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 1mhp_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFTFS RYTMSWVRQA PGKGLEWVAT DATA SEQUENCE ISGGGHTYYL DSVKGRFTIS RDNSKNTLYL QMNSLRAEDT AVYYcTRGFG DATA SEQUENCE DGGYFDVWGQ GTLVTVSSAS TKGPSVFPLA PSSKSTSGGT AALGcLVKDY DATA SEQUENCE FPEPVTVSWN SGALTSGVHT FPAVLQSSGL YSLSSVVTVP SSSLGTQTYI DATA SEQUENCE cNVNHKPSNT KVDKKVEPK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.622 176.600 0.037 0.000 1.382 1 E CA 0.000 56.414 56.400 0.024 0.000 0.976 1 E CB 0.000 29.705 29.700 0.008 0.000 0.812 2 V N -0.814 119.107 119.914 0.012 0.000 2.863 2 V HA 0.824 4.944 4.120 -0.000 0.000 0.307 2 V C -0.485 175.612 176.094 0.004 0.000 1.061 2 V CA 0.113 62.422 62.300 0.016 0.000 1.024 2 V CB 0.922 32.644 31.823 -0.168 0.000 1.049 2 V HN 0.872 nan 8.190 nan 0.000 0.471 3 Q N 2.924 122.762 119.800 0.063 0.000 2.721 3 Q HA 0.620 4.960 4.340 -0.000 0.000 0.282 3 Q C -2.153 173.903 176.000 0.092 0.000 0.932 3 Q CA -1.032 54.801 55.803 0.049 0.000 0.816 3 Q CB 1.843 30.606 28.738 0.042 0.000 1.506 3 Q HN 0.756 nan 8.270 nan 0.000 0.399 4 L N 1.504 122.757 121.223 0.049 0.000 2.356 4 L HA 0.791 5.131 4.340 -0.000 0.000 0.277 4 L C -0.963 175.922 176.870 0.026 0.000 0.996 4 L CA -1.324 53.533 54.840 0.029 0.000 0.822 4 L CB 2.059 44.112 42.059 -0.009 0.000 1.256 4 L HN 0.577 nan 8.230 nan 0.000 0.413 5 V N 3.698 123.615 119.914 0.005 0.000 2.376 5 V HA 0.384 4.504 4.120 -0.000 0.000 0.287 5 V C -0.099 176.008 176.094 0.023 0.000 1.015 5 V CA -0.175 62.136 62.300 0.019 0.000 0.834 5 V CB 1.616 33.444 31.823 0.007 0.000 1.001 5 V HN 0.826 nan 8.190 nan 0.000 0.428 6 E N 4.565 124.803 120.200 0.064 0.000 2.349 6 E HA 0.740 5.090 4.350 -0.000 0.000 0.262 6 E C -0.365 176.279 176.600 0.074 0.000 1.088 6 E CA -0.359 56.105 56.400 0.107 0.000 0.899 6 E CB 1.593 31.403 29.700 0.184 0.000 1.044 6 E HN 0.888 nan 8.360 nan 0.000 0.420 7 S N -0.916 114.830 115.700 0.077 0.000 2.578 7 S HA 0.625 5.095 4.470 -0.000 0.000 0.272 7 S C 0.280 174.896 174.600 0.026 0.000 1.145 7 S CA -0.432 57.790 58.200 0.037 0.000 0.835 7 S CB 1.515 64.727 63.200 0.020 0.000 1.104 7 S HN 0.896 nan 8.310 nan 0.000 0.458 8 G N -0.122 108.676 108.800 -0.004 0.000 2.229 8 G HA2 0.139 4.098 3.960 -0.000 0.000 0.189 8 G HA3 0.139 4.098 3.960 -0.000 0.000 0.189 8 G C 0.669 175.528 174.900 -0.068 0.000 1.000 8 G CA 0.128 45.209 45.100 -0.033 0.000 0.663 8 G HN 1.570 nan 8.290 nan 0.000 0.493 9 G N -0.320 108.447 108.800 -0.054 0.000 2.684 9 G HA2 0.726 4.686 3.960 -0.000 0.000 0.255 9 G HA3 0.726 4.686 3.960 -0.000 0.000 0.255 9 G C 0.688 175.551 174.900 -0.061 0.000 1.219 9 G CA 1.052 46.111 45.100 -0.068 0.000 0.901 9 G HN 1.783 nan 8.290 nan 0.000 0.548 10 G N -1.744 107.023 108.800 -0.056 0.000 2.352 10 G HA2 0.465 4.425 3.960 -0.000 0.000 0.283 10 G HA3 0.465 4.425 3.960 -0.000 0.000 0.283 10 G C -1.736 173.149 174.900 -0.025 0.000 1.308 10 G CA -0.269 44.806 45.100 -0.043 0.000 0.892 10 G HN 1.409 nan 8.290 nan 0.000 0.504 11 L N 0.823 122.049 121.223 0.004 0.000 2.282 11 L HA 0.844 5.184 4.340 -0.000 0.000 0.288 11 L C 0.217 177.118 176.870 0.051 0.000 1.033 11 L CA -0.768 54.107 54.840 0.058 0.000 0.807 11 L CB 1.420 43.562 42.059 0.139 0.000 1.209 11 L HN 1.367 nan 8.230 nan 0.000 0.423 12 V N 1.798 121.741 119.914 0.049 0.000 3.040 12 V HA 0.628 4.747 4.120 -0.000 0.000 0.312 12 V C -0.483 175.637 176.094 0.044 0.000 1.115 12 V CA -0.892 61.420 62.300 0.021 0.000 0.998 12 V CB 1.618 33.424 31.823 -0.029 0.000 1.042 12 V HN 0.837 nan 8.190 nan 0.000 0.433 13 Q N 1.703 121.518 119.800 0.025 0.000 2.259 13 Q HA 0.421 4.761 4.340 -0.000 0.000 0.249 13 Q C -2.544 173.465 176.000 0.015 0.000 0.914 13 Q CA -1.806 54.013 55.803 0.026 0.000 0.904 13 Q CB 1.200 29.946 28.738 0.012 0.000 1.213 13 Q HN 0.550 nan 8.270 nan 0.000 0.428 14 P HA -0.151 nan 4.420 nan 0.000 0.257 14 P C 0.432 177.736 177.300 0.006 0.000 1.162 14 P CA 1.561 64.674 63.100 0.020 0.000 0.762 14 P CB 0.117 31.831 31.700 0.022 0.000 0.753 15 G N 2.073 110.874 108.800 0.002 0.000 2.175 15 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.244 15 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.244 15 G C 0.626 175.510 174.900 -0.027 0.000 0.982 15 G CA -0.184 44.910 45.100 -0.009 0.000 0.641 15 G HN 0.858 nan 8.290 nan 0.000 0.527 16 G N -0.327 108.453 108.800 -0.034 0.000 2.543 16 G HA2 0.840 4.800 3.960 -0.000 0.000 0.267 16 G HA3 0.840 4.800 3.960 -0.000 0.000 0.267 16 G C 0.319 175.167 174.900 -0.087 0.000 1.406 16 G CA 0.870 45.940 45.100 -0.051 0.000 1.048 16 G HN 1.749 nan 8.290 nan 0.000 0.548 17 S N -2.153 113.484 115.700 -0.104 0.000 2.671 17 S HA 0.796 5.266 4.470 -0.000 0.000 0.277 17 S C -1.347 173.156 174.600 -0.161 0.000 1.165 17 S CA -0.662 57.443 58.200 -0.158 0.000 0.822 17 S CB 2.009 65.117 63.200 -0.154 0.000 1.150 17 S HN 1.475 nan 8.310 nan 0.000 0.479 18 L N -0.307 120.787 121.223 -0.216 0.000 2.940 18 L HA 0.718 5.058 4.340 -0.000 0.000 0.270 18 L C -1.774 174.954 176.870 -0.237 0.000 1.030 18 L CA -0.376 54.345 54.840 -0.199 0.000 0.928 18 L CB 1.995 43.931 42.059 -0.204 0.000 1.506 18 L HN 1.073 nan 8.230 nan 0.000 0.405 19 R N 2.546 122.937 120.500 -0.183 0.000 2.510 19 R HA 0.703 5.043 4.340 -0.000 0.000 0.294 19 R C -1.854 174.377 176.300 -0.115 0.000 1.056 19 R CA -0.621 55.383 56.100 -0.160 0.000 0.918 19 R CB 1.074 31.328 30.300 -0.076 0.000 1.187 19 R HN 0.737 nan 8.270 nan 0.000 0.437 20 L N 3.080 124.177 121.223 -0.210 0.000 2.357 20 L HA 0.533 4.873 4.340 -0.000 0.000 0.273 20 L C 0.104 177.009 176.870 0.057 0.000 1.080 20 L CA -0.722 54.025 54.840 -0.155 0.000 0.803 20 L CB 1.670 43.466 42.059 -0.438 0.000 1.174 20 L HN 0.703 nan 8.230 nan 0.000 0.443 21 S N 0.522 116.300 115.700 0.130 0.000 2.568 21 S HA 0.644 5.114 4.470 -0.000 0.000 0.293 21 S C -0.927 173.736 174.600 0.106 0.000 1.089 21 S CA -0.849 57.365 58.200 0.023 0.000 0.945 21 S CB 2.057 65.220 63.200 -0.062 0.000 1.077 21 S HN 0.727 nan 8.310 nan 0.000 0.485 22 c N 2.040 120.613 118.600 -0.045 0.000 2.505 22 c HA 0.800 5.369 4.570 -0.000 0.000 0.342 22 c C 0.022 173.996 174.090 -0.194 0.000 1.121 22 c CA -0.171 56.120 56.329 -0.062 0.000 1.306 22 c CB -0.286 42.139 42.510 -0.141 0.000 1.897 22 c HN 1.201 nan 8.230 nan 0.000 0.446 23 A N 4.806 127.534 122.820 -0.154 0.000 2.269 23 A HA 0.738 5.058 4.320 -0.000 0.000 0.302 23 A C 0.400 177.873 177.584 -0.185 0.000 1.266 23 A CA 0.237 52.151 52.037 -0.205 0.000 0.894 23 A CB 0.345 19.265 19.000 -0.133 0.000 1.147 23 A HN 1.771 nan 8.150 nan 0.000 0.537 24 A N 2.813 125.433 122.820 -0.334 0.000 2.304 24 A HA 0.820 5.140 4.320 -0.000 0.000 0.301 24 A C 0.331 177.791 177.584 -0.207 0.000 1.132 24 A CA 0.188 52.098 52.037 -0.212 0.000 0.819 24 A CB 0.445 19.199 19.000 -0.411 0.000 1.094 24 A HN 2.059 nan 8.150 nan 0.000 0.492 25 S N -0.314 115.385 115.700 -0.001 0.000 2.543 25 S HA 0.668 5.137 4.470 -0.000 0.000 0.274 25 S C 0.191 174.901 174.600 0.183 0.000 1.149 25 S CA 0.107 58.299 58.200 -0.012 0.000 0.866 25 S CB 1.006 64.198 63.200 -0.014 0.000 1.111 25 S HN 2.612 nan 8.310 nan 0.000 0.457 26 G N 0.422 109.304 108.800 0.137 0.000 2.195 26 G HA2 0.005 3.965 3.960 -0.000 0.000 0.224 26 G HA3 0.005 3.965 3.960 -0.000 0.000 0.224 26 G C -0.272 174.835 174.900 0.344 0.000 0.990 26 G CA 0.430 45.663 45.100 0.221 0.000 0.639 26 G HN 2.009 nan 8.290 nan 0.000 0.514 27 F N -1.571 118.388 119.950 0.015 0.000 2.711 27 F HA 0.737 5.264 4.527 -0.000 0.000 0.313 27 F C -0.061 175.812 175.800 0.121 0.000 1.141 27 F CA -1.129 56.898 58.000 0.045 0.000 0.941 27 F CB 0.449 39.410 39.000 -0.066 0.000 1.349 