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 2j1k_1_Y DATA FIRST_RESID 19 DATA SEQUENCE SLSITTPEEM IEKAKGETAY LPcKFTLSPE DQGPLDIEWL ISPADNQKVD DATA SEQUENCE QVIILYSGDK IYDDYYPDLK GRVHFTSNDL KSGDASINVT NLQLSDIGTY DATA SEQUENCE QcKVKKAPGV ANKKIHLVV 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 19 S HA 0.000 nan 4.470 nan 0.000 0.327 19 S C 0.000 174.615 174.600 0.025 0.000 1.055 19 S CA 0.000 58.209 58.200 0.014 0.000 1.107 19 S CB 0.000 63.205 63.200 0.007 0.000 0.593 20 L N 2.928 124.164 121.223 0.022 0.000 2.462 20 L HA 0.551 4.891 4.340 0.000 0.000 0.272 20 L C -0.020 176.866 176.870 0.027 0.000 1.166 20 L CA 0.676 55.537 54.840 0.034 0.000 0.880 20 L CB 0.501 42.561 42.059 0.001 0.000 1.142 20 L HN 1.064 nan 8.230 nan 0.000 0.473 21 S N 4.835 120.571 115.700 0.060 0.000 2.556 21 S HA 0.651 5.121 4.470 0.000 0.000 0.271 21 S C -0.795 173.858 174.600 0.089 0.000 1.135 21 S CA -0.978 57.250 58.200 0.047 0.000 0.858 21 S CB 1.629 64.851 63.200 0.037 0.000 1.114 21 S HN 0.472 nan 8.310 nan 0.000 0.468 22 I N 1.653 122.257 120.570 0.056 0.000 2.460 22 I HA 0.366 4.536 4.170 0.000 0.000 0.298 22 I C -0.031 176.113 176.117 0.044 0.000 0.989 22 I CA -0.614 60.730 61.300 0.073 0.000 1.173 22 I CB 2.190 40.208 38.000 0.031 0.000 1.338 22 I HN 0.657 nan 8.210 nan 0.000 0.456 23 T N 3.207 117.789 114.554 0.047 0.000 2.794 23 T HA 0.158 4.508 4.350 0.000 0.000 0.296 23 T C -0.073 174.643 174.700 0.027 0.000 0.949 23 T CA -0.084 62.035 62.100 0.031 0.000 1.101 23 T CB 0.293 69.179 68.868 0.029 0.000 0.905 23 T HN 0.819 nan 8.240 nan 0.000 0.516 24 T N 4.572 119.139 114.554 0.021 0.000 3.173 24 T HA -0.074 4.276 4.350 0.000 0.000 0.441 24 T C -2.058 172.649 174.700 0.011 0.000 0.771 24 T CA -0.457 61.654 62.100 0.019 0.000 2.303 24 T CB -1.045 67.838 68.868 0.025 0.000 1.682 24 T HN 0.463 nan 8.240 nan 0.000 0.651 25 P HA 0.074 nan 4.420 nan 0.000 0.231 25 P C 0.421 177.711 177.300 -0.017 0.000 1.158 25 P CA 1.108 64.200 63.100 -0.013 0.000 0.763 25 P CB 0.431 32.123 31.700 -0.013 0.000 0.805 26 E N -0.486 119.716 120.200 0.003 0.000 2.321 26 E HA 0.309 4.659 4.350 0.000 0.000 0.278 26 E C -1.064 175.556 176.600 0.033 0.000 0.902 26 E CA -0.581 55.825 56.400 0.009 0.000 0.758 26 E CB 1.789 31.512 29.700 0.038 0.000 1.213 26 E HN -0.094 nan 8.360 nan 0.000 0.426 27 E N 2.835 123.057 120.200 0.035 0.000 2.413 27 E HA 0.435 4.785 4.350 0.000 0.000 0.277 27 E C -1.113 175.551 176.600 0.108 0.000 0.958 27 E CA -0.824 55.612 56.400 0.061 0.000 0.779 27 E CB 2.405 32.128 29.700 0.039 0.000 1.278 27 E HN 0.360 nan 8.360 nan 0.000 0.456 28 M N 2.481 122.149 119.600 0.113 0.000 2.253 28 M HA 0.526 5.006 4.480 0.000 0.000 0.314 28 M C -0.967 175.383 176.300 0.084 0.000 1.019 28 M CA -0.408 54.973 55.300 0.135 0.000 0.932 28 M CB 1.548 34.222 32.600 0.123 0.000 1.606 28 M HN 0.292 nan 8.290 nan 0.000 0.430 29 I N 2.565 123.182 120.570 0.080 0.000 2.478 29 I HA 0.358 4.528 4.170 0.000 0.000 0.287 29 I C -0.726 175.417 176.117 0.044 0.000 1.042 29 I CA -0.589 60.739 61.300 0.047 0.000 1.067 29 I CB 2.057 40.069 38.000 0.019 0.000 1.233 29 I HN 0.677 nan 8.210 nan 0.000 0.431 30 E N 6.279 126.501 120.200 0.035 0.000 2.171 30 E HA 0.548 4.898 4.350 0.000 0.000 0.271 30 E C -0.915 175.697 176.600 0.020 0.000 0.916 30 E CA -0.991 55.427 56.400 0.031 0.000 0.774 30 E CB 2.503 32.221 29.700 0.030 0.000 1.128 30 E HN 0.287 nan 8.360 nan 0.000 0.403 31 K N 0.712 121.122 120.400 0.016 0.000 2.466 31 K HA 0.688 5.008 4.320 0.000 0.000 0.260 31 K C -0.885 175.722 176.600 0.011 0.000 1.011 31 K CA -0.915 55.378 56.287 0.009 0.000 0.871 31 K CB 2.175 34.673 32.500 -0.002 0.000 1.404 31 K HN 0.553 nan 8.250 nan 0.000 0.450 32 A N 0.981 123.806 122.820 0.008 0.000 2.269 32 A HA 0.489 4.809 4.320 0.000 0.000 0.319 32 A C -0.372 177.217 177.584 0.008 0.000 1.110 32 A CA -0.388 51.655 52.037 0.009 0.000 0.847 32 A CB 0.531 19.535 19.000 0.007 0.000 1.161 32 A HN 0.546 nan 8.150 nan 0.000 0.497 33 K N -0.070 120.336 120.400 0.010 0.000 2.484 33 K HA 0.376 4.696 4.320 0.000 0.000 0.280 33 K C 