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 1av1_1_C DATA FIRST_RESID 43 DATA SEQUENCE MLKLLDNWDS VTSTFSKLRE QLGPVTQEFW DNLEKETEGL RQEMSKDLEE DATA SEQUENCE VKAKVQPYLD DFQKKWQEEM ELYRQKVEPL RAELQEGARQ KLHELQEKLS DATA SEQUENCE PLGEEMRDRA RAHVDALRTH LAPYSDELRQ RLAARLEALK ENGGARLAEY DATA SEQUENCE HAKATEHLST LSEKAKPALE DLRQGLLPVL ESFKVSFLSA LEEYTKKLNT DATA SEQUENCE Q 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 43 M HA 0.000 nan 4.480 nan 0.000 0.227 43 M C 0.000 176.306 176.300 0.011 0.000 1.140 43 M CA 0.000 55.305 55.300 0.009 0.000 0.988 43 M CB 0.000 32.606 32.600 0.010 0.000 1.302 44 L N 2.197 123.426 121.223 0.009 0.000 2.700 44 L HA -0.024 4.315 4.340 -0.002 0.000 0.272 44 L C 1.044 177.922 176.870 0.014 0.000 1.176 44 L CA 0.616 55.463 54.840 0.011 0.000 0.961 44 L CB 0.120 42.183 42.059 0.007 0.000 1.249 44 L HN 0.461 nan 8.230 nan 0.000 0.487 45 K N 4.638 125.050 120.400 0.020 0.000 2.111 45 K HA 0.163 4.482 4.320 -0.002 0.000 0.249 45 K C 0.820 177.437 176.600 0.028 0.000 1.157 45 K CA -0.219 56.085 56.287 0.028 0.000 1.048 45 K CB 0.208 32.730 32.500 0.037 0.000 1.498 45 K HN 0.621 nan 8.250 nan 0.000 0.344 46 L N 3.605 124.839 121.223 0.018 0.000 2.492 46 L HA -0.007 4.332 4.340 -0.002 0.000 0.223 46 L C 1.225 178.099 176.870 0.006 0.000 1.132 46 L CA 0.156 55.002 54.840 0.009 0.000 0.850 46 L CB -0.179 41.879 42.059 -0.002 0.000 0.966 46 L HN 0.556 nan 8.230 nan 0.000 0.454 47 L N 0.150 121.385 121.223 0.020 0.000 2.721 47 L HA -0.143 4.196 4.340 -0.002 0.000 0.241 47 L C 0.616 177.530 176.870 0.072 0.000 1.168 47 L CA 0.368 55.222 54.840 0.023 0.000 0.866 47 L CB -0.693 41.402 42.059 0.060 0.000 0.996 47 L HN 0.241 nan 8.230 nan 0.000 0.451 48 D N -0.545 119.904 120.400 0.081 0.000 2.344 48 D HA -0.071 4.568 4.640 -0.002 0.000 0.242 48 D C 1.679 178.033 176.300 0.091 0.000 1.159 48 D CA 0.137 54.226 54.000 0.148 0.000 0.859 48 D CB -0.244 40.619 40.800 0.104 0.000 0.925 48 D HN 0.106 nan 8.370 nan 0.000 0.510 49 N N -0.146 118.523 118.700 -0.051 0.000 2.405 49 N HA -0.191 4.548 4.740 -0.002 0.000 0.189 49 N C 1.061 176.520 175.510 -0.086 0.000 1.021 49 N CA 0.848 53.823 53.050 -0.125 0.000 0.891 49 N CB -0.004 38.326 38.487 -0.260 0.000 0.955 49 N HN 0.412 nan 8.380 nan 0.000 0.443 50 W N 0.610 121.930 121.300 0.034 0.000 2.408 50 W HA -0.039 4.621 4.660 -0.001 0.000 0.311 50 W C 2.299 178.839 176.519 0.035 0.000 1.190 50 W CA 0.756 58.125 57.345 0.040 0.000 1.321 50 W CB -0.870 28.607 29.460 0.028 0.000 1.143 50 W HN 0.115 nan 8.180 nan 0.000 0.501 51 D N 0.063 120.618 120.400 0.258 0.000 2.170 51 D HA -0.298 4.341 4.640 -0.002 0.000 0.193 51 D C 2.191 178.537 176.300 0.077 0.000 1.004 51 D CA 2.484 56.564 54.000 0.133 0.000 0.860 51 D CB -0.455 40.402 40.800 0.095 0.000 0.931 51 D HN 0.004 nan 8.370 nan 0.000 0.448 52 S N -1.187 114.551 115.700 0.064 0.000 2.356 52 S HA -0.165 4.304 4.470 -0.002 0.000 0.223 52 S C 2.177 176.774 174.600 -0.004 0.000 1.032 52 S CA 2.006 60.214 58.200 0.014 0.000 1.005 52 S CB -0.597 62.613 63.200 0.017 0.000 0.867 52 S HN 0.353 nan 8.310 nan 0.000 0.449 53 V N 0.793 120.779 119.914 0.119 0.000 2.346 53 V HA 0.007 4.126 4.120 -0.002 0.000 0.244 53 V C 2.621 178.842 176.094 0.211 0.000 1.037 53 V CA 1.959 64.426 62.300 0.277 0.000 1.029 53 V CB -2.117 29.972 31.823 0.443 0.000 0.663 53 V HN 0.707 nan 8.190 nan 0.000 0.454 54 T N 1.514 116.184 114.554 0.194 0.000 2.555 54 T HA -0.298 4.051 4.350 -0.002 0.000 0.264 54 T C 2.105 176.837 174.700 0.055 0.000 1.083 54 T CA 2.960 65.148 62.100 0.146 0.000 1.179 54 T CB -1.602 67.349 68.868 0.138 0.000 0.863 54 T HN 0.940 nan 8.240 nan 0.000 0.412 55 S N 1.746 117.454 115.700 0.013 0.000 2.440 55 S HA -0.182 4.287 4.470 -0.002 0.000 0.240 55 S C 2.146 176.694 174.600 -0.087 0.000 1.014 55 S CA 1.799 59.982 58.200 -0.028 0.000 0.980 55 S CB -1.467 61.715 63.200 -0.030 0.000 0.775 55 S HN 0.951 nan 8.310 nan 0.000 0.499 56 T N -0.688 113.756 114.554 -0.183 0.000 2.914 56 T HA 0.243 4.592 4.350 -0.002 0.000 0.240 56 T C 1.443 175.967 174.700 -0.292 0.000 1.025 56 T CA 0.403 62.284 62.100 -0.364 0.000 1.198 56 T CB -0.861 67.541 68.868 -0.776 0.000 0.892 56 T HN 0.284 nan 8.240 nan 0.000 0.417 57 F N 1.884 121.846 119.950 0.020 0.000 2.098 57 F HA 0.202 4.729 4.527 -0.001 0.000 0.294 57 F C 3.304 179.116 175.800 0.019 0.000 1.107 57 F CA 0.814 58.825 58.000 0.018 0.000 1.234 57 F CB -1.268 37.745 39.000 0.022 0.000 1.002 57 F HN 0.227 nan 8.300 nan 0.000 0.472 58 S N 0.085 115.911 115.700 0.209 0.000 2.374 58 S HA -0.288 4.181 4.470 -0.002 0.000 0.227 58 S C 2.255 176.897 174.600 0.071 0.000 1.037 58 S CA 1.841 60.115 58.200 0.123 0.000 1.024 58 S CB -0.424 62.838 63.200 0.103 0.000 0.861 58 S HN 0.386 nan 8.310 nan 0.000 0.456 59 K N 0.100 120.527 120.400 0.045 0.000 2.009 59 K HA -0.145 4.174 4.320 -0.002 0.000 0.210 59 K C 2.153 178.767 176.600 0.023 0.000 1.049 59 K CA 1.720 58.019 56.287 0.021 0.000 0.929 59 K CB -0.477 32.023 32.500 -0.000 0.000 0.714 59 K HN 0.368 nan 8.250 nan 0.000 0.440 60 L N 1.803 123.047 121.223 0.034 0.000 2.081 60 L HA -0.201 4.138 4.340 -0.002 0.000 0.212 60 L C 2.554 179.443 176.870 0.032 0.000 1.080 60 L CA 1.767 56.627 54.840 0.033 0.000 0.754 60 L CB -0.492 41.599 42.059 0.054 0.000 0.893 60 L HN 0.242 nan 8.230 nan 0.000 0.433 61 R N -0.676 119.850 120.500 0.044 0.000 2.052 61 R HA -0.162 4.177 4.340 -0.002 0.000 0.226 61 R C 2.311 178.619 176.300 0.014 0.000 1.145 61 R CA 1.541 57.659 56.100 0.030 0.000 0.952 61 R CB -0.433 29.891 30.300 0.041 0.000 0.847 61 R HN 0.461 nan 8.270 nan 0.000 0.431 62 E N -0.049 120.161 120.200 0.017 0.000 2.110 62 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 62 E C 1.852 178.451 176.600 -0.000 0.000 0.988 62 E CA 1.130 57.533 56.400 0.006 0.000 0.804 62 E CB 0.246 29.951 29.700 0.009 0.000 0.745 62 E HN 0.364 nan 8.360 nan 0.000 0.458 63 Q N -0.342 119.459 119.800 0.002 0.000 2.472 63 Q HA -0.048 4.291 4.340 -0.002 0.000 0.208 63 Q C 1.198 177.192 176.000 -0.010 0.000 0.958 63 Q CA 0.357 56.158 55.803 -0.004 0.000 0.932 63 Q CB 0.339 29.076 28.738 -0.003 0.000 1.007 63 Q HN 0.232 nan 8.270 nan 0.000 0.508 64 L N 0.086 121.304 121.223 -0.010 0.000 2.653 64 L HA 0.238 4.577 4.340 -0.002 0.000 0.231 64 L C 1.587 178.442 176.870 -0.025 0.000 1.153 64 L CA 0.338 55.166 54.840 -0.019 0.000 0.933 64 L CB -0.113 41.937 42.059 -0.015 0.000 1.175 64 L HN 0.048 nan 8.230 nan 0.000 0.473 65 G N 0.439 109.227 108.800 -0.020 0.000 2.471 65 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.219 65 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.219 65 G C -0.649 174.241 174.900 -0.018 0.000 1.125 65 G CA 0.403 45.490 45.100 -0.022 0.000 0.775 65 G HN 0.416 nan 8.290 nan 0.000 0.548 66 P HA -0.062 nan 4.420 nan 0.000 0.234 66 P C 1.890 179.181 177.300 -0.015 0.000 1.162 66 P CA 0.373 63.467 63.100 -0.011 0.000 0.759 66 P CB 0.070 31.758 31.700 -0.020 0.000 0.813 67 V N 0.853 120.748 119.914 -0.033 0.000 2.214 67 V HA -0.238 3.881 4.120 -0.002 0.000 0.245 67 V C 2.541 178.699 176.094 0.107 0.000 1.047 