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 3kym_1_K DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPGT LSLSPGERAT LScRASQSVS SYLAWYQQKP GQAPRLLIYD DATA SEQUENCE ASNRATGIPA RFSGSGSGTE FTLTISSLQS EDFAVYYcQQ YDKWPLTFGG DATA SEQUENCE GTKVEIKRTV AAPSVFXXXP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.283 176.300 -0.028 0.000 2.045 1 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 1 D CB 0.000 40.751 40.800 -0.082 0.000 0.688 2 I N 0.567 121.117 120.570 -0.033 0.000 2.496 2 I HA 0.260 4.405 4.170 -0.041 0.000 0.285 2 I C 0.004 176.105 176.117 -0.027 0.000 1.080 2 I CA 0.250 61.537 61.300 -0.021 0.000 1.404 2 I CB 0.694 38.685 38.000 -0.015 0.000 1.403 2 I HN 0.226 nan 8.210 nan 0.000 0.539 3 Q N 6.568 126.364 119.800 -0.006 0.000 2.333 3 Q HA 0.609 4.924 4.340 -0.041 0.000 0.265 3 Q C -0.961 175.050 176.000 0.019 0.000 0.989 3 Q CA -0.484 55.322 55.803 0.004 0.000 0.842 3 Q CB 1.741 30.485 28.738 0.010 0.000 1.262 3 Q HN 0.399 nan 8.270 nan 0.000 0.451 4 M N 1.554 121.170 119.600 0.026 0.000 2.318 4 M HA 0.505 4.960 4.480 -0.041 0.000 0.347 4 M C -0.488 175.852 176.300 0.066 0.000 1.175 4 M CA -0.388 54.939 55.300 0.044 0.000 1.075 4 M CB 1.196 33.813 32.600 0.030 0.000 1.614 4 M HN 0.502 nan 8.290 nan 0.000 0.456 5 T N 2.312 116.911 114.554 0.076 0.000 2.824 5 T HA 0.501 4.826 4.350 -0.041 0.000 0.282 5 T C -0.255 174.511 174.700 0.110 0.000 0.993 5 T CA -0.812 61.340 62.100 0.086 0.000 0.967 5 T CB 1.690 70.600 68.868 0.069 0.000 0.960 5 T HN 0.492 nan 8.240 nan 0.000 0.441 6 Q N 2.192 122.067 119.800 0.125 0.000 2.394 6 Q HA 0.539 4.855 4.340 -0.041 0.000 0.259 6 Q C -0.407 175.674 176.000 0.135 0.000 1.021 6 Q CA -0.666 55.234 55.803 0.162 0.000 0.805 6 Q CB 1.465 30.316 28.738 0.188 0.000 1.226 6 Q HN 0.810 nan 8.270 nan 0.000 0.476 7 S N 2.032 117.810 115.700 0.129 0.000 2.536 7 S HA 0.796 5.241 4.470 -0.041 0.000 0.298 7 S C -2.658 171.995 174.600 0.088 0.000 1.083 7 S CA -1.546 56.710 58.200 0.093 0.000 0.995 7 S CB 1.858 65.101 63.200 0.072 0.000 1.058 7 S HN 0.201 nan 8.310 nan 0.000 0.488 8 P HA 0.382 nan 4.420 nan 0.000 0.279 8 P C 1.152 178.494 177.300 0.069 0.000 1.276 8 P CA -0.507 62.629 63.100 0.060 0.000 0.801 8 P CB 0.172 31.899 31.700 0.045 0.000 1.127 9 G N -0.635 108.201 108.800 0.060 0.000 2.408 9 G HA2 -0.044 3.891 3.960 -0.041 0.000 0.217 9 G HA3 -0.044 3.891 3.960 -0.041 0.000 0.217 9 G C -0.066 174.872 174.900 0.064 0.000 1.150 9 G CA 0.865 46.001 45.100 0.060 0.000 0.776 9 G HN 0.541 nan 8.290 nan 0.000 0.542 10 T N 0.399 114.989 114.554 0.061 0.000 2.848 10 T HA 0.526 4.852 4.350 -0.041 0.000 0.285 10 T C -1.603 173.145 174.700 0.080 0.000 0.995 10 T CA -0.504 61.641 62.100 0.074 0.000 0.970 10 T CB 2.565 71.468 68.868 0.058 0.000 0.976 10 T HN -0.087 nan 8.240 nan 0.000 0.441 11 L N 3.243 124.529 121.223 0.104 0.000 2.316 11 L HA 0.500 4.815 4.340 -0.041 0.000 0.280 11 L C -0.118 176.840 176.870 0.146 0.000 1.006 11 L CA -0.441 54.459 54.840 0.101 0.000 0.836 11 L CB 1.141 43.243 42.059 0.073 0.000 1.221 11 L HN 0.656 nan 8.230 nan 0.000 0.418 12 S N 6.361 122.143 115.700 0.136 0.000 2.409 12 S HA 0.692 5.137 4.470 -0.041 0.000 0.308 12 S C -0.097 174.596 174.600 0.156 0.000 1.080 12 S CA -0.357 57.949 58.200 0.177 0.000 1.081 12 S CB 0.074 63.385 63.200 0.185 0.000 1.009 12 S HN 0.429 nan 8.310 nan 0.000 0.502 13 L N 1.073 122.407 121.223 0.185 0.000 2.341 13 L HA 0.631 4.946 4.340 -0.041 0.000 0.254 13 L C -0.011 176.967 176.870 0.180 0.000 1.040 13 L CA -0.785 54.147 54.840 0.152 0.000 0.837 13 L CB 2.064 44.195 42.059 0.120 0.000 1.425 13 L HN 0.368 nan 8.230 nan 0.000 0.414 14 S N 0.181 115.956 115.700 0.126 0.000 2.472 14 S HA 0.540 4.985 4.470 -0.041 0.000 0.303 14 S C -2.576 172.113 174.600 0.148 0.000 1.099 14 S CA -1.364 56.897 58.200 0.101 0.000 1.077 14 S CB 1.625 64.841 63.200 0.028 0.000 1.031 14 S HN 0.209 nan 8.310 nan 0.000 0.487 15 P HA 0.093 nan 4.420 nan 0.000 0.257 15 P C 0.736 178.072 177.300 0.059 0.000 1.162 15 P CA 1.366 64.575 63.100 0.181 0.000 0.762 15 P CB -0.013 31.774 31.700 0.144 0.000 0.753 16 G N 1.907 110.713 108.800 0.010 0.000 2.195 16 G HA2 -0.209 3.726 3.960 -0.041 0.000 0.224 16 G HA3 -0.209 3.726 3.960 -0.041 0.000 0.224 16 G C 0.224 175.100 174.900 -0.040 0.000 0.990 16 G CA -0.339 44.746 45.100 -0.026 0.000 0.639 16 G HN 0.523 nan 8.290 nan 0.000 0.514 17 E N -0.038 120.145 120.200 -0.029 0.000 2.376 17 E HA 0.509 4.834 4.350 -0.041 0.000 0.254 17 E C 0.667 177.220 176.600 -0.079 0.000 1.213 17 E CA -0.737 55.641 56.400 -0.038 0.000 0.945 17 E CB 0.554 30.249 29.700 -0.007 0.000 1.057 17 E HN 0.355 nan 8.360 nan 0.000 0.479 18 R N 0.340 120.795 120.500 -0.075 0.000 2.297 18 R HA 0.487 4.803 4.340 -0.041 0.000 0.308 18 R C -1.518 174.719 176.300 -0.104 0.000 1.029 18 R CA -0.175 55.863 56.100 -0.102 0.000 0.929 18 R CB 0.965 31.215 30.300 -0.085 0.000 1.046 18 R HN 0.394 nan 8.270 nan 0.000 0.461 19 A N 3.256 125.984 122.820 -0.153 0.000 2.330 19 A HA 0.478 4.774 4.320 -0.041 0.000 0.313 19 A C -1.061 176.410 177.584 -0.189 0.000 1.124 19 A CA -0.634 51.307 52.037 -0.160 0.000 0.774 19 A CB 1.909 20.787 19.000 -0.204 0.000 1.198 19 A HN 0.711 nan 8.150 nan 0.000 0.465 20 T N 3.586 118.054 114.554 -0.144 0.000 2.833 20 T HA 0.495 4.821 4.350 -0.041 0.000 0.297 20 T C -0.837 173.786 174.700 -0.128 0.000 1.015 20 T CA -0.210 61.804 62.100 -0.143 0.000 0.963 20 T CB 0.312 69.126 68.868 -0.090 0.000 0.955 20 T HN 0.361 nan 8.240 nan 0.000 0.449 21 L N 3.662 124.763 121.223 -0.203 0.000 2.309 21 L HA 0.694 5.009 4.340 -0.041 0.000 0.282 21 L C 0.467 177.334 176.870 -0.005 0.000 1.036 21 L CA -0.427 54.324 54.840 -0.148 0.000 0.806 21 L CB 1.582 43.429 42.059 -0.353 0.000 1.220 21 L HN 0.741 nan 8.230 nan 0.000 0.429 22 S N 1.306 117.110 115.700 0.174 0.000 2.532 22 S HA 0.644 5.090 4.470 -0.041 0.000 0.299 22 S C -0.683 174.146 174.600 0.382 0.000 1.105 22 S CA -0.726 57.637 58.200 0.272 0.000 1.018 22 S CB 1.413 64.699 63.200 0.143 0.000 1.021 22 S HN 0.538 nan 8.310 nan 0.000 0.483 23 c N 2.201 121.071 118.600 0.449 0.000 2.376 23 c HA 0.771 5.316 4.570 -0.041 0.000 0.335 23 c C 0.179 174.412 174.090 0.238 0.000 1.229 23 c CA -0.543 55.966 56.329 0.300 0.000 1.867 23 c CB 1.045 43.641 42.510 0.144 0.000 2.319 23 c HN 1.048 nan 8.230 nan 0.000 0.515 24 R N 2.361 122.959 120.500 0.163 0.000 2.422 24 R HA 0.602 4.917 4.340 -0.041 0.000 0.307 24 R C -0.307 176.056 176.300 0.105 0.000 1.004 24 R CA -0.033 56.134 56.100 0.111 0.000 0.882 24 R CB 0.935 31.279 30.300 0.074 0.000 1.164 24 R HN 0.899 nan 8.270 nan 0.000 0.489 25 A N 1.976 124.872 122.820 0.127 0.000 2.386 25 A HA 0.216 4.512 4.320 -0.041 0.000 0.248 25 A C 0.975 178.591 177.584 0.052 0.000 1.082 25 A CA 0.102 52.196 52.037 0.095 0.000 0.789 25 A CB 0.626 19.709 19.000 0.138 0.000 1.025 25 A HN 0.942 nan 8.150 nan 0.000 0.490 26 S N 0.235 115.958 115.700 0.038 0.000 2.478 26 S HA 0.059 4.505 4.470 -0.041 0.000 0.222 26 S C 0.675 175.289 174.600 0.022 0.000 1.008 26 S CA 0.700 58.916 58.200 0.026 0.000 0.928 26 S CB -0.171 63.042 63.200 0.021 0.000 0.781 26 S HN 0.944 nan 8.310 nan 0.000 0.518 27 Q N 0.847 120.663 