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 3eyj_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI ENGWQGLIDG WYGFRHQNAE GTGTAADLKS TQAAIDQING DATA SEQUENCE KLNRLIEKTN EKYHQIEKEF EQVEGRIQDL EKYVEDTKID LWSYNAELLV DATA SEQUENCE ALENQHTIDV TDSEMNKLFE RVRRQLRENA EDQGNGCFEI FHQcDNNcIE DATA SEQUENCE SIRNGTYDHN IYRDEAINNR IK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.108 45.100 0.012 0.000 0.502 2 L N -0.232 120.982 121.223 -0.016 0.000 2.261 2 L HA -0.031 4.318 4.340 0.015 0.000 0.216 2 L C 2.147 178.815 176.870 -0.338 0.000 1.114 2 L CA 1.351 56.077 54.840 -0.191 0.000 0.777 2 L CB -0.278 41.602 42.059 -0.298 0.000 0.910 2 L HN 0.504 nan 8.230 nan 0.000 0.440 3 F N -0.791 119.152 119.950 -0.011 0.000 2.746 3 F HA 0.230 4.766 4.527 0.015 0.000 0.297 3 F C 1.897 177.704 175.800 0.011 0.000 1.113 3 F CA 0.545 58.550 58.000 0.007 0.000 1.367 3 F CB -0.086 38.918 39.000 0.007 0.000 1.111 3 F HN 0.109 nan 8.300 nan 0.000 0.590 4 G N 0.495 109.345 108.800 0.084 0.000 2.168 4 G HA2 -0.323 3.646 3.960 0.015 0.000 0.257 4 G HA3 -0.323 3.646 3.960 0.015 0.000 0.257 4 G C 1.142 175.953 174.900 -0.148 0.000 0.997 4 G CA 0.509 45.618 45.100 0.014 0.000 0.708 4 G HN 0.566 nan 8.290 nan 0.000 0.520 5 A N -0.767 121.886 122.820 -0.280 0.000 1.887 5 A HA 0.630 4.960 4.320 0.015 0.000 0.210 5 A C 1.233 178.418 177.584 -0.666 0.000 1.221 5 A CA 0.999 52.511 52.037 -0.876 0.000 0.635 5 A CB 0.173 18.831 19.000 -0.570 0.000 0.881 5 A HN 0.680 nan 8.150 nan 0.000 0.456 6 I N -0.873 119.495 120.570 -0.337 0.000 2.440 6 I HA 0.406 4.585 4.170 0.015 0.000 0.294 6 I C 1.253 177.246 176.117 -0.207 0.000 0.995 6 I CA 0.229 61.376 61.300 -0.254 0.000 1.306 6 I CB 1.317 39.228 38.000 -0.149 0.000 1.407 6 I HN 0.484 nan 8.210 nan 0.000 0.501 7 A N 3.970 126.674 122.820 -0.193 0.000 2.816 7 A HA -0.171 4.158 4.320 0.015 0.000 0.270 7 A C 0.801 178.300 177.584 -0.141 0.000 1.413 7 A CA 1.244 53.195 52.037 -0.144 0.000 0.866 7 A CB -2.150 16.787 19.000 -0.105 0.000 1.032 7 A HN 1.082 nan 8.150 nan 0.000 0.642 8 G N -1.491 107.182 108.800 -0.212 0.000 3.364 8 G HA2 0.514 4.484 3.960 0.015 0.000 0.191 8 G HA3 0.514 4.484 3.960 0.015 0.000 0.191 8 G C 0.628 175.423 174.900 -0.175 0.000 1.352 8 G CA 0.192 45.183 45.100 -0.183 0.000 0.758 8 G HN 1.080 nan 8.290 nan 0.000 0.730 9 F N 0.764 120.638 119.950 -0.128 0.000 2.451 9 F HA 0.381 4.917 4.527 0.015 0.000 0.299 9 F C 0.757 176.454 175.800 -0.172 0.000 1.101 9 F CA -0.505 57.401 58.000 -0.157 0.000 1.436 9 F CB -0.283 38.589 39.000 -0.212 0.000 1.074 9 F HN -0.176 nan 8.300 nan 0.000 0.553 10 I N 2.862 123.126 120.570 -0.510 0.000 2.322 10 I HA 0.047 4.226 4.170 0.015 0.000 0.292 10 I C 1.546 177.532 176.117 -0.218 0.000 1.060 10 I CA -0.027 61.076 61.300 -0.329 0.000 1.309 10 I CB 0.709 38.432 38.000 -0.461 0.000 1.415 10 I HN 0.339 nan 8.210 nan 0.000 0.492 11 E N 6.967 127.100 120.200 -0.112 0.000 2.118 11 E HA -0.164 4.195 4.350 0.015 0.000 0.195 11 E C 0.295 176.838 176.600 -0.094 0.000 0.992 11 E CA 1.124 57.478 56.400 -0.076 0.000 0.804 11 E CB 0.419 30.106 29.700 -0.021 0.000 0.741 11 E HN 0.879 nan 8.360 nan 0.000 0.458 12 N N -1.885 116.741 118.700 -0.123 0.000 3.339 12 N HA 0.185 4.934 4.740 0.015 0.000 0.275 12 N C -0.572 174.801 175.510 -0.228 0.000 1.514 12 N CA -0.459 52.511 53.050 -0.133 0.000 0.879 12 N CB 0.713 39.165 38.487 -0.059 0.000 1.557 12 N HN 0.031 nan 8.380 nan 0.000 0.524 13 G N -1.133 107.547 108.800 -0.201 0.000 2.511 13 G HA2 0.520 4.489 3.960 0.015 0.000 0.316 13 G HA3 0.520 4.489 3.960 0.015 0.000 0.316 13 G C -1.317 173.539 174.900 -0.074 0.000 1.210 13 G CA -0.531 44.400 45.100 -0.281 0.000 0.969 13 G HN 0.420 nan 8.290 nan 0.000 0.492 14 W N 0.838 122.105 121.300 -0.056 0.000 2.299 14 W HA 0.368 5.037 4.660 0.015 0.000 0.319 14 W C 1.024 177.515 176.519 -0.048 0.000 1.008 14 W CA -0.977 56.345 57.345 -0.039 0.000 1.384 14 W CB 0.698 30.148 29.460 -0.017 0.000 1.220 14 W HN 0.688 nan 8.180 nan 0.000 0.402 15 Q N 1.284 121.176 119.800 0.154 0.000 2.368 15 Q HA -0.098 4.251 4.340 0.015 0.000 0.210 15 Q C 1.942 177.983 176.000 0.068 0.000 0.982 15 Q CA 1.429 57.272 55.803 0.068 0.000 0.884 15 Q CB 0.116 28.875 28.738 0.035 0.000 0.933 15 Q HN 0.675 nan 8.270 nan 0.000 0.460 16 G N 0.658 109.514 108.800 0.093 0.000 2.683 16 G HA2 -0.036 3.933 3.960 0.015 0.000 0.213 16 G HA3 -0.036 3.933 3.960 0.015 0.000 0.213 16 G C 0.520 175.464 174.900 0.074 0.000 1.142 16 G CA -0.309 44.820 45.100 0.049 0.000 0.793 16 G HN 0.203 nan 8.290 nan 0.000 0.534 17 L N 2.553 123.868 121.223 0.153 0.000 2.448 17 L HA 0.336 4.685 4.340 0.015 0.000 0.278 17 L C 1.178 178.116 176.870 0.114 0.000 1.201 17 L CA -0.201 54.746 54.840 0.180 0.000 1.036 17 L CB -0.338 41.910 42.059 0.315 0.000 1.325 17 L HN 0.329 nan 8.230 nan 0.000 0.441 18 I N -0.701 119.922 120.570 0.088 0.000 3.976 18 I HA 0.335 4.514 4.170 0.015 0.000 0.337 18 I C 0.072 176.241 176.117 0.086 0.000 1.359 18 I CA 0.107 61.448 61.300 0.069 0.000 1.098 18 I CB 0.038 38.066 38.000 0.047 0.000 1.027 18 I HN 0.468 nan 8.210 nan 0.000 0.394 19 D N 0.516 120.980 120.400 0.108 0.000 2.563 19 D HA 0.397 5.046 4.640 0.015 0.000 0.237 19 D C 0.491 176.874 176.300 0.139 0.000 1.282 19 D CA -0.133 53.933 54.000 0.109 0.000 0.816 19 D CB 0.719 41.572 40.800 0.089 0.000 1.066 19 D HN 0.365 nan 8.370 nan 0.000 0.501 20 G N -0.850 108.059 108.800 0.182 0.000 2.550 20 G HA2 0.319 4.289 3.960 0.015 0.000 0.293 20 G HA3 0.319 4.289 3.960 0.015 0.000 0.293 20 G C -1.177 173.908 174.900 0.308 0.000 1.402 20 G CA -0.804 44.433 45.100 0.228 0.000 0.784 20 G HN -0.028 nan 8.290 nan 0.000 0.482 21 W N -0.687 120.533 121.300 -0.134 0.000 2.735 21 W HA 0.432 5.101 4.660 0.015 0.000 0.264 21 W C 0.097 176.257 176.519 -0.598 0.000 1.233 21 W CA -0.128 56.972 57.345 -0.407 0.000 1.408 21 W CB -0.016 29.085 29.460 -0.598 0.000 1.038 21 W HN 0.363 nan 8.180 nan 0.000 0.603 22 Y N -0.634 119.792 120.300 0.209 0.000 2.536 22 Y HA 0.727 5.287 4.550 0.015 0.000 0.347 22 