27 F HN -0.012 nan 8.300 nan 0.000 0.464 28 T N 3.073 117.741 114.554 0.189 0.000 3.474 28 T HA 0.072 4.422 4.350 -0.000 0.000 0.270 28 T C 0.902 175.672 174.700 0.118 0.000 1.079 28 T CA 0.014 62.184 62.100 0.116 0.000 1.110 28 T CB -0.923 68.058 68.868 0.189 0.000 1.087 28 T HN 0.574 nan 8.240 nan 0.000 0.784 29 F N 3.547 123.235 119.950 -0.437 0.000 2.063 29 F HA -0.304 4.222 4.527 -0.000 0.000 0.298 29 F C 2.512 178.327 175.800 0.026 0.000 1.105 29 F CA 2.363 60.128 58.000 -0.391 0.000 1.215 29 F CB -0.729 37.984 39.000 -0.480 0.000 0.972 29 F HN 0.547 nan 8.300 nan 0.000 0.483 30 S N 0.251 115.921 115.700 -0.050 0.000 2.407 30 S HA -0.362 4.108 4.470 -0.000 0.000 0.235 30 S C 2.124 176.656 174.600 -0.115 0.000 1.036 30 S CA 1.523 59.651 58.200 -0.119 0.000 1.013 30 S CB -0.993 62.215 63.200 0.012 0.000 0.820 30 S HN 0.695 nan 8.310 nan 0.000 0.476 31 R N 0.147 120.630 120.500 -0.029 0.000 2.119 31 R HA 0.076 4.416 4.340 -0.000 0.000 0.222 31 R C -0.100 176.102 176.300 -0.163 0.000 1.088 31 R CA 0.342 56.385 56.100 -0.095 0.000 0.984 31 R CB -0.200 30.024 30.300 -0.127 0.000 0.884 31 R HN 0.451 nan 8.270 nan 0.000 0.447 32 Y N 1.030 121.283 120.300 -0.078 0.000 2.326 32 Y HA 0.104 4.654 4.550 -0.000 0.000 0.333 32 Y C 0.514 176.346 175.900 -0.114 0.000 1.240 32 Y CA -0.103 57.964 58.100 -0.054 0.000 1.365 32 Y CB 1.149 39.653 38.460 0.073 0.000 1.289 32 Y HN 0.001 nan 8.280 nan 0.000 0.548 33 T N 2.403 117.006 114.554 0.081 0.000 2.743 33 T HA 0.520 4.870 4.350 -0.000 0.000 0.293 33 T C -0.218 174.528 174.700 0.078 0.000 0.945 33 T CA -1.114 61.016 62.100 0.051 0.000 1.030 33 T CB 0.086 68.982 68.868 0.047 0.000 0.912 33 T HN 0.372 nan 8.240 nan 0.000 0.483 34 M N 2.902 122.528 119.600 0.043 0.000 2.444 34 M HA 0.629 5.109 4.480 -0.000 0.000 0.319 34 M C 0.089 176.411 176.300 0.037 0.000 1.183 34 M CA -0.722 54.591 55.300 0.022 0.000 1.032 34 M CB 1.444 34.049 32.600 0.009 0.000 1.569 34 M HN 0.784 nan 8.290 nan 0.000 0.468 35 S N -0.581 115.073 115.700 -0.077 0.000 2.685 35 S HA 0.723 5.192 4.470 -0.000 0.000 0.282 35 S C -1.933 172.477 174.600 -0.315 0.000 1.159 35 S CA -0.788 57.401 58.200 -0.019 0.000 0.833 35 S CB 1.680 65.016 63.200 0.227 0.000 1.151 35 S HN 0.659 nan 8.310 nan 0.000 0.485 36 W N 0.675 121.971 121.300 -0.007 0.000 2.785 36 W HA 0.734 5.394 4.660 -0.000 0.000 0.333 36 W C -1.098 175.369 176.519 -0.087 0.000 1.062 36 W CA -0.499 56.844 57.345 -0.004 0.000 1.233 36 W CB 1.565 31.088 29.460 0.105 0.000 1.413 36 W HN 0.384 nan 8.180 nan 0.000 0.489 37 V N 3.645 123.671 119.914 0.187 0.000 2.789 37 V HA 0.625 4.745 4.120 -0.000 0.000 0.311 37 V C -0.467 175.759 176.094 0.220 0.000 1.073 37 V CA -1.231 61.129 62.300 0.101 0.000 0.921 37 V CB 2.165 33.916 31.823 -0.120 0.000 1.009 37 V HN 0.600 nan 8.190 nan 0.000 0.426 38 R N 2.910 123.423 120.500 0.021 0.000 2.854 38 R HA 0.846 5.186 4.340 -0.000 0.000 0.271 38 R C -0.968 175.324 176.300 -0.014 0.000 0.996 38 R CA -0.946 54.989 56.100 -0.275 0.000 0.961 38 R CB 1.903 31.690 30.300 -0.855 0.000 1.182 38 R HN 0.595 nan 8.270 nan 0.000 0.479 39 Q N 1.366 121.145 119.800 -0.035 0.000 2.275 39 Q HA 0.548 4.888 4.340 -0.000 0.000 0.266 39 Q C -1.410 174.592 176.000 0.003 0.000 1.002 39 Q CA -0.614 55.238 55.803 0.081 0.000 0.761 39 Q CB 2.132 31.023 28.738 0.255 0.000 1.255 39 Q HN 0.854 nan 8.270 nan 0.000 0.446 40 A N 4.698 127.527 122.820 0.015 0.000 2.332 40 A HA 0.590 4.910 4.320 -0.000 0.000 0.258 40 A C -2.352 175.261 177.584 0.049 0.000 1.087 40 A CA -1.365 50.688 52.037 0.027 0.000 0.802 40 A CB -0.037 18.984 19.000 0.036 0.000 1.042 40 A HN 0.620 nan 8.150 nan 0.000 0.489 41 P HA 0.194 nan 4.420 nan 0.000 0.260 41 P C 0.926 178.265 177.300 0.065 0.000 1.185 41 P CA 2.045 65.187 63.100 0.069 0.000 0.763 41 P CB 0.379 32.134 31.700 0.091 0.000 0.776 42 G N 1.536 110.373 108.800 0.062 0.000 2.166 42 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 42 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.260 42 G C 0.266 175.197 174.900 0.051 0.000 0.986 42 G CA 0.491 45.624 45.100 0.056 0.000 0.683 42 G HN 0.478 nan 8.290 nan 0.000 0.527 43 K N -0.522 119.910 120.400 0.054 0.000 2.312 43 K HA 0.778 5.098 4.320 -0.000 0.000 0.236 43 K C 1.272 177.908 176.600 0.059 0.000 1.079 43 K CA 0.140 56.459 56.287 0.053 0.000 0.900 43 K CB 0.522 33.053 32.500 0.051 0.000 1.297 43 K HN 0.322 nan 8.250 nan 0.000 0.498 44 G N -0.200 108.637 108.800 0.061 0.000 2.531 44 G HA2 0.428 4.388 3.960 -0.000 0.000 0.253 44 G HA3 0.428 4.388 3.960 -0.000 0.000 0.253 44 G C -0.792 174.164 174.900 0.093 0.000 1.439 44 G CA -0.598 44.544 45.100 0.070 0.000 1.056 44 G HN 0.301 nan 8.290 nan 0.000 0.555 45 L N -0.306 120.985 121.223 0.112 0.000 2.322 45 L HA 0.567 4.906 4.340 -0.000 0.000 0.279 45 L C -0.087 176.880 176.870 0.161 0.000 1.036 45 L CA -0.387 54.546 54.840 0.155 0.000 0.807 45 L CB 1.807 43.978 42.059 0.186 0.000 1.226 45 L HN 0.533 nan 8.230 nan 0.000 0.433 46 E N 1.702 121.994 120.200 0.154 0.000 2.263 46 E HA 0.154 4.504 4.350 -0.000 0.000 0.268 46 E C -1.692 175.016 176.600 0.180 0.000 0.884 46 E CA -0.785 55.708 56.400 0.156 0.000 0.766 46 E CB 1.489 31.233 29.700 0.073 0.000 1.196 46 E HN 0.488 nan 8.360 nan 0.000 0.416 47 W N 6.515 127.868 121.300 0.087 0.000 2.368 47 W HA 0.203 4.863 4.660 -0.000 0.000 0.316 47 W C -0.400 176.175 176.519 0.093 0.000 1.375 47 W CA -0.113 57.287 57.345 0.092 0.000 1.261 47 W CB 0.707 30.264 29.460 0.161 0.000 1.298 47 W HN 0.386 nan 8.180 nan 0.000 0.539 48 V N 5.374 124.948 119.914 -0.567 0.000 2.403 48 V HA 0.401 4.521 4.120 -0.000 0.000 0.239 48 V C 1.029 176.559 176.094 -0.940 0.000 1.041 48 V CA 1.220 63.176 62.300 -0.574 0.000 1.051 48 V CB -1.105 30.661 31.823 -0.095 0.000 0.704 48 V HN 0.729 nan 8.190 nan 0.000 0.472 49 A N -1.256 121.143 122.820 -0.702 0.000 2.581 49 A HA 0.773 5.093 4.320 -0.000 0.000 0.290 49 A C -0.795 176.835 177.584 0.078 0.000 1.119 49 A CA -0.255 51.525 52.037 -0.429 0.000 0.670 49 A CB 1.777 20.724 19.000 -0.088 0.000 1.280 49 A HN 0.139 nan 8.150 nan 0.000 0.425 50 T N 0.504 115.179 114.554 0.202 0.000 2.942 50 T HA 0.591 4.941 4.350 -0.000 0.000 0.327 50 T C -1.437 173.424 174.700 0.268 0.000 1.360 50 T CA -0.167 62.150 62.100 0.362 0.000 1.055 50 T CB 1.348 70.552 68.868 0.561 0.000 1.261 50 T HN 1.032 nan 8.240 nan 0.000 0.485 51 I N 2.692 123.403 120.570 0.235 0.000 2.534 51 I HA 0.552 4.721 4.170 -0.000 0.000 0.288 51 I C 0.267 176.491 176.117 0.179 0.000 1.077 51 I CA -0.437 60.978 61.300 0.192 0.000 1.051 51 I CB 1.600 39.692 38.000 0.153 0.000 1.234 51 I HN 0.827 nan 8.210 nan 0.000 0.425 52 S N 4.569 120.403 115.700 0.223 0.000 2.641 52 S HA 0.321 4.790 4.470 -0.000 0.000 0.261 52 S C 1.305 175.954 174.600 0.081 0.000 1.257 52 S CA 0.117 58.421 58.200 0.172 0.000 0.983 52 S CB 1.320 64.685 63.200 0.274 0.000 0.990 52 S HN 0.851 nan 8.310 nan 0.000 0.572 53 G N -0.497 108.322 108.800 0.032 0.000 2.498 53 G HA2 0.144 4.104 3.960 -0.000 0.000 0.219 53 G HA3 0.144 4.104 3.960 -0.000 0.000 0.219 53 G C 0.993 175.896 174.900 0.007 0.000 1.119 53 G CA 0.385 45.470 45.100 -0.025 0.000 0.766 53 G HN 1.034 nan 8.290 nan 0.000 0.552 54 G N -1.265 107.578 108.800 0.071 0.000 3.126 54 G HA2 0.405 4.365 3.960 -0.000 0.000 0.224 54 G HA3 0.405 4.365 3.960 -0.000 0.000 0.224 54 G C 1.070 175.922 174.900 -0.080 0.000 1.142 54 G CA 0.435 45.555 45.100 0.034 0.000 0.759 54 G HN 1.285 nan 8.290 nan 0.000 0.550 55 G N -0.429 108.350 108.800 -0.036 0.000 2.179 55 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.220 55 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.220 55 