119.800 0.028 0.000 2.484 27 Q HA 0.543 4.859 4.340 -0.041 0.000 0.285 27 Q C -0.896 175.126 176.000 0.037 0.000 1.097 27 Q CA -0.720 55.099 55.803 0.026 0.000 0.802 27 Q CB 1.740 30.494 28.738 0.026 0.000 1.444 27 Q HN 0.140 nan 8.270 nan 0.000 0.429 28 S N -0.034 115.685 115.700 0.032 0.000 2.558 28 S HA 0.134 4.579 4.470 -0.041 0.000 0.288 28 S C 0.506 175.147 174.600 0.068 0.000 1.318 28 S CA 0.391 58.615 58.200 0.040 0.000 1.056 28 S CB 0.291 63.505 63.200 0.023 0.000 0.853 28 S HN 0.775 nan 8.310 nan 0.000 0.505 29 V N 1.960 121.934 119.914 0.100 0.000 3.329 29 V HA 0.361 4.457 4.120 -0.041 0.000 0.317 29 V C 0.721 176.841 176.094 0.042 0.000 1.495 29 V CA 0.644 63.004 62.300 0.100 0.000 1.105 29 V CB -0.931 30.929 31.823 0.060 0.000 0.985 29 V HN 1.165 nan 8.190 nan 0.000 0.475 30 S N 2.326 118.042 115.700 0.028 0.000 4.158 30 S HA -0.354 4.091 4.470 -0.041 0.000 0.539 30 S C 1.207 175.741 174.600 -0.110 0.000 1.860 30 S CA 3.527 61.665 58.200 -0.104 0.000 4.243 30 S CB -1.844 61.219 63.200 -0.229 0.000 0.295 30 S HN 2.472 nan 8.310 nan 0.000 0.455 31 S N 0.144 115.514 115.700 -0.550 0.000 3.021 31 S HA 0.485 4.931 4.470 -0.041 0.000 0.252 31 S C -0.620 173.628 174.600 -0.588 0.000 0.996 31 S CA -0.171 57.796 58.200 -0.389 0.000 1.084 31 S CB 0.261 63.303 63.200 -0.262 0.000 1.021 31 S HN 0.637 nan 8.310 nan 0.000 0.566 32 Y N 2.264 122.348 120.300 -0.360 0.000 2.888 32 Y HA 0.688 5.214 4.550 -0.041 0.000 0.341 32 Y C -0.107 175.106 175.900 -1.146 0.000 1.241 32 Y CA -1.595 55.949 58.100 -0.927 0.000 1.440 32 Y CB 0.360 38.277 38.460 -0.905 0.000 1.517 32 Y HN 0.308 nan 8.280 nan 0.000 0.518 33 L N 2.022 122.839 121.223 -0.676 0.000 2.470 33 L HA 0.861 5.176 4.340 -0.041 0.000 0.268 33 L C -0.997 175.734 176.870 -0.231 0.000 0.964 33 L CA -0.670 53.812 54.840 -0.597 0.000 0.839 33 L CB 1.685 43.045 42.059 -1.164 0.000 1.276 33 L HN 0.387 nan 8.230 nan 0.000 0.403 34 A N 4.186 126.924 122.820 -0.136 0.000 2.340 34 A HA 0.766 5.061 4.320 -0.041 0.000 0.331 34 A C -1.875 175.489 177.584 -0.368 0.000 1.140 34 A CA -0.478 51.480 52.037 -0.131 0.000 0.801 34 A CB 0.872 19.831 19.000 -0.068 0.000 1.234 34 A HN 0.727 nan 8.150 nan 0.000 0.469 35 W N 0.644 121.793 121.300 -0.252 0.000 2.529 35 W HA 0.630 5.267 4.660 -0.038 0.000 0.321 35 W C -1.127 175.212 176.519 -0.300 0.000 1.047 35 W CA 0.097 57.368 57.345 -0.123 0.000 1.216 35 W CB 1.471 30.929 29.460 -0.004 0.000 1.357 35 W HN 0.612 nan 8.180 nan 0.000 0.489 36 Y N 1.427 122.006 120.300 0.467 0.000 2.446 36 Y HA 0.360 4.885 4.550 -0.041 0.000 0.345 36 Y C 0.014 176.080 175.900 0.276 0.000 0.984 36 Y CA -1.306 56.980 58.100 0.310 0.000 1.058 36 Y CB 1.924 40.534 38.460 0.250 0.000 1.220 36 Y HN 0.297 nan 8.280 nan 0.000 0.455 37 Q N 2.778 122.725 119.800 0.245 0.000 2.316 37 Q HA 0.376 4.691 4.340 -0.041 0.000 0.264 37 Q C -1.438 174.549 176.000 -0.021 0.000 0.987 37 Q CA -0.850 54.922 55.803 -0.051 0.000 0.852 37 Q CB 1.693 30.355 28.738 -0.128 0.000 1.287 37 Q HN 0.780 nan 8.270 nan 0.000 0.448 38 Q N 3.512 123.251 119.800 -0.101 0.000 2.327 38 Q HA 0.333 4.648 4.340 -0.041 0.000 0.270 38 Q C -1.399 174.560 176.000 -0.069 0.000 1.022 38 Q CA -0.541 55.250 55.803 -0.020 0.000 0.773 38 Q CB 1.395 30.197 28.738 0.107 0.000 1.251 38 Q HN 0.517 nan 8.270 nan 0.000 0.457 39 K N 3.968 124.345 120.400 -0.038 0.000 2.185 39 K HA 0.358 4.653 4.320 -0.041 0.000 0.271 39 K C -2.426 174.177 176.600 0.006 0.000 1.013 39 K CA -1.800 54.478 56.287 -0.015 0.000 0.943 39 K CB 0.721 33.222 32.500 0.002 0.000 0.998 39 K HN 0.399 nan 8.250 nan 0.000 0.468 40 P HA -0.043 nan 4.420 nan 0.000 0.263 40 P C 0.399 177.710 177.300 0.019 0.000 1.195 40 P CA 0.728 63.842 63.100 0.024 0.000 0.762 40 P CB 0.466 32.185 31.700 0.032 0.000 0.799 41 G N 1.737 110.546 108.800 0.015 0.000 2.159 41 G HA2 -0.230 3.706 3.960 -0.041 0.000 0.256 41 G HA3 -0.230 3.706 3.960 -0.041 0.000 0.256 41 G C -0.097 174.806 174.900 0.005 0.000 0.977 41 G CA -0.243 44.863 45.100 0.010 0.000 0.652 41 G HN 0.587 nan 8.290 nan 0.000 0.531 42 Q N -0.747 119.055 119.800 0.004 0.000 2.421 42 Q HA 0.716 5.032 4.340 -0.041 0.000 0.280 42 Q C 0.179 176.173 176.000 -0.009 0.000 1.085 42 Q CA -0.464 55.339 55.803 -0.001 0.000 0.807 42 Q CB 2.090 30.830 28.738 0.003 0.000 1.405 42 Q HN 0.834 nan 8.270 nan 0.000 0.419 43 A N 2.070 124.881 122.820 -0.015 0.000 2.466 43 A HA 0.396 4.692 4.320 -0.041 0.000 0.238 43 A C -2.161 175.413 177.584 -0.018 0.000 1.074 43 A CA -0.614 51.406 52.037 -0.028 0.000 0.774 43 A CB -0.516 18.468 19.000 -0.027 0.000 1.015 43 A HN 0.387 nan 8.150 nan 0.000 0.498 44 P HA 0.350 nan 4.420 nan 0.000 0.274 44 P C -0.487 176.847 177.300 0.057 0.000 1.264 44 P CA -0.034 63.070 63.100 0.007 0.000 0.795 44 P CB 0.314 31.963 31.700 -0.084 0.000 1.064 45 R N -0.728 119.864 120.500 0.153 0.000 2.604 45 R HA 0.499 4.815 4.340 -0.041 0.000 0.261 45 R C -1.606 174.865 176.300 0.284 0.000 1.080 45 R CA -0.982 55.225 56.100 0.178 0.000 0.917 45 R CB 0.096 30.441 30.300 0.074 0.000 1.252 45 R HN 0.166 nan 8.270 nan 0.000 0.456 46 L N 2.916 124.292 121.223 0.254 0.000 2.483 46 L HA 0.136 4.452 4.340 -0.041 0.000 0.276 46 L C -0.088 176.789 176.870 0.011 0.000 1.213 46 L CA 0.563 55.454 54.840 0.085 0.000 0.843 46 L CB 0.588 42.705 42.059 0.096 0.000 1.107 46 L HN 0.878 nan 8.230 nan 0.000 0.487 47 L N 3.957 125.152 121.223 -0.046 0.000 2.691 47 L HA 0.331 4.647 4.340 -0.041 0.000 0.185 47 L C -0.420 176.440 176.870 -0.016 0.000 1.081 47 L CA -0.151 54.642 54.840 -0.077 0.000 0.865 47 L CB 0.361 42.348 42.059 -0.121 0.000 1.370 47 L HN 0.386 nan 8.230 nan 0.000 0.488 48 I N 0.103 120.698 120.570 0.042 0.000 2.582 48 I HA 0.325 4.471 4.170 -0.041 0.000 0.292 48 I C -1.083 175.096 176.117 0.103 0.000 1.066 48 I CA -0.608 60.720 61.300 0.047 0.000 1.053 48 I CB 1.524 39.606 38.000 0.136 0.000 1.241 48 I HN 0.059 nan 8.210 nan 0.000 0.421 49 Y N 1.122 121.460 120.300 0.064 0.000 2.630 49 Y HA 0.543 5.068 4.550 -0.041 0.000 0.337 49 Y C 0.259 176.245 175.900 0.143 0.000 1.051 49 Y CA -1.271 56.890 58.100 0.101 0.000 1.121 49 Y CB 0.743 39.246 38.460 0.072 0.000 1.299 49 Y HN 0.631 nan 8.280 nan 0.000 0.498 50 D N 1.227 121.911 120.400 0.473 0.000 2.704 50 D HA -0.292 4.324 4.640 -0.041 0.000 0.232 50 D C 1.178 177.520 176.300 0.070 0.000 1.183 50 D CA 1.612 55.788 54.000 0.292 0.000 0.647 50 D CB -0.817 40.204 40.800 0.369 0.000 1.013 50 D HN 1.344 nan 8.370 nan 0.000 0.415 51 A N -0.526 122.296 122.820 0.004 0.000 3.925 51 A HA -0.399 3.896 4.320 -0.041 0.000 0.247 51 A C 1.527 179.183 177.584 0.119 0.000 0.630 51 A CA 3.064 55.116 52.037 0.026 0.000 1.174 51 A CB -1.687 17.374 19.000 0.101 0.000 1.222 51 A HN 1.339 nan 8.150 nan 0.000 0.676 52 S N -2.168 113.551 115.700 0.032 0.000 3.051 52 S HA 0.420 4.865 4.470 -0.041 0.000 0.250 52 S C -0.411 174.124 174.600 -0.107 0.000 0.906 52 S CA 0.411 58.613 58.200 0.002 0.000 1.234 52 S CB -0.351 62.863 63.200 0.023 0.000 1.175 52 S HN 0.573 nan 8.310 nan 0.000 0.635 53 N N 2.161 120.695 118.700 -0.276 0.000 2.408 53 N HA 0.415 5.131 4.740 -0.041 0.000 0.280 53 N C -0.828 174.379 175.510 -0.505 0.000 1.002 53 N CA -0.422 52.334 