Y C 0.721 176.675 175.900 0.090 0.000 1.000 22 Y CA -0.922 57.214 58.100 0.060 0.000 1.051 22 Y CB 1.854 40.317 38.460 0.005 0.000 1.259 22 Y HN -0.209 nan 8.280 nan 0.000 0.468 23 G N 0.443 109.382 108.800 0.231 0.000 2.550 23 G HA2 0.566 4.535 3.960 0.015 0.000 0.293 23 G HA3 0.566 4.535 3.960 0.015 0.000 0.293 23 G C -2.313 172.727 174.900 0.233 0.000 1.402 23 G CA -0.934 44.328 45.100 0.270 0.000 0.784 23 G HN 0.285 nan 8.290 nan 0.000 0.482 24 F N 0.315 120.495 119.950 0.383 0.000 2.421 24 F HA 0.739 5.275 4.527 0.015 0.000 0.337 24 F C 0.758 176.700 175.800 0.236 0.000 1.105 24 F CA -0.681 57.520 58.000 0.336 0.000 1.049 24 F CB 2.082 41.207 39.000 0.209 0.000 1.139 24 F HN 0.256 nan 8.300 nan 0.000 0.479 25 R N 3.757 124.471 120.500 0.358 0.000 2.476 25 R HA 0.307 4.657 4.340 0.015 0.000 0.305 25 R C -1.243 175.151 176.300 0.157 0.000 0.965 25 R CA -0.572 55.556 56.100 0.047 0.000 0.867 25 R CB 0.905 30.971 30.300 -0.390 0.000 1.176 25 R HN 0.920 nan 8.270 nan 0.000 0.447 26 H N 2.146 121.238 119.070 0.037 0.000 2.731 26 H HA 0.429 4.995 4.556 0.015 0.000 0.368 26 H C -1.382 173.943 175.328 -0.006 0.000 1.168 26 H CA -0.870 55.201 56.048 0.038 0.000 1.181 26 H CB 1.994 31.773 29.762 0.028 0.000 1.743 26 H HN 0.516 nan 8.280 nan 0.000 0.547 27 Q N 1.897 121.681 119.800 -0.026 0.000 2.310 27 Q HA 0.275 4.624 4.340 0.015 0.000 0.270 27 Q C -0.816 175.212 176.000 0.047 0.000 1.025 27 Q CA -0.907 54.846 55.803 -0.082 0.000 0.772 27 Q CB 2.159 30.859 28.738 -0.063 0.000 1.253 27 Q HN 0.836 nan 8.270 nan 0.000 0.450 28 N N 0.026 118.767 118.700 0.068 0.000 3.316 28 N HA 0.375 5.124 4.740 0.015 0.000 0.300 28 N C -0.052 175.478 175.510 0.033 0.000 1.567 28 N CA -0.358 52.732 53.050 0.066 0.000 0.821 28 N CB 0.121 38.675 38.487 0.113 0.000 1.748 28 N HN 0.362 nan 8.380 nan 0.000 0.603 29 A N -0.574 122.262 122.820 0.027 0.000 2.125 29 A HA -0.094 4.235 4.320 0.015 0.000 0.219 29 A C 1.253 178.850 177.584 0.020 0.000 1.156 29 A CA 1.360 53.408 52.037 0.017 0.000 0.671 29 A CB -0.735 18.277 19.000 0.020 0.000 0.794 29 A HN 0.730 nan 8.150 nan 0.000 0.459 30 E N -1.675 118.546 120.200 0.036 0.000 2.472 30 E HA 0.373 4.732 4.350 0.015 0.000 0.196 30 E C 0.995 177.609 176.600 0.024 0.000 1.033 30 E CA 0.234 56.654 56.400 0.034 0.000 0.886 30 E CB 0.311 30.040 29.700 0.048 0.000 0.944 30 E HN 0.634 nan 8.360 nan 0.000 0.492 31 G N 0.414 109.221 108.800 0.012 0.000 2.225 31 G HA2 -0.110 3.859 3.960 0.015 0.000 0.203 31 G HA3 -0.110 3.859 3.960 0.015 0.000 0.203 31 G C -0.723 174.110 174.900 -0.112 0.000 1.335 31 G CA -0.275 44.805 45.100 -0.033 0.000 1.183 31 G HN 0.047 nan 8.290 nan 0.000 0.488 32 T N -1.258 113.180 114.554 -0.192 0.000 2.883 32 T HA 0.863 5.222 4.350 0.015 0.000 0.296 32 T C -0.208 174.238 174.700 -0.423 0.000 1.117 32 T CA 0.901 62.731 62.100 -0.450 0.000 1.006 32 T CB 1.520 70.206 68.868 -0.303 0.000 1.191 32 T HN 2.358 nan 8.240 nan 0.000 0.508 33 G N 0.970 109.406 108.800 -0.606 0.000 2.667 33 G HA2 0.545 4.514 3.960 0.015 0.000 0.294 33 G HA3 0.545 4.514 3.960 0.015 0.000 0.294 33 G C -1.322 173.556 174.900 -0.035 0.000 1.467 33 G CA -0.496 44.531 45.100 -0.121 0.000 0.852 33 G HN 0.770 nan 8.290 nan 0.000 0.521 34 T N 0.099 114.644 114.554 -0.014 0.000 2.856 34 T HA 0.830 5.189 4.350 0.015 0.000 0.283 34 T C -0.109 174.655 174.700 0.107 0.000 1.008 34 T CA 0.092 62.193 62.100 0.001 0.000 0.997 34 T CB 1.688 70.461 68.868 -0.157 0.000 0.992 34 T HN 1.458 nan 8.240 nan 0.000 0.454 35 A N 1.599 124.542 122.820 0.206 0.000 2.515 35 A HA 0.889 5.218 4.320 0.015 0.000 0.298 35 A C -0.438 177.342 177.584 0.327 0.000 1.059 35 A CA -0.887 51.284 52.037 0.223 0.000 0.698 35 A CB 1.221 20.330 19.000 0.181 0.000 1.289 35 A HN 1.061 nan 8.150 nan 0.000 0.404 36 A N 0.714 123.693 122.820 0.265 0.000 2.371 36 A HA 0.555 4.884 4.320 0.015 0.000 0.257 36 A C -0.264 177.518 177.584 0.330 0.000 1.089 36 A CA -0.002 52.204 52.037 0.282 0.000 0.794 36 A CB 0.155 19.280 19.000 0.208 0.000 1.029 36 A HN 0.839 nan 8.150 nan 0.000 0.488 37 D N 1.318 121.912 120.400 0.323 0.000 2.317 37 D HA 0.330 4.979 4.640 0.015 0.000 0.234 37 D C 0.733 177.161 176.300 0.214 0.000 1.112 37 D CA -0.471 53.723 54.000 0.323 0.000 0.840 37 D CB 0.874 41.814 40.800 0.234 0.000 1.078 37 D HN 0.270 nan 8.370 nan 0.000 0.486 38 L N 4.864 126.187 121.223 0.167 0.000 2.044 38 L HA 0.043 4.392 4.340 0.015 0.000 0.205 38 L C 1.942 178.853 176.870 0.069 0.000 1.075 38 L CA 1.633 56.532 54.840 0.099 0.000 0.747 38 L CB -0.291 41.812 42.059 0.073 0.000 0.903 38 L HN 0.414 nan 8.230 nan 0.000 0.435 39 K N -0.517 119.926 120.400 0.073 0.000 2.020 39 K HA -0.198 4.131 4.320 0.015 0.000 0.212 39 K C 2.208 178.824 176.600 0.026 0.000 1.050 39 K CA 2.055 58.365 56.287 0.039 0.000 0.929 39 K CB -0.371 32.153 32.500 0.041 0.000 0.714 39 K HN 0.595 nan 8.250 nan 0.000 0.443 40 S N 0.010 115.736 115.700 0.044 0.000 2.383 40 S HA -0.122 4.358 4.470 0.015 0.000 0.227 40 S C 2.086 176.796 174.600 0.182 0.000 1.026 40 S CA 1.643 59.847 58.200 0.007 0.000 0.981 40 S CB -0.609 62.503 63.200 -0.147 0.000 0.818 40 S HN 0.165 nan 8.310 nan 0.000 0.472 41 T N 1.828 116.526 114.554 0.239 0.000 2.708 41 T HA -0.107 4.252 4.350 0.015 0.000 0.266 41 T C 1.976 176.563 174.700 -0.188 0.000 1.037 41 T CA 1.799 63.949 62.100 0.083 0.000 1.146 41 T CB -0.489 68.391 68.868 0.019 0.000 0.865 41 T HN 0.480 nan 8.240 nan 0.000 0.435 42 Q N 1.028 120.761 119.800 -0.111 0.000 2.119 42 Q HA 0.100 4.450 4.340 0.015 0.000 0.201 42 Q C 2.271 178.192 176.000 -0.131 0.000 0.972 42 Q CA 1.606 57.322 55.803 -0.145 0.000 0.847 42 Q CB -0.633 28.061 28.738 -0.074 0.000 0.903 42 Q HN 0.501 nan 8.270 nan 0.000 0.433 43 A N 0.271 123.047 122.820 -0.073 0.000 1.877 43 A HA -0.075 4.254 4.320 0.015 0.000 0.216 43 A C 2.277 179.820 177.584 -0.068 0.000 1.186 43 A CA 1.910 53.913 52.037 -0.057 0.000 0.620 43 A CB -1.250 17.725 19.000 -0.041 0.000 0.822 43 A HN 0.505 nan 8.150 nan 0.000 0.443 44 A N 0.083 122.870 122.820 -0.056 