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 1zmo_1_B DATA FIRST_RESID 2 DATA SEQUENCE VIALVTHARH FAGPAAVEAL TQDGYTVVCH DASFADAAER QRFESENPGT DATA SEQUENCE IALAEQKPER LVDATLQHGE AIDTIVSNDY IPRPMNRLPL EGTSEADIRQ DATA SEQUENCE MFEALSIFPI LLLQSAIAPL RAAGGASVIF ITSSVGKKPL AYNPLYGPAR DATA SEQUENCE AATVALVESA AKTLSRDGIL LYAIGPNFFN NPTYFPTSDW ENNPELRERV DATA SEQUENCE DRDVPLGRLG RPDEMGALIT FLASRRAAPI VGQFFAFTGG YLP 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.095 176.094 0.002 0.000 1.182 2 V CA 0.000 62.225 62.300 -0.125 0.000 1.235 2 V CB 0.000 31.585 31.823 -0.396 0.000 1.184 3 I N 3.483 124.109 120.570 0.093 0.000 2.336 3 I HA 0.819 4.965 4.170 -0.040 0.000 0.292 3 I C 0.517 176.783 176.117 0.247 0.000 0.991 3 I CA -0.144 61.257 61.300 0.168 0.000 1.227 3 I CB 1.665 39.734 38.000 0.115 0.000 1.366 3 I HN 0.892 nan 8.210 nan 0.000 0.466 4 A N 6.976 129.945 122.820 0.248 0.000 2.350 4 A HA 0.771 5.067 4.320 -0.040 0.000 0.324 4 A C -1.103 176.522 177.584 0.068 0.000 1.118 4 A CA -0.570 51.540 52.037 0.122 0.000 0.783 4 A CB 1.689 20.650 19.000 -0.066 0.000 1.236 4 A HN 0.589 nan 8.150 nan 0.000 0.457 5 L N 2.892 124.136 121.223 0.035 0.000 2.305 5 L HA 0.732 5.048 4.340 -0.040 0.000 0.284 5 L C -1.273 175.612 176.870 0.025 0.000 1.013 5 L CA -0.246 54.620 54.840 0.044 0.000 0.819 5 L CB 1.665 43.749 42.059 0.041 0.000 1.227 5 L HN 0.371 nan 8.230 nan 0.000 0.417 6 V N 3.992 123.940 119.914 0.058 0.000 2.409 6 V HA 0.556 4.652 4.120 -0.040 0.000 0.291 6 V C 0.358 176.521 176.094 0.114 0.000 1.020 6 V CA -0.213 62.125 62.300 0.063 0.000 0.848 6 V CB 1.767 33.630 31.823 0.067 0.000 0.990 6 V HN 0.921 nan 8.190 nan 0.000 0.430 7 T N 0.888 115.517 114.554 0.124 0.000 2.918 7 T HA 0.365 4.691 4.350 -0.040 0.000 0.283 7 T C 0.438 175.294 174.700 0.260 0.000 1.001 7 T CA -0.352 61.864 62.100 0.193 0.000 1.041 7 T CB 0.537 69.446 68.868 0.069 0.000 1.028 7 T HN 0.779 nan 8.240 nan 0.000 0.511 8 H N -0.154 119.143 119.070 0.378 0.000 2.557 8 H HA -0.218 4.314 4.556 -0.040 0.000 0.319 8 H C 1.594 176.942 175.328 0.032 0.000 1.102 8 H CA 0.576 56.722 56.048 0.163 0.000 1.126 8 H CB -1.646 28.309 29.762 0.323 0.000 1.498 8 H HN 0.932 nan 8.280 nan 0.000 0.411 9 A N 0.505 123.326 122.820 0.002 0.000 2.084 9 A HA -0.206 4.090 4.320 -0.040 0.000 0.221 9 A C 2.342 179.955 177.584 0.047 0.000 1.161 9 A CA 1.637 53.697 52.037 0.039 0.000 0.653 9 A CB -0.199 18.828 19.000 0.044 0.000 0.802 9 A HN 0.532 nan 8.150 nan 0.000 0.457 10 R N -1.264 119.173 120.500 -0.105 0.000 2.310 10 R HA 0.138 4.454 4.340 -0.040 0.000 0.202 10 R C -0.031 175.994 176.300 -0.458 0.000 0.933 10 R CA 0.188 56.171 56.100 -0.195 0.000 1.054 10 R CB 0.060 30.169 30.300 -0.318 0.000 0.985 10 R HN 0.620 nan 8.270 nan 0.000 0.489 11 H N -1.385 117.576 119.070 -0.182 0.000 2.824 11 H HA 0.104 4.635 4.556 -0.040 0.000 0.345 11 H C 0.471 175.682 175.328 -0.195 0.000 1.252 11 H CA -1.002 54.818 56.048 -0.381 0.000 1.246 11 H CB 0.792 29.913 29.762 -1.069 0.000 1.908 11 H HN -0.252 nan 8.280 nan 0.000 0.601 12 F N 1.044 120.800 119.950 -0.325 0.000 2.944 12 F HA -0.460 4.041 4.527 -0.043 0.000 0.240 12 F C 1.507 177.352 175.800 0.074 0.000 1.478 12 F CA 2.029 59.957 58.000 -0.120 0.000 1.867 12 F CB -1.390 37.589 39.000 -0.035 0.000 0.505 12 F HN 0.608 nan 8.300 nan 0.000 0.300 13 A N 0.658 123.461 122.820 -0.028 0.000 2.307 13 A HA 0.472 4.768 4.320 -0.040 0.000 0.218 13 A C 1.973 179.560 177.584 0.004 0.000 1.228 13 A CA 1.026 53.036 52.037 -0.046 0.000 0.857 13 A CB -1.225 17.541 19.000 -0.390 0.000 0.897 13 A HN 1.202 nan 8.150 nan 0.000 0.495 14 G N 1.440 110.272 108.800 0.054 0.000 2.459 14 G HA2 -0.179 3.757 3.960 -0.040 0.000 0.217 14 G HA3 -0.179 3.757 3.960 -0.040 0.000 0.217 14 G C -0.271 174.673 174.900 0.073 0.000 1.183 14 G CA 1.309 46.452 45.100 0.072 0.000 0.776 14 G HN 0.455 nan 8.290 nan 0.000 0.552 15 P HA -0.075 nan 4.420 nan 0.000 0.215 15 P C 2.301 179.624 177.300 0.038 0.000 1.157 15 P CA 2.188 65.317 63.100 0.049 0.000 0.868 15 P CB -0.178 31.528 31.700 0.011 0.000 0.788 16 A N -0.180 122.673 122.820 0.055 0.000 1.877 16 A HA -0.159 4.137 4.320 -0.040 0.000 0.216 16 A C 2.324 179.903 177.584 -0.009 0.000 1.186 16 A CA 2.331 54.398 52.037 0.050 0.000 0.620 16 A CB -1.668 17.412 19.000 0.132 0.000 0.822 16 A HN 0.192 nan 8.150 nan 0.000 0.443 17 A N -0.728 122.075 122.820 -0.028 0.000 1.898 17 A HA 0.028 4.324 4.320 -0.040 0.000 0.216 17 A C 2.238 179.799 177.584 -0.038 0.000 1.181 17 A CA 1.738 53.737 52.037 -0.063 0.000 0.620 17 A CB -0.926 18.030 19.000 -0.073 0.000 0.819 17 A HN 0.389 nan 8.150 nan 0.000 0.442 18 V N 0.110 120.034 119.914 0.016 0.000 2.343 18 V HA -0.214 3.882 4.120 -0.040 0.000 0.247 18 V C 3.121 179.224 176.094 0.016 0.000 1.051 18 V CA 2.666 64.993 62.300 0.045 0.000 1.036 18 V CB -1.274 30.627 31.823 0.131 0.000 0.654 18 V HN 0.791 nan 8.190 nan 0.000 0.451 19 E N -0.048 120.155 120.200 0.004 0.000 2.072 19 E HA -0.148 4.178 4.350 -0.040 0.000 0.191 19 E C 2.197 178.795 176.600 -0.004 0.000 0.985 19 E CA 1.646 58.042 56.400 -0.007 0.000 0.801 19 E CB -0.793 28.901 29.700 -0.011 0.000 0.750 19 E HN 0.698 nan 8.360 nan 0.000 0.452 20 A N -0.027 122.784 122.820 -0.016 0.000 1.898 20 A HA 0.114 4.410 4.320 -0.040 0.000 0.216 20 A C 2.351 179.924 177.584 -0.018 0.000 1.181 20 A CA 1.507 53.532 52.037 -0.019 0.000 0.620 20 A CB -0.242 18.733 19.000 -0.041 0.000 0.819 20 A HN 0.396 nan 8.150 nan 0.000 0.442 21 L N -0.355 120.830 121.223 -0.063 0.000 2.046 21 L HA -0.110 4.206 4.340 -0.040 0.000 0.208 21 L C 2.764 179.686 176.870 0.086 0.000 1.077 21 L CA 2.500 57.277 54.840 -0.106 0.000 0.747 21 L CB -1.524 40.386 42.059 -0.248 0.000 0.896 21 L HN 0.487 nan 8.230 nan 0.000 0.432 22 T N -2.084 112.509 114.554 0.064 0.000 2.857 22 T HA -0.208 4.118 4.350 -0.040 0.000 0.266 22 T C 1.842 176.587 174.700 0.076 0.000 1.048 22 T CA 1.194 63.347 62.100 0.088 0.000 1.139 22 T CB 0.110 69.007 68.868 0.048 0.000 0.874 22 T HN 0.220 nan 8.240 nan 0.000 0.455 23 Q N 0.453 120.284 119.800 0.052 0.000 2.291 23 Q HA -0.054 4.262 4.340 -0.040 0.000 0.206 23 Q C 1.433 177.470 176.000 0.062 0.000 0.976 23 Q CA 1.345 57.172 55.803 0.041 0.000 0.875 23 Q CB -0.160 28.593 28.738 0.025 0.000 0.927 23 Q HN 0.433 nan 8.270 nan 0.000 0.450 24 D N -2.286 118.180 120.400 0.110 0.000 2.339 24 D HA 0.157 4.773 4.640 -0.040 0.000 0.217 24 D C 0.664 177.046 176.300 0.136 0.000 1.050 24 D CA 0.831 54.920 54.000 0.149 0.000 0.856 24 D CB 0.404 41.353 40.800 0.248 0.000 0.922 24 D HN 0.338 nan 8.370 nan 0.000 0.518 25 G N -0.706 108.164 108.800 0.116 0.000 2.179 25 G HA2 -0.269 3.667 3.960 -0.040 0.000 0.220 25 G HA3 -0.269 3.667 3.960 -0.040 0.000 0.220 25 G C -0.007 174.908 174.900 0.025 0.000 0.990 25 G CA -0.290 44.832 45.100 0.037 0.000 0.646 25 G HN 0.269 nan 8.290 nan 0.000 0.517 26 Y N 1.261 121.565 120.300 0.005 0.000 2.326 26 Y HA 0.532 5.058 4.550 -0.039 0.000 0.333 26 Y C 1.240 177.147 175.900 0.012 0.000 1.240 26 Y CA 0.604 58.710 58.100 0.009 0.000 1.365 26 Y CB 1.158 39.625 38.460 0.011 0.000 1.289 26 Y HN -0.001 nan 8.280 nan 0.000 0.548 27 T N 3.413 118.077 114.554 0.184 0.000 2.738 27 T HA 0.367 4.693 4.350 -0.040 0.000 0.298 27 T C -0.750 174.034 174.700 0.140 0.000 0.962 27 T CA -0.564 61.605 62.100 0.114 0.000 0.972 27 T CB -0.100 68.810 68.868 0.071 0.000 0.928 27 T HN 0.287 nan 8.240 nan 0.000 0.474 28 V N 5.325 125.308 119.914 0.116 0.000 2.333 28 V HA 0.252 4.348 4.120 -0.040 0.000 0.274 28 V C 0.442 176.588 176.094 0.087 0.000 1.028 28 V CA -0.817 61.546 62.300 0.105 0.000 0.851 28 V CB 1.144 33.024 31.823 0.095 0.000 1.000 28 V HN 0.618 nan 8.190 nan 0.000 0.456 29 V N 4.743 124.699 119.914 0.071 0.000 2.508 29 V HA 0.158 4.254 4.120 -0.040 0.000 0.281 29 V C 0.269 176.418 176.094 0.091 0.000 1.041 29 V CA -0.024 62.301 62.300 0.042 0.000 1.016 29 V CB 0.899 32.752 31.823 0.051 0.000 0.984 29 V HN 1.000 nan 8.190 nan 0.000 0.478 30 C N 5.933 125.295 119.300 0.104 0.000 2.351 30 C HA 0.504 4.940 4.460 -0.040 0.000 0.326 30 C C 0.011 175.185 174.990 0.307 0.000 1.272 30 C CA -0.778 58.351 59.018 0.184 0.000 1.650 30 C CB 0.525 28.373 27.740 0.180 0.000 2.257 30 C HN 0.948 nan 8.230 nan 0.000 0.505 31 H N 2.035 121.172 119.070 0.112 0.000 2.499 31 H HA 0.692 5.224 4.556 -0.040 0.000 0.340 31 H C -1.544 173.593 175.328 -0.318 