1.198 177.802 176.600 0.007 0.000 1.013 33 K CA 1.748 58.041 56.287 0.010 0.000 1.029 33 K CB -0.075 32.432 32.500 0.012 0.000 0.902 33 K HN 1.698 nan 8.250 nan 0.000 0.481 34 G N 2.287 111.090 108.800 0.006 0.000 2.225 34 G HA2 -0.242 3.718 3.960 0.000 0.000 0.254 34 G HA3 -0.242 3.718 3.960 0.000 0.000 0.254 34 G C 0.026 174.927 174.900 0.001 0.000 0.988 34 G CA 0.124 45.227 45.100 0.004 0.000 0.625 34 G HN 0.604 nan 8.290 nan 0.000 0.527 35 E N 1.202 121.401 120.200 -0.001 0.000 2.392 35 E HA 0.436 4.786 4.350 0.000 0.000 0.256 35 E C 0.659 177.251 176.600 -0.014 0.000 1.145 35 E CA 0.784 57.181 56.400 -0.005 0.000 0.929 35 E CB 0.879 30.576 29.700 -0.004 0.000 0.998 35 E HN 0.521 nan 8.360 nan 0.000 0.442 36 T N -1.594 112.951 114.554 -0.014 0.000 2.756 36 T HA 0.631 4.981 4.350 0.000 0.000 0.290 36 T C -0.219 174.463 174.700 -0.030 0.000 0.985 36 T CA -0.970 61.114 62.100 -0.028 0.000 0.955 36 T CB 1.144 70.007 68.868 -0.008 0.000 0.930 36 T HN 0.392 nan 8.240 nan 0.000 0.451 37 A N 3.948 126.723 122.820 -0.074 0.000 2.366 37 A HA 0.517 4.837 4.320 0.000 0.000 0.272 37 A C -0.667 176.876 177.584 -0.068 0.000 1.135 37 A CA -0.700 51.288 52.037 -0.083 0.000 0.804 37 A CB 0.003 18.905 19.000 -0.163 0.000 1.064 37 A HN 0.943 nan 8.150 nan 0.000 0.499 38 Y N 3.559 123.776 120.300 -0.139 0.000 2.353 38 Y HA 0.520 5.070 4.550 0.000 0.000 0.340 38 Y C -0.742 175.079 175.900 -0.131 0.000 0.972 38 Y CA -0.936 57.086 58.100 -0.131 0.000 1.157 38 Y CB 0.815 39.235 38.460 -0.066 0.000 1.157 38 Y HN 0.511 nan 8.280 nan 0.000 0.495 39 L N 10.123 130.992 121.223 -0.590 0.000 2.297 39 L HA 0.385 4.725 4.340 0.000 0.000 0.277 39 L C -2.310 174.256 176.870 -0.507 0.000 1.040 39 L CA -2.074 52.470 54.840 -0.494 0.000 0.867 39 L CB 0.837 42.548 42.059 -0.580 0.000 1.244 39 L HN 0.519 nan 8.230 nan 0.000 0.433 40 P HA 0.007 nan 4.420 nan 0.000 0.271 40 P C -0.512 176.828 177.300 0.066 0.000 1.216 40 P CA -0.271 62.639 63.100 -0.317 0.000 0.771 40 P CB 1.450 33.045 31.700 -0.175 0.000 0.864 41 c N 5.017 123.718 118.600 0.168 0.000 3.452 41 c HA 0.309 4.879 4.570 0.000 0.000 0.251 41 c C -0.242 173.976 174.090 0.213 0.000 1.160 41 c CA -0.623 55.831 56.329 0.208 0.000 1.328 41 c CB -0.720 41.955 42.510 0.274 0.000 1.819 41 c HN 0.481 nan 8.230 nan 0.000 0.543 42 K N 3.329 123.802 120.400 0.122 0.000 2.183 42 K HA 0.720 5.040 4.320 0.000 0.000 0.274 42 K C -0.547 176.100 176.600 0.077 0.000 1.009 42 K CA -0.163 56.142 56.287 0.030 0.000 0.888 42 K CB 1.164 33.657 32.500 -0.011 0.000 1.078 42 K HN 0.607 nan 8.250 nan 0.000 0.459 43 F N -1.658 118.290 119.950 -0.003 0.000 2.577 43 F HA 0.578 5.105 4.527 0.000 0.000 0.318 43 F C -0.580 175.213 175.800 -0.010 0.000 1.065 43 F CA -0.992 57.000 58.000 -0.014 0.000 0.929 43 F CB 1.517 40.501 39.000 -0.027 0.000 1.237 43 F HN 0.156 nan 8.300 nan 0.000 0.468 44 T N 3.601 118.254 114.554 0.165 0.000 2.807 44 T HA 0.588 4.938 4.350 0.000 0.000 0.279 44 T C -0.365 174.434 174.700 0.164 0.000 0.993 44 T CA -0.558 61.594 62.100 0.086 0.000 0.970 44 T CB 1.340 70.233 68.868 0.040 0.000 0.950 44 T HN 0.545 nan 8.240 nan 0.000 0.441 45 L N 1.734 123.043 121.223 0.144 0.000 2.360 45 L HA 0.604 4.944 4.340 0.000 0.000 0.271 45 L C 0.749 177.660 176.870 0.068 0.000 1.057 45 L CA -0.720 54.197 54.840 0.130 0.000 0.803 45 L CB 1.574 43.718 42.059 0.141 0.000 1.207 45 L HN 0.545 nan 8.230 nan 0.000 0.445 46 S N 0.909 116.640 115.700 0.052 0.000 2.654 46 S HA 0.430 4.900 4.470 0.000 0.000 0.283 46 S C -1.597 173.020 174.600 0.028 0.000 1.180 46 S CA -1.520 56.699 58.200 0.032 0.000 1.021 46 S CB 1.335 64.549 63.200 0.023 0.000 1.018 46 S HN 0.452 nan 8.310 nan 0.000 0.532 47 P HA -0.076 nan 4.420 nan 0.000 0.223 47 P C 0.813 178.122 177.300 0.015 0.000 1.151 47 P CA 0.804 63.915 63.100 0.018 0.000 0.787 47 P CB -0.097 31.612 31.700 0.014 0.000 0.788 48 E N 0.047 120.255 120.200 0.013 0.000 2.427 48 E HA -0.077 4.273 4.350 0.000 0.000 0.196 48 E C -0.092 176.513 176.600 0.009 0.000 1.028 48 E CA 0.206 56.611 56.400 0.009 0.000 0.864 48 E CB -0.688 29.015 