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 3e1e_1_F DATA FIRST_RESID 1 DATA SEQUENCE EPRFAGYAQK VRDSFARQPV MATLGARIDT LLPGRVELCM PYDRALTQQH DATA SEQUENCE GFLHAGIVST VLDSACGYAA FSLMEEEAAV LTVEFKVNFL NPAEGERFAF DATA SEQUENCE RAEVVKPGRT LTVATATAYA FRDGEERAIA TMTATLMALI G 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 0.000 176.551 176.600 -0.081 0.000 1.382 1 E CA 0.000 56.363 56.400 -0.061 0.000 0.976 1 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 2 P HA 0.198 nan 4.420 nan 0.000 0.275 2 P C -0.145 177.154 177.300 -0.001 0.000 1.227 2 P CA -0.263 62.750 63.100 -0.144 0.000 0.781 2 P CB 0.885 32.377 31.700 -0.347 0.000 0.906 3 R N 1.405 121.931 120.500 0.043 0.000 2.275 3 R HA 0.189 4.529 4.340 -0.000 0.000 0.199 3 R C 0.524 176.937 176.300 0.188 0.000 0.989 3 R CA 0.427 56.577 56.100 0.084 0.000 1.016 3 R CB 0.054 30.389 30.300 0.058 0.000 0.918 3 R HN 0.504 nan 8.270 nan 0.000 0.473 4 F N -0.240 119.723 119.950 0.021 0.000 2.507 4 F HA 0.361 4.888 4.527 -0.000 0.000 0.328 4 F C 0.848 176.727 175.800 0.133 0.000 1.136 4 F CA -0.915 57.115 58.000 0.050 0.000 0.930 4 F CB 1.443 40.457 39.000 0.025 0.000 1.166 4 F HN -0.121 nan 8.300 nan 0.000 0.436 5 A N 3.834 126.815 122.820 0.268 0.000 1.933 5 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 5 A C 1.797 179.163 177.584 -0.362 0.000 1.175 5 A CA 1.617 53.661 52.037 0.012 0.000 0.628 5 A CB -0.954 18.087 19.000 0.068 0.000 0.814 5 A HN 0.919 nan 8.150 nan 0.000 0.444 6 G N -1.057 107.085 108.800 -1.097 0.000 3.496 6 G HA2 0.284 4.244 3.960 -0.000 0.000 0.273 6 G HA3 0.284 4.244 3.960 -0.000 0.000 0.273 6 G C 0.824 174.986 174.900 -1.230 0.000 1.279 6 G CA 0.390 44.814 45.100 -1.127 0.000 1.041 6 G HN 0.733 nan 8.290 nan 0.000 0.539 7 Y N -0.572 119.207 120.300 -0.867 0.000 2.165 7 Y HA -0.054 4.496 4.550 -0.000 0.000 0.286 7 Y C 2.497 178.227 175.900 -0.284 0.000 1.155 7 Y CA 0.870 58.693 58.100 -0.461 0.000 1.164 7 Y CB -0.738 37.581 38.460 -0.235 0.000 0.978 7 Y HN 0.186 nan 8.280 nan 0.000 0.513 8 A N 0.669 122.785 122.820 -1.174 0.000 1.851 8 A HA -0.312 4.008 4.320 -0.000 0.000 0.216 8 A C 2.267 179.652 177.584 -0.332 0.000 1.195 8 A CA 2.320 53.953 52.037 -0.673 0.000 0.622 8 A CB -1.066 17.484 19.000 -0.749 0.000 0.831 8 A HN 0.538 nan 8.150 nan 0.000 0.444 9 Q N -0.086 119.514 119.800 -0.333 0.000 2.170 9 Q HA -0.135 4.205 4.340 -0.000 0.000 0.203 9 Q C 1.959 177.908 176.000 -0.085 0.000 0.976 9 Q CA 2.141 57.838 55.803 -0.177 0.000 0.858 9 Q CB -0.323 28.320 28.738 -0.159 0.000 0.907 9 Q HN 0.709 nan 8.270 nan 0.000 0.433 10 K N -1.032 119.304 120.400 -0.107 0.000 2.057 10 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 10 K C 1.758 178.431 176.600 0.122 0.000 1.049 10 K CA 1.363 57.665 56.287 0.025 0.000 0.931 10 K CB 0.015 32.513 32.500 -0.003 0.000 0.714 10 K HN 0.133 nan 8.250 nan 0.000 0.440 11 V N 1.440 121.395 119.914 0.069 0.000 2.307 11 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 11 V C 2.369 178.484 176.094 0.035 0.000 1.045 11 V CA 1.802 64.210 62.300 0.181 0.000 1.024 11 V CB -0.491 31.399 31.823 0.111 0.000 0.651 11 V HN 0.347 nan 8.190 nan 0.000 0.449 12 R N -0.029 120.451 120.500 -0.034 0.000 2.081 12 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 12 R C 2.085 178.430 176.300 0.075 0.000 1.131 12 R CA 1.734 57.812 56.100 -0.037 0.000 0.960 12 R CB -0.468 29.788 30.300 -0.074 0.000 0.856 12 R HN 0.560 nan 8.270 nan 0.000 0.436 13 D N -0.136 120.318 120.400 0.089 0.000 2.144 13 D HA -0.119 4.521 4.640 -0.000 0.000 0.200 13 D C 1.867 178.269 176.300 0.170 0.000 0.978 13 D CA 1.189 55.259 54.000 0.116 0.000 0.833 13 D CB -0.120 40.745 40.800 0.108 0.000 0.961 13 D HN 0.083 nan 8.370 nan 0.000 0.470 14 S N -0.238 115.616 115.700 0.257 0.000 2.368 14 S HA -0.148 4.322 4.470 -0.000 0.000 0.224 14 S C 1.872 176.643 174.600 0.284 0.000 1.029 14 S CA 0.475 58.874 58.200 0.331 0.000 0.988 14 S CB -0.422 63.144 63.200 0.610 0.000 0.838 14 S HN 0.213 nan 8.310 nan 0.000 0.462 15 F N 2.355 122.308 119.950 0.005 0.000 2.126 15 F HA 0.005 4.532 4.527 0.000 0.000 0.299 15 F C 2.265 178.062 175.800 -0.005 0.000 1.096 15 F CA 1.341 59.279 58.000 -0.104 0.000 1.255 15 F CB -0.654 38.123 39.000 -0.370 0.000 0.997 15 F HN 0.286 nan 8.300 nan 0.000 0.479 16 A N 0.293 123.216 122.820 0.171 0.000 2.067 16 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 16 A C 2.104 179.690 177.584 0.003 0.000 1.158 16 A CA 1.176 53.262 52.037 0.082 0.000 0.661 16 A CB -0.625 18.440 19.000 0.109 0.000 0.801 16 A HN 0.469 nan 8.150 nan 0.000 0.452 17 R N -0.130 120.384 120.500 0.024 0.000 2.319 17 R HA 0.070 4.410 4.340 -0.000 0.000 0.204 17 R C -0.282 176.002 176.300 -0.027 0.000 0.954 17 R CA 0.174 56.281 56.100 0.013 0.000 1.066 17 R CB 0.116 30.446 30.300 0.050 0.000 0.991 17 R HN 0.607 nan 8.270 nan 0.000 0.486 18 Q N 0.451 120.196 119.800 -0.092 0.000 2.431 18 Q HA 0.170 