53.050 -0.489 0.000 0.907 53 N CB 1.152 39.162 38.487 -0.795 0.000 1.161 53 N HN 0.211 nan 8.380 nan 0.000 0.488 54 R N 1.639 121.992 120.500 -0.245 0.000 2.370 54 R HA 0.296 4.611 4.340 -0.041 0.000 0.309 54 R C 0.029 176.318 176.300 -0.018 0.000 1.059 54 R CA -0.252 55.786 56.100 -0.103 0.000 0.981 54 R CB 0.363 30.647 30.300 -0.026 0.000 0.972 54 R HN 0.635 nan 8.270 nan 0.000 0.437 55 A N 3.020 125.881 122.820 0.068 0.000 2.429 55 A HA 0.049 4.345 4.320 -0.041 0.000 0.242 55 A C 0.138 177.783 177.584 0.102 0.000 1.088 55 A CA 0.007 52.153 52.037 0.182 0.000 0.784 55 A CB 0.219 19.311 19.000 0.154 0.000 1.038 55 A HN 0.685 nan 8.150 nan 0.000 0.501 56 T N 1.220 115.835 114.554 0.102 0.000 2.793 56 T HA 0.410 4.736 4.350 -0.041 0.000 0.289 56 T C 1.328 176.054 174.700 0.045 0.000 0.956 56 T CA 1.375 63.516 62.100 0.067 0.000 1.177 56 T CB -0.096 68.806 68.868 0.057 0.000 0.897 56 T HN 2.050 nan 8.240 nan 0.000 0.533 57 G N 3.446 112.270 108.800 0.040 0.000 2.147 57 G HA2 -0.203 3.733 3.960 -0.041 0.000 0.244 57 G HA3 -0.203 3.733 3.960 -0.041 0.000 0.244 57 G C 0.100 175.018 174.900 0.030 0.000 1.005 57 G CA -0.635 44.485 45.100 0.035 0.000 0.713 57 G HN 0.652 nan 8.290 nan 0.000 0.515 58 I N 1.304 121.888 120.570 0.023 0.000 2.312 58 I HA 0.283 4.429 4.170 -0.041 0.000 0.291 58 I C -1.490 174.671 176.117 0.074 0.000 1.031 58 I CA -3.037 58.261 61.300 -0.004 0.000 1.293 58 I CB 0.607 38.559 38.000 -0.079 0.000 1.403 58 I HN -0.133 nan 8.210 nan 0.000 0.484 59 P HA -0.035 nan 4.420 nan 0.000 0.269 59 P C 0.382 177.811 177.300 0.215 0.000 1.205 59 P CA 0.118 63.332 63.100 0.190 0.000 0.780 59 P CB 0.724 32.572 31.700 0.247 0.000 0.858 60 A N 2.888 125.775 122.820 0.112 0.000 2.238 60 A HA -0.071 4.224 4.320 -0.041 0.000 0.208 60 A C 1.528 179.131 177.584 0.031 0.000 1.177 60 A CA 0.335 52.415 52.037 0.071 0.000 0.804 60 A CB -0.807 18.212 19.000 0.032 0.000 0.823 60 A HN 0.620 nan 8.150 nan 0.000 0.482 61 R N -1.584 118.911 120.500 -0.008 0.000 2.320 61 R HA 0.246 4.562 4.340 -0.041 0.000 0.211 61 R C -1.053 175.055 176.300 -0.319 0.000 0.931 61 R CA -0.078 55.914 56.100 -0.181 0.000 1.071 61 R CB -0.323 29.810 30.300 -0.278 0.000 1.025 61 R HN 0.277 nan 8.270 nan 0.000 0.495 62 F N 1.544 121.443 119.950 -0.085 0.000 2.444 62 F HA 0.384 4.888 4.527 -0.039 0.000 0.342 62 F C 0.036 175.767 175.800 -0.116 0.000 1.121 62 F CA -0.547 57.383 58.000 -0.117 0.000 0.997 62 F CB 2.115 41.065 39.000 -0.083 0.000 1.130 62 F HN 0.083 nan 8.300 nan 0.000 0.454 63 S N 1.871 117.582 115.700 0.018 0.000 2.536 63 S HA 0.880 5.325 4.470 -0.041 0.000 0.271 63 S C -0.806 173.746 174.600 -0.080 0.000 1.134 63 S CA -0.768 57.419 58.200 -0.022 0.000 0.897 63 S CB 1.650 64.831 63.200 -0.033 0.000 1.094 63 S HN 0.905 nan 8.310 nan 0.000 0.473 64 G N 0.759 109.539 108.800 -0.033 0.000 2.432 64 G HA2 0.726 4.662 3.960 -0.041 0.000 0.331 64 G HA3 0.726 4.662 3.960 -0.041 0.000 0.331 64 G C -0.461 174.483 174.900 0.073 0.000 1.170 64 G CA -0.388 44.723 45.100 0.018 0.000 0.943 64 G HN 1.583 nan 8.290 nan 0.000 0.483 65 S N -0.652 115.119 115.700 0.118 0.000 2.651 65 S HA 0.963 5.408 4.470 -0.041 0.000 0.279 65 S C -0.102 174.616 174.600 0.197 0.000 1.148 65 S CA 0.087 58.356 58.200 0.116 0.000 0.837 65 S CB 1.828 65.055 63.200 0.045 0.000 1.138 65 S HN 2.588 nan 8.310 nan 0.000 0.478 66 G N -0.115 108.764 108.800 0.131 0.000 2.406 66 G HA2 0.400 4.336 3.960 -0.041 0.000 0.680 66 G HA3 0.400 4.336 3.960 -0.041 0.000 0.680 66 G C -0.783 174.070 174.900 -0.077 0.000 1.338 66 G CA -0.187 44.916 45.100 0.005 0.000 0.941 66 G HN 1.405 nan 8.290 nan 0.000 0.633 67 S N -1.274 114.111 115.700 -0.525 0.000 2.565 67 S HA 0.823 5.268 4.470 -0.041 0.000 0.269 67 S C 1.129 175.405 174.600 -0.540 0.000 1.153 67 S CA 1.327 59.304 58.200 -0.371 0.000 0.835 67 S CB 1.150 64.262 63.200 -0.148 0.000 1.122 67 S HN 2.859 nan 8.310 nan 0.000 0.462 68 G N 2.020 110.682 108.800 -0.231 0.000 5.059 68 G HA2 -0.386 3.549 3.960 -0.041 0.000 0.336 68 G HA3 -0.386 3.549 3.960 -0.041 0.000 0.336 68 G C 0.988 175.802 174.900 -0.144 0.000 1.364 68 G CA 2.131 47.145 45.100 -0.143 0.000 1.020 68 G HN 1.777 nan 8.290 nan 0.000 0.807 69 T N -2.709 111.682 114.554 -0.271 0.000 2.986 69 T HA 0.471 4.797 4.350 -0.041 0.000 0.264 69 T C 0.451 174.948 174.700 -0.338 0.000 0.964 69 T CA 1.049 63.044 62.100 -0.174 0.000 0.895 69 T CB 0.946 69.777 68.868 -0.062 0.000 1.163 69 T HN 0.453 nan 8.240 nan 0.000 0.517 70 E N 1.083 120.922 120.200 -0.602 0.000 2.073 70 E HA 0.507 4.832 4.350 -0.041 0.000 0.269 70 E C -1.531 174.687 176.600 -0.637 0.000 0.917 70 E CA -0.543 55.601 56.400 -0.427 0.000 0.757 70 E CB 0.510 30.064 29.700 -0.243 0.000 1.111 70 E HN 0.414 nan 8.360 nan 0.000 0.410 71 F N 0.659 120.667 119.950 0.095 0.000 2.556 71 F HA 0.495 4.997 4.527 -0.042 0.000 0.327 71 F C 0.408 176.378 175.800 0.284 0.000 1.059 71 F CA -0.729 57.379 58.000 0.181 0.000 0.953 71 F CB 2.159 41.271 39.000 0.187 0.000 1.227 71 F HN -0.003 nan 8.300 nan 0.000 0.478 72 T N 2.565 117.415 114.554 0.493 0.000 3.143 72 T HA 0.375 4.701 4.350 -0.041 0.000 0.312 72 T C -1.473 173.193 174.700 -0.057 0.000 0.986 72 T CA -0.419 61.803 62.100 0.204 0.000 1.024 72 T CB 1.391 70.305 68.868 0.076 0.000 1.030 72 T HN 0.431 nan 8.240 nan 0.000 0.448 73 L N 3.432 124.329 121.223 -0.542 0.000 2.276 73 L HA 0.694 5.009 4.340 -0.041 0.000 0.286 73 L C -0.352 176.229 176.870 -0.481 0.000 1.061 73 L CA 0.414 54.752 54.840 -0.837 0.000 0.807 73 L CB 1.075 42.139 42.059 -1.658 0.000 1.177 73 L HN 0.666 nan 8.230 nan 0.000 0.429 74 T N 6.593 120.947 114.554 -0.332 0.000 2.809 74 T HA 0.553 4.879 4.350 -0.041 0.000 0.284 74 T C -0.235 174.285 174.700 -0.300 0.000 0.992 74 T CA -0.121 61.818 62.100 -0.267 0.000 0.957 74 T CB 0.614 69.376 68.868 -0.177 0.000 0.942 74 T HN 0.392 nan 8.240 nan 0.000 0.439 75 I N 2.957 123.298 120.570 -0.381 0.000 2.312 75 I HA 0.211 4.357 4.170 -0.041 0.000 0.290 75 I C 1.416 177.324 176.117 -0.350 0.000 1.008 75 I CA -0.451 60.541 61.300 -0.514 0.000 1.226 75 I CB 1.646 39.265 38.000 -0.634 0.000 1.371 75 I HN 0.708 nan 8.210 nan 0.000 0.468 76 S N 2.394 117.913 115.700 -0.301 0.000 2.562 76 S HA 0.077 4.523 4.470 -0.041 0.000 0.221 76 S C 0.704 175.197 174.600 -0.178 0.000 0.975 76 S CA -0.159 57.922 58.200 -0.199 0.000 0.918 76 S CB 0.147 63.255 63.200 -0.154 0.000 0.772 76 S HN 0.586 nan 8.310 nan 0.000 0.531 77 S N 1.064 116.631 115.700 -0.221 0.000 2.325 77 S HA 0.366 4.811 4.470 -0.041 0.000 0.228 77 S C -1.007 173.465 174.600 -0.214 0.000 0.942 77 S CA -0.714 57.382 58.200 -0.174 0.000 1.070 77 S CB -0.058 63.064 63.200 -0.130 0.000 1.232 77 S HN 0.205 nan 8.310 nan 0.000 0.405 78 L N 3.917 125.012 121.223 -0.213 0.000 2.601 78 L HA 0.315 4.630 4.340 -0.041 0.000 0.277 78 L C 0.363 177.118 176.870 -0.192 0.000 1.219 78 L CA 1.353 56.028 54.840 -0.276 0.000 0.915 78 L CB 0.147 42.054 42.059 -0.254 0.000 1.160 78 L HN 0.674 nan 8.230 nan 0.000 0.494 79 Q N 0.665 120.336 119.800 -0.215 0.000 2.365 79 Q HA 0.364 4.679 4.340 -0.041 0.000 0.269 79 Q C 1.100 177.069 176.000 -0.050 0.000 1.061 79 Q CA -0.046 55.706 55.803 -0.085 0.000 0.816 79 Q