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 3gjr_1_A DATA FIRST_RESID 34 DATA SEQUENCE DNSYKMDYPE MGLCIIINNK NFHKSTGMTS RSGTDVDAAN LRETFRNLKY DATA SEQUENCE EVRNKNDLTR EEIVELMRDV SKEDHSKRSS FVCVLLSHGE EGIIFGTNGP DATA SEQUENCE VDLKKITNFF RGDRCRSLTG KPKLFIIQAC RGTELDCGIE T 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 34 D HA 0.000 nan 4.640 nan 0.000 0.175 34 D C 0.000 176.260 176.300 -0.066 0.000 2.045 34 D CA 0.000 53.978 54.000 -0.037 0.000 0.868 34 D CB 0.000 40.781 40.800 -0.032 0.000 0.688 35 N N -0.222 118.443 118.700 -0.058 0.000 2.336 35 N HA 0.066 4.807 4.740 0.002 0.000 0.189 35 N C -0.325 175.128 175.510 -0.096 0.000 1.113 35 N CA 0.083 53.089 53.050 -0.072 0.000 0.858 35 N CB 0.636 39.099 38.487 -0.040 0.000 0.970 35 N HN 0.038 nan 8.380 nan 0.000 0.471 36 S N 0.011 115.662 115.700 -0.082 0.000 2.538 36 S HA 0.322 4.794 4.470 0.002 0.000 0.288 36 S C -0.905 173.675 174.600 -0.033 0.000 1.108 36 S CA -0.709 57.460 58.200 -0.051 0.000 0.971 36 S CB 1.080 64.293 63.200 0.021 0.000 1.041 36 S HN 0.073 nan 8.310 nan 0.000 0.483 37 Y N 2.374 122.710 120.300 0.059 0.000 2.683 37 Y HA 0.048 4.600 4.550 0.003 0.000 0.340 37 Y C 1.082 177.036 175.900 0.089 0.000 1.245 37 Y CA 0.400 58.548 58.100 0.080 0.000 1.485 37 Y CB 0.435 38.949 38.460 0.090 0.000 1.328 37 Y HN 0.486 nan 8.280 nan 0.000 0.603 38 K N 3.722 124.304 120.400 0.302 0.000 2.363 38 K HA 0.096 4.418 4.320 0.002 0.000 0.289 38 K C -0.208 176.560 176.600 0.281 0.000 1.063 38 K CA -0.132 56.279 56.287 0.207 0.000 0.967 38 K CB 0.149 32.741 32.500 0.155 0.000 0.987 38 K HN 0.663 nan 8.250 nan 0.000 0.473 39 M N 3.675 123.387 119.600 0.188 0.000 2.496 39 M HA 0.014 4.495 4.480 0.002 0.000 0.330 39 M C -0.094 176.283 176.300 0.129 0.000 1.133 39 M CA 0.061 55.472 55.300 0.185 0.000 0.964 39 M CB 0.330 33.009 32.600 0.132 0.000 1.401 39 M HN 0.592 nan 8.290 nan 0.000 0.520 40 D N -0.587 119.852 120.400 0.065 0.000 2.491 40 D HA 0.020 4.661 4.640 0.002 0.000 0.228 40 D C -0.044 176.241 176.300 -0.025 0.000 1.183 40 D CA -0.251 53.750 54.000 0.002 0.000 0.827 40 D CB -0.318 40.457 40.800 -0.043 0.000 0.989 40 D HN 0.122 nan 8.370 nan 0.000 0.494 41 Y N 0.875 121.179 120.300 0.006 0.000 2.296 41 Y HA 0.175 4.726 4.550 0.001 0.000 0.343 41 Y C -0.819 175.076 175.900 -0.008 0.000 1.292 41 Y CA -1.604 56.500 58.100 0.006 0.000 1.490 41 Y CB 0.112 38.580 38.460 0.013 0.000 1.359 41 Y HN -0.136 nan 8.280 nan 0.000 0.599 42 P HA -0.145 nan 4.420 nan 0.000 0.217 42 P C -0.805 176.528 177.300 0.055 0.000 1.148 42 P CA 1.635 64.786 63.100 0.085 0.000 0.828 42 P CB 0.299 32.046 31.700 0.078 0.000 0.783 43 E N -2.187 118.050 120.200 0.061 0.000 2.288 43 E HA 0.265 4.617 4.350 0.002 0.000 0.268 43 E C 0.664 177.227 176.600 -0.060 0.000 0.885 43 E CA -0.727 55.666 56.400 -0.010 0.000 0.767 43 E CB 1.218 30.909 29.700 -0.014 0.000 1.220 43 E HN -0.196 nan 8.360 nan 0.000 0.427 44 M N 0.872 120.358 119.600 -0.190 0.000 2.254 44 M HA 0.098 4.579 4.480 0.002 0.000 0.265 44 M C 0.852 176.917 176.300 -0.392 0.000 1.066 44 M CA 1.324 56.388 55.300 -0.394 0.000 1.123 44 M CB -0.807 31.312 32.600 -0.802 0.000 1.388 44 M HN 0.827 nan 8.290 nan 0.000 0.425 45 G N -0.275 108.378 108.800 -0.245 0.000 2.343 45 G HA2 0.020 3.981 3.960 0.002 0.000 0.465 45 G HA3 0.020 3.981 3.960 0.002 0.000 0.465 45 G C -1.161 173.813 174.900 0.123 0.000 1.282 45 G CA -1.020 44.083 45.100 0.004 0.000 0.996 45 G HN 0.226 nan 8.290 nan 0.000 0.521 46 L N -0.932 120.416 121.223 0.208 0.000 2.421 46 L HA 0.647 4.989 4.340 0.002 0.000 0.263 46 L C 0.532 177.320 176.870 -0.137 0.000 1.122 46 L CA -0.650 54.261 54.840 0.118 0.000 0.804 46 L CB 1.694 43.904 42.059 0.253 0.000 1.150 46 L HN 0.776 nan 8.230 nan 0.000 0.457 47 C N 3.930 123.092 119.300 -0.230 0.000 3.123 47 C HA 0.421 4.882 4.460 0.002 0.000 0.284 47 C C -0.240 174.508 174.990 -0.404 0.000 1.076 47 C CA -0.709 57.985 59.018 -0.539 0.000 1.416 47 C CB -0.704 26.694 27.740 -0.570 0.000 1.841 47 C HN 0.495 nan 8.230 nan 0.000 0.501 48 I N 6.033 126.338 120.570 -0.442 0.000 2.379 48 I HA 0.307 4.478 4.170 0.002 0.000 0.290 48 I C 0.313 176.295 176.117 -0.226 0.000 1.063 48 I CA 0.023 61.191 61.300 -0.219 0.000 1.351 48 I CB 0.661 38.620 38.000 -0.069 0.000 1.410 48 I HN 0.529 nan 8.210 nan 0.000 0.505 49 I N 7.501 127.986 120.570 -0.143 0.000 2.355 49 I HA 0.369 4.541 4.170 0.002 0.000 0.288 49 I C 0.067 176.156 176.117 -0.047 0.000 0.999 49 I CA -0.393 60.841 61.300 -0.111 0.000 1.163 49 I CB 1.427 39.372 38.000 -0.093 0.000 1.316 49 I HN 0.308 nan 8.210 nan 0.000 0.454 50 I N 5.772 126.329 120.570 -0.022 0.000 2.307 50 I HA 0.192 4.363 4.170 0.002 0.000 0.289 50 I C -0.151 175.971 176.117 0.009 0.000 1.021 50 I CA -0.273 61.032 61.300 0.007 0.000 1.224 50 I CB 0.972 38.996 38.000 0.041 0.000 1.376 50 I HN 0.529 nan 8.210 nan 0.000 0.470 51 N N 6.028 124.725 118.700 -0.004 0.000 2.707 51 N HA 