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 1y8w_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.133 176.094 0.066 0.000 1.182 1 V CA 0.000 62.316 62.300 0.026 0.000 1.235 1 V CB 0.000 31.838 31.823 0.024 0.000 1.184 2 H N 3.723 122.775 119.070 -0.030 0.000 2.133 2 H HA -0.179 4.379 4.556 0.002 0.000 0.319 2 H C -1.401 173.907 175.328 -0.033 0.000 0.911 2 H CA 0.958 56.990 56.048 -0.027 0.000 1.058 2 H CB -0.114 29.635 29.762 -0.022 0.000 1.594 2 H HN 0.552 nan 8.280 nan 0.000 0.331 3 L N 3.541 124.653 121.223 -0.185 0.000 2.362 3 L HA 0.275 4.616 4.340 0.002 0.000 0.275 3 L C 0.471 177.220 176.870 -0.200 0.000 0.998 3 L CA -0.621 54.103 54.840 -0.193 0.000 0.820 3 L CB 2.029 44.017 42.059 -0.118 0.000 1.270 3 L HN 0.256 nan 8.230 nan 0.000 0.415 4 T N 3.908 118.339 114.554 -0.204 0.000 2.904 4 T HA 0.192 4.544 4.350 0.002 0.000 0.290 4 T C -1.829 172.806 174.700 -0.110 0.000 1.018 4 T CA -1.133 60.874 62.100 -0.155 0.000 1.075 4 T CB 1.432 70.213 68.868 -0.144 0.000 0.986 4 T HN 0.395 nan 8.240 nan 0.000 0.523 5 P HA -0.119 nan 4.420 nan 0.000 0.213 5 P C 1.702 178.966 177.300 -0.061 0.000 1.170 5 P CA 0.893 63.954 63.100 -0.066 0.000 0.893 5 P CB 0.023 31.692 31.700 -0.051 0.000 0.784 6 E N 0.628 120.795 120.200 -0.056 0.000 2.208 6 E HA -0.268 4.083 4.350 0.002 0.000 0.202 6 E C 1.670 178.235 176.600 -0.059 0.000 1.014 6 E CA 1.454 57.825 56.400 -0.048 0.000 0.819 6 E CB -0.977 28.697 29.700 -0.043 0.000 0.735 6 E HN 0.424 nan 8.360 nan 0.000 0.469 7 E N 0.965 121.118 120.200 -0.078 0.000 2.060 7 E HA -0.022 4.329 4.350 0.002 0.000 0.189 7 E C 2.017 178.551 176.600 -0.110 0.000 0.974 7 E CA 0.445 56.788 56.400 -0.096 0.000 0.808 7 E CB 0.045 29.678 29.700 -0.111 0.000 0.768 7 E HN 0.149 nan 8.360 nan 0.000 0.453 8 K N 0.603 120.941 120.400 -0.104 0.000 2.442 8 K HA -0.088 4.234 4.320 0.002 0.000 0.198 8 K C 2.171 178.723 176.600 -0.079 0.000 1.044 8 K CA 1.197 57.421 56.287 -0.105 0.000 0.948 8 K CB 0.065 32.511 32.500 -0.090 0.000 0.762 8 K HN 0.034 nan 8.250 nan 0.000 0.472 9 S N -0.651 115.014 115.700 -0.059 0.000 2.483 9 S HA 0.126 4.598 4.470 0.002 0.000 0.221 9 S C 2.068 176.660 174.600 -0.014 0.000 1.030 9 S CA 0.304 58.486 58.200 -0.029 0.000 0.925 9 S CB 0.306 63.493 63.200 -0.022 0.000 0.795 9 S HN 0.213 nan 8.310 nan 0.000 0.511 10 A N 2.205 125.006 122.820 -0.032 0.000 1.835 10 A HA 0.072 4.394 4.320 0.002 0.000 0.215 10 A C 2.353 179.953 177.584 0.027 0.000 1.199 10 A CA 1.831 53.861 52.037 -0.011 0.000 0.615 10 A CB -1.465 17.513 19.000 -0.038 0.000 0.838 10 A HN 0.440 nan 8.150 nan 0.000 0.444 11 V N -0.054 119.815 119.914 -0.074 0.000 2.233 11 V HA -0.342 3.780 4.120 0.002 0.000 0.252 11 V C 2.748 178.927 176.094 0.142 0.000 1.063 11 V CA 2.783 64.992 62.300 -0.153 0.000 1.032 11 V CB -1.486 30.010 31.823 -0.545 0.000 0.645 11 V HN 0.671 nan 8.190 nan 0.000 0.446 12 T N 0.045 114.634 114.554 0.057 0.000 2.544 12 T HA -0.301 4.050 4.350 0.002 0.000 0.264 12 T C 1.956 176.779 174.700 0.206 0.000 1.096 12 T CA 2.277 64.454 62.100 0.130 0.000 1.181 12 T CB -0.686 68.213 68.868 0.052 0.000 0.864 12 T HN 0.643 nan 8.240 nan 0.000 0.415 13 A N 1.349 124.249 122.820 0.134 0.000 1.837 13 A HA -0.129 4.192 4.320 0.002 0.000 0.216 13 A C 2.286 179.964 177.584 0.157 0.000 1.210 13 A CA 2.152 54.264 52.037 0.124 0.000 0.632 13 A CB -1.327 17.722 19.000 0.081 0.000 0.843 13 A HN 0.461 nan 8.150 nan 0.000 0.448 14 L N -1.091 120.213 121.223 0.135 0.000 2.058 14 L HA -0.284 4.057 4.340 0.002 0.000 0.226 14 L C 2.421 179.366 176.870 0.125 0.000 1.089 14 L CA 2.910 57.785 54.840 0.058 0.000 0.799 14 L CB -0.537 41.529 42.059 0.011 0.000 0.900 14 L HN 0.716 nan 8.230 nan 0.000 0.442 15 W N 0.318 121.678 121.300 0.101 0.000 2.325 15 W HA -0.193 4.468 4.660 0.002 0.000 0.299 15 W C 1.991 178.571 176.519 0.102 0.000 1.215 15 W CA 1.622 59.038 57.345 0.119 0.000 1.244 15 W CB -0.553 29.005 29.460 0.162 0.000 1.140 15 W HN 0.442 nan 8.180 nan 0.000 0.523 16 G N 0.286 109.204 108.800 0.197 0.000 2.498 16 G HA2 -0.245 3.717 3.960 0.002 0.000 0.219 16 G HA3 -0.245 3.717 3.960 0.002 0.000 0.219 16 G C 1.505 176.416 174.900 0.019 0.000 1.119 16 G CA 0.522 45.685 45.100 0.104 0.000 0.766 16 G HN 0.236 nan 8.290 nan 0.000 0.552 17 K N -0.269 120.154 120.400 0.038 0.000 2.374 17 K HA 0.219 4.541 4.320 0.002 0.000 0.196 17 K C 0.233 176.834 176.600 0.001 0.000 1.023 17 K CA -0.324 56.005 56.287 0.069 0.000 1.103 17 K CB 0.856 33.489 32.500 0.221 0.000 0.848 17 K HN 0.098 nan 8.250 nan 0.000 0.528 18 V N 3.100 122.917 119.914 -0.162 0.000 2.585 18 V HA -0.061 4.060 4.120 0.002 0.000 0.296 18 V C 0.369 176.262 176.094 -0.335 0.000 1.035 18 V CA -0.198 61.892 62.300 -0.350 0.000 1.084 18 V CB 0.592 31.855 31.823 -0.934 0.000 0.953 18 V HN 0.262 nan 8.190 nan 0.000 0.483 19 N N 5.257 123.767 118.700 -0.317 0.000 2.602 19 N HA 0.100 4.842 4.740 0.002 0.000 0.238 19 N C 0.840 176.208 175.510 -0.237 0.000 1.084 19 N CA -0.066 52.849 53.050 -0.224 0.000 0.952 