CB 1.892 30.593 28.738 -0.063 0.000 1.325 79 Q HN 0.679 nan 8.270 nan 0.000 0.446 80 S N 1.246 117.007 115.700 0.101 0.000 2.409 80 S HA -0.307 4.139 4.470 -0.041 0.000 0.237 80 S C 0.990 175.717 174.600 0.211 0.000 1.060 80 S CA 1.958 60.312 58.200 0.257 0.000 1.052 80 S CB -0.195 63.118 63.200 0.188 0.000 0.871 80 S HN 0.668 nan 8.310 nan 0.000 0.465 81 E N 1.633 121.892 120.200 0.098 0.000 2.401 81 E HA -0.050 4.275 4.350 -0.041 0.000 0.199 81 E C 0.964 177.613 176.600 0.081 0.000 1.023 81 E CA 1.089 57.545 56.400 0.094 0.000 0.859 81 E CB -0.318 29.435 29.700 0.088 0.000 0.780 81 E HN 0.636 nan 8.360 nan 0.000 0.523 82 D N -0.632 119.742 120.400 -0.042 0.000 2.349 82 D HA 0.011 4.626 4.640 -0.041 0.000 0.214 82 D C -0.442 175.774 176.300 -0.139 0.000 1.063 82 D CA 0.046 54.022 54.000 -0.039 0.000 0.847 82 D CB 0.001 40.689 40.800 -0.187 0.000 0.933 82 D HN 0.184 nan 8.370 nan 0.000 0.513 83 F N 1.604 121.633 119.950 0.132 0.000 2.423 83 F HA 0.472 4.976 4.527 -0.038 0.000 0.356 83 F C 0.861 176.703 175.800 0.069 0.000 1.170 83 F CA -0.399 57.666 58.000 0.108 0.000 1.163 83 F CB 0.549 39.584 39.000 0.058 0.000 1.318 83 F HN -0.172 nan 8.300 nan 0.000 0.569 84 A N 1.706 124.631 122.820 0.175 0.000 2.493 84 A HA 0.820 5.115 4.320 -0.041 0.000 0.300 84 A C -1.600 175.913 177.584 -0.119 0.000 1.152 84 A CA -0.762 51.252 52.037 -0.038 0.000 0.643 84 A CB 0.926 19.795 19.000 -0.218 0.000 1.316 84 A HN 0.149 nan 8.150 nan 0.000 0.469 85 V N 0.528 120.288 119.914 -0.257 0.000 2.483 85 V HA 0.540 4.636 4.120 -0.041 0.000 0.295 85 V C -1.357 174.441 176.094 -0.493 0.000 1.035 85 V CA -0.190 61.945 62.300 -0.276 0.000 0.896 85 V CB 0.937 32.617 31.823 -0.238 0.000 0.986 85 V HN 0.659 nan 8.190 nan 0.000 0.447 86 Y N 3.645 123.842 120.300 -0.171 0.000 2.364 86 Y HA 0.675 5.199 4.550 -0.043 0.000 0.340 86 Y C -0.626 175.255 175.900 -0.032 0.000 0.975 86 Y CA -0.773 57.346 58.100 0.032 0.000 1.089 86 Y CB 1.627 40.188 38.460 0.168 0.000 1.192 86 Y HN 0.528 nan 8.280 nan 0.000 0.454 87 Y N 1.831 122.427 120.300 0.494 0.000 2.391 87 Y HA 0.541 5.068 4.550 -0.039 0.000 0.341 87 Y C 0.129 176.212 175.900 0.306 0.000 0.965 87 Y CA -1.316 56.997 58.100 0.355 0.000 1.067 87 Y CB 1.475 40.057 38.460 0.202 0.000 1.199 87 Y HN 0.804 nan 8.280 nan 0.000 0.450 88 c N 2.509 121.183 118.600 0.124 0.000 2.349 88 c HA 0.843 5.388 4.570 -0.041 0.000 0.361 88 c C -0.684 173.406 174.090 -0.000 0.000 1.189 88 c CA -0.379 55.712 56.329 -0.397 0.000 2.155 88 c CB 1.605 43.479 42.510 -1.061 0.000 2.336 88 c HN 0.921 nan 8.230 nan 0.000 0.540 89 Q N 1.571 121.296 119.800 -0.126 0.000 2.327 89 Q HA 0.372 4.687 4.340 -0.041 0.000 0.265 89 Q C -1.657 174.244 176.000 -0.165 0.000 0.993 89 Q CA -0.037 55.721 55.803 -0.076 0.000 0.885 89 Q CB 2.136 30.941 28.738 0.111 0.000 1.379 89 Q HN 0.978 nan 8.270 nan 0.000 0.408 90 Q N 2.276 121.964 119.800 -0.186 0.000 2.243 90 Q HA 0.368 4.683 4.340 -0.041 0.000 0.252 90 Q C -0.806 175.155 176.000 -0.066 0.000 0.909 90 Q CA -0.150 55.539 55.803 -0.188 0.000 0.922 90 Q CB 0.531 29.183 28.738 -0.143 0.000 1.215 90 Q HN 0.660 nan 8.270 nan 0.000 0.427 91 Y N -0.776 119.502 120.300 -0.037 0.000 2.721 91 Y HA 0.416 4.941 4.550 -0.041 0.000 0.251 91 Y C 0.338 176.233 175.900 -0.009 0.000 1.136 91 Y CA -0.873 57.209 58.100 -0.030 0.000 1.142 91 Y CB 0.199 38.642 38.460 -0.030 0.000 1.212 91 Y HN 0.759 nan 8.280 nan 0.000 0.565 92 D N 1.505 121.898 120.400 -0.012 0.000 2.097 92 D HA -0.075 4.541 4.640 -0.041 0.000 0.197 92 D C -0.116 176.215 176.300 0.051 0.000 0.984 92 D CA 1.225 55.256 54.000 0.051 0.000 0.826 92 D CB 0.477 41.373 40.800 0.160 0.000 0.973 92 D HN 0.284 nan 8.370 nan 0.000 0.460 93 K N -0.979 119.461 120.400 0.067 0.000 2.469 93 K HA 0.235 4.530 4.320 -0.041 0.000 0.254 93 K C -1.601 175.078 176.600 0.132 0.000 0.939 93 K CA -0.716 55.632 56.287 0.101 0.000 0.812 93 K CB 1.977 34.525 32.500 0.080 0.000 1.301 93 K HN -0.090 nan 8.250 nan 0.000 0.433 94 W N 5.936 127.225 121.300 -0.018 0.000 2.261 94 W HA 0.331 4.967 4.660 -0.040 0.000 0.323 94 W C -1.824 174.682 176.519 -0.022 0.000 1.243 94 W CA -1.139 56.192 57.345 -0.024 0.000 1.210 94 W CB 0.581 30.028 29.460 -0.023 0.000 1.149 94 W HN 0.449 nan 8.180 nan 0.000 0.562 95 P HA 0.225 nan 4.420 nan 0.000 0.276 95 P C -1.073 175.907 177.300 -0.534 0.000 1.261 95 P CA -0.362 62.055 63.100 -1.138 0.000 0.800 95 P CB 0.946 31.997 31.700 -1.082 0.000 1.066 96 L N 0.903 121.828 121.223 -0.496 0.000 2.367 96 L HA 0.371 4.687 4.340 -0.041 0.000 0.275 96 L C 0.866 177.493 176.870 -0.405 0.000 1.129 96 L CA -0.056 54.564 54.840 -0.366 0.000 0.839 96 L CB 0.446 42.300 42.059 -0.342 0.000 1.133 96 L HN 0.509 nan 8.230 nan 0.000 0.453 97 T N -0.787 113.526 114.554 -0.402 0.000 2.886 97 T HA 0.651 4.976 4.350 -0.041 0.000 0.292 97 T C -0.581 173.882 174.700 -0.396 0.000 1.012 97 T CA -0.686 61.223 62.100 -0.319 0.000 0.982 97 T CB 1.262 70.032 68.868 -0.163 0.000 1.018 97 T HN 0.137 nan 8.240 nan 0.000 0.451 98 F N 0.864 120.783 119.950 -0.051 0.000 2.450 98 F HA 0.699 5.201 4.527 -0.040 0.000 0.328 98 F C 1.557 177.375 175.800 0.030 0.000 1.068 98 F CA -0.493 57.499 58.000 -0.012 0.000 1.007 98 F CB 0.846 39.816 39.000 -0.050 0.000 1.251 98 F HN 0.969 nan 8.300 nan 0.000 0.492 99 G N -0.039 108.933 108.800 0.286 0.000 2.479 99 G HA2 0.347 4.282 3.960 -0.041 0.000 0.275 99 G HA3 0.347 4.282 3.960 -0.041 0.000 0.275 99 G C 0.941 176.018 174.900 0.296 0.000 1.421 99 G CA -0.113 45.126 45.100 0.231 0.000 1.059 99 G HN 0.898 nan 8.290 nan 0.000 0.535 100 G N -2.104 106.840 108.800 0.240 0.000 2.939 100 G HA2 0.533 4.468 3.960 -0.041 0.000 0.216 100 G HA3 0.533 4.468 3.960 -0.041 0.000 0.216 100 G C 0.762 175.797 174.900 0.225 0.000 1.125 100 G CA 0.847 46.084 45.100 0.230 0.000 0.766 100 G HN 1.981 nan 8.290 nan 0.000 0.541 101 G N -1.254 107.627 108.800 0.135 0.000 2.697 101 G HA2 0.195 4.130 3.960 -0.041 0.000 0.686 101 G HA3 0.195 4.130 3.960 -0.041 0.000 0.686 101 G C -0.709 174.184 174.900 -0.011 0.000 1.179 101 G CA -0.377 44.632 45.100 -0.151 0.000 0.765 101 G HN 0.550 nan 8.290 nan 0.000 0.649 102 T N 1.791 116.350 114.554 0.008 0.000 2.864 102 T HA 0.500 4.825 4.350 -0.041 0.000 0.299 102 T C 0.285 175.046 174.700 0.102 0.000 1.011 102 T CA -0.536 61.617 62.100 0.088 0.000 0.975 102 T CB 1.408 70.362 68.868 0.145 0.000 0.962 102 T HN 0.741 nan 8.240 nan 0.000 0.448 103 K N 2.869 123.318 120.400 0.083 0.000 2.322 103 K HA 0.450 4.746 4.320 -0.041 0.000 0.283 103 K C -0.653 176.052 176.600 0.175 0.000 1.042 103 K CA -0.425 55.928 56.287 0.110 0.000 0.958 103 K CB 0.532 33.085 32.500 0.090 0.000 0.984 103 K HN 0.307 nan 8.250 nan 0.000 0.473 104 V N 5.454 125.516 119.914 0.247 0.000 2.311 104 V HA 0.189 4.285 4.120 -0.041 0.000 0.275 104 V C 0.039 176.388 176.094 0.426 0.000 1.022 104 V CA -0.620 61.860 62.300 0.301 0.000 0.830 104 V CB 0.686 32.680 31.823 0.285 0.000 1.012 104 V HN 0.829 nan 8.190 nan 0.000 0.452 105 E N 5.347 125.742 120.200 0.324 0.000 2.232 105 E HA 0.551 4.876 4.350 -0.041 0.000 0.264 105 E C -0.573 176.093 176.600 0.110 0.000 0.973 105 E CA -0.533 55.999 56.400 0.220 0.000 0.849 105 E CB 2.141 