0.000 1.851 44 A HA -0.126 4.204 4.320 0.015 0.000 0.216 44 A C 2.147 179.586 177.584 -0.243 0.000 1.195 44 A CA 1.624 53.631 52.037 -0.049 0.000 0.622 44 A CB -0.743 18.355 19.000 0.162 0.000 0.831 44 A HN 0.488 nan 8.150 nan 0.000 0.444 45 I N -0.117 120.125 120.570 -0.547 0.000 2.151 45 I HA -0.294 3.886 4.170 0.015 0.000 0.243 45 I C 2.012 177.998 176.117 -0.219 0.000 1.080 45 I CA 1.707 62.684 61.300 -0.538 0.000 1.339 45 I CB -0.592 37.035 38.000 -0.621 0.000 1.039 45 I HN 0.292 nan 8.210 nan 0.000 0.409 46 D N 0.571 120.874 120.400 -0.161 0.000 2.104 46 D HA -0.213 4.436 4.640 0.015 0.000 0.194 46 D C 2.289 178.565 176.300 -0.039 0.000 0.994 46 D CA 1.348 55.300 54.000 -0.080 0.000 0.830 46 D CB -0.302 40.461 40.800 -0.061 0.000 0.959 46 D HN 0.451 nan 8.370 nan 0.000 0.452 47 Q N -0.306 119.476 119.800 -0.029 0.000 2.119 47 Q HA -0.077 4.272 4.340 0.015 0.000 0.201 47 Q C 2.202 178.225 176.000 0.038 0.000 0.972 47 Q CA 0.590 56.404 55.803 0.017 0.000 0.847 47 Q CB 0.161 28.916 28.738 0.028 0.000 0.903 47 Q HN 0.315 nan 8.270 nan 0.000 0.433 48 I N 1.212 121.799 120.570 0.029 0.000 2.252 48 I HA -0.200 3.979 4.170 0.015 0.000 0.245 48 I C 1.697 177.842 176.117 0.047 0.000 1.102 48 I CA 1.056 62.394 61.300 0.065 0.000 1.385 48 I CB -1.086 36.982 38.000 0.113 0.000 1.064 48 I HN 0.228 nan 8.210 nan 0.000 0.414 49 N N 1.397 120.105 118.700 0.014 0.000 2.142 49 N HA -0.089 4.661 4.740 0.015 0.000 0.186 49 N C 2.041 177.561 175.510 0.017 0.000 1.023 49 N CA 1.484 54.541 53.050 0.012 0.000 0.852 49 N CB -0.680 37.800 38.487 -0.011 0.000 0.998 49 N HN 0.377 nan 8.380 nan 0.000 0.424 50 G N 1.836 110.645 108.800 0.015 0.000 2.513 50 G HA2 -0.330 3.640 3.960 0.015 0.000 0.219 50 G HA3 -0.330 3.640 3.960 0.015 0.000 0.219 50 G C 1.447 176.366 174.900 0.032 0.000 1.160 50 G CA 1.609 46.722 45.100 0.022 0.000 0.767 50 G HN 0.541 nan 8.290 nan 0.000 0.571 51 K N -0.511 119.917 120.400 0.047 0.000 2.365 51 K HA 0.236 4.565 4.320 0.015 0.000 0.197 51 K C 2.186 178.812 176.600 0.042 0.000 1.042 51 K CA 0.365 56.683 56.287 0.052 0.000 0.987 51 K CB -0.142 32.407 32.500 0.082 0.000 0.779 51 K HN 0.208 nan 8.250 nan 0.000 0.484 52 L N 2.281 123.528 121.223 0.039 0.000 2.072 52 L HA -0.028 4.322 4.340 0.015 0.000 0.205 52 L C 1.511 178.395 176.870 0.023 0.000 1.079 52 L CA 1.518 56.377 54.840 0.032 0.000 0.752 52 L CB -0.786 41.293 42.059 0.034 0.000 0.906 52 L HN 0.261 nan 8.230 nan 0.000 0.436 53 N N -0.422 118.290 118.700 0.020 0.000 2.166 53 N HA -0.200 4.549 4.740 0.015 0.000 0.186 53 N C 1.983 177.501 175.510 0.014 0.000 1.019 53 N CA 0.878 53.937 53.050 0.014 0.000 0.856 53 N CB -0.248 38.246 38.487 0.012 0.000 0.993 53 N HN 0.187 nan 8.380 nan 0.000 0.426 54 R N 0.735 121.246 120.500 0.018 0.000 2.115 54 R HA 0.128 4.477 4.340 0.015 0.000 0.230 54 R C 1.967 178.278 176.300 0.018 0.000 1.111 54 R CA 0.700 56.811 56.100 0.018 0.000 0.976 54 R CB -0.177 30.136 30.300 0.022 0.000 0.870 54 R HN 0.210 nan 8.270 nan 0.000 0.445 55 L N 0.070 121.304 121.223 0.019 0.000 2.341 55 L HA 0.019 4.368 4.340 0.015 0.000 0.214 55 L C 1.786 178.660 176.870 0.007 0.000 1.115 55 L CA 0.339 55.189 54.840 0.017 0.000 0.820 55 L CB -0.264 41.807 42.059 0.019 0.000 0.944 55 L HN 0.273 nan 8.230 nan 0.000 0.452 56 I N -2.033 118.540 120.570 0.004 0.000 2.480 56 I HA -0.022 4.157 4.170 0.015 0.000 0.251 56 I C 0.751 176.862 176.117 -0.009 0.000 1.124 56 I CA 0.105 61.402 61.300 -0.004 0.000 1.444 56 I CB -0.706 37.293 38.000 -0.002 0.000 1.098 56 I HN 0.009 nan 8.210 nan 0.000 0.428 57 E N 4.368 124.567 120.200 -0.003 0.000 3.434 57 E HA -0.146 4.213 4.350 0.015 0.000 0.248 57 E C -0.451 176.141 176.600 -0.014 0.000 0.895 57 E CA 0.602 57.000 56.400 -0.004 0.000 0.953 57 E CB -0.321 29.381 29.700 0.003 0.000 0.893 57 E HN 0.486 nan 8.360 nan 0.000 0.570 58 K N 3.080 123.469 120.400 -0.018 0.000 2.278 58 K HA 0.033 4.362 4.320 0.015 0.000 0.289 58 K C 0.614 177.195 176.600 -0.032 0.000 1.080 58 K CA 0.054 56.322 56.287 -0.032 0.000 0.934 58 K CB 0.928 33.410 32.500 -0.030 0.000 1.093 58 K HN 0.361 nan 8.250 nan 0.000 0.459 59 T N 1.310 115.837 114.554 -0.045 0.000 3.043 59 T HA 0.020 4.379 4.350 0.015 0.000 0.272 59 T C -0.273 174.390 174.700 -0.061 0.000 0.990 59 T CA -0.261 61.817 62.100 -0.036 0.000 0.897 59 T CB -0.032 68.827 68.868 -0.016 0.000 1.111 59 T HN 0.397 nan 8.240 nan 0.000 0.529 60 N N 2.431 121.070 118.700 -0.102 0.000 2.589 60 N HA 0.276 5.025 4.740 0.015 0.000 0.232 60 N C -1.065 174.356 175.510 -0.148 0.000 1.015 60 N CA -0.254 52.710 53.050 -0.143 0.000 0.931 60 N CB 0.769 39.125 38.487 -0.218 0.000 1.150 60 N HN 0.316 nan 8.380 nan 0.000 0.512 61 E N 2.928 123.044 120.200 -0.140 0.000 2.325 61 E HA 0.269 4.628 4.350 0.015 0.000 0.248 61 E C -1.198 175.225 176.600 -0.295 0.000 0.912 61 E CA -0.774 55.498 56.400 -0.213 0.000 0.782 61 E CB 0.419 30.045 29.700 -0.122 0.000 1.264 61 E HN 0.216 nan 8.360 nan 0.000 0.417 62 K N 3.316 123.449 120.400 -0.444 0.000 2.378 62 K HA 0.329 4.658 4.320 0.015 0.000 0.252 62 K C -0.893 175.364 176.600 -0.573 0.000 0.931 62 K CA -0.547 55.524 56.287 -0.360 0.000 0.794 62 K CB 1.398 33.782 32.500 -0.193 0.000 1.181 62 K HN 0.458 nan 8.250 nan 0.000 0.425 63 Y N 0.061 120.372 120.300 0.018 0.000 2.756 63 Y HA 0.136 4.694 4.550 0.013 0.000 0.131 63 Y C 0.632 176.572 175.900 0.067 0.000 0.878 63 Y CA -0.205 57.919 58.100 0.040 0.000 1.735 63 Y CB -0.339 38.150 38.460 0.049 0.000 1.144 63 Y HN 0.554 nan 8.280 nan 0.000 0.356 64 H N 1.531 120.714 119.070 0.189 0.000 2.929 64 H HA 0.130 4.694 4.556 0.013 0.000 0.317 64 H C -0.229 175.137 175.328 0.062 0.000 1.031 64 H CA 0.576 56.681 56.048 0.094 0.000 1.466 64 H CB 0.591 30.397 29.762 0.073 0.000 1.482 64 H HN 0.404 nan 8.280 nan 0.000 0.561 65 Q N 3.408 122.999 119.800 -0.348 0.000 2.282 65 Q HA 0.423 4.772 4.340 0.015 0.000 0.193 65 Q C -0.497 175.340 176.000 -0.272 0.000 0.742 65 Q CA -0.214 55.463 55.803 -0.210 0.000 0.560 65 Q CB 0.978 29.643 28.738 -0.121 0.000 2.766 65 