19 N CB 1.280 39.678 38.487 -0.149 0.000 1.244 19 N HN 0.387 nan 8.380 nan 0.000 0.512 20 V N 2.701 122.492 119.914 -0.205 0.000 2.278 20 V HA -0.287 3.834 4.120 0.002 0.000 0.251 20 V C 1.763 177.798 176.094 -0.098 0.000 1.062 20 V CA 1.820 64.030 62.300 -0.150 0.000 1.038 20 V CB -0.396 31.392 31.823 -0.059 0.000 0.646 20 V HN 0.556 nan 8.190 nan 0.000 0.447 21 D N -0.322 120.035 120.400 -0.071 0.000 2.116 21 D HA -0.196 4.446 4.640 0.002 0.000 0.193 21 D C 2.275 178.540 176.300 -0.057 0.000 0.998 21 D CA 1.741 55.711 54.000 -0.050 0.000 0.836 21 D CB -0.111 40.666 40.800 -0.038 0.000 0.951 21 D HN 0.613 nan 8.370 nan 0.000 0.449 22 E N -0.117 120.042 120.200 -0.069 0.000 2.046 22 E HA -0.084 4.268 4.350 0.002 0.000 0.190 22 E C 2.359 178.923 176.600 -0.059 0.000 0.982 22 E CA 0.448 56.828 56.400 -0.033 0.000 0.800 22 E CB 0.231 29.952 29.700 0.036 0.000 0.756 22 E HN 0.047 nan 8.360 nan 0.000 0.449 23 V N 0.597 120.398 119.914 -0.187 0.000 2.307 23 V HA -0.153 3.968 4.120 0.002 0.000 0.245 23 V C 2.336 178.346 176.094 -0.140 0.000 1.045 23 V CA 1.931 64.085 62.300 -0.244 0.000 1.024 23 V CB -0.877 30.700 31.823 -0.409 0.000 0.651 23 V HN 0.398 nan 8.190 nan 0.000 0.449 24 G N -0.037 108.696 108.800 -0.110 0.000 2.432 24 G HA2 -0.111 3.850 3.960 0.002 0.000 0.219 24 G HA3 -0.111 3.850 3.960 0.002 0.000 0.219 24 G C 1.563 176.431 174.900 -0.053 0.000 1.135 24 G CA 0.918 45.983 45.100 -0.060 0.000 0.767 24 G HN 0.588 nan 8.290 nan 0.000 0.550 25 G N 0.141 108.909 108.800 -0.053 0.000 2.408 25 G HA2 -0.044 3.918 3.960 0.002 0.000 0.215 25 G HA3 -0.044 3.918 3.960 0.002 0.000 0.215 25 G C 1.511 176.382 174.900 -0.049 0.000 1.156 25 G CA 0.902 45.976 45.100 -0.044 0.000 0.793 25 G HN 0.498 nan 8.290 nan 0.000 0.535 26 E N 0.099 120.265 120.200 -0.058 0.000 2.152 26 E HA 0.113 4.465 4.350 0.002 0.000 0.192 26 E C 2.719 179.277 176.600 -0.070 0.000 0.983 26 E CA 0.717 57.074 56.400 -0.072 0.000 0.818 26 E CB -0.057 29.589 29.700 -0.089 0.000 0.758 26 E HN 0.363 nan 8.360 nan 0.000 0.467 27 A N 0.747 123.530 122.820 -0.060 0.000 1.841 27 A HA -0.153 4.168 4.320 0.002 0.000 0.214 27 A C 2.066 179.640 177.584 -0.017 0.000 1.195 27 A CA 1.057 53.071 52.037 -0.039 0.000 0.611 27 A CB -0.786 18.192 19.000 -0.036 0.000 0.835 27 A HN 0.328 nan 8.150 nan 0.000 0.443 28 L N 0.426 121.634 121.223 -0.025 0.000 2.129 28 L HA -0.097 4.244 4.340 0.002 0.000 0.212 28 L C 2.342 179.188 176.870 -0.040 0.000 1.087 28 L CA 2.189 57.011 54.840 -0.030 0.000 0.757 28 L CB -1.088 40.932 42.059 -0.064 0.000 0.896 28 L HN 0.354 nan 8.230 nan 0.000 0.434 29 G N -1.027 107.748 108.800 -0.042 0.000 2.421 29 G HA2 -0.278 3.684 3.960 0.002 0.000 0.216 29 G HA3 -0.278 3.684 3.960 0.002 0.000 0.216 29 G C 1.735 176.608 174.900 -0.044 0.000 1.171 29 G CA 0.623 45.697 45.100 -0.042 0.000 0.775 29 G HN 0.371 nan 8.290 nan 0.000 0.543 30 R N -0.618 119.852 120.500 -0.049 0.000 2.328 30 R HA 0.165 4.506 4.340 0.002 0.000 0.207 30 R C 2.216 178.487 176.300 -0.047 0.000 1.056 30 R CA 0.276 56.337 56.100 -0.064 0.000 1.016 30 R CB -0.150 30.111 30.300 -0.066 0.000 0.872 30 R HN 0.392 nan 8.270 nan 0.000 0.471 31 L N -0.245 120.986 121.223 0.014 0.000 2.145 31 L HA 0.021 4.362 4.340 0.002 0.000 0.201 31 L C 1.695 178.584 176.870 0.030 0.000 1.075 31 L CA 1.142 56.043 54.840 0.101 0.000 0.773 31 L CB 0.005 42.144 42.059 0.133 0.000 0.936 31 L HN 0.087 nan 8.230 nan 0.000 0.451 32 L N -1.191 120.041 121.223 0.015 0.000 2.083 32 L HA -0.179 4.163 4.340 0.002 0.000 0.209 32 L C 2.415 179.257 176.870 -0.047 0.000 1.083 32 L CA 1.152 56.001 54.840 0.014 0.000 0.752 32 L CB -0.813 41.259 42.059 0.021 0.000 0.899 32 L HN 0.174 nan 8.230 nan 0.000 0.433 33 V N -0.799 119.072 119.914 -0.071 0.000 2.346 33 V HA -0.158 3.963 4.120 0.002 0.000 0.244 33 V C 2.360 178.343 176.094 -0.185 0.000 1.037 33 V CA 1.030 63.270 62.300 -0.100 0.000 1.029 33 V CB 0.178 31.950 31.823 -0.085 0.000 0.663 33 V HN 0.159 nan 8.190 nan 0.000 0.454 34 V N -1.393 118.343 119.914 -0.297 0.000 2.719 34 V HA -0.072 4.050 4.120 0.002 0.000 0.252 34 V C 0.627 176.205 176.094 -0.861 0.000 1.065 34 V CA 1.167 63.127 62.300 -0.567 0.000 1.086 34 V CB -0.500 30.868 31.823 -0.757 0.000 0.700 34 V HN 0.627 nan 8.190 nan 0.000 0.467 35 Y N -1.034 119.037 120.300 -0.381 0.000 2.562 35 Y HA 0.388 4.940 4.550 0.002 0.000 0.363 35 Y C -1.776 173.497 175.900 -1.045 0.000 0.991 35 Y CA -2.949 54.577 58.100 -0.956 0.000 1.121 35 Y CB 0.337 38.165 38.460 -1.053 0.000 1.159 35 Y HN 0.164 nan 8.280 nan 0.000 0.651 36 P HA -0.246 nan 4.420 nan 0.000 0.218 36 P C 1.212 178.517 177.300 0.008 0.000 1.147 36 P CA 2.128 65.168 63.100 -0.099 0.000 0.827 36 P CB -0.082 31.654 31.700 0.060 0.000 0.778 37 W N -0.413 120.990 121.300 0.171 0.000 2.392 37 W HA -0.142 4.519 4.660 0.002 0.000 0.279 37 W C 1.868 178.522 176.519 0.225 0.000 1.225 37 W CA 1.438 58.873 57.345 0.150 0.000 1.233 37 W CB -2.602 26.936 29.460 0.130 0.000 1.122 37 W HN -0.045 nan 8.180 nan 0.000 