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 2gm7_1_D DATA FIRST_RESID -3 DATA SEQUENCE HHHHGVTGEL RRRADGIWQR ILAHPFVAEL YAGTLPMEKF KYYLLQDYNY DATA SEQUENCE LVNFAKALSL AASRAPSVDL MKTALELAYG TVTGEMANYE ALLKEVGLSL DATA SEQUENCE RDAAEAEPNR VNVSYMAYLK STCALEGFYQ CMAALLPCFW SYAEIAERHG DATA SEQUENCE GKLRENPVHV YKKWASVYLS PEYRGLVERL RAVLDSSGLS AEELWPYFKE DATA SEQUENCE ASLYELEFWQ AAYEGH 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 -3 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 175.247 175.328 -0.135 0.000 0.993 -3 H CA 0.000 56.023 56.048 -0.042 0.000 1.023 -3 H CB 0.000 29.781 29.762 0.032 0.000 1.292 -2 H N 0.142 119.284 119.070 0.120 0.000 2.824 -2 H HA 0.308 4.887 4.556 0.039 0.000 0.345 -2 H C -0.401 174.960 175.328 0.055 0.000 1.252 -2 H CA -0.469 55.617 56.048 0.063 0.000 1.246 -2 H CB 1.782 31.540 29.762 -0.007 0.000 1.908 -2 H HN 0.359 nan 8.280 nan 0.000 0.601 -1 H N -0.286 118.896 119.070 0.187 0.000 2.616 -1 H HA 0.485 5.064 4.556 0.039 0.000 0.353 -1 H C -1.151 174.275 175.328 0.162 0.000 1.170 -1 H CA -0.607 55.495 56.048 0.091 0.000 1.212 -1 H CB 2.479 32.242 29.762 0.000 0.000 1.653 -1 H HN 0.730 nan 8.280 nan 0.000 0.537 0 H N -0.201 118.943 119.070 0.123 0.000 3.098 0 H HA 0.400 4.979 4.556 0.039 0.000 0.293 0 H C -0.349 175.025 175.328 0.076 0.000 1.231 0 H CA 0.514 56.633 56.048 0.118 0.000 1.592 0 H CB 0.456 30.224 29.762 0.010 0.000 2.251 0 H HN 1.234 nan 8.280 nan 0.000 0.415 1 G N 1.584 110.059 108.800 -0.543 0.000 2.061 1 G HA2 -0.150 3.834 3.960 0.039 0.000 0.059 1 G HA3 -0.150 3.834 3.960 0.039 0.000 0.059 1 G C 0.511 175.277 174.900 -0.223 0.000 1.013 1 G CA -0.019 44.876 45.100 -0.341 0.000 1.185 1 G HN 0.927 nan 8.290 nan 0.000 0.410 2 V N 1.888 121.726 119.914 -0.126 0.000 2.490 2 V HA -0.057 4.086 4.120 0.039 0.000 0.250 2 V C 2.976 179.009 176.094 -0.102 0.000 1.061 2 V CA 3.698 65.941 62.300 -0.096 0.000 1.064 2 V CB -0.811 30.977 31.823 -0.058 0.000 0.670 2 V HN 0.823 nan 8.190 nan 0.000 0.461 3 T N -0.303 114.202 114.554 -0.081 0.000 2.867 3 T HA -0.040 4.333 4.350 0.039 0.000 0.268 3 T C 1.746 176.460 174.700 0.023 0.000 1.057 3 T CA 1.171 63.248 62.100 -0.038 0.000 1.136 3 T CB -0.586 68.247 68.868 -0.058 0.000 0.874 3 T HN 0.630 nan 8.240 nan 0.000 0.466 4 G N 1.406 110.189 108.800 -0.028 0.000 2.402 4 G HA2 -0.140 3.844 3.960 0.039 0.000 0.216 4 G HA3 -0.140 3.844 3.960 0.039 0.000 0.216 4 G C 1.457 176.306 174.900 -0.085 0.000 1.162 4 G CA 0.402 45.506 45.100 0.006 0.000 0.777 4 G HN 0.492 nan 8.290 nan 0.000 0.539 5 E N 0.140 120.261 120.200 -0.130 0.000 2.051 5 E HA -0.059 4.314 4.350 0.039 0.000 0.192 5 E C 2.580 179.052 176.600 -0.214 0.000 0.991 5 E CA 0.594 56.901 56.400 -0.155 0.000 0.799 5 E CB -0.228 29.386 29.700 -0.143 0.000 0.748 5 E HN 0.365 nan 8.360 nan 0.000 0.449 6 L N 0.639 121.688 121.223 -0.291 0.000 2.079 6 L HA -0.221 4.143 4.340 0.039 0.000 0.210 6 L C 2.681 179.216 176.870 -0.558 0.000 1.081 6 L CA 1.046 55.590 54.840 -0.493 0.000 0.752 6 L CB -0.378 41.028 42.059 -1.088 0.000 0.896 6 L HN 0.059 nan 8.230 nan 0.000 0.433 7 R N 0.622 120.803 120.500 -0.533 0.000 2.075 7 R HA -0.132 4.232 4.340 0.039 0.000 0.232 7 R C 2.303 178.380 176.300 -0.372 0.000 1.126 7 R CA 1.532 57.268 56.100 -0.607 0.000 0.963 7 R CB -0.347 29.561 30.300 -0.653 0.000 0.858 7 R HN 0.151 nan 8.270 nan 0.000 0.435 8 R N -0.253 120.116 120.500 -0.220 0.000 2.073 8 R HA -0.019 4.344 4.340 0.039 0.000 0.234 8 R C 2.445 178.690 176.300 -0.091 0.000 1.134 8 R CA 2.071 58.091 56.100 -0.133 0.000 0.952 8 R CB -0.219 30.017 30.300 -0.106 0.000 0.850 8 R HN 0.197 nan 8.270 nan 0.000 0.433 9 R N -0.350 120.089 120.500 -0.102 0.000 2.120 9 R HA -0.066 4.297 4.340 0.039 0.000 0.234 9 R C 1.929 178.354 176.300 0.209 0.000 1.123 9 R CA 1.317 57.382 56.100 -0.059 0.000 0.975 9 R CB -0.164 29.922 30.300 -0.356 0.000 0.866 9 R HN 0.192 nan 8.270 nan 0.000 0.446 10 A N 0.718 123.686 122.820 0.246 0.000 2.238 10 A HA -0.079 4.265 4.320 0.039 0.000 0.208 10 A C 1.345 179.047 177.584 0.197 0.000 1.177 10 A CA 0.642 52.871 52.037 0.321 0.000 0.804 10 A CB -0.151 19.079 19.000 0.383 0.000 0.823 10 A HN 0.209 nan 8.150 nan 0.000 0.482 11 D N 0.462 120.904 120.400 0.069 0.000 2.133 11 D HA -0.136 4.528 4.640 0.039 0.000 0.195 11 D C 1.952 178.345 176.300 0.154 0.000 0.997 11 D CA 1.901 55.947 54.000 0.078 0.000 0.840 11 D CB -0.261 40.550 40.800 0.019 0.000 0.947 11 D HN 0.312 nan 8.370 nan 0.000 0.452 12 G N 0.227 109.113 108.800 0.143 0.000 2.446 12 G HA2 -0.243 3.741 3.960 0.039 0.000 0.217 12 G HA3 -0.243 3.741 3.960 0.039 0.000 0.217 12 G C 1.779 176.768 174.900 0.148 0.000 1.168 12 G CA 0.999 46.174 45.100 0.126 0.000 0.771 12 G HN 0.380 nan 8.290 nan 0.000 0.551 13 I N -1.123 119.569 120.570 0.202 0.000 2.163 13 I HA -0.114 4.079 4.170 0.039 0.000 0.240 13 I C 2.588 178.827 176.117 0.203 0.000 1.081 13 I CA 0.865 62.274 61.300 0.182 0.000 1.353 13 I CB -0.276 37.852 38.000 0.214 0.000 1.054 13 I HN 0.185 nan 8.210 nan 0.000 0.407 14 W N 1.125 122.441 121.300 0.026 0.000 2.342 14 W HA -0.180 4.503 4.660 0.039 0.000 0.297 14 W C 2.714 179.231 176.519 -0.004 0.000 1.213 14 W CA 0.887 58.233 57.345 0.003 0.000 1.251 14 W CB -0.490 28.956 29.460 -0.024 0.000 1.136 14 W HN 0.156 nan 8.180 nan 0.000 0.526 15 Q N -0.397 119.531 119.800 0.213 0.000 2.224 15 Q HA -0.119 4.245 4.340 0.039 0.000 0.203 15 Q C 2.116 178.152 176.000 0.059 0.000 0.970 15 Q CA 1.142 57.011 55.803 0.110 0.000 0.865 15 Q CB -0.477 28.311 28.738 0.084 0.000 0.922 15 Q HN 0.382 nan 8.270 nan 0.000 0.445 16 R N 0.106 120.643 120.500 0.062 0.000 2.119 16 R HA 0.058 4.422 4.340 0.039 0.000 0.222 16 R C 2.186 178.507 176.300 0.035 0.000 1.088 16 R CA 0.440 56.564 56.100 0.041 0.000 0.984 16 R CB 0.058 30.387 30.300 0.049 0.000 0.884 16 R HN 0.173 nan 8.270 nan 0.000 0.447 17 I N 0.292 120.861 120.570 -0.001 0.000 2.193 17 I HA -0.274 3.919 4.170 0.039 0.000 0.240 17 I C 1.909 177.949 176.117 -0.127 0.000 1.084 17 I CA 1.174 62.429 61.300 -0.074 0.000 1.365 17 I CB -0.208 37.687 38.000 -0.175 0.000 1.064 17 I HN 0.194 nan 8.210 nan 0.000 0.410 18 L N 0.620 121.803 121.223 -0.067 0.000 2.127 18 L HA -0.175 4.189 4.340 0.039 0.000 0.211 18 L C 2.292 179.189 176.870 0.044 0.000 1.089 18 L CA 1.170 55.992 54.840 -0.031 0.000 0.757 18 L CB -0.500 41.563 42.059 0.007 0.000 0.899 18 L HN 0.254 nan 8.230 nan 0.000 0.434 19 A N -2.583 120.241 122.820 0.006 0.000 2.345 19 A HA 0.005 4.348 4.320 0.039 0.000 0.225 19 A C 0.723 178.258 177.584 -0.082 0.000 1.243 19 A CA -0.285 51.753 52.037 0.002 0.000 0.875 19 A CB -0.524 18.464 19.000 -0.021 0.000 0.929 19 A HN 0.275 nan 8.150 nan 0.000 0.502 20 H N 1.038 119.977 119.070 -0.218 0.000 2.886 20 H HA 0.085 4.665 4.556 0.039 0.000 0.329 20 H C -1.733 173.362 175.328 -0.388 0.000 1.044 20 H CA -1.103 54.766 56.048 -0.298 0.000 1.456 20 H CB 1.210 30.764 29.762 -0.347 0.000 1.464 20 H HN 0.041 nan 8.280 nan 0.000 0.573 21 P HA -0.205 nan 4.420 nan 0.000 0.216 21 P C 1.492 178.510 177.300 -0.469 0.000 1.153 21 P CA 1.128 63.853 63.100 -0.625 0.000 0.858 21 P CB -0.156 30.971 31.700 -0.956 0.000 0.789 22 F N 0.142 119.808 119.950 -0.473 0.000 2.043 22 F HA -0.253 4.298 4.527 0.040 0.000 0.297 22 F C 2.153 177.722 175.800 -0.385 0.000 1.121 22 F CA 1.602 59.471 58.000 -0.217 0.000 1.199 22 F CB -0.885 38.090 39.000 -0.041 0.000 0.968 22 F HN -0.294 nan 8.300 nan 0.000 0.478 23 V N 0.247 119.947 119.914 -0.357 0.000 2.295 23 V HA -0.320 3.824 4.120 0.039 0.000 0.246 23 