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 3oi1_1_Q DATA FIRST_RESID 6 DATA SEQUENCE RMKYRKQQRG RLKGATKGGD YVAFGDYGLV ALEPAWITAQ QIEAARVAMV DATA SEQUENCE RHFRRGGKIF IRIFPDKPYT KKPLEVRMGK GKGNVEGYVA VVKPGRVMFE DATA SEQUENCE VAGVTEEQAM EALRIAGHKL PIKTKIVRRD AYDEAQ 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.286 176.300 -0.024 0.000 0.893 6 R CA 0.000 56.075 56.100 -0.042 0.000 0.921 6 R CB 0.000 30.285 30.300 -0.024 0.000 0.687 7 M N -1.027 118.560 119.600 -0.022 0.000 1.867 7 M HA 0.349 4.829 4.480 -0.000 0.000 0.510 7 M C -0.185 176.120 176.300 0.008 0.000 2.192 7 M CA -0.637 54.658 55.300 -0.007 0.000 0.956 7 M CB -0.278 32.310 32.600 -0.021 0.000 3.846 7 M HN -0.078 nan 8.290 nan 0.000 0.864 8 K N 1.508 121.898 120.400 -0.017 0.000 2.517 8 K HA -0.220 4.100 4.320 -0.000 0.000 0.278 8 K C -0.836 175.794 176.600 0.050 0.000 1.467 8 K CA 1.416 57.679 56.287 -0.040 0.000 0.900 8 K CB -1.229 31.223 32.500 -0.080 0.000 0.907 8 K HN 0.591 nan 8.250 nan 0.000 0.949 9 Y N -0.051 120.258 120.300 0.016 0.000 2.335 9 Y HA 0.723 5.273 4.550 -0.000 0.000 0.339 9 Y C 0.358 176.273 175.900 0.025 0.000 0.987 9 Y CA -1.143 56.968 58.100 0.019 0.000 1.140 9 Y CB 1.135 39.602 38.460 0.012 0.000 1.173 9 Y HN 0.383 nan 8.280 nan 0.000 0.486 10 R N 3.049 123.711 120.500 0.270 0.000 2.710 10 R HA 0.502 4.842 4.340 -0.000 0.000 0.270 10 R C -1.837 174.521 176.300 0.097 0.000 1.021 10 R CA -1.476 54.738 56.100 0.190 0.000 0.889 10 R CB 2.151 32.567 30.300 0.193 0.000 1.243 10 R HN 0.838 nan 8.270 nan 0.000 0.464 11 K N 1.815 122.257 120.400 0.069 0.000 2.848 11 K HA -0.122 4.198 4.320 -0.000 0.000 1.000 11 K C -2.031 174.576 176.600 0.011 0.000 1.338 11 K CA 0.019 56.308 56.287 0.004 0.000 1.112 11 K CB -0.077 32.412 32.500 -0.018 0.000 3.367 11 K HN 0.773 nan 8.250 nan 0.000 0.114 12 Q N 2.837 122.632 119.800 -0.008 0.000 2.482 12 Q HA 0.399 4.739 4.340 -0.000 0.000 0.286 12 Q C -0.595 175.396 176.000 -0.014 0.000 1.007 12 Q CA -1.209 54.599 55.803 0.008 0.000 0.801 12 Q CB 1.369 30.133 28.738 0.043 0.000 1.455 12 Q HN 0.496 nan 8.270 nan 0.000 0.398 13 Q N 0.276 120.080 119.800 0.006 0.000 3.138 13 Q HA -0.044 4.296 4.340 -0.000 0.000 0.212 13 Q C 0.634 176.649 176.000 0.025 0.000 1.175 13 Q CA 1.127 56.940 55.803 0.016 0.000 1.180 13 Q CB 0.502 29.258 28.738 0.029 0.000 1.378 13 Q HN 0.654 nan 8.270 nan 0.000 0.667 14 R N -1.099 119.447 120.500 0.076 0.000 2.098 14 R HA 0.224 4.564 4.340 -0.000 0.000 0.203 14 R C -0.202 176.231 176.300 0.222 0.000 1.166 14 R CA 0.597 56.801 56.100 0.173 0.000 1.090 14 R CB 0.262 30.714 30.300 0.253 0.000 0.992 14 R HN 0.861 nan 8.270 nan 0.000 0.477 15 G N 2.137 111.038 108.800 0.168 0.000 3.000 15 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.686 15 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.686 15 G C -0.757 174.260 174.900 0.195 0.000 1.114 15 G CA -0.005 45.183 45.100 0.147 0.000 0.902 15 G HN 0.365 nan 8.290 nan 0.000 0.564 16 R N 1.372 121.949 120.500 0.130 0.000 2.615 16 R HA 0.464 4.804 4.340 -0.000 0.000 0.270 16 R C 1.097 177.471 176.300 0.124 0.000 1.081 16 R CA -0.780 55.388 56.100 0.113 0.000 1.154 16 R CB 0.182 30.518 30.300 0.060 0.000 1.063 16 R HN 0.507 nan 8.270 nan 0.000 0.519 17 L N 4.908 126.195 121.223 0.107 0.000 2.423 17 L HA 0.208 4.548 4.340 -0.000 0.000 0.249 17 L C 0.373 177.274 176.870 0.051 0.000 1.276 17 L CA -0.161 54.735 54.840 0.093 0.000 1.199 17 L CB -0.374 41.734 42.059 0.082 0.000 1.407 17 L HN 0.565 nan 8.230 nan 0.000 0.410 18 K N 0.934 121.363 120.400 0.048 0.000 2.462 18 K HA 0.259 4.579 4.320 -0.000 0.000 0.257 18 K C 0.970 177.585 176.600 0.026 0.000 1.062 18 K CA -0.240 56.066 56.287 0.031 0.000 0.923 18 K CB 0.193 32.710 32.500 0.029 0.000 1.210 18 K HN 0.462 nan 8.250 nan 0.000 0.502 19 G N -0.232 108.580 108.800 0.019 0.000 2.391 19 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.231 19 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.231 19 G C 0.306 175.215 174.900 0.016 0.000 1.107 19 G CA 0.445 45.554 45.100 0.015 0.000 0.863 19 G HN 0.597 nan 8.290 nan 0.000 0.482 20 A N 2.333 125.160 122.820 0.012 0.000 2.579 20 A HA 0.365 4.685 4.320 -0.000 0.000 0.273 20 A C 1.938 179.524 177.584 0.003 0.000 1.363 20 A CA 0.718 52.761 52.037 0.010 0.000 0.953 20 A CB -0.291 18.713 19.000 0.008 0.000 1.034 20 A HN 0.717 nan 8.150 nan 0.000 0.536 21 T N 0.344 114.900 114.554 0.005 0.000 3.070 21 T HA -0.096 4.254 4.350 -0.000 0.000 0.270 21 T C 1.176 175.870 174.700 -0.010 0.000 1.175 21 T CA 1.404 63.504 62.100 -0.000 0.000 1.073 21 T CB -0.128 68.742 68.868 0.004 0.000 0.840 21 T HN 0.408 nan 8.240 nan 0.000 0.576 22 K N 0.160 120.552 120.400 -0.013 0.000 2.589 22 K HA 0.213 4.533 4.320 -0.000 0.000 0.198 