29.700 0.006 0.000 0.813 48 E HN 0.098 nan 8.360 nan 0.000 0.514 49 D N 2.344 122.753 120.400 0.014 0.000 2.545 49 D HA 0.017 4.657 4.640 0.000 0.000 0.227 49 D C 0.254 176.564 176.300 0.016 0.000 1.150 49 D CA 0.185 54.193 54.000 0.013 0.000 1.046 49 D CB 0.833 41.645 40.800 0.020 0.000 1.098 49 D HN 0.216 nan 8.370 nan 0.000 0.502 50 Q N 0.211 120.017 119.800 0.011 0.000 2.247 50 Q HA 0.162 4.502 4.340 0.000 0.000 0.211 50 Q C 1.078 177.084 176.000 0.010 0.000 0.861 50 Q CA -0.199 55.611 55.803 0.013 0.000 0.949 50 Q CB 1.063 29.807 28.738 0.010 0.000 1.115 50 Q HN 0.325 nan 8.270 nan 0.000 0.507 51 G N 2.784 111.587 108.800 0.005 0.000 2.616 51 G HA2 0.295 4.255 3.960 0.000 0.000 0.268 51 G HA3 0.295 4.255 3.960 0.000 0.000 0.268 51 G C -2.395 172.509 174.900 0.006 0.000 1.213 51 G CA -0.777 44.324 45.100 0.001 0.000 0.926 51 G HN -0.027 nan 8.290 nan 0.000 0.523 52 P HA 0.148 nan 4.420 nan 0.000 0.275 52 P C -0.359 176.947 177.300 0.011 0.000 1.227 52 P CA -0.609 62.497 63.100 0.010 0.000 0.781 52 P CB 1.364 33.064 31.700 -0.000 0.000 0.906 53 L N 3.305 124.553 121.223 0.041 0.000 2.462 53 L HA 0.193 4.533 4.340 0.000 0.000 0.272 53 L C 0.037 176.944 176.870 0.062 0.000 1.166 53 L CA 1.117 55.993 54.840 0.060 0.000 0.880 53 L CB -0.736 41.423 42.059 0.167 0.000 1.142 53 L HN 0.290 nan 8.230 nan 0.000 0.473 54 D N 5.636 126.046 120.400 0.017 0.000 2.330 54 D HA 0.343 4.983 4.640 0.000 0.000 0.249 54 D C -1.008 175.292 176.300 -0.001 0.000 1.306 54 D CA -0.137 53.872 54.000 0.016 0.000 0.956 54 D CB 0.332 41.121 40.800 -0.019 0.000 1.261 54 D HN 0.397 nan 8.370 nan 0.000 0.544 55 I N 2.451 123.077 120.570 0.092 0.000 2.441 55 I HA 0.445 4.615 4.170 0.000 0.000 0.295 55 I C 0.093 176.313 176.117 0.172 0.000 0.994 55 I CA -0.813 60.531 61.300 0.073 0.000 1.144 55 I CB 1.965 40.030 38.000 0.109 0.000 1.314 55 I HN 0.240 nan 8.210 nan 0.000 0.445 56 E N 4.279 124.517 120.200 0.063 0.000 2.356 56 E HA 0.433 4.783 4.350 0.000 0.000 0.275 56 E C -2.175 174.411 176.600 -0.023 0.000 0.904 56 E CA -0.918 55.547 56.400 0.108 0.000 0.757 56 E CB 1.579 31.293 29.700 0.023 0.000 1.232 56 E HN 0.400 nan 8.360 nan 0.000 0.442 57 W N 2.296 123.623 121.300 0.046 0.000 2.551 57 W HA 0.537 5.197 4.660 0.000 0.000 0.330 57 W C -0.933 175.550 176.519 -0.059 0.000 1.063 57 W CA -0.499 56.845 57.345 -0.002 0.000 1.222 57 W CB 1.445 30.894 29.460 -0.018 0.000 1.349 57 W HN 0.423 nan 8.180 nan 0.000 0.536 58 L N 4.065 125.372 121.223 0.139 0.000 2.333 58 L HA 0.623 4.963 4.340 0.000 0.000 0.263 58 L C -0.706 176.105 176.870 -0.098 0.000 1.014 58 L CA -1.023 53.807 54.840 -0.017 0.000 0.820 58 L CB 1.836 43.851 42.059 -0.073 0.000 1.352 58 L HN 0.346 nan 8.230 nan 0.000 0.421 59 I N -0.044 120.350 120.570 -0.294 0.000 2.474 59 I HA 0.518 4.688 4.170 0.000 0.000 0.294 59 I C -0.747 175.163 176.117 -0.345 0.000 1.005 59 I CA -0.032 60.950 61.300 -0.529 0.000 1.113 59 I CB 1.809 39.317 38.000 -0.820 0.000 1.289 59 I HN 0.557 nan 8.210 nan 0.000 0.436 60 S N 8.560 124.079 115.700 -0.303 0.000 2.577 60 S HA 0.431 4.901 4.470 0.000 0.000 0.294 60 S C -2.518 171.995 174.600 -0.145 0.000 1.161 60 S CA -1.081 57.024 58.200 -0.160 0.000 1.143 60 S CB 0.876 64.022 63.200 -0.090 0.000 0.991 60 S HN 0.441 nan 8.310 nan 0.000 0.475 61 P HA 0.293 nan 4.420 nan 0.000 0.278 61 P C 0.389 177.687 177.300 -0.003 0.000 1.238 61 P CA -0.416 62.658 63.100 -0.044 0.000 0.794 61 P CB 1.087 32.811 31.700 0.040 0.000 0.955 62 A N 2.823 125.651 122.820 0.012 0.000 1.968 62 A HA -0.164 4.156 4.320 0.000 0.000 0.217 62 A C 1.468 179.065 177.584 0.021 0.000 1.169 62 A CA 1.802 53.850 52.037 0.018 0.000 0.638 62 A CB -1.128 17.888 19.000 0.026 0.000 0.812 62 A HN 0.602 nan 8.150 nan 0.000 0.446 63 D N -0.128 120.290 120.400 0.029 0.000 2.213 63 D HA -0.031 4.609 4.640 0.000 0.000 0.205 63 D C 0.164 176.479 176.300 0.025 0.000 0.961 63 D CA 0.430 54.446 54.000 0.027 0.000 0.853 63 D CB -0.399 40.420 40.800 0.032 0.000 0.967 63 D HN 0.268 nan 8.370 nan 0.000 0.496 64 N N 0.360 119.080 118.700 0.032 0.000 2.489 64 N HA 0.087 