0.561 38 T N -1.175 113.391 114.554 0.021 0.000 2.803 38 T HA -0.306 4.045 4.350 0.002 0.000 0.269 38 T C 1.625 176.563 174.700 0.396 0.000 1.052 38 T CA 1.824 64.091 62.100 0.278 0.000 1.136 38 T CB -0.819 68.121 68.868 0.119 0.000 0.864 38 T HN 0.442 nan 8.240 nan 0.000 0.467 39 Q N 0.948 120.901 119.800 0.255 0.000 2.308 39 Q HA -0.163 4.179 4.340 0.002 0.000 0.209 39 Q C 2.487 178.584 176.000 0.161 0.000 0.985 39 Q CA 1.495 57.448 55.803 0.250 0.000 0.881 39 Q CB -0.329 28.497 28.738 0.148 0.000 0.917 39 Q HN 0.772 nan 8.270 nan 0.000 0.443 40 R N -0.387 120.155 120.500 0.071 0.000 2.237 40 R HA -0.111 4.231 4.340 0.002 0.000 0.219 40 R C 0.972 177.077 176.300 -0.325 0.000 1.080 40 R CA 1.201 57.212 56.100 -0.147 0.000 0.995 40 R CB -0.106 30.035 30.300 -0.266 0.000 0.875 40 R HN 0.205 nan 8.270 nan 0.000 0.462 41 F N -0.694 119.120 119.950 -0.225 0.000 2.698 41 F HA 0.228 4.756 4.527 0.002 0.000 0.295 41 F C 0.590 176.023 175.800 -0.612 0.000 1.124 41 F CA 0.035 57.764 58.000 -0.451 0.000 1.426 41 F CB 0.364 38.937 39.000 -0.711 0.000 1.120 41 F HN -0.104 nan 8.300 nan 0.000 0.583 42 F N 0.007 119.923 119.950 -0.056 0.000 2.750 42 F HA 0.230 4.759 4.527 0.002 0.000 0.297 42 F C 1.661 177.344 175.800 -0.194 0.000 1.138 42 F CA -0.648 57.125 58.000 -0.379 0.000 1.346 42 F CB -0.478 38.190 39.000 -0.553 0.000 0.965 42 F HN -0.097 nan 8.300 nan 0.000 0.514 43 E N 0.119 120.345 120.200 0.043 0.000 2.204 43 E HA -0.161 4.190 4.350 0.002 0.000 0.195 43 E C 2.223 178.901 176.600 0.130 0.000 0.990 43 E CA 1.388 57.835 56.400 0.078 0.000 0.821 43 E CB 0.004 29.719 29.700 0.025 0.000 0.750 43 E HN 0.400 nan 8.360 nan 0.000 0.477 44 S N -0.253 115.538 115.700 0.153 0.000 2.603 44 S HA -0.040 4.432 4.470 0.002 0.000 0.229 44 S C 1.552 176.372 174.600 0.367 0.000 0.972 44 S CA 0.093 58.420 58.200 0.212 0.000 0.935 44 S CB -0.311 63.008 63.200 0.198 0.000 0.769 44 S HN 0.031 nan 8.310 nan 0.000 0.536 45 F N 2.596 122.611 119.950 0.107 0.000 2.456 45 F HA 0.384 4.913 4.527 0.002 0.000 0.298 45 F C 1.952 177.784 175.800 0.052 0.000 1.104 45 F CA -0.102 57.946 58.000 0.080 0.000 1.435 45 F CB -0.701 38.350 39.000 0.085 0.000 1.078 45 F HN 0.541 nan 8.300 nan 0.000 0.546 46 G N -0.291 108.649 108.800 0.234 0.000 2.378 46 G HA2 -0.191 3.771 3.960 0.002 0.000 0.198 46 G HA3 -0.191 3.771 3.960 0.002 0.000 0.198 46 G C -1.094 173.875 174.900 0.115 0.000 1.223 46 G CA -0.532 44.647 45.100 0.132 0.000 1.088 46 G HN 0.067 nan 8.290 nan 0.000 0.530 47 D N 0.756 121.203 120.400 0.078 0.000 2.434 47 D HA 0.456 5.098 4.640 0.002 0.000 0.252 47 D C 1.072 177.415 176.300 0.072 0.000 1.185 47 D CA 0.468 54.506 54.000 0.063 0.000 0.886 47 D CB 0.218 41.043 40.800 0.041 0.000 1.148 47 D HN 0.536 nan 8.370 nan 0.000 0.483 48 L N 2.721 123.986 121.223 0.071 0.000 3.483 48 L HA 0.095 4.437 4.340 0.002 0.000 0.327 48 L C 1.699 178.598 176.870 0.049 0.000 1.318 48 L CA -0.267 54.613 54.840 0.067 0.000 0.979 48 L CB 0.234 42.349 42.059 0.094 0.000 1.404 48 L HN 0.303 nan 8.230 nan 0.000 0.615 49 S N -1.032 114.692 115.700 0.041 0.000 2.348 49 S HA -0.085 4.387 4.470 0.002 0.000 0.221 49 S C 1.163 175.777 174.600 0.023 0.000 1.033 49 S CA 1.333 59.552 58.200 0.032 0.000 1.010 49 S CB -0.536 62.681 63.200 0.028 0.000 0.891 49 S HN 0.542 nan 8.310 nan 0.000 0.442 50 T N -1.448 113.116 114.554 0.017 0.000 2.940 50 T HA 0.562 4.914 4.350 0.002 0.000 0.288 50 T C -2.518 172.183 174.700 0.001 0.000 1.033 50 T CA -2.117 59.988 62.100 0.008 0.000 1.033 50 T CB 1.641 70.511 68.868 0.005 0.000 1.079 50 T HN -0.152 nan 8.240 nan 0.000 0.496 51 P HA -0.046 nan 4.420 nan 0.000 0.215 51 P C 0.724 178.014 177.300 -0.016 0.000 1.157 51 P CA 1.172 64.262 63.100 -0.018 0.000 0.874 51 P CB -0.082 31.602 31.700 -0.026 0.000 0.790 52 D N -1.292 119.100 120.400 -0.012 0.000 2.310 52 D HA -0.058 4.584 4.640 0.002 0.000 0.212 52 D C 1.772 178.068 176.300 -0.008 0.000 0.965 52 D CA 1.042 55.035 54.000 -0.012 0.000 0.879 52 D CB -0.422 40.371 40.800 -0.011 0.000 0.921 52 D HN 0.112 nan 8.370 nan 0.000 0.510 53 A N -0.386 122.433 122.820 -0.001 0.000 2.195 53 A HA 0.096 4.418 4.320 0.002 0.000 0.210 53 A C 2.042 179.633 177.584 0.011 0.000 1.165 53 A CA 0.155 52.196 52.037 0.007 0.000 0.806 53 A CB 0.171 19.180 19.000 0.014 0.000 0.847 53 A HN 0.111 nan 8.150 nan 0.000 0.482 54 V N -0.111 119.807 119.914 0.006 0.000 2.331 54 V HA -0.140 3.981 4.120 0.002 0.000 0.242 54 V C 2.366 178.457 176.094 -0.005 0.000 1.034 54 V CA 1.588 63.894 62.300 0.009 0.000 1.027 54 V CB -0.493 31.330 31.823 -0.000 0.000 0.667 54 V HN 0.485 nan 8.190 nan 0.000 0.457 55 M N 0.661 120.250 119.600 -0.018 0.000 2.549 55 M HA 0.072 4.553 4.480 0.002 0.000 0.260 55 M C 1.890 178.175 176.300 -0.025 0.000 1.076 55 M CA 1.411 56.694 55.300 -0.028 0.000 1.090 55 M CB -1.540 31.037 32.600 -0.039 0.000 1.418 55 M HN 0.398 nan 8.290 nan 0.000 0.486 56 G N -0.082 108.707 108.800 -0.018 0.000 3.044 56 G HA2 -0.045 3.917 3.960 0.002 0.000 0.223 56 G