0.216 4.957 4.740 0.002 0.000 0.235 51 N C -0.932 174.560 175.510 -0.031 0.000 1.028 51 N CA -0.454 52.593 53.050 -0.006 0.000 0.906 51 N CB 0.423 38.903 38.487 -0.011 0.000 1.131 51 N HN 0.340 nan 8.380 nan 0.000 0.509 52 N N 2.178 120.864 118.700 -0.023 0.000 2.420 52 N HA 0.126 4.867 4.740 0.002 0.000 0.249 52 N C 0.617 176.043 175.510 -0.139 0.000 1.033 52 N CA -0.065 52.893 53.050 -0.153 0.000 0.944 52 N CB 1.678 40.079 38.487 -0.144 0.000 1.113 52 N HN 0.592 nan 8.380 nan 0.000 0.502 53 K N 1.820 122.103 120.400 -0.196 0.000 2.306 53 K HA 0.204 4.525 4.320 0.002 0.000 0.200 53 K C -0.464 176.121 176.600 -0.025 0.000 1.083 53 K CA 0.340 56.606 56.287 -0.036 0.000 0.959 53 K CB 0.450 32.939 32.500 -0.018 0.000 0.994 53 K HN 0.358 nan 8.250 nan 0.000 0.492 54 N N 0.979 119.544 118.700 -0.226 0.000 2.417 54 N HA 0.220 4.961 4.740 0.002 0.000 0.274 54 N C -1.384 173.948 175.510 -0.297 0.000 0.987 54 N CA -0.277 52.710 53.050 -0.105 0.000 0.912 54 N CB 1.189 39.641 38.487 -0.058 0.000 1.177 54 N HN -0.062 nan 8.380 nan 0.000 0.490 55 F N 0.295 120.287 119.950 0.070 0.000 2.458 55 F HA 0.219 4.747 4.527 0.002 0.000 0.330 55 F C 1.305 177.155 175.800 0.084 0.000 1.082 55 F CA -0.845 57.213 58.000 0.095 0.000 0.995 55 F CB 0.639 39.700 39.000 0.102 0.000 1.170 55 F HN 0.341 nan 8.300 nan 0.000 0.478 56 H N 3.532 122.710 119.070 0.181 0.000 3.115 56 H HA -0.056 4.502 4.556 0.002 0.000 0.324 56 H C 1.232 176.619 175.328 0.099 0.000 1.007 56 H CA 0.550 56.664 56.048 0.110 0.000 1.385 56 H CB 0.907 30.728 29.762 0.097 0.000 1.351 56 H HN 0.539 nan 8.280 nan 0.000 0.592 57 K N 3.052 123.464 120.400 0.020 0.000 2.089 57 K HA -0.181 4.140 4.320 0.002 0.000 0.210 57 K C 2.104 178.826 176.600 0.203 0.000 1.048 57 K CA 1.717 58.057 56.287 0.089 0.000 0.926 57 K CB -0.370 32.125 32.500 -0.009 0.000 0.714 57 K HN 0.750 nan 8.250 nan 0.000 0.448 58 S N -0.154 115.807 115.700 0.436 0.000 2.383 58 S HA -0.174 4.298 4.470 0.002 0.000 0.229 58 S C 2.070 176.732 174.600 0.104 0.000 1.030 58 S CA 2.063 60.387 58.200 0.206 0.000 1.002 58 S CB -1.184 62.061 63.200 0.076 0.000 0.829 58 S HN 0.523 nan 8.310 nan 0.000 0.467 59 T N -1.181 113.450 114.554 0.127 0.000 2.881 59 T HA 0.210 4.561 4.350 0.002 0.000 0.270 59 T C 1.715 176.379 174.700 -0.060 0.000 1.068 59 T CA 1.123 63.244 62.100 0.035 0.000 1.131 59 T CB -1.352 67.555 68.868 0.064 0.000 0.871 59 T HN 1.463 nan 8.240 nan 0.000 0.479 60 G N 1.518 110.301 108.800 -0.027 0.000 2.246 60 G HA2 -0.230 3.732 3.960 0.002 0.000 0.273 60 G HA3 -0.230 3.732 3.960 0.002 0.000 0.273 60 G C -0.123 174.668 174.900 -0.181 0.000 1.055 60 G CA 0.357 45.410 45.100 -0.078 0.000 0.851 60 G HN 0.632 nan 8.290 nan 0.000 0.500 61 M N 1.764 121.233 119.600 -0.218 0.000 2.167 61 M HA 0.325 4.806 4.480 0.002 0.000 0.333 61 M C 0.943 177.134 176.300 -0.183 0.000 1.030 61 M CA -0.442 54.595 55.300 -0.438 0.000 0.963 61 M CB 1.617 33.678 32.600 -0.898 0.000 1.589 61 M HN 0.364 nan 8.290 nan 0.000 0.431 62 T N 0.280 114.757 114.554 -0.128 0.000 2.937 62 T HA 0.153 4.505 4.350 0.002 0.000 0.316 62 T C 0.492 175.307 174.700 0.192 0.000 1.079 62 T CA -0.654 61.468 62.100 0.036 0.000 1.131 62 T CB 0.405 69.288 68.868 0.024 0.000 1.000 62 T HN 0.592 nan 8.240 nan 0.000 0.549 63 S N 1.635 117.447 115.700 0.187 0.000 2.560 63 S HA 0.098 4.570 4.470 0.002 0.000 0.284 63 S C 0.969 175.677 174.600 0.180 0.000 1.327 63 S CA -0.551 57.792 58.200 0.238 0.000 1.055 63 S CB 0.106 63.391 63.200 0.141 0.000 0.868 63 S HN 0.573 nan 8.310 nan 0.000 0.506 64 R N 2.301 122.913 120.500 0.186 0.000 4.556 64 R HA 0.071 4.413 4.340 0.002 0.000 0.197 64 R C 0.409 176.734 176.300 0.043 0.000 1.791 64 R CA -0.190 55.941 56.100 0.052 0.000 1.526 64 R CB -0.466 29.834 30.300 -0.001 0.000 1.410 64 R HN 0.680 nan 8.270 nan 0.000 0.826 65 S N -0.415 115.311 115.700 0.044 0.000 2.552 65 S HA 0.203 4.675 4.470 0.002 0.000 0.289 65 S C 1.349 175.959 174.600 0.017 0.000 1.304 65 S CA 0.291 58.509 58.200 0.030 0.000 1.063 65 S CB 1.231 64.448 63.200 0.028 0.000 0.848 65 S HN 0.742 nan 8.310 nan 0.000 0.499 66 G N 1.768 110.576 108.800 0.013 0.000 2.213 66 G HA2 -0.302 3.660 3.960 0.002 0.000 0.226 66 G HA3 -0.302 3.660 3.960 0.002 0.000 0.226 66 G C 0.849 175.753 174.900 0.007 0.000 0.992 66 G CA 0.500 45.605 45.100 0.008 0.000 0.632 66 G HN 1.038 nan 8.290 nan 0.000 0.511 67 T N 0.244 114.804 114.554 0.009 0.000 2.915 67 T HA 0.005 4.356 4.350 0.002 0.000 0.269 67 T C 1.936 176.640 174.700 0.006 0.000 1.071 67 T CA 1.997 64.102 62.100 0.008 0.000 1.132 67 T CB -0.312 68.563 68.868 0.013 0.000 0.878 67 T HN 0.397 nan 8.240 nan 0.000 0.479 68 D N 0.546 120.949 120.400 0.005 0.000 2.178 68 D HA -0.040 4.601 4.640 0.002 0.000 0.202 68 D C 2.183 178.485 176.300 0.004 0.000 0.974 68 D CA 0.728 54.730 54.000 0.003 0.000 0.841 68 D CB -0.183 40.618 40.800 0.002 0.000 0.953 68 D HN 0.314 nan 8.370 nan 0.000 0.478 69 V N 