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 1adl_1_A DATA FIRST_RESID 1 DATA SEQUENCE CDAFVGTWKL VSSENFDDYM KEVGVGFATR KVAGMAKPNM IISVNGDLVT DATA SEQUENCE IRSESTFKNT EISFKLGVEF DEITADDRKV KSIITLDGGA LVQVQKWDGK DATA SEQUENCE STTIKRKRDG DKLVVECVMK GVTSTRVYER A 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.147 174.990 0.262 0.000 1.270 1 C CA 0.000 59.175 59.018 0.262 0.000 1.963 1 C CB 0.000 27.893 27.740 0.256 0.000 2.134 2 D N 1.808 122.295 120.400 0.146 0.000 2.218 2 D HA -0.096 4.543 4.640 -0.001 0.000 0.204 2 D C 2.055 178.409 176.300 0.089 0.000 0.976 2 D CA 1.736 55.797 54.000 0.102 0.000 0.853 2 D CB 0.259 41.092 40.800 0.054 0.000 0.939 2 D HN 0.793 nan 8.370 nan 0.000 0.481 3 A N 0.036 122.874 122.820 0.029 0.000 2.121 3 A HA -0.094 4.225 4.320 -0.001 0.000 0.218 3 A C 1.562 179.046 177.584 -0.166 0.000 1.154 3 A CA 0.725 52.688 52.037 -0.123 0.000 0.679 3 A CB -0.521 18.301 19.000 -0.297 0.000 0.795 3 A HN 0.122 nan 8.150 nan 0.000 0.458 4 F N -0.830 119.206 119.950 0.143 0.000 2.714 4 F HA 0.158 4.685 4.527 -0.000 0.000 0.294 4 F C 0.895 176.894 175.800 0.331 0.000 1.120 4 F CA -0.172 57.935 58.000 0.178 0.000 1.398 4 F CB -0.038 38.983 39.000 0.037 0.000 1.120 4 F HN -0.184 nan 8.300 nan 0.000 0.589 5 V N 1.242 121.372 119.914 0.359 0.000 2.617 5 V HA 0.406 4.526 4.120 -0.001 0.000 0.304 5 V C 0.689 176.903 176.094 0.200 0.000 1.040 5 V CA 0.779 63.226 62.300 0.244 0.000 1.149 5 V CB -0.178 31.719 31.823 0.124 0.000 0.914 5 V HN 0.504 nan 8.190 nan 0.000 0.487 6 G N 4.184 113.070 108.800 0.144 0.000 2.357 6 G HA2 0.184 4.144 3.960 -0.001 0.000 0.289 6 G HA3 0.184 4.144 3.960 -0.001 0.000 0.289 6 G C -0.739 174.102 174.900 -0.098 0.000 1.302 6 G CA -0.434 44.615 45.100 -0.086 0.000 0.936 6 G HN 0.638 nan 8.290 nan 0.000 0.513 7 T N 0.668 115.040 114.554 -0.303 0.000 2.779 7 T HA 0.636 4.986 4.350 -0.001 0.000 0.280 7 T C -1.149 173.358 174.700 -0.322 0.000 0.987 7 T CA 0.085 62.096 62.100 -0.148 0.000 0.966 7 T CB 0.876 69.694 68.868 -0.083 0.000 0.933 7 T HN 0.488 nan 8.240 nan 0.000 0.442 8 W N 2.774 124.102 121.300 0.047 0.000 2.761 8 W HA 0.581 5.241 4.660 -0.001 0.000 0.340 8 W C -0.146 176.517 176.519 0.240 0.000 1.072 8 W CA -1.103 56.315 57.345 0.121 0.000 1.215 8 W CB 1.228 30.737 29.460 0.083 0.000 1.420 8 W HN 0.491 nan 8.180 nan 0.000 0.519 9 K N 1.818 122.495 120.400 0.460 0.000 2.270 9 K HA 0.732 5.052 4.320 -0.001 0.000 0.255 9 K C -1.030 175.635 176.600 0.109 0.000 0.936 9 K CA -1.112 55.345 56.287 0.284 0.000 0.809 9 K CB 2.209 34.778 32.500 0.115 0.000 1.131 9 K HN 0.467 nan 8.250 nan 0.000 0.427 10 L N 3.762 124.858 121.223 -0.210 0.000 2.499 10 L HA -0.019 4.320 4.340 -0.001 0.000 0.273 10 L C 0.604 177.292 176.870 -0.304 0.000 1.195 10 L CA 0.434 54.873 54.840 -0.670 0.000 0.882 10 L CB 1.335 43.032 42.059 -0.604 0.000 1.133 10 L HN 0.775 nan 8.230 nan 0.000 0.483 11 V N 0.548 120.293 119.914 -0.282 0.000 3.359 11 V HA 0.470 4.590 4.120 -0.001 0.000 0.245 11 V C 0.464 176.481 176.094 -0.128 0.000 1.247 11 V CA 0.802 63.019 62.300 -0.137 0.000 1.145 11 V CB -0.092 31.693 31.823 -0.064 0.000 0.906 11 V HN 0.864 nan 8.190 nan 0.000 0.464 12 S N -0.576 115.026 115.700 -0.163 0.000 2.550 12 S HA 0.766 5.235 4.470 -0.001 0.000 0.270 12 S C -0.776 173.739 174.600 -0.142 0.000 1.145 12 S CA 0.071 58.202 58.200 -0.115 0.000 0.852 12 S CB 1.994 65.153 63.200 -0.067 0.000 1.119 12 S HN 0.753 nan 8.310 nan 0.000 0.465 13 S N 