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 3m6j_1_A DATA FIRST_RESID 1 DATA SEQUENCE VSDRPAGRXP LTVHRNVGRW LSEILHASIR DTGVSSRIEF VRRTLHGWVR DATA SEQUENCE EEYSETELPN AVYRNLYFPX XXXXXXXXGS GKIETISECD RLKNLVRNVT DATA SEQUENCE DTLVENYPQG LESEALLIAL DGVKLELARI RKDIEXYGDP R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.105 176.094 0.019 0.000 1.182 1 V CA 0.000 62.328 62.300 0.046 0.000 1.235 1 V CB 0.000 31.836 31.823 0.022 0.000 1.184 2 S N 0.574 116.273 115.700 -0.002 0.000 2.537 2 S HA 0.054 4.518 4.470 -0.009 0.000 0.240 2 S C 0.663 175.232 174.600 -0.052 0.000 0.981 2 S CA 1.365 59.547 58.200 -0.030 0.000 0.948 2 S CB -0.299 62.886 63.200 -0.025 0.000 0.759 2 S HN 0.710 nan 8.310 nan 0.000 0.531 3 D N 1.772 122.154 120.400 -0.030 0.000 2.427 3 D HA 0.423 5.058 4.640 -0.009 0.000 0.226 3 D C 0.334 176.556 176.300 -0.130 0.000 1.076 3 D CA -0.136 53.833 54.000 -0.051 0.000 0.849 3 D CB 0.856 41.662 40.800 0.010 0.000 1.052 3 D HN 0.694 nan 8.370 nan 0.000 0.515 4 R N 0.457 120.749 120.500 -0.346 0.000 2.741 4 R HA 0.582 4.916 4.340 -0.009 0.000 0.274 4 R C -3.266 172.595 176.300 -0.733 0.000 1.029 4 R CA -1.444 54.120 56.100 -0.895 0.000 0.880 4 R CB 0.200 29.825 30.300 -1.126 0.000 1.264 4 R HN -0.080 nan 8.270 nan 0.000 0.465 5 P HA 0.176 nan 4.420 nan 0.000 0.274 5 P C -0.527 176.614 177.300 -0.265 0.000 1.256 5 P CA -0.532 62.265 63.100 -0.505 0.000 0.795 5 P CB 0.598 31.982 31.700 -0.527 0.000 1.038 6 A N 0.765 123.511 122.820 -0.123 0.000 3.074 6 A HA 0.551 4.866 4.320 -0.009 0.000 0.251 6 A C 0.640 178.225 177.584 0.001 0.000 1.695 6 A CA 0.576 52.577 52.037 -0.062 0.000 1.343 6 A CB -1.598 17.375 19.000 -0.045 0.000 1.078 6 A HN 0.650 nan 8.150 nan 0.000 0.644 7 G N -0.613 108.218 108.800 0.052 0.000 2.489 7 G HA2 0.608 4.563 3.960 -0.009 0.000 0.305 7 G HA3 0.608 4.563 3.960 -0.009 0.000 0.305 7 G C -0.989 174.008 174.900 0.161 0.000 1.311 7 G CA -0.627 44.528 45.100 0.092 0.000 0.813 7 G HN 0.548 nan 8.290 nan 0.000 0.480 11 L N 1.116 122.352 121.223 0.022 0.000 2.042 11 L HA -0.127 4.207 4.340 -0.009 0.000 0.210 11 L C 2.167 178.986 176.870 -0.085 0.000 1.076 11 L CA 2.965 57.686 54.840 -0.198 0.000 0.749 11 L CB -1.000 40.753 42.059 -0.510 0.000 0.893 11 L HN 0.800 nan 8.230 nan 0.000 0.432 12 T N -4.789 109.719 114.554 -0.078 0.000 2.833 12 T HA -0.143 4.202 4.350 -0.009 0.000 0.269 12 T C 1.854 176.480 174.700 -0.123 0.000 1.054 12 T CA 1.448 63.490 62.100 -0.096 0.000 1.135 12 T CB -0.925 67.900 68.868 -0.071 0.000 0.869 12 T HN 0.134 nan 8.240 nan 0.000 0.466 13 V N 1.283 121.139 119.914 -0.096 0.000 2.379 13 V HA -0.131 3.984 4.120 -0.009 0.000 0.245 13 V C 2.806 178.781 176.094 -0.199 0.000 1.044 13 V CA 1.542 63.751 62.300 -0.152 0.000 1.036 13 V CB -0.802 30.948 31.823 -0.121 0.000 0.664 13 V HN 0.586 nan 8.190 nan 0.000 0.453 14 H N 0.248 119.266 119.070 -0.085 0.000 2.353 14 H HA -0.201 4.349 4.556 -0.010 0.000 0.298 14 H C 2.552 177.642 175.328 -0.396 0.000 1.103 14 H CA 2.315 58.310 56.048 -0.089 0.000 1.293 14 H CB -0.037 29.738 29.762 0.022 0.000 1.372 14 H HN 0.308 nan 8.280 nan 0.000 0.501 15 R N 0.596 120.952 120.500 -0.239 0.000 2.081 15 R HA -0.120 4.215 4.340 -0.009 0.000 0.235 15 R C 2.025 178.052 176.300 -0.454 0.000 1.131 15 R CA 1.389 57.278 56.100 -0.351 0.000 0.960 15 R CB 0.128 30.278 30.300 -0.250 0.000 0.856 15 R HN 0.241 nan 8.270 nan 0.000 0.436 16 N N -0.046 118.345 118.700 -0.515 0.000 2.120 16 N HA -0.140 4.595 4.740 -0.009 0.000 0.188 16 N C 1.749 176.496 175.510 -1.273 0.000 1.024 16 N CA 1.397 53.904 53.050 -0.904 0.000 0.852 16 N CB -0.343 37.586 38.487 -0.929 0.000 1.003 16 N HN 0.061 nan 8.380 nan 0.000 0.424 17 V N 0.852 120.303 119.914 -0.771 0.000 2.358 17 V HA -0.129 3.986 4.120 -0.009 0.000 0.246 17 V C 2.433 178.435 176.094 -0.152 0.000 1.047 17 V CA 1.959 64.080 62.300 -0.298 0.000 1.035 17 V CB -1.249 30.608 31.823 0.056 0.000 0.658 17 V HN 0.343 nan 8.190 nan 0.000 0.452 18 G N -0.240 108.348 108.800 -0.353 0.000 2.476 18 G HA2 -0.348 3.607 3.960 -0.009 0.000 0.218 18 G HA3 -0.348 3.607 3.960 -0.009 0.000 0.218 18 G C 1.710 176.470 174.900 -0.233 0.000 1.164 18 G CA 1.170 46.042 45.100 -0.380 0.000 0.768 18 G HN 0.451 nan 8.290 nan 0.000 0.560 19 R N -0.928 119.378 120.500 -0.322 0.000 2.073 19 R