 122.648 121.300 0.011 0.000 2.443 214 W HA 0.306 4.965 4.660 -0.002 0.000 0.335 214 W C 1.322 177.849 176.519 0.013 0.000 1.382 214 W CA 1.454 58.806 57.345 0.012 0.000 1.305 214 W CB 0.348 29.817 29.460 0.014 0.000 1.283 214 W HN 0.534 nan 8.180 nan 0.000 0.567 215 G N 1.910 110.877 108.800 0.279 0.000 2.279 215 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.223 215 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.223 215 G C 0.036 174.990 174.900 0.091 0.000 1.015 215 G CA -0.351 44.852 45.100 0.172 0.000 0.621 215 G HN 0.389 nan 8.290 nan 0.000 0.506 216 L N 3.214 124.473 121.223 0.059 0.000 2.371 216 L HA 0.410 4.749 4.340 -0.001 0.000 0.272 216 L C -1.146 175.725 176.870 0.002 0.000 1.124 216 L CA -1.843 53.012 54.840 0.024 0.000 0.816 216 L CB 0.458 42.524 42.059 0.011 0.000 1.129 216 L HN 0.063 nan 8.230 nan 0.000 0.448 217 P HA -0.044 nan 4.420 nan 0.000 0.268 217 P C 0.383 177.670 177.300 -0.022 0.000 1.208 217 P CA -0.128 62.967 63.100 -0.008 0.000 0.777 217 P CB 0.780 32.478 31.700 -0.004 0.000 0.875 218 E N 1.314 121.496 120.200 -0.031 0.000 2.097 218 E HA -0.221 4.128 4.350 -0.001 0.000 0.196 218 E C 1.717 178.297 176.600 -0.033 0.000 1.000 218 E CA 2.046 58.422 56.400 -0.041 0.000 0.804 218 E CB -0.115 29.560 29.700 -0.041 0.000 0.740 218 E HN 0.556 nan 8.360 nan 0.000 0.454 219 S N 0.187 115.872 115.700 -0.026 0.000 2.383 219 S HA -0.032 4.438 4.470 -0.001 0.000 0.227 219 S C 2.184 176.773 174.600 -0.020 0.000 1.026 219 S CA 0.808 58.992 58.200 -0.026 0.000 0.981 219 S CB -0.153 63.031 63.200 -0.026 0.000 0.818 219 S HN 0.385 nan 8.310 nan 0.000 0.472 220 A N 2.016 124.828 122.820 -0.013 0.000 1.930 220 A HA 0.365 4.684 4.320 -0.001 0.000 0.217 220 A C 2.480 180.063 177.584 -0.001 0.000 1.175 220 A CA 1.547 53.582 52.037 -0.004 0.000 0.627 220 A CB -1.317 17.683 19.000 0.001 0.000 0.815 220 A HN 0.798 nan 8.150 nan 0.000 0.443 221 A N -0.288 122.524 122.820 -0.013 0.000 1.929 221 A HA 0.058 4.378 4.320 -0.001 0.000 0.216 221 A C 2.110 179.688 177.584 -0.009 0.000 1.176 221 A CA 1.222 53.247 52.037 -0.020 0.000 0.628 221 A CB -0.546 18.421 19.000 -0.055 0.000 0.816 221 A HN 0.455 nan 8.150 nan 0.000 0.444 222 L N -0.306 120.912 121.223 -0.008 0.000 2.042 222 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 222 L C 2.122 179.024 176.870 0.053 0.000 1.076 222 L CA 1.560 56.409 54.840 0.013 0.000 0.749 222 L CB -0.689 41.366 42.059 -0.008 0.000 0.893 222 L HN 0.312 nan 8.230 nan 0.000 0.432 223 D N 0.021 120.441 120.400 0.034 0.000 2.104 223 D HA -0.214 4.425 4.640 -0.001 0.000 0.194 223 D C 2.201 178.560 176.300 0.097 0.000 0.994 223 D CA 1.218 55.255 54.000 0.061 0.000 0.830 223 D CB -0.209 40.608 40.800 0.028 0.000 0.959 223 D HN 0.234 nan 8.370 nan 0.000 0.452 224 L N 0.792 122.051 121.223 0.059 0.000 2.083 224 L HA -0.157 