0.126 115.771 115.700 -0.092 0.000 2.541 13 S HA 0.653 5.122 4.470 -0.001 0.000 0.280 13 S C -1.789 172.807 174.600 -0.006 0.000 1.112 13 S CA -0.434 57.717 58.200 -0.081 0.000 0.925 13 S CB 1.626 64.772 63.200 -0.090 0.000 1.067 13 S HN 0.858 nan 8.310 nan 0.000 0.479 14 E N 2.652 122.865 120.200 0.021 0.000 2.260 14 E HA 0.386 4.736 4.350 -0.001 0.000 0.266 14 E C -0.650 176.009 176.600 0.099 0.000 0.887 14 E CA -0.489 55.941 56.400 0.051 0.000 0.777 14 E CB 0.523 30.239 29.700 0.026 0.000 1.205 14 E HN 0.738 nan 8.360 nan 0.000 0.414 15 N N 2.902 121.671 118.700 0.115 0.000 2.741 15 N HA -0.245 4.495 4.740 -0.001 0.000 0.251 15 N C 0.279 175.921 175.510 0.220 0.000 1.112 15 N CA 0.979 54.111 53.050 0.137 0.000 0.750 15 N CB -1.457 37.097 38.487 0.113 0.000 1.119 15 N HN 0.520 nan 8.380 nan 0.000 0.561 16 F N 1.607 121.594 119.950 0.063 0.000 2.134 16 F HA -0.083 4.444 4.527 -0.000 0.000 0.299 16 F C 2.224 178.104 175.800 0.133 0.000 1.097 16 F CA 1.817 59.875 58.000 0.097 0.000 1.264 16 F CB -0.163 38.869 39.000 0.053 0.000 1.001 16 F HN 0.144 nan 8.300 nan 0.000 0.479 17 D N -0.245 120.159 120.400 0.006 0.000 2.144 17 D HA -0.193 4.447 4.640 -0.001 0.000 0.199 17 D C 1.506 177.766 176.300 -0.067 0.000 0.984 17 D CA 1.489 55.427 54.000 -0.102 0.000 0.834 17 D CB -0.102 40.684 40.800 -0.023 0.000 0.955 17 D HN 0.301 nan 8.370 nan 0.000 0.465 18 D N -0.457 119.954 120.400 0.019 0.000 2.144 18 D HA -0.170 4.470 4.640 -0.001 0.000 0.200 18 D C 1.848 178.168 176.300 0.033 0.000 0.978 18 D CA 0.612 54.631 54.000 0.033 0.000 0.833 18 D CB -0.499 40.340 40.800 0.066 0.000 0.961 18 D HN 0.392 nan 8.370 nan 0.000 0.470 19 Y N 1.182 121.455 120.300 -0.044 0.000 2.145 19 Y HA -0.161 4.389 4.550 -0.001 0.000 0.286 19 Y C 2.386 178.227 175.900 -0.099 0.000 1.145 19 Y CA 1.483 59.564 58.100 -0.032 0.000 1.148 19 Y CB -0.311 38.171 38.460 0.037 0.000 0.981 19 Y HN -0.160 nan 8.280 nan 0.000 0.507 20 M N -0.105 119.323 119.600 -0.287 0.000 2.159 20 M HA -0.189 4.291 4.480 -0.001 0.000 0.263 20 M C 2.199 178.352 176.300 -0.246 0.000 1.063 20 M CA 1.937 57.018 55.300 -0.366 0.000 1.110 20 M CB -0.298 32.055 32.600 -0.411 0.000 1.374 20 M HN 0.098 nan 8.290 nan 0.000 0.411 21 K N 0.981 121.284 120.400 -0.163 0.000 2.032 21 K HA -0.206 4.113 4.320 -0.001 0.000 0.209 21 K C 1.663 178.206 176.600 -0.095 0.000 1.048 21 K CA 1.807 58.041 56.287 -0.089 0.000 0.927 21 K CB -0.306 32.170 32.500 -0.040 0.000 0.712 21 K HN 0.065 nan 8.250 nan 0.000 0.441 22 E N -0.237 119.888 120.200 -0.126 0.000 2.110 22 E HA -0.073 4.276 4.350 -0.001 0.000 0.193 22 E C 1.813 178.342 176.600 -0.118 0.000 0.988 22 E CA 1.089 57.424 56.400 -0.109 0.000 0.804 22 E CB -0.156 29.483 29.700 -0.102 0.000 0.745 22 E HN 0.145 nan 8.360 nan 0.000 0.458 23 V N -0.933 118.845 119.914 -0.228 0.000 2.667 23 V HA -0.005 4.115 4.120 -0.001 0.000 0.252 23 V C 1.555 177.662 176.094 0.022 0.000 1.065 23 V CA 1.318 63.554 62.300 -0.107 0.000 1.083 23 V CB -0.362 31.262 31.823 -0.331 0.000 0.692 23 V HN 0.539 nan 8.190 nan 0.000 0.468 24 G N -0.364 108.410 108.800 -0.044 0.000 2.141 24 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.164 24 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.164 24 G C -0.003 174.884 174.900 -0.022 0.000 1.009 24 G CA -0.104 44.994 45.100 -0.003 0.000 0.677 24 G HN 0.348 nan 8.290 nan 0.000 0.508 25 V N 0.998 120.871 119.914 -0.068 0.000 2.637 25 V HA 0.575 4.694 4.120 -0.001 0.000 