4.510 4.340 -0.000 0.000 0.249 18 Q C -2.103 173.810 176.000 -0.146 0.000 1.025 18 Q CA -1.916 53.815 55.803 -0.120 0.000 0.835 18 Q CB 1.684 30.328 28.738 -0.157 0.000 1.207 18 Q HN -0.087 nan 8.270 nan 0.000 0.490 19 P HA -0.221 nan 4.420 nan 0.000 0.216 19 P C 1.469 178.713 177.300 -0.094 0.000 1.150 19 P CA 0.782 63.834 63.100 -0.080 0.000 0.843 19 P CB 0.290 31.958 31.700 -0.053 0.000 0.787 20 V N -1.053 118.802 119.914 -0.097 0.000 2.392 20 V HA -0.270 3.850 4.120 -0.000 0.000 0.249 20 V C 2.043 178.065 176.094 -0.120 0.000 1.059 20 V CA 1.873 64.117 62.300 -0.093 0.000 1.051 20 V CB -0.885 30.889 31.823 -0.082 0.000 0.658 20 V HN 0.032 nan 8.190 nan 0.000 0.455 21 M N -0.325 119.154 119.600 -0.200 0.000 2.213 21 M HA -0.085 4.395 4.480 -0.000 0.000 0.263 21 M C 2.323 178.535 176.300 -0.147 0.000 1.062 21 M CA 2.086 57.230 55.300 -0.259 0.000 1.105 21 M CB -1.549 30.622 32.600 -0.714 0.000 1.385 21 M HN 0.509 nan 8.290 nan 0.000 0.417 22 A N -0.600 122.141 122.820 -0.131 0.000 1.929 22 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 22 A C 2.273 179.839 177.584 -0.031 0.000 1.176 22 A CA 1.856 53.861 52.037 -0.053 0.000 0.628 22 A CB -0.946 18.025 19.000 -0.048 0.000 0.816 22 A HN 0.444 nan 8.150 nan 0.000 0.444 23 T N 0.540 115.067 114.554 -0.046 0.000 2.788 23 T HA -0.037 4.313 4.350 -0.000 0.000 0.268 23 T C 1.573 176.257 174.700 -0.027 0.000 1.044 23 T CA 1.293 63.372 62.100 -0.035 0.000 1.139 23 T CB -0.286 68.555 68.868 -0.044 0.000 0.867 23 T HN 0.362 nan 8.240 nan 0.000 0.454 24 L N 0.178 121.383 121.223 -0.030 0.000 2.492 24 L HA 0.234 4.574 4.340 -0.000 0.000 0.223 24 L C 1.938 178.826 176.870 0.030 0.000 1.132 24 L CA 0.393 55.225 54.840 -0.013 0.000 0.850 24 L CB -0.558 41.482 42.059 -0.033 0.000 0.966 24 L HN 0.472 nan 8.230 nan 0.000 0.454 25 G N 0.727 109.550 108.800 0.038 0.000 2.160 25 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.251 25 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.251 25 G C 0.370 175.347 174.900 0.129 0.000 1.008 25 G CA 0.206 45.352 45.100 0.077 0.000 0.724 25 G HN 0.511 nan 8.290 nan 0.000 0.514 26 A N -0.585 122.319 122.820 0.138 0.000 2.351 26 A HA 0.865 5.185 4.320 -0.000 0.000 0.257 26 A C 0.609 178.399 177.584 0.344 0.000 1.087 26 A CA 0.662 52.836 52.037 0.229 0.000 0.798 26 A CB 0.689 19.813 19.000 0.207 0.000 1.033 26 A HN 1.036 nan 8.150 nan 0.000 0.488 27 R N 1.092 121.768 120.500 0.293 0.000 2.707 27 R HA 0.544 4.884 4.340 -0.000 0.000 0.272 27 R C -1.572 174.685 176.300 -0.072 0.000 1.011 27 R CA -0.739 55.455 56.100 0.156 0.000 0.893 27 R CB 1.234 31.593 30.300 0.099 0.000 1.233 27 R HN 0.687 nan 8.270 nan 0.000 0.464 28 I N 3.133 123.481 120.570 -0.369 0.000 2.396 28 I HA 0.028 4.198 4.170 -0.000 0.000 0.289 28 I C 0.375 176.393 176.117 -0.166 0.000 1.056 28 I CA 0.271 61.343 61.300 -0.380 0.000 1.365 28 I CB 1.362 39.013 38.000 -0.582 0.000 1.407 28 I HN 0.770 nan 8.210 nan 0.000 0.509 29 D N 3.832 124.184 120.400 -0.081 0.000 2.414 29 D HA 0.024 4.664 4.640 -0.000 0.000 0.237 29 D C 0.193 176.466 176.300 -0.045 0.000 0.975 29 D CA 1.051 55.024 54.000 -0.044 0.000 0.917 29 D CB 0.623 41.420 40.800 -0.006 0.000 1.061 29 D HN 0.425 nan 8.370 nan 0.000 0.480 30 T N 0.749 115.287 114.554 -0.028 0.000 2.876 30 T HA 0.495 4.845 4.350 -0.000 0.000 0.289 30 T C -1.404 173.292 174.700 -0.007 0.000 1.014 30 T CA -0.667 61.425 62.100 -0.015 0.000 0.986 30 T CB 1.979 70.850 68.868 0.005 0.000 1.021 30 T HN -0.012 nan 8.240 nan 0.000 0.458 31 L N 4.890 126.116 121.223 0.004 0.000 2.504 31 L HA 0.642 4.982 4.340 -0.000 0.000 0.265 31 L C -1.737 175.200 176.870 0.111 0.000 0.975 31 L CA -0.473 54.394 54.840 0.044 0.000 0.864 31 L CB 0.608 42.664 42.059 -0.004 0.000 1.212 31 L HN 0.665 nan 8.230 nan 0.000 0.416 32 L N 5.216 126.515 121.223 0.126 0.000 2.341 32 L HA 0.644 4.984 4.340 -0.000 0.000 0.254 32 L C -2.297 174.583 176.870 0.016 0.000 1.040 32 L CA -1.890 53.022 54.840 0.121 0.000 0.837 32 L CB 2.817 44.908 42.059 0.054 0.000 1.425 32 L HN 0.402 nan 8.230 nan 0.000 0.414 33 P HA 0.022 nan 4.420 nan 0.000 0.261 33 P C 0.684 177.900 177.300 -0.141 0.000 1.203 33 P CA 0.854 63.740 63.100 -0.355 0.000 0.767 33 P CB 0.614 32.072 31.700 -0.403 0.000 0.785 34 G N 3.607 112.352 108.800 -0.093 0.000 2.168 34 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.263 34 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.263 34 G C 0.083 174.997 174.900 0.023 0.000 0.977 34 G CA -0.110 44.981 45.100 -0.016 0.000 0.659 34 G HN 0.627 nan 8.290 nan 0.000 0.533 35 R N -0.830 119.688 120.500 0.031 0.000 2.502 35 R HA 0.647 4.987 4.340 -0.000 0.000 0.300 35 R C -1.079 175.267 176.300 0.076 0.000 0.984 35 R CA -0.703 55.429 56.100 0.053 0.000 0.882 35 R CB 2.805 33.127 30.300 0.036 0.000 1.180 35 R HN 0.138 nan 8.270 nan 0.000 0.444 36 V N 2.383 122.354 119.914 0.096 0.000 2.808 36 V HA 0.355 4.475 4.120 -0.000 