1.685 121.601 119.914 0.004 0.000 2.407 69 V HA -0.216 3.905 4.120 0.002 0.000 0.248 69 V C 1.951 178.048 176.094 0.005 0.000 1.055 69 V CA 1.618 63.920 62.300 0.004 0.000 1.049 69 V CB -0.349 31.475 31.823 0.003 0.000 0.662 69 V HN 0.046 nan 8.190 nan 0.000 0.455 70 D N 0.443 120.847 120.400 0.006 0.000 2.097 70 D HA -0.097 4.544 4.640 0.002 0.000 0.197 70 D C 2.289 178.598 176.300 0.014 0.000 0.984 70 D CA 1.687 55.693 54.000 0.010 0.000 0.826 70 D CB -0.429 40.377 40.800 0.010 0.000 0.973 70 D HN 0.406 nan 8.370 nan 0.000 0.460 71 A N 1.130 123.956 122.820 0.010 0.000 1.892 71 A HA -0.143 4.179 4.320 0.002 0.000 0.218 71 A C 2.311 179.903 177.584 0.014 0.000 1.188 71 A CA 2.648 54.691 52.037 0.009 0.000 0.631 71 A CB -0.813 18.188 19.000 0.001 0.000 0.822 71 A HN 0.254 nan 8.150 nan 0.000 0.447 72 A N -0.295 122.532 122.820 0.011 0.000 1.930 72 A HA -0.178 4.144 4.320 0.002 0.000 0.217 72 A C 2.045 179.638 177.584 0.015 0.000 1.175 72 A CA 1.892 53.936 52.037 0.012 0.000 0.627 72 A CB -0.631 18.372 19.000 0.006 0.000 0.815 72 A HN 0.552 nan 8.150 nan 0.000 0.443 73 N N 0.392 119.099 118.700 0.012 0.000 2.058 73 N HA -0.102 4.639 4.740 0.002 0.000 0.191 73 N C 1.641 177.162 175.510 0.018 0.000 1.037 73 N CA 1.701 54.755 53.050 0.006 0.000 0.848 73 N CB -0.479 38.008 38.487 0.001 0.000 1.021 73 N HN 0.471 nan 8.380 nan 0.000 0.422 74 L N 0.501 121.755 121.223 0.051 0.000 2.042 74 L HA -0.126 4.215 4.340 0.002 0.000 0.210 74 L C 2.707 179.685 176.870 0.179 0.000 1.076 74 L CA 1.114 56.038 54.840 0.140 0.000 0.749 74 L CB -0.398 41.749 42.059 0.146 0.000 0.893 74 L HN 0.224 nan 8.230 nan 0.000 0.432 75 R N -0.063 120.495 120.500 0.096 0.000 2.073 75 R HA -0.195 4.147 4.340 0.002 0.000 0.234 75 R C 2.360 178.706 176.300 0.078 0.000 1.134 75 R CA 1.487 57.638 56.100 0.084 0.000 0.952 75 R CB -0.087 30.237 30.300 0.041 0.000 0.850 75 R HN 0.219 nan 8.270 nan 0.000 0.433 76 E N -0.084 120.140 120.200 0.040 0.000 2.031 76 E HA -0.130 4.221 4.350 0.002 0.000 0.193 76 E C 1.918 178.517 176.600 -0.003 0.000 0.994 76 E CA 1.903 58.314 56.400 0.018 0.000 0.800 76 E CB -0.376 29.324 29.700 0.000 0.000 0.752 76 E HN 0.354 nan 8.360 nan 0.000 0.447 77 T N 0.639 115.167 114.554 -0.043 0.000 2.635 77 T HA -0.165 4.186 4.350 0.002 0.000 0.267 77 T C 1.702 176.265 174.700 -0.229 0.000 1.040 77 T CA 1.468 63.470 62.100 -0.164 0.000 1.156 77 T CB -0.461 68.248 68.868 -0.265 0.000 0.863 77 T HN 0.103 nan 8.240 nan 0.000 0.430 78 F N 1.014 120.941 119.950 -0.038 0.000 2.502 78 F HA 0.154 4.682 4.527 0.002 0.000 0.298 78 F C 2.461 178.310 175.800 0.083 0.000 1.111 78 F CA 0.347 58.332 58.000 -0.024 0.000 1.445 78 F CB -0.267 38.647 39.000 -0.143 0.000 1.081 78 F HN -0.010 nan 8.300 nan 0.000 0.558 79 R N 0.459 121.061 120.500 0.169 0.000 2.090 79 R HA -0.120 4.221 4.340 0.002 0.000 0.228 79 R C 1.907 178.260 176.300 0.088 0.000 1.110 79 R CA 1.325 57.500 56.100 0.125 0.000 0.973 79 R CB -0.211 30.133 30.300 0.073 0.000 0.869 79 R HN 0.182 nan 8.270 nan 0.000 0.440 80 N N 0.888 119.616 118.700 0.046 0.000 2.244 80 N HA -0.119 4.622 4.740 0.002 0.000 0.183 80 N C 1.564 177.098 175.510 0.040 0.000 1.016 80 N CA 0.975 54.037 53.050 0.020 0.000 0.866 80 N CB -0.039 38.437 38.487 -0.019 0.000 0.980 80 N HN 0.292 nan 8.380 nan 0.000 0.430 81 L N 0.986 122.259 121.223 0.083 0.000 2.650 81 L HA 0.074 4.415 4.340 0.002 0.000 0.235 81 L C 0.118 177.082 176.870 0.157 0.000 1.149 81 L CA 0.210 55.143 54.840 0.154 0.000 0.887 81 L CB -0.133 42.078 42.059 0.253 0.000 1.021 81 L HN -0.005 nan 8.230 nan 0.000 0.441 82 K N -1.957 118.510 120.400 0.112 0.000 3.291 82 K HA -0.200 4.121 4.320 0.002 0.000 0.290 82 K C -0.753 175.815 176.600 -0.054 0.000 1.235 82 K CA 0.761 57.057 56.287 0.015 0.000 0.848 82 K CB -2.573 29.897 32.500 -0.050 0.000 1.295 82 K HN 0.228 nan 8.250 nan 0.000 0.497 83 Y N 1.175 121.518 120.300 0.071 0.000 2.320 83 Y HA 0.226 4.777 4.550 0.002 0.000 0.324 83 Y C 1.244 177.158 175.900 0.023 0.000 1.190 83 Y CA -0.510 57.620 58.100 0.051 0.000 1.215 83 Y CB 0.923 39.434 38.460 0.084 0.000 1.221 83 Y HN 0.054 nan 8.280 nan 0.000 0.486 84 E N 2.718 122.995 120.200 0.128 0.000 1.941 84 E HA 0.290 4.642 4.350 0.002 0.000 0.275 84 E C -1.312 175.326 176.600 0.063 0.000 1.113 84 E CA -0.333 56.110 56.400 0.072 0.000 0.878 84 E CB 0.246 29.974 29.700 0.045 0.000 1.070 84 E HN 0.410 nan 8.360 nan 0.000 0.399 85 V N 5.175 125.124 119.914 0.057 0.000 2.649 85 V HA 0.283 4.404 4.120 0.002 0.000 0.292 85 V C 0.397 176.490 176.094 -0.002 0.000 1.055 85 V CA -0.114 62.193 62.300 0.011 0.000 1.023 85 V CB 1.100 32.943 31.823 0.033 0.000 0.992 85 V HN 0.638 nan 8.190 nan 0.000 0.480 86 R N 3.212 123.695 120.500 -0.028 0.000 2.507 86 R HA 0.391 4.732 4.340 0.002 0.000 0.298 86 R C -1.163 175.121 176.300 -0.027 0.000 1.087 86 R CA -0.634 55.458 56.100 -0.014 0.000 0.917 86 R CB 1.261 31.562 30.300 0.001 0.000 1.173 86 