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 1it2_1_A DATA FIRST_RESID 1 DATA SEQUENCE PIIDQGPLPT LTDGDKKAIN KIWPKIYKEY EQYSLNILLR FLKCFPQAQA DATA SEQUENCE SFPKFSTKKS NLEQDPEVKH QAVVIFNKVN EIINSMDNQE EIIKSLKDLS DATA SEQUENCE QKHKTVFKVD SIWFKELSSI FVSTIDGGAE FEKLFSIICI LLRSAY 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.334 177.300 0.057 0.000 1.155 1 P CA 0.000 63.133 63.100 0.054 0.000 0.800 1 P CB 0.000 31.729 31.700 0.048 0.000 0.726 2 I N 1.153 121.761 120.570 0.063 0.000 2.396 2 I HA 0.423 4.592 4.170 -0.001 0.000 0.292 2 I C 0.625 176.772 176.117 0.050 0.000 0.999 2 I CA -0.669 60.673 61.300 0.070 0.000 1.310 2 I CB 0.741 38.792 38.000 0.085 0.000 1.404 2 I HN 0.270 nan 8.210 nan 0.000 0.496 3 I N 1.979 122.573 120.570 0.041 0.000 2.846 3 I HA 0.574 4.743 4.170 -0.001 0.000 0.307 3 I C -0.579 175.551 176.117 0.021 0.000 1.053 3 I CA -0.662 60.653 61.300 0.025 0.000 1.050 3 I CB 2.099 40.107 38.000 0.014 0.000 1.239 3 I HN 0.542 nan 8.210 nan 0.000 0.439 4 D N 1.588 121.995 120.400 0.013 0.000 2.513 4 D HA 0.146 4.786 4.640 -0.001 0.000 0.222 4 D C -0.314 175.985 176.300 -0.001 0.000 1.210 4 D CA -0.097 53.910 54.000 0.010 0.000 0.825 4 D CB 0.278 41.093 40.800 0.025 0.000 1.037 4 D HN 0.811 nan 8.370 nan 0.000 0.506 5 Q N -1.249 118.548 119.800 -0.004 0.000 2.482 5 Q HA 0.597 4.937 4.340 -0.001 0.000 0.286 5 Q C -0.143 175.853 176.000 -0.007 0.000 1.007 5 Q CA -1.134 54.666 55.803 -0.005 0.000 0.801 5 Q CB 2.212 30.948 28.738 -0.003 0.000 1.455 5 Q HN 0.169 nan 8.270 nan 0.000 0.398 6 G N 0.879 109.675 108.800 -0.008 0.000 2.434 6 G HA2 0.018 3.978 3.960 -0.001 0.000 0.671 6 G HA3 0.018 3.978 3.960 -0.001 0.000 0.671 6 G C -2.830 172.061 174.900 -0.015 0.000 1.280 6 G CA -0.551 44.543 45.100 -0.009 0.000 0.975 6 G HN 0.697 nan 8.290 nan 0.000 0.510 7 P HA 0.418 nan 4.420 nan 0.000 0.270 7 P C 0.261 177.544 177.300 -0.028 0.000 1.223 7 P CA -0.300 62.787 63.100 -0.022 0.000 0.785 7 P CB 0.486 32.174 31.700 -0.020 0.000 0.923 8 L N 3.011 124.213 121.223 -0.036 0.000 2.410 8 L HA 0.217 4.557 4.340 -0.001 0.000 0.273 8 L C -1.656 175.186 176.870 -0.047 0.000 1.152 8 L CA -1.676 53.136 54.840 -0.047 0.000 0.855 8 L CB -0.095 41.930 42.059 -0.057 0.000 1.129 8 L HN 0.297 nan 8.230 nan 0.000 0.463 9 P HA 0.189 nan 4.420 nan 0.000 0.274 9 P C -0.734 176.530 177.300 -0.061 0.000 1.246 9 P CA -0.382 62.690 63.100 -0.048 0.000 0.795 9 P CB 0.623 32.296 31.700 -0.045 0.000 1.006 10 T N 1.513 116.032 114.554 -0.057 0.000 2.779 10 T HA 0.403 4.753 4.350 -0.001 0.000 0.280 10 T C -0.008 174.647 174.700 -0.074 0.000 0.987 10 T CA -0.498 61.562 62.100 -0.066 0.000 0.966 10 T CB 0.229 69.064 68.868 -0.054 0.000 0.933 10 T HN 0.171 nan 8.240 nan 0.000 0.442 11 L N 4.460 125.627 121.223 -0.094 0.000 2.315 11 L HA 0.287 4.626 4.340 -0.001 0.000 0.283 11 L C 1.513 178.329 176.870 -0.090 0.000 1.089 11 L CA -0.620 54.155 54.840 -0.108 0.000 0.833 11 L CB 0.394 42.365 42.059 -0.146 0.000 1.170 11 L HN 0.773 nan 8.230 nan 0.000 0.442 12 T N -1.898 112.610 114.554 -0.077 0.000 2.754 12 T HA 0.082 4.432 4.350 -0.001 0.000 0.286 12 T C 0.842 175.501 174.700 -0.068 0.000 0.997 12 T CA -0.785 61.278 62.100 -0.062 0.000 0.982 12 T CB 1.105 69.945 68.868 -0.048 0.000 1.027 12 T HN 0.460 nan 8.240 nan 0.000 0.529 13 D N 1.015 121.382 120.400 -0.055 0.000 2.144 13 D HA 0.001 4.641 4.640 -0.001 0.000 0.199 13 D C 2.302 178.571 176.300 -0.052 0.000 0.984 13 D CA 1.616 55.584 54.000 -0.053 0.000 0.834 13 D CB -0.919 39.857 40.800 -0.040 0.000 0.955 13 D HN 0.805 nan 8.370 nan 0.000 0.465 14 G N 0.879 109.653 108.800 -0.043 0.000 2.418 14 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.217 14 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.217 14 G C 1.359 176.229 174.900 -0.051 0.000 1.158 14 G CA 0.760 45.839 45.100 -0.036 0.000 0.771 14 G HN 0.138 nan 8.290 nan 0.000 0.545 15 D N 0.873 121.232 120.400 -0.069 0.000 2.092 15 D HA -0.081 4.559 4.640 -0.001 0.000 0.193 15 D C 2.497 178.709 176.300 -0.147 0.000 0.994 15 D CA 0.998 54.936 54.000 -0.104 0.000 0.828 15 D CB -0.190 40.540 40.800 -0.117 0.000 0.963 15 D HN 0.301 nan 8.370 nan 0.000 0.450 16 K N 0.626 120.942 120.400 -0.140 0.000 2.097 16 K HA -0.144 4.176 4.320 -0.001 0.000 0.206 16 K C 2.115 178.644 176.600 -0.119 0.000 1.049 16 K CA 0.826 57.018 56.287 -0.158 0.000 0.933 16 K CB -0.035 32.386 32.500 -0.132 0.000 0.717 16 K HN 0.038 nan 8.250 nan 0.000 0.442 17 K N 0.945 121.300 120.400 -0.075 0.000 2.057 17 K HA -0.138 4.181 4.320 -0.001 0.000 0.207 17 K C 2.145 178.733 176.600 -0.019 0.000 1.049 17 K CA 1.262 57.526 56.287 -0.039 0.000 0.931 17 K CB -0.094 32.392 32.500 -0.023 0.000 0.714 17 K HN 0.131 nan 8.250 nan 0.000 0.440 18 A N 1.173 123.977 122.820 -0.026 0.000 1.877 18 A HA -0.134 4.186 4.320 -0.001 0.000 0.216 18 A C 2.093 179.695 177.584 0.031 0.000 1.186 18 A CA 1.483 53.530 52.037 0.018 0.000 0.620 18 A CB -0.577 18.434 19.000 0.018 0.000 0.822 18 A HN 0.340 nan 8.150 nan 0.000 0.443 19 I N 0.154 120.642 120.570 -0.135 0.000 2.179 19 I HA -0.264 3.906 