31.976 29.700 0.225 0.000 1.198 105 E HN 0.487 nan 8.360 nan 0.000 0.407 106 I N 0.589 121.052 120.570 -0.178 0.000 4.088 106 I HA 0.299 4.444 4.170 -0.041 0.000 0.239 106 I C 0.556 176.563 176.117 -0.184 0.000 1.479 106 I CA -0.787 60.296 61.300 -0.361 0.000 0.897 106 I CB 0.349 37.915 38.000 -0.723 0.000 1.709 106 I HN 0.267 nan 8.210 nan 0.000 0.750 107 K N 0.338 120.507 120.400 -0.384 0.000 2.482 107 K HA 0.493 4.788 4.320 -0.041 0.000 0.257 107 K C -0.402 175.794 176.600 -0.674 0.000 0.969 107 K CA -0.640 55.364 56.287 -0.472 0.000 0.842 107 K CB 2.983 35.386 32.500 -0.162 0.000 1.359 107 K HN 0.452 nan 8.250 nan 0.000 0.441 108 R N -0.149 119.974 120.500 -0.628 0.000 5.328 108 R HA 0.144 4.460 4.340 -0.041 0.000 0.106 108 R C -0.974 175.244 176.300 -0.136 0.000 1.206 108 R CA 0.978 56.834 56.100 -0.408 0.000 0.839 108 R CB 0.167 30.146 30.300 -0.536 0.000 1.258 108 R HN 0.683 nan 8.270 nan 0.000 0.391 109 T N 0.976 115.521 114.554 -0.015 0.000 4.054 109 T HA 0.558 4.883 4.350 -0.041 0.000 0.353 109 T C -0.543 174.235 174.700 0.131 0.000 0.979 109 T CA -0.059 62.127 62.100 0.143 0.000 1.047 109 T CB 0.271 69.346 68.868 0.345 0.000 1.121 109 T HN 0.689 nan 8.240 nan 0.000 0.469 110 V N 2.020 122.007 119.914 0.121 0.000 6.316 110 V HA 1.089 5.185 4.120 -0.041 0.000 0.299 110 V C 0.421 176.596 176.094 0.135 0.000 1.651 110 V CA 0.186 62.593 62.300 0.179 0.000 0.664 110 V CB 0.579 32.493 31.823 0.152 0.000 1.471 110 V HN 1.919 nan 8.190 nan 0.000 0.398 111 A N -0.959 121.938 122.820 0.128 0.000 3.395 111 A HA 0.862 5.158 4.320 -0.041 0.000 0.068 111 A C 0.513 178.103 177.584 0.011 0.000 1.344 111 A CA 0.944 53.014 52.037 0.056 0.000 1.552 111 A CB -1.006 18.017 19.000 0.039 0.000 1.391 111 A HN 2.943 nan 8.150 nan 0.000 0.618 112 A N -0.762 122.054 122.820 -0.008 0.000 3.810 112 A HA 0.325 4.620 4.320 -0.041 0.000 0.239 112 A C -2.843 174.588 177.584 -0.254 0.000 1.198 112 A CA 0.276 52.236 52.037 -0.128 0.000 0.765 112 A CB -2.081 16.789 19.000 -0.217 0.000 1.007 112 A HN 1.064 nan 8.150 nan 0.000 0.403 113 P HA 0.426 nan 4.420 nan 0.000 0.273 113 P C 0.094 177.199 177.300 -0.326 0.000 1.531 113 P CA 0.231 62.930 63.100 -0.668 0.000 1.027 113 P CB 1.106 31.920 31.700 -1.476 0.000 1.387 114 S N 2.295 117.915 115.700 -0.134 0.000 2.617 114 S HA 0.208 4.653 4.470 -0.041 0.000 0.269 114 S C 0.669 175.401 174.600 0.220 0.000 1.292 114 S CA -0.554 57.643 58.200 -0.006 0.000 1.010 114 S CB 0.686 63.822 63.200 -0.106 0.000 0.944 114 S HN 0.127 nan 8.310 nan 0.000 0.536 115 V N 5.046 125.061 119.914 0.168 0.000 3.164 115 V HA 0.255 4.350 4.120 -0.041 0.000 0.388 115 V C 0.158 176.368 176.094 0.193 0.000 1.279 115 V CA -0.321 62.041 62.300 0.103 0.000 1.426 115 V CB -2.145 29.702 31.823 0.041 0.000 1.330 115 V HN 0.779 nan 8.190 nan 0.000 0.511 121 S N 0.522 116.245 115.700 0.039 0.000 3.914 121 S HA -0.054 4.392 4.470 -0.041 0.000 0.674 121 S C -0.124 174.496 174.600 0.033 0.000 1.528 121 S CA 0.384 58.624 58.200 0.067 0.000 1.636 121 S CB -0.919 62.306 63.200 0.042 0.000 0.356 121 S HN 1.378 nan 8.310 nan 0.000 1.280 122 D N 1.281 121.690 120.400 0.015 0.000 3.269 122 D HA 0.113 4.728 4.640 -0.041 0.000 0.103 122 D C 0.164 176.439 176.300 -0.043 0.000 0.912 122 D CA 2.069 56.056 54.000 -0.021 0.000 0.458 122 D CB 0.089 40.880 40.800 -0.013 0.000 0.932 122 D HN 0.866 nan 8.370 nan 0.000 0.420 123 E N 0.215 120.370 120.200 -0.074 0.000 2.233 123 E HA 0.367 4.692 4.350 -0.041 0.000 0.223 123 E C -1.289 175.260 176.600 -0.084 0.000 1.048 123 E CA -0.933 55.415 56.400 -0.088 0.000 0.883 123 E CB 0.299 29.916 29.700 -0.138 0.000 1.925 123 E HN 0.445 nan 8.360 nan 0.000 0.460 124 Q N 0.550 120.296 119.800 -0.090 0.000 2.327 124 Q HA 0.403 4.719 4.340 -0.041 0.000 0.270 124 Q C -0.368 175.592 176.000 -0.067 0.000 1.022 124 Q CA -0.589 55.176 55.803 -0.062 0.000 0.773 124 Q CB 2.020 30.737 28.738 -0.035 0.000 1.251 124 Q HN 0.604 nan 8.270 nan 0.000 0.457 125 L N 2.547 123.735 121.223 -0.057 0.000 2.240 125 L HA -0.053 4.262 4.340 -0.041 0.000 0.211 125 L C 0.902 177.766 176.870 -0.009 0.000 1.106 125 L CA 1.226 56.050 54.840 -0.026 0.000 0.793 125 L CB 0.000 42.043 42.059 -0.027 0.000 0.927 125 L HN 0.594 nan 8.230 nan 0.000 0.446 126 K N -0.290 120.100 120.400 -0.016 0.000 2.146 126 K HA 0.346 4.642 4.320 -0.041 0.000 0.220 126 K C -0.497 176.102 176.600 -0.002 0.000 1.227 126 K CA 0.164 56.447 56.287 -0.008 0.000 1.185 126 K CB -0.219 32.274 32.500 -0.011 0.000 1.333 126 K HN 0.050 nan 8.250 nan 0.000 0.242 127 S N -0.282 115.422 115.700 0.008 0.000 2.803 127 S HA -0.003 4.442 4.470 -0.041 0.000 0.410 127 S C 0.621 175.245 174.600 0.039 0.000 0.698 127 S CA -0.332 57.878 58.200 0.017 0.000 1.379 127 S CB -0.604 62.602 63.200 0.011 0.000 1.354 127 S HN 0.721 nan 8.310 nan 0.000 0.441 128 G N 0.776 109.609 108.800 0.055 0.000 2.744 128 G HA2 0.264 4.200 3.960 -0.041 0.000 0.211 128 G HA3 0.264 4.200 3.960 -0.041 0.000 0.211 128 G C 0.629 175.619 174.900 0.149 0.000 1.146 128 G CA 0.820 45.983 45.100 0.105 0.000 0.787 128 G HN 1.151 nan 8.290 nan 0.000 0.534 129 T N -0.881 113.724 114.554 0.085 0.000 2.855 129 T HA 0.540 4.866 4.350 -0.041 0.000 0.314 129 T C -0.102 174.637 174.700 0.065 0.000 1.077 129 T CA 0.109 62.255 62.100 0.076 0.000 1.095 129 T CB 1.881 70.770 68.868 0.034 0.000 0.987 129 T HN 0.651 nan 8.240 nan 0.000 0.546 130 A N 1.314 124.171 122.820 0.063 0.000 2.427 130 A HA 0.675 4.971 4.320 -0.041 0.000 0.298 130 A C -0.361 177.205 177.584 -0.030 0.000 1.036 130 A CA -0.825 51.213 52.037 0.003 0.000 0.701 130 A CB 1.732 20.771 19.000 0.065 0.000 1.250 130 A HN 0.798 nan 8.150 nan 0.000 0.412 131 S N 0.372 116.032 115.700 -0.067 0.000 2.547 131 S HA 0.708 5.153 4.470 -0.041 0.000 0.281 131 S C -0.901 173.629 174.600 -0.116 0.000 1.118 131 S CA -0.473 57.675 58.200 -0.087 0.000 0.947 131 S CB 1.784 64.958 63.200 -0.044 0.000 1.053 131 S HN 0.916 nan 8.310 nan 0.000 0.482 132 V N 3.070 122.875 119.914 -0.181 0.000 2.709 132 V HA 0.890 4.985 4.120 -0.041 0.000 0.308 132 V C -0.374 175.750 176.094 0.049 0.000 1.062 132 V CA -0.773 61.432 62.300 -0.157 0.000 0.901 132 V CB 1.520 33.090 31.823 -0.422 0.000 1.003 132 V HN 0.820 nan 8.190 nan 0.000 0.425 133 V N 0.289 120.347 119.914 0.239 0.000 3.188 133 V HA 0.860 4.955 4.120 -0.041 0.000 0.305 133 V C -0.362 175.885 176.094 0.254 0.000 1.232 133 V CA -1.046 61.464 62.300 0.351 0.000 1.043 133 V CB 1.440 33.373 31.823 0.183 0.000 1.068 133 V HN 1.397 nan 8.190 nan 0.000 0.439 134 c N 2.415 121.101 118.600 0.143 0.000 4.247 134 c HA 0.056 4.601 4.570 -0.041 0.000 0.336 134 c C -0.704 173.416 174.090 0.051 0.000 0.976 134 c CA 0.350 56.706 56.329 0.046 0.000 2.854 134 c CB -2.553 39.864 42.510 -0.155 0.000 1.232 134 c HN 2.024 nan 8.230 nan 0.000 0.626 135 L N 2.291 123.535 121.223 0.034 0.000 2.354 135 L HA 1.040 5.356 4.340 -0.041 0.000 0.269 135 L C -0.821 176.051 176.870 0.002 0.000 1.005 135 L CA -0.494 54.371 54.840 0.042 0.000 0.819 135 L CB 0.947 43.051 42.059 0.074 0.000 1.311 135 L HN 0.157 nan 8.230 nan 0.000 0.423 136 L N 3.404 124.627 121.223 0.000 0.000 2.298 136 L HA 0.515 4.831 4.340 -0.041 0.000 0.284 