R HN 0.686 nan 8.270 nan 0.000 0.472 87 N N 2.294 120.984 118.700 -0.017 0.000 2.455 87 N HA 0.238 4.979 4.740 0.002 0.000 0.280 87 N C -0.898 174.604 175.510 -0.012 0.000 1.055 87 N CA -0.304 52.734 53.050 -0.019 0.000 0.961 87 N CB 0.952 39.431 38.487 -0.013 0.000 1.121 87 N HN 0.099 nan 8.380 nan 0.000 0.476 88 K N 1.771 122.163 120.400 -0.013 0.000 2.426 88 K HA 0.415 4.736 4.320 0.002 0.000 0.254 88 K C -1.023 175.568 176.600 -0.015 0.000 0.936 88 K CA -0.671 55.611 56.287 -0.009 0.000 0.801 88 K CB 1.572 34.072 32.500 0.000 0.000 1.139 88 K HN 0.568 nan 8.250 nan 0.000 0.424 89 N N 1.633 120.321 118.700 -0.021 0.000 2.361 89 N HA 0.222 4.964 4.740 0.002 0.000 0.302 89 N C -1.350 174.129 175.510 -0.052 0.000 1.074 89 N CA -0.635 52.394 53.050 -0.035 0.000 0.850 89 N CB 1.004 39.471 38.487 -0.033 0.000 1.228 89 N HN 0.401 nan 8.380 nan 0.000 0.491 90 D N 1.179 121.527 120.400 -0.087 0.000 3.038 90 D HA -0.186 4.456 4.640 0.002 0.000 0.229 90 D C -0.838 175.414 176.300 -0.081 0.000 1.182 90 D CA 0.827 54.748 54.000 -0.131 0.000 0.852 90 D CB -0.588 40.133 40.800 -0.130 0.000 0.932 90 D HN 0.392 nan 8.370 nan 0.000 0.406 91 L N 0.762 121.951 121.223 -0.056 0.000 2.322 91 L HA 0.354 4.696 4.340 0.002 0.000 0.279 91 L C 1.616 178.490 176.870 0.006 0.000 1.036 91 L CA -0.729 54.103 54.840 -0.014 0.000 0.807 91 L CB 1.568 43.632 42.059 0.009 0.000 1.226 91 L HN 0.144 nan 8.230 nan 0.000 0.433 92 T N -1.739 112.830 114.554 0.024 0.000 2.788 92 T HA 0.157 4.508 4.350 0.002 0.000 0.287 92 T C 1.278 176.016 174.700 0.063 0.000 1.007 92 T CA -0.664 61.467 62.100 0.052 0.000 1.005 92 T CB 0.872 69.769 68.868 0.049 0.000 1.012 92 T HN 0.780 nan 8.240 nan 0.000 0.530 93 R N 0.749 121.296 120.500 0.079 0.000 2.117 93 R HA -0.193 4.148 4.340 0.002 0.000 0.243 93 R C 1.438 177.771 176.300 0.055 0.000 1.143 93 R CA 1.930 58.072 56.100 0.069 0.000 0.968 93 R CB -0.649 29.686 30.300 0.058 0.000 0.863 93 R HN 0.716 nan 8.270 nan 0.000 0.444 94 E N 1.274 121.501 120.200 0.046 0.000 2.046 94 E HA -0.105 4.247 4.350 0.002 0.000 0.190 94 E C 1.909 178.528 176.600 0.032 0.000 0.982 94 E CA 1.576 57.999 56.400 0.038 0.000 0.800 94 E CB -0.086 29.631 29.700 0.029 0.000 0.756 94 E HN 0.543 nan 8.360 nan 0.000 0.449 95 E N 0.315 120.533 120.200 0.028 0.000 2.204 95 E HA -0.146 4.205 4.350 0.002 0.000 0.195 95 E C 1.984 178.598 176.600 0.023 0.000 0.990 95 E CA 0.662 57.073 56.400 0.019 0.000 0.821 95 E CB -0.122 29.587 29.700 0.016 0.000 0.750 95 E HN 0.301 nan 8.360 nan 0.000 0.477 96 I N 0.471 121.067 120.570 0.044 0.000 2.252 96 I HA -0.234 3.937 4.170 0.002 0.000 0.245 96 I C 2.282 178.435 176.117 0.060 0.000 1.102 96 I CA 0.709 62.047 61.300 0.064 0.000 1.385 96 I CB -0.142 37.910 38.000 0.088 0.000 1.064 96 I HN -0.002 nan 8.210 nan 0.000 0.414 97 V N 1.783 121.734 119.914 0.061 0.000 2.237 97 V HA -0.284 3.837 4.120 0.002 0.000 0.245 97 V C 2.513 178.539 176.094 -0.114 0.000 1.046 97 V CA 2.364 64.702 62.300 0.063 0.000 1.007 97 V CB -0.998 30.901 31.823 0.127 0.000 0.638 97 V HN 0.582 nan 8.190 nan 0.000 0.445 98 E N 0.642 120.797 120.200 -0.076 0.000 2.118 98 E HA -0.282 4.069 4.350 0.002 0.000 0.195 98 E C 2.208 178.718 176.600 -0.151 0.000 0.992 98 E CA 1.776 58.101 56.400 -0.124 0.000 0.804 98 E CB -0.532 29.134 29.700 -0.057 0.000 0.741 98 E HN 0.486 nan 8.360 nan 0.000 0.458 99 L N 0.722 121.895 121.223 -0.084 0.000 2.017 99 L HA -0.146 4.195 4.340 0.002 0.000 0.208 99 L C 2.396 179.225 176.870 -0.067 0.000 1.073 99 L CA 1.841 56.654 54.840 -0.044 0.000 0.745 99 L CB -0.354 41.714 42.059 0.015 0.000 0.894 99 L HN 0.115 nan 8.230 nan 0.000 0.432 100 M N -0.655 118.885 119.600 -0.098 0.000 2.175 100 M HA -0.166 4.315 4.480 0.002 0.000 0.264 100 M C 2.456 178.390 176.300 -0.610 0.000 1.063 100 M CA 1.515 56.751 55.300 -0.106 0.000 1.119 100 M CB -1.332 31.309 32.600 0.067 0.000 1.377 100 M HN 0.382 nan 8.290 nan 0.000 0.415 101 R N 0.627 120.521 120.500 -1.010 0.000 2.073 101 R HA -0.164 4.178 4.340 0.002 0.000 0.234 101 R C 1.495 177.504 176.300 -0.485 0.000 1.134 101 R CA 1.719 57.132 56.100 -1.145 0.000 0.952 101 R CB -0.107 29.682 30.300 -0.851 0.000 0.850 101 R HN 0.313 nan 8.270 nan 0.000 0.433 102 D N -0.027 120.199 120.400 -0.291 0.000 2.178 102 D HA -0.113 4.528 4.640 0.002 0.000 0.202 102 D C 1.952 178.195 176.300 -0.095 0.000 0.974 102 D CA 0.990 54.900 54.000 -0.150 0.000 0.841 102 D CB -0.010 40.734 40.800 -0.092 0.000 0.953 102 D HN 0.123 nan 8.370 nan 0.000 0.478 103 V N 1.521 121.399 119.914 -0.060 0.000 2.358 103 V HA -0.207 3.915 4.120 0.002 0.000 0.246 103 V C 2.660 178.819 176.094 0.107 0.000 1.047 103 V CA 1.899 64.253 62.300 0.091 0.000 1.035 103 V CB -0.624 31.360 31.823 0.267 0.000 0.658 103 V HN 0.262 nan 8.190 nan 0.000 0.452 104 S N -0.089 115.494 115.700 -0.195 0.000 2.447 104 S HA -0.184 4.287 4.470 0.002 0.000 0.233 104 S C 1.755 176.289 174.600 -0.109 0.000 1.006 