4.170 -0.001 0.000 0.242 19 I C 1.853 177.983 176.117 0.021 0.000 1.088 19 I CA 1.251 62.377 61.300 -0.289 0.000 1.357 19 I CB -0.364 37.249 38.000 -0.646 0.000 1.051 19 I HN 0.277 nan 8.210 nan 0.000 0.409 20 N N 0.546 119.240 118.700 -0.011 0.000 2.453 20 N HA -0.140 4.599 4.740 -0.001 0.000 0.183 20 N C 1.692 177.278 175.510 0.127 0.000 1.041 20 N CA 0.955 54.042 53.050 0.062 0.000 0.900 20 N CB -0.042 38.444 38.487 -0.002 0.000 0.961 20 N HN 0.294 nan 8.380 nan 0.000 0.443 21 K N 0.200 120.676 120.400 0.126 0.000 2.137 21 K HA 0.240 4.560 4.320 -0.001 0.000 0.202 21 K C 1.803 178.512 176.600 0.181 0.000 1.052 21 K CA 0.391 56.755 56.287 0.129 0.000 0.961 21 K CB 0.233 32.794 32.500 0.101 0.000 0.741 21 K HN 0.060 nan 8.250 nan 0.000 0.452 22 I N -0.777 119.955 120.570 0.270 0.000 2.480 22 I HA -0.169 4.001 4.170 -0.001 0.000 0.251 22 I C 2.005 178.331 176.117 0.349 0.000 1.124 22 I CA 0.448 61.932 61.300 0.306 0.000 1.444 22 I CB -0.174 38.083 38.000 0.428 0.000 1.098 22 I HN 0.356 nan 8.210 nan 0.000 0.428 23 W N 3.272 124.719 121.300 0.245 0.000 2.335 23 W HA -0.169 4.491 4.660 -0.000 0.000 0.311 23 W C -0.763 175.869 176.519 0.188 0.000 1.213 23 W CA 1.806 59.284 57.345 0.223 0.000 1.274 23 W CB -1.290 28.288 29.460 0.197 0.000 1.148 23 W HN 0.061 nan 8.180 nan 0.000 0.498 24 P HA -0.261 nan 4.420 nan 0.000 0.216 24 P C 1.546 178.884 177.300 0.063 0.000 1.154 24 P CA 2.519 65.684 63.100 0.108 0.000 0.865 24 P CB -0.487 31.290 31.700 0.128 0.000 0.789 25 K N -0.374 120.049 120.400 0.038 0.000 2.097 25 K HA -0.133 4.187 4.320 -0.001 0.000 0.206 25 K C 1.782 178.358 176.600 -0.040 0.000 1.049 25 K CA 1.377 57.681 56.287 0.028 0.000 0.933 25 K CB -0.314 32.210 32.500 0.040 0.000 0.717 25 K HN 0.005 nan 8.250 nan 0.000 0.442 26 I N 0.494 120.903 120.570 -0.268 0.000 2.235 26 I HA -0.218 3.952 4.170 -0.001 0.000 0.241 26 I C 2.385 178.349 176.117 -0.256 0.000 1.085 26 I CA 1.089 62.035 61.300 -0.590 0.000 1.378 26 I CB -1.561 35.924 38.000 -0.858 0.000 1.076 26 I HN 0.182 nan 8.210 nan 0.000 0.415 27 Y N 3.114 123.117 120.300 -0.496 0.000 2.193 27 Y HA -0.319 4.230 4.550 -0.001 0.000 0.285 27 Y C 2.640 178.589 175.900 0.082 0.000 1.166 27 Y CA 2.448 60.450 58.100 -0.164 0.000 1.181 27 Y CB -0.273 38.029 38.460 -0.263 0.000 0.976 27 Y HN 0.268 nan 8.280 nan 0.000 0.520 28 K N 0.379 120.823 120.400 0.073 0.000 2.360 28 K HA -0.137 4.183 4.320 -0.001 0.000 0.201 28 K C 0.206 176.787 176.600 -0.031 0.000 1.046 28 K CA 1.913 58.218 56.287 0.029 0.000 0.945 28 K CB -0.185 32.366 32.500 0.086 0.000 0.750 28 K HN 0.445 nan 8.250 nan 0.000 0.464 29 E N 0.558 120.751 120.200 -0.013 0.000 3.858 29 E HA 0.037 4.387 4.350 -0.001 0.000 0.208 29 E C -0.232 176.253 176.600 -0.192 0.000 1.041 29 E CA -0.434 55.894 56.400 -0.120 0.000 1.368 29 E CB 0.338 29.998 29.700 -0.066 0.000 1.176 29 E HN 0.430 nan 8.360 nan 0.000 0.448 30 Y N -0.169 119.918 120.300 -0.354 0.000 2.256 30 Y HA -0.144 4.406 4.550 -0.001 0.000 0.288 30 Y C 1.647 177.160 175.900 -0.644 0.000 1.155 30 Y CA 1.185 58.841 58.100 -0.740 0.000 1.203 30 Y CB -0.293 37.710 38.460 -0.762 0.000 0.980 30 Y HN 0.043 nan 8.280 nan 0.000 0.530 31 E N 0.244 119.825 120.200 -1.033 0.000 2.017 31 E HA -0.277 4.072 4.350 -0.001 0.000 0.193 31 E C 2.239 178.590 176.600 -0.415 0.000 0.997 31 E CA 1.588 57.593 56.400 -0.659 0.000 0.804 31 E CB -0.211 29.090 29.700 -0.664 0.000 0.757 31 E HN 0.498 nan 8.360 nan 0.000 0.448 32 Q N -0.129 119.430 119.800 -0.402 0.000 2.123 32 Q HA -0.133 4.207 4.340 -0.001 0.000 0.199 32 Q C 1.645 177.457 176.000 -0.312 0.000 0.966 32 Q CA 1.417 57.017 55.803 -0.339 0.000 0.845 32 Q CB -0.229 28.288 28.738 -0.368 0.000 0.907 32 Q HN 0.403 nan 8.270 nan 0.000 0.439 33 Y N 0.017 120.127 120.300 -0.317 0.000 2.145 33 Y HA -0.249 4.300 4.550 -0.000 0.000 0.286 33 Y C 2.738 178.475 175.900 -0.271 0.000 1.145 33 Y CA 1.477 59.419 58.100 -0.263 0.000 1.148 33 Y CB -0.247 38.072 38.460 -0.235 0.000 0.981 33 Y HN 0.347 nan 8.280 nan 0.000 0.507 34 S N 0.084 115.648 115.700 -0.225 0.000 2.370 34 S HA -0.241 4.229 4.470 -0.001 0.000 0.226 34 S C 1.961 176.512 174.600 -0.082 0.000 1.033 34 S CA 1.429 59.556 58.200 -0.121 0.000 1.011 34 S CB -1.018 62.075 63.200 -0.179 0.000 0.852 34 S HN 0.389 nan 8.310 nan 0.000 0.457 35 L N 2.705 123.847 121.223 -0.135 0.000 2.017 35 L HA -0.025 4.314 4.340 -0.001 0.000 0.208 35 L C 2.015 178.821 176.870 -0.107 0.000 1.073 35 L CA 1.994 56.757 54.840 -0.128 0.000 0.745 35 L CB -1.342 40.621 42.059 -0.161 0.000 0.894 35 L HN 0.181 nan 8.230 nan 0.000 0.432 36 N N 0.028 118.659 118.700 -0.115 0.000 2.104 36 N HA -0.196 4.543 4.740 -0.001 0.000 0.190 36 N C 1.914 177.399 175.510 -0.042 0.000 1.024 36 N CA 2.055 55.052 53.050 -0.087 0.000 0.853 36 N CB -0.404 38.020 38.487 -0.106 0.000 1.008 36 N HN 0.445 nan 8.380 nan 0.000 0.424 37 I N 0.106 120.645 120.570 -0.051 0.000 2.142 37 I HA -0.249 3.921 4.170 -0.001 0.000 0.240 37 I C 2.153 178.303 176.117 0.055 0.000 1.078 37 I CA 0.736 62.008 61.300 -0.046 0.000 1.343 37 I CB -0.216 37.644 38.000 -0.235 0.000 1.046 37 I HN 0.087 nan 8.210 nan 0.000 0.405 38 L N 0.579 121.829 121.223 0.045 0.000 2.046 38 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 38 L C 2.277 179.210 176.870 0.105 0.000 1.077 38 L CA 1.782 56.688 54.840 0.110 0.000 0.747 38 L CB -0.489 41.577 42.059 0.011 0.000 0.896 38 L HN 0.139 nan 8.230 nan 0.000 0.432 39 L N -1.029 120.196 121.223 0.003 0.000 2.046 39 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 39 L C 2.784 179.667 176.870 0.022 0.000 1.077 39 L CA 1.246 56.071 54.840 -0.025 0.000 0.747 39 L CB -0.558 41.459 42.059 -0.069 0.000 0.896 39 L HN 0.245 nan 8.230 nan 0.000 0.432 40 R N -0.717 119.816 120.500 0.055 0.000 2.081 40 R HA -0.195 4.145 4.340 -0.001 0.000 0.235 40 R C 2.317 178.709 176.300 0.154 0.000 1.131 40 R CA 1.689 57.833 56.100 0.074 0.000 0.960 40 R CB -0.446 29.902 30.300 0.079 0.000 0.856 40 R HN 0.215 nan 8.270 nan 0.000 0.436 41 F N 1.581 121.585 119.950 0.091 0.000 2.134 41 F HA -0.155 4.372 4.527 -0.001 0.000 0.299 41 F C 1.821 177.732 175.800 0.185 0.000 1.097 41 F CA 1.419 59.539 58.000 0.199 0.000 1.264 41 F CB -0.319 38.800 39.000 0.197 0.000 1.001 41 F HN -0.092 nan 8.300 nan 0.000 0.479 42 L N -0.101 121.094 121.223 -0.046 0.000 2.201 42 L HA -0.166 4.174 4.340 -0.001 0.000 0.212 42 L C 2.477 179.265 176.870 -0.137 0.000 1.105 42 L CA 0.919 55.659 54.840 -0.166 0.000 0.775 42 L CB -0.656 41.382 42.059 -0.035 0.000 0.913 42 L HN 0.011 nan 8.230 nan 0.000 0.440 43 K N -0.432 119.915 120.400 -0.088 0.000 2.116 43 K HA -0.052 4.268 4.320 -0.001 0.000 0.203 43 K C 2.158 178.663 176.600 -0.158 0.000 1.052 43 K CA 1.126 57.356 56.287 -0.096 0.000 0.952 43 K CB -0.429 32.032 32.500 -0.066 0.000 0.729 43 K HN 0.348 nan 8.250 nan 0.000 0.446 44 C N -0.106 119.070 119.300 -0.206 0.000 2.457 44 C HA 0.015 4.475 4.460 -0.001 0.000 0.278 44 C C 1.088 175.638 174.990 -0.733 0.000 1.309 44 C CA 0.133 58.880 59.018 -0.451 0.000 1.735 44 C CB -0.653 26.806 27.740 -0.468 0.000 1.992 44 C HN 0.184 nan 8.230 nan 0.000 0.493 45 F N 0.334 120.142 119.950 -0.236 0.000 2.550 45 F HA 0.322 4.849 4.527 -0.001 0.000 0.348 45 F C -1.800 173.782 175.800 -0.363 0.000 1.219 45 F CA -1.794 56.036 58.000 -0.284 0.000 1.203 45 F CB 0.182 38.914 39.000 -0.445 0.000 1.436 45 F HN -0.010 nan 8.300 nan 0.000 0.541 46 P HA -0.244 nan 4.420 nan 0.000 0.218 46 P C 1.736 178.998 177.300 -0.062 0.000 1.148 46 P CA 1.330 64.383 63.100 -0.077 0.000 0.822 46 P CB 0.123 31.798 31.700 -0.041 0.000 0.784 47 Q N -0.315 119.481 119.800 -0.007 0.000 2.439 47 Q HA -0.082 4.258 4.340 -0.001 0.000 0.211 47 Q C 1.649 177.602 176.000 -0.078 0.000 0.978 47 Q CA 1.848 57.674 55.803 0.037 0.000 0.897 47 Q CB -1.042 27.803 28.738 0.178 0.000 0.956 47 Q HN 0.183 nan 8.270 nan 0.000 0.483 48 A N 0.856 123.441 122.820 -0.391 0.000 2.123 48 A HA -0.100 4.220 4.320 -0.001 0.000 0.214 48 A C 2.016 179.440 177.584 -0.268 0.000 1.152 48 A CA 0.730 52.296 52.037 -0.784 0.000 0.728 48 A CB -0.349 17.713 19.000 -1.564 0.000 0.814 48 A HN 0.460 nan 8.150 nan 0.000 0.464 49 Q N -0.284 119.473 119.800 -0.073 0.000 2.291 49 Q HA -0.121 4.219 4.340 -0.001 0.000 0.206 49 Q C 1.950 177.978 176.000 0.046 0.000 0.976 49 Q CA 1.116 56.996 55.803 0.128 0.000 0.875 49 Q CB -0.275 28.529 28.738 0.109 0.000 0.927 49 Q HN 0.651 nan 8.270 nan 0.000 0.450 50 A N -0.353 122.449 122.820 -0.029 0.000 2.121 50 A HA -0.085 4.235 4.320 -0.001 0.000 0.218 50 A C 1.986 179.507 177.584 -0.105 0.000 1.154 50 A CA 1.315 53.327 52.037 -0.042 0.000 0.679 50 A CB -0.136 18.860 19.000 -0.005 0.000 0.795 50 A HN 0.315 nan 8.150 nan 0.000 0.458 51 S N -1.016 114.551 115.700 -0.221 0.000 2.607 51 S HA 0.173 4.642 4.470 -0.001 0.000 0.224 51 S C -0.282 173.942 174.600 -0.628 0.000 0.969 51 S CA 0.191 58.144 58.200 -0.411 0.000 0.927 51 S CB -0.308 62.540 63.200 -0.586 0.000 0.772 51 S HN 0.498 nan 8.310 nan 0.000 0.533 52 F N 1.695 121.447 119.950 -0.329 0.000 2.453 52 F HA 0.349 4.875 4.527 -0.001 0.000 0.358 52 F C -1.809 173.676 175.800 -0.525 0.000 1.129 52 F CA -2.352 55.316 58.000 -0.553 0.000 1.200 52 F CB 1.119 39.379 39.000 -1.234 0.000 1.431 52 F HN -0.068 nan 8.300 nan 0.000 0.503 53 P HA -0.233 nan 4.420 nan 0.000 0.217 53 P C 1.050 178.313 177.300 -0.060 0.000 1.148 53 P CA 1.537 64.587 63.100 -0.083 0.000 0.828 53 P CB 0.274 31.954 31.700 -0.034 0.000 0.783 54 K N -0.867 119.502 120.400 -0.052 0.000 2.442 54 K HA -0.079 4.241 4.320 -0.001 0.000 0.198 54 K C 1.043 177.745 176.600 0.169 0.000 1.044 54 K CA 1.169 57.492 56.287 0.060 0.000 0.948 54 K CB -0.334 32.239 32.500 0.122 0.000 0.762 54 K HN 0.393 nan 8.250 nan 0.000 0.472 55 F N -2.931 117.060 119.950 0.068 0.000 2.944 55 F HA 0.214 4.741 4.527 -0.001 0.000 0.332 55 F C 1.162 176.989 175.800 0.045 0.000 1.215 55 F CA -0.444 57.576 58.000 0.033 0.000 1.079 55 F CB -0.510 38.484 39.000 -0.009 0.000 1.272 55 F HN -0.181 nan 8.300 nan 0.000 0.509 56 S N -0.164 115.506 115.700 -0.050 0.000 2.447 56 S HA -0.164 4.306 4.470 -0.001 0.000 0.233 56 S C 1.654 176.286 174.600 0.052 0.000 1.006 56 S CA 1.529 