4.827 4.740 0.000 0.000 0.284 64 N C 0.493 176.016 175.510 0.023 0.000 1.158 64 N CA -0.382 52.686 53.050 0.030 0.000 0.965 64 N CB 1.449 39.965 38.487 0.048 0.000 1.195 64 N HN 0.113 nan 8.380 nan 0.000 0.506 65 Q N 0.454 120.264 119.800 0.018 0.000 2.378 65 Q HA 0.013 4.353 4.340 0.000 0.000 0.205 65 Q C -0.430 175.578 176.000 0.014 0.000 0.954 65 Q CA 0.771 56.581 55.803 0.013 0.000 0.901 65 Q CB 0.265 29.009 28.738 0.009 0.000 0.981 65 Q HN 0.385 nan 8.270 nan 0.000 0.483 66 K N 0.419 120.833 120.400 0.023 0.000 2.414 66 K HA 0.158 4.478 4.320 0.000 0.000 0.272 66 K C -0.870 175.738 176.600 0.013 0.000 0.993 66 K CA -0.050 56.253 56.287 0.028 0.000 0.964 66 K CB 1.302 33.836 32.500 0.057 0.000 0.925 66 K HN -0.086 nan 8.250 nan 0.000 0.487 67 V N 2.054 121.969 119.914 0.002 0.000 2.823 67 V HA 0.080 4.200 4.120 0.000 0.000 0.312 67 V C -0.754 175.321 176.094 -0.032 0.000 1.072 67 V CA -0.864 61.424 62.300 -0.020 0.000 0.937 67 V CB 1.871 33.684 31.823 -0.017 0.000 1.013 67 V HN 0.872 nan 8.190 nan 0.000 0.430 68 D N 2.301 122.665 120.400 -0.061 0.000 2.735 68 D HA -0.134 4.506 4.640 0.000 0.000 0.235 68 D C -0.010 176.250 176.300 -0.068 0.000 1.175 68 D CA 0.810 54.767 54.000 -0.072 0.000 0.683 68 D CB -0.370 40.396 40.800 -0.056 0.000 1.008 68 D HN 0.501 nan 8.370 nan 0.000 0.416 69 Q N -0.147 119.601 119.800 -0.087 0.000 2.278 69 Q HA 0.405 4.745 4.340 0.000 0.000 0.257 69 Q C 0.601 176.535 176.000 -0.109 0.000 0.928 69 Q CA -0.777 54.995 55.803 -0.052 0.000 0.932 69 Q CB 1.732 30.495 28.738 0.042 0.000 1.221 69 Q HN 0.198 nan 8.270 nan 0.000 0.434 70 V N 2.079 121.937 119.914 -0.093 0.000 2.673 70 V HA 0.037 4.157 4.120 0.000 0.000 0.303 70 V C 1.384 177.459 176.094 -0.032 0.000 1.046 70 V CA 0.326 62.546 62.300 -0.134 0.000 1.126 70 V CB -0.482 31.098 31.823 -0.404 0.000 0.934 70 V HN 0.872 nan 8.190 nan 0.000 0.487 71 I N 1.373 121.947 120.570 0.008 0.000 3.718 71 I HA 0.568 4.738 4.170 0.000 0.000 0.297 71 I C 0.567 176.799 176.117 0.191 0.000 1.220 71 I CA 0.488 61.839 61.300 0.085 0.000 1.381 71 I CB 0.778 38.748 38.000 -0.049 0.000 1.238 71 I HN 0.560 nan 8.210 nan 0.000 0.448 72 I N 0.973 121.647 120.570 0.173 0.000 2.908 72 I HA 0.534 4.704 4.170 0.000 0.000 0.300 72 I C -2.249 174.062 176.117 0.323 0.000 1.385 72 I CA -0.868 60.561 61.300 0.214 0.000 1.004 72 I CB 3.120 41.050 38.000 -0.116 0.000 1.309 72 I HN 0.135 nan 8.210 nan 0.000 0.449 73 L N 5.910 127.427 121.223 0.491 0.000 2.455 73 L HA 0.501 4.841 4.340 0.000 0.000 0.264 73 L C -2.063 175.226 176.870 0.699 0.000 0.968 73 L CA -0.400 54.758 54.840 0.529 0.000 0.827 73 L CB 1.981 44.295 42.059 0.424 0.000 1.317 73 L HN 0.573 nan 8.230 nan 0.000 0.407 74 Y N 3.979 124.547 120.300 0.445 0.000 2.328 74 Y HA 0.740 5.290 4.550 0.000 0.000 0.333 74 Y C -0.754 175.264 175.900 0.196 0.000 0.958 74 Y CA -0.153 58.102 58.100 0.259 0.000 1.167 74 Y CB 1.704 40.158 38.460 -0.010 0.000 1.151 74 Y HN 0.555 nan 8.280 nan 0.000 0.470 75 S N 3.599 119.194 115.700 -0.175 0.000 2.536 75 S HA 0.523 4.993 4.470 0.000 0.000 0.271 75 S C 0.013 174.496 174.600 -0.196 0.000 1.134 75 S CA -0.079 58.047 58.200 -0.123 0.000 0.897 75 S CB 0.945 64.206 63.200 0.100 0.000 1.094 75 S HN 1.619 nan 8.310 nan 0.000 0.473 76 G N 3.572 112.258 108.800 -0.189 0.000 2.356 76 G HA2 -0.214 3.746 3.960 0.000 0.000 0.296 76 G HA3 -0.214 3.746 3.960 0.000 0.000 0.296 76 G C 0.259 175.047 174.900 -0.187 0.000 1.022 76 G CA 0.747 45.775 45.100 -0.120 0.000 0.961 76 G HN 1.107 nan 8.290 nan 0.000 0.510 77 D N -1.861 118.307 120.400 -0.385 0.000 2.983 77 D HA -0.155 4.485 4.640 0.000 0.000 0.225 77 D C 0.662 176.827 176.300 -0.225 0.000 1.174 77 D CA 2.090 55.922 54.000 -0.280 0.000 0.831 77 D CB -0.337 40.444 40.800 -0.032 0.000 1.104 77 D HN 0.782 nan 8.370 nan 0.000 0.421 78 K N -0.232 119.940 120.400 -0.380 0.000 2.426 78 K HA 0.643 4.963 4.320 0.000 0.000 0.251 78 K C -0.040 176.362 176.600 -0.330 0.000 0.941 78 K CA -0.742 55.364 56.287 -0.300 0.000 0.808 78 K CB 2.143 34.420 32.500 -0.371 0.000 1.265 78 K HN -0.072 nan 8.250 nan 