G C -0.001 174.814 174.900 -0.142 0.000 0.990 55 G CA -0.124 44.924 45.100 -0.087 0.000 0.646 55 G HN 0.652 nan 8.290 nan 0.000 0.517 56 H N 1.753 120.827 119.070 0.006 0.000 2.767 56 H HA 0.518 5.074 4.556 -0.000 0.000 0.316 56 H C 0.952 176.186 175.328 -0.156 0.000 1.059 56 H CA 1.005 56.998 56.048 -0.093 0.000 1.461 56 H CB 0.974 30.698 29.762 -0.064 0.000 1.475 56 H HN 0.351 nan 8.280 nan 0.000 0.531 57 T N 0.691 115.144 114.554 -0.168 0.000 2.895 57 T HA 0.553 4.903 4.350 -0.000 0.000 0.283 57 T C -0.754 173.627 174.700 -0.532 0.000 1.014 57 T CA -0.837 61.136 62.100 -0.213 0.000 1.037 57 T CB 0.972 69.822 68.868 -0.031 0.000 1.006 57 T HN 0.420 nan 8.240 nan 0.000 0.468 58 Y N 0.202 120.347 120.300 -0.258 0.000 2.536 58 Y HA 0.670 5.219 4.550 -0.000 0.000 0.347 58 Y C -0.947 174.726 175.900 -0.378 0.000 1.000 58 Y CA -1.152 56.933 58.100 -0.024 0.000 1.051 58 Y CB 2.181 40.824 38.460 0.306 0.000 1.259 58 Y HN 0.718 nan 8.280 nan 0.000 0.468 59 Y N 0.997 121.520 120.300 0.373 0.000 2.544 59 Y HA 0.418 4.968 4.550 -0.000 0.000 0.342 59 Y C -1.006 174.843 175.900 -0.085 0.000 1.062 59 Y CA -1.144 56.935 58.100 -0.034 0.000 1.023 59 Y CB 1.594 40.049 38.460 -0.009 0.000 1.308 59 Y HN 0.500 nan 8.280 nan 0.000 0.457 60 L N 2.472 123.511 121.223 -0.306 0.000 2.416 60 L HA 0.234 4.574 4.340 -0.000 0.000 0.272 60 L C 0.549 177.430 176.870 0.019 0.000 1.161 60 L CA 0.354 55.144 54.840 -0.083 0.000 0.845 60 L CB 0.549 42.467 42.059 -0.235 0.000 1.119 60 L HN 0.725 nan 8.230 nan 0.000 0.464 61 D N 0.820 121.280 120.400 0.099 0.000 2.126 61 D HA -0.268 4.372 4.640 -0.000 0.000 0.190 61 D C 2.043 178.343 176.300 0.001 0.000 1.001 61 D CA 2.166 56.206 54.000 0.066 0.000 0.841 61 D CB -0.094 40.756 40.800 0.083 0.000 0.949 61 D HN 0.820 nan 8.370 nan 0.000 0.446 62 S N -0.072 115.616 115.700 -0.020 0.000 2.440 62 S HA -0.176 4.293 4.470 -0.000 0.000 0.240 62 S C 1.889 176.423 174.600 -0.110 0.000 1.014 62 S CA 1.331 59.503 58.200 -0.046 0.000 0.980 62 S CB -0.610 62.566 63.200 -0.040 0.000 0.775 62 S HN 0.335 nan 8.310 nan 0.000 0.499 63 V N -2.781 117.001 119.914 -0.219 0.000 3.528 63 V HA 0.439 4.559 4.120 -0.000 0.000 0.294 63 V C 0.435 176.415 176.094 -0.191 0.000 1.404 63 V CA -0.641 61.428 62.300 -0.385 0.000 1.065 63 V CB -0.743 30.408 31.823 -1.120 0.000 0.904 63 V HN 0.242 nan 8.190 nan 0.000 0.435 64 K N 1.641 121.966 120.400 -0.125 0.000 2.436 64 K HA 0.401 4.721 4.320 -0.000 0.000 0.282 64 K C 1.371 177.892 176.600 -0.131 0.000 1.044 64 K CA 1.201 57.402 56.287 -0.144 0.000 1.028 64 K CB 0.042 32.521 32.500 -0.034 0.000 0.919 64 K HN 0.768 nan 8.250 nan 0.000 0.474 65 G N 3.793 112.462 108.800 -0.219 0.000 2.199 65 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.254 65 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.254 65 G C 0.792 175.660 174.900 -0.053 0.000 0.982 65 G CA 0.403 45.426 45.100 -0.128 0.000 0.632 65 G HN 0.712 nan 8.290 nan 0.000 0.529 66 R N -1.382 119.137 120.500 0.033 0.000 2.344 66 R HA 0.422 4.762 4.340 -0.000 0.000 0.209 66 R C -0.035 176.400 176.300 0.225 0.000 0.886 66 R CA 0.203 56.391 56.100 0.147 0.000 1.040 66 R CB 0.482 30.941 30.300 0.264 0.000 1.114 66 R HN 0.285 nan 8.270 nan 0.000 0.547 67 F N -0.182 119.664 119.950 -0.173 0.000 2.561 67 F HA 0.436 4.963 4.527 -0.000 0.000 0.321 67 F C 0.028 175.735 175.800 -0.155 0.000 1.065 67 F CA -0.890 57.031 58.000 -0.132 0.000 0.934 67 F CB 2.315 41.282 39.000 -0.056 0.000 1.215 67 F HN -0.375 nan 8.300 nan 0.000 0.471 68 T N 3.330 117.976 114.554 0.154 0.000 2.949 68 T HA 0.429 4.779 4.350 -0.000 0.000 0.300 68 T C -0.876 174.015 174.700 0.318 0.000 0.988 68 T CA -0.317 61.910 62.100 0.212 0.000 0.993 68 T CB 0.989 69.901 68.868 0.072 0.000 0.984 68 T HN 0.506 nan 8.240 nan 0.000 0.442 69 I N 4.130 125.002 120.570 0.503 0.000 2.365 69 I HA 0.657 4.827 4.170 -0.000 0.000 0.291 69 I C 0.158 176.471 176.117 0.327 0.000 1.004 69 I CA 0.220 61.758 61.300 0.397 0.000 1.311 69 I CB 0.574 38.784 38.000 0.349 0.000 1.401 69 I HN 0.754 nan 8.210 nan 0.000 0.491 70 S N 7.099 123.014 115.700 0.359 0.000 2.671 70 S HA 0.823 5.292 4.470 -0.000 0.000 0.277 70 S C -0.937 173.909 174.600 0.410 0.000 1.165 70 S CA -0.992 57.391 58.200 0.304 0.000 0.822 70 S CB 2.148 65.477 63.200 0.216 0.000 1.150 70 S HN 0.851 nan 8.310 nan 0.000 0.479 71 R N -0.278 120.438 120.500 0.360 0.000 2.707 71 R HA 0.735 5.075 4.340 -0.000 0.000 0.272 71 R C -2.284 174.244 176.300 0.380 0.000 1.011 71 R CA -0.718 55.645 56.100 0.437 0.000 0.893 71 R CB 1.314 31.835 30.300 0.368 0.000 1.233 71 R HN 0.537 nan 8.270 nan 0.000 0.464 72 D N 0.811 121.464 120.400 0.421 0.000 2.378 72 D HA 0.242 4.882 4.640 -0.000 0.000 0.265 72 D C -0.538 175.919 176.300 0.262 0.000 1.229 72 D CA -0.569 53.609 54.000 0.297 0.000 0.914 72 D CB 0.637 41.619 40.800 0.304 0.000 1.140 72 D HN 0.740 nan 8.370 nan 0.000 0.516 73 N N 0.509 119.381 118.700 0.287 0.000 2.519 73 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 73 N C 1.699 177.297 175.510 0.146 0.000 1.062 73 N CA 0.796 54.022 53.050 0.294 0.000 0.910 73 N CB 0.299 38.919 38.487 0.221 0.000 0.958 73 N HN 0.373 nan 8.380 nan 0.000 0.445 74 S N 1.683 117.446 115.700 0.105 0.000 2.402 74 S HA -0.128 4.342 4.470 -0.000 0.000 0.229 74 S C 1.365 175.982 174.600 0.028 0.000 1.021 74 S CA 0.750 58.985 58.200 0.059 0.000 0.974 74 S CB -0.088 63.144 63.200 0.053 0.000 0.800 74 S HN 0.418 nan 8.310 nan 0.000 0.484 75 K N 0.713 121.124 120.400 0.019 0.000 2.646 75 K HA 0.330 4.650 4.320 -0.000 0.000 0.206 75 K C -0.499 176.000 176.600 -0.167 0.000 1.069 75 K CA -0.343 55.919 56.287 -0.043 0.000 1.067 75 K CB -0.829 31.668 32.500 -0.005 0.000 0.807 75 K HN 0.339 nan 8.250 nan 0.000 0.482 76 N N 1.447 120.004 118.700 -0.237 0.000 2.701 76 N HA -0.160 4.579 4.740 -0.000 0.000 0.257 76 N C -1.053 173.843 175.510 -1.023 0.000 0.969 76 N CA 0.809 53.403 53.050 -0.760 0.000 0.786 76 N CB -0.753 37.362 38.487 -0.620 0.000 0.917 76 N HN 0.380 nan 8.380 nan 0.000 0.541 77 T N 0.736 114.911 114.554 -0.631 0.000 2.841 77 T HA 0.544 4.894 4.350 -0.000 0.000 0.283 77 T C -0.207 174.264 174.700 -0.381 0.000 1.000 77 T CA -0.640 61.135 62.100 -0.542 0.000 0.977 77 T CB 2.371 70.984 68.868 -0.425 0.000 0.979 77 T HN 0.156 nan 8.240 nan 0.000 0.446 78 L N 2.898 123.935 121.223 -0.311 0.000 2.358 78 L HA 0.776 5.116 4.340 -0.000 0.000 0.268 78 L C -1.737 175.073 176.870 -0.100 0.000 1.032 78 L CA -0.590 54.286 54.840 0.061 0.000 0.805 78 L CB 0.899 43.033 42.059 0.126 0.000 1.253 78 L HN 0.656 nan 8.230 nan 0.000 0.452 79 Y N 2.905 123.497 120.300 0.488 0.000 2.562 79 Y HA 0.651 5.201 4.550 -0.000 0.000 0.345 79 Y C -1.184 174.926 175.900 0.351 0.000 1.045 79 Y CA -0.788 57.552 58.100 0.400 0.000 1.028 79 Y CB 1.959 40.531 38.460 0.186 0.000 1.297 79 Y HN 0.498 nan 8.280 nan 0.000 0.463 80 L N 2.874 124.127 121.223 0.050 0.000 2.471 80 L HA 0.495 4.835 4.340 -0.000 0.000 0.263 80 L C -1.154 175.536 176.870 -0.301 0.000 0.985 80 L CA -0.492 54.132 54.840 -0.361 0.000 0.868 80 L CB 1.342 42.593 42.059 -1.348 0.000 1.203 80 L HN 0.661 nan 8.230 nan 0.000 0.429 81 Q N 4.333 124.038 119.800 -0.159 0.000 2.279 81 Q HA 0.635 4.975 4.340 -0.000 0.000 0.256 81 Q C -1.265 174.497 176.000 -0.398 0.000 0.937 81 Q CA 0.395 56.066 55.803 -0.220 0.000 0.933 81 Q CB 1.141 29.802 28.738 -0.127 0.000 1.189 81 Q HN 0.664 nan 8.270 nan 0.000 0.417 82 M N 4.158 123.428 119.600 -0.549 0.000 2.134 82 M HA 0.501 4.980 4.480 -0.000 0.000 0.310 82 M C -0.952 175.028 176.300 -0.534 0.000 0.966 82 M CA -0.700 54.060 55.300 -0.900 0.000 0.922 82 M CB 1.582 33.472 32.600 -1.185 