0.000 1.148 31 H CA 0.071 56.132 56.048 0.022 0.000 1.215 31 H CB 1.938 31.702 29.762 0.004 0.000 1.529 31 H HN 0.859 nan 8.280 nan 0.000 0.510 32 D N 1.654 121.130 120.400 -1.540 0.000 2.734 32 D HA 0.315 4.931 4.640 -0.040 0.000 0.224 32 D C 0.312 176.056 176.300 -0.927 0.000 1.222 32 D CA 0.105 53.312 54.000 -1.321 0.000 0.761 32 D CB 1.170 40.939 40.800 -1.718 0.000 1.569 32 D HN 0.582 nan 8.370 nan 0.000 0.477 33 A N 1.515 124.078 122.820 -0.427 0.000 1.978 33 A HA -0.138 4.158 4.320 -0.040 0.000 0.220 33 A C 1.974 179.483 177.584 -0.125 0.000 1.170 33 A CA 2.277 54.226 52.037 -0.148 0.000 0.636 33 A CB -0.706 18.301 19.000 0.011 0.000 0.810 33 A HN 0.656 nan 8.150 nan 0.000 0.448 34 S N -1.306 114.283 115.700 -0.184 0.000 2.522 34 S HA 0.051 4.497 4.470 -0.040 0.000 0.227 34 S C 1.528 176.177 174.600 0.082 0.000 0.986 34 S CA 0.439 58.610 58.200 -0.048 0.000 0.929 34 S CB -0.844 62.346 63.200 -0.016 0.000 0.769 34 S HN 0.554 nan 8.310 nan 0.000 0.529 35 F N 1.560 121.447 119.950 -0.105 0.000 2.771 35 F HA 0.174 4.678 4.527 -0.039 0.000 0.299 35 F C 2.616 178.388 175.800 -0.046 0.000 1.177 35 F CA -0.016 57.923 58.000 -0.101 0.000 1.450 35 F CB -0.163 38.735 39.000 -0.170 0.000 1.114 35 F HN 0.361 nan 8.300 nan 0.000 0.587 36 A N -0.810 122.088 122.820 0.130 0.000 2.070 36 A HA -0.192 4.104 4.320 -0.040 0.000 0.220 36 A C 1.029 178.663 177.584 0.085 0.000 1.159 36 A CA 0.908 53.001 52.037 0.093 0.000 0.656 36 A CB -0.416 18.624 19.000 0.068 0.000 0.800 36 A HN 0.197 nan 8.150 nan 0.000 0.453 37 D N 0.062 120.520 120.400 0.097 0.000 2.365 37 D HA 0.469 5.085 4.640 -0.040 0.000 0.237 37 D C 1.289 177.633 176.300 0.074 0.000 1.190 37 D CA 0.492 54.540 54.000 0.080 0.000 0.867 37 D CB 1.207 42.057 40.800 0.083 0.000 1.050 37 D HN 0.147 nan 8.370 nan 0.000 0.491 38 A N 4.366 127.216 122.820 0.049 0.000 1.903 38 A HA -0.234 4.062 4.320 -0.040 0.000 0.219 38 A C 2.142 179.739 177.584 0.022 0.000 1.191 38 A CA 2.216 54.269 52.037 0.027 0.000 0.638 38 A CB -0.617 18.396 19.000 0.021 0.000 0.823 38 A HN 0.670 nan 8.150 nan 0.000 0.451 39 A N -1.074 121.766 122.820 0.033 0.000 2.019 39 A HA -0.136 4.160 4.320 -0.040 0.000 0.219 39 A C 1.941 179.555 177.584 0.049 0.000 1.164 39 A CA 1.762 53.819 52.037 0.033 0.000 0.644 39 A CB -0.360 18.661 19.000 0.035 0.000 0.805 39 A HN 0.487 nan 8.150 nan 0.000 0.449 40 E N 0.069 120.316 120.200 0.078 0.000 2.072 40 E HA -0.113 4.213 4.350 -0.040 0.000 0.190 40 E C 2.221 178.879 176.600 0.097 0.000 0.982 40 E CA 0.808 57.291 56.400 0.138 0.000 0.803 40 E CB -0.363 29.462 29.700 0.209 0.000 0.755 40 E HN 0.615 nan 8.360 nan 0.000 0.453 41 R N 0.306 120.794 120.500 -0.019 0.000 2.096 41 R HA -0.166 4.150 4.340 -0.040 0.000 0.235 41 R C 2.655 178.869 176.300 -0.143 0.000 1.127 41 R CA 1.840 57.780 56.100 -0.267 0.000 0.968 41 R CB -0.495 29.657 30.300 -0.246 0.000 0.861 41 R HN 0.250 nan 8.270 nan 0.000 0.440 42 Q N 0.802 120.573 119.800 -0.048 0.000 2.046 42 Q HA -0.161 4.155 4.340 -0.040 0.000 0.200 42 Q C 2.350 178.350 176.000 -0.000 0.000 0.975 42 Q CA 1.955 57.743 55.803 -0.025 0.000 0.836 42 Q CB -1.028 27.704 28.738 -0.010 0.000 0.896 42 Q HN 0.609 nan 8.270 nan 0.000 0.428 43 R N -0.449 120.069 120.500 0.030 0.000 2.092 43 R HA 0.070 4.386 4.340 -0.040 0.000 0.231 43 R C 2.093 178.429 176.300 0.060 0.000 1.119 43 R CA 1.639 57.764 56.100 0.042 0.000 0.970 43 R CB -1.303 29.033 30.300 0.060 0.000 0.864 43 R HN 0.783 nan 8.270 nan 0.000 0.440 44 F N 1.530 121.447 119.950 -0.054 0.000 2.163 44 F HA -0.017 4.485 4.527 -0.040 0.000 0.297 44 F C 2.172 177.919 175.800 -0.088 0.000 1.094 44 F CA 1.816 59.790 58.000 -0.044 0.000 1.290 44 F CB 0.131 39.104 39.000 -0.046 0.000 1.017 44 F HN 0.352 nan 8.300 nan 0.000 0.483 45 E N -0.189 120.059 120.200 0.080 0.000 2.150 45 E HA -0.165 4.161 4.350 -0.040 0.000 0.193 45 E C 2.442 178.999 176.600 -0.072 0.000 0.985 45 E CA 1.073 57.474 56.400 0.000 0.000 0.814 45 E CB -0.312 29.377 29.700 -0.018 0.000 0.752 45 E HN 0.620 nan 8.360 nan 0.000 0.466 46 S N 1.028 116.689 115.700 -0.064 0.000 2.377 46 S HA -0.110 4.336 4.470 -0.040 0.000 0.223 46 S C 2.086 176.623 174.600 -0.104 0.000 1.030 46 S CA 1.386 59.546 58.200 -0.067 0.000 0.970 46 S CB -0.502 62.674 63.200 -0.040 0.000 0.830 46 S HN 0.296 nan 8.310 nan 0.000 0.473 47 E N 0.914 121.026 120.200 -0.148 0.000 2.274 47 E HA 0.026 4.352 4.350 -0.040 0.000 0.194 47 E C 0.362 176.806 176.600 -0.260 0.000 0.996 47 E CA 0.944 57.232 56.400 -0.186 0.000 0.840 47 E CB -0.618 28.968 29.700 -0.190 0.000 0.772 47 E HN 0.812 nan 8.360 nan 0.000 0.491 48 N N 0.885 119.379 118.700 -0.343 0.000 2.762 48 N HA 0.247 4.964 4.740 -0.040 0.000 0.252 48 N C -2.997 172.409 175.510 -0.173 0.000 1.269 48 N CA -1.396 51.461 53.050 -0.323 0.000 0.799 48 N CB 2.217 40.346 38.487 -0.596 0.000 1.173 48 N HN 0.154 nan 8.380 nan 0.000 0.516 49 P HA 0.080 nan 4.420 nan 0.000 0.268 49 P C 0.901 178.182 177.300 -0.032 0.000 1.208 49 P CA 0.760 63.825 63.100 -0.058 0.000 0.777 49 P CB 0.863 32.536 31.700 -0.045 0.000 0.875 50 G N 0.673 109.467 108.800 -0.011 0.000 2.175 50 G HA2 -0.191 3.745 3.960 -0.040 0.000 0.244 50 G HA3 -0.191 3.745 3.960 -0.040 0.000 0.244 50 G C 0.256 175.175 174.900 0.032 0.000 0.982 50 G CA 0.398 45.506 45.100 0.014 0.000 0.641 50 G HN 0.937 nan 8.290 nan 0.000 0.527 51 T N -1.133 113.440 114.554 0.031 0.000 2.929 51 T HA 0.776 5.102 4.350 -0.040 0.000 0.284 51 T C -0.175 174.539 174.700 0.024 0.000 1.014 51 T CA -0.820 61.327 62.100 0.079 0.000 1.051 51 T CB 2.508 71.510 68.868 0.222 0.000 1.028 51 T HN 0.580 nan 8.240 nan 0.000 0.485 52 I N 1.662 122.222 120.570 -0.017 0.000 2.468 52 I HA 0.501 4.647 4.170 -0.040 0.000 0.285 52 I C 0.140 176.155 176.117 -0.169 0.000 1.039 52 I CA -1.195 60.015 61.300 -0.150 0.000 1.074 52 I CB 1.679 39.480 38.000 -0.332 0.000 1.228 52 I HN 0.942 nan 8.210 nan 0.000 0.436 53 A N 7.961 130.621 122.820 -0.268 0.000 2.354 53 A HA 0.639 4.935 4.320 -0.040 0.000 0.281 53 A C -0.277 177.152 177.584 -0.259 0.000 1.174 53 A CA -0.247 51.474 52.037 -0.527 0.000 0.828 53 A CB 0.132 18.485 19.000 -1.078 0.000 1.099 53 A HN 0.695 nan 8.150 nan 0.000 0.516 54 L N 2.320 123.535 121.223 -0.012 0.000 2.375 54 L HA 0.399 4.715 4.340 -0.040 0.000 0.271 54 L C 1.498 178.462 176.870 0.157 0.000 1.107 54 L CA -0.298 54.603 54.840 0.102 0.000 0.806 54 L CB 1.406 43.570 42.059 0.175 0.000 1.146 54 L HN 0.819 nan 8.230 nan 0.000 0.447 55 A N 1.409 124.302 122.820 0.122 0.000 2.030 55 A HA -0.020 4.276 4.320 -0.040 0.000 0.215 55 A C 0.941 178.608 177.584 0.138 0.000 1.164 55 A CA 0.180 52.292 52.037 0.124 0.000 0.697 55 A CB -0.189 18.862 19.000 0.085 0.000 0.827 55 A HN 0.745 nan 8.150 nan 0.000 0.457 56 E N 0.487 120.774 120.200 0.145 0.000 2.558 56 E HA -0.001 4.326 4.350 -0.040 0.000 0.255 56 E C 0.682 177.412 176.600 0.218 0.000 0.968 56 E CA 0.396 56.884 56.400 0.147 0.000 0.939 56 E CB 0.379 30.153 29.700 0.123 0.000 0.921 56 E HN 0.331 nan 8.360 nan 0.000 0.477 57 Q N 2.505 122.412 119.800 0.178 0.000 2.378 57 Q HA 0.107 4.423 4.340 -0.040 0.000 0.229 57 Q C -0.208 175.906 176.000 0.191 0.000 0.882 57 Q CA 0.294 56.239 55.803 0.236 0.000 0.936 57 Q CB 0.310 29.146 28.738 0.164 0.000 1.092 57 Q HN 0.274 nan 8.270 nan 0.000 0.535 58 K N 2.527 122.969 120.400 0.070 0.000 2.339 58 K HA 0.066 4.362 4.320 -0.040 0.000 0.286 58 K C -1.540 174.919 176.600 -0.236 0.000 1.050 58 K CA -1.475 54.783 56.287 -0.049 0.000 0.956 58 K CB 0.993 33.467 32.500 -0.042 0.000 0.990 58 K HN -0.110 nan 8.250 nan 0.000 0.475 59 P HA -0.168 nan 4.420 nan 0.000 0.218 59 P C -0.187 176.855 177.300 -0.430 0.000 1.149 59 P CA 1.310 63.851 63.100 -0.931 0.000 0.817 59 P CB 0.382 31.060 31.700 -1.703 0.000 0.785 60 E N -0.300 119.737 120.200 -0.271 0.000 2.511 60 E HA -0.024 4.302 4.350 -0.040 0.000 0.196 60 E C 1.748 178.289 176.600 -0.099 0.000 1.066 60 E CA 0.497 56.806 56.400 -0.152 0.000 0.871 60 E CB -0.552 29.087 29.700 -0.102 0.000 0.863 60 E HN 0.363 nan 8.360 nan 0.000 0.520 61 R N 0.062 120.505 120.500 -0.095 0.000 2.365 61 R HA 0.291 4.607 4.340 -0.040 0.000 0.223 61 R C 1.744 178.031 176.300 -0.023 0.000 0.899 61 R CA -0.075 55.999 56.100 -0.043 0.000 1.059 61 R CB -0.003 30.285 30.300 -0.020 0.000 1.086 61 R HN 0.193 nan 8.270 nan 0.000 0.522 62 L N 0.757 121.951 121.223 -0.049 0.000 2.042 62 L HA -0.183 4.133 4.340 -0.040 0.000 0.210 62 L C 2.276 179.155 176.870 0.014 0.000 1.076 62 L CA 1.365 56.199 54.840 -0.012 0.000 0.749 62 L CB -0.492 41.527 42.059 -0.067 0.000 0.893 62 L HN -0.048 nan 8.230 nan 0.000 0.432 63 V N -0.553 119.357 119.914 -0.008 0.000 2.358 63 V HA -0.262 3.834 4.120 -0.040 0.000 0.246 63 V C 2.105 178.210 176.094 0.018 0.000 1.047 63 V CA 1.776 64.080 62.300 0.008 0.000 1.035 63 V CB -0.435 31.385 31.823 -0.006 0.000 0.658 63 V HN 0.419 nan 8.190 nan 0.000 0.452 64 D N 0.250 120.655 120.400 0.008 0.000 2.144 64 D HA -0.095 4.521 4.640 -0.040 0.000 0.200 64 D C 2.230 178.539 176.300 0.016 0.000 0.978 64 D CA 1.538 55.542 54.000 0.007 0.000 0.833 64 D CB -0.140 40.659 40.800 -0.002 0.000 0.961 64 D HN 0.423 nan 8.370 nan 0.000 0.470 65 A N 0.455 123.297 122.820 0.036 0.000 1.877 65 A HA -0.168 4.128 4.320 -0.040 0.000 0.216 65 A C 2.382 180.036 177.584 0.118 0.000 1.186 65 A CA 2.107 54.183 52.037 0.066 0.000 0.620 65 A CB -0.951 18.107 19.000 0.096 0.000 0.822 65 A HN 0.193 nan 8.150 nan 0.000 0.443 66 T N 0.291 114.925 114.554 0.133 0.000 2.759 66 T HA -0.114 4.212 4.350 -0.040 0.000 0.269 66 T C 1.470 176.260 174.700 0.150 0.000 1.042 66 T CA 1.443 63.654 62.100 0.185 0.000 1.140 66 T CB -0.295 68.640 68.868 0.113 0.000 0.864 66 T HN 0.194 nan 8.240 nan 0.000 0.455 67 L N 1.389 122.650 121.223 0.063 0.000 2.549 67 L HA 0.058 4.375 4.340 -0.040 0.000 0.229 67 L C 2.280 179.128 176.870 -0.036 0.000 1.158 67 L CA 1.136 55.990 54.840 0.023 0.000 0.842 67 L CB -0.803 41.262 42.059 0.010 0.000 0.952 67 L HN 0.172 nan 8.230 nan 0.000 0.452 68 Q N -1.138 118.590 119.800 -0.120 0.000 2.378 68 Q HA -0.009 4.307 4.340 -0.040 0.000 0.205 68 Q C 1.258 177.020 176.000 -0.397 0.000 0.954 68 Q CA 0.931 56.563 55.803 -0.285 0.000 0.901 68 Q CB -0.052 28.429 28.738 -0.427 0.000 0.981 68 Q HN 0.615 nan 8.270 nan 0.000 0.483 69 H N -1.260 117.822 119.070 0.019 0.000 2.594 69 H HA 0.500 5.032 4.556 -0.040 0.000 0.279 69 H C 0.639 175.979 175.328 0.020 0.000 1.042 69 H CA 0.659 56.719 56.048 0.020 0.000 1.177 69 H CB 1.149 30.927 29.762 0.025 0.000 1.524 69 H HN 0.134 nan 8.280 nan 0.000 0.537 70 G N -0.151 108.695 108.800 0.077 0.000 2.495 70 G HA2 0.098 4.034 3.960 -0.040 0.000 0.294 70 G HA3 0.098 4.034 3.960 -0.040 0.000 0.294 70 G C -0.081 174.837 174.900 0.030 0.000 1.397 70 G CA -0.399 44.736 45.100 0.058 0.000 0.790 70 G HN -0.084 nan 8.290 nan 0.000 0.486 71 E N -0.763 119.451 120.200 0.024 0.000 2.250 71 E HA 0.432 4.758 4.350 -0.040 0.000 0.192 71 E C 0.944 177.555 176.600 0.019 0.000 0.986 71 E CA 1.090 57.499 56.400 0.015 0.000 0.849 71 E CB 0.863 30.568 29.700 0.009 0.000 0.797 71 E HN 0.863 nan 8.360 nan 0.000 0.482 72 A N -0.060 122.777 122.820 0.028 0.000 2.601 72 A HA 0.620 4.916 4.320 -0.040 0.000 0.291 72 A C -1.317 176.295 177.584 0.047 0.000 1.075 72 A CA -0.688 51.368 52.037 0.031 0.000 0.671 72 A CB 0.802 19.816 19.000 0.024 0.000 1.277 72 A HN 0.027 nan 8.150 nan 0.000 0.417 73 I N 1.079 121.678 120.570 0.050 0.000 2.339 73 I HA 0.266 4.412 4.170 -0.040 0.000 0.290 73 I C 0.614 176.776 176.117 0.075 0.000 0.994 73 I CA -0.096 61.244 61.300 0.067 0.000 1.191 73 I CB 1.793 39.826 38.000 0.054 0.000 1.343 73 I HN 0.993 nan 8.210 nan 0.000 0.458 74 D N 3.493 123.962 120.400 0.115 0.000 2.216 74 D HA -0.003 4.613 4.640 -0.040 0.000 0.208 74 D C 0.134 176.518 176.300 0.141 0.000 0.960 74 D CA 1.027 55.108 54.000 0.134 0.000 0.861 74 D CB 0.603 41.513 40.800 0.183 0.000 0.985 74 D HN 0.480 nan 8.370 nan 0.000 0.493 75 T N -0.011 114.627 114.554 0.140 0.000 2.952 75 T HA 0.476 4.802 4.350 -0.040 0.000 0.305 75 T C -0.751 173.947 174.700 -0.002 0.000 1.064 75 T CA -0.605 61.525 62.100 0.050 0.000 1.008 75 T CB 1.870 70.717 68.868 -0.035 0.000 1.078 75 T HN -0.045 nan 8.240 nan 0.000 0.459 76 I N 2.802 123.350 120.570 -0.037 0.000 2.410 76 I HA 0.404 4.550 4.170 -0.040 0.000 0.286 76 I C -0.600 175.441 176.117 -0.126 0.000 1.009 76 I CA -1.012 60.243 61.300 -0.076 0.000 1.111 76 I CB 1.869 39.807 38.000 -0.102 0.000 1.262 76 I HN 0.282 nan 8.210 nan 0.000 0.443 77 V N 5.007 124.861 119.914 -0.101 0.000 2.304 77 V HA 0.145 4.241 4.120 -0.040 0.000 0.269 77 V C 0.584 176.631 176.094 -0.080 0.000 1.036 77 V CA -0.338 61.901 62.300 -0.102 0.000 0.840 77 V CB 1.180 32.958 31.823 -0.076 0.000 1.036 77 V HN 0.772 nan 8.190 nan 0.000 0.466 78 S N 4.342 119.942 115.700 -0.168 0.000 3.036 78 S HA 0.133 4.579 4.470 -0.040 0.000 0.301 78 S C 0.653 175.333 174.600 0.133 0.000 1.205 78 S CA -0.547 57.620 58.200 -0.055 0.000 0.999 78 S CB -0.652 62.381 63.200 -0.278 0.000 1.337 78 S HN 0.775 nan 8.310 nan 0.000 0.515 79 N N 4.596 123.410 118.700 0.189 0.000 3.254 79 N HA 0.050 4.766 4.740 -0.040 0.000 0.308 79 N C -0.669 175.138 175.510 0.495 0.000 1.281 79 N CA -0.281 52.945 53.050 0.294 0.000 1.212 79 N CB -0.031 38.597 38.487 0.236 0.000 1.478 79 N HN 0.531 nan 8.380 nan 0.000 0.548 80 D N 1.372 122.047 120.400 0.458 0.000 2.382 80 D HA 0.078 4.694 4.640 -0.040 0.000 0.245 80 D C -0.103 176.426 176.300 0.382 0.000 1.120 80 D CA 0.531 54.754 54.000 0.371 0.000 0.890 80 D CB 0.782 41.744 40.800 0.271 0.000 1.201 80 D HN 0.558 nan 8.370 nan 0.000 0.433 81 Y N -0.727 119.500 120.300 -0.122 0.000 2.689 81 Y HA 0.601 5.127 4.550 -0.041 0.000 0.333 81 Y C -2.087 173.691 175.900 -0.204 0.000 1.208 81 Y CA -1.382 56.619 58.100 -0.166 0.000 1.055 81 Y CB 1.055 39.352 38.460 -0.271 0.000 1.304 81 Y HN 0.223 nan 8.280 nan 0.000 0.455 82 I N 2.779 123.144 120.570 -0.341 0.000 2.569 82 I HA 0.629 4.775 4.170 -0.040 0.000 0.296 82 I C -2.785 173.132 176.117 -0.334 0.000 1.028 82 I CA -3.247 57.803 61.300 -0.417 0.000 1.082 82 I CB 2.154 40.093 38.000 -0.103 0.000 1.264 82 I HN 0.484 nan 8.210 nan 0.000 0.429 83 P HA 0.084 nan 4.420 nan 0.000 0.261 83 P C -1.047 176.208 177.300 -0.074 0.000 1.183 83 P CA 0.002 62.991 63.100 -0.185 0.000 0.761 83 P CB 0.243 31.831 31.700 -0.186 0.000 0.785 84 R N 6.141 126.618 120.500 -0.038 0.000 2.590 84 R HA 0.158 4.474 4.340 -0.040 0.000 0.274 84 R C -1.290 174.985 176.300 -0.042 0.000 1.061 84 R CA -0.992 55.098 56.100 -0.016 0.000 1.081 84 R CB 0.077 30.342 30.300 -0.057 0.000 0.984 84 R HN 0.389 nan 8.270 nan 0.000 0.448 85 P HA 0.121 nan 4.420 nan 0.000 0.248 85 P C 0.158 177.416 177.300 -0.071 0.000 1.708 85 P CA 0.045 63.112 63.100 -0.055 0.000 1.062 85 P CB 0.367 32.029 31.700 -0.063 0.000 1.562 86 M N 0.312 119.871 119.600 -0.068 0.000 2.539 86 M HA -0.114 4.342 4.480 -0.040 0.000 0.261 86 M C 1.686 177.918 176.300 -0.113 0.000 1.069 86 M CA 1.045 56.301 55.300 -0.073 0.000 1.081 86 M CB -0.679 31.882 32.600 -0.066 0.000 1.412 86 M HN 0.080 nan 8.290 nan 0.000 0.482 87 N N 1.102 119.669 118.700 -0.223 0.000 2.289 87 N HA -0.173 4.543 4.740 -0.040 0.000 0.184 87 N C 1.189 176.508 175.510 -0.317 0.000 1.016 87 N CA 1.048 53.775 53.050 -0.539 0.000 0.872 87 N CB -0.406 37.438 38.487 -1.072 0.000 0.973 87 N HN 0.464 nan 8.380 nan 0.000 0.433 88 R N 0.145 120.545 120.500 -0.168 0.000 2.427 88 R HA 0.336 4.652 4.340 -0.040 0.000 0.262 88 R C 0.064 176.357 176.300 -0.013 0.000 0.943 88 R CA -0.349 55.721 56.100 -0.050 0.000 1.081 88 R CB 0.247 30.510 30.300 -0.063 0.000 1.166 88 R HN 0.159 nan 8.270 nan 0.000 0.534 89 L N 3.396 124.604 121.223 -0.025 0.000 2.490 89 L HA 0.085 4.402 4.340 -0.040 0.000 0.274 89 L C -1.780 175.101 176.870 0.019 0.000 1.201 89 L CA -1.270 53.568 54.840 -0.004 0.000 0.869 89 L CB 0.248 42.304 42.059 -0.005 0.000 1.123 89 L HN -0.102 nan 8.230 nan 0.000 0.484 90 P HA 0.111 nan 4.420 nan 0.000 0.281 90 P C 0.549 177.867 177.300 0.030 0.000 1.281 90 P CA -0.608 62.511 63.100 0.030 0.000 0.811 90 P CB 1.536 33.253 31.700 0.028 0.000 1.154 91 L N -0.636 120.606 121.223 0.031 0.000 2.049 91 L HA 0.038 4.354 4.340 -0.040 0.000 0.203 91 L C 1.334 178.221 176.870 0.028 0.000 1.074 91 L CA 1.115 55.975 54.840 0.033 0.000 0.749 91 L CB -0.276 41.802 42.059 0.031 0.000 0.907 91 L HN 0.464 nan 8.230 nan 0.000 0.439 92 E N -0.563 119.651 120.200 0.024 0.000 2.366 92 E HA 0.120 4.446 4.350 -0.040 0.000 0.266 92 E C 0.727 177.337 176.600 0.017 0.000 1.015 92 E CA 0.644 57.055 56.400 0.019 0.000 0.906 92 E CB 0.415 30.126 29.700 0.017 0.000 0.979 92 E HN 0.490 nan 8.360 nan 0.000 0.443 93 G N 3.435 112.244 108.800 0.015 0.000 2.205 93 G HA2 -0.271 3.665 3.960 -0.040 