V C 2.664 178.418 176.094 -0.566 0.000 1.049 23 V CA 1.790 63.750 62.300 -0.566 0.000 1.024 23 V CB -1.383 29.959 31.823 -0.802 0.000 0.648 23 V HN 0.520 nan 8.190 nan 0.000 0.447 24 A N -0.324 122.121 122.820 -0.626 0.000 1.873 24 A HA -0.300 4.044 4.320 0.039 0.000 0.218 24 A C 2.138 179.537 177.584 -0.308 0.000 1.193 24 A CA 2.240 53.935 52.037 -0.570 0.000 0.629 24 A CB -0.568 18.256 19.000 -0.294 0.000 0.826 24 A HN 0.653 nan 8.150 nan 0.000 0.447 25 E N -0.594 119.434 120.200 -0.287 0.000 2.150 25 E HA -0.092 4.281 4.350 0.039 0.000 0.193 25 E C 2.017 178.449 176.600 -0.280 0.000 0.985 25 E CA 0.771 57.041 56.400 -0.218 0.000 0.814 25 E CB -0.212 29.383 29.700 -0.175 0.000 0.752 25 E HN 0.649 nan 8.360 nan 0.000 0.466 26 L N -0.027 120.920 121.223 -0.461 0.000 1.988 26 L HA -0.208 4.156 4.340 0.039 0.000 0.207 26 L C 2.140 178.821 176.870 -0.314 0.000 1.071 26 L CA 1.443 55.896 54.840 -0.645 0.000 0.744 26 L CB -0.199 41.358 42.059 -0.836 0.000 0.893 26 L HN 0.147 nan 8.230 nan 0.000 0.433 27 Y N -0.098 120.065 120.300 -0.229 0.000 2.274 27 Y HA -0.230 4.345 4.550 0.041 0.000 0.290 27 Y C 2.572 178.466 175.900 -0.010 0.000 1.145 27 Y CA 1.417 59.492 58.100 -0.043 0.000 1.203 27 Y CB -0.545 37.917 38.460 0.003 0.000 0.984 27 Y HN 0.308 nan 8.280 nan 0.000 0.533 28 A N -0.904 121.967 122.820 0.085 0.000 2.014 28 A HA 0.240 4.584 4.320 0.039 0.000 0.218 28 A C 2.130 179.746 177.584 0.054 0.000 1.163 28 A CA 1.352 53.426 52.037 0.063 0.000 0.652 28 A CB -0.957 18.056 19.000 0.023 0.000 0.808 28 A HN 0.645 nan 8.150 nan 0.000 0.449 29 G N -2.818 106.023 108.800 0.068 0.000 2.159 29 G HA2 -0.223 3.761 3.960 0.039 0.000 0.227 29 G HA3 -0.223 3.761 3.960 0.039 0.000 0.227 29 G C 0.798 175.751 174.900 0.088 0.000 0.986 29 G CA 0.901 46.076 45.100 0.125 0.000 0.651 29 G HN 0.423 nan 8.290 nan 0.000 0.523 30 T N 0.064 114.642 114.554 0.040 0.000 3.035 30 T HA 0.192 4.565 4.350 0.039 0.000 0.259 30 T C 1.186 175.896 174.700 0.016 0.000 1.078 30 T CA 0.709 62.818 62.100 0.014 0.000 1.132 30 T CB 0.065 68.926 68.868 -0.011 0.000 0.900 30 T HN 0.474 nan 8.240 nan 0.000 0.480 31 L N 3.847 125.055 121.223 -0.025 0.000 2.601 31 L HA 0.174 4.538 4.340 0.039 0.000 0.277 31 L C -2.398 174.497 176.870 0.041 0.000 1.219 31 L CA -1.556 53.217 54.840 -0.112 0.000 0.915 31 L CB -0.009 41.764 42.059 -0.476 0.000 1.160 31 L HN -0.079 nan 8.230 nan 0.000 0.494 32 P HA -0.024 nan 4.420 nan 0.000 0.264 32 P C 0.445 177.833 177.300 0.147 0.000 1.193 32 P CA -0.047 63.089 63.100 0.059 0.000 0.763 32 P CB 0.580 32.287 31.700 0.011 0.000 0.810 33 M N 3.500 123.207 119.600 0.179 0.000 2.202 33 M HA -0.196 4.307 4.480 0.039 0.000 0.262 33 M C 1.524 177.981 176.300 0.261 0.000 1.063 33 M CA 1.863 57.320 55.300 0.262 0.000 1.097 33 M CB -0.805 31.880 32.600 0.141 0.000 1.382 33 M HN 0.269 nan 8.290 nan 0.000 0.413 34 E N 0.273 120.573 120.200 0.166 0.000 2.110 34 E HA -0.193 4.181 4.350 0.039 0.000 0.193 34 E C 2.004 178.727 176.600 0.206 0.000 0.988 34 E CA 1.263 57.754 56.400 0.152 0.000 0.804 34 E CB -0.252 29.497 29.700 0.080 0.000 0.745 34 E HN 0.619 nan 8.360 nan 0.000 0.458 35 K N -0.280 120.240 120.400 0.199 0.000 2.057 35 K HA -0.107 4.237 4.320 0.039 0.000 0.206 35 K C 2.112 178.998 176.600 0.477 0.000 1.050 35 K CA 0.845 57.311 56.287 0.297 0.000 0.935 35 K CB -0.275 32.359 32.500 0.224 0.000 0.715 35 K HN 0.047 nan 8.250 nan 0.000 0.439 36 F N 2.688 122.760 119.950 0.203 0.000 2.134 36 F HA -0.157 4.395 4.527 0.042 0.000 0.299 36 F C 1.958 177.946 175.800 0.314 0.000 1.097 36 F CA 1.511 59.645 58.000 0.223 0.000 1.264 36 F CB 0.032 39.071 39.000 0.066 0.000 1.001 36 F HN -0.160 nan 8.300 nan 0.000 0.479 37 K N -0.967 119.605 120.400 0.286 0.000 2.063 37 K HA -0.266 4.078 4.320 0.039 0.000 0.208 37 K C 2.064 178.734 176.600 0.117 0.000 1.048 37 K CA 1.931 58.306 56.287 0.147 0.000 0.928 37 K CB -0.759 31.851 32.500 0.184 0.000 0.713 37 K HN 0.410 nan 8.250 nan 0.000 0.442 38 Y N 0.412 120.765 120.300 0.089 0.000 2.114 38 Y HA -0.334 4.239 4.550 0.039 0.000 0.284 38 Y C 2.316 178.249 175.900 0.054 0.000 1.143 38 Y CA 1.642 59.782 58.100 0.066 0.000 1.135 38 Y CB -0.600 37.910 38.460 0.084 0.000 0.980 38 Y HN 0.101 nan 8.280 nan 0.000 0.499 39 Y N 0.450 120.782 120.300 0.053 0.000 2.114 39 Y HA -0.310 4.263 4.550 0.037 0.000 0.282 39 Y C 2.111 177.922 175.900 -0.148 0.000 1.165 39 Y CA 2.120 60.163 58.100 -0.095 0.000 1.148 39 Y CB -0.743 37.757 38.460 0.067 0.000 0.972 39 Y HN 0.202 nan 8.280 nan 0.000 0.504 40 L N -0.953 120.107 121.223 -0.272 0.000 2.046 40 L HA -0.261 4.103 4.340 0.039 0.000 0.208 40 L C 2.348 179.196 176.870 -0.037 0.000 1.077 40 L CA 0.701 55.418 54.840 -0.205 0.000 0.747 40 L CB -0.691 41.241 42.059 -0.212 0.000 0.896 40 L HN 0.275 nan 8.230 nan 0.000 0.432 41 L N -0.465 120.700 121.223 -0.097 0.000 2.042 41 L HA -0.214 4.150 4.340 0.039 0.000 0.210 41 L C 2.665 179.468 176.870 -0.112 0.000 1.076 41 L CA 1.699 56.494 54.840 -0.075 0.000 0.749 41 L CB -1.368 40.618 42.059 -0.121 0.000 0.893 41 L HN 0.383 nan 8.230 nan 0.000 0.432 42 Q N -0.575 119.061 119.800 -0.273 0.000 2.364 42 Q HA -0.151 4.213 4.340 0.039 0.000 0.207 42 Q C 1.657 177.634 176.000 -0.038 0.000 0.970 42 Q CA 0.753 56.439 55.803 -0.195 0.000 0.888 42 Q CB -0.180 28.340 28.738 -0.363 0.000 0.951 42 Q HN 0.502 nan 8.270 nan 0.000 0.469 43 D N -0.238 120.044 120.400 -0.197 0.000 2.178 43 D HA -0.153 4.511 4.640 0.039 0.000 0.201 43 D C 1.585 177.649 176.300 -0.392 0.000 0.980 43 D CA 0.639 54.406 54.000 -0.389 0.000 0.842 43 D CB -0.259 40.172 40.800 -0.615 0.000 0.948 43 D HN 0.296 nan 8.370 nan 0.000 0.472 44 Y N 1.716 121.822 120.300 -0.324 0.000 2.030 44 Y HA -0.335 4.238 4.550 0.038 0.000 0.274 44 Y C 2.177 177.982 175.900 -0.158 0.000 1.153 44 Y CA 2.223 60.185 58.100 -0.231 0.000 1.115 44 Y CB -0.514 37.949 38.460 0.005 0.000 0.969 44 Y HN -0.089 nan 8.280 nan 0.000 0.488 45 N N -0.994 117.776 118.700 0.117 0.000 2.149 45 N HA -0.294 4.470 4.740 0.039 0.000 0.188 45 N C 1.869 177.339 175.510 -0.066 0.000 1.019 45 N CA 1.727 54.798 53.050 0.035 0.000 0.857 45 N CB -0.649 37.888 38.487 0.082 0.000 0.997 45 N HN 0.659 nan 8.380 nan 0.000 0.426 46 Y N 0.224 120.380 120.300 -0.240 0.000 2.133 46 Y HA -0.135 4.440 4.550 0.042 0.000 0.287 46 Y C 2.232 177.908 175.900 -0.373 0.000 1.134 46 Y CA 1.079 58.962 58.100 -0.361 0.000 1.133 46 Y CB -0.245 37.901 38.460 -0.525 0.000 0.987 46 Y HN 0.143 nan 8.280 nan 0.000 0.502 47 L N -0.530 120.617 121.223 -0.126 0.000 1.989 47 L HA -0.235 4.128 4.340 0.039 0.000 0.211 47 L C 2.220 178.977 176.870 -0.190 0.000 1.071 47 L CA 1.619 56.312 54.840 -0.244 0.000 0.749 47 L CB -0.611 41.161 42.059 -0.479 0.000 0.890 47 L HN 0.185 nan 8.230 nan 0.000 0.431 48 V N 0.448 120.182 119.914 -0.300 0.000 2.295 48 V HA -0.306 3.838 4.120 0.039 0.000 0.246 48 V C 2.276 178.275 176.094 -0.158 0.000 1.049 48 V CA 2.175 64.313 62.300 -0.270 0.000 1.024 48 V CB -0.836 30.759 31.823 -0.379 0.000 0.648 48 V HN 0.541 nan 8.190 nan 0.000 0.447 49 N N -0.841 117.768 118.700 -0.152 0.000 2.331 49 N HA -0.104 4.660 4.740 0.039 0.000 0.180 49 N C 1.701 177.109 175.510 -0.170 0.000 1.019 49 N CA 1.172 54.125 53.050 -0.162 0.000 0.881 49 N CB -0.245 38.122 38.487 -0.199 0.000 0.972 49 N HN 0.495 nan 8.380 nan 0.000 0.435 50 F N 1.910 121.687 119.950 -0.287 0.000 2.186 50 F HA -0.054 4.498 4.527 0.041 0.000 0.299 50 F C 2.272 177.969 175.800 -0.171 0.000 1.090 50 F CA 0.875 58.711 58.000 -0.273 0.000 1.307 50 F CB -0.081 