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 3oec_1_C DATA FIRST_RESID 20 DATA SEQUENCE NRLQGKVAFI TGAARGQGRT HAVRLAQDGA DIVAIDLCRQ XXNLDYAQGS DATA SEQUENCE PEELKETVRL VEEQGRRIIA RQADVRDLAS LQAVVDEALA EFGHIDILVS DATA SEQUENCE NVGISNQGEV VSLTDQQWSD ILQTNLIGAW HACRAVLPSM IERGQGGSVI DATA SEQUENCE FVSSTVGLRG APGQSHYAAS KHGVQGLMLS LANEVGRHNI RVNSVNPGAV DATA SEQUENCE NTEMALNEKL LKMFLPHLEN PTREDAAELF SQLTLLPIPW VEPEDVSNAV DATA SEQUENCE AWLASDEARY IHGAAIPVDG GQLARA 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 20 N HA 0.000 nan 4.740 nan 0.000 0.220 20 N C 0.000 175.505 175.510 -0.009 0.000 1.280 20 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 20 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 21 R N 0.817 121.315 120.500 -0.004 0.000 2.152 21 R HA 0.068 4.408 4.340 -0.000 0.000 0.232 21 R C 0.852 177.138 176.300 -0.023 0.000 1.117 21 R CA 0.988 57.082 56.100 -0.010 0.000 0.981 21 R CB 0.176 30.479 30.300 0.004 0.000 0.870 21 R HN 0.441 nan 8.270 nan 0.000 0.451 22 L N 1.206 122.418 121.223 -0.020 0.000 3.017 22 L HA 0.150 4.490 4.340 -0.000 0.000 0.255 22 L C 0.688 177.542 176.870 -0.026 0.000 1.247 22 L CA -0.437 54.387 54.840 -0.026 0.000 1.038 22 L CB 0.203 42.249 42.059 -0.022 0.000 1.380 22 L HN 0.114 nan 8.230 nan 0.000 0.548 23 Q N 0.407 120.193 119.800 -0.025 0.000 2.330 23 Q HA 0.400 4.740 4.340 -0.000 0.000 0.279 23 Q C 1.354 177.341 176.000 -0.022 0.000 1.024 23 Q CA 0.512 56.301 55.803 -0.024 0.000 0.900 23 Q CB 0.261 28.987 28.738 -0.020 0.000 1.221 23 Q HN 0.607 nan 8.270 nan 0.000 0.396 24 G N 0.761 109.550 108.800 -0.017 0.000 2.184 24 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.264 24 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.264 24 G C 0.364 175.301 174.900 0.061 0.000 0.975 24 G CA 0.530 45.637 45.100 0.013 0.000 0.642 24 G HN 0.775 nan 8.290 nan 0.000 0.536 25 K N -0.043 120.368 120.400 0.019 0.000 2.098 25 K HA 0.638 4.958 4.320 -0.000 0.000 0.261 25 K C -0.330 176.268 176.600 -0.003 0.000 0.987 25 K CA -0.658 55.655 56.287 0.043 0.000 0.916 25 K CB 2.561 35.063 32.500 0.003 0.000 1.039 25 K HN 0.048 nan 8.250 nan 0.000 0.455 26 V N 1.424 121.355 119.914 0.029 0.000 2.409 26 V HA 0.389 4.509 4.120 -0.000 0.000 0.291 26 V C -0.569 175.540 176.094 0.025 0.000 1.020 26 V CA -0.866 61.397 62.300 -0.062 0.000 0.848 26 V CB 1.420 33.175 31.823 -0.114 0.000 0.990 26 V HN 0.890 nan 8.190 nan 0.000 0.430 27 A N 4.998 127.827 122.820 0.015 0.000 2.287 27 A HA 0.757 5.077 4.320 -0.000 0.000 0.317 27 A C -1.007 176.642 177.584 0.108 0.000 1.220 27 A CA -0.397 51.673 52.037 0.055 0.000 0.835 27 A CB 0.521 19.530 19.000 0.015 0.000 1.180 27 A HN 0.722 nan 8.150 nan 0.000 0.500 28 F N 3.773 123.721 119.950 -0.004 0.000 2.404 28 F HA 0.627 5.154 4.527 -0.000 0.000 0.358 28 F C -0.374 175.422 175.800 -0.007 0.000 1.120 28 F CA -0.569 57.433 58.000 0.004 0.000 1.144 28 F CB 0.474 39.469 39.000 -0.007 0.000 1.133 28 F HN 0.419 nan 8.300 nan 0.000 0.495 29 I N 5.756 126.203 120.570 -0.204 0.000 2.466 29 I HA 0.249 4.419 4.170 -0.000 0.000 0.289 29 I C -0.227 175.805 176.117 -0.141 0.000 1.026 29 I CA -0.738 60.523 61.300 -0.065 0.000 1.078 29 I CB 2.141 40.132 38.000 -0.015 0.000 1.249 29 I HN 0.561 nan 8.210 nan 0.000 0.429 30 T N 1.031 115.599 114.554 0.022 0.000 2.918 30 T HA 0.497 4.847 4.350 -0.000 0.000 0.283 30 T C 1.020 175.753 174.700 0.055 0.000 1.001 30 T CA 0.003 62.130 62.100 0.045 0.000 1.041 30 T CB 1.574 70.525 68.868 0.138 0.000 1.028 30 T HN 1.043 nan 8.240 nan 0.000 0.511 31 G N 0.422 109.247 108.800 0.041 0.000 2.305 31 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.287 31 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.287 31 G C 0.767 175.673 174.900 0.011 0.000 1.036 31 G CA 0.116 45.239 45.100 0.037 0.000 0.887 31 G HN 1.476 nan 8.290 nan 0.000 0.505 32 A N -0.927 121.885 122.820 -0.014 0.000 2.208 32 A HA 0.639 4.959 4.320 -0.000 0.000 0.209 32 A C 2.520 180.085 177.584 -0.030 0.000 1.161 32 A CA 1.433 53.454 52.037 -0.027 0.000 0.782 32 A CB -0.235 18.734 19.000 -0.052 0.000 0.816 32 A HN 1.727 nan 8.150 nan 0.000 0.477 33 A N 0.494 123.300 122.820 -0.022 0.000 1.930 33 A HA 0.123 4.443 4.320 -0.000 0.000 0.217 33 A C 1.425 178.996 177.584 -0.021 0.000 1.175 33 A CA 1.421 53.446 52.037 -0.019 0.000 0.627 33 A CB -0.132 18.861 19.000 -0.011 0.000 0.815 33 A HN 0.759 nan 8.150 nan 0.000 0.443 34 R N -4.930 115.556 120.500 -0.023 0.000 2.844 34 R HA 0.547 4.887 4.340 -0.000 0.000 0.264 34 R C 0.704 176.974 176.300 -0.051 0.000 1.077 34 R CA -0.312 55.769 56.100 -0.030 0.000 0.953 34 R CB -0.252 30.038 30.300 -0.016 0.000 1.272 34 R HN 1.170 nan 8.270 nan 0.000 0.447 35 G N 0.788 109.551 108.800 -0.061 0.000 2.582 35 G HA2 -0.453 3.507 3.960 -0.000 0.000 0.288 35 G HA3 -0.453 3.507 3.960 -0.000 0.000 0.288 35 G C 0.600 175.415 174.900 -0.143 0.000 1.247 35 G CA 0.990 46.036 45.100 -0.090 0.000 0.972 35 G HN 0.820 nan 8.290 nan 0.000 0.557 36 Q N 0.614 120.308 119.800 -0.176 0.000 2.096 36 Q HA 0.050 4.390 4.340 -0.000 0.000 0.204 36 Q C 2.820 178.478 176.000 -0.571 0.000 0.982 36 Q CA 3.405 59.019 55.803 -0.314 0.000 0.850 36 Q CB -1.147 27.465 28.738 -0.209 0.000 0.901 36 Q HN 1.190 nan 8.270 nan 0.000 0.422 37 G N 0.188 108.814 108.800 -0.291 0.000 2.422 37 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.218 37 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.218 37 G C 1.488 176.314 174.900 -0.124 0.000 1.146 37 G CA 0.773 45.781 45.100 -0.154 0.000 0.769 37 G HN 0.410 nan 8.290 nan 0.000 0.547 38 R N -0.086 120.343 120.500 -0.117 0.000 2.073 38 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 38 R C 2.534 178.786 176.300 -0.081 0.000 1.134 38 R CA 1.939 57.995 56.100 -0.075 0.000 0.952 38 R CB -0.605 29.659 30.300 -0.060 0.000 0.850 38 R HN 0.304 nan 8.270 nan 0.000 0.433 39 T N 0.656 115.123 114.554 -0.145 0.000 2.788 39 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 39 T C 1.422 176.104 174.700 -0.030 0.000 1.044 39 T CA 1.323 63.362 62.100 -0.102 0.000 1.139 39 T CB -0.379 68.415 68.868 -0.124 0.000 0.867 39 T HN 0.393 nan 8.240 nan 0.000 0.454 40 H N 1.613 120.683 119.070 -0.000 0.000 2.290 40 H HA 0.038 4.593 4.556 -0.000 0.000 0.298 40 H C 2.667 177.992 175.328 -0.005 0.000 1.087 40 H CA 1.407 57.456 56.048 0.002 0.000 1.291 40 H CB -1.033 28.730 29.762 0.002 0.000 1.369 40 H HN 0.428 nan 8.280 nan 0.000 0.492 41 A N 0.746 123.628 122.820 0.103 0.000 1.877 41 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 41 A C 2.894 180.493 177.584 0.025 0.000 1.186 41 A CA 2.021 54.083 52.037 0.042 0.000 0.620 41 A CB -0.917 18.089 19.000 0.010 0.000 0.822 41 A HN 0.233 nan 8.150 nan 0.000 0.443 42 V N -0.011 119.914 119.914 0.018 0.000 2.343 42 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 42 V C 2.659 178.765 176.094 0.021 0.000 1.051 42 V CA 2.350 64.657 62.300 0.011 0.000 1.036 42 V CB -0.865 30.960 31.823 0.003 0.000 0.654 42 V HN 0.632 nan 8.190 nan 0.000 0.451 43 R N 0.458 120.981 120.500 0.039 0.000 2.066 43 R HA -0.054 4.286 4.340 -0.000 0.000 0.232 43 R C 2.075 178.399 176.300 0.040 0.000 1.131 43 R CA 1.711 57.839 56.100 0.046 0.000 0.955 43 R CB -0.691 29.652 30.300 0.073 0.000 0.851 43 R HN 0.467 nan 8.270 nan 0.000 0.432 44 L N -0.205 121.043 121.223 0.041 0.000 2.093 44 L HA -0.021 4.318 4.340 -0.000 0.000 0.208 44 L C 2.458 179.330 176.870 0.004 0.000 1.085 44 L CA 1.181 56.034 54.840 0.022 0.000 0.755 44 L CB -0.735 41.334 42.059 0.017 0.000 0.904 44 L HN 0.339 nan 8.230 nan 0.000 0.435 45 A N -0.170 122.651 122.820 0.002 0.000 1.883 45 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 45 A C 2.183 179.763 177.584 -0.006 0.000 1.186 45 A CA 1.750 53.780 52.037 -0.011 0.000 0.624 45 A CB -0.588 18.407 19.000 -0.009 0.000 0.822 45 A HN 0.420 nan 8.150 nan 0.000 0.444 46 Q N -0.818 118.985 119.800 0.004 0.000 2.173 46 Q HA -0.214 4.126 4.340 -0.000 0.000 0.208 46 Q C 0.885 176.888 176.000 0.006 0.000 0.989 46 Q CA 1.660 57.467 55.803 0.006 0.000 0.872 46 Q CB -0.123 28.624 28.738 0.014 0.000 0.909 46 Q HN 0.558 nan 8.270 nan 0.000 0.420 47 D N -2.035 118.369 120.400 0.007 0.000 2.328 47 D HA 0.084 4.724 4.640 -0.000 0.000 0.226 47 D C 0.696 176.992 176.300 -0.007 0.000 1.066 47 D CA 0.825 54.828 54.000 0.005 0.000 0.861 47 D CB 0.557 41.364 40.800 0.013 0.000 0.912 47 D HN 0.424 nan 8.370 nan 0.000 0.521 48 G N 0.092 108.883 108.800 -0.015 0.000 2.176 48 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.232 48 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.232 48 G C 0.489 175.362 174.900 -0.044 0.000 0.986 48 G CA 0.068 45.152 45.100 -0.027 0.000 0.643 48 G HN 0.543 nan 8.290 nan 0.000 0.522 49 A N 0.487 123.280 122.820 -0.044 0.000 2.366 49 A HA 0.586 4.906 4.320 -0.000 0.000 0.272 49 A C 0.241 177.762 177.584 -0.106 0.000 1.135 49 A CA -0.083 51.915 52.037 -0.066 0.000 0.804 49 A CB 0.446 19.419 19.000 -0.043 0.000 1.064 49 A HN 0.230 nan 8.150 nan 0.000 0.499 50 D N 0.925 121.210 120.400 -0.193 0.000 2.344 50 D HA 0.413 5.053 4.640 -0.000 0.000 0.244 50 D C -0.039 176.128 176.300 -0.221 0.000 1.134 50 D CA 0.379 54.199 54.000 -0.300 0.000 0.930 50 D CB 0.889 41.297 40.800 -0.653 0.000 1.175 50 D HN 0.215 nan 8.370 nan 0.000 0.437 51 I N 0.972 121.467 120.570 -0.125 0.000 2.545 51 I HA 0.237 4.407 4.170 -0.000 0.000 0.292 51 I C -0.297 175.889 176.117 0.115 0.000 1.040 51 I CA -0.880 60.415 61.300 -0.008 0.000 1.068 51 I CB 1.694 39.688 38.000 -0.010 0.000 1.251 51 I HN -0.012 nan 8.210 nan 0.000 0.424 52 V N 4.710 124.663 119.914 0.064 0.000 2.357 52 V HA 0.780 4.899 4.120 -0.000 0.000 0.284 52 V C 0.204 176.115 176.094 -0.305 0.000 