22 K C 0.740 177.319 176.600 -0.035 0.000 1.114 22 K CA -0.102 56.168 56.287 -0.029 0.000 1.070 22 K CB 1.318 33.803 32.500 -0.023 0.000 0.860 22 K HN 0.209 nan 8.250 nan 0.000 0.536 23 G N 0.435 109.221 108.800 -0.024 0.000 3.714 23 G HA2 0.415 4.375 3.960 -0.000 0.000 0.276 23 G HA3 0.415 4.375 3.960 -0.000 0.000 0.276 23 G C 0.471 175.351 174.900 -0.033 0.000 1.058 23 G CA -0.153 44.930 45.100 -0.027 0.000 1.700 23 G HN 0.185 nan 8.290 nan 0.000 0.605 24 G N 1.115 109.881 108.800 -0.058 0.000 5.310 24 G HA2 0.215 4.175 3.960 -0.000 0.000 0.203 24 G HA3 0.215 4.175 3.960 -0.000 0.000 0.203 24 G C -0.136 174.702 174.900 -0.104 0.000 0.800 24 G CA -0.272 44.794 45.100 -0.058 0.000 0.754 24 G HN 0.550 nan 8.290 nan 0.000 0.308 25 D N 0.153 120.441 120.400 -0.187 0.000 2.403 25 D HA 0.612 5.252 4.640 -0.000 0.000 0.278 25 D C 0.140 176.288 176.300 -0.254 0.000 1.230 25 D CA -0.424 53.341 54.000 -0.391 0.000 1.062 25 D CB 0.313 40.709 40.800 -0.674 0.000 1.119 25 D HN 0.379 nan 8.370 nan 0.000 0.557 26 Y N -3.703 116.536 120.300 -0.103 0.000 2.615 26 Y HA 0.513 5.063 4.550 -0.000 0.000 0.341 26 Y C -0.863 175.037 175.900 0.000 0.000 1.089 26 Y CA -1.958 56.108 58.100 -0.056 0.000 1.049 26 Y CB 0.287 38.686 38.460 -0.102 0.000 1.296 26 Y HN 0.121 nan 8.280 nan 0.000 0.470 27 V N 1.689 121.759 119.914 0.261 0.000 2.644 27 V HA 0.307 4.427 4.120 -0.000 0.000 0.305 27 V C 0.680 176.958 176.094 0.306 0.000 1.053 27 V CA 1.374 63.791 62.300 0.195 0.000 1.186 27 V CB 0.257 32.151 31.823 0.118 0.000 0.895 27 V HN 1.104 nan 8.190 nan 0.000 0.490 28 A N 3.376 126.330 122.820 0.224 0.000 2.664 28 A HA 0.538 4.858 4.320 -0.000 0.000 0.222 28 A C 0.366 177.804 177.584 -0.245 0.000 1.320 28 A CA -0.037 52.086 52.037 0.143 0.000 1.029 28 A CB 0.260 19.425 19.000 0.275 0.000 1.318 28 A HN 0.589 nan 8.150 nan 0.000 0.589 29 F N -0.519 119.248 119.950 -0.305 0.000 3.188 29 F HA 0.621 5.148 4.527 -0.000 0.000 0.198 29 F C 1.766 177.244 175.800 -0.537 0.000 1.589 29 F CA -0.366 57.227 58.000 -0.679 0.000 0.914 29 F CB -0.769 37.289 39.000 -1.569 0.000 1.928 29 F HN 0.132 nan 8.300 nan 0.000 0.334 30 G N 0.491 108.998 108.800 -0.488 0.000 3.016 30 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.701 30 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.701 30 G C 0.300 175.205 174.900 0.010 0.000 1.252 30 G CA 0.636 45.775 45.100 0.065 0.000 1.329 30 G HN 0.577 nan 8.290 nan 0.000 0.790 31 D N -1.644 118.762 120.400 0.010 0.000 2.262 31 D HA 0.082 4.722 4.640 -0.000 0.000 0.212 31 D C 0.171 176.210 176.300 -0.435 0.000 0.964 31 D CA 1.051 54.903 54.000 -0.247 0.000 0.875 31 D CB 0.364 40.958 40.800 -0.345 0.000 0.996 31 D HN 0.363 nan 8.370 nan 0.000 0.497 32 Y N -0.023 120.343 120.300 0.110 0.000 2.549 32 Y HA 0.571 5.121 4.550 -0.000 0.000 0.339 32 Y C 0.784 176.758 175.900 0.123 0.000 1.053 32 Y CA -0.953 57.209 58.100 0.103 0.000 1.105 32 Y CB 2.374 40.892 38.460 0.096 0.000 1.258 32 Y HN -0.243 nan 8.280 nan 0.000 0.478 33 G N 0.882 109.844 108.800 0.271 0.000 2.619 33 G HA2 0.566 4.526 3.960 -0.000 0.000 0.296 33 G HA3 0.566 4.526 3.960 -0.000 0.000 0.296 33 G C -2.488 172.517 174.900 0.175 0.000 1.334 33 G CA -0.748 44.472 45.100 0.201 0.000 0.934 33 G HN 0.422 nan 8.290 nan 0.000 0.476 34 L N 2.047 123.378 121.223 0.179 0.000 2.316 34 L HA 0.695 5.035 4.340 -0.000 0.000 0.280 34 L C -0.243 176.700 176.870 0.120 0.000 1.006 34 L CA -1.085 53.854 54.840 0.164 0.000 0.836 34 L CB 1.288 43.503 42.059 0.260 0.000 1.221 34 L HN 0.459 nan 8.230 nan 0.000 0.418 35 V N 5.494 125.454 119.914 0.078 0.000 2.547 35 V HA 0.879 4.999 4.120 -0.000 0.000 0.299 35 V C 0.411 176.526 176.094 0.036 0.000 1.040 35 V CA -0.208 62.118 62.300 0.044 0.000 0.913 35 V CB 1.615 33.459 31.823 0.034 0.000 0.992 35 V HN 1.045 nan 8.190 nan 0.000 0.449 36 A N 5.422 128.254 122.820 0.019 0.000 2.462 36 A HA 0.494 4.814 4.320 -0.000 0.000 0.243 36 A C 0.548 178.140 177.584 0.013 0.000 1.076 36 A CA 0.013 52.061 52.037 0.017 0.000 0.773 36 A CB 0.321 19.326 19.000 0.008 0.000 1.010 36 A HN 1.079 nan 8.150 nan 0.000 0.493 37 L N 0.122 121.352 121.223 0.012 0.000 2.717 37 L HA 0.230 4.570 4.340 -0.000 0.000 0.239 37 L C 0.225 177.098 176.870 0.005 0.000 1.086 37 L CA 0.457 55.301 54.840 0.007 0.000 0.897 37 L CB 0.268 42.330 42.059 0.005 0.000 1.214 37 L HN 0.825 nan 8.230 nan 0.000 0.508 38 E N 0.189 120.392 120.200 0.005 0.000 2.343 38 E HA 0.336 4.686 4.350 -0.000 0.000 0.270 38 E C -2.567 174.037 176.600 0.006 0.000 0.895 38 E CA -2.073 54.328 56.400 0.001 0.000 0.767 38 E CB 1.747 31.444 29.700 -0.006 0.000 1.248 38 E HN -0.187 nan 8.360 nan 0.000 0.440 39 P HA 0.285 nan 4.420 nan 0.000 0.271 39 P C -1.247 176.057 177.300 0.007 0.000 1.216 39 P CA -0.120 62.990 63.100 0.016 0.000 0.776 39 P CB 0.946 32.653 31.700 0.011 0.000 0.881 40 A N 2.444 125.292 122.820 0.047 0.000 2.590 40 A HA 0.457 4.777 4.320 -0.000 0.000 0.296 40 A C -1.750 175.960 177.584 0.210 0.000 1.050 40 A CA -0.749 51.313 52.037 0.042 0.000 0.697 40 A CB 0.566 19.584 19.000 0.030 0.000 1.277 40 A HN 0.299 nan 8.150 nan 0.000 0.411 41 W N 1.565 122.857 121.300 -0.014 0.000 2.345 41 W HA 0.542 5.202 4.660 -0.000 0.000 0.308 41 W C -0.449 176.043 176.519 -0.046 0.000 1.273 41 W CA -0.835 56.496 57.345 -0.023 0.000 1.243 41 W CB 0.447 29.892 29.460 -0.025 0.000 1.260 41 W HN 0.377 nan 8.180 nan 0.000 0.509 42 I N 3.562 124.232 120.570 0.168 0.000 2.304 42 I HA 0.093 4.263 4.170 -0.000 0.000 0.291 42 I C 1.032 177.172 176.117 0.038 0.000 1.018 42 I CA -0.277 61.072 61.300 0.081 0.000 1.260 42 I CB 0.785 38.822 38.000 0.061 0.000 1.390 42 I HN 0.288 nan 8.210 nan 0.000 0.475 43 T N 2.920 117.483 114.554 0.014 0.000 2.918 43 T HA 0.335 4.685 4.350 -0.000 0.000 0.302 43 T C 1.423 176.111 174.700 -0.020 0.000 1.045 43 T CA -0.197 61.889 62.100 -0.023 0.000 1.114 43 T CB 1.260 70.096 68.868 -0.053 0.000 0.965 43 T HN 0.639 nan 8.240 nan 0.000 0.540 44 A N 2.275 125.074 122.820 -0.035 0.000 1.948 44 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 44 A C 2.491 180.063 177.584 -0.020 0.000 1.177 44 A CA 1.686 53.691 52.037 -0.054 0.000 0.636 44 A CB -0.798 18.171 19.000 -0.052 0.000 0.815 44 A HN 0.924 nan 8.150 nan 0.000 0.449 45 Q N -0.160 119.634 119.800 -0.011 0.000 2.124 45 Q HA -0.253 4.087 4.340 -0.000 0.000 0.202 45 Q C 1.965 177.965 176.000 0.001 0.000 0.977 45 Q CA 1.878 57.678 55.803 -0.005 0.000 0.850 45 Q CB -0.593 28.140 28.738 -0.009 0.000 0.901 45 Q HN 0.884 nan 8.270 nan 0.000 0.429 46 Q N 0.496 120.301 119.800 0.008 0.000 2.062 46 Q HA 0.021 4.361 4.340 -0.000 0.000 0.196 46 Q C 2.369 178.400 176.000 0.052 0.000 0.967 46 Q CA 0.715 56.531 55.803 0.023 0.000 0.832 46 Q CB -0.143 28.614 28.738 0.032 0.000 0.899 46 Q HN 0.255 nan 8.270 nan 0.000 0.442 47 I N 1.177 121.800 120.570 0.088 0.000 2.143 47 I HA -0.369 3.801 4.170 -0.000 0.000 0.245 47 I C 2.493 178.675 176.117 0.108 0.000 1.068 47 I CA 1.578 62.985 61.300 0.178 0.000 1.326 47 I CB -0.185 37.883 38.000 0.113 0.000 1.028 47 I HN 0.259 nan 8.210 nan 0.000 0.412 48 E N 1.138 121.363 120.200 0.042 0.000 2.017 48 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 48 E C 2.139 178.730 176.600 -0.015 0.000 0.997 48 E CA 1.829 58.238 56.400 0.015 0.000 0.804 48 E CB -0.398 29.304 29.700 0.003 0.000 0.757 48 E HN 0.397 nan 8.360 nan 0.000 0.448 49 A N 1.117 123.925 122.820 -0.019 0.000 1.915 49 A HA -0.258 4.062 4.320 -0.000 0.000 0.220 49 A C 2.500 180.035 177.584 -0.081 0.000 1.198 49 A CA 3.108 55.121 52.037 -0.039 0.000 0.647 49 A CB -1.444 17.541 19.000 -0.026 0.000 0.825 49 A HN 0.467 nan 8.150 nan 0.000 0.456 50 A N -0.798 121.953 122.820 -0.116 0.000 1.845 50 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 50 A C 2.202 179.604 177.584 -0.304 0.000 1.195 50 A CA 1.909 53.785 52.037 -0.268 0.000 0.616 50 A CB -0.693 18.031 19.000 -0.461 0.000 0.832 50 A HN 0.585 nan 8.150 nan 0.000 0.443 51 R N -0.480 119.879 120.500 -0.235 0.000 2.223 51 R HA -0.222 4.118 4.340 -0.000 0.000 0.229 51 R C 2.171 178.402 176.300 -0.115 0.000 1.105 51 R CA 2.922 58.946 56.100 -0.127 0.000 0.880 51 R CB -1.034 29.270 30.300 0.007 0.000 0.853 51 R HN 0.519 nan 8.270 nan 0.000 0.429 52 V N 0.725 120.594 119.914 -0.075 0.000 2.317 52 V HA -0.284 3.836 4.120 -0.000 0.000 0.251 52 V C 2.270 178.300 176.094 -0.107 0.000 1.065 52 V CA 2.531 64.789 62.300 -0.070 0.000 1.049 52 V CB -0.954 30.841 31.823 -0.046 0.000 0.651 52 V HN 0.615 nan 8.190 nan 0.000 0.450 53 A N -0.516 122.230 122.820 -0.123 0.000 1.903 53 A HA -0.319 4.001 4.320 -0.000 0.000 0.219 53 A C 2.267 179.735 177.584 -0.194 0.000 1.191 53 A CA 2.888 54.844 52.037 -0.133 0.000 0.638 53 A CB -0.697 18.224 19.000 -0.132 0.000 0.823 53 A HN 0.669 nan 8.150 nan 0.000 0.451 54 M N -0.696 118.749 119.600 -0.258 0.000 2.066 54 M HA -0.146 4.334 4.480 -0.000 0.000 0.259 54 M C 2.257 178.190 176.300 -0.613 0.000 1.074 54 M CA 2.221 57.275 55.300 -0.409 0.000 1.114 54 M CB -0.400 32.022 32.600 -0.296 0.000 1.306 54 M HN 0.463 nan 8.290 nan 0.000 0.411 55 V N -0.590 119.128 119.914 -0.327 0.000 2.324 55 V HA -0.325 3.795 4.120 -0.000 0.000 0.250 55 V C 2.176 178.158 176.094 -0.187 0.000 1.060 55 V CA 2.413 64.602 62.300 -0.186 0.000 1.042 55 V CB -0.699 31.125 31.823 0.002 0.000 0.650 55 V HN 0.541 nan 8.190 nan 0.000 0.450 56 R N -0.604 119.800 120.500 -0.160 0.000 2.091 56 R HA -0.197 4.143 4.340 -0.000 0.000 0.238 56 R C 2.561 178.780 176.300 -0.136 0.000 1.136 56 R CA 2.122 58.157 