38.772 39.000 -0.244 0.000 1.019 50 F HN -0.014 nan 8.300 nan 0.000 0.489 51 A N 0.089 122.923 122.820 0.023 0.000 1.902 51 A HA -0.197 4.146 4.320 0.039 0.000 0.217 51 A C 2.252 179.788 177.584 -0.081 0.000 1.181 51 A CA 1.725 53.753 52.037 -0.015 0.000 0.623 51 A CB -0.593 18.389 19.000 -0.030 0.000 0.818 51 A HN 0.375 nan 8.150 nan 0.000 0.443 52 K N -0.298 120.034 120.400 -0.113 0.000 2.032 52 K HA -0.108 4.236 4.320 0.039 0.000 0.209 52 K C 2.351 178.853 176.600 -0.164 0.000 1.048 52 K CA 1.167 57.381 56.287 -0.121 0.000 0.927 52 K CB -0.386 32.040 32.500 -0.123 0.000 0.712 52 K HN 0.439 nan 8.250 nan 0.000 0.441 53 A N 1.593 124.263 122.820 -0.250 0.000 1.892 53 A HA -0.180 4.164 4.320 0.039 0.000 0.218 53 A C 2.151 179.566 177.584 -0.282 0.000 1.188 53 A CA 1.455 53.296 52.037 -0.326 0.000 0.631 53 A CB -0.735 17.949 19.000 -0.526 0.000 0.822 53 A HN 0.188 nan 8.150 nan 0.000 0.447 54 L N -0.518 120.548 121.223 -0.263 0.000 2.141 54 L HA -0.143 4.221 4.340 0.039 0.000 0.209 54 L C 2.810 179.638 176.870 -0.070 0.000 1.094 54 L CA 1.327 56.080 54.840 -0.146 0.000 0.763 54 L CB -0.306 41.722 42.059 -0.052 0.000 0.908 54 L HN 0.339 nan 8.230 nan 0.000 0.437 55 S N -0.028 115.631 115.700 -0.069 0.000 2.368 55 S HA -0.088 4.406 4.470 0.039 0.000 0.224 55 S C 1.950 176.522 174.600 -0.047 0.000 1.029 55 S CA 1.031 59.207 58.200 -0.041 0.000 0.988 55 S CB -0.205 62.972 63.200 -0.039 0.000 0.838 55 S HN 0.283 nan 8.310 nan 0.000 0.462 56 L N 1.276 122.452 121.223 -0.078 0.000 2.046 56 L HA -0.120 4.244 4.340 0.039 0.000 0.208 56 L C 2.833 179.672 176.870 -0.052 0.000 1.077 56 L CA 1.142 55.937 54.840 -0.075 0.000 0.747 56 L CB -0.810 41.184 42.059 -0.108 0.000 0.896 56 L HN 0.306 nan 8.230 nan 0.000 0.432 57 A N 0.383 123.164 122.820 -0.065 0.000 1.873 57 A HA -0.272 4.071 4.320 0.039 0.000 0.218 57 A C 2.568 180.252 177.584 0.167 0.000 1.193 57 A CA 2.172 54.211 52.037 0.003 0.000 0.629 57 A CB -0.932 18.006 19.000 -0.104 0.000 0.826 57 A HN 0.413 nan 8.150 nan 0.000 0.447 58 A N 0.300 123.178 122.820 0.096 0.000 1.883 58 A HA -0.159 4.185 4.320 0.039 0.000 0.217 58 A C 2.480 180.061 177.584 -0.005 0.000 1.186 58 A CA 2.689 54.762 52.037 0.061 0.000 0.624 58 A CB -1.236 17.777 19.000 0.023 0.000 0.822 58 A HN 1.276 nan 8.150 nan 0.000 0.444 59 S N 0.126 115.819 115.700 -0.012 0.000 2.488 59 S HA -0.171 4.323 4.470 0.039 0.000 0.246 59 S C 1.173 175.746 174.600 -0.046 0.000 0.992 59 S CA 1.215 59.395 58.200 -0.033 0.000 0.963 59 S CB -0.309 62.871 63.200 -0.033 0.000 0.754 59 S HN 0.744 nan 8.310 nan 0.000 0.519 60 R N 0.194 120.671 120.500 -0.038 0.000 2.648 60 R HA 0.626 4.989 4.340 0.039 0.000 0.341 60 R C -0.418 175.799 176.300 -0.137 0.000 1.154 60 R CA -0.064 55.997 56.100 -0.064 0.000 1.228 60 R CB -0.336 29.945 30.300 -0.031 0.000 1.311 60 R HN 0.212 nan 8.270 nan 0.000 0.659 61 A N 2.031 124.667 122.820 -0.306 0.000 2.388 61 A HA 0.495 4.839 4.320 0.039 0.000 0.257 61 A C -1.518 175.747 177.584 -0.531 0.000 1.095 61 A CA -1.283 50.272 52.037 -0.804 0.000 0.791 61 A CB 0.569 19.036 19.000 -0.890 0.000 1.029 61 A HN 0.185 nan 8.150 nan 0.000 0.489 62 P HA -0.042 nan 4.420 nan 0.000 0.220 62 P C 0.525 177.694 177.300 -0.218 0.000 1.148 62 P CA 1.571 64.501 63.100 -0.282 0.000 0.803 62 P CB 0.128 31.710 31.700 -0.196 0.000 0.782 63 S N -2.645 112.891 115.700 -0.274 0.000 2.709 63 S HA 0.357 4.851 4.470 0.039 0.000 0.302 63 S C 0.925 175.412 174.600 -0.189 0.000 1.127 63 S CA -0.752 57.341 58.200 -0.179 0.000 0.905 63 S CB 1.330 64.452 63.200 -0.130 0.000 1.151 63 S HN -0.222 nan 8.310 nan 0.000 0.510 64 V N 1.188 121.025 119.914 -0.128 0.000 2.407 64 V HA -0.067 4.076 4.120 0.039 0.000 0.245 64 V C 2.068 178.099 176.094 -0.107 0.000 1.041 64 V CA 1.856 64.089 62.300 -0.110 0.000 1.040 64 V CB -0.852 30.924 31.823 -0.078 0.000 0.671 64 V HN 0.865 nan 8.190 nan 0.000 0.455 65 D N 0.224 120.567 120.400 -0.095 0.000 2.117 65 D HA -0.133 4.530 4.640 0.039 0.000 0.197 65 D C 2.054 178.300 176.300 -0.090 0.000 0.987 65 D CA 1.069 55.022 54.000 -0.078 0.000 0.829 65 D CB -0.057 40.706 40.800 -0.062 0.000 0.961 65 D HN 0.209 nan 8.370 nan 0.000 0.460 66 L N 0.765 121.901 121.223 -0.144 0.000 2.141 66 L HA -0.058 4.306 4.340 0.039 0.000 0.209 66 L C 2.316 179.066 176.870 -0.199 0.000 1.094 66 L CA 1.032 55.753 54.840 -0.200 0.000 0.763 66 L CB -0.920 40.866 42.059 -0.456 0.000 0.908 66 L HN 0.096 nan 8.230 nan 0.000 0.437 67 M N -0.766 118.706 119.600 -0.213 0.000 2.067 67 M HA -0.274 4.230 4.480 0.039 0.000 0.260 67 M C 2.234 178.497 176.300 -0.061 0.000 1.069 67 M CA 1.729 56.947 55.300 -0.135 0.000 1.117 67 M CB -0.124 32.399 32.600 -0.128 0.000 1.334 67 M HN 0.132 nan 8.290 nan 0.000 0.407 68 K N -0.750 119.611 120.400 -0.064 0.000 2.059 68 K HA -0.191 4.153 4.320 0.039 0.000 0.212 68 K C 1.769 178.357 176.600 -0.020 0.000 1.050 68 K CA 2.190 58.451 56.287 -0.044 0.000 0.927 68 K CB -0.516 31.955 32.500 -0.048 0.000 0.714 68 K HN 0.443 nan 8.250 nan 0.000 0.447 69 T N 0.908 115.455 114.554 -0.012 0.000 2.674 69 T HA -0.162 4.212 4.350 0.039 0.000 0.265 69 T C 2.010 176.734 174.700 0.040 0.000 1.039 69 T CA 1.513 63.619 62.100 0.011 0.000 1.150 69 T CB -0.303 68.582 68.868 0.028 0.000 0.864 69 T HN 0.376 nan 8.240 nan 0.000 0.427 70 A N 0.978 123.845 122.820 0.078 0.000 1.902 70 A HA -0.009 4.335 4.320 0.039 0.000 0.217 70 A C 2.226 179.848 177.584 0.064 0.000 1.181 70 A CA 1.174 53.271 52.037 0.101 0.000 0.623 70 A CB -0.789 18.320 19.000 0.183 0.000 0.818 70 A HN 0.347 nan 8.150 nan 0.000 0.443 71 L N 0.466 121.713 121.223 0.040 0.000 2.056 71 L HA -0.164 4.200 4.340 0.039 0.000 0.207 71 L C 2.593 179.501 176.870 0.064 0.000 1.078 71 L CA 2.496 57.357 54.840 0.034 0.000 0.749 71 L CB -0.728 41.330 42.059 -0.002 0.000 0.901 71 L HN 0.748 nan 8.230 nan 0.000 0.433 72 E N -1.359 118.871 120.200 0.050 0.000 2.106 72 E HA -0.230 4.144 4.350 0.039 0.000 0.192 72 E C 2.114 178.794 176.600 0.132 0.000 0.984 72 E CA 1.049 57.497 56.400 0.081 0.000 0.806 72 E CB -0.470 29.252 29.700 0.037 0.000 0.750 72 E HN 0.282 nan 8.360 nan 0.000 0.458 73 L N 1.510 122.794 121.223 0.101 0.000 2.046 73 L HA -0.133 4.231 4.340 0.039 0.000 0.208 73 L C 2.640 179.610 176.870 0.167 0.000 1.077 73 L CA 2.044 56.964 54.840 0.134 0.000 0.747 73 L CB -0.915 41.219 42.059 0.125 0.000 0.896 73 L HN 0.340 nan 8.230 nan 0.000 0.432 74 A N -1.450 121.453 122.820 0.139 0.000 1.858 74 A HA -0.303 4.041 4.320 0.039 0.000 0.216 74 A C 2.332 179.990 177.584 0.123 0.000 1.190 74 A CA 1.802 53.908 52.037 0.115 0.000 0.617 74 A CB -1.156 17.890 19.000 0.076 0.000 0.827 74 A HN 0.470 nan 8.150 nan 0.000 0.443 75 Y N 0.949 121.264 120.300 0.025 0.000 2.114 75 Y HA -0.164 4.410 4.550 0.040 0.000 0.282 75 Y C 2.478 178.394 175.900 0.027 0.000 1.165 75 Y CA 1.690 59.801 58.100 0.018 0.000 1.148 75 Y CB -0.850 37.618 38.460 0.014 0.000 0.972 75 Y HN 0.229 nan 8.280 nan 0.000 0.504 76 G N -1.188 107.672 108.800 0.099 0.000 2.446 76 G HA2 -0.295 3.688 3.960 0.039 0.000 0.217 76 G HA3 -0.295 3.688 3.960 0.039 0.000 0.217 76 G C 1.658 176.537 174.900 -0.036 0.000 1.168 76 G CA 1.600 46.710 45.100 0.017 0.000 0.771 76 G HN 0.440 nan 8.290 nan 0.000 0.551 77 T N 0.826 115.391 114.554 0.020 0.000 2.737 77 T HA -0.153 4.221 4.350 0.039 0.000 0.269 77 T C 2.417 177.069 174.700 -0.079 0.000 1.040 77 T CA 1.830 63.928 62.100 -0.004 0.000 1.142 77 T CB -0.337 68.567 68.868 0.060 0.000 0.861 77 T HN 0.418 nan 8.240 nan 0.000 0.456 78 V N 0.144 119.989 119.914 -0.115 0.000 3.647 78 V HA 0.233 4.376 4.120 0.039 0.000 0.279 78 V C 1.725 177.697 176.094 -0.203 0.000 1.314 78 V CA 0.828 63.040 62.300 -0.146 0.000 1.125 78 V CB -0.892 30.856 31.823 -0.124 0.000 0.907 78 V HN 0.603 nan 8.190 nan 0.000 0.434 79 T N -2.701 111.688 114.554 -0.274 0.000 3.478 79 T HA 0.333 4.706 4.350 0.039 0.000 0.223 79 T C 1.910 176.527 174.700 -0.140 0.000 0.958 79 T CA 0.866 62.791 62.100 -0.291 0.000 1.324 79 T CB -0.483 68.024 68.868 -0.602 0.000 1.262 79 T HN 0.369 nan 8.240 nan 0.000 0.379 80 G N 0.848 109.582 108.800 -0.110 0.000 2.404 80 G HA2 -0.142 3.841 3.960 0.039 0.000 0.215 80 G HA3 -0.142 3.841 3.960 0.039 0.000 0.215 80 G C 1.476 176.368 174.900 -0.013 0.000 1.174 80 G CA 1.008 46.087 45.100 -0.034 0.000 0.780 80 G HN 0.664 nan 8.290 nan 0.000 0.537 81 E N -0.497 119.691 120.200 -0.019 0.000 2.072 81 E HA -0.089 4.284 4.350 0.039 0.000 0.191 81 E C 2.554 179.165 176.600 0.019 0.000 0.985 81 E CA 0.602 56.995 56.400 -0.013 0.000 0.801 81 E CB -0.126 29.551 29.700 -0.038 0.000 0.750 81 E HN 0.245 nan 8.360 nan 0.000 0.452 82 M N 0.379 119.980 119.600 0.002 0.000 2.108 82 M HA -0.162 4.341 4.480 0.039 0.000 0.261 82 M C 2.419 178.779 176.300 0.099 0.000 1.066 82 M CA 1.402 56.745 55.300 0.071 0.000 1.107 82 M CB -0.855 31.752 32.600 0.012 0.000 1.356 82 M HN 0.220 nan 8.290 nan 0.000 0.406 83 A N 1.037 123.881 122.820 0.040 0.000 1.873 83 A HA -0.228 4.116 4.320 0.039 0.000 0.218 83 A C 1.841 179.457 177.584 0.053 0.000 1.193 83 A CA 2.223 54.280 52.037 0.034 0.000 0.629 83 A CB -0.943 18.066 19.000 0.014 0.000 0.826 83 A HN 0.503 nan 8.150 nan 0.000 0.447 84 N N -1.524 117.213 118.700 0.060 0.000 2.166 84 N HA -0.157 4.607 4.740 0.039 0.000 0.186 84 N C 1.516 177.105 175.510 0.132 0.000 1.019 84 N CA 1.635 54.728 53.050 0.073 0.000 0.856 84 N CB -0.652 37.859 38.487 0.039 0.000 0.993 84 N HN 0.667 nan 8.380 nan 0.000 0.426 85 Y N 1.683 121.995 120.300 0.020 0.000 2.163 85 Y HA -0.098 4.475 4.550 0.039 0.000 0.288 85 Y C 2.348 178.281 175.900 0.055 0.000 1.136 85 Y CA 1.585 59.707 58.100 0.037 0.000 1.147 85 Y CB -0.423 38.034 38.460 -0.005 0.000 0.987 85 Y HN 0.155 nan 8.280 nan 0.000 0.509 86 E N -0.172 119.973 120.200 -0.092 0.000 2.153 86 E HA -0.172 4.201 4.350 0.039 0.000 0.194 86 E C 2.219 178.755 176.600 -0.107 0.000 0.988 86 E CA 0.966 57.263 56.400 -0.172 0.000 0.811 86 E CB -0.253 29.425 29.700 -0.036 0.000 0.746 86 E HN 0.549 nan 8.360 nan 0.000 0.466 87 A N 0.718 123.524 122.820 -0.025 0.000 1.898 87 A HA -0.142 4.202 4.320 0.039 0.000 0.216 87 A C 2.030 179.640 177.584 0.043 0.000 1.181 87 A CA 0.887 52.935 52.037 0.019 0.000 0.620 87 A CB -0.495 18.533 19.000 0.047 0.000 0.819 87 A HN 0.269 nan 8.150 nan 0.000 0.442 88 L N -0.140 121.124 121.223 0.067 0.000 2.012 88 L HA -0.176 4.188 4.340 0.039 0.000 0.210 88 L C 2.551 179.473 176.870 0.087 0.000 1.073 88 L CA 1.542 56.473 54.840 0.153 0.000 0.748 88 L CB -1.163 41.057 42.059 0.268 0.000 0.891 88 L HN 0.390 nan 8.230 nan 0.000 0.431 89 L N -0.962 120.210 121.223 -0.084 0.000 2.012 89 L HA -0.275 4.089 4.340 0.039 0.000 0.210 89 L C 2.575 179.427 176.870 -0.028 0.000 1.073 89 L CA 1.393 56.165 54.840 -0.114 0.000 0.748 89 L CB -0.617 41.270 42.059 -0.287 0.000 0.891 89 L HN 0.268 nan 8.230 nan 0.000 0.431 90 K N 0.041 120.425 120.400 -0.026 0.000 2.103 90 K HA -0.212 4.132 4.320 0.039 0.000 0.207 90 K C 1.952 178.572 176.600 0.032 0.000 1.048 90 K CA 1.483 57.770 56.287 0.001 0.000 0.930 90 K CB -0.191 32.310 32.500 0.001 0.000 0.716 90 K HN 0.423 nan 8.250 nan 0.000 0.444 91 E N 0.389 120.628 120.200 0.064 0.000 2.204 91 E HA -0.122 4.251 4.350 0.039 0.000 0.195 91 E C 1.569 178.226 176.600 0.094 0.000 0.990 91 E CA 0.725 57.178 56.400 0.089 0.000 0.821 91 E CB 0.187 29.972 29.700 0.143 0.000 0.750 91 E HN 0.002 nan 8.360 nan 0.000 0.477 92 V N -0.228 119.753 119.914 0.113 0.000 3.649 92 V HA 0.083 4.226 4.120 0.039 0.000 0.275 92 V C 1.208 177.348 176.094 0.076 0.000 1.281 92 V CA 0.921 63.298 62.300 0.129 0.000 1.143 92 V CB 0.278 32.231 31.823 0.216 0.000 0.892 92 V HN 0.511 nan 8.190 nan 0.000 0.441 93 G N 0.310 109.138 108.800 0.046 0.000 2.143 93 G HA2 -0.232 3.752 3.960 0.039 0.000 0.249 93 G HA3 -0.232 3.752 3.960 0.039 0.000 0.249 93 G C 0.090 174.997 174.900 0.011 0.000 0.981 93 G CA 0.468 45.583 45.100 0.025 0.000 0.665 93 G HN 0.449 nan 8.290 nan 0.000 0.528 94 L N 0.473 121.698 121.223 0.003 0.000 2.416 94 L HA 0.813 5.177 4.340 0.039 0.000 0.263 94 L C 0.947 177.789 176.870 -0.047 0.000 1.065 94 L CA -0.267 54.559 54.840 -0.023 0.000 0.798 94 L CB 1.791 43.831 42.059 -0.032 0.000 1.267 94 L HN 0.437 nan 8.230 nan 0.000 0.467 95 S N -0.941 114.723 115.700 -0.061 0.000 2.632 95 S HA 0.452 4.946 4.470 0.039 0.000 0.289 95 S C 0.587 175.137 174.600 -0.084 0.000 1.115 95 S CA -0.879 57.282 58.200 -0.066 0.000 0.889 95 S CB 1.370 64.543 63.200 -0.044 0.000 1.116 95 S HN 0.568 nan 8.310 nan 0.000 0.486 96 L N 0.770 121.954 121.223 -0.065 0.000 2.079 96 L HA -0.093 4.270 4.340 0.039 0.000 0.210 96 L C 3.039 179.853 176.870 -0.094 0.000 1.081 96 L CA 1.435 56.256 54.840 -0.032 0.000 0.752 96 L CB -0.422 41.664 42.059 0.045 0.000 0.896 96 L HN 0.825 nan 8.230 nan 0.000 0.433 97 R N 0.095 120.547 120.500 -0.080 0.000 2.091 97 R HA -0.192 4.172 4.340 0.039 0.000 0.238 97 R C 1.882 178.102 176.300 -0.134 0.000 1.136 97 R CA 1.894 57.934 56.100 -0.101 0.000 0.959 97 R CB -0.177 30.087 30.300 -0.060 0.000 0.856 97 R HN 0.383 nan 8.270 nan 0.000 0.437 98 D N 0.195 120.532 120.400 -0.104 0.000 2.106 98 D HA -0.187 4.476 4.640 0.039 0.000 0.191 98 D C 1.740 177.955 176.300 -0.141 0.000 0.997 98 D CA 1.662 55.604 54.000 -0.097 0.000 0.834 98 D CB -0.341 40.420 40.800 -0.065 0.000 0.956 98 D HN 0.362 nan 8.370 nan 0.000 0.448 99 A N 1.338 124.058 122.820 -0.166 0.000 1.865 99 A HA -0.114 4.230 4.320 0.039 0.000 0.217 99 A C 2.392 179.657 177.584 -0.533 0.000 1.191 99 A CA 2.716 54.634 52.037 -0.197 0.000 0.623 99 A CB -0.944 18.067 19.000 0.020 0.000 0.826 99 A HN 0.251 nan 8.150 nan 0.000 0.444 100 A N -0.238 122.060 122.820 -0.870 0.000 1.917 100 A HA -0.242 4.102 4.320 0.039 0.000 0.219 100 A C 1.892 179.240 177.584 -0.393 0.000 1.182 100 A CA 1.889 53.346 52.037 -0.967 0.000 0.633 100 A CB -0.599 18.055 19.000 -0.577 0.000 0.819 100 A HN 0.677 nan 8.150 nan 0.000 0.448 101 E N -0.212 119.838 120.200 -0.250 0.000 2.358 101 E HA 0.225 4.599 4.350 0.039 0.000 0.195 101 E C 0.881 177.421 176.600 -0.099 0.000 1.010 101 E CA 0.065 56.386 56.400 -0.133 0.000 0.856 101 E CB -0.185 29.458 29.700 -0.095 0.000 0.795 101 E HN 0.616 nan 8.360 nan 0.000 0.504 102 A N 2.147 124.897 122.820 -0.118 0.000 2.511 102 A HA -0.038 4.306 4.320 0.039 0.000 0.242 102 A C 0.097 177.650 177.584 -0.052 0.000 1.069 102 A CA 0.008 51.999 52.037 -0.076 0.000 0.763 102 A CB 0.117 19.063 19.000 -0.090 0.000 1.001 102 A HN 0.131 nan 8.150 nan 0.000 0.498 103 E N 3.100 123.283 120.200 -0.029 0.000 2.129 103 E HA 0.298 4.672 4.350 0.039 0.000 0.283 103 E C -2.338 174.255 176.600 -0.011 0.000 1.080 103 E CA -1.827 54.568 56.400 -0.008 0.000 0.867 103 E CB 0.317 30.024 29.700 0.010 0.000 1.056 103 E HN 0.389 nan 8.360 nan 0.000 0.404 104 P HA -0.028 nan 4.420 nan 0.000 0.268 104 P C -0.885 176.427 177.300 0.020 0.000 1.204 104 P CA -0.156 62.948 63.100 0.007 0.000 0.768 104 P CB 0.456 32.175 31.700 0.032 0.000 0.842 105 N N 2.778 121.488 118.700 0.017 0.000 2.327 105 N HA 0.102 4.866 4.740 0.039 0.000 0.257 105 N C 1.026 176.571 