0.000 0.432 79 I N 2.502 122.940 120.570 -0.220 0.000 2.392 79 I HA 0.304 4.474 4.170 0.000 0.000 0.295 79 I C -1.097 174.858 176.117 -0.271 0.000 0.985 79 I CA -0.736 60.585 61.300 0.035 0.000 1.221 79 I CB 0.720 38.899 38.000 0.299 0.000 1.366 79 I HN 0.440 nan 8.210 nan 0.000 0.467 80 Y N 3.606 124.081 120.300 0.292 0.000 2.361 80 Y HA 0.326 4.876 4.550 0.000 0.000 0.337 80 Y C -0.280 175.785 175.900 0.276 0.000 0.965 80 Y CA -1.107 57.125 58.100 0.219 0.000 1.091 80 Y CB 1.271 39.884 38.460 0.255 0.000 1.182 80 Y HN 0.571 nan 8.280 nan 0.000 0.450 81 D N -0.873 119.660 120.400 0.221 0.000 2.785 81 D HA 0.089 4.729 4.640 0.000 0.000 0.324 81 D C -0.435 175.903 176.300 0.064 0.000 1.523 81 D CA -0.180 53.936 54.000 0.193 0.000 0.789 81 D CB 0.043 40.926 40.800 0.137 0.000 1.171 81 D HN 0.380 nan 8.370 nan 0.000 0.447 82 D N -0.385 119.915 120.400 -0.167 0.000 3.008 82 D HA 0.165 4.806 4.640 0.000 0.000 0.312 82 D C -0.280 175.874 176.300 -0.242 0.000 1.361 82 D CA -0.376 53.521 54.000 -0.172 0.000 0.858 82 D CB -0.077 40.621 40.800 -0.170 0.000 1.098 82 D HN 0.104 nan 8.370 nan 0.000 0.482 83 Y N -0.735 119.638 120.300 0.123 0.000 2.594 83 Y HA 0.238 4.788 4.550 0.000 0.000 0.283 83 Y C 0.115 176.111 175.900 0.160 0.000 1.140 83 Y CA -0.057 58.119 58.100 0.128 0.000 1.261 83 Y CB 0.164 38.708 38.460 0.140 0.000 1.358 83 Y HN -0.018 nan 8.280 nan 0.000 0.513 84 Y N 3.075 123.492 120.300 0.196 0.000 2.593 84 Y HA 0.372 4.922 4.550 0.000 0.000 0.331 84 Y C -2.064 173.878 175.900 0.071 0.000 0.986 84 Y CA -3.728 54.440 58.100 0.114 0.000 1.262 84 Y CB 1.101 39.623 38.460 0.102 0.000 1.098 84 Y HN -0.051 nan 8.280 nan 0.000 0.506 85 P HA -0.179 nan 4.420 nan 0.000 0.216 85 P C 0.889 178.101 177.300 -0.147 0.000 1.150 85 P CA 1.676 64.696 63.100 -0.133 0.000 0.843 85 P CB 0.503 32.112 31.700 -0.150 0.000 0.787 86 D N -1.290 118.916 120.400 -0.322 0.000 2.264 86 D HA -0.031 4.609 4.640 0.000 0.000 0.208 86 D C 1.473 177.805 176.300 0.054 0.000 0.966 86 D CA 0.825 54.736 54.000 -0.149 0.000 0.864 86 D CB -0.293 40.383 40.800 -0.208 0.000 0.933 86 D HN 0.237 nan 8.370 nan 0.000 0.499 87 L N 0.152 121.484 121.223 0.181 0.000 2.700 87 L HA 0.099 4.439 4.340 0.000 0.000 0.234 87 L C 0.492 177.424 176.870 0.104 0.000 1.156 87 L CA -0.429 54.522 54.840 0.185 0.000 0.946 87 L CB 0.259 42.481 42.059 0.271 0.000 1.216 87 L HN -0.251 nan 8.230 nan 0.000 0.493 88 K N 1.412 121.855 120.400 0.072 0.000 2.405 88 K HA 0.077 4.397 4.320 0.000 0.000 0.273 88 K C 1.163 177.792 176.600 0.047 0.000 1.116 88 K CA 1.093 57.411 56.287 0.051 0.000 1.155 88 K CB -0.326 32.189 32.500 0.025 0.000 0.858 88 K HN 0.292 nan 8.250 nan 0.000 0.477 89 G N 4.458 113.293 108.800 0.057 0.000 2.225 89 G HA2 -0.328 3.632 3.960 0.000 0.000 0.254 89 G HA3 -0.328 3.632 3.960 0.000 0.000 0.254 89 G C 0.887 175.840 174.900 0.089 0.000 0.988 89 G CA 0.464 45.606 45.100 0.071 0.000 0.625 89 G HN 0.640 nan 8.290 nan 0.000 0.527 90 R N -0.114 120.407 120.500 0.036 0.000 2.308 90 R HA 0.351 4.691 4.340 0.000 0.000 0.202 90 R C 0.863 177.031 176.300 -0.221 0.000 0.898 90 R CA 0.854 56.936 56.100 -0.030 0.000 1.046 90 R CB 0.870 31.162 30.300 -0.015 0.000 1.026 90 R HN 0.711 nan 8.270 nan 0.000 0.512 91 V N 0.237 120.031 119.914 -0.199 0.000 2.435 91 V HA 0.473 4.593 4.120 0.000 0.000 0.290 91 V C -0.415 175.474 176.094 -0.342 0.000 1.030 91 V CA -0.755 61.324 62.300 -0.368 0.000 0.881 91 V CB 1.329 33.013 31.823 -0.233 0.000 0.983 91 V HN 0.208 nan 8.190 nan 0.000 0.445 92 H N 2.184 121.139 119.070 -0.192 0.000 3.046 92 H HA 0.525 5.081 4.556 0.000 0.000 0.361 92 H C -1.605 173.602 175.328 -0.202 0.000 1.235 92 H CA -0.925 55.028 56.048 -0.158 0.000 1.146 92 H CB 1.313 31.054 29.762 -0.035 0.000 1.859 92 H HN 0.501 nan 8.280 nan 0.000 0.548 93 F N 1.690 121.714 119.950 0.124 0.000 2.471 93 F HA 0.051 4.578 4.527 0.000 0.000 0.353 93 F C 2.105 177.976 175.800 0.118 0.000 1.113 93 F CA 0.598 58.647 58.000 0.082 0.000 1.262 93 F CB 1.322 40.372 39.000 0.083 0.000 1.146 93 F HN 0.734 nan 8.300 nan 0.000 0.578 94 T N -2.247 