67 V CA 3.132 65.406 62.300 -0.044 0.000 0.998 67 V CB -1.542 30.261 31.823 -0.035 0.000 0.633 67 V HN 0.171 nan 8.190 nan 0.000 0.446 68 T N -0.997 113.623 114.554 0.111 0.000 2.881 68 T HA -0.234 4.115 4.350 -0.002 0.000 0.270 68 T C 1.815 176.646 174.700 0.218 0.000 1.068 68 T CA 2.176 64.389 62.100 0.189 0.000 1.131 68 T CB -0.286 68.543 68.868 -0.064 0.000 0.871 68 T HN 0.748 nan 8.240 nan 0.000 0.479 69 Q N 0.262 120.137 119.800 0.125 0.000 1.917 69 Q HA -0.131 4.208 4.340 -0.002 0.000 0.205 69 Q C 2.224 178.316 176.000 0.154 0.000 0.988 69 Q CA 1.787 57.657 55.803 0.110 0.000 0.851 69 Q CB -0.228 28.545 28.738 0.058 0.000 0.916 69 Q HN 0.612 nan 8.270 nan 0.000 0.424 70 E N -0.554 119.730 120.200 0.140 0.000 2.153 70 E HA -0.142 4.207 4.350 -0.002 0.000 0.194 70 E C 1.877 178.689 176.600 0.354 0.000 0.988 70 E CA 0.650 57.157 56.400 0.179 0.000 0.811 70 E CB -0.006 29.759 29.700 0.108 0.000 0.746 70 E HN 0.283 nan 8.360 nan 0.000 0.466 71 F N 0.212 120.229 119.950 0.113 0.000 2.090 71 F HA -0.065 4.461 4.527 -0.002 0.000 0.281 71 F C 2.275 178.161 175.800 0.144 0.000 1.157 71 F CA 0.260 58.331 58.000 0.118 0.000 1.130 71 F CB -1.268 37.828 39.000 0.159 0.000 1.034 71 F HN 0.112 nan 8.300 nan 0.000 0.491 72 W N 1.351 122.779 121.300 0.213 0.000 2.290 72 W HA -0.329 4.329 4.660 -0.002 0.000 0.328 72 W C 2.094 178.644 176.519 0.053 0.000 1.272 72 W CA 2.611 60.010 57.345 0.090 0.000 1.262 72 W CB -0.918 28.592 29.460 0.083 0.000 1.151 72 W HN 0.172 nan 8.180 nan 0.000 0.473 73 D N -0.829 119.754 120.400 0.304 0.000 2.263 73 D HA -0.171 4.468 4.640 -0.002 0.000 0.208 73 D C 1.631 177.990 176.300 0.099 0.000 0.971 73 D CA 1.073 55.178 54.000 0.175 0.000 0.867 73 D CB -0.352 40.535 40.800 0.144 0.000 0.929 73 D HN 0.023 nan 8.370 nan 0.000 0.492 74 N N -0.493 118.265 118.700 0.096 0.000 2.250 74 N HA 0.013 4.752 4.740 -0.002 0.000 0.181 74 N C 1.620 177.113 175.510 -0.027 0.000 1.017 74 N CA 0.429 53.505 53.050 0.042 0.000 0.866 74 N CB 0.009 38.534 38.487 0.064 0.000 0.985 74 N HN 0.204 nan 8.380 nan 0.000 0.429 75 L N 0.779 121.955 121.223 -0.078 0.000 1.950 75 L HA -0.075 4.264 4.340 -0.002 0.000 0.210 75 L C 2.250 179.039 176.870 -0.136 0.000 1.079 75 L CA 1.212 55.944 54.840 -0.180 0.000 0.754 75 L CB -0.827 41.026 42.059 -0.343 0.000 0.889 75 L HN 0.186 nan 8.230 nan 0.000 0.433 76 E N 0.967 121.093 120.200 -0.124 0.000 2.233 76 E HA -0.307 4.042 4.350 -0.002 0.000 0.199 76 E C 2.108 178.692 176.600 -0.027 0.000 1.004 76 E CA 1.643 58.005 56.400 -0.063 0.000 0.819 76 E CB 0.026 29.734 29.700 0.014 0.000 0.738 76 E HN 0.340 nan 8.360 nan 0.000 0.478 77 K N 0.078 120.470 120.400 -0.013 0.000 2.103 77 K HA -0.118 4.201 4.320 -0.002 0.000 0.204 77 K C 1.912 178.500 176.600 -0.019 0.000 1.052 77 K CA 1.291 57.577 56.287 -0.003 0.000 0.945 77 K CB 0.148 32.655 32.500 0.012 0.000 0.722 77 K HN 0.119 nan 8.250 nan 0.000 0.443 78 E N -0.619 119.558 120.200 -0.038 0.000 2.127 78 E HA -0.048 4.301 4.350 -0.002 0.000 0.191 78 E C 1.864 178.432 176.600 -0.053 0.000 0.964 78 E CA 0.910 57.283 56.400 -0.044 0.000 0.832 78 E CB 0.136 29.803 29.700 -0.055 0.000 0.790 78 E HN 0.263 nan 8.360 nan 0.000 0.465 79 T N 1.652 116.162 114.554 -0.073 0.000 2.502 79 T HA -0.241 4.108 4.350 -0.002 0.000 0.258 79 T C 1.827 176.495 174.700 -0.052 0.000 1.146 79 T CA 1.638 63.691 62.100 -0.078 0.000 1.208 79 T CB -0.410 68.392 68.868 -0.109 0.000 0.864 79 T HN 0.181 nan 8.240 nan 0.000 0.402 80 E N 0.306 120.481 120.200 -0.043 0.000 2.204 80 E HA -0.067 4.282 4.350 -0.002 0.000 0.195 80 E C 2.330 178.919 176.600 -0.019 0.000 0.990 80 E CA 0.714 57.099 56.400 -0.025 0.000 0.821 80 E CB -0.409 29.283 29.700 -0.014 0.000 0.750 80 E HN 0.541 nan 8.360 nan 0.000 0.477 81 G N 0.346 109.134 108.800 -0.021 0.000 2.443 81 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.219 81 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.219 81 G C 1.390 176.279 174.900 -0.017 0.000 1.131 81 G CA 0.358 45.449 45.100 -0.015 0.000 0.775 81 G HN 0.185 nan 8.290 nan 0.000 0.547 82 L N -0.787 120.422 121.223 -0.024 0.000 2.515 82 L HA 0.256 4.595 4.340 -0.002 0.000 0.223 82 L C 2.640 179.497 176.870 -0.021 0.000 1.079 82 L CA 0.043 54.869 54.840 -0.023 0.000 0.857 82 L CB -0.096 41.946 42.059 -0.029 0.000 1.050 82 L HN 0.148 nan 8.230 nan 0.000 0.476 83 R N 0.685 121.172 120.500 -0.023 0.000 2.148 83 R HA -0.192 4.147 4.340 -0.002 0.000 0.227 83 R C 2.134 178.425 176.300 -0.014 0.000 1.103 83 R CA 1.385 57.472 56.100 -0.020 0.000 0.983 83 R CB 0.026 30.313 30.300 -0.022 0.000 0.874 83 R HN 0.384 nan 8.270 nan 0.000 0.451 84 Q N 0.180 119.973 119.800 -0.012 0.000 2.163 84 Q HA -0.146 4.193 4.340 -0.002 0.000 0.198 84 Q C 1.642 177.638 176.000 -0.007 0.000 0.954 84 Q CA 1.274 57.072 55.803 -0.007 0.000 0.851 84 Q CB 0.156 28.891 28.738 -0.005 0.000 0.928 84 Q HN 0.417 nan 8.270 nan 0.000 0.459 85 E N -0.528 119.666 120.200 -0.009 0.000 2.106 85 E HA -0.161 4.188 4.350 -0.002 0.000 0.192 85 E C 1.845 178.440 176.600 -0.009 0.000 0.984 85 E CA 0.952 57.347 56.400 -0.008 0.000 0.806 85 E CB 0.208 29.902 29.700 -0.010 0.000 0.750 85 E HN 0.315 nan 8.360 nan 0.000 0.458 86 M N 0.139 119.732 119.600 -0.011 0.000 2.160 86 M HA -0.090 4.389 4.480 -0.002 0.000 0.264 86 M C 2.544 178.839 176.300 -0.009 0.000 1.073 86 M CA 1.483 56.776 55.300 -0.011 0.000 1.142 86 M CB -1.011 31.581 32.600 -0.014 0.000 1.358 86 M HN 0.124 nan 8.290 nan 0.000 0.422 87 S N -0.430 115.265 115.700 -0.008 0.000 2.419 87 S HA -0.169 4.300 4.470 -0.002 0.000 0.233 87 S C 2.024 176.622 174.600 -0.003 0.000 1.016 87 S CA 1.333 59.530 58.200 -0.006 0.000 0.974 87 S CB -0.394 62.803 63.200 -0.005 0.000 0.786 87 S HN 0.483 nan 8.310 nan 0.000 0.492 88 K N 0.825 121.223 120.400 -0.003 0.000 2.262 88 K HA -0.002 4.317 4.320 -0.002 0.000 0.200 88 K C 1.897 178.496 176.600 -0.002 0.000 1.049 88 K CA 0.902 57.188 56.287 -0.002 0.000 0.979 88 K CB -0.159 32.340 32.500 -0.001 0.000 0.773 88 K HN 0.380 nan 8.250 nan 0.000 0.474 89 D N 0.785 121.183 120.400 -0.004 0.000 2.183 89 D HA -0.139 4.500 4.640 -0.002 0.000 0.203 89 D C 1.938 178.236 176.300 -0.003 0.000 0.969 89 D CA 0.745 54.743 54.000 -0.004 0.000 0.842 89 D CB 0.301 41.097 40.800 -0.006 0.000 0.957 89 D HN 0.202 nan 8.370 nan 0.000 0.484 90 L N 1.089 122.310 121.223 -0.003 0.000 2.109 90 L HA -0.049 4.290 4.340 -0.002 0.000 0.207 90 L C 2.126 178.997 176.870 0.001 0.000 1.086 90 L CA 1.603 56.442 54.840 -0.003 0.000 0.760 90 L CB -0.646 41.411 42.059 -0.005 0.000 0.910 90 L HN -0.201 nan 8.230 nan 0.000 0.437 91 E N 0.746 120.947 120.200 0.001 0.000 2.035 91 E HA -0.300 4.049 4.350 -0.002 0.000 0.204 91 E C 2.027 178.631 176.600 0.007 0.000 1.025 91 E CA 2.316 58.718 56.400 0.004 0.000 0.835 91 E CB -0.350 29.352 29.700 0.004 0.000 0.764 91 E HN 0.689 nan 8.360 nan 0.000 0.457 92 E N -0.488 119.715 120.200 0.006 0.000 2.136 92 E HA -0.255 4.094 4.350 -0.002 0.000 0.202 92 E C 2.168 178.774 176.600 0.010 0.000 1.019 92 E CA 1.646 58.050 56.400 0.008 0.000 0.819 92 E CB -0.246 29.457 29.700 0.005 