0.296 25 V C 1.620 177.696 176.094 -0.031 0.000 1.046 25 V CA 0.311 62.570 62.300 -0.067 0.000 1.066 25 V CB 1.167 32.920 31.823 -0.117 0.000 0.968 25 V HN 0.746 nan 8.190 nan 0.000 0.483 26 G N 2.065 110.860 108.800 -0.009 0.000 2.594 26 G HA2 0.183 4.143 3.960 -0.001 0.000 0.243 26 G HA3 0.183 4.143 3.960 -0.001 0.000 0.243 26 G C 0.385 175.320 174.900 0.059 0.000 1.229 26 G CA -0.187 44.935 45.100 0.037 0.000 0.843 26 G HN 0.670 nan 8.290 nan 0.000 0.578 27 F N 2.210 122.140 119.950 -0.034 0.000 2.065 27 F HA -0.211 4.316 4.527 -0.001 0.000 0.298 27 F C 2.691 178.474 175.800 -0.028 0.000 1.112 27 F CA 2.589 60.571 58.000 -0.030 0.000 1.212 27 F CB -0.340 38.646 39.000 -0.024 0.000 0.975 27 F HN 0.424 nan 8.300 nan 0.000 0.476 28 A N -0.687 122.142 122.820 0.015 0.000 1.883 28 A HA -0.208 4.112 4.320 -0.001 0.000 0.217 28 A C 2.191 179.691 177.584 -0.141 0.000 1.186 28 A CA 2.459 54.440 52.037 -0.092 0.000 0.624 28 A CB -1.487 17.517 19.000 0.006 0.000 0.822 28 A HN 0.473 nan 8.150 nan 0.000 0.444 29 T N -0.362 114.140 114.554 -0.087 0.000 2.788 29 T HA -0.117 4.233 4.350 -0.001 0.000 0.268 29 T C 2.023 176.664 174.700 -0.099 0.000 1.044 29 T CA 1.355 63.409 62.100 -0.075 0.000 1.139 29 T CB -0.236 68.603 68.868 -0.048 0.000 0.867 29 T HN 0.477 nan 8.240 nan 0.000 0.454 30 R N 0.888 121.299 120.500 -0.149 0.000 2.081 30 R HA -0.023 4.317 4.340 -0.001 0.000 0.235 30 R C 2.448 178.637 176.300 -0.186 0.000 1.131 30 R CA 0.887 56.881 56.100 -0.177 0.000 0.960 30 R CB -0.111 30.072 30.300 -0.195 0.000 0.856 30 R HN 0.228 nan 8.270 nan 0.000 0.436 31 K N 0.444 120.667 120.400 -0.295 0.000 2.057 31 K HA -0.050 4.270 4.320 -0.001 0.000 0.206 31 K C 2.169 178.707 176.600 -0.103 0.000 1.050 31 K CA 0.871 57.001 56.287 -0.261 0.000 0.935 31 K CB -0.501 31.750 32.500 -0.415 0.000 0.715 31 K HN 0.049 nan 8.250 nan 0.000 0.439 32 V N 1.629 121.495 119.914 -0.079 0.000 2.307 32 V HA -0.202 3.918 4.120 -0.001 0.000 0.245 32 V C 2.480 178.628 176.094 0.090 0.000 1.045 32 V CA 1.880 64.188 62.300 0.013 0.000 1.024 32 V CB -0.887 30.923 31.823 -0.022 0.000 0.651 32 V HN 0.255 nan 8.190 nan 0.000 0.449 33 A N 0.776 123.642 122.820 0.077 0.000 1.908 33 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 33 A C 2.388 180.102 177.584 0.215 0.000 1.181 33 A CA 2.011 54.149 52.037 0.169 0.000 0.627 33 A CB -1.246 17.857 19.000 0.172 0.000 0.818 33 A HN 0.548 nan 8.150 nan 0.000 0.445 34 G N -1.253 107.635 108.800 0.146 0.000 2.471 34 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.219 34 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.219 34 G C 1.513 176.473 174.900 0.100 0.000 1.125 34 G CA 0.988 46.180 45.100 0.153 0.000 0.775 34 G HN 0.484 nan 8.290 nan 0.000 0.548 35 M N 0.442 120.094 119.600 0.087 0.000 2.394 35 M HA 0.241 4.720 4.480 -0.001 0.000 0.266 35 M C 1.622 177.967 176.300 0.074 0.000 1.098 35 M CA 0.084 55.430 55.300 0.077 0.000 1.149 35 M CB 0.156 32.814 32.600 0.096 0.000 1.369 35 M HN 0.181 nan 8.290 nan 0.000 0.450 36 A N 1.851 124.729 122.820 0.097 0.000 2.477 36 A HA 0.104 4.423 4.320 -0.001 0.000 0.246 36 A C 0.281 177.883 177.584 0.029 0.000 1.078 36 A CA 0.117 52.195 52.037 0.068 0.000 0.770 36 A CB 0.016 19.078 19.000 0.103 0.000 1.011 36 A HN 0.338 nan 8.150 nan 0.000 0.494 37 K N 4.335 124.737 120.400 0.003 0.000 2.533 37 K HA 0.286 4.606 4.320 -0.001 0.000 0.207 37 K C -2.471 174.133 176.600 0.007 0.000 1.052 37 K CA -1.651 54.622 56.287 -0.024 