0.000 1.537 82 M HN 0.543 nan 8.290 nan 0.000 0.424 83 N N 0.436 118.888 118.700 -0.413 0.000 2.453 83 N HA 0.442 5.182 4.740 -0.000 0.000 0.290 83 N C -0.324 175.100 175.510 -0.143 0.000 1.250 83 N CA -0.516 52.403 53.050 -0.218 0.000 0.815 83 N CB 1.820 40.221 38.487 -0.144 0.000 1.381 83 N HN 0.676 nan 8.380 nan 0.000 0.510 84 S N -0.310 115.342 115.700 -0.080 0.000 3.549 84 S HA -0.177 4.293 4.470 -0.000 0.000 0.366 84 S C 0.261 174.863 174.600 0.004 0.000 1.012 84 S CA 0.189 58.374 58.200 -0.026 0.000 1.141 84 S CB -1.692 61.507 63.200 -0.002 0.000 0.910 84 S HN 0.389 nan 8.310 nan 0.000 0.471 85 L N 0.972 122.177 121.223 -0.030 0.000 2.485 85 L HA 0.209 4.549 4.340 -0.000 0.000 0.275 85 L C 1.235 178.135 176.870 0.051 0.000 1.207 85 L CA 0.566 55.415 54.840 0.015 0.000 0.855 85 L CB 0.272 42.306 42.059 -0.041 0.000 1.114 85 L HN 0.315 nan 8.230 nan 0.000 0.485 86 R N 1.437 121.992 120.500 0.092 0.000 2.923 86 R HA 0.527 4.867 4.340 -0.000 0.000 0.252 86 R C 0.750 177.103 176.300 0.090 0.000 1.130 86 R CA -0.392 55.754 56.100 0.078 0.000 1.043 86 R CB 1.227 31.573 30.300 0.077 0.000 1.205 86 R HN 0.698 nan 8.270 nan 0.000 0.495 87 A N 1.018 123.884 122.820 0.076 0.000 1.902 87 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 87 A C 1.642 179.283 177.584 0.095 0.000 1.181 87 A CA 1.722 53.809 52.037 0.084 0.000 0.623 87 A CB -0.491 18.549 19.000 0.068 0.000 0.818 87 A HN 0.805 nan 8.150 nan 0.000 0.443 88 E N 0.788 121.039 120.200 0.085 0.000 2.187 88 E HA -0.207 4.142 4.350 -0.000 0.000 0.199 88 E C 1.173 177.840 176.600 0.111 0.000 1.004 88 E CA 1.423 57.873 56.400 0.082 0.000 0.813 88 E CB -0.332 29.407 29.700 0.065 0.000 0.736 88 E HN 0.564 nan 8.360 nan 0.000 0.468 89 D N 0.325 120.818 120.400 0.155 0.000 2.310 89 D HA -0.070 4.570 4.640 -0.000 0.000 0.212 89 D C 0.425 176.898 176.300 0.288 0.000 0.965 89 D CA 1.088 55.241 54.000 0.255 0.000 0.879 89 D CB -0.565 40.427 40.800 0.320 0.000 0.921 89 D HN 0.282 nan 8.370 nan 0.000 0.510 90 T N -1.006 113.666 114.554 0.195 0.000 2.888 90 T HA 0.502 4.851 4.350 -0.000 0.000 0.301 90 T C 0.075 174.877 174.700 0.170 0.000 1.001 90 T CA -0.196 62.019 62.100 0.191 0.000 1.147 90 T CB 1.321 70.273 68.868 0.140 0.000 0.931 90 T HN 0.124 nan 8.240 nan 0.000 0.541 91 A N 2.730 125.673 122.820 0.205 0.000 2.428 91 A HA 0.649 4.969 4.320 -0.000 0.000 0.304 91 A C -0.810 176.825 177.584 0.085 0.000 1.085 91 A CA -0.365 51.707 52.037 0.058 0.000 0.605 91 A CB 0.836 19.755 19.000 -0.136 0.000 1.393 91 A HN 1.762 nan 8.150 nan 0.000 0.541 92 V N 0.621 120.493 119.914 -0.070 0.000 2.398 92 V HA 0.743 4.863 4.120 -0.000 0.000 0.286 92 V C -1.637 174.269 176.094 -0.314 0.000 1.026 92 V CA -0.485 61.751 62.300 -0.106 0.000 0.868 92 V CB 0.779 32.489 31.823 -0.189 0.000 0.982 92 V HN 0.758 nan 8.190 nan 0.000 0.443 93 Y N 6.117 126.275 120.300 -0.236 0.000 2.361 93 Y HA 0.674 5.224 4.550 -0.000 0.000 0.332 93 Y C -0.523 175.309 175.900 -0.114 0.000 1.101 93 Y CA -0.660 57.386 58.100 -0.089 0.000 1.137 93 Y CB 1.649 40.148 38.460 0.065 0.000 1.207 93 Y HN 0.640 nan 8.280 nan 0.000 0.463 94 Y N 1.180 121.736 120.300 0.425 0.000 2.376 94 Y HA 0.512 5.062 4.550 -0.000 0.000 0.340 94 Y C 0.155 176.098 175.900 0.071 0.000 0.965 94 Y CA -1.517 56.752 58.100 0.283 0.000 1.078 94 Y CB 0.935 39.572 38.460 0.294 0.000 1.193 94 Y HN 0.683 nan 8.280 nan 0.000 0.452 95 c N 0.077 118.598 118.600 -0.131 0.000 2.470 95 c HA 0.888 5.458 4.570 -0.000 0.000 0.350 95 c C 0.395 174.177 174.090 -0.513 0.000 1.341 95 c CA -0.574 55.236 56.329 -0.866 0.000 2.440 95 c CB 1.122 42.958 42.510 -1.123 0.000 2.295 95 c HN 0.921 nan 8.230 nan 0.000 0.645 96 T N -0.151 114.063 114.554 -0.566 0.000 3.225 96 T HA 0.363 4.713 4.350 -0.000 0.000 0.356 96 T C -1.100 173.403 174.700 -0.327 0.000 1.460 96 T CA -0.491 61.266 62.100 -0.572 0.000 1.126 96 T CB 0.904 69.153 68.868 -1.032 0.000 1.321 96 T HN 0.993 nan 8.240 nan 0.000 0.478 97 R N 2.219 122.550 120.500 -0.281 0.000 2.410 97 R HA 0.702 5.042 4.340 -0.000 0.000 0.288 97 R C 0.276 176.518 176.300 -0.097 0.000 1.051 97 R CA -0.232 55.760 56.100 -0.179 0.000 1.021 97 R CB 0.759 30.812 30.300 -0.413 0.000 1.032 97 R HN 0.720 nan 8.270 nan 0.000 0.481 98 G N 2.459 111.284 108.800 0.042 0.000 2.454 98 G HA2 0.430 4.390 3.960 -0.000 0.000 0.329 98 G HA3 0.430 4.390 3.960 -0.000 0.000 0.329 98 G C -1.671 173.322 174.900 0.155 0.000 1.177 98 G CA -0.667 44.468 45.100 0.058 0.000 0.951 98 G HN 0.555 nan 8.290 nan 0.000 0.485 99 F N 0.732 120.647 119.950 -0.060 0.000 2.523 99 F HA 0.640 5.167 4.527 -0.000 0.000 0.329 99 F C 0.987 176.794 175.800 0.012 0.000 1.061 99 F CA 0.845 58.866 58.000 0.036 0.000 0.967 99 F CB 1.560 40.617 39.000 0.096 0.000 1.218 99 F HN 1.214 nan 8.300 nan 0.000 0.480 100 G N 3.411 111.578 108.800 -1.056 0.000 2.594 100 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.297 100 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.297 100 G C 0.211 174.915 174.900 -0.326 0.000 1.273 100 G CA 0.443 45.130 45.100 -0.688 0.000 0.974 100 G HN 0.757 nan 8.290 nan 0.000 0.552 101 D N 2.352 122.611 120.400 -0.234 0.000 2.368 101 D HA 0.295 4.935 4.640 -0.000 0.000 0.250 101 D C 1.905 178.104 176.300 -0.168 0.000 1.142 101 D CA 1.989 55.875 54.000 -0.189 0.000 0.925 101 D CB -0.673 40.013 40.800 -0.191 0.000 0.896 101 D HN 1.789 nan 8.370 nan 0.000 0.525 102 G N 0.276 108.993 108.800 -0.138 0.000 2.199 102 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.254 102 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.254 102 G C 1.300 176.088 174.900 -0.187 0.000 0.982 102 G CA 0.221 45.268 45.100 -0.089 0.000 0.632 102 G HN 0.507 nan 8.290 nan 0.000 0.529 103 G N -0.539 108.106 108.800 -0.258 0.000 2.559 103 G HA2 0.225 4.185 3.960 -0.000 0.000 0.216 103 G HA3 0.225 4.185 3.960 -0.000 0.000 0.216 103 G C 0.549 175.070 174.900 -0.632 0.000 1.126 103 G CA 1.026 45.862 45.100 -0.441 0.000 0.778 103 G HN 0.937 nan 8.290 nan 0.000 0.543 104 Y N 0.487 120.501 120.300 -0.476 0.000 2.342 104 Y HA 0.523 5.073 4.550 -0.000 0.000 0.338 104 Y C -0.826 174.886 175.900 -0.314 0.000 0.965 104 Y CA -1.934 55.939 58.100 -0.378 0.000 1.159 104 Y CB 0.723 39.160 38.460 -0.039 0.000 1.157 104 Y HN -0.077 nan 8.280 nan 0.000 0.486 105 F N 6.082 125.939 119.950 -0.154 0.000 2.619 105 F HA 0.072 4.599 4.527 -0.000 0.000 0.350 105 F C 1.375 176.895 175.800 -0.466 0.000 1.259 105 F CA -0.542 57.244 58.000 -0.357 0.000 1.204 105 F CB -0.467 38.333 39.000 -0.334 0.000 1.556 105 F HN 0.703 nan 8.300 nan 0.000 0.650 106 D N 1.207 121.305 120.400 -0.504 0.000 2.177 106 D HA -0.172 4.468 4.640 -0.000 0.000 0.189 106 D C 0.502 176.706 176.300 -0.160 0.000 1.002 106 D CA 1.548 55.288 54.000 -0.434 0.000 0.845 106 D CB 0.384 41.002 40.800 -0.302 0.000 0.960 106 D HN 0.134 nan 8.370 nan 0.000 0.447 107 V N -1.038 118.776 119.914 -0.166 0.000 2.962 107 V HA 0.434 4.554 4.120 -0.000 0.000 0.313 107 V C -1.096 174.975 176.094 -0.039 0.000 1.099 107 V CA -0.907 61.366 62.300 -0.046 0.000 0.971 107 V CB 2.348 34.017 31.823 -0.256 0.000 1.028 107 V HN 0.087 nan 8.190 nan 0.000 0.430 108 W N 0.421 121.653 121.300 -0.113 0.000 2.864 108 W HA 0.766 5.426 4.660 -0.000 0.000 0.343 108 W C 0.490 176.997 176.519 -0.021 0.000 1.109 108 W CA -0.628 56.670 57.345 -0.078 0.000 1.192 108 W CB 1.571 30.970 29.460 -0.103 0.000 1.426 108 W HN 0.827 nan 8.180 nan 0.000 0.529 109 G N 1.076 110.028 108.800 0.254 0.000 2.580 109 G HA2 0.261 4.221 3.960 -0.000 0.000 0.278 109 G HA3 0.261 4.221 3.960 -0.000 0.000 0.278 109 G C 0.737 175.809 174.900 0.287 0.000 1.212 109 G CA -0.358 44.861 45.100 