HA -0.103 4.232 4.340 -0.009 0.000 0.234 19 R C 2.398 178.677 176.300 -0.034 0.000 1.134 19 R CA 1.698 57.668 56.100 -0.218 0.000 0.952 19 R CB -0.302 29.819 30.300 -0.299 0.000 0.850 19 R HN 0.484 nan 8.270 nan 0.000 0.433 20 W N 0.880 122.163 121.300 -0.029 0.000 2.355 20 W HA -0.112 4.540 4.660 -0.013 0.000 0.309 20 W C 2.006 178.527 176.519 0.003 0.000 1.206 20 W CA 0.577 57.918 57.345 -0.007 0.000 1.284 20 W CB -1.032 28.431 29.460 0.004 0.000 1.145 20 W HN 0.163 nan 8.180 nan 0.000 0.502 21 L N 0.126 121.482 121.223 0.222 0.000 2.046 21 L HA -0.229 4.105 4.340 -0.009 0.000 0.208 21 L C 2.491 179.406 176.870 0.074 0.000 1.077 21 L CA 1.522 56.440 54.840 0.130 0.000 0.747 21 L CB -1.131 40.990 42.059 0.102 0.000 0.896 21 L HN -0.159 nan 8.230 nan 0.000 0.432 22 S N -0.668 115.054 115.700 0.038 0.000 2.368 22 S HA -0.226 4.239 4.470 -0.009 0.000 0.224 22 S C 1.893 176.537 174.600 0.073 0.000 1.029 22 S CA 1.424 59.637 58.200 0.022 0.000 0.988 22 S CB -0.151 63.034 63.200 -0.025 0.000 0.838 22 S HN 0.446 nan 8.310 nan 0.000 0.462 23 E N 0.995 121.248 120.200 0.089 0.000 2.051 23 E HA -0.144 4.201 4.350 -0.009 0.000 0.192 23 E C 1.921 178.593 176.600 0.121 0.000 0.991 23 E CA 1.132 57.596 56.400 0.108 0.000 0.799 23 E CB -0.218 29.553 29.700 0.120 0.000 0.748 23 E HN 0.481 nan 8.360 nan 0.000 0.449 24 I N 0.628 121.263 120.570 0.109 0.000 2.163 24 I HA -0.278 3.887 4.170 -0.009 0.000 0.243 24 I C 2.548 178.710 176.117 0.076 0.000 1.085 24 I CA 0.688 62.038 61.300 0.084 0.000 1.347 24 I CB -0.283 37.764 38.000 0.077 0.000 1.044 24 I HN 0.245 nan 8.210 nan 0.000 0.408 25 L N 0.444 121.714 121.223 0.079 0.000 2.017 25 L HA -0.288 4.046 4.340 -0.009 0.000 0.208 25 L C 2.633 179.546 176.870 0.072 0.000 1.073 25 L CA 2.072 56.951 54.840 0.064 0.000 0.745 25 L CB -0.821 41.270 42.059 0.054 0.000 0.894 25 L HN 0.257 nan 8.230 nan 0.000 0.432 26 H N -0.856 118.226 119.070 0.020 0.000 2.422 26 H HA -0.095 4.459 4.556 -0.003 0.000 0.298 26 H C 1.919 177.257 175.328 0.017 0.000 1.098 26 H CA 1.665 57.723 56.048 0.017 0.000 1.315 26 H CB 0.079 29.851 29.762 0.016 0.000 1.382 26 H HN 0.443 nan 8.280 nan 0.000 0.523 27 A N -0.794 122.063 122.820 0.061 0.000 2.178 27 A HA 0.088 4.403 4.320 -0.009 0.000 0.211 27 A C 1.822 179.397 177.584 -0.015 0.000 1.157 27 A CA 0.879 52.928 52.037 0.020 0.000 0.780 27 A CB 0.016 19.053 19.000 0.063 0.000 0.828 27 A HN 0.511 nan 8.150 nan 0.000 0.476 28 S N -1.763 113.929 115.700 -0.013 0.000 2.960 28 S HA 0.126 4.590 4.470 -0.009 0.000 0.256 28 S C 1.116 175.708 174.600 -0.013 0.000 1.017 28 S CA 0.299 58.494 58.200 -0.008 0.000 1.144 28 S CB -0.569 62.638 63.200 0.011 0.000 1.109 28 S HN 0.236 nan 8.310 nan 0.000 0.638 29 I N 3.139 123.691 120.570 -0.030 0.000 2.185 29 I HA -0.096 4.068 4.170 -0.009 0.000 0.246 29 I C 2.091 178.197 176.117 -0.017 0.000 1.088 29 I CA 1.698 62.986 61.300 -0.021 0.000 1.347 29 I CB -0.267 37.711 38.000 -0.036 0.000 1.041 29 I HN 0.284 nan 8.210 nan 0.000 0.415 30 R N 0.369 120.853 120.500 -0.027 0.000 2.323 30 R HA 0.027 4.362 4.340 -0.009 0.000 0.198 30 R C -0.124 176.168 176.300 -0.013 0.000 0.988 30 R CA 0.332 56.420 56.100 -0.021 0.000 1.041 30 R CB -0.284 30.000 30.300 -0.027 0.000 0.926 30 R HN 0.381 nan 8.270 nan 0.000 0.476 31 D N 0.899 121.293 120.400 -0.009 0.000 2.500 31 D HA 0.004 4.639 4.640 -0.009 0.000 0.219 31 D C 1.039 177.340 176.300 0.000 0.000 1.137 31 D CA 0.186 54.184 54.000 -0.004 0.000 0.946 31 D CB 1.530 42.330 40.800 -0.001 0.000 1.022 31 D HN 0.178 nan 8.370 nan 0.000 0.518 32 T N -1.535 113.018 114.554 -0.001 0.000 2.962 32 T HA -0.096 4.249 4.350 -0.009 0.000 0.270 32 T C 1.971 176.673 174.700 0.003 0.000 1.088 32 T CA 0.865 62.966 62.100 0.002 0.000 1.127 32 T CB 0.033 68.901 68.868 -0.001 0.000 0.883 32 T HN 0.295 nan 8.240 nan 0.000 0.493 33 G N 0.769 109.570 108.800 0.001 0.000 2.422 33 G HA2 -0.039 3.916 3.960 -0.009 0.000 0.218 33 G HA3 -0.039 3.916 3.960 -0.009 0.000 0.218 33 G C 1.534 176.439 174.900 0.008 0.000 1.140 33 G CA 0.776 45.877 45.100 0.000 0.000 0.775 33 G HN 0.497 nan 8.290 nan 0.000 0.545 34 V N 1.624 121.545 119.914 0.012 0.000 2.302 34 V HA -0.132 3.983 4.120 -0.009 0.000 0.243 34 V C 3.223 179.334 176.094 0.029 0.000 1.036 34 V CA 2.204 64.516 62.300 0.021 0.000 1.020 