1.018 52 V CA -0.603 61.682 62.300 -0.024 0.000 0.841 52 V CB 1.425 33.303 31.823 0.092 0.000 0.991 52 V HN 0.873 nan 8.190 nan 0.000 0.437 53 A N 6.898 129.566 122.820 -0.255 0.000 2.330 53 A HA 0.954 5.274 4.320 -0.000 0.000 0.313 53 A C -0.664 176.765 177.584 -0.257 0.000 1.124 53 A CA -0.562 51.325 52.037 -0.251 0.000 0.774 53 A CB 1.139 20.069 19.000 -0.116 0.000 1.198 53 A HN 1.029 nan 8.150 nan 0.000 0.465 54 I N -0.778 119.624 120.570 -0.279 0.000 2.785 54 I HA 0.856 5.026 4.170 -0.000 0.000 0.302 54 I C -1.344 174.729 176.117 -0.073 0.000 1.069 54 I CA -0.647 60.560 61.300 -0.155 0.000 1.045 54 I CB 2.535 40.455 38.000 -0.133 0.000 1.236 54 I HN 0.539 nan 8.210 nan 0.000 0.429 55 D N 3.042 123.423 120.400 -0.031 0.000 2.717 55 D HA 0.175 4.815 4.640 -0.000 0.000 0.223 55 D C -0.205 176.099 176.300 0.008 0.000 1.240 55 D CA -0.531 53.467 54.000 -0.004 0.000 0.801 55 D CB 3.074 43.868 40.800 -0.009 0.000 1.556 55 D HN 0.709 nan 8.370 nan 0.000 0.462 56 L N 2.281 123.516 121.223 0.021 0.000 2.131 56 L HA 0.032 4.372 4.340 -0.000 0.000 0.210 56 L C 1.293 178.169 176.870 0.010 0.000 1.092 56 L CA 1.438 56.291 54.840 0.021 0.000 0.759 56 L CB -0.290 41.787 42.059 0.029 0.000 0.903 56 L HN 0.782 nan 8.230 nan 0.000 0.435 57 C N -0.261 119.042 119.300 0.005 0.000 4.432 57 C HA -0.116 4.344 4.460 -0.000 0.000 0.294 57 C C 0.888 175.876 174.990 -0.004 0.000 1.398 57 C CA 0.587 59.605 59.018 -0.002 0.000 1.988 57 C CB -3.589 24.149 27.740 -0.004 0.000 1.251 57 C HN 0.757 nan 8.230 nan 0.000 0.791 58 R N -0.610 119.887 120.500 -0.005 0.000 2.725 58 R HA 0.774 5.114 4.340 -0.000 0.000 0.277 58 R C -0.278 176.006 176.300 -0.026 0.000 0.987 58 R CA -0.463 55.630 56.100 -0.012 0.000 0.901 58 R CB 0.726 31.022 30.300 -0.007 0.000 1.207 58 R HN 0.342 nan 8.270 nan 0.000 0.463 63 L N 1.313 122.442 121.223 -0.157 0.000 2.365 63 L HA 0.520 4.860 4.340 -0.000 0.000 0.273 63 L C -0.633 176.041 176.870 -0.326 0.000 1.000 63 L CA -0.612 54.056 54.840 -0.287 0.000 0.819 63 L CB 2.119 43.862 42.059 -0.526 0.000 1.284 63 L HN -0.101 nan 8.230 nan 0.000 0.418 64 D N 2.919 123.197 120.400 -0.203 0.000 2.895 64 D HA 0.234 4.874 4.640 -0.000 0.000 0.258 64 D C -1.063 175.274 176.300 0.061 0.000 1.311 64 D CA 0.305 54.272 54.000 -0.054 0.000 0.843 64 D CB 0.302 41.115 40.800 0.022 0.000 1.055 64 D HN 0.384 nan 8.370 nan 0.000 0.486 65 Y N -2.389 117.889 120.300 -0.037 0.000 2.689 65 Y HA 0.620 5.170 4.550 -0.000 0.000 0.333 65 Y C -0.934 174.946 175.900 -0.034 0.000 1.208 65 Y CA -1.855 56.222 58.100 -0.038 0.000 1.055 65 Y CB 0.486 38.916 38.460 -0.050 0.000 1.304 65 Y HN -0.126 nan 8.280 nan 0.000 0.455 66 A N 1.866 124.778 122.820 0.153 0.000 2.450 66 A HA 0.521 4.841 4.320 -0.000 0.000 0.255 66 A C -0.467 177.186 177.584 0.115 0.000 1.096 66 A CA -0.205 51.873 52.037 0.068 0.000 0.778 66 A CB 0.057 19.090 19.000 0.056 0.000 1.031 66 A HN 0.762 nan 8.150 nan 0.000 0.494 67 Q N 0.827 120.638 119.800 0.019 0.000 2.576 67 Q HA 0.595 4.935 4.340 -0.000 0.000 0.249 67 Q C 0.760 176.774 176.000 0.023 0.000 1.041 67 Q CA -0.332 55.495 55.803 0.041 0.000 0.928 67 Q CB 0.896 29.622 28.738 -0.021 0.000 1.302 67 Q HN 0.882 nan 8.270 nan 0.000 0.504 68 G N 0.096 108.909 108.800 0.023 0.000 2.594 68 G HA2 0.367 4.327 3.960 -0.000 0.000 0.243 68 G HA3 0.367 4.327 3.960 -0.000 0.000 0.243 68 G C -0.488 174.412 174.900 -0.001 0.000 1.229 68 G CA -0.043 45.062 45.100 0.008 0.000 0.843 68 G HN 0.470 nan 8.290 nan 0.000 0.578 69 S N 0.947 116.644 115.700 -0.004 0.000 2.667 69 S HA 0.632 5.102 4.470 -0.000 0.000 0.292 69 S C -2.200 172.395 174.600 -0.008 0.000 1.126 69 S CA -1.278 56.918 58.200 -0.007 0.000 0.881 69 S CB 2.406 65.602 63.200 -0.007 0.000 1.132 69 S HN 0.188 nan 8.310 nan 0.000 0.492 70 P HA 0.049 nan 4.420 nan 0.000 0.218 70 P C 1.703 178.997 177.300 -0.010 0.000 1.148 70 P CA 2.146 65.240 63.100 -0.010 0.000 0.822 70 P CB -0.204 31.491 31.700 -0.009 0.000 0.784 71 E N 0.535 120.729 120.200 -0.009 0.000 2.107 71 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 71 E C 1.860 178.455 176.600 -0.009 0.000 0.982 71 E CA 1.302 57.697 56.400 -0.008 0.000 0.809 71 E CB -1.406 28.290 29.700 -0.007 0.000 0.756 71 E HN 0.435 nan 8.360 nan 0.000 0.459 72 E N -0.640 119.554 120.200 -0.009 0.000 2.152 72 E HA -0.037 4.313 4.350 -0.000 0.000 0.192 72 E C 2.126 178.718 176.600 -0.013 0.000 0.983 72 E CA 0.815 57.209 56.400 -0.011 0.000 0.818 72 E CB -0.034 29.660 29.700 -0.009 0.000 0.758 72 E HN 0.365 nan 8.360 nan 0.000 0.467 73 L N 1.597 122.811 121.223 -0.014 0.000 2.083 73 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 73 L C 2.433 179.294 176.870 -0.016 0.000 1.083 73 L CA 2.361 57.190 54.840 -0.018 0.000 0.752 73 L CB -0.595 41.452 42.059 -0.020 0.000 0.899 73 L HN -0.020 nan 8.230 nan 0.000 0.433 74 K N -0.655 119.737 120.400 -0.013 0.000 2.147 74 K HA -0.196 4.124 4.320 -0.000 0.000 0.205 74 K C 2.036 178.630 176.600 -0.009 0.000 1.049 74 K CA 1.636 57.916 56.287 -0.011 0.000 0.936 74 K CB -0.874 31.620 32.500 -0.009 0.000 0.722 74 K HN 0.529 nan 8.250 nan 0.000 0.446 75 E N 0.288 120.482 120.200 -0.010 0.000 2.107 75 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 75 E C 2.219 178.813 176.600 -0.011 0.000 0.982 75 E CA 1.851 58.245 56.400 -0.010 0.000 0.809 75 E CB -0.458 29.236 29.700 -0.010 0.000 0.756 75 E HN 0.512 nan 8.360 nan 0.000 0.459 76 T N 0.080 114.626 114.554 -0.014 0.000 2.665 76 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 76 T C 1.849 176.542 174.700 -0.011 0.000 1.035 76 T CA 1.586 63.677 62.100 -0.015 0.000 1.151 76 T CB -0.437 68.418 68.868 -0.021 0.000 0.862 76 T HN 0.023 nan 8.240 nan 0.000 0.438 77 V N 1.310 121.218 119.914 -0.010 0.000 2.255 77 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 77 V C 2.669 178.762 176.094 -0.001 0.000 1.051 77 V CA 1.805 64.102 62.300 -0.004 0.000 1.018 77 V CB -0.592 31.229 31.823 -0.004 0.000 0.641 77 V HN 0.368 nan 8.190 nan 0.000 0.445 78 R N -0.466 120.032 120.500 -0.003 0.000 2.096 78 R HA -0.184 4.156 4.340 -0.000 0.000 0.240 78 R C 2.286 178.585 176.300 -0.002 0.000 1.139 78 R CA 1.842 57.941 56.100 -0.002 0.000 0.952 78 R CB -0.374 29.924 30.300 -0.003 0.000 0.854 78 R HN 0.458 nan 8.270 nan 0.000 0.436 79 L N -0.142 121.079 121.223 -0.004 0.000 2.141 79 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 79 L C 2.337 179.205 176.870 -0.003 0.000 1.094 79 L CA 0.718 55.556 54.840 -0.004 0.000 0.763 79 L CB -0.141 41.914 42.059 -0.006 0.000 0.908 79 L HN 0.073 nan 8.230 nan 0.000 0.437 80 V N -0.529 119.383 119.914 -0.003 0.000 2.407 80 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 80 V C 2.204 178.298 176.094 -0.001 0.000 1.041 80 V CA 1.379 63.677 62.300 -0.003 0.000 1.040 80 V CB -0.293 31.528 31.823 -0.002 0.000 0.671 80 V HN 0.409 nan 8.190 nan 0.000 0.455 81 E N -0.086 120.116 120.200 0.003 0.000 2.265 81 E HA -0.266 4.084 4.350 -0.000 0.000 0.196 81 E C 2.147 178.748 176.600 0.002 0.000 0.996 81 E CA 1.140 57.543 56.400 0.005 0.000 0.832 81 E CB -0.032 29.673 29.700 0.008 0.000 0.756 81 E HN 0.663 nan 8.360 nan 0.000 0.491 82 E N 0.692 120.892 120.200 0.000 0.000 2.150 82 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 82 E C 1.504 178.104 176.600 -0.001 0.000 0.985 82 E CA 0.610 57.009 56.400 -0.000 0.000 0.814 82 E CB 0.252 29.952 29.700 -0.000 0.000 0.752 82 E HN 0.129 nan 8.360 nan 0.000 0.466 83 Q N -0.551 119.248 119.800 -0.002 0.000 2.515 83 Q HA 0.015 4.355 4.340 -0.000 0.000 0.214 83 Q C 1.021 177.017 176.000 -0.007 0.000 0.971 83 Q CA 0.867 56.667 55.803 -0.004 0.000 0.952 83 Q CB 0.664 29.399 28.738 -0.005 0.000 0.999 83 Q HN 0.494 nan 8.270 nan 0.000 0.524 84 G N 1.309 110.106 108.800 -0.005 0.000 2.148 84 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.254 84 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.254 84 G C 0.112 175.005 174.900 -0.012 0.000 0.981 84 G CA 0.067 45.163 45.100 -0.006 0.000 0.670 84 G HN 0.125 nan 8.290 nan 0.000 0.528 85 R N -0.211 120.279 120.500 -0.016 0.000 2.691 85 R HA 0.671 5.011 4.340 -0.000 0.000 0.259 85 R C 0.770 177.060 176.300 -0.017 0.000 1.048 85 R CA -0.940 55.141 56.100 -0.033 0.000 1.086 85 R CB 0.457 30.730 30.300 -0.046 0.000 1.166 85 R HN 0.392 nan 8.270 nan 0.000 0.526 86 R N 0.576 121.054 120.500 -0.037 0.000 2.404 86 R HA 0.561 4.901 4.340 -0.000 0.000 0.291 86 R C -0.104 176.252 176.300 0.093 0.000 1.025 86 R CA -0.569 55.560 56.100 0.048 0.000 0.991 86 R CB 1.069 31.425 30.300 0.093 0.000 1.053 86 R HN 0.522 nan 8.270 nan 0.000 0.479 87 I N 2.397 123.083 120.570 0.194 0.000 2.656 87 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 87 I C -1.327 174.894 176.117 0.175 0.000 1.144 87 I CA -0.793 60.620 61.300 0.188 0.000 1.038 87 I CB 1.835 39.876 38.000 0.068 0.000 1.244 87 I HN 0.555 nan 8.210 nan 0.000 0.420 88 I N 7.371 128.032 120.570 0.153 0.000 2.355 88 I HA 0.604 4.774 4.170 -0.000 0.000 0.288 88 I C -0.154 175.950 176.117 -0.021 0.000 0.999 88 I CA -0.436 60.865 61.300 0.001 0.000 1.163 88 I CB 1.710 39.647 38.000 -0.105 0.000 1.316 88 I HN 0.651 nan 8.210 nan 0.000 0.454 89 A N 7.633 130.432 122.820 -0.035 0.000 2.304 89 A HA 0.861 5.181 4.320 -0.000 0.000 0.314 89 A C -0.605 176.950 177.584 -0.050 0.000 1.187 89 A CA -0.692 51.314 52.037 -0.051 0.000 0.810 89 A CB 0.945 19.924 19.000 -0.035 0.000 1.183 89 A HN 0.600 nan 8.150 nan 0.000 0.487 90 R N 1.899 122.363 120.500 -0.059 0.000 2.673 90 R HA 0.311 4.651 4.340 -0.000 0.000 0.281 90 R C -0.820 175.461 176.300 -0.032 0.000 0.991 90 R CA -0.847 55.230 56.100 -0.039 0.000 0.896 90 R CB 1.611 31.893 30.300 -0.031 0.000 1.201 90 R HN 0.845 nan 8.270 nan 0.000 