104 S CA 1.195 59.181 58.200 -0.357 0.000 0.957 104 S CB -0.363 62.348 63.200 -0.815 0.000 0.773 104 S HN 0.464 nan 8.310 nan 0.000 0.507 105 K N 1.437 121.777 120.400 -0.100 0.000 2.458 105 K HA 0.315 4.636 4.320 0.002 0.000 0.194 105 K C 0.551 177.132 176.600 -0.032 0.000 1.024 105 K CA 0.055 56.307 56.287 -0.057 0.000 1.108 105 K CB 0.102 32.557 32.500 -0.075 0.000 0.846 105 K HN 0.575 nan 8.250 nan 0.000 0.518 106 E N 0.343 120.532 120.200 -0.018 0.000 2.312 106 E HA 0.010 4.361 4.350 0.002 0.000 0.259 106 E C -0.762 175.753 176.600 -0.141 0.000 1.122 106 E CA -0.389 55.935 56.400 -0.128 0.000 0.922 106 E CB 0.716 30.253 29.700 -0.271 0.000 1.109 106 E HN -0.013 nan 8.360 nan 0.000 0.442 107 D N 0.875 121.163 120.400 -0.187 0.000 2.411 107 D HA 0.041 4.683 4.640 0.002 0.000 0.225 107 D C -0.086 176.101 176.300 -0.188 0.000 1.156 107 D CA 0.024 53.959 54.000 -0.109 0.000 0.874 107 D CB 0.156 40.917 40.800 -0.064 0.000 1.034 107 D HN 0.443 nan 8.370 nan 0.000 0.502 108 H N 2.098 121.155 119.070 -0.022 0.000 2.524 108 H HA 0.071 4.629 4.556 0.003 0.000 0.280 108 H C 1.569 176.850 175.328 -0.078 0.000 1.018 108 H CA -0.078 55.949 56.048 -0.036 0.000 1.165 108 H CB 0.574 30.316 29.762 -0.033 0.000 1.411 108 H HN 0.315 nan 8.280 nan 0.000 0.569 109 S N 1.290 117.007 115.700 0.028 0.000 2.378 109 S HA -0.203 4.268 4.470 0.002 0.000 0.229 109 S C 1.838 176.427 174.600 -0.018 0.000 1.052 109 S CA 1.510 59.715 58.200 0.009 0.000 1.084 109 S CB -0.059 63.164 63.200 0.038 0.000 0.950 109 S HN 0.469 nan 8.310 nan 0.000 0.440 110 K N 0.567 120.975 120.400 0.014 0.000 2.525 110 K HA 0.106 4.427 4.320 0.002 0.000 0.192 110 K C 0.235 176.836 176.600 0.001 0.000 1.029 110 K CA 0.298 56.625 56.287 0.067 0.000 1.029 110 K CB 0.155 32.691 32.500 0.059 0.000 0.814 110 K HN 0.233 nan 8.250 nan 0.000 0.503 111 R N -0.282 120.141 120.500 -0.128 0.000 2.460 111 R HA 0.213 4.554 4.340 0.002 0.000 0.303 111 R C 0.633 176.705 176.300 -0.381 0.000 0.968 111 R CA -0.321 55.698 56.100 -0.135 0.000 0.889 111 R CB 1.609 31.922 30.300 0.023 0.000 1.123 111 R HN -0.078 nan 8.270 nan 0.000 0.455 112 S N 0.487 116.057 115.700 -0.218 0.000 2.383 112 S HA -0.089 4.383 4.470 0.002 0.000 0.227 112 S C 0.777 175.306 174.600 -0.118 0.000 1.026 112 S CA 1.290 59.398 58.200 -0.154 0.000 0.981 112 S CB 0.066 63.328 63.200 0.104 0.000 0.818 112 S HN 0.810 nan 8.310 nan 0.000 0.472 113 S N -0.808 114.861 115.700 -0.051 0.000 2.843 113 S HA 0.742 5.213 4.470 0.002 0.000 0.301 113 S C -1.534 173.132 174.600 0.109 0.000 1.206 113 S CA -0.916 57.283 58.200 -0.003 0.000 0.875 113 S CB 1.357 64.569 63.200 0.021 0.000 1.248 113 S HN 0.171 nan 8.310 nan 0.000 0.555 114 F N 0.135 120.002 119.950 -0.139 0.000 2.608 114 F HA 0.778 5.306 4.527 0.002 0.000 0.309 114 F C -1.848 173.719 175.800 -0.388 0.000 1.103 114 F CA -0.523 57.332 58.000 -0.241 0.000 0.954 114 F CB 1.934 40.682 39.000 -0.421 0.000 1.267 114 F HN 0.618 nan 8.300 nan 0.000 0.444 115 V N 4.159 123.198 119.914 -1.458 0.000 2.841 115 V HA 0.570 4.691 4.120 0.002 0.000 0.310 115 V C -1.302 173.828 176.094 -1.607 0.000 1.090 115 V CA -0.932 60.556 62.300 -1.353 0.000 0.930 115 V CB 1.794 32.916 31.823 -1.168 0.000 1.014 115 V HN 1.026 nan 8.190 nan 0.000 0.425 116 C N 5.141 123.702 119.300 -1.231 0.000 2.551 116 C HA 0.853 5.314 4.460 0.002 0.000 0.332 116 C C -0.930 173.780 174.990 -0.467 0.000 1.139 116 C CA -0.152 58.392 59.018 -0.791 0.000 1.328 116 C CB 0.816 28.185 27.740 -0.618 0.000 1.903 116 C HN 0.739 nan 8.230 nan 0.000 0.459 117 V N 6.868 126.596 119.914 -0.311 0.000 2.495 117 V HA 0.548 4.669 4.120 0.002 0.000 0.298 117 V C -0.363 175.701 176.094 -0.050 0.000 1.031 117 V CA -0.436 61.763 62.300 -0.168 0.000 0.871 117 V CB 1.714 33.427 31.823 -0.182 0.000 0.988 117 V HN 0.787 nan 8.190 nan 0.000 0.432 118 L N 5.947 127.180 121.223 0.016 0.000 2.319 118 L HA 0.588 4.930 4.340 0.002 0.000 0.281 118 L C -0.902 176.002 176.870 0.057 0.000 1.005 118 L CA -0.351 54.524 54.840 0.058 0.000 0.828 118 L CB 1.453 43.574 42.059 0.104 0.000 1.227 118 L HN 0.420 nan 8.230 nan 0.000 0.415 119 L N 3.289 124.545 121.223 0.054 0.000 2.294 119 L HA 0.717 5.059 4.340 0.002 0.000 0.283 119 L C 0.028 176.955 176.870 0.094 0.000 1.015 119 L CA -0.025 54.847 54.840 0.053 0.000 0.831 119 L CB 1.562 43.638 42.059 0.029 0.000 1.217 119 L HN 0.712 nan 8.230 nan 0.000 0.420 120 S N 0.652 116.415 115.700 0.105 0.000 2.636 120 S HA 0.356 4.827 4.470 0.002 0.000 0.266 120 S C -1.327 173.322 174.600 0.082 0.000 1.116 120 S CA -0.752 57.568 58.200 0.199 0.000 0.893 120 S CB 0.958 64.362 63.200 0.341 0.000 1.171 120 S HN 0.601 nan 8.310 nan 0.000 0.482 121 H N 0.022 119.185 119.070 0.155 0.000 2.546 121 H HA 0.671 5.229 4.556 0.002 0.000 0.365 121 H C 0.637 176.129 175.328 0.273 0.000 1.220 121 H CA 0.782 56.823 56.048 -0.011 0.000 1.386 121 H CB 1.095 30.579 29.762 -0.463 0.000 1.510 121 H