34 V CB -0.301 31.533 31.823 0.019 0.000 0.657 34 V HN 0.568 nan 8.190 nan 0.000 0.453 35 S N 1.275 116.989 115.700 0.024 0.000 2.383 35 S HA -0.188 4.277 4.470 -0.009 0.000 0.227 35 S C 2.135 176.760 174.600 0.043 0.000 1.026 35 S CA 1.590 59.808 58.200 0.031 0.000 0.981 35 S CB -0.704 62.509 63.200 0.021 0.000 0.818 35 S HN 0.703 nan 8.310 nan 0.000 0.472 36 S N 2.377 118.099 115.700 0.036 0.000 2.383 36 S HA -0.024 4.440 4.470 -0.009 0.000 0.227 36 S C 1.998 176.643 174.600 0.074 0.000 1.026 36 S CA 0.571 58.798 58.200 0.045 0.000 0.981 36 S CB -0.503 62.709 63.200 0.019 0.000 0.818 36 S HN 0.560 nan 8.310 nan 0.000 0.472 37 R N 0.418 120.955 120.500 0.063 0.000 2.075 37 R HA 0.126 4.461 4.340 -0.009 0.000 0.232 37 R C 2.216 178.606 176.300 0.150 0.000 1.126 37 R CA 1.396 57.556 56.100 0.100 0.000 0.963 37 R CB -0.429 29.907 30.300 0.060 0.000 0.858 37 R HN 0.372 nan 8.270 nan 0.000 0.435 38 I N 1.022 121.649 120.570 0.094 0.000 2.226 38 I HA -0.212 3.953 4.170 -0.009 0.000 0.245 38 I C 2.300 178.449 176.117 0.053 0.000 1.100 38 I CA 1.389 62.733 61.300 0.073 0.000 1.374 38 I CB -0.886 37.147 38.000 0.055 0.000 1.057 38 I HN 0.156 nan 8.210 nan 0.000 0.413 39 E N 1.180 121.423 120.200 0.072 0.000 2.110 39 E HA -0.272 4.073 4.350 -0.009 0.000 0.193 39 E C 2.158 178.805 176.600 0.078 0.000 0.988 39 E CA 1.296 57.737 56.400 0.067 0.000 0.804 39 E CB -0.566 29.190 29.700 0.092 0.000 0.745 39 E HN 0.370 nan 8.360 nan 0.000 0.458 40 F N -0.047 119.887 119.950 -0.027 0.000 2.134 40 F HA -0.171 4.351 4.527 -0.008 0.000 0.299 40 F C 1.907 177.645 175.800 -0.104 0.000 1.097 40 F CA 1.472 59.443 58.000 -0.049 0.000 1.264 40 F CB -0.405 38.573 39.000 -0.038 0.000 1.001 40 F HN -0.043 nan 8.300 nan 0.000 0.479 41 V N 0.835 120.643 119.914 -0.176 0.000 2.358 41 V HA -0.253 3.862 4.120 -0.009 0.000 0.246 41 V C 2.565 178.422 176.094 -0.394 0.000 1.047 41 V CA 2.189 64.288 62.300 -0.336 0.000 1.035 41 V CB -0.825 30.950 31.823 -0.080 0.000 0.658 41 V HN 0.309 nan 8.190 nan 0.000 0.452 42 R N -0.054 120.288 120.500 -0.263 0.000 2.083 42 R HA -0.145 4.190 4.340 -0.009 0.000 0.237 42 R C 2.579 178.641 176.300 -0.397 0.000 1.137 42 R CA 1.462 57.351 56.100 -0.351 0.000 0.951 42 R CB -0.175 29.935 30.300 -0.316 0.000 0.851 42 R HN 0.307 nan 8.270 nan 0.000 0.434 43 R N -0.390 119.982 120.500 -0.213 0.000 2.096 43 R HA -0.068 4.266 4.340 -0.009 0.000 0.235 43 R C 2.177 178.319 176.300 -0.264 0.000 1.127 43 R CA 1.850 57.915 56.100 -0.058 0.000 0.968 43 R CB -0.766 29.529 30.300 -0.009 0.000 0.861 43 R HN 0.338 nan 8.270 nan 0.000 0.440 44 T N 2.070 116.272 114.554 -0.586 0.000 2.674 44 T HA -0.053 4.291 4.350 -0.009 0.000 0.265 44 T C 2.060 176.127 174.700 -1.054 0.000 1.039 44 T CA 1.012 62.574 62.100 -0.897 0.000 1.150 44 T CB -0.196 67.925 68.868 -1.244 0.000 0.864 44 T HN 0.132 nan 8.240 nan 0.000 0.427 45 L N 0.181 120.853 121.223 -0.918 0.000 2.131 45 L HA -0.106 4.229 4.340 -0.009 0.000 0.210 45 L C 2.558 179.116 176.870 -0.520 0.000 1.092 45 L CA 1.381 55.785 54.840 -0.727 0.000 0.759 45 L CB -0.569 41.020 42.059 -0.783 0.000 0.903 45 L HN 0.369 nan 8.230 nan 0.000 0.435 46 H N 0.068 118.773 119.070 -0.608 0.000 2.387 46 H HA -0.116 4.434 4.556 -0.009 0.000 0.299 46 H C 2.070 177.478 175.328 0.133 0.000 1.090 46 H CA 1.638 57.601 56.048 -0.143 0.000 1.332 46 H CB -0.179 29.625 29.762 0.070 0.000 1.386 46 H HN 0.195 nan 8.280 nan 0.000 0.516 47 G N -0.487 108.284 108.800 -0.048 0.000 2.402 47 G HA2 -0.229 3.726 3.960 -0.009 0.000 0.216 47 G HA3 -0.229 3.726 3.960 -0.009 0.000 0.216 47 G C 1.099 176.094 174.900 0.158 0.000 1.162 47 G CA 0.582 45.693 45.100 0.019 0.000 0.777 47 G HN 0.399 nan 8.290 nan 0.000 0.539 48 W N 0.270 121.551 121.300 -0.032 0.000 2.381 48 W HA 0.036 4.690 4.660 -0.009 0.000 0.301 48 W C 2.624 179.167 176.519 0.040 0.000 1.205 48 W CA 0.287 57.633 57.345 0.002 0.000 1.285 48 W CB -1.411 28.062 29.460 0.021 0.000 1.133 48 W HN 0.102 nan 8.180 nan 0.000 0.521 49 V N 1.363 121.439 119.914 0.270 0.000 2.490 49 V HA -0.286 3.828 4.120 -0.009 0.000 0.250 49 V C 2.616 178.773 176.094 0.106 0.000 1.061 49 V CA 2.364 64.735 62.300 0.119 0.000 1.064 49 V CB -0.434 31.305 31.823 -0.140 0.000 0.670 49 V HN 0.024 nan 8.190 nan 0.000 0.461 50 R N 0.417 120.905 120.500 -0.020 