112.501 114.554 0.323 0.000 3.035 94 T HA 0.016 4.366 4.350 0.000 0.000 0.259 94 T C 0.943 175.744 174.700 0.168 0.000 1.078 94 T CA 0.296 62.541 62.100 0.242 0.000 1.132 94 T CB -0.084 68.961 68.868 0.295 0.000 0.900 94 T HN 0.388 nan 8.240 nan 0.000 0.480 95 S N 1.175 116.972 115.700 0.161 0.000 2.537 95 S HA 0.328 4.798 4.470 0.000 0.000 0.275 95 S C 1.056 175.671 174.600 0.024 0.000 1.272 95 S CA -0.708 57.533 58.200 0.068 0.000 1.050 95 S CB 0.891 64.109 63.200 0.030 0.000 0.961 95 S HN 0.327 nan 8.310 nan 0.000 0.496 96 N N 2.807 121.511 118.700 0.007 0.000 2.250 96 N HA -0.024 4.716 4.740 0.000 0.000 0.181 96 N C -0.249 175.247 175.510 -0.022 0.000 1.017 96 N CA 0.951 54.000 53.050 -0.002 0.000 0.866 96 N CB 0.044 38.529 38.487 -0.003 0.000 0.985 96 N HN 0.678 nan 8.380 nan 0.000 0.429 97 D N 0.145 120.521 120.400 -0.039 0.000 2.460 97 D HA 0.099 4.739 4.640 0.000 0.000 0.268 97 D C 0.953 177.192 176.300 -0.102 0.000 1.153 97 D CA -0.230 53.737 54.000 -0.055 0.000 0.929 97 D CB 0.083 40.859 40.800 -0.040 0.000 1.015 97 D HN 0.153 nan 8.370 nan 0.000 0.502 98 L N 3.520 124.639 121.223 -0.173 0.000 2.056 98 L HA -0.104 4.236 4.340 0.000 0.000 0.207 98 L C 2.232 178.982 176.870 -0.200 0.000 1.078 98 L CA 1.214 55.885 54.840 -0.282 0.000 0.749 98 L CB -0.122 41.561 42.059 -0.627 0.000 0.901 98 L HN 0.302 nan 8.230 nan 0.000 0.433 99 K N -0.848 119.466 120.400 -0.143 0.000 2.218 99 K HA -0.209 4.111 4.320 0.000 0.000 0.205 99 K C 1.952 178.573 176.600 0.035 0.000 1.046 99 K CA 1.677 57.987 56.287 0.038 0.000 0.933 99 K CB -0.634 31.924 32.500 0.097 0.000 0.728 99 K HN 0.333 nan 8.250 nan 0.000 0.454 100 S N 0.053 115.712 115.700 -0.068 0.000 2.515 100 S HA 0.047 4.517 4.470 0.000 0.000 0.231 100 S C 1.149 175.574 174.600 -0.293 0.000 0.987 100 S CA 0.757 58.887 58.200 -0.117 0.000 0.936 100 S CB -0.261 62.879 63.200 -0.099 0.000 0.766 100 S HN 0.718 nan 8.310 nan 0.000 0.528 101 G N 0.204 108.656 108.800 -0.579 0.000 2.207 101 G HA2 -0.012 3.948 3.960 0.000 0.000 0.193 101 G HA3 -0.012 3.948 3.960 0.000 0.000 0.193 101 G C -0.672 173.589 174.900 -1.065 0.000 1.050 101 G CA -0.010 44.253 45.100 -1.396 0.000 0.780 101 G HN 0.480 nan 8.290 nan 0.000 0.504 102 D N 0.494 120.584 120.400 -0.516 0.000 2.346 102 D HA 0.608 5.248 4.640 0.000 0.000 0.255 102 D C 0.852 177.201 176.300 0.083 0.000 1.276 102 D CA 0.253 54.173 54.000 -0.133 0.000 0.941 102 D CB 0.857 41.618 40.800 -0.064 0.000 1.199 102 D HN 0.346 nan 8.370 nan 0.000 0.537 103 A N 2.183 125.190 122.820 0.311 0.000 2.370 103 A HA 0.241 4.561 4.320 0.000 0.000 0.238 103 A C 0.818 178.827 177.584 0.709 0.000 1.289 103 A CA -0.226 52.080 52.037 0.447 0.000 0.885 103 A CB -0.026 19.256 19.000 0.472 0.000 0.961 103 A HN 0.359 nan 8.150 nan 0.000 0.499 104 S N 0.375 116.340 115.700 0.443 0.000 2.568 104 S HA 0.433 4.903 4.470 0.000 0.000 0.282 104 S C 0.172 174.888 174.600 0.192 0.000 1.338 104 S CA 0.292 58.659 58.200 0.277 0.000 1.045 104 S CB 0.342 63.589 63.200 0.078 0.000 0.873 104 S HN 0.634 nan 8.310 nan 0.000 0.516 105 I N -0.598 119.822 120.570 -0.249 0.000 2.934 105 I HA 0.672 4.842 4.170 0.000 0.000 0.306 105 I C -0.950 174.947 176.117 -0.368 0.000 1.110 105 I CA -1.118 59.927 61.300 -0.425 0.000 1.019 105 I CB 2.009 39.410 38.000 -0.998 0.000 1.227 105 I HN 0.230 nan 8.210 nan 0.000 0.434 106 N N 2.444 120.974 118.700 -0.283 0.000 2.405 106 N HA 0.612 5.352 4.740 0.000 0.000 0.299 106 N C -1.187 174.047 175.510 -0.459 0.000 1.075 106 N CA -0.504 52.393 53.050 -0.255 0.000 0.884 106 N CB 2.479 40.925 38.487 -0.067 0.000 1.194 106 N HN 0.502 nan 8.380 nan 0.000 0.491 107 V N 1.780 121.480 119.914 -0.357 0.000 2.305 107 V HA 0.283 4.403 4.120 0.000 0.000 0.275 107 V C 0.280 176.260 176.094 -0.190 0.000 1.020 107 V CA -0.838 61.270 62.300 -0.320 0.000 0.811 107 V CB 0.574 32.191 31.823 -0.344 0.000 1.031 107 V HN 0.784 nan 8.190 nan 0.000 0.439 108 T N 0.885 115.343 114.554 -0.159 0.000 2.882 108 T HA 0.362 4.712 4.350 0.000 0.000 0.287 108 T C 0.573 175.256 174.700 -0.029 0.000 1.014 108 T CA -0.266 61.800 