0.457 91 Q N 1.824 121.613 119.800 -0.018 0.000 2.247 91 Q HA 0.319 4.659 4.340 -0.000 0.000 0.288 91 Q C -1.122 174.879 176.000 0.003 0.000 1.079 91 Q CA 0.540 56.339 55.803 -0.008 0.000 0.932 91 Q CB 0.610 29.345 28.738 -0.005 0.000 1.133 91 Q HN 0.701 nan 8.270 nan 0.000 0.377 92 A N 4.149 126.977 122.820 0.014 0.000 2.602 92 A HA 0.485 4.805 4.320 -0.000 0.000 0.290 92 A C -1.583 176.030 177.584 0.048 0.000 1.114 92 A CA -0.711 51.346 52.037 0.034 0.000 0.683 92 A CB 1.675 20.707 19.000 0.054 0.000 1.281 92 A HN 0.628 nan 8.150 nan 0.000 0.416 93 D N 0.988 121.425 120.400 0.061 0.000 2.454 93 D HA 0.354 4.994 4.640 -0.000 0.000 0.247 93 D C 1.267 177.633 176.300 0.111 0.000 1.129 93 D CA 0.144 54.190 54.000 0.076 0.000 0.877 93 D CB 1.535 42.373 40.800 0.064 0.000 1.082 93 D HN 0.685 nan 8.370 nan 0.000 0.537 94 V N 3.036 123.032 119.914 0.136 0.000 2.688 94 V HA -0.178 3.942 4.120 -0.000 0.000 0.256 94 V C 1.746 178.010 176.094 0.283 0.000 1.084 94 V CA 1.193 63.606 62.300 0.188 0.000 1.103 94 V CB -0.663 31.264 31.823 0.174 0.000 0.688 94 V HN 0.391 nan 8.190 nan 0.000 0.480 95 R N 1.093 121.727 120.500 0.222 0.000 2.316 95 R HA 0.082 4.422 4.340 -0.000 0.000 0.202 95 R C 0.522 177.038 176.300 0.359 0.000 1.029 95 R CA 0.973 57.227 56.100 0.257 0.000 1.018 95 R CB -0.188 30.206 30.300 0.156 0.000 0.888 95 R HN 0.621 nan 8.270 nan 0.000 0.471 96 D N 0.188 120.721 120.400 0.221 0.000 2.473 96 D HA 0.015 4.655 4.640 -0.000 0.000 0.253 96 D C 0.469 176.675 176.300 -0.157 0.000 1.233 96 D CA -0.428 53.600 54.000 0.048 0.000 0.908 96 D CB 1.460 42.289 40.800 0.049 0.000 1.170 96 D HN -0.151 nan 8.370 nan 0.000 0.558 97 L N 4.937 125.871 121.223 -0.482 0.000 2.012 97 L HA -0.069 4.271 4.340 -0.000 0.000 0.210 97 L C 2.146 178.860 176.870 -0.260 0.000 1.073 97 L CA 2.592 57.081 54.840 -0.585 0.000 0.748 97 L CB -0.676 40.997 42.059 -0.644 0.000 0.891 97 L HN 0.532 nan 8.230 nan 0.000 0.431 98 A N -1.687 121.036 122.820 -0.161 0.000 1.940 98 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 98 A C 2.544 180.089 177.584 -0.064 0.000 1.176 98 A CA 2.013 53.994 52.037 -0.092 0.000 0.631 98 A CB -1.140 17.827 19.000 -0.055 0.000 0.814 98 A HN 0.574 nan 8.150 nan 0.000 0.446 99 S N -0.482 115.188 115.700 -0.049 0.000 2.368 99 S HA -0.099 4.371 4.470 -0.000 0.000 0.225 99 S C 1.942 176.542 174.600 0.001 0.000 1.030 99 S CA 1.459 59.652 58.200 -0.012 0.000 0.999 99 S CB -0.464 62.742 63.200 0.010 0.000 0.844 99 S HN 0.499 nan 8.310 nan 0.000 0.459 100 L N 0.683 121.895 121.223 -0.017 0.000 2.072 100 L HA -0.085 4.255 4.340 -0.000 0.000 0.205 100 L C 2.918 179.772 176.870 -0.026 0.000 1.079 100 L CA 1.337 56.187 54.840 0.015 0.000 0.752 100 L CB -0.676 41.366 42.059 -0.028 0.000 0.906 100 L HN 0.420 nan 8.230 nan 0.000 0.436 101 Q N -0.026 119.724 119.800 -0.083 0.000 2.084 101 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 101 Q C 2.448 178.420 176.000 -0.046 0.000 0.978 101 Q CA 1.576 57.327 55.803 -0.087 0.000 0.844 101 Q CB -0.317 28.362 28.738 -0.098 0.000 0.898 101 Q HN 0.542 nan 8.270 nan 0.000 0.426 102 A N 0.549 123.352 122.820 -0.028 0.000 1.892 102 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 102 A C 2.356 179.942 177.584 0.002 0.000 1.188 102 A CA 1.882 53.910 52.037 -0.015 0.000 0.631 102 A CB -0.906 18.088 19.000 -0.011 0.000 0.822 102 A HN 0.236 nan 8.150 nan 0.000 0.447 103 V N -0.613 119.324 119.914 0.039 0.000 2.358 103 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 103 V C 2.548 178.708 176.094 0.111 0.000 1.047 103 V CA 1.743 64.092 62.300 0.082 0.000 1.035 103 V CB -0.786 31.132 31.823 0.158 0.000 0.658 103 V HN 0.365 nan 8.190 nan 0.000 0.452 104 V N 0.504 120.474 119.914 0.094 0.000 2.287 104 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 104 V C 2.317 178.409 176.094 -0.003 0.000 1.053 104 V CA 2.373 64.688 62.300 0.025 0.000 1.027 104 V CB -0.753 30.999 31.823 -0.118 0.000 0.646 104 V HN 0.548 nan 8.190 nan 0.000 0.447 105 D N -0.462 119.924 120.400 -0.022 0.000 2.123 105 D HA -0.205 4.435 4.640 -0.000 0.000 0.196 105 D C 2.166 178.442 176.300 -0.040 0.000 0.992 105 D CA 1.618 55.599 54.000 -0.032 0.000 0.833 105 D CB -0.181 40.599 40.800 -0.034 0.000 0.954 105 D HN 0.614 nan 8.370 nan 0.000 0.455 106 E N 0.210 120.384 120.200 -0.042 0.000 2.047 106 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 106 E C 2.030 178.548 176.600 -0.136 0.000 0.987 106 E CA 1.005 57.356 56.400 -0.082 0.000 0.799 106 E CB -0.034 29.619 29.700 -0.078 0.000 0.752 106 E HN 0.176 nan 8.360 nan 0.000 0.449 107 A N 1.141 123.903 122.820 -0.097 0.000 1.892 107 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 107 A C 2.220 179.739 177.584 -0.110 0.000 1.188 107 A CA 1.443 53.396 52.037 -0.140 0.000 0.631 107 A CB -0.800 18.248 19.000 0.080 0.000 0.822 107 A HN 0.329 nan 8.150 nan 0.000 0.447 108 L N -1.007 120.195 121.223 -0.035 0.000 2.017 108 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 108 L C 3.148 179.999 176.870 -0.033 0.000 1.073 108 L CA 1.078 55.911 54.840 -0.011 0.000 0.745 108 L CB -0.631 41.425 42.059 -0.005 0.000 0.894 108 L HN 0.457 nan 8.230 nan 0.000 0.432 109 A N -0.595 122.190 122.820 -0.059 0.000 1.908 109 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 109 A C 2.283 179.813 177.584 -0.090 0.000 1.181 109 A CA 2.016 54.015 52.037 -0.063 0.000 0.627 109 A CB -0.434 18.528 19.000 -0.064 0.000 0.818 109 A HN 0.468 nan 8.150 nan 0.000 0.445 110 E N -1.895 118.192 120.200 -0.189 0.000 2.102 110 E HA -0.029 4.321 4.350 -0.000 0.000 0.190 110 E C 1.135 177.668 176.600 -0.112 0.000 0.971 110 E CA 0.708 56.956 56.400 -0.253 0.000 0.821 110 E CB 0.012 29.405 29.700 -0.511 0.000 0.777 110 E HN 0.584 nan 8.360 nan 0.000 0.460 111 F N -0.870 119.024 119.950 -0.093 0.000 2.717 111 F HA 0.308 4.835 4.527 -0.000 0.000 0.295 111 F C 1.833 177.473 175.800 -0.267 0.000 1.117 111 F CA 0.723 58.612 58.000 -0.184 0.000 1.361 111 F CB 0.436 39.298 39.000 -0.230 0.000 1.112 111 F HN 0.199 nan 8.300 nan 0.000 0.594 112 G N 0.208 109.027 108.800 0.032 0.000 2.347 112 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.247 112 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.247 112 G C 0.067 175.050 174.900 0.138 0.000 1.037 112 G CA 0.654 45.802 45.100 0.080 0.000 0.622 112 G HN 0.655 nan 8.290 nan 0.000 0.521 113 H N -1.767 117.365 119.070 0.104 0.000 3.064 113 H HA 0.744 5.300 4.556 -0.000 0.000 0.352 113 H C -0.986 174.393 175.328 0.086 0.000 1.260 113 H CA -1.337 54.749 56.048 0.063 0.000 1.160 113 H CB 0.963 30.742 29.762 0.029 0.000 1.879 113 H HN 0.269 nan 8.280 nan 0.000 0.544 114 I N 1.835 122.501 120.570 0.160 0.000 2.410 114 I HA 0.190 4.360 4.170 -0.000 0.000 0.286 114 I C -0.360 175.821 176.117 0.107 0.000 1.009 114 I CA -0.460 60.914 61.300 0.123 0.000 1.111 114 I CB 1.763 39.809 38.000 0.076 0.000 1.262 114 I HN 0.763 nan 8.210 nan 0.000 0.443 115 D N 6.096 126.562 120.400 0.109 0.000 2.423 115 D HA 0.290 4.930 4.640 -0.000 0.000 0.212 115 D C 0.359 176.671 176.300 0.020 0.000 1.060 115 D CA 0.852 54.887 54.000 0.058 0.000 0.872 115 D CB 1.550 42.387 40.800 0.062 0.000 1.012 115 D HN 0.311 nan 8.370 nan 0.000 0.503 116 I N 1.703 122.290 120.570 0.027 0.000 2.499 116 I HA 0.209 4.379 4.170 -0.000 0.000 0.288 116 I C -1.260 174.869 176.117 0.021 0.000 1.048 116 I CA -0.958 60.343 61.300 0.003 0.000 1.062 116 I CB 2.809 40.806 38.000 -0.005 0.000 1.238 116 I HN -0.218 nan 8.210 nan 0.000 0.426 117 L N 8.432 129.639 121.223 -0.028 0.000 2.305 117 L HA 0.595 4.935 4.340 -0.000 0.000 0.284 117 L C -0.896 175.922 176.870 -0.087 0.000 1.013 117 L CA -0.385 54.438 54.840 -0.029 0.000 0.819 117 L CB 1.609 43.593 42.059 -0.123 0.000 1.227 117 L HN 0.332 nan 8.230 nan 0.000 0.417 118 V N 4.225 124.126 119.914 -0.023 0.000 2.293 118 V HA 0.366 4.486 4.120 -0.000 0.000 0.275 118 V C 0.273 176.349 176.094 -0.030 0.000 1.021 118 V CA -0.430 61.814 62.300 -0.093 0.000 0.815 118 V CB 1.063 32.803 31.823 -0.139 0.000 1.025 118 V HN 0.844 nan 8.190 nan 0.000 0.448 119 S N 4.880 120.523 115.700 -0.095 0.000 2.473 119 S HA 0.289 4.759 4.470 -0.000 0.000 0.312 119 S C 0.194 174.841 174.600 0.078 0.000 1.087 119 S CA -0.473 57.728 58.200 0.002 0.000 1.077 119 S CB -0.192 62.974 63.200 -0.056 0.000 1.065 119 S HN 0.794 nan 8.310 nan 0.000 0.510 120 N N 2.586 121.356 118.700 0.116 0.000 2.332 120 N HA 0.176 4.916 4.740 -0.000 0.000 0.282 120 N C 1.146 176.748 175.510 0.154 0.000 1.288 120 N CA -0.184 52.964 53.050 0.163 0.000 0.949 120 N CB 0.242 38.855 38.487 0.210 0.000 1.108 120 N HN 0.317 nan 8.380 nan 0.000 0.542 121 V N -0.720 119.282 119.914 0.148 0.000 3.052 121 V HA 0.260 4.380 4.120 -0.000 0.000 0.254 121 V C 1.098 177.281 176.094 0.148 0.000 1.100 121 V CA 1.512 63.895 62.300 0.137 0.000 1.112 121 V CB -1.215 30.674 31.823 0.109 0.000 0.738 121 V HN 0.975 nan 8.190 nan 0.000 0.469 122 G N 0.880 109.763 108.800 0.139 0.000 2.512 122 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.240 122 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.240 122 G C -0.290 174.704 174.900 0.157 0.000 1.246 122 G CA 0.070 45.259 45.100 0.149 0.000 0.919 122 G HN 1.227 nan 8.290 nan 0.000 0.577 123 I N -2.366 118.303 120.570 0.165 0.000 3.074 123 I HA 0.905 5.075 4.170 -0.000 0.000 0.310 123 I C -0.170 175.966 176.117 0.032 0.000 1.153 123 I CA -0.282 61.105 61.300 0.146 0.000 0.993 123 I CB 2.385 40.460 38.000 0.124 0.000 1.237 123 I HN 1.818 nan 8.210 nan 0.000 0.443 124 S N 1.942 117.606 115.700 -0.060 0.000 2.547 124 S HA 0.791 5.261 4.470 -0.000 0.000 0.270 124 S C -1.327 173.215 174.600 -0.096 0.000 1.150 124 S CA -0.657 57.350 58.200 -0.322 