Q HN 0.706 nan 8.270 nan 0.000 0.318 66 I N -1.954 118.498 120.570 -0.198 0.000 3.004 66 I HA 0.465 4.644 4.170 0.015 0.000 0.305 66 I C -1.010 175.038 176.117 -0.114 0.000 1.312 66 I CA -1.272 59.951 61.300 -0.128 0.000 0.992 66 I CB 2.110 40.103 38.000 -0.011 0.000 1.282 66 I HN 0.035 nan 8.210 nan 0.000 0.449 67 E N 2.778 122.922 120.200 -0.093 0.000 2.415 67 E HA 0.164 4.523 4.350 0.015 0.000 0.262 67 E C -0.410 176.056 176.600 -0.223 0.000 1.038 67 E CA 0.108 56.378 56.400 -0.216 0.000 0.921 67 E CB 0.920 30.414 29.700 -0.343 0.000 0.950 67 E HN 0.599 nan 8.360 nan 0.000 0.438 68 K N 1.035 121.244 120.400 -0.318 0.000 2.477 68 K HA 0.209 4.538 4.320 0.015 0.000 0.208 68 K C -0.040 176.422 176.600 -0.229 0.000 1.117 68 K CA -0.004 56.191 56.287 -0.155 0.000 1.039 68 K CB 1.167 33.629 32.500 -0.063 0.000 0.937 68 K HN 0.358 nan 8.250 nan 0.000 0.570 69 E N 0.245 120.087 120.200 -0.596 0.000 2.331 69 E HA 0.483 4.843 4.350 0.015 0.000 0.275 69 E C -1.651 174.508 176.600 -0.736 0.000 0.895 69 E CA -0.663 55.498 56.400 -0.399 0.000 0.753 69 E CB 1.626 31.210 29.700 -0.193 0.000 1.216 69 E HN -0.133 nan 8.360 nan 0.000 0.434 70 F N 0.878 120.835 119.950 0.011 0.000 2.578 70 F HA 0.323 4.859 4.527 0.015 0.000 0.311 70 F C 0.926 176.733 175.800 0.011 0.000 1.094 70 F CA -0.567 57.441 58.000 0.012 0.000 0.923 70 F CB 2.048 41.056 39.000 0.014 0.000 1.230 70 F HN 0.492 nan 8.300 nan 0.000 0.450 71 E N 0.249 120.558 120.200 0.182 0.000 2.460 71 E HA 0.062 4.421 4.350 0.015 0.000 0.200 71 E C -0.296 176.362 176.600 0.097 0.000 1.011 71 E CA 0.203 56.666 56.400 0.104 0.000 0.912 71 E CB 0.758 30.496 29.700 0.064 0.000 0.953 71 E HN 0.496 nan 8.360 nan 0.000 0.494 72 Q N -0.034 119.839 119.800 0.121 0.000 2.391 72 Q HA 0.181 4.530 4.340 0.015 0.000 0.279 72 Q C -1.355 174.674 176.000 0.050 0.000 1.028 72 Q CA -0.732 55.115 55.803 0.072 0.000 0.836 72 Q CB 1.902 30.674 28.738 0.057 0.000 1.414 72 Q HN 0.013 nan 8.270 nan 0.000 0.397 73 V N 1.061 120.986 119.914 0.018 0.000 2.529 73 V HA 0.276 4.405 4.120 0.015 0.000 0.292 73 V C 0.077 176.153 176.094 -0.029 0.000 1.028 73 V CA 0.546 62.835 62.300 -0.018 0.000 1.074 73 V CB 1.069 32.883 31.823 -0.016 0.000 0.958 73 V HN 1.016 nan 8.190 nan 0.000 0.481 74 E N 3.223 123.383 120.200 -0.066 0.000 2.485 74 E HA 0.397 4.756 4.350 0.015 0.000 0.213 74 E C 1.277 177.839 176.600 -0.064 0.000 0.923 74 E CA 0.485 56.850 56.400 -0.059 0.000 1.054 74 E CB 1.080 30.733 29.700 -0.078 0.000 1.077 74 E HN 1.252 nan 8.360 nan 0.000 0.509 75 G N 1.881 110.632 108.800 -0.082 0.000 2.554 75 G HA2 -0.425 3.544 3.960 0.015 0.000 0.253 75 G HA3 -0.425 3.544 3.960 0.015 0.000 0.253 75 G C 0.696 175.546 174.900 -0.084 0.000 1.172 75 G CA 0.319 45.375 45.100 -0.072 0.000 0.950 75 G HN 0.243 nan 8.290 nan 0.000 0.557 76 R N 0.055 120.516 120.500 -0.065 0.000 2.097 76 R HA -0.111 4.238 4.340 0.015 0.000 0.236 76 R C 2.810 179.070 176.300 -0.067 0.000 1.135 76 R CA 2.565 58.627 56.100 -0.062 0.000 0.934 76 R CB -0.467 29.806 30.300 -0.045 0.000 0.846 76 R HN 0.523 nan 8.270 nan 0.000 0.431 77 I N 1.127 121.661 120.570 -0.060 0.000 2.179 77 I HA -0.261 3.918 4.170 0.015 0.000 0.242 77 I C 2.566 178.628 176.117 -0.092 0.000 1.088 77 I CA 1.457 62.727 61.300 -0.049 0.000 1.357 77 I CB -1.502 36.484 38.000 -0.024 0.000 1.051 77 I HN 0.455 nan 8.210 nan 0.000 0.409 78 Q N 0.714 120.405 119.800 -0.181 0.000 2.084 78 Q HA -0.232 4.118 4.340 0.015 0.000 0.202 78 Q C 1.790 177.631 176.000 -0.266 0.000 0.978 78 Q CA 1.822 57.396 55.803 -0.382 0.000 0.844 78 Q CB 0.080 28.482 28.738 -0.560 0.000 0.898 78 Q HN 0.432 nan 8.270 nan 0.000 0.426 79 D N 0.470 120.772 120.400 -0.163 0.000 2.133 79 D HA -0.200 4.449 4.640 0.015 0.000 0.195 79 D C 1.879 178.167 176.300 -0.020 0.000 0.997 79 D CA 0.894 54.840 54.000 -0.089 0.000 0.840 79 D CB -0.225 40.524 40.800 -0.086 0.000 0.947 79 D HN 0.230 nan 8.370 nan 0.000 0.452 80 L N 1.295 122.504 121.223 -0.023 0.000 2.027 80 L HA -0.144 4.206 4.340 0.015 0.000 0.206 80 L C 2.039 178.964 176.870 0.092 0.000 1.074 80 L CA 1.740 56.606 54.840 0.043 0.000 0.745 80 L CB -0.595 41.475 42.059 0.019 0.000 0.898 80 L HN -0.045 nan 8.230 nan 0.000 0.433 81 E N -0.688 119.544 120.200 0.054 0.000 2.085 81 E HA -0.258 4.101 4.350 0.015 0.000 0.194 81 E C 2.185 178.868 176.600 0.139 0.000 0.994 81 E CA 1.541 58.008 56.400 0.111 0.000 0.801 81 E CB -0.108 29.697 29.700 0.175 0.000 0.743 81 E HN 0.441 nan 8.360 nan 0.000 0.453 82 K N -0.132 120.327 120.400 0.098 0.000 2.025 82 K HA -0.169 4.160 4.320 0.015 0.000 0.207 82 K C 2.109 178.789 176.600 0.133 0.000 1.049 82 K CA 1.191 57.554 56.287 0.126 0.000 0.933 82 K CB -0.243 32.299 32.500 0.069 0.000 0.714 82 K HN 0.114 nan 8.250 nan 0.000 0.438 83 Y N 1.339 121.646 120.300 0.012 0.000 2.165 83 Y HA -0.267 4.289 4.550 0.009 0.000 0.286 83 Y C 1.962 177.875 175.900 0.021 0.000 1.155 83 Y CA 1.150 59.256 58.100 0.010 0.000 1.164 83 Y CB -0.238 38.219 38.460 -0.004 0.000 0.978 83 Y HN -0.222 nan 8.280 nan 0.000 0.513 84 V N 0.208 120.189 119.914 0.111 0.000 2.287 84 V HA -0.289 3.840 4.120 0.015 0.000 0.248 84 V C 2.308 178.395 176.094 -0.011 0.000 1.053 84 V CA 2.272 64.592 62.300 0.034 0.000 1.027 84 V CB -0.663 31.207 31.823 0.079 0.000 0.646 84 V HN 0.342 nan 8.190 nan 0.000 0.447 85 E N 0.502 120.719 120.200 0.029 0.000 2.072 85 E HA -0.232 4.127 4.350 0.015 0.000 0.191 85 E C 1.819 178.420 176.600 0.002 0.000 0.985 85 E CA 1.656 58.076 56.400 0.033 0.000 0.801 85 E CB -0.401 29.337 29.700 0.063 0.000 0.750 85 E HN 0.643 nan 8.360 nan 0.000 0.452 86 D N -1.348 119.031 120.400 -0.035 0.000 2.144 86 D HA -0.099 4.550 4.640 0.015 0.000 0.200 86 D C 1.619 177.841 176.300 -0.131 0.000 0.978 86 D CA 1.663 55.624 54.000 -0.065 0.000 0.833 86 D CB -0.155 40.605 40.800 -0.066 0.000 0.961 86 D HN 0.180 nan 8.370 nan 0.000 0.470 87 T N -0.146 114.262 114.554 -0.243 0.000 2.708 87 T HA -0.176 4.183 4.350 0.015 0.000 0.266 87 T C 1.809 176.442 174.700 -0.112 0.000 1.037 87 T CA 