56.100 -0.107 0.000 0.959 56 R CB -0.874 29.376 30.300 -0.084 0.000 0.856 56 R HN 0.865 nan 8.270 nan 0.000 0.437 57 H N -0.099 118.781 119.070 -0.315 0.000 2.290 57 H HA -0.158 4.398 4.556 -0.000 0.000 0.298 57 H C -0.036 175.207 175.328 -0.141 0.000 1.087 57 H CA 1.712 57.604 56.048 -0.260 0.000 1.291 57 H CB -0.098 29.460 29.762 -0.340 0.000 1.369 57 H HN 0.198 nan 8.280 nan 0.000 0.492 58 F N 2.222 122.231 119.950 0.098 0.000 2.508 58 F HA 0.347 4.874 4.527 -0.000 0.000 0.329 58 F C 0.167 175.969 175.800 0.003 0.000 1.198 58 F CA -1.424 56.595 58.000 0.032 0.000 1.268 58 F CB -0.830 38.243 39.000 0.123 0.000 1.584 58 F HN -0.075 nan 8.300 nan 0.000 0.570 59 R N 1.282 121.861 120.500 0.131 0.000 2.494 59 R HA 0.043 4.383 4.340 -0.000 0.000 0.291 59 R C 0.468 176.837 176.300 0.116 0.000 0.953 59 R CA -0.228 55.928 56.100 0.093 0.000 1.098 59 R CB 0.178 30.492 30.300 0.023 0.000 0.911 59 R HN 0.787 nan 8.270 nan 0.000 0.407 60 R N 1.573 122.138 120.500 0.108 0.000 2.717 60 R HA -0.192 4.148 4.340 -0.000 0.000 0.298 60 R C -1.036 175.305 176.300 0.069 0.000 0.971 60 R CA 0.859 57.003 56.100 0.073 0.000 0.773 60 R CB -1.365 28.960 30.300 0.041 0.000 2.073 60 R HN 1.090 nan 8.270 nan 0.000 0.494 61 G N 1.091 109.926 108.800 0.059 0.000 2.677 61 G HA2 0.582 4.542 3.960 -0.000 0.000 0.283 61 G HA3 0.582 4.542 3.960 -0.000 0.000 0.283 61 G C 0.364 175.146 174.900 -0.197 0.000 1.221 61 G CA -0.203 44.854 45.100 -0.072 0.000 0.851 61 G HN 0.602 nan 8.290 nan 0.000 0.504 62 G N -0.573 107.924 108.800 -0.505 0.000 2.313 62 G HA2 0.399 4.359 3.960 -0.000 0.000 0.283 62 G HA3 0.399 4.359 3.960 -0.000 0.000 0.283 62 G C 0.140 174.930 174.900 -0.185 0.000 1.476 62 G CA 0.827 45.712 45.100 -0.358 0.000 1.054 62 G HN 0.786 nan 8.290 nan 0.000 0.550 63 K N -1.329 118.999 120.400 -0.121 0.000 2.316 63 K HA 0.603 4.923 4.320 -0.000 0.000 0.251 63 K C -1.114 175.446 176.600 -0.066 0.000 0.934 63 K CA -0.687 55.530 56.287 -0.117 0.000 0.802 63 K CB 1.588 33.964 32.500 -0.208 0.000 1.171 63 K HN 0.276 nan 8.250 nan 0.000 0.426 64 I N 4.650 125.160 120.570 -0.100 0.000 2.389 64 I HA 0.321 4.491 4.170 -0.000 0.000 0.288 64 I C -1.038 174.983 176.117 -0.160 0.000 0.999 64 I CA -0.840 60.462 61.300 0.004 0.000 1.129 64 I CB 0.996 39.075 38.000 0.131 0.000 1.288 64 I HN 0.525 nan 8.210 nan 0.000 0.444 65 F N 7.016 127.018 119.950 0.086 0.000 2.410 65 F HA 0.473 5.000 4.527 -0.000 0.000 0.349 65 F C 0.513 176.317 175.800 0.006 0.000 1.117 65 F CA -0.855 57.123 58.000 -0.037 0.000 1.104 65 F CB 1.024 39.924 39.000 -0.167 0.000 1.122 65 F HN 0.285 nan 8.300 nan 0.000 0.483 66 I N 1.169 121.806 120.570 0.113 0.000 2.362 66 I HA 0.555 4.725 4.170 -0.000 0.000 0.289 66 I C 0.141 176.197 176.117 -0.102 0.000 0.994 66 I CA -0.647 60.673 61.300 0.033 0.000 1.158 66 I CB 1.861 39.932 38.000 0.119 0.000 1.315 66 I HN 0.689 nan 8.210 nan 0.000 0.451 67 R N 4.312 124.683 120.500 -0.215 0.000 2.362 67 R HA 0.298 4.638 4.340 -0.000 0.000 0.227 67 R C -0.205 175.999 176.300 -0.160 0.000 0.905 67 R CA -0.147 55.835 56.100 -0.196 0.000 1.067 67 R CB 0.208 30.385 30.300 -0.204 0.000 1.078 67 R HN 0.699 nan 8.270 nan 0.000 0.516 68 I N -2.464 117.985 120.570 -0.202 0.000 2.577 68 I HA 0.471 4.641 4.170 -0.000 0.000 0.305 68 I C -0.592 175.541 176.117 0.027 0.000 0.986 68 I CA -1.238 59.996 61.300 -0.110 0.000 1.189 68 I CB 0.713 38.607 38.000 -0.177 0.000 1.355 68 I HN -0.242 nan 8.210 nan 0.000 0.476 69 F N 4.810 124.703 119.950 -0.096 0.000 2.588 69 F HA 0.623 5.150 4.527 -0.000 0.000 0.318 69 F C -2.601 173.169 175.800 -0.049 0.000 1.155 69 F CA -1.935 56.024 58.000 -0.068 0.000 0.967 69 F CB 2.515 41.473 39.000 -0.069 0.000 1.236 69 F HN 0.406 nan 8.300 nan 0.000 0.455 70 P HA 0.181 nan 4.420 nan 0.000 0.268 70 P C -0.702 176.480 177.300 -0.198 0.000 1.541 70 P CA 0.026 62.934 63.100 -0.320 0.000 1.093 70 P CB 0.562 32.062 31.700 -0.335 0.000 1.551 71 D N 1.515 121.958 120.400 0.072 0.000 2.417 71 D HA 0.018 4.657 4.640 -0.000 0.000 0.207 71 D C 0.373 176.761 176.300 0.146 0.000 1.075 71 D CA 0.165 54.265 54.000 0.166 0.000 0.851 71 D CB 0.145 41.080 40.800 0.224 0.000 0.976 71 D HN 0.227 nan 8.370 nan 0.000 0.505 72 K N 1.629 122.066 120.400 0.061 0.000 2.285 72 K HA 0.303 4.623 4.320 -0.000 0.000 0.286 72 K C -2.669 173.932 176.600 0.002 0.000 1.072 72 K CA -1.898 54.370 56.287 -0.031 0.000 0.913 72 K CB 1.108 33.456 32.500 -0.253 0.000 1.067 72 K HN -0.127 nan 8.250 nan 0.000 0.479 73 P HA -0.002 nan 4.420 nan 0.000 0.276 73 P C -1.572 175.603 177.300 -0.208 0.000 1.230 73 P CA -0.119 62.831 63.100 -0.250 0.000 0.776 73 P CB 0.309 31.928 31.700 -0.134 0.000 0.888 74 Y N 3.088 123.166 120.300 -0.370 0.000 2.402 74 Y HA 0.312 4.862 4.550 -0.000 0.000 