0.000 0.739 92 E HN 0.156 nan 8.360 nan 0.000 0.458 93 V N 1.482 121.401 119.914 0.008 0.000 2.214 93 V HA -0.288 3.832 4.120 -0.002 0.000 0.245 93 V C 2.262 178.366 176.094 0.017 0.000 1.047 93 V CA 1.916 64.222 62.300 0.010 0.000 0.998 93 V CB -0.514 31.312 31.823 0.005 0.000 0.633 93 V HN 0.181 nan 8.190 nan 0.000 0.446 94 K N -0.244 120.164 120.400 0.013 0.000 2.228 94 K HA -0.225 4.094 4.320 -0.002 0.000 0.205 94 K C 2.144 178.758 176.600 0.023 0.000 1.045 94 K CA 1.497 57.794 56.287 0.016 0.000 0.931 94 K CB -0.329 32.177 32.500 0.010 0.000 0.727 94 K HN 0.526 nan 8.250 nan 0.000 0.458 95 A N 1.083 123.915 122.820 0.021 0.000 1.898 95 A HA -0.095 4.224 4.320 -0.002 0.000 0.214 95 A C 1.634 179.238 177.584 0.033 0.000 1.183 95 A CA 1.074 53.125 52.037 0.023 0.000 0.622 95 A CB -0.072 18.939 19.000 0.017 0.000 0.824 95 A HN 0.154 nan 8.150 nan 0.000 0.444 96 K N -0.415 120.005 120.400 0.032 0.000 2.525 96 K HA 0.131 4.450 4.320 -0.002 0.000 0.192 96 K C 0.776 177.415 176.600 0.066 0.000 1.029 96 K CA 0.627 56.938 56.287 0.040 0.000 1.029 96 K CB 0.187 32.703 32.500 0.026 0.000 0.814 96 K HN 0.381 nan 8.250 nan 0.000 0.503 97 V N -1.159 118.800 119.914 0.075 0.000 3.251 97 V HA -0.094 4.025 4.120 -0.002 0.000 0.239 97 V C 1.803 177.966 176.094 0.115 0.000 1.332 97 V CA 0.166 62.541 62.300 0.126 0.000 1.224 97 V CB 0.202 32.088 31.823 0.106 0.000 1.004 97 V HN 0.079 nan 8.190 nan 0.000 0.464 98 Q N 2.510 122.346 119.800 0.059 0.000 2.007 98 Q HA -0.232 4.107 4.340 -0.002 0.000 0.214 98 Q C -0.197 175.810 176.000 0.012 0.000 1.031 98 Q CA 3.430 59.250 55.803 0.029 0.000 0.886 98 Q CB -1.869 26.882 28.738 0.022 0.000 0.992 98 Q HN 0.451 nan 8.270 nan 0.000 0.415 99 P HA -0.220 nan 4.420 nan 0.000 0.216 99 P C 1.182 178.466 177.300 -0.026 0.000 1.150 99 P CA 1.946 65.055 63.100 0.014 0.000 0.843 99 P CB -0.487 31.239 31.700 0.043 0.000 0.787 100 Y N 2.157 122.477 120.300 0.035 0.000 2.070 100 Y HA -0.202 4.347 4.550 -0.002 0.000 0.279 100 Y C 2.519 178.457 175.900 0.064 0.000 1.134 100 Y CA 1.546 59.671 58.100 0.042 0.000 1.113 100 Y CB -1.459 37.020 38.460 0.031 0.000 0.981 100 Y HN -0.184 nan 8.280 nan 0.000 0.487 101 L N 0.969 121.908 121.223 -0.472 0.000 1.997 101 L HA -0.276 4.063 4.340 -0.002 0.000 0.216 101 L C 2.016 178.742 176.870 -0.240 0.000 1.074 101 L CA 2.695 57.332 54.840 -0.337 0.000 0.763 101 L CB -1.490 40.519 42.059 -0.082 0.000 0.890 101 L HN 0.267 nan 8.230 nan 0.000 0.434 102 D N -0.042 120.273 120.400 -0.143 0.000 2.242 102 D HA -0.329 4.310 4.640 -0.002 0.000 0.190 102 D C 1.873 178.135 176.300 -0.064 0.000 1.012 102 D CA 1.816 55.780 54.000 -0.060 0.000 0.875 102 D CB -0.439 40.333 40.800 -0.047 0.000 0.922 102 D HN 0.709 nan 8.370 nan 0.000 0.448 103 D N -0.556 119.738 120.400 -0.175 0.000 2.204 103 D HA -0.249 4.390 4.640 -0.002 0.000 0.189 103 D C 2.072 178.336 176.300 -0.059 0.000 1.006 103 D CA 1.084 54.998 54.000 -0.143 0.000 0.855 103 D CB -0.850 39.783 40.800 -0.279 0.000 0.946 103 D HN 0.268 nan 8.370 nan 0.000 0.448 104 F N 0.988 120.823 119.950 -0.192 0.000 2.120 104 F HA -0.211 4.315 4.527 -0.002 0.000 0.300 104 F C 2.578 178.384 175.800 0.011 0.000 1.095 104 F CA 1.895 59.848 58.000 -0.078 0.000 1.249 104 F CB -0.437 38.508 39.000 -0.092 0.000 0.995 104 F HN 0.090 nan 8.300 nan 0.000 0.480 105 Q N -0.021 119.934 119.800 0.259 0.000 2.077 105 Q HA -0.312 4.027 4.340 -0.002 0.000 0.206 105 Q C 2.345 178.408 176.000 0.105 0.000 0.989 105 Q CA 2.178 58.125 55.803 0.241 0.000 0.853 105 Q CB -0.395 28.440 28.738 0.162 0.000 0.907 105 Q HN 0.436 nan 8.270 nan 0.000 0.418 106 K N 0.481 120.893 120.400 0.020 0.000 2.209 106 K HA -0.147 4.172 4.320 -0.002 0.000 0.204 106 K C 1.811 178.375 176.600 -0.060 0.000 1.048 106 K CA 0.829 57.105 56.287 -0.019 0.000 0.940 106 K CB 0.227 32.712 32.500 -0.026 0.000 0.729 106 K HN -0.049 nan 8.250 nan 0.000 0.451 107 K N 0.126 120.434 120.400 -0.154 0.000 2.057 107 K HA -0.177 4.142 4.320 -0.002 0.000 0.207 107 K C 1.775 178.267 176.600 -0.180 0.000 1.049 107 K CA 1.049 57.170 56.287 -0.276 0.000 0.931 107 K CB -0.460 31.672 32.500 -0.614 0.000 0.714 107 K HN 0.359 nan 8.250 nan 0.000 0.440 108 W N 2.983 124.069 121.300 -0.357 0.000 2.381 108 W HA -0.122 4.537 4.660 -0.002 0.000 0.301 108 W C 1.802 178.262 176.519 -0.099 0.000 1.205 108 W CA 1.083 58.321 57.345 -0.179 0.000 1.285 108 W CB -0.384 29.062 29.460 -0.023 0.000 1.133 108 W HN 0.116 nan 8.180 nan 0.000 0.521 109 Q N 0.267 120.079 119.800 0.020 0.000 2.197 109 Q HA -0.251 4.088 4.340 -0.002 0.000 0.207 109 Q C 1.978 177.946 176.000 -0.054 0.000 0.984 109 Q CA 2.109 57.858 55.803 -0.090 0.000 0.869 109 Q CB -0.643 28.058 28.738 -0.062 0.000 0.906 109 Q HN 0.585 nan 8.270 nan 0.000 0.426 110 E N 0.391 120.577 120.200 -0.023 0.000 2.015 110 E HA -0.168 4.181 4.350 -0.002 0.000 0.191 110 E C 1.736 178.341 176.600 0.009 0.000 0.991 110 E CA 0.823 57.213 56.400 -0.016 0.000 0.802 110 E CB 0.274 29.956 29.700 -0.029 0.000 0.759 110 E HN 0.219 nan 8.360 nan 0.000 0.447 111 E N 0.410 120.633 120.200 0.039 0.000 2.077 111 E HA -0.217 4.132 4.350 -0.002 0.000 0.193 111 E C 2.010 178.656 176.600 0.077 0.000 0.989 111 E CA 0.896 57.339 56.400 0.070 0.000 0.800 111 E CB -0.432 29.335 29.700 0.112 0.000 0.746 111 E HN 0.275 nan 8.360 nan 0.000 0.452 112 M N 1.696 121.320 119.600 0.040 0.000 2.352 112 M HA -0.225 4.254 4.480 -0.002 0.000 0.260 112 M C 1.870 178.195 176.300 0.042 0.000 1.068 112 M CA 1.734 57.021 55.300 -0.021 0.000 1.082 112 M CB -0.560 31.911 32.600 -0.215 0.000 1.262 112 M HN -0.064 nan 8.290 nan 0.000 0.444 113 E N -0.258 119.944 120.200 0.003 0.000 2.070 113 E HA -0.238 4.111 4.350 -0.002 0.000 0.197 113 E C 2.080 178.708 176.600 0.046 0.000 1.004 113 E CA 1.699 58.108 56.400 0.014 0.000 0.805 113 E CB -0.928 28.766 29.700 -0.009 0.000 0.744 113 E HN 0.511 nan 8.360 nan 0.000 0.451 114 L N 0.440 121.698 121.223 0.058 0.000 2.013 114 L HA -0.240 4.099 4.340 -0.002 0.000 0.212 114 L C 2.399 179.328 176.870 0.100 0.000 1.073 114 L CA 1.837 56.715 54.840 0.065 0.000 0.753 114 L CB -0.852 41.247 42.059 0.066 0.000 0.890 114 L HN 0.174 nan 8.230 nan 0.000 0.432 115 Y N 0.126 120.429 120.300 0.004 0.000 2.163 115 Y HA -0.235 4.314 4.550 -0.002 0.000 0.288 115 Y C 2.806 178.706 175.900 -0.001 0.000 1.136 115 Y CA 1.945 60.050 58.100 0.009 0.000 1.147 115 Y CB -0.279 38.196 38.460 0.024 0.000 0.987 115 Y HN 0.169 nan 8.280 nan 0.000 0.509 116 R N -0.052 120.550 120.500 0.170 0.000 2.261 116 R HA -0.201 4.138 4.340 -0.002 0.000 0.236 116 R C 1.779 178.047 176.300 -0.054 0.000 1.141 116 R CA 1.556 57.682 56.100 0.044 0.000 1.001 116 R CB 0.024 30.362 30.300 0.064 0.000 0.866 116 R HN 0.408 nan 8.270 nan 0.000 0.468 117 Q N 0.103 119.875 119.800 -0.048 0.000 2.159 117 Q HA -0.056 4.283 4.340 -0.002 0.000 0.194 117 Q C 1.814 177.761 176.000 -0.089 0.000 0.968 117 Q CA 1.126 56.896 55.803 -0.055 0.000 0.837 117 Q CB -0.405 28.319 28.738 -0.023 0.000 0.920 117 Q HN 0.036 nan 8.270 nan 0.000 0.485 118 K N 0.815 121.153 120.400 -0.102 0.000 2.113 118 K HA -0.099 4.220 4.320 -0.002 0.000 0.208 118 K C 1.836 178.339 176.600 -0.162 0.000 1.047 118 K CA 1.229 57.449 56.287 -0.111 0.000 0.928 118 K CB -0.356 32.088 32.500 -0.093 0.000 0.716 118 K HN 0.048 nan 8.250 nan 0.000 0.446 119 V N 0.977 120.725 119.914 -0.276 0.000 2.488 119 V HA -0.117 4.002 4.120 -0.002 0.000 0.246 119 V C 2.202 178.197 176.094 -0.164 0.000 1.046 119 V CA 1.429 63.559 62.300 -0.284 0.000 1.053 119 V CB -0.462 31.053 31.823 -0.513 0.000 0.679 119 V HN 0.335 nan 8.190 nan 0.000 0.458 120 E N 0.215 120.335 120.200 -0.134 0.000 2.164 120 E HA -0.254 4.095 4.350 -0.002 0.000 0.206 120 E C 0.173 176.737 176.600 -0.060 0.000 1.032 120 E CA 2.464 58.816 56.400 -0.080 0.000 0.832 120 E CB -1.409 28.255 29.700 -0.061 0.000 0.742 120 E HN 0.509 nan 8.360 nan 0.000 0.460 121 P HA -0.086 nan 4.420 nan 0.000 0.217 121 P C 1.607 178.882 177.300 -0.041 0.000 1.151 121 P CA 0.952 64.025 63.100 -0.044 0.000 0.828 121 P CB -0.178 31.496 31.700 -0.042 0.000 0.788 122 L N -0.893 120.299 121.223 -0.051 0.000 2.191 122 L HA -0.116 4.223 4.340 -0.002 0.000 0.212 122 L C 2.750 179.600 176.870 -0.034 0.000 1.103 122 L CA 1.224 56.038 54.840 -0.042 0.000 0.769 122 L CB -0.940 41.087 42.059 -0.054 0.000 0.908 122 L HN -0.053 nan 8.230 nan 0.000 0.438 123 R N 1.311 121.788 120.500 -0.039 0.000 2.088 123 R HA -0.211 4.128 4.340 -0.002 0.000 0.232 123 R C 2.439 178.727 176.300 -0.019 0.000 1.136 123 R CA 1.868 57.952 56.100 -0.028 0.000 0.926 123 R CB -0.408 29.874 30.300 -0.030 0.000 0.837 123 R HN 0.303 nan 8.270 nan 0.000 0.429 124 A N 1.341 124.149 122.820 -0.020 0.000 1.948 124 A HA -0.268 4.051 4.320 -0.002 0.000 0.220 124 A C 2.084 179.661 177.584 -0.012 0.000 1.177 124 A CA 1.938 53.966 52.037 -0.015 0.000 0.636 124 A CB -0.816 18.174 19.000 -0.017 0.000 0.815 124 A HN 0.737 nan 8.150 nan 0.000 0.449 125 E N -0.145 120.046 120.200 -0.015 0.000 2.160 125 E HA -0.185 4.164 4.350 -0.002 0.000 0.195 125 E C 1.673 178.268 176.600 -0.008 0.000 0.991 125 E CA 1.493 57.885 56.400 -0.013 0.000 0.810 125 E CB -0.178 29.513 29.700 -0.015 0.000 0.742 125 E HN 0.691 nan 8.360 nan 0.000 0.466 126 L N -0.052 121.167 121.223 -0.008 0.000 2.408 126 L HA 0.085 4.424 4.340 -0.002 0.000 0.215 126 L C 2.735 179.605 176.870 0.002 0.000 1.081 126 L CA 0.114 54.952 54.840 -0.002 0.000 0.840 126 L CB -0.314 41.743 42.059 -0.003 0.000 1.002 126 L HN 0.118 nan 8.230 nan 0.000 0.468 127 Q N 1.228 121.028 119.800 -0.001 0.000 1.890 127 Q HA -0.258 4.081 4.340 -0.002 0.000 0.208 127 Q C 2.062 178.067 176.000 0.009 0.000 0.982 127 Q CA 1.985 57.791 55.803 0.004 0.000 0.856 127 Q CB -0.013 28.725 28.738 -0.001 0.000 0.915 127 Q HN 0.424 nan 8.270 nan 0.000 0.427 128 E N -0.876 119.326 120.200 0.003 0.000 2.150 128 E HA -0.126 4.223 4.350 -0.002 0.000 0.193 128 E C 1.795 178.397 176.600 0.003 0.000 0.985 128 E CA 0.854 57.256 56.400 0.003 0.000 0.814 128 E CB -0.326 29.369 29.700 -0.009 0.000 0.752 128 E HN 0.589 nan 8.360 nan 0.000 0.466 129 G N 0.610 109.411 108.800 0.001 0.000 2.469 129 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.220 129 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.220 129 G C 1.508 176.414 174.900 0.010 0.000 1.136 129 G CA 1.007 46.108 45.100 0.002 0.000 0.759 129 G HN 0.413 nan 8.290 nan 0.000 0.562 130 A N 0.560 123.389 122.820 0.016 0.000 1.861 130 A HA 0.202 4.521 4.320 -0.002 0.000 0.212 130 A C 2.335 179.945 177.584 0.043 0.000 1.199 130 A CA 1.211 53.262 52.037 0.024 0.000 0.613 130 A CB -0.365 18.647 19.000 0.020 0.000 0.846 130 A HN 0.274 nan 8.150 nan 0.000 0.446 131 R N -0.314 120.220 120.500 0.056 0.000 2.196 131 R HA -0.255 4.084 4.340 -0.002 0.000 0.259 131 R C 2.439 178.839 176.300 0.166 0.000 1.154 131 R CA 2.071 58.239 56.100 0.114 0.000 0.976 131 R CB -0.456 29.913 30.300 0.116 0.000 0.888 131 R HN 0.575 nan 8.270 nan 0.000 0.453 132 Q N 0.733 120.581 119.800 0.079 0.000 1.975 132 Q HA -0.164 4.175 4.340 -0.002 0.000 0.205 132 Q C 2.028 178.077 176.000 0.081 0.000 0.990 132 Q CA 1.612 57.444 55.803 0.049 0.000 0.845 132 Q CB -0.292 28.444 28.738 -0.004 0.000 0.913 132 Q HN 0.416 nan 8.270 nan 0.000 0.420 133 K N 0.523 120.954 120.400 0.051 0.000 2.218 133 K HA -0.104 4.215 4.320 -0.002 0.000 0.205 133 K C 2.222 178.854 176.600 0.053 0.000 1.046 133 K CA 0.898 57.211 56.287 0.043 0.000 0.933 133 K CB -0.181 32.334 32.500 0.026 0.000 0.728 133 K HN 0.204 nan 8.250 nan 0.000 0.454 134 L N -0.489 120.774 121.223 0.065 0.000 2.095 134 L HA -0.098 4.241 4.340 -0.002 0.000 0.204 134 L C 2.516 179.418 176.870 0.053 0.000 1.080 134 L CA 0.908 55.774 54.840 0.044 0.000 0.759 134 L CB -0.866 41.211 42.059 0.029 0.000 0.914 134 L HN 0.274 nan 8.230 nan 0.000 0.439 135 H N 1.190 120.260 119.070 -0.000 0.000 2.253 135 H HA -0.182 4.373 4.556 -0.002 0.000 0.296 135 H C 2.176 177.504 175.328 -0.000 0.000 1.074 135 H CA 2.266 58.314 56.048 -0.000 0.000 1.263 135 H CB 0.118 29.880 29.762 -0.001 0.000 1.363 135 H HN 0.400 nan 8.280 nan 0.000 0.489 136 E N 0.252 120.546 120.200 0.156 0.000 2.048 136 E HA -0.229 4.120 4.350 -0.002 0.000 0.202 136 E C 2.325 178.955 176.600 0.050 0.000 1.021 136 E CA 1.258 57.706 56.400 0.081 0.000 0.825 136 E CB -0.316 29.414 29.700 0.051 0.000 0.756 136 E HN 0.130 nan 8.360 nan 0.000 0.454 137 L N 1.576 122.823 121.223 0.039 0.000 1.987 137 L HA -0.366 3.973 4.340 -0.002 0.000 0.230 137 L C 2.463 179.339 176.870 0.010 0.000 1.089 137 L CA 2.272 57.124 54.840 0.020 0.000 0.802 137 L CB -0.876 41.191 42.059 0.014 0.000 0.905 137 L HN 0.183 nan 8.230 nan 0.000 0.441 138 Q N -1.160 118.639 119.800 -0.002 0.000 2.133 138 Q HA -0.288 4.051 4.340 -0.002 0.000 0.208 138 Q C 2.281 178.279 176.000 -0.003 0.000 0.991 138 Q CA 2.240 58.034 55.803 -0.015 0.000 0.867 138 Q CB -0.272 28.438 28.738 -0.048 0.000 0.911 138 Q HN 0.661 nan 8.270 nan 0.000 0.417 139 E N 0.255 120.462 120.200 0.012 0.000 2.150 139 E HA -0.176 4.173 4.350 -0.002 0.000 0.193 139 E C 1.323 177.933 176.600 0.015 0.000 0.985 139 E CA 0.784 57.195 56.400 0.019 0.000 0.814 139 E CB 0.095 29.817 29.700 0.037 0.000 0.752 139 E HN 0.152 nan 8.360 nan 0.000 0.466 140 K N 0.369 120.779 120.400 0.015 0.000 2.505 140 K HA 0.073 4.392 4.320 -0.002 0.000 0.192 140 K C 1.353 177.958 176.600 0.008 0.000 1.025 140 K CA -0.049 56.246 56.287 0.012 0.000 1.086 140 K CB 0.236 32.744 32.500 0.013 0.000 0.840 140 K HN 0.151 nan 8.250 nan 0.000 0.514 141 L N 0.189 121.416 121.223 0.006 0.000 2.693 141 L HA 0.067 4.406 4.340 -0.002 0.000 0.235 141 L C 1.640 178.512 176.870 0.002 0.000 1.127 141 L CA 0.081 54.923 54.840 0.003 0.000 0.914 141 L CB 0.442 42.501 42.059 -0.001 0.000 1.193 141 L HN 0.149 nan 8.230 nan 0.000 0.502 142 S N -0.226 115.476 115.700 0.003 0.000 2.481 142 S HA 0.032 4.501 4.470 -0.002 0.000 0.231 142 S C -0.298 174.305 174.600 0.004 0.000 0.996 142 S CA 0.061 58.263 58.200 0.003 0.000 0.942 142 S CB -1.048 62.154 63.200 0.004 0.000 0.768 142 S HN 0.262 nan 8.310 nan 0.000 0.520 143 P HA -0.028 nan 4.420 nan 0.000 0.218 143 P C 1.160 178.463 177.300 0.005 0.000 1.149 143 P CA 0.706 