1.400 63.347 62.100 -0.255 0.000 1.146 87 T CB -0.263 68.394 68.868 -0.351 0.000 0.865 87 T HN 0.198 nan 8.240 nan 0.000 0.435 88 K N 0.746 121.122 120.400 -0.040 0.000 2.057 88 K HA -0.051 4.278 4.320 0.015 0.000 0.207 88 K C 2.275 178.964 176.600 0.147 0.000 1.049 88 K CA 1.303 57.627 56.287 0.063 0.000 0.931 88 K CB -0.332 32.250 32.500 0.136 0.000 0.714 88 K HN 0.312 nan 8.250 nan 0.000 0.440 89 I N 1.504 122.138 120.570 0.108 0.000 2.226 89 I HA -0.265 3.914 4.170 0.015 0.000 0.245 89 I C 1.770 177.955 176.117 0.113 0.000 1.100 89 I CA 1.215 62.595 61.300 0.133 0.000 1.374 89 I CB -0.285 37.760 38.000 0.074 0.000 1.057 89 I HN 0.200 nan 8.210 nan 0.000 0.413 90 D N 0.791 121.215 120.400 0.040 0.000 2.117 90 D HA -0.137 4.512 4.640 0.015 0.000 0.197 90 D C 2.311 178.637 176.300 0.042 0.000 0.987 90 D CA 1.291 55.308 54.000 0.028 0.000 0.829 90 D CB -0.213 40.569 40.800 -0.031 0.000 0.961 90 D HN 0.279 nan 8.370 nan 0.000 0.460 91 L N -1.178 120.029 121.223 -0.025 0.000 2.109 91 L HA -0.083 4.266 4.340 0.015 0.000 0.207 91 L C 2.293 179.109 176.870 -0.089 0.000 1.086 91 L CA 0.805 55.579 54.840 -0.110 0.000 0.760 91 L CB -0.251 41.651 42.059 -0.261 0.000 0.910 91 L HN 0.128 nan 8.230 nan 0.000 0.437 92 W N -0.493 120.835 121.300 0.046 0.000 2.418 92 W HA -0.126 4.541 4.660 0.011 0.000 0.292 92 W C 2.797 179.339 176.519 0.038 0.000 1.213 92 W CA 0.831 58.198 57.345 0.037 0.000 1.283 92 W CB -0.143 29.323 29.460 0.010 0.000 1.119 92 W HN -0.015 nan 8.180 nan 0.000 0.542 93 S N -0.532 115.323 115.700 0.258 0.000 2.368 93 S HA -0.276 4.203 4.470 0.015 0.000 0.225 93 S C 1.418 176.096 174.600 0.130 0.000 1.030 93 S CA 1.486 59.782 58.200 0.160 0.000 0.999 93 S CB -0.856 62.416 63.200 0.119 0.000 0.844 93 S HN 0.403 nan 8.310 nan 0.000 0.459 94 Y N 3.297 123.615 120.300 0.031 0.000 2.114 94 Y HA -0.177 4.382 4.550 0.016 0.000 0.284 94 Y C 2.006 177.910 175.900 0.005 0.000 1.143 94 Y CA 1.666 59.766 58.100 -0.001 0.000 1.135 94 Y CB -0.599 37.838 38.460 -0.039 0.000 0.980 94 Y HN 0.142 nan 8.280 nan 0.000 0.499 95 N N 0.724 119.452 118.700 0.045 0.000 2.094 95 N HA -0.230 4.519 4.740 0.015 0.000 0.191 95 N C 1.951 177.438 175.510 -0.040 0.000 1.023 95 N CA 1.711 54.747 53.050 -0.023 0.000 0.857 95 N CB -0.882 37.635 38.487 0.051 0.000 1.013 95 N HN 0.571 nan 8.380 nan 0.000 0.426 96 A N 0.697 123.544 122.820 0.046 0.000 1.873 96 A HA -0.134 4.195 4.320 0.015 0.000 0.215 96 A C 2.237 179.792 177.584 -0.048 0.000 1.186 96 A CA 1.664 53.722 52.037 0.034 0.000 0.616 96 A CB -0.605 18.438 19.000 0.073 0.000 0.823 96 A HN 0.292 nan 8.150 nan 0.000 0.442 97 E N -0.358 119.783 120.200 -0.099 0.000 2.077 97 E HA -0.179 4.180 4.350 0.015 0.000 0.193 97 E C 1.785 178.278 176.600 -0.177 0.000 0.989 97 E CA 1.401 57.727 56.400 -0.124 0.000 0.800 97 E CB -0.311 29.312 29.700 -0.128 0.000 0.746 97 E HN 0.451 nan 8.360 nan 0.000 0.452 98 L N -0.138 120.895 121.223 -0.317 0.000 2.156 98 L HA 0.024 4.373 4.340 0.015 0.000 0.208 98 L C 2.042 178.827 176.870 -0.142 0.000 1.095 98 L CA 1.201 55.869 54.840 -0.286 0.000 0.770 98 L CB -0.526 41.249 42.059 -0.473 0.000 0.914 98 L HN 0.313 nan 8.230 nan 0.000 0.439 99 L N -1.304 119.855 121.223 -0.107 0.000 2.017 99 L HA -0.120 4.229 4.340 0.015 0.000 0.208 99 L C 2.341 179.196 176.870 -0.024 0.000 1.073 99 L CA 1.812 56.626 54.840 -0.042 0.000 0.745 99 L CB -0.692 41.363 42.059 -0.007 0.000 0.894 99 L HN 0.093 nan 8.230 nan 0.000 0.432 100 V N -0.058 119.839 119.914 -0.028 0.000 2.270 100 V HA -0.251 3.878 4.120 0.015 0.000 0.245 100 V C 2.788 178.876 176.094 -0.010 0.000 1.043 100 V CA 1.601 63.894 62.300 -0.012 0.000 1.014 100 V CB -1.129 30.686 31.823 -0.014 0.000 0.645 100 V HN 0.605 nan 8.190 nan 0.000 0.447 101 A N -0.554 122.249 122.820 -0.027 0.000 1.892 101 A HA -0.258 4.071 4.320 0.015 0.000 0.218 101 A C 2.196 179.778 177.584 -0.002 0.000 1.188 101 A CA 2.364 54.389 52.037 -0.019 0.000 0.631 101 A CB -0.652 18.326 19.000 -0.037 0.000 0.822 101 A HN 0.491 nan 8.150 nan 0.000 0.447 102 L N -1.109 120.109 121.223 -0.009 0.000 2.376 102 L HA -0.015 4.334 4.340 0.015 0.000 0.219 102 L C 1.740 178.636 176.870 0.043 0.000 1.133 102 L CA 0.969 55.815 54.840 0.011 0.000 0.816 102 L CB -0.046 42.005 42.059 -0.012 0.000 0.933 102 L HN 0.271 nan 8.230 nan 0.000 0.449 103 E N -0.626 119.597 120.200 0.037 0.000 2.479 103 E HA 0.020 4.380 4.350 0.015 0.000 0.193 103 E C 0.878 177.526 176.600 0.080 0.000 1.049 103 E CA 0.127 56.567 56.400 0.066 0.000 0.870 103 E CB 0.240 29.966 29.700 0.043 0.000 0.944 103 E HN 0.532 nan 8.360 nan 0.000 0.492 104 N N 0.090 118.825 118.700 0.057 0.000 2.510 104 N HA -0.059 4.691 4.740 0.015 0.000 0.186 104 N C 1.697 177.238 175.510 0.050 0.000 1.051 104 N CA 0.313 53.390 53.050 0.044 0.000 0.877 104 N CB -0.111 38.388 38.487 0.019 0.000 1.183 104 N HN 0.018 nan 8.380 nan 0.000 0.443 105 Q N 0.630 120.465 119.800 0.058 0.000 2.061 105 Q HA -0.151 4.198 4.340 0.015 0.000 0.204 105 Q C 2.022 178.079 176.000 0.095 0.000 0.984 105 Q CA 1.609 57.449 55.803 0.061 0.000 0.846 105 Q CB -0.346 28.426 28.738 0.056 0.000 0.902 105 Q HN 0.523 nan 8.270 nan 0.000 0.421 106 H N -1.381 117.707 119.070 0.030 0.000 2.357 106 H HA -0.081 4.484 4.556 0.016 0.000 0.301 106 H C 1.533 176.895 175.328 0.057 0.000 1.082 106 H CA 1.750 57.825 56.048 0.045 0.000 1.342 106 H CB 0.244 30.029 29.762 0.038 0.000 1.389 106 H HN 0.317 nan 8.280 nan 0.000 0.511 107 T N 1.214 115.767 114.554 -0.001 0.000 2.746 107 T HA -0.094 4.266 4.350 0.015 0.000 0.267 107 T C 2.251 176.930 174.700 -0.034 0.000 1.039 107 T CA 1.393 63.471 62.100 -0.037 0.000 1.142 107 T CB -0.180 68.718 68.868 0.049 0.000 0.866 107 T HN 0.289 nan 8.240 nan 0.000 0.444 108 I N 1.030 121.595 120.570 -0.008 0.000 2.394 108 I HA -0.139 4.040 4.170 0.015 0.000 0.251 108 I C 2.181 178.301 176.117 0.005 0.000 1.136 108 I CA 1.017 62.314 61.300 -0.004 0.000 1.425 108 I CB -0.266 37.731 38.000 -0.005 0.000 1.079 108 I HN 0.121 nan 8.210 nan 0.000 0.425 109 D N 0.299 