175.510 0.058 0.000 1.281 105 N CA -0.134 52.945 53.050 0.049 0.000 0.942 105 N CB 0.357 38.887 38.487 0.072 0.000 1.199 105 N HN 0.103 nan 8.380 nan 0.000 0.532 106 R N -0.351 120.186 120.500 0.062 0.000 2.073 106 R HA -0.024 4.340 4.340 0.039 0.000 0.234 106 R C 1.870 178.234 176.300 0.106 0.000 1.134 106 R CA 0.899 57.042 56.100 0.071 0.000 0.952 106 R CB -1.433 28.904 30.300 0.061 0.000 0.850 106 R HN 0.496 nan 8.270 nan 0.000 0.433 107 V N 2.425 122.411 119.914 0.120 0.000 2.287 107 V HA -0.264 3.880 4.120 0.039 0.000 0.248 107 V C 2.345 178.596 176.094 0.261 0.000 1.053 107 V CA 1.928 64.350 62.300 0.204 0.000 1.027 107 V CB -0.692 31.233 31.823 0.170 0.000 0.646 107 V HN 0.319 nan 8.190 nan 0.000 0.447 108 N N 0.728 119.579 118.700 0.252 0.000 2.018 108 N HA -0.168 4.596 4.740 0.039 0.000 0.196 108 N C 1.739 177.305 175.510 0.094 0.000 1.043 108 N CA 2.116 55.338 53.050 0.288 0.000 0.856 108 N CB -0.502 38.136 38.487 0.252 0.000 1.042 108 N HN 0.298 nan 8.380 nan 0.000 0.423 109 V N 0.450 120.403 119.914 0.064 0.000 2.287 109 V HA -0.178 3.965 4.120 0.039 0.000 0.248 109 V C 2.467 178.557 176.094 -0.007 0.000 1.053 109 V CA 1.913 64.222 62.300 0.015 0.000 1.027 109 V CB -0.833 31.006 31.823 0.027 0.000 0.646 109 V HN 0.298 nan 8.190 nan 0.000 0.447 110 S N -1.290 114.432 115.700 0.038 0.000 2.382 110 S HA -0.182 4.311 4.470 0.039 0.000 0.228 110 S C 1.899 176.385 174.600 -0.190 0.000 1.027 110 S CA 1.589 59.813 58.200 0.040 0.000 0.991 110 S CB -0.395 62.932 63.200 0.211 0.000 0.823 110 S HN 0.668 nan 8.310 nan 0.000 0.469 111 Y N 2.073 122.041 120.300 -0.553 0.000 2.184 111 Y HA 0.033 4.606 4.550 0.039 0.000 0.290 111 Y C 2.072 177.651 175.900 -0.535 0.000 1.129 111 Y CA 1.001 58.491 58.100 -1.016 0.000 1.144 111 Y CB -0.616 37.417 38.460 -0.711 0.000 0.995 111 Y HN 0.112 nan 8.280 nan 0.000 0.513 112 M N 0.184 119.548 119.600 -0.392 0.000 2.159 112 M HA -0.126 4.378 4.480 0.039 0.000 0.263 112 M C 2.458 178.604 176.300 -0.256 0.000 1.063 112 M CA 1.526 56.583 55.300 -0.404 0.000 1.110 112 M CB -1.934 30.488 32.600 -0.298 0.000 1.374 112 M HN 0.363 nan 8.290 nan 0.000 0.411 113 A N -0.758 121.968 122.820 -0.158 0.000 1.908 113 A HA -0.237 4.107 4.320 0.039 0.000 0.218 113 A C 2.194 179.739 177.584 -0.065 0.000 1.181 113 A CA 1.680 53.666 52.037 -0.085 0.000 0.627 113 A CB -1.186 17.802 19.000 -0.020 0.000 0.818 113 A HN 0.513 nan 8.150 nan 0.000 0.445 114 Y N 0.297 120.493 120.300 -0.174 0.000 2.200 114 Y HA -0.106 4.467 4.550 0.039 0.000 0.290 114 Y C 1.976 177.815 175.900 -0.102 0.000 1.137 114 Y CA 1.711 59.757 58.100 -0.089 0.000 1.163 114 Y CB -0.260 38.173 38.460 -0.045 0.000 0.988 114 Y HN 0.212 nan 8.280 nan 0.000 0.518 115 L N -0.042 121.041 121.223 -0.233 0.000 2.017 115 L HA -0.232 4.132 4.340 0.039 0.000 0.208 115 L C 2.459 179.119 176.870 -0.350 0.000 1.073 115 L CA 1.706 56.336 54.840 -0.349 0.000 0.745 115 L CB -0.496 41.295 42.059 -0.446 0.000 0.894 115 L HN 0.137 nan 8.230 nan 0.000 0.432 116 K N -0.716 119.511 120.400 -0.288 0.000 2.057 116 K HA -0.163 4.181 4.320 0.039 0.000 0.206 116 K C 2.412 178.893 176.600 -0.198 0.000 1.050 116 K CA 1.548 57.699 56.287 -0.228 0.000 0.935 116 K CB -0.214 32.178 32.500 -0.179 0.000 0.715 116 K HN 0.127 nan 8.250 nan 0.000 0.439 117 S N 0.361 115.946 115.700 -0.191 0.000 2.348 117 S HA -0.163 4.331 4.470 0.039 0.000 0.221 117 S C 1.949 176.426 174.600 -0.205 0.000 1.033 117 S CA 2.035 60.140 58.200 -0.158 0.000 1.010 117 S CB -0.420 62.712 63.200 -0.113 0.000 0.891 117 S HN 0.272 nan 8.310 nan 0.000 0.442 118 T N 0.955 115.306 114.554 -0.339 0.000 2.720 118 T HA -0.133 4.241 4.350 0.039 0.000 0.268 118 T C 1.914 176.450 174.700 -0.274 0.000 1.037 118 T CA 1.656 63.547 62.100 -0.348 0.000 1.144 118 T CB -0.706 67.854 68.868 -0.515 0.000 0.864 118 T HN 0.544 nan 8.240 nan 0.000 0.444 119 C N 1.213 120.352 119.300 -0.269 0.000 2.539 119 C HA 0.432 4.916 4.460 0.039 0.000 0.268 119 C C 2.904 177.796 174.990 -0.162 0.000 1.395 119 C CA -0.180 58.702 59.018 -0.227 0.000 1.757 119 C CB -1.317 26.273 27.740 -0.251 0.000 1.851 119 C HN 0.627 nan 8.230 nan 0.000 0.545 120 A N -0.548 122.184 122.820 -0.145 0.000 2.195 120 A HA 0.346 4.689 4.320 0.039 0.000 0.210 120 A C 1.713 179.248 177.584 -0.083 0.000 1.165 120 A CA 0.848 52.823 52.037 -0.103 0.000 0.806 120 A CB -0.060 18.884 19.000 -0.093 0.000 0.847 120 A HN 0.584 nan 8.150 nan 0.000 0.482 121 L N -1.525 119.642 121.223 -0.092 0.000 3.017 121 L HA 0.215 4.579 4.340 0.039 0.000 0.265 121 L C 0.189 177.020 176.870 -0.064 0.000 1.128 121 L CA -0.105 54.697 54.840 -0.063 0.000 0.984 121 L CB 0.088 42.119 42.059 -0.045 0.000 1.464 121 L HN 0.109 nan 8.230 nan 0.000 0.556 122 E N 0.929 121.064 120.200 -0.109 0.000 2.330 122 E HA 0.371 4.745 4.350 0.039 0.000 0.256 122 E C 0.106 176.632 176.600 -0.124 0.000 1.146 122 E CA -0.285 56.036 56.400 -0.131 0.000 0.945 122 E CB 0.645 30.187 29.700 -0.263 0.000 1.182 122 E HN 0.035 nan 8.360 nan 0.000 0.480 123 G N -0.256 108.473 108.800 -0.117 0.000 2.667 123 G HA2 0.051 4.035 3.960 0.039 0.000 0.250 123 G HA3 0.051 4.035 3.960 0.039 0.000 0.250 123 G C 0.370 175.218 174.900 -0.087 0.000 1.212 123 G CA -0.337 44.730 45.100 -0.055 0.000 0.874 123 G HN 0.414 nan 8.290 nan 0.000 0.561 124 F N 0.241 120.067 119.950 -0.206 0.000 2.051 124 F HA -0.096 4.455 4.527 0.039 0.000 0.296 124 F C 2.401 178.041 175.800 -0.267 0.000 1.122 124 F CA 1.617 59.437 58.000 -0.299 0.000 1.201 124 F CB -0.363 38.356 39.000 -0.467 0.000 0.978 124 F HN 0.499 nan 8.300 nan 0.000 0.472 125 Y N 0.825 121.123 120.300 -0.004 0.000 2.403 125 Y HA -0.221 4.352 4.550 0.039 0.000 0.291 125 Y C 2.515 178.331 175.900 -0.141 0.000 1.143 125 Y CA 1.049 59.100 58.100 -0.082 0.000 1.257 125 Y CB -0.511 37.995 38.460 0.077 0.000 0.984 125 Y HN 0.273 nan 8.280 nan 0.000 0.550 126 Q N -1.187 118.562 119.800 -0.085 0.000 2.137 126 Q HA -0.127 4.236 4.340 0.039 0.000 0.198 126 Q C 2.362 178.114 176.000 -0.414 0.000 0.960 126 Q CA 1.426 57.037 55.803 -0.319 0.000 0.847 126 Q CB -0.975 27.373 28.738 -0.650 0.000 0.915 126 Q HN 0.493 nan 8.270 nan 0.000 0.448 127 C N 1.280 120.345 119.300 -0.392 0.000 2.413 127 C HA -0.080 4.404 4.460 0.039 0.000 0.276 127 C C 2.779 177.601 174.990 -0.280 0.000 1.236 127 C CA 0.613 59.413 59.018 -0.363 0.000 1.735 127 C CB -0.744 26.759 27.740 -0.396 0.000 2.031 127 C HN 0.495 nan 8.230 nan 0.000 0.474 128 M N 1.082 120.480 119.600 -0.338 0.000 2.159 128 M HA -0.091 4.412 4.480 0.039 0.000 0.263 128 M C 2.486 178.831 176.300 0.075 0.000 1.063 128 M CA 1.953 57.145 55.300 -0.179 0.000 1.110 128 M CB -1.606 30.858 32.600 -0.226 0.000 1.374 128 M HN 0.445 nan 8.290 nan 0.000 0.411 129 A N 0.066 122.969 122.820 0.138 0.000 1.972 129 A HA 0.031 4.375 4.320 0.039 0.000 0.219 129 A C 2.393 180.199 177.584 0.369 0.000 1.169 129 A CA 1.904 54.157 52.037 0.361 0.000 0.635 129 A CB -0.701 18.546 19.000 0.411 0.000 0.810 129 A HN 0.486 nan 8.150 nan 0.000 0.446 130 A N -0.595 122.362 122.820 0.229 0.000 1.970 130 A HA 0.173 4.517 4.320 0.039 0.000 0.216 130 A C 1.969 179.668 177.584 0.192 0.000 1.170 130 A CA 1.130 53.312 52.037 0.242 0.000 0.645 130 A CB -0.366 18.716 19.000 0.137 0.000 0.816 130 A HN 0.444 nan 8.150 nan 0.000 0.447 131 L N -0.874 120.428 121.223 0.131 0.000 2.509 131 L HA 0.050 4.414 4.340 0.039 0.000 0.222 131 L C 2.220 179.375 176.870 0.475 0.000 1.123 131 L CA 0.017 54.981 54.840 0.207 0.000 0.856 131 L CB -0.181 41.908 42.059 0.050 0.000 0.985 131 L HN 0.363 