59.720 58.200 -0.016 0.000 0.957 56 S CB -1.158 62.008 63.200 -0.056 0.000 0.773 56 S HN 0.600 nan 8.310 nan 0.000 0.507 57 T N -2.076 112.517 114.554 0.064 0.000 3.086 57 T HA 0.295 4.645 4.350 -0.001 0.000 0.250 57 T C 0.449 175.190 174.700 0.069 0.000 1.074 57 T CA -0.424 61.710 62.100 0.056 0.000 0.988 57 T CB -0.083 68.810 68.868 0.042 0.000 0.988 57 T HN 0.009 nan 8.240 nan 0.000 0.530 58 K N 2.165 122.630 120.400 0.108 0.000 2.227 58 K HA 0.411 4.730 4.320 -0.001 0.000 0.280 58 K C -0.680 175.961 176.600 0.069 0.000 1.041 58 K CA -0.209 56.133 56.287 0.092 0.000 0.905 58 K CB 1.443 34.016 32.500 0.122 0.000 1.068 58 K HN 0.391 nan 8.250 nan 0.000 0.470 59 K N 1.699 122.120 120.400 0.034 0.000 2.378 59 K HA 0.240 4.559 4.320 -0.001 0.000 0.252 59 K C -1.445 175.153 176.600 -0.002 0.000 0.931 59 K CA -0.355 55.942 56.287 0.017 0.000 0.794 59 K CB 0.932 33.441 32.500 0.014 0.000 1.181 59 K HN 0.824 nan 8.250 nan 0.000 0.425 60 S N 3.996 119.687 115.700 -0.014 0.000 3.223 60 S HA -0.155 4.314 4.470 -0.001 0.000 0.856 60 S C -0.423 174.154 174.600 -0.037 0.000 1.079 60 S CA 0.406 58.590 58.200 -0.026 0.000 1.166 60 S CB -0.858 62.330 63.200 -0.021 0.000 0.818 60 S HN 1.088 nan 8.310 nan 0.000 0.256 61 N N 0.747 119.418 118.700 -0.048 0.000 2.747 61 N HA -0.170 4.570 4.740 -0.001 0.000 0.249 61 N C 0.918 176.380 175.510 -0.080 0.000 1.107 61 N CA 1.121 54.136 53.050 -0.059 0.000 0.707 61 N CB -1.839 36.620 38.487 -0.048 0.000 1.054 61 N HN 0.713 nan 8.380 nan 0.000 0.555 62 L N 0.647 121.812 121.223 -0.097 0.000 2.191 62 L HA -0.172 4.168 4.340 -0.001 0.000 0.212 62 L C 2.497 179.262 176.870 -0.175 0.000 1.103 62 L CA 1.622 56.370 54.840 -0.153 0.000 0.769 62 L CB -0.323 41.631 42.059 -0.176 0.000 0.908 62 L HN 0.391 nan 8.230 nan 0.000 0.438 63 E N -0.158 119.960 120.200 -0.138 0.000 2.265 63 E HA -0.248 4.102 4.350 -0.001 0.000 0.196 63 E C 1.388 177.913 176.600 -0.125 0.000 0.996 63 E CA 0.982 57.300 56.400 -0.136 0.000 0.832 63 E CB -0.132 29.498 29.700 -0.115 0.000 0.756 63 E HN 0.524 nan 8.360 nan 0.000 0.491 64 Q N 0.743 120.478 119.800 -0.108 0.000 2.319 64 Q HA 0.079 4.419 4.340 -0.001 0.000 0.209 64 Q C -0.056 175.892 176.000 -0.087 0.000 0.884 64 Q CA 0.128 55.878 55.803 -0.089 0.000 0.938 64 Q CB 0.227 28.923 28.738 -0.070 0.000 1.098 64 Q HN 0.246 nan 8.270 nan 0.000 0.517 65 D N 1.684 122.017 120.400 -0.113 0.000 2.371 65 D HA 0.045 4.685 4.640 -0.001 0.000 0.256 65 D C -1.733 174.505 176.300 -0.103 0.000 1.193 65 D CA -1.827 52.109 54.000 -0.107 0.000 0.881 65 D CB 1.717 42.429 40.800 -0.148 0.000 1.143 65 D HN -0.096 nan 8.370 nan 0.000 0.473 66 P HA -0.130 nan 4.420 nan 0.000 0.216 66 P C 0.996 178.299 177.300 0.006 0.000 1.150 66 P CA 0.921 64.008 63.100 -0.021 0.000 0.837 66 P CB 0.418 32.111 31.700 -0.011 0.000 0.786 67 E N -0.603 119.599 120.200 0.004 0.000 2.106 67 E HA -0.081 4.269 4.350 -0.001 0.000 0.192 67 E C 2.104 178.686 176.600 -0.029 0.000 0.984 67 E CA 0.923 57.375 56.400 0.086 0.000 0.806 67 E CB -0.917 28.910 29.700 0.212 0.000 0.750 67 E HN 0.126 nan 8.360 nan 0.000 0.458 68 V N 1.587 121.277 119.914 -0.373 0.000 2.307 68 V HA -0.236 3.884 4.120 -0.001 0.000 0.245 68 V C 2.261 178.170 176.094 -0.310 0.000 1.045 68 V CA 1.760 63.625 62.300 -0.725 0.000 1.024 68 V CB -0.374 30.967 31.823 -0.804 0.000 0.651 68 V HN 0.185 nan 8.190 nan 0.000 0.449 69 K N -0.894 119.399 120.400 -0.178 0.000 2.057 69 K HA -0.201 4.119 4.320 -0.001 0.000 0.207 69 K C 2.326 178.917 176.600 -0.016 0.000 1.049 69 K CA 1.583 57.812 56.287 -0.097 0.000 0.931 69 K CB -0.349 32.107 32.500 -0.073 0.000 0.714 69 K HN 0.526 nan 8.250 nan 0.000 0.440 70 H N 0.684 119.733 119.070 -0.034 0.000 2.357 70 H HA -0.126 4.430 4.556 -0.001 0.000 0.301 70 H C 2.228 177.597 175.328 0.068 0.000 1.082 70 H CA 1.772 57.838 56.048 0.030 0.000 1.342 70 H CB 0.413 30.199 29.762 0.041 0.000 1.389 70 H HN 0.132 nan 8.280 nan 0.000 0.511 71 Q N 0.930 120.814 119.800 0.140 0.000 2.096 71 Q HA -0.100 4.239 4.340 -0.001 0.000 0.204 71 Q C 2.365 178.424 176.000 0.099 0.000 0.982 71 Q CA 2.102 57.999 55.803 0.156 0.000 0.850 71 Q CB -0.580 28.296 28.738 0.229 0.000 0.901 71 Q HN 0.478 nan 8.270 nan 0.000 0.422 72 A N -0.490 122.348 122.820 0.030 0.000 1.883 72 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 72 A C 2.313 179.977 177.584 0.134 0.000 1.186 72 A CA 1.738 53.812 52.037 0.063 0.000 0.624 72 A CB -1.121 17.865 19.000 -0.023 0.000 0.822 72 A HN 0.328 nan 8.150 nan 0.000 0.444 73 V N -0.477 119.471 119.914 0.057 0.000 2.667 73 V HA -0.138 3.982 4.120 -0.001 0.000 0.252 73 V C 2.430 178.615 176.094 0.153 0.000 1.065 73 V CA 1.801 64.170 62.300 0.115 0.000 1.083 73 V CB -0.119 31.729 31.823 0.042 0.000 0.692 73 V HN 0.334 nan 8.190 nan 0.000 0.468 74 V N -0.029 119.905 119.914 0.033 0.000 2.358 74 V HA -0.230 3.890 4.120 -0.001 0.000 0.246 74 V C 2.179 178.399 176.094 0.210 0.000 1.047 74 V CA 2.415 64.757 62.300 0.070 0.000 1.035 74 V CB -0.353 31.483 31.823 0.021 0.000 0.658 74 V HN 0.476 nan 8.190 nan 0.000 0.452 75 I N -0.999 119.734 