63.809 63.100 0.005 0.000 0.817 143 P CB -0.193 31.510 31.700 0.005 0.000 0.785 144 L N -0.202 121.024 121.223 0.005 0.000 2.265 144 L HA -0.040 4.299 4.340 -0.002 0.000 0.215 144 L C 2.668 179.541 176.870 0.006 0.000 1.117 144 L CA 1.547 56.391 54.840 0.006 0.000 0.782 144 L CB -2.315 39.747 42.059 0.004 0.000 0.914 144 L HN 0.028 nan 8.230 nan 0.000 0.441 145 G N -0.564 108.239 108.800 0.005 0.000 2.637 145 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.215 145 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.215 145 G C 1.451 176.354 174.900 0.005 0.000 1.289 145 G CA 0.632 45.735 45.100 0.004 0.000 0.816 145 G HN 0.431 nan 8.290 nan 0.000 0.580 146 E N 0.198 120.401 120.200 0.004 0.000 2.219 146 E HA -0.164 4.185 4.350 -0.002 0.000 0.198 146 E C 2.180 178.784 176.600 0.007 0.000 0.998 146 E CA 1.269 57.671 56.400 0.004 0.000 0.818 146 E CB -0.066 29.636 29.700 0.003 0.000 0.741 146 E HN 0.650 nan 8.360 nan 0.000 0.477 147 E N 0.192 120.397 120.200 0.008 0.000 2.004 147 E HA -0.176 4.173 4.350 -0.002 0.000 0.194 147 E C 2.080 178.690 176.600 0.016 0.000 0.981 147 E CA 0.976 57.383 56.400 0.011 0.000 0.842 147 E CB -0.195 29.511 29.700 0.010 0.000 0.796 147 E HN 0.209 nan 8.360 nan 0.000 0.477 148 M N 0.918 120.527 119.600 0.015 0.000 2.352 148 M HA -0.346 4.133 4.480 -0.002 0.000 0.260 148 M C 2.453 178.767 176.300 0.022 0.000 1.068 148 M CA 2.061 57.372 55.300 0.019 0.000 1.082 148 M CB -0.262 32.346 32.600 0.014 0.000 1.262 148 M HN -0.000 nan 8.290 nan 0.000 0.444 149 R N 0.001 120.510 120.500 0.016 0.000 2.148 149 R HA -0.244 4.095 4.340 -0.002 0.000 0.230 149 R C 1.712 178.020 176.300 0.013 0.000 1.120 149 R CA 2.858 58.966 56.100 0.014 0.000 0.902 149 R CB -0.757 29.548 30.300 0.008 0.000 0.839 149 R HN 0.528 nan 8.270 nan 0.000 0.431 150 D N -1.056 119.348 120.400 0.008 0.000 2.228 150 D HA -0.195 4.444 4.640 -0.002 0.000 0.203 150 D C 2.010 178.313 176.300 0.004 0.000 0.988 150 D CA 1.446 55.446 54.000 0.001 0.000 0.864 150 D CB 0.035 40.835 40.800 -0.001 0.000 0.928 150 D HN 0.231 nan 8.370 nan 0.000 0.469 151 R N 0.133 120.646 120.500 0.022 0.000 2.057 151 R HA -0.002 4.337 4.340 -0.002 0.000 0.229 151 R C 2.075 178.422 176.300 0.078 0.000 1.136 151 R CA 1.400 57.526 56.100 0.044 0.000 0.952 151 R CB -0.249 30.083 30.300 0.054 0.000 0.848 151 R HN 0.107 nan 8.270 nan 0.000 0.430 152 A N 1.520 124.389 122.820 0.082 0.000 1.845 152 A HA -0.209 4.110 4.320 -0.002 0.000 0.215 152 A C 2.045 179.672 177.584 0.072 0.000 1.195 152 A CA 1.631 53.736 52.037 0.115 0.000 0.616 152 A CB -0.860 18.183 19.000 0.071 0.000 0.832 152 A HN 0.558 nan 8.150 nan 0.000 0.443 153 R N -0.550 119.966 120.500 0.026 0.000 2.316 153 R HA -0.389 3.950 4.340 -0.002 0.000 0.218 153 R C 2.080 178.365 176.300 -0.025 0.000 1.089 153 R CA 3.098 59.197 56.100 -0.002 0.000 0.737 153 R CB -1.244 29.047 30.300 -0.016 0.000 0.950 153 R HN 0.539 nan 8.270 nan 0.000 0.354 154 A N 0.059 122.828 122.820 -0.085 0.000 1.848 154 A HA -0.266 4.053 4.320 -0.002 0.000 0.217 154 A C 1.924 179.422 177.584 -0.143 0.000 1.220 154 A CA 2.221 54.159 52.037 -0.166 0.000 0.645 154 A CB -1.428 17.391 19.000 -0.301 0.000 0.842 154 A HN 0.814 nan 8.150 nan 0.000 0.451 155 H N -0.842 118.230 119.070 0.004 0.000 2.394 155 H HA -0.129 4.426 4.556 -0.002 0.000 0.297 155 H C 1.977 177.314 175.328 0.014 0.000 1.113 155 H CA 1.525 57.580 56.048 0.011 0.000 1.277 155 H CB -0.449 29.321 29.762 0.013 0.000 1.370 155 H HN 0.249 nan 8.280 nan 0.000 0.506 156 V N 0.724 120.706 119.914 0.113 0.000 2.233 156 V HA -0.317 3.802 4.120 -0.002 0.000 0.247 156 V C 2.351 178.472 176.094 0.045 0.000 1.050 156 V CA 2.193 64.535 62.300 0.069 0.000 1.010 156 V CB -0.476 31.373 31.823 0.044 0.000 0.637 156 V HN 0.597 nan 8.190 nan 0.000 0.444 157 D N 0.130 120.540 120.400 0.016 0.000 2.158 157 D HA -0.222 4.417 4.640 -0.002 0.000 0.197 157 D C 2.176 178.473 176.300 -0.005 0.000 0.995 157 D CA 1.612 55.610 54.000 -0.004 0.000 0.846 157 D CB 0.076 40.859 40.800 -0.029 0.000 0.941 157 D HN 0.403 nan 8.370 nan 0.000 0.456 158 A N 1.238 124.064 122.820 0.009 0.000 1.929 158 A HA -0.230 4.089 4.320 -0.002 0.000 0.221 158 A C 2.559 180.167 177.584 0.040 0.000 1.211 158 A CA 1.659 53.704 52.037 0.013 0.000 0.657 158 A CB -0.971 18.086 19.000 0.096 0.000 0.827 158 A HN 0.402 nan 8.150 nan 0.000 0.462 159 L N -1.387 119.888 121.223 0.086 0.000 2.093 159 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 159 L C 2.744 179.650 176.870 0.059 0.000 1.085 159 L CA 1.555 56.461 54.840 0.109 0.000 0.755 159 L CB -0.722 41.390 42.059 0.088 0.000 0.904 159 L HN 0.577 nan 8.230 nan 0.000 0.435 160 R N 0.759 121.275 120.500 0.026 0.000 2.140 160 R HA -0.243 4.096 4.340 -0.002 0.000 0.250 160 R C 2.181 178.474 176.300 -0.012 0.000 1.150 160 R CA 2.628 58.732 56.100 0.007 0.000 0.966 160 R CB -0.417 29.879 30.300 -0.006 0.000 0.869 160 R HN 0.513 nan 8.270 nan 0.000 0.445 161 T N -2.552 111.977 114.554 -0.043 0.000 2.937 161 T HA -0.024 4.325 4.350 -0.002 0.000 0.260 161 T C 1.713 176.351 174.700 -0.104 0.000 1.051 161 T CA 0.665 62.709 62.100 -0.094 0.000 1.141 161 T CB -0.328 68.450 68.868 -0.150 0.000 0.879 161 T HN 0.293 nan 8.240 nan 0.000 0.459 162 H N 0.532 119.561 119.070 -0.069 0.000 2.559 162 H HA 0.353 4.908 4.556 -0.002 0.000 0.273 162 H C 1.728 176.964 175.328 -0.154 0.000 1.000 162 H CA 0.209 56.192 56.048 -0.108 0.000 1.195 162 H CB 0.031 29.756 29.762 -0.062 0.000 1.368 162 H HN 0.367 nan 8.280 nan 0.000 0.592 163 L N -1.460 119.775 121.223 0.019 0.000 2.488 163 L HA 0.129 4.468 4.340 -0.002 0.000 0.186 163 L C 2.633 179.497 176.870 -0.011 0.000 1.124 163 L CA 0.777 55.625 54.840 0.013 0.000 0.838 163 L CB -0.616 41.476 42.059 0.056 0.000 1.107 163 L HN 0.107 nan 8.230 nan 0.000 0.494 164 A N 1.409 124.225 122.820 -0.006 0.000 1.971 164 A HA -0.270 4.049 4.320 -0.002 0.000 0.231 164 A C -0.122 177.465 177.584 0.005 0.000 1.546 164 A CA 2.894 54.930 52.037 -0.001 0.000 0.716 164 A CB -2.416 16.574 19.000 -0.018 0.000 0.839 164 A HN 0.372 nan 8.150 nan 0.000 0.513 165 P HA -0.183 nan 4.420 nan 0.000 0.215 165 P C 1.158 178.528 177.300 0.117 0.000 1.157 165 P CA 1.556 64.644 63.100 -0.020 0.000 0.863 165 P CB -0.360 31.259 31.700 -0.135 0.000 0.787 166 Y N 1.136 121.451 120.300 0.025 0.000 2.181 166 Y HA -0.121 4.428 4.550 -0.002 0.000 0.288 166 Y C 2.895 178.803 175.900 0.014 0.000 1.146 166 Y CA 0.438 58.549 58.100 0.019 0.000 1.164 166 Y CB -1.651 36.821 38.460 0.020 0.000 0.982 166 Y HN -0.008 nan 8.280 nan 0.000 0.515 167 S N 0.198 116.007 115.700 0.180 0.000 2.365 167 S HA -0.224 4.245 4.470 -0.002 0.000 0.221 167 S C 1.703 176.352 174.600 0.082 0.000 1.037 167 S CA 1.647 59.907 58.200 0.100 0.000 1.060 167 S CB -0.554 62.687 63.200 0.068 0.000 0.974 167 S HN 0.419 nan 8.310 nan 0.000 0.427 168 D N 0.769 121.214 120.400 0.076 0.000 2.149 168 D HA -0.150 4.489 4.640 -0.002 0.000 0.194 168 D C 1.979 178.319 176.300 0.066 0.000 1.001 168 D CA 1.241 55.276 54.000 0.058 0.000 0.849 168 D CB -0.336 40.493 40.800 0.049 0.000 0.939 168 D