0.000 1.030 37 K CB 0.609 33.089 32.500 -0.033 0.000 1.522 37 K HN 0.614 nan 8.250 nan 0.000 0.543 38 P HA 0.037 nan 4.420 nan 0.000 0.272 38 P C -1.010 176.403 177.300 0.188 0.000 1.230 38 P CA -0.193 62.968 63.100 0.103 0.000 0.788 38 P CB 0.799 32.575 31.700 0.125 0.000 0.949 39 N N 1.041 119.842 118.700 0.167 0.000 2.372 39 N HA 0.364 5.104 4.740 -0.001 0.000 0.291 39 N C -0.587 175.027 175.510 0.174 0.000 1.024 39 N CA -0.578 52.593 53.050 0.201 0.000 0.873 39 N CB 1.489 40.046 38.487 0.116 0.000 1.206 39 N HN 0.429 nan 8.380 nan 0.000 0.486 40 M N 4.029 123.737 119.600 0.180 0.000 2.268 40 M HA 0.479 4.958 4.480 -0.001 0.000 0.344 40 M C -1.485 174.914 176.300 0.166 0.000 1.106 40 M CA -0.520 54.812 55.300 0.053 0.000 1.010 40 M CB 0.903 33.349 32.600 -0.257 0.000 1.649 40 M HN 0.440 nan 8.290 nan 0.000 0.443 41 I N 6.394 127.034 120.570 0.117 0.000 2.389 41 I HA 0.433 4.602 4.170 -0.001 0.000 0.288 41 I C -0.925 175.261 176.117 0.116 0.000 0.999 41 I CA -0.494 60.883 61.300 0.128 0.000 1.129 41 I CB 1.654 39.695 38.000 0.068 0.000 1.288 41 I HN 0.652 nan 8.210 nan 0.000 0.444 42 I N 5.604 126.276 120.570 0.170 0.000 2.433 42 I HA 0.497 4.666 4.170 -0.001 0.000 0.292 42 I C -0.182 175.992 176.117 0.095 0.000 1.001 42 I CA -0.223 61.155 61.300 0.130 0.000 1.119 42 I CB 2.053 40.167 38.000 0.191 0.000 1.289 42 I HN 0.640 nan 8.210 nan 0.000 0.438 43 S N 4.788 120.504 115.700 0.026 0.000 2.588 43 S HA 0.834 5.304 4.470 -0.001 0.000 0.275 43 S C -1.081 173.487 174.600 -0.053 0.000 1.130 43 S CA -0.758 57.442 58.200 -0.001 0.000 0.855 43 S CB 2.289 65.481 63.200 -0.013 0.000 1.116 43 S HN 0.259 nan 8.310 nan 0.000 0.472 44 V N 1.445 121.331 119.914 -0.046 0.000 2.709 44 V HA 0.626 4.745 4.120 -0.001 0.000 0.308 44 V C -0.721 175.332 176.094 -0.067 0.000 1.062 44 V CA -0.681 61.572 62.300 -0.079 0.000 0.901 44 V CB 1.645 33.440 31.823 -0.048 0.000 1.003 44 V HN 1.046 nan 8.190 nan 0.000 0.425 45 N N 2.691 121.338 118.700 -0.088 0.000 2.577 45 N HA 0.548 5.288 4.740 -0.001 0.000 0.275 45 N C 0.340 175.807 175.510 -0.071 0.000 1.091 45 N CA 0.527 53.536 53.050 -0.068 0.000 0.843 45 N CB 1.351 39.797 38.487 -0.069 0.000 1.295 45 N HN 1.127 nan 8.380 nan 0.000 0.530 46 G N 2.752 111.520 108.800 -0.053 0.000 2.531 46 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.274 46 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.274 46 G C -0.005 174.859 174.900 -0.059 0.000 1.159 46 G CA 0.394 45.465 45.100 -0.048 0.000 0.969 46 G HN 0.600 nan 8.290 nan 0.000 0.554 47 D N 1.075 121.436 120.400 -0.065 0.000 2.342 47 D HA 0.263 4.903 4.640 -0.001 0.000 0.221 47 D C 0.803 177.027 176.300 -0.128 0.000 1.101 47 D CA 0.263 54.219 54.000 -0.073 0.000 0.837 47 D CB 0.192 40.964 40.800 -0.046 0.000 0.938 47 D HN 0.302 nan 8.370 nan 0.000 0.508 48 L N 1.242 122.369 121.223 -0.160 0.000 2.282 48 L HA 0.342 4.682 4.340 -0.001 0.000 0.288 48 L C -0.242 176.420 176.870 -0.345 0.000 1.033 48 L CA -0.655 54.031 54.840 -0.258 0.000 0.807 48 L CB 2.047 43.984 42.059 -0.204 0.000 1.209 48 L HN -0.334 nan 8.230 nan 0.000 0.423 49 V N 2.285 121.823 119.914 -0.628 0.000 2.483 49 V HA 0.473 4.593 4.120 -0.001 0.000 0.295 49 V C 0.106 175.722 176.094 -0.797 0.000 1.035 49 V CA -0.421 61.468 62.300 -0.686 0.000 0.896 49 V CB 1.955 33.275 31.823 -0.838 0.000 0.986 49 V HN 0.728 nan 8.190 nan 0.000 0.447 50 T N 5.793 120.117 114.554 -0.383 0.000 2.824 50 T HA 0.662 5.011 4.350 -0.001 0.000 