120.570 0.272 0.000 2.202 75 I HA -0.250 3.919 4.170 -0.001 0.000 0.242 75 I C 2.307 178.682 176.117 0.430 0.000 1.091 75 I CA 1.884 63.390 61.300 0.343 0.000 1.368 75 I CB -0.394 37.836 38.000 0.384 0.000 1.058 75 I HN 0.310 nan 8.210 nan 0.000 0.410 76 F N 2.235 122.409 119.950 0.374 0.000 2.095 76 F HA -0.281 4.246 4.527 -0.000 0.000 0.298 76 F C 2.311 178.357 175.800 0.410 0.000 1.104 76 F CA 1.802 60.108 58.000 0.510 0.000 1.232 76 F CB -0.284 38.954 39.000 0.398 0.000 0.987 76 F HN 0.084 nan 8.300 nan 0.000 0.475 77 N N 0.591 119.601 118.700 0.516 0.000 2.223 77 N HA -0.184 4.556 4.740 -0.001 0.000 0.185 77 N C 1.718 177.331 175.510 0.170 0.000 1.016 77 N CA 1.173 54.427 53.050 0.339 0.000 0.863 77 N CB -0.385 38.244 38.487 0.238 0.000 0.983 77 N HN 0.264 nan 8.380 nan 0.000 0.429 78 K N 0.660 121.143 120.400 0.138 0.000 2.057 78 K HA 0.038 4.357 4.320 -0.001 0.000 0.206 78 K C 1.727 178.282 176.600 -0.076 0.000 1.050 78 K CA 0.640 56.953 56.287 0.043 0.000 0.935 78 K CB -0.265 32.274 32.500 0.065 0.000 0.715 78 K HN -0.113 nan 8.250 nan 0.000 0.439 79 V N 1.959 121.805 119.914 -0.114 0.000 2.343 79 V HA -0.268 3.851 4.120 -0.001 0.000 0.247 79 V C 2.332 178.177 176.094 -0.416 0.000 1.051 79 V CA 2.121 64.201 62.300 -0.367 0.000 1.036 79 V CB -0.759 30.784 31.823 -0.467 0.000 0.654 79 V HN 0.559 nan 8.190 nan 0.000 0.451 80 N N 0.106 118.698 118.700 -0.179 0.000 2.120 80 N HA -0.231 4.509 4.740 -0.001 0.000 0.188 80 N C 1.868 177.307 175.510 -0.118 0.000 1.024 80 N CA 1.771 54.798 53.050 -0.038 0.000 0.852 80 N CB 0.024 38.735 38.487 0.375 0.000 1.003 80 N HN 0.623 nan 8.380 nan 0.000 0.424 81 E N 0.493 120.648 120.200 -0.075 0.000 2.058 81 E HA -0.158 4.191 4.350 -0.001 0.000 0.194 81 E C 2.195 178.698 176.600 -0.163 0.000 0.997 81 E CA 1.153 57.503 56.400 -0.083 0.000 0.801 81 E CB -0.046 29.626 29.700 -0.046 0.000 0.746 81 E HN 0.464 nan 8.360 nan 0.000 0.450 82 I N 0.842 121.274 120.570 -0.230 0.000 2.226 82 I HA -0.277 3.893 4.170 -0.001 0.000 0.245 82 I C 2.403 178.318 176.117 -0.336 0.000 1.100 82 I CA 1.024 62.156 61.300 -0.280 0.000 1.374 82 I CB -0.229 37.566 38.000 -0.343 0.000 1.057 82 I HN 0.115 nan 8.210 nan 0.000 0.413 83 I N 0.823 121.122 120.570 -0.453 0.000 2.286 83 I HA -0.316 3.853 4.170 -0.001 0.000 0.248 83 I C 1.932 177.849 176.117 -0.334 0.000 1.115 83 I CA 1.679 62.673 61.300 -0.509 0.000 1.392 83 I CB -0.474 37.015 38.000 -0.851 0.000 1.065 83 I HN 0.303 nan 8.210 nan 0.000 0.418 84 N N -0.080 118.466 118.700 -0.257 0.000 2.520 84 N HA -0.091 4.649 4.740 -0.001 0.000 0.185 84 N C 0.511 175.937 175.510 -0.140 0.000 1.068 84 N CA 1.027 53.978 53.050 -0.165 0.000 0.911 84 N CB 0.132 38.549 38.487 -0.116 0.000 0.961 84 N HN 0.300 nan 8.380 nan 0.000 0.446 85 S N -0.880 114.724 115.700 -0.159 0.000 2.901 85 S HA 0.281 4.751 4.470 -0.001 0.000 0.248 85 S C 0.811 175.323 174.600 -0.147 0.000 1.021 85 S CA -0.515 57.607 58.200 -0.130 0.000 1.090 85 S CB -0.118 63.018 63.200 -0.108 0.000 1.039 85 S HN 0.106 nan 8.310 nan 0.000 0.514 86 M N 1.112 120.607 119.600 -0.174 0.000 2.446 86 M HA -0.044 4.435 4.480 -0.001 0.000 0.263 86 M C 0.589 176.806 176.300 -0.138 0.000 1.066 86 M CA 1.081 56.272 55.300 -0.182 0.000 1.087 86 M CB -0.351 32.121 32.600 -0.213 0.000 1.406 86 M HN 0.269 nan 8.290 nan 0.000 0.459 87 D N 0.024 120.355 120.400 -0.114 0.000 2.348 87 D HA 0.017 4.657 4.640 -0.001 0.000 0.211 87 D C 0.354 176.606 176.300 -0.081 0.000 0.998 87 D CA 0.622 54.568 54.000 -0.090 0.000 0.873 87 D CB -0.159 40.595 40.800 -0.076 0.000 0.925 87 D HN 0.365 nan 8.370 nan 0.000 0.524 88 N N 0.855 119.503 118.700 -0.087 0.000 2.936 88 N HA 0.075 4.814 4.740 -0.001 0.000 0.243 88 N C 0.908 176.369 175.510 -0.083 0.000 1.149 88 N CA -0.146 52.858 53.050 -0.076 0.000 0.914 88 N CB 0.495 38.941 38.487 -0.068 0.000 1.179 88 N HN -0.146 nan 8.380 nan 0.000 0.502 89 Q N 0.612 120.364 119.800 -0.080 0.000 2.096 89 Q HA -0.238 4.102 4.340 -0.001 0.000 0.204 89 Q C 0.913 176.869 176.000 -0.074 0.000 0.982 89 Q CA 1.824 57.578 55.803 -0.083 0.000 0.850 89 Q CB 0.189 28.883 28.738 -0.074 0.000 0.901 89 Q HN 0.615 nan 8.270 nan 0.000 0.422 90 E N 0.461 120.624 120.200 -0.061 0.000 2.085 90 E HA -0.203 4.146 4.350 -0.001 0.000 0.194 90 E C 1.838 178.405 176.600 -0.054 0.000 0.994 90 E CA 0.987 57.355 56.400 -0.052 0.000 0.801 90 E CB -0.112 29.562 29.700 -0.043 0.000 0.743 90 E HN 0.205 nan 8.360 nan 0.000 0.453 91 E N 0.595 120.760 120.200 -0.058 0.000 2.051 91 E HA -0.147 4.203 4.350 -0.001 0.000 0.192 91 E C 2.091 178.650 176.600 -0.068 0.000 0.991 91 E CA 0.847 57.213 56.400 -0.057 0.000 0.799 91 E CB -0.152 29.513 29.700 -0.059 0.000 0.748 91 E HN 0.317 nan 8.360 nan 0.000 0.449 92 I N 0.994 121.512 120.570 -0.087 0.000 2.163 92 I HA -0.300 3.869 4.170 -0.001 0.000 0.243 92 I C 2.343 178.404 176.117 -0.095 0.000 1.085 92 I CA 0.675 61.912 61.300 -0.106 0.000 1.347 92 I CB -0.268 37.652 38.000 -0.133 0.000 1.044 92 I HN 0.116 nan 8.210 nan 0.000 0.408 93 I N 1.008 121.529 120.570 -0.081 0.000 2.099 93 I HA -0.327 3.843 4.170 -0.001 0.000 0.239 93 I C 2.576 178.658 176.117 -0.057 0.000 1.066 93 I CA 1.693 62.951 61.300 -0.070 0.000 1.324 93 I CB -1.362 36.603 38.000 -0.059 0.000 1.037 93 I HN 0.330 nan 8.210 nan 0.000 0.401 94 K N 0.950 121.321 120.400 -0.048 0.000 2.001 94 K HA -0.260 4.060 4.320 -0.001 0.000 0.214 94 K C 2.441 179.021 176.600 -0.034 0.000 1.050 94 K CA 2.472 58.737 56.287 -0.037 0.000 0.934 94 K CB -0.216 32.264 32.500 -0.033 0.000 0.718 94 K HN 0.196 nan 8.250 nan 0.000 0.443 95 S N 0.639 116.316 115.700 -0.039 0.000 2.353 95 S HA -0.136 4.334 4.470 -0.001 0.000 0.222 95 S C 2.055 176.635 174.600 -0.033 0.000 1.035 95 S CA 1.477 59.658 58.200 -0.032 0.000 1.025 95 S CB -0.317 62.858 63.200 -0.041 0.000 0.902 95 S HN 0.419 nan 8.310 nan 0.000 0.440 96 L N 0.391 121.578 121.223 -0.060 0.000 2.217 96 L HA 0.022 4.361 4.340 -0.001 0.000 0.211 96 L C 2.682 179.515 176.870 -0.061 0.000 1.107 96 L CA 1.038 55.831 54.840 -0.079 0.000 0.783 96 L CB -0.341 41.643 42.059 -0.126 0.000 0.919 96 L HN 0.308 nan 8.230 nan 0.000 0.442 97 K N -0.022 120.351 120.400 -0.045 0.000 2.103 97 K HA -0.184 4.136 4.320 -0.001 0.000 0.204 97 K C 1.613 178.206 176.600 -0.012 0.000 1.052 97 K CA 1.446 57.717 56.287 -0.028 0.000 0.945 97 K CB -0.006 32.477 32.500 -0.027 0.000 0.722 97 K HN 0.154 nan 8.250 nan 0.000 0.443 98 D N 0.407 120.801 120.400 -0.010 0.000 2.117 98 D HA -0.151 4.489 4.640 -0.001 0.000 0.197 98 D C 1.661 177.975 176.300 0.023 0.000 0.987 98 D CA 0.639 54.638 54.000 -0.002 0.000 0.829 98 D CB 0.114 40.914 40.800 0.000 0.000 0.961 98 D HN -0.048 nan 8.370 nan 0.000 0.460 99 L N -0.014 121.240 121.223 0.051 0.000 2.093 99 L HA -0.073 4.267 4.340 -0.001 0.000 0.208 99 L C 2.191 179.191 176.870 0.216 0.000 1.085 99 L CA 1.447 56.377 54.840 0.149 0.000 0.755 99 L CB -0.954 41.183 42.059 0.130 0.000 0.904 99 L HN -0.021 nan 8.230 nan 0.000 0.435 100 S N -1.231 114.518 115.700 0.082 0.000 2.356 100 S HA -0.278 4.191 4.470 -0.001 0.000 0.223 100 S C 2.043 176.727 174.600 0.140 0.000 1.032 100 S CA 1.597 59.872 58.200 0.125 0.000 1.005 100 S CB -0.239 63.005 63.200 0.072 0.000 0.867 100 S HN 0.601 nan 8.310 nan 0.000 0.449 101 Q N 1.136 120.952 119.800 0.027 0.000 2.124 101 Q HA 0.011 4.351 4.340 -0.001 0.000 0.202 101 Q C 2.138 178.075 176.000 -0.105 0.000 0.977 101 Q CA 1.668 57.433 55.803 -0.063 0.000 0.850 101 Q CB -0.246 28.455 28.738 -0.063 0.000 0.901 101 Q HN 0.492 nan 8.270 nan 0.000 0.429 102 K N -1.232 119.104 120.400 -0.106 0.000 2.057 102 K HA -0.173 4.146 4.320 -0.001 0.000 0.206 102 K C 1.885 178.167 176.600 -0.530 0.000 1.050 102 K CA 1.441 57.503 56.287 -0.376 0.000 0.935 102 K CB -0.098 32.147 32.500 -0.426 0.000 0.715 102 K HN 0.371 nan 8.250 nan 0.000 0.439 103 H N 0.185 119.188 119.070 -0.112 0.000 2.423 103 H HA -0.070 4.486 4.556 -0.000 0.000 0.297 103 H C 1.982 177.421 175.328 0.186 0.000 1.075 103 H CA 1.555 57.761 56.048 0.265 0.000 1.342 103 H CB 0.165 30.315 29.762 0.647 0.000 1.395 103 H HN 0.114 nan 8.280 nan 0.000 0.530 104 K N -0.012 120.430 120.400 0.069 0.000 1.991 104 K HA -0.118 4.201 4.320 -0.001 0.000 0.207 104 K C 2.148 178.655 176.600 -0.155 0.000 1.045 104 K CA 1.893 58.018 56.287 -0.269 0.000 0.937 104 K CB -0.006 32.027 32.500 -0.779 0.000 0.720 104 K HN 0.443 nan 8.250 nan 0.000 0.438 105 T N -2.109 112.342 114.554 -0.173 0.000 3.009 105 T HA 0.037 4.387 4.350 -0.001 0.000 0.258 105 T C 1.913 176.540 174.700 -0.122 0.000 1.063 105 T CA 0.716 62.736 62.100 -0.132 0.000 1.139 105 T CB 0.068 68.858 68.868 -0.130 0.000 0.890 105 T HN 0.017 nan 8.240 nan 0.000 0.471 106 V N 0.147 119.929 119.914 -0.221 0.000 2.403 106 V HA 0.229 4.348 4.120 -0.001 0.000 0.239 106 V C 2.259 178.315 176.094 -0.063 0.000 1.041 106 V CA 0.998 63.159 62.300 -0.232 0.000 1.051 106 V CB -0.788 30.750 31.823 -0.475 0.000 0.704 106 V HN 0.461 nan 8.190 nan 0.000 0.472 107 F N 0.003 119.937 119.950 -0.026 0.000 2.615 107 F HA 0.138 4.665 4.527 -0.001 0.000 0.297 107 F C 1.242 177.040 175.800 -0.003 0.000 1.124 107 F CA 0.007 57.983 58.000 -0.039 0.000 1.451 107 F CB -0.232 38.696 39.000 -0.121 0.000 1.103 107 F HN 0.061 nan 8.300 nan 0.000 0.569 108 K N 0.833 121.329 120.400 0.160 0.000 3.148 108 K HA -0.164 4.156 4.320 -0.001 0.000 0.267 108 K C -0.802 175.894 176.600 0.161 0.000 0.996 108 K CA -0.174 56.188 56.287 0.124 0.000 0.737 108 K CB -1.759 30.787 32.500 0.076 0.000 1.308 108 K HN 0.060 nan 8.250 nan 0.000 0.470 109 V N 0.909 120.975 119.914 0.254 0.000 2.567 109 V HA 0.102 4.222 4.120 -0.001 0.000 0.289 109 V C 0.666 176.893 176.094 0.222 0.000 1.049 109 V CA -0.691 61.737 62.300 0.212 0.000 0.969 109 V CB 1.607 33.593 31.823 0.272 0.000 0.995 109 V HN 0.226 nan 8.190 nan 0.000 0.471 110 D N 2.882 123.348 120.400 0.109 0.000 2.343 110 D HA 0.027 4.667 4.640 -0.001 0.000 0.255 110 D C 1.372 177.444 176.300 -0.379 0.000 1.187 110 D CA 0.350 54.331 54.000 -0.032 0.000 0.875 110 D CB 1.572 42.328 40.800 -0.075 0.000 1.136 110 D HN 0.693 nan 8.370 nan 0.000 0.469 111 S N 3.585 118.891 115.700 -0.658 0.000 2.493 111 S HA -0.225 