0.000 0.261 93 G HA3 -0.271 3.665 3.960 -0.040 0.000 0.261 93 G C 0.487 175.394 174.900 0.013 0.000 0.980 93 G CA 0.376 45.483 45.100 0.013 0.000 0.632 93 G HN 0.556 nan 8.290 nan 0.000 0.533 94 T N 2.341 116.906 114.554 0.017 0.000 2.814 94 T HA 0.503 4.829 4.350 -0.040 0.000 0.297 94 T C 1.013 175.725 174.700 0.021 0.000 0.956 94 T CA 0.534 62.645 62.100 0.019 0.000 1.123 94 T CB 1.123 70.006 68.868 0.024 0.000 0.902 94 T HN 1.180 nan 8.240 nan 0.000 0.528 95 S N 2.610 118.320 115.700 0.017 0.000 2.568 95 S HA 0.041 4.487 4.470 -0.040 0.000 0.282 95 S C 1.320 175.936 174.600 0.026 0.000 1.338 95 S CA -0.629 57.581 58.200 0.018 0.000 1.045 95 S CB 0.682 63.889 63.200 0.013 0.000 0.873 95 S HN 0.849 nan 8.310 nan 0.000 0.516 96 E N 2.068 122.283 120.200 0.024 0.000 2.160 96 E HA -0.192 4.134 4.350 -0.040 0.000 0.195 96 E C 2.059 178.680 176.600 0.036 0.000 0.991 96 E CA 1.205 57.623 56.400 0.029 0.000 0.810 96 E CB -0.530 29.182 29.700 0.019 0.000 0.742 96 E HN 0.881 nan 8.360 nan 0.000 0.466 97 A N 1.197 124.034 122.820 0.028 0.000 1.898 97 A HA -0.199 4.097 4.320 -0.040 0.000 0.216 97 A C 1.781 179.386 177.584 0.035 0.000 1.181 97 A CA 1.761 53.815 52.037 0.028 0.000 0.620 97 A CB -0.397 18.614 19.000 0.018 0.000 0.819 97 A HN 0.252 nan 8.150 nan 0.000 0.442 98 D N 0.063 120.481 120.400 0.030 0.000 2.117 98 D HA -0.099 4.517 4.640 -0.040 0.000 0.198 98 D C 1.857 178.187 176.300 0.051 0.000 0.982 98 D CA 1.058 55.074 54.000 0.026 0.000 0.828 98 D CB -0.362 40.447 40.800 0.015 0.000 0.967 98 D HN 0.509 nan 8.370 nan 0.000 0.464 99 I N 0.745 121.362 120.570 0.077 0.000 2.163 99 I HA -0.278 3.868 4.170 -0.040 0.000 0.243 99 I C 2.484 178.736 176.117 0.226 0.000 1.085 99 I CA 1.217 62.605 61.300 0.147 0.000 1.347 99 I CB -0.121 37.963 38.000 0.140 0.000 1.044 99 I HN -0.067 nan 8.210 nan 0.000 0.408 100 R N 0.114 120.705 120.500 0.151 0.000 2.092 100 R HA -0.212 4.104 4.340 -0.040 0.000 0.231 100 R C 2.291 178.685 176.300 0.157 0.000 1.119 100 R CA 1.326 57.521 56.100 0.159 0.000 0.970 100 R CB -0.397 29.950 30.300 0.080 0.000 0.864 100 R HN 0.471 nan 8.270 nan 0.000 0.440 101 Q N 0.560 120.414 119.800 0.091 0.000 2.124 101 Q HA -0.212 4.104 4.340 -0.040 0.000 0.202 101 Q C 2.058 178.074 176.000 0.028 0.000 0.977 101 Q CA 1.481 57.313 55.803 0.048 0.000 0.850 101 Q CB 0.022 28.764 28.738 0.007 0.000 0.901 101 Q HN 0.148 nan 8.270 nan 0.000 0.429 102 M N -0.261 119.350 119.600 0.019 0.000 2.067 102 M HA -0.126 4.330 4.480 -0.040 0.000 0.260 102 M C 1.370 177.585 176.300 -0.142 0.000 1.069 102 M CA 1.736 56.985 55.300 -0.087 0.000 1.117 102 M CB -0.344 32.165 32.600 -0.152 0.000 1.334 102 M HN 0.280 nan 8.290 nan 0.000 0.407 103 F N -0.262 119.691 119.950 0.005 0.000 2.293 103 F HA -0.106 4.395 4.527 -0.043 0.000 0.300 103 F C 2.367 178.185 175.800 0.031 0.000 1.086 103 F CA 1.404 59.410 58.000 0.010 0.000 1.375 103 F CB -0.565 38.439 39.000 0.007 0.000 1.045 103 F HN 0.248 nan 8.300 nan 0.000 0.516 104 E N 0.623 120.940 120.200 0.195 0.000 2.047 104 E HA -0.132 4.194 4.350 -0.040 0.000 0.191 104 E C 2.253 178.945 176.600 0.153 0.000 0.987 104 E CA 1.368 57.866 56.400 0.163 0.000 0.799 104 E CB -0.365 29.412 29.700 0.127 0.000 0.752 104 E HN 0.196 nan 8.360 nan 0.000 0.449 105 A N 0.158 123.010 122.820 0.052 0.000 1.898 105 A HA -0.058 4.238 4.320 -0.040 0.000 0.216 105 A C 2.126 179.700 177.584 -0.017 0.000 1.181 105 A CA 1.339 53.351 52.037 -0.042 0.000 0.620 105 A CB -0.427 18.460 19.000 -0.189 0.000 0.819 105 A HN 0.331 nan 8.150 nan 0.000 0.442 106 L N -1.434 119.777 121.223 -0.019 0.000 2.554 106 L HA 0.125 4.441 4.340 -0.040 0.000 0.225 106 L C 1.768 178.661 176.870 0.037 0.000 1.104 106 L CA 0.722 55.548 54.840 -0.024 0.000 0.866 106 L CB 0.254 42.218 42.059 -0.157 0.000 1.047 106 L HN 0.326 nan 8.230 nan 0.000 0.468 107 S N -1.018 114.739 115.700 0.096 0.000 3.171 107 S HA 0.187 4.633 4.470 -0.040 0.000 0.258 107 S C 1.658 176.357 174.600 0.165 0.000 1.083 107 S CA -0.271 58.006 58.200 0.128 0.000 0.801 107 S CB 0.485 63.800 63.200 0.191 0.000 0.831 107 S HN -0.003 nan 8.310 nan 0.000 0.462 108 I N 1.939 122.623 120.570 0.191 0.000 2.193 108 I HA 0.006 4.152 4.170 -0.040 0.000 0.240 108 I C 2.054 178.289 176.117 0.196 0.000 1.084 108 I CA 1.289 62.689 61.300 0.167 0.000 1.365 108 I CB -1.297 36.794 38.000 0.153 0.000 1.064 108 I HN 0.225 nan 8.210 nan 0.000 0.410 109 F N 3.463 123.464 119.950 0.085 0.000 2.095 109 F HA -0.141 4.361 4.527 -0.041 0.000 0.298 109 F C -0.460 175.400 175.800 0.101 0.000 1.104 109 F CA 1.846 59.894 58.000 0.079 0.000 1.232 109 F CB -1.599 37.458 39.000 0.095 0.000 0.987 109 F HN 0.071 nan 8.300 nan 0.000 0.475 110 P HA -0.094 nan 4.420 nan 0.000 0.225 110 P C 2.055 179.544 177.300 0.315 0.000 1.156 110 P CA 1.475 64.841 63.100 0.444 0.000 0.787 110 P CB -0.134 31.895 31.700 0.548 0.000 0.802 111 I N -0.438 120.246 120.570 0.190 0.000 2.252 111 I HA -0.187 3.959 4.170 -0.040 0.000 0.245 111 I C 2.570 178.729 176.117 0.071 0.000 1.102 111 I CA 1.108 62.476 61.300 0.112 0.000 1.385 111 I CB -0.484 37.557 38.000 0.068 0.000 1.064 111 I HN -0.152 nan 8.210 nan 0.000 0.414 112 L N -0.034 121.204 121.223 0.024 0.000 2.056 112 L HA -0.221 4.095 4.340 -0.040 0.000 0.207 112 L C 2.524 179.351 176.870 -0.071 0.000 1.078 112 L CA 1.136 55.946 54.840 -0.049 0.000 0.749 112 L CB -0.456 41.530 42.059 -0.121 0.000 0.901 112 L HN 0.316 nan 8.230 nan 0.000 0.433 113 L N -0.308 120.865 121.223 -0.083 0.000 1.976 113 L HA -0.265 4.051 4.340 -0.040 0.000 0.209 113 L C 2.619 179.498 176.870 0.015 0.000 1.071 113 L CA 1.437 56.234 54.840 -0.071 0.000 0.746 113 L CB -0.262 41.783 42.059 -0.023 0.000 0.890 113 L HN 0.281 nan 8.230 nan 0.000 0.432 114 L N -0.274 121.017 121.223 0.114 0.000 1.997 114 L HA -0.367 3.949 4.340 -0.040 0.000 0.216 114 L C 2.634 179.551 176.870 0.078 0.000 1.074 114 L CA 1.971 56.903 54.840 0.153 0.000 0.763 114 L CB -0.479 41.756 42.059 0.292 0.000 0.890 114 L HN 0.524 nan 8.230 nan 0.000 0.434 115 Q N -0.373 119.461 119.800 0.056 0.000 2.045 115 Q HA -0.275 4.041 4.340 -0.040 0.000 0.206 115 Q C 2.207 178.214 176.000 0.011 0.000 0.991 115 Q CA 2.895 58.715 55.803 0.027 0.000 0.851 115 Q CB -0.097 28.649 28.738 0.013 0.000 0.911 115 Q HN 0.709 nan 8.270 nan 0.000 0.418 116 S N -0.632 115.064 115.700 -0.006 0.000 2.442 116 S HA -0.062 4.384 4.470 -0.040 0.000 0.236 116 S C 1.835 176.432 174.600 -0.006 0.000 1.007 116 S CA 0.891 59.082 58.200 -0.015 0.000 0.965 116 S CB -0.159 63.019 63.200 -0.037 0.000 0.773 116 S HN 0.470 nan 8.310 nan 0.000 0.504 117 A N 1.334 124.157 122.820 0.004 0.000 2.021 117 A HA 0.328 4.624 4.320 -0.040 0.000 0.216 117 A C 1.991 179.584 177.584 0.015 0.000 1.163 117 A CA 0.495 52.536 52.037 0.008 0.000 0.676 117 A CB -0.597 18.407 19.000 0.008 0.000 0.818 117 A HN 0.530 nan 8.150 nan 0.000 0.453 118 I N 0.286 120.867 120.570 0.019 0.000 2.091 118 I HA -0.362 3.784 4.170 -0.040 0.000 0.239 118 I C 3.005 179.130 176.117 0.012 0.000 1.061 118 I CA 1.442 62.754 61.300 0.019 0.000 1.317 118 I CB -0.483 37.529 38.000 0.020 0.000 1.031 118 I HN 0.338 nan 8.210 nan 0.000 0.401 119 A N 1.331 124.156 122.820 0.008 0.000 1.859 119 A HA -0.178 4.118 4.320 -0.040 0.000 0.217 119 A C 0.253 177.841 177.584 0.007 0.000 1.198 119 A CA 2.473 54.514 52.037 0.006 0.000 0.629 119 A CB -2.249 16.753 19.000 0.003 0.000 0.830 119 A HN 0.358 nan 8.150 nan 0.000 0.446 120 P HA -0.076 nan 4.420 nan 0.000 0.219 120 P C 1.212 178.519 177.300 0.012 0.000 1.150 120 P CA 0.764 63.869 63.100 0.009 0.000 0.814 120 P CB -0.110 31.595 31.700 0.008 0.000 0.787 121 L N 0.077 121.308 121.223 0.014 0.000 2.109 121 L HA 0.011 4.327 4.340 -0.040 0.000 0.207 121 L C 2.965 179.845 176.870 0.016 0.000 1.086 121 L CA 1.450 56.301 54.840 0.018 0.000 0.760 121 L CB -1.776 40.295 42.059 0.020 0.000 0.910 121 L HN -0.065 nan 8.230 nan 0.000 0.437 122 R N 0.058 120.566 120.500 0.013 0.000 2.066 122 R HA -0.122 4.194 4.340 -0.040 0.000 0.232 122 R C 2.204 178.510 176.300 0.009 0.000 1.131 122 R CA 1.507 57.614 56.100 0.010 0.000 0.955 122 R CB -0.264 30.041 30.300 0.009 0.000 0.851 122 R HN 0.253 nan 8.270 nan 0.000 0.432 123 A N 0.487 123.312 122.820 0.008 0.000 2.019 123 A HA -0.053 4.243 4.320 -0.040 0.000 0.219 123 A C 2.255 179.843 177.584 0.007 0.000 1.164 123 A CA 1.555 53.596 52.037 0.007 0.000 