0.198 0.000 0.939 109 G HN 0.519 nan 8.290 nan 0.000 0.513 110 Q N -0.193 119.724 119.800 0.196 0.000 2.224 110 Q HA 0.187 4.526 4.340 -0.000 0.000 0.203 110 Q C 0.885 177.023 176.000 0.230 0.000 0.970 110 Q CA 1.293 57.206 55.803 0.183 0.000 0.865 110 Q CB -0.392 28.409 28.738 0.106 0.000 0.922 110 Q HN 1.834 nan 8.270 nan 0.000 0.445 111 G N -0.357 108.561 108.800 0.197 0.000 2.576 111 G HA2 0.015 3.975 3.960 -0.000 0.000 0.686 111 G HA3 0.015 3.975 3.960 -0.000 0.000 0.686 111 G C -1.267 173.637 174.900 0.005 0.000 1.242 111 G CA -0.244 44.861 45.100 0.007 0.000 0.819 111 G HN 0.349 nan 8.290 nan 0.000 0.655 112 T N 1.110 115.644 114.554 -0.034 0.000 3.105 112 T HA 0.508 4.858 4.350 -0.000 0.000 0.321 112 T C -0.540 174.171 174.700 0.018 0.000 1.135 112 T CA -0.591 61.518 62.100 0.015 0.000 1.053 112 T CB 1.137 70.038 68.868 0.054 0.000 1.133 112 T HN 1.408 nan 8.240 nan 0.000 0.463 113 L N 6.672 127.897 121.223 0.003 0.000 2.361 113 L HA 0.601 4.941 4.340 -0.000 0.000 0.278 113 L C -1.053 175.829 176.870 0.020 0.000 1.113 113 L CA 0.048 54.896 54.840 0.012 0.000 0.849 113 L CB 0.516 42.562 42.059 -0.023 0.000 1.155 113 L HN 0.472 nan 8.230 nan 0.000 0.452 114 V N 5.145 125.106 119.914 0.079 0.000 2.378 114 V HA 0.428 4.548 4.120 -0.000 0.000 0.288 114 V C 0.095 176.234 176.094 0.076 0.000 1.016 114 V CA -0.480 61.845 62.300 0.041 0.000 0.840 114 V CB 1.850 33.663 31.823 -0.017 0.000 0.994 114 V HN 0.875 nan 8.190 nan 0.000 0.431 115 T N 4.287 118.863 114.554 0.038 0.000 2.807 115 T HA 0.585 4.935 4.350 -0.000 0.000 0.279 115 T C -0.467 174.288 174.700 0.091 0.000 0.993 115 T CA -0.480 61.660 62.100 0.066 0.000 0.970 115 T CB 1.810 70.680 68.868 0.003 0.000 0.950 115 T HN 0.679 nan 8.240 nan 0.000 0.441 116 V N 1.278 121.264 119.914 0.120 0.000 2.444 116 V HA 0.952 5.072 4.120 -0.000 0.000 0.294 116 V C -0.599 175.587 176.094 0.153 0.000 1.022 116 V CA -0.212 62.155 62.300 0.112 0.000 0.850 116 V CB 1.260 33.129 31.823 0.076 0.000 0.992 116 V HN 0.926 nan 8.190 nan 0.000 0.426 117 S N 3.184 118.987 115.700 0.171 0.000 2.580 117 S HA 0.374 4.844 4.470 -0.000 0.000 0.281 117 S C 0.767 175.410 174.600 0.071 0.000 1.129 117 S CA 0.099 58.391 58.200 0.154 0.000 0.862 117 S CB 1.673 65.059 63.200 0.310 0.000 1.090 117 S HN 1.984 nan 8.310 nan 0.000 0.451 118 S N 2.503 118.199 115.700 -0.006 0.000 2.447 118 S HA 0.211 4.681 4.470 -0.000 0.000 0.233 118 S C 1.105 175.627 174.600 -0.130 0.000 1.006 118 S CA 0.554 58.726 58.200 -0.047 0.000 0.957 118 S CB -0.723 62.447 63.200 -0.050 0.000 0.773 118 S HN 1.436 nan 8.310 nan 0.000 0.507 119 A N 1.726 124.381 122.820 -0.276 0.000 2.561 119 A HA 0.438 4.758 4.320 -0.000 0.000 0.234 119 A C 0.461 177.786 177.584 -0.431 0.000 1.055 119 A CA -0.101 51.578 52.037 -0.596 0.000 0.756 119 A CB -0.032 18.074 19.000 -1.490 0.000 0.986 119 A HN 0.411 nan 8.150 nan 0.000 0.505 120 S N 1.017 116.535 115.700 -0.304 0.000 2.541 120 S HA 0.432 4.902 4.470 -0.000 0.000 0.283 120 S C 0.413 175.051 174.600 0.064 0.000 1.196 120 S CA -0.500 57.658 58.200 -0.069 0.000 1.062 120 S CB 1.156 64.333 63.200 -0.038 0.000 1.009 120 S HN 0.805 nan 8.310 nan 0.000 0.502 121 T N 3.373 118.058 114.554 0.218 0.000 2.939 121 T HA 0.129 4.479 4.350 -0.000 0.000 0.312 121 T C 0.116 174.971 174.700 0.258 0.000 1.064 121 T CA 0.472 62.774 62.100 0.336 0.000 1.136 121 T CB -0.100 68.903 68.868 0.225 0.000 1.035 121 T HN 0.506 nan 8.240 nan 0.000 0.538 122 K N 1.529 122.134 120.400 0.342 0.000 2.587 122 K HA 0.459 4.779 4.320 -0.000 0.000 0.256 122 K C -0.070 176.659 176.600 0.216 0.000 0.974 122 K CA -0.317 56.106 56.287 0.226 0.000 0.855 122 K CB 0.921 33.512 32.500 0.151 0.000 1.292 122 K HN 0.681 nan 8.250 nan 0.000 0.444 123 G N 4.491 113.397 108.800 0.176 0.000 2.559 123 G HA2 0.255 4.215 3.960 -0.000 0.000 0.235 123 G HA3 0.255 4.215 3.960 -0.000 0.000 0.235 123 G C -2.221 172.671 174.900 -0.012 0.000 1.266 123 G CA -0.676 44.481 45.100 0.094 0.000 0.847 123 G HN 0.561 nan 8.290 nan 0.000 0.583 124 P HA 0.291 nan 4.420 nan 0.000 0.282 124 P C -0.641 176.582 177.300 -0.128 0.000 1.259 124 P CA -0.538 62.521 63.100 -0.069 0.000 0.826 124 P CB 1.691 33.270 31.700 -0.202 0.000 1.064 125 S N 0.335 115.929 115.700 -0.177 0.000 2.429 125 S HA 0.356 4.825 4.470 -0.000 0.000 0.302 125 S C 0.043 174.239 174.600 -0.673 0.000 1.115 125 S CA -0.635 57.314 58.200 -0.419 0.000 1.095 125 S CB 0.625 63.571 63.200 -0.424 0.000 0.987 125 S HN 0.430 nan 8.310 nan 0.000 0.474 126 V N 3.313 122.859 119.914 -0.613 0.000 2.334 126 V HA 0.702 4.822 4.120 -0.000 0.000 0.281 126 V C -1.190 174.629 176.094 -0.458 0.000 1.016 126 V CA -0.556 61.462 62.300 -0.469 0.000 0.832 126 V CB -0.323 31.355 31.823 -0.243 0.000 0.999 126 V HN 0.577 nan 8.190 nan 0.000 0.439 127 F N 6.956 126.928 119.950 0.037 0.000 2.408 127 F HA 0.822 5.349 4.527 -0.000 0.000 0.325 127 F C -1.968 173.867 175.800 0.059 0.000 1.082 127 F CA -2.656 55.369 58.000 0.043 0.000 1.032 127 F CB 1.390 40.417 39.000 0.046 0.000 1.259 127 F HN 0.380 nan 8.300 nan 0.000 0.503 128 P HA 0.397 nan 4.420 nan 0.000 0.293 128 P C -1.178 176.236 177.300 0.189 0.000 1.291 128 P CA -0.399 62.822 63.100 0.201 0.000 0.867 128 P CB 1.903 33.702 31.700 0.165 0.000 1.074 129 L N 1.690 123.027 121.223 0.189 0.000 2.506 129 L HA 0.461 4.800 4.340 -0.000 0.000 0.247 129 L C 0.800 177.743 176.870 0.121 0.000 1.141 129 L CA -0.830 54.098 54.840 0.146 0.000 0.973 129 L CB 0.594 42.748 42.059 0.158 0.000 1.319 129 L HN 0.357 nan 8.230 nan 0.000 0.455 130 A N 3.520 126.402 122.820 0.104 0.000 2.511 130 A HA 0.444 4.764 4.320 -0.000 0.000 0.242 130 A C -2.039 175.577 177.584 0.052 0.000 1.069 130 A CA -0.793 51.295 52.037 0.086 0.000 0.763 130 A CB -0.360 18.688 19.000 0.081 0.000 1.001 130 A HN 0.330 nan 8.150 nan 0.000 0.498 131 P HA 0.225 nan 4.420 nan 0.000 0.269 131 P C -0.093 177.219 177.300 0.020 0.000 1.209 131 P CA 0.301 63.406 63.100 0.008 0.000 0.776 131 P CB 1.105 32.798 31.700 -0.011 0.000 0.876 132 S N -0.029 115.678 115.700 0.012 0.000 2.815 132 S HA 0.239 4.709 4.470 -0.000 0.000 0.296 132 S C 1.180 175.785 174.600 0.009 0.000 1.224 132 S CA 0.111 58.320 58.200 0.015 0.000 0.938 132 S CB -0.037 63.173 63.200 0.018 0.000 1.285 132 S HN 0.379 nan 8.310 nan 0.000 0.549 133 S N 0.937 116.643 115.700 0.009 0.000 2.406 133 S HA -0.020 4.450 4.470 -0.000 0.000 0.228 133 S C 1.337 175.940 174.600 0.005 0.000 1.020 133 S CA 0.993 59.197 58.200 0.007 0.000 0.965 133 S CB -0.724 62.481 63.200 0.007 0.000 0.798 133 S HN 0.649 nan 8.310 nan 0.000 0.488 134 K N 1.929 122.332 120.400 0.006 0.000 2.228 134 K HA 0.224 4.544 4.320 -0.000 0.000 0.202 134 K C 1.470 178.073 176.600 0.004 0.000 1.051 134 K CA 0.970 57.260 56.287 0.005 0.000 0.960 134 K CB -0.158 32.346 32.500 0.007 0.000 0.743 134 K HN 0.323 nan 8.250 nan 0.000 0.458 135 S N 0.278 115.980 115.700 0.003 0.000 2.614 135 S HA 0.144 4.614 4.470 -0.000 0.000 0.230 135 S C -0.105 174.488 174.600 -0.011 0.000 0.952 135 S CA -0.281 57.917 58.200 -0.003 0.000 0.949 135 S CB 0.342 63.540 63.200 -0.003 0.000 0.786 135 S HN 0.101 nan 8.310 nan 0.000 0.478 136 T N 1.985 116.536 114.554 -0.006 0.000 2.856 136 T HA 0.605 4.955 4.350 -0.000 0.000 0.283 136 T C -0.492 174.205 174.700 -0.006 0.000 1.008 136 T CA -0.449 61.646 62.100 -0.008 0.000 0.997 136 T CB 1.587 70.453 68.868 -0.003 0.000 0.992 136 T HN -0.033 nan 8.240 nan 0.000 0.454 137 S N 1.553 117.248 115.700 -0.007 0.000 2.325 137 S HA 0.586 5.055 4.470 -0.000 0.000 0.228 137 S C 0.316 174.912 174.600 -0.006 0.000 0.942 137 S CA -0.222 57.975 58.200 -0.005 0.000 1.070 137 S CB 0.690 