0.332 74 Y C 0.217 176.030 175.900 -0.145 0.000 0.960 74 Y CA -0.333 57.651 58.100 -0.193 0.000 1.228 74 Y CB 0.293 38.688 38.460 -0.109 0.000 1.120 74 Y HN 0.325 nan 8.280 nan 0.000 0.491 75 T N 2.345 116.648 114.554 -0.419 0.000 2.868 75 T HA 0.454 4.804 4.350 -0.000 0.000 0.292 75 T C -0.607 173.858 174.700 -0.391 0.000 1.028 75 T CA -0.785 61.125 62.100 -0.317 0.000 1.059 75 T CB 1.731 70.471 68.868 -0.213 0.000 0.991 75 T HN 0.695 nan 8.240 nan 0.000 0.531 76 K N 0.434 120.718 120.400 -0.193 0.000 2.557 76 K HA 0.278 4.598 4.320 -0.000 0.000 0.257 76 K C -1.086 175.474 176.600 -0.066 0.000 0.933 76 K CA -0.835 55.375 56.287 -0.128 0.000 0.820 76 K CB 1.417 33.886 32.500 -0.051 0.000 1.330 76 K HN 0.426 nan 8.250 nan 0.000 0.432 77 K N 3.648 124.017 120.400 -0.052 0.000 2.350 77 K HA 0.120 4.440 4.320 -0.000 0.000 0.279 77 K C -1.881 174.708 176.600 -0.017 0.000 1.027 77 K CA -1.505 54.762 56.287 -0.032 0.000 0.969 77 K CB 0.884 33.367 32.500 -0.028 0.000 0.954 77 K HN 0.449 nan 8.250 nan 0.000 0.474 78 P HA -0.078 nan 4.420 nan 0.000 0.218 78 P C -0.008 177.290 177.300 -0.002 0.000 1.146 78 P CA 1.008 64.104 63.100 -0.006 0.000 0.813 78 P CB 0.266 31.962 31.700 -0.007 0.000 0.778 79 L N -4.405 116.816 121.223 -0.003 0.000 1.691 79 L HA -0.054 4.286 4.340 -0.000 0.000 0.487 79 L C 0.250 177.118 176.870 -0.003 0.000 0.807 79 L CA -0.314 54.526 54.840 -0.001 0.000 1.832 79 L CB -0.796 41.264 42.059 0.002 0.000 1.359 79 L HN -0.022 nan 8.230 nan 0.000 0.388 80 E N -0.387 119.810 120.200 -0.005 0.000 4.236 80 E HA 0.539 4.889 4.350 -0.000 0.000 0.249 80 E C 1.131 177.727 176.600 -0.006 0.000 0.928 80 E CA 0.482 56.879 56.400 -0.005 0.000 1.368 80 E CB 0.206 29.902 29.700 -0.006 0.000 1.964 80 E HN -0.057 nan 8.360 nan 0.000 0.435 81 V N -1.398 118.511 119.914 -0.008 0.000 3.029 81 V HA 0.440 4.560 4.120 -0.000 0.000 0.230 81 V C 0.858 176.946 176.094 -0.009 0.000 1.254 81 V CA 0.126 62.422 62.300 -0.008 0.000 1.276 81 V CB 0.288 32.107 31.823 -0.006 0.000 1.080 81 V HN 0.246 nan 8.190 nan 0.000 0.495 82 R N -1.352 119.141 120.500 -0.011 0.000 3.666 82 R HA 0.344 4.684 4.340 -0.000 0.000 0.262 82 R C -0.939 175.353 176.300 -0.014 0.000 0.919 82 R CA -0.103 55.990 56.100 -0.013 0.000 0.762 82 R CB 0.239 30.533 30.300 -0.011 0.000 1.754 82 R HN 0.231 nan 8.270 nan 0.000 0.423 83 M N 0.379 119.971 119.600 -0.014 0.000 3.328 83 M HA -0.121 4.359 4.480 -0.000 0.000 0.178 83 M C -0.668 175.623 176.300 -0.017 0.000 1.286 83 M CA 1.068 56.360 55.300 -0.014 0.000 0.860 83 M CB -1.333 31.259 32.600 -0.012 0.000 1.418 83 M HN 1.190 nan 8.290 nan 0.000 0.643 84 G N 2.003 110.791 108.800 -0.019 0.000 2.617 84 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.686 84 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.686 84 G C -1.020 173.864 174.900 -0.028 0.000 1.214 84 G CA -0.283 44.803 45.100 -0.023 0.000 0.796 84 G HN 0.795 nan 8.290 nan 0.000 0.654 85 K N 0.616 120.997 120.400 -0.033 0.000 2.326 85 K HA 0.536 4.856 4.320 -0.000 0.000 0.275 85 K C 1.309 177.881 176.600 -0.047 0.000 1.018 85 K CA 0.224 56.486 56.287 -0.041 0.000 0.962 85 K CB 0.337 32.810 32.500 -0.045 0.000 0.953 85 K HN 1.651 nan 8.250 nan 0.000 0.475 86 G N 3.295 112.060 108.800 -0.058 0.000 2.227 86 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.250 86 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.250 86 G C 0.645 175.510 174.900 -0.060 0.000 0.910 86 G CA 0.418 45.478 45.100 -0.066 0.000 0.922 86 G HN 0.919 nan 8.290 nan 0.000 0.385 87 K N 2.225 122.599 120.400 -0.045 0.000 2.107 87 K HA -0.030 4.290 4.320 -0.000 0.000 0.211 87 K C 1.521 178.094 176.600 -0.046 0.000 1.049 87 K CA 2.065 58.331 56.287 -0.035 0.000 0.927 87 K CB -0.633 31.853 32.500 -0.025 0.000 0.714 87 K HN 2.216 nan 8.250 nan 0.000 0.452 88 G N -1.332 107.430 108.800 -0.064 0.000 2.758 88 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.686 88 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.686 88 G C -0.045 174.800 174.900 -0.091 0.000 1.389 88 G CA 0.028 45.070 45.100 -0.096 0.000 0.845 88 G HN 0.587 nan 8.290 nan 0.000 0.572 89 N N -2.054 116.563 118.700 -0.138 0.000 3.371 89 N HA -0.369 4.371 4.740 -0.000 0.000 0.225 89 N C 1.767 177.236 175.510 -0.069 0.000 0.158 89 N CA 3.346 56.285 53.050 -0.185 0.000 3.732 89 N CB -1.350 37.032 38.487 -0.176 0.000 1.091 89 N HN 2.018 nan 8.380 nan 0.000 0.250 90 V N 0.182 120.079 119.914 -0.028 0.000 0.653 90 V HA -0.465 3.655 4.120 -0.000 0.000 0.092 90 V C 1.950 178.060 176.094 0.026 0.000 1.285 90 V CA 3.372 65.678 62.300 0.011 0.000 3.217 90 V CB -1.415 30.424 31.823 0.027 0.000 0.450 90 V HN 0.837 nan 8.190 nan 0.000 0.444 91 E N 1.234 121.462 120.200 0.047 0.000 2.447 91 E HA 0.437 4.787 4.350 -0.000 