nan 8.230 nan 0.000 0.456 132 L N 0.958 122.440 121.223 0.432 0.000 2.044 132 L HA -0.003 4.360 4.340 0.039 0.000 0.205 132 L C -0.463 176.756 176.870 0.583 0.000 1.075 132 L CA 1.824 57.004 54.840 0.568 0.000 0.747 132 L CB -1.234 41.188 42.059 0.606 0.000 0.903 132 L HN 0.036 nan 8.230 nan 0.000 0.435 133 P HA -0.232 nan 4.420 nan 0.000 0.216 133 P C 2.119 179.581 177.300 0.270 0.000 1.154 133 P CA 1.795 65.044 63.100 0.249 0.000 0.865 133 P CB -0.326 31.345 31.700 -0.048 0.000 0.789 134 C N -1.647 117.802 119.300 0.248 0.000 2.413 134 C HA -0.197 4.286 4.460 0.039 0.000 0.278 134 C C 2.446 177.493 174.990 0.094 0.000 1.224 134 C CA 0.967 60.034 59.018 0.082 0.000 1.732 134 C CB -2.018 25.623 27.740 -0.166 0.000 2.050 134 C HN 0.067 nan 8.230 nan 0.000 0.463 135 F N -0.541 119.578 119.950 0.281 0.000 2.084 135 F HA -0.045 4.504 4.527 0.038 0.000 0.296 135 F C 2.362 178.478 175.800 0.527 0.000 1.111 135 F CA 1.948 60.139 58.000 0.320 0.000 1.224 135 F CB -0.920 38.189 39.000 0.181 0.000 0.991 135 F HN 0.395 nan 8.300 nan 0.000 0.471 136 W N 1.798 123.432 121.300 0.557 0.000 2.381 136 W HA -0.166 4.516 4.660 0.038 0.000 0.301 136 W C 2.800 179.664 176.519 0.575 0.000 1.205 136 W CA 1.812 59.492 57.345 0.559 0.000 1.285 136 W CB -1.036 28.801 29.460 0.628 0.000 1.133 136 W HN 0.123 nan 8.180 nan 0.000 0.521 137 S N -0.849 115.162 115.700 0.519 0.000 2.368 137 S HA -0.278 4.216 4.470 0.039 0.000 0.225 137 S C 1.886 176.607 174.600 0.201 0.000 1.030 137 S CA 1.411 59.594 58.200 -0.028 0.000 0.999 137 S CB -1.439 61.413 63.200 -0.580 0.000 0.844 137 S HN 0.225 nan 8.310 nan 0.000 0.459 138 Y N 2.514 122.907 120.300 0.155 0.000 2.207 138 Y HA 0.026 4.598 4.550 0.037 0.000 0.287 138 Y C 3.006 178.989 175.900 0.139 0.000 1.156 138 Y CA 0.461 58.564 58.100 0.006 0.000 1.182 138 Y CB -1.075 37.190 38.460 -0.326 0.000 0.979 138 Y HN 0.405 nan 8.280 nan 0.000 0.521 139 A N -0.338 122.848 122.820 0.611 0.000 1.902 139 A HA -0.239 4.104 4.320 0.039 0.000 0.217 139 A C 2.174 180.012 177.584 0.424 0.000 1.181 139 A CA 1.933 54.341 52.037 0.618 0.000 0.623 139 A CB -0.641 18.812 19.000 0.756 0.000 0.818 139 A HN 0.515 nan 8.150 nan 0.000 0.443 140 E N -0.488 119.962 120.200 0.417 0.000 2.158 140 E HA -0.049 4.324 4.350 0.039 0.000 0.191 140 E C 1.824 178.502 176.600 0.130 0.000 0.982 140 E CA 0.513 57.091 56.400 0.297 0.000 0.823 140 E CB -0.155 29.757 29.700 0.353 0.000 0.766 140 E HN 0.665 nan 8.360 nan 0.000 0.468 141 I N 0.912 121.523 120.570 0.068 0.000 2.163 141 I HA -0.307 3.887 4.170 0.039 0.000 0.243 141 I C 2.516 178.552 176.117 -0.134 0.000 1.085 141 I CA 1.199 62.471 61.300 -0.046 0.000 1.347 141 I CB -0.338 37.584 38.000 -0.130 0.000 1.044 141 I HN 0.179 nan 8.210 nan 0.000 0.408 142 A N 0.037 122.860 122.820 0.005 0.000 1.902 142 A HA -0.277 4.067 4.320 0.039 0.000 0.217 142 A C 2.280 179.876 177.584 0.020 0.000 1.181 142 A CA 1.957 54.030 52.037 0.059 0.000 0.623 142 A CB -0.661 18.539 19.000 0.333 0.000 0.818 142 A HN 0.495 nan 8.150 nan 0.000 0.443 143 E N -0.796 119.452 120.200 0.080 0.000 2.110 143 E HA -0.238 4.135 4.350 0.039 0.000 0.193 143 E C 2.222 178.806 176.600 -0.025 0.000 0.988 143 E CA 1.317 57.762 56.400 0.074 0.000 0.804 143 E CB -0.024 29.756 29.700 0.135 0.000 0.745 143 E HN 0.529 nan 8.360 nan 0.000 0.458 144 R N -0.318 120.111 120.500 -0.117 0.000 2.055 144 R HA -0.055 4.309 4.340 0.039 0.000 0.228 144 R C 1.822 177.879 176.300 -0.405 0.000 1.143 144 R CA 1.721 57.654 56.100 -0.279 0.000 0.945 144 R CB -0.102 29.955 30.300 -0.406 0.000 0.841 144 R HN 0.272 nan 8.270 nan 0.000 0.429 145 H N -1.142 117.721 119.070 -0.345 0.000 2.551 145 H HA 0.222 4.801 4.556 0.038 0.000 0.271 145 H C 1.490 176.681 175.328 -0.227 0.000 0.984 145 H CA 0.565 56.389 56.048 -0.374 0.000 1.164 145 H CB 0.548 29.927 29.762 -0.638 0.000 1.437 145 H HN 0.479 nan 8.280 nan 0.000 0.550 146 G N 0.948 109.715 108.800 -0.055 0.000 2.469 146 G HA2 -0.282 3.702 3.960 0.039 0.000 0.220 146 G HA3 -0.282 3.702 3.960 0.039 0.000 0.220 146 G C 1.948 176.953 174.900 0.175 0.000 1.136 146 G CA 0.843 46.045 45.100 0.170 0.000 0.759 146 G HN 0.464 nan 8.290 nan 0.000 0.562 147 G N 0.536 109.394 108.800 0.096 0.000 2.462 147 G HA2 -0.167 3.816 3.960 0.039 0.000 0.220 147 G HA3 -0.167 3.816 3.960 0.039 0.000 0.220 147 G C 1.770 176.734 174.900 0.106 0.000 1.121 147 G CA 1.046 46.198 45.100 0.086 0.000 0.758 147 G HN 0.505 nan 8.290 nan 0.000 0.559 148 K N -0.124 120.360 120.400 0.140 0.000 2.283 148 K HA 0.159 4.503 4.320 0.039 0.000 0.202 148 K C 2.301 178.993 176.600 0.154 0.000 1.048 148 K CA 0.184 56.558 56.287 0.145 0.000 0.948 148 K CB -0.160 32.444 32.500 0.175 0.000 0.742 148 K HN 0.288 nan 8.250 nan 0.000 0.458 149 L N 0.417 121.758 121.223 0.197 0.000 2.127 149 L HA -0.187 4.177 4.340 0.039 0.000 0.211 149 L C 2.557 179.484 176.870 0.096 0.000 1.089 149 L CA 1.019 55.951 54.840 0.153 0.000 0.757 149 L CB -0.374 41.788 42.059 0.172 0.000 0.899 149 L HN 0.163 nan 8.230 nan 0.000 0.434 150 R N 0.376 120.930 120.500 0.090 0.000 2.103 150 R HA -0.170 4.193 4.340 0.039 0.000 0.242 150 R C 1.926 178.257 176.300 0.051 0.000 1.142 150 R CA 1.409 57.548 56.100 0.065 0.000 0.960 150 R CB 0.036 30.371 30.300 0.059 0.000 0.858 150 R HN 0.306 nan 8.270 nan 0.000 0.439 151 E N 0.149 120.380 120.200 0.052 0.000 2.479 151 E HA -0.032 4.342 4.350 0.039 0.000 0.193 151 E C -0.292 176.328 176.600 0.033 0.000 1.049 151 E CA -0.081 56.342 56.400 0.038 0.000 0.870 151 E CB -0.123 29.599 29.700 0.037 0.000 0.944 151 E HN 0.221 nan 8.360 nan 0.000 0.492 152 N N 2.953 121.678 118.700 0.043 0.000 2.431 152 N HA -0.005 4.759 4.740 0.039 0.000 0.265 152 N C -1.665 173.846 175.510 0.001 0.000 1.184 152 N CA -1.270 51.798 53.050 0.031 0.000 0.943 152 N CB 1.142 39.661 38.487 0.052 0.000 1.080 152 N HN -0.105 nan 8.380 nan 0.000 0.477 153 P HA 0.031 nan 4.420 nan 0.000 0.255 153 P C -0.294 176.953 177.300 -0.090 0.000 1.248 153 P CA 0.200 63.274 63.100 -0.043 0.000 0.807 153 P CB 0.441 32.113 31.700 -0.047 0.000 1.150 154 V N 2.548 122.363 119.914 -0.166 0.000 2.334 154 V HA 0.057 4.201 4.120 0.039 0.000 0.267 154 V C 2.032 178.007 176.094 -0.199 0.000 1.040 154 V CA -0.380 61.723 62.300 -0.328 0.000 0.866 154 V CB 0.109 31.400 31.823 -0.887 0.000 1.019 154 V HN 0.227 nan 8.190 nan 0.000 0.468 155 H N 4.340 123.308 119.070 -0.170 0.000 2.289 155 H HA -0.147 4.418 4.556 0.014 0.000 0.296 155 H C 2.005 177.303 175.328 -0.050 0.000 1.091 155 H CA 2.661 58.661 56.048 -0.079 0.000 1.274 155 H CB 0.427 30.158 29.762 -0.052 0.000 1.364 155 H HN 0.426 nan 8.280 nan 0.000 0.490 156 V N 1.134 121.013 119.914 -0.059 0.000 2.317 156 V HA -0.308 3.836 4.120 0.039 0.000 0.251 156 V C 2.447 178.528 176.094 -0.022 0.000 1.065 156 V CA 2.117 64.403 62.300 -0.024 0.000 1.049 156 V CB -0.806 31.038 31.823 0.036 0.000 0.651 156 V HN 0.466 nan 8.190 nan 0.000 0.450 157 Y N 0.451 120.533 120.300 -0.364 0.000 2.224 157 Y HA -0.155 4.418 4.550 0.039 0.000 0.289 157 Y C 2.436 178.250 175.900 -0.143 0.000 1.146 157 Y CA 1.062 58.919 58.100 -0.405 0.000 1.182 157 Y CB -0.838 37.356 38.460 -0.443 0.000 0.983 157 Y HN 0.327 nan 8.280 nan 0.000 0.524 158 K N 0.191 120.590 120.400 -0.002 0.000 2.057 158 K HA -0.164 4.179 4.320 0.039 0.000 0.206 158 K C 2.199 178.771 176.600 -0.046 0.000 1.050 158 K CA 1.216 57.481 56.287 -0.037 0.000 0.935 158 K CB -0.119 32.334 32.500 -0.079 0.000 0.715 158 K HN 0.137 nan 8.250 nan 0.000 0.439 159 K N 0.295 120.611 120.400 -0.140 0.000 