0.282 50 T C -0.468 174.202 174.700 -0.051 0.000 0.993 50 T CA -0.170 61.807 62.100 -0.205 0.000 0.967 50 T CB 1.028 69.823 68.868 -0.122 0.000 0.960 50 T HN 0.404 nan 8.240 nan 0.000 0.441 51 I N 3.158 123.769 120.570 0.067 0.000 2.410 51 I HA 0.502 4.672 4.170 -0.001 0.000 0.286 51 I C 0.069 176.228 176.117 0.069 0.000 1.009 51 I CA -0.779 60.576 61.300 0.091 0.000 1.111 51 I CB 1.642 39.729 38.000 0.146 0.000 1.262 51 I HN 0.302 nan 8.210 nan 0.000 0.443 52 R N 4.348 124.876 120.500 0.047 0.000 2.534 52 R HA 0.623 4.963 4.340 -0.001 0.000 0.301 52 R C -1.241 175.084 176.300 0.042 0.000 0.961 52 R CA -0.327 55.799 56.100 0.044 0.000 0.871 52 R CB 1.797 32.119 30.300 0.036 0.000 1.170 52 R HN 0.603 nan 8.270 nan 0.000 0.446 53 S N 2.940 118.667 115.700 0.045 0.000 2.478 53 S HA 0.321 4.791 4.470 -0.001 0.000 0.312 53 S C -1.175 173.460 174.600 0.058 0.000 1.094 53 S CA -0.792 57.440 58.200 0.052 0.000 1.081 53 S CB 1.614 64.846 63.200 0.053 0.000 1.007 53 S HN 0.565 nan 8.310 nan 0.000 0.475 54 E N 1.782 122.019 120.200 0.062 0.000 2.187 54 E HA 0.613 4.962 4.350 -0.001 0.000 0.268 54 E C -0.807 175.819 176.600 0.044 0.000 0.896 54 E CA -0.638 55.790 56.400 0.048 0.000 0.766 54 E CB 1.875 31.597 29.700 0.037 0.000 1.142 54 E HN 0.620 nan 8.360 nan 0.000 0.408 55 S N 0.094 115.812 115.700 0.029 0.000 2.579 55 S HA 0.215 4.684 4.470 -0.001 0.000 0.272 55 S C 0.960 175.531 174.600 -0.048 0.000 1.141 55 S CA -0.334 57.869 58.200 0.004 0.000 0.843 55 S CB 1.331 64.558 63.200 0.044 0.000 1.122 55 S HN 0.537 nan 8.310 nan 0.000 0.468 56 T N -0.139 114.317 114.554 -0.163 0.000 2.737 56 T HA -0.108 4.241 4.350 -0.001 0.000 0.269 56 T C 1.050 175.565 174.700 -0.309 0.000 1.040 56 T CA 1.553 63.458 62.100 -0.325 0.000 1.142 56 T CB -0.761 67.745 68.868 -0.603 0.000 0.861 56 T HN 0.545 nan 8.240 nan 0.000 0.456 57 F N 1.345 121.309 119.950 0.022 0.000 2.714 57 F HA 0.559 5.086 4.527 -0.001 0.000 0.294 57 F C 1.000 176.813 175.800 0.022 0.000 1.120 57 F CA -0.518 57.494 58.000 0.020 0.000 1.398 57 F CB 0.152 39.163 39.000 0.017 0.000 1.120 57 F HN 0.134 nan 8.300 nan 0.000 0.589 58 K N 0.206 120.709 120.400 0.171 0.000 2.570 58 K HA 0.274 4.593 4.320 -0.001 0.000 0.256 58 K C -1.629 175.020 176.600 0.081 0.000 0.939 58 K CA -0.559 55.797 56.287 0.117 0.000 0.833 58 K CB 1.066 33.635 32.500 0.115 0.000 1.318 58 K HN -0.233 nan 8.250 nan 0.000 0.433 59 N N 1.629 120.367 118.700 0.064 0.000 2.362 59 N HA 0.413 5.153 4.740 -0.001 0.000 0.298 59 N C -1.125 174.416 175.510 0.052 0.000 1.048 59 N CA -0.385 52.697 53.050 0.053 0.000 0.858 59 N CB 2.112 40.623 38.487 0.041 0.000 1.218 59 N HN 0.694 nan 8.380 nan 0.000 0.488 60 T N -2.116 112.469 114.554 0.052 0.000 2.916 60 T HA 0.691 5.041 4.350 -0.001 0.000 0.292 60 T C -0.653 174.079 174.700 0.054 0.000 1.055 60 T CA -0.829 61.303 62.100 0.053 0.000 1.009 60 T CB 2.578 71.479 68.868 0.055 0.000 1.118 60 T HN 0.463 nan 8.240 nan 0.000 0.497 61 E N 0.993 121.229 120.200 0.060 0.000 2.354 61 E HA 0.558 4.908 4.350 -0.001 0.000 0.283 61 E C -1.568 175.085 176.600 0.089 0.000 0.938 61 E CA -1.011 55.427 56.400 0.063 0.000 0.777 61 E CB 1.763 31.488 29.700 0.042 0.000 1.222 61 E HN 0.875 nan 8.360 nan 0.000 0.423 62 I N -0.030 120.609 120.570 0.116 0.000 2.619 62 I HA 0.642 4.811 4.170 -0.001 0.000 0.292 62 I C -0.968 175.219 176.117 0.116 0.000 1.100 62 I CA -0.716 60.683 61.300 0.166 0.000 1.043 62 I CB 2.360 40.540 38.000 0.301 