0.000 0.850 124 S CB 1.872 64.478 63.200 -0.989 0.000 1.118 124 S HN 1.120 nan 8.310 nan 0.000 0.461 125 N N 0.512 119.167 118.700 -0.076 0.000 3.243 125 N HA 0.660 5.400 4.740 -0.000 0.000 0.280 125 N C -1.868 173.704 175.510 0.104 0.000 1.545 125 N CA -0.804 52.267 53.050 0.035 0.000 0.854 125 N CB 0.544 39.068 38.487 0.063 0.000 1.612 125 N HN 0.612 nan 8.380 nan 0.000 0.577 126 Q N -1.640 118.196 119.800 0.060 0.000 2.413 126 Q HA 0.899 5.239 4.340 -0.000 0.000 0.276 126 Q C -0.777 175.207 176.000 -0.028 0.000 1.099 126 Q CA -0.460 55.362 55.803 0.031 0.000 0.814 126 Q CB 2.451 31.155 28.738 -0.057 0.000 1.379 126 Q HN 1.057 nan 8.270 nan 0.000 0.436 127 G N 0.423 109.201 108.800 -0.036 0.000 2.358 127 G HA2 0.190 4.150 3.960 -0.000 0.000 0.301 127 G HA3 0.190 4.150 3.960 -0.000 0.000 0.301 127 G C -1.465 173.419 174.900 -0.027 0.000 1.539 127 G CA -0.927 44.139 45.100 -0.056 0.000 0.893 127 G HN 0.419 nan 8.290 nan 0.000 0.636 128 E N -0.213 119.985 120.200 -0.002 0.000 2.374 128 E HA 0.313 4.663 4.350 -0.000 0.000 0.260 128 E C 1.447 178.080 176.600 0.055 0.000 1.101 128 E CA -0.522 55.897 56.400 0.031 0.000 0.907 128 E CB 1.937 31.654 29.700 0.028 0.000 1.014 128 E HN 0.206 nan 8.360 nan 0.000 0.427 129 V N 2.025 121.991 119.914 0.088 0.000 2.278 129 V HA -0.261 3.859 4.120 -0.000 0.000 0.251 129 V C 2.100 178.244 176.094 0.084 0.000 1.062 129 V CA 2.318 64.691 62.300 0.121 0.000 1.038 129 V CB -0.642 31.247 31.823 0.110 0.000 0.646 129 V HN 0.698 nan 8.190 nan 0.000 0.447 130 V N -3.435 116.509 119.914 0.050 0.000 3.380 130 V HA 0.031 4.151 4.120 -0.000 0.000 0.268 130 V C 1.710 177.821 176.094 0.027 0.000 1.168 130 V CA 1.853 64.172 62.300 0.031 0.000 1.156 130 V CB 0.146 31.981 31.823 0.021 0.000 0.785 130 V HN 0.438 nan 8.190 nan 0.000 0.487 131 S N -0.494 115.224 115.700 0.030 0.000 2.554 131 S HA 0.454 4.924 4.470 -0.000 0.000 0.227 131 S C 0.681 175.288 174.600 0.012 0.000 1.050 131 S CA -0.434 57.775 58.200 0.015 0.000 0.927 131 S CB 0.059 63.261 63.200 0.004 0.000 0.859 131 S HN 0.467 nan 8.310 nan 0.000 0.494 132 L N 2.867 124.105 121.223 0.025 0.000 2.499 132 L HA 0.133 4.473 4.340 -0.000 0.000 0.281 132 L C 0.997 177.915 176.870 0.080 0.000 1.234 132 L CA 0.048 54.895 54.840 0.011 0.000 0.839 132 L CB 0.227 42.319 42.059 0.055 0.000 1.104 132 L HN 0.234 nan 8.230 nan 0.000 0.500 133 T N -3.159 111.439 114.554 0.073 0.000 2.945 133 T HA 0.201 4.551 4.350 -0.000 0.000 0.286 133 T C 0.661 175.476 174.700 0.191 0.000 1.025 133 T CA -0.928 61.230 62.100 0.098 0.000 1.039 133 T CB 1.636 70.535 68.868 0.051 0.000 1.068 133 T HN 0.495 nan 8.240 nan 0.000 0.497 134 D N 0.324 120.803 120.400 0.132 0.000 2.116 134 D HA -0.164 4.476 4.640 -0.000 0.000 0.193 134 D C 1.903 178.305 176.300 0.171 0.000 0.998 134 D CA 1.657 55.742 54.000 0.142 0.000 0.836 134 D CB -0.185 40.656 40.800 0.068 0.000 0.951 134 D HN 0.715 nan 8.370 nan 0.000 0.449 135 Q N 0.761 120.629 119.800 0.114 0.000 2.096 135 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 135 Q C 2.081 178.150 176.000 0.116 0.000 0.982 135 Q CA 1.593 57.454 55.803 0.097 0.000 0.850 135 Q CB -0.163 28.611 28.738 0.061 0.000 0.901 135 Q HN 0.370 nan 8.270 nan 0.000 0.422 136 Q N -1.525 118.337 119.800 0.103 0.000 2.050 136 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 136 Q C 1.818 177.894 176.000 0.128 0.000 0.980 136 Q CA 1.597 57.442 55.803 0.071 0.000 0.840 136 Q CB -0.302 28.374 28.738 -0.104 0.000 0.898 136 Q HN 0.477 nan 8.270 nan 0.000 0.424 137 W N 0.374 121.733 121.300 0.098 0.000 2.333 137 W HA -0.219 4.441 4.660 -0.000 0.000 0.316 137 W C 2.889 179.474 176.519 0.110 0.000 1.215 137 W CA 1.543 58.967 57.345 0.131 0.000 1.278 137 W CB -0.861 28.640 29.460 0.068 0.000 1.154 137 W HN 0.084 nan 8.180 nan 0.000 0.486 138 S N 0.109 115.992 115.700 0.305 0.000 2.359 138 S HA -0.241 4.229 4.470 -0.000 0.000 0.223 138 S C 1.600 176.288 174.600 0.146 0.000 1.039 138 S CA 2.116 60.432 58.200 0.193 0.000 1.042 138 S CB -0.650 62.635 63.200 0.141 0.000 0.915 138 S HN 0.140 nan 8.310 nan 0.000 0.439 139 D N 0.766 121.242 120.400 0.127 0.000 2.092 139 D HA -0.065 4.575 4.640 -0.000 0.000 0.193 139 D C 1.900 178.254 176.300 0.090 0.000 0.994 139 D CA 1.134 55.191 54.000 0.096 0.000 0.828 139 D CB -0.506 40.341 40.800 0.079 0.000 0.963 139 D HN 0.371 nan 8.370 nan 0.000 0.450 140 I N 0.494 121.117 120.570 0.088 0.000 2.315 140 I HA -0.166 4.004 4.170 -0.000 0.000 0.248 140 I C 2.384 178.535 176.117 0.057 0.000 1.117 140 I CA 0.743 62.069 61.300 0.043 0.000 1.404 140 I CB -0.281 37.677 38.000 -0.070 0.000 1.071 140 I HN 0.003 nan 8.210 nan 0.000 0.419 141 L N -0.950 120.327 121.223 0.092 0.000 2.072 141 L HA -0.202 4.138 4.340 -0.000 0.000 0.205 141 L C 2.516 179.435 176.870 0.082 0.000 1.079 141 L CA 1.005 55.905 54.840 0.100 0.000 0.752 141 L CB -0.593 41.561 42.059 0.158 0.000 0.906 141 L HN 0.213 nan 8.230 nan 0.000 0.436 142 Q N -0.105 119.747 119.800 0.087 0.000 2.084 142 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 142 Q C 2.075 178.116 176.000 0.069 0.000 0.978 142 Q CA 2.436 58.282 55.803 0.073 0.000 0.844 142 Q CB -0.224 28.566 28.738 0.086 0.000 0.898 142 Q HN 0.333 nan 8.270 nan 0.000 0.426 143 T N 0.422 115.025 114.554 0.081 0.000 2.770 143 T HA -0.014 4.335 4.350 -0.000 0.000 0.258 143 T C 1.324 176.082 174.700 0.096 0.000 1.039 143 T CA 1.250 63.404 62.100 0.091 0.000 1.143 143 T CB -0.193 68.730 68.868 0.091 0.000 0.866 143 T HN 0.301 nan 8.240 nan 0.000 0.428 144 N N 0.700 119.455 118.700 0.091 0.000 2.300 144 N HA 0.096 4.836 4.740 -0.000 0.000 0.179 144 N C 1.439 177.000 175.510 0.086 0.000 1.016 144 N CA 0.467 53.572 53.050 0.092 0.000 0.876 144 N CB -0.163 38.367 38.487 0.072 0.000 0.979 144 N HN 0.188 nan 8.380 nan 0.000 0.432 145 L N 0.101 121.367 121.223 0.073 0.000 2.453 145 L HA 0.371 4.711 4.340 -0.000 0.000 0.190 145 L C 1.728 178.659 176.870 0.102 0.000 1.093 145 L CA 0.755 55.639 54.840 0.073 0.000 0.834 145 L CB -0.612 41.473 42.059 0.044 0.000 1.090 145 L HN -0.071 nan 8.230 nan 0.000 0.489 146 I N 0.196 120.799 120.570 0.056 0.000 2.264 146 I HA -0.217 3.952 4.170 -0.000 0.000 0.248 146 I C 2.347 178.419 176.117 -0.075 0.000 1.111 146 I CA 1.438 62.746 61.300 0.013 0.000 1.382 146 I CB -0.923 37.042 38.000 -0.059 0.000 1.060 146 I HN 0.467 nan 8.210 nan 0.000 0.418 147 G N 0.422 109.217 108.800 -0.007 0.000 2.422 147 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 147 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 147 G C 1.865 176.849 174.900 0.140 0.000 1.146 147 G CA 0.799 45.937 45.100 0.064 0.000 0.769 147 G HN 0.494 nan 8.290 nan 0.000 0.547 148 A N 0.124 123.054 122.820 0.183 0.000 1.902 148 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 148 A C 2.145 179.907 177.584 0.295 0.000 1.181 148 A CA 1.640 53.836 52.037 0.265 0.000 0.623 148 A CB -0.779 18.439 19.000 0.364 0.000 0.818 148 A HN 0.579 nan 8.150 nan 0.000 0.443 149 W N 0.545 121.921 121.300 0.126 0.000 2.338 149 W HA -0.218 4.442 4.660 -0.000 0.000 0.304 149 W C 2.083 178.698 176.519 0.159 0.000 1.212 149 W CA 2.083 59.501 57.345 0.122 0.000 1.264 149 W CB -0.746 28.742 29.460 0.046 0.000 1.142 149 W HN 0.595 nan 8.180 nan 0.000 0.512 150 H N -0.675 118.252 119.070 -0.239 0.000 2.352 150 H HA -0.157 4.399 4.556 -0.000 0.000 0.299 150 H C 2.349 177.455 175.328 -0.370 0.000 1.097 150 H CA 1.268 57.032 56.048 -0.473 0.000 1.311 150 H CB -0.367 29.305 29.762 -0.151 0.000 1.377 150 H HN 0.247 nan 8.280 nan 0.000 0.504 151 A N 0.448 123.235 122.820 -0.056 0.000 1.902 151 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 151 A C 2.592 180.031 177.584 -0.242 0.000 1.181 151 A CA 1.512 53.464 52.037 -0.141 0.000 0.623 151 A CB -1.056 17.933 19.000 -0.017 0.000 0.818 151 A HN 0.521 nan 8.150 nan 0.000 0.443 152 C N -1.262 117.930 119.300 -0.180 0.000 2.413 152 C HA -0.079 4.381 4.460 -0.000 0.000 0.278 152 C C 2.797 177.645 174.990 -0.236 0.000 1.224 152 C CA 1.434 60.358 59.018 -0.156 0.000 1.732 152 C CB -1.202 26.548 27.740 0.018 0.000 2.050 152 C HN 0.760 nan 8.230 nan 0.000 0.463 153 R N 1.689 121.932 120.500 -0.429 0.000 2.117 153 R HA -0.110 4.230 4.340 -0.000 0.000 0.243 153 R C 2.007 178.127 176.300 -0.301 0.000 1.143 153 R CA 2.180 58.025 56.100 -0.425 0.000 0.968 153 R CB -0.649 29.142 30.300 -0.848 0.000 0.863 153 R HN 0.481 nan 8.270 nan 0.000 0.444 154 A N -0.730 121.894 122.820 -0.327 0.000 1.929 154 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 154 A C 2.171 179.592 177.584 -0.272 0.000 1.176 154 A CA 1.563 53.428 52.037 -0.287 0.000 0.628 154 A CB -0.162 18.649 19.000 -0.316 0.000 0.816 154 A HN 0.205 nan 8.150 nan 0.000 0.444 155 V N -0.619 119.115 119.914 -0.299 0.000 2.795 155 V HA -0.012 4.108 4.120 -0.000 0.000 0.243 155 V C 2.384 178.382 176.094 -0.160 0.000 1.069 155 V CA 0.892 63.030 62.300 -0.271 0.000 1.089 155 V CB -0.498 31.115 31.823 -0.351 0.000 0.756 155 V HN 0.496 nan 8.190 nan 0.000 0.471 156 L N 0.162 121.304 121.223 -0.134 0.000 2.042 156 L HA -0.124 4.215 4.340 -0.000 0.000 0.210 156 L C -0.072 176.754 176.870 -0.074 0.000 1.076 156 L CA 1.879 56.672 54.840 -0.078 0.000 0.749 156 L CB -1.605 40.434 42.059 -0.035 0.000 0.893 156 L HN 0.340 nan 8.230 nan 0.000 0.432 157 P HA -0.198 nan 4.420 nan 0.000 0.216 157 P C 1.833 179.089 177.300 -0.073 0.000 1.153 157 P CA 1.981 65.040 63.100 -0.070 0.000 0.858 157 P CB -0.013 31.649 31.700 -0.063 0.000 0.789 158 S N -1.890 113.770 115.700 -0.068 0.000 2.395 158 S HA -0.107 4.363 4.470 -0.000 0.000 0.225 158 S C 2.043 176.617 174.600 -0.044 0.000 1.027 158 S CA 0.780 58.952 58.200 -0.048 0.000 0.965 158 S CB -1.324 