HN 0.961 nan 8.280 nan 0.000 0.591 122 G N 0.079 109.131 108.800 0.421 0.000 2.495 122 G HA2 0.424 4.385 3.960 0.002 0.000 0.294 122 G HA3 0.424 4.385 3.960 0.002 0.000 0.294 122 G C -1.410 173.674 174.900 0.307 0.000 1.397 122 G CA -0.678 44.680 45.100 0.431 0.000 0.790 122 G HN 0.519 nan 8.290 nan 0.000 0.486 123 E N -0.907 119.418 120.200 0.209 0.000 2.456 123 E HA 0.407 4.759 4.350 0.002 0.000 0.276 123 E C -1.205 175.435 176.600 0.065 0.000 0.981 123 E CA -1.041 55.438 56.400 0.132 0.000 0.814 123 E CB 2.180 31.967 29.700 0.144 0.000 1.382 123 E HN 0.425 nan 8.360 nan 0.000 0.459 124 E N 0.286 120.512 120.200 0.044 0.000 2.585 124 E HA 0.080 4.432 4.350 0.002 0.000 0.252 124 E C 0.693 177.296 176.600 0.004 0.000 0.981 124 E CA 1.693 58.106 56.400 0.022 0.000 0.943 124 E CB -0.159 29.550 29.700 0.016 0.000 0.923 124 E HN 0.717 nan 8.360 nan 0.000 0.486 125 G N 4.014 112.814 108.800 -0.001 0.000 2.166 125 G HA2 -0.284 3.677 3.960 0.002 0.000 0.260 125 G HA3 -0.284 3.677 3.960 0.002 0.000 0.260 125 G C 0.258 175.136 174.900 -0.037 0.000 0.986 125 G CA 0.515 45.603 45.100 -0.020 0.000 0.683 125 G HN 0.504 nan 8.290 nan 0.000 0.527 126 I N -0.298 120.252 120.570 -0.033 0.000 2.582 126 I HA 0.624 4.796 4.170 0.002 0.000 0.292 126 I C -0.719 175.362 176.117 -0.060 0.000 1.066 126 I CA -1.232 60.014 61.300 -0.091 0.000 1.053 126 I CB 1.929 39.830 38.000 -0.165 0.000 1.241 126 I HN 0.034 nan 8.210 nan 0.000 0.421 127 I N 5.823 126.340 120.570 -0.087 0.000 2.509 127 I HA 0.466 4.638 4.170 0.002 0.000 0.293 127 I C -1.316 174.772 176.117 -0.049 0.000 1.020 127 I CA -0.273 61.041 61.300 0.024 0.000 1.088 127 I CB 1.406 39.449 38.000 0.073 0.000 1.267 127 I HN 0.203 nan 8.210 nan 0.000 0.430 128 F N 5.546 125.594 119.950 0.163 0.000 2.411 128 F HA 0.634 5.162 4.527 0.003 0.000 0.350 128 F C 1.116 177.097 175.800 0.300 0.000 1.114 128 F CA 0.076 58.209 58.000 0.222 0.000 1.135 128 F CB 1.339 40.481 39.000 0.237 0.000 1.120 128 F HN 0.569 nan 8.300 nan 0.000 0.495 129 G N 0.585 109.610 108.800 0.375 0.000 2.580 129 G HA2 0.303 4.264 3.960 0.002 0.000 0.278 129 G HA3 0.303 4.264 3.960 0.002 0.000 0.278 129 G C 0.879 175.996 174.900 0.361 0.000 1.212 129 G CA -0.040 45.224 45.100 0.275 0.000 0.939 129 G HN 0.691 nan 8.290 nan 0.000 0.513 130 T N -1.791 112.841 114.554 0.131 0.000 2.962 130 T HA -0.148 4.203 4.350 0.002 0.000 0.270 130 T C 1.456 176.321 174.700 0.274 0.000 1.088 130 T CA 1.517 63.647 62.100 0.051 0.000 1.127 130 T CB -0.148 68.640 68.868 -0.133 0.000 0.883 130 T HN 0.573 nan 8.240 nan 0.000 0.493 131 N N 1.148 119.991 118.700 0.238 0.000 2.184 131 N HA 0.373 5.114 4.740 0.002 0.000 0.206 131 N C 0.614 176.241 175.510 0.196 0.000 1.151 131 N CA 0.245 53.411 53.050 0.194 0.000 0.878 131 N CB 0.795 39.342 38.487 0.100 0.000 1.014 131 N HN 0.640 nan 8.380 nan 0.000 0.512 132 G N 0.281 109.265 108.800 0.307 0.000 2.321 132 G HA2 0.245 4.207 3.960 0.002 0.000 0.298 132 G HA3 0.245 4.207 3.960 0.002 0.000 0.298 132 G C -3.549 171.460 174.900 0.182 0.000 1.385 132 G CA -0.899 44.383 45.100 0.304 0.000 0.856 132 G HN -0.012 nan 8.290 nan 0.000 0.584 133 P HA 0.539 nan 4.420 nan 0.000 0.274 133 P C -0.703 176.425 177.300 -0.287 0.000 1.231 133 P CA -0.274 62.408 63.100 -0.697 0.000 0.790 133 P CB 1.965 33.174 31.700 -0.818 0.000 0.951 134 V N 2.188 121.942 119.914 -0.267 0.000 2.686 134 V HA 0.198 4.320 4.120 0.002 0.000 0.306 134 V C -0.231 175.796 176.094 -0.111 0.000 1.065 134 V CA -0.648 61.584 62.300 -0.113 0.000 0.894 134 V CB 1.961 33.769 31.823 -0.026 0.000 1.004 134 V HN 0.471 nan 8.190 nan 0.000 0.424 135 D N 3.010 123.362 120.400 -0.080 0.000 2.390 135 D HA 0.236 4.877 4.640 0.002 0.000 0.249 135 D C 1.175 177.445 176.300 -0.050 0.000 1.144 135 D CA 0.053 54.010 54.000 -0.072 0.000 0.880 135 D CB 1.843 42.603 40.800 -0.067 0.000 1.182 135 D HN 0.375 nan 8.370 nan 0.000 0.451 136 L N 2.263 123.455 121.223 -0.052 0.000 2.131 136 L HA -0.225 4.116 4.340 0.002 0.000 0.210 136 L C 2.209 179.029 176.870 -0.083 0.000 1.092 136 L CA 1.118 55.927 54.840 -0.050 0.000 0.759 136 L CB -0.184 41.844 42.059 -0.053 0.000 0.903 136 L HN 0.264 nan 8.230 nan 0.000 0.435 137 K N 0.748 121.096 120.400 -0.087 0.000 2.026 137 K HA -0.227 4.094 4.320 0.002 0.000 0.208 137 K C 2.062 178.585 176.600 -0.128 0.000 1.048 137 K CA 1.493 57.715 56.287 -0.108 0.000 0.929 137 K CB -0.156 32.288 32.500 -0.094 0.000 0.713 137 K HN 0.046 nan 8.250 nan 0.000 0.439 138 K N 0.114 120.449 120.400 -0.110 0.000 2.152 138 K HA -0.124 4.197 4.320 0.002 0.000 0.206 138 K C 1.858 178.386 176.600 -0.121 0.000 1.048 138 K CA 1.527 57.725 56.287 -0.148 0.000 0.933 138 K CB -0.099 32.357 32.500 -0.072 0.000 0.721 138 K HN 0.140 nan 8.250 nan 0.000 0.447 139 I N 0.605 121.197 120.570 0.036 0.000 2.162 139 I HA -0.237 3.935 4.170 0.002 0.000 0.238 139 I C 2.442 178.703 176.117 0.241 0.000 1.076 139 I CA 1.616 63.063 61.300 