0.000 1.239 62 I HN 0.207 nan 8.210 nan 0.000 0.420 63 S N 5.481 121.168 115.700 -0.022 0.000 2.502 63 S HA 0.883 5.353 4.470 -0.001 0.000 0.304 63 S C -0.840 173.566 174.600 -0.324 0.000 1.097 63 S CA -0.544 57.530 58.200 -0.211 0.000 1.045 63 S CB 1.345 64.444 63.200 -0.169 0.000 1.019 63 S HN 0.639 nan 8.310 nan 0.000 0.481 64 F N -0.047 119.636 119.950 -0.446 0.000 2.711 64 F HA 0.691 5.218 4.527 -0.001 0.000 0.313 64 F C -0.998 174.636 175.800 -0.277 0.000 1.141 64 F CA -1.325 56.331 58.000 -0.573 0.000 0.941 64 F CB 1.234 39.616 39.000 -1.029 0.000 1.349 64 F HN 0.380 nan 8.300 nan 0.000 0.464 65 K N 2.043 122.434 120.400 -0.014 0.000 2.206 65 K HA 0.601 4.921 4.320 -0.001 0.000 0.264 65 K C -1.145 175.565 176.600 0.184 0.000 0.967 65 K CA -0.683 55.611 56.287 0.011 0.000 0.844 65 K CB 1.292 33.796 32.500 0.007 0.000 1.099 65 K HN 0.852 nan 8.250 nan 0.000 0.441 66 L N 4.047 125.371 121.223 0.168 0.000 2.534 66 L HA 0.067 4.407 4.340 -0.001 0.000 0.271 66 L C 1.264 178.210 176.870 0.125 0.000 1.178 66 L CA 1.190 56.145 54.840 0.192 0.000 0.907 66 L CB 0.306 42.442 42.059 0.128 0.000 1.164 66 L HN 1.184 nan 8.230 nan 0.000 0.482 67 G N 2.458 111.335 108.800 0.128 0.000 2.195 67 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.224 67 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.224 67 G C -0.073 174.887 174.900 0.101 0.000 0.990 67 G CA -0.210 44.944 45.100 0.091 0.000 0.639 67 G HN 0.401 nan 8.290 nan 0.000 0.514 68 V N 1.658 121.658 119.914 0.144 0.000 2.370 68 V HA 0.500 4.619 4.120 -0.001 0.000 0.283 68 V C 0.581 176.822 176.094 0.244 0.000 1.023 68 V CA -0.702 61.689 62.300 0.152 0.000 0.857 68 V CB 1.688 33.588 31.823 0.129 0.000 0.985 68 V HN 0.433 nan 8.190 nan 0.000 0.443 69 E N 4.587 124.888 120.200 0.169 0.000 2.384 69 E HA 0.342 4.692 4.350 -0.001 0.000 0.266 69 E C -1.070 175.669 176.600 0.232 0.000 1.012 69 E CA -0.166 56.315 56.400 0.134 0.000 0.901 69 E CB 0.600 30.322 29.700 0.036 0.000 0.967 69 E HN 0.564 nan 8.360 nan 0.000 0.435 70 F N 1.049 121.008 119.950 0.016 0.000 2.664 70 F HA 0.462 4.989 4.527 -0.001 0.000 0.317 70 F C -0.950 174.859 175.800 0.016 0.000 1.108 70 F CA -1.405 56.611 58.000 0.026 0.000 0.957 70 F CB 0.881 39.913 39.000 0.053 0.000 1.365 70 F HN 0.139 nan 8.300 nan 0.000 0.475 71 D N 1.564 122.041 120.400 0.129 0.000 2.256 71 D HA 0.240 4.879 4.640 -0.001 0.000 0.250 71 D C -0.979 175.370 176.300 0.082 0.000 1.093 71 D CA 0.147 54.162 54.000 0.025 0.000 0.882 71 D CB 1.933 42.774 40.800 0.068 0.000 1.185 71 D HN 0.753 nan 8.370 nan 0.000 0.437 72 E N 2.178 122.351 120.200 -0.046 0.000 2.292 72 E HA 0.315 4.665 4.350 -0.001 0.000 0.272 72 E C -1.287 175.297 176.600 -0.028 0.000 0.881 72 E CA -0.722 55.684 56.400 0.010 0.000 0.754 72 E CB 1.555 31.214 29.700 -0.069 0.000 1.201 72 E HN 0.203 nan 8.360 nan 0.000 0.425 73 I N 4.308 124.880 120.570 0.003 0.000 2.328 73 I HA 0.139 4.309 4.170 -0.001 0.000 0.287 73 I C 0.815 176.913 176.117 -0.031 0.000 1.012 73 I CA -0.387 60.899 61.300 -0.024 0.000 1.195 73 I CB 0.684 38.685 38.000 0.001 0.000 1.350 73 I HN 0.633 nan 8.210 nan 0.000 0.464 74 T N 2.353 116.859 114.554 -0.081 0.000 2.813 74 T HA 0.384 4.734 4.350 -0.001 0.000 0.297 74 T C 1.465 176.142 174.700 -0.038 0.000 1.036 74 T CA 0.004 62.060 62.100 -0.074 0.000 1.044 74 T CB 1.396 70.174 68.868 -0.150 0.000 0.993 74 T HN 0.593 nan 8.240 nan 0.000 0.535 75 A N 1.322 124.138 122.820 -0.006 0.000 1.940 75 A