0.000 2.120 50 R HA -0.105 4.230 4.340 -0.009 0.000 0.234 50 R C 1.961 178.177 176.300 -0.140 0.000 1.123 50 R CA 1.745 57.658 56.100 -0.312 0.000 0.975 50 R CB -0.343 29.604 30.300 -0.588 0.000 0.866 50 R HN 0.517 nan 8.270 nan 0.000 0.446 51 E N 0.132 120.309 120.200 -0.039 0.000 2.318 51 E HA -0.042 4.302 4.350 -0.009 0.000 0.193 51 E C 1.473 178.037 176.600 -0.060 0.000 0.998 51 E CA 0.644 57.018 56.400 -0.043 0.000 0.859 51 E CB 0.087 29.773 29.700 -0.024 0.000 0.812 51 E HN 0.531 nan 8.360 nan 0.000 0.492 52 E N -0.488 119.694 120.200 -0.030 0.000 2.274 52 E HA -0.064 4.281 4.350 -0.009 0.000 0.194 52 E C -0.245 176.021 176.600 -0.557 0.000 0.996 52 E CA 0.613 56.897 56.400 -0.194 0.000 0.840 52 E CB 0.187 29.875 29.700 -0.019 0.000 0.772 52 E HN 0.170 nan 8.360 nan 0.000 0.491 53 Y N 0.032 120.319 120.300 -0.022 0.000 2.425 53 Y HA 0.163 4.710 4.550 -0.005 0.000 0.344 53 Y C 0.389 176.256 175.900 -0.055 0.000 0.969 53 Y CA -1.157 56.926 58.100 -0.027 0.000 1.052 53 Y CB 1.685 40.133 38.460 -0.021 0.000 1.215 53 Y HN -0.158 nan 8.280 nan 0.000 0.451 54 S N 0.665 116.408 115.700 0.071 0.000 2.608 54 S HA 0.116 4.580 4.470 -0.009 0.000 0.261 54 S C 0.764 175.381 174.600 0.028 0.000 1.314 54 S CA -0.527 57.686 58.200 0.022 0.000 0.992 54 S CB 0.863 64.072 63.200 0.015 0.000 0.935 54 S HN 0.820 nan 8.310 nan 0.000 0.564 55 E N 0.361 120.558 120.200 -0.005 0.000 2.265 55 E HA -0.111 4.234 4.350 -0.009 0.000 0.196 55 E C 1.964 178.573 176.600 0.015 0.000 0.996 55 E CA 1.466 57.863 56.400 -0.005 0.000 0.832 55 E CB -0.380 29.310 29.700 -0.016 0.000 0.756 55 E HN 0.942 nan 8.360 nan 0.000 0.491 56 T N -1.647 112.919 114.554 0.021 0.000 2.937 56 T HA -0.041 4.304 4.350 -0.009 0.000 0.260 56 T C 1.683 176.405 174.700 0.036 0.000 1.051 56 T CA 0.608 62.723 62.100 0.024 0.000 1.141 56 T CB -0.043 68.837 68.868 0.019 0.000 0.879 56 T HN 0.071 nan 8.240 nan 0.000 0.459 57 E N 0.442 120.679 120.200 0.061 0.000 2.107 57 E HA 0.148 4.493 4.350 -0.009 0.000 0.191 57 E C 0.148 176.777 176.600 0.048 0.000 0.982 57 E CA 0.462 56.913 56.400 0.085 0.000 0.809 57 E CB 0.115 29.931 29.700 0.194 0.000 0.756 57 E HN 0.307 nan 8.360 nan 0.000 0.459 58 L N 0.838 122.094 121.223 0.054 0.000 2.490 58 L HA 0.375 4.710 4.340 -0.009 0.000 0.256 58 L C -2.897 173.998 176.870 0.042 0.000 1.089 58 L CA -2.395 52.463 54.840 0.031 0.000 0.916 58 L CB 1.360 43.438 42.059 0.032 0.000 1.188 58 L HN -0.270 nan 8.230 nan 0.000 0.476 59 P HA 0.178 nan 4.420 nan 0.000 0.269 59 P C 0.373 177.728 177.300 0.091 0.000 1.215 59 P CA 0.140 63.269 63.100 0.048 0.000 0.780 59 P CB 0.746 32.469 31.700 0.038 0.000 0.898 60 N N 2.504 121.256 118.700 0.087 0.000 2.060 60 N HA -0.261 4.474 4.740 -0.009 0.000 0.195 60 N C 1.607 177.220 175.510 0.171 0.000 1.028 60 N CA 2.267 55.407 53.050 0.151 0.000 0.861 60 N CB -0.710 37.840 38.487 0.104 0.000 1.029 60 N HN 0.408 nan 8.380 nan 0.000 0.428 61 A N -0.241 122.639 122.820 0.101 0.000 1.902 61 A HA -0.085 4.229 4.320 -0.009 0.000 0.217 61 A C 2.429 180.055 177.584 0.071 0.000 1.181 61 A CA 1.773 53.854 52.037 0.073 0.000 0.623 61 A CB -0.846 18.180 19.000 0.044 0.000 0.818 61 A HN 0.208 nan 8.150 nan 0.000 0.443 62 V N -1.340 118.621 119.914 0.077 0.000 2.307 62 V HA -0.256 3.859 4.120 -0.009 0.000 0.245 62 V C 2.331 178.486 176.094 0.103 0.000 1.045 62 V CA 1.964 64.301 62.300 0.060 0.000 1.024 62 V CB -1.175 30.671 31.823 0.038 0.000 0.651 62 V HN 0.697 nan 8.190 nan 0.000 0.449 63 Y N 1.785 122.102 120.300 0.028 0.000 2.069 63 Y HA -0.342 4.203 4.550 -0.008 0.000 0.278 63 Y C 2.691 178.685 175.900 0.156 0.000 1.175 63 Y CA 2.138 60.276 58.100 0.065 0.000 1.134 63 Y CB -0.517 37.973 38.460 0.050 0.000 0.965 63 Y HN 0.082 nan 8.280 nan 0.000 0.498 64 R N 0.202 120.657 120.500 -0.076 0.000 2.117 64 R HA -0.210 4.125 4.340 -0.009 0.000 0.243 64 R C 1.838 178.115 176.300 -0.038 0.000 1.143 64 R CA 2.024 58.053 56.100 -0.118 0.000 0.968 64 R CB -0.468 29.831 30.300 -0.003 0.000 0.863 64 R HN 0.592 nan 8.270 nan 0.000 0.444 65 N N -0.295 118.397 118.700 -0.013 0.000 2.463 65 N HA -0.067 4.668 4.740 -0.009 0.000 0.181 65 N C 1.238 176.723 175.510 -0.041 0.000 1.078 65 N CA -0.065 52.980 53.050 -0.009 0.000 0.902 65 N CB 0.107 38.585 38.487 -0.015 0.000 0.970 65 N HN 0.034 nan 8.380 nan 