HA3 -0.045 3.917 3.960 0.002 0.000 0.223 56 G C 0.536 175.425 174.900 -0.019 0.000 1.123 56 G CA -0.284 44.804 45.100 -0.019 0.000 0.765 56 G HN 0.390 nan 8.290 nan 0.000 0.546 57 N N 1.494 120.186 118.700 -0.014 0.000 2.438 57 N HA 0.130 4.872 4.740 0.002 0.000 0.267 57 N C -1.552 173.926 175.510 -0.053 0.000 1.222 57 N CA -1.518 51.520 53.050 -0.020 0.000 0.930 57 N CB 1.946 40.439 38.487 0.011 0.000 1.083 57 N HN -0.117 nan 8.380 nan 0.000 0.476 58 P HA -0.109 nan 4.420 nan 0.000 0.221 58 P C 0.810 178.020 177.300 -0.150 0.000 1.145 58 P CA 1.322 64.370 63.100 -0.086 0.000 0.795 58 P CB 0.396 32.051 31.700 -0.075 0.000 0.775 59 K N -0.777 119.475 120.400 -0.247 0.000 2.044 59 K HA -0.019 4.302 4.320 0.002 0.000 0.204 59 K C 1.991 178.262 176.600 -0.550 0.000 1.049 59 K CA 0.906 56.860 56.287 -0.556 0.000 0.945 59 K CB -0.831 31.132 32.500 -0.895 0.000 0.724 59 K HN -0.016 nan 8.250 nan 0.000 0.440 60 V N 2.246 122.034 119.914 -0.210 0.000 2.282 60 V HA -0.307 3.815 4.120 0.002 0.000 0.249 60 V C 2.158 178.263 176.094 0.019 0.000 1.057 60 V CA 1.840 64.181 62.300 0.068 0.000 1.032 60 V CB -0.352 31.510 31.823 0.064 0.000 0.645 60 V HN 0.317 nan 8.190 nan 0.000 0.447 61 K N -0.165 120.214 120.400 -0.035 0.000 2.002 61 K HA -0.147 4.174 4.320 0.002 0.000 0.209 61 K C 2.328 178.918 176.600 -0.016 0.000 1.048 61 K CA 1.547 57.816 56.287 -0.028 0.000 0.930 61 K CB -0.524 31.954 32.500 -0.038 0.000 0.714 61 K HN 0.467 nan 8.250 nan 0.000 0.438 62 A N 1.040 123.841 122.820 -0.033 0.000 1.908 62 A HA -0.260 4.062 4.320 0.002 0.000 0.218 62 A C 2.013 179.640 177.584 0.072 0.000 1.181 62 A CA 2.103 54.138 52.037 -0.003 0.000 0.627 62 A CB -0.862 18.115 19.000 -0.039 0.000 0.818 62 A HN 0.420 nan 8.150 nan 0.000 0.445 63 H N -0.333 118.736 119.070 -0.002 0.000 2.389 63 H HA 0.009 4.566 4.556 0.002 0.000 0.299 63 H C 2.141 177.541 175.328 0.120 0.000 1.081 63 H CA 1.626 57.748 56.048 0.122 0.000 1.345 63 H CB -0.673 29.281 29.762 0.320 0.000 1.393 63 H HN 0.321 nan 8.280 nan 0.000 0.520 64 G N 0.363 109.116 108.800 -0.079 0.000 2.418 64 G HA2 -0.295 3.666 3.960 0.002 0.000 0.217 64 G HA3 -0.295 3.666 3.960 0.002 0.000 0.217 64 G C 1.763 176.625 174.900 -0.063 0.000 1.158 64 G CA 0.732 45.761 45.100 -0.120 0.000 0.771 64 G HN 0.447 nan 8.290 nan 0.000 0.545 65 K N 0.372 120.760 120.400 -0.019 0.000 2.032 65 K HA -0.122 4.200 4.320 0.002 0.000 0.209 65 K C 2.465 179.091 176.600 0.043 0.000 1.048 65 K CA 1.613 57.908 56.287 0.013 0.000 0.927 65 K CB -0.195 32.314 32.500 0.015 0.000 0.712 65 K HN 0.213 nan 8.250 nan 0.000 0.441 66 K N 0.017 120.444 120.400 0.045 0.000 2.103 66 K HA -0.126 4.195 4.320 0.002 0.000 0.207 66 K C 1.913 178.560 176.600 0.079 0.000 1.048 66 K CA 1.398 57.736 56.287 0.085 0.000 0.930 66 K CB 0.056 32.650 32.500 0.156 0.000 0.716 66 K HN 0.007 nan 8.250 nan 0.000 0.444 67 V N 1.016 120.925 119.914 -0.009 0.000 2.270 67 V HA -0.252 3.870 4.120 0.002 0.000 0.245 67 V C 2.147 178.357 176.094 0.194 0.000 1.043 67 V CA 1.431 63.767 62.300 0.061 0.000 1.014 67 V CB -0.404 31.410 31.823 -0.016 0.000 0.645 67 V HN 0.244 nan 8.190 nan 0.000 0.447 68 L N 1.172 122.498 121.223 0.172 0.000 2.021 68 L HA -0.169 4.172 4.340 0.002 0.000 0.215 68 L C 2.520 179.592 176.870 0.336 0.000 1.074 68 L CA 2.428 57.434 54.840 0.276 0.000 0.760 68 L CB -1.434 40.733 42.059 0.180 0.000 0.889 68 L HN 0.379 nan 8.230 nan 0.000 0.433 69 G N -1.551 107.384 108.800 0.224 0.000 2.469 69 G HA2 -0.310 3.652 3.960 0.002 0.000 0.219 69 G HA3 -0.310 3.652 3.960 0.002 0.000 0.219 69 G C 1.570 176.579 174.900 0.181 0.000 1.150 69 G CA 0.945 46.163 45.100 0.196 0.000 0.763 69 G HN 0.581 nan 8.290 nan 0.000 0.561 70 A N -0.533 122.395 122.820 0.179 0.000 2.016 70 A HA 0.322 4.644 4.320 0.002 0.000 0.217 70 A C 2.061 179.772 177.584 0.211 0.000 1.162 70 A CA 0.841 52.954 52.037 0.125 0.000 0.662 70 A CB -0.324 18.761 19.000 0.142 0.000 0.812 70 A HN 0.291 nan 8.150 nan 0.000 0.450 71 F N 0.449 120.495 119.950 0.159 0.000 2.259 71 F HA -0.075 4.454 4.527 0.002 0.000 0.298 71 F C 2.761 178.528 175.800 -0.054 0.000 1.088 71 F CA 1.315 59.378 58.000 0.104 0.000 1.358 71 F CB -0.190 38.861 39.000 0.084 0.000 1.040 71 F HN 0.273 nan 8.300 nan 0.000 0.505 72 S N -0.369 115.484 115.700 0.255 0.000 2.368 72 S HA -0.195 4.276 4.470 0.002 0.000 0.225 72 S C 1.923 176.547 174.600 0.041 0.000 1.030 72 S CA 1.795 60.069 58.200 0.123 0.000 0.999 72 S CB -0.462 62.947 63.200 0.348 0.000 0.844 72 S HN 0.349 nan 8.310 nan 0.000 0.459 73 D N 0.498 120.928 120.400 0.050 0.000 2.219 73 D HA 0.032 4.673 4.640 0.002 0.000 0.205 73 D C 1.975 178.285 176.300 0.016 0.000 0.970 73 D CA 1.106 55.112 54.000 0.010 0.000 0.851 73 D CB -0.728 40.016 40.800 -0.093 0.000 0.943 73 D HN 0.557 nan 8.370 nan 0.000 0.488 74 G N 0.285 109.077 108.800 -0.013 0.000 2.464 74 G HA2 -0.108 3.854 3.960 0.002 0.000 0.217 74 G HA3 -0.108 3.854 3.960 0.002 0.000 0.217 74 G C 1.579 176.484 174.900 0.009 0.000 1.138 74 G CA -0.045 