0.644 123 A CB -0.647 18.357 19.000 0.005 0.000 0.805 123 A HN 0.567 nan 8.150 nan 0.000 0.449 124 A N -1.942 120.884 122.820 0.010 0.000 2.119 124 A HA 0.378 4.674 4.320 -0.040 0.000 0.216 124 A C 1.860 179.451 177.584 0.011 0.000 1.152 124 A CA 1.413 53.457 52.037 0.011 0.000 0.708 124 A CB -0.706 18.303 19.000 0.016 0.000 0.805 124 A HN 1.867 nan 8.150 nan 0.000 0.460 125 G N -3.021 105.786 108.800 0.011 0.000 2.144 125 G HA2 0.371 4.307 3.960 -0.040 0.000 0.218 125 G HA3 0.371 4.307 3.960 -0.040 0.000 0.218 125 G C 1.080 175.988 174.900 0.014 0.000 0.988 125 G CA 0.314 45.421 45.100 0.010 0.000 0.659 125 G HN 2.403 nan 8.290 nan 0.000 0.522 126 G N -1.669 107.142 108.800 0.017 0.000 2.423 126 G HA2 0.612 4.549 3.960 -0.040 0.000 0.684 126 G HA3 0.612 4.549 3.960 -0.040 0.000 0.684 126 G C -0.292 174.626 174.900 0.030 0.000 1.309 126 G CA 1.049 46.162 45.100 0.022 0.000 0.950 126 G HN 2.569 nan 8.290 nan 0.000 0.587 127 A N -1.208 121.635 122.820 0.038 0.000 2.415 127 A HA 0.925 5.221 4.320 -0.040 0.000 0.294 127 A C -0.309 177.315 177.584 0.066 0.000 1.019 127 A CA 0.553 52.622 52.037 0.053 0.000 0.603 127 A CB 0.484 19.512 19.000 0.047 0.000 1.382 127 A HN 2.159 nan 8.150 nan 0.000 0.483 128 S N -0.615 115.137 115.700 0.087 0.000 2.509 128 S HA 0.696 5.142 4.470 -0.040 0.000 0.297 128 S C -0.813 173.837 174.600 0.083 0.000 1.118 128 S CA -0.531 57.749 58.200 0.134 0.000 1.074 128 S CB 1.599 64.918 63.200 0.197 0.000 1.038 128 S HN 1.141 nan 8.310 nan 0.000 0.498 129 V N 3.707 123.677 119.914 0.093 0.000 2.409 129 V HA 0.457 4.553 4.120 -0.040 0.000 0.290 129 V C -0.803 175.321 176.094 0.051 0.000 1.017 129 V CA -0.453 61.828 62.300 -0.031 0.000 0.841 129 V CB 0.971 32.752 31.823 -0.070 0.000 1.003 129 V HN 0.783 nan 8.190 nan 0.000 0.426 130 I N 5.223 125.770 120.570 -0.039 0.000 2.355 130 I HA 0.481 4.627 4.170 -0.040 0.000 0.288 130 I C -0.915 175.190 176.117 -0.020 0.000 0.999 130 I CA -0.232 61.136 61.300 0.114 0.000 1.163 130 I CB 1.264 39.303 38.000 0.064 0.000 1.316 130 I HN 0.378 nan 8.210 nan 0.000 0.454 131 F N 6.367 126.397 119.950 0.135 0.000 2.415 131 F HA 0.426 4.931 4.527 -0.036 0.000 0.348 131 F C 0.232 176.093 175.800 0.102 0.000 1.119 131 F CA -0.779 57.295 58.000 0.123 0.000 1.069 131 F CB 1.037 40.115 39.000 0.131 0.000 1.124 131 F HN 0.182 nan 8.300 nan 0.000 0.472 132 I N 3.570 124.291 120.570 0.251 0.000 2.312 132 I HA 0.192 4.338 4.170 -0.040 0.000 0.291 132 I C 0.807 177.132 176.117 0.345 0.000 1.031 132 I CA -0.188 61.198 61.300 0.144 0.000 1.293 132 I CB 0.303 38.259 38.000 -0.074 0.000 1.403 132 I HN 0.761 nan 8.210 nan 0.000 0.484 133 T N 2.211 116.952 114.554 0.311 0.000 2.090 133 T HA 0.542 4.868 4.350 -0.040 0.000 0.179 133 T C 0.457 175.400 174.700 0.404 0.000 0.687 133 T CA -0.228 62.068 62.100 0.326 0.000 1.523 133 T CB 1.224 70.244 68.868 0.254 0.000 3.135 133 T HN 0.517 nan 8.240 nan 0.000 0.403 134 S N -1.204 114.695 115.700 0.332 0.000 2.645 134 S HA 0.388 4.834 4.470 -0.040 0.000 0.268 134 S C 0.962 175.801 174.600 0.398 0.000 1.110 134 S CA 0.279 58.700 58.200 0.368 0.000 0.823 134 S CB 0.835 64.203 63.200 0.280 0.000 1.091 134 S HN 1.123 nan 8.310 nan 0.000 0.466 135 S N 1.148 117.079 115.700 0.385 0.000 2.400 135 S HA -0.124 4.322 4.470 -0.040 0.000 0.232 135 S C 1.824 176.579 174.600 0.258 0.000 1.025 135 S CA 1.911 60.364 58.200 0.422 0.000 0.993 135 S CB -1.259 62.157 63.200 0.360 0.000 0.808 135 S HN 1.604 nan 8.310 nan 0.000 0.478 136 V N -0.489 119.517 119.914 0.154 0.000 3.444 136 V HA 0.388 4.484 4.120 -0.040 0.000 0.271 136 V C 2.065 178.127 176.094 -0.053 0.000 1.188 136 V CA 0.811 63.130 62.300 0.030 0.000 1.168 136 V CB -1.488 30.348 31.823 0.022 0.000 0.810 136 V HN 0.480 nan 8.190 nan 0.000 0.500 137 G N -0.109 108.684 108.800 -0.011 0.000 2.650 137 G HA2 -0.046 3.890 3.960 -0.040 0.000 0.214 137 G HA3 -0.046 3.890 3.960 -0.040 0.000 0.214 137 G C 1.492 176.187 174.900 -0.342 0.000 1.136 137 G CA 0.582 45.622 45.100 -0.100 0.000 0.789 137 G HN 0.483 nan 8.290 nan 0.000 0.536 138 K N -0.901 119.245 120.400 -0.422 0.000 2.485 138 K HA 0.283 4.579 4.320 -0.040 0.000 0.200 138 K C 0.485 176.940 176.600 -0.241 0.000 1.352 138 K CA 0.242 56.218 56.287 -0.518 0.000 0.953 138 K CB 0.542 32.497 32.500 -0.910 0.000 1.387 138 K HN 0.172 nan 8.250 nan 0.000 0.512 139 K N 2.059 122.380 120.400 -0.132 0.000 2.426 139 K HA 0.343 4.639 4.320 -0.040 0.000 0.254 139 K C -2.667 173.906 176.600 -0.046 0.000 0.936 139 K CA -2.217 54.024 56.287 -0.077 0.000 0.801 139 K CB 1.604 34.067 32.500 -0.062 0.000 1.139 139 K HN -0.135 nan 8.250 nan 0.000 0.424 140 P HA 0.077 nan 4.420 nan 0.000 0.269 140 P C -0.937 176.326 177.300 -0.063 0.000 1.215 140 P CA -0.197 62.870 63.100 -0.055 0.000 0.780 140 P CB 0.889 32.559 31.700 -0.051 0.000 0.898 141 L N 1.284 122.425 121.223 -0.137 0.000 2.410 141 L HA 0.384 4.700 4.340 -0.040 0.000 0.270 141 L C 1.513 178.195 176.870 -0.313 0.000 0.983 141 L CA -0.885 53.779 54.840 -0.294 0.000 0.822 141 L CB 1.913 43.620 42.059 -0.587 0.000 1.285 141 L HN 0.336 nan 8.230 nan 0.000 0.409 142 A N 2.610 125.305 122.820 -0.209 0.000 1.978 142 A HA -0.226 4.070 4.320 -0.040 0.000 0.220 142 A C 1.523 179.087 177.584 -0.034 0.000 1.170 142 A CA 1.847 53.844 52.037 -0.067 0.000 0.636 142 A CB -0.665 18.356 19.000 0.035 0.000 0.810 142 A HN 0.824 nan 8.150 nan 0.000 0.448 143 Y N -1.827 118.494 120.300 0.036 0.000 2.471 143 Y HA 0.359 4.888 4.550 -0.034 0.000 0.286 143 Y C 0.367 176.264 175.900 -0.004 0.000 1.188 143 Y CA 0.058 58.164 58.100 0.009 0.000 1.286 143 Y CB -1.114 37.344 38.460 -0.002 0.000 1.072 143 Y HN 0.302 nan 8.280 nan 0.000 0.517 144 N N 2.191 120.837 118.700 -0.090 0.000 2.660 144 N HA 0.167 4.883 4.740 -0.040 0.000 0.316 144 N C -2.223 173.293 175.510 0.009 0.000 1.774 144 N CA -1.241 51.810 53.050 0.003 0.000 0.946 144 N CB 0.638 39.141 38.487 0.025 0.000 1.322 144 N HN 0.147 nan 8.380 nan 0.000 0.492 145 P HA -0.051 nan 4.420 nan 0.000 0.237 145 P C 0.574 177.886 177.300 0.020 0.000 1.178 145 P CA 0.823 63.930 63.100 0.012 0.000 0.766 145 P CB 0.586 32.298 31.700 0.020 0.000 0.876 146 L N -3.068 118.167 121.223 0.020 0.000 2.600 146 L HA 0.158 4.474 4.340 -0.040 0.000 0.213 146 L C 2.654 179.472 176.870 -0.087 0.000 1.045 146 L CA 0.027 54.860 54.840 -0.011 0.000 0.863 146 L CB -0.754 41.314 42.059 0.014 0.000 1.189 146 L HN -0.207 nan 8.230 nan 0.000 0.484 147 Y N 1.356 121.559 120.300 -0.162 0.000 2.224 147 Y HA -0.173 4.354 4.550 -0.038 0.000 0.289 147 Y C 2.185 177.975 175.900 -0.184 0.000 1.146 147 Y CA 1.558 59.543 58.100 -0.193 0.000 1.182 147 Y CB -0.063 38.300 38.460 -0.162 0.000 0.983 147 Y HN 0.105 nan 8.280 nan 0.000 0.524 148 G N 0.452 109.216 108.800 -0.061 0.000 2.524 148 G HA2 -0.228 3.708 3.960 -0.040 0.000 0.215 148 G HA3 -0.228 3.708 3.960 -0.040 0.000 0.215 148 G C -0.596 174.199 174.900 -0.175 0.000 1.239 148 G CA 1.077 46.101 45.100 -0.126 0.000 0.798 148 G HN 0.313 nan 8.290 nan 0.000 0.557 149 P HA -0.190 nan 4.420 nan 0.000 0.218 149 P C 2.121 179.323 177.300 -0.163 0.000 1.154 149 P CA 2.415 65.474 63.100 -0.068 0.000 0.872 149 P CB -0.154 31.582 31.700 0.059 0.000 0.790 150 A N -1.101 121.442 122.820 -0.462 0.000 1.968 150 A HA -0.156 4.140 4.320 -0.040 0.000 0.217 150 A C 2.174 179.570 177.584 -0.312 0.000 1.169 150 A CA 1.232 52.915 52.037 -0.590 0.000 0.638 150 A CB -0.641 17.807 19.000 -0.920 0.000 0.812 150 A HN 0.009 nan 8.150 nan 0.000 0.446 151 R N -0.377 119.922 120.500 -0.335 0.000 2.093 151 R HA 0.097 4.413 4.340 -0.040 0.000 0.224 151 R C 2.413 178.633 176.300 -0.133 0.000 1.101 151 R CA 1.223 57.176 56.100 -0.245 0.000 0.979 151 R CB -1.216 28.882 30.300 -0.337 0.000 0.877 151 R HN 0.488 nan 8.270 nan 0.000 0.441 152 A N 1.591 124.328 122.820 -0.138 0.000 1.908 152 A HA -0.150 4.146 4.320 -0.040 0.000 0.218 152 A C 2.402 179.943 177.584 -0.071 0.000 1.181 152 A CA 2.082 54.056 52.037 -0.105 0.000 0.627 152 A CB -0.676 18.269 19.000 -0.090 0.000 0.818 152 A HN 0.331 nan 8.150 nan 0.000 0.445 153 A N -1.136 121.664 122.820 -0.033 0.000 1.908 153 A HA -0.138 4.158 4.320 -0.040 0.000 0.218 153 A C 2.303 179.859 177.584 -0.047 0.000 1.181 153 A CA 2.434 54.470 52.037 -0.001 0.000 0.627 153 A CB -1.312 17.740 19.000 0.086 0.000 0.818 153 A HN 0.450 nan 8.150 nan 0.000 0.445 154 T N -0.633 113.883 