0.244 0.000 1.353 139 I CB -0.728 37.390 38.000 0.197 0.000 1.063 139 I HN 0.340 nan 8.210 nan 0.000 0.408 140 T N -1.157 113.371 114.554 -0.043 0.000 2.881 140 T HA -0.134 4.217 4.350 0.002 0.000 0.270 140 T C 1.662 176.363 174.700 0.002 0.000 1.068 140 T CA 1.314 63.321 62.100 -0.155 0.000 1.131 140 T CB -0.571 68.025 68.868 -0.453 0.000 0.871 140 T HN 0.187 nan 8.240 nan 0.000 0.479 141 N N 1.328 119.947 118.700 -0.135 0.000 2.149 141 N HA -0.029 4.713 4.740 0.002 0.000 0.188 141 N C 1.326 176.699 175.510 -0.228 0.000 1.019 141 N CA 0.962 53.885 53.050 -0.212 0.000 0.857 141 N CB -0.790 37.496 38.487 -0.334 0.000 0.997 141 N HN 0.450 nan 8.380 nan 0.000 0.426 142 F N -0.209 119.639 119.950 -0.169 0.000 2.236 142 F HA -0.125 4.404 4.527 0.003 0.000 0.302 142 F C 1.425 176.894 175.800 -0.553 0.000 1.073 142 F CA 0.858 58.620 58.000 -0.397 0.000 1.336 142 F CB -0.562 38.076 39.000 -0.603 0.000 1.040 142 F HN 0.008 nan 8.300 nan 0.000 0.507 143 F N -0.694 119.320 119.950 0.106 0.000 2.727 143 F HA 0.206 4.733 4.527 0.001 0.000 0.302 143 F C 1.118 176.919 175.800 0.001 0.000 1.097 143 F CA -0.545 57.468 58.000 0.022 0.000 1.330 143 F CB -0.551 38.495 39.000 0.077 0.000 1.084 143 F HN -0.381 nan 8.300 nan 0.000 0.578 144 R N 0.333 120.882 120.500 0.081 0.000 2.619 144 R HA -0.016 4.325 4.340 0.002 0.000 0.268 144 R C 1.820 178.144 176.300 0.040 0.000 0.990 144 R CA 0.531 56.656 56.100 0.042 0.000 1.092 144 R CB 0.128 30.418 30.300 -0.017 0.000 0.935 144 R HN 0.381 nan 8.270 nan 0.000 0.415 145 G N 2.179 111.006 108.800 0.045 0.000 2.517 145 G HA2 -0.336 3.626 3.960 0.002 0.000 0.222 145 G HA3 -0.336 3.626 3.960 0.002 0.000 0.222 145 G C 0.838 175.753 174.900 0.025 0.000 1.109 145 G CA 1.381 46.506 45.100 0.041 0.000 0.746 145 G HN 0.846 nan 8.290 nan 0.000 0.576 146 D N -0.514 119.893 120.400 0.011 0.000 2.366 146 D HA 0.025 4.667 4.640 0.002 0.000 0.205 146 D C 2.198 178.494 176.300 -0.007 0.000 1.022 146 D CA 0.009 54.011 54.000 0.003 0.000 0.868 146 D CB -0.332 40.467 40.800 -0.003 0.000 0.953 146 D HN 0.329 nan 8.370 nan 0.000 0.514 147 R N -0.651 119.840 120.500 -0.016 0.000 2.254 147 R HA 0.203 4.544 4.340 0.002 0.000 0.195 147 R C 0.264 176.545 176.300 -0.032 0.000 0.957 147 R CA 0.155 56.237 56.100 -0.030 0.000 1.024 147 R CB 0.482 30.748 30.300 -0.055 0.000 0.952 147 R HN 0.111 nan 8.270 nan 0.000 0.484 148 C N 2.097 121.385 119.300 -0.020 0.000 3.445 148 C HA 0.340 4.801 4.460 0.002 0.000 0.213 148 C C 1.323 176.318 174.990 0.009 0.000 1.319 148 C CA -0.902 58.103 59.018 -0.021 0.000 1.402 148 C CB -0.088 27.621 27.740 -0.052 0.000 1.819 148 C HN 0.353 nan 8.230 nan 0.000 0.491 149 R N 1.615 122.125 120.500 0.016 0.000 2.133 149 R HA -0.120 4.221 4.340 0.002 0.000 0.247 149 R C 2.162 178.482 176.300 0.033 0.000 1.151 149 R CA 1.833 57.948 56.100 0.025 0.000 0.971 149 R CB -1.137 29.177 30.300 0.024 0.000 0.866 149 R HN 0.835 nan 8.270 nan 0.000 0.447 150 S N -0.085 115.643 115.700 0.046 0.000 2.603 150 S HA 0.059 4.530 4.470 0.002 0.000 0.229 150 S C 1.622 176.239 174.600 0.028 0.000 0.972 150 S CA 0.399 58.634 58.200 0.057 0.000 0.935 150 S CB -0.095 63.164 63.200 0.099 0.000 0.769 150 S HN 0.265 nan 8.310 nan 0.000 0.536 151 L N 0.995 122.216 121.223 -0.005 0.000 2.906 151 L HA 0.254 4.596 4.340 0.002 0.000 0.255 151 L C -0.025 176.845 176.870 -0.001 0.000 1.166 151 L CA -0.194 54.617 54.840 -0.049 0.000 0.977 151 L CB 0.413 42.393 42.059 -0.132 0.000 1.313 151 L HN 0.161 nan 8.230 nan 0.000 0.549 152 T N 0.319 114.889 114.554 0.027 0.000 2.888 152 T HA 0.294 4.645 4.350 0.002 0.000 0.301 152 T C 1.193 175.938 174.700 0.074 0.000 1.001 152 T CA 0.990 63.121 62.100 0.051 0.000 1.147 152 T CB 1.060 69.959 68.868 0.051 0.000 0.931 152 T HN 0.541 nan 8.240 nan 0.000 0.541 153 G N 2.900 111.763 108.800 0.106 0.000 2.184 153 G HA2 -0.242 3.719 3.960 0.002 0.000 0.264 153 G HA3 -0.242 3.719 3.960 0.002 0.000 0.264 153 G C -0.018 175.006 174.900 0.206 0.000 0.975 153 G CA 0.113 45.315 45.100 0.170 0.000 0.642 153 G HN 0.660 nan 8.290 nan 0.000 0.536 154 K N 1.262 121.704 120.400 0.070 0.000 2.270 154 K HA 0.503 4.824 4.320 0.002 0.000 0.255 154 K C -2.577 173.894 176.600 -0.214 0.000 0.936 154 K CA -2.133 54.115 56.287 -0.065 0.000 0.809 154 K CB 2.677 35.128 32.500 -0.083 0.000 1.131 154 K HN 0.009 nan 8.250 nan 0.000 0.427 155 P HA -0.001 nan 4.420 nan 0.000 0.267 155 P C -1.231 175.959 177.300 -0.183 0.000 1.209 155 P CA 0.021 62.836 63.100 -0.474 0.000 0.763 155 P CB 0.438 31.694 31.700 -0.741 0.000 0.816 156 K N 4.093 124.449 120.400 -0.072 0.000 2.404 156 K HA 0.403 4.724 4.320 0.002 0.000 0.257 156 K C -0.142 176.442 176.600 -0.027 0.000 1.026 156 K CA -0.534 55.748 56.287 -0.008 0.000 0.951 156 K CB 0.899 33.483 32.500 0.141 0.000 1.203 156 K HN 0.436 nan 8.250 nan 0.000 0.446 157 L N 3.688 124.762 121.223 -0.248 0.000 2.292 157 L HA 0.441 4.783 4.340 0.002 0.000 0.284 