61.855 63.200 -0.035 0.000 0.812 158 S HN 0.007 nan 8.310 nan 0.000 0.482 159 M N 0.919 120.487 119.600 -0.052 0.000 2.117 159 M HA 0.011 4.491 4.480 -0.000 0.000 0.262 159 M C 1.919 178.170 176.300 -0.083 0.000 1.065 159 M CA 1.628 56.900 55.300 -0.047 0.000 1.114 159 M CB -0.334 32.241 32.600 -0.041 0.000 1.361 159 M HN 0.356 nan 8.290 nan 0.000 0.408 160 I N -0.403 120.086 120.570 -0.135 0.000 2.286 160 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 160 I C 2.566 178.555 176.117 -0.213 0.000 1.104 160 I CA 1.078 62.210 61.300 -0.280 0.000 1.397 160 I CB -0.537 37.220 38.000 -0.404 0.000 1.072 160 I HN 0.359 nan 8.210 nan 0.000 0.417 161 E N 1.286 121.408 120.200 -0.131 0.000 2.106 161 E HA -0.260 4.090 4.350 -0.000 0.000 0.192 161 E C 2.253 178.817 176.600 -0.060 0.000 0.984 161 E CA 1.091 57.439 56.400 -0.086 0.000 0.806 161 E CB 0.019 29.684 29.700 -0.058 0.000 0.750 161 E HN 0.198 nan 8.360 nan 0.000 0.458 162 R N -0.063 120.408 120.500 -0.049 0.000 2.127 162 R HA -0.120 4.220 4.340 -0.000 0.000 0.238 162 R C 1.530 177.804 176.300 -0.044 0.000 1.134 162 R CA 1.775 57.855 56.100 -0.033 0.000 0.975 162 R CB -0.731 29.560 30.300 -0.015 0.000 0.865 162 R HN 0.322 nan 8.270 nan 0.000 0.447 163 G N -0.768 108.000 108.800 -0.053 0.000 2.148 163 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.254 163 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.254 163 G C 0.357 175.239 174.900 -0.029 0.000 0.981 163 G CA 0.607 45.684 45.100 -0.039 0.000 0.670 163 G HN 0.531 nan 8.290 nan 0.000 0.528 164 Q N -0.127 119.649 119.800 -0.040 0.000 2.204 164 Q HA 0.451 4.791 4.340 -0.000 0.000 0.209 164 Q C 1.592 177.573 176.000 -0.032 0.000 0.861 164 Q CA 0.215 55.991 55.803 -0.044 0.000 0.971 164 Q CB 0.718 29.409 28.738 -0.079 0.000 1.095 164 Q HN 1.488 nan 8.270 nan 0.000 0.486 165 G N 0.301 109.093 108.800 -0.013 0.000 2.641 165 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.254 165 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.254 165 G C 0.159 175.052 174.900 -0.011 0.000 1.315 165 G CA -0.491 44.609 45.100 -0.000 0.000 0.907 165 G HN 0.726 nan 8.290 nan 0.000 0.572 166 G N -3.094 105.700 108.800 -0.010 0.000 2.351 166 G HA2 0.648 4.608 3.960 -0.000 0.000 0.279 166 G HA3 0.648 4.608 3.960 -0.000 0.000 0.279 166 G C -0.843 174.050 174.900 -0.011 0.000 1.297 166 G CA 0.686 45.778 45.100 -0.014 0.000 0.886 166 G HN 1.980 nan 8.290 nan 0.000 0.493 167 S N -1.143 114.546 115.700 -0.018 0.000 2.571 167 S HA 0.665 5.135 4.470 -0.000 0.000 0.284 167 S C -0.783 173.790 174.600 -0.046 0.000 1.128 167 S CA -0.522 57.664 58.200 -0.022 0.000 0.970 167 S CB 1.958 65.132 63.200 -0.043 0.000 1.039 167 S HN 1.076 nan 8.310 nan 0.000 0.485 168 V N 4.041 123.926 119.914 -0.049 0.000 2.350 168 V HA 0.494 4.614 4.120 -0.000 0.000 0.285 168 V C -0.747 175.237 176.094 -0.182 0.000 1.014 168 V CA -0.476 61.726 62.300 -0.164 0.000 0.831 168 V CB 0.901 32.611 31.823 -0.189 0.000 1.000 168 V HN 0.790 nan 8.190 nan 0.000 0.433 169 I N 5.308 125.737 120.570 -0.234 0.000 2.330 169 I HA 0.436 4.606 4.170 -0.000 0.000 0.289 169 I C -0.669 175.306 176.117 -0.237 0.000 1.001 169 I CA -0.166 61.042 61.300 -0.153 0.000 1.193 169 I CB 1.079 39.018 38.000 -0.101 0.000 1.345 169 I HN 0.368 nan 8.210 nan 0.000 0.461 170 F N 5.752 125.701 119.950 -0.002 0.000 2.404 170 F HA 0.303 4.830 4.527 -0.000 0.000 0.358 170 F C 0.346 176.145 175.800 -0.002 0.000 1.120 170 F CA -0.663 57.340 58.000 0.005 0.000 1.144 170 F CB 1.107 40.111 39.000 0.007 0.000 1.133 170 F HN 0.081 nan 8.300 nan 0.000 0.495 171 V N 4.033 124.040 119.914 0.154 0.000 2.356 171 V HA 0.176 4.296 4.120 -0.000 0.000 0.258 171 V C 0.291 176.460 176.094 0.125 0.000 1.065 171 V CA 0.110 62.482 62.300 0.120 0.000 0.935 171 V CB 0.400 32.299 31.823 0.127 0.000 1.061 171 V HN 0.929 nan 8.190 nan 0.000 0.484 172 S N 3.678 119.430 115.700 0.086 0.000 4.093 172 S HA 0.773 5.243 4.470 -0.000 0.000 0.213 172 S C 0.149 174.745 174.600 -0.007 0.000 1.039 172 S CA 0.276 58.489 58.200 0.021 0.000 1.687 172 S CB 1.635 64.825 63.200 -0.018 0.000 0.882 172 S HN 0.810 nan 8.310 nan 0.000 0.701 173 S N -1.069 114.599 115.700 -0.054 0.000 2.578 173 S HA 0.315 4.785 4.470 -0.000 0.000 0.272 173 S C 0.674 175.235 174.600 -0.065 0.000 1.145 173 S CA 0.352 58.525 58.200 -0.047 0.000 0.835 173 S CB 0.535 63.694 63.200 -0.069 0.000 1.104 173 S HN 0.967 nan 8.310 nan 0.000 0.458 174 T N 0.464 114.999 114.554 -0.031 0.000 2.822 174 T HA -0.137 4.213 4.350 -0.000 0.000 0.270 174 T C 1.814 176.492 174.700 -0.037 0.000 1.064 174 T CA 2.093 64.176 62.100 -0.029 0.000 1.131 174 T CB -1.231 67.635 68.868 -0.003 0.000 0.858 174 T HN 1.365 nan 8.240 nan 0.000 0.483 175 V N -1.042 118.849 119.914 -0.037 0.000 3.573 175 V HA 0.492 4.612 4.120 -0.000 0.000 0.270 175 V C 2.284 178.328 176.094 -0.084 0.000 1.221 175 V CA 0.506 62.799 62.300 -0.012 0.000 1.163 175 V CB -1.133 30.704 31.823 0.023 0.000 0.847 175 V HN 0.482 nan 8.190 nan 0.000 0.468 176 G N 0.387 109.051 108.800 -0.228 0.000 2.712 176 G HA2 0.151 4.111 3.960 -0.000 0.000 0.212 176 G HA3 0.151 4.111 3.960 -0.000 0.000 0.212 176 G C 1.131 175.526 174.900 -0.842 0.000 1.142 176 G CA 0.510 45.339 45.100 -0.453 0.000 0.789 176 G HN 0.574 nan 8.290 nan 0.000 0.535 177 L N -0.821 120.140 121.223 -0.438 0.000 2.966 177 L HA 0.504 4.844 4.340 -0.000 0.000 0.262 177 L C 1.032 177.872 176.870 -0.051 0.000 1.165 177 L CA -0.204 54.467 54.840 -0.283 0.000 0.978 177 L CB 0.376 42.350 42.059 -0.142 0.000 1.337 177 L HN 0.202 nan 8.230 nan 0.000 0.563 178 R N 0.141 120.689 120.500 0.079 0.000 2.716 178 R HA 0.726 5.066 4.340 -0.000 0.000 0.271 178 R C -0.172 176.268 176.300 0.233 0.000 1.028 178 R CA -0.115 56.080 56.100 0.158 0.000 0.883 178 R CB -0.014 30.337 30.300 0.084 0.000 1.250 178 R HN -0.014 nan 8.270 nan 0.000 0.465 179 G N -0.629 108.262 108.800 0.151 0.000 2.606 179 G HA2 0.622 4.582 3.960 -0.000 0.000 0.252 179 G HA3 0.622 4.582 3.960 -0.000 0.000 0.252 179 G C 0.136 175.117 174.900 0.135 0.000 1.206 179 G CA 0.385 45.557 45.100 0.119 0.000 0.861 179 G HN 1.841 nan 8.290 nan 0.000 0.561 180 A N 2.432 125.335 122.820 0.138 0.000 2.605 180 A HA 0.661 4.981 4.320 -0.000 0.000 0.293 180 A C -2.423 175.260 177.584 0.165 0.000 1.216 180 A CA -1.197 50.947 52.037 0.178 0.000 0.742 180 A CB 1.412 20.539 19.000 0.212 0.000 1.170 180 A HN 0.537 nan 8.150 nan 0.000 0.443 181 P HA 0.280 nan 4.420 nan 0.000 0.268 181 P C 1.025 178.393 177.300 0.114 0.000 1.204 181 P CA 1.651 64.828 63.100 0.129 0.000 0.768 181 P CB 1.098 32.873 31.700 0.127 0.000 0.842 182 G N 2.813 111.661 108.800 0.080 0.000 2.179 182 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 182 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 182 G C 0.328 175.269 174.900 0.069 0.000 0.977 182 G CA 0.111 45.232 45.100 0.036 0.000 0.641 182 G HN 0.613 nan 8.290 nan 0.000 0.533 183 Q N -0.102 119.781 119.800 0.137 0.000 2.141 183 Q HA 0.300 4.640 4.340 -0.000 0.000 0.295 183 Q C 1.713 177.846 176.000 0.222 0.000 0.870 183 Q CA 0.509 56.436 55.803 0.208 0.000 1.096 183 Q CB 0.803 29.655 28.738 0.190 0.000 1.288 183 Q HN 0.611 nan 8.270 nan 0.000 0.418 184 S N 0.349 116.179 115.700 0.216 0.000 2.382 184 S HA -0.243 4.227 4.470 -0.000 0.000 0.228 184 S C 1.924 176.536 174.600 0.021 0.000 1.027 184 S CA 1.694 59.991 58.200 0.162 0.000 0.991 184 S CB -0.425 62.918 63.200 0.238 0.000 0.823 184 S HN 0.664 nan 8.310 nan 0.000 0.469 185 H N 0.232 118.978 119.070 -0.541 0.000 2.353 185 H HA -0.095 4.461 4.556 -0.000 0.000 0.300 185 H C 2.073 177.134 175.328 -0.445 0.000 1.090 185 H CA 1.639 56.970 56.048 -1.195 0.000 1.327 185 H CB -1.516 27.171 29.762 -1.791 0.000 1.383 185 H HN 0.553 nan 8.280 nan 0.000 0.508 186 Y N 2.152 121.996 120.300 -0.759 0.000 2.145 186 Y HA -0.013 4.537 4.550 0.000 0.000 0.286 186 Y C 2.929 178.724 175.900 -0.176 0.000 1.145 186 Y CA 1.776 59.589 58.100 -0.480 0.000 1.148 186 Y CB -0.776 37.420 38.460 -0.441 0.000 0.981 186 Y HN 0.309 nan 8.280 nan 0.000 0.507 187 A N 0.402 123.145 122.820 -0.128 0.000 1.898 187 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 187 A C 2.439 180.037 177.584 0.023 0.000 1.181 187 A CA 1.732 53.738 52.037 -0.051 0.000 0.620 187 A CB -1.463 17.580 19.000 0.073 0.000 0.819 187 A HN 0.581 nan 8.150 nan 0.000 0.442 188 A N 0.416 123.222 122.820 -0.023 0.000 1.940 188 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 188 A C 2.536 180.146 177.584 0.043 0.000 1.176 188 A CA 2.469 54.532 52.037 0.045 0.000 0.631 188 A CB -0.977 18.156 19.000 0.221 0.000 0.814 188 A HN 1.024 nan 8.150 nan 0.000 0.446 189 S N -0.627 115.044 115.700 -0.049 0.000 2.383 189 S HA -0.123 4.347 4.470 -0.000 0.000 0.227 189 S C 1.803 176.355 174.600 -0.080 0.000 1.026 189 S CA 1.376 59.546 58.200 -0.050 0.000 0.981 189 S CB -0.179 62.977 63.200 -0.074 0.000 0.818 189 S HN 0.440 nan 8.310 nan 0.000 0.472 190 K N 0.437 120.741 120.400 -0.161 0.000 2.262 190 K HA 0.143 4.463 4.320 -0.000 0.000 0.200 190 K C 1.917 178.445 176.600 -0.119 0.000 1.049 190 K CA 0.913 57.091 56.287 -0.181 0.000 0.979 190 K CB -0.707 31.603 32.500 -0.317 0.000 0.773 190 K HN 0.550 nan 8.250 nan 0.000 0.474 191 H N 0.283 119.276 119.070 -0.128 0.000 2.352 191 H HA -0.078 4.478 4.556 -0.000 0.000 0.299 191 H C 2.075 177.352 175.328 -0.085 0.000 1.097 191 H CA 1.986 57.983 56.048 -0.085 0.000 1.311 191 H CB -0.366 29.368 29.762 -0.047 0.000 1.377 191 H HN 0.354 nan 8.280 nan 0.000 0.504 192 G N -0.337 108.496 108.800 0.054 0.000 2.422 192 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 192 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 192 G C 1.827 176.677 