0.000 0.195 91 E C 1.180 177.792 176.600 0.020 0.000 1.028 91 E CA 1.301 57.724 56.400 0.039 0.000 0.876 91 E CB 0.853 30.577 29.700 0.040 0.000 0.885 91 E HN 1.503 nan 8.360 nan 0.000 0.500 92 G N -0.049 108.717 108.800 -0.057 0.000 2.952 92 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.226 92 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.226 92 G C -1.012 173.548 174.900 -0.566 0.000 1.462 92 G CA -0.309 44.629 45.100 -0.270 0.000 1.157 92 G HN 0.141 nan 8.290 nan 0.000 0.544 93 Y N 0.319 120.613 120.300 -0.011 0.000 2.536 93 Y HA 0.703 5.253 4.550 -0.000 0.000 0.347 93 Y C 0.635 176.475 175.900 -0.101 0.000 1.000 93 Y CA -0.383 57.684 58.100 -0.055 0.000 1.051 93 Y CB 2.232 40.638 38.460 -0.090 0.000 1.259 93 Y HN 1.012 nan 8.280 nan 0.000 0.468 94 V N -0.966 118.948 119.914 0.001 0.000 3.126 94 V HA 1.042 5.162 4.120 -0.000 0.000 0.314 94 V C -0.984 175.055 176.094 -0.092 0.000 1.138 94 V CA -1.331 60.932 62.300 -0.063 0.000 1.034 94 V CB 1.730 33.492 31.823 -0.102 0.000 1.075 94 V HN 1.001 nan 8.190 nan 0.000 0.442 95 A N 1.753 124.535 122.820 -0.063 0.000 2.340 95 A HA 0.745 5.065 4.320 -0.000 0.000 0.297 95 A C -0.506 177.076 177.584 -0.004 0.000 1.195 95 A CA -0.623 51.383 52.037 -0.051 0.000 0.769 95 A CB 1.162 20.129 19.000 -0.055 0.000 1.163 95 A HN 1.352 nan 8.150 nan 0.000 0.472 96 V N 2.968 122.867 119.914 -0.025 0.000 2.493 96 V HA 0.116 4.236 4.120 -0.000 0.000 0.292 96 V C 0.061 176.202 176.094 0.079 0.000 1.016 96 V CA 0.467 62.813 62.300 0.076 0.000 1.097 96 V CB 0.681 32.533 31.823 0.048 0.000 0.947 96 V HN 0.554 nan 8.190 nan 0.000 0.479 97 V N 6.804 126.788 119.914 0.117 0.000 2.380 97 V HA 0.363 4.483 4.120 -0.000 0.000 0.286 97 V C 0.193 176.325 176.094 0.062 0.000 1.015 97 V CA -0.977 61.359 62.300 0.059 0.000 0.834 97 V CB 1.376 33.223 31.823 0.040 0.000 1.009 97 V HN 0.827 nan 8.190 nan 0.000 0.428 98 K N 5.529 125.953 120.400 0.040 0.000 2.087 98 K HA 0.486 4.806 4.320 -0.000 0.000 0.255 98 K C -2.579 174.028 176.600 0.012 0.000 0.988 98 K CA -1.813 54.493 56.287 0.031 0.000 0.915 98 K CB 1.124 33.640 32.500 0.027 0.000 1.043 98 K HN 0.331 nan 8.250 nan 0.000 0.457 99 P HA 0.010 nan 4.420 nan 0.000 0.271 99 P C 0.365 177.664 177.300 -0.002 0.000 1.226 99 P CA 0.459 63.562 63.100 0.005 0.000 0.765 99 P CB 0.781 32.485 31.700 0.006 0.000 0.835 100 G N 2.677 111.474 108.800 -0.005 0.000 2.284 100 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.201 100 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.201 100 G C 0.365 175.248 174.900 -0.028 0.000 0.998 100 G CA -0.331 44.763 45.100 -0.010 0.000 0.651 100 G HN 0.714 nan 8.290 nan 0.000 0.489 101 R N 0.877 121.354 120.500 -0.038 0.000 2.679 101 R HA 0.419 4.759 4.340 -0.000 0.000 0.268 101 R C 0.342 176.602 176.300 -0.065 0.000 1.044 101 R CA 0.334 56.393 56.100 -0.067 0.000 1.105 101 R CB 0.538 30.797 30.300 -0.067 0.000 0.989 101 R HN 0.226 nan 8.270 nan 0.000 0.447 102 V N 7.422 127.280 119.914 -0.093 0.000 2.322 102 V HA 0.069 4.189 4.120 -0.000 0.000 0.258 102 V C 1.244 177.257 176.094 -0.136 0.000 1.074 102 V CA -0.227 62.030 62.300 -0.071 0.000 0.909 102 V CB 0.492 32.281 31.823 -0.057 0.000 1.090 102 V HN 0.906 nan 8.190 nan 0.000 0.486 103 M N 2.837 122.335 119.600 -0.169 0.000 2.200 103 M HA 0.209 4.689 4.480 -0.000 0.000 0.265 103 M C -0.120 175.687 176.300 -0.821 0.000 1.066 103 M CA 1.911 56.913 55.300 -0.497 0.000 1.127 103 M CB -0.024 32.280 32.600 -0.494 0.000 1.379 103 M HN 0.453 nan 8.290 nan 0.000 0.420 104 F N 0.547 120.519 119.950 0.037 0.000 2.588 104 F HA 0.420 4.947 4.527 -0.000 0.000 0.310 104 F C -0.420 175.445 175.800 0.108 0.000 1.082 104 F CA -1.253 56.788 58.000 0.069 0.000 0.929 104 F CB 1.677 40.716 39.000 0.065 0.000 1.254 104 F HN 0.003 nan 8.300 nan 0.000 0.455 105 E N 0.553 120.964 120.200 0.352 0.000 2.331 105 E HA 0.680 5.030 4.350 -0.000 0.000 0.275 105 E C -1.752 175.116 176.600 0.447 0.000 0.895 105 E CA -1.276 55.326 56.400 0.337 0.000 0.753 105 E CB 2.634 32.465 29.700 0.218 0.000 1.216 105 E HN 0.424 nan 8.360 nan 0.000 0.434 106 V N -0.800 119.352 119.914 0.397 0.000 2.435 106 V HA 0.919 5.039 4.120 -0.000 0.000 0.290 106 V C -0.191 176.114 176.094 0.352 0.000 1.030 106 V CA -0.510 62.023 62.300 0.388 0.000 0.881 106 V CB 0.870 32.914 31.823 0.369 0.000 0.983 106 V HN 0.893 nan 8.190 nan 0.000 0.445 107 A N 3.092 126.117 122.820 0.341 0.000 2.380 107 A HA 0.928 5.248 4.320 -0.000 0.000 0.315 107 A C 0.808 178.451 177.584 0.100 0.000 1.101 107 A CA -0.318 51.870 52.037 0.252 0.000 0.771 107 A CB 1.341 20.585 19.000 0.408 0.000 1.287 107 A HN 2.701 nan 8.150 nan 0.000 0.436 108 G N -0.456 108.379 108.800 0.059 0.000 2.207 108 G HA2 0.234 4.194 3.960 -0.000 0.000 0.216 