136 L C -0.177 176.762 176.870 0.116 0.000 1.013 136 L CA 0.019 54.816 54.840 -0.072 0.000 0.824 136 L CB 1.088 42.950 42.059 -0.329 0.000 1.221 136 L HN 0.752 nan 8.230 nan 0.000 0.418 137 N N 3.543 122.287 118.700 0.073 0.000 2.425 137 N HA 0.192 4.907 4.740 -0.041 0.000 0.268 137 N C -0.659 174.943 175.510 0.154 0.000 0.991 137 N CA -0.219 52.901 53.050 0.117 0.000 0.931 137 N CB 0.761 39.273 38.487 0.041 0.000 1.130 137 N HN 0.519 nan 8.380 nan 0.000 0.493 138 N N 1.960 120.775 118.700 0.191 0.000 2.753 138 N HA -0.200 4.516 4.740 -0.041 0.000 0.252 138 N C -1.298 174.311 175.510 0.166 0.000 1.071 138 N CA 0.823 53.934 53.050 0.102 0.000 0.690 138 N CB -1.653 36.851 38.487 0.028 0.000 0.906 138 N HN 0.548 nan 8.380 nan 0.000 0.552 139 F N -1.717 118.268 119.950 0.058 0.000 2.631 139 F HA 0.854 5.357 4.527 -0.040 0.000 0.328 139 F C -0.701 175.253 175.800 0.256 0.000 1.067 139 F CA -1.245 56.815 58.000 0.101 0.000 0.969 139 F CB 1.598 40.629 39.000 0.052 0.000 1.332 139 F HN 0.001 nan 8.300 nan 0.000 0.490 140 Y N 1.146 121.566 120.300 0.200 0.000 2.521 140 Y HA 0.514 5.054 4.550 -0.017 0.000 0.328 140 Y C -3.035 172.988 175.900 0.204 0.000 1.151 140 Y CA -1.977 56.209 58.100 0.143 0.000 1.054 140 Y CB 2.279 40.744 38.460 0.008 0.000 1.338 140 Y HN 0.463 nan 8.280 nan 0.000 0.453 141 P HA 0.287 nan 4.420 nan 0.000 0.293 141 P C 0.308 177.452 177.300 -0.260 0.000 1.298 141 P CA -0.219 62.389 63.100 -0.820 0.000 0.757 141 P CB 0.808 32.192 31.700 -0.526 0.000 1.262 142 R N -0.036 120.224 120.500 -0.401 0.000 2.090 142 R HA -0.067 4.249 4.340 -0.041 0.000 0.228 142 R C 0.105 176.353 176.300 -0.086 0.000 1.110 142 R CA 0.720 56.488 56.100 -0.553 0.000 0.973 142 R CB -0.490 29.232 30.300 -0.963 0.000 0.869 142 R HN 0.624 nan 8.270 nan 0.000 0.440 143 E N 0.650 120.803 120.200 -0.079 0.000 2.585 143 E HA 0.199 4.525 4.350 -0.041 0.000 0.252 143 E C -0.981 175.647 176.600 0.047 0.000 0.981 143 E CA 0.269 56.659 56.400 -0.016 0.000 0.943 143 E CB 0.723 30.403 29.700 -0.033 0.000 0.923 143 E HN 0.233 nan 8.360 nan 0.000 0.486 144 A N 3.619 126.455 122.820 0.027 0.000 2.549 144 A HA 0.587 4.883 4.320 -0.041 0.000 0.297 144 A C -1.181 176.419 177.584 0.027 0.000 1.061 144 A CA -1.235 50.792 52.037 -0.015 0.000 0.690 144 A CB 1.536 20.431 19.000 -0.175 0.000 1.287 144 A HN 0.529 nan 8.150 nan 0.000 0.402 145 K N 0.804 121.281 120.400 0.128 0.000 2.450 145 K HA 0.602 4.898 4.320 -0.041 0.000 0.257 145 K C -1.306 175.293 176.600 -0.002 0.000 0.953 145 K CA -0.540 55.833 56.287 0.144 0.000 0.844 145 K CB 2.395 35.059 32.500 0.273 0.000 1.103 145 K HN 0.445 nan 8.250 nan 0.000 0.429 146 V N 3.567 123.437 119.914 -0.073 0.000 2.531 146 V HA 0.380 4.476 4.120 -0.041 0.000 0.301 146 V C -1.311 174.672 176.094 -0.184 0.000 1.034 146 V CA -0.273 61.907 62.300 -0.200 0.000 0.865 146 V CB 1.714 33.376 31.823 -0.268 0.000 0.995 146 V HN 0.766 nan 8.190 nan 0.000 0.424 147 Q N 4.236 123.896 119.800 -0.234 0.000 2.484 147 Q HA 0.539 4.855 4.340 -0.041 0.000 0.285 147 Q C -1.924 173.932 176.000 -0.240 0.000 1.097 147 Q CA -0.584 55.133 55.803 -0.143 0.000 0.802 147 Q CB 3.116 31.847 28.738 -0.010 0.000 1.444 147 Q HN 0.767 nan 8.270 nan 0.000 0.429 148 W N 1.333 122.635 121.300 0.004 0.000 2.632 148 W HA 0.378 5.015 4.660 -0.039 0.000 0.328 148 W C -0.320 176.192 176.519 -0.013 0.000 1.044 148 W CA -0.675 56.676 57.345 0.011 0.000 1.225 148 W CB 1.150 30.632 29.460 0.038 0.000 1.396 148 W HN 0.340 nan 8.180 nan 0.000 0.499 149 K N 2.441 122.969 120.400 0.213 0.000 2.363 149 K HA 0.283 4.578 4.320 -0.041 0.000 0.289 149 K C -0.896 175.702 176.600 -0.004 0.000 1.063 149 K CA -0.022 56.300 56.287 0.058 0.000 0.967 149 K CB 0.389 32.881 32.500 -0.014 0.000 0.987 149 K HN 0.442 nan 8.250 nan 0.000 0.473 150 V N 6.404 126.276 119.914 -0.070 0.000 2.240 150 V HA 0.099 4.194 4.120 -0.041 0.000 0.265 150 V C 0.366 176.250 176.094 -0.350 0.000 1.073 150 V CA -0.236 61.949 62.300 -0.192 0.000 0.857 150 V CB 0.056 31.837 31.823 -0.071 0.000 1.114 150 V HN 1.106 nan 8.190 nan 0.000 0.469 151 D N 3.180 123.195 120.400 -0.641 0.000 3.598 151 D HA -0.221 4.395 4.640 -0.041 0.000 0.217 151 D C 0.959 177.075 176.300 -0.307 0.000 1.006 151 D CA 2.190 55.846 54.000 -0.573 0.000 2.236 151 D CB -0.479 40.099 40.800 -0.369 0.000 1.213 151 D HN 0.688 nan 8.370 nan 0.000 0.510 152 N N -0.363 118.222 118.700 -0.191 0.000 1.952 152 N HA 0.448 5.163 4.740 -0.041 0.000 0.231 152 N C -0.328 175.136 175.510 -0.077 0.000 1.378 152 N CA 0.451 53.433 53.050 -0.113 0.000 0.828 152 N CB 2.157 40.601 38.487 -0.072 0.000 1.097 152 N HN 0.319 nan 8.380 nan 0.000 0.476 153 A N 0.552 123.326 122.820 -0.076 0.000 2.556 153 A HA 0.626 4.921 4.320 -0.041 0.000 0.294 153 A C -0.995 176.577 177.584 -0.021 0.000 1.091 153 A CA -0.648 51.367 52.037 -0.037 0.000 0.704 153 A CB 0.884 19.867 19.000 -0.028 0.000 1.300 153 A HN 0.113 nan 8.150 nan 0.000 0.406 154 L N 0.667 121.895 121.223 0.009 0.000 2.535 154 L HA 0.251 4.566 4.340 -0.041 0.000 0.301 154 L C 0.317 177.208 176.870 0.034 0.000 1.275 154 L CA 1.540 56.404 54.840 0.041 0.000 0.843 154 L CB 0.170 42.253 42.059 0.041 0.000 1.094 154 L HN 0.900 nan 8.230 nan 0.000 0.532 155 Q N 1.683 121.520 119.800 0.063 0.000 2.687 155 Q HA 0.168 4.484 4.340 -0.041 0.000 0.295 155 Q C -1.208 174.834 176.000 0.071 0.000 0.920 155 Q CA -0.658 55.173 55.803 0.046 0.000 0.766 155 Q CB 1.695 30.445 28.738 0.020 0.000 1.467 155 Q HN 0.735 nan 8.270 nan 0.000 0.415 156 S N 0.408 116.138 115.700 0.051 0.000 2.780 156 S HA 0.118 4.563 4.470 -0.041 0.000 0.339 156 S C 0.491 175.125 174.600 0.056 0.000 1.183 156 S CA 0.798 59.032 58.200 0.056 0.000 1.358 156 S CB -0.812 62.410 63.200 0.036 0.000 1.167 156 S HN 0.565 nan 8.310 nan 0.000 0.556 157 G N 5.051 113.922 108.800 0.118 0.000 2.909 157 G HA2 0.003 3.938 3.960 -0.041 0.000 0.269 157 G HA3 0.003 3.938 3.960 -0.041 0.000 0.269 157 G C 0.815 175.736 174.900 0.036 0.000 0.726 157 G CA -0.046 45.125 45.100 0.118 0.000 2.082 157 G HN 0.961 nan 8.290 nan 0.000 0.588 158 N N 0.324 119.001 118.700 -0.037 0.000 1.775 158 N HA -0.363 4.352 4.740 -0.041 0.000 0.130 158 N C 1.835 177.356 175.510 0.018 0.000 0.499 158 N CA 2.215 55.251 53.050 -0.022 0.000 0.818 158 N CB -0.270 38.180 38.487 -0.062 0.000 0.761 158 N HN 0.608 nan 8.380 nan 0.000 1.343 159 S N -0.597 115.128 115.700 0.042 0.000 2.600 159 S HA 0.130 4.575 4.470 -0.041 0.000 0.265 159 S C -0.023 174.629 174.600 0.087 0.000 1.325 159 S CA -0.087 58.156 58.200 0.071 0.000 1.002 159 S CB 1.475 64.735 63.200 0.100 0.000 0.921 159 S HN 0.394 nan 8.310 nan 0.000 0.554 160 Q N -1.103 118.740 119.800 0.072 0.000 2.479 160 Q HA -0.136 4.179 4.340 -0.041 0.000 0.282 160 Q C -0.514 175.529 176.000 0.072 0.000 1.279 160 Q CA 1.339 57.178 55.803 0.060 0.000 0.815 160 Q CB -2.653 26.112 28.738 0.045 0.000 1.204 160 Q HN 1.003 nan 8.270 nan 0.000 0.444 161 E N -0.368 119.884 120.200 0.085 0.000 2.359 161 E HA 0.717 5.042 4.350 -0.041 0.000 0.255 161 E C -0.022 176.621 176.600 0.073 0.000 1.191 161 E CA -0.751 55.704 56.400 0.091 0.000 0.952 161 E CB 0.775 30.539 29.700 0.106 0.000 1.152 161 E HN 0.098 nan 8.360 nan 