0.000 0.308 36 V C -0.746 175.417 176.094 0.115 0.000 1.099 36 V CA -0.867 61.495 62.300 0.104 0.000 0.920 36 V CB 2.465 34.376 31.823 0.147 0.000 1.014 36 V HN 0.746 nan 8.190 nan 0.000 0.425 37 E N 4.696 124.950 120.200 0.091 0.000 2.224 37 E HA 0.687 5.037 4.350 -0.000 0.000 0.265 37 E C -1.464 175.206 176.600 0.116 0.000 0.878 37 E CA -0.613 55.861 56.400 0.123 0.000 0.759 37 E CB 2.718 32.471 29.700 0.089 0.000 1.164 37 E HN 0.462 nan 8.360 nan 0.000 0.414 38 L N 1.896 123.251 121.223 0.218 0.000 2.319 38 L HA 0.695 5.035 4.340 -0.000 0.000 0.267 38 L C -0.168 176.919 176.870 0.361 0.000 1.011 38 L CA -1.060 53.916 54.840 0.228 0.000 0.818 38 L CB 1.490 43.703 42.059 0.257 0.000 1.316 38 L HN 0.720 nan 8.230 nan 0.000 0.432 39 C N 1.109 120.591 119.300 0.304 0.000 2.994 39 C HA 0.902 5.362 4.460 -0.000 0.000 0.304 39 C C -0.503 174.705 174.990 0.364 0.000 1.273 39 C CA -0.952 58.266 59.018 0.333 0.000 1.537 39 C CB 1.742 29.571 27.740 0.148 0.000 2.001 39 C HN 0.972 nan 8.230 nan 0.000 0.471 40 M N 3.033 122.891 119.600 0.430 0.000 2.365 40 M HA 0.577 5.057 4.480 -0.000 0.000 0.288 40 M C -2.967 173.587 176.300 0.425 0.000 1.152 40 M CA -1.165 54.375 55.300 0.399 0.000 0.948 40 M CB 2.781 35.657 32.600 0.459 0.000 1.729 40 M HN 0.731 nan 8.290 nan 0.000 0.487 41 P HA 0.185 nan 4.420 nan 0.000 0.278 41 P C -1.499 176.063 177.300 0.436 0.000 1.266 41 P CA -0.215 63.071 63.100 0.310 0.000 0.807 41 P CB 0.701 32.518 31.700 0.194 0.000 1.094 42 Y N 0.733 121.232 120.300 0.333 0.000 2.397 42 Y HA 0.309 4.859 4.550 -0.000 0.000 0.335 42 Y C -0.112 175.924 175.900 0.226 0.000 1.213 42 Y CA 0.713 59.046 58.100 0.388 0.000 1.391 42 Y CB 0.338 38.992 38.460 0.323 0.000 1.293 42 Y HN 0.264 nan 8.280 nan 0.000 0.557 43 D N 4.763 124.786 120.400 -0.629 0.000 2.764 43 D HA 0.144 4.784 4.640 -0.000 0.000 0.227 43 D C 0.158 176.050 176.300 -0.680 0.000 1.347 43 D CA -0.636 53.087 54.000 -0.462 0.000 0.953 43 D CB 0.998 41.700 40.800 -0.164 0.000 1.476 43 D HN 0.815 nan 8.370 nan 0.000 0.585 44 R N 2.489 122.665 120.500 -0.541 0.000 2.293 44 R HA 0.019 4.359 4.340 -0.000 0.000 0.219 44 R C 1.293 177.510 176.300 -0.139 0.000 1.091 44 R CA 1.245 57.179 56.100 -0.276 0.000 1.004 44 R CB -0.183 30.110 30.300 -0.011 0.000 0.865 44 R HN 0.178 nan 8.270 nan 0.000 0.469 45 A N 1.349 124.091 122.820 -0.130 0.000 2.119 45 A HA 0.110 4.430 4.320 -0.000 0.000 0.216 45 A C 1.718 179.256 177.584 -0.077 0.000 1.152 45 A CA 0.488 52.479 52.037 -0.078 0.000 0.708 45 A CB -0.022 18.940 19.000 -0.062 0.000 0.805 45 A HN 0.322 nan 8.150 nan 0.000 0.460 46 L N 0.674 121.836 121.223 -0.102 0.000 2.818 46 L HA 0.149 4.489 4.340 -0.000 0.000 0.243 46 L C 0.813 177.673 176.870 -0.015 0.000 1.185 46 L CA 0.066 54.866 54.840 -0.067 0.000 0.988 46 L CB -0.066 41.948 42.059 -0.075 0.000 1.292 46 L HN 0.407 nan 8.230 nan 0.000 0.519 47 T N -3.029 111.521 114.554 -0.008 0.000 2.923 47 T HA 0.622 4.972 4.350 -0.000 0.000 0.281 47 T C -0.101 174.645 174.700 0.077 0.000 0.995 47 T CA -0.730 61.412 62.100 0.069 0.000 0.985 47 T CB 1.962 70.885 68.868 0.092 0.000 1.114 47 T HN 0.105 nan 8.240 nan 0.000 0.548 48 Q N -0.215 119.634 119.800 0.081 0.000 2.633 48 Q HA 0.428 4.768 4.340 -0.000 0.000 0.208 48 Q C 1.572 177.509 176.000 -0.104 0.000 1.010 48 Q CA -0.887 54.931 55.803 0.026 0.000 0.982 48 Q CB 0.023 28.782 28.738 0.035 0.000 1.334 48 Q HN 0.704 nan 8.270 nan 0.000 0.508 49 Q N -0.834 118.828 119.800 -0.231 0.000 2.217 49 Q HA -0.236 4.104 4.340 -0.000 0.000 0.209 49 Q C 0.866 176.533 176.000 -0.554 0.000 0.988 49 Q CA 1.879 57.431 55.803 -0.419 0.000 0.878 49 Q CB -0.036 28.357 28.738 -0.575 0.000 0.909 49 Q HN 0.665 nan 8.270 nan 0.000 0.424 50 H N -2.400 116.498 119.070 -0.286 0.000 2.551 50 H HA 0.239 4.795 4.556 -0.000 0.000 0.271 50 H C 1.101 176.059 175.328 -0.617 0.000 0.984 50 H CA 0.755 56.474 56.048 -0.549 0.000 1.164 50 H CB 1.069 30.266 29.762 -0.943 0.000 1.437 50 H HN 0.479 nan 8.280 nan 0.000 0.550 51 G N 0.901 109.565 108.800 -0.228 0.000 2.141 51 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.242 51 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.242 51 G C -0.282 174.770 174.900 0.252 0.000 0.982 51 G CA -0.264 44.851 45.100 0.025 0.000 0.662 51 G HN 0.127 nan 8.290 nan 0.000 0.527 52 F N -0.245 119.843 119.950 0.230 0.000 2.377 52 F HA 0.734 5.261 4.527 0.000 0.000 0.328 52 F C 0.782 176.689 175.800 0.179 0.000 1.094 52 F CA -2.237 55.899 58.000 0.226 0.000 1.093 52 F CB 0.726 39.818 39.000 0.153 0.000 1.214 52 F HN -0.016 nan 8.300 nan 0.000 0.518 53 L N 2.906 124.344 121.223 0.359 0.000 2.490 53 L HA 0.020 4.360 4.340 -0.000 0.000 0.274 53 L C 0.552 177.486 176.870 0.106 0.000 1.201 53 L CA 0.317 55.229 54.840 0.120 0.000 0.869 53 L CB -0.345 41.611 42.059 -0.172 0.000 1.123 53 L HN 0.467 nan 8.230 nan 0.000 0.484 54 H N 3.593 122.667 119.070 0.007 0.000 2.815 54 H HA 0.042 