HA -0.110 4.210 4.320 -0.001 0.000 0.219 75 A C 1.902 179.487 177.584 0.001 0.000 1.176 75 A CA 1.730 53.779 52.037 0.020 0.000 0.631 75 A CB -0.915 18.121 19.000 0.059 0.000 0.814 75 A HN 0.992 nan 8.150 nan 0.000 0.446 76 D N -1.442 118.940 120.400 -0.029 0.000 2.325 76 D HA 0.008 4.647 4.640 -0.001 0.000 0.234 76 D C -0.621 175.640 176.300 -0.064 0.000 1.122 76 D CA 0.601 54.572 54.000 -0.048 0.000 0.850 76 D CB -0.439 40.319 40.800 -0.071 0.000 0.921 76 D HN 0.406 nan 8.370 nan 0.000 0.513 77 D N 0.357 120.721 120.400 -0.060 0.000 2.907 77 D HA -0.154 4.485 4.640 -0.001 0.000 0.226 77 D C -0.227 176.020 176.300 -0.089 0.000 1.141 77 D CA 0.455 54.420 54.000 -0.058 0.000 0.779 77 D CB -1.202 39.578 40.800 -0.032 0.000 1.095 77 D HN 0.480 nan 8.370 nan 0.000 0.430 78 R N 0.672 121.076 120.500 -0.161 0.000 2.404 78 R HA 0.370 4.710 4.340 -0.001 0.000 0.291 78 R C 0.666 176.859 176.300 -0.179 0.000 1.025 78 R CA -0.430 55.529 56.100 -0.236 0.000 0.991 78 R CB 1.571 31.548 30.300 -0.539 0.000 1.053 78 R HN -0.066 nan 8.270 nan 0.000 0.479 79 K N 3.417 123.752 120.400 -0.109 0.000 2.292 79 K HA 0.251 4.570 4.320 -0.001 0.000 0.270 79 K C -0.638 175.936 176.600 -0.044 0.000 1.062 79 K CA -0.483 55.770 56.287 -0.056 0.000 0.916 79 K CB 0.762 33.258 32.500 -0.006 0.000 1.166 79 K HN 0.452 nan 8.250 nan 0.000 0.458 80 V N 0.474 120.337 119.914 -0.085 0.000 3.113 80 V HA 0.648 4.768 4.120 -0.001 0.000 0.316 80 V C -1.138 174.900 176.094 -0.092 0.000 1.125 80 V CA -1.124 61.146 62.300 -0.050 0.000 1.026 80 V CB 1.806 33.547 31.823 -0.137 0.000 1.080 80 V HN 0.485 nan 8.190 nan 0.000 0.444 81 K N 1.551 121.908 120.400 -0.073 0.000 2.293 81 K HA 0.733 5.053 4.320 -0.001 0.000 0.267 81 K C -0.557 175.890 176.600 -0.256 0.000 1.010 81 K CA 0.127 56.324 56.287 -0.151 0.000 0.875 81 K CB 1.368 33.831 32.500 -0.062 0.000 1.106 81 K HN 0.972 nan 8.250 nan 0.000 0.450 82 S N 2.732 118.097 115.700 -0.559 0.000 2.532 82 S HA 0.630 5.099 4.470 -0.001 0.000 0.301 82 S C -0.944 173.310 174.600 -0.576 0.000 1.083 82 S CA -0.804 57.005 58.200 -0.651 0.000 1.025 82 S CB 1.147 63.773 63.200 -0.957 0.000 1.056 82 S HN 0.593 nan 8.310 nan 0.000 0.494 83 I N 2.600 123.016 120.570 -0.257 0.000 2.569 83 I HA 0.556 4.726 4.170 -0.001 0.000 0.290 83 I C -1.877 174.208 176.117 -0.054 0.000 1.088 83 I CA -0.860 60.406 61.300 -0.056 0.000 1.047 83 I CB 0.999 38.985 38.000 -0.023 0.000 1.237 83 I HN 0.601 nan 8.210 nan 0.000 0.421 84 I N 6.488 127.052 120.570 -0.011 0.000 2.466 84 I HA 0.427 4.596 4.170 -0.001 0.000 0.289 84 I C -0.335 175.789 176.117 0.011 0.000 1.026 84 I CA -0.411 60.833 61.300 -0.094 0.000 1.078 84 I CB 2.251 40.025 38.000 -0.377 0.000 1.249 84 I HN 0.540 nan 8.210 nan 0.000 0.429 85 T N 3.041 117.594 114.554 -0.002 0.000 2.930 85 T HA 0.657 5.006 4.350 -0.001 0.000 0.290 85 T C -0.849 173.858 174.700 0.012 0.000 1.052 85 T CA -0.824 61.291 62.100 0.025 0.000 1.017 85 T CB 2.313 71.193 68.868 0.020 0.000 1.137 85 T HN 0.286 nan 8.240 nan 0.000 0.511 86 L N 1.954 123.194 121.223 0.028 0.000 2.276 86 L HA 0.567 4.906 4.340 -0.001 0.000 0.286 86 L C -1.371 175.520 176.870 0.035 0.000 1.024 86 L CA -0.156 54.702 54.840 0.030 0.000 0.826 86 L CB 0.284 42.372 42.059 0.049 0.000 1.211 86 L HN 0.676 nan 8.230 nan 0.000 0.422 87 D N 4.306 124.725 120.400 0.032 0.000 2.757 87 D HA 0.451 5.091 4.640 -0.001 0.000 0.249 87 D C 0.703 177.028 176.300 0.042 0.000 1.168 87 D CA 0.259 54.278 