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 3mqt_1_J DATA FIRST_RESID 5 DATA SEQUENCE ANIVSVEFIP VNVAXXXXSE NTVIVKVTDE NGVYGLGEAD GPPECMKAFS DATA SEQUENCE EIENEHKWLN NIKEAVIGRD PLEFRANYNR MYDTTKWIGM RGLGLFAISG DATA SEQUENCE IDMALYDLAG KQLGVPAYKL MGGAQKAQLT PYFTLYPSVA ADATLSEIVE DATA SEQUENCE AYKPLIAKAK ERGAKAVKVC IIPNDKVSDK EIVAYLRELR EVIGWDMDMM DATA SEQUENCE VDCLYRWTDW QKARWTFRQL EDIDLYFIEA CLQHDDLIGH QKLAAAINTR DATA SEQUENCE LCGAEMSTTR FEAQEWLEKT GISVVQSDYN RCGGVTELLR IMDICEHHNA DATA SEQUENCE QLMPHNWKTG ITAAAARHFG IVCHISEYVE YLHPDFWNGT LTQQLTLNEP DATA SEQUENCE KIIDGAIEVS DKPGLGIELN IEFVEQVTGH KF 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.573 177.584 -0.019 0.000 1.274 5 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 5 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 6 N N 0.391 119.082 118.700 -0.015 0.000 2.467 6 N HA 0.465 5.207 4.740 0.002 0.000 0.262 6 N C -0.049 175.458 175.510 -0.004 0.000 1.234 6 N CA -0.149 52.892 53.050 -0.015 0.000 0.952 6 N CB 0.477 38.956 38.487 -0.013 0.000 1.158 6 N HN 0.629 nan 8.380 nan 0.000 0.463 7 I N 1.003 121.572 120.570 -0.001 0.000 2.588 7 I HA -0.048 4.123 4.170 0.002 0.000 0.283 7 I C 1.334 177.459 176.117 0.014 0.000 1.119 7 I CA -0.092 61.216 61.300 0.014 0.000 1.419 7 I CB 0.743 38.756 38.000 0.022 0.000 1.394 7 I HN 0.232 nan 8.210 nan 0.000 0.562 8 V N 3.788 123.713 119.914 0.019 0.000 3.212 8 V HA 0.094 4.215 4.120 0.002 0.000 0.244 8 V C 0.435 176.538 176.094 0.015 0.000 1.151 8 V CA 0.799 63.107 62.300 0.013 0.000 1.119 8 V CB 0.473 32.302 31.823 0.011 0.000 0.838 8 V HN 0.897 nan 8.190 nan 0.000 0.470 9 S N -1.286 114.429 115.700 0.025 0.000 2.588 9 S HA 0.767 5.239 4.470 0.002 0.000 0.269 9 S C -1.387 173.244 174.600 0.051 0.000 1.157 9 S CA -0.617 57.599 58.200 0.027 0.000 0.824 9 S CB 2.508 65.714 63.200 0.010 0.000 1.126 9 S HN -0.095 nan 8.310 nan 0.000 0.464 10 V N 0.879 120.834 119.914 0.068 0.000 2.733 10 V HA 0.669 4.790 4.120 0.002 0.000 0.306 10 V C -0.959 175.226 176.094 0.152 0.000 1.084 10 V CA -0.360 62.015 62.300 0.126 0.000 0.905 10 V CB 1.661 33.587 31.823 0.170 0.000 1.010 10 V HN 1.014 nan 8.190 nan 0.000 0.424 11 E N 3.516 123.823 120.200 0.177 0.000 2.265 11 E HA 0.488 4.839 4.350 0.002 0.000 0.262 11 E C -1.678 175.089 176.600 0.278 0.000 0.889 11 E CA -0.484 56.018 56.400 0.170 0.000 0.789 11 E CB 1.427 31.140 29.700 0.022 0.000 1.221 11 E HN 0.585 nan 8.360 nan 0.000 0.414 12 F N 4.838 124.813 119.950 0.041 0.000 2.424 12 F HA 0.389 4.917 4.527 0.002 0.000 0.356 12 F C 0.344 176.176 175.800 0.053 0.000 1.110 12 F CA -0.565 57.473 58.000 0.063 0.000 1.161 12 F CB 0.810 39.861 39.000 0.086 0.000 1.115 12 F HN 0.331 nan 8.300 nan 0.000 0.507 13 I N 6.180 126.845 120.570 0.159 0.000 2.464 13 I HA 0.255 4.426 4.170 0.002 0.000 0.277 13 I C -2.485 173.698 176.117 0.110 0.000 1.040 13 I CA -2.250 59.124 61.300 0.122 0.000 1.153 13 I CB 1.261 39.328 38.000 0.112 0.000 1.274 13 I HN 0.260 nan 8.210 nan 0.000 0.469 14 P HA 0.073 nan 4.420 nan 0.000 0.267 14 P C -0.608 176.736 177.300 0.073 0.000 1.205 14 P CA -0.021 63.137 63.100 0.097 0.000 0.765 14 P CB 0.806 32.563 31.700 0.095 0.000 0.828 15 V N 4.891 124.847 119.914 0.070 0.000 2.325 15 V HA 0.296 4.417 4.120 0.002 0.000 0.280 15 V C -0.068 176.063 176.094 0.062 0.000 1.016 15 V CA -0.396 61.940 62.300 0.059 0.000 0.818 15 V CB 0.936 32.806 31.823 0.078 0.000 1.019 15 V HN 0.503 nan 8.190 nan 0.000 0.434 16 N N 3.670 122.396 118.700 0.044 0.000 2.443 16 N HA 0.522 5.263 4.740 0.002 0.000 0.269 16 N C -0.890 174.642 175.510 0.036 0.000 0.985 16 N CA -0.101 52.978 53.050 0.048 0.000 0.921 16 N CB 2.270 40.783 38.487 0.044 0.000 1.195 16 N HN 0.357 nan 8.380 nan 0.000 0.492 17 V N 1.905 121.855 119.914 0.059 0.000 2.532 17 V HA 0.627 4.748 4.120 0.002 0.000 0.295 17 V C 0.849 176.974 176.094 0.051 0.000 1.041 17 V CA -0.906 61.429 62.300 0.057 0.000 0.926 17 V CB 1.360 33.250 31.823 0.111 0.000 0.992 17 V HN 0.739 nan 8.190 nan 0.000 0.457 24 E N 1.849 122.125 120.200 0.126 0.000 2.186 24 E HA 0.627 4.978 4.350 0.002 0.000 0.255 24 E C -0.696 175.969 176.600 0.109 0.000 0.881 24 E CA -0.285 56.196 56.400 0.135 0.000 0.752 24 E CB 0.560 30.338 29.700 0.130 0.000 1.176 24 E HN 0.778 nan 8.360 nan 0.000 0.421 25 N N 1.303 120.065 118.700 0.103 0.000 2.598 25 N HA 0.537 5.278 4.740 0.002 0.000 0.263 25 N C -1.390 174.164 175.510 0.075 0.000 1.254 25 N CA -0.780 52.322 53.050 0.087 0.000 0.863 25 N CB 2.194 40.729 38.487 0.081 0.000 1.586 25 N HN 0.204 nan 8.380 nan 0.000 0.491 26 T N -0.506 114.088 114.554 0.067 0.000 2.812 26 T HA 0.634 4.986 4.350 0.002 0.000 0.294 26 T C -1.814 172.918 174.700 0.054 0.000 1.159 26 T CA -0.564 61.566 62.100 0.050 0.000 1.008 26 T CB 1.237 70.122 68.868 0.029 0.000 1.289 26 T HN 0.368 nan 8.240 nan 0.000 0.514 27 V N 3.332 123.267 119.914 0.035 0.000 2.326 27 V HA 0.483 4.605 4.120 0.002 0.000 0.281 27 V C -0.014 176.051 176.094 -0.049 0.000 1.015 27 V CA -0.714 61.602 62.300 0.026 0.000 0.823 27 V CB 0.877 32.734 31.823 0.057 0.000 1.009 27 V HN 0.712 nan 8.190 nan 0.000 0.436 28 I N 4.851 125.412 120.570 -0.015 0.000 2.441 28 I HA 0.248 4.419 4.170 0.002 0.000 0.287 28 I C -0.140 175.908 176.117 -0.116 0.000 1.049 28 I CA -0.187 61.098 61.300 -0.025 0.000 1.381 28 I CB 1.429 39.471 38.000 0.070 0.000 1.409 28 I HN 0.265 nan 8.210 nan 0.000 0.523 29 V N 7.375 127.182 119.914 -0.178 0.000 2.347 29 V HA 0.279 4.401 4.120 0.002 0.000 0.280 29 V C 0.086 176.152 176.094 -0.047 0.000 1.021 29 V CA -0.670 61.475 62.300 -0.258 0.000 0.847 29 V CB 1.328 32.907 31.823 -0.406 0.000 0.990 29 V HN 0.612 nan 8.190 nan 0.000 0.444 30 K N 4.345 124.740 120.400 -0.008 0.000 2.307 30 K HA 0.703 5.025 4.320 0.002 0.000 0.263 30 K C -1.475 175.156 176.600 0.051 0.000 0.973 30 K CA -0.462 55.835 56.287 0.017 0.000 0.846 30 K CB 1.853 34.276 32.500 -0.129 0.000 1.100 30 K HN 0.481 nan 8.250 nan 0.000 0.438 31 V N 3.563 123.543 119.914 0.109 0.000 2.448 31 V HA 0.352 4.473 4.120 0.002 0.000 0.295 31 V C -0.494 175.679 176.094 0.131 0.000 1.025 31 V CA -0.636 61.730 62.300 0.111 0.000 0.859 31 V CB 1.806 33.699 31.823 0.116 0.000 0.988 31 V HN 0.840 nan 8.190 nan 0.000 0.431 32 T N 3.761 118.371 114.554 0.093 0.000 2.829 32 T HA 0.498 4.850 4.350 0.002 0.000 0.280 32 T C -0.553 174.186 174.700 0.064 0.000 0.999 32 T CA -0.642 61.519 62.100 0.101 0.000 0.983 32 T CB 1.594 70.504 68.868 0.070 0.000 0.968 32 T HN 0.891 nan 8.240 nan 0.000 0.446 33 D N 0.923 121.358 120.400 0.058 0.000 2.478 33 D HA 0.236 4.877 4.640 0.002 0.000 0.263 33 D C 0.983 177.298 176.300 0.025 0.000 1.153 33 D CA -0.785 53.234 54.000 0.031 0.000 1.038 33 D CB 0.643 41.454 40.800 0.018 0.000 1.120 33 D HN 0.476 nan 8.370 nan 0.000 0.564 34 E N -0.908 119.300 120.200 0.013 0.000 2.160 34 E HA -0.164 4.187 4.350 0.002 0.000 0.195 34 E C 0.944 177.552 176.600 0.012 0.000 0.991 34 E CA 0.989 57.395 56.400 0.010 0.000 0.810 34 E CB -0.134 29.569 29.700 0.003 0.000 0.742 34 E HN 0.371 nan 8.360 nan 0.000 0.466 35 N N -0.472 118.236 118.700 0.013 0.000 2.398 35 N HA 0.004 4.745 4.740 0.002 0.000 0.188 35 N C 1.010 176.536 175.510 0.026 0.000 1.122 35 N CA 0.947 54.006 53.050 0.014 0.000 0.866 35 N CB 1.128 39.619 38.487 0.007 0.000 0.970 35 N HN 0.289 nan 8.380 nan 0.000 0.462 36 G N 0.019 108.843 108.800 0.039 0.000 2.157 36 G HA2 -0.271 3.691 3.960 0.002 0.000 0.248 36 G HA3 -0.271 3.691 3.960 0.002 0.000 0.248 36 G C 0.023 174.985 174.900 0.103 0.000 0.979 36 G CA 0.146 45.288 45.100 0.070 0.000 0.650 36 G HN 0.190 nan 8.290 nan 0.000 0.529 37 V N 1.195 121.139 119.914 0.050 0.000 2.686 37 V HA 0.575 4.697 4.120 0.002 0.000 0.295 37 V C 0.383 176.512 176.094 0.058 0.000 1.055 37 V CA 0.324 62.618 62.300 -0.009 0.000 1.050 37 V CB 0.504 32.298 31.823 -0.047 0.000 0.984 37 V HN 0.670 nan 8.190 nan 0.000 0.482 38 Y N 1.707 122.025 120.300 0.030 0.000 2.576 38 Y HA 0.916 5.467 4.550 0.002 0.000 0.346 38 Y C 0.044 175.975 175.900 0.052 0.000 1.018 38 Y CA -1.276 56.844 58.100 0.033 0.000 1.050 38 Y CB 1.725 40.198 38.460 0.021 0.000 1.280 38 Y HN 0.703 nan 8.280 nan 0.000 0.474 39 G N 1.939 110.899 108.800 0.267 0.000 2.453 39 G HA2 0.658 4.620 3.960 0.002 0.000 0.323 39 G HA3 0.658 4.620 3.960 0.002 0.000 0.323 39 G C -1.915 173.148 174.900 0.271 0.000 1.198 39 G CA -1.207 44.013 45.100 0.200 0.000 0.959 39 G HN 0.749 nan 8.290 nan 0.000 0.482 40 L N 0.993 122.347 121.223 0.219 0.000 2.341 40 L HA 0.779 5.120 4.340 0.002 0.000 0.278 40 L C 0.648 177.576 176.870 0.097 0.000 1.005 40 L CA -0.639 54.309 54.840 0.179 0.000 0.818 40 L CB 2.153 44.335 42.059 0.205 0.000 1.259 40 L HN 0.736 nan 8.230 nan 0.000 0.418 41 G N 1.691 110.524 108.800 0.055 0.000 2.798 41 G HA2 0.751 4.713 3.960 0.002 0.000 0.286 41 G HA3 0.751 4.713 3.960 0.002 0.000 0.286 41 G C -1.732 173.149 174.900 -0.031 0.000 1.389 41 G CA -0.395 44.715 45.100 0.017 0.000 0.894 41 G HN 0.613 nan 8.290 nan 0.000 0.488 42 E N -1.356 118.817 120.200 -0.044 0.000 2.340 42 E HA 0.679 5.031 4.350 0.002 0.000 0.273 42 E C -0.893 175.670 176.600 -0.062 0.000 0.891 42 E CA -1.177 55.181 56.400 -0.070 0.000 0.757 42 E CB 2.319 31.993 29.700 -0.044 0.000 1.231 42 E HN 0.743 nan 8.360 nan 0.000 0.439 43 A N 2.034 124.806 122.820 -0.080 0.000 2.340 43 A HA 0.439 4.760 4.320 0.002 0.000 0.331 43 A C -0.673 176.914 177.584 0.006 0.000 1.140 43 A CA -0.712 51.322 52.037 -0.005 0.000 0.801 43 A CB 1.346 20.371 19.000 0.041 0.000 1.234 43 A HN 0.707 nan 8.150 nan 0.000 0.469 44 D N 0.029 120.389 120.400 -0.068 0.000 2.360 44 D HA 0.517 5.158 4.640 0.002 0.000 0.242 44 D C 0.664 176.989 176.300 0.042 0.000 1.184 44 D CA 1.766 55.658 54.000 -0.180 0.000 0.930 44 D CB 0.905 41.326 40.800 -0.631 0.000 1.161 44 D HN 1.384 nan 8.370 nan 0.000 0.447 45 G N 0.782 109.625 108.800 0.071 0.000 2.515 45 G HA2 -0.001 3.961 3.960 0.002 0.000 0.686 45 G HA3 -0.001 3.961 3.960 0.002 0.000 0.686 45 G C -2.836 172.157 174.900 0.155 0.000 1.274 45 G CA -0.901 44.342 45.100 0.239 0.000 0.874 45 G HN 0.493 nan 8.290 nan 0.000 0.631 46 P HA 0.274 nan 4.420 nan 0.000 0.266 46 P C -1.953 175.419 177.300 0.120 0.000 1.215 46 P CA -1.078 62.087 63.100 0.109 0.000 0.763 46 P CB 0.679 32.434 31.700 0.092 0.000 0.806 47 P HA -0.196 nan 4.420 nan 0.000 0.215 47 P C 1.425 178.808 177.300 0.137 0.000 1.157 47 P CA 1.635 64.811 63.100 0.127 0.000 0.874 47 P CB 0.017 31.778 31.700 0.102 0.000 0.790 48 E N -1.185 119.079 120.200 0.107 0.000 2.150 48 E HA -0.160 4.192 4.350 0.002 0.000 0.193 48 E C 2.180 178.842 176.600 0.102 0.000 0.985 48 E CA 0.803 57.261 56.400 0.096 0.000 0.814 48 E CB -1.291 28.452 29.700 0.070 0.000 0.752 48 E HN 0.258 nan 8.360 nan 0.000 0.466 49 C N 0.795 120.158 119.300 0.105 0.000 2.446 49 C HA -0.089 4.373 4.460 0.002 0.000 0.277 49 C C 2.540 177.617 174.990 0.145 0.000 1.275 49 C CA 0.518 59.601 59.018 0.108 0.000 1.727 49 C CB -0.688 27.108 27.740 0.093 0.000 2.010 49 C HN 0.307 nan 8.230 nan 0.000 0.486 50 M N 0.968 120.673 119.600 0.175 0.000 2.175 50 M HA -0.074 4.407 4.480 0.002 0.000 0.264 50 M C 2.100 178.541 176.300 0.235 0.000 1.063 50 M CA 1.572 57.018 55.300 0.242 0.000 1.119 50 M CB -1.573 31.230 32.600 0.338 0.000 1.377 50 M HN 0.535 nan 8.290 nan 0.000 0.415 51 K N 0.544 121.075 120.400 0.217 0.000 2.026 51 K HA -0.105 4.216 4.320 0.002 0.000 0.208 51 K C 2.030 178.645 176.600 0.024 0.000 1.048 51 K CA 1.681 58.048 56.287 0.134 0.000 0.929 51 K CB -0.110 32.477 32.500 0.145 0.000 0.713 51 K HN 0.190 nan 8.250 nan 0.000 0.439 52 A N 0.797 123.651 122.820 0.057 0.000 1.892 52 A HA -0.208 4.113 4.320 0.002 0.000 0.218 52 A C 2.074 179.658 177.584 0.000 0.000 1.188 52 A CA 1.696 53.748 52.037 0.025 0.000 0.631 52 A CB -1.005 18.023 19.000 0.047 0.000 0.822 52 A HN 0.564 nan 8.150 nan 0.000 0.447 53 F N 1.926 121.814 119.950 -0.102 0.000 2.126 53 F HA -0.226 4.302 4.527 0.002 0.000 0.299 53 F C 2.680 178.338 175.800 -0.236 0.000 1.096 53 F CA 2.163 60.083 58.000 -0.134 0.000 1.255 53 F CB -0.172 38.769 39.000 -0.099 0.000 0.997 53 F HN 0.321 nan 8.300 nan 0.000 0.479 54 S N -1.069 114.498 115.700 -0.221 0.000 2.555 54 S HA -0.097 4.374 4.470 0.002 0.000 0.230 54 S C 1.186 175.599 174.600 -0.312 0.000 0.978 54 S CA 1.085 58.988 58.200 -0.494 0.000 0.934 54 S CB -0.483 62.007 63.200 -1.184 0.000 0.766 54 S HN 0.639 nan 8.310 nan 0.000 0.533 55 E N 0.855 120.920 120.200 -0.226 0.000 2.624 55 E HA 0.337 4.688 4.350 0.002 0.000 0.210 55 E C 0.285 176.792 176.600 -0.154 0.000 0.997 55 E CA -0.377 55.929 56.400 -0.155 0.000 0.999 55 E CB 0.499 30.142 29.700 -0.095 0.000 1.040 55 E HN 0.791 nan 8.360 nan 0.000 0.469 56 I N -1.470 118.967 120.570 -0.221 0.000 3.004 56 I HA 0.269 4.440 4.170 0.002 0.000 0.287 56 I C 0.335 176.350 176.117 -0.170 0.000 1.144 56 I CA -0.713 60.464 61.300 -0.205 0.000 1.353 56 I CB 0.687 38.510 38.000 -0.295 0.000 1.417 56 I HN -0.251 nan 8.210 nan 0.000 0.602 57 E N 2.765 122.881 120.200 -0.139 0.000 2.249 57 E HA 0.261 4.612 4.350 0.002 0.000 0.280 57 E C -0.818 175.701 176.600 -0.135 0.000 1.016 57 E CA -0.467 55.864 56.400 -0.116 0.000 0.830 57 E CB 0.586 30.233 