120.699 120.400 0.001 0.000 2.183 109 D HA -0.094 4.555 4.640 0.015 0.000 0.203 109 D C 2.386 178.701 176.300 0.025 0.000 0.969 109 D CA 0.961 54.995 54.000 0.057 0.000 0.842 109 D CB -0.020 40.828 40.800 0.080 0.000 0.957 109 D HN 0.112 nan 8.370 nan 0.000 0.484 110 V N 1.333 121.178 119.914 -0.114 0.000 2.358 110 V HA -0.224 3.905 4.120 0.015 0.000 0.246 110 V C 2.707 178.783 176.094 -0.030 0.000 1.047 110 V CA 2.211 64.434 62.300 -0.129 0.000 1.035 110 V CB -0.760 30.928 31.823 -0.226 0.000 0.658 110 V HN 0.375 nan 8.190 nan 0.000 0.452 111 T N -2.219 112.359 114.554 0.040 0.000 2.857 111 T HA -0.211 4.148 4.350 0.015 0.000 0.266 111 T C 1.687 176.450 174.700 0.104 0.000 1.048 111 T CA 1.503 63.697 62.100 0.157 0.000 1.139 111 T CB -0.425 68.532 68.868 0.148 0.000 0.874 111 T HN 0.420 nan 8.240 nan 0.000 0.455 112 D N 1.478 121.899 120.400 0.035 0.000 2.097 112 D HA -0.118 4.531 4.640 0.015 0.000 0.195 112 D C 2.413 178.645 176.300 -0.113 0.000 0.989 112 D CA 1.554 55.557 54.000 0.006 0.000 0.827 112 D CB -0.613 40.238 40.800 0.084 0.000 0.966 112 D HN 0.433 nan 8.370 nan 0.000 0.456 113 S N -0.252 115.319 115.700 -0.216 0.000 2.359 113 S HA -0.203 4.276 4.470 0.015 0.000 0.223 113 S C 1.829 176.156 174.600 -0.454 0.000 1.039 113 S CA 1.450 59.255 58.200 -0.658 0.000 1.042 113 S CB -0.368 62.503 63.200 -0.549 0.000 0.915 113 S HN 0.197 nan 8.310 nan 0.000 0.439 114 E N 0.626 120.651 120.200 -0.291 0.000 2.110 114 E HA -0.150 4.209 4.350 0.015 0.000 0.193 114 E C 1.978 178.235 176.600 -0.572 0.000 0.988 114 E CA 1.278 57.465 56.400 -0.355 0.000 0.804 114 E CB -0.580 28.977 29.700 -0.239 0.000 0.745 114 E HN 0.639 nan 8.360 nan 0.000 0.458 115 M N 1.532 120.815 119.600 -0.529 0.000 2.080 115 M HA -0.194 4.295 4.480 0.015 0.000 0.260 115 M C 1.740 177.904 176.300 -0.227 0.000 1.068 115 M CA 1.702 56.731 55.300 -0.452 0.000 1.109 115 M CB -0.425 32.083 32.600 -0.154 0.000 1.342 115 M HN -0.045 nan 8.290 nan 0.000 0.405 116 N N -0.179 118.416 118.700 -0.176 0.000 2.166 116 N HA -0.137 4.612 4.740 0.015 0.000 0.186 116 N C 1.430 176.951 175.510 0.019 0.000 1.019 116 N CA 1.545 54.590 53.050 -0.010 0.000 0.856 116 N CB -0.049 38.381 38.487 -0.095 0.000 0.993 116 N HN 0.460 nan 8.380 nan 0.000 0.426 117 K N -0.289 120.029 120.400 -0.136 0.000 2.057 117 K HA -0.130 4.199 4.320 0.015 0.000 0.207 117 K C 1.788 178.358 176.600 -0.050 0.000 1.049 117 K CA 0.901 57.130 56.287 -0.097 0.000 0.931 117 K CB -0.306 32.101 32.500 -0.155 0.000 0.714 117 K HN 0.147 nan 8.250 nan 0.000 0.440 118 L N 1.029 122.188 121.223 -0.108 0.000 1.970 118 L HA -0.180 4.169 4.340 0.015 0.000 0.212 118 L C 2.073 178.971 176.870 0.046 0.000 1.071 118 L CA 1.612 56.404 54.840 -0.081 0.000 0.751 118 L CB -0.831 41.103 42.059 -0.207 0.000 0.889 118 L HN 0.099 nan 8.230 nan 0.000 0.432 119 F N 0.647 120.596 119.950 -0.000 0.000 2.087 119 F HA -0.276 4.260 4.527 0.015 0.000 0.299 119 F C 2.410 178.324 175.800 0.189 0.000 1.100 119 F CA 2.255 60.347 58.000 0.154 0.000 1.226 119 F CB -0.244 38.878 39.000 0.204 0.000 0.983 119 F HN 0.239 nan 8.300 nan 0.000 0.479 120 E N 0.136 120.448 120.200 0.188 0.000 2.150 120 E HA -0.208 4.151 4.350 0.015 0.000 0.193 120 E C 2.378 178.954 176.600 -0.041 0.000 0.985 120 E CA 0.825 57.267 56.400 0.070 0.000 0.814 120 E CB -0.560 29.215 29.700 0.125 0.000 0.752 120 E HN 0.477 nan 8.360 nan 0.000 0.466 121 R N 1.173 121.657 120.500 -0.027 0.000 2.083 121 R HA -0.120 4.229 4.340 0.015 0.000 0.237 121 R C 2.210 178.455 176.300 -0.091 0.000 1.137 121 R CA 1.478 57.556 56.100 -0.037 0.000 0.951 121 R CB -0.257 30.041 30.300 -0.003 0.000 0.851 121 R HN 0.019 nan 8.270 nan 0.000 0.434 122 V N 1.458 121.304 119.914 -0.113 0.000 2.407 122 V HA -0.210 3.919 4.120 0.015 0.000 0.248 122 V C 2.685 178.450 176.094 -0.548 0.000 1.055 122 V CA 2.015 64.179 62.300 -0.227 0.000 1.049 122 V CB -0.758 31.013 31.823 -0.086 0.000 0.662 122 V HN 0.417 nan 8.190 nan 0.000 0.455 123 R N 0.113 120.262 120.500 -0.585 0.000 2.117 123 R HA -0.187 4.162 4.340 0.015 0.000 0.243 123 R C 2.494 178.566 176.300 -0.380 0.000 1.143 123 R CA 1.785 57.505 56.100 -0.632 0.000 0.968 123 R CB -0.119 30.022 30.300 -0.264 0.000 0.863 123 R HN 0.457 nan 8.270 nan 0.000 0.444 124 R N -0.373 119.985 120.500 -0.237 0.000 2.161 124 R HA -0.026 4.323 4.340 0.015 0.000 0.213 124 R C 2.344 178.561 176.300 -0.138 0.000 1.055 124 R CA 0.973 56.982 56.100 -0.151 0.000 0.996 124 R CB -0.010 30.239 30.300 -0.086 0.000 0.901 124 R HN 0.401 nan 8.270 nan 0.000 0.456 125 Q N 0.513 120.228 119.800 -0.142 0.000 2.124 125 Q HA -0.097 4.252 4.340 0.015 0.000 0.202 125 Q C 1.928 177.913 176.000 -0.025 0.000 0.977 125 Q CA 1.130 56.901 55.803 -0.053 0.000 0.850 125 Q CB 0.027 28.717 28.738 -0.079 0.000 0.901 125 Q HN 0.343 nan 8.270 nan 0.000 0.429 126 L N -0.442 120.654 121.223 -0.212 0.000 2.418 126 L HA -0.008 4.341 4.340 0.015 0.000 0.218 126 L C 0.791 177.644 176.870 -0.028 0.000 1.125 126 L CA -0.018 54.726 54.840 -0.160 0.000 0.835 126 L CB -0.032 41.788 42.059 -0.398 0.000 0.953 126 L HN 0.178 nan 8.230 nan 0.000 0.454 127 R N 0.284 120.701 120.500 -0.139 0.000 3.853 127 R HA -0.249 4.100 4.340 0.015 0.000 0.440 127 R C 0.926 177.184 176.300 -0.070 0.000 0.241 127 R CA 1.817 57.814 56.100 -0.172 0.000 1.395 127 R CB -1.256 28.799 30.300 -0.408 0.000 0.984 127 R HN 0.162 nan 8.270 nan 0.000 0.570 128 E N 1.849 122.041 120.200 -0.014 0.000 2.437 128 E HA 0.085 4.444 4.350 0.015 0.000 0.189 128 E C 0.745 177.379 176.600 0.056 0.000 1.054 128 E CA 0.099 56.504 56.400 0.009 0.000 0.874 128 E CB -0.219 29.488 29.700 0.012 0.000 1.011 128 E HN 0.297 nan 8.360 nan 0.000 0.474 129 N N 0.728 119.508 118.700 0.133 0.000 2.412 129 N HA 0.076 4.825 4.740 0.015 0.000 0.184 129 N C 0.172 175.832 175.510 0.251 0.000 1.101 129 N CA 0.273 53.474 53.050 0.253 0.000 0.881 129 N CB 0.668 39.404 38.487 0.416 0.000 0.969 129 N HN 0.092 nan 8.380 nan 0.000 0.459 130 A N -0.268 122.638 122.820 0.145 0.000 2.569 130 A HA 0.705 