45.087 45.100 0.055 0.000 0.793 74 G HN 0.267 nan 8.290 nan 0.000 0.539 75 L N 0.518 121.696 121.223 -0.074 0.000 2.610 75 L HA 0.200 4.542 4.340 0.002 0.000 0.232 75 L C 2.760 179.569 176.870 -0.103 0.000 1.149 75 L CA 0.396 55.153 54.840 -0.137 0.000 0.872 75 L CB -0.007 41.874 42.059 -0.296 0.000 0.992 75 L HN 0.304 nan 8.230 nan 0.000 0.447 76 A N -1.127 121.650 122.820 -0.071 0.000 1.993 76 A HA 0.015 4.336 4.320 0.002 0.000 0.207 76 A C 1.084 178.524 177.584 -0.239 0.000 1.224 76 A CA 0.251 52.196 52.037 -0.153 0.000 0.749 76 A CB -0.223 18.670 19.000 -0.180 0.000 0.884 76 A HN 0.417 nan 8.150 nan 0.000 0.467 77 H N 0.215 119.238 119.070 -0.079 0.000 2.577 77 H HA 0.407 4.964 4.556 0.002 0.000 0.306 77 H C 1.103 176.397 175.328 -0.057 0.000 1.109 77 H CA -0.300 55.705 56.048 -0.071 0.000 1.063 77 H CB -0.146 29.560 29.762 -0.093 0.000 1.535 77 H HN 0.277 nan 8.280 nan 0.000 0.532 78 L N -0.092 121.137 121.223 0.010 0.000 2.137 78 L HA -0.219 4.123 4.340 0.002 0.000 0.213 78 L C 1.173 178.040 176.870 -0.006 0.000 1.085 78 L CA 1.315 56.147 54.840 -0.012 0.000 0.760 78 L CB 0.005 42.031 42.059 -0.055 0.000 0.893 78 L HN 0.439 nan 8.230 nan 0.000 0.434 79 D N -0.570 119.827 120.400 -0.005 0.000 2.349 79 D HA -0.032 4.610 4.640 0.002 0.000 0.224 79 D C 0.351 176.655 176.300 0.007 0.000 1.029 79 D CA 0.573 54.570 54.000 -0.005 0.000 0.879 79 D CB -0.002 40.789 40.800 -0.014 0.000 0.906 79 D HN 0.203 nan 8.370 nan 0.000 0.528 80 N N 0.175 118.892 118.700 0.028 0.000 2.732 80 N HA 0.069 4.810 4.740 0.002 0.000 0.230 80 N C 0.575 176.095 175.510 0.016 0.000 1.487 80 N CA -0.042 53.018 53.050 0.016 0.000 0.765 80 N CB -0.038 38.464 38.487 0.025 0.000 1.384 80 N HN -0.158 nan 8.380 nan 0.000 0.530 81 L N 0.154 121.391 121.223 0.024 0.000 2.072 81 L HA 0.014 4.356 4.340 0.002 0.000 0.205 81 L C 2.049 178.961 176.870 0.070 0.000 1.079 81 L CA 0.674 55.569 54.840 0.093 0.000 0.752 81 L CB -0.237 41.865 42.059 0.071 0.000 0.906 81 L HN 0.237 nan 8.230 nan 0.000 0.436 82 K N 0.849 121.218 120.400 -0.051 0.000 2.015 82 K HA -0.212 4.110 4.320 0.002 0.000 0.220 82 K C 2.012 178.568 176.600 -0.072 0.000 1.055 82 K CA 1.983 58.184 56.287 -0.145 0.000 0.951 82 K CB -1.129 31.198 32.500 -0.289 0.000 0.725 82 K HN 0.347 nan 8.250 nan 0.000 0.449 83 G N -1.046 107.705 108.800 -0.081 0.000 2.422 83 G HA2 -0.226 3.735 3.960 0.002 0.000 0.218 83 G HA3 -0.226 3.735 3.960 0.002 0.000 0.218 83 G C 1.448 176.260 174.900 -0.147 0.000 1.146 83 G CA 1.465 46.512 45.100 -0.088 0.000 0.769 83 G HN 0.357 nan 8.290 nan 0.000 0.547 84 T N 1.228 115.642 114.554 -0.233 0.000 2.643 84 T HA -0.098 4.253 4.350 0.002 0.000 0.264 84 T C 1.784 176.224 174.700 -0.434 0.000 1.045 84 T CA 1.097 62.919 62.100 -0.463 0.000 1.155 84 T CB -0.385 68.073 68.868 -0.684 0.000 0.863 84 T HN 0.246 nan 8.240 nan 0.000 0.420 85 F N 1.331 121.184 119.950 -0.162 0.000 2.804 85 F HA 0.430 4.959 4.527 0.003 0.000 0.303 85 F C 2.181 177.934 175.800 -0.079 0.000 1.154 85 F CA -0.325 57.591 58.000 -0.140 0.000 1.401 85 F CB -0.767 38.118 39.000 -0.191 0.000 1.106 85 F HN 0.121 nan 8.300 nan 0.000 0.568 86 A N 0.618 123.480 122.820 0.069 0.000 1.873 86 A HA -0.267 4.055 4.320 0.002 0.000 0.218 86 A C 2.378 180.007 177.584 0.075 0.000 1.193 86 A CA 2.691 54.776 52.037 0.079 0.000 0.629 86 A CB -1.313 17.711 19.000 0.041 0.000 0.826 86 A HN 0.402 nan 8.150 nan 0.000 0.447 87 T N -1.023 113.552 114.554 0.035 0.000 2.708 87 T HA -0.097 4.254 4.350 0.002 0.000 0.266 87 T C 1.644 176.392 174.700 0.080 0.000 1.037 87 T CA 1.404 63.528 62.100 0.040 0.000 1.146 87 T CB -0.388 68.483 68.868 0.005 0.000 0.865 87 T HN 0.122 nan 8.240 nan 0.000 0.435 88 L N 1.352 122.633 121.223 0.096 0.000 2.201 88 L HA 0.091 4.432 4.340 0.002 0.000 0.212 88 L C 2.827 179.815 176.870 0.197 0.000 1.105 88 L CA 0.959 55.898 54.840 0.164 0.000 0.775 88 L CB -1.417 40.722 42.059 0.134 0.000 0.913 88 L HN 0.337 nan 8.230 nan 0.000 0.440 89 S N -0.503 115.281 115.700 0.140 0.000 2.344 89 S HA -0.218 4.253 4.470 0.002 0.000 0.217 89 S C 1.895 176.586 174.600 0.152 0.000 1.033 89 S CA 1.509 59.819 58.200 0.183 0.000 1.017 89 S CB -0.105 63.218 63.200 0.206 0.000 0.941 89 S HN 0.497 nan 8.310 nan 0.000 0.430 90 E N 0.316 120.574 120.200 0.097 0.000 2.108 90 E HA -0.252 4.099 4.350 0.002 0.000 0.203 90 E C 2.093 178.707 176.600 0.022 0.000 1.022 90 E CA 1.677 58.100 56.400 0.038 0.000 0.823 90 E CB -0.408 29.324 29.700 0.054 0.000 0.744 90 E HN 0.443 nan 8.360 nan 0.000 0.456 91 L N 0.361 121.639 121.223 0.091 0.000 2.012 91 L HA -0.220 4.121 4.340 0.002 0.000 0.210 91 L C 2.034 178.915 176.870 0.017 0.000 1.073 91 L CA 1.966 56.843 54.840 0.062 0.000 0.748 91 L CB -0.250 41.883 42.059 0.125 0.000 0.891 91 L HN 0.133 nan 8.230 nan 0.000 0.431 92 H N -2.650 116.441 119.070 0.034 0.000 2.524 92 H HA -0.088 4.469 4.556 0.002 0.000 0.282 92 H C 2.072 177.425 175.328 0.043 0.000 1.016 92 H CA 1.248 57.364 56.048 0.113 0.000 1.270 92 H CB -0.092 29.858 29.762 