2.057 159 K HA -0.217 4.126 4.320 0.039 0.000 0.207 159 K C 1.958 178.590 176.600 0.054 0.000 1.049 159 K CA 1.546 57.769 56.287 -0.107 0.000 0.931 159 K CB -0.200 32.194 32.500 -0.176 0.000 0.714 159 K HN 0.241 nan 8.250 nan 0.000 0.440 160 W N 1.029 122.331 121.300 0.005 0.000 2.333 160 W HA -0.237 4.443 4.660 0.034 0.000 0.316 160 W C 1.957 178.511 176.519 0.058 0.000 1.215 160 W CA 2.548 59.969 57.345 0.126 0.000 1.278 160 W CB -0.517 29.142 29.460 0.332 0.000 1.154 160 W HN 0.157 nan 8.180 nan 0.000 0.486 161 A N 0.420 123.365 122.820 0.208 0.000 1.972 161 A HA -0.216 4.128 4.320 0.039 0.000 0.219 161 A C 2.110 179.625 177.584 -0.115 0.000 1.169 161 A CA 2.627 54.646 52.037 -0.030 0.000 0.635 161 A CB -1.576 17.346 19.000 -0.131 0.000 0.810 161 A HN 0.478 nan 8.150 nan 0.000 0.446 162 S N 0.117 115.749 115.700 -0.113 0.000 2.372 162 S HA -0.220 4.274 4.470 0.039 0.000 0.227 162 S C 1.744 176.221 174.600 -0.204 0.000 1.044 162 S CA 1.739 59.880 58.200 -0.099 0.000 1.050 162 S CB -1.304 61.852 63.200 -0.073 0.000 0.901 162 S HN 0.329 nan 8.310 nan 0.000 0.447 163 V N 1.246 120.894 119.914 -0.442 0.000 2.282 163 V HA -0.246 3.898 4.120 0.039 0.000 0.249 163 V C 2.364 178.097 176.094 -0.602 0.000 1.057 163 V CA 2.305 64.260 62.300 -0.574 0.000 1.032 163 V CB -1.256 30.027 31.823 -0.899 0.000 0.645 163 V HN 0.650 nan 8.190 nan 0.000 0.447 164 Y N -1.434 118.636 120.300 -0.383 0.000 2.439 164 Y HA -0.041 4.536 4.550 0.044 0.000 0.292 164 Y C 2.178 178.074 175.900 -0.007 0.000 1.130 164 Y CA 0.239 58.075 58.100 -0.440 0.000 1.254 164 Y CB -0.172 38.084 38.460 -0.340 0.000 1.000 164 Y HN 0.148 nan 8.280 nan 0.000 0.554 165 L N -0.223 121.074 121.223 0.123 0.000 2.270 165 L HA -0.009 4.355 4.340 0.039 0.000 0.210 165 L C 1.307 178.266 176.870 0.148 0.000 1.104 165 L CA 0.688 55.629 54.840 0.168 0.000 0.804 165 L CB -1.330 40.821 42.059 0.152 0.000 0.937 165 L HN 0.169 nan 8.230 nan 0.000 0.450 166 S N 1.044 116.806 115.700 0.104 0.000 2.563 166 S HA 0.045 4.539 4.470 0.039 0.000 0.284 166 S C -1.244 173.445 174.600 0.148 0.000 1.331 166 S CA -0.777 57.485 58.200 0.105 0.000 1.047 166 S CB 0.442 63.684 63.200 0.070 0.000 0.859 166 S HN 0.106 nan 8.310 nan 0.000 0.514 167 P HA -0.070 nan 4.420 nan 0.000 0.220 167 P C 0.795 178.157 177.300 0.103 0.000 1.148 167 P CA 1.137 64.303 63.100 0.110 0.000 0.803 167 P CB 0.009 31.759 31.700 0.083 0.000 0.782 168 E N -0.940 119.322 120.200 0.102 0.000 2.072 168 E HA -0.182 4.192 4.350 0.039 0.000 0.191 168 E C 2.094 178.758 176.600 0.105 0.000 0.985 168 E CA 1.011 57.463 56.400 0.086 0.000 0.801 168 E CB -1.134 28.613 29.700 0.080 0.000 0.750 168 E HN 0.293 nan 8.360 nan 0.000 0.452 169 Y N 1.244 121.577 120.300 0.055 0.000 2.200 169 Y HA -0.120 4.455 4.550 0.041 0.000 0.290 169 Y C 1.979 177.948 175.900 0.116 0.000 1.137 169 Y CA 1.512 59.668 58.100 0.093 0.000 1.163 169 Y CB 0.152 38.680 38.460 0.112 0.000 0.988 169 Y HN -0.147 nan 8.280 nan 0.000 0.518 170 R N -0.639 119.988 120.500 0.212 0.000 2.092 170 R HA -0.095 4.268 4.340 0.039 0.000 0.231 170 R C 2.575 178.877 176.300 0.003 0.000 1.119 170 R CA 1.131 57.319 56.100 0.147 0.000 0.970 170 R CB -0.873 29.544 30.300 0.195 0.000 0.864 170 R HN 0.474 nan 8.270 nan 0.000 0.440 171 G N 1.323 110.119 108.800 -0.007 0.000 2.422 171 G HA2 -0.250 3.733 3.960 0.039 0.000 0.218 171 G HA3 -0.250 3.733 3.960 0.039 0.000 0.218 171 G C 1.310 176.127 174.900 -0.138 0.000 1.146 171 G CA 0.353 45.412 45.100 -0.068 0.000 0.769 171 G HN 0.151 nan 8.290 nan 0.000 0.547 172 L N 0.964 122.080 121.223 -0.178 0.000 2.017 172 L HA -0.007 4.357 4.340 0.039 0.000 0.208 172 L C 2.942 179.618 176.870 -0.323 0.000 1.073 172 L CA 1.467 56.148 54.840 -0.264 0.000 0.745 172 L CB -0.748 41.109 42.059 -0.336 0.000 0.894 172 L HN 0.083 nan 8.230 nan 0.000 0.432 173 V N 0.140 119.855 119.914 -0.332 0.000 2.324 173 V HA -0.277 3.867 4.120 0.039 0.000 0.250 173 V C 2.647 178.572 176.094 -0.282 0.000 1.060 173 V CA 1.939 64.076 62.300 -0.272 0.000 1.042 173 V CB -0.777 30.949 31.823 -0.162 0.000 0.650 173 V HN 0.493 nan 8.190 nan 0.000 0.450 174 E N -0.122 119.939 120.200 -0.233 0.000 2.150 174 E HA -0.173 4.201 4.350 0.039 0.000 0.193 174 E C 2.386 178.877 176.600 -0.181 0.000 0.985 174 E CA 0.864 57.141 56.400 -0.206 0.000 0.814 174 E CB -0.216 29.332 29.700 -0.252 0.000 0.752 174 E HN 0.565 nan 8.360 nan 0.000 0.466 175 R N 0.037 120.426 120.500 -0.185 0.000 2.075 175 R HA -0.079 4.284 4.340 0.039 0.000 0.232 175 R C 2.333 178.560 176.300 -0.122 0.000 1.126 175 R CA 0.709 56.723 56.100 -0.143 0.000 0.963 175 R CB -0.159 30.056 30.300 -0.142 0.000 0.858 175 R HN 0.050 nan 8.270 nan 0.000 0.435 176 L N 0.671 121.794 121.223 -0.168 0.000 2.046 176 L HA -0.152 4.212 4.340 0.039 0.000 0.208 176 L C 2.359 179.184 176.870 -0.074 0.000 1.077 176 L CA 1.644 56.409 54.840 -0.124 0.000 0.747 176 L CB -0.564 41.386 42.059 -0.183 0.000 0.896 176 L HN 0.062 nan 8.230 nan 0.000 0.432 177 R N -0.435 119.977 120.500 -0.147 0.000 2.083 177 R HA -0.144 4.219 4.340 0.039 0.000 0.237 177 R C 2.222 178.498 176.300 -0.041 0.000 1.137 177 R CA 1.504 57.510 56.100 -0.157 0.000 0.951 177 R CB -1.023 29.090 30.300 -0.311 0.000 0.851 177 R HN 0.405 nan 8.270 nan 0.000 0.434 178 A N 0.916 123.725 122.820 -0.019 0.000 1.883 178 A HA -0.142 4.202 4.320 0.039 0.000 0.217 178 A C 2.534 180.128 177.584 0.017 0.000 1.186 178 A CA 1.794 53.839 52.037 0.013 0.000 0.624 178 A CB -0.726 18.271 19.000 -0.006 0.000 0.822 178 A HN 0.119 nan 8.150 nan 0.000 0.444 179 V N -0.080 119.855 119.914 0.036 0.000 2.255 179 V HA -0.287 3.856 4.120 0.039 0.000 0.247 179 V C 2.597 178.761 176.094 0.117 0.000 1.051 179 V CA 2.149 64.525 62.300 0.126 0.000 1.018 179 V CB -0.747 31.188 31.823 0.187 0.000 0.641 179 V HN 0.574 nan 8.190 nan 0.000 0.445 180 L N -0.406 120.868 121.223 0.085 0.000 2.027 180 L HA -0.171 4.193 4.340 0.039 0.000 0.206 180 L C 2.412 179.246 176.870 -0.060 0.000 1.074 180 L CA 1.608 56.469 54.840 0.034 0.000 0.745 180 L CB -0.706 41.404 42.059 0.085 0.000 0.898 180 L HN 0.334 nan 8.230 nan 0.000 0.433 181 D N -0.475 119.906 120.400 -0.031 0.000 2.182 181 D HA -0.147 4.516 4.640 0.039 0.000 0.201 181 D C 2.189 178.453 176.300 -0.059 0.000 0.986 181 D CA 1.294 55.271 54.000 -0.039 0.000 0.847 181 D CB 0.040 40.842 40.800 0.004 0.000 0.942 181 D HN 0.196 nan 8.370 nan 0.000 0.467 182 S N -0.336 115.323 115.700 -0.069 0.000 2.558 182 S HA -0.048 4.445 4.470 0.039 0.000 0.217 182 S C 1.997 176.483 174.600 -0.190 0.000 0.975 182 S CA 0.465 58.615 58.200 -0.082 0.000 0.912 182 S CB 0.182 63.362 63.200 -0.034 0.000 0.776 182 S HN 0.329 nan 8.310 nan 0.000 0.526 183 S N 1.684 117.160 115.700 -0.374 0.000 2.399 183 S HA 0.033 4.527 4.470 0.039 0.000 0.231 183 S C 1.897 176.268 174.600 -0.381 0.000 1.022 183 S CA 1.194 58.927 58.200 -0.778 0.000 0.983 183 S CB -0.898 61.585 63.200 -1.195 0.000 0.803 183 S HN 0.838 nan 8.310 nan 0.000 0.480 184 G N 0.745 109.419 108.800 -0.210 0.000 2.162 184 G HA2 -0.227 3.756 3.960 0.039 0.000 0.260 184 G HA3 -0.227 3.756 3.960 0.039 0.000 0.260 184 G C -0.004 174.851 174.900 -0.074 0.000 0.976 184 G CA 0.428 45.464 45.100 -0.107 0.000 0.655 184 G HN 0.575 nan 8.290 nan 0.000 0.533 185 L N 1.522 122.690 121.223 -0.092 0.000 2.418 185 L HA 0.519 4.883 4.340 0.039 0.000 0.265 185 L C 1.547 178.416 176.870 -0.002 0.000 1.143 185 L CA -0.016 54.815 54.840 -0.015 0.000 0.809 185 L CB 1.194 43.269 42.059 0.027 0.000 1.124 185 L HN 0.443 nan 8.230 nan 0.000 