114.554 -0.063 0.000 2.904 154 T HA -0.046 4.280 4.350 -0.040 0.000 0.267 154 T C 1.819 176.424 174.700 -0.158 0.000 1.059 154 T CA 1.251 63.276 62.100 -0.125 0.000 1.137 154 T CB -0.247 68.576 68.868 -0.074 0.000 0.879 154 T HN 0.156 nan 8.240 nan 0.000 0.467 155 V N 1.739 121.610 119.914 -0.071 0.000 2.358 155 V HA -0.137 3.959 4.120 -0.040 0.000 0.246 155 V C 2.867 178.911 176.094 -0.084 0.000 1.047 155 V CA 1.642 63.924 62.300 -0.029 0.000 1.035 155 V CB -1.077 30.738 31.823 -0.013 0.000 0.658 155 V HN 0.513 nan 8.190 nan 0.000 0.452 156 A N -0.282 122.482 122.820 -0.093 0.000 2.019 156 A HA -0.181 4.115 4.320 -0.040 0.000 0.219 156 A C 2.143 179.668 177.584 -0.099 0.000 1.164 156 A CA 1.977 53.962 52.037 -0.087 0.000 0.644 156 A CB -0.469 18.490 19.000 -0.068 0.000 0.805 156 A HN 0.503 nan 8.150 nan 0.000 0.449 157 L N -0.473 120.667 121.223 -0.139 0.000 2.072 157 L HA -0.059 4.257 4.340 -0.040 0.000 0.205 157 L C 2.306 179.063 176.870 -0.188 0.000 1.079 157 L CA 1.713 56.455 54.840 -0.163 0.000 0.752 157 L CB -0.447 41.476 42.059 -0.227 0.000 0.906 157 L HN 0.105 nan 8.230 nan 0.000 0.436 158 V N 0.274 120.037 119.914 -0.253 0.000 2.287 158 V HA -0.308 3.788 4.120 -0.040 0.000 0.248 158 V C 2.509 178.543 176.094 -0.101 0.000 1.053 158 V CA 2.336 64.520 62.300 -0.193 0.000 1.027 158 V CB -0.663 31.078 31.823 -0.135 0.000 0.646 158 V HN 0.551 nan 8.190 nan 0.000 0.447 159 E N -0.524 119.626 120.200 -0.085 0.000 2.152 159 E HA -0.151 4.176 4.350 -0.040 0.000 0.192 159 E C 2.335 178.900 176.600 -0.059 0.000 0.983 159 E CA 1.289 57.650 56.400 -0.064 0.000 0.818 159 E CB -0.166 29.499 29.700 -0.057 0.000 0.758 159 E HN 0.538 nan 8.360 nan 0.000 0.467 160 S N 0.449 116.112 115.700 -0.063 0.000 2.371 160 S HA 0.005 4.451 4.470 -0.040 0.000 0.221 160 S C 2.133 176.707 174.600 -0.044 0.000 1.036 160 S CA 0.800 58.970 58.200 -0.049 0.000 0.965 160 S CB -0.056 63.116 63.200 -0.047 0.000 0.845 160 S HN 0.282 nan 8.310 nan 0.000 0.475 161 A N 1.417 124.207 122.820 -0.050 0.000 1.933 161 A HA 0.205 4.501 4.320 -0.040 0.000 0.218 161 A C 2.369 179.936 177.584 -0.029 0.000 1.175 161 A CA 1.775 53.792 52.037 -0.033 0.000 0.628 161 A CB -1.242 17.743 19.000 -0.026 0.000 0.814 161 A HN 0.782 nan 8.150 nan 0.000 0.444 162 A N -0.423 122.371 122.820 -0.044 0.000 2.067 162 A HA -0.079 4.217 4.320 -0.040 0.000 0.219 162 A C 1.884 179.443 177.584 -0.040 0.000 1.158 162 A CA 1.537 53.542 52.037 -0.053 0.000 0.661 162 A CB -0.266 18.682 19.000 -0.086 0.000 0.801 162 A HN 0.326 nan 8.150 nan 0.000 0.452 163 K N 0.041 120.421 120.400 -0.033 0.000 2.209 163 K HA -0.109 4.187 4.320 -0.040 0.000 0.204 163 K C 1.933 178.522 176.600 -0.018 0.000 1.048 163 K CA 1.897 58.170 56.287 -0.024 0.000 0.940 163 K CB -0.803 31.684 32.500 -0.022 0.000 0.729 163 K HN 0.770 nan 8.250 nan 0.000 0.451 164 T N -2.455 112.089 114.554 -0.017 0.000 3.071 164 T HA 0.163 4.489 4.350 -0.040 0.000 0.239 164 T C 2.120 176.814 174.700 -0.010 0.000 0.997 164 T CA -0.208 61.885 62.100 -0.011 0.000 1.134 164 T CB -0.376 68.486 68.868 -0.009 0.000 0.928 164 T HN -0.014 nan 8.240 nan 0.000 0.453 165 L N 1.833 123.050 121.223 -0.010 0.000 2.131 165 L HA -0.035 4.281 4.340 -0.040 0.000 0.210 165 L C 2.985 179.848 176.870 -0.012 0.000 1.092 165 L CA 1.215 56.052 54.840 -0.006 0.000 0.759 165 L CB -0.788 41.272 42.059 0.002 0.000 0.903 165 L HN 0.310 nan 8.230 nan 0.000 0.435 166 S N -0.255 115.431 115.700 -0.023 0.000 2.402 166 S HA -0.236 4.211 4.470 -0.040 0.000 0.233 166 S C 2.032 176.626 174.600 -0.010 0.000 1.030 166 S CA 1.263 59.448 58.200 -0.025 0.000 1.003 166 S CB -0.311 62.871 63.200 -0.030 0.000 0.813 166 S HN 0.280 nan 8.310 nan 0.000 0.477 167 R N 1.879 122.375 120.500 -0.007 0.000 2.152 167 R HA -0.020 4.296 4.340 -0.040 0.000 0.232 167 R C 0.926 177.227 176.300 0.001 0.000 1.117 167 R CA 1.227 57.326 56.100 -0.002 0.000 0.981 167 R CB -0.516 29.783 30.300 -0.002 0.000 0.870 167 R HN 0.292 nan 8.270 nan 0.000 0.451 168 D N -1.392 119.009 120.400 0.001 0.000 2.340 168 D HA 0.140 4.756 4.640 -0.040 0.000 0.220 168 D C 0.704 177.008 176.300 0.006 0.000 1.039 168 D CA 0.975 54.978 54.000 0.004 0.000 0.866 168 D CB 0.479 41.282 40.800 0.005 0.000 0.913 168 D HN 0.420 nan 8.370 nan 0.000 0.523 169 G N 1.368 110.171 108.800 0.005 0.000 2.141 169 G HA2 -0.275 3.661 3.960 -0.040 0.000 0.242 169 G HA3 -0.275 3.661 3.960 -0.040 0.000 0.242 169 G C 0.268 175.174 174.900 0.010 0.000 0.982 169 G CA -0.325 44.780 45.100 0.009 0.000 0.662 169 G HN 0.356 nan 8.290 nan 0.000 0.527 170 I N 1.723 122.294 120.570 0.003 0.000 2.291 170 I HA 0.357 4.503 4.170 -0.040 0.000 0.290 170 I C 0.562 176.663 176.117 -0.026 0.000 1.050 170 I CA -0.530 60.773 61.300 0.004 0.000 1.245 170 I CB 0.807 38.815 38.000 0.013 0.000 1.405 170 I HN -0.028 nan 8.210 nan 0.000 0.478 171 L N 7.286 128.485 121.223 -0.039 0.000 2.255 171 L HA 0.403 4.719 4.340 -0.040 0.000 0.289 171 L C -0.599 176.074 176.870 -0.328 0.000 1.046 171 L CA -0.731 54.004 54.840 -0.176 0.000 0.816 171 L CB 0.632 42.646 42.059 -0.076 0.000 1.197 171 L HN 0.369 nan 8.230 nan 0.000 0.427 172 L N 4.499 125.488 121.223 -0.390 0.000 2.325 172 L HA 0.531 4.847 4.340 -0.040 0.000 0.279 172 L C -0.454 176.114 176.870 -0.503 0.000 1.054 172 L CA -0.109 54.598 54.840 -0.222 0.000 0.804 172 L CB 0.887 42.959 42.059 0.023 0.000 1.200 172 L HN 0.261 nan 8.230 nan 0.000 0.436 173 Y N 0.416 120.869 120.300 0.255 0.000 2.615 173 Y HA 0.815 5.339 4.550 -0.044 0.000 0.341 173 Y C -0.187 175.878 175.900 0.276 0.000 1.089 173 Y CA -1.295 56.942 58.100 0.229 0.000 1.049 173 Y CB 1.926 40.576 38.460 0.318 0.000 1.296 173 Y HN 0.562 nan 8.280 nan 0.000 0.470 174 A N 1.819 124.843 122.820 0.341 0.000 2.356 174 A HA 0.818 5.114 4.320 -0.040 0.000 0.310 174 A C -1.779 175.858 177.584 0.088 0.000 1.075 174 A CA -0.581 51.606 52.037 0.251 0.000 0.746 174 A CB 0.645 19.797 19.000 0.255 0.000 1.221 174 A HN 0.464 nan 8.150 nan 0.000 0.443 175 I N 1.837 122.428 120.570 0.035 0.000 2.404 175 I HA 0.546 4.692 4.170 -0.040 0.000 0.293 175 I C 0.760 176.744 176.117 -0.223 0.000 0.992 175 I CA -1.349 59.877 61.300 -0.123 0.000 1.149 175 I CB 1.335 39.260 38.000 -0.125 0.000 1.315 175 I HN 0.712 nan 8.210 nan 0.000 0.446 176 G N 7.703 116.213 108.800 -0.483 0.000 2.955 176 G HA2 0.610 4.546 3.960 -0.040 0.000 0.336 176 G HA3 0.610 4.546 3.960 -0.040 0.000 0.336 176 G C -2.737 172.236 174.900 0.122 0.000 1.264 176 G CA -1.033 44.003 45.100 -0.107 0.000 1.096 176 G HN 0.327 nan 8.290 nan 0.000 0.486 177 P HA 0.322 nan 4.420 nan 0.000 0.276 177 P C -0.841 176.683 177.300 0.373 0.000 1.261 177 P CA -0.638 62.657 63.100 0.325 0.000 0.800 177 P CB 2.077 33.938 31.700 0.267 0.000 1.066 178 N N -0.302 118.588 118.700 0.317 0.000 2.745 178 N HA 0.234 4.950 4.740 -0.040 0.000 0.256 178 N C -0.772 174.645 175.510 -0.155 0.000 1.268 178 N CA -0.643 52.436 53.050 0.048 0.000 0.887 178 N CB 0.295 38.738 38.487 -0.072 0.000 1.575 178 N HN 0.370 nan 8.380 nan 0.000 0.496 179 F N 0.111 119.723 119.950 -0.564 0.000 3.048 179 F HA -0.260 4.241 4.527 -0.042 0.000 0.269 179 F C -0.164 175.399 175.800 -0.396 0.000 0.960 179 F CA 0.425 57.777 58.000 -1.079 0.000 0.909 179 F CB -1.358 37.327 39.000 -0.525 0.000 0.837 179 F HN 0.346 nan 8.300 nan 0.000 0.768 180 F N 2.066 121.934 119.950 -0.138 0.000 2.411 180 F HA 0.338 4.842 4.527 -0.039 0.000 0.352 180 F C 0.491 176.414 175.800 0.204 0.000 1.123 180 F CA -1.020 57.083 58.000 0.171 0.000 1.044 180 F CB 0.537 39.730 39.000 0.321 0.000 1.135 180 F HN 0.057 nan 8.300 nan 0.000 0.461 181 N N 5.373 123.946 118.700 -0.211 0.000 2.429 181 N HA -0.001 4.715 4.740 -0.040 0.000 0.271 181 N C -1.495 173.566 175.510 -0.748 0.000 1.272 181 N CA 0.235 53.111 53.050 -0.290 0.000 0.921 181 N CB 0.023 38.406 38.487 -0.175 0.000 1.128 181 N HN 0.896 nan 8.380 nan 0.000 0.481 182 N N 3.134 121.553 118.700 -0.468 0.000 2.405 182 N HA 0.327 5.043 4.740 -0.040 0.000 0.274 182 N C -2.458 172.964 175.510 -0.146 0.000 1.170 182 N CA -1.241 51.549 53.050 -0.432 0.000 0.848 182 N CB 1.969 40.161 38.487 -0.492 0.000 1.629 182 N HN 0.117 nan 8.380 nan 0.000 0.481 183 P HA -0.237 nan 4.420 nan 0.000 0.217 183 P C 0.570 177.791 177.300 -0.131 0.000 1.148 183 P CA 1.623 64.657 63.100 -0.109 0.000 0.834 183 P CB 0.156 31.778 31.700 -0.131 0.000 0.783 184 T N -1.462 