29.700 -0.088 0.000 1.081 57 E HN 0.532 nan 8.360 nan 0.000 0.395 58 N N 2.886 121.510 118.700 -0.127 0.000 2.353 58 N HA -0.053 4.688 4.740 0.002 0.000 0.248 58 N C 0.259 175.688 175.510 -0.136 0.000 1.240 58 N CA 0.582 53.547 53.050 -0.141 0.000 0.862 58 N CB 0.551 38.967 38.487 -0.118 0.000 1.086 58 N HN 0.589 nan 8.380 nan 0.000 0.453 59 E N 0.098 120.188 120.200 -0.182 0.000 2.475 59 E HA 0.041 4.392 4.350 0.002 0.000 0.205 59 E C -0.416 176.139 176.600 -0.074 0.000 0.822 59 E CA 0.154 56.470 56.400 -0.140 0.000 1.240 59 E CB 0.488 30.096 29.700 -0.153 0.000 1.222 59 E HN 0.854 nan 8.360 nan 0.000 0.581 60 H N -1.897 117.088 119.070 -0.142 0.000 2.863 60 H HA 0.322 4.879 4.556 0.002 0.000 0.274 60 H C 0.154 175.345 175.328 -0.228 0.000 1.457 60 H CA -0.735 55.206 56.048 -0.178 0.000 1.151 60 H CB 0.933 30.583 29.762 -0.186 0.000 1.844 60 H HN -0.175 nan 8.280 nan 0.000 0.562 61 K N -0.539 119.780 120.400 -0.134 0.000 2.113 61 K HA -0.091 4.230 4.320 0.002 0.000 0.208 61 K C -0.018 176.238 176.600 -0.574 0.000 1.047 61 K CA 1.979 57.945 56.287 -0.535 0.000 0.928 61 K CB 0.020 31.879 32.500 -1.069 0.000 0.716 61 K HN 0.620 nan 8.250 nan 0.000 0.446 62 W N 0.525 121.924 121.300 0.164 0.000 3.102 62 W HA 0.263 4.926 4.660 0.004 0.000 0.401 62 W C -0.370 176.105 176.519 -0.073 0.000 1.070 62 W CA -0.367 57.042 57.345 0.107 0.000 1.921 62 W CB 0.081 29.718 29.460 0.296 0.000 1.118 62 W HN -0.004 nan 8.180 nan 0.000 0.647 63 L N 2.758 123.806 121.223 -0.291 0.000 2.514 63 L HA 0.338 4.679 4.340 0.002 0.000 0.257 63 L C -0.887 175.800 176.870 -0.305 0.000 1.101 63 L CA 0.098 54.719 54.840 -0.365 0.000 0.911 63 L CB 0.221 41.851 42.059 -0.714 0.000 1.162 63 L HN -0.206 nan 8.230 nan 0.000 0.477 64 N N 1.920 120.501 118.700 -0.197 0.000 2.312 64 N HA 0.249 4.991 4.740 0.002 0.000 0.296 64 N C -0.912 174.489 175.510 -0.182 0.000 1.193 64 N CA -0.790 52.154 53.050 -0.176 0.000 0.773 64 N CB 2.033 40.440 38.487 -0.134 0.000 1.435 64 N HN 0.458 nan 8.380 nan 0.000 0.484 65 N N 1.395 119.989 118.700 -0.177 0.000 2.359 65 N HA -0.084 4.657 4.740 0.002 0.000 0.261 65 N C 1.121 176.553 175.510 -0.130 0.000 1.267 65 N CA 0.089 53.028 53.050 -0.186 0.000 0.864 65 N CB 0.711 39.111 38.487 -0.145 0.000 1.063 65 N HN 0.592 nan 8.380 nan 0.000 0.474 66 I N 4.701 125.193 120.570 -0.129 0.000 2.335 66 I HA -0.272 3.899 4.170 0.002 0.000 0.251 66 I C 1.851 177.980 176.117 0.020 0.000 1.129 66 I CA 1.386 62.678 61.300 -0.012 0.000 1.402 66 I CB 0.116 38.173 38.000 0.095 0.000 1.069 66 I HN 0.607 nan 8.210 nan 0.000 0.424 67 K N 0.350 120.748 120.400 -0.004 0.000 2.147 67 K HA -0.191 4.130 4.320 0.002 0.000 0.205 67 K C 1.741 178.350 176.600 0.016 0.000 1.049 67 K CA 1.489 57.794 56.287 0.029 0.000 0.936 67 K CB -0.200 32.308 32.500 0.014 0.000 0.722 67 K HN 0.468 nan 8.250 nan 0.000 0.446 68 E N 0.409 120.601 120.200 -0.013 0.000 2.478 68 E HA -0.057 4.294 4.350 0.002 0.000 0.198 68 E C 1.644 178.239 176.600 -0.008 0.000 1.046 68 E CA 0.306 56.696 56.400 -0.018 0.000 0.870 68 E CB 0.109 29.785 29.700 -0.040 0.000 0.818 68 E HN 0.321 nan 8.360 nan 0.000 0.527 69 A N 0.718 123.542 122.820 0.006 0.000 2.119 69 A HA -0.057 4.264 4.320 0.002 0.000 0.216 69 A C 2.189 179.791 177.584 0.030 0.000 1.152 69 A CA 1.050 53.098 52.037 0.019 0.000 0.708 69 A CB -0.001 19.018 19.000 0.032 0.000 0.805 69 A HN 0.232 nan 8.150 nan 0.000 0.460 70 V N -3.961 115.975 119.914 0.036 0.000 3.612 70 V HA 0.343 4.464 4.120 0.002 0.000 0.268 70 V C 0.487 176.596 176.094 0.025 0.000 1.365 70 V CA -0.599 61.724 62.300 0.038 0.000 1.044 70 V CB -0.459 31.402 31.823 0.064 0.000 0.820 70 V HN 0.180 nan 8.190 nan 0.000 0.444 71 I N 3.301 123.884 120.570 0.021 0.000 2.668 71 I HA 0.397 4.568 4.170 0.002 0.000 0.285 71 I C 1.612 177.731 176.117 0.003 0.000 1.168 71 I CA 1.894 63.201 61.300 0.013 0.000 1.424 71 I CB -0.350 37.654 38.000 0.006 0.000 1.377 71 I HN 0.618 nan 8.210 nan 0.000 0.560 72 G N 5.985 114.785 108.800 0.001 0.000 2.176 72 G HA2 -0.205 3.756 3.960 0.002 0.000 0.253 72 G HA3 -0.205 3.756 3.960 0.002 0.000 0.253 72 G C 0.438 175.332 174.900 -0.010 0.000 0.979 72 G CA -0.370 44.726 45.100 -0.006 0.000 0.641 72 G HN 0.522 nan 8.290 nan 0.000 0.530 73 R N 0.211 120.704 120.500 -0.010 0.000 2.782 73 R HA 0.567 4.908 4.340 0.002 0.000 0.258 73 R C -1.088 175.190 176.300 -0.037 0.000 1.055 73 R CA -0.903 55.184 56.100 -0.022 0.000 1.065 73 R CB 0.736 31.027 30.300 -0.016 0.000 1.172 73 R HN 0.199 nan 8.270 nan 0.000 0.510 74 D N 1.951 122.314 120.400 -0.062 0.000 2.274 74 D HA 0.187 4.828 4.640 0.002 0.000 0.239 74 D C -1.570 174.638 176.300 -0.153 0.000 1.104 74 D CA -2.188 51.757 54.000 -0.091 0.000 0.840 74 D CB 1.443 42.186 40.800 -0.095 0.000 1.100 74 D HN 0.067 nan 8.370 nan 0.000 0.477 75 P HA -0.092 nan 4.420 nan 0.000 0.225 75 P C 1.769 178.725 177.300 -0.573 0.000 1.148 75 P CA 0.191 63.156 63.100 -0.225 0.000 0.779 75 P CB 0.543 32.182 31.700 -0.102 0.000 0.780 76 L N 0.144 121.057 121.223 -0.518 0.000 2.265 76 L HA -0.082 4.259 4.340 0.002 0.000 0.215 76 L C 0.710 176.986 176.870 -0.989 0.000 1.117 76 L CA 1.370 55.766 54.840 -0.740 0.000 0.782 76 L CB -0.406 41.458 42.059 -0.324 0.000 0.914 76 L HN 0.029 nan 8.230 nan 0.000 0.441 77 E N 0.141 119.973 120.200 -0.614 0.000 1.892 77 E HA -0.011 4.341 4.350 0.002 0.000 0.271 77 E C 0.595 177.011 176.600 -0.306 0.000 1.146 77 E CA -0.344 55.837 56.400 -0.365 0.000 1.096 77 E CB 0.128 29.729 29.700 -0.164 0.000 1.155 77 E HN 0.267 nan 8.360 nan 0.000 0.458 78 F N 0.666 120.594 119.950 -0.037 0.000 2.134 78 F HA -0.125 4.403 4.527 0.002 0.000 0.299 78 F C 2.334 178.197 175.800 0.105 0.000 1.097 78 F CA 0.943 58.932 58.000 -0.019 0.000 1.264 78 F CB -0.275 38.669 39.000 -0.093 0.000 1.001 78 F HN 0.199 nan 8.300 nan 0.000 0.479 79 R N 0.139 120.790 120.500 0.251 0.000 2.075 79 R HA -0.071 4.270 4.340 0.002 0.000 0.232 79 R C 2.461 178.889 176.300 0.213 0.000 1.126 79 R CA 1.207 57.439 56.100 0.220 0.000 0.963 79 R CB -0.765 29.627 30.300 0.154 0.000 0.858 79 R HN 0.298 nan 8.270 nan 0.000 0.435 80 A N 1.168 124.069 122.820 0.135 0.000 1.898 80 A HA -0.161 4.160 4.320 0.002 0.000 0.216 80 A C 1.683 179.338 177.584 0.119 0.000 1.181 80 A CA 1.554 53.656 52.037 0.108 0.000 0.620 80 A CB -0.577 18.454 19.000 0.052 0.000 0.819 80 A HN 0.394 nan 8.150 nan 0.000 0.442 81 N N -1.918 116.848 118.700 0.111 0.000 2.106 81 N HA -0.161 4.581 4.740 0.002 0.000 0.188 81 N C 1.756 177.372 175.510 0.175 0.000 1.029 81 N CA 1.415 54.534 53.050 0.115 0.000 0.848 81 N CB -0.344 38.194 38.487 0.085 0.000 1.007 81 N HN 0.599 nan 8.380 nan 0.000 0.423 82 Y N 2.387 122.779 120.300 0.155 0.000 2.081 82 Y HA -0.249 4.303 4.550 0.002 0.000 0.280 82 Y C 1.834 177.850 175.900 0.194 0.000 1.163 82 Y CA 1.654 59.864 58.100 0.183 0.000 1.135 82 Y CB -0.242 38.325 38.460 0.179 0.000 0.970 82 Y HN 0.054 nan 8.280 nan 0.000 0.498 83 N N 0.182 119.064 118.700 0.304 0.000 2.166 83 N HA -0.167 4.574 4.740 0.002 0.000 0.186 83 N C 1.937 177.551 175.510 0.173 0.000 1.019 83 N CA 1.448 54.645 53.050 0.244 0.000 0.856 83 N CB -0.468 38.164 38.487 0.243 0.000 0.993 83 N HN 0.396 nan 8.380 nan 0.000 0.426 84 R N 0.211 120.787 120.500 0.126 0.000 2.075 84 R HA 0.093 4.434 4.340 0.002 0.000 0.232 84 R C 2.137 178.483 176.300 0.077 0.000 1.126 84 R CA 0.923 57.080 56.100 0.095 0.000 0.963 84 R CB -0.043 30.297 30.300 0.068 0.000 0.858 84 R HN 0.176 nan 8.270 nan 0.000 0.435 85 M N -0.913 118.717 119.600 0.051 0.000 2.080 85 M HA -0.245 4.237 4.480 0.002 0.000 0.260 85 M C 2.067 178.396 176.300 0.049 0.000 1.068 85 M CA 1.768 57.090 55.300 0.037 0.000 1.109 85 M CB -0.476 32.135 32.600 0.018 0.000 1.342 85 M HN 0.221 nan 8.290 nan 0.000 0.405 86 Y N 1.324 121.544 120.300 -0.132 0.000 2.181 86 Y HA -0.274 4.277 4.550 0.002 0.000 0.288 86 Y C 1.983 177.929 175.900 0.076 0.000 1.146 86 Y CA 1.832 59.893 58.100 -0.066 0.000 1.164 86 Y CB -0.184 38.200 38.460 -0.126 0.000 0.982 86 Y HN 0.253 nan 8.280 nan 0.000 0.515 87 D N -0.949 119.592 120.400 0.236 0.000 2.103 87 D HA -0.144 4.497 4.640 0.002 0.000 0.199 87 D C 2.205 178.616 176.300 0.185 0.000 0.978 87 D CA 2.200 56.344 54.000 0.239 0.000 0.829 87 D CB -0.774 40.180 40.800 0.257 0.000 0.981 87 D HN 0.501 nan 8.370 nan 0.000 0.464 88 T N -1.753 112.858 114.554 0.096 0.000 3.113 88 T HA -0.049 4.302 4.350 0.002 0.000 0.263 88 T C 1.508 176.226 174.700 0.030 0.000 1.143 88 T CA 1.337 63.455 62.100 0.031 0.000 1.090 88 T CB -0.291 68.569 68.868 -0.013 0.000 0.922 88 T HN 0.147 nan 8.240 nan 0.000 0.521 89 T N -2.422 112.161 114.554 0.047 0.000 3.145 89 T HA 0.387 4.738 4.350 0.002 0.000 0.281 89 T C 1.370 176.102 174.700 0.053 0.000 1.003 89 T CA -0.644 61.481 62.100 0.042 0.000 0.901 89 T CB 0.079 68.980 68.868 0.056 0.000 1.112 89 T HN 0.147 nan 8.240 nan 0.000 0.535 90 K N 0.615 121.053 120.400 0.064 0.000 2.089 90 K HA -0.156 4.165 4.320 0.002 0.000 0.210 90 K C 1.645 178.280 176.600 0.059 0.000 1.048 90 K CA 1.753 58.021 56.287 -0.031 0.000 0.926 90 K CB -0.228 32.308 32.500 0.060 0.000 0.714 90 K HN 0.562 nan 8.250 nan 0.000 0.448 91 W N 1.770 123.108 121.300 0.063 0.000 2.392 91 W HA -0.135 4.527 4.660 0.003 0.000 0.279 91 W C 1.426 177.964 176.519 0.031 0.000 1.225 91 W CA 1.297 58.687 57.345 0.074 0.000 1.233 91 W CB 0.169 29.761 29.460 0.220 0.000 1.122 91 W HN 0.089 nan 8.180 nan 0.000 0.561 92 I N -3.510 117.153 120.570 0.156 0.000 4.154 92 I HA 0.403 4.575 4.170 0.002 0.000 0.334 92 I C 1.183 177.370 176.117 0.117 0.000 1.371 92 I CA 0.329 61.703 61.300 0.123 0.000 1.110 92 I CB -0.330 37.774 38.000 0.174 0.000 1.085 92 I HN -0.209 nan 8.210 nan 0.000 0.398 93 G N 0.672 109.498 108.800 0.044 0.000 3.345 93 G HA2 0.405 4.366 3.960 0.002 0.000 0.202 93 G HA3 0.405 4.366 3.960 0.002 0.000 0.202 93 G C 0.562 175.395 174.900 -0.111 0.000 1.740 93 G CA 0.208 45.296 45.100 -0.019 0.000 0.806 93 G HN 0.209 nan 8.290 nan 0.000 0.718 94 M N -2.265 117.204 119.600 -0.219 0.000 2.781 94 M HA -0.197 4.284 4.480 0.002 0.000 0.138 94 M C 0.056 176.444 176.300 0.145 0.000 0.709 94 M CA 1.745 56.958 55.300 -0.146 0.000 0.527 94 M CB -0.461 32.038 32.600 -0.168 0.000 1.956 94 M HN 0.409 nan 8.290 nan 0.000 0.254 95 R N -0.071 120.457 120.500 0.046 0.000 2.808 95 R HA 0.669 5.010 4.340 0.002 0.000 0.272 95 R C 0.337 176.618 176.300 -0.031 0.000 0.995 95 R CA 0.213 56.358 56.100 0.074 0.000 0.917 95 R CB 1.176 31.518 30.300 0.069 0.000 1.217 95 R HN 0.773 nan 8.270 nan 0.000 0.471 96 G N 0.859 109.639 108.800 -0.032 0.000 2.498 96 G HA2 -0.330 3.632 3.960 0.002 0.000 0.245 96 G HA3 -0.330 3.632 3.960 0.002 0.000 0.245 96 G C 0.638 175.156 174.900 -0.637 0.000 1.204 96 G CA 0.188 45.166 45.100 -0.203 0.000 0.933 96 G HN 0.548 nan 8.290 nan 0.000 0.574 97 L N 1.206 121.900 121.223 -0.882 0.000 2.042 97 L HA 0.153 4.494 4.340 0.002 0.000 0.210 97 L C 3.019 179.270 176.870 -1.032 0.000 1.076 97 L CA 2.970 56.957 54.840 -1.421 0.000 0.749 97 L CB -0.882 40.715 42.059 -0.768 0.000 0.893 97 L HN 1.049 nan 8.230 nan 0.000 0.432 98 G N -0.058 108.336 108.800 -0.677 0.000 2.475 98 G HA2 -0.301 3.660 3.960 0.002 0.000 0.220 98 G HA3 -0.301 3.660 3.960 0.002 0.000 0.220 98 G C 1.479 176.221 174.900 -0.263 0.000 1.125 98 G CA 1.151 45.914 45.100 -0.562 0.000 0.755 98 G HN 0.371 nan 8.290 nan 0.000 0.565 99 L N -0.129 121.003 121.223 -0.151 0.000 2.217 99 L HA 0.130 4.471 4.340 0.002 0.000 0.211 99 L C 2.522 179.550 176.870 0.264 0.000 1.107 99 L CA 0.574 55.480 54.840 0.110 0.000 0.783 99 L CB -0.351 41.835 42.059 0.211 0.000 0.919 99 L HN 0.096 nan 8.230 nan 0.000 0.442 100 F N -0.038 119.905 119.950 -0.012 0.000 2.095 100 F HA -0.250 4.278 4.527 0.001 0.000 0.298 100 F C 2.594 178.433 175.800 0.065 0.000 1.104 100 F CA 0.812 58.819 58.000 0.012 0.000 1.232 100 F CB -1.800 37.187 39.000 -0.022 0.000 0.987 100 F HN 0.116 nan 8.300 nan 0.000 0.475 101 A N 0.667 123.615 122.820 0.214 0.000 1.883 101 A HA -0.177 4.144 4.320 0.002 0.000 0.217 101 A C 2.375 180.184 177.584 0.375 0.000 1.186 101 A CA 1.865 54.125 52.037 0.371 0.000 0.624 101 A CB -1.226 17.921 19.000 0.246 0.000 0.822 101 A HN 0.375 nan 8.150 nan 0.000 0.444 102 I N -0.181 120.550 120.570 0.268 0.000 2.286 102 I HA -0.242 3.929 4.170 0.002 0.000 0.248 102 I C 2.685 178.963 176.117 0.269 0.000 1.115 102 I CA 1.403 62.851 61.300 0.246 0.000 1.392 102 I CB -0.322 37.781 38.000 0.173 0.000 1.065 102 I HN 0.244 nan 8.210 nan 0.000 0.418 103 S N 0.790 116.648 115.700 0.264 0.000 2.359 103 S HA -0.159 4.312 4.470 0.002 0.000 0.224 103 S C 2.122 176.826 174.600 0.174 0.000 1.035 103 S CA 1.580 59.916 58.200 0.227 0.000 1.018 103 S CB -0.802 62.511 63.200 0.188 0.000 0.876 103 S HN 0.651 nan 8.310 nan 0.000 0.448 104 G N 1.254 110.131 108.800 0.129 0.000 2.422 104 G HA2 -0.070 3.891 3.960 0.002 0.000 0.218 104 G HA3 -0.070 3.891 3.960 0.002 0.000 0.218 104 G C 1.332 176.262 174.900 0.050 0.000 1.140 104 G CA 0.486 45.602 45.100 0.026 0.000 0.775 104 G HN 0.484 nan 8.290 nan 0.000 0.545 105 I N 0.734 121.385 120.570 0.134 0.000 2.202 105 I HA -0.107 4.065 4.170 0.002 0.000 0.242 105 I C 2.400 178.645 176.117 0.212 