5.034 4.320 0.015 0.000 0.290 130 A C -1.224 176.495 177.584 0.225 0.000 1.136 130 A CA -0.645 51.534 52.037 0.236 0.000 0.710 130 A CB 1.768 20.824 19.000 0.094 0.000 1.303 130 A HN 0.038 nan 8.150 nan 0.000 0.413 131 E N 0.430 120.862 120.200 0.388 0.000 2.293 131 E HA 0.317 4.676 4.350 0.015 0.000 0.270 131 E C -1.756 175.060 176.600 0.359 0.000 0.879 131 E CA -0.842 55.747 56.400 0.315 0.000 0.756 131 E CB 2.271 32.132 29.700 0.268 0.000 1.208 131 E HN 0.622 nan 8.360 nan 0.000 0.428 132 D N 2.089 122.650 120.400 0.269 0.000 2.358 132 D HA -0.027 4.622 4.640 0.015 0.000 0.258 132 D C 0.281 176.603 176.300 0.037 0.000 1.223 132 D CA 0.634 54.684 54.000 0.084 0.000 0.886 132 D CB 0.951 41.824 40.800 0.122 0.000 1.120 132 D HN 0.400 nan 8.370 nan 0.000 0.482 133 Q N 2.361 122.153 119.800 -0.012 0.000 2.444 133 Q HA 0.121 4.471 4.340 0.015 0.000 0.206 133 Q C 1.243 177.231 176.000 -0.019 0.000 0.948 133 Q CA 0.475 56.285 55.803 0.012 0.000 0.946 133 Q CB 0.335 29.087 28.738 0.023 0.000 1.027 133 Q HN 0.860 nan 8.270 nan 0.000 0.513 134 G N 1.846 110.602 108.800 -0.074 0.000 2.217 134 G HA2 -0.266 3.704 3.960 0.015 0.000 0.246 134 G HA3 -0.266 3.704 3.960 0.015 0.000 0.246 134 G C 0.342 175.203 174.900 -0.065 0.000 0.990 134 G CA 0.438 45.478 45.100 -0.100 0.000 0.627 134 G HN 0.508 nan 8.290 nan 0.000 0.522 135 N N 0.025 118.716 118.700 -0.016 0.000 2.291 135 N HA 0.464 5.213 4.740 0.015 0.000 0.244 135 N C 1.388 176.957 175.510 0.100 0.000 1.216 135 N CA 0.549 53.635 53.050 0.061 0.000 0.879 135 N CB 0.227 38.742 38.487 0.048 0.000 1.167 135 N HN 1.600 nan 8.380 nan 0.000 0.515 136 G N -0.682 108.166 108.800 0.080 0.000 2.175 136 G HA2 -0.266 3.703 3.960 0.015 0.000 0.244 136 G HA3 -0.266 3.703 3.960 0.015 0.000 0.244 136 G C -0.120 174.872 174.900 0.154 0.000 0.982 136 G CA 0.221 45.411 45.100 0.150 0.000 0.641 136 G HN 0.491 nan 8.290 nan 0.000 0.527 137 C N 0.570 119.883 119.300 0.023 0.000 2.366 137 C HA 0.802 5.271 4.460 0.015 0.000 0.345 137 C C 0.160 175.023 174.990 -0.212 0.000 1.209 137 C CA -0.901 58.121 59.018 0.006 0.000 2.050 137 C CB 0.327 28.112 27.740 0.076 0.000 2.359 137 C HN 0.282 nan 8.230 nan 0.000 0.527 138 F N 1.137 121.174 119.950 0.144 0.000 2.443 138 F HA 0.395 4.932 4.527 0.015 0.000 0.335 138 F C 0.524 176.362 175.800 0.064 0.000 1.104 138 F CA -0.442 57.612 58.000 0.090 0.000 1.013 138 F CB 0.816 39.827 39.000 0.018 0.000 1.136 138 F HN 0.572 nan 8.300 nan 0.000 0.470 139 E N 3.692 124.043 120.200 0.250 0.000 2.259 139 E HA 0.367 4.726 4.350 0.015 0.000 0.281 139 E C -0.995 175.696 176.600 0.152 0.000 1.037 139 E CA -0.328 56.132 56.400 0.099 0.000 0.854 139 E CB 0.678 30.382 29.700 0.007 0.000 1.051 139 E HN 0.519 nan 8.360 nan 0.000 0.409 140 I N 5.329 125.884 120.570 -0.024 0.000 2.312 140 I HA 0.122 4.302 4.170 0.015 0.000 0.290 140 I C -0.266 175.778 176.117 -0.122 0.000 1.008 140 I CA -0.595 60.674 61.300 -0.051 0.000 1.226 140 I CB 0.650 38.500 38.000 -0.250 0.000 1.371 140 I HN 0.620 nan 8.210 nan 0.000 0.468 141 F N 5.652 125.583 119.950 -0.032 0.000 2.843 141 F HA 0.136 4.672 4.527 0.015 0.000 0.290 141 F C 0.671 176.544 175.800 0.121 0.000 1.221 141 F CA -0.322 57.704 58.000 0.044 0.000 1.413 141 F CB -1.032 38.023 39.000 0.091 0.000 1.019 141 F HN 0.562 nan 8.300 nan 0.000 0.512 142 H N -3.557 115.582 119.070 0.115 0.000 3.014 142 H HA 0.463 5.029 4.556 0.015 0.000 0.337 142 H C -0.847 174.494 175.328 0.023 0.000 1.320 142 H CA -1.402 54.700 56.048 0.091 0.000 1.128 142 H CB 0.446 30.288 29.762 0.133 0.000 1.862 142 H HN -0.007 nan 8.280 nan 0.000 0.536 143 Q N 0.191 120.102 119.800 0.186 0.000 2.330 143 Q HA 0.321 4.670 4.340 0.015 0.000 0.279 143 Q C -0.862 175.211 176.000 0.122 0.000 1.024 143 Q CA 0.228 56.094 55.803 0.105 0.000 0.900 143 Q CB 0.863 29.680 28.738 0.132 0.000 1.221 143 Q HN 0.598 nan 8.270 nan 0.000 0.396 144 c N 4.598 123.197 118.600 -0.001 0.000 3.123 144 c HA 0.223 4.803 4.570 0.015 0.000 0.284 144 c C -0.652 173.444 174.090 0.009 0.000 1.076 144 c CA -0.999 55.318 56.329 -0.020 0.000 1.416 144 c CB -0.841 41.561 42.510 -0.180 0.000 1.841 144 c HN 0.968 nan 8.230 nan 0.000 0.501 145 D N 2.924 123.354 120.400 0.051 0.000 2.346 145 D HA 0.086 4.735 4.640 0.015 0.000 0.249 145 D C 1.055 177.354 176.300 -0.002 0.000 1.308 145 D CA -0.106 53.915 54.000 0.035 0.000 0.987 145 D CB 0.680 41.510 40.800 0.050 0.000 1.114 145 D HN 0.325 nan 8.370 nan 0.000 0.529 146 N N -0.207 118.488 118.700 -0.008 0.000 2.137 146 N HA -0.161 4.588 4.740 0.015 0.000 0.190 146 N C 1.195 176.666 175.510 -0.064 0.000 1.017 146 N CA 0.861 53.877 53.050 -0.057 0.000 0.859 146 N CB -0.455 38.021 38.487 -0.018 0.000 1.002 146 N HN 0.401 nan 8.380 nan 0.000 0.428 147 N N 0.275 118.967 118.700 -0.014 0.000 2.188 147 N HA -0.112 4.637 4.740 0.015 0.000 0.184 147 N C 1.955 177.477 175.510 0.020 0.000 1.018 147 N CA 0.740 53.790 53.050 0.001 0.000 0.858 147 N CB -0.613 37.889 38.487 0.024 0.000 0.989 147 N HN 0.338 nan 8.380 nan 0.000 0.426 148 c N 1.122 119.754 118.600 0.053 0.000 2.446 148 c HA 0.033 4.612 4.570 0.015 0.000 0.277 148 c C 2.597 176.709 174.090 0.036 0.000 1.275 148 c CA 0.051 56.450 56.329 0.118 0.000 1.727 148 c CB -1.084 41.519 42.510 0.156 0.000 2.010 148 c HN 0.226 nan 8.230 nan 0.000 0.486 149 I N 1.577 122.095 120.570 -0.087 0.000 2.127 149 I HA -0.153 4.026 4.170 0.015 0.000 0.241 149 I C 2.563 178.539 176.117 -0.235 0.000 1.075 149 I CA 2.198 63.366 61.300 -0.219 0.000 1.334 149 I CB -1.803 35.929 38.000 -0.448 0.000 1.040 149 I HN 0.480 nan 8.210 nan 0.000 0.405 150 E N 1.289 121.376 120.200 -0.189 0.000 2.204 150 E HA -0.183 4.176 4.350 0.015 0.000 0.195 150 E C 2.234 178.764 176.600 -0.117 0.000 0.990 150 E CA 1.602 57.899 56.400 -0.171 0.000 0.821 150 E CB -0.165 29.470 29.700 -0.109 0.000 0.750 150 E HN 0.518 nan 8.360 nan 0.000 0.477 151 S N -0.547 115.135 115.700 -0.031 0.000 2.423 151 S HA -0.092 4.387 4.470 0.015 0.000 0.231 151 S C 1.997 176.631 174.600 0.057 0.000 1.014 151 S CA 