62.100 -0.055 0.000 1.049 108 T CB 0.522 69.400 68.868 0.017 0.000 1.001 108 T HN 0.742 nan 8.240 nan 0.000 0.525 109 N N 0.338 119.032 118.700 -0.009 0.000 2.667 109 N HA -0.153 4.587 4.740 0.000 0.000 0.263 109 N C -0.719 174.791 175.510 -0.001 0.000 1.038 109 N CA 0.135 53.185 53.050 -0.000 0.000 0.749 109 N CB -1.658 36.835 38.487 0.009 0.000 0.892 109 N HN 0.723 nan 8.380 nan 0.000 0.546 110 L N 0.803 122.021 121.223 -0.007 0.000 2.513 110 L HA 0.003 4.343 4.340 0.000 0.000 0.272 110 L C 1.160 178.040 176.870 0.016 0.000 1.187 110 L CA 0.375 55.215 54.840 -0.000 0.000 0.895 110 L CB 0.373 42.427 42.059 -0.009 0.000 1.147 110 L HN 0.389 nan 8.230 nan 0.000 0.483 111 Q N 2.895 122.713 119.800 0.030 0.000 2.286 111 Q HA 0.350 4.691 4.340 0.000 0.000 0.250 111 Q C 0.860 176.886 176.000 0.043 0.000 1.021 111 Q CA -0.766 55.057 55.803 0.034 0.000 0.930 111 Q CB 1.294 30.054 28.738 0.036 0.000 1.266 111 Q HN 0.580 nan 8.270 nan 0.000 0.491 112 L N 0.531 121.778 121.223 0.039 0.000 2.395 112 L HA -0.092 4.248 4.340 0.000 0.000 0.218 112 L C 1.884 178.785 176.870 0.053 0.000 1.130 112 L CA 0.909 55.774 54.840 0.042 0.000 0.826 112 L CB -0.137 41.940 42.059 0.031 0.000 0.941 112 L HN 0.568 nan 8.230 nan 0.000 0.451 113 S N -2.090 113.644 115.700 0.057 0.000 2.522 113 S HA -0.061 4.409 4.470 0.000 0.000 0.227 113 S C 1.121 175.783 174.600 0.104 0.000 0.986 113 S CA 0.321 58.563 58.200 0.069 0.000 0.929 113 S CB -0.191 63.044 63.200 0.059 0.000 0.769 113 S HN 0.336 nan 8.310 nan 0.000 0.529 114 D N 1.484 121.953 120.400 0.117 0.000 2.349 114 D HA 0.229 4.869 4.640 0.000 0.000 0.224 114 D C 0.323 176.742 176.300 0.198 0.000 1.029 114 D CA 0.053 54.158 54.000 0.175 0.000 0.879 114 D CB -0.138 40.754 40.800 0.154 0.000 0.906 114 D HN 0.472 nan 8.370 nan 0.000 0.528 115 I N 0.967 121.616 120.570 0.130 0.000 2.598 115 I HA 0.285 4.455 4.170 0.000 0.000 0.284 115 I C 1.243 177.417 176.117 0.094 0.000 1.140 115 I CA 0.427 61.801 61.300 0.123 0.000 1.420 115 I CB 0.687 38.735 38.000 0.080 0.000 1.387 115 I HN -0.042 nan 8.210 nan 0.000 0.553 116 G N 3.829 112.700 108.800 0.119 0.000 2.317 116 G HA2 0.197 4.157 3.960 0.000 0.000 0.293 116 G HA3 0.197 4.157 3.960 0.000 0.000 0.293 116 G C -1.221 173.717 174.900 0.062 0.000 1.287 116 G CA -0.769 44.341 45.100 0.017 0.000 0.850 116 G HN 0.368 nan 8.290 nan 0.000 0.515 117 T N 0.978 115.518 114.554 -0.024 0.000 2.744 117 T HA 0.550 4.900 4.350 0.000 0.000 0.291 117 T C -1.075 173.525 174.700 -0.165 0.000 0.957 117 T CA 0.236 62.341 62.100 0.008 0.000 1.002 117 T CB 0.611 69.513 68.868 0.057 0.000 0.919 117 T HN 0.330 nan 8.240 nan 0.000 0.468 118 Y N 2.228 122.519 120.300 -0.014 0.000 2.335 118 Y HA 0.427 4.977 4.550 0.000 0.000 0.339 118 Y C 0.595 176.544 175.900 0.083 0.000 0.987 118 Y CA -0.835 57.316 58.100 0.086 0.000 1.140 118 Y CB 1.377 39.932 38.460 0.159 0.000 1.173 118 Y HN 0.530 nan 8.280 nan 0.000 0.486 119 Q N 2.916 122.796 119.800 0.132 0.000 2.316 119 Q HA 0.506 4.846 4.340 0.000 0.000 0.264 119 Q C -1.467 174.300 176.000 -0.388 0.000 0.987 119 Q CA -0.733 55.009 55.803 -0.103 0.000 0.852 119 Q CB 1.493 30.160 28.738 -0.118 0.000 1.287 119 Q HN 0.848 nan 8.270 nan 0.000 0.448 120 c N 5.121 123.267 118.600 -0.756 0.000 2.264 120 c HA 0.524 5.094 4.570 0.000 0.000 0.324 120 c C -0.802 172.942 174.090 -0.578 0.000 1.267 120 c CA -0.456 55.161 56.329 -1.187 0.000 1.618 120 c CB -0.373 41.235 42.510 -1.504 0.000 2.278 120 c HN 0.802 nan 8.230 nan 0.000 0.499 121 K N 5.018 125.154 120.400 -0.440 0.000 2.265 121 K HA 0.608 4.928 4.320 0.000 0.000 0.267 121 K C -1.056 175.388 176.600 -0.261 0.000 0.994 121 K CA -0.399 55.724 56.287 -0.274 0.000 0.860 121 K CB 1.777 34.165 32.500 -0.188 0.000 1.099 121 K HN 0.560 nan 8.250 nan 0.000 0.448 122 V N 4.200 123.951 119.914 -0.271 0.000 2.384 122 V HA 0.325 4.445 4.120 0.000 0.000 0.287 122 V C -0.399 175.539 176.094 -0.259 0.000 1.020 122 V CA -0.856 61.239 62.300 -0.340 0.000 0.850 122 V CB 1.330 32.800 31.823 -0.588 0.000 0.987 122 V HN 0.656 nan 8.190 nan 0.000 0.436 123 K N 3.800 