63.888 63.200 -0.004 0.000 1.232 137 S HN 1.401 nan 8.310 nan 0.000 0.405 138 G N 2.495 111.293 108.800 -0.004 0.000 2.542 138 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.235 138 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.235 138 G C 0.764 175.661 174.900 -0.005 0.000 1.286 138 G CA 0.094 45.192 45.100 -0.004 0.000 0.904 138 G HN 1.338 nan 8.290 nan 0.000 0.577 139 G N -0.105 108.692 108.800 -0.005 0.000 2.848 139 G HA2 0.461 4.421 3.960 -0.000 0.000 0.208 139 G HA3 0.461 4.421 3.960 -0.000 0.000 0.208 139 G C 0.929 175.823 174.900 -0.010 0.000 1.152 139 G CA 2.214 47.311 45.100 -0.005 0.000 0.789 139 G HN 1.892 nan 8.290 nan 0.000 0.531 140 T N -2.204 112.340 114.554 -0.016 0.000 2.888 140 T HA 0.752 5.102 4.350 -0.000 0.000 0.284 140 T C -0.450 174.228 174.700 -0.036 0.000 1.017 140 T CA -0.235 61.847 62.100 -0.029 0.000 1.022 140 T CB 2.368 71.216 68.868 -0.034 0.000 1.013 140 T HN 0.375 nan 8.240 nan 0.000 0.465 141 A N 1.616 124.400 122.820 -0.059 0.000 2.380 141 A HA 0.954 5.273 4.320 -0.000 0.000 0.315 141 A C -0.126 177.392 177.584 -0.110 0.000 1.101 141 A CA -0.814 51.182 52.037 -0.068 0.000 0.771 141 A CB 1.316 20.278 19.000 -0.063 0.000 1.287 141 A HN 1.535 nan 8.150 nan 0.000 0.436 142 A N 0.598 123.364 122.820 -0.090 0.000 2.355 142 A HA 0.883 5.203 4.320 -0.000 0.000 0.324 142 A C -0.680 176.838 177.584 -0.109 0.000 1.117 142 A CA -0.364 51.610 52.037 -0.105 0.000 0.785 142 A CB 0.742 19.717 19.000 -0.042 0.000 1.254 142 A HN 2.168 nan 8.150 nan 0.000 0.453 143 L N -1.337 119.793 121.223 -0.154 0.000 2.838 143 L HA 1.050 5.390 4.340 -0.000 0.000 0.266 143 L C -0.153 176.663 176.870 -0.090 0.000 1.040 143 L CA 0.177 54.956 54.840 -0.101 0.000 0.906 143 L CB 1.319 43.281 42.059 -0.161 0.000 1.501 143 L HN 1.696 nan 8.230 nan 0.000 0.407 144 G N -1.253 107.621 108.800 0.123 0.000 2.340 144 G HA2 0.532 4.492 3.960 -0.000 0.000 0.299 144 G HA3 0.532 4.492 3.960 -0.000 0.000 0.299 144 G C -1.976 173.226 174.900 0.503 0.000 1.291 144 G CA -0.111 45.207 45.100 0.363 0.000 0.841 144 G HN 0.863 nan 8.290 nan 0.000 0.500 145 c N -0.767 118.131 118.600 0.497 0.000 2.707 145 c HA 0.793 5.363 4.570 -0.000 0.000 0.313 145 c C -0.696 173.530 174.090 0.226 0.000 1.209 145 c CA -0.531 55.960 56.329 0.269 0.000 1.635 145 c CB 1.206 43.762 42.510 0.076 0.000 2.206 145 c HN 0.824 nan 8.230 nan 0.000 0.485 146 L N 3.508 124.840 121.223 0.183 0.000 2.324 146 L HA 0.592 4.932 4.340 -0.000 0.000 0.274 146 L C -0.633 176.297 176.870 0.100 0.000 1.012 146 L CA 0.075 55.028 54.840 0.189 0.000 0.859 146 L CB 0.922 43.140 42.059 0.265 0.000 1.224 146 L HN 0.495 nan 8.230 nan 0.000 0.429 147 V N 5.651 125.620 119.914 0.092 0.000 2.387 147 V HA 0.355 4.475 4.120 -0.000 0.000 0.260 147 V C 0.333 176.532 176.094 0.175 0.000 1.054 147 V CA -0.264 62.059 62.300 0.038 0.000 0.967 147 V CB 0.500 32.326 31.823 0.004 0.000 1.036 147 V HN 0.750 nan 8.190 nan 0.000 0.481 148 K N 3.108 123.566 120.400 0.096 0.000 2.385 148 K HA 0.374 4.694 4.320 -0.000 0.000 0.248 148 K C -0.605 176.092 176.600 0.160 0.000 0.955 148 K CA -0.703 55.688 56.287 0.173 0.000 0.816 148 K CB 1.369 34.005 32.500 0.226 0.000 1.250 148 K HN 0.644 nan 8.250 nan 0.000 0.434 149 D N 2.220 122.694 120.400 0.123 0.000 2.737 149 D HA -0.230 4.410 4.640 -0.000 0.000 0.238 149 D C -0.984 175.389 176.300 0.121 0.000 1.157 149 D CA 1.288 55.335 54.000 0.077 0.000 0.694 149 D CB -1.273 39.578 40.800 0.085 0.000 1.021 149 D HN 0.470 nan 8.370 nan 0.000 0.420 150 Y N -1.360 118.967 120.300 0.045 0.000 2.659 150 Y HA 0.817 5.367 4.550 -0.000 0.000 0.333 150 Y C -0.824 175.212 175.900 0.226 0.000 1.064 150 Y CA -1.721 56.373 58.100 -0.009 0.000 1.141 150 Y CB 1.586 39.876 38.460 -0.283 0.000 1.316 150 Y HN -0.046 nan 8.280 nan 0.000 0.509 151 F N 1.983 122.092 119.950 0.265 0.000 2.714 151 F HA 0.521 5.048 4.527 -0.000 0.000 0.313 151 F C -3.105 172.956 175.800 0.434 0.000 1.104 151 F CA -1.723 56.472 58.000 0.326 0.000 1.005 151 F CB 1.710 40.805 39.000 0.159 0.000 1.268 151 F HN 0.486 nan 8.300 nan 0.000 0.449 152 P HA 0.270 nan 4.420 nan 0.000 0.341 152 P C -0.876 176.422 177.300 -0.003 0.000 1.297 152 P CA -0.031 62.657 63.100 -0.687 0.000 0.761 152 P CB 1.095 32.287 31.700 -0.847 0.000 1.574 153 E N 0.085 120.152 120.200 -0.222 0.000 2.371 153 E HA 0.334 4.684 4.350 -0.000 0.000 0.257 153 E C -1.838 174.746 176.600 -0.027 0.000 1.134 153 E CA -1.065 55.257 56.400 -0.131 0.000 0.919 153 E CB -0.125 29.354 29.700 -0.368 0.000 1.025 153 E HN 0.440 nan 8.360 nan 0.000 0.438 154 P HA 0.316 nan 4.420 nan 0.000 0.303 154 P C -1.285 176.026 177.300 0.018 0.000 1.354 154 P CA -0.682 62.420 63.100 0.004 0.000 1.092 154 P CB 2.218 33.893 31.700 -0.042 0.000 1.517 155 V N 0.841 120.710 119.914 -0.074 0.000 2.581 155 V HA 0.648 4.768 4.120 -0.000 0.000 0.303 155 V C -0.174 175.858 176.094 -0.104 0.000 1.041 155 V CA -0.276 61.924 62.300 -0.168 0.000 0.907 155 V CB 1.692 33.183 31.823 -0.552 0.000 0.994 155 V HN 0.887 nan 8.190 nan 0.000 0.442 156 T N 3.860 118.359 114.554 -0.092 0.000 2.895 156 T HA 0.787 5.137 4.350 -0.000 0.000 0.283 156 T C -0.993 173.656 174.700 -0.085 0.000 1.014 156 T CA -0.566 61.495 62.100 -0.065 0.000 1.037 156 T CB 1.570 70.406 68.868 -0.054 0.000 1.006 156 T HN 0.707 nan 8.240 nan 0.000 0.468 157 V N 3.236 123.114 119.914 -0.061 0.000 2.668 157 V HA 0.716 4.836 4.120 -0.000 0.000 0.304 157 V C -0.132 175.922 176.094 -0.067 0.000 1.071 157 V CA -0.694 61.546 62.300 -0.100 0.000 0.894 157 V CB 1.871 33.654 31.823 -0.067 0.000 1.008 157 V HN 1.321 nan 8.190 nan 0.000 0.425 158 S N 2.846 118.455 115.700 -0.151 0.000 2.667 158 S HA 0.855 5.325 4.470 -0.000 0.000 0.292 158 S C -1.832 172.650 174.600 -0.197 0.000 1.126 158 S CA -0.779 57.395 58.200 -0.045 0.000 0.881 158 S CB 2.107 65.296 63.200 -0.020 0.000 1.132 158 S HN 0.509 nan 8.310 nan 0.000 0.492 159 W N 0.794 122.100 121.300 0.011 0.000 2.600 159 W HA 0.565 5.225 4.660 -0.000 0.000 0.325 159 W C -0.193 176.348 176.519 0.037 0.000 1.034 159 W CA -0.197 57.170 57.345 0.037 0.000 1.226 159 W CB 0.899 30.393 29.460 0.056 0.000 1.379 159 W HN 0.859 nan 8.180 nan 0.000 0.466 160 N N 1.809 120.631 118.700 0.204 0.000 2.740 160 N HA -0.246 4.494 4.740 -0.000 0.000 0.248 160 N C 0.456 176.004 175.510 0.062 0.000 1.062 160 N CA 1.576 54.699 53.050 0.123 0.000 0.704 160 N CB -1.619 36.955 38.487 0.145 0.000 0.968 160 N HN 0.536 nan 8.380 nan 0.000 0.547 161 S N -3.877 111.836 115.700 0.022 0.000 3.011 161 S HA -0.222 4.247 4.470 -0.000 0.000 0.278 161 S C 1.410 176.022 174.600 0.020 0.000 1.300 161 S CA 2.184 60.386 58.200 0.002 0.000 1.248 161 S CB -1.383 61.816 63.200 -0.003 0.000 1.517 161 S HN 1.651 nan 8.310 nan 0.000 0.685 162 G N -0.501 108.331 108.800 0.053 0.000 2.480 162 G HA2 0.128 4.088 3.960 -0.000 0.000 0.193 162 G HA3 0.128 4.088 3.960 -0.000 0.000 0.193 162 G C 0.700 175.636 174.900 0.061 0.000 1.004 162 G CA 0.709 45.841 45.100 0.054 0.000 0.696 162 G HN 1.502 nan 8.290 nan 0.000 0.478 163 A N -0.500 122.356 122.820 0.060 0.000 2.209 163 A HA 0.590 4.910 4.320 -0.000 0.000 0.212 163 A C 0.954 178.579 177.584 0.069 0.000 1.158 163 A CA 1.519 53.587 52.037 0.050 0.000 0.742 163 A CB -0.023 18.997 19.000 0.034 0.000 0.790 163 A HN 1.228 nan 8.150 nan 0.000 0.472 164 L N 0.243 121.535 121.223 0.114 0.000 2.345 164 L HA 0.482 4.822 4.340 -0.000 0.000 0.274 164 L C 0.753 177.685 176.870 0.103 0.000 0.999 164 L CA 0.663 55.577 54.840 0.123 0.000 0.849 164 L CB 1.582 43.772 42.059 0.218 0.000 1.220 164 L HN 0.245 nan 8.230 nan 0.000 0.422 165 T N -1.064 113.509 114.554 0.032 0.000 3.028 