4.183 4.340 -0.001 0.000 0.209 224 L C 2.292 179.193 176.870 0.051 0.000 1.083 224 L CA 1.457 56.327 54.840 0.049 0.000 0.752 224 L CB -0.078 41.997 42.059 0.028 0.000 0.899 224 L HN -0.006 nan 8.230 nan 0.000 0.433 225 E N -0.773 119.460 120.200 0.055 0.000 2.072 225 E HA -0.292 4.057 4.350 -0.001 0.000 0.191 225 E C 2.080 178.723 176.600 0.071 0.000 0.985 225 E CA 1.302 57.729 56.400 0.046 0.000 0.801 225 E CB -0.215 29.509 29.700 0.039 0.000 0.750 225 E HN 0.528 nan 8.360 nan 0.000 0.452 226 F N 1.117 121.056 119.950 -0.017 0.000 2.234 226 F HA -0.057 4.470 4.527 0.001 0.000 0.299 226 F C 2.055 177.849 175.800 -0.011 0.000 1.087 226 F CA 1.183 59.175 58.000 -0.014 0.000 1.340 226 F CB -0.312 38.680 39.000 -0.014 0.000 1.031 226 F HN 0.072 nan 8.300 nan 0.000 0.500 227 A N -0.581 122.253 122.820 0.024 0.000 2.042 227 A HA -0.248 4.071 4.320 -0.001 0.000 0.222 227 A C 2.379 179.876 177.584 -0.145 0.000 1.167 227 A CA 2.012 54.016 52.037 -0.055 0.000 0.649 227 A CB -1.273 17.732 19.000 0.008 0.000 0.809 227 A HN 0.421 nan 8.150 nan 0.000 0.457 228 S N -0.698 114.916 115.700 -0.143 0.000 2.392 228 S HA -0.214 4.256 4.470 -0.001 0.000 0.232 228 S C 1.794 176.286 174.600 -0.180 0.000 1.041 228 S CA 1.561 59.682 58.200 -0.131 0.000 1.026 228 S CB -0.433 62.705 63.200 -0.104 0.000 0.845 228 S HN 0.591 nan 8.310 nan 0.000 0.465 229 I N 1.956 122.338 120.570 -0.314 0.000 2.226 229 I HA -0.170 4.000 4.170 -0.001 0.000 0.245 229 I C 2.438 178.430 176.117 -0.208 0.000 1.100 229 I CA 1.730 62.846 61.300 -0.308 0.000 1.374 229 I CB -0.711 36.985 38.000 -0.508 0.000 1.057 229 I HN 0.372 nan 8.210 nan 0.000 0.413 230 S N 0.096 115.676 115.700 -0.199 0.000 2.395 230 S HA -0.176 4.293 4.470 -0.001 0.000 0.225 230 S C 2.338 176.892 174.600 -0.078 0.000 1.027 230 S CA 0.799 58.934 58.200 -0.108 0.000 0.965 230 S CB -0.686 62.470 63.200 -0.073 0.000 0.812 230 S HN 0.504 nan 8.310 nan 0.000 0.482 231 R N 0.647 121.099 120.500 -0.080 0.000 2.091 231 R HA -0.046 4.293 4.340 -0.001 0.000 0.238 231 R C 2.067 178.336 176.300 -0.053 0.000 1.136 231 R CA 1.740 57.806 56.100 -0.056 0.000 0.959 231 R CB -0.526 29.743 30.300 -0.051 0.000 0.856 231 R HN 0.418 nan 8.270 nan 0.000 0.437 232 V N 0.605 120.480 119.914 -0.066 0.000 2.407 232 V HA -0.137 3.982 4.120 -0.001 0.000 0.245 232 V C 2.429 178.495 176.094 -0.048 0.000 1.041 232 V CA 1.664 63.931 62.300 -0.055 0.000 1.040 232 V CB -0.459 31.328 31.823 -0.061 0.000 0.671 232 V HN 0.511 nan 8.190 nan 0.000 0.455 233 A N 0.311 123.098 122.820 -0.055 0.000 1.851 233 A HA -0.195 4.124 4.320 -0.001 0.000 0.216 233 A C 2.455 180.019 177.584 -0.034 0.000 1.195 233 A CA 2.479 54.489 52.037 -0.044 0.000 0.622 233 A CB -1.098 17.873 19.000 -0.048 0.000 0.831 233 A HN 0.565 nan 8.150 nan 0.000 0.444 234 A N -0.977 121.823 122.820 -0.034 0.000 1.849 