0.000 0.496 162 S N -0.879 114.868 115.700 0.077 0.000 2.569 162 S HA 0.625 5.070 4.470 -0.041 0.000 0.280 162 S C -1.498 173.151 174.600 0.081 0.000 1.111 162 S CA -0.753 57.489 58.200 0.070 0.000 0.887 162 S CB 1.174 64.413 63.200 0.066 0.000 1.095 162 S HN 0.667 nan 8.310 nan 0.000 0.476 163 V N 1.412 121.370 119.914 0.073 0.000 2.588 163 V HA 0.789 4.884 4.120 -0.041 0.000 0.304 163 V C 0.302 176.451 176.094 0.092 0.000 1.042 163 V CA -0.759 61.593 62.300 0.086 0.000 0.877 163 V CB 0.756 32.607 31.823 0.046 0.000 0.996 163 V HN 0.953 nan 8.190 nan 0.000 0.425 164 T N 0.933 115.550 114.554 0.106 0.000 2.860 164 T HA 0.375 4.701 4.350 -0.041 0.000 0.299 164 T C 0.122 174.894 174.700 0.121 0.000 1.045 164 T CA -0.350 61.802 62.100 0.087 0.000 1.071 164 T CB 0.943 69.847 68.868 0.060 0.000 0.985 164 T HN 0.804 nan 8.240 nan 0.000 0.537 165 E N 0.947 121.195 120.200 0.081 0.000 2.392 165 E HA 0.068 4.393 4.350 -0.041 0.000 0.259 165 E C 0.295 176.886 176.600 -0.016 0.000 1.108 165 E CA -0.242 56.208 56.400 0.084 0.000 0.916 165 E CB 0.481 30.211 29.700 0.050 0.000 0.989 165 E HN 0.746 nan 8.360 nan 0.000 0.432 166 Q N 1.430 121.159 119.800 -0.118 0.000 2.339 166 Q HA -0.137 4.178 4.340 -0.041 0.000 0.308 166 Q C -0.646 175.209 176.000 -0.242 0.000 1.097 166 Q CA 0.477 56.048 55.803 -0.387 0.000 1.007 166 Q CB 0.191 28.687 28.738 -0.403 0.000 1.051 166 Q HN 0.289 nan 8.270 nan 0.000 0.381 167 D N 0.973 121.225 120.400 -0.247 0.000 2.455 167 D HA -0.042 4.574 4.640 -0.041 0.000 0.241 167 D C 0.715 176.927 176.300 -0.147 0.000 1.138 167 D CA 0.435 54.343 54.000 -0.154 0.000 0.877 167 D CB 0.829 41.549 40.800 -0.133 0.000 1.187 167 D HN 0.549 nan 8.370 nan 0.000 0.451 168 S N 2.611 118.251 115.700 -0.100 0.000 2.607 168 S HA -0.044 4.402 4.470 -0.041 0.000 0.224 168 S C 1.455 176.005 174.600 -0.084 0.000 0.969 168 S CA 0.293 58.440 58.200 -0.089 0.000 0.927 168 S CB 0.117 63.285 63.200 -0.053 0.000 0.772 168 S HN 0.497 nan 8.310 nan 0.000 0.533 169 K N 1.362 121.711 120.400 -0.086 0.000 2.262 169 K HA 0.057 4.353 4.320 -0.041 0.000 0.200 169 K C 1.206 177.747 176.600 -0.098 0.000 1.058 169 K CA 1.160 57.402 56.287 -0.076 0.000 0.974 169 K CB 0.296 32.762 32.500 -0.056 0.000 0.910 169 K HN 0.454 nan 8.250 nan 0.000 0.484 170 D N -1.713 118.615 120.400 -0.120 0.000 2.520 170 D HA 0.064 4.679 4.640 -0.041 0.000 0.223 170 D C -0.361 175.816 176.300 -0.206 0.000 1.186 170 D CA 0.135 54.051 54.000 -0.140 0.000 0.821 170 D CB 0.744 41.481 40.800 -0.106 0.000 1.072 170 D HN -0.024 nan 8.370 nan 0.000 0.518 171 S N -0.094 115.460 115.700 -0.243 0.000 3.672 171 S HA -0.132 4.313 4.470 -0.041 0.000 0.319 171 S C 0.320 174.677 174.600 -0.405 0.000 1.151 171 S CA 0.982 58.974 58.200 -0.346 0.000 0.911 171 S CB -2.284 60.680 63.200 -0.393 0.000 0.939 171 S HN 0.772 nan 8.310 nan 0.000 0.524 172 T N -0.709 113.645 114.554 -0.332 0.000 2.912 172 T HA 0.741 5.066 4.350 -0.041 0.000 0.280 172 T C -0.194 174.212 174.700 -0.490 0.000 0.989 172 T CA -0.640 61.264 62.100 -0.326 0.000 0.995 172 T CB 0.952 69.727 68.868 -0.155 0.000 1.077 172 T HN 0.206 nan 8.240 nan 0.000 0.531 173 Y N -0.460 119.601 120.300 -0.399 0.000 2.457 173 Y HA 0.614 5.143 4.550 -0.035 0.000 0.333 173 Y C 0.545 176.182 175.900 -0.438 0.000 1.119 173 Y CA -0.889 56.903 58.100 -0.514 0.000 1.143 173 Y CB 2.230 40.183 38.460 -0.845 0.000 1.230 173 Y HN 0.653 nan 8.280 nan 0.000 0.469 174 S N 2.544 118.291 115.700 0.078 0.000 2.536 174 S HA 0.684 5.130 4.470 -0.041 0.000 0.287 174 S C -1.655 173.125 174.600 0.299 0.000 1.101 174 S CA -0.762 57.595 58.200 0.262 0.000 0.950 174 S CB 1.669 64.957 63.200 0.147 0.000 1.056 174 S HN 0.580 nan 8.310 nan 0.000 0.481 175 L N 2.808 124.240 121.223 0.349 0.000 2.470 175 L HA 0.719 5.034 4.340 -0.041 0.000 0.268 175 L C -0.743 176.206 176.870 0.131 0.000 0.964 175 L CA -0.210 54.771 54.840 0.235 0.000 0.839 175 L CB 1.866 44.104 42.059 0.298 0.000 1.276 175 L HN 0.750 nan 8.230 nan 0.000 0.403 176 S N 2.770 118.536 115.700 0.109 0.000 2.472 176 S HA 0.722 5.168 4.470 -0.041 0.000 0.303 176 S C -0.670 173.998 174.600 0.114 0.000 1.099 176 S CA -0.515 57.745 58.200 0.099 0.000 1.077 176 S CB 1.875 65.134 63.200 0.099 0.000 1.031 176 S HN 0.645 nan 8.310 nan 0.000 0.487 177 S N 1.714 117.502 115.700 0.147 0.000 2.503 177 S HA 0.724 5.169 4.470 -0.041 0.000 0.301 177 S C -1.007 173.841 174.600 0.414 0.000 1.087 177 S CA -0.490 57.858 58.200 0.247 0.000 1.042 177 S CB 1.261 64.588 63.200 0.211 0.000 1.043 177 S HN 0.841 nan 8.310 nan 0.000 0.489 178 T N 5.005 119.753 114.554 0.323 0.000 2.892 178 T HA 0.285 4.611 4.350 -0.041 0.000 0.311 178 T C -0.761 173.904 174.700 -0.059 0.000 1.033 178 T CA -0.432 61.763 62.100 0.159 0.000 0.991 178 T CB 0.832 69.747 68.868 0.078 0.000 0.981 178 T HN 0.439 nan 8.240 nan 0.000 0.457 179 L N 4.911 125.857 121.223 -0.463 0.000 2.415 179 L HA 0.240 4.556 4.340 -0.041 0.000 0.269 179 L C 1.168 177.828 176.870 -0.350 0.000 1.244 179 L CA 0.404 54.810 54.840 -0.723 0.000 1.113 179 L CB -0.776 40.414 42.059 -1.448 0.000 1.352 179 L HN 0.662 nan 8.230 nan 0.000 0.433 180 T N 3.368 117.812 114.554 -0.184 0.000 3.434 180 T HA 0.011 4.336 4.350 -0.041 0.000 0.249 180 T C 1.931 176.592 174.700 -0.065 0.000 1.050 180 T CA 0.391 62.437 62.100 -0.090 0.000 0.952 180 T CB -0.748 68.096 68.868 -0.040 0.000 1.046 180 T HN 0.656 nan 8.240 nan 0.000 0.590 181 L N 0.201 121.364 121.223 -0.101 0.000 2.114 181 L HA -0.265 4.050 4.340 -0.041 0.000 0.245 181 L C 0.945 177.830 176.870 0.025 0.000 1.114 181 L CA 1.727 56.547 54.840 -0.034 0.000 0.843 181 L CB -1.374 40.688 42.059 0.005 0.000 0.945 181 L HN 0.595 nan 8.230 nan 0.000 0.446 182 S N -2.637 113.110 115.700 0.078 0.000 2.528 182 S HA 0.181 4.627 4.470 -0.041 0.000 0.282 182 S C -0.341 174.376 174.600 0.195 0.000 0.969 182 S CA -0.443 57.813 58.200 0.094 0.000 1.127 182 S CB -0.108 63.117 63.200 0.041 0.000 1.390 182 S HN 0.845 nan 8.310 nan 0.000 0.451 183 K N 1.567 122.041 120.400 0.124 0.000 2.633 183 K HA 0.822 5.117 4.320 -0.041 0.000 0.283 183 K C 1.953 178.156 176.600 -0.661 0.000 1.081 183 K CA 0.411 56.703 56.287 0.009 0.000 0.923 183 K CB -1.173 31.309 32.500 -0.031 0.000 1.110 183 K HN 2.127 nan 8.250 nan 0.000 0.480 184 A N 0.943 123.090 122.820 -1.122 0.000 4.529 184 A HA -0.425 3.871 4.320 -0.041 0.000 0.369 184 A C 1.676 178.890 177.584 -0.617 0.000 1.648 184 A CA 2.986 54.553 52.037 -0.783 0.000 0.786 184 A CB -2.672 16.131 19.000 -0.328 0.000 1.518 184 A HN 1.040 nan 8.150 nan 0.000 0.515 185 D N 0.127 120.372 120.400 -0.259 0.000 2.389 185 D HA -0.155 4.460 4.640 -0.041 0.000 0.221 185 D C 1.299 177.672 176.300 0.121 0.000 0.974 185 D CA 1.697 55.670 54.000 -0.045 0.000 0.923 185 D CB -0.911 39.907 40.800 0.031 0.000 0.892 185 D HN 0.980 nan 8.370 nan 0.000 0.518 186 Y N -0.151 120.227 120.300 0.131 0.000 2.651 186 Y HA 0.114 4.639 4.550 -0.041 0.000 0.296 186 Y C 0.909 176.906 175.900 0.163 0.000 1.150 186 Y CA -0.424 57.822 58.100 0.243 0.000 1.348 186 Y CB -0.741 37.820 38.460 0.168 0.000 0.983 186 Y HN -0.169 nan 8.280 nan 0.000 0.555 187 E N 0.997 121.350 120.200 0.255 0.000 3.029 187 E HA 