157 L C -0.555 176.000 176.870 -0.526 0.000 1.065 157 L CA -0.591 54.098 54.840 -0.253 0.000 0.806 157 L CB 0.307 42.208 42.059 -0.263 0.000 1.175 157 L HN 0.432 nan 8.230 nan 0.000 0.431 158 F N 3.842 123.722 119.950 -0.116 0.000 2.434 158 F HA 0.439 4.967 4.527 0.002 0.000 0.367 158 F C 0.198 175.951 175.800 -0.078 0.000 1.093 158 F CA -0.371 57.565 58.000 -0.106 0.000 1.085 158 F CB 1.102 40.075 39.000 -0.044 0.000 1.322 158 F HN 0.265 nan 8.300 nan 0.000 0.452 159 I N 5.214 125.766 120.570 -0.031 0.000 2.322 159 I HA 0.258 4.429 4.170 0.002 0.000 0.292 159 I C -0.270 175.868 176.117 0.034 0.000 1.060 159 I CA -0.075 61.224 61.300 -0.002 0.000 1.309 159 I CB 0.502 38.477 38.000 -0.042 0.000 1.415 159 I HN 0.394 nan 8.210 nan 0.000 0.492 160 I N 6.489 127.096 120.570 0.061 0.000 2.359 160 I HA 0.202 4.374 4.170 0.002 0.000 0.284 160 I C -0.216 175.933 176.117 0.053 0.000 1.018 160 I CA -0.653 60.688 61.300 0.068 0.000 1.173 160 I CB 1.298 39.347 38.000 0.081 0.000 1.326 160 I HN 0.506 nan 8.210 nan 0.000 0.462 161 Q N 6.599 126.427 119.800 0.048 0.000 2.430 161 Q HA 0.782 5.123 4.340 0.002 0.000 0.245 161 Q C -1.128 174.901 176.000 0.049 0.000 1.021 161 Q CA -0.320 55.507 55.803 0.040 0.000 0.867 161 Q CB 1.272 30.027 28.738 0.028 0.000 1.210 161 Q HN 0.791 nan 8.270 nan 0.000 0.487 162 A N 2.288 125.140 122.820 0.054 0.000 2.569 162 A HA 0.484 4.805 4.320 0.002 0.000 0.292 162 A C -0.863 176.766 177.584 0.075 0.000 1.032 162 A CA -0.762 51.318 52.037 0.072 0.000 0.669 162 A CB 0.297 19.363 19.000 0.110 0.000 1.290 162 A HN 0.681 nan 8.150 nan 0.000 0.422 163 C N 0.169 119.524 119.300 0.093 0.000 2.705 163 C HA 0.513 4.974 4.460 0.002 0.000 0.382 163 C C 1.551 176.592 174.990 0.084 0.000 1.322 163 C CA -0.013 59.054 59.018 0.081 0.000 2.290 163 C CB -0.030 27.761 27.740 0.085 0.000 2.650 163 C HN 0.806 nan 8.230 nan 0.000 0.695 164 R N 0.700 121.237 120.500 0.062 0.000 2.616 164 R HA 0.419 4.761 4.340 0.002 0.000 0.427 164 R C 0.306 176.632 176.300 0.044 0.000 1.030 164 R CA 0.296 56.427 56.100 0.052 0.000 1.133 164 R CB 0.647 30.970 30.300 0.039 0.000 1.444 164 R HN 1.011 nan 8.270 nan 0.000 0.578 165 G N -0.111 108.717 108.800 0.046 0.000 2.356 165 G HA2 -0.112 3.850 3.960 0.002 0.000 0.288 165 G HA3 -0.112 3.850 3.960 0.002 0.000 0.288 165 G C 0.082 174.997 174.900 0.026 0.000 1.302 165 G CA -0.140 44.980 45.100 0.034 0.000 0.887 165 G HN -0.037 nan 8.290 nan 0.000 0.521 166 T N -2.038 112.526 114.554 0.017 0.000 3.092 166 T HA 0.398 4.749 4.350 0.002 0.000 0.258 166 T C 0.439 175.144 174.700 0.007 0.000 1.031 166 T CA 0.416 62.521 62.100 0.009 0.000 0.925 166 T CB 0.232 69.101 68.868 0.001 0.000 1.036 166 T HN 0.480 nan 8.240 nan 0.000 0.544 167 E N 1.276 121.482 120.200 0.010 0.000 2.373 167 E HA 0.437 4.788 4.350 0.002 0.000 0.267 167 E C -0.708 175.898 176.600 0.009 0.000 1.032 167 E CA -0.237 56.168 56.400 0.008 0.000 0.889 167 E CB 0.966 30.672 29.700 0.009 0.000 0.984 167 E HN 0.423 nan 8.360 nan 0.000 0.425 168 L N 2.179 123.406 121.223 0.007 0.000 2.346 168 L HA 0.290 4.631 4.340 0.002 0.000 0.276 168 L C -0.071 176.803 176.870 0.006 0.000 1.006 168 L CA -0.826 54.018 54.840 0.006 0.000 0.817 168 L CB 1.576 43.638 42.059 0.005 0.000 1.272 168 L HN 0.415 nan 8.230 nan 0.000 0.421 169 D N 1.435 121.839 120.400 0.007 0.000 2.380 169 D HA 0.126 4.767 4.640 0.002 0.000 0.230 169 D C 0.478 176.781 176.300 0.005 0.000 1.154 169 D CA -0.304 53.700 54.000 0.006 0.000 0.859 169 D CB 1.397 42.201 40.800 0.007 0.000 1.045 169 D HN 0.573 nan 8.370 nan 0.000 0.495 170 C N 3.261 122.564 119.300 0.004 0.000 2.491 170 C HA 0.275 4.736 4.460 0.002 0.000 0.277 170 C C 1.449 176.441 174.990 0.004 0.000 1.455 170 C CA 0.410 59.431 59.018 0.004 0.000 1.758 170 C CB -1.527 26.215 27.740 0.003 0.000 1.745 170 C HN 0.871 nan 8.230 nan 0.000 0.558 171 G N 0.643 109.445 108.800 0.004 0.000 2.894 171 G HA2 -0.106 3.856 3.960 0.002 0.000 0.247 171 G HA3 -0.106 3.856 3.960 0.002 0.000 0.247 171 G C -0.998 173.904 174.900 0.003 0.000 1.442 171 G CA 0.053 45.156 45.100 0.004 0.000 0.897 171 G HN 0.554 nan 8.290 nan 0.000 0.550 172 I N -0.561 120.011 120.570 0.003 0.000 2.722 172 I HA 0.545 4.717 4.170 0.002 0.000 0.295 172 I C 0.004 176.123 176.117 0.003 0.000 1.161 172 I CA -0.876 60.426 61.300 0.003 0.000 1.032 172 I CB 1.914 39.916 38.000 0.003 0.000 1.244 172 I HN 0.756 nan 8.210 nan 0.000 0.421 173 E N 3.848 124.049 120.200 0.002 0.000 2.373 173 E HA 0.329 4.680 4.350 0.002 0.000 0.267 173 E C -0.240 176.362 176.600 0.002 0.000 1.032 173 E CA -0.167 56.234 56.400 0.002 0.000 0.889 173 E CB 0.626 30.327 29.700 0.002 0.000 0.984 173 E HN 0.700 nan 8.360 nan 0.000 0.425 174 T N 0.000 114.555 114.554 0.002 0.000 3.816 174 T HA 0.000 4.351 4.350 0.002 0.000 0.228 174 T CA 0.000 62.101 62.100 0.002 0.000 1.349 174 T CB 0.000 68.869 68.868 0.002 0.000 0.612 174 T HN 0.000 nan 8.240 nan 0.000 0.658