124.077 120.400 -0.206 0.000 2.270 123 K HA 0.687 5.007 4.320 0.000 0.000 0.255 123 K C -0.741 175.783 176.600 -0.127 0.000 0.936 123 K CA -0.874 55.329 56.287 -0.140 0.000 0.809 123 K CB 2.483 34.928 32.500 -0.091 0.000 1.131 123 K HN 0.517 nan 8.250 nan 0.000 0.427 124 K N 2.038 122.382 120.400 -0.094 0.000 2.790 124 K HA 0.261 4.582 4.320 0.000 0.000 0.253 124 K C -1.204 175.377 176.600 -0.031 0.000 1.082 124 K CA -0.330 55.927 56.287 -0.051 0.000 1.067 124 K CB 1.371 33.848 32.500 -0.039 0.000 1.284 124 K HN 0.824 nan 8.250 nan 0.000 0.529 125 A N 4.070 126.874 122.820 -0.026 0.000 2.565 125 A HA 0.147 4.467 4.320 0.000 0.000 0.237 125 A C -1.610 175.967 177.584 -0.012 0.000 1.053 125 A CA -0.594 51.430 52.037 -0.021 0.000 0.755 125 A CB -0.060 18.929 19.000 -0.018 0.000 0.980 125 A HN 0.589 nan 8.150 nan 0.000 0.506 126 P HA 0.067 nan 4.420 nan 0.000 0.249 126 P C 0.783 178.070 177.300 -0.023 0.000 1.229 126 P CA 0.682 63.772 63.100 -0.017 0.000 0.788 126 P CB -0.105 31.587 31.700 -0.012 0.000 1.072 127 G N 0.518 109.304 108.800 -0.023 0.000 2.441 127 G HA2 0.405 4.365 3.960 0.000 0.000 0.243 127 G HA3 0.405 4.365 3.960 0.000 0.000 0.243 127 G C -0.589 174.279 174.900 -0.053 0.000 1.281 127 G CA 0.044 45.125 45.100 -0.031 0.000 0.854 127 G HN 0.039 nan 8.290 nan 0.000 0.560 128 V N 0.183 120.064 119.914 -0.056 0.000 2.777 128 V HA 0.821 4.941 4.120 0.000 0.000 0.306 128 V C -0.025 176.024 176.094 -0.075 0.000 1.112 128 V CA -0.740 61.514 62.300 -0.076 0.000 0.917 128 V CB 1.078 32.862 31.823 -0.065 0.000 1.018 128 V HN 1.358 nan 8.190 nan 0.000 0.426 129 A N 3.955 126.713 122.820 -0.103 0.000 2.539 129 A HA 0.978 5.298 4.320 0.000 0.000 0.296 129 A C -0.933 176.577 177.584 -0.124 0.000 1.073 129 A CA -0.714 51.269 52.037 -0.090 0.000 0.700 129 A CB 1.932 20.893 19.000 -0.065 0.000 1.296 129 A HN 1.041 nan 8.150 nan 0.000 0.405 130 N N 0.983 119.616 118.700 -0.112 0.000 2.329 130 N HA 0.561 5.301 4.740 0.000 0.000 0.282 130 N C -1.339 174.092 175.510 -0.131 0.000 1.198 130 N CA -0.768 52.193 53.050 -0.149 0.000 0.790 130 N CB 2.560 40.959 38.487 -0.146 0.000 1.579 130 N HN 0.681 nan 8.380 nan 0.000 0.475 131 K N 1.118 121.411 120.400 -0.179 0.000 2.427 131 K HA 0.375 4.695 4.320 0.000 0.000 0.252 131 K C -1.327 175.178 176.600 -0.158 0.000 0.931 131 K CA -0.661 55.541 56.287 -0.141 0.000 0.793 131 K CB 2.198 34.623 32.500 -0.124 0.000 1.211 131 K HN 0.474 nan 8.250 nan 0.000 0.426 132 K N 3.659 123.987 120.400 -0.120 0.000 2.118 132 K HA 0.536 4.856 4.320 0.000 0.000 0.254 132 K C -0.641 175.856 176.600 -0.171 0.000 0.961 132 K CA -0.808 55.384 56.287 -0.158 0.000 0.876 132 K CB 1.438 33.818 32.500 -0.200 0.000 1.077 132 K HN 0.503 nan 8.250 nan 0.000 0.440 133 I N 2.541 123.006 120.570 -0.174 0.000 2.548 133 I HA 0.153 4.323 4.170 0.000 0.000 0.287 133 I C -0.827 175.209 176.117 -0.134 0.000 1.103 133 I CA -0.767 60.473 61.300 -0.100 0.000 1.049 133 I CB 1.695 39.748 38.000 0.088 0.000 1.232 133 I HN 0.498 nan 8.210 nan 0.000 0.429 134 H N 6.562 125.704 119.070 0.120 0.000 2.690 134 H HA 0.338 4.894 4.556 0.000 0.000 0.289 134 H C -0.778 174.618 175.328 0.114 0.000 1.089 134 H CA -0.688 55.430 56.048 0.117 0.000 1.299 134 H CB 1.870 31.673 29.762 0.068 0.000 1.405 134 H HN 0.272 nan 8.280 nan 0.000 0.463 135 L N 4.775 126.155 121.223 0.260 0.000 2.275 135 L HA 0.252 4.592 4.340 0.000 0.000 0.288 135 L C -0.483 176.476 176.870 0.149 0.000 1.046 135 L CA -0.449 54.491 54.840 0.167 0.000 0.805 135 L CB 1.079 43.225 42.059 0.145 0.000 1.193 135 L HN 0.259 nan 8.230 nan 0.000 0.426 136 V N 5.369 125.340 119.914 0.095 0.000 2.667 136 V HA 0.779 4.899 4.120 0.000 0.000 0.308 136 V C -0.186 175.939 176.094 0.052 0.000 1.048 136 V CA -0.595 61.749 62.300 0.073 0.000 0.928 136 V CB 1.887 33.744 31.823 0.056 0.000 1.004 136 V HN 0.590 nan 8.190 nan 0.000 0.444 137 V N 0.000 119.943 119.914 0.048 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.321 62.300 0.036 0.000 1.235 137 V CB 0.000 31.846 31.823 0.039 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556