112.975 114.554 -0.195 0.000 2.818 184 T HA -0.026 4.300 4.350 -0.040 0.000 0.246 184 T C 1.716 176.139 174.700 -0.461 0.000 1.036 184 T CA 1.242 63.089 62.100 -0.422 0.000 1.160 184 T CB -0.678 67.720 68.868 -0.784 0.000 0.869 184 T HN 0.054 nan 8.240 nan 0.000 0.419 185 Y N -0.813 119.450 120.300 -0.062 0.000 2.503 185 Y HA 0.422 4.949 4.550 -0.037 0.000 0.277 185 Y C 0.620 176.192 175.900 -0.548 0.000 1.102 185 Y CA -0.673 57.262 58.100 -0.275 0.000 1.261 185 Y CB 0.256 38.597 38.460 -0.198 0.000 1.096 185 Y HN 0.126 nan 8.280 nan 0.000 0.546 186 F N 1.456 121.499 119.950 0.155 0.000 2.576 186 F HA 0.371 4.874 4.527 -0.041 0.000 0.365 186 F C -2.548 173.272 175.800 0.034 0.000 1.506 186 F CA -2.938 55.132 58.000 0.117 0.000 1.113 186 F CB 0.437 39.521 39.000 0.140 0.000 1.293 186 F HN -0.195 nan 8.300 nan 0.000 0.540 187 P HA 0.024 nan 4.420 nan 0.000 0.269 187 P C 0.896 178.265 177.300 0.114 0.000 1.215 187 P CA 0.226 63.357 63.100 0.052 0.000 0.780 187 P CB 1.380 33.082 31.700 0.003 0.000 0.898 188 T N 1.147 115.748 114.554 0.079 0.000 2.822 188 T HA -0.147 4.179 4.350 -0.040 0.000 0.270 188 T C 1.877 176.664 174.700 0.144 0.000 1.064 188 T CA 2.328 64.502 62.100 0.124 0.000 1.131 188 T CB -0.652 68.256 68.868 0.067 0.000 0.858 188 T HN 0.649 nan 8.240 nan 0.000 0.483 189 S N 1.600 117.353 115.700 0.088 0.000 2.382 189 S HA -0.141 4.305 4.470 -0.040 0.000 0.228 189 S C 1.641 176.286 174.600 0.075 0.000 1.027 189 S CA 1.102 59.340 58.200 0.063 0.000 0.991 189 S CB -0.339 62.878 63.200 0.028 0.000 0.823 189 S HN 0.368 nan 8.310 nan 0.000 0.469 190 D N 0.163 120.624 120.400 0.102 0.000 2.149 190 D HA 0.015 4.631 4.640 -0.040 0.000 0.201 190 D C 1.352 177.744 176.300 0.154 0.000 0.972 190 D CA 0.650 54.711 54.000 0.102 0.000 0.835 190 D CB -0.409 40.454 40.800 0.105 0.000 0.966 190 D HN 0.533 nan 8.370 nan 0.000 0.476 191 W N 1.912 123.256 121.300 0.072 0.000 2.388 191 W HA -0.050 4.585 4.660 -0.041 0.000 0.294 191 W C 2.069 178.611 176.519 0.038 0.000 1.212 191 W CA 1.008 58.396 57.345 0.072 0.000 1.271 191 W CB -0.005 29.499 29.460 0.074 0.000 1.126 191 W HN 0.021 nan 8.180 nan 0.000 0.535 192 E N -1.240 119.048 120.200 0.147 0.000 2.285 192 E HA -0.114 4.212 4.350 -0.040 0.000 0.194 192 E C 1.302 177.876 176.600 -0.045 0.000 0.997 192 E CA 1.028 57.452 56.400 0.039 0.000 0.845 192 E CB -0.204 29.544 29.700 0.081 0.000 0.782 192 E HN 0.468 nan 8.360 nan 0.000 0.491 193 N N -0.016 118.662 118.700 -0.036 0.000 2.294 193 N HA -0.011 4.705 4.740 -0.040 0.000 0.186 193 N C 0.176 175.642 175.510 -0.073 0.000 1.107 193 N CA -0.144 52.877 53.050 -0.049 0.000 0.884 193 N CB 0.514 38.989 38.487 -0.020 0.000 1.030 193 N HN -0.115 nan 8.380 nan 0.000 0.482 194 N N 1.811 120.454 118.700 -0.095 0.000 2.801 194 N HA 0.188 4.904 4.740 -0.040 0.000 0.235 194 N C -1.994 173.416 175.510 -0.166 0.000 1.069 194 N CA -2.261 50.730 53.050 -0.099 0.000 0.946 194 N CB 0.955 39.410 38.487 -0.054 0.000 1.212 194 N HN 0.011 nan 8.380 nan 0.000 0.509 195 P HA -0.110 nan 4.420 nan 0.000 0.221 195 P C 1.039 178.248 177.300 -0.152 0.000 1.145 195 P CA 1.220 64.207 63.100 -0.188 0.000 0.795 195 P CB 0.285 31.904 31.700 -0.136 0.000 0.775 196 E N 0.378 120.518 120.200 -0.100 0.000 2.106 196 E HA -0.172 4.154 4.350 -0.040 0.000 0.192 196 E C 1.912 178.486 176.600 -0.043 0.000 0.984 196 E CA 1.329 57.692 56.400 -0.061 0.000 0.806 196 E CB -1.473 28.202 29.700 -0.041 0.000 0.750 196 E HN 0.204 nan 8.360 nan 0.000 0.458 197 L N 0.682 121.879 121.223 -0.043 0.000 2.056 197 L HA -0.048 4.268 4.340 -0.040 0.000 0.207 197 L C 2.378 179.246 176.870 -0.003 0.000 1.078 197 L CA 2.182 57.053 54.840 0.053 0.000 0.749 197 L CB -0.372 41.759 42.059 0.120 0.000 0.901 197 L HN 0.249 nan 8.230 nan 0.000 0.433 198 R N -0.171 120.184 120.500 -0.241 0.000 2.115 198 R HA -0.102 4.214 4.340 -0.040 0.000 0.230 198 R C 2.263 178.499 176.300 -0.106 0.000 1.111 198 R CA 1.355 57.266 56.100 -0.316 0.000 0.976 198 R CB -0.697 29.157 30.300 -0.744 0.000 0.870 198 R HN 0.660 nan 8.270 nan 0.000 0.445 199 E N 1.308 121.450 120.200 -0.097 0.000 2.107 199 E HA -0.145 4.181 4.350 -0.040 0.000 0.191 199 E C 2.263 178.841 176.600 -0.036 0.000 0.982 199 E CA 1.399 57.766 56.400 -0.055 0.000 0.809 199 E CB -0.773 28.898 29.700 -0.049 0.000 0.756 199 E HN 0.567 nan 8.360 nan 0.000 0.459 200 R N 0.379 120.861 120.500 -0.029 0.000 2.081 200 R HA 0.047 4.363 4.340 -0.040 0.000 0.235 200 R C 2.769 178.976 176.300 -0.155 0.000 1.131 200 R CA 1.597 57.673 56.100 -0.040 0.000 0.960 200 R CB -1.478 28.838 30.300 0.026 0.000 0.856 200 R HN 0.426 nan 8.270 nan 0.000 0.436 201 V N 1.585 121.407 119.914 -0.154 0.000 2.358 201 V HA -0.226 3.870 4.120 -0.040 0.000 0.246 201 V C 2.370 178.381 176.094 -0.138 0.000 1.047 201 V CA 2.145 64.284 62.300 -0.267 0.000 1.035 201 V CB -0.359 31.445 31.823 -0.032 0.000 0.658 201 V HN 0.694 nan 8.190 nan 0.000 0.452 202 D N -0.001 120.378 120.400 -0.036 0.000 2.104 202 D HA -0.226 4.391 4.640 -0.040 0.000 0.194 202 D C 2.360 178.641 176.300 -0.031 0.000 0.994 202 D CA 1.664 55.657 54.000 -0.013 0.000 0.830 202 D CB -0.139 40.662 40.800 0.002 0.000 0.959 202 D HN 0.251 nan 8.370 nan 0.000 0.452 203 R N -0.436 120.041 120.500 -0.039 0.000 2.057 203 R HA -0.067 4.249 4.340 -0.040 0.000 0.229 203 R C 1.006 177.299 176.300 -0.010 0.000 1.136 203 R CA 1.608 57.697 56.100 -0.017 0.000 0.952 203 R CB 0.053 30.350 30.300 -0.004 0.000 0.848 203 R HN 0.176 nan 8.270 nan 0.000 0.430 204 D N -0.524 119.844 120.400 -0.054 0.000 2.346 204 D HA 0.052 4.668 4.640 -0.040 0.000 0.206 204 D C -0.159 176.139 176.300 -0.004 0.000 1.001 204 D CA 0.345 54.348 54.000 0.005 0.000 0.871 204 D CB 0.696 41.489 40.800 -0.012 0.000 0.943 204 D HN -0.030 nan 8.370 nan 0.000 0.518 205 V N 2.511 122.332 119.914 -0.155 0.000 2.333 205 V HA 0.134 4.230 4.120 -0.040 0.000 0.274 205 V C -1.472 174.599 176.094 -0.038 0.000 1.028 205 V CA -1.292 60.938 62.300 -0.117 0.000 0.851 205 V CB 1.925 33.565 31.823 -0.306 0.000 1.000 205 V HN -0.159 nan 8.190 nan 0.000 0.456 206 P HA -0.174 nan 4.420 nan 0.000 0.216 206 P C 1.864 179.151 177.300 -0.021 0.000 1.157 206 P CA 1.262 64.365 63.100 0.004 0.000 0.880 206 P CB 0.259 31.970 31.700 0.018 0.000 0.791 207 L N -2.156 119.045 121.223 -0.036 0.000 2.265 207 L HA -0.091 4.225 4.340 -0.040 0.000 0.215 207 L C 1.368 178.206 176.870 -0.055 0.000 1.117 207 L CA 1.628 56.435 54.840 -0.055 0.000 0.782 207 L CB -1.242 40.767 42.059 -0.083 0.000 0.914 207 L HN 0.252 nan 8.230 nan 0.000 0.441 208 G N 0.995 109.761 108.800 -0.056 0.000 2.160 208 G HA2 -0.309 3.627 3.960 -0.040 0.000 0.251 208 G HA3 -0.309 3.627 3.960 -0.040 0.000 0.251 208 G C 0.241 175.118 174.900 -0.037 0.000 1.008 208 G CA 0.681 45.759 45.100 -0.037 0.000 0.724 208 G HN 0.611 nan 8.290 nan 0.000 0.514 209 R N -2.588 117.852 120.500 -0.100 0.000 2.741 209 R HA 0.691 5.007 4.340 -0.040 0.000 0.276 209 R C -1.036 175.124 176.300 -0.234 0.000 1.028 209 R CA -1.328 54.656 56.100 -0.194 0.000 0.865 209 R CB 0.262 30.431 30.300 -0.217 0.000 1.268 209 R HN 0.142 nan 8.270 nan 0.000 0.475 210 L N 1.192 122.182 121.223 -0.387 0.000 2.452 210 L HA 0.415 4.731 4.340 -0.040 0.000 0.267 210 L C 1.067 177.871 176.870 -0.110 0.000 1.188 210 L CA 0.766 55.461 54.840 -0.242 0.000 0.821 210 L CB 0.896 42.755 42.059 -0.332 0.000 1.102 210 L HN 0.862 nan 8.230 nan 0.000 0.470 211 G N 2.286 111.123 108.800 0.062 0.000 2.483 211 G HA2 0.353 4.289 3.960 -0.040 0.000 0.248 211 G HA3 0.353 4.289 3.960 -0.040 0.000 0.248 211 G C 0.016 175.104 174.900 0.313 0.000 1.248 211 G CA -0.627 44.557 45.100 0.141 0.000 0.838 211 G HN 0.550 nan 8.290 nan 0.000 0.566 212 R N 2.227 122.873 120.500 0.244 0.000 2.528 212 R HA 0.192 4.508 4.340 -0.040 0.000 0.271 212 R C -1.738 174.782 176.300 0.366 0.000 1.056 212 R CA -1.529 54.698 56.100 0.212 0.000 1.117 212 R CB 1.072 31.424 30.300 0.087 0.000 1.085 212 R HN 0.254 nan 8.270 nan 0.000 0.530 213 P HA -0.211 nan 4.420 nan 0.000 0.215 213 P C 0.434 177.831 177.300 0.163 0.000 1.153 213 P CA 1.641 64.913 63.100 0.287 0.000 0.853 213 P CB 0.089 31.857 31.700 0.113 0.000 0.788 214 D N -0.649 119.811 120.400 0.100 0.000 2.218 214 D HA -0.186 4.430 4.640 -0.040 0.000 0.204 214 D C 1.570 177.902 176.300 0.052 0.000 0.976 214 D CA 1.060 55.091 54.000 0.051 0.000 0.853 214 D CB -0.804 40.014 