4.244 4.470 -0.001 0.000 0.243 111 S C 1.965 176.167 174.600 -0.662 0.000 0.991 111 S CA 0.238 57.837 58.200 -1.002 0.000 0.957 111 S CB -0.212 62.226 63.200 -1.270 0.000 0.756 111 S HN 0.616 nan 8.310 nan 0.000 0.521 112 I N 0.576 120.813 120.570 -0.555 0.000 2.454 112 I HA 0.010 4.180 4.170 -0.001 0.000 0.254 112 I C 1.767 177.572 176.117 -0.519 0.000 1.156 112 I CA 0.944 61.933 61.300 -0.519 0.000 1.433 112 I CB -0.314 37.307 38.000 -0.631 0.000 1.082 112 I HN 0.394 nan 8.210 nan 0.000 0.432 113 W N -0.644 120.423 121.300 -0.389 0.000 2.467 113 W HA -0.071 4.589 4.660 0.000 0.000 0.275 113 W C 2.273 178.638 176.519 -0.257 0.000 1.239 113 W CA 0.308 57.481 57.345 -0.286 0.000 1.266 113 W CB -0.490 28.850 29.460 -0.201 0.000 1.112 113 W HN 0.051 nan 8.180 nan 0.000 0.576 114 F N 0.986 120.975 119.950 0.066 0.000 2.063 114 F HA -0.339 4.188 4.527 -0.001 0.000 0.298 114 F C 2.537 178.332 175.800 -0.010 0.000 1.109 114 F CA 1.632 59.628 58.000 -0.007 0.000 1.212 114 F CB -0.732 38.231 39.000 -0.062 0.000 0.973 114 F HN -0.213 nan 8.300 nan 0.000 0.480 115 K N 0.419 120.918 120.400 0.165 0.000 2.097 115 K HA -0.184 4.135 4.320 -0.001 0.000 0.206 115 K C 1.899 178.545 176.600 0.078 0.000 1.049 115 K CA 1.398 57.743 56.287 0.098 0.000 0.933 115 K CB -0.026 32.505 32.500 0.051 0.000 0.717 115 K HN 0.158 nan 8.250 nan 0.000 0.442 116 E N 1.075 121.321 120.200 0.077 0.000 2.072 116 E HA -0.192 4.158 4.350 -0.001 0.000 0.191 116 E C 2.063 178.760 176.600 0.162 0.000 0.985 116 E CA 0.784 57.262 56.400 0.129 0.000 0.801 116 E CB -0.328 29.397 29.700 0.042 0.000 0.750 116 E HN 0.359 nan 8.360 nan 0.000 0.452 117 L N 0.900 122.052 121.223 -0.117 0.000 2.056 117 L HA -0.135 4.204 4.340 -0.001 0.000 0.207 117 L C 2.275 179.123 176.870 -0.037 0.000 1.078 117 L CA 1.214 55.833 54.840 -0.368 0.000 0.749 117 L CB -0.143 41.511 42.059 -0.674 0.000 0.901 117 L HN -0.029 nan 8.230 nan 0.000 0.433 118 S N -0.564 115.119 115.700 -0.028 0.000 2.383 118 S HA -0.186 4.284 4.470 -0.001 0.000 0.229 118 S C 2.041 176.480 174.600 -0.268 0.000 1.030 118 S CA 1.506 59.565 58.200 -0.235 0.000 1.002 118 S CB -0.225 62.933 63.200 -0.070 0.000 0.829 118 S HN 0.518 nan 8.310 nan 0.000 0.467 119 S N 1.313 116.988 115.700 -0.041 0.000 2.368 119 S HA 0.018 4.487 4.470 -0.001 0.000 0.225 119 S C 1.765 176.398 174.600 0.055 0.000 1.030 119 S CA 0.997 59.211 58.200 0.023 0.000 0.999 119 S CB -0.324 62.947 63.200 0.119 0.000 0.844 119 S HN 0.416 nan 8.310 nan 0.000 0.459 120 I N 0.152 120.798 120.570 0.127 0.000 2.394 120 I HA -0.135 4.035 4.170 -0.001 0.000 0.251 120 I C 1.994 178.170 176.117 0.098 0.000 1.136 120 I CA 0.832 62.222 61.300 0.150 0.000 1.425 120 I CB -0.215 37.942 38.000 0.261 0.000 1.079 120 I HN 0.203 nan 8.210 nan 0.000 0.425 121 F N 1.020 120.898 119.950 -0.121 0.000 2.075 121 F HA -0.208 4.318 4.527 -0.000 0.000 0.297 121 F C 2.368 178.048 175.800 -0.201 0.000 1.113 121 F CA 1.599 59.501 58.000 -0.163 0.000 1.218 121 F CB -0.476 38.287 39.000 -0.395 0.000 0.984 121 F HN -0.220 nan 8.300 nan 0.000 0.472 122 V N 0.055 119.956 119.914 -0.023 0.000 2.295 122 V HA -0.303 3.816 4.120 -0.001 0.000 0.246 122 V C 2.603 178.701 176.094 0.007 0.000 1.049 122 V CA 2.067 64.347 62.300 -0.033 0.000 1.024 122 V CB -1.245 30.547 31.823 -0.052 0.000 0.648 122 V HN 0.541 nan 8.190 nan 0.000 0.447 123 S N -0.603 115.114 115.700 0.029 0.000 2.382 123 S HA -0.220 4.249 4.470 -0.001 0.000 0.228 123 S C 1.921 176.542 174.600 0.036 0.000 1.027 123 S CA 1.876 60.098 58.200 0.038 0.000 0.991 123 S CB -0.830 62.402 63.200 0.054 0.000 0.823 123 S HN 0.569 nan 8.310 nan 0.000 0.469 124 T N 3.468 118.045 114.554 0.038 0.000 2.746 124 T HA 0.056 4.405 4.350 -0.001 0.000 0.267 124 T C 1.629 176.360 174.700 0.052 0.000 1.039 124 T CA 1.560 63.688 62.100 0.046 0.000 1.142 124 T CB -0.612 68.273 68.868 0.027 0.000 0.866 124 T HN 0.778 nan 8.240 nan 0.000 0.444 125 I N -0.994 119.572 120.570 -0.007 0.000 3.810 125 I HA 0.223 4.392 4.170 -0.001 0.000 0.322 125 I C -0.601 175.468 176.117 -0.080 0.000 1.288 125 I CA -0.048 61.198 61.300 -0.090 0.000 1.143 125 I CB -0.322 37.576 38.000 -0.169 0.000 1.012 125 I HN -0.070 nan 8.210 nan 0.000 0.423 126 D N 2.645 123.032 120.400 -0.023 0.000 2.686 126 D HA -0.142 4.497 4.640 -0.001 0.000 0.235 126 D C 0.762 177.055 176.300 -0.011 0.000 1.160 126 D CA 1.185 55.186 54.000 0.001 0.000 0.645 126 D CB -1.004 39.811 40.800 0.024 0.000 1.039 126 D HN 0.718 nan 8.370 nan 0.000 0.423 127 G N -0.868 107.892 108.800 -0.066 0.000 2.572 127 G HA2 0.568 4.528 3.960 -0.001 0.000 0.261 127 G HA3 0.568 4.528 3.960 -0.001 0.000 0.261 127 G C 0.777 175.760 174.900 0.138 0.000 1.197 127 G CA 0.076 45.158 45.100 -0.030 0.000 0.870 127 G HN 0.280 nan 8.290 nan 0.000 0.548 128 G N -1.114 107.840 108.800 0.258 0.000 3.008 128 G HA2 0.527 4.486 3.960 -0.001 0.000 0.181 128 G HA3 0.527 4.486 3.960 -0.001 0.000 0.181 128 G C 1.345 176.360 174.900 0.192 0.000 1.309 128 G CA 0.557 45.769 45.100 0.186 0.000 1.009 128 G HN 1.013 nan 8.290 nan 0.000 0.584 129 A N -0.647 122.250 