0.000 0.451 66 L N -0.193 120.999 121.223 -0.051 0.000 2.017 66 L HA -0.128 4.207 4.340 -0.009 0.000 0.208 66 L C 1.067 177.750 176.870 -0.312 0.000 1.073 66 L CA 1.871 56.620 54.840 -0.152 0.000 0.745 66 L CB -0.337 41.669 42.059 -0.088 0.000 0.894 66 L HN 0.185 nan 8.230 nan 0.000 0.432 67 Y N -3.011 117.235 120.300 -0.089 0.000 2.462 67 Y HA 0.230 4.778 4.550 -0.004 0.000 0.253 67 Y C 0.356 175.919 175.900 -0.562 0.000 1.095 67 Y CA -0.153 57.771 58.100 -0.294 0.000 1.283 67 Y CB 0.364 38.637 38.460 -0.312 0.000 1.138 67 Y HN -0.021 nan 8.280 nan 0.000 0.522 68 F N 2.033 121.952 119.950 -0.052 0.000 2.523 68 F HA 0.383 4.905 4.527 -0.008 0.000 0.322 68 F C -2.456 173.290 175.800 -0.090 0.000 1.361 68 F CA -2.044 55.894 58.000 -0.104 0.000 1.151 68 F CB 0.491 39.363 39.000 -0.213 0.000 1.391 68 F HN -0.128 nan 8.300 nan 0.000 0.566 80 S N -0.754 114.929 115.700 -0.029 0.000 2.527 80 S HA 0.352 4.817 4.470 -0.009 0.000 0.222 80 S C 1.968 176.528 174.600 -0.066 0.000 0.985 80 S CA 1.134 59.312 58.200 -0.037 0.000 0.921 80 S CB 0.098 63.286 63.200 -0.019 0.000 0.772 80 S HN 2.757 nan 8.310 nan 0.000 0.529 81 G N 0.964 109.700 108.800 -0.107 0.000 2.168 81 G HA2 -0.302 3.653 3.960 -0.009 0.000 0.257 81 G HA3 -0.302 3.653 3.960 -0.009 0.000 0.257 81 G C -0.157 174.703 174.900 -0.067 0.000 0.997 81 G CA 0.686 45.708 45.100 -0.129 0.000 0.708 81 G HN 0.799 nan 8.290 nan 0.000 0.520 82 K N -0.415 119.959 120.400 -0.042 0.000 2.464 82 K HA 0.656 4.971 4.320 -0.009 0.000 0.253 82 K C -0.116 176.477 176.600 -0.011 0.000 0.933 82 K CA -1.251 55.023 56.287 -0.023 0.000 0.801 82 K CB 1.203 33.691 32.500 -0.019 0.000 1.271 82 K HN 0.069 nan 8.250 nan 0.000 0.430 83 I N 4.158 124.726 120.570 -0.004 0.000 2.363 83 I HA 0.082 4.246 4.170 -0.009 0.000 0.292 83 I C 0.341 176.462 176.117 0.006 0.000 1.075 83 I CA 0.476 61.778 61.300 0.004 0.000 1.333 83 I CB 0.761 38.766 38.000 0.007 0.000 1.415 83 I HN 0.715 nan 8.210 nan 0.000 0.502 84 E N 3.254 123.459 120.200 0.008 0.000 2.676 84 E HA 0.095 4.439 4.350 -0.009 0.000 0.225 84 E C -0.132 176.477 176.600 0.014 0.000 0.944 84 E CA -0.108 56.298 56.400 0.011 0.000 1.156 84 E CB 0.931 30.636 29.700 0.008 0.000 1.117 84 E HN 0.706 nan 8.360 nan 0.000 0.523 85 T N -2.409 112.152 114.554 0.012 0.000 2.906 85 T HA 0.355 4.700 4.350 -0.009 0.000 0.295 85 T C 0.940 175.646 174.700 0.010 0.000 1.075 85 T CA -0.839 61.268 62.100 0.011 0.000 1.005 85 T CB 1.435 70.309 68.868 0.010 0.000 1.136 85 T HN -0.221 nan 8.240 nan 0.000 0.498 86 I N 1.218 121.792 120.570 0.008 0.000 2.208 86 I HA -0.139 4.025 4.170 -0.009 0.000 0.245 86 I C 2.749 178.867 176.117 0.003 0.000 1.097 86 I CA 1.348 62.651 61.300 0.005 0.000 1.363 86 I CB -1.571 36.430 38.000 0.002 0.000 1.051 86 I HN 0.863 nan 8.210 nan 0.000 0.413 87 S N 0.469 116.171 115.700 0.004 0.000 2.365 87 S HA -0.242 4.223 4.470 -0.009 0.000 0.225 87 S C 1.906 176.508 174.600 0.004 0.000 1.039 87 S CA 1.822 60.024 58.200 0.003 0.000 1.033 87 S CB -0.085 63.118 63.200 0.005 0.000 0.887 87 S HN 0.507 nan 8.310 nan 0.000 0.447 88 E N -0.376 119.828 120.200 0.008 0.000 2.072 88 E HA -0.116 4.228 4.350 -0.009 0.000 0.191 88 E C 2.368 178.972 176.600 0.006 0.000 0.985 88 E CA 1.269 57.675 56.400 0.010 0.000 0.801 88 E CB -0.259 29.450 29.700 0.014 0.000 0.750 88 E HN 0.535 nan 8.360 nan 0.000 0.452 89 C N 1.386 120.689 119.300 0.005 0.000 2.413 89 C HA -0.142 4.313 4.460 -0.009 0.000 0.276 89 C C 2.202 177.189 174.990 -0.005 0.000 1.248 89 C CA 0.744 59.763 59.018 0.002 0.000 1.742 89 C CB -0.715 27.027 27.740 0.003 0.000 2.017 89 C HN 0.455 nan 8.230 nan 0.000 0.481 90 D N 0.161 120.557 120.400 -0.007 0.000 2.097 90 D HA -0.108 4.526 4.640 -0.009 0.000 0.197 90 D C 2.290 178.577 176.300 -0.022 0.000 0.984 90 D CA 1.124 55.115 54.000 -0.015 0.000 0.826 90 D CB -0.497 40.295 40.800 -0.013 0.000 0.973 90 D HN 0.314 nan 8.370 nan 0.000 0.460 91 R N 0.558 121.048 120.500 -0.016 0.000 2.080 91 R HA -0.108 4.227 4.340 -0.009 0.000 0.236 91 R C 2.079 178.361 176.300 -0.029 0.000 1.137 91 R CA 1.090 57.178 56.100 -0.021 0.000 0.943 91 R CB -0.919 29.379 30.300 -0.004 0.000 0.846 91 R HN 0.094 nan 8.270 nan 0.000 0.431 92 L N 1.040 122.255 121.223 -0.013 0.000 2.093 92 L HA -0.036 4.299 4.340 -0.009 0.000 0.208 92 L C 2.384 