4.598 4.556 -0.000 0.000 0.350 54 H C 0.894 176.186 175.328 -0.059 0.000 1.080 54 H CA 0.425 56.460 56.048 -0.021 0.000 1.433 54 H CB 1.276 31.018 29.762 -0.032 0.000 1.432 54 H HN 0.839 nan 8.280 nan 0.000 0.592 55 A N 4.358 126.896 122.820 -0.470 0.000 1.948 55 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 55 A C 2.445 180.063 177.584 0.057 0.000 1.177 55 A CA 1.721 53.495 52.037 -0.439 0.000 0.636 55 A CB -1.053 17.222 19.000 -1.207 0.000 0.815 55 A HN 0.853 nan 8.150 nan 0.000 0.449 56 G N -0.332 108.698 108.800 0.383 0.000 2.422 56 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.218 56 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.218 56 G C 1.346 176.363 174.900 0.195 0.000 1.140 56 G CA 0.998 46.296 45.100 0.331 0.000 0.775 56 G HN 0.381 nan 8.290 nan 0.000 0.545 57 I N 1.026 121.699 120.570 0.172 0.000 2.252 57 I HA -0.080 4.090 4.170 -0.000 0.000 0.245 57 I C 2.933 179.066 176.117 0.026 0.000 1.102 57 I CA 0.584 61.913 61.300 0.048 0.000 1.385 57 I CB -1.092 36.921 38.000 0.022 0.000 1.064 57 I HN 0.023 nan 8.210 nan 0.000 0.414 58 V N 0.734 120.714 119.914 0.111 0.000 2.332 58 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 58 V C 2.591 178.770 176.094 0.141 0.000 1.055 58 V CA 2.046 64.470 62.300 0.207 0.000 1.038 58 V CB -0.784 31.220 31.823 0.302 0.000 0.651 58 V HN 0.372 nan 8.190 nan 0.000 0.450 59 S N -0.605 115.189 115.700 0.156 0.000 2.402 59 S HA -0.175 4.295 4.470 -0.000 0.000 0.229 59 S C 2.054 176.577 174.600 -0.129 0.000 1.021 59 S CA 1.699 59.907 58.200 0.013 0.000 0.974 59 S CB -0.349 62.955 63.200 0.174 0.000 0.800 59 S HN 0.691 nan 8.310 nan 0.000 0.484 60 T N 2.217 116.735 114.554 -0.060 0.000 2.674 60 T HA -0.071 4.279 4.350 -0.000 0.000 0.265 60 T C 1.948 176.532 174.700 -0.193 0.000 1.039 60 T CA 1.477 63.523 62.100 -0.090 0.000 1.150 60 T CB -0.402 68.430 68.868 -0.061 0.000 0.864 60 T HN 0.237 nan 8.240 nan 0.000 0.427 61 V N 1.213 120.913 119.914 -0.356 0.000 2.548 61 V HA -0.039 4.081 4.120 -0.000 0.000 0.249 61 V C 2.401 178.227 176.094 -0.447 0.000 1.055 61 V CA 0.863 62.828 62.300 -0.559 0.000 1.065 61 V CB -0.647 30.392 31.823 -1.306 0.000 0.681 61 V HN 0.267 nan 8.190 nan 0.000 0.462 62 L N 0.933 121.955 121.223 -0.335 0.000 2.046 62 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 62 L C 2.191 178.967 176.870 -0.156 0.000 1.077 62 L CA 2.343 57.133 54.840 -0.084 0.000 0.747 62 L CB -0.973 41.059 42.059 -0.045 0.000 0.896 62 L HN 0.485 nan 8.230 nan 0.000 0.432 63 D N -1.959 118.277 120.400 -0.274 0.000 2.117 63 D HA -0.194 4.446 4.640 -0.000 0.000 0.197 63 D C 2.364 178.605 176.300 -0.099 0.000 0.987 63 D CA 1.416 55.262 54.000 -0.256 0.000 0.829 63 D CB 0.037 40.684 40.800 -0.255 0.000 0.961 63 D HN 0.250 nan 8.370 nan 0.000 0.460 64 S N -0.990 114.673 115.700 -0.061 0.000 2.356 64 S HA -0.157 4.313 4.470 -0.000 0.000 0.223 64 S C 2.106 176.809 174.600 0.173 0.000 1.032 64 S CA 1.613 59.845 58.200 0.053 0.000 1.005 64 S CB -0.662 62.614 63.200 0.127 0.000 0.867 64 S HN 0.405 nan 8.310 nan 0.000 0.449 65 A N 0.353 123.258 122.820 0.140 0.000 1.877 65 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 65 A C 2.560 180.236 177.584 0.153 0.000 1.186 65 A CA 1.769 53.923 52.037 0.195 0.000 0.620 65 A CB -1.484 17.631 19.000 0.192 0.000 0.822 65 A HN 0.716 nan 8.150 nan 0.000 0.443 66 C N -1.086 118.256 119.300 0.070 0.000 2.432 66 C HA -0.001 4.459 4.460 -0.000 0.000 0.277 66 C C 3.035 178.052 174.990 0.045 0.000 1.249 66 C CA 0.686 59.733 59.018 0.049 0.000 1.725 66 C CB -1.654 26.086 27.740 0.000 0.000 2.028 66 C HN 0.714 nan 8.230 nan 0.000 0.477 67 G N -1.192 107.594 108.800 -0.022 0.000 2.446 67 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 67 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 67 G C 1.282 176.129 174.900 -0.088 0.000 1.168 67 G CA 0.918 45.944 45.100 -0.123 0.000 0.771 67 G HN 0.525 nan 8.290 nan 0.000 0.551 68 Y N 1.205 121.587 120.300 0.136 0.000 2.373 68 Y HA 0.179 4.729 4.550 -0.000 0.000 0.293 68 Y C 3.015 179.048 175.900 0.221 0.000 1.129 68 Y CA 0.252 58.492 58.100 0.233 0.000 1.226 68 Y CB -0.351 38.244 38.460 0.224 0.000 1.000 68 Y HN 0.270 nan 8.280 nan 0.000 0.549 69 A N -0.234 122.749 122.820 0.273 0.000 1.930 69 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 69 A C 2.419 180.096 177.584 0.155 0.000 1.175 69 A CA 1.695 53.842 52.037 0.184 0.000 0.627 69 A CB -0.987 18.090 19.000 0.129 0.000 0.815 69 A HN 0.358 nan 8.150 nan 0.000 0.443 70 A N -1.613 121.301 122.820 0.157 0.000 1.930 70 A HA 0.087 4.407 4.320 -0.000 0.000 0.215 70 A C 2.055 179.774 177.584 0.225 0.000 1.176 70 A CA 1.037 53.158 52.037 0.141 0.000 0.632 70 A CB -0.657 18.406 19.000 0.105 0.000 0.819 70 A HN 0.579 nan 8.150 nan 0.000 0.445 71 F N 1.826 121.829 119.950 0.088 0.000 2.126 71 F HA -0.259 4.268 4.527 0.000 0.000 0.299 71 F C 2.715 178.618 175.800 0.171 0.000 1.096 