HN 0.567 nan 8.370 nan 0.000 0.449 169 E N -0.252 120.011 120.200 0.104 0.000 2.047 169 E HA -0.110 4.239 4.350 -0.002 0.000 0.191 169 E C 2.244 178.872 176.600 0.046 0.000 0.987 169 E CA 0.500 56.955 56.400 0.092 0.000 0.799 169 E CB -0.055 29.740 29.700 0.158 0.000 0.752 169 E HN 0.231 nan 8.360 nan 0.000 0.449 170 L N 0.153 121.400 121.223 0.040 0.000 2.109 170 L HA -0.092 4.247 4.340 -0.002 0.000 0.207 170 L C 2.668 179.546 176.870 0.014 0.000 1.086 170 L CA 0.834 55.681 54.840 0.011 0.000 0.760 170 L CB -0.228 41.833 42.059 0.003 0.000 0.910 170 L HN 0.127 nan 8.230 nan 0.000 0.437 171 R N -0.568 119.947 120.500 0.024 0.000 2.094 171 R HA -0.239 4.100 4.340 -0.002 0.000 0.239 171 R C 2.256 178.565 176.300 0.015 0.000 1.137 171 R CA 1.481 57.592 56.100 0.019 0.000 0.943 171 R CB -0.443 29.871 30.300 0.023 0.000 0.850 171 R HN 0.333 nan 8.270 nan 0.000 0.433 172 Q N 0.505 120.316 119.800 0.018 0.000 2.234 172 Q HA -0.149 4.190 4.340 -0.002 0.000 0.206 172 Q C 1.921 177.927 176.000 0.009 0.000 0.980 172 Q CA 1.532 57.344 55.803 0.015 0.000 0.869 172 Q CB 0.137 28.887 28.738 0.019 0.000 0.912 172 Q HN 0.367 nan 8.270 nan 0.000 0.436 173 R N -0.530 119.974 120.500 0.007 0.000 2.043 173 R HA -0.052 4.287 4.340 -0.002 0.000 0.221 173 R C 2.343 178.642 176.300 -0.002 0.000 1.196 173 R CA 0.618 56.718 56.100 0.000 0.000 0.949 173 R CB -0.696 29.600 30.300 -0.006 0.000 0.838 173 R HN 0.113 nan 8.270 nan 0.000 0.446 174 L N 1.484 122.705 121.223 -0.003 0.000 2.081 174 L HA -0.204 4.135 4.340 -0.002 0.000 0.212 174 L C 2.224 179.093 176.870 -0.002 0.000 1.080 174 L CA 2.019 56.856 54.840 -0.004 0.000 0.754 174 L CB -0.671 41.385 42.059 -0.004 0.000 0.893 174 L HN 0.285 nan 8.230 nan 0.000 0.433 175 A N -0.437 122.383 122.820 0.001 0.000 1.851 175 A HA -0.190 4.129 4.320 -0.002 0.000 0.216 175 A C 2.467 180.051 177.584 0.001 0.000 1.195 175 A CA 2.250 54.288 52.037 0.002 0.000 0.622 175 A CB -1.395 17.608 19.000 0.004 0.000 0.831 175 A HN 0.587 nan 8.150 nan 0.000 0.444 176 A N -0.857 121.964 122.820 0.001 0.000 2.024 176 A HA -0.185 4.134 4.320 -0.002 0.000 0.220 176 A C 2.206 179.790 177.584 -0.001 0.000 1.164 176 A CA 1.568 53.606 52.037 0.000 0.000 0.643 176 A CB -0.528 18.473 19.000 0.001 0.000 0.806 176 A HN 0.546 nan 8.150 nan 0.000 0.451 177 R N -0.594 119.904 120.500 -0.002 0.000 2.091 177 R HA -0.104 4.235 4.340 -0.002 0.000 0.238 177 R C 1.834 178.132 176.300 -0.004 0.000 1.136 177 R CA 1.620 57.718 56.100 -0.004 0.000 0.959 177 R CB -0.419 29.877 30.300 -0.005 0.000 0.856 177 R HN 0.583 nan 8.270 nan 0.000 0.437 178 L N -0.283 120.938 121.223 -0.003 0.000 2.313 178 L HA -0.067 4.272 4.340 -0.002 0.000 0.214 178 L C 2.280 179.148 176.870 -0.003 0.000 1.119 178 L CA 0.827 55.665 54.840 -0.003 0.000 0.809 178 L CB -0.386 41.671 42.059 -0.003 0.000 0.933 178 L HN 0.234 nan 8.230 nan 0.000 0.449 179 E N 1.257 121.456 120.200 -0.002 0.000 2.150 179 E HA -0.186 4.163 4.350 -0.002 0.000 0.193 179 E C 2.194 178.793 176.600 -0.001 0.000 0.985 179 E CA 1.159 57.559 56.400 -0.001 0.000 0.814 179 E CB 0.067 29.767 29.700 -0.000 0.000 0.752 179 E HN 0.399 nan 8.360 nan 0.000 0.466 180 A N 0.362 123.181 122.820 -0.002 0.000 2.067 180 A HA -0.073 4.246 4.320 -0.002 0.000 0.219 180 A C 1.992 179.575 177.584 -0.002 0.000 1.158 180 A CA 0.828 52.864 52.037 -0.002 0.000 0.661 180 A CB -0.396 18.603 19.000 -0.002 0.000 0.801 180 A HN 0.384 nan 8.150 nan 0.000 0.452 181 L N -0.420 120.801 121.223 -0.003 0.000 2.049 181 L HA -0.003 4.336 4.340 -0.002 0.000 0.203 181 L C 2.210 179.077 176.870 -0.004 0.000 1.074 181 L CA 2.026 56.864 54.840 -0.005 0.000 0.749 181 L CB -0.549 41.506 42.059 -0.006 0.000 0.907 181 L HN 0.285 nan 8.230 nan 0.000 0.439 182 K N -0.593 119.805 120.400 -0.003 0.000 1.985 182 K HA -0.227 4.092 4.320 -0.002 0.000 0.210 182 K C 2.087 178.686 176.600 -0.001 0.000 1.047 182 K CA 1.611 57.897 56.287 -0.003 0.000 0.932 182 K CB -0.332 32.167 32.500 -0.002 0.000 0.716 182 K HN 0.344 nan 8.250 nan 0.000 0.439 183 E N 1.235 121.435 120.200 -0.001 0.000 2.097 183 E HA -0.256 4.093 4.350 -0.002 0.000 0.196 183 E C 1.502 178.103 176.600 0.002 0.000 1.000 183 E CA 1.432 57.833 56.400 0.000 0.000 0.804 183 E CB -0.130 29.570 29.700 0.000 0.000 0.740 183 E HN 0.240 nan 8.360 nan 0.000 0.454 184 N N -0.012 118.689 118.700 0.001 0.000 2.354 184 N HA -0.050 4.689 4.740 -0.002 0.000 0.179 184 N C 1.784 177.296 175.510 0.002 0.000 1.021 184 N CA 0.941 53.992 53.050 0.002 0.000 0.887 184 N CB -0.269 38.218 38.487 -0.000 0.000 0.974 184 N HN 0.313 nan 8.380 nan 0.000 0.437 185 G N 0.306 109.106 108.800 -0.000 0.000 2.422 185 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.218 185 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.218 185 G C 1.532 176.436 174.900 0.007 0.000 1.146 185 G CA 1.007 46.107 45.100 -0.001 0.000 0.769 185 G HN 0.382 nan 8.290 nan 0.000 0.547 186 G N 0.963 109.767 108.800 0.008 0.000 2.422 186 G HA2 0.087 4.046 3.960 -0.002 0.000 0.218 186 G HA3 0.087 4.046 3.960 -0.002 0.000 0.218 186 G C 1.986 176.897 174.900 0.020 0.000 1.140 186 G CA 1.456 46.563 45.100 0.012 0.000 0.775 186 G HN 0.615 nan 8.290 nan 0.000 0.545 187 A N 1.057 123.888 122.820 0.017 0.000 1.845 187 A HA -0.013 4.306 4.320 -0.002 0.000 0.215 187 A C 2.492 180.098 177.584 0.037 0.000 1.195 187 A CA 1.964 54.014 52.037 0.023 0.000 0.616 187 A CB -0.379 18.630 19.000 0.016 0.000 0.832 187 A HN 0.260 nan 8.150 nan 0.000 0.443 188 R N -0.451 120.069 120.500 0.033 0.000 2.073 188 R HA -0.014 4.325 4.340 -0.002 0.000 0.234 188 R C 2.152 178.507 176.300 0.091 0.000 1.134 188 R CA 1.339 57.467 56.100 0.046 0.000 0.952 188 R CB -1.016 29.291 30.300 0.012 0.000 0.850 188 R HN 0.590 nan 8.270 nan 0.000 0.433 189 L N -0.092 121.178 121.223 0.078 0.000 2.012 189 L HA -0.229 4.110 4.340 -0.002 0.000 0.210 189 L C 2.108 179.080 176.870 0.169 0.000 1.073 189 L CA 1.830 56.749 54.840 0.133 0.000 0.748 189 L CB -0.452 41.654 42.059 0.080 0.000 0.891 189 L HN 0.324 nan 8.230 nan 0.000 0.431 190 A N -0.707 122.172 122.820 0.098 0.000 1.902 190 A HA -0.296 4.023 4.320 -0.002 0.000 0.217 190 A C 2.181 179.831 177.584 0.111 0.000 1.181 190 A CA 1.919 54.005 52.037 0.082 0.000 0.623 190 A CB -0.616 18.407 19.000 0.038 0.000 0.818 190 A HN 0.611 nan 8.150 nan 0.000 0.443 191 E N -1.999 118.263 120.200 0.104 0.000 2.150 191 E HA -0.197 4.152 4.350 -0.002 0.000 0.193 191 E C 1.699 178.372 176.600 0.121 0.000 0.985 191 E CA 1.129 57.586 56.400 0.093 0.000 0.814 191 E CB -0.227 29.520 29.700 0.078 0.000 0.752 191 E HN 0.730 nan 8.360 nan 0.000 0.466 192 Y N 0.879 121.195 120.300 0.027 0.000 2.138 192 Y HA -0.213 4.336 4.550 -0.002 0.000 0.286 192 Y C 2.402 178.308 175.900 0.010 0.000 1.115 192 Y CA 2.175 60.279 58.100 0.005 0.000 1.105 192 Y CB -0.931 37.532 38.460 0.006 0.000 1.004 192 Y HN 0.176 nan 8.280 nan 0.000 0.494 193 H N 0.638 119.632 119.070 -0.127 0.000 2.325 193 H HA -0.274 4.281 4.556 -0.002 0.000 0.293 193 H C 1.978 177.183 175.328 -0.205 0.000 1.106 193 H CA 2.084 58.009 56.048 -0.206 0.000 1.247 193 