0.000 1.091 105 I CA 1.443 62.850 61.300 0.178 0.000 1.368 105 I CB -0.308 37.840 38.000 0.247 0.000 1.058 105 I HN 0.126 nan 8.210 nan 0.000 0.410 106 D N 1.140 121.698 120.400 0.264 0.000 2.116 106 D HA -0.295 4.346 4.640 0.002 0.000 0.193 106 D C 2.308 178.831 176.300 0.371 0.000 0.998 106 D CA 1.722 55.931 54.000 0.348 0.000 0.836 106 D CB -0.061 40.984 40.800 0.409 0.000 0.951 106 D HN 0.194 nan 8.370 nan 0.000 0.449 107 M N -0.224 119.533 119.600 0.262 0.000 2.080 107 M HA -0.190 4.291 4.480 0.002 0.000 0.260 107 M C 2.052 178.477 176.300 0.208 0.000 1.068 107 M CA 1.988 57.411 55.300 0.205 0.000 1.109 107 M CB -0.095 32.562 32.600 0.094 0.000 1.342 107 M HN 0.149 nan 8.290 nan 0.000 0.405 108 A N 0.278 123.198 122.820 0.167 0.000 2.015 108 A HA -0.091 4.230 4.320 0.002 0.000 0.219 108 A C 1.958 179.646 177.584 0.173 0.000 1.163 108 A CA 1.184 53.310 52.037 0.149 0.000 0.646 108 A CB -0.886 18.186 19.000 0.120 0.000 0.806 108 A HN 0.609 nan 8.150 nan 0.000 0.448 109 L N -2.217 119.131 121.223 0.208 0.000 2.141 109 L HA -0.183 4.158 4.340 0.002 0.000 0.209 109 L C 2.441 179.458 176.870 0.245 0.000 1.094 109 L CA 1.210 56.170 54.840 0.199 0.000 0.763 109 L CB -0.613 41.572 42.059 0.209 0.000 0.908 109 L HN 0.456 nan 8.230 nan 0.000 0.437 110 Y N -0.172 120.262 120.300 0.223 0.000 2.242 110 Y HA -0.248 4.303 4.550 0.002 0.000 0.291 110 Y C 2.427 178.354 175.900 0.045 0.000 1.137 110 Y CA 1.469 59.617 58.100 0.080 0.000 1.181 110 Y CB -0.272 38.094 38.460 -0.157 0.000 0.989 110 Y HN 0.197 nan 8.280 nan 0.000 0.527 111 D N 0.054 120.552 120.400 0.164 0.000 2.078 111 D HA -0.175 4.466 4.640 0.002 0.000 0.193 111 D C 2.137 178.469 176.300 0.053 0.000 0.990 111 D CA 1.022 55.063 54.000 0.069 0.000 0.827 111 D CB -0.366 40.477 40.800 0.070 0.000 0.975 111 D HN 0.174 nan 8.370 nan 0.000 0.451 112 L N 0.771 122.040 121.223 0.076 0.000 1.989 112 L HA -0.075 4.267 4.340 0.002 0.000 0.211 112 L C 2.224 179.114 176.870 0.033 0.000 1.071 112 L CA 2.502 57.368 54.840 0.045 0.000 0.749 112 L CB -1.246 40.852 42.059 0.064 0.000 0.890 112 L HN 0.081 nan 8.230 nan 0.000 0.431 113 A N -0.533 122.327 122.820 0.067 0.000 1.908 113 A HA -0.125 4.196 4.320 0.002 0.000 0.218 113 A C 2.353 179.971 177.584 0.055 0.000 1.181 113 A CA 1.786 53.854 52.037 0.053 0.000 0.627 113 A CB -1.666 17.401 19.000 0.113 0.000 0.818 113 A HN 0.574 nan 8.150 nan 0.000 0.445 114 G N -0.568 108.273 108.800 0.069 0.000 2.418 114 G HA2 -0.221 3.740 3.960 0.002 0.000 0.217 114 G HA3 -0.221 3.740 3.960 0.002 0.000 0.217 114 G C 1.692 176.587 174.900 -0.009 0.000 1.158 114 G CA 1.070 46.184 45.100 0.022 0.000 0.771 114 G HN 0.563 nan 8.290 nan 0.000 0.545 115 K N 0.032 120.420 120.400 -0.019 0.000 2.026 115 K HA -0.085 4.236 4.320 0.002 0.000 0.208 115 K C 2.748 179.328 176.600 -0.033 0.000 1.048 115 K CA 1.258 57.520 56.287 -0.042 0.000 0.929 115 K CB -0.231 32.223 32.500 -0.077 0.000 0.713 115 K HN 0.367 nan 8.250 nan 0.000 0.439 116 Q N 0.573 120.358 119.800 -0.024 0.000 2.045 116 Q HA -0.159 4.182 4.340 0.002 0.000 0.206 116 Q C 2.083 178.073 176.000 -0.017 0.000 0.991 116 Q CA 1.460 57.250 55.803 -0.021 0.000 0.851 116 Q CB -0.149 28.577 28.738 -0.021 0.000 0.911 116 Q HN 0.315 nan 8.270 nan 0.000 0.418 117 L N -1.188 120.028 121.223 -0.011 0.000 2.492 117 L HA 0.127 4.468 4.340 0.002 0.000 0.223 117 L C 1.146 178.010 176.870 -0.010 0.000 1.132 117 L CA 0.387 55.223 54.840 -0.008 0.000 0.850 117 L CB -0.099 41.960 42.059 0.001 0.000 0.966 117 L HN 0.455 nan 8.230 nan 0.000 0.454 118 G N 1.294 110.085 108.800 -0.015 0.000 2.176 118 G HA2 -0.224 3.737 3.960 0.002 0.000 0.252 118 G HA3 -0.224 3.737 3.960 0.002 0.000 0.252 118 G C 0.072 174.960 174.900 -0.021 0.000 1.024 118 G CA 0.277 45.367 45.100 -0.016 0.000 0.755 118 G HN 0.291 nan 8.290 nan 0.000 0.507 119 V N -3.192 116.704 119.914 -0.030 0.000 2.823 119 V HA 0.942 5.063 4.120 0.002 0.000 0.312 119 V C -2.161 173.876 176.094 -0.095 0.000 1.072 119 V CA -2.747 59.516 62.300 -0.060 0.000 0.937 119 V CB 2.405 34.194 31.823 -0.056 0.000 1.013 119 V HN 0.096 nan 8.190 nan 0.000 0.430 120 P HA 0.188 nan 4.420 nan 0.000 0.269 120 P C 0.680 177.821 177.300 -0.264 0.000 1.209 120 P CA 0.375 63.359 63.100 -0.192 0.000 0.776 120 P CB 1.410 32.906 31.700 -0.339 0.000 0.876 121 A N 3.461 126.136 122.820 -0.242 0.000 1.972 121 A HA -0.221 4.100 4.320 0.002 0.000 0.219 121 A C 1.983 179.594 177.584 0.045 0.000 1.169 121 A CA 1.605 53.559 52.037 -0.139 0.000 0.635 121 A CB -1.822 17.002 19.000 -0.293 0.000 0.810 121 A HN 0.707 nan 8.150 nan 0.000 0.446 122 Y N -0.244 120.276 120.300 0.367 0.000 2.256 122 Y HA -0.138 4.413 4.550 0.002 0.000 0.288 122 Y C 1.844 177.812 175.900 0.113 0.000 1.155 122 Y CA 1.448 59.674 58.100 0.210 0.000 1.203 122 Y CB -0.706 37.843 38.460 0.148 0.000 0.980 122 Y HN 0.185 nan 8.280 nan 0.000 0.530 123 K N 0.797 121.113 120.400 -0.141 0.000 2.057 123 K HA -0.065 4.256 4.320 0.002 0.000 0.207 123 K C 1.969 178.615 176.600 0.076 0.000 1.049 123 K CA 1.770 58.053 56.287 -0.008 0.000 0.931 123 K CB -0.311 32.119 32.500 -0.117 0.000 0.714 123 K HN 0.387 nan 8.250 nan 0.000 0.440 124 L N 0.346 121.624 121.223 0.091 0.000 2.275 124 L HA -0.081 4.260 4.340 0.002 0.000 0.215 124 L C 1.952 178.933 176.870 0.185 0.000 1.119 124 L CA 0.762 55.715 54.840 0.189 0.000 0.790 124 L CB -0.229 41.989 42.059 0.264 0.000 0.919 124 L HN 0.241 nan 8.230 nan 0.000 0.443 125 M N -0.925 118.752 119.600 0.128 0.000 2.563 125 M HA 0.173 4.654 4.480 0.002 0.000 0.231 125 M C 1.317 177.668 176.300 0.085 0.000 1.136 125 M CA 0.742 56.088 55.300 0.077 0.000 1.026 125 M CB 0.422 33.031 32.600 0.016 0.000 1.597 125 M HN 0.382 nan 8.290 nan 0.000 0.495 126 G N 0.008 108.871 108.800 0.106 0.000 2.284 126 G HA2 0.003 3.965 3.960 0.002 0.000 0.201 126 G HA3 0.003 3.965 3.960 0.002 0.000 0.201 126 G C 0.369 175.317 174.900 0.080 0.000 0.998 126 G CA -0.417 44.732 45.100 0.082 0.000 0.651 126 G HN 0.915 nan 8.290 nan 0.000 0.489 127 G N -0.805 108.072 108.800 0.129 0.000 2.539 127 G HA2 0.516 4.477 3.960 0.002 0.000 0.686 127 G HA3 0.516 4.477 3.960 0.002 0.000 0.686 127 G C 0.063 175.035 174.900 0.120 0.000 1.258 127 G CA 0.803 46.004 45.100 0.169 0.000 0.846 127 G HN 2.095 nan 8.290 nan 0.000 0.647 128 A N 0.161 123.037 122.820 0.094 0.000 2.450 128 A HA 0.635 4.956 4.320 0.002 0.000 0.255 128 A C 0.902 178.434 177.584 -0.086 0.000 1.096 128 A CA 0.789 52.756 52.037 -0.118 0.000 0.778 128 A CB 0.440 19.247 19.000 -0.321 0.000 1.031 128 A HN 0.788 nan 8.150 nan 0.000 0.494 129 Q N 0.544 120.285 119.800 -0.098 0.000 2.112 129 Q HA 0.136 4.477 4.340 0.002 0.000 0.222 129 Q C -0.633 175.329 176.000 -0.064 0.000 0.798 129 Q CA 0.060 55.815 55.803 -0.080 0.000 1.060 129 Q CB 0.457 29.143 28.738 -0.086 0.000 1.184 129 Q HN 0.867 nan 8.270 nan 0.000 0.475 130 K N -2.453 117.894 120.400 -0.088 0.000 2.536 130 K HA 0.689 5.011 4.320 0.002 0.000 0.269 130 K C 0.121 176.664 176.600 -0.095 0.000 0.965 130 K CA -0.438 55.803 56.287 -0.076 0.000 0.860 130 K CB 1.166 33.625 32.500 -0.068 0.000 1.423 130 K HN -0.127 nan 8.250 nan 0.000 0.438 131 A N 1.054 123.829 122.820 -0.074 0.000 1.969 131 A HA -0.073 4.249 4.320 0.002 0.000 0.218 131 A C 0.361 177.895 177.584 -0.084 0.000 1.169 131 A CA 1.241 53.234 52.037 -0.073 0.000 0.635 131 A CB -0.225 18.744 19.000 -0.051 0.000 0.810 131 A HN 0.686 nan 8.150 nan 0.000 0.445 132 Q N -1.920 117.831 119.800 -0.082 0.000 2.418 132 Q HA 0.505 4.846 4.340 0.002 0.000 0.282 132 Q C -1.912 174.038 176.000 -0.083 0.000 1.044 132 Q CA -0.877 54.877 55.803 -0.080 0.000 0.813 132 Q CB 2.060 30.767 28.738 -0.053 0.000 1.428 132 Q HN 0.264 nan 8.270 nan 0.000 0.402 133 L N 1.397 122.567 121.223 -0.090 0.000 2.261 133 L HA 0.360 4.701 4.340 0.002 0.000 0.289 133 L C -0.882 175.953 176.870 -0.058 0.000 1.059 133 L CA 0.533 55.325 54.840 -0.081 0.000 0.816 133 L CB 1.070 43.069 42.059 -0.099 0.000 1.191 133 L HN 0.526 nan 8.230 nan 0.000 0.431 134 T N 6.896 121.435 114.554 -0.026 0.000 2.947 134 T HA 0.458 4.809 4.350 0.002 0.000 0.337 134 T C -2.479 172.241 174.700 0.033 0.000 1.139 134 T CA -1.082 61.034 62.100 0.027 0.000 0.992 134 T CB 0.757 69.684 68.868 0.098 0.000 1.043 134 T HN 0.397 nan 8.240 nan 0.000 0.498 135 P HA 0.310 nan 4.420 nan 0.000 0.278 135 P C -0.949 176.027 177.300 -0.541 0.000 1.266 135 P CA -0.814 62.056 63.100 -0.384 0.000 0.807 135 P CB 0.383 31.670 31.700 -0.688 0.000 1.094 136 Y N -0.766 119.223 120.300 -0.518 0.000 2.323 136 Y HA 0.662 5.213 4.550 0.002 0.000 0.331 136 Y C -1.119 174.444 175.900 -0.562 0.000 1.092 136 Y CA -1.311 56.402 58.100 -0.645 0.000 1.150 136 Y CB 0.246 38.317 38.460 -0.648 0.000 1.200 136 Y HN 0.073 nan 8.280 nan 0.000 0.472 137 F N 2.181 122.169 119.950 0.064 0.000 2.405 137 F HA 0.381 4.910 4.527 0.003 0.000 0.355 137 F C 0.412 176.264 175.800 0.087 0.000 1.121 137 F CA -0.763 57.273 58.000 0.060 0.000 1.112 137 F CB 1.471 40.459 39.000 -0.020 0.000 1.126 137 F HN 0.533 nan 8.300 nan 0.000 0.481 138 T N 5.514 120.261 114.554 0.321 0.000 2.814 138 T HA 0.420 4.772 4.350 0.002 0.000 0.297 138 T C -0.053 174.842 174.700 0.325 0.000 0.956 138 T CA -0.224 62.085 62.100 0.347 0.000 1.123 138 T CB 0.063 69.183 68.868 0.420 0.000 0.902 138 T HN 0.311 nan 8.240 nan 0.000 0.528 139 L N 4.240 125.621 121.223 0.264 0.000 2.319 139 L HA 0.507 4.849 4.340 0.002 0.000 0.281 139 L C -0.900 176.252 176.870 0.470 0.000 1.005 139 L CA -1.060 53.975 54.840 0.325 0.000 0.828 139 L CB 0.900 43.107 42.059 0.246 0.000 1.227 139 L HN 0.617 nan 8.230 nan 0.000 0.415 140 Y N 5.633 126.112 120.300 0.298 0.000 2.350 140 Y HA 0.561 5.112 4.550 0.002 0.000 0.338 140 Y C -2.400 173.596 175.900 0.160 0.000 0.961 140 Y CA -1.949 56.247 58.100 0.159 0.000 1.100 140 Y CB 2.168 40.626 38.460 -0.004 0.000 1.179 140 Y HN 0.357 nan 8.280 nan 0.000 0.454 141 P HA 0.189 nan 4.420 nan 0.000 0.286 141 P C -0.994 176.323 177.300 0.029 0.000 1.261 141 P CA -0.600 62.362 63.100 -0.230 0.000 0.821 141 P CB 1.822 33.151 31.700 -0.618 0.000 1.013 142 S N 1.245 117.022 115.700 0.127 0.000 2.416 142 S HA 0.480 4.951 4.470 0.002 0.000 0.287 142 S C -0.101 174.523 174.600 0.040 0.000 1.139 142 S CA -0.383 57.901 58.200 0.140 0.000 1.058 142 S CB -1.058 62.185 63.200 0.072 0.000 0.967 142 S HN 0.320 nan 8.310 nan 0.000 0.495 143 V N 2.277 122.216 119.914 0.043 0.000 3.159 143 V HA 0.948 5.069 4.120 0.002 0.000 0.308 143 V C 0.132 176.245 176.094 0.032 0.000 1.190 143 V CA -1.358 60.947 62.300 0.008 0.000 1.037 143 V CB 0.976 32.775 31.823 -0.040 0.000 1.060 143 V HN 0.864 nan 8.190 nan 0.000 0.437 144 A N 1.312 124.143 122.820 0.019 0.000 2.425 144 A HA 0.763 5.084 4.320 0.002 0.000 0.242 144 A C 0.899 178.497 177.584 0.024 0.000 1.077 144 A CA 0.265 52.317 52.037 0.025 0.000 0.781 144 A CB -0.011 18.998 19.000 0.015 0.000 1.020 144 A HN 2.412 nan 8.150 nan 0.000 0.494 145 A N 0.700 123.539 122.820 0.031 0.000 2.555 145 A HA 0.420 4.741 4.320 0.002 0.000 0.233 145 A C 1.295 178.884 177.584 0.009 0.000 1.060 145 A CA 1.510 53.561 52.037 0.024 0.000 0.759 145 A CB -1.147 17.869 19.000 0.027 0.000 0.995 145 A HN 2.609 nan 8.150 nan 0.000 0.506 146 D N -1.202 119.197 120.400 -0.001 0.000 3.041 146 D HA 0.196 4.837 4.640 0.002 0.000 0.220 146 D C 0.571 176.862 176.300 -0.014 0.000 1.157 146 D CA 1.490 55.484 54.000 -0.010 0.000 0.876 146 D CB -2.116 38.682 40.800 -0.004 0.000 1.107 146 D HN 2.368 nan 8.370 nan 0.000 0.422 147 A N 0.264 123.074 122.820 -0.016 0.000 2.462 147 A HA 0.613 4.935 4.320 0.002 0.000 0.243 147 A C 1.318 178.882 177.584 -0.035 0.000 1.076 147 A CA 0.909 52.933 52.037 -0.021 0.000 0.773 147 A CB 0.281 19.266 19.000 -0.025 0.000 1.010 147 A HN 1.640 nan 8.150 nan 0.000 0.493 148 T N 0.666 115.204 114.554 -0.026 0.000 2.882 148 T HA 0.411 4.762 4.350 0.002 0.000 0.287 148 T C 1.283 175.958 174.700 -0.041 0.000 1.014 148 T CA -0.577 61.504 62.100 -0.033 0.000 1.049 148 T CB 0.482 69.342 68.868 -0.013 0.000 1.001 148 T HN 0.421 nan 8.240 nan 0.000 0.525 149 L N 1.016 122.197 121.223 -0.071 0.000 2.043 149 L HA -0.140 4.201 4.340 0.002 0.000 0.212 149 L C 3.148 180.059 176.870 0.069 0.000 1.075 149 L CA 1.618 56.401 54.840 -0.095 0.000 0.752 149 L CB -0.796 41.178 42.059 -0.141 0.000 0.891 149 L HN 0.875 nan 8.230 nan 0.000 0.432 150 S N -0.499 115.238 115.700 0.062 0.000 2.368 150 S HA -0.210 4.262 4.470 0.002 0.000 0.225 150 S C 1.818 176.463 174.600 0.075 0.000 1.030 150 S CA 1.497 59.746 58.200 0.081 0.000 0.999 150 S CB -0.068 63.163 63.200 0.052 0.000 0.844 150 S HN 0.446 nan 8.310 nan 0.000 0.459 151 E N 0.064 120.292 120.200 0.046 0.000 2.152 151 E HA -0.032 4.319 4.350 0.002 0.000 0.192 151 E C 1.955 178.579 176.600 0.040 0.000 0.983 151 E CA 0.984 57.404 56.400 0.034 0.000 0.818 151 E CB -0.139 29.568 29.700 0.012 0.000 0.758 151 E HN 0.521 nan 8.360 nan 0.000 0.467 152 I N 0.470 121.072 120.570 0.054 0.000 2.226 152 I HA -0.258 3.914 4.170 0.002 0.000 0.245 152 I C 2.241 178.478 176.117 0.199 0.000 1.100 152 I CA 0.737 62.080 61.300 0.072 0.000 1.374 152 I CB -0.095 37.954 38.000 0.082 0.000 1.057 152 I HN -0.017 nan 8.210 nan 0.000 