0.313 0.000 1.394 92 H HN 0.547 nan 8.280 nan 0.000 0.568 93 C N -0.603 118.607 119.300 -0.151 0.000 2.393 93 C HA 0.040 4.501 4.460 0.002 0.000 0.332 93 C C 2.132 176.968 174.990 -0.257 0.000 1.423 93 C CA 0.205 58.931 59.018 -0.485 0.000 2.097 93 C CB -0.070 26.869 27.740 -1.336 0.000 2.274 93 C HN 0.431 nan 8.230 nan 0.000 0.570 94 D N 1.154 121.419 120.400 -0.225 0.000 2.103 94 D HA -0.053 4.588 4.640 0.002 0.000 0.199 94 D C 2.023 178.147 176.300 -0.293 0.000 0.978 94 D CA 1.369 55.283 54.000 -0.142 0.000 0.829 94 D CB -0.209 40.567 40.800 -0.040 0.000 0.981 94 D HN 0.355 nan 8.370 nan 0.000 0.464 95 K N 0.016 120.239 120.400 -0.295 0.000 2.099 95 K HA 0.208 4.530 4.320 0.002 0.000 0.203 95 K C 2.138 178.420 176.600 -0.530 0.000 1.047 95 K CA 0.334 56.410 56.287 -0.351 0.000 0.963 95 K CB -0.264 32.130 32.500 -0.177 0.000 0.759 95 K HN 0.082 nan 8.250 nan 0.000 0.451 96 L N -0.308 120.689 121.223 -0.378 0.000 2.416 96 L HA 0.094 4.436 4.340 0.002 0.000 0.216 96 L C -0.239 176.619 176.870 -0.019 0.000 1.098 96 L CA 0.083 54.794 54.840 -0.215 0.000 0.840 96 L CB -0.360 41.564 42.059 -0.226 0.000 0.981 96 L HN 0.371 nan 8.230 nan 0.000 0.462 97 H N -0.973 118.142 119.070 0.074 0.000 2.791 97 H HA -0.103 4.455 4.556 0.002 0.000 0.302 97 H C -0.261 175.210 175.328 0.239 0.000 1.198 97 H CA 0.277 56.399 56.048 0.122 0.000 1.145 97 H CB -2.262 27.554 29.762 0.090 0.000 1.385 97 H HN 0.090 nan 8.280 nan 0.000 0.409 98 V N 0.798 120.894 119.914 0.303 0.000 2.498 98 V HA 0.072 4.193 4.120 0.002 0.000 0.279 98 V C 1.188 177.304 176.094 0.035 0.000 1.048 98 V CA -0.679 61.696 62.300 0.125 0.000 0.967 98 V CB 1.953 33.661 31.823 -0.191 0.000 0.988 98 V HN 0.219 nan 8.190 nan 0.000 0.473 99 D N 6.663 127.050 120.400 -0.021 0.000 2.412 99 D HA 0.087 4.729 4.640 0.002 0.000 0.257 99 D C -1.634 174.369 176.300 -0.494 0.000 1.217 99 D CA -1.621 52.282 54.000 -0.163 0.000 0.897 99 D CB 1.800 42.552 40.800 -0.080 0.000 1.132 99 D HN 0.276 nan 8.370 nan 0.000 0.493 100 P HA -0.108 nan 4.420 nan 0.000 0.229 100 P C 0.822 177.708 177.300 -0.689 0.000 1.150 100 P CA 0.590 63.004 63.100 -1.144 0.000 0.765 100 P CB 0.371 31.564 31.700 -0.845 0.000 0.783 101 E N 0.048 120.001 120.200 -0.411 0.000 2.152 101 E HA -0.138 4.214 4.350 0.002 0.000 0.192 101 E C 1.527 178.013 176.600 -0.191 0.000 0.983 101 E CA 1.217 57.483 56.400 -0.224 0.000 0.818 101 E CB -0.920 28.691 29.700 -0.149 0.000 0.758 101 E HN 0.278 nan 8.360 nan 0.000 0.467 102 N N -0.798 117.748 118.700 -0.256 0.000 2.223 102 N HA -0.146 4.595 4.740 0.002 0.000 0.185 102 N C 1.149 176.641 175.510 -0.031 0.000 1.016 102 N CA 0.969 53.934 53.050 -0.140 0.000 0.863 102 N CB -0.168 38.227 38.487 -0.155 0.000 0.983 102 N HN 0.107 nan 8.380 nan 0.000 0.429 103 F N 1.435 121.345 119.950 -0.066 0.000 2.091 103 F HA -0.146 4.383 4.527 0.002 0.000 0.299 103 F C 2.275 178.050 175.800 -0.041 0.000 1.103 103 F CA 1.023 58.984 58.000 -0.065 0.000 1.228 103 F CB -0.955 37.977 39.000 -0.113 0.000 0.984 103 F HN -0.034 nan 8.300 nan 0.000 0.477 104 R N 0.191 120.768 120.500 0.129 0.000 2.119 104 R HA -0.203 4.139 4.340 0.002 0.000 0.246 104 R C 2.295 178.625 176.300 0.050 0.000 1.146 104 R CA 1.610 57.752 56.100 0.071 0.000 0.962 104 R CB -0.803 29.513 30.300 0.027 0.000 0.863 104 R HN 0.312 nan 8.270 nan 0.000 0.442 105 L N 0.198 121.409 121.223 -0.020 0.000 2.012 105 L HA -0.225 4.117 4.340 0.002 0.000 0.210 105 L C 2.408 179.298 176.870 0.034 0.000 1.073 105 L CA 0.822 55.598 54.840 -0.106 0.000 0.748 105 L CB -0.583 41.215 42.059 -0.435 0.000 0.891 105 L HN 0.238 nan 8.230 nan 0.000 0.431 106 L N 0.444 121.716 121.223 0.080 0.000 2.017 106 L HA -0.074 4.268 4.340 0.002 0.000 0.208 106 L C 2.332 179.286 176.870 0.140 0.000 1.073 106 L CA 2.285 57.204 54.840 0.131 0.000 0.745 106 L CB -1.433 40.725 42.059 0.166 0.000 0.894 106 L HN 0.134 nan 8.230 nan 0.000 0.432 107 G N -0.541 108.357 108.800 0.164 0.000 2.421 107 G HA2 -0.325 3.637 3.960 0.002 0.000 0.216 107 G HA3 -0.325 3.637 3.960 0.002 0.000 0.216 107 G C 1.480 176.463 174.900 0.139 0.000 1.171 107 G CA 0.806 46.022 45.100 0.194 0.000 0.775 107 G HN 0.468 nan 8.290 nan 0.000 0.543 108 N N 0.360 119.135 118.700 0.125 0.000 2.069 108 N HA -0.110 4.631 4.740 0.002 0.000 0.191 108 N C 2.327 177.901 175.510 0.107 0.000 1.031 108 N CA 1.137 54.260 53.050 0.121 0.000 0.852 108 N CB -0.678 37.883 38.487 0.124 0.000 1.018 108 N HN 0.157 nan 8.380 nan 0.000 0.423 109 V N 1.435 121.421 119.914 0.121 0.000 2.392 109 V HA -0.188 3.933 4.120 0.002 0.000 0.249 109 V C 2.354 178.463 176.094 0.025 0.000 1.059 109 V CA 1.014 63.372 62.300 0.096 0.000 1.051 109 V CB -0.476 31.427 31.823 0.135 0.000 0.658 109 V HN 0.227 nan 8.190 nan 0.000 0.455 110 L N -0.129 121.103 121.223 0.014 0.000 2.046 110 L HA -0.127 4.214 4.340 0.002 0.000 0.208 110 L C 2.323 179.136 176.870 -0.095 0.000 1.077 110 L CA 1.935 56.735 54.840 -0.066 0.000 0.747 110 L CB -0.407 41.576 42.059 -0.127 0.000 0.896 110 L HN 0.139 