108 G HA3 0.234 4.194 3.960 -0.000 0.000 0.216 108 G C -0.132 174.725 174.900 -0.070 0.000 1.053 108 G CA 0.372 45.465 45.100 -0.011 0.000 0.764 108 G HN 2.166 nan 8.290 nan 0.000 0.495 109 V N -3.864 116.048 119.914 -0.004 0.000 3.282 109 V HA 0.782 4.902 4.120 -0.000 0.000 0.295 109 V C 0.725 176.876 176.094 0.095 0.000 1.451 109 V CA -0.598 61.697 62.300 -0.008 0.000 1.062 109 V CB 0.761 32.506 31.823 -0.131 0.000 1.128 109 V HN 0.950 nan 8.190 nan 0.000 0.456 110 T N -0.549 114.047 114.554 0.070 0.000 2.898 110 T HA 0.015 4.365 4.350 -0.000 0.000 0.331 110 T C 1.076 175.831 174.700 0.092 0.000 1.085 110 T CA 0.972 63.122 62.100 0.084 0.000 1.129 110 T CB 0.572 69.479 68.868 0.064 0.000 1.054 110 T HN 1.136 nan 8.240 nan 0.000 0.540 111 E N 1.180 121.431 120.200 0.085 0.000 2.110 111 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 111 E C 2.137 178.648 176.600 -0.148 0.000 0.988 111 E CA 1.588 57.959 56.400 -0.049 0.000 0.804 111 E CB -0.077 29.652 29.700 0.048 0.000 0.745 111 E HN 0.906 nan 8.360 nan 0.000 0.458 112 E N 0.144 120.321 120.200 -0.037 0.000 2.150 112 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 112 E C 2.117 178.716 176.600 -0.000 0.000 0.985 112 E CA 0.961 57.346 56.400 -0.024 0.000 0.814 112 E CB -0.205 29.506 29.700 0.018 0.000 0.752 112 E HN 0.378 nan 8.360 nan 0.000 0.466 113 Q N 0.442 120.277 119.800 0.057 0.000 2.123 113 Q HA -0.064 4.276 4.340 -0.000 0.000 0.199 113 Q C 2.314 178.371 176.000 0.095 0.000 0.966 113 Q CA 1.285 57.190 55.803 0.169 0.000 0.845 113 Q CB -0.088 28.807 28.738 0.262 0.000 0.907 113 Q HN 0.455 nan 8.270 nan 0.000 0.439 114 A N 0.847 123.669 122.820 0.005 0.000 1.855 114 A HA -0.220 4.100 4.320 -0.000 0.000 0.215 114 A C 1.988 179.482 177.584 -0.151 0.000 1.191 114 A CA 1.338 53.353 52.037 -0.037 0.000 0.613 114 A CB -0.476 18.403 19.000 -0.203 0.000 0.829 114 A HN 0.212 nan 8.150 nan 0.000 0.442 115 M N -0.483 118.968 119.600 -0.247 0.000 2.405 115 M HA -0.263 4.217 4.480 -0.000 0.000 0.256 115 M C 1.884 178.089 176.300 -0.158 0.000 1.067 115 M CA 2.438 57.628 55.300 -0.183 0.000 1.073 115 M CB -1.145 31.365 32.600 -0.149 0.000 1.273 115 M HN 0.554 nan 8.290 nan 0.000 0.443 116 E N -0.826 119.255 120.200 -0.198 0.000 2.006 116 E HA -0.026 4.324 4.350 -0.000 0.000 0.192 116 E C 1.932 178.258 176.600 -0.456 0.000 0.993 116 E CA 1.727 57.939 56.400 -0.314 0.000 0.808 116 E CB -0.631 28.827 29.700 -0.403 0.000 0.764 116 E HN 0.426 nan 8.360 nan 0.000 0.449 117 A N 0.947 123.371 122.820 -0.661 0.000 1.882 117 A HA -0.288 4.032 4.320 -0.000 0.000 0.220 117 A C 2.404 179.837 177.584 -0.253 0.000 1.253 117 A CA 2.252 54.002 52.037 -0.479 0.000 0.664 117 A CB -1.306 17.534 19.000 -0.268 0.000 0.838 117 A HN 0.368 nan 8.150 nan 0.000 0.460 118 L N -1.401 119.737 121.223 -0.143 0.000 2.079 118 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 118 L C 2.880 179.680 176.870 -0.117 0.000 1.081 118 L CA 1.934 56.718 54.840 -0.093 0.000 0.752 118 L CB -0.516 41.534 42.059 -0.016 0.000 0.896 118 L HN 0.554 nan 8.230 nan 0.000 0.433 119 R N 0.519 120.946 120.500 -0.123 0.000 2.070 119 R HA -0.177 4.163 4.340 -0.000 0.000 0.232 119 R C 2.321 178.575 176.300 -0.077 0.000 1.138 119 R CA 1.497 57.533 56.100 -0.108 0.000 0.936 119 R CB -0.116 30.143 30.300 -0.069 0.000 0.839 119 R HN 0.146 nan 8.270 nan 0.000 0.429 120 I N 1.637 122.186 120.570 -0.036 0.000 2.236 120 I HA -0.289 3.881 4.170 -0.000 0.000 0.249 120 I C 2.553 178.655 176.117 -0.025 0.000 1.102 120 I CA 1.625 62.945 61.300 0.032 0.000 1.365 120 I CB -1.733 36.240 38.000 -0.045 0.000 1.051 120 I HN 0.339 nan 8.210 nan 0.000 0.420 121 A N 1.045 123.787 122.820 -0.130 0.000 1.858 121 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 121 A C 2.534 180.031 177.584 -0.145 0.000 1.190 121 A CA 1.963 53.881 52.037 -0.199 0.000 0.617 121 A CB -1.443 17.358 19.000 -0.331 0.000 0.827 121 A HN 0.426 nan 8.150 nan 0.000 0.443 122 G N -1.905 106.809 108.800 -0.144 0.000 2.501 122 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 122 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 122 G C 1.380 176.188 174.900 -0.153 0.000 1.114 122 G CA 1.027 46.045 45.100 -0.137 0.000 0.757 122 G HN 0.676 nan 8.290 nan 0.000 0.559 123 H N 0.410 119.451 119.070 -0.048 0.000 2.495 123 H HA 0.060 4.616 4.556 -0.000 0.000 0.287 123 H C 2.091 177.396 175.328 -0.038 0.000 1.033 123 H CA 1.014 57.038 56.048 -0.039 0.000 1.307 123 H CB 0.372 30.107 29.762 -0.044 0.000 1.401 123 H HN 0.257 nan 8.280 nan 0.000 0.555 124 K N 0.527 120.956 120.400 0.049 0.000 2.262 124 K HA 0.131 4.451 4.320 -0.000 0.000 0.200 124 K C 0.984 177.591 176.600 0.011 0.000 1.049 124 K CA 0.107 56.401 56.287 0.012 0.000 0.979 124 K CB 0.317 32.798 