40.800 0.030 0.000 0.939 214 D HN 0.232 nan 8.370 nan 0.000 0.481 215 E N -0.614 119.654 120.200 0.113 0.000 2.047 215 E HA -0.174 4.152 4.350 -0.040 0.000 0.191 215 E C 1.915 178.596 176.600 0.135 0.000 0.987 215 E CA 1.065 57.560 56.400 0.158 0.000 0.799 215 E CB -0.183 29.662 29.700 0.241 0.000 0.752 215 E HN 0.276 nan 8.360 nan 0.000 0.449 216 M N 0.788 120.362 119.600 -0.044 0.000 2.086 216 M HA -0.065 4.391 4.480 -0.040 0.000 0.261 216 M C 2.120 178.233 176.300 -0.312 0.000 1.067 216 M CA 2.120 57.045 55.300 -0.624 0.000 1.116 216 M CB -0.825 31.184 32.600 -0.986 0.000 1.348 216 M HN 0.091 nan 8.290 nan 0.000 0.407 217 G N -0.754 107.954 108.800 -0.152 0.000 2.469 217 G HA2 -0.172 3.764 3.960 -0.040 0.000 0.220 217 G HA3 -0.172 3.764 3.960 -0.040 0.000 0.220 217 G C 1.548 176.400 174.900 -0.082 0.000 1.136 217 G CA 1.230 46.267 45.100 -0.105 0.000 0.759 217 G HN 0.717 nan 8.290 nan 0.000 0.562 218 A N 0.255 123.045 122.820 -0.051 0.000 1.930 218 A HA 0.135 4.431 4.320 -0.040 0.000 0.217 218 A C 2.321 179.884 177.584 -0.035 0.000 1.175 218 A CA 1.614 53.633 52.037 -0.031 0.000 0.627 218 A CB -0.374 18.609 19.000 -0.028 0.000 0.815 218 A HN 0.459 nan 8.150 nan 0.000 0.443 219 L N -0.167 121.012 121.223 -0.072 0.000 2.017 219 L HA -0.112 4.204 4.340 -0.040 0.000 0.208 219 L C 2.140 178.954 176.870 -0.093 0.000 1.073 219 L CA 1.865 56.649 54.840 -0.094 0.000 0.745 219 L CB -0.689 41.290 42.059 -0.134 0.000 0.894 219 L HN 0.333 nan 8.230 nan 0.000 0.432 220 I N -0.294 120.184 120.570 -0.152 0.000 2.163 220 I HA -0.325 3.821 4.170 -0.040 0.000 0.243 220 I C 2.499 178.543 176.117 -0.122 0.000 1.085 220 I CA 2.040 63.243 61.300 -0.162 0.000 1.347 220 I CB -0.741 37.147 38.000 -0.186 0.000 1.044 220 I HN 0.497 nan 8.210 nan 0.000 0.408 221 T N -1.202 113.308 114.554 -0.073 0.000 2.788 221 T HA -0.240 4.087 4.350 -0.040 0.000 0.268 221 T C 1.862 176.573 174.700 0.020 0.000 1.044 221 T CA 1.188 63.268 62.100 -0.033 0.000 1.139 221 T CB -0.992 67.886 68.868 0.016 0.000 0.867 221 T HN 0.280 nan 8.240 nan 0.000 0.454 222 F N 2.349 122.229 119.950 -0.115 0.000 2.069 222 F HA 0.016 4.517 4.527 -0.043 0.000 0.298 222 F C 2.013 177.722 175.800 -0.152 0.000 1.113 222 F CA 0.964 58.891 58.000 -0.122 0.000 1.214 222 F CB -0.639 38.265 39.000 -0.160 0.000 0.978 222 F HN 0.061 nan 8.300 nan 0.000 0.474 223 L N 0.040 121.074 121.223 -0.315 0.000 1.994 223 L HA -0.213 4.103 4.340 -0.040 0.000 0.208 223 L C 2.810 179.486 176.870 -0.323 0.000 1.071 223 L CA 1.345 55.860 54.840 -0.542 0.000 0.745 223 L CB -1.310 40.382 42.059 -0.612 0.000 0.892 223 L HN 0.268 nan 8.230 nan 0.000 0.431 224 A N 0.002 122.718 122.820 -0.174 0.000 2.024 224 A HA -0.230 4.066 4.320 -0.040 0.000 0.220 224 A C 2.478 180.066 177.584 0.008 0.000 1.164 224 A CA 1.893 53.903 52.037 -0.046 0.000 0.643 224 A CB -0.655 18.309 19.000 -0.059 0.000 0.806 224 A HN 0.569 nan 8.150 nan 0.000 0.451 225 S N -1.224 114.437 115.700 -0.065 0.000 2.447 225 S HA -0.149 4.297 4.470 -0.040 0.000 0.233 225 S C 1.179 175.729 174.600 -0.082 0.000 1.006 225 S CA 0.998 59.171 58.200 -0.044 0.000 0.957 225 S CB -0.385 62.778 63.200 -0.062 0.000 0.773 225 S HN 0.621 nan 8.310 nan 0.000 0.507 226 R N -0.653 119.758 120.500 -0.148 0.000 3.994 226 R HA -0.184 4.132 4.340 -0.040 0.000 0.403 226 R C 1.218 177.443 176.300 -0.125 0.000 1.126 226 R CA 1.100 57.144 56.100 -0.093 0.000 1.143 226 R CB -1.790 28.505 30.300 -0.007 0.000 1.695 226 R HN 0.454 nan 8.270 nan 0.000 0.555 227 R N 0.514 120.891 120.500 -0.205 0.000 2.193 227 R HA -0.020 4.296 4.340 -0.040 0.000 0.229 227 R C 1.240 177.484 176.300 -0.094 0.000 1.110 227 R CA 1.608 57.633 56.100 -0.125 0.000 0.988 227 R CB 0.219 30.471 30.300 -0.080 0.000 0.871 227 R HN 0.318 nan 8.270 nan 0.000 0.458 228 A N -0.659 122.044 122.820 -0.196 0.000 2.956 228 A HA 0.519 4.815 4.320 -0.040 0.000 0.294 228 A C 1.077 178.676 177.584 0.025 0.000 0.993 228 A CA 0.052 52.070 52.037 -0.031 0.000 1.032 228 A CB 0.331 19.394 19.000 0.106 0.000 1.129 228 A HN 0.210 nan 8.150 nan 0.000 0.505 229 A N 1.351 124.190 122.820 0.033 0.000 2.009 229 A HA -0.110 4.186 4.320 -0.040 0.000 0.222 229 A C -0.103 177.560 177.584 0.132 0.000 1.175 229 A CA 2.277 54.375 52.037 0.102 0.000 0.651 229 A CB -1.299 17.739 19.000 0.064 0.000 0.815 229 A HN 0.471 nan 8.150 nan 0.000 0.459 230 P HA -0.120 nan 4.420 nan 0.000 0.223 230 P C 1.086 178.479 177.300 0.156 0.000 1.144 230 P CA 1.024 64.190 63.100 0.111 0.000 0.783 230 P CB -0.232 31.523 31.700 0.092 0.000 0.771 231 I N -4.688 116.027 120.570 0.242 0.000 3.749 231 I HA 0.114 4.260 4.170 -0.040 0.000 0.314 231 I C 0.638 177.011 176.117 0.426 0.000 1.278 231 I CA -0.358 61.148 61.300 0.344 0.000 1.158 231 I CB -0.520 37.774 38.000 0.491 0.000 1.018 231 I HN -0.284 nan 8.210 nan 0.000 0.435 232 V N 2.954 123.034 119.914 0.278 0.000 2.872 232 V HA 0.349 4.445 4.120 -0.040 0.000 0.307 232 V C 1.475 177.535 176.094 -0.056 0.000 1.072 232 V CA 1.345 63.654 62.300 0.015 0.000 1.148 232 V CB 0.513 32.278 31.823 -0.096 0.000 0.954 232 V HN 0.845 nan 8.190 nan 0.000 0.490 233 G N 3.730 112.408 108.800 -0.203 0.000 2.143 233 G HA2 -0.219 3.718 3.960 -0.040 0.000 0.249 233 G HA3 -0.219 3.718 3.960 -0.040 0.000 0.249 233 G C 0.008 174.860 174.900 -0.080 0.000 0.981 233 G CA 0.652 45.681 45.100 -0.119 0.000 0.665 233 G HN 1.459 nan 8.290 nan 0.000 0.528 234 Q N -1.246 118.487 119.800 -0.112 0.000 2.495 234 Q HA 0.809 5.125 4.340 -0.040 0.000 0.283 234 Q C -0.669 175.150 176.000 -0.300 0.000 1.097 234 Q CA -1.408 54.277 55.803 -0.197 0.000 0.836 234 Q CB 1.586 30.169 28.738 -0.257 0.000 1.426 234 Q HN 0.531 nan 8.270 nan 0.000 0.459 235 F N 1.189 120.910 119.950 -0.383 0.000 2.408 235 F HA 0.544 5.061 4.527 -0.016 0.000 0.344 235 F C -1.599 173.996 175.800 -0.343 0.000 1.112 235 F CA -0.868 56.972 58.000 -0.267 0.000 1.096 235 F CB 0.741 39.679 39.000 -0.104 0.000 1.129 235 F HN 0.468 nan 8.300 nan 0.000 0.486 236 F N 5.274 125.017 119.950 -0.345 0.000 2.449 236 F HA 0.627 5.137 4.527 -0.029 0.000 0.342 236 F C 0.362 175.870 175.800 -0.488 0.000 1.127 236 F CA -0.990 56.873 58.000 -0.229 0.000 0.975 236 F CB 1.283 40.229 39.000 -0.090 0.000 1.146 236 F HN 0.655 nan 8.300 nan 0.000 0.444 237 A N 3.393 126.193 122.820 -0.033 0.000 2.388 237 A HA 0.469 4.765 4.320 -0.040 0.000 0.257 237 A C -1.063 176.589 177.584 0.112 0.000 1.095 237 A CA -0.073 51.981 52.037 0.028 0.000 0.791 237 A CB 0.115 19.256 19.000 0.235 0.000 1.029 237 A HN 0.776 nan 8.150 nan 0.000 0.489 238 F N 2.852 122.786 119.950 -0.028 0.000 2.622 238 F HA 0.344 4.845 4.527 -0.043 0.000 0.338 238 F C 1.001 176.827 175.800 0.045 0.000 1.334 238 F CA 0.183 58.155 58.000 -0.046 0.000 1.179 238 F CB 1.134 40.032 39.000 -0.171 0.000 1.471 238 F HN 0.542 nan 8.300 nan 0.000 0.576 239 T N -1.564 113.002 114.554 0.021 0.000 3.111 239 T HA 0.316 4.642 4.350 -0.040 0.000 0.284 239 T C 1.247 176.008 174.700 0.102 0.000 0.983 239 T CA 0.236 62.429 62.100 0.154 0.000 0.900 239 T CB 0.281 69.346 68.868 0.328 0.000 1.132 239 T HN 0.938 nan 8.240 nan 0.000 0.531 240 G N 0.942 109.688 108.800 -0.090 0.000 2.249 240 G HA2 0.142 4.079 3.960 -0.040 0.000 0.273 240 G HA3 0.142 4.079 3.960 -0.040 0.000 0.273 240 G C 1.168 176.079 174.900 0.018 0.000 1.036 240 G CA 0.451 45.509 45.100 -0.071 0.000 0.824 240 G HN 1.890 nan 8.290 nan 0.000 0.504 241 G N -1.911 106.919 108.800 0.051 0.000 2.159 241 G HA2 -0.323 3.613 3.960 -0.040 0.000 0.256 241 G HA3 -0.323 3.613 3.960 -0.040 0.000 0.256 241 G C 0.862 175.853 174.900 0.151 0.000 0.977 241 G CA 1.399 46.544 45.100 0.074 0.000 0.652 241 G HN 1.642 nan 8.290 nan 0.000 0.531 242 Y N 0.359 120.720 120.300 0.102 0.000 2.200 242 Y HA 0.314 4.847 4.550 -0.028 0.000 0.290 242 Y C 1.403 177.384 175.900 0.136 0.000 1.137 242 Y CA 1.010 59.204 58.100 0.156 0.000 1.163 242 Y CB 0.110 38.758 38.460 0.315 0.000 0.988 242 Y HN 0.198 nan 8.280 nan 0.000 0.518 243 L N 2.595 123.860 121.223 0.070 0.000 2.343 243 L HA 0.317 4.633 4.340 -0.040 0.000 0.275 243 L C -1.873 175.019 176.870 0.038 0.000 1.056 243 L CA -1.924 52.910 54.840 -0.011 0.000 0.804 243 L CB 0.815 42.945 42.059 0.119 0.000 1.203 243 L HN 0.143 nan 8.230 nan 0.000 0.440 244 P HA 0.000 nan 4.420 nan 0.000 0.216 244 P CA 0.000 63.086 63.100 -0.023 0.000 0.800 244 P CB 0.000 31.702 31.700 0.004 0.000 0.726