0.413 153 V N 0.521 120.596 119.914 0.268 0.000 2.343 153 V HA -0.257 3.864 4.120 0.002 0.000 0.247 153 V C 2.508 178.704 176.094 0.170 0.000 1.051 153 V CA 1.718 64.172 62.300 0.257 0.000 1.036 153 V CB -0.650 31.282 31.823 0.182 0.000 0.654 153 V HN 0.400 nan 8.190 nan 0.000 0.451 154 E N 0.613 120.877 120.200 0.108 0.000 2.070 154 E HA -0.235 4.116 4.350 0.002 0.000 0.197 154 E C 2.339 178.976 176.600 0.061 0.000 1.004 154 E CA 1.739 58.182 56.400 0.072 0.000 0.805 154 E CB -0.691 29.038 29.700 0.048 0.000 0.744 154 E HN 0.589 nan 8.360 nan 0.000 0.451 155 A N 0.128 122.965 122.820 0.029 0.000 2.067 155 A HA -0.159 4.162 4.320 0.002 0.000 0.219 155 A C 1.901 179.469 177.584 -0.026 0.000 1.158 155 A CA 0.901 52.925 52.037 -0.022 0.000 0.661 155 A CB -0.625 18.324 19.000 -0.084 0.000 0.801 155 A HN 0.201 nan 8.150 nan 0.000 0.452 156 Y N 0.359 120.680 120.300 0.036 0.000 2.373 156 Y HA -0.094 4.458 4.550 0.002 0.000 0.293 156 Y C 2.271 178.180 175.900 0.015 0.000 1.129 156 Y CA 1.328 59.440 58.100 0.020 0.000 1.226 156 Y CB -0.136 38.319 38.460 -0.008 0.000 1.000 156 Y HN 0.300 nan 8.280 nan 0.000 0.549 157 K N -0.211 120.286 120.400 0.162 0.000 2.032 157 K HA -0.166 4.155 4.320 0.002 0.000 0.209 157 K C -0.554 176.101 176.600 0.091 0.000 1.048 157 K CA 1.820 58.167 56.287 0.100 0.000 0.927 157 K CB -1.351 31.191 32.500 0.068 0.000 0.712 157 K HN 0.256 nan 8.250 nan 0.000 0.441 158 P HA -0.137 nan 4.420 nan 0.000 0.217 158 P C 1.453 178.831 177.300 0.130 0.000 1.150 158 P CA 1.230 64.384 63.100 0.089 0.000 0.832 158 P CB -0.008 31.736 31.700 0.074 0.000 0.787 159 L N -0.782 120.538 121.223 0.163 0.000 1.976 159 L HA -0.151 4.190 4.340 0.002 0.000 0.209 159 L C 2.735 179.694 176.870 0.149 0.000 1.071 159 L CA 1.476 56.448 54.840 0.219 0.000 0.746 159 L CB -0.942 41.259 42.059 0.237 0.000 0.890 159 L HN -0.166 nan 8.230 nan 0.000 0.432 160 I N -0.211 120.424 120.570 0.108 0.000 2.264 160 I HA -0.321 3.851 4.170 0.002 0.000 0.248 160 I C 2.706 178.844 176.117 0.035 0.000 1.111 160 I CA 1.207 62.520 61.300 0.023 0.000 1.382 160 I CB -0.403 37.591 38.000 -0.009 0.000 1.060 160 I HN 0.245 nan 8.210 nan 0.000 0.418 161 A N 0.304 123.162 122.820 0.064 0.000 1.897 161 A HA -0.219 4.102 4.320 0.002 0.000 0.215 161 A C 2.389 180.016 177.584 0.071 0.000 1.181 161 A CA 1.522 53.591 52.037 0.053 0.000 0.620 161 A CB -0.437 18.592 19.000 0.048 0.000 0.821 161 A HN 0.300 nan 8.150 nan 0.000 0.443 162 K N -0.261 120.213 120.400 0.124 0.000 2.097 162 K HA -0.102 4.219 4.320 0.002 0.000 0.206 162 K C 2.172 178.886 176.600 0.191 0.000 1.049 162 K CA 1.109 57.483 56.287 0.145 0.000 0.933 162 K CB -0.303 32.300 32.500 0.173 0.000 0.717 162 K HN 0.383 nan 8.250 nan 0.000 0.442 163 A N 1.641 124.617 122.820 0.259 0.000 1.883 163 A HA -0.217 4.104 4.320 0.002 0.000 0.217 163 A C 1.903 179.517 177.584 0.051 0.000 1.186 163 A CA 1.793 53.920 52.037 0.150 0.000 0.624 163 A CB -0.377 18.572 19.000 -0.085 0.000 0.822 163 A HN 0.302 nan 8.150 nan 0.000 0.444 164 K N -0.743 119.675 120.400 0.029 0.000 2.057 164 K HA -0.151 4.170 4.320 0.002 0.000 0.207 164 K C 2.120 178.726 176.600 0.010 0.000 1.049 164 K CA 1.238 57.532 56.287 0.012 0.000 0.931 164 K CB -0.160 32.344 32.500 0.007 0.000 0.714 164 K HN 0.549 nan 8.250 nan 0.000 0.440 165 E N 0.836 121.044 120.200 0.013 0.000 2.118 165 E HA -0.183 4.168 4.350 0.002 0.000 0.195 165 E C 1.695 178.279 176.600 -0.027 0.000 0.992 165 E CA 1.023 57.420 56.400 -0.005 0.000 0.804 165 E CB 0.260 29.957 29.700 -0.005 0.000 0.741 165 E HN 0.094 nan 8.360 nan 0.000 0.458 166 R N -0.921 119.555 120.500 -0.041 0.000 2.299 166 R HA 0.045 4.386 4.340 0.002 0.000 0.197 166 R C 1.356 177.623 176.300 -0.056 0.000 0.971 166 R CA 0.739 56.785 56.100 -0.090 0.000 1.030 166 R CB -0.216 29.971 30.300 -0.188 0.000 0.932 166 R HN 0.317 nan 8.270 nan 0.000 0.477 167 G N 0.390 109.180 108.800 -0.016 0.000 2.137 167 G HA2 -0.281 3.680 3.960 0.002 0.000 0.237 167 G HA3 -0.281 3.680 3.960 0.002 0.000 0.237 167 G C 0.274 175.202 174.900 0.047 0.000 1.002 167 G CA 0.167 45.273 45.100 0.011 0.000 0.702 167 G HN 0.563 nan 8.290 nan 0.000 0.515 168 A N -0.232 122.624 122.820 0.060 0.000 2.540 168 A HA 0.538 4.859 4.320 0.002 0.000 0.239 168 A C 1.448 179.095 177.584 0.105 0.000 1.061 168 A CA 0.936 53.074 52.037 0.167 0.000 0.758 168 A CB 0.385 19.501 19.000 0.193 0.000 0.991 168 A HN 0.226 nan 8.150 nan 0.000 0.502 169 K N 0.461 120.929 120.400 0.113 0.000 2.400 169 K HA 0.321 4.643 4.320 0.002 0.000 0.194 169 K C 0.289 176.819 176.600 -0.116 0.000 1.033 169 K CA 1.177 57.495 56.287 0.052 0.000 1.021 169 K CB -0.043 32.566 32.500 0.181 0.000 0.808 169 K HN 0.961 nan 8.250 nan 0.000 0.505 170 A N 0.406 123.101 122.820 -0.208 0.000 2.573 170 A HA 0.476 4.797 4.320 0.002 0.000 0.299 170 A C -1.031 176.399 177.584 -0.257 0.000 1.060 170 A CA -0.800 50.977 52.037 -0.434 0.000 0.736 170 A CB 0.993 19.320 19.000 -1.122 0.000 1.280 170 A HN -0.072 nan 8.150 nan 0.000 0.401 171 V N -0.936 118.814 119.914 -0.274 0.000 2.962 171 V HA 0.874 4.995 4.120 0.002 0.000 0.313 171 V C -0.541 175.397 176.094 -0.261 0.000 1.099 171 V CA -0.947 61.252 62.300 -0.169 0.000 0.971 171 V CB 1.851 33.572 31.823 -0.169 0.000 1.028 171 V HN 1.101 nan 8.190 nan 0.000 0.430 172 K N 2.308 122.631 120.400 -0.127 0.000 2.244 172 K HA 0.782 5.103 4.320 0.002 0.000 0.260 172 K C -0.650 175.906 176.600 -0.073 0.000 0.951 172 K CA -0.604 55.579 56.287 -0.174 0.000 0.826 172 K CB 1.985 34.450 32.500 -0.060 0.000 1.108 172 K HN 1.113 nan 8.250 nan 0.000 0.433 173 V N 0.397 120.221 119.914 -0.150 0.000 2.975 173 V HA 0.680 4.802 4.120 0.002 0.000 0.318 173 V C -0.505 175.623 176.094 0.058 0.000 1.077 173 V CA -0.773 61.442 62.300 -0.141 0.000 1.000 173 V CB 1.319 32.807 31.823 -0.558 0.000 1.066 173 V HN 0.882 nan 8.190 nan 0.000 0.452 174 C N 1.840 121.277 119.300 0.228 0.000 2.614 174 C HA 0.649 5.110 4.460 0.002 0.000 0.320 174 C C 0.121 175.286 174.990 0.292 0.000 1.200 174 C CA -0.637 58.525 59.018 0.240 0.000 1.700 174 C CB 0.994 28.891 27.740 0.262 0.000 2.275 174 C HN 0.831 nan 8.230 nan 0.000 0.492 175 I N 3.734 124.442 120.570 0.230 0.000 2.282 175 I HA 0.170 4.341 4.170 0.002 0.000 0.290 175 I C 0.087 176.240 176.117 0.061 0.000 1.090 175 I CA 0.011 61.405 61.300 0.158 0.000 1.231 175 I CB 0.045 38.119 38.000 0.123 0.000 1.434 175 I HN 0.468 nan 8.210 nan 0.000 0.487 176 I N 7.718 128.298 120.570 0.016 0.000 2.906 176 I HA -0.028 4.143 4.170 0.002 0.000 0.301 176 I C -1.902 174.200 176.117 -0.024 0.000 1.221 176 I CA -1.075 60.228 61.300 0.006 0.000 1.435 176 I CB -0.683 37.283 38.000 -0.057 0.000 1.345 176 I HN 0.214 nan 8.210 nan 0.000 0.558 177 P HA 0.075 nan 4.420 nan 0.000 0.263 177 P C -0.248 177.024 177.300 -0.047 0.000 1.195 177 P CA 0.326 63.413 63.100 -0.022 0.000 0.762 177 P CB 0.268 31.978 31.700 0.018 0.000 0.799 178 N N 2.409 121.058 118.700 -0.085 0.000 2.875 178 N HA 0.035 4.776 4.740 0.002 0.000 0.253 178 N C -0.187 175.264 175.510 -0.098 0.000 1.296 178 N CA -0.334 52.664 53.050 -0.087 0.000 0.816 178 N CB 0.600 39.021 38.487 -0.111 0.000 1.504 178 N HN 0.214 nan 8.380 nan 0.000 0.582 179 D N 2.376 122.732 120.400 -0.074 0.000 2.340 179 D HA -0.027 4.615 4.640 0.002 0.000 0.220 179 D C 0.471 176.734 176.300 -0.062 0.000 1.039 179 D CA 0.496 54.451 54.000 -0.075 0.000 0.866 179 D CB 0.272 41.038 40.800 -0.056 0.000 0.913 179 D HN 0.468 nan 8.370 nan 0.000 0.523 180 K N -0.248 120.117 120.400 -0.057 0.000 2.404 180 K HA 0.209 4.530 4.320 0.002 0.000 0.194 180 K C -0.012 176.558 176.600 -0.050 0.000 1.023 180 K CA -0.069 56.190 56.287 -0.047 0.000 1.094 180 K CB 1.285 33.762 32.500 -0.039 0.000 0.841 180 K HN -0.010 nan 8.250 nan 0.000 0.523 181 V N 1.789 121.664 119.914 -0.065 0.000 2.555 181 V HA 0.179 4.300 4.120 0.002 0.000 0.302 181 V C -0.250 175.813 176.094 -0.052 0.000 1.038 181 V CA -0.776 61.487 62.300 -0.062 0.000 0.887 181 V CB 1.872 33.641 31.823 -0.090 0.000 0.991 181 V HN 0.321 nan 8.190 nan 0.000 0.434 182 S N 3.159 118.844 115.700 -0.024 0.000 2.632 182 S HA 0.236 4.707 4.470 0.002 0.000 0.267 182 S C 0.693 175.323 174.600 0.049 0.000 1.276 182 S CA -0.464 57.733 58.200 -0.006 0.000 0.998 182 S CB 1.057 64.250 63.200 -0.012 0.000 0.953 182 S HN 0.701 nan 8.310 nan 0.000 0.547 183 D N 0.825 121.286 120.400 0.102 0.000 2.144 183 D HA -0.093 4.548 4.640 0.002 0.000 0.199 183 D C 1.699 178.192 176.300 0.322 0.000 0.984 183 D CA 1.260 55.423 54.000 0.272 0.000 0.834 183 D CB -0.259 40.788 40.800 0.412 0.000 0.955 183 D HN 0.616 nan 8.370 nan 0.000 0.465 184 K N 1.523 122.079 120.400 0.260 0.000 2.097 184 K HA -0.137 4.184 4.320 0.002 0.000 0.206 184 K C 1.696 178.408 176.600 0.187 0.000 1.049 184 K CA 1.281 57.753 56.287 0.309 0.000 0.933 184 K CB -0.254 32.377 32.500 0.219 0.000 0.717 184 K HN 0.148 nan 8.250 nan 0.000 0.442 185 E N -0.124 120.150 120.200 0.123 0.000 2.150 185 E HA -0.113 4.238 4.350 0.002 0.000 0.193 185 E C 1.822 178.497 176.600 0.125 0.000 0.985 185 E CA 0.883 57.340 56.400 0.094 0.000 0.814 185 E CB -0.066 29.658 29.700 0.041 0.000 0.752 185 E HN 0.218 nan 8.360 nan 0.000 0.466 186 I N 0.719 121.374 120.570 0.142 0.000 2.226 186 I HA -0.206 3.965 4.170 0.002 0.000 0.245 186 I C 2.370 178.620 176.117 0.221 0.000 1.100 186 I CA 0.966 62.386 61.300 0.201 0.000 1.374 186 I CB -1.011 37.118 38.000 0.215 0.000 1.057 186 I HN 0.020 nan 8.210 nan 0.000 0.413 187 V N 1.509 121.514 119.914 0.152 0.000 2.287 187 V HA -0.289 3.833 4.120 0.002 0.000 0.248 187 V C 2.864 178.999 176.094 0.068 0.000 1.053 187 V CA 1.985 64.319 62.300 0.057 0.000 1.027 187 V CB -1.139 30.678 31.823 -0.010 0.000 0.646 187 V HN 0.464 nan 8.190 nan 0.000 0.447 188 A N -0.787 122.093 122.820 0.101 0.000 1.877 188 A HA -0.291 4.030 4.320 0.002 0.000 0.216 188 A C 2.172 179.822 177.584 0.110 0.000 1.186 188 A CA 2.222 54.312 52.037 0.088 0.000 0.620 188 A CB -0.872 18.184 19.000 0.093 0.000 0.822 188 A HN 0.676 nan 8.150 nan 0.000 0.443 189 Y N 0.681 120.993 120.300 0.019 0.000 2.081 189 Y HA -0.237 4.314 4.550 0.002 0.000 0.280 189 Y C 1.926 177.822 175.900 -0.007 0.000 1.163 189 Y CA 2.123 60.231 58.100 0.014 0.000 1.135 189 Y CB -0.467 38.010 38.460 0.027 0.000 0.970 189 Y HN 0.212 nan 8.280 nan 0.000 0.498 190 L N -0.204 120.951 121.223 -0.113 0.000 2.093 190 L HA -0.177 4.164 4.340 0.002 0.000 0.208 190 L C 2.676 179.430 176.870 -0.193 0.000 1.085 190 L CA 1.307 55.995 54.840 -0.252 0.000 0.755 190 L CB -0.530 41.490 42.059 -0.065 0.000 0.904 190 L HN 0.176 nan 8.230 nan 0.000 0.435 191 R N 0.060 120.503 120.500 -0.095 0.000 2.081 191 R HA -0.220 4.121 4.340 0.002 0.000 0.235 191 R C 2.184 178.429 176.300 -0.090 0.000 1.131 191 R CA 1.611 57.669 56.100 -0.070 0.000 0.960 191 R CB -0.331 29.959 30.300 -0.018 0.000 0.856 191 R HN 0.402 nan 8.270 nan 0.000 0.436 192 E N 0.981 121.129 120.200 -0.086 0.000 2.118 192 E HA -0.184 4.168 4.350 0.002 0.000 0.195 192 E C 1.943 178.451 176.600 -0.153 0.000 0.992 192 E CA 0.924 57.275 56.400 -0.081 0.000 0.804 192 E CB 0.028 29.709 29.700 -0.031 0.000 0.741 192 E HN 0.292 nan 8.360 nan 0.000 0.458 193 L N 0.180 121.241 121.223 -0.270 0.000 2.156 193 L HA -0.110 4.231 4.340 0.002 0.000 0.208 193 L C 2.692 179.376 176.870 -0.311 0.000 1.095 193 L CA 0.767 55.402 54.840 -0.341 0.000 0.770 193 L CB -0.257 41.480 42.059 -0.538 0.000 0.914 193 L HN 0.067 nan 8.230 nan 0.000 0.439 194 R N 0.889 121.207 120.500 -0.302 0.000 2.096 194 R HA -0.171 4.170 4.340 0.002 0.000 0.235 194 R C 1.910 178.019 176.300 -0.319 0.000 1.127 194 R CA 1.568 57.439 56.100 -0.382 0.000 0.968 194 R CB -0.308 29.748 30.300 -0.406 0.000 0.861 194 R HN 0.377 nan 8.270 nan 0.000 0.440 195 E N -0.531 119.572 120.200 -0.161 0.000 2.051 195 E HA -0.136 4.215 4.350 0.002 0.000 0.192 195 E C 1.930 178.487 176.600 -0.071 0.000 0.991 195 E CA 1.634 58.000 56.400 -0.057 0.000 0.799 195 E CB -0.065 29.631 29.700 -0.007 0.000 0.748 195 E HN 0.132 nan 8.360 nan 0.000 0.449 196 V N 1.536 121.392 119.914 -0.097 0.000 2.287 196 V HA -0.270 3.851 4.120 0.002 0.000 0.248 196 V C 2.282 178.309 176.094 -0.110 0.000 1.053 196 V CA 1.646 63.895 62.300 -0.083 0.000 1.027 196 V CB -0.434 31.339 31.823 -0.084 0.000 0.646 196 V HN 0.265 nan 8.190 nan 0.000 0.447 197 I N -0.296 120.164 120.570 -0.185 0.000 2.361 197 I HA 0.066 4.237 4.170 0.002 0.000 0.251 197 I C 1.429 177.437 176.117 -0.181 0.000 1.133 197 I CA 1.086 62.264 61.300 -0.203 0.000 1.413 197 I CB -0.722 37.105 38.000 -0.288 0.000 1.073 197 I HN 0.561 nan 8.210 nan 0.000 0.424 198 G N -0.262 108.413 108.800 -0.209 0.000 2.725 198 G HA2 -0.295 3.666 3.960 0.002 0.000 0.220 198 G HA3 -0.295 3.666 3.960 0.002 0.000 0.220 198 G C -0.644 174.074 174.900 -0.304 0.000 1.357 198 G CA -0.177 44.845 45.100 -0.130 0.000 0.866 198 G HN 0.305 nan 8.290 nan 0.000 0.548 199 W N -0.427 120.856 121.300 -0.028 0.000 2.926 199 W HA 0.530 5.191 4.660 0.001 0.000 0.419 199 W C 1.277 177.787 176.519 -0.014 0.000 0.993 199 W CA 0.255 57.587 57.345 -0.023 0.000 2.025 199 W CB 0.747 30.196 29.460 -0.018 0.000 1.152 199 W HN 0.610 nan 8.180 nan 0.000 0.659 200 D N -0.186 