71 F CA 1.528 59.607 58.000 0.132 0.000 1.255 71 F CB 0.093 39.208 39.000 0.191 0.000 0.997 71 F HN 0.386 nan 8.300 nan 0.000 0.479 72 S N 0.091 115.926 115.700 0.226 0.000 2.500 72 S HA -0.147 4.323 4.470 -0.000 0.000 0.239 72 S C 1.411 175.960 174.600 -0.086 0.000 0.989 72 S CA 1.087 59.336 58.200 0.083 0.000 0.951 72 S CB -0.658 62.603 63.200 0.103 0.000 0.759 72 S HN 0.526 nan 8.310 nan 0.000 0.523 73 L N -0.485 120.725 121.223 -0.022 0.000 2.693 73 L HA 0.414 4.754 4.340 -0.000 0.000 0.235 73 L C 0.904 177.786 176.870 0.020 0.000 1.127 73 L CA -0.192 54.622 54.840 -0.044 0.000 0.914 73 L CB -0.144 41.897 42.059 -0.031 0.000 1.193 73 L HN 0.266 nan 8.230 nan 0.000 0.502 74 M N -0.001 119.631 119.600 0.054 0.000 2.163 74 M HA 0.102 4.582 4.480 -0.000 0.000 0.305 74 M C 0.426 176.764 176.300 0.064 0.000 1.166 74 M CA -0.121 55.224 55.300 0.076 0.000 1.132 74 M CB 0.614 33.303 32.600 0.148 0.000 1.413 74 M HN -0.138 nan 8.290 nan 0.000 0.478 75 E N 0.823 121.051 120.200 0.046 0.000 2.404 75 E HA -0.066 4.284 4.350 -0.000 0.000 0.261 75 E C 0.626 177.186 176.600 -0.066 0.000 1.074 75 E CA 0.361 56.760 56.400 -0.002 0.000 0.917 75 E CB 0.670 30.362 29.700 -0.013 0.000 0.965 75 E HN 0.583 nan 8.360 nan 0.000 0.433 76 E N 1.831 121.869 120.200 -0.271 0.000 2.086 76 E HA -0.301 4.049 4.350 -0.000 0.000 0.200 76 E C 0.463 176.908 176.600 -0.258 0.000 1.012 76 E CA 1.730 57.762 56.400 -0.614 0.000 0.812 76 E CB 0.150 29.139 29.700 -1.184 0.000 0.743 76 E HN 0.464 nan 8.360 nan 0.000 0.453 77 E N -0.262 119.845 120.200 -0.154 0.000 2.437 77 E HA 0.210 4.560 4.350 -0.000 0.000 0.189 77 E C -0.628 175.993 176.600 0.035 0.000 1.054 77 E CA 0.224 56.596 56.400 -0.048 0.000 0.874 77 E CB 0.976 30.646 29.700 -0.050 0.000 1.011 77 E HN 0.299 nan 8.360 nan 0.000 0.474 78 A N 0.714 123.575 122.820 0.068 0.000 2.310 78 A HA 0.763 5.083 4.320 -0.000 0.000 0.299 78 A C 0.034 177.810 177.584 0.320 0.000 1.147 78 A CA -0.263 51.861 52.037 0.145 0.000 0.818 78 A CB 0.754 19.831 19.000 0.128 0.000 1.096 78 A HN 0.203 nan 8.150 nan 0.000 0.495 79 A N 1.175 124.145 122.820 0.250 0.000 2.337 79 A HA 0.693 5.013 4.320 -0.000 0.000 0.331 79 A C -0.332 177.309 177.584 0.095 0.000 1.137 79 A CA -0.528 51.641 52.037 0.219 0.000 0.807 79 A CB 1.184 20.228 19.000 0.074 0.000 1.250 79 A HN 1.748 nan 8.150 nan 0.000 0.468 80 V N 1.958 121.765 119.914 -0.179 0.000 2.532 80 V HA 0.763 4.883 4.120 -0.000 0.000 0.295 80 V C -1.142 174.844 176.094 -0.181 0.000 1.041 80 V CA -0.547 61.651 62.300 -0.170 0.000 0.926 80 V CB 1.373 33.001 31.823 -0.325 0.000 0.992 80 V HN 1.022 nan 8.190 nan 0.000 0.457 81 L N 4.940 126.105 121.223 -0.096 0.000 2.455 81 L HA 0.607 4.947 4.340 -0.000 0.000 0.264 81 L C -0.345 176.497 176.870 -0.047 0.000 0.968 81 L CA 0.115 54.908 54.840 -0.078 0.000 0.827 81 L CB 2.207 44.239 42.059 -0.046 0.000 1.317 81 L HN 0.723 nan 8.230 nan 0.000 0.407 82 T N 3.477 118.009 114.554 -0.036 0.000 2.749 82 T HA 0.386 4.736 4.350 -0.000 0.000 0.295 82 T C 1.002 175.702 174.700 0.000 0.000 0.936 82 T CA -0.172 61.934 62.100 0.011 0.000 1.060 82 T CB 0.554 69.465 68.868 0.072 0.000 0.904 82 T HN 0.484 nan 8.240 nan 0.000 0.500 83 V N 4.276 124.193 119.914 0.006 0.000 2.379 83 V HA 0.172 4.292 4.120 -0.000 0.000 0.243 83 V C 0.725 176.793 176.094 -0.043 0.000 1.035 83 V CA 1.418 63.709 62.300 -0.015 0.000 1.035 83 V CB -0.445 31.376 31.823 -0.004 0.000 0.673 83 V HN 1.003 nan 8.190 nan 0.000 0.457 84 E N -0.420 119.766 120.200 -0.024 0.000 2.417 84 E HA 0.549 4.899 4.350 -0.000 0.000 0.280 84 E C -1.064 175.558 176.600 0.035 0.000 1.112 84 E CA -0.889 55.452 56.400 -0.098 0.000 0.863 84 E CB 1.206 30.856 29.700 -0.083 0.000 1.346 84 E HN 0.143 nan 8.360 nan 0.000 0.443 85 F N -1.691 118.254 119.950 -0.008 0.000 2.719 85 F HA 0.789 5.316 4.527 -0.000 0.000 0.309 85 F C -1.634 174.158 175.800 -0.013 0.000 1.138 85 F CA -1.034 56.959 58.000 -0.011 0.000 0.943 85 F CB 1.631 40.624 39.000 -0.011 0.000 1.304 85 F HN 0.576 nan 8.300 nan 0.000 0.445 86 K N 2.215 122.821 120.400 0.343 0.000 2.378 86 K HA 0.789 5.109 4.320 -0.000 0.000 0.252 86 K C -2.216 174.461 176.600 0.128 0.000 0.931 86 K CA -0.711 55.694 56.287 0.197 0.000 0.794 86 K CB 2.473 35.019 32.500 0.077 0.000 1.181 86 K HN 0.949 nan 8.250 nan 0.000 0.425 87 V N 3.789 123.725 119.914 0.036 0.000 2.841 87 V HA 0.525 4.645 4.120 -0.000 0.000 0.310 87 V C -1.534 174.313 176.094 -0.413 0.000 1.090 87 V CA -0.798 61.366 62.300 -0.227 0.000 0.930 87 V CB 2.089 33.716 31.823 -0.326 0.000 1.014 87 V HN 0.850 nan 8.190 nan 0.000 0.425 88 N N 4.769 123.184 118.700 -0.476 0.000 2.342 88 N HA 0.508 5.248 4.740 -0.000 0.000 0.293 88 N C -1.644 173.531 175.510 -0.558 0.000 1.026 88 N CA -0.161 52.656 53.050 -0.388 0.000 0.857 88 N CB 1.868 40.250 38.487 -0.176 0.000 1.256 88 N HN 0.561 nan 8.380 nan 0.000 0.484 89 F N 3.041 122.984 119.950 -0.012 0.000 2.334 