0.168 4.494 4.350 -0.041 0.000 0.249 187 E C 1.035 177.431 176.600 -0.340 0.000 1.089 187 E CA 0.412 56.855 56.400 0.071 0.000 1.089 187 E CB 0.697 30.463 29.700 0.109 0.000 1.428 187 E HN 0.146 nan 8.360 nan 0.000 0.555 188 K N -0.291 120.021 120.400 -0.146 0.000 9.188 188 K HA -0.238 4.058 4.320 -0.041 0.000 0.503 188 K C 0.354 176.935 176.600 -0.032 0.000 0.367 188 K CA 1.967 58.199 56.287 -0.091 0.000 1.958 188 K CB -2.327 30.151 32.500 -0.037 0.000 0.698 188 K HN 0.762 nan 8.250 nan 0.000 1.029 189 H N 2.466 121.638 119.070 0.169 0.000 2.551 189 H HA 0.661 5.193 4.556 -0.041 0.000 0.358 189 H C 0.907 176.450 175.328 0.358 0.000 1.151 189 H CA 0.644 56.771 56.048 0.131 0.000 1.374 189 H CB 1.958 31.684 29.762 -0.059 0.000 1.473 189 H HN 0.524 nan 8.280 nan 0.000 0.574 190 K N -0.439 120.200 120.400 0.400 0.000 2.185 190 K HA -0.061 4.235 4.320 -0.041 0.000 0.439 190 K C -1.103 175.557 176.600 0.100 0.000 0.362 190 K CA 0.683 57.094 56.287 0.206 0.000 1.960 190 K CB -0.473 32.121 32.500 0.157 0.000 0.508 190 K HN 0.402 nan 8.250 nan 0.000 0.323 191 V N 0.991 120.884 119.914 -0.036 0.000 2.971 191 V HA 0.550 4.646 4.120 -0.041 0.000 0.281 191 V C -2.309 173.618 176.094 -0.278 0.000 1.470 191 V CA -0.591 61.659 62.300 -0.084 0.000 0.966 191 V CB 1.569 33.363 31.823 -0.048 0.000 1.156 191 V HN 0.302 nan 8.190 nan 0.000 0.441 192 Y N 3.925 124.156 120.300 -0.116 0.000 2.470 192 Y HA 0.872 5.398 4.550 -0.041 0.000 0.341 192 Y C 0.126 176.027 175.900 0.001 0.000 1.021 192 Y CA 0.098 58.148 58.100 -0.082 0.000 1.025 192 Y CB 2.563 40.924 38.460 -0.165 0.000 1.266 192 Y HN 1.001 nan 8.280 nan 0.000 0.448 193 A N 1.513 124.466 122.820 0.222 0.000 2.455 193 A HA 0.591 4.887 4.320 -0.041 0.000 0.300 193 A C -1.644 175.986 177.584 0.077 0.000 1.040 193 A CA -0.630 51.477 52.037 0.116 0.000 0.697 193 A CB 1.055 20.075 19.000 0.033 0.000 1.265 193 A HN 0.830 nan 8.150 nan 0.000 0.407 194 c N 2.269 120.816 118.600 -0.088 0.000 2.281 194 c HA 0.458 5.004 4.570 -0.041 0.000 0.336 194 c C 0.255 174.166 174.090 -0.299 0.000 1.217 194 c CA -0.218 55.873 56.329 -0.396 0.000 1.730 194 c CB -1.183 41.020 42.510 -0.512 0.000 2.338 194 c HN 0.784 nan 8.230 nan 0.000 0.521 195 E N 3.843 123.858 120.200 -0.308 0.000 2.130 195 E HA 0.414 4.740 4.350 -0.041 0.000 0.284 195 E C 0.130 176.587 176.600 -0.239 0.000 1.018 195 E CA 0.021 56.303 56.400 -0.198 0.000 0.817 195 E CB 1.300 30.931 29.700 -0.116 0.000 1.078 195 E HN 0.679 nan 8.360 nan 0.000 0.396 196 V N 3.068 122.843 119.914 -0.232 0.000 3.825 196 V HA -0.359 3.736 4.120 -0.041 0.000 0.544 196 V C 0.371 176.153 176.094 -0.521 0.000 0.684 196 V CA 1.840 63.941 62.300 -0.331 0.000 2.110 196 V CB -0.002 31.673 31.823 -0.246 0.000 2.500 196 V HN 1.063 nan 8.190 nan 0.000 0.521 197 T N 0.775 114.818 114.554 -0.853 0.000 3.689 197 T HA 0.326 4.652 4.350 -0.041 0.000 0.293 197 T C -0.463 173.796 174.700 -0.735 0.000 0.955 197 T CA 0.689 62.361 62.100 -0.714 0.000 1.130 197 T CB 0.114 68.714 68.868 -0.447 0.000 1.138 197 T HN 1.578 nan 8.240 nan 0.000 0.477 198 H N 0.289 119.284 119.070 -0.124 0.000 4.893 198 H HA 0.022 4.553 4.556 -0.042 0.000 0.475 198 H C 0.496 175.781 175.328 -0.072 0.000 1.156 198 H CA 0.213 56.209 56.048 -0.086 0.000 1.312 198 H CB -0.843 28.875 29.762 -0.073 0.000 2.428 198 H HN 0.323 nan 8.280 nan 0.000 0.445 199 Q N -0.274 119.577 119.800 0.085 0.000 2.676 199 Q HA -0.123 4.193 4.340 -0.041 0.000 0.154 199 Q C 0.488 176.509 176.000 0.034 0.000 0.594 199 Q CA 2.254 58.087 55.803 0.051 0.000 1.222 199 Q CB -1.239 27.532 28.738 0.056 0.000 1.001 199 Q HN 1.325 nan 8.270 nan 0.000 1.091 200 G N 0.434 109.238 108.800 0.006 0.000 4.519 200 G HA2 0.590 4.526 3.960 -0.041 0.000 0.336 200 G HA3 0.590 4.526 3.960 -0.041 0.000 0.336 200 G C 0.054 174.943 174.900 -0.019 0.000 1.491 200 G CA 0.203 45.300 45.100 -0.005 0.000 1.008 200 G HN 0.256 nan 8.290 nan 0.000 0.515 201 L N -0.219 121.005 121.223 0.002 0.000 6.963 201 L HA -0.276 4.039 4.340 -0.041 0.000 0.053 201 L C 0.625 177.496 176.870 0.001 0.000 1.740 201 L CA 1.707 56.549 54.840 0.005 0.000 1.613 201 L CB -1.038 41.019 42.059 -0.003 0.000 2.780 201 L HN 0.780 nan 8.230 nan 0.000 1.092 202 S N -0.997 114.691 115.700 -0.019 0.000 2.680 202 S HA 0.745 5.191 4.470 -0.041 0.000 0.262 202 S C -0.918 173.641 174.600 -0.069 0.000 1.138 202 S CA -0.525 57.648 58.200 -0.045 0.000 1.072 202 S CB 1.954 65.172 63.200 0.029 0.000 1.097 202 S HN 0.535 nan 8.310 nan 0.000 0.468 203 S N 3.459 119.087 115.700 -0.120 0.000 2.575 203 S HA 0.843 5.289 4.470 -0.041 0.000 0.278 203 S C -2.977 171.552 174.600 -0.118 0.000 1.139 203 S CA -0.831 57.313 58.200 -0.092 0.000 0.954 203 S CB 2.169 65.333 63.200 -0.060 0.000 1.054 203 S HN 0.659 nan 8.310 nan 0.000 0.483 204 P HA 0.718 nan 4.420 nan 0.000 0.298 204 P C -1.399 175.865 177.300 -0.060 0.000 1.341 204 P CA -0.782 62.260 63.100 -0.096 0.000 0.988 204 P CB 1.444 33.094 31.700 -0.084 0.000 1.265 205 V N 0.991 120.867 119.914 -0.064 0.000 2.864 205 V HA 0.663 4.758 4.120 -0.041 0.000 0.314 205 V C -0.133 175.953 176.094 -0.014 0.000 1.073 205 V CA -0.221 62.061 62.300 -0.031 0.000 0.956 205 V CB 2.210 34.022 31.823 -0.018 0.000 1.023 205 V HN 0.602 nan 8.190 nan 0.000 0.435 206 T N 3.918 118.474 114.554 0.005 0.000 2.991 206 T HA 0.521 4.847 4.350 -0.041 0.000 0.303 206 T C -0.834 173.887 174.700 0.035 0.000 1.015 206 T CA -0.689 61.426 62.100 0.025 0.000 1.007 206 T CB 1.343 70.219 68.868 0.014 0.000 1.034 206 T HN 0.597 nan 8.240 nan 0.000 0.446 207 K N 1.589 122.024 120.400 0.059 0.000 2.469 207 K HA 0.686 4.981 4.320 -0.041 0.000 0.254 207 K C -0.935 175.712 176.600 0.078 0.000 0.939 207 K CA -0.875 55.448 56.287 0.060 0.000 0.812 207 K CB 1.978 34.511 32.500 0.055 0.000 1.301 207 K HN 0.668 nan 8.250 nan 0.000 0.433 208 S N 1.833 117.582 115.700 0.081 0.000 2.640 208 S HA 0.418 4.863 4.470 -0.041 0.000 0.320 208 S C -0.359 174.351 174.600 0.184 0.000 1.097 208 S CA -0.956 57.302 58.200 0.097 0.000 1.092 208 S CB 0.071 63.316 63.200 0.075 0.000 0.988 208 S HN 0.467 nan 8.310 nan 0.000 0.470 209 F N 3.221 123.284 119.950 0.187 0.000 2.438 209 F HA 0.605 5.108 4.527 -0.041 0.000 0.360 209 F C 0.235 176.088 175.800 0.088 0.000 1.118 209 F CA -1.706 56.361 58.000 0.112 0.000 1.164 209 F CB -1.306 37.733 39.000 0.066 0.000 1.131 209 F HN 0.905 nan 8.300 nan 0.000 0.527 210 N N 2.340 121.207 118.700 0.278 0.000 3.533 210 N HA 0.382 5.097 4.740 -0.041 0.000 0.283 210 N C 0.209 175.771 175.510 0.087 0.000 1.320 210 N CA -0.893 52.253 53.050 0.160 0.000 0.767 210 N CB 0.680 39.254 38.487 0.144 0.000 3.539 210 N HN 0.160 nan 8.380 nan 0.000 0.417 211 R N 0.375 120.916 120.500 0.067 0.000 2.362 211 R HA 0.398 4.714 4.340 -0.041 0.000 0.227 211 R C 0.810 177.133 176.300 0.040 0.000 0.905 211 R CA 0.199 56.324 56.100 0.042 0.000 1.067 211 R CB -0.086 30.233 30.300 0.031 0.000 1.078 211 R HN 0.519 nan 8.270 nan 0.000 0.516 212 G N 0.000 108.831 108.800 0.052 0.000 5.446 212 G HA2 0.000 3.935 3.960 -0.041 0.000 0.244 212 G HA3 0.000 3.935 3.960 -0.041 0.000 0.244 212 G CA 0.000 45.126 45.100 0.043 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925