179.238 176.870 -0.027 0.000 1.085 92 L CA 1.894 56.728 54.840 -0.011 0.000 0.755 92 L CB -0.720 41.343 42.059 0.007 0.000 0.904 92 L HN 0.279 nan 8.230 nan 0.000 0.435 93 K N -0.567 119.816 120.400 -0.029 0.000 2.057 93 K HA -0.190 4.125 4.320 -0.009 0.000 0.207 93 K C 1.941 178.502 176.600 -0.064 0.000 1.049 93 K CA 1.383 57.650 56.287 -0.035 0.000 0.931 93 K CB 0.019 32.503 32.500 -0.026 0.000 0.714 93 K HN 0.287 nan 8.250 nan 0.000 0.440 94 N N 1.093 119.744 118.700 -0.081 0.000 2.069 94 N HA -0.163 4.571 4.740 -0.009 0.000 0.191 94 N C 1.878 177.261 175.510 -0.212 0.000 1.031 94 N CA 1.256 54.228 53.050 -0.128 0.000 0.852 94 N CB -0.317 38.100 38.487 -0.117 0.000 1.018 94 N HN 0.203 nan 8.380 nan 0.000 0.423 95 L N 0.293 121.396 121.223 -0.199 0.000 2.046 95 L HA -0.111 4.224 4.340 -0.009 0.000 0.208 95 L C 2.250 178.997 176.870 -0.205 0.000 1.077 95 L CA 0.694 55.364 54.840 -0.284 0.000 0.747 95 L CB -0.517 41.470 42.059 -0.120 0.000 0.896 95 L HN -0.027 nan 8.230 nan 0.000 0.432 96 V N -0.024 119.834 119.914 -0.092 0.000 2.332 96 V HA -0.334 3.781 4.120 -0.009 0.000 0.248 96 V C 2.699 178.754 176.094 -0.064 0.000 1.055 96 V CA 2.043 64.319 62.300 -0.039 0.000 1.038 96 V CB -0.707 31.111 31.823 -0.010 0.000 0.651 96 V HN 0.468 nan 8.190 nan 0.000 0.450 97 R N 0.210 120.648 120.500 -0.103 0.000 2.091 97 R HA -0.192 4.142 4.340 -0.009 0.000 0.238 97 R C 2.223 178.431 176.300 -0.154 0.000 1.136 97 R CA 1.956 57.995 56.100 -0.101 0.000 0.959 97 R CB -0.278 29.961 30.300 -0.102 0.000 0.856 97 R HN 0.546 nan 8.270 nan 0.000 0.437 98 N N 0.125 118.630 118.700 -0.325 0.000 2.069 98 N HA -0.147 4.587 4.740 -0.009 0.000 0.191 98 N C 1.792 177.166 175.510 -0.227 0.000 1.031 98 N CA 1.460 54.180 53.050 -0.551 0.000 0.852 98 N CB -0.426 37.168 38.487 -1.488 0.000 1.018 98 N HN 0.060 nan 8.380 nan 0.000 0.423 99 V N 1.229 121.114 119.914 -0.049 0.000 2.307 99 V HA -0.220 3.895 4.120 -0.009 0.000 0.245 99 V C 2.625 178.815 176.094 0.160 0.000 1.045 99 V CA 2.218 64.657 62.300 0.231 0.000 1.024 99 V CB -1.243 30.721 31.823 0.235 0.000 0.651 99 V HN 0.546 nan 8.190 nan 0.000 0.449 100 T N -1.890 112.714 114.554 0.084 0.000 2.708 100 T HA -0.246 4.098 4.350 -0.009 0.000 0.266 100 T C 1.605 176.354 174.700 0.081 0.000 1.037 100 T CA 1.731 63.882 62.100 0.085 0.000 1.146 100 T CB -0.572 68.328 68.868 0.054 0.000 0.865 100 T HN 0.380 nan 8.240 nan 0.000 0.435 101 D N 1.268 121.696 120.400 0.046 0.000 2.123 101 D HA -0.063 4.572 4.640 -0.009 0.000 0.196 101 D C 2.384 178.728 176.300 0.074 0.000 0.992 101 D CA 1.692 55.718 54.000 0.042 0.000 0.833 101 D CB -0.775 40.029 40.800 0.006 0.000 0.954 101 D HN 0.473 nan 8.370 nan 0.000 0.455 102 T N 0.807 115.432 114.554 0.119 0.000 2.777 102 T HA -0.026 4.319 4.350 -0.009 0.000 0.266 102 T C 2.231 176.989 174.700 0.097 0.000 1.040 102 T CA 0.420 62.601 62.100 0.135 0.000 1.141 102 T CB -0.229 68.793 68.868 0.258 0.000 0.868 102 T HN 0.116 nan 8.240 nan 0.000 0.444 103 L N 1.538 122.854 121.223 0.156 0.000 2.012 103 L HA -0.114 4.220 4.340 -0.009 0.000 0.210 103 L C 2.835 179.814 176.870 0.183 0.000 1.073 103 L CA 1.269 56.243 54.840 0.224 0.000 0.748 103 L CB -0.961 41.271 42.059 0.287 0.000 0.891 103 L HN 0.263 nan 8.230 nan 0.000 0.431 104 V N -3.198 116.795 119.914 0.132 0.000 2.626 104 V HA -0.170 3.945 4.120 -0.009 0.000 0.252 104 V C 1.902 178.034 176.094 0.063 0.000 1.067 104 V CA 1.433 63.797 62.300 0.105 0.000 1.081 104 V CB -0.577 31.295 31.823 0.082 0.000 0.686 104 V HN 0.432 nan 8.190 nan 0.000 0.468 105 E N 0.497 120.719 120.200 0.037 0.000 2.347 105 E HA -0.050 4.295 4.350 -0.009 0.000 0.196 105 E C 1.564 178.140 176.600 -0.040 0.000 1.008 105 E CA 1.005 57.408 56.400 0.005 0.000 0.852 105 E CB 0.021 29.726 29.700 0.008 0.000 0.783 105 E HN 0.723 nan 8.360 nan 0.000 0.505 106 N N -1.146 117.498 118.700 -0.094 0.000 2.419 106 N HA 0.021 4.756 4.740 -0.009 0.000 0.216 106 N C -0.598 174.759 175.510 -0.254 0.000 1.118 106 N CA 0.249 53.149 53.050 -0.249 0.000 0.850 106 N CB 0.796 39.004 38.487 -0.465 0.000 1.292 106 N HN -0.012 nan 8.380 nan 0.000 0.467 107 Y N 2.257 122.586 120.300 0.049 0.000 2.377 107 Y HA 0.446 4.990 4.550 -0.009 0.000 0.339 107 Y C -1.894 174.018 175.900 0.021 0.000 1.011 107 Y CA -2.427 55.690 58.100 0.029 0.000 