89 F HA 0.274 4.801 4.527 0.000 0.000 0.367 89 F C 1.499 177.275 175.800 -0.041 0.000 1.115 89 F CA -0.715 57.269 58.000 -0.027 0.000 1.116 89 F CB 0.921 39.909 39.000 -0.020 0.000 1.230 89 F HN 0.287 nan 8.300 nan 0.000 0.484 90 L N 1.891 123.140 121.223 0.044 0.000 2.162 90 L HA 0.105 4.445 4.340 -0.000 0.000 0.205 90 L C 0.600 177.467 176.870 -0.004 0.000 1.086 90 L CA 1.093 55.931 54.840 -0.003 0.000 0.778 90 L CB -0.733 41.291 42.059 -0.059 0.000 0.928 90 L HN 0.491 nan 8.230 nan 0.000 0.446 91 N N -0.980 117.716 118.700 -0.008 0.000 2.610 91 N HA 0.347 5.087 4.740 -0.000 0.000 0.264 91 N C -2.659 172.798 175.510 -0.088 0.000 1.348 91 N CA -0.972 52.043 53.050 -0.058 0.000 0.819 91 N CB 2.159 40.595 38.487 -0.085 0.000 1.521 91 N HN -0.143 nan 8.380 nan 0.000 0.497 92 P HA 0.090 nan 4.420 nan 0.000 0.268 92 P C -0.728 176.374 177.300 -0.330 0.000 1.205 92 P CA -0.171 62.678 63.100 -0.418 0.000 0.771 92 P CB 0.426 31.565 31.700 -0.935 0.000 0.858 93 A N 2.983 125.701 122.820 -0.169 0.000 3.063 93 A HA 0.156 4.476 4.320 -0.000 0.000 0.263 93 A C 0.684 178.426 177.584 0.264 0.000 1.736 93 A CA -0.411 51.680 52.037 0.090 0.000 1.408 93 A CB -1.006 18.025 19.000 0.051 0.000 1.108 93 A HN 0.616 nan 8.150 nan 0.000 0.621 94 E N 0.930 121.184 120.200 0.089 0.000 2.151 94 E HA 0.702 5.052 4.350 -0.000 0.000 0.275 94 E C 0.051 176.741 176.600 0.150 0.000 0.936 94 E CA -0.519 56.011 56.400 0.217 0.000 0.777 94 E CB 1.615 31.338 29.700 0.038 0.000 1.108 94 E HN 0.466 nan 8.360 nan 0.000 0.401 95 G N 2.372 111.241 108.800 0.114 0.000 2.328 95 G HA2 0.042 4.002 3.960 -0.000 0.000 0.295 95 G HA3 0.042 4.002 3.960 -0.000 0.000 0.295 95 G C -0.385 174.372 174.900 -0.237 0.000 1.413 95 G CA -0.647 44.341 45.100 -0.186 0.000 0.817 95 G HN 0.489 nan 8.290 nan 0.000 0.546 96 E N -0.598 119.471 120.200 -0.217 0.000 2.250 96 E HA 0.146 4.496 4.350 -0.000 0.000 0.192 96 E C 1.136 177.706 176.600 -0.051 0.000 0.986 96 E CA 0.720 57.065 56.400 -0.092 0.000 0.849 96 E CB 0.225 29.892 29.700 -0.054 0.000 0.797 96 E HN 0.580 nan 8.360 nan 0.000 0.482 97 R N -0.432 119.887 120.500 -0.301 0.000 2.716 97 R HA 0.505 4.845 4.340 -0.000 0.000 0.271 97 R C -1.656 174.324 176.300 -0.534 0.000 1.028 97 R CA -0.780 55.197 56.100 -0.205 0.000 0.883 97 R CB 0.801 31.051 30.300 -0.082 0.000 1.250 97 R HN -0.165 nan 8.270 nan 0.000 0.465 98 F N -0.084 120.010 119.950 0.239 0.000 2.588 98 F HA 0.808 5.335 4.527 -0.000 0.000 0.310 98 F C -0.372 175.456 175.800 0.047 0.000 1.082 98 F CA -0.805 57.288 58.000 0.154 0.000 0.929 98 F CB 2.712 41.753 39.000 0.070 0.000 1.254 98 F HN 0.859 nan 8.300 nan 0.000 0.455 99 A N 1.902 124.772 122.820 0.083 0.000 2.365 99 A HA 0.881 5.201 4.320 -0.000 0.000 0.318 99 A C -1.816 175.607 177.584 -0.269 0.000 1.091 99 A CA -0.518 51.565 52.037 0.075 0.000 0.763 99 A CB 0.678 19.855 19.000 0.295 0.000 1.248 99 A HN 0.581 nan 8.150 nan 0.000 0.442 100 F N 1.353 121.474 119.950 0.285 0.000 2.496 100 F HA 0.512 5.038 4.527 -0.000 0.000 0.341 100 F C 0.454 176.370 175.800 0.194 0.000 1.134 100 F CA -0.281 57.856 58.000 0.228 0.000 0.968 100 F CB 2.102 41.203 39.000 0.169 0.000 1.205 100 F HN 0.521 nan 8.300 nan 0.000 0.436 101 R N 2.455 123.148 120.500 0.323 0.000 2.343 101 R HA 0.864 5.204 4.340 -0.000 0.000 0.320 101 R C -0.778 175.635 176.300 0.189 0.000 0.956 101 R CA -0.814 55.427 56.100 0.235 0.000 0.836 101 R CB 1.865 32.296 30.300 0.218 0.000 1.151 101 R HN 0.667 nan 8.270 nan 0.000 0.450 102 A N 2.735 125.647 122.820 0.153 0.000 2.380 102 A HA 0.622 4.942 4.320 -0.000 0.000 0.315 102 A C -1.005 176.635 177.584 0.093 0.000 1.101 102 A CA -0.807 51.300 52.037 0.116 0.000 0.771 102 A CB 1.344 20.414 19.000 0.116 0.000 1.287 102 A HN 0.836 nan 8.150 nan 0.000 0.436 103 E N 0.459 120.702 120.200 0.072 0.000 2.321 103 E HA 0.556 4.906 4.350 -0.000 0.000 0.278 103 E C -1.466 175.162 176.600 0.046 0.000 0.902 103 E CA -0.894 55.540 56.400 0.056 0.000 0.758 103 E CB 1.574 31.303 29.700 0.048 0.000 1.213 103 E HN 0.312 nan 8.360 nan 0.000 0.426 104 V N 3.282 123.220 119.914 0.040 0.000 2.637 104 V HA -0.003 4.117 4.120 -0.000 0.000 0.296 104 V C 0.784 176.893 176.094 0.025 0.000 1.046 104 V CA -0.051 62.269 62.300 0.034 0.000 1.066 104 V CB 1.283 33.123 31.823 0.029 0.000 0.968 104 V HN 0.801 nan 8.190 nan 0.000 0.483 105 V N 2.858 122.786 119.914 0.025 0.000 2.788 105 V HA 0.219 4.339 4.120 -0.000 0.000 0.241 105 V C 0.806 176.910 176.094 0.016 0.000 1.083 105 V CA 0.860 63.172 62.300 0.019 0.000 1.103 105 V CB 0.101 31.936 31.823 0.019 0.000 0.800 105 V HN 0.742 nan 8.190 nan 0.000 0.476 106 K N 1.978 122.389 120.400 0.018 0.000 2.656 106 K HA 0.336 4.656 4.320 -0.000 0.000 0.241 106 K C -3.105 173.507 176.600 0.019 0.000 0.967 106 K CA -2.002 54.294 56.287 0.016 0.000 0.946 106 K CB 2.098 34.607 32.500 0.016 0.000 1.164 106 K HN 0.114 nan 8.250 nan 0.000 0.459 107 P HA 0.277 