174.900 -0.082 0.000 1.146 192 G CA 1.025 46.122 45.100 -0.004 0.000 0.769 192 G HN 0.303 nan 8.290 nan 0.000 0.547 193 V N 0.564 120.409 119.914 -0.115 0.000 2.407 193 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 193 V C 3.010 178.886 176.094 -0.363 0.000 1.055 193 V CA 1.830 63.989 62.300 -0.236 0.000 1.049 193 V CB -0.274 31.452 31.823 -0.161 0.000 0.662 193 V HN 0.323 nan 8.190 nan 0.000 0.455 194 Q N 0.200 119.854 119.800 -0.243 0.000 2.124 194 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 194 Q C 2.429 178.313 176.000 -0.194 0.000 0.977 194 Q CA 1.844 57.512 55.803 -0.226 0.000 0.850 194 Q CB -0.960 27.667 28.738 -0.184 0.000 0.901 194 Q HN 0.665 nan 8.270 nan 0.000 0.429 195 G N 1.319 110.035 108.800 -0.140 0.000 2.418 195 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 195 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 195 G C 1.517 176.341 174.900 -0.127 0.000 1.158 195 G CA 0.868 45.907 45.100 -0.102 0.000 0.771 195 G HN 0.324 nan 8.290 nan 0.000 0.545 196 L N 0.379 121.496 121.223 -0.177 0.000 1.989 196 L HA -0.055 4.285 4.340 -0.000 0.000 0.211 196 L C 2.647 179.375 176.870 -0.236 0.000 1.071 196 L CA 2.209 56.940 54.840 -0.181 0.000 0.749 196 L CB -0.447 41.490 42.059 -0.205 0.000 0.890 196 L HN 0.224 nan 8.230 nan 0.000 0.431 197 M N -0.820 118.484 119.600 -0.492 0.000 2.082 197 M HA -0.274 4.206 4.480 -0.000 0.000 0.258 197 M C 2.343 178.573 176.300 -0.118 0.000 1.071 197 M CA 2.260 57.343 55.300 -0.362 0.000 1.103 197 M CB -0.707 31.652 32.600 -0.402 0.000 1.307 197 M HN 0.410 nan 8.290 nan 0.000 0.409 198 L N -0.547 120.599 121.223 -0.128 0.000 2.083 198 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 198 L C 2.419 179.258 176.870 -0.052 0.000 1.083 198 L CA 1.340 56.126 54.840 -0.089 0.000 0.752 198 L CB -0.685 41.328 42.059 -0.077 0.000 0.899 198 L HN 0.320 nan 8.230 nan 0.000 0.433 199 S N 0.039 115.715 115.700 -0.039 0.000 2.355 199 S HA -0.168 4.302 4.470 -0.000 0.000 0.222 199 S C 1.856 176.479 174.600 0.038 0.000 1.031 199 S CA 1.095 59.294 58.200 -0.002 0.000 0.993 199 S CB -0.391 62.807 63.200 -0.004 0.000 0.859 199 S HN 0.226 nan 8.310 nan 0.000 0.453 200 L N 2.140 123.403 121.223 0.066 0.000 2.079 200 L HA -0.047 4.293 4.340 -0.000 0.000 0.210 200 L C 2.356 179.305 176.870 0.132 0.000 1.081 200 L CA 1.811 56.732 54.840 0.134 0.000 0.752 200 L CB -1.114 41.080 42.059 0.225 0.000 0.896 200 L HN 0.269 nan 8.230 nan 0.000 0.433 201 A N -0.845 122.012 122.820 0.062 0.000 1.933 201 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 201 A C 2.119 179.811 177.584 0.179 0.000 1.175 201 A CA 1.821 53.866 52.037 0.013 0.000 0.628 201 A CB -0.723 18.029 19.000 -0.412 0.000 0.814 201 A HN 0.645 nan 8.150 nan 0.000 0.444 202 N N -0.523 118.226 118.700 0.082 0.000 2.396 202 N HA -0.094 4.646 4.740 -0.000 0.000 0.180 202 N C 1.453 177.003 175.510 0.066 0.000 1.028 202 N CA 1.186 54.281 53.050 0.075 0.000 0.893 202 N CB -0.043 38.464 38.487 0.034 0.000 0.967 202 N HN 0.675 nan 8.380 nan 0.000 0.440 203 E N 0.137 120.385 120.200 0.080 0.000 2.140 203 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 203 E C 1.724 178.353 176.600 0.048 0.000 0.973 203 E CA 0.742 57.182 56.400 0.067 0.000 0.829 203 E CB 0.374 30.133 29.700 0.098 0.000 0.781 203 E HN 0.214 nan 8.360 nan 0.000 0.466 204 V N -3.078 116.897 119.914 0.102 0.000 3.477 204 V HA 0.380 4.500 4.120 -0.000 0.000 0.297 204 V C 1.783 177.903 176.094 0.044 0.000 1.433 204 V CA 0.498 62.871 62.300 0.123 0.000 1.052 204 V CB 0.189 32.151 31.823 0.232 0.000 0.895 204 V HN 0.162 nan 8.190 nan 0.000 0.438 205 G N 3.044 111.871 108.800 0.045 0.000 2.513 205 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.219 205 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.219 205 G C 1.602 176.397 174.900 -0.175 0.000 1.160 205 G CA 1.661 46.673 45.100 -0.146 0.000 0.767 205 G HN 0.771 nan 8.290 nan 0.000 0.571 206 R N -0.658 119.720 120.500 -0.202 0.000 2.170 206 R HA -0.127 4.213 4.340 -0.000 0.000 0.242 206 R C 1.732 177.889 176.300 -0.238 0.000 1.145 206 R CA 1.726 57.674 56.100 -0.254 0.000 0.984 206 R CB -0.718 29.386 30.300 -0.327 0.000 0.869 206 R HN 0.396 nan 8.270 nan 0.000 0.455 207 H N 0.249 119.302 119.070 -0.028 0.000 2.539 207 H HA 0.099 4.655 4.556 -0.000 0.000 0.267 207 H C 0.170 175.476 175.328 -0.036 0.000 0.982 207 H CA 0.199 56.233 56.048 -0.024 0.000 1.146 207 H CB -0.003 29.754 29.762 -0.008 0.000 1.382 207 H HN 0.292 nan 8.280 nan 0.000 0.577 208 N N 0.458 119.167 118.700 0.016 0.000 2.747 208 N HA -0.184 4.556 4.740 -0.000 0.000 0.249 208 N C -0.913 174.595 175.510 -0.003 0.000 1.107 208 N CA 0.230 53.270 53.050 -0.017 0.000 0.707 208 N CB -1.712 36.781 38.487 0.010 0.000 1.054 208 N HN 0.358 nan 8.380 nan 0.000 0.555 209 I N 1.170 121.750 120.570 0.016 0.000 2.307 209 I HA 0.240 4.410 4.170 -0.000 0.000 0.289 209 I C 0.486 176.636 176.117 0.055 0.000 1.021 209 I CA -0.717 60.611 61.300 0.046 0.000 1.224 209 I CB 0.822 38.878 38.000 0.093 0.000 1.376 209 I HN -0.033 nan 8.210 nan 0.000 0.470 210 R N 4.709 125.249 120.500 0.067 0.000 2.390 210 R HA 0.557 4.897 4.340 -0.000 0.000 0.291 210 R C -0.955 175.498 176.300 0.255 0.000 1.070 210 R CA -0.284 55.948 56.100 0.219 0.000 1.014 210 R CB 1.120 31.488 30.300 0.114 0.000 1.007 210 R HN 0.337 nan 8.270 nan 0.000 0.466 211 V N 3.848 123.972 119.914 0.351 0.000 2.525 211 V HA 0.503 4.623 4.120 -0.000 0.000 0.299 211 V C -0.519 175.636 176.094 0.102 0.000 1.034 211 V CA -0.881 61.530 62.300 0.185 0.000 0.863 211 V CB 1.666 33.607 31.823 0.196 0.000 0.999 211 V HN 0.785 nan 8.190 nan 0.000 0.423 212 N N 1.693 120.484 118.700 0.151 0.000 2.610 212 N HA 0.588 5.328 4.740 -0.000 0.000 0.264 212 N C -1.002 174.625 175.510 0.196 0.000 1.348 212 N CA -0.536 52.586 53.050 0.120 0.000 0.819 212 N CB 2.610 41.149 38.487 0.087 0.000 1.521 212 N HN 0.734 nan 8.380 nan 0.000 0.497 213 S N -1.067 114.714 115.700 0.135 0.000 2.568 213 S HA 0.740 5.210 4.470 -0.000 0.000 0.302 213 S C -0.193 174.463 174.600 0.093 0.000 1.082 213 S CA -0.697 57.587 58.200 0.141 0.000 1.009 213 S CB 1.444 64.694 63.200 0.084 0.000 1.069 213 S HN 0.386 nan 8.310 nan 0.000 0.500 214 V N -0.212 119.754 119.914 0.087 0.000 2.513 214 V HA 0.716 4.836 4.120 -0.000 0.000 0.299 214 V C -1.067 175.059 176.094 0.053 0.000 1.035 214 V CA -0.880 61.462 62.300 0.070 0.000 0.889 214 V CB 0.991 32.857 31.823 0.072 0.000 0.988 214 V HN 0.888 nan 8.190 nan 0.000 0.440 215 N N 4.648 123.368 118.700 0.034 0.000 2.804 215 N HA 0.478 5.218 4.740 -0.000 0.000 0.251 215 N C -3.024 172.494 175.510 0.013 0.000 1.250 215 N CA -1.089 51.968 53.050 0.011 0.000 0.820 215 N CB 1.651 40.130 38.487 -0.014 0.000 1.156 215 N HN 0.568 nan 8.380 nan 0.000 0.512 216 P HA 0.188 nan 4.420 nan 0.000 0.275 216 P C 0.577 177.879 177.300 0.002 0.000 1.228 216 P CA -0.090 63.021 63.100 0.019 0.000 0.786 216 P CB 1.153 32.869 31.700 0.028 0.000 0.927 217 G N 1.181 109.977 108.800 -0.007 0.000 2.928 217 G HA2 0.454 4.414 3.960 -0.000 0.000 0.163 217 G HA3 0.454 4.414 3.960 -0.000 0.000 0.163 217 G C -0.413 174.440 174.900 -0.079 0.000 1.573 217 G CA -0.282 44.799 45.100 -0.031 0.000 1.084 217 G HN 0.627 nan 8.290 nan 0.000 0.569 218 A N -1.066 121.667 122.820 -0.145 0.000 2.488 218 A HA 0.510 4.830 4.320 -0.000 0.000 0.249 218 A C -0.249 177.291 177.584 -0.073 0.000 1.083 218 A CA 0.036 51.916 52.037 -0.261 0.000 0.768 218 A CB 0.142 18.850 19.000 -0.487 0.000 1.017 218 A HN 0.792 nan 8.150 nan 0.000 0.496 219 V N 2.322 122.138 119.914 -0.163 0.000 2.823 219 V HA 0.273 4.393 4.120 -0.000 0.000 0.312 219 V C 0.259 176.123 176.094 -0.384 0.000 1.072 219 V CA -1.031 61.182 62.300 -0.146 0.000 0.937 219 V CB 2.008 33.756 31.823 -0.124 0.000 1.013 219 V HN 0.898 nan 8.190 nan 0.000 0.430 220 N N 3.403 121.856 118.700 -0.412 0.000 2.971 220 N HA 0.171 4.911 4.740 -0.000 0.000 0.294 220 N C -0.153 175.148 175.510 -0.349 0.000 1.210 220 N CA 0.176 52.866 53.050 -0.600 0.000 1.157 220 N CB -0.208 38.072 38.487 -0.344 0.000 1.450 220 N HN 1.019 nan 8.380 nan 0.000 0.527 221 T N -3.155 111.188 114.554 -0.353 0.000 2.901 221 T HA 0.542 4.891 4.350 -0.000 0.000 0.293 221 T C 1.154 175.701 174.700 -0.255 0.000 1.084 221 T CA -0.197 61.753 62.100 -0.250 0.000 1.008 221 T CB 1.082 69.821 68.868 -0.215 0.000 1.170 221 T HN 0.112 nan 8.240 nan 0.000 0.509 222 E N 0.879 120.971 120.200 -0.182 0.000 2.110 222 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 222 E C 1.953 178.396 176.600 -0.263 0.000 0.988 222 E CA 1.807 58.122 56.400 -0.141 0.000 0.804 222 E CB -0.744 28.937 29.700 -0.032 0.000 0.745 222 E HN 0.837 nan 8.360 nan 0.000 0.458 223 M N 0.032 119.353 119.600 -0.464 0.000 2.080 223 M HA -0.035 4.445 4.480 -0.000 0.000 0.260 223 M C 2.586 178.536 176.300 -0.582 0.000 1.068 223 M CA 2.213 56.932 55.300 -0.967 0.000 1.109 223 M CB -0.101 31.953 32.600 -0.910 0.000 1.342 223 M HN 0.371 nan 8.290 nan 0.000 0.405 224 A N -0.008 122.585 122.820 -0.378 0.000 2.014 224 A HA 0.052 4.372 4.320 -0.000 0.000 0.218 224 A C 1.705 179.176 177.584 -0.190 0.000 1.163 224 A CA 0.921 52.789 52.037 -0.282 0.000 0.652 224 A CB -0.473 18.349 19.000 -0.298 0.000 0.808 224 A HN 0.614 nan 8.150 nan 0.000 0.449 225 L N 0.361 121.466 121.223 -0.196 0.000 2.910 225 L HA 0.134 4.474 4.340 -0.000 0.000 0.252 225 L C 0.042 176.901 176.870 -0.017 0.000 1.195 225 L CA -0.425 54.359 54.840 -0.092 0.000 1.003 225 L CB -0.465 41.433 42.059 -0.269 0.000 1.328 225 L HN 0.502 nan 8.230 nan 0.000 0.540 226 N N -0.793 117.892 118.700 -0.026 0.000 2.479 226 N HA -0.095 4.645 4.740 -0.000 0.000 0.257 226 N C 0.867 176.408 175.510 0.053 0.000 