1.093 107 Y CB 0.931 39.430 38.460 0.064 0.000 1.201 107 Y HN -0.017 nan 8.280 nan 0.000 0.455 108 P HA 0.066 nan 4.420 nan 0.000 0.274 108 P C -0.879 176.472 177.300 0.086 0.000 1.246 108 P CA -0.502 62.652 63.100 0.090 0.000 0.795 108 P CB 0.891 32.620 31.700 0.049 0.000 1.006 109 Q N -0.250 119.588 119.800 0.064 0.000 2.337 109 Q HA 0.466 4.801 4.340 -0.009 0.000 0.270 109 Q C 0.450 176.473 176.000 0.039 0.000 1.002 109 Q CA 0.680 56.517 55.803 0.058 0.000 0.888 109 Q CB 0.434 29.200 28.738 0.046 0.000 1.222 109 Q HN 0.761 nan 8.270 nan 0.000 0.400 110 G N 0.532 109.357 108.800 0.041 0.000 2.349 110 G HA2 0.127 4.082 3.960 -0.009 0.000 0.294 110 G HA3 0.127 4.082 3.960 -0.009 0.000 0.294 110 G C -0.036 174.889 174.900 0.042 0.000 1.380 110 G CA -0.900 44.216 45.100 0.026 0.000 0.811 110 G HN 0.581 nan 8.290 nan 0.000 0.519 111 L N -0.127 121.119 121.223 0.038 0.000 2.131 111 L HA -0.067 4.268 4.340 -0.009 0.000 0.210 111 L C 2.772 179.699 176.870 0.096 0.000 1.092 111 L CA 1.585 56.462 54.840 0.062 0.000 0.759 111 L CB -0.244 41.847 42.059 0.053 0.000 0.903 111 L HN 0.651 nan 8.230 nan 0.000 0.435 112 E N 0.038 120.280 120.200 0.071 0.000 2.017 112 E HA -0.195 4.150 4.350 -0.009 0.000 0.193 112 E C 2.343 179.095 176.600 0.253 0.000 0.997 112 E CA 1.738 58.215 56.400 0.127 0.000 0.804 112 E CB -0.319 29.328 29.700 -0.089 0.000 0.757 112 E HN 0.468 nan 8.360 nan 0.000 0.448 113 S N 0.252 116.041 115.700 0.148 0.000 2.428 113 S HA -0.116 4.349 4.470 -0.009 0.000 0.230 113 S C 2.005 176.716 174.600 0.184 0.000 1.014 113 S CA 1.010 59.337 58.200 0.211 0.000 0.957 113 S CB -0.089 63.210 63.200 0.165 0.000 0.784 113 S HN 0.263 nan 8.310 nan 0.000 0.499 114 E N 1.630 121.916 120.200 0.143 0.000 2.110 114 E HA -0.112 4.233 4.350 -0.009 0.000 0.193 114 E C 2.161 178.846 176.600 0.142 0.000 0.988 114 E CA 0.947 57.420 56.400 0.121 0.000 0.804 114 E CB -0.470 29.284 29.700 0.089 0.000 0.745 114 E HN 0.687 nan 8.360 nan 0.000 0.458 115 A N 1.196 124.125 122.820 0.183 0.000 1.892 115 A HA -0.205 4.110 4.320 -0.009 0.000 0.218 115 A C 2.187 179.958 177.584 0.313 0.000 1.188 115 A CA 1.383 53.566 52.037 0.244 0.000 0.631 115 A CB -0.722 18.495 19.000 0.361 0.000 0.822 115 A HN 0.310 nan 8.150 nan 0.000 0.447 116 L N -0.867 120.512 121.223 0.260 0.000 2.046 116 L HA -0.166 4.168 4.340 -0.009 0.000 0.208 116 L C 2.580 179.549 176.870 0.166 0.000 1.077 116 L CA 1.095 56.053 54.840 0.196 0.000 0.747 116 L CB -0.622 41.486 42.059 0.082 0.000 0.896 116 L HN 0.377 nan 8.230 nan 0.000 0.432 117 L N -0.458 120.853 121.223 0.146 0.000 2.093 117 L HA -0.198 4.137 4.340 -0.009 0.000 0.208 117 L C 2.505 179.430 176.870 0.093 0.000 1.085 117 L CA 1.151 56.060 54.840 0.114 0.000 0.755 117 L CB -0.346 41.777 42.059 0.106 0.000 0.904 117 L HN 0.225 nan 8.230 nan 0.000 0.435 118 I N 0.076 120.702 120.570 0.092 0.000 2.179 118 I HA -0.286 3.879 4.170 -0.009 0.000 0.242 118 I C 2.851 179.001 176.117 0.054 0.000 1.088 118 I CA 1.223 62.559 61.300 0.061 0.000 1.357 118 I CB -0.484 37.541 38.000 0.043 0.000 1.051 118 I HN 0.196 nan 8.210 nan 0.000 0.409 119 A N 0.912 123.783 122.820 0.084 0.000 1.908 119 A HA -0.188 4.126 4.320 -0.009 0.000 0.218 119 A C 2.278 179.910 177.584 0.079 0.000 1.181 119 A CA 1.596 53.681 52.037 0.080 0.000 0.627 119 A CB -0.866 18.256 19.000 0.204 0.000 0.818 119 A HN 0.406 nan 8.150 nan 0.000 0.445 120 L N -0.990 120.288 121.223 0.091 0.000 2.156 120 L HA -0.140 4.195 4.340 -0.009 0.000 0.208 120 L C 2.291 179.190 176.870 0.050 0.000 1.095 120 L CA 1.549 56.433 54.840 0.073 0.000 0.770 120 L CB -0.441 41.666 42.059 0.080 0.000 0.914 120 L HN 0.486 nan 8.230 nan 0.000 0.439 121 D N -0.041 120.387 120.400 0.046 0.000 2.144 121 D HA -0.152 4.482 4.640 -0.009 0.000 0.199 121 D C 2.208 178.521 176.300 0.023 0.000 0.984 121 D CA 1.304 55.323 54.000 0.031 0.000 0.834 121 D CB -0.019 40.799 40.800 0.030 0.000 0.955 121 D HN 0.193 nan 8.370 nan 0.000 0.465 122 G N -0.051 108.762 108.800 0.021 0.000 2.422 122 G HA2 -0.225 3.730 3.960 -0.009 0.000 0.218 122 G HA3 -0.225 3.730 3.960 -0.009 0.000 0.218 122 G C 1.784 176.693 174.900 0.015 0.000 1.146 122 G CA 0.993 46.100 45.100 0.012 0.000 0.769 122 G HN 0.299 nan 8.290 nan 0.000 0.547 123 V N 0.737 120.666 119.914 0.024 0.000 2.287 123 V HA -0.217 3.898 4.120 -0.009 0.000 0.248 123 V C 2.796 178.900 176.094 0.017 0.000 1.053 123 V CA 2.355 64.669 62.300 0.023 0.000 1.027 123 V CB -0.449 31.394 31.823 0.033 0.000 0.646 123 V HN 0.369 nan 8.190 nan 0.000 0.447 124 K N -0.297 120.112 120.400 0.016 0.000 2.097 124 K HA -0.109 4.206 4.320 -0.009 0.000 0.206 124 K C 2.097 178.702 176.600 0.009 0.000 1.049 124 K CA 1.302 57.595 56.287 0.010 0.000 0.933 124 K CB -0.311 32.194 32.500 0.009 0.000 0.717 124 K HN 0.366 nan 8.250 nan 0.000 0.442 125 L N 1.025 122.254 121.223 0.009 0.000 2.042 125 L HA -0.208 4.127 4.340 -0.009 0.000 0.210 125 L C 2.409 179.283 176.870 0.008 0.000 1.076 125 L CA 1.164 56.009 54.840 0.008 0.000 0.749 125 L CB -0.388 41.674 42.059 0.006 0.000 0.893 125 L HN 0.228 nan 8.230 nan 0.000 0.432 126 E N 0.193 120.398 120.200 0.008 0.000 2.072 126 E HA -0.139 4.206 4.350 -0.009 0.000 0.190 126 E C 2.389 178.995 176.600 0.010 0.000 0.982 126 E CA 0.917 57.322 56.400 0.008 0.000 0.803 126 E CB -0.172 29.533 29.700 0.008 0.000 0.755 126 E HN 0.486 nan 8.360 nan 0.000 0.453 127 L N 0.583 121.812 121.223 0.009 0.000 2.042 127 L HA -0.206 4.129 4.340 -0.009 0.000 0.210 127 L C 2.572 179.447 176.870 0.009 0.000 1.076 127 L CA 1.256 56.101 54.840 0.009 0.000 0.749 127 L CB -0.602 41.461 42.059 0.006 0.000 0.893 127 L HN 0.069 nan 8.230 nan 0.000 0.432 128 A N 0.094 122.919 122.820 0.009 0.000 1.902 128 A HA -0.245 4.070 4.320 -0.009 0.000 0.217 128 A C 2.460 180.053 177.584 0.014 0.000 1.181 128 A CA 1.786 53.829 52.037 0.009 0.000 0.623 128 A CB -0.585 18.420 19.000 0.008 0.000 0.818 128 A HN 0.369 nan 8.150 nan 0.000 0.443 129 R N -0.312 120.197 120.500 0.016 0.000 2.096 129 R HA -0.060 4.275 4.340 -0.009 0.000 0.235 129 R C 1.886 178.203 176.300 0.029 0.000 1.127 129 R CA 1.690 57.803 56.100 0.022 0.000 0.968 129 R CB -0.354 29.956 30.300 0.017 0.000 0.861 129 R HN 0.546 nan 8.270 nan 0.000 0.440 130 I N 0.209 120.792 120.570 0.023 0.000 2.286 130 I HA -0.218 3.947 4.170 -0.009 0.000 0.245 130 I C 2.819 178.954 176.117 0.030 0.000 1.104 130 I CA 0.937 62.252 61.300 0.025 0.000 1.397 130 I CB -0.337 37.673 38.000 0.017 0.000 1.072 130 I HN 0.231 nan 8.210 nan 0.000 0.417 131 R N 1.519 122.032 120.500 0.022 0.000 2.091 131 R HA -0.221 4.114 4.340 -0.009 0.000 0.238 131 R C 2.231 178.545 176.300 0.024 0.000 1.136 131 R CA 1.739 57.850 56.100 0.019 0.000 0.959 131 R CB -0.062 30.244 30.300 0.010 0.000 0.856 131 R HN 0.269 nan 8.270 nan 0.000 0.437 132 K N -0.025 120.392 120.400 0.028 0.000 2.057 132 K HA -0.179 4.136 4.320 -0.009 0.000 0.207 132 K C 1.773 178.412 176.600 0.065 0.000 1.049 132 K CA 1.829 58.135 56.287 0.032 0.000 0.931 132 K CB -0.214 32.307 32.500 0.035 0.000 0.714 132 K HN 0.234 nan 8.250 nan 0.000 0.440 133 D N 0.672 121.134 120.400 0.102 0.000 2.123 133 D HA -0.143 4.491 4.640 -0.009 0.000 0.196 133 D C 1.683 178.080 176.300 0.162 0.000 0.992 133 D CA 1.109 55.222 54.000 0.189 0.000 0.833 133 D CB 0.083 40.961 40.800 0.129 0.000 0.954 133 D HN 0.099 nan 8.370 nan 0.000 0.455 134 I N 0.451 121.071 120.570 0.083 0.000 2.179 134 I HA -0.147 4.018 4.170 -0.009 0.000 0.242 134 I C 1.367 177.503 176.117 0.031 0.000 1.088 134 I CA 0.764 62.099 61.300 0.057 0.000 1.357 134 I CB -0.305 37.715 38.000 0.033 0.000 1.051 134 I HN 0.111 nan 8.210 nan 0.000 0.409 138 G N -0.244 108.614 108.800 0.096 0.000 2.510 138 G HA2 0.246 4.201 3.960 -0.009 0.000 0.280 138 G HA3 0.246 4.201 3.960 -0.009 0.000 0.280 138 G C -0.864 174.055 174.900 0.032 0.000 1.386 138 G CA -0.224 44.913 45.100 0.061 0.000 1.047 138 G HN -0.011 nan 8.290 nan 0.000 0.527 139 D N 0.473 120.887 120.400 0.023 0.000 2.382 139 D HA 0.152 4.787 4.640 -0.009 0.000 0.259 139 D C -0.534 175.768 176.300 0.003 0.000 1.224 139 D CA -1.485 52.522 54.000 0.013 0.000 0.894 139 D CB 1.455 42.262 40.800 0.012 0.000 1.127 139 D HN 0.046 nan 8.370 nan 0.000 0.487 140 P HA -0.079 nan 4.420 nan 0.000 0.222 140 P C 0.445 177.741 177.300 -0.008 0.000 1.147 140 P CA 0.709 63.803 63.100 -0.011 0.000 0.790 140 P CB 0.246 31.938 31.700 -0.014 0.000 0.780 141 R N 0.000 120.498 120.500 -0.003 0.000 2.786 141 R HA 0.000 4.335 4.340 -0.009 0.000 0.208 141 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 141 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535