nan 4.420 nan 0.000 0.286 107 P C -0.281 177.029 177.300 0.017 0.000 1.321 107 P CA -0.151 62.959 63.100 0.017 0.000 0.790 107 P CB 1.172 32.878 31.700 0.009 0.000 0.897 108 G N 2.801 111.615 108.800 0.022 0.000 2.574 108 G HA2 0.311 4.271 3.960 -0.000 0.000 0.299 108 G HA3 0.311 4.271 3.960 -0.000 0.000 0.299 108 G C 0.745 175.659 174.900 0.024 0.000 1.298 108 G CA -0.797 44.315 45.100 0.020 0.000 0.952 108 G HN 0.412 nan 8.290 nan 0.000 0.477 109 R N -0.350 120.163 120.500 0.021 0.000 2.196 109 R HA -0.200 4.140 4.340 -0.000 0.000 0.244 109 R C 1.808 178.124 176.300 0.028 0.000 1.121 109 R CA 2.914 59.027 56.100 0.023 0.000 0.930 109 R CB -0.601 29.709 30.300 0.017 0.000 0.890 109 R HN 0.507 nan 8.270 nan 0.000 0.435 110 T N -0.315 114.254 114.554 0.025 0.000 3.056 110 T HA 0.210 4.560 4.350 -0.000 0.000 0.241 110 T C -0.319 174.398 174.700 0.028 0.000 1.006 110 T CA -0.089 62.026 62.100 0.026 0.000 1.115 110 T CB 0.313 69.192 68.868 0.018 0.000 0.939 110 T HN -0.056 nan 8.240 nan 0.000 0.462 111 L N 1.818 123.056 121.223 0.024 0.000 2.317 111 L HA 0.550 4.890 4.340 -0.000 0.000 0.281 111 L C -0.168 176.719 176.870 0.029 0.000 1.024 111 L CA -0.046 54.808 54.840 0.025 0.000 0.810 111 L CB 1.612 43.682 42.059 0.019 0.000 1.240 111 L HN -0.007 nan 8.230 nan 0.000 0.427 112 T N 2.328 116.902 114.554 0.033 0.000 2.881 112 T HA 0.628 4.979 4.350 -0.000 0.000 0.290 112 T C -0.822 173.899 174.700 0.036 0.000 1.000 112 T CA -0.440 61.682 62.100 0.036 0.000 0.978 112 T CB 1.873 70.769 68.868 0.047 0.000 0.997 112 T HN 0.164 nan 8.240 nan 0.000 0.443 113 V N 2.572 122.506 119.914 0.032 0.000 2.398 113 V HA 0.861 4.981 4.120 -0.000 0.000 0.286 113 V C 0.053 176.168 176.094 0.034 0.000 1.026 113 V CA -0.581 61.739 62.300 0.033 0.000 0.868 113 V CB 1.213 33.052 31.823 0.027 0.000 0.982 113 V HN 1.104 nan 8.190 nan 0.000 0.443 114 A N 3.324 126.167 122.820 0.038 0.000 2.454 114 A HA 0.906 5.226 4.320 -0.000 0.000 0.302 114 A C -0.444 177.158 177.584 0.031 0.000 1.079 114 A CA -0.590 51.469 52.037 0.037 0.000 0.731 114 A CB 2.307 21.334 19.000 0.045 0.000 1.299 114 A HN 0.687 nan 8.150 nan 0.000 0.413 115 T N -0.453 114.119 114.554 0.030 0.000 2.907 115 T HA 0.786 5.136 4.350 -0.000 0.000 0.292 115 T C -0.670 174.047 174.700 0.029 0.000 1.043 115 T CA 0.289 62.401 62.100 0.020 0.000 1.003 115 T CB 1.365 70.242 68.868 0.016 0.000 1.084 115 T HN 2.070 nan 8.240 nan 0.000 0.483 116 A N 2.127 124.956 122.820 0.014 0.000 2.587 116 A HA 0.792 5.112 4.320 -0.000 0.000 0.293 116 A C -0.748 176.840 177.584 0.006 0.000 1.087 116 A CA -0.718 51.343 52.037 0.040 0.000 0.692 116 A CB 1.899 20.932 19.000 0.054 0.000 1.291 116 A HN 0.762 nan 8.150 nan 0.000 0.407 117 T N 1.017 115.589 114.554 0.031 0.000 2.881 117 T HA 0.690 5.040 4.350 -0.000 0.000 0.290 117 T C -0.261 174.350 174.700 -0.148 0.000 1.000 117 T CA 0.149 62.176 62.100 -0.122 0.000 0.978 117 T CB 1.611 70.361 68.868 -0.197 0.000 0.997 117 T HN 1.444 nan 8.240 nan 0.000 0.443 118 A N 2.886 125.547 122.820 -0.266 0.000 2.305 118 A HA 0.827 5.147 4.320 -0.000 0.000 0.322 118 A C -1.451 175.835 177.584 -0.497 0.000 1.187 118 A CA -0.536 51.337 52.037 -0.274 0.000 0.825 118 A CB 0.433 19.400 19.000 -0.054 0.000 1.164 118 A HN 0.782 nan 8.150 nan 0.000 0.498 119 Y N 0.183 120.344 120.300 -0.232 0.000 2.524 119 Y HA 0.649 5.199 4.550 -0.000 0.000 0.344 119 Y C 0.461 176.282 175.900 -0.132 0.000 1.012 119 Y CA -0.467 57.513 58.100 -0.201 0.000 1.068 119 Y CB 2.283 40.578 38.460 -0.274 0.000 1.249 119 Y HN 0.858 nan 8.280 nan 0.000 0.468 120 A N 2.083 124.860 122.820 -0.072 0.000 2.350 120 A HA 0.828 5.148 4.320 -0.000 0.000 0.324 120 A C -1.838 175.500 177.584 -0.409 0.000 1.118 120 A CA -0.579 51.367 52.037 -0.150 0.000 0.783 120 A CB 0.443 19.463 19.000 0.035 0.000 1.236 120 A HN 0.555 nan 8.150 nan 0.000 0.457 121 F N 1.337 121.090 119.950 -0.328 0.000 2.375 121 F HA 0.530 5.056 4.527 -0.000 0.000 0.361 121 F C 0.710 176.381 175.800 -0.216 0.000 1.117 121 F CA -0.164 57.710 58.000 -0.210 0.000 1.037 121 F CB 1.665 40.554 39.000 -0.185 0.000 1.192 121 F HN 0.578 nan 8.300 nan 0.000 0.452 122 R N 3.604 124.079 120.500 -0.042 0.000 2.320 122 R HA 0.222 4.562 4.340 -0.000 0.000 0.319 122 R C -0.923 175.368 176.300 -0.014 0.000 0.969 122 R CA -0.317 55.755 56.100 -0.047 0.000 0.857 122 R CB 0.491 30.754 30.300 -0.062 0.000 1.160 122 R HN 0.724 nan 8.270 nan 0.000 0.491 123 D N 3.661 124.058 120.400 -0.004 0.000 2.705 123 D HA -0.176 4.464 4.640 -0.000 0.000 0.240 123 D C 0.782 177.096 176.300 0.024 0.000 1.137 123 D CA 1.584 55.586 54.000 0.003 0.000 0.677 123 D CB -0.839 39.958 40.800 -0.006 0.000 1.049 123 D HN 1.090 nan 8.370 nan 0.000 0.427 124 G N 0.377 109.213 108.800 0.060 0.000 2.257 124 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.267 124 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.267 124 G C 0.223 175.207 