1.232 226 N CA -0.131 52.935 53.050 0.025 0.000 0.920 226 N CB 0.740 39.276 38.487 0.081 0.000 1.105 226 N HN 0.090 nan 8.380 nan 0.000 0.444 227 E N 0.958 121.185 120.200 0.045 0.000 2.085 227 E HA -0.332 4.018 4.350 -0.000 0.000 0.194 227 E C 2.023 178.641 176.600 0.029 0.000 0.994 227 E CA 2.093 58.515 56.400 0.036 0.000 0.801 227 E CB -0.176 29.537 29.700 0.022 0.000 0.743 227 E HN 0.744 nan 8.360 nan 0.000 0.453 228 K N 0.804 121.221 120.400 0.028 0.000 2.032 228 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 228 K C 1.985 178.577 176.600 -0.013 0.000 1.048 228 K CA 1.572 57.864 56.287 0.008 0.000 0.927 228 K CB -1.178 31.332 32.500 0.015 0.000 0.712 228 K HN 0.196 nan 8.250 nan 0.000 0.441 229 L N 0.625 121.851 121.223 0.005 0.000 2.027 229 L HA 0.018 4.358 4.340 -0.000 0.000 0.206 229 L C 2.478 179.364 176.870 0.026 0.000 1.074 229 L CA 1.591 56.415 54.840 -0.026 0.000 0.745 229 L CB -0.386 41.700 42.059 0.045 0.000 0.898 229 L HN 0.422 nan 8.230 nan 0.000 0.433 230 L N -0.421 120.891 121.223 0.148 0.000 2.043 230 L HA -0.285 4.055 4.340 -0.000 0.000 0.212 230 L C 2.623 179.547 176.870 0.089 0.000 1.075 230 L CA 1.724 56.678 54.840 0.190 0.000 0.752 230 L CB -0.851 41.277 42.059 0.115 0.000 0.891 230 L HN 0.331 nan 8.230 nan 0.000 0.432 231 K N -0.401 120.008 120.400 0.016 0.000 2.147 231 K HA -0.202 4.118 4.320 -0.000 0.000 0.205 231 K C 2.104 178.685 176.600 -0.032 0.000 1.049 231 K CA 1.364 57.641 56.287 -0.018 0.000 0.936 231 K CB -0.153 32.332 32.500 -0.025 0.000 0.722 231 K HN 0.340 nan 8.250 nan 0.000 0.446 232 M N 0.108 119.643 119.600 -0.108 0.000 2.132 232 M HA -0.144 4.336 4.480 -0.000 0.000 0.263 232 M C 1.340 177.561 176.300 -0.131 0.000 1.065 232 M CA 1.752 56.940 55.300 -0.186 0.000 1.122 232 M CB 0.015 32.392 32.600 -0.372 0.000 1.365 232 M HN -0.009 nan 8.290 nan 0.000 0.411 233 F N 0.370 120.350 119.950 0.049 0.000 2.456 233 F HA 0.091 4.618 4.527 -0.000 0.000 0.298 233 F C 0.812 176.645 175.800 0.055 0.000 1.104 233 F CA 0.724 58.754 58.000 0.050 0.000 1.435 233 F CB -0.092 38.925 39.000 0.028 0.000 1.078 233 F HN 0.060 nan 8.300 nan 0.000 0.546 234 L N 1.623 122.960 121.223 0.190 0.000 2.732 234 L HA 0.254 4.594 4.340 -0.000 0.000 0.246 234 L C -1.680 175.177 176.870 -0.022 0.000 1.407 234 L CA -1.064 53.841 54.840 0.109 0.000 0.861 234 L CB 0.912 42.945 42.059 -0.043 0.000 1.161 234 L HN -0.211 nan 8.230 nan 0.000 0.510 235 P HA -0.161 nan 4.420 nan 0.000 0.226 235 P C 1.134 178.480 177.300 0.077 0.000 1.153 235 P CA 1.206 64.353 63.100 0.078 0.000 0.777 235 P CB -0.047 31.713 31.700 0.100 0.000 0.794 236 H N -0.741 118.338 119.070 0.016 0.000 2.502 236 H HA 0.125 4.681 4.556 -0.000 0.000 0.283 236 H C 0.761 176.096 175.328 0.010 0.000 1.015 236 H CA 0.046 56.101 56.048 0.012 0.000 1.298 236 H CB -1.083 28.686 29.762 0.012 0.000 1.411 236 H HN 0.134 nan 8.280 nan 0.000 0.556 237 L N 1.651 122.593 121.223 -0.469 0.000 2.326 237 L HA 0.126 4.466 4.340 -0.000 0.000 0.278 237 L C 1.766 178.557 176.870 -0.133 0.000 1.092 237 L CA -0.168 54.495 54.840 -0.295 0.000 0.810 237 L CB 1.895 43.739 42.059 -0.359 0.000 1.153 237 L HN 0.179 nan 8.230 nan 0.000 0.439 238 E N 2.075 122.231 120.200 -0.073 0.000 2.112 238 E HA -0.041 4.309 4.350 -0.000 0.000 0.190 238 E C -0.043 176.535 176.600 -0.036 0.000 0.979 238 E CA 0.714 57.090 56.400 -0.041 0.000 0.814 238 E CB 0.453 30.140 29.700 -0.022 0.000 0.762 238 E HN 0.570 nan 8.360 nan 0.000 0.460 239 N N 1.473 120.150 118.700 -0.038 0.000 2.707 239 N HA 0.220 4.960 4.740 -0.000 0.000 0.249 239 N C -2.789 172.706 175.510 -0.026 0.000 1.299 239 N CA -0.959 52.076 53.050 -0.025 0.000 0.769 239 N CB 1.795 40.274 38.487 -0.012 0.000 1.236 239 N HN 0.028 nan 8.380 nan 0.000 0.524 240 P HA 0.093 nan 4.420 nan 0.000 0.271 240 P C 0.425 177.726 177.300 0.001 0.000 1.216 240 P CA 0.077 63.158 63.100 -0.032 0.000 0.776 240 P CB 0.671 32.348 31.700 -0.039 0.000 0.881 241 T N -0.937 113.624 114.554 0.011 0.000 2.923 241 T HA 0.353 4.703 4.350 -0.000 0.000 0.281 241 T C 1.253 175.995 174.700 0.068 0.000 0.995 241 T CA -0.795 61.325 62.100 0.034 0.000 0.985 241 T CB 1.239 70.126 68.868 0.031 0.000 1.114 241 T HN 0.299 nan 8.240 nan 0.000 0.548 242 R N 0.095 120.651 120.500 0.093 0.000 2.091 242 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 242 R C 1.967 178.398 176.300 0.218 0.000 1.136 242 R CA 1.811 58.013 56.100 0.170 0.000 0.959 242 R CB -0.392 30.000 30.300 0.153 0.000 0.856 242 R HN 0.745 nan 8.270 nan 0.000 0.437 243 E N 0.646 120.921 120.200 0.126 0.000 2.085 243 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 243 E C 1.618 178.250 176.600 0.053 0.000 0.994 243 E CA 1.552 58.001 56.400 0.081 0.000 0.801 243 E CB -0.199 29.527 29.700 0.044 0.000 0.743 243 E HN 0.379 nan 8.360 nan 0.000 0.453 244 D N 0.029 120.454 120.400 0.041 0.000 2.117 244 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 244 D C 1.837 178.125 176.300 -0.019 0.000 0.987 244 D CA 1.476 55.477 54.000 0.003 0.000 0.829 244 D CB -0.317 40.476 40.800 -0.013 0.000 0.961 244 D HN 0.211 nan 8.370 nan 0.000 0.460 245 A N 1.334 124.187 122.820 0.054 0.000 1.877 245 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 245 A C 2.374 180.055 177.584 0.162 0.000 1.186 245 A CA 2.437 54.517 52.037 0.071 0.000 0.620 245 A CB -0.829 18.377 19.000 0.344 0.000 0.822 245 A HN 0.240 nan 8.150 nan 0.000 0.443 246 A N -0.308 122.644 122.820 0.219 0.000 1.908 246 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 246 A C 2.049 179.560 177.584 -0.122 0.000 1.181 246 A CA 2.047 54.006 52.037 -0.129 0.000 0.627 246 A CB -0.613 18.261 19.000 -0.209 0.000 0.818 246 A HN 0.717 nan 8.150 nan 0.000 0.445 247 E N -0.708 119.446 120.200 -0.078 0.000 2.110 247 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 247 E C 1.892 178.430 176.600 -0.104 0.000 0.988 247 E CA 1.270 57.623 56.400 -0.079 0.000 0.804 247 E CB -0.199 29.472 29.700 -0.050 0.000 0.745 247 E HN 0.494 nan 8.360 nan 0.000 0.458 248 L N -0.136 120.976 121.223 -0.185 0.000 1.988 248 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 248 L C 1.948 178.687 176.870 -0.219 0.000 1.071 248 L CA 1.703 56.367 54.840 -0.292 0.000 0.744 248 L CB -0.499 41.218 42.059 -0.571 0.000 0.893 248 L HN 0.126 nan 8.230 nan 0.000 0.433 249 F N -0.592 119.347 119.950 -0.018 0.000 2.367 249 F HA 0.011 4.538 4.527 -0.000 0.000 0.298 249 F C 2.654 178.416 175.800 -0.064 0.000 1.094 249 F CA 0.928 58.916 58.000 -0.021 0.000 1.409 249 F CB -1.373 37.701 39.000 0.123 0.000 1.064 249 F HN 0.012 nan 8.300 nan 0.000 0.528 250 S N -0.218 115.505 115.700 0.039 0.000 2.423 250 S HA -0.268 4.202 4.470 -0.000 0.000 0.238 250 S C 1.854 176.442 174.600 -0.020 0.000 1.028 250 S CA 1.358 59.530 58.200 -0.047 0.000 1.000 250 S CB -0.429 62.710 63.200 -0.102 0.000 0.797 250 S HN 0.529 nan 8.310 nan 0.000 0.487 251 Q N -0.288 119.509 119.800 -0.006 0.000 2.432 251 Q HA 0.181 4.521 4.340 -0.000 0.000 0.205 251 Q C 1.650 177.656 176.000 0.009 0.000 0.945 251 Q CA 0.481 56.279 55.803 -0.008 0.000 0.924 251 Q CB -0.008 28.720 28.738 -0.017 0.000 1.016 251 Q HN 0.505 nan 8.270 nan 0.000 0.503 252 L N 0.008 121.251 121.223 0.034 0.000 2.408 252 L HA 0.083 4.423 4.340 -0.000 0.000 0.215 252 L C 1.155 178.038 176.870 0.023 0.000 1.081 252 L CA 0.255 55.117 54.840 0.038 0.000 0.840 252 L CB 0.085 42.186 42.059 0.071 0.000 1.002 252 L HN 0.137 nan 8.230 nan 0.000 0.468 253 T N -2.282 112.282 114.554 0.016 0.000 2.909 253 T HA 0.355 4.704 4.350 -0.000 0.000 0.289 253 T C 1.073 175.767 174.700 -0.010 0.000 1.005 253 T CA -0.561 61.539 62.100 0.000 0.000 1.084 253 T CB 1.889 70.751 68.868 -0.010 0.000 0.975 253 T HN -0.018 nan 8.240 nan 0.000 0.509 254 L N 0.781 121.997 121.223 -0.011 0.000 2.127 254 L HA 0.244 4.584 4.340 -0.000 0.000 0.203 254 L C 1.208 178.066 176.870 -0.022 0.000 1.080 254 L CA 0.317 55.148 54.840 -0.014 0.000 0.768 254 L CB -0.378 41.675 42.059 -0.010 0.000 0.924 254 L HN 0.529 nan 8.230 nan 0.000 0.444 255 L N 1.403 122.612 121.223 -0.024 0.000 2.482 255 L HA 0.067 4.407 4.340 -0.000 0.000 0.273 255 L C -1.707 175.137 176.870 -0.044 0.000 1.228 255 L CA -1.384 53.438 54.840 -0.031 0.000 0.827 255 L CB -0.217 41.824 42.059 -0.029 0.000 1.099 255 L HN -0.070 nan 8.230 nan 0.000 0.494 256 P HA 0.177 nan 4.420 nan 0.000 0.226 256 P C -0.816 176.428 177.300 -0.092 0.000 1.783 256 P CA 0.245 63.307 63.100 -0.063 0.000 0.980 256 P CB -0.591 31.078 31.700 -0.053 0.000 1.967 257 I N -2.465 118.039 120.570 -0.111 0.000 2.865 257 I HA 0.588 4.758 4.170 -0.000 0.000 0.302 257 I C -2.281 173.688 176.117 -0.247 0.000 1.140 257 I CA -3.089 58.106 61.300 -0.174 0.000 1.021 257 I CB 3.005 40.932 38.000 -0.121 0.000 1.233 257 I HN -0.360 nan 8.210 nan 0.000 0.427 258 P HA 0.167 nan 4.420 nan 0.000 0.234 258 P C -0.974 176.110 177.300 -0.360 0.000 1.175 258 P CA 0.934 63.647 63.100 -0.644 0.000 0.801 258 P CB 0.132 30.992 31.700 -1.401 0.000 0.891 259 W N -1.352 119.956 121.300 0.013 0.000 3.002 259 W HA 0.417 5.077 4.660 -0.000 0.000 0.346 259 W C -1.244 175.257 176.519 -0.031 0.000 1.158 259 W CA -1.449 55.875 57.345 -0.036 0.000 1.150 259 W CB -0.236 29.186 29.460 -0.064 0.000 1.446 259 W HN -0.178 nan 8.180 nan 0.000 0.564 260 V N -0.874 119.205 119.914 0.275 0.000 3.295 260 V HA 0.690 4.810 4.120 -0.000 0.000 0.308 260 V C 0.119 176.330 176.094 0.196 0.000 1.068 260 V CA -0.592 61.814 62.300 0.177 0.000 1.062 260 V CB 1.232 33.106 31.823 0.086 0.000 1.162 260 V HN 0.588 nan 8.190 nan 0.000 0.456 261 E N 1.837 122.110 120.200 0.123 0.000 2.250 261 E HA 0.383 4.733 4.350 -0.000 0.000 0.265 261 E C -1.908 174.706 176.600 0.023 0.000 1.033 261 