32.500 -0.032 0.000 0.773 124 K HN 0.195 nan 8.250 nan 0.000 0.474 125 L N 3.415 124.644 121.223 0.011 0.000 2.395 125 L HA 0.153 4.493 4.340 -0.000 0.000 0.269 125 L C -1.578 175.306 176.870 0.024 0.000 1.133 125 L CA -1.520 53.343 54.840 0.038 0.000 0.812 125 L CB 0.465 42.570 42.059 0.077 0.000 1.125 125 L HN -0.125 nan 8.230 nan 0.000 0.452 126 P HA 0.216 nan 4.420 nan 0.000 0.244 126 P C -0.557 176.746 177.300 0.006 0.000 1.632 126 P CA 0.339 63.446 63.100 0.011 0.000 0.944 126 P CB -0.106 31.596 31.700 0.004 0.000 1.569 127 I N -3.253 117.322 120.570 0.008 0.000 3.354 127 I HA 0.481 4.651 4.170 -0.000 0.000 0.316 127 I C -0.245 175.866 176.117 -0.011 0.000 1.182 127 I CA -1.770 59.531 61.300 0.001 0.000 0.942 127 I CB 1.589 39.595 38.000 0.010 0.000 1.299 127 I HN -0.395 nan 8.210 nan 0.000 0.473 128 K N 1.531 121.924 120.400 -0.011 0.000 2.249 128 K HA 0.536 4.856 4.320 -0.000 0.000 0.280 128 K C -0.519 176.073 176.600 -0.013 0.000 1.033 128 K CA -0.301 55.974 56.287 -0.020 0.000 0.946 128 K CB 1.405 33.897 32.500 -0.013 0.000 1.005 128 K HN 0.838 nan 8.250 nan 0.000 0.469 129 T N -0.582 113.957 114.554 -0.025 0.000 2.887 129 T HA 0.489 4.839 4.350 -0.000 0.000 0.292 129 T C -0.840 173.855 174.700 -0.007 0.000 1.087 129 T CA -1.048 61.048 62.100 -0.007 0.000 1.009 129 T CB 2.100 70.965 68.868 -0.005 0.000 1.203 129 T HN 0.433 nan 8.240 nan 0.000 0.518 130 K N 0.662 121.070 120.400 0.013 0.000 2.426 130 K HA 0.674 4.994 4.320 -0.000 0.000 0.251 130 K C -1.185 175.437 176.600 0.037 0.000 0.941 130 K CA -1.020 55.279 56.287 0.019 0.000 0.808 130 K CB 1.659 34.174 32.500 0.026 0.000 1.265 130 K HN 0.681 nan 8.250 nan 0.000 0.432 131 I N 2.879 123.471 120.570 0.037 0.000 2.437 131 I HA 0.431 4.601 4.170 -0.000 0.000 0.298 131 I C -0.487 175.684 176.117 0.091 0.000 0.984 131 I CA -1.213 60.124 61.300 0.062 0.000 1.214 131 I CB 1.800 39.819 38.000 0.031 0.000 1.365 131 I HN 0.191 nan 8.210 nan 0.000 0.469 132 V N 5.832 125.828 119.914 0.138 0.000 2.876 132 V HA 0.424 4.544 4.120 -0.000 0.000 0.312 132 V C 0.444 176.668 176.094 0.217 0.000 1.085 132 V CA -0.518 61.870 62.300 0.146 0.000 0.945 132 V CB 2.487 34.378 31.823 0.113 0.000 1.017 132 V HN 0.744 nan 8.190 nan 0.000 0.428 133 R N 1.113 121.722 120.500 0.181 0.000 1.981 133 R HA 0.540 4.880 4.340 -0.000 0.000 0.207 133 R C 0.636 176.946 176.300 0.015 0.000 1.375 133 R CA 0.401 56.598 56.100 0.161 0.000 1.068 133 R CB 0.384 30.778 30.300 0.157 0.000 0.890 133 R HN 0.699 nan 8.270 nan 0.000 0.481 134 R N -2.772 117.743 120.500 0.025 0.000 3.718 134 R HA -0.031 4.309 4.340 -0.000 0.000 0.260 134 R C -1.110 175.196 176.300 0.010 0.000 0.880 134 R CA -0.179 55.923 56.100 0.004 0.000 0.753 134 R CB -0.064 30.199 30.300 -0.061 0.000 1.737 134 R HN 0.352 nan 8.270 nan 0.000 0.442 135 D N -1.546 118.847 120.400 -0.010 0.000 3.884 135 D HA -0.286 4.354 4.640 -0.000 0.000 0.205 135 D C 1.038 177.327 176.300 -0.019 0.000 1.191 135 D CA 2.269 56.257 54.000 -0.020 0.000 2.350 135 D CB -1.425 39.367 40.800 -0.013 0.000 1.204 135 D HN 0.508 nan 8.370 nan 0.000 0.432 136 A N 0.634 123.461 122.820 0.013 0.000 1.848 136 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 136 A C 1.206 178.787 177.584 -0.004 0.000 1.220 136 A CA 2.010 54.058 52.037 0.018 0.000 0.645 136 A CB -0.907 18.130 19.000 0.062 0.000 0.842 136 A HN 0.448 nan 8.150 nan 0.000 0.451 137 Y N 1.783 122.045 120.300 -0.064 0.000 2.486 137 Y HA 0.359 4.909 4.550 -0.000 0.000 0.348 137 Y C -0.418 175.338 175.900 -0.239 0.000 1.000 137 Y CA -0.482 57.528 58.100 -0.150 0.000 1.253 137 Y CB 0.311 38.669 38.460 -0.169 0.000 1.140 137 Y HN 0.401 nan 8.280 nan 0.000 0.526 138 D N 3.276 123.341 120.400 -0.559 0.000 2.610 138 D HA 0.089 4.729 4.640 -0.000 0.000 0.271 138 D C -0.761 175.151 176.300 -0.647 0.000 1.174 138 D CA -0.618 53.102 54.000 -0.466 0.000 0.949 138 D CB 1.880 42.526 40.800 -0.257 0.000 1.430 138 D HN 0.580 nan 8.370 nan 0.000 0.467 139 E N 0.084 120.062 120.200 -0.370 0.000 2.609 139 E HA 0.405 4.755 4.350 -0.000 0.000 0.208 139 E C -0.509 175.980 176.600 -0.184 0.000 1.013 139 E CA -0.305 55.928 56.400 -0.278 0.000 1.093 139 E CB 0.379 29.992 29.700 -0.144 0.000 1.129 139 E HN 0.429 nan 8.360 nan 0.000 0.450 140 A N 0.354 123.062 122.820 -0.188 0.000 2.378 140 A HA 0.591 4.911 4.320 -0.000 0.000 0.293 140 A C 0.009 177.527 177.584 -0.110 0.000 1.250 140 A CA -0.380 51.580 52.037 -0.129 0.000 0.915 140 A CB 1.087 20.016 19.000 -0.118 0.000 1.402 140 A HN 0.316 nan 8.150 nan 0.000 0.502 141 Q N 0.000 119.750 119.800 -0.084 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.762 55.803 -0.069 0.000 1.022 141 Q CB 0.000 28.703 28.738 -0.058 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481