0.948 59.179 58.200 0.052 0.000 0.965 151 S CB -0.450 62.840 63.200 0.150 0.000 0.785 151 S HN 0.355 nan 8.310 nan 0.000 0.495 152 I N 1.508 122.046 120.570 -0.052 0.000 2.235 152 I HA -0.056 4.123 4.170 0.015 0.000 0.241 152 I C 2.969 178.928 176.117 -0.264 0.000 1.085 152 I CA 0.983 62.177 61.300 -0.177 0.000 1.378 152 I CB -0.287 37.526 38.000 -0.311 0.000 1.076 152 I HN 0.200 nan 8.210 nan 0.000 0.415 153 R N 1.412 121.613 120.500 -0.499 0.000 2.152 153 R HA -0.153 4.196 4.340 0.015 0.000 0.232 153 R C 1.433 177.575 176.300 -0.263 0.000 1.117 153 R CA 1.614 57.249 56.100 -0.774 0.000 0.981 153 R CB -0.522 29.212 30.300 -0.943 0.000 0.870 153 R HN 0.527 nan 8.270 nan 0.000 0.451 154 N N -0.806 117.812 118.700 -0.137 0.000 2.205 154 N HA 0.052 4.801 4.740 0.015 0.000 0.201 154 N C 0.673 176.184 175.510 0.003 0.000 1.128 154 N CA 0.587 53.614 53.050 -0.040 0.000 0.867 154 N CB 0.882 39.351 38.487 -0.029 0.000 0.996 154 N HN 0.173 nan 8.380 nan 0.000 0.503 155 G N -0.098 108.708 108.800 0.011 0.000 2.176 155 G HA2 -0.300 3.669 3.960 0.015 0.000 0.252 155 G HA3 -0.300 3.669 3.960 0.015 0.000 0.252 155 G C 0.613 175.553 174.900 0.066 0.000 1.024 155 G CA 0.860 45.988 45.100 0.047 0.000 0.755 155 G HN 0.732 nan 8.290 nan 0.000 0.507 156 T N -3.476 111.125 114.554 0.078 0.000 3.044 156 T HA 0.326 4.685 4.350 0.015 0.000 0.260 156 T C 0.918 175.687 174.700 0.114 0.000 1.019 156 T CA 0.286 62.431 62.100 0.074 0.000 0.921 156 T CB 0.244 69.137 68.868 0.041 0.000 1.053 156 T HN 0.863 nan 8.240 nan 0.000 0.533 157 Y N 3.285 123.604 120.300 0.030 0.000 2.729 157 Y HA 0.266 4.825 4.550 0.015 0.000 0.331 157 Y C -0.142 175.815 175.900 0.095 0.000 1.208 157 Y CA -0.496 57.650 58.100 0.076 0.000 1.521 157 Y CB 0.175 38.669 38.460 0.058 0.000 1.233 157 Y HN 0.100 nan 8.280 nan 0.000 0.539 158 D N 5.046 125.281 120.400 -0.274 0.000 2.412 158 D HA 0.063 4.713 4.640 0.015 0.000 0.224 158 D C 0.788 176.851 176.300 -0.395 0.000 1.093 158 D CA -0.399 53.464 54.000 -0.228 0.000 0.850 158 D CB 0.257 40.928 40.800 -0.215 0.000 1.046 158 D HN 0.809 nan 8.370 nan 0.000 0.507 159 H N 2.751 121.732 119.070 -0.148 0.000 2.456 159 H HA -0.031 4.535 4.556 0.015 0.000 0.296 159 H C 0.931 176.231 175.328 -0.046 0.000 1.079 159 H CA 1.152 57.206 56.048 0.009 0.000 1.322 159 H CB 0.052 29.922 29.762 0.181 0.000 1.388 159 H HN 0.256 nan 8.280 nan 0.000 0.538 160 N N 0.752 118.941 118.700 -0.851 0.000 2.289 160 N HA -0.118 4.631 4.740 0.015 0.000 0.184 160 N C 1.767 177.046 175.510 -0.384 0.000 1.016 160 N CA 1.450 54.138 53.050 -0.603 0.000 0.872 160 N CB 0.003 38.183 38.487 -0.512 0.000 0.973 160 N HN 0.489 nan 8.380 nan 0.000 0.433 161 I N -0.120 120.167 120.570 -0.472 0.000 2.252 161 I HA -0.247 3.932 4.170 0.015 0.000 0.245 161 I C 1.011 176.722 176.117 -0.678 0.000 1.102 161 I CA 1.266 62.185 61.300 -0.635 0.000 1.385 161 I CB -0.108 37.339 38.000 -0.921 0.000 1.064 161 I HN 0.093 nan 8.210 nan 0.000 0.414 162 Y N -0.743 119.357 120.300 -0.333 0.000 2.458 162 Y HA 0.193 4.752 4.550 0.015 0.000 0.256 162 Y C 2.202 178.001 175.900 -0.168 0.000 1.159 162 Y CA -0.303 57.584 58.100 -0.356 0.000 1.261 162 Y CB -0.304 37.627 38.460 -0.883 0.000 1.119 162 Y HN -0.035 nan 8.280 nan 0.000 0.524 163 R N 1.125 121.629 120.500 0.007 0.000 2.096 163 R HA -0.191 4.158 4.340 0.015 0.000 0.240 163 R C 1.227 177.561 176.300 0.057 0.000 1.139 163 R CA 2.400 58.541 56.100 0.068 0.000 0.952 163 R CB -0.127 30.201 30.300 0.046 0.000 0.854 163 R HN 0.235 nan 8.270 nan 0.000 0.436 164 D N 0.006 120.415 120.400 0.016 0.000 2.097 164 D HA -0.197 4.452 4.640 0.015 0.000 0.195 164 D C 1.691 178.025 176.300 0.057 0.000 0.989 164 D CA 1.306 55.320 54.000 0.024 0.000 0.827 164 D CB -0.341 40.457 40.800 -0.002 0.000 0.966 164 D HN 0.442 nan 8.370 nan 0.000 0.456 165 E N 0.747 120.990 120.200 0.071 0.000 2.033 165 E HA -0.237 4.122 4.350 0.015 0.000 0.199 165 E C 1.994 178.699 176.600 0.174 0.000 1.011 165 E CA 1.472 57.945 56.400 0.123 0.000 0.815 165 E CB -0.031 29.764 29.700 0.158 0.000 0.755 165 E HN 0.167 nan 8.360 nan 0.000 0.451 166 A N 0.952 123.900 122.820 0.213 0.000 1.877 166 A HA -0.147 4.183 4.320 0.015 0.000 0.216 166 A C 2.235 179.908 177.584 0.147 0.000 1.186 166 A CA 1.423 53.625 52.037 0.274 0.000 0.620 166 A CB -0.640 18.571 19.000 0.352 0.000 0.822 166 A HN 0.368 nan 8.150 nan 0.000 0.443 167 I N 0.098 120.721 120.570 0.089 0.000 2.226 167 I HA -0.289 3.890 4.170 0.015 0.000 0.245 167 I C 2.555 178.690 176.117 0.029 0.000 1.100 167 I CA 1.586 62.902 61.300 0.026 0.000 1.374 167 I CB -0.534 37.482 38.000 0.026 0.000 1.057 167 I HN 0.550 nan 8.210 nan 0.000 0.413 168 N N 1.368 120.104 118.700 0.059 0.000 2.104 168 N HA -0.234 4.516 4.740 0.015 0.000 0.190 168 N C 1.558 177.120 175.510 0.087 0.000 1.024 168 N CA 1.541 54.628 53.050 0.062 0.000 0.853 168 N CB -0.098 38.428 38.487 0.065 0.000 1.008 168 N HN 0.344 nan 8.380 nan 0.000 0.424 169 N N 0.803 119.589 118.700 0.144 0.000 2.309 169 N HA -0.074 4.675 4.740 0.015 0.000 0.182 169 N C 1.659 177.316 175.510 0.245 0.000 1.018 169 N CA 0.715 53.904 53.050 0.230 0.000 0.876 169 N CB -0.145 38.556 38.487 0.356 0.000 0.972 169 N HN 0.404 nan 8.380 nan 0.000 0.434 170 R N -0.146 120.374 120.500 0.033 0.000 2.066 170 R HA 0.131 4.480 4.340 0.015 0.000 0.224 170 R C 1.465 177.722 176.300 -0.072 0.000 1.122 170 R CA 0.575 56.535 56.100 -0.232 0.000 0.974 170 R CB -0.072 29.898 30.300 -0.550 0.000 0.871 170 R HN 0.050 nan 8.270 nan 0.000 0.435 171 I N 0.578 121.125 120.570 -0.037 0.000 3.428 171 I HA -0.024 4.155 4.170 0.015 0.000 0.286 171 I C 0.151 176.278 176.117 0.017 0.000 1.287 171 I CA 1.083 62.374 61.300 -0.015 0.000 1.396 171 I CB -0.092 37.900 38.000 -0.013 0.000 1.062 171 I HN -0.027 nan 8.210 nan 0.000 0.471 172 K N 0.000 120.424 120.400 0.041 0.000 2.780 172 K HA 0.000 4.329 4.320 0.015 0.000 0.191 172 K CA 0.000 56.316 56.287 0.048 0.000 0.838 172 K CB 0.000 32.526 32.500 0.044 0.000 1.064 172 K HN 0.000 nan 8.250 nan 0.000 0.543