H CB -0.564 29.174 29.762 -0.040 0.000 1.359 193 H HN 0.508 nan 8.280 nan 0.000 0.488 194 A N 1.469 124.291 122.820 0.003 0.000 1.873 194 A HA -0.225 4.094 4.320 -0.002 0.000 0.218 194 A C 2.597 180.078 177.584 -0.171 0.000 1.193 194 A CA 2.229 54.251 52.037 -0.025 0.000 0.629 194 A CB -0.558 18.469 19.000 0.046 0.000 0.826 194 A HN 0.546 nan 8.150 nan 0.000 0.447 195 K N -0.542 119.737 120.400 -0.201 0.000 2.097 195 K HA -0.045 4.274 4.320 -0.002 0.000 0.206 195 K C 2.350 178.727 176.600 -0.372 0.000 1.049 195 K CA 1.016 57.164 56.287 -0.232 0.000 0.933 195 K CB -0.346 32.028 32.500 -0.211 0.000 0.717 195 K HN 0.469 nan 8.250 nan 0.000 0.442 196 A N 1.208 123.685 122.820 -0.573 0.000 1.865 196 A HA -0.188 4.131 4.320 -0.002 0.000 0.217 196 A C 2.281 179.675 177.584 -0.316 0.000 1.191 196 A CA 2.234 53.947 52.037 -0.541 0.000 0.623 196 A CB -1.161 17.432 19.000 -0.679 0.000 0.826 196 A HN 0.261 nan 8.150 nan 0.000 0.444 197 T N -0.431 113.887 114.554 -0.395 0.000 2.635 197 T HA -0.221 4.128 4.350 -0.002 0.000 0.267 197 T C 1.863 176.496 174.700 -0.110 0.000 1.040 197 T CA 1.720 63.658 62.100 -0.269 0.000 1.156 197 T CB -0.361 68.309 68.868 -0.330 0.000 0.863 197 T HN 0.710 nan 8.240 nan 0.000 0.430 198 E N -0.071 120.083 120.200 -0.077 0.000 2.097 198 E HA -0.278 4.071 4.350 -0.002 0.000 0.196 198 E C 2.116 178.752 176.600 0.060 0.000 1.000 198 E CA 1.415 57.818 56.400 0.004 0.000 0.804 198 E CB -0.119 29.601 29.700 0.033 0.000 0.740 198 E HN 0.555 nan 8.360 nan 0.000 0.454 199 H N 0.361 119.370 119.070 -0.101 0.000 2.352 199 H HA -0.118 4.437 4.556 -0.002 0.000 0.299 199 H C 2.033 177.322 175.328 -0.065 0.000 1.097 199 H CA 1.669 57.670 56.048 -0.078 0.000 1.311 199 H CB -0.266 29.444 29.762 -0.087 0.000 1.377 199 H HN 0.215 nan 8.280 nan 0.000 0.504 200 L N -0.776 120.473 121.223 0.044 0.000 2.275 200 L HA -0.087 4.252 4.340 -0.002 0.000 0.215 200 L C 1.983 178.842 176.870 -0.019 0.000 1.119 200 L CA 1.197 56.036 54.840 -0.002 0.000 0.790 200 L CB -0.280 41.767 42.059 -0.020 0.000 0.919 200 L HN 0.146 nan 8.230 nan 0.000 0.443 201 S N -0.784 114.903 115.700 -0.021 0.000 2.478 201 S HA -0.075 4.394 4.470 -0.002 0.000 0.222 201 S C 2.084 176.664 174.600 -0.034 0.000 1.008 201 S CA 1.129 59.314 58.200 -0.024 0.000 0.928 201 S CB -0.093 63.095 63.200 -0.020 0.000 0.781 201 S HN 0.604 nan 8.310 nan 0.000 0.518 202 T N 1.652 116.174 114.554 -0.054 0.000 2.951 202 T HA 0.093 4.442 4.350 -0.002 0.000 0.268 202 T C 1.755 176.413 174.700 -0.069 0.000 1.073 202 T CA 0.566 62.620 62.100 -0.075 0.000 1.134 202 T CB -0.744 68.040 68.868 -0.140 0.000 0.884 202 T HN 0.299 nan 8.240 nan 0.000 0.479 203 L N 2.321 123.506 121.223 -0.064 0.000 2.081 203 L HA -0.139 4.200 4.340 -0.002 0.000 0.212 203 L C 3.228 180.077 176.870 -0.035 0.000 1.080 203 L CA 1.640 56.451 54.840 -0.050 0.000 0.754 203 L CB -1.258 40.778 42.059 -0.037 0.000 0.893 203 L HN 0.487 nan 8.230 nan 0.000 0.433 204 S N 1.027 116.709 115.700 -0.030 0.000 2.374 204 S HA -0.252 4.217 4.470 -0.002 0.000 0.227 204 S C 1.751 176.337 174.600 -0.022 0.000 1.037 204 S CA 1.573 59.759 58.200 -0.022 0.000 1.024 204 S CB -0.518 62.671 63.200 -0.019 0.000 0.861 204 S HN 0.704 nan 8.310 nan 0.000 0.456 205 E N 1.301 121.485 120.200 -0.027 0.000 2.299 205 E HA 0.104 4.453 4.350 -0.002 0.000 0.193 205 E C 1.932 178.516 176.600 -0.027 0.000 0.998 205 E CA 0.599 56.983 56.400 -0.025 0.000 0.851 205 E CB -0.159 29.525 29.700 -0.027 0.000 0.795 205 E HN 0.445 nan 8.360 nan 0.000 0.492 206 K N 1.221 121.601 120.400 -0.033 0.000 2.078 206 K HA 0.151 4.470 4.320 -0.002 0.000 0.203 206 K C 2.121 178.705 176.600 -0.025 0.000 1.043 206 K CA 1.141 57.408 56.287 -0.033 0.000 0.960 206 K CB -0.485 31.987 32.500 -0.046 0.000 0.761 206 K HN 0.171 nan 8.250 nan 0.000 0.448 207 A N 2.032 124.838 122.820 -0.024 0.000 1.927 207 A HA -0.258 4.061 4.320 -0.002 0.000 0.220 207 A C 2.200 179.775 177.584 -0.015 0.000 1.185 207 A CA 2.315 54.340 52.037 -0.018 0.000 0.639 207 A CB -0.532 18.458 19.000 -0.017 0.000 0.820 207 A HN 0.440 nan 8.150 nan 0.000 0.451 208 K N -0.443 119.948 120.400 -0.015 0.000 1.987 208 K HA -0.131 4.188 4.320 -0.002 0.000 0.216 208 K C -0.519 176.075 176.600 -0.011 0.000 1.051 208 K CA 1.985 58.264 56.287 -0.012 0.000 0.942 208 K CB -0.783 31.709 32.500 -0.012 0.000 0.722 208 K HN 0.461 nan 8.250 nan 0.000 0.444 209 P HA -0.166 nan 4.420 nan 0.000 0.216 209 P C 0.909 178.203 177.300 -0.010 0.000 1.153 209 P CA 1.840 64.933 63.100 -0.011 0.000 0.848 209 P CB -0.011 31.682 31.700 -0.012 0.000 0.787 210 A N 0.546 123.359 122.820 -0.011 0.000 1.978 210 A HA -0.120 4.199 4.320 -0.002 0.000 0.220 210 A C 2.295 179.874 177.584 -0.008 0.000 1.170 210 A CA 1.213 53.244 52.037 -0.010 0.000 0.636 210 A CB -1.575 17.418 19.000 -0.012 0.000 0.810 210 A HN 0.169 nan 8.150 nan 0.000 0.448 211 L N -0.275 120.943 121.223 -0.008 0.000 2.675 211 L HA -0.024 4.315 4.340 -0.002 0.000 0.238 211 L C 1.578 178.444 176.870 -0.006 0.000 1.155 211 L CA 0.254 55.090 54.840 -0.007 0.000 0.881 211 L CB -0.381 41.674 42.059 -0.007 0.000 1.008 211 L HN 0.339 nan 8.230 nan 0.000 0.443 212 E N -0.219 119.977 120.200 -0.006 0.000 2.340 212 E HA -0.118 4.231 4.350 -0.002 0.000 0.194 212 E C 1.300 177.898 176.600 -0.004 0.000 0.996 212 E CA 0.369 56.767 56.400 -0.005 0.000 0.869 212 E CB 0.205 29.902 29.700 -0.005 0.000 0.835 212 E HN 0.459 nan 8.360 nan 0.000 0.493 213 D N 1.101 121.498 120.400 -0.004 0.000 2.182 213 D HA -0.178 4.461 4.640 -0.002 0.000 0.193 213 D C 1.968 178.266 176.300 -0.002 0.000 0.999 213 D CA 1.464 55.462 54.000 -0.003 0.000 0.850 213 D CB -0.071 40.726 40.800 -0.004 0.000 0.994 213 D HN 0.043 nan 8.370 nan 0.000 0.450 214 L N -0.189 121.033 121.223 -0.003 0.000 2.056 214 L HA -0.063 4.276 4.340 -0.002 0.000 0.207 214 L C 2.791 179.659 176.870 -0.002 0.000 1.078 214 L CA 0.892 55.731 54.840 -0.002 0.000 0.749 214 L CB -0.502 41.555 42.059 -0.002 0.000 0.901 214 L HN 0.108 nan 8.230 nan 0.000 0.433 215 R N 0.122 120.620 120.500 -0.002 0.000 2.117 215 R HA -0.214 4.125 4.340 -0.002 0.000 0.243 215 R C 1.892 178.190 176.300 -0.002 0.000 1.143 215 R CA 1.855 57.953 56.100 -0.002 0.000 0.968 215 R CB -0.048 30.250 30.300 -0.003 0.000 0.863 215 R HN 0.526 nan 8.270 nan 0.000 0.444 216 Q N -1.957 117.842 119.800 -0.002 0.000 2.350 216 Q HA 0.096 4.435 4.340 -0.002 0.000 0.225 216 Q C 1.734 177.733 176.000 -0.001 0.000 0.878 216 Q CA 0.406 56.208 55.803 -0.002 0.000 0.935 216 Q CB 0.716 29.453 28.738 -0.002 0.000 1.099 216 Q HN 0.436 nan 8.270 nan 0.000 0.527 217 G N 1.321 110.120 108.800 -0.001 0.000 2.527 217 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.219 217 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.219 217 G C 1.201 176.101 174.900 0.000 0.000 1.117 217 G CA 0.480 45.580 45.100 -0.000 0.000 0.759 217 G HN 0.221 nan 8.290 nan 0.000 0.556 218 L N -0.666 120.557 121.223 -0.001 0.000 2.612 218 L HA 0.376 4.715 4.340 -0.002 0.000 0.230 218 L C 2.069 178.938 176.870 -0.002 0.000 1.140 218 L CA -0.163 54.677 54.840 -0.001 0.000 0.896 