E CA -2.272 54.173 56.400 0.075 0.000 0.888 261 E CB 1.264 31.006 29.700 0.070 0.000 1.151 261 E HN 0.549 nan 8.360 nan 0.000 0.412 262 P HA -0.119 nan 4.420 nan 0.000 0.218 262 P C 0.681 177.978 177.300 -0.006 0.000 1.149 262 P CA 1.207 64.284 63.100 -0.039 0.000 0.817 262 P CB 0.438 32.084 31.700 -0.091 0.000 0.785 263 E N 0.039 120.243 120.200 0.007 0.000 2.118 263 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 263 E C 1.831 178.459 176.600 0.047 0.000 0.992 263 E CA 1.211 57.627 56.400 0.027 0.000 0.804 263 E CB -0.798 28.916 29.700 0.023 0.000 0.741 263 E HN 0.334 nan 8.360 nan 0.000 0.458 264 D N -0.232 120.194 120.400 0.044 0.000 2.144 264 D HA -0.119 4.521 4.640 -0.000 0.000 0.199 264 D C 1.947 178.285 176.300 0.063 0.000 0.984 264 D CA 1.037 55.063 54.000 0.044 0.000 0.834 264 D CB 0.020 40.844 40.800 0.039 0.000 0.955 264 D HN 0.089 nan 8.370 nan 0.000 0.465 265 V N 1.044 121.005 119.914 0.079 0.000 2.358 265 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 265 V C 2.563 178.761 176.094 0.174 0.000 1.047 265 V CA 1.412 63.785 62.300 0.121 0.000 1.035 265 V CB -0.463 31.443 31.823 0.138 0.000 0.658 265 V HN 0.106 nan 8.190 nan 0.000 0.452 266 S N 0.657 116.478 115.700 0.201 0.000 2.382 266 S HA -0.173 4.297 4.470 -0.000 0.000 0.228 266 S C 1.880 176.567 174.600 0.146 0.000 1.027 266 S CA 1.347 59.697 58.200 0.251 0.000 0.991 266 S CB -0.467 62.872 63.200 0.231 0.000 0.823 266 S HN 0.614 nan 8.310 nan 0.000 0.469 267 N N 2.290 121.056 118.700 0.109 0.000 2.104 267 N HA -0.059 4.681 4.740 -0.000 0.000 0.190 267 N C 1.788 177.378 175.510 0.133 0.000 1.024 267 N CA 1.388 54.497 53.050 0.097 0.000 0.853 267 N CB -0.699 37.822 38.487 0.058 0.000 1.008 267 N HN 0.440 nan 8.380 nan 0.000 0.424 268 A N 0.693 123.587 122.820 0.124 0.000 1.902 268 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 268 A C 2.516 180.214 177.584 0.189 0.000 1.181 268 A CA 1.280 53.419 52.037 0.170 0.000 0.623 268 A CB -0.795 18.277 19.000 0.120 0.000 0.818 268 A HN 0.102 nan 8.150 nan 0.000 0.443 269 V N -0.085 119.891 119.914 0.103 0.000 2.287 269 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 269 V C 3.043 179.167 176.094 0.051 0.000 1.053 269 V CA 2.075 64.392 62.300 0.029 0.000 1.027 269 V CB -1.223 30.540 31.823 -0.100 0.000 0.646 269 V HN 0.615 nan 8.190 nan 0.000 0.447 270 A N -1.309 121.565 122.820 0.090 0.000 1.969 270 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 270 A C 1.934 179.587 177.584 0.115 0.000 1.169 270 A CA 1.715 53.801 52.037 0.081 0.000 0.635 270 A CB -0.787 18.267 19.000 0.091 0.000 0.810 270 A HN 0.739 nan 8.150 nan 0.000 0.445 271 W N 0.698 121.995 121.300 -0.004 0.000 2.379 271 W HA -0.097 4.563 4.660 -0.000 0.000 0.307 271 W C 1.681 178.195 176.519 -0.008 0.000 1.200 271 W CA 1.666 59.008 57.345 -0.006 0.000 1.297 271 W CB -0.395 29.065 29.460 -0.001 0.000 1.140 271 W HN 0.228 nan 8.180 nan 0.000 0.507 272 L N 0.800 121.985 121.223 -0.065 0.000 2.129 272 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 272 L C 2.534 179.261 176.870 -0.239 0.000 1.087 272 L CA 1.491 56.188 54.840 -0.239 0.000 0.757 272 L CB -1.244 40.794 42.059 -0.035 0.000 0.896 272 L HN 0.140 nan 8.230 nan 0.000 0.434 273 A N -0.690 122.043 122.820 -0.146 0.000 2.167 273 A HA -0.007 4.313 4.320 -0.000 0.000 0.214 273 A C 1.363 178.859 177.584 -0.146 0.000 1.151 273 A CA 0.729 52.696 52.037 -0.117 0.000 0.735 273 A CB -0.326 18.636 19.000 -0.064 0.000 0.802 273 A HN 0.461 nan 8.150 nan 0.000 0.467 274 S N -0.887 114.685 115.700 -0.213 0.000 2.654 274 S HA 0.341 4.811 4.470 -0.000 0.000 0.283 274 S C 0.157 174.602 174.600 -0.257 0.000 1.180 274 S CA -0.178 57.906 58.200 -0.194 0.000 1.021 274 S CB 1.063 64.167 63.200 -0.159 0.000 1.018 274 S HN 0.174 nan 8.310 nan 0.000 0.532 275 D N 0.840 121.127 120.400 -0.189 0.000 2.218 275 D HA -0.059 4.581 4.640 -0.000 0.000 0.204 275 D C 1.636 177.786 176.300 -0.251 0.000 0.976 275 D CA 0.980 54.856 54.000 -0.206 0.000 0.853 275 D CB -0.071 40.642 40.800 -0.145 0.000 0.939 275 D HN 0.617 nan 8.370 nan 0.000 0.481 276 E N -0.066 119.999 120.200 -0.226 0.000 2.267 276 E HA -0.109 4.241 4.350 -0.000 0.000 0.197 276 E C 1.088 177.479 176.600 -0.347 0.000 0.998 276 E CA 0.856 57.156 56.400 -0.167 0.000 0.830 276 E CB 0.008 29.734 29.700 0.043 0.000 0.751 276 E HN 0.269 nan 8.360 nan 0.000 0.491 277 A N 1.035 123.476 122.820 -0.631 0.000 2.606 277 A HA 0.113 4.433 4.320 -0.000 0.000 0.290 277 A C 1.646 178.966 177.584 -0.440 0.000 1.174 277 A CA -0.278 51.286 52.037 -0.790 0.000 0.958 277 A CB -0.138 17.962 19.000 -1.500 0.000 1.194 277 A HN 0.160 nan 8.150 nan 0.000 0.526 278 R N -1.207 119.058 120.500 -0.393 0.000 2.170 278 R HA -0.160 4.180 4.340 -0.000 0.000 0.242 278 R C 0.344 176.550 176.300 -0.156 0.000 1.145 278 R CA 1.846 57.740 56.100 -0.344 0.000 0.984 278 R CB -0.474 29.516 30.300 -0.517 0.000 0.869 278 R HN 0.406 nan 8.270 nan 0.000 0.455 279 Y N 0.832 121.080 120.300 -0.088 0.000 2.507 279 Y HA 0.371 4.921 4.550 0.000 0.000 0.254 279 Y C 0.296 176.193 175.900 -0.005 0.000 1.171 279 Y CA -1.847 56.226 58.100 -0.045 0.000 1.238 279 Y CB 0.465 38.910 38.460 -0.026 0.000 1.148 279 Y HN -0.074 nan 8.280 nan 0.000 0.525 280 I N 1.334 121.959 120.570 0.091 0.000 2.452 280 I HA 0.116 4.286 4.170 -0.000 0.000 0.287 280 I C -0.204 176.010 176.117 0.162 0.000 1.079 280 I CA 0.217 61.572 61.300 0.093 0.000 1.387 280 I CB -0.352 37.648 38.000 -0.001 0.000 1.404 280 I HN 0.196 nan 8.210 nan 0.000 0.522 281 H N 3.620 122.719 119.070 0.049 0.000 3.099 281 H HA 0.494 5.050 4.556 -0.000 0.000 0.342 281 H C 0.445 175.801 175.328 0.047 0.000 1.054 281 H CA 0.229 56.305 56.048 0.047 0.000 1.328 281 H CB 1.506 31.294 29.762 0.043 0.000 1.876 281 H HN 0.728 nan 8.280 nan 0.000 0.495 282 G N 2.351 110.982 108.800 -0.282 0.000 2.159 282 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.256 282 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.256 282 G C 0.274 175.137 174.900 -0.061 0.000 0.977 282 G CA 0.211 45.192 45.100 -0.197 0.000 0.652 282 G HN 1.009 nan 8.290 nan 0.000 0.531 283 A N -0.247 122.569 122.820 -0.007 0.000 2.316 283 A HA 0.919 5.239 4.320 -0.000 0.000 0.284 283 A C 0.518 178.120 177.584 0.028 0.000 1.115 283 A CA 0.633 52.688 52.037 0.029 0.000 0.812 283 A CB 1.205 20.249 19.000 0.073 0.000 1.064 283 A HN 2.032 nan 8.150 nan 0.000 0.489 284 A N 2.625 125.457 122.820 0.020 0.000 2.267 284 A HA 0.627 4.947 4.320 -0.000 0.000 0.315 284 A C -0.499 177.103 177.584 0.030 0.000 1.297 284 A CA -0.315 51.732 52.037 0.016 0.000 0.865 284 A CB 0.000 18.988 19.000 -0.021 0.000 1.165 284 A HN 0.692 nan 8.150 nan 0.000 0.513 285 I N 5.204 125.803 120.570 0.050 0.000 2.328 285 I HA 0.288 4.458 4.170 -0.000 0.000 0.287 285 I C -2.156 173.983 176.117 0.036 0.000 1.012 285 I CA -2.168 59.166 61.300 0.055 0.000 1.195 285 I CB 1.988 40.046 38.000 0.096 0.000 1.350 285 I HN 0.434 nan 8.210 nan 0.000 0.464 286 P HA 0.102 nan 4.420 nan 0.000 0.276 286 P C -0.480 176.828 177.300 0.014 0.000 1.230 286 P CA -0.150 62.957 63.100 0.011 0.000 0.776 286 P CB 1.506 33.208 31.700 0.003 0.000 0.888 287 V N 4.032 123.957 119.914 0.018 0.000 2.235 287 V HA 0.192 4.312 4.120 -0.000 0.000 0.266 287 V C 0.307 176.411 176.094 0.017 0.000 1.055 287 V CA -0.006 62.306 62.300 0.019 0.000 0.844 287 V CB 0.409 32.252 31.823 0.033 0.000 1.097 287 V HN 0.692 nan 8.190 nan 0.000 0.453 288 D N 1.505 121.911 120.400 0.010 0.000 2.523 288 D HA 0.124 4.764 4.640 -0.000 0.000 0.269 288 D C 1.259 177.563 176.300 0.007 0.000 1.374 288 D CA 0.375 54.380 54.000 0.009 0.000 0.820 288 D CB 0.094 40.896 40.800 0.003 0.000 1.211 288 D HN 0.599 nan 8.370 nan 0.000 0.502 289 G N 0.534 109.336 108.800 0.003 0.000 2.296 289 G HA2 0.003 3.963 3.960 -0.000 0.000 0.282 289 G HA3 0.003 3.963 3.960 -0.000 0.000 0.282 289 G C 1.303 176.199 174.900 -0.006 0.000 1.014 289 G CA 1.032 46.130 45.100 -0.005 0.000 0.812 289 G HN 1.516 nan 8.290 nan 0.000 0.508 290 G N -1.792 107.006 108.800 -0.004 0.000 2.176 290 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.232 290 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.232 290 G C 1.134 176.035 174.900 0.001 0.000 0.986 290 G CA 1.155 46.253 45.100 -0.003 0.000 0.643 290 G HN 0.898 nan 8.290 nan 0.000 0.522 291 Q N -0.184 119.618 119.800 0.004 0.000 2.082 291 Q HA -0.133 4.207 4.340 -0.000 0.000 0.211 291 Q C 2.580 178.586 176.000 0.010 0.000 1.002 291 Q CA 1.909 57.718 55.803 0.008 0.000 0.868 291 Q CB -0.232 28.511 28.738 0.008 0.000 0.931 291 Q HN 0.661 nan 8.270 nan 0.000 0.414 292 L N -0.535 120.692 121.223 0.007 0.000 2.376 292 L HA -0.054 4.286 4.340 -0.000 0.000 0.219 292 L C 1.998 178.873 176.870 0.008 0.000 1.133 292 L CA 0.448 55.293 54.840 0.008 0.000 0.816 292 L CB -0.188 41.873 42.059 0.002 0.000 0.933 292 L HN 0.175 nan 8.230 nan 0.000 0.449 293 A N -0.567 122.257 122.820 0.005 0.000 2.275 293 A HA 0.018 4.338 4.320 -0.000 0.000 0.212 293 A C 1.205 178.793 177.584 0.006 0.000 1.201 293 A CA -0.257 51.783 52.037 0.005 0.000 0.843 293 A CB -0.177 18.824 19.000 0.001 0.000 0.873 293 A HN 0.218 nan 8.150 nan 0.000 0.492 294 R N 0.933 121.437 120.500 0.007 0.000 2.449 294 R HA 0.385 4.725 4.340 -0.000 0.000 0.296 294 R C 0.563 176.869 176.300 0.009 0.000 1.047 294 R CA 0.318 56.423 56.100 0.007 0.000 1.018 294 R CB 0.330 30.635 30.300 0.009 0.000 0.962 294 R HN 0.336 nan 8.270 nan 0.000 0.428 295 A N 0.000 122.824 122.820 0.007 0.000 2.254 295 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 295 A CA 0.000 52.042 52.037 0.008 0.000 0.836 295 A CB 0.000 19.003 19.000 0.005 0.000 0.831 295 A HN 0.000 nan 8.150 nan 0.000 0.486