nan 8.230 nan 0.000 0.432 111 V N -1.325 118.573 119.914 -0.027 0.000 2.490 111 V HA -0.316 3.806 4.120 0.002 0.000 0.250 111 V C 2.578 178.592 176.094 -0.133 0.000 1.061 111 V CA 1.702 63.982 62.300 -0.034 0.000 1.064 111 V CB -0.771 31.145 31.823 0.155 0.000 0.670 111 V HN 0.645 nan 8.190 nan 0.000 0.461 112 C N -0.823 118.447 119.300 -0.051 0.000 2.476 112 C HA -0.071 4.391 4.460 0.002 0.000 0.278 112 C C 2.752 177.695 174.990 -0.077 0.000 1.274 112 C CA 0.747 59.738 59.018 -0.044 0.000 1.713 112 C CB -0.612 27.132 27.740 0.008 0.000 2.039 112 C HN 0.430 nan 8.230 nan 0.000 0.484 113 V N 1.043 120.905 119.914 -0.086 0.000 2.407 113 V HA -0.215 3.906 4.120 0.002 0.000 0.248 113 V C 2.286 178.359 176.094 -0.036 0.000 1.055 113 V CA 1.773 64.030 62.300 -0.072 0.000 1.049 113 V CB -0.574 31.195 31.823 -0.090 0.000 0.662 113 V HN 0.552 nan 8.190 nan 0.000 0.455 114 L N -0.067 121.037 121.223 -0.198 0.000 2.027 114 L HA -0.095 4.246 4.340 0.002 0.000 0.206 114 L C 2.668 179.405 176.870 -0.221 0.000 1.074 114 L CA 1.548 56.264 54.840 -0.206 0.000 0.745 114 L CB -0.772 40.975 42.059 -0.520 0.000 0.898 114 L HN 0.350 nan 8.230 nan 0.000 0.433 115 A N -0.798 121.637 122.820 -0.642 0.000 2.067 115 A HA -0.262 4.059 4.320 0.002 0.000 0.219 115 A C 2.047 179.606 177.584 -0.042 0.000 1.158 115 A CA 1.607 53.346 52.037 -0.496 0.000 0.661 115 A CB -0.891 17.837 19.000 -0.454 0.000 0.801 115 A HN 0.613 nan 8.150 nan 0.000 0.452 116 H N -2.401 116.612 119.070 -0.095 0.000 2.470 116 H HA -0.030 4.527 4.556 0.002 0.000 0.289 116 H C 2.020 177.300 175.328 -0.079 0.000 1.033 116 H CA 1.380 57.390 56.048 -0.064 0.000 1.331 116 H CB -0.139 29.583 29.762 -0.068 0.000 1.414 116 H HN 0.597 nan 8.280 nan 0.000 0.545 117 H N -0.805 118.325 119.070 0.100 0.000 2.317 117 H HA -0.072 4.485 4.556 0.002 0.000 0.304 117 H C 1.167 176.353 175.328 -0.237 0.000 1.067 117 H CA 1.752 57.745 56.048 -0.090 0.000 1.352 117 H CB 0.078 29.695 29.762 -0.242 0.000 1.398 117 H HN 0.430 nan 8.280 nan 0.000 0.510 118 F N -0.030 119.946 119.950 0.044 0.000 2.698 118 F HA 0.149 4.678 4.527 0.002 0.000 0.295 118 F C 1.957 177.777 175.800 0.034 0.000 1.124 118 F CA 0.359 58.384 58.000 0.042 0.000 1.426 118 F CB 0.123 39.173 39.000 0.083 0.000 1.120 118 F HN 0.273 nan 8.300 nan 0.000 0.583 119 G N 1.503 110.404 108.800 0.169 0.000 2.634 119 G HA2 -0.426 3.536 3.960 0.002 0.000 0.309 119 G HA3 -0.426 3.536 3.960 0.002 0.000 0.309 119 G C 1.212 176.213 174.900 0.168 0.000 1.265 119 G CA 0.696 45.862 45.100 0.110 0.000 0.998 119 G HN 0.285 nan 8.290 nan 0.000 0.551 120 K N 0.192 120.661 120.400 0.115 0.000 2.097 120 K HA -0.263 4.059 4.320 0.002 0.000 0.214 120 K C 2.333 179.015 176.600 0.137 0.000 1.052 120 K CA 2.106 58.458 56.287 0.107 0.000 0.932 120 K CB -0.300 32.245 32.500 0.074 0.000 0.716 120 K HN 0.627 nan 8.250 nan 0.000 0.455 121 E N 0.102 120.410 120.200 0.179 0.000 2.160 121 E HA -0.164 4.187 4.350 0.002 0.000 0.195 121 E C 0.367 177.058 176.600 0.152 0.000 0.991 121 E CA 0.484 56.986 56.400 0.171 0.000 0.810 121 E CB -0.022 29.823 29.700 0.243 0.000 0.742 121 E HN 0.194 nan 8.360 nan 0.000 0.466 122 F N 2.458 122.430 119.950 0.037 0.000 2.669 122 F HA 0.064 4.592 4.527 0.002 0.000 0.353 122 F C 0.404 176.215 175.800 0.018 0.000 1.192 122 F CA -0.315 57.674 58.000 -0.018 0.000 1.317 122 F CB -0.483 38.508 39.000 -0.015 0.000 1.652 122 F HN -0.188 nan 8.300 nan 0.000 0.608 123 T N 1.225 115.721 114.554 -0.097 0.000 2.724 123 T HA 0.065 4.417 4.350 0.002 0.000 0.324 123 T C -1.507 173.076 174.700 -0.196 0.000 1.071 123 T CA -1.064 60.980 62.100 -0.093 0.000 1.061 123 T CB 0.668 69.492 68.868 -0.072 0.000 0.990 123 T HN 0.184 nan 8.240 nan 0.000 0.543 124 P HA 0.003 nan 4.420 nan 0.000 0.215 124 P C -1.429 175.798 177.300 -0.121 0.000 1.157 124 P CA 1.287 64.334 63.100 -0.089 0.000 0.868 124 P CB -1.221 30.460 31.700 -0.032 0.000 0.788 125 P HA -0.066 nan 4.420 nan 0.000 0.221 125 P C 1.563 178.782 177.300 -0.134 0.000 1.150 125 P CA 0.892 63.936 63.100 -0.094 0.000 0.800 125 P CB -0.376 31.285 31.700 -0.065 0.000 0.787 126 V N -0.204 119.583 119.914 -0.210 0.000 2.453 126 V HA -0.226 3.895 4.120 0.002 0.000 0.247 126 V C 2.645 178.533 176.094 -0.343 0.000 1.048 126 V CA 1.626 63.782 62.300 -0.240 0.000 1.049 126 V CB -1.105 30.543 31.823 -0.293 0.000 0.672 126 V HN 0.179 nan 8.190 nan 0.000 0.457 127 Q N -0.111 119.317 119.800 -0.620 0.000 2.124 127 Q HA -0.214 4.127 4.340 0.002 0.000 0.202 127 Q C 2.241 178.200 176.000 -0.068 0.000 0.977 127 Q CA 1.868 57.388 55.803 -0.471 0.000 0.850 127 Q CB -0.177 28.380 28.738 -0.302 0.000 0.901 127 Q HN 0.652 nan 8.270 nan 0.000 0.429 128 A N 0.396 123.174 122.820 -0.070 0.000 1.969 128 A HA -0.038 4.283 4.320 0.002 0.000 0.218 128 A C 2.193 179.778 177.584 0.002 0.000 1.169 128 A CA 1.379 53.412 52.037 -0.007 0.000 0.635 128 A CB -0.623 18.367 19.000 -0.017 0.000 0.810 128 A HN 0.509 nan 8.150 nan 0.000 0.445 129 A N -1.192 121.606 122.820 -0.037 0.000 