234 A HA -0.066 4.253 4.320 -0.001 0.000 0.217 234 A C 2.246 179.816 177.584 -0.024 0.000 1.202 234 A CA 3.262 55.284 52.037 -0.026 0.000 0.629 234 A CB -1.355 17.631 19.000 -0.025 0.000 0.834 234 A HN 0.834 nan 8.150 nan 0.000 0.447 235 E N -0.741 119.443 120.200 -0.026 0.000 2.046 235 E HA 0.113 4.463 4.350 -0.001 0.000 0.190 235 E C 2.381 178.967 176.600 -0.023 0.000 0.982 235 E CA 1.957 58.342 56.400 -0.024 0.000 0.800 235 E CB -1.264 28.421 29.700 -0.026 0.000 0.756 235 E HN 1.121 nan 8.360 nan 0.000 0.449 236 A N 0.502 123.307 122.820 -0.024 0.000 1.940 236 A HA 0.151 4.470 4.320 -0.001 0.000 0.219 236 A C 2.804 180.377 177.584 -0.018 0.000 1.176 236 A CA 3.201 55.225 52.037 -0.021 0.000 0.631 236 A CB -1.041 17.946 19.000 -0.022 0.000 0.814 236 A HN 1.283 nan 8.150 nan 0.000 0.446 237 L N -0.962 120.250 121.223 -0.019 0.000 2.109 237 L HA -0.029 4.310 4.340 -0.001 0.000 0.207 237 L C 2.246 179.107 176.870 -0.014 0.000 1.086 237 L CA 2.646 57.476 54.840 -0.015 0.000 0.760 237 L CB -1.579 40.470 42.059 -0.016 0.000 0.910 237 L HN 0.616 nan 8.230 nan 0.000 0.437 238 E N -0.012 120.180 120.200 -0.015 0.000 2.072 238 E HA -0.034 4.315 4.350 -0.001 0.000 0.190 238 E C 2.509 179.101 176.600 -0.013 0.000 0.982 238 E CA 1.013 57.405 56.400 -0.013 0.000 0.803 238 E CB -0.387 29.304 29.700 -0.014 0.000 0.755 238 E HN 0.665 nan 8.360 nan 0.000 0.453 239 G N 1.196 109.987 108.800 -0.015 0.000 2.453 239 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.215 239 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.215 239 G C 1.693 176.586 174.900 -0.012 0.000 1.201 239 G CA 0.929 46.021 45.100 -0.015 0.000 0.784 239 G HN 0.357 nan 8.290 nan 0.000 0.545 240 A N 0.812 123.625 122.820 -0.011 0.000 1.972 240 A HA 0.151 4.471 4.320 -0.001 0.000 0.219 240 A C 2.676 180.256 177.584 -0.008 0.000 1.169 240 A CA 2.064 54.095 52.037 -0.009 0.000 0.635 240 A CB -1.037 17.957 19.000 -0.009 0.000 0.810 240 A HN 0.574 nan 8.150 nan 0.000 0.446 241 G N -0.674 108.120 108.800 -0.009 0.000 2.491 241 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.218 241 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.218 241 G C 1.801 176.696 174.900 -0.007 0.000 1.180 241 G CA 2.520 47.615 45.100 -0.008 0.000 0.774 241 G HN 0.804 nan 8.290 nan 0.000 0.562 242 R N -0.318 120.177 120.500 -0.008 0.000 2.070 242 R HA 0.243 4.583 4.340 -0.001 0.000 0.233 242 R C 2.158 178.454 176.300 -0.007 0.000 1.137 242 R CA 1.717 57.812 56.100 -0.008 0.000 0.945 242 R CB -1.723 28.571 30.300 -0.010 0.000 0.845 242 R HN 0.832 nan 8.270 nan 0.000 0.430 243 F N 0.000 119.946 119.950 -0.007 0.000 2.286 243 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 243 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 243 F CB 0.000 38.997 39.000 -0.005 0.000 1.145 243 F HN 0.000 nan 8.300 nan 0.000 0.574