165 T HA 0.169 4.519 4.350 -0.000 0.000 0.250 165 T C 0.798 175.456 174.700 -0.071 0.000 0.979 165 T CA 0.432 62.532 62.100 -0.000 0.000 1.004 165 T CB -0.084 68.787 68.868 0.005 0.000 1.120 165 T HN 0.448 nan 8.240 nan 0.000 0.482 166 S N 0.965 116.623 115.700 -0.070 0.000 2.533 166 S HA 0.440 4.910 4.470 -0.000 0.000 0.282 166 S C 1.556 176.054 174.600 -0.169 0.000 1.304 166 S CA 0.726 58.864 58.200 -0.104 0.000 1.063 166 S CB -0.460 62.700 63.200 -0.066 0.000 0.881 166 S HN 1.454 nan 8.310 nan 0.000 0.493 167 G N 2.949 111.607 108.800 -0.236 0.000 2.159 167 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.256 167 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.256 167 G C 0.017 174.649 174.900 -0.446 0.000 0.977 167 G CA 0.118 45.034 45.100 -0.308 0.000 0.652 167 G HN 0.976 nan 8.290 nan 0.000 0.531 168 V N 1.886 121.532 119.914 -0.447 0.000 2.465 168 V HA 0.574 4.694 4.120 -0.000 0.000 0.279 168 V C 0.087 175.880 176.094 -0.502 0.000 1.045 168 V CA -0.611 61.437 62.300 -0.419 0.000 0.938 168 V CB 1.502 33.191 31.823 -0.224 0.000 0.986 168 V HN 0.347 nan 8.190 nan 0.000 0.467 169 H N 2.297 121.232 119.070 -0.226 0.000 2.917 169 H HA 0.233 4.789 4.556 -0.000 0.000 0.279 169 H C -0.039 175.035 175.328 -0.424 0.000 1.211 169 H CA -0.294 55.539 56.048 -0.359 0.000 1.534 169 H CB 1.688 31.135 29.762 -0.525 0.000 1.581 169 H HN 0.622 nan 8.280 nan 0.000 0.510 170 T N 4.356 118.856 114.554 -0.090 0.000 2.794 170 T HA 0.288 4.637 4.350 -0.000 0.000 0.304 170 T C 0.298 174.986 174.700 -0.020 0.000 0.973 170 T CA -0.429 61.684 62.100 0.022 0.000 0.972 170 T CB -0.791 68.155 68.868 0.129 0.000 0.952 170 T HN 0.127 nan 8.240 nan 0.000 0.509 171 F N 6.347 126.374 119.950 0.128 0.000 2.586 171 F HA 0.267 4.794 4.527 -0.000 0.000 0.344 171 F C -1.034 174.819 175.800 0.088 0.000 1.188 171 F CA -1.591 56.465 58.000 0.094 0.000 1.359 171 F CB -0.080 38.968 39.000 0.080 0.000 1.129 171 F HN 0.435 nan 8.300 nan 0.000 0.609 172 P HA 0.246 nan 4.420 nan 0.000 0.274 172 P C -0.960 176.454 177.300 0.191 0.000 1.231 172 P CA -0.415 62.790 63.100 0.175 0.000 0.790 172 P CB 0.854 32.635 31.700 0.135 0.000 0.951 173 A N 1.919 124.831 122.820 0.153 0.000 2.313 173 A HA 0.535 4.855 4.320 -0.000 0.000 0.261 173 A C -0.283 177.423 177.584 0.202 0.000 1.090 173 A CA -0.313 51.832 52.037 0.180 0.000 0.807 173 A CB 0.273 19.357 19.000 0.140 0.000 1.055 173 A HN 0.385 nan 8.150 nan 0.000 0.492 174 V N 1.200 121.249 119.914 0.225 0.000 2.841 174 V HA 0.285 4.405 4.120 -0.000 0.000 0.310 174 V C -0.899 175.265 176.094 0.116 0.000 1.090 174 V CA -0.733 61.672 62.300 0.175 0.000 0.930 174 V CB 1.750 33.625 31.823 0.086 0.000 1.014 174 V HN 0.788 nan 8.190 nan 0.000 0.425 175 L N 4.102 125.321 121.223 -0.007 0.000 2.360 175 L HA 0.366 4.706 4.340 -0.000 0.000 0.276 175 L C 0.444 177.237 176.870 -0.128 0.000 1.121 175 L CA 0.577 55.273 54.840 -0.242 0.000 0.845 175 L CB 0.759 42.648 42.059 -0.283 0.000 1.143 175 L HN 0.713 nan 8.230 nan 0.000 0.452 176 Q N 1.687 121.405 119.800 -0.137 0.000 2.256 176 Q HA 0.149 4.489 4.340 -0.000 0.000 0.232 176 Q C 1.116 177.070 176.000 -0.077 0.000 0.965 176 Q CA -0.163 55.593 55.803 -0.078 0.000 0.908 176 Q CB 0.867 29.569 28.738 -0.059 0.000 1.209 176 Q HN 0.718 nan 8.270 nan 0.000 0.489 177 S N 0.704 116.373 115.700 -0.051 0.000 2.402 177 S HA -0.185 4.285 4.470 -0.000 0.000 0.233 177 S C 1.709 176.276 174.600 -0.055 0.000 1.030 177 S CA 1.999 60.172 58.200 -0.045 0.000 1.003 177 S CB -0.252 62.930 63.200 -0.031 0.000 0.813 177 S HN 0.720 nan 8.310 nan 0.000 0.477 178 S N -0.294 115.371 115.700 -0.058 0.000 2.555 178 S HA 0.276 4.746 4.470 -0.000 0.000 0.230 178 S C 1.628 176.171 174.600 -0.096 0.000 0.978 178 S CA 0.956 59.117 58.200 -0.065 0.000 0.934 178 S CB -0.663 62.508 63.200 -0.049 0.000 0.766 178 S HN 1.328 nan 8.310 nan 0.000 0.533 179 G N 0.508 109.239 108.800 -0.115 0.000 2.162 179 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.260 179 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.260 179 G C -0.140 174.662 174.900 -0.164 0.000 0.976 179 G CA 0.384 45.395 45.100 -0.149 0.000 0.655 179 G HN 0.551 nan 8.290 nan 0.000 0.533 180 L N -0.096 121.040 121.223 -0.144 0.000 2.325 180 L HA 0.621 4.961 4.340 -0.000 0.000 0.278 180 L C 0.548 177.292 176.870 -0.210 0.000 1.023 180 L CA -1.476 53.302 54.840 -0.103 0.000 0.811 180 L CB 0.973 42.999 42.059 -0.053 0.000 1.249 180 L HN 0.071 nan 8.230 nan 0.000 0.431 181 Y N 1.253 121.381 120.300 -0.287 0.000 2.326 181 Y HA 0.352 4.902 4.550 -0.000 0.000 0.333 181 Y C 0.637 176.151 175.900 -0.645 0.000 1.240 181 Y CA 0.358 58.131 58.100 -0.544 0.000 1.365 181 Y CB 1.553 39.484 38.460 -0.882 0.000 1.289 181 Y HN 0.485 nan 8.280 nan 0.000 0.548 182 S N 2.534 118.176 115.700 -0.096 0.000 2.537 182 S HA 0.806 5.276 4.470 -0.000 0.000 0.271 182 S C -2.003 172.718 174.600 0.201 0.000 1.148 182 S CA -0.673 57.579 58.200 0.086 0.000 0.868 182 S CB 0.565 63.810 63.200 0.075 0.000 1.115 182 S HN 0.633 nan 8.310 nan 0.000 0.461 183 L N 0.546 121.934 121.223 0.275 0.000 2.710 183 L HA 0.901 5.241 4.340 -0.000 0.000 0.260 183 L C -1.024 175.993 176.870 0.245 0.000 0.993 183 L CA -0.499 54.492 54.840 0.251 0.000 0.877 183 L CB 1.412 43.644 42.059 0.289 0.000 1.461 183 L HN 0.417 nan 8.230 nan 0.000 0.413 184 S N 0.310 116.188 115.700 0.297 0.000 2.513 184 S HA 0.784 5.254 4.470 -0.000 0.000 0.299 184 S C -0.829 174.066 174.600 0.492 0.000 1.087 184 S CA -0.596 57.809 58.200 0.342 0.000 1.012 184 S CB 1.667 65.031 63.200 0.273 0.000 1.044 184 S HN 0.834 nan 8.310 nan 0.000 0.485 185 S N 2.218 118.160 115.700 0.404 0.000 2.449 185 S HA 0.729 5.199 4.470 -0.000 0.000 0.310 185 S C -0.799 174.084 174.600 0.473 0.000 1.096 185 S CA -0.447 58.002 58.200 0.416 0.000 1.095 185 S CB 0.408 63.876 63.200 0.448 0.000 1.007 185 S HN 0.470 nan 8.310 nan 0.000 0.474 186 V N 4.799 124.865 119.914 0.254 0.000 2.864 186 V HA 0.802 4.922 4.120 -0.000 0.000 0.314 186 V C -0.407 175.557 176.094 -0.216 0.000 1.073 186 V CA -0.605 61.748 62.300 0.090 0.000 0.956 186 V CB 2.017 33.987 31.823 0.245 0.000 1.023 186 V HN 0.695 nan 8.190 nan 0.000 0.435 187 V N 2.791 122.451 119.914 -0.423 0.000 3.114 187 V HA 0.852 4.972 4.120 -0.000 0.000 0.308 187 V C -0.577 175.287 176.094 -0.383 0.000 1.168 187 V CA -0.087 61.892 62.300 -0.535 0.000 1.015 187 V CB 2.955 34.208 31.823 -0.951 0.000 1.050 187 V HN 1.079 nan 8.190 nan 0.000 0.433 188 T N 2.520 116.891 114.554 -0.304 0.000 2.824 188 T HA 0.822 5.172 4.350 -0.000 0.000 0.282 188 T C -0.603 173.958 174.700 -0.231 0.000 0.993 188 T CA -0.243 61.725 62.100 -0.220 0.000 0.967 188 T CB 1.229 70.026 68.868 -0.119 0.000 0.960 188 T HN 1.545 nan 8.240 nan 0.000 0.441 189 V N -0.759 119.017 119.914 -0.230 0.000 3.167 189 V HA 0.853 4.973 4.120 -0.000 0.000 0.310 189 V C -3.229 172.817 176.094 -0.079 0.000 1.207 189 V CA -3.389 58.814 62.300 -0.162 0.000 1.059 189 V CB 1.433 33.103 31.823 -0.256 0.000 1.079 189 V HN 0.622 nan 8.190 nan 0.000 0.446 190 P HA 0.273 nan 4.420 nan 0.000 0.267 190 P C 0.780 178.087 177.300 0.011 0.000 1.209 190 P CA 0.430 63.532 63.100 0.004 0.000 0.763 190 P CB 1.018 32.734 31.700 0.026 0.000 0.816 191 S N 2.423 118.123 115.700 0.000 0.000 2.372 191 S HA -0.212 4.258 4.470 -0.000 0.000 0.227 191 S C 1.988 176.606 174.600 0.030 0.000 1.044 191 S CA 2.168 60.372 58.200 0.007 0.000 1.050 191 S CB -0.971 62.231 63.200 0.003 0.000 0.901 191 S HN 0.708 nan 8.310 nan 0.000 0.447 192 S N 2.040 117.758 115.700 0.029 0.000 2.420 192 S HA -0.152 4.318 4.470 -0.000 0.000 0.237 192 S C 1.727 176.358 174.600 0.052 0.000 