122.820 0.128 0.000 1.940 129 A HA -0.038 4.282 4.320 -0.001 0.000 0.219 129 A C 2.091 179.729 177.584 0.090 0.000 1.176 129 A CA 2.413 54.508 52.037 0.097 0.000 0.631 129 A CB -0.563 18.473 19.000 0.061 0.000 0.814 129 A HN 0.583 nan 8.150 nan 0.000 0.446 130 E N -0.756 119.492 120.200 0.081 0.000 2.058 130 E HA -0.160 4.190 4.350 -0.001 0.000 0.194 130 E C 1.534 178.100 176.600 -0.056 0.000 0.997 130 E CA 1.510 57.899 56.400 -0.017 0.000 0.801 130 E CB -0.441 29.221 29.700 -0.063 0.000 0.746 130 E HN 0.711 nan 8.360 nan 0.000 0.450 131 F N 1.043 121.028 119.950 0.059 0.000 2.259 131 F HA -0.045 4.481 4.527 -0.001 0.000 0.298 131 F C 2.078 177.988 175.800 0.183 0.000 1.088 131 F CA 0.984 59.054 58.000 0.117 0.000 1.358 131 F CB 0.063 39.178 39.000 0.192 0.000 1.040 131 F HN 0.011 nan 8.300 nan 0.000 0.505 132 E N 0.058 120.432 120.200 0.290 0.000 2.106 132 E HA -0.237 4.113 4.350 -0.001 0.000 0.192 132 E C 2.110 178.792 176.600 0.136 0.000 0.984 132 E CA 0.940 57.465 56.400 0.209 0.000 0.806 132 E CB -0.134 29.647 29.700 0.136 0.000 0.750 132 E HN 0.330 nan 8.360 nan 0.000 0.458 133 K N 0.958 121.396 120.400 0.063 0.000 2.057 133 K HA -0.163 4.156 4.320 -0.001 0.000 0.206 133 K C 2.289 178.854 176.600 -0.059 0.000 1.050 133 K CA 0.700 56.983 56.287 -0.007 0.000 0.935 133 K CB -0.070 32.405 32.500 -0.042 0.000 0.715 133 K HN 0.028 nan 8.250 nan 0.000 0.439 134 L N 0.617 121.772 121.223 -0.114 0.000 2.012 134 L HA -0.129 4.211 4.340 -0.001 0.000 0.210 134 L C 1.869 178.559 176.870 -0.300 0.000 1.073 134 L CA 1.770 56.448 54.840 -0.271 0.000 0.748 134 L CB -0.516 41.282 42.059 -0.435 0.000 0.891 134 L HN 0.141 nan 8.230 nan 0.000 0.431 135 F N -0.885 118.993 119.950 -0.119 0.000 2.502 135 F HA -0.096 4.430 4.527 -0.001 0.000 0.298 135 F C 2.490 178.235 175.800 -0.091 0.000 1.111 135 F CA 1.175 59.104 58.000 -0.118 0.000 1.445 135 F CB -0.326 38.628 39.000 -0.075 0.000 1.081 135 F HN 0.065 nan 8.300 nan 0.000 0.558 136 S N 0.318 116.056 115.700 0.065 0.000 2.371 136 S HA -0.112 4.358 4.470 -0.001 0.000 0.224 136 S C 2.125 176.700 174.600 -0.041 0.000 1.029 136 S CA 0.966 59.179 58.200 0.023 0.000 0.978 136 S CB -0.295 62.913 63.200 0.014 0.000 0.833 136 S HN 0.259 nan 8.310 nan 0.000 0.466 137 I N 1.427 121.943 120.570 -0.091 0.000 2.163 137 I HA -0.212 3.958 4.170 -0.001 0.000 0.243 137 I C 2.019 178.044 176.117 -0.153 0.000 1.085 137 I CA 1.269 62.494 61.300 -0.125 0.000 1.347 137 I CB -0.419 37.483 38.000 -0.162 0.000 1.044 137 I HN 0.256 nan 8.210 nan 0.000 0.408 138 I N -0.003 120.443 120.570 -0.208 0.000 2.163 138 I HA -0.349 3.821 4.170 -0.001 0.000 0.243 138 I C 2.651 178.649 176.117 -0.198 0.000 1.085 138 I CA 1.338 62.492 61.300 -0.243 0.000 1.347 138 I CB -0.456 37.329 38.000 -0.357 0.000 1.044 138 I HN 0.377 nan 8.210 nan 0.000 0.408 139 C N 0.597 119.833 119.300 -0.106 0.000 2.446 139 C HA -0.086 4.374 4.460 -0.001 0.000 0.277 139 C C 2.743 177.680 174.990 -0.088 0.000 1.275 139 C CA 0.368 59.337 59.018 -0.082 0.000 1.727 139 C CB -0.746 27.021 27.740 0.045 0.000 2.010 139 C HN 0.424 nan 8.230 nan 0.000 0.486 140 I N 0.665 121.196 120.570 -0.065 0.000 2.163 140 I HA -0.234 3.936 4.170 -0.001 0.000 0.243 140 I C 2.361 178.438 176.117 -0.067 0.000 1.085 140 I CA 1.639 62.910 61.300 -0.049 0.000 1.347 140 I CB -0.350 37.624 38.000 -0.044 0.000 1.044 140 I HN 0.326 nan 8.210 nan 0.000 0.408 141 L N -0.140 121.020 121.223 -0.105 0.000 2.093 141 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 141 L C 2.399 179.185 176.870 -0.140 0.000 1.085 141 L CA 1.083 55.858 54.840 -0.108 0.000 0.755 141 L CB -0.352 41.631 42.059 -0.126 0.000 0.904 141 L HN 0.272 nan 8.230 nan 0.000 0.435 142 L N -0.816 120.244 121.223 -0.272 0.000 2.291 142 L HA -0.110 4.230 4.340 -0.001 0.000 0.214 142 L C 2.535 179.268 176.870 -0.229 0.000 1.120 142 L CA 0.715 55.264 54.840 -0.486 0.000 0.799 142 L CB -0.268 41.092 42.059 -1.166 0.000 0.925 142 L HN 0.205 nan 8.230 nan 0.000 0.446 143 R N -0.623 119.836 120.500 -0.069 0.000 2.300 143 R HA -0.004 4.336 4.340 -0.001 0.000 0.199 143 R C 2.386 178.805 176.300 0.199 0.000 0.920 143 R CA 0.835 56.990 56.100 0.092 0.000 1.046 143 R CB 0.230 30.549 30.300 0.032 0.000 0.984 143 R HN 0.403 nan 8.270 nan 0.000 0.493 144 S N 0.184 115.953 115.700 0.116 0.000 2.383 144 S HA -0.144 4.326 4.470 -0.001 0.000 0.229 144 S C 2.042 176.715 174.600 0.123 0.000 1.030 144 S CA 1.216 59.470 58.200 0.091 0.000 1.002 144 S CB -0.087 63.129 63.200 0.026 0.000 0.829 144 S HN 0.289 nan 8.310 nan 0.000 0.467 145 A N -0.044 122.872 122.820 0.160 0.000 2.119 145 A HA 0.286 4.606 4.320 -0.001 0.000 0.217 145 A C 0.670 178.261 177.584 0.012 0.000 1.153 145 A CA 0.187 52.251 52.037 0.046 0.000 0.692 145 A CB -0.541 18.433 19.000 -0.043 0.000 0.799 145 A HN 0.570 nan 8.150 nan 0.000 0.458 146 Y N 0.000 120.327 120.300 0.046 0.000 2.660 146 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 146 Y CA 0.000 58.126 58.100 0.044 0.000 1.940 146 Y CB 0.000 38.500 38.460 0.066 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758