218 L CB -0.043 42.015 42.059 -0.001 0.000 1.065 218 L HN 0.163 nan 8.230 nan 0.000 0.447 219 L N 0.550 121.772 121.223 -0.001 0.000 2.590 219 L HA 0.189 4.528 4.340 -0.002 0.000 0.181 219 L C -0.810 176.059 176.870 -0.001 0.000 1.134 219 L CA 0.385 55.224 54.840 -0.002 0.000 0.850 219 L CB 0.113 42.171 42.059 -0.002 0.000 1.172 219 L HN 0.128 nan 8.230 nan 0.000 0.498 220 P HA 0.067 nan 4.420 nan 0.000 0.235 220 P C 0.419 177.722 177.300 0.004 0.000 1.725 220 P CA 0.315 63.416 63.100 0.002 0.000 0.894 220 P CB 0.281 31.982 31.700 0.002 0.000 1.704 221 V N -0.023 119.893 119.914 0.003 0.000 3.623 221 V HA -0.046 4.073 4.120 -0.002 0.000 0.274 221 V C 1.583 177.683 176.094 0.009 0.000 1.244 221 V CA -0.014 62.289 62.300 0.006 0.000 1.182 221 V CB -1.235 30.591 31.823 0.004 0.000 0.925 221 V HN 0.310 nan 8.190 nan 0.000 0.462 222 L N 1.014 122.242 121.223 0.009 0.000 2.536 222 L HA -0.009 4.330 4.340 -0.002 0.000 0.294 222 L C 0.686 177.571 176.870 0.024 0.000 1.257 222 L CA 0.989 55.837 54.840 0.013 0.000 0.850 222 L CB 0.497 42.562 42.059 0.012 0.000 1.105 222 L HN 0.399 nan 8.230 nan 0.000 0.517 223 E N 0.463 120.686 120.200 0.038 0.000 2.476 223 E HA 0.242 4.591 4.350 -0.002 0.000 0.246 223 E C 0.314 176.958 176.600 0.073 0.000 0.872 223 E CA 0.020 56.454 56.400 0.056 0.000 0.867 223 E CB 1.523 31.266 29.700 0.072 0.000 1.533 223 E HN 0.664 nan 8.360 nan 0.000 0.399 224 S N -0.078 115.669 115.700 0.078 0.000 2.468 224 S HA 0.024 4.493 4.470 -0.002 0.000 0.226 224 S C 0.638 175.307 174.600 0.114 0.000 1.051 224 S CA -0.125 58.114 58.200 0.064 0.000 0.943 224 S CB -0.134 63.074 63.200 0.014 0.000 0.810 224 S HN 0.581 nan 8.310 nan 0.000 0.509 225 F N 3.154 123.093 119.950 -0.018 0.000 2.194 225 F HA -0.174 4.352 4.527 -0.002 0.000 0.197 225 F C -0.652 175.124 175.800 -0.041 0.000 1.020 225 F CA -0.080 57.908 58.000 -0.021 0.000 0.842 225 F CB -1.310 37.682 39.000 -0.012 0.000 0.970 225 F HN 0.235 nan 8.300 nan 0.000 0.788 226 K N 6.239 126.277 120.400 -0.603 0.000 2.262 226 K HA 0.366 4.685 4.320 -0.002 0.000 0.282 226 K C 1.105 177.161 176.600 -0.908 0.000 1.066 226 K CA -0.193 55.744 56.287 -0.584 0.000 0.901 226 K CB 1.759 34.060 32.500 -0.331 0.000 1.089 226 K HN 0.425 nan 8.250 nan 0.000 0.476 227 V N 2.505 121.850 119.914 -0.948 0.000 2.353 227 V HA -0.470 3.649 4.120 -0.002 0.000 0.260 227 V C 1.339 176.935 176.094 -0.831 0.000 1.091 227 V CA 2.722 64.495 62.300 -0.878 0.000 1.088 227 V CB -0.559 30.785 31.823 -0.799 0.000 0.672 227 V HN 1.223 nan 8.190 nan 0.000 0.455 228 S N -1.975 113.281 115.700 -0.740 0.000 4.158 228 S HA -0.336 4.133 4.470 -0.002 0.000 0.428 228 S C 1.160 175.497 174.600 -0.439 0.000 1.865 228 S CA 1.445 59.392 58.200 -0.423 0.000 4.249 228 S CB -1.981 61.151 63.200 -0.114 0.000 0.202 228 S HN 1.150 nan 8.310 nan 0.000 0.454 229 F N 3.668 123.579 119.950 -0.066 0.000 2.111 229 F HA 0.035 4.561 4.527 -0.002 0.000 0.300 229 F C 2.406 178.176 175.800 -0.050 0.000 1.088 229 F CA 1.705 59.674 58.000 -0.051 0.000 1.243 229 F CB -1.325 37.649 39.000 -0.043 0.000 0.996 229 F HN 0.537 nan 8.300 nan 0.000 0.483 230 L N 0.897 121.735 121.223 -0.642 0.000 2.042 230 L HA -0.171 4.168 4.340 -0.002 0.000 0.210 230 L C 2.639 179.396 176.870 -0.187 0.000 1.076 230 L CA 2.200 56.869 54.840 -0.285 0.000 0.749 230 L CB -1.328 40.501 42.059 -0.384 0.000 0.893 230 L HN 0.369 nan 8.230 nan 0.000 0.432 231 S N -0.696 114.848 115.700 -0.260 0.000 2.420 231 S HA -0.228 4.241 4.470 -0.002 0.000 0.237 231 S C 2.106 176.665 174.600 -0.070 0.000 1.023 231 S CA 1.246 59.353 58.200 -0.156 0.000 0.991 231 S CB -0.530 62.563 63.200 -0.179 0.000 0.792 231 S HN 0.725 nan 8.310 nan 0.000 0.488 232 A N 1.510 124.299 122.820 -0.051 0.000 1.898 232 A HA 0.065 4.384 4.320 -0.002 0.000 0.216 232 A C 2.107 179.729 177.584 0.063 0.000 1.181 232 A CA 1.210 53.253 52.037 0.010 0.000 0.620 232 A CB -0.590 18.420 19.000 0.015 0.000 0.819 232 A HN 0.528 nan 8.150 nan 0.000 0.442 233 L N 0.052 121.304 121.223 0.048 0.000 2.093 233 L HA -0.132 4.207 4.340 -0.002 0.000 0.208 233 L C 2.458 179.407 176.870 0.132 0.000 1.085 233 L CA 1.554 56.468 54.840 0.124 0.000 0.755 233 L CB -1.583 40.522 42.059 0.076 0.000 0.904 233 L HN 0.485 nan 8.230 nan 0.000 0.435 234 E N -0.090 120.138 120.200 0.048 0.000 2.070 234 E HA -0.292 4.057 4.350 -0.002 0.000 0.197 234 E C 1.999 178.619 176.600 0.033 0.000 1.004 234 E CA 1.627 58.040 56.400 0.022 0.000 0.805 234 E CB 0.103 29.792 29.700 -0.019 0.000 0.744 234 E HN 0.564 nan 8.360 nan 0.000 0.451 235 E N -0.462 119.767 120.200 0.048 0.000 2.060 235 E HA -0.148 4.201 4.350 -0.002 0.000 0.189 235 E C 1.970 178.606 176.600 0.059 0.000 0.974 235 E CA 0.221 56.645 56.400 0.041 0.000 0.808 235 E CB -0.181 29.541 29.700 0.038 0.000 0.768 235 E HN 0.144 nan 8.360 nan 0.000 0.453 236 Y N 1.929 122.224 120.300 -0.009 0.000 1.911 236 Y HA -0.378 4.171 4.550 -0.002 0.000 0.244 236 Y C 2.583 178.481 175.900 -0.002 0.000 1.139 236 Y CA 2.977 61.075 58.100 -0.003 0.000 1.070 236 Y CB -1.120 37.342 38.460 0.003 0.000 0.919 236 Y HN 0.186 nan 8.280 nan 0.000 0.497 237 T N -1.327 113.128 114.554 -0.164 0.000 2.946 237 T HA -0.204 4.145 4.350 -0.002 0.000 0.271 237 T C 1.845 176.453 174.700 -0.154 0.000 1.104 237 T CA 1.563 63.533 62.100 -0.216 0.000 1.114 237 T CB -0.450 68.421 68.868 0.005 0.000 0.867 237 T HN 0.471 nan 8.240 nan 0.000 0.513 238 K N 1.360 121.700 120.400 -0.100 0.000 2.001 238 K HA -0.076 4.243 4.320 -0.002 0.000 0.208 238 K C 2.410 178.956 176.600 -0.090 0.000 1.048 238 K CA 1.162 57.407 56.287 -0.070 0.000 0.932 238 K CB -0.125 32.352 32.500 -0.039 0.000 0.715 238 K HN 0.285 nan 8.250 nan 0.000 0.437 239 K N 0.777 121.109 120.400 -0.114 0.000 2.152 239 K HA -0.115 4.204 4.320 -0.002 0.000 0.206 239 K C 2.028 178.556 176.600 -0.119 0.000 1.048 239 K CA 1.315 57.540 56.287 -0.104 0.000 0.933 239 K CB -0.207 32.233 32.500 -0.101 0.000 0.721 239 K HN 0.216 nan 8.250 nan 0.000 0.447 240 L N 1.074 122.190 121.223 -0.177 0.000 2.197 240 L HA -0.261 4.078 4.340 -0.002 0.000 0.215 240 L C 1.548 178.364 176.870 -0.090 0.000 1.095 240 L CA 1.135 55.882 54.840 -0.154 0.000 0.764 240 L CB -0.563 41.383 42.059 -0.189 0.000 0.897 240 L HN 0.308 nan 8.230 nan 0.000 0.436 241 N N -1.328 117.326 118.700 -0.076 0.000 2.397 241 N HA -0.025 4.714 4.740 -0.002 0.000 0.190 241 N C 1.801 177.286 175.510 -0.041 0.000 1.099 241 N CA 1.238 54.258 53.050 -0.050 0.000 0.876 241 N CB 0.130 38.592 38.487 -0.041 0.000 1.143 241 N HN 0.341 nan 8.380 nan 0.000 0.468 242 T N -1.715 112.812 114.554 -0.044 0.000 3.163 242 T HA 0.050 4.399 4.350 -0.002 0.000 0.260 242 T C 0.868 175.550 174.700 -0.030 0.000 1.156 242 T CA 0.862 62.942 62.100 -0.034 0.000 1.072 242 T CB 0.671 69.520 68.868 -0.032 0.000 0.937 242 T HN -0.013 nan 8.240 nan 0.000 0.528 243 Q N 0.000 119.779 119.800 -0.035 0.000 2.315 243 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 243 Q CA 0.000 55.786 55.803 -0.029 0.000 1.022 243 Q CB 0.000 28.720 28.738 -0.030 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481