1.023 192 S CA 1.469 59.690 58.200 0.034 0.000 0.991 192 S CB -0.739 62.475 63.200 0.025 0.000 0.792 192 S HN 0.635 nan 8.310 nan 0.000 0.488 193 S N 0.943 116.690 115.700 0.078 0.000 2.603 193 S HA 0.269 4.739 4.470 -0.000 0.000 0.220 193 S C 1.518 176.222 174.600 0.174 0.000 0.967 193 S CA 0.053 58.322 58.200 0.115 0.000 0.920 193 S CB -0.652 62.645 63.200 0.162 0.000 0.773 193 S HN 0.548 nan 8.310 nan 0.000 0.529 194 L N 0.851 122.168 121.223 0.156 0.000 2.156 194 L HA 0.162 4.502 4.340 -0.000 0.000 0.208 194 L C 2.710 179.646 176.870 0.111 0.000 1.095 194 L CA 1.084 56.029 54.840 0.175 0.000 0.770 194 L CB -0.736 41.388 42.059 0.109 0.000 0.914 194 L HN 0.538 nan 8.230 nan 0.000 0.439 195 G N -1.209 107.634 108.800 0.071 0.000 2.712 195 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.212 195 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.212 195 G C 1.453 176.371 174.900 0.030 0.000 1.142 195 G CA 1.066 46.194 45.100 0.046 0.000 0.789 195 G HN 0.439 nan 8.290 nan 0.000 0.535 196 T N -4.575 109.994 114.554 0.025 0.000 2.980 196 T HA 0.275 4.625 4.350 -0.000 0.000 0.252 196 T C 0.829 175.509 174.700 -0.033 0.000 0.962 196 T CA -0.201 61.899 62.100 -0.000 0.000 0.932 196 T CB 0.441 69.310 68.868 0.001 0.000 1.188 196 T HN 0.017 nan 8.240 nan 0.000 0.500 197 Q N 1.682 121.452 119.800 -0.050 0.000 2.230 197 Q HA 0.481 4.821 4.340 -0.000 0.000 0.253 197 Q C -1.065 174.766 176.000 -0.281 0.000 0.919 197 Q CA 0.108 55.793 55.803 -0.196 0.000 0.908 197 Q CB 1.867 30.455 28.738 -0.250 0.000 1.245 197 Q HN 0.304 nan 8.270 nan 0.000 0.437 198 T N 2.913 117.247 114.554 -0.367 0.000 2.797 198 T HA 0.542 4.891 4.350 -0.000 0.000 0.279 198 T C -1.381 173.077 174.700 -0.403 0.000 0.991 198 T CA -0.256 61.698 62.100 -0.243 0.000 0.979 198 T CB 0.093 68.901 68.868 -0.100 0.000 0.943 198 T HN 0.307 nan 8.240 nan 0.000 0.444 199 Y N 4.588 124.959 120.300 0.119 0.000 2.328 199 Y HA 0.635 5.185 4.550 -0.000 0.000 0.337 199 Y C -0.141 175.904 175.900 0.241 0.000 0.966 199 Y CA -1.052 57.174 58.100 0.211 0.000 1.136 199 Y CB 1.014 39.609 38.460 0.225 0.000 1.170 199 Y HN 0.455 nan 8.280 nan 0.000 0.470 200 I N 3.349 124.119 120.570 0.332 0.000 2.569 200 I HA 0.489 4.659 4.170 -0.000 0.000 0.296 200 I C -0.607 175.459 176.117 -0.086 0.000 1.028 200 I CA -1.077 60.294 61.300 0.118 0.000 1.082 200 I CB 1.601 39.617 38.000 0.026 0.000 1.264 200 I HN 0.692 nan 8.210 nan 0.000 0.429 201 c N 2.441 120.768 118.600 -0.454 0.000 2.379 201 c HA 0.747 5.316 4.570 -0.000 0.000 0.323 201 c C -0.581 173.184 174.090 -0.541 0.000 1.262 201 c CA -0.860 54.845 56.329 -1.041 0.000 1.581 201 c CB -0.103 41.429 42.510 -1.630 0.000 2.221 201 c HN 0.824 nan 8.230 nan 0.000 0.497 202 N N 2.136 120.556 118.700 -0.467 0.000 2.437 202 N HA 0.594 5.334 4.740 -0.000 0.000 0.259 202 N C -0.761 174.596 175.510 -0.256 0.000 0.983 202 N CA -0.407 52.482 53.050 -0.269 0.000 0.937 202 N CB 1.696 40.078 38.487 -0.175 0.000 1.122 202 N HN 0.666 nan 8.380 nan 0.000 0.499 203 V N 2.015 121.803 119.914 -0.210 0.000 2.581 203 V HA 0.506 4.626 4.120 -0.000 0.000 0.303 203 V C -0.291 175.723 176.094 -0.133 0.000 1.041 203 V CA -0.811 61.379 62.300 -0.182 0.000 0.907 203 V CB 1.709 33.415 31.823 -0.196 0.000 0.994 203 V HN 0.727 nan 8.190 nan 0.000 0.442 204 N N 1.982 120.613 118.700 -0.114 0.000 2.558 204 N HA 0.193 4.933 4.740 -0.000 0.000 0.285 204 N C -1.450 174.035 175.510 -0.041 0.000 1.112 204 N CA -0.439 52.567 53.050 -0.073 0.000 0.857 204 N CB 1.320 39.766 38.487 -0.069 0.000 1.376 204 N HN 0.847 nan 8.380 nan 0.000 0.526 205 H N 3.538 122.518 119.070 -0.151 0.000 2.821 205 H HA 0.329 4.884 4.556 -0.000 0.000 0.262 205 H C 0.972 176.249 175.328 -0.085 0.000 1.402 205 H CA -0.025 55.932 56.048 -0.151 0.000 1.293 205 H CB 0.516 30.180 29.762 -0.163 0.000 1.533 205 H HN 0.464 nan 8.280 nan 0.000 0.528 206 K N 3.253 123.533 120.400 -0.201 0.000 2.113 206 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 206 K C -0.877 175.539 176.600 -0.306 0.000 1.047 206 K CA 1.430 57.598 56.287 -0.199 0.000 0.928 206 K CB -0.701 31.718 32.500 -0.135 0.000 0.716 206 K HN 0.495 nan 8.250 nan 0.000 0.446 207 P HA -0.137 nan 4.420 nan 0.000 0.227 207 P C 0.275 177.379 177.300 -0.327 0.000 1.145 207 P CA 1.359 64.170 63.100 -0.480 0.000 0.769 207 P CB 0.085 31.408 31.700 -0.627 0.000 0.769 208 S N -3.672 111.845 115.700 -0.305 0.000 3.093 208 S HA 0.191 4.661 4.470 -0.000 0.000 0.251 208 S C 0.378 174.968 174.600 -0.016 0.000 0.905 208 S CA -0.439 57.739 58.200 -0.036 0.000 1.124 208 S CB -1.344 61.959 63.200 0.172 0.000 1.124 208 S HN -0.039 nan 8.310 nan 0.000 0.574 209 N N 1.538 120.197 118.700 -0.067 0.000 2.707 209 N HA -0.159 4.581 4.740 -0.000 0.000 0.253 209 N C -0.700 174.802 175.510 -0.013 0.000 0.998 209 N CA 1.391 54.416 53.050 -0.041 0.000 0.751 209 N CB -1.485 36.984 38.487 -0.029 0.000 0.920 209 N HN 0.663 nan 8.380 nan 0.000 0.539 210 T N 0.672 115.230 114.554 0.006 0.000 2.925 210 T HA 0.588 4.937 4.350 -0.000 0.000 0.285 210 T C -0.079 174.616 174.700 -0.007 0.000 1.021 210 T CA -0.516 61.596 62.100 0.020 0.000 1.042 210 T CB 1.793 70.703 68.868 0.070 0.000 1.037 210 T HN 0.328 nan 8.240 nan 0.000 0.481 211 K N 2.014 122.398 120.400 -0.027 0.000 2.670 211 K HA 0.458 4.778 4.320 -0.000 0.000 0.274 211 K C -1.630 174.934 176.600 -0.059 0.000 1.068 211 K CA -0.703 55.555 56.287 -0.048 0.000 0.967 211 K CB 0.454 32.928 32.500 -0.044 0.000 1.297 211 K HN 0.498 nan 8.250 nan 0.000 0.477 212 V N 0.169 120.034 119.914 -0.082 0.000 2.656 212 V HA 0.751 4.871 4.120 -0.000 0.000 0.307 212 V C -1.204 174.824 176.094 -0.111 0.000 1.051 212 V CA -0.500 61.748 62.300 -0.087 0.000 0.893 212 V CB 2.083 33.850 31.823 -0.092 0.000 0.999 212 V HN 0.659 nan 8.190 nan 0.000 0.426 213 D N 3.743 124.086 120.400 -0.096 0.000 2.303 213 D HA 0.409 5.049 4.640 -0.000 0.000 0.236 213 D C -0.742 175.503 176.300 -0.091 0.000 1.068 213 D CA -0.340 53.593 54.000 -0.111 0.000 0.830 213 D CB 2.212 42.961 40.800 -0.084 0.000 1.109 213 D HN 0.487 nan 8.370 nan 0.000 0.496 214 K N 2.222 122.553 120.400 -0.115 0.000 2.265 214 K HA 0.230 4.550 4.320 -0.000 0.000 0.267 214 K C -0.421 176.169 176.600 -0.018 0.000 0.994 214 K CA -0.596 55.656 56.287 -0.059 0.000 0.860 214 K CB 1.195 33.658 32.500 -0.061 0.000 1.099 214 K HN 0.254 nan 8.250 nan 0.000 0.448 215 K N 2.582 122.998 120.400 0.026 0.000 2.312 215 K HA 0.228 4.547 4.320 -0.000 0.000 0.287 215 K C -0.335 176.333 176.600 0.113 0.000 1.062 215 K CA -0.506 55.823 56.287 0.069 0.000 0.934 215 K CB 1.046 33.579 32.500 0.054 0.000 1.027 215 K HN 0.171 nan 8.250 nan 0.000 0.478 216 V N 4.031 124.055 119.914 0.184 0.000 2.328 216 V HA 0.200 4.320 4.120 -0.000 0.000 0.278 216 V C -0.291 175.926 176.094 0.205 0.000 1.021 216 V CA -0.684 61.742 62.300 0.210 0.000 0.838 216 V CB 0.798 32.804 31.823 0.304 0.000 0.999 216 V HN 0.748 nan 8.190 nan 0.000 0.447 217 E N 6.285 126.573 120.200 0.147 0.000 2.312 217 E HA 0.550 4.900 4.350 -0.000 0.000 0.267 217 E C -2.723 173.937 176.600 0.100 0.000 0.894 217 E CA -1.997 54.479 56.400 0.126 0.000 0.773 217 E CB 2.494 32.251 29.700 0.094 0.000 1.241 217 E HN 0.464 nan 8.360 nan 0.000 0.432 218 P HA 0.122 nan 4.420 nan 0.000 0.284 218 P C -0.688 176.644 177.300 0.053 0.000 1.253 218 P CA -0.474 62.665 63.100 0.065 0.000 0.800 218 P CB 1.072 32.807 31.700 0.060 0.000 0.961 219 K N 0.000 120.426 120.400 0.043 0.000 2.780 219 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 219 K CA 0.000 56.308 56.287 0.035 0.000 0.838 219 K CB 0.000 32.517 32.500 0.029 0.000 1.064 219 K HN 0.000 nan 8.250 nan 0.000 0.543