174.900 0.140 0.000 0.984 124 G CA 0.902 46.062 45.100 0.101 0.000 0.626 124 G HN 0.600 nan 8.290 nan 0.000 0.540 125 E N 0.939 121.175 120.200 0.060 0.000 2.229 125 E HA 0.476 4.826 4.350 -0.000 0.000 0.283 125 E C 0.255 176.759 176.600 -0.160 0.000 1.030 125 E CA -0.534 55.855 56.400 -0.018 0.000 0.836 125 E CB 0.433 30.109 29.700 -0.040 0.000 1.068 125 E HN 0.438 nan 8.360 nan 0.000 0.401 126 E N 4.606 124.632 120.200 -0.289 0.000 2.313 126 E HA 0.235 4.585 4.350 -0.000 0.000 0.272 126 E C -0.783 175.617 176.600 -0.333 0.000 1.038 126 E CA -0.592 55.401 56.400 -0.678 0.000 0.863 126 E CB 0.978 30.259 29.700 -0.699 0.000 1.060 126 E HN 0.432 nan 8.360 nan 0.000 0.402 127 R N 2.669 122.996 120.500 -0.289 0.000 2.535 127 R HA 0.427 4.767 4.340 -0.000 0.000 0.274 127 R C -1.698 174.546 176.300 -0.093 0.000 1.090 127 R CA -0.512 55.515 56.100 -0.123 0.000 0.930 127 R CB 1.553 31.773 30.300 -0.134 0.000 1.223 127 R HN 0.560 nan 8.270 nan 0.000 0.441 128 A N 4.892 127.639 122.820 -0.121 0.000 2.488 128 A HA 0.289 4.609 4.320 -0.000 0.000 0.249 128 A C 1.065 178.505 177.584 -0.241 0.000 1.083 128 A CA -0.258 51.551 52.037 -0.381 0.000 0.768 128 A CB -0.156 18.641 19.000 -0.339 0.000 1.017 128 A HN 0.820 nan 8.150 nan 0.000 0.496 129 I N -1.154 119.270 120.570 -0.243 0.000 4.471 129 I HA 0.637 4.807 4.170 -0.000 0.000 0.326 129 I C 0.528 176.609 176.117 -0.059 0.000 1.300 129 I CA 0.396 61.638 61.300 -0.096 0.000 1.237 129 I CB 0.343 38.340 38.000 -0.005 0.000 1.195 129 I HN 0.597 nan 8.210 nan 0.000 0.427 130 A N 0.492 123.226 122.820 -0.144 0.000 2.604 130 A HA 0.743 5.062 4.320 -0.000 0.000 0.295 130 A C -0.823 176.635 177.584 -0.210 0.000 1.067 130 A CA -0.304 51.634 52.037 -0.165 0.000 0.683 130 A CB 1.704 20.648 19.000 -0.092 0.000 1.281 130 A HN 0.087 nan 8.150 nan 0.000 0.407 131 T N 1.264 115.680 114.554 -0.230 0.000 2.916 131 T HA 0.682 5.032 4.350 -0.000 0.000 0.298 131 T C -0.869 173.727 174.700 -0.174 0.000 1.031 131 T CA -0.345 61.651 62.100 -0.172 0.000 0.993 131 T CB 0.843 69.628 68.868 -0.138 0.000 1.045 131 T HN 1.057 nan 8.240 nan 0.000 0.454 132 M N 3.151 122.678 119.600 -0.121 0.000 2.550 132 M HA 0.645 5.125 4.480 -0.000 0.000 0.292 132 M C -1.583 174.689 176.300 -0.047 0.000 1.221 132 M CA -0.369 54.865 55.300 -0.109 0.000 0.873 132 M CB 2.439 34.931 32.600 -0.180 0.000 1.727 132 M HN 0.594 nan 8.290 nan 0.000 0.459 133 T N 2.745 117.296 114.554 -0.005 0.000 2.881 133 T HA 0.816 5.166 4.350 -0.000 0.000 0.291 133 T C -1.291 173.455 174.700 0.076 0.000 0.990 133 T CA -0.557 61.558 62.100 0.025 0.000 0.976 133 T CB 1.483 70.365 68.868 0.023 0.000 0.970 133 T HN 0.739 nan 8.240 nan 0.000 0.438 134 A N 2.524 125.388 122.820 0.074 0.000 2.454 134 A HA 0.869 5.189 4.320 -0.000 0.000 0.302 134 A C -0.295 177.340 177.584 0.085 0.000 1.079 134 A CA -0.820 51.293 52.037 0.126 0.000 0.731 134 A CB 1.461 20.540 19.000 0.131 0.000 1.299 134 A HN 0.631 nan 8.150 nan 0.000 0.413 135 T N 2.125 116.731 114.554 0.086 0.000 2.779 135 T HA 0.603 4.953 4.350 -0.000 0.000 0.280 135 T C -0.401 174.328 174.700 0.048 0.000 0.987 135 T CA -0.056 62.076 62.100 0.053 0.000 0.966 135 T CB 0.333 69.222 68.868 0.036 0.000 0.933 135 T HN 0.455 nan 8.240 nan 0.000 0.442 136 L N 2.794 124.040 121.223 0.038 0.000 2.319 136 L HA 0.741 5.081 4.340 -0.000 0.000 0.267 136 L C -0.331 176.554 176.870 0.024 0.000 1.011 136 L CA -1.066 53.791 54.840 0.027 0.000 0.818 136 L CB 2.107 44.182 42.059 0.027 0.000 1.316 136 L HN 0.481 nan 8.230 nan 0.000 0.432 137 M N 1.374 120.983 119.600 0.016 0.000 2.395 137 M HA 0.697 5.177 4.480 -0.000 0.000 0.307 137 M C -1.119 175.200 176.300 0.031 0.000 1.091 137 M CA -0.517 54.796 55.300 0.021 0.000 0.919 137 M CB 2.139 34.745 32.600 0.010 0.000 1.662 137 M HN 0.687 nan 8.290 nan 0.000 0.440 138 A N 5.626 128.474 122.820 0.047 0.000 2.320 138 A HA 0.609 4.929 4.320 -0.000 0.000 0.287 138 A C -1.090 176.525 177.584 0.052 0.000 1.181 138 A CA -0.508 51.572 52.037 0.070 0.000 0.831 138 A CB -0.013 19.034 19.000 0.077 0.000 1.102 138 A HN 0.890 nan 8.150 nan 0.000 0.513 139 L N 4.469 125.726 121.223 0.056 0.000 2.276 139 L HA 0.340 4.680 4.340 -0.000 0.000 0.286 139 L C 0.259 177.159 176.870 0.050 0.000 1.024 139 L CA -0.376 54.488 54.840 0.039 0.000 0.826 139 L CB 1.189 43.262 42.059 0.024 0.000 1.211 139 L HN 0.775 nan 8.230 nan 0.000 0.422 140 I N 0.416 121.007 120.570 0.036 0.000 2.293 140 I HA 0.419 4.589 4.170 -0.000 0.000 0.280 140 I C 0.559 176.690 176.117 0.024 0.000 1.075 140 I CA -0.130 61.188 61.300 0.030 0.000 1.702 140 I CB -0.424 37.588 38.000 0.019 0.000 1.477 140 I HN 0.506 nan 8.210 nan 0.000 0.733 141 G N 0.000 108.818 108.800 0.030 0.000 5.446 141 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 141 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 141 G CA 0.000 45.114 45.100 0.023 0.000 0.502 141 G HN 0.000 nan 8.290 nan 0.000 0.925