120.273 120.400 0.098 0.000 2.407 200 D HA 0.189 4.830 4.640 0.002 0.000 0.208 200 D C 0.655 176.970 176.300 0.024 0.000 1.083 200 D CA 0.662 54.706 54.000 0.072 0.000 0.844 200 D CB 0.402 41.237 40.800 0.058 0.000 0.967 200 D HN -0.127 nan 8.370 nan 0.000 0.506 201 M N 0.480 120.059 119.600 -0.035 0.000 2.535 201 M HA 0.292 4.773 4.480 0.002 0.000 0.314 201 M C -0.807 175.420 176.300 -0.122 0.000 1.153 201 M CA -0.972 54.283 55.300 -0.074 0.000 0.924 201 M CB 2.106 34.642 32.600 -0.107 0.000 1.710 201 M HN -0.227 nan 8.290 nan 0.000 0.451 202 D N 2.560 122.876 120.400 -0.140 0.000 2.399 202 D HA 0.236 4.877 4.640 0.002 0.000 0.241 202 D C -0.808 175.311 176.300 -0.302 0.000 1.133 202 D CA 0.432 54.325 54.000 -0.178 0.000 0.890 202 D CB 1.125 41.788 40.800 -0.227 0.000 1.201 202 D HN 0.487 nan 8.370 nan 0.000 0.432 203 M N 2.732 122.160 119.600 -0.286 0.000 2.134 203 M HA 0.299 4.780 4.480 0.002 0.000 0.310 203 M C -1.607 174.463 176.300 -0.384 0.000 0.966 203 M CA -0.627 54.466 55.300 -0.344 0.000 0.922 203 M CB 0.871 33.270 32.600 -0.335 0.000 1.537 203 M HN 0.156 nan 8.290 nan 0.000 0.424 204 M N 4.226 123.501 119.600 -0.541 0.000 2.598 204 M HA 0.651 5.132 4.480 0.002 0.000 0.317 204 M C -0.968 175.113 176.300 -0.365 0.000 1.201 204 M CA -0.668 54.207 55.300 -0.708 0.000 0.971 204 M CB 2.070 33.749 32.600 -1.535 0.000 1.657 204 M HN 0.415 nan 8.290 nan 0.000 0.470 205 V N 0.640 120.455 119.914 -0.167 0.000 2.577 205 V HA 0.356 4.477 4.120 0.002 0.000 0.303 205 V C -1.252 174.924 176.094 0.137 0.000 1.042 205 V CA -0.861 61.448 62.300 0.015 0.000 0.872 205 V CB 1.952 33.836 31.823 0.100 0.000 0.998 205 V HN 0.758 nan 8.190 nan 0.000 0.423 206 D N 2.921 123.405 120.400 0.140 0.000 2.347 206 D HA 0.244 4.885 4.640 0.002 0.000 0.235 206 D C 0.780 177.163 176.300 0.139 0.000 1.149 206 D CA -0.257 53.824 54.000 0.135 0.000 0.850 206 D CB 1.414 42.291 40.800 0.128 0.000 1.061 206 D HN 0.592 nan 8.370 nan 0.000 0.487 207 C N 3.570 122.949 119.300 0.132 0.000 2.562 207 C HA 0.148 4.609 4.460 0.002 0.000 0.266 207 C C 1.675 176.689 174.990 0.041 0.000 1.382 207 C CA -0.404 58.720 59.018 0.177 0.000 1.742 207 C CB -1.663 26.311 27.740 0.389 0.000 1.812 207 C HN 0.796 nan 8.230 nan 0.000 0.559 208 L N -0.140 121.061 121.223 -0.037 0.000 3.739 208 L HA -0.300 4.041 4.340 0.002 0.000 0.442 208 L C 0.042 176.978 176.870 0.110 0.000 1.241 208 L CA 0.167 55.018 54.840 0.018 0.000 0.819 208 L CB -1.994 40.129 42.059 0.107 0.000 1.679 208 L HN 0.578 nan 8.230 nan 0.000 0.889 209 Y N -3.043 117.331 120.300 0.123 0.000 4.177 209 Y HA -0.357 4.194 4.550 0.001 0.000 0.227 209 Y C 1.819 177.751 175.900 0.053 0.000 1.154 209 Y CA 1.303 59.480 58.100 0.128 0.000 1.887 209 Y CB -1.756 36.770 38.460 0.110 0.000 1.594 209 Y HN 0.548 nan 8.280 nan 0.000 0.668 210 R N -0.023 120.480 120.500 0.005 0.000 2.083 210 R HA -0.139 4.202 4.340 0.002 0.000 0.237 210 R C 0.624 176.771 176.300 -0.255 0.000 1.137 210 R CA 1.575 57.508 56.100 -0.277 0.000 0.951 210 R CB 0.046 29.896 30.300 -0.751 0.000 0.851 210 R HN 0.376 nan 8.270 nan 0.000 0.434 211 W N 0.301 121.684 121.300 0.137 0.000 2.381 211 W HA 0.145 4.807 4.660 0.003 0.000 0.329 211 W C 0.969 177.565 176.519 0.129 0.000 1.157 211 W CA -0.099 57.320 57.345 0.124 0.000 1.240 211 W CB 1.550 31.093 29.460 0.138 0.000 1.199 211 W HN 0.174 nan 8.180 nan 0.000 0.579 212 T N -2.981 111.769 114.554 0.327 0.000 2.987 212 T HA -0.039 4.312 4.350 0.002 0.000 0.248 212 T C -0.057 174.782 174.700 0.231 0.000 0.997 212 T CA 0.161 62.404 62.100 0.239 0.000 1.013 212 T CB 0.138 69.103 68.868 0.162 0.000 1.077 212 T HN 0.167 nan 8.240 nan 0.000 0.483 213 D N 1.610 122.150 120.400 0.234 0.000 2.280 213 D HA 0.134 4.775 4.640 0.002 0.000 0.243 213 D C 1.131 177.529 176.300 0.163 0.000 1.129 213 D CA -1.175 52.925 54.000 0.167 0.000 0.848 213 D CB 0.610 41.459 40.800 0.082 0.000 1.107 213 D HN 0.447 nan 8.370 nan 0.000 0.471 214 W N 4.189 125.511 121.300 0.038 0.000 2.374 214 W HA -0.155 4.510 4.660 0.009 0.000 0.288 214 W C 0.670 177.175 176.519 -0.022 0.000 1.218 214 W CA 0.378 57.715 57.345 -0.013 0.000 1.245 214 W CB -0.493 28.953 29.460 -0.025 0.000 1.126 214 W HN 0.396 nan 8.180 nan 0.000 0.545 215 Q N 1.355 120.637 119.800 -0.863 0.000 2.224 215 Q HA -0.167 4.174 4.340 0.002 0.000 0.203 215 Q C 2.101 177.893 176.000 -0.346 0.000 0.970 215 Q CA 1.715 56.975 55.803 -0.905 0.000 0.865 215 Q CB -0.340 27.897 28.738 -0.835 0.000 0.922 215 Q HN 0.479 nan 8.270 nan 0.000 0.445 216 K N 0.397 120.681 120.400 -0.193 0.000 2.116 216 K HA -0.001 4.320 4.320 0.002 0.000 0.203 216 K C 2.009 178.475 176.600 -0.223 0.000 1.052 216 K CA 0.866 57.114 56.287 -0.065 0.000 0.952 216 K CB 0.011 32.577 32.500 0.110 0.000 0.729 216 K HN 0.101 nan 8.250 nan 0.000 0.446 217 A N 1.581 124.122 122.820 -0.465 0.000 1.930 217 A HA -0.173 4.149 4.320 0.002 0.000 0.217 217 A C 2.114 179.535 177.584 -0.272 0.000 1.175 217 A CA 1.440 52.990 52.037 -0.812 0.000 0.627 217 A CB -0.571 18.109 19.000 -0.534 0.000 0.815 217 A HN 0.363 nan 8.150 nan 0.000 0.443 218 R N -1.668 118.774 120.500 -0.096 0.000 2.083 218 R HA -0.237 4.104 4.340 0.002 0.000 0.237 218 R C 2.026 178.309 176.300 -0.030 0.000 1.137 218 R CA 2.060 58.162 56.100 0.002 0.000 0.951 218 R CB -0.523 29.756 30.300 -0.035 0.000 0.851 218 R HN 0.685 nan 8.270 nan 0.000 0.434 219 W N 1.456 122.638 121.300 -0.197 0.000 2.318 219 W HA -0.197 4.463 4.660 0.001 0.000 0.313 219 W C 1.973 178.374 176.519 -0.197 0.000 1.221 219 W CA 2.461 59.707 57.345 -0.164 0.000 1.266 219 W CB -0.536 28.836 29.460 -0.147 0.000 1.150 219 W HN 0.034 nan 8.180 nan 0.000 0.496 220 T N 0.536 115.010 114.554 -0.134 0.000 2.737 220 T HA -0.202 4.149 4.350 0.002 0.000 0.265 220 T C 1.416 175.670 174.700 -0.744 0.000 1.038 220 T CA 1.809 63.638 62.100 -0.452 0.000 1.144 220 T CB -0.657 67.888 68.868 -0.539 0.000 0.866 220 T HN 0.032 nan 8.240 nan 0.000 0.434 221 F N 0.947 120.749 119.950 -0.246 0.000 2.615 221 F HA 0.270 4.799 4.527 0.002 0.000 0.297 221 F C 2.361 178.050 175.800 -0.185 0.000 1.124 221 F CA -0.060 57.828 58.000 -0.188 0.000 1.451 221 F CB -0.363 38.542 39.000 -0.157 0.000 1.103 221 F HN -0.030 nan 8.300 nan 0.000 0.569 222 R N 0.487 120.894 120.500 -0.155 0.000 2.081 222 R HA -0.165 4.176 4.340 0.002 0.000 0.235 222 R C 2.105 178.240 176.300 -0.276 0.000 1.131 222 R CA 1.440 57.425 56.100 -0.192 0.000 0.960 222 R CB -0.110 30.056 30.300 -0.223 0.000 0.856 222 R HN 0.145 nan 8.270 nan 0.000 0.436 223 Q N 0.292 119.808 119.800 -0.473 0.000 2.226 223 Q HA -0.111 4.230 4.340 0.002 0.000 0.204 223 Q C 1.736 177.595 176.000 -0.236 0.000 0.975 223 Q CA 1.053 56.599 55.803 -0.430 0.000 0.866 223 Q CB 0.022 28.381 28.738 -0.632 0.000 0.915 223 Q HN 0.438 nan 8.270 nan 0.000 0.440 224 L N 0.546 121.654 121.223 -0.191 0.000 2.653 224 L HA 0.079 4.421 4.340 0.002 0.000 0.231 224 L C 1.609 178.481 176.870 0.003 0.000 1.153 224 L CA -0.050 54.745 54.840 -0.075 0.000 0.933 224 L CB 0.051 42.084 42.059 -0.044 0.000 1.175 224 L HN 0.136 nan 8.230 nan 0.000 0.473 225 E N 0.774 120.965 120.200 -0.015 0.000 2.160 225 E HA -0.242 4.109 4.350 0.002 0.000 0.195 225 E C 1.385 178.013 176.600 0.047 0.000 0.991 225 E CA 1.463 57.872 56.400 0.016 0.000 0.810 225 E CB 0.032 29.728 29.700 -0.008 0.000 0.742 225 E HN 0.578 nan 8.360 nan 0.000 0.466 226 D N 0.958 121.385 120.400 0.046 0.000 2.347 226 D HA -0.130 4.511 4.640 0.002 0.000 0.215 226 D C 1.752 178.198 176.300 0.243 0.000 0.976 226 D CA 0.487 54.546 54.000 0.099 0.000 0.884 226 D CB -0.307 40.527 40.800 0.056 0.000 0.915 226 D HN 0.448 nan 8.370 nan 0.000 0.526 227 I N -3.575 117.097 120.570 0.170 0.000 3.883 227 I HA 0.187 4.358 4.170 0.002 0.000 0.326 227 I C -0.458 175.684 176.117 0.041 0.000 1.283 227 I CA -0.106 61.276 61.300 0.137 0.000 1.161 227 I CB -0.133 37.842 38.000 -0.041 0.000 1.012 227 I HN -0.362 nan 8.210 nan 0.000 0.421 228 D N 2.487 122.965 120.400 0.130 0.000 2.705 228 D HA -0.141 4.500 4.640 0.002 0.000 0.240 228 D C -0.031 176.276 176.300 0.011 0.000 1.137 228 D CA 0.630 54.698 54.000 0.113 0.000 0.677 228 D CB -0.992 39.977 40.800 0.282 0.000 1.049 228 D HN 0.427 nan 8.370 nan 0.000 0.427 229 L N 0.649 121.866 121.223 -0.011 0.000 2.540 229 L HA -0.067 4.274 4.340 0.002 0.000 0.276 229 L C 1.956 178.808 176.870 -0.029 0.000 1.212 229 L CA 0.000 54.814 54.840 -0.044 0.000 0.893 229 L CB 0.249 42.299 42.059 -0.015 0.000 1.138 229 L HN 0.220 nan 8.230 nan 0.000 0.491 230 Y N 5.492 125.683 120.300 -0.182 0.000 2.200 230 Y HA -0.132 4.420 4.550 0.003 0.000 0.290 230 Y C 0.480 176.350 175.900 -0.050 0.000 1.137 230 Y CA 0.946 58.958 58.100 -0.146 0.000 1.163 230 Y CB 0.336 38.655 38.460 -0.235 0.000 0.988 230 Y HN 0.501 nan 8.280 nan 0.000 0.518 231 F N -1.400 118.570 119.950 0.034 0.000 2.713 231 F HA 0.589 5.118 4.527 0.003 0.000 0.311 231 F C -2.002 173.714 175.800 -0.139 0.000 1.141 231 F CA -2.755 55.197 58.000 -0.081 0.000 0.939 231 F CB 0.364 39.352 39.000 -0.019 0.000 1.325 231 F HN -0.294 nan 8.300 nan 0.000 0.453 232 I N 2.070 122.788 120.570 0.247 0.000 2.418 232 I HA 0.404 4.575 4.170 0.002 0.000 0.287 232 I C -0.646 175.459 176.117 -0.020 0.000 1.008 232 I CA -0.445 60.845 61.300 -0.017 0.000 1.104 232 I CB 1.802 39.492 38.000 -0.516 0.000 1.264 232 I HN 0.788 nan 8.210 nan 0.000 0.438 233 E N 5.788 126.018 120.200 0.049 0.000 2.235 233 E HA 0.636 4.987 4.350 0.002 0.000 0.265 233 E C 0.127 176.671 176.600 -0.094 0.000 0.940 233 E CA -0.610 55.745 56.400 -0.076 0.000 0.819 233 E CB 1.845 31.534 29.700 -0.018 0.000 1.206 233 E HN 0.767 nan 8.360 nan 0.000 0.409 234 A N 2.275 124.981 122.820 -0.190 0.000 2.596 234 A HA -0.251 4.070 4.320 0.002 0.000 0.300 234 A C 1.171 178.589 177.584 -0.278 0.000 1.495 234 A CA 0.900 52.638 52.037 -0.498 0.000 0.769 234 A CB -2.431 15.978 19.000 -0.984 0.000 1.047 234 A HN 0.749 nan 8.150 nan 0.000 0.436 235 C N -1.076 118.232 119.300 0.012 0.000 2.500 235 C HA 0.487 4.948 4.460 0.002 0.000 0.279 235 C C 1.346 176.504 174.990 0.280 0.000 1.288 235 C CA 1.448 60.585 59.018 0.199 0.000 1.710 235 C CB -0.773 27.000 27.740 0.056 0.000 2.052 235 C HN 0.656 nan 8.230 nan 0.000 0.488 236 L N 0.351 121.660 121.223 0.143 0.000 2.260 236 L HA 0.441 4.782 4.340 0.002 0.000 0.265 236 L C -0.529 176.611 176.870 0.451 0.000 1.015 236 L CA -0.888 54.062 54.840 0.183 0.000 0.826 236 L CB 0.559 42.513 42.059 -0.175 0.000 1.373 236 L HN 0.069 nan 8.230 nan 0.000 0.450 237 Q N 0.303 120.348 119.800 0.408 0.000 2.364 237 Q HA -0.001 4.340 4.340 0.002 0.000 0.267 237 Q C 0.697 177.012 176.000 0.526 0.000 0.999 237 Q CA 0.252 56.320 55.803 0.442 0.000 0.886 237 Q CB 0.507 29.403 28.738 0.263 0.000 1.243 237 Q HN 0.483 nan 8.270 nan 0.000 0.415 238 H N 2.266 121.564 119.070 0.380 0.000 2.457 238 H HA -0.095 4.464 4.556 0.004 0.000 0.294 238 H C 0.047 175.522 175.328 0.246 0.000 1.064 238 H CA 1.185 57.490 56.048 0.428 0.000 1.330 238 H CB 0.721 30.648 29.762 0.275 0.000 1.395 238 H HN 0.537 nan 8.280 nan 0.000 0.541 239 D N 0.398 120.941 120.400 0.240 0.000 2.347 239 D HA -0.086 4.556 4.640 0.002 0.000 0.213 239 D C 0.250 176.517 176.300 -0.055 0.000 0.985 239 D CA 0.458 54.498 54.000 0.067 0.000 0.879 239 D CB -0.189 40.655 40.800 0.072 0.000 0.919 239 D HN 0.331 nan 8.370 nan 0.000 0.526 240 D N 0.889 121.310 120.400 0.034 0.000 2.563 240 D HA 0.023 4.664 4.640 0.002 0.000 0.222 240 D C 1.128 177.430 176.300 0.004 0.000 1.145 240 D CA -0.297 53.732 54.000 0.047 0.000 1.001 240 D CB 0.181 41.069 40.800 0.146 0.000 1.049 240 D HN -0.204 nan 8.370 nan 0.000 0.515 241 L N 2.872 123.962 121.223 -0.220 0.000 2.109 241 L HA 0.022 4.363 4.340 0.002 0.000 0.207 241 L C 2.101 178.864 176.870 -0.179 0.000 1.086 241 L CA 1.092 55.711 54.840 -0.369 0.000 0.760 241 L CB -0.464 41.301 42.059 -0.490 0.000 0.910 241 L HN 0.541 nan 8.230 nan 0.000 0.437 242 I N -0.986 119.500 120.570 -0.141 0.000 2.286 242 I HA -0.221 3.950 4.170 0.002 0.000 0.248 242 I C 2.408 178.403 176.117 -0.204 0.000 1.115 242 I CA 1.249 62.458 61.300 -0.152 0.000 1.392 242 I CB -0.855 37.072 38.000 -0.122 0.000 1.065 242 I HN 0.341 nan 8.210 nan 0.000 0.418 243 G N -0.035 108.694 108.800 -0.118 0.000 2.418 243 G HA2 -0.265 3.696 3.960 0.002 0.000 0.217 243 G HA3 -0.265 3.696 3.960 0.002 0.000 0.217 243 G C 1.347 176.142 174.900 -0.175 0.000 1.158 243 G CA 0.793 45.806 45.100 -0.145 0.000 0.771 243 G HN 0.383 nan 8.290 nan 0.000 0.545 244 H N 0.044 119.051 119.070 -0.105 0.000 2.387 244 H HA -0.066 4.490 4.556 0.001 0.000 0.299 244 H C 2.636 177.887 175.328 -0.127 0.000 1.090 244 H CA 1.815 57.834 56.048 -0.048 0.000 1.332 244 H CB -0.029 29.760 29.762 0.044 0.000 1.386 244 H HN 0.541 nan 8.280 nan 0.000 0.516 245 Q N 1.484 121.240 119.800 -0.074 0.000 2.084 245 Q HA -0.132 4.209 4.340 0.002 0.000 0.202 245 Q C 1.727 177.570 176.000 -0.261 0.000 0.978 245 Q CA 1.779 57.498 55.803 -0.139 0.000 0.844 245 Q CB -0.026 28.622 28.738 -0.150 0.000 0.898 245 Q HN 0.291 nan 8.270 nan 0.000 0.426 246 K N -0.312 119.787 120.400 -0.501 0.000 2.097 246 K HA -0.073 4.248 4.320 0.002 0.000 0.205 246 K C 2.039 178.227 176.600 -0.686 0.000 1.050 246 K CA 1.174 56.936 56.287 -0.875 0.000 0.938 246 K CB -0.222 31.179 32.500 -1.831 0.000 0.718 246 K HN 0.232 nan 8.250 nan 0.000 0.442 247 L N 1.035 122.028 121.223 -0.384 0.000 2.027 247 L HA -0.079 4.262 4.340 0.002 0.000 0.206 247 L C 2.210 179.073 176.870 -0.011 0.000 1.074 247 L CA 1.746 56.596 54.840 0.015 0.000 0.745 247 L CB -0.673 41.437 42.059 0.084 0.000 0.898 247 L HN 0.108 nan 8.230 nan 0.000 0.433 248 A N -0.379 122.414 122.820 -0.046 0.000 1.958 248 A HA -0.222 4.099 4.320 0.002 0.000 0.221 248 A C 2.357 179.922 177.584 -0.032 0.000 1.178 248 A CA 2.137 54.157 52.037 -0.029 0.000 0.642 248 A CB -1.166 17.824 19.000 -0.016 0.000 0.816 248 A HN 0.609 nan 8.150 nan 0.000 0.453 249 A N -1.267 121.521 122.820 -0.055 0.000 2.072 249 A HA 0.463 4.784 4.320 0.002 0.000 0.216 249 A C 2.254 179.839 177.584 0.002 0.000 1.156 249 A CA 1.386 53.400 52.037 -0.039 0.000 0.701 249 A CB -0.484 18.476 19.000 -0.068 0.000 0.816 249 A HN 0.935 nan 8.150 nan 0.000 0.458 250 A N 0.261 123.105 122.820 0.040 0.000 1.984 250 A HA 0.353 4.674 4.320 0.002 0.000 0.214 250 A C 1.263 178.891 177.584 0.074 0.000 1.173 250 A CA 0.528 52.628 52.037 0.106 0.000 0.673 250 A CB -0.566 18.594 19.000 0.266 0.000 0.830 250 A HN 0.726 nan 8.150 nan 0.000 0.453 251 I N -2.321 118.281 120.570 0.054 0.000 3.211 251 I HA 0.251 4.423 4.170 0.002 0.000 0.297 251 I C 0.643 176.764 176.117 0.006 0.000 1.095 251 I CA -0.180 61.139 61.300 0.030 0.000 1.239 251 I CB 0.433 38.437 38.000 0.006 0.000 1.455 251 I HN 0.232 nan 8.210 nan 0.000 0.630 252 N N 0.512 119.211 118.700 -0.001 0.000 2.204 252 N HA 0.125 4.866 4.740 0.002 0.000 0.219 252 N C -0.153 175.338 175.510 -0.030 0.000 1.151 252 N CA -0.214 52.828 53.050 -0.012 0.000 0.867 252 N CB 0.109 38.592 38.487 -0.006 0.000 1.043 252 N HN 0.872 nan 8.380 nan 0.000 0.516 253 T N -1.580 112.947 114.554 -0.044 0.000 2.598 253 T HA 0.476 4.827 4.350 0.002 0.000 0.254 253 T C -0.177 174.474 174.700 -0.081 0.000 0.889 253 T CA -0.861 61.195 62.100 -0.074 0.000 1.091 253 T CB 1.040 69.859 68.868 -0.082 0.000 1.437 253 T HN -0.098 nan 8.240 nan 0.000 0.542 254 R N 0.394 120.838 120.500 -0.093 0.000 2.298 254 R HA 0.538 4.879 4.340 0.002 0.000 0.310 254 R C -1.080 175.181 176.300 -0.066 0.000 1.068 254 R CA -0.614 55.442 56.100 -0.073 0.000 0.957 254 R CB 0.360 30.626 30.300 -0.056 0.000 1.003 254 R HN 0.284 nan 8.270 nan 0.000 0.454 255 L N 3.658 124.833 121.223 -0.080 0.000 2.307 255 L HA 0.334 4.675 4.340 0.002 0.000 0.282 255 L C -0.642 176.143 176.870 -0.141 0.000 1.051 255 L CA -0.227 54.560 54.840 -0.090 0.000 0.804 255 L CB 1.178 43.221 42.059 -0.026 0.000 1.197 255 L HN 0.716 nan 8.230 nan 0.000 0.431 256 C N 2.753 121.917 119.300 -0.227 0.000 2.335 256 C HA 0.999 5.460 4.460 0.002 0.000 0.363 256 C C 0.751 175.559 174.990 -0.304 0.000 1.198 256 C CA -0.104 58.702 59.018 -0.354 0.000 2.279 256 C CB 0.586 27.974 27.740 -0.587 0.000 2.334 256 C HN 1.014 nan 8.230 nan 0.000 0.559 257 G N -1.283 107.191 108.800 -0.543 0.000 2.619 257 G HA2 0.650 4.611 3.960 0.002 0.000 0.305 257 G HA3 0.650 4.611 3.960 0.002 0.000 0.305 257 G C -0.135 174.014 174.900 -1.252 0.000 1.330 257 G CA 0.131 44.581 45.100 -1.083 0.000 0.789 257 G HN 1.993 nan 8.290 nan 0.000 0.487 258 A N -1.102 120.546 122.820 -1.953 0.000 2.887 258 A HA -0.195 4.126 4.320 0.002 0.000 0.257 258 A C 1.424 178.836 177.584 -0.286 0.000 1.372 258 A CA 2.125 53.485 52.037 -1.129 0.000 0.879 258 A CB -2.074 16.248 19.000 -1.129 0.000 1.082 258 A HN 1.165 nan 8.150 nan 0.000 0.703 259 E N -0.717 119.403 120.200 -0.134 0.000 2.085 259 E HA -0.149 4.202 4.350 0.002 0.000 0.194 259 E C 1.695 178.242 176.600 -0.088 0.000 0.994 259 E CA 1.700 58.057 56.400 -0.072 0.000 0.801 259 E CB -0.129 29.566 29.700 -0.008 0.000 0.743 259 E HN 0.863 nan 8.360 nan 0.000 0.453 260 M N 0.856 120.426 119.600 -0.049 0.000 2.428 260 M HA 0.064 4.545 4.480 0.002 0.000 0.239 260 M C 0.652 176.871 176.300 -0.134 0.000 1.121 260 M CA -0.206 54.916 55.300 -0.296 0.000 1.019 260 M CB 0.639 32.868 32.600 -0.618 0.000 1.485 260 M HN -0.019 nan 8.290 nan 0.000 0.484 261 S N 0.799 116.556 115.700 0.095 0.000 2.603 261 S HA 0.401 4.872 4.470 0.002 0.000 0.268 261 S C 0.279 174.960 174.600 0.136 0.000 1.317 261 S CA -0.509 57.816 58.200 0.207 0.000 1.012 261 S CB 0.877 64.254 63.200 0.295 0.000 0.926 261 S HN 0.353 nan 8.310 nan 0.000 0.539 262 T N -1.676 112.986 114.554 0.180 0.000 2.893 262 T HA 0.713 5.064 4.350 0.002 0.000 0.291 262 T C -0.101 174.714 174.700 0.193 0.000 1.028 262 T CA 0.108 62.320 62.100 0.186 0.000 0.995 262 T CB 0.766 69.773 68.868 0.231 0.000 1.051 262 T HN 2.372 nan 8.240 nan 0.000 0.470 263 T N 0.217 114.865 114.554 0.156 0.000 0.541 263 T HA -0.189 4.163 4.350 0.002 0.000 0.774 263 T C 0.821 175.485 174.700 -0.060 0.000 0.992 263 T CA 0.487 62.642 62.100 0.092 0.000 4.077 263 T CB -0.948 68.095 68.868 0.291 0.000 2.303 263 T HN 1.366 nan 8.240 nan 0.000 0.398 264 R N 0.789 121.095 120.500 -0.322 0.000 2.189 264 R HA 0.122 4.463 4.340 0.002 0.000 0.218 264 R C 1.836 177.967 176.300 -0.280 0.000 1.074 264 R CA 1.645 57.541 56.100 -0.340 0.000 0.991 264 R CB -0.499 29.527 30.300 -0.457 0.000 0.883 264 R HN 0.624 nan 8.270 nan 0.000 0.457 265 F N 2.129 122.112 119.950 0.054 0.000 2.146 265 F HA 0.008 4.534 4.527 -0.001 0.000 0.298 265 F C 2.290 178.139 175.800 0.082 0.000 1.096 265 F CA 1.120 59.157 58.000 0.062 0.000 1.275 265 F CB -0.452 38.588 39.000 0.066 0.000 1.008 265 F HN 0.017 nan 8.300 nan 0.000 0.480 266 E N 0.452 120.816 120.200 0.272 0.000 2.047 266 E HA -0.154 4.198 4.350 0.002 0.000 0.191 266 E C 2.481 179.254 176.600 0.289 0.000 0.987 266 E CA 0.969 57.530 56.400 0.268 0.000 0.799 266 E CB -0.391 29.489 29.700 0.299 0.000 0.752 266 E HN 0.353 nan 8.360 nan 0.000 0.449 267 A N 1.359 124.273 122.820 0.156 0.000 1.908 267 A HA -0.284 4.037 4.320 0.002 0.000 0.218 267 A C 2.114 179.751 177.584 0.089 0.000 1.181 267 A CA 1.712 53.795 52.037 0.076 0.000 0.627 267 A CB -0.519 18.460 19.000 -0.034 0.000 0.818 267 A HN 0.224 nan 8.150 nan 0.000 0.445 268 Q N -0.780 119.061 119.800 0.068 0.000 2.123 268 Q HA -0.178 4.163 4.340 0.002 0.000 0.199 268 Q C 2.069 178.101 176.000 0.053 0.000 0.966 268 Q CA 1.423 57.256 55.803 0.050 0.000 0.845 268 Q CB -0.130 28.647 28.738 0.066 0.000 0.907 268 Q HN 0.806 nan 8.270 nan 0.000 0.439 269 E N -0.471 119.783 120.200 0.089 0.000 2.077 269 E HA -0.207 4.144 4.350 0.002 0.000 0.193 269 E C 1.447 178.041 176.600 -0.009 0.000 0.989 269 E CA 1.174 57.590 56.400 0.026 0.000 0.800 269 E CB -0.154 29.545 29.700 -0.002 0.000 0.746 269 E HN 0.451 nan 8.360 nan 0.000 0.452 270 W N 0.268 121.499 121.300 -0.116 0.000 2.335 270 W HA -0.210 4.453 4.660 0.004 0.000 0.311 270 W C 2.181 178.585 176.519 -0.191 0.000 1.213 270 W CA 0.298 57.543 57.345 -0.168 0.000 1.274 270 W CB -0.425 28.919 29.460 -0.192 0.000 1.148 270 W HN 0.197 nan 8.180 nan 0.000 0.498 271 L N 0.259 121.495 121.223 0.021 0.000 2.042 271 L HA -0.208 4.133 4.340 0.002 0.000 0.210 271 L C 2.145 178.829 176.870 -0.310 0.000 1.076 271 L CA 1.922 56.613 54.840 -0.247 0.000 0.749 271 L CB -1.611 40.154 42.059 -0.490 0.000 0.893 271 L HN -0.011 nan 8.230 nan 0.000 0.432 272 E N -0.670 119.414 120.200 -0.193 0.000 2.047 272 E HA -0.201 4.151 4.350 0.002 0.000 0.191 272 E C 2.285 178.857 176.600 -0.046 0.000 0.987 272 E CA 1.344 57.707 56.400 -0.061 0.000 0.799 272 E CB 0.035 29.738 29.700 0.006 0.000 0.752 272 E HN 0.262 nan 8.360 nan 0.000 0.449 273 K N -1.352 119.004 120.400 -0.072 0.000 2.284 273 K HA 0.017 4.338 4.320 0.002 0.000 0.198 273 K C 1.660 178.203 176.600 -0.096 0.000 1.048 273 K CA 1.315 57.547 56.287 -0.093 0.000 0.987 273 K CB 0.376 32.790 32.500 -0.143 0.000 0.800 273 K HN 0.245 nan 8.250 nan 0.000 0.486 274 T N -4.364 110.147 114.554 -0.071 0.000 2.978 274 T HA 0.156 4.507 4.350 0.002 0.000 0.248 274 T C 1.219 175.913 174.700 -0.011 0.000 1.018 274 T CA 0.529 62.608 62.100 -0.035 0.000 1.026 274 T CB 0.568 69.456 68.868 0.033 0.000 1.032 274 T HN 0.186 nan 8.240 nan 0.000 0.485 275 G N 3.173 111.961 108.800 -0.020 0.000 2.249 275 G HA2 -0.252 3.709 3.960 0.002 0.000 0.273 275 G HA3 -0.252 3.709 3.960 0.002 0.000 0.273 275 G C 0.181 175.075 174.900 -0.010 0.000 1.036 275 G CA 0.249 45.337 45.100 -0.020 0.000 0.824 275 G HN 1.174 nan 8.290 nan 0.000 0.504 276 I N -2.387 118.192 120.570 0.015 0.000 2.932 276 I HA 0.381 4.552 4.170 0.002 0.000 0.295 276 I C 1.194 177.278 176.117 -0.054 0.000 1.227 276 I CA 0.589 61.881 61.300 -0.013 0.000 1.429 276 I CB 0.546 38.529 38.000 -0.028 0.000 1.339 276 I HN -0.055 nan 8.210 nan 0.000 0.589 277 S N 3.107 118.763 115.700 -0.073 0.000 2.524 277 S HA 0.270 4.741 4.470 0.002 0.000 0.215 277 S C 0.234 174.786 174.600 -0.078 0.000 0.986 277 S CA -0.219 57.942 58.200 -0.065 0.000 0.911 277 S CB 0.338 63.501 63.200 -0.061 0.000 0.805 277 S HN 0.505 nan 8.310 nan 0.000 0.501 278 V N 2.213 122.041 119.914 -0.144 0.000 2.569 278 V HA 0.424 4.545 4.120 0.002 0.000 0.301 278 V C -0.653 175.289 176.094 -0.252 0.000 1.044 278 V CA -0.718 61.473 62.300 -0.181 0.000 0.874 278 V CB 1.856 33.508 31.823 -0.285 0.000 1.002 278 V HN -0.016 nan 8.190 nan 0.000 0.424 279 V N 5.060 124.853 119.914 -0.202 0.000 2.439 279 V HA 0.370 4.492 4.120 0.002 0.000 0.282 279 V C 0.444 176.401 176.094 -0.228 0.000 1.039 279 V CA -0.216 61.930 62.300 -0.257 0.000 0.913 279 V CB 1.610 33.317 31.823 -0.194 0.000 0.983 279 V HN 0.982 nan 8.190 nan 0.000 0.460 280 Q N 1.504 121.139 119.800 -0.275 0.000 2.157 280 Q HA 0.217 4.558 4.340 0.002 0.000 0.229 280 Q C 0.268 176.163 176.000 -0.175 0.000 0.827 280 Q CA -0.252 55.438 55.803 -0.188 0.000 1.055 280 Q CB 0.966 29.609 28.738 -0.160 0.000 1.157 280 Q HN 0.778 nan 8.270 nan 0.000 0.482 281 S N 2.207 117.779 115.700 -0.213 0.000 2.593 281 S HA -0.076 4.395 4.470 0.002 0.000 0.300 281 S C -0.031 174.428 174.600 -0.236 0.000 1.267 281 S CA 0.333 58.420 58.200 -0.189 0.000 1.065 281 S CB 0.372 63.463 63.200 -0.182 0.000 0.807 281 S HN 0.233 nan 8.310 nan 0.000 0.499 282 D N 0.823 121.126 120.400 -0.162 0.000 2.256 282 D HA 0.157 4.798 4.640 0.002 0.000 0.250 282 D C 0.732 176.931 176.300 -0.168 0.000 1.093 282 D CA -0.515 53.408 54.000 -0.128 0.000 0.882 282 D CB 0.441 41.235 40.800 -0.011 0.000 1.185 282 D HN 0.509 nan 8.370 nan 0.000 0.437 283 Y N 2.764 123.000 120.300 -0.107 0.000 2.096 283 Y HA -0.321 4.231 4.550 0.004 0.000 0.278 283 Y C 1.830 177.682 175.900 -0.079 0.000 1.192 283 Y CA 2.144 60.161 58.100 -0.139 0.000 1.143 283 Y CB -0.494 37.881 38.460 -0.143 0.000 0.963 283 Y HN 0.534 nan 8.280 nan 0.000 0.505 284 N N -1.063 117.694 118.700 0.096 0.000 2.235 284 N HA 0.164 4.905 4.740 0.002 0.000 0.209 284 N C 0.869 176.353 175.510 -0.042 0.000 1.122 284 N CA 0.030 53.099 53.050 0.033 0.000 0.845 284 N CB 0.227 38.715 38.487 0.002 0.000 1.004 284 N HN 0.233 nan 8.380 nan 0.000 0.499 285 R N -0.658 119.813 120.500 -0.048 0.000 2.437 285 R HA 0.170 4.512 4.340 0.002 0.000 0.184 285 R C 1.400 177.809 176.300 0.181 0.000 0.850 285 R CA 0.742 56.806 56.100 -0.060 0.000 1.073 285 R CB -0.329 29.804 30.300 -0.279 0.000 1.336 285 R HN 0.411 nan 8.270 nan 0.000 0.640 286 C N -0.648 118.703 119.300 0.085 0.000 2.522 286 C HA 0.427 4.888 4.460 0.002 0.000 0.271 286 C C 1.509 176.597 174.990 0.164 0.000 1.425 286 C CA 0.442 59.520 59.018 0.100 0.000 1.751 286 C CB -0.281 27.450 27.740 -0.015 0.000 1.775 286 C HN 0.685 nan 8.230 nan 0.000 0.557 287 G N -0.910 108.019 108.800 0.214 0.000 2.485 287 G HA2 0.442 4.403 3.960 0.002 0.000 0.181 287 G HA3 0.442 4.403 3.960 0.002 0.000 0.181 287 G C 0.736 175.831 174.900 0.325 0.000 0.999 287 G CA 0.461 45.780 45.100 0.366 0.000 0.721 287 G HN 2.243 nan 8.290 nan 0.000 0.486 288 G N -1.471 107.416 108.800 0.145 0.000 2.549 288 G HA2 0.135 4.096 3.960 0.002 0.000 0.404 288 G HA3 0.135 4.096 3.960 0.002 0.000 0.404 288 G C 0.820 175.705 174.900 -0.025 0.000 1.292 288 G CA 0.169 45.333 45.100 0.106 0.000 0.935 288 G HN 1.159 nan 8.290 nan 0.000 0.512 289 V N 0.515 120.400 119.914 -0.049 0.000 2.332 289 V HA -0.175 3.946 4.120 0.002 0.000 0.248 289 V C 3.164 179.173 176.094 -0.142 0.000 1.055 289 V CA 3.283 65.455 62.300 -0.213 0.000 1.038 289 V CB -1.031 30.489 31.823 -0.505 0.000 0.651 289 V HN 0.953 nan 8.190 nan 0.000 0.450 290 T N -0.699 113.858 114.554 0.005 0.000 2.788 290 T HA -0.214 4.138 4.350 0.002 0.000 0.268 290 T C 1.911 176.477 174.700 -0.223 0.000 1.044 290 T CA 1.797 63.899 62.100 0.003 0.000 1.139 290 T CB -0.130 68.808 68.868 0.118 0.000 0.867 290 T HN 0.515 nan 8.240 nan 0.000 0.454 291 E N 0.842 120.844 120.200 -0.331 0.000 2.076 291 E HA 0.077 4.428 4.350 0.002 0.000 0.190 291 E C 2.040 178.510 176.600 -0.216 0.000 0.979 291 E CA 0.637 56.816 56.400 -0.368 0.000 0.807 291 E CB -0.454 29.067 29.700 -0.298 0.000 0.761 291 E HN 0.403 nan 8.360 nan 0.000 0.454 292 L N 0.222 121.321 121.223 -0.207 0.000 2.079 292 L HA -0.195 4.147 4.340 0.002 0.000 0.210 292 L C 2.407 179.277 176.870 0.001 0.000 1.081 292 L CA 0.920 55.622 54.840 -0.229 0.000 0.752 292 L CB -0.427 41.263 42.059 -0.614 0.000 0.896 292 L HN 0.248 nan 8.230 nan 0.000 0.433 293 L N -0.740 120.527 121.223 0.073 0.000 2.042 293 L HA -0.257 4.084 4.340 0.002 0.000 0.210 293 L C 2.791 179.690 176.870 0.047 0.000 1.076 293 L CA 1.392 56.317 54.840 0.142 0.000 0.749 293 L CB -0.459 41.661 42.059 0.102 0.000 0.893 293 L HN 0.226 nan 8.230 nan 0.000 0.432 294 R N -0.119 120.357 120.500 -0.039 0.000 2.092 294 R HA -0.075 4.266 4.340 0.002 0.000 0.231 294 R C 2.278 178.547 176.300 -0.052 0.000 1.119 294 R CA 1.146 57.207 56.100 -0.066 0.000 0.970 294 R CB -0.205 30.006 30.300 -0.148 0.000 0.864 294 R HN 0.313 nan 8.270 nan 0.000 0.440 295 I N 0.546 121.077 120.570 -0.065 0.000 2.286 295 I HA -0.307 3.865 4.170 0.002 0.000 0.248 295 I C 2.615 178.738 176.117 0.009 0.000 1.115 295 I CA 1.127 62.398 61.300 -0.049 0.000 1.392 295 I CB -0.215 37.734 38.000 -0.086 0.000 1.065 295 I HN 0.274 nan 8.210 nan 0.000 0.418 296 M N 0.903 120.536 119.600 0.056 0.000 2.080 296 M HA -0.265 4.217 4.480 0.002 0.000 0.260 296 M C 1.691 178.018 176.300 0.045 0.000 1.068 296 M CA 2.068 57.412 55.300 0.075 0.000 1.109 296 M CB -0.237 32.442 32.600 0.131 0.000 1.342 296 M HN 0.161 nan 8.290 nan 0.000 0.405 297 D N 0.597 121.025 120.400 0.048 0.000 2.117 297 D HA -0.116 4.526 4.640 0.002 0.000 0.197 297 D C 1.960 178.303 176.300 0.071 0.000 0.987 297 D CA 1.549 55.581 54.000 0.053 0.000 0.829 297 D CB -0.469 40.355 40.800 0.040 0.000 0.961 297 D HN 0.493 nan 8.370 nan 0.000 0.460 298 I N 0.691 121.302 120.570 0.069 0.000 2.226 298 I HA -0.289 3.882 4.170 0.002 0.000 0.245 298 I C 2.512 178.760 176.117 0.218 0.000 1.100 298 I CA 0.704 62.087 61.300 0.138 0.000 1.374 298 I CB -0.300 37.760 38.000 0.100 0.000 1.057 298 I HN 0.055 nan 8.210 nan 0.000 0.413 299 C N 0.402 119.775 119.300 0.121 0.000 2.413 299 C HA -0.190 4.271 4.460 0.002 0.000 0.276 299 C C 2.792 177.834 174.990 0.087 0.000 1.236 299 C CA 1.063 60.139 59.018 0.097 0.000 1.735 299 C CB -1.035 26.721 27.740 0.027 0.000 2.031 299 C HN 0.527 nan 8.230 nan 0.000 0.474 300 E N -0.029 120.203 120.200 0.053 0.000 2.070 300 E HA -0.323 4.028 4.350 0.002 0.000 0.197 300 E C 1.940 178.569 176.600 0.048 0.000 1.004 300 E CA 1.888 58.304 56.400 0.027 0.000 0.805 300 E CB -0.292 29.426 29.700 0.030 0.000 0.744 300 E HN 0.812 nan 8.360 nan 0.000 0.451 301 H N -0.485 118.576 119.070 -0.016 0.000 2.352 301 H HA -0.135 4.420 4.556 -0.002 0.000 0.299 301 H C 1.317 176.539 175.328 -0.176 0.000 1.097 301 H CA 2.374 58.359 56.048 -0.104 0.000 1.311 301 H CB -0.245 29.423 29.762 -0.156 0.000 1.377 301 H HN 0.281 nan 8.280 nan 0.000 0.504 302 H N -0.643 118.369 119.070 -0.097 0.000 2.543 302 H HA 0.077 4.631 4.556 -0.003 0.000 0.269 302 H C 0.700 175.962 175.328 -0.110 0.000 1.005 302 H CA 0.502 56.466 56.048 -0.141 0.000 1.146 302 H CB -0.214 29.528 29.762 -0.034 0.000 1.353 302 H HN 0.415 nan 8.280 nan 0.000 0.595 303 N N 0.027 118.713 118.700 -0.024 0.000 2.701 303 N HA -0.233 4.508 4.740 0.002 0.000 0.250 303 N C -0.742 174.766 175.510 -0.002 0.000 1.046 303 N CA 0.542 53.579 53.050 -0.022 0.000 0.733 303 N CB -0.820 37.641 38.487 -0.043 0.000 0.973 303 N HN 0.514 nan 8.380 nan 0.000 0.541 304 A N -0.122 122.712 122.820 0.022 0.000 2.269 304 A HA 0.637 4.959 4.320 0.002 0.000 0.319 304 A C 0.115 177.694 177.584 -0.008 0.000 1.110 304 A CA -0.497 51.541 52.037 0.002 0.000 0.847 304 A CB 0.791 19.790 19.000 -0.001 0.000 1.161 304 A HN 0.431 nan 8.150 nan 0.000 0.497 305 Q N -0.519 119.278 119.800 -0.005 0.000 2.214 305 Q HA 0.537 4.878 4.340 0.002 0.000 0.251 305 Q C -1.368 174.636 176.000 0.007 0.000 0.936 305 Q CA -0.765 55.046 55.803 0.014 0.000 0.894 305 Q CB 1.980 30.763 28.738 0.075 0.000 1.252 305 Q HN 0.536 nan 8.270 nan 0.000 0.448 306 L N 2.198 123.439 121.223 0.029 0.000 2.305 306 L HA 0.458 4.800 4.340 0.002 0.000 0.284 306 L C -1.229 175.695 176.870 0.090 0.000 1.013 306 L CA 0.094 54.955 54.840 0.035 0.000 0.819 306 L CB 1.107 43.212 42.059 0.077 0.000 1.227 306 L HN 0.668 nan 8.230 nan 0.000 0.417 307 M N 7.315 126.946 119.600 0.051 0.000 1.949 307 M HA 0.350 4.831 4.480 0.002 0.000 0.234 307 M C -2.508 173.801 176.300 0.015 0.000 0.855 307 M CA -1.370 54.003 55.300 0.122 0.000 0.800 307 M CB 1.399 34.163 32.600 0.273 0.000 1.697 307 M HN 0.355 nan 8.290 nan 0.000 0.357 308 P HA 0.005 nan 4.420 nan 0.000 0.268 308 P C -0.600 176.603 177.300 -0.161 0.000 1.204 308 P CA 0.132 63.011 63.100 -0.368 0.000 0.768 308 P CB 0.251 31.282 31.700 -1.115 0.000 0.842 309 H N 3.121 122.093 119.070 -0.162 0.000 3.070 309 H HA 0.089 4.647 4.556 0.002 0.000 0.313 309 H C -0.050 175.315 175.328 0.063 0.000 0.997 309 H CA 0.773 56.807 56.048 -0.024 0.000 1.438 309 H CB -0.044 29.694 29.762 -0.040 0.000 1.455 309 H HN 0.184 nan 8.280 nan 0.000 0.575 310 N N 5.980 124.482 118.700 -0.330 0.000 2.640 310 N HA 0.094 4.835 4.740 0.002 0.000 0.262 310 N C -2.047 173.337 175.510 -0.209 0.000 1.174 310 N CA -0.626 52.346 53.050 -0.130 0.000 0.791 310 N CB 0.270 38.756 38.487 -0.003 0.000 1.279 310 N HN 0.701 nan 8.380 nan 0.000 0.535 311 W N 6.297 127.331 121.300 -0.444 0.000 2.073 311 W HA 0.357 5.018 4.660 0.002 0.000 0.295 311 W C -1.077 175.330 176.519 -0.186 0.000 1.005 311 W CA -0.312 56.831 57.345 -0.337 0.000 1.451 311 W CB 0.473 29.708 29.460 -0.375 0.000 1.515 311 W HN 0.312 nan 8.180 nan 0.000 0.341 312 K N 0.481 120.742 120.400 -0.231 0.000 2.747 312 K HA 0.450 4.771 4.320 0.002 0.000 0.314 312 K C -0.101 176.361 176.600 -0.230 0.000 1.023 312 K CA 0.087 56.284 56.287 -0.150 0.000 1.011 312 K CB 0.807 33.263 32.500 -0.075 0.000 3.476 312 K HN -0.015 nan 8.250 nan 0.000 1.179 313 T N -0.977 113.471 114.554 -0.178 0.000 2.883 313 T HA 0.406 4.757 4.350 0.002 0.000 0.284 313 T C 0.865 175.450 174.700 -0.192 0.000 1.041 313 T CA -0.030 61.974 62.100 -0.160 0.000 1.007 313 T CB 1.444 70.257 68.868 -0.091 0.000 1.220 313 T HN 0.495 nan 8.240 nan 0.000 0.552 314 G N 0.268 108.968 108.800 -0.167 0.000 2.559 314 G HA2 -0.033 3.928 3.960 0.002 0.000 0.216 314 G HA3 -0.033 3.928 3.960 0.002 0.000 0.216 314 G C 1.388 176.218 174.900 -0.117 0.000 1.126 314 G CA 0.442 45.448 45.100 -0.156 0.000 0.778 314 G HN 0.684 nan 8.290 nan 0.000 0.543 315 I N 0.699 121.210 120.570 -0.099 0.000 2.142 315 I HA -0.161 4.010 4.170 0.002 0.000 0.240 315 I C 2.893 178.941 176.117 -0.116 0.000 1.078 315 I CA 1.455 62.712 61.300 -0.073 0.000 1.343 315 I CB -0.625 37.347 38.000 -0.046 0.000 1.046 315 I HN 0.050 nan 8.210 nan 0.000 0.405 316 T N 0.843 115.301 114.554 -0.160 0.000 2.867 316 T HA -0.084 4.268 4.350 0.002 0.000 0.268 316 T C 2.053 176.541 174.700 -0.353 0.000 1.057 316 T CA 1.231 63.181 62.100 -0.251 0.000 1.136 316 T CB -0.251 68.500 68.868 -0.194 0.000 0.874 316 T HN 0.466 nan 8.240 nan 0.000 0.466 317 A N 1.521 124.159 122.820 -0.305 0.000 1.908 317 A HA 0.046 4.368 4.320 0.002 0.000 0.218 317 A C 2.619 180.138 177.584 -0.108 0.000 1.181 317 A CA 1.932 53.773 52.037 -0.327 0.000 0.627 317 A CB -1.050 17.752 19.000 -0.330 0.000 0.818 317 A HN 0.518 nan 8.150 nan 0.000 0.445 318 A N -0.405 122.378 122.820 -0.061 0.000 1.930 318 A HA 0.230 4.551 4.320 0.002 0.000 0.217 318 A C 2.484 180.105 177.584 0.061 0.000 1.175 318 A CA 1.897 53.968 52.037 0.058 0.000 0.627 318 A CB -0.911 18.121 19.000 0.052 0.000 0.815 318 A HN 1.022 nan 8.150 nan 0.000 0.443 319 A N 0.001 122.746 122.820 -0.125 0.000 1.898 319 A HA 0.186 4.507 4.320 0.002 0.000 0.216 319 A C 2.504 179.935 177.584 -0.256 0.000 1.181 319 A CA 1.964 53.882 52.037 -0.198 0.000 0.620 319 A CB -1.053 17.741 19.000 -0.343 0.000 0.819 319 A HN 1.058 nan 8.150 nan 0.000 0.442 320 A N -0.066 122.437 122.820 -0.528 0.000 1.940 320 A HA -0.209 4.112 4.320 0.002 0.000 0.219 320 A C 2.244 179.890 177.584 0.103 0.000 1.176 320 A CA 1.642 53.511 52.037 -0.281 0.000 0.631 320 A CB -0.492 18.359 19.000 -0.250 0.000 0.814 320 A HN 0.577 nan 8.150 nan 0.000 0.446 321 R N -1.452 119.124 120.500 0.127 0.000 2.073 321 R HA -0.098 4.244 4.340 0.002 0.000 0.234 321 R C 2.189 178.503 176.300 0.022 0.000 1.134 321 R CA 1.489 57.648 56.100 0.099 0.000 0.952 321 R CB -0.523 29.827 30.300 0.084 0.000 0.850 321 R HN 0.694 nan 8.270 nan 0.000 0.433 322 H N -0.762 118.365 119.070 0.096 0.000 2.333 322 H HA -0.090 4.467 4.556 0.002 0.000 0.302 322 H C 1.999 177.401 175.328 0.122 0.000 1.075 322 H CA 1.376 57.508 56.048 0.139 0.000 1.348 322 H CB -0.245 29.600 29.762 0.139 0.000 1.393 322 H HN 0.118 nan 8.280 nan 0.000 0.509 323 F N 1.634 121.657 119.950 0.122 0.000 2.126 323 F HA -0.134 4.393 4.527 0.001 0.000 0.299 323 F C 2.547 178.400 175.800 0.089 0.000 1.096 323 F CA 1.539 59.598 58.000 0.098 0.000 1.255 323 F CB -0.552 38.563 39.000 0.192 0.000 0.997 323 F HN 0.072 nan 8.300 nan 0.000 0.479 324 G N -0.038 108.855 108.800 0.153 0.000 2.432 324 G HA2 -0.289 3.672 3.960 0.002 0.000 0.219 324 G HA3 -0.289 3.672 3.960 0.002 0.000 0.219 324 G C 1.577 176.421 174.900 -0.093 0.000 1.135 324 G CA 0.991 46.115 45.100 0.040 0.000 0.767 324 G HN 0.450 nan 8.290 nan 0.000 0.550 325 I N 0.123 120.622 120.570 -0.120 0.000 2.928 325 I HA 0.070 4.241 4.170 0.002 0.000 0.266 325 I C 2.266 178.282 176.117 -0.168 0.000 1.234 325 I CA 0.486 61.680 61.300 -0.176 0.000 1.483 325 I CB 0.451 38.271 38.000 -0.299 0.000 1.097 325 I HN 0.024 nan 8.210 nan 0.000 0.455 326 V N -1.025 118.775 119.914 -0.189 0.000 2.992 326 V HA -0.029 4.093 4.120 0.002 0.000 0.250 326 V C 1.169 177.142 176.094 -0.201 0.000 1.090 326 V CA 0.483 62.677 62.300 -0.177 0.000 1.101 326 V CB 0.091 31.796 31.823 -0.198 0.000 0.743 326 V HN 0.456 nan 8.190 nan 0.000 0.468 327 C N 3.070 122.159 119.300 -0.351 0.000 2.400 327 C HA 0.175 4.636 4.460 0.002 0.000 0.457 327 C C 2.207 177.104 174.990 -0.155 0.000 1.020 327 C CA -0.589 58.227 59.018 -0.337 0.000 1.258 327 C CB -2.012 25.425 27.740 -0.505 0.000 1.532 327 C HN 0.714 nan 8.230 nan 0.000 0.537 328 H N 2.835 121.821 119.070 -0.140 0.000 2.518 328 H HA -0.124 4.433 4.556 0.002 0.000 0.289 328 H C 1.722 177.011 175.328 -0.065 0.000 1.051 328 H CA 1.813 57.805 56.048 -0.094 0.000 1.280 328 H CB -0.477 29.239 29.762 -0.076 0.000 1.380 328 H HN 0.811 nan 8.280 nan 0.000 0.566 329 I N -0.693 119.522 120.570 -0.592 0.000 2.928 329 I HA 0.075 4.246 4.170 0.002 0.000 0.266 329 I C 0.040 176.064 176.117 -0.155 0.000 1.234 329 I CA 0.109 61.180 61.300 -0.382 0.000 1.483 329 I CB -0.030 37.759 38.000 -0.352 0.000 1.097 329 I HN -0.070 nan 8.210 nan 0.000 0.455 330 S N 1.656 117.288 115.700 -0.113 0.000 2.429 330 S HA 0.170 4.641 4.470 0.002 0.000 0.302 330 S C 0.800 175.366 174.600 -0.058 0.000 1.115 330 S CA -0.521 57.662 58.200 -0.027 0.000 1.095 330 S CB 1.898 65.118 63.200 0.033 0.000 0.987 330 S HN 0.344 nan 8.310 nan 0.000 0.474 331 E N 2.346 122.488 120.200 -0.096 0.000 2.077 331 E HA -0.124 4.227 4.350 0.002 0.000 0.193 331 E C -0.663 175.686 176.600 -0.417 0.000 0.989 331 E CA 1.403 57.608 56.400 -0.325 0.000 0.800 331 E CB 0.165 29.572 29.700 -0.488 0.000 0.746 331 E HN 0.666 nan 8.360 nan 0.000 0.452 332 Y N -1.115 119.214 120.300 0.048 0.000 2.570 332 Y HA 0.406 4.957 4.550 0.002 0.000 0.345 332 Y C -0.102 175.856 175.900 0.097 0.000 1.014 332 Y CA -1.318 56.808 58.100 0.043 0.000 1.063 332 Y CB 1.775 40.281 38.460 0.078 0.000 1.272 332 Y HN -0.167 nan 8.280 nan 0.000 0.477 333 V N -1.873 118.155 119.914 0.190 0.000 3.074 333 V HA 0.619 4.741 4.120 0.002 0.000 0.314 333 V C -0.539 175.400 176.094 -0.259 0.000 1.117 333 V CA -1.321 61.045 62.300 0.109 0.000 1.014 333 V CB 1.835 33.765 31.823 0.178 0.000 1.057 333 V HN 0.832 nan 8.190 nan 0.000 0.438 334 E N 1.135 121.109 120.200 -0.376 0.000 2.384 334 E HA 0.299 4.650 4.350 0.002 0.000 0.266 334 E C -1.816 174.593 176.600 -0.318 0.000 1.012 334 E CA -0.205 55.710 56.400 -0.809 0.000 0.901 334 E CB 0.687 30.184 29.700 -0.338 0.000 0.967 334 E HN 0.767 nan 8.360 nan 0.000 0.435 335 Y N 4.202 124.221 120.300 -0.469 0.000 2.396 335 Y HA 0.299 4.850 4.550 0.002 0.000 0.332 335 Y C -1.489 174.449 175.900 0.062 0.000 1.034 335 Y CA -1.168 56.831 58.100 -0.168 0.000 1.057 335 Y CB 1.332 39.667 38.460 -0.208 0.000 1.220 335 Y HN 0.539 nan 8.280 nan 0.000 0.440 336 L N 6.919 128.012 121.223 -0.216 0.000 2.259 336 L HA 0.359 4.700 4.340 0.002 0.000 0.288 336 L C -1.036 175.847 176.870 0.022 0.000 1.051 336 L CA 0.017 54.790 54.840 -0.111 0.000 0.824 336 L CB -0.118 41.637 42.059 -0.507 0.000 1.206 336 L HN 0.665 nan 8.230 nan 0.000 0.429 337 H N 6.726 126.022 119.070 0.378 0.000 2.457 337 H HA 0.393 4.950 4.556 0.002 0.000 0.335 337 H C -2.021 173.367 175.328 0.099 0.000 1.115 337 H CA -1.889 54.352 56.048 0.323 0.000 1.219 337 H CB 2.303 32.279 29.762 0.356 0.000 1.471 337 H HN 0.440 nan 8.280 nan 0.000 0.491 338 P HA -0.166 nan 4.420 nan 0.000 0.218 338 P C 0.769 178.039 177.300 -0.049 0.000 1.146 338 P CA 1.080 64.095 63.100 -0.141 0.000 0.820 338 P CB 0.447 31.984 31.700 -0.272 0.000 0.778 339 D N -1.372 119.025 120.400 -0.006 0.000 2.221 339 D HA -0.128 4.513 4.640 0.002 0.000 0.204 339 D C 1.106 177.217 176.300 -0.316 0.000 0.982 339 D CA 1.053 54.864 54.000 -0.314 0.000 0.857 339 D CB -0.486 39.838 40.800 -0.795 