1.873 129 A HA -0.077 4.244 4.320 0.002 0.000 0.215 129 A C 2.046 179.570 177.584 -0.100 0.000 1.186 129 A CA 1.483 53.463 52.037 -0.096 0.000 0.616 129 A CB -0.867 18.033 19.000 -0.167 0.000 0.823 129 A HN 0.548 nan 8.150 nan 0.000 0.442 130 Y N 0.274 120.586 120.300 0.020 0.000 2.333 130 Y HA -0.205 4.346 4.550 0.002 0.000 0.290 130 Y C 2.784 178.748 175.900 0.107 0.000 1.144 130 Y CA 1.536 59.693 58.100 0.095 0.000 1.228 130 Y CB -0.060 38.510 38.460 0.183 0.000 0.985 130 Y HN 0.309 nan 8.280 nan 0.000 0.542 131 Q N 0.580 120.506 119.800 0.211 0.000 2.084 131 Q HA -0.193 4.148 4.340 0.002 0.000 0.202 131 Q C 2.008 178.073 176.000 0.108 0.000 0.978 131 Q CA 1.487 57.385 55.803 0.159 0.000 0.844 131 Q CB -0.270 28.538 28.738 0.116 0.000 0.898 131 Q HN 0.517 nan 8.270 nan 0.000 0.426 132 K N -0.156 120.280 120.400 0.060 0.000 2.025 132 K HA -0.070 4.251 4.320 0.002 0.000 0.207 132 K C 2.235 178.846 176.600 0.017 0.000 1.049 132 K CA 1.163 57.468 56.287 0.029 0.000 0.933 132 K CB -0.163 32.341 32.500 0.006 0.000 0.714 132 K HN -0.028 nan 8.250 nan 0.000 0.438 133 V N 1.218 121.136 119.914 0.008 0.000 2.287 133 V HA -0.245 3.876 4.120 0.002 0.000 0.248 133 V C 2.276 178.404 176.094 0.057 0.000 1.053 133 V CA 1.591 63.897 62.300 0.011 0.000 1.027 133 V CB -0.337 31.511 31.823 0.042 0.000 0.646 133 V HN 0.122 nan 8.190 nan 0.000 0.447 134 V N -0.124 119.909 119.914 0.197 0.000 2.407 134 V HA -0.253 3.869 4.120 0.002 0.000 0.248 134 V C 2.599 178.731 176.094 0.064 0.000 1.055 134 V CA 2.075 64.523 62.300 0.247 0.000 1.049 134 V CB -0.747 31.264 31.823 0.312 0.000 0.662 134 V HN 0.579 nan 8.190 nan 0.000 0.455 135 A N -0.082 122.763 122.820 0.043 0.000 1.929 135 A HA -0.010 4.312 4.320 0.002 0.000 0.216 135 A C 2.386 179.938 177.584 -0.053 0.000 1.176 135 A CA 1.639 53.679 52.037 0.005 0.000 0.628 135 A CB -1.065 17.948 19.000 0.021 0.000 0.816 135 A HN 0.524 nan 8.150 nan 0.000 0.444 136 G N -0.403 108.355 108.800 -0.070 0.000 2.418 136 G HA2 -0.112 3.850 3.960 0.002 0.000 0.217 136 G HA3 -0.112 3.850 3.960 0.002 0.000 0.217 136 G C 1.510 176.277 174.900 -0.222 0.000 1.158 136 G CA 1.259 46.294 45.100 -0.108 0.000 0.771 136 G HN 0.291 nan 8.290 nan 0.000 0.545 137 V N 1.609 121.318 119.914 -0.342 0.000 2.261 137 V HA -0.146 3.975 4.120 0.002 0.000 0.246 137 V C 3.359 179.125 176.094 -0.547 0.000 1.047 137 V CA 2.133 64.026 62.300 -0.679 0.000 1.015 137 V CB -1.014 30.253 31.823 -0.927 0.000 0.642 137 V HN 0.475 nan 8.190 nan 0.000 0.446 138 A N 0.313 122.952 122.820 -0.303 0.000 1.892 138 A HA -0.307 4.015 4.320 0.002 0.000 0.218 138 A C 2.036 179.566 177.584 -0.089 0.000 1.188 138 A CA 2.469 54.419 52.037 -0.145 0.000 0.631 138 A CB -0.956 18.052 19.000 0.014 0.000 0.822 138 A HN 0.734 nan 8.150 nan 0.000 0.447 139 N N 0.147 118.795 118.700 -0.087 0.000 2.084 139 N HA -0.129 4.612 4.740 0.002 0.000 0.190 139 N C 2.033 177.522 175.510 -0.036 0.000 1.030 139 N CA 1.091 54.122 53.050 -0.031 0.000 0.849 139 N CB -0.318 38.156 38.487 -0.021 0.000 1.012 139 N HN 0.501 nan 8.380 nan 0.000 0.423 140 A N 1.478 124.213 122.820 -0.142 0.000 1.986 140 A HA -0.115 4.207 4.320 0.002 0.000 0.220 140 A C 2.111 179.648 177.584 -0.078 0.000 1.171 140 A CA 1.210 53.171 52.037 -0.126 0.000 0.640 140 A CB -0.626 18.256 19.000 -0.197 0.000 0.811 140 A HN 0.214 nan 8.150 nan 0.000 0.451 141 L N -1.526 119.567 121.223 -0.217 0.000 2.418 141 L HA 0.024 4.365 4.340 0.002 0.000 0.218 141 L C 2.718 179.705 176.870 0.194 0.000 1.125 141 L CA 0.588 55.328 54.840 -0.166 0.000 0.835 141 L CB -0.168 41.451 42.059 -0.733 0.000 0.953 141 L HN 0.419 nan 8.230 nan 0.000 0.454 142 A N -1.581 121.348 122.820 0.181 0.000 2.081 142 A HA -0.151 4.170 4.320 0.002 0.000 0.214 142 A C 2.114 179.849 177.584 0.252 0.000 1.158 142 A CA 0.412 52.533 52.037 0.140 0.000 0.724 142 A CB -0.646 18.355 19.000 0.002 0.000 0.826 142 A HN 0.392 nan 8.150 nan 0.000 0.463 143 H N 0.355 119.507 119.070 0.136 0.000 2.357 143 H HA -0.099 4.459 4.556 0.002 0.000 0.296 143 H C 0.683 176.117 175.328 0.176 0.000 1.108 143 H CA 1.643 57.764 56.048 0.122 0.000 1.273 143 H CB 0.229 30.038 29.762 0.079 0.000 1.367 143 H HN 0.180 nan 8.280 nan 0.000 0.498 144 K N 0.660 121.230 120.400 0.283 0.000 2.437 144 K HA 0.012 4.333 4.320 0.002 0.000 0.198 144 K C -0.553 176.184 176.600 0.228 0.000 1.024 144 K CA -0.206 56.206 56.287 0.207 0.000 1.148 144 K CB -0.322 32.297 32.500 0.198 0.000 0.860 144 K HN 0.211 nan 8.250 nan 0.000 0.515 145 Y N 1.583 121.927 120.300 0.072 0.000 2.480 145 Y HA 0.003 4.555 4.550 0.003 0.000 0.338 145 Y C 1.170 177.091 175.900 0.035 0.000 1.220 145 Y CA 0.124 58.230 58.100 0.010 0.000 1.430 145 Y CB 0.405 38.864 38.460 -0.001 0.000 1.311 145 Y HN 0.299 nan 8.280 nan 0.000 0.575 146 H N 0.000 119.122 119.070 0.086 0.000 2.539 146 H HA 0.000 4.558 4.556 0.003 0.000 0.296 146 H CA 0.000 56.075 56.048 0.045 0.000 1.023 146 H CB 0.000 29.767 29.762 0.008 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496