0.456 186 S N 1.123 116.838 115.700 0.025 0.000 2.624 186 S HA 0.321 4.815 4.470 0.039 0.000 0.263 186 S C 0.887 175.509 174.600 0.038 0.000 1.287 186 S CA -0.112 58.099 58.200 0.019 0.000 0.990 186 S CB 1.536 64.750 63.200 0.023 0.000 0.950 186 S HN 0.690 nan 8.310 nan 0.000 0.561 187 A N 0.811 123.638 122.820 0.011 0.000 1.898 187 A HA 0.009 4.353 4.320 0.039 0.000 0.214 187 A C 2.173 179.800 177.584 0.072 0.000 1.183 187 A CA 0.889 52.938 52.037 0.019 0.000 0.622 187 A CB -0.848 18.118 19.000 -0.057 0.000 0.824 187 A HN 0.882 nan 8.150 nan 0.000 0.444 188 E N 0.344 120.561 120.200 0.029 0.000 2.118 188 E HA -0.221 4.153 4.350 0.039 0.000 0.195 188 E C 1.771 178.453 176.600 0.137 0.000 0.992 188 E CA 1.385 57.813 56.400 0.046 0.000 0.804 188 E CB -0.358 29.342 29.700 0.000 0.000 0.741 188 E HN 0.763 nan 8.360 nan 0.000 0.458 189 E N 0.132 120.411 120.200 0.131 0.000 2.106 189 E HA -0.123 4.251 4.350 0.039 0.000 0.192 189 E C 1.849 178.606 176.600 0.261 0.000 0.984 189 E CA 0.418 56.920 56.400 0.171 0.000 0.806 189 E CB 0.079 29.867 29.700 0.147 0.000 0.750 189 E HN 0.020 nan 8.360 nan 0.000 0.458 190 L N -0.462 120.926 121.223 0.275 0.000 2.446 190 L HA 0.009 4.373 4.340 0.039 0.000 0.219 190 L C 1.513 178.643 176.870 0.433 0.000 1.116 190 L CA 0.694 55.762 54.840 0.381 0.000 0.844 190 L CB -0.239 41.985 42.059 0.275 0.000 0.970 190 L HN 0.247 nan 8.230 nan 0.000 0.457 191 W N 2.256 123.634 121.300 0.130 0.000 2.333 191 W HA -0.153 4.531 4.660 0.039 0.000 0.316 191 W C -0.560 176.024 176.519 0.108 0.000 1.215 191 W CA 1.638 59.050 57.345 0.112 0.000 1.278 191 W CB -1.628 27.857 29.460 0.041 0.000 1.154 191 W HN 0.123 nan 8.180 nan 0.000 0.486 192 P HA -0.276 nan 4.420 nan 0.000 0.218 192 P C 1.086 178.165 177.300 -0.368 0.000 1.152 192 P CA 2.380 65.241 63.100 -0.398 0.000 0.857 192 P CB -0.584 30.834 31.700 -0.469 0.000 0.787 193 Y N -2.110 118.276 120.300 0.144 0.000 2.184 193 Y HA -0.082 4.492 4.550 0.039 0.000 0.290 193 Y C 2.627 178.665 175.900 0.230 0.000 1.129 193 Y CA 0.648 58.892 58.100 0.242 0.000 1.144 193 Y CB -1.417 37.169 38.460 0.209 0.000 0.995 193 Y HN -0.159 nan 8.280 nan 0.000 0.513 194 F N 1.325 121.396 119.950 0.201 0.000 2.095 194 F HA -0.234 4.317 4.527 0.039 0.000 0.298 194 F C 2.496 178.308 175.800 0.021 0.000 1.104 194 F CA 1.822 59.927 58.000 0.175 0.000 1.232 194 F CB -0.262 38.862 39.000 0.207 0.000 0.987 194 F HN -0.116 nan 8.300 nan 0.000 0.475 195 K N 0.218 120.546 120.400 -0.121 0.000 1.987 195 K HA -0.233 4.111 4.320 0.039 0.000 0.216 195 K C 2.080 178.521 176.600 -0.266 0.000 1.051 195 K CA 1.963 58.017 56.287 -0.388 0.000 0.942 195 K CB -0.323 31.549 32.500 -1.048 0.000 0.722 195 K HN 0.188 nan 8.250 nan 0.000 0.444 196 E N 0.258 120.287 120.200 -0.285 0.000 2.070 196 E HA -0.221 4.153 4.350 0.039 0.000 0.197 196 E C 2.004 178.471 176.600 -0.221 0.000 1.004 196 E CA 1.413 57.590 56.400 -0.372 0.000 0.805 196 E CB -0.414 28.917 29.700 -0.614 0.000 0.744 196 E HN 0.482 nan 8.360 nan 0.000 0.451 197 A N 1.264 124.094 122.820 0.016 0.000 1.902 197 A HA -0.175 4.168 4.320 0.039 0.000 0.217 197 A C 2.517 180.041 177.584 -0.101 0.000 1.181 197 A CA 1.963 54.071 52.037 0.118 0.000 0.623 197 A CB -0.570 18.594 19.000 0.274 0.000 0.818 197 A HN 0.216 nan 8.150 nan 0.000 0.443 198 S N 0.010 115.641 115.700 -0.115 0.000 2.370 198 S HA -0.140 4.354 4.470 0.039 0.000 0.226 198 S C 1.799 176.290 174.600 -0.182 0.000 1.033 198 S CA 1.569 59.697 58.200 -0.119 0.000 1.011 198 S CB -0.478 62.806 63.200 0.141 0.000 0.852 198 S HN 0.501 nan 8.310 nan 0.000 0.457 199 L N -0.484 120.605 121.223 -0.223 0.000 2.093 199 L HA -0.090 4.273 4.340 0.039 0.000 0.208 199 L C 2.219 178.862 176.870 -0.377 0.000 1.085 199 L CA 1.281 55.947 54.840 -0.290 0.000 0.755 199 L CB -0.501 41.336 42.059 -0.371 0.000 0.904 199 L HN 0.309 nan 8.230 nan 0.000 0.435 200 Y N -0.076 119.947 120.300 -0.462 0.000 2.224 200 Y HA -0.226 4.348 4.550 0.039 0.000 0.289 200 Y C 2.739 178.273 175.900 -0.610 0.000 1.146 200 Y CA 0.829 58.519 58.100 -0.683 0.000 1.182 200 Y CB 0.045 37.661 38.460 -1.407 0.000 0.983 200 Y HN 0.134 nan 8.280 nan 0.000 0.524 201 E N 0.031 119.997 120.200 -0.389 0.000 2.085 201 E HA -0.223 4.151 4.350 0.039 0.000 0.194 201 E C 2.183 178.729 176.600 -0.090 0.000 0.994 201 E CA 0.991 57.256 56.400 -0.226 0.000 0.801 201 E CB -0.601 28.994 29.700 -0.175 0.000 0.743 201 E HN 0.375 nan 8.360 nan 0.000 0.453 202 L N 1.640 122.824 121.223 -0.064 0.000 2.083 202 L HA -0.161 4.203 4.340 0.039 0.000 0.209 202 L C 1.877 178.749 176.870 0.004 0.000 1.083 202 L CA 1.815 56.669 54.840 0.023 0.000 0.752 202 L CB -0.259 41.787 42.059 -0.021 0.000 0.899 202 L HN 0.041 nan 8.230 nan 0.000 0.433 203 E N -1.589 118.587 120.200 -0.040 0.000 2.158 203 E HA -0.194 4.180 4.350 0.039 0.000 0.191 203 E C 1.998 178.605 176.600 0.012 0.000 0.982 203 E CA 0.992 57.383 56.400 -0.016 0.000 0.823 203 E CB -0.227 29.447 29.700 -0.043 0.000 0.766 203 E HN 0.509 nan 8.360 nan 0.000 0.468 204 F N -0.054 119.818 119.950 -0.130 0.000 2.186 204 F HA -0.158 4.392 4.527 0.038 0.000 0.299 204 F C 1.522 177.200 175.800 -0.204 0.000 1.090 204 F CA 1.395 59.315 58.000 -0.134 0.000 1.307 204 F CB -0.079 38.839 39.000 -0.137 0.000 1.019 204 F HN 0.033 nan 8.300 nan 0.000 0.489 205 W N 0.097 121.326 121.300 -0.119 0.000 2.379 205 W HA -0.189 4.493 4.660 0.037 0.000 0.307 205 W C 2.664 178.866 176.519 -0.529 0.000 1.200 205 W CA 0.935 57.987 57.345 -0.488 0.000 1.297 205 W CB -0.761 28.278 29.460 -0.702 0.000 1.140 205 W HN 0.008 nan 8.180 nan 0.000 0.507 206 Q N 1.069 120.786 119.800 -0.139 0.000 2.084 206 Q HA -0.163 4.200 4.340 0.039 0.000 0.202 206 Q C 2.136 178.196 176.000 0.100 0.000 0.978 206 Q CA 2.482 58.355 55.803 0.116 0.000 0.844 206 Q CB -0.781 28.067 28.738 0.183 0.000 0.898 206 Q HN 0.166 nan 8.270 nan 0.000 0.426 207 A N 0.231 123.040 122.820 -0.017 0.000 1.940 207 A HA -0.072 4.271 4.320 0.039 0.000 0.219 207 A C 2.276 179.856 177.584 -0.007 0.000 1.176 207 A CA 1.922 53.941 52.037 -0.031 0.000 0.631 207 A CB -1.119 17.825 19.000 -0.094 0.000 0.814 207 A HN 0.546 nan 8.150 nan 0.000 0.446 208 A N -2.059 120.709 122.820 -0.086 0.000 1.968 208 A HA -0.034 4.310 4.320 0.039 0.000 0.217 208 A C 2.096 179.760 177.584 0.133 0.000 1.169 208 A CA 1.478 53.518 52.037 0.004 0.000 0.638 208 A CB -0.645 18.100 19.000 -0.425 0.000 0.812 208 A HN 0.638 nan 8.150 nan 0.000 0.446 209 Y N 0.691 121.033 120.300 0.070 0.000 2.373 209 Y HA -0.055 4.518 4.550 0.038 0.000 0.293 209 Y C 2.140 178.101 175.900 0.101 0.000 1.129 209 Y CA 1.754 60.028 58.100 0.289 0.000 1.226 209 Y CB 0.019 38.720 38.460 0.402 0.000 1.000 209 Y HN 0.468 nan 8.280 nan 0.000 0.549 210 E N -1.392 118.836 120.200 0.047 0.000 2.190 210 E HA 0.124 4.498 4.350 0.039 0.000 0.191 210 E C 1.304 177.776 176.600 -0.213 0.000 0.978 210 E CA 0.714 57.065 56.400 -0.081 0.000 0.839 210 E CB 0.034 29.728 29.700 -0.011 0.000 0.787 210 E HN 0.460 nan 8.360 nan 0.000 0.473 211 G N 0.129 108.711 108.800 -0.363 0.000 2.131 211 G HA2 -0.163 3.820 3.960 0.039 0.000 0.201 211 G HA3 -0.163 3.820 3.960 0.039 0.000 0.201 211 G C 0.005 174.526 174.900 -0.631 0.000 1.000 211 G CA 0.533 45.158 45.100 -0.791 0.000 0.680 211 G HN 0.795 nan 8.290 nan 0.000 0.514 212 H N 0.000 118.913 119.070 -0.262 0.000 2.539 212 H HA 0.000 4.580 4.556 0.039 0.000 0.296 212 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 212 H CB 0.000 nan 29.762 nan 0.000 1.292 212 H HN 0.000 nan 8.280 nan 0.000 0.496