0.000 0.934 339 D HN 0.264 nan 8.370 nan 0.000 0.475 340 F N -2.108 117.967 119.950 0.208 0.000 2.682 340 F HA 0.259 4.788 4.527 0.002 0.000 0.308 340 F C 0.309 176.335 175.800 0.377 0.000 1.093 340 F CA -0.626 57.522 58.000 0.246 0.000 1.244 340 F CB 0.364 39.528 39.000 0.274 0.000 1.052 340 F HN -0.080 nan 8.300 nan 0.000 0.573 341 W N 0.758 122.157 121.300 0.164 0.000 3.405 341 W HA 0.232 4.894 4.660 0.003 0.000 0.329 341 W C -0.923 175.603 176.519 0.011 0.000 1.142 341 W CA -0.529 56.879 57.345 0.104 0.000 1.235 341 W CB 1.254 30.715 29.460 0.001 0.000 1.341 341 W HN -0.225 nan 8.180 nan 0.000 0.481 342 N N 2.423 120.696 118.700 -0.712 0.000 2.295 342 N HA 0.145 4.886 4.740 0.002 0.000 0.221 342 N C 0.836 175.963 175.510 -0.638 0.000 1.129 342 N CA 0.008 52.727 53.050 -0.551 0.000 0.836 342 N CB 0.511 38.773 38.487 -0.376 0.000 1.040 342 N HN 0.408 nan 8.380 nan 0.000 0.494 343 G N -0.724 107.526 108.800 -0.916 0.000 2.414 343 G HA2 -0.056 3.905 3.960 0.002 0.000 0.236 343 G HA3 -0.056 3.905 3.960 0.002 0.000 0.236 343 G C 0.954 175.754 174.900 -0.167 0.000 1.293 343 G CA -0.224 44.663 45.100 -0.357 0.000 0.869 343 G HN 0.123 nan 8.290 nan 0.000 0.556 344 T N 2.617 117.120 114.554 -0.085 0.000 2.746 344 T HA -0.140 4.212 4.350 0.002 0.000 0.267 344 T C 2.526 177.155 174.700 -0.118 0.000 1.039 344 T CA 1.072 63.132 62.100 -0.068 0.000 1.142 344 T CB -0.191 68.706 68.868 0.048 0.000 0.866 344 T HN 0.331 nan 8.240 nan 0.000 0.444 345 L N 0.767 121.968 121.223 -0.037 0.000 2.046 345 L HA -0.114 4.227 4.340 0.002 0.000 0.208 345 L C 2.950 179.731 176.870 -0.148 0.000 1.077 345 L CA 1.281 56.077 54.840 -0.074 0.000 0.747 345 L CB -1.219 40.849 42.059 0.015 0.000 0.896 345 L HN 0.292 nan 8.230 nan 0.000 0.432 346 T N -1.134 113.360 114.554 -0.099 0.000 2.759 346 T HA -0.192 4.160 4.350 0.002 0.000 0.269 346 T C 1.913 176.509 174.700 -0.174 0.000 1.042 346 T CA 1.094 63.121 62.100 -0.122 0.000 1.140 346 T CB -0.103 68.760 68.868 -0.009 0.000 0.864 346 T HN 0.287 nan 8.240 nan 0.000 0.455 347 Q N 0.504 120.189 119.800 -0.192 0.000 2.212 347 Q HA 0.104 4.445 4.340 0.002 0.000 0.199 347 Q C 1.988 177.823 176.000 -0.275 0.000 0.950 347 Q CA 1.089 56.766 55.803 -0.210 0.000 0.863 347 Q CB 0.067 28.692 28.738 -0.188 0.000 0.944 347 Q HN 0.640 nan 8.270 nan 0.000 0.465 348 Q N -1.073 118.479 119.800 -0.413 0.000 2.288 348 Q HA 0.113 4.455 4.340 0.002 0.000 0.256 348 Q C 1.661 177.217 176.000 -0.740 0.000 0.835 348 Q CA -0.187 55.233 55.803 -0.638 0.000 0.958 348 Q CB 0.447 28.612 28.738 -0.954 0.000 1.125 348 Q HN 0.086 nan 8.270 nan 0.000 0.513 349 L N 1.488 122.365 121.223 -0.576 0.000 2.093 349 L HA -0.012 4.329 4.340 0.002 0.000 0.208 349 L C 0.924 177.678 176.870 -0.193 0.000 1.085 349 L CA 1.489 56.126 54.840 -0.337 0.000 0.755 349 L CB 0.006 41.974 42.059 -0.151 0.000 0.904 349 L HN 0.147 nan 8.230 nan 0.000 0.435 350 T N -2.548 111.894 114.554 -0.186 0.000 2.924 350 T HA 0.600 4.951 4.350 0.002 0.000 0.291 350 T C -0.377 174.248 174.700 -0.124 0.000 1.045 350 T CA -0.809 61.217 62.100 -0.123 0.000 1.015 350 T CB 1.690 70.500 68.868 -0.097 0.000 1.103 350 T HN 0.023 nan 8.240 nan 0.000 0.496 351 L N 1.304 122.477 121.223 -0.084 0.000 2.332 351 L HA 0.549 4.890 4.340 0.002 0.000 0.269 351 L C 1.097 177.936 176.870 -0.052 0.000 1.016 351 L CA -1.130 53.667 54.840 -0.072 0.000 0.809 351 L CB 0.971 42.999 42.059 -0.052 0.000 1.280 351 L HN 0.952 nan 8.230 nan 0.000 0.447 352 N N 0.891 119.562 118.700 -0.048 0.000 2.754 352 N HA -0.150 4.592 4.740 0.002 0.000 0.248 352 N C -0.421 175.076 175.510 -0.022 0.000 1.093 352 N CA 0.130 53.163 53.050 -0.028 0.000 0.699 352 N CB -0.153 38.326 38.487 -0.013 0.000 1.016 352 N HN 0.615 nan 8.380 nan 0.000 0.552 353 E N 1.321 121.494 120.200 -0.045 0.000 2.558 353 E HA 0.037 4.388 4.350 0.002 0.000 0.255 353 E C -1.784 174.823 176.600 0.012 0.000 0.968 353 E CA -0.563 55.813 56.400 -0.041 0.000 0.939 353 E CB 0.284 29.903 29.700 -0.135 0.000 0.921 353 E HN 0.305 nan 8.360 nan 0.000 0.477 354 P HA -0.000 nan 4.420 nan 0.000 0.267 354 P C -0.154 177.238 177.300 0.152 0.000 1.200 354 P CA -0.064 63.080 63.100 0.074 0.000 0.772 354 P CB 0.519 32.257 31.700 0.063 0.000 0.855 355 K N 2.158 122.609 120.400 0.086 0.000 2.118 355 K HA 0.345 4.667 4.320 0.002 0.000 0.264 355 K C -0.390 176.179 176.600 -0.051 0.000 1.000 355 K CA -0.408 55.913 56.287 0.057 0.000 0.929 355 K CB 0.147 32.644 32.500 -0.006 0.000 1.021 355 K HN 0.308 nan 8.250 nan 0.000 0.463 356 I N 4.631 125.052 120.570 -0.248 0.000 2.396 356 I HA 0.199 4.371 4.170 0.002 0.000 0.289 356 I C -0.256 175.765 176.117 -0.161 0.000 1.056 356 I CA -0.066 61.069 61.300 -0.276 0.000 1.365 356 I CB 0.241 37.909 38.000 -0.554 0.000 1.407 356 I HN 0.430 nan 8.210 nan 0.000 0.509 357 I N 6.221 126.740 120.570 -0.085 0.000 2.448 357 I HA 0.184 4.356 4.170 0.002 0.000 0.281 357 I C -0.200 175.899 176.117 -0.030 0.000 1.027 357 I CA -0.266 61.001 61.300 -0.056 0.000 1.111 357 I CB 1.280 39.256 38.000 -0.041 0.000 1.236 357 I HN 0.600 nan 8.210 nan 0.000 0.452 358 D N 5.028 125.413 120.400 -0.025 0.000 2.870 358 D HA -0.187 4.455 4.640 0.002 0.000 0.228 358 D C 1.132 177.448 176.300 0.026 0.000 1.147 358 D CA 1.747 55.746 54.000 -0.002 0.000 0.757 358 D CB -0.703 40.096 40.800 -0.002 0.000 1.091 358 D HN 1.111 nan 8.370 nan 0.000 0.429 359 G N -2.280 106.545 108.800 0.041 0.000 2.179 359 G HA2 -0.012 3.950 3.960 0.002 0.000 0.260 359 G HA3 -0.012 3.950 3.960 0.002 0.000 0.260 359 G C 0.420 175.404 174.900 0.140 0.000 0.977 359 G CA 0.775 45.957 45.100 0.137 0.000 0.641 359 G HN 1.397 nan 8.290 nan 0.000 0.533 360 A N -0.366 122.488 122.820 0.057 0.000 2.340 360 A HA 0.902 5.224 4.320 0.002 0.000 0.331 360 A C -0.187 177.389 177.584 -0.012 0.000 1.140 360 A CA -0.218 51.830 52.037 0.018 0.000 0.801 360 A CB 1.152 20.147 19.000 -0.009 0.000 1.234 360 A HN 1.792 nan 8.150 nan 0.000 0.469 361 I N -0.847 119.690 120.570 -0.055 0.000 2.465 361 I HA 0.531 4.703 4.170 0.002 0.000 0.291 361 I C -0.293 175.778 176.117 -0.075 0.000 1.014 361 I CA -0.396 60.857 61.300 -0.078 0.000 1.093 361 I CB 1.742 39.653 38.000 -0.148 0.000 1.267 361 I HN 0.515 nan 8.210 nan 0.000 0.431 362 E N 5.277 125.447 120.200 -0.050 0.000 2.384 362 E HA 0.201 4.552 4.350 0.002 0.000 0.266 362 E C -0.765 175.798 176.600 -0.062 0.000 1.012 362 E CA -0.118 56.250 56.400 -0.053 0.000 0.901 362 E CB 1.751 31.434 29.700 -0.029 0.000 0.967 362 E HN 0.546 nan 8.360 nan 0.000 0.435 363 V N 3.223 123.073 119.914 -0.106 0.000 2.347 363 V HA 0.115 4.236 4.120 0.002 0.000 0.280 363 V C 0.626 176.685 176.094 -0.059 0.000 1.021 363 V CA -0.666 61.548 62.300 -0.144 0.000 0.847 363 V CB 1.083 32.727 31.823 -0.299 0.000 0.990 363 V HN 0.681 nan 8.190 nan 0.000 0.444 364 S N 2.604 118.319 115.700 0.025 0.000 2.645 364 S HA 0.214 4.685 4.470 0.002 0.000 0.266 364 S C 0.666 175.391 174.600 0.209 0.000 1.258 364 S CA -0.177 58.082 58.200 0.097 0.000 0.990 364 S CB 0.962 64.216 63.200 0.089 0.000 0.967 364 S HN 0.867 nan 8.310 nan 0.000 0.556 365 D N -1.097 119.406 120.400 0.172 0.000 2.342 365 D HA 0.049 4.690 4.640 0.002 0.000 0.221 365 D C -0.210 176.148 176.300 0.098 0.000 1.101 365 D CA -0.309 53.790 54.000 0.165 0.000 0.837 365 D CB -0.094 40.784 40.800 0.130 0.000 0.938 365 D HN 0.396 nan 8.370 nan 0.000 0.508 366 K N 1.811 122.276 120.400 0.107 0.000 2.524 366 K HA 0.092 4.413 4.320 0.002 0.000 0.279 366 K C -2.327 174.308 176.600 0.057 0.000 0.993 366 K CA -1.009 55.323 56.287 0.074 0.000 1.030 366 K CB 0.445 32.992 32.500 0.077 0.000 0.891 366 K HN 0.058 nan 8.250 nan 0.000 0.488 367 P HA -0.063 nan 4.420 nan 0.000 0.268 367 P C 0.493 177.771 177.300 -0.036 0.000 1.208 367 P CA 0.443 63.532 63.100 -0.018 0.000 0.777 367 P CB 0.679 32.365 31.700 -0.023 0.000 0.875 368 G N 1.384 110.146 108.800 -0.063 0.000 2.596 368 G HA2 -0.321 3.641 3.960 0.002 0.000 0.295 368 G HA3 -0.321 3.641 3.960 0.002 0.000 0.295 368 G C 0.774 175.524 174.900 -0.250 0.000 1.240 368 G CA 0.304 45.345 45.100 -0.099 0.000 0.985 368 G HN 0.503 nan 8.290 nan 0.000 0.555 369 L N 1.991 123.088 121.223 -0.210 0.000 2.492 369 L HA 0.340 4.681 4.340 0.002 0.000 0.223 369 L C 2.291 179.158 176.870 -0.006 0.000 1.132 369 L CA 0.977 55.645 54.840 -0.287 0.000 0.850 369 L CB -0.486 41.502 42.059 -0.119 0.000 0.966 369 L HN 1.969 nan 8.230 nan 0.000 0.454 370 G N 1.364 110.183 108.800 0.031 0.000 2.198 370 G HA2 -0.282 3.679 3.960 0.002 0.000 0.257 370 G HA3 -0.282 3.679 3.960 0.002 0.000 0.257 370 G C 0.089 175.031 174.900 0.070 0.000 1.042 370 G CA -0.190 44.966 45.100 0.093 0.000 0.791 370 G HN 0.293 nan 8.290 nan 0.000 0.502 371 I N 0.337 120.933 120.570 0.044 0.000 2.416 371 I HA 0.265 4.437 4.170 0.002 0.000 0.288 371 I C 0.746 176.883 176.117 0.033 0.000 1.051 371 I CA -0.132 61.190 61.300 0.037 0.000 1.375 371 I CB 1.341 39.365 38.000 0.039 0.000 1.407 371 I HN 0.247 nan 8.210 nan 0.000 0.516 372 E N 7.013 127.223 120.200 0.018 0.000 2.042 372 E HA 0.244 4.595 4.350 0.002 0.000 0.260 372 E C -0.930 175.663 176.600 -0.011 0.000 0.975 372 E CA -0.865 55.541 56.400 0.010 0.000 0.799 372 E CB 0.785 30.487 29.700 0.002 0.000 1.131 372 E HN 0.406 nan 8.360 nan 0.000 0.423 373 L N 4.285 125.506 121.223 -0.003 0.000 2.426 373 L HA 0.172 4.514 4.340 0.002 0.000 0.271 373 L C 0.044 176.868 176.870 -0.076 0.000 1.169 373 L CA 0.061 54.870 54.840 -0.051 0.000 0.836 373 L CB 0.780 42.795 42.059 -0.074 0.000 1.112 373 L HN 0.425 nan 8.230 nan 0.000 0.465 374 N N 5.339 123.988 118.700 -0.084 0.000 2.605 374 N HA 0.039 4.781 4.740 0.002 0.000 0.258 374 N C 1.001 176.479 175.510 -0.054 0.000 1.156 374 N CA -0.138 52.880 53.050 -0.052 0.000 1.008 374 N CB 0.095 38.549 38.487 -0.056 0.000 1.354 374 N HN 0.596 nan 8.380 nan 0.000 0.509 375 I N 1.514 122.017 120.570 -0.111 0.000 2.163 375 I HA -0.257 3.914 4.170 0.002 0.000 0.243 375 I C 1.834 177.898 176.117 -0.088 0.000 1.085 375 I CA 1.125 62.306 61.300 -0.199 0.000 1.347 375 I CB -0.594 37.334 38.000 -0.120 0.000 1.044 375 I HN 0.551 nan 8.210 nan 0.000 0.408 376 E N 0.428 120.621 120.200 -0.012 0.000 2.070 376 E HA -0.281 4.070 4.350 0.002 0.000 0.197 376 E C 2.188 178.805 176.600 0.028 0.000 1.004 376 E CA 1.682 58.092 56.400 0.016 0.000 0.805 376 E CB -0.341 29.381 29.700 0.036 0.000 0.744 376 E HN 0.421 nan 8.360 nan 0.000 0.451 377 F N 1.225 121.130 119.950 -0.074 0.000 2.102 377 F HA -0.221 4.308 4.527 0.002 0.000 0.298 377 F C 2.193 177.951 175.800 -0.070 0.000 1.105 377 F CA 1.149 59.109 58.000 -0.066 0.000 1.239 377 F CB -0.211 38.746 39.000 -0.070 0.000 0.991 377 F HN -0.203 nan 8.300 nan 0.000 0.474 378 V N 0.405 120.322 119.914 0.005 0.000 2.392 378 V HA -0.304 3.817 4.120 0.002 0.000 0.249 378 V C 2.186 178.210 176.094 -0.115 0.000 1.059 378 V CA 2.333 64.578 62.300 -0.092 0.000 1.051 378 V CB -0.776 30.942 31.823 -0.175 0.000 0.658 378 V HN 0.380 nan 8.190 nan 0.000 0.455 379 E N -0.565 119.583 120.200 -0.087 0.000 2.152 379 E HA -0.190 4.162 4.350 0.002 0.000 0.192 379 E C 2.383 178.932 176.600 -0.084 0.000 0.983 379 E CA 0.795 57.173 56.400 -0.037 0.000 0.818 379 E CB -0.101 29.601 29.700 0.002 0.000 0.758 379 E HN 0.656 nan 8.360 nan 0.000 0.467 380 Q N 0.212 119.921 119.800 -0.151 0.000 2.020 380 Q HA -0.159 4.183 4.340 0.002 0.000 0.202 380 Q C 2.570 178.439 176.000 -0.218 0.000 0.982 380 Q CA 2.086 57.779 55.803 -0.183 0.000 0.838 380 Q CB -0.135 28.461 28.738 -0.237 0.000 0.899 380 Q HN 0.331 nan 8.270 nan 0.000 0.423 381 V N -1.773 117.939 119.914 -0.338 0.000 2.719 381 V HA -0.111 4.011 4.120 0.002 0.000 0.252 381 V C 2.211 178.226 176.094 -0.132 0.000 1.065 381 V CA 1.759 63.893 62.300 -0.277 0.000 1.086 381 V CB -1.092 30.493 31.823 -0.397 0.000 0.700 381 V HN 0.401 nan 8.190 nan 0.000 0.467 382 T N -2.801 111.697 114.554 -0.093 0.000 2.894 382 T HA 0.363 4.714 4.350 0.002 0.000 0.258 382 T C 1.973 176.661 174.700 -0.020 0.000 1.043 382 T CA 1.493 63.576 62.100 -0.027 0.000 1.141 382 T CB 0.025 68.904 68.868 0.018 0.000 0.873 382 T HN 1.474 nan 8.240 nan 0.000 0.449 383 G N 0.723 109.507 108.800 -0.028 0.000 2.268 383 G HA2 -0.173 3.788 3.960 0.002 0.000 0.240 383 G HA3 -0.173 3.788 3.960 0.002 0.000 0.240 383 G C 0.197 175.097 174.900 0.001 0.000 1.010 383 G CA 0.825 45.914 45.100 -0.017 0.000 0.618 383 G HN 1.233 nan 8.290 nan 0.000 0.516 384 H N 1.622 120.701 119.070 0.014 0.000 2.495 384 H HA 0.805 5.362 4.556 0.002 0.000 0.350 384 H C 0.838 176.194 175.328 0.047 0.000 1.202 384 H CA 0.453 56.515 56.048 0.023 0.000 1.322 384 H CB 0.669 30.444 29.762 0.021 0.000 1.544 384 H HN 0.644 nan 8.280 nan 0.000 0.565 385 K N 0.430 120.855 120.400 0.042 0.000 2.102 385 K HA 0.496 4.817 4.320 0.002 0.000 0.244 385 K C -1.221 175.444 176.600 0.108 0.000 1.021 385 K CA -0.473 55.855 56.287 0.069 0.000 0.913 385 K CB 1.009 33.532 32.500 0.038 0.000 1.062 385 K HN 0.579 nan 8.250 nan 0.000 0.485 386 F N 0.000 119.928 119.950 -0.037 0.000 2.286 386 F HA 0.000 4.528 4.527 0.002 0.000 0.279 386 F CA 0.000 57.959 58.000 -0.068 0.000 1.383 386 F CB 0.000 38.961 39.000 -0.066 0.000 1.145 386 F HN 0.000 nan 8.300 nan 0.000 0.574