54.000 0.032 0.000 0.870 87 D CB 2.036 42.848 40.800 0.020 0.000 1.411 87 D HN 0.761 nan 8.370 nan 0.000 0.525 88 G N 1.614 110.439 108.800 0.042 0.000 2.233 88 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.270 88 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.270 88 G C 1.046 175.982 174.900 0.061 0.000 1.011 88 G CA 0.767 45.893 45.100 0.043 0.000 0.762 88 G HN 1.317 nan 8.290 nan 0.000 0.511 89 G N -2.577 106.273 108.800 0.084 0.000 2.157 89 G HA2 0.258 4.218 3.960 -0.001 0.000 0.248 89 G HA3 0.258 4.218 3.960 -0.001 0.000 0.248 89 G C 0.517 175.554 174.900 0.229 0.000 0.979 89 G CA 1.142 46.319 45.100 0.129 0.000 0.650 89 G HN 2.328 nan 8.290 nan 0.000 0.529 90 A N -0.291 122.629 122.820 0.166 0.000 2.356 90 A HA 0.856 5.176 4.320 -0.001 0.000 0.323 90 A C -0.090 177.497 177.584 0.005 0.000 1.119 90 A CA -0.685 51.451 52.037 0.165 0.000 0.790 90 A CB 1.184 20.241 19.000 0.096 0.000 1.273 90 A HN 0.723 nan 8.150 nan 0.000 0.452 91 L N 2.046 123.164 121.223 -0.174 0.000 2.260 91 L HA 0.385 4.725 4.340 -0.001 0.000 0.289 91 L C -0.831 175.954 176.870 -0.142 0.000 1.057 91 L CA -0.539 54.161 54.840 -0.232 0.000 0.811 91 L CB 1.192 42.979 42.059 -0.453 0.000 1.184 91 L HN 0.416 nan 8.230 nan 0.000 0.429 92 V N 4.126 123.987 119.914 -0.087 0.000 2.347 92 V HA 0.281 4.400 4.120 -0.001 0.000 0.280 92 V C -0.025 176.022 176.094 -0.080 0.000 1.021 92 V CA -0.519 61.742 62.300 -0.066 0.000 0.847 92 V CB 1.407 33.212 31.823 -0.031 0.000 0.990 92 V HN 0.749 nan 8.190 nan 0.000 0.444 93 Q N 4.001 123.745 119.800 -0.092 0.000 2.293 93 Q HA 0.704 5.044 4.340 -0.001 0.000 0.261 93 Q C -1.687 174.275 176.000 -0.063 0.000 0.960 93 Q CA -0.486 55.253 55.803 -0.107 0.000 0.882 93 Q CB 2.187 30.838 28.738 -0.145 0.000 1.275 93 Q HN 0.570 nan 8.270 nan 0.000 0.445 94 V N 4.215 124.090 119.914 -0.064 0.000 2.487 94 V HA 0.349 4.468 4.120 -0.001 0.000 0.298 94 V C -0.725 175.345 176.094 -0.040 0.000 1.028 94 V CA -0.701 61.586 62.300 -0.023 0.000 0.860 94 V CB 1.762 33.577 31.823 -0.013 0.000 0.991 94 V HN 0.829 nan 8.190 nan 0.000 0.427 95 Q N 3.714 123.531 119.800 0.028 0.000 2.316 95 Q HA 0.609 4.949 4.340 -0.001 0.000 0.264 95 Q C -1.039 175.094 176.000 0.223 0.000 0.987 95 Q CA -0.682 55.148 55.803 0.044 0.000 0.852 95 Q CB 2.836 31.581 28.738 0.013 0.000 1.287 95 Q HN 0.578 nan 8.270 nan 0.000 0.448 96 K N 2.347 122.868 120.400 0.203 0.000 2.378 96 K HA 0.617 4.937 4.320 -0.001 0.000 0.252 96 K C -1.559 175.263 176.600 0.370 0.000 0.931 96 K CA -0.668 55.761 56.287 0.237 0.000 0.794 96 K CB 1.731 34.269 32.500 0.063 0.000 1.181 96 K HN 0.642 nan 8.250 nan 0.000 0.425 97 W N 1.587 122.857 121.300 -0.051 0.000 3.707 97 W HA 0.274 4.934 4.660 -0.001 0.000 0.294 97 W C -1.326 175.170 176.519 -0.037 0.000 1.248 97 W CA -0.769 56.548 57.345 -0.045 0.000 1.217 97 W CB 0.581 30.014 29.460 -0.046 0.000 1.306 97 W HN 0.558 nan 8.180 nan 0.000 0.532 98 D N 2.879 123.225 120.400 -0.089 0.000 2.701 98 D HA -0.156 4.483 4.640 -0.001 0.000 0.235 98 D C 1.442 177.573 176.300 -0.283 0.000 1.155 98 D CA 2.746 56.637 54.000 -0.182 0.000 0.649 98 D CB -1.252 39.445 40.800 -0.171 0.000 1.050 98 D HN 1.764 nan 8.370 nan 0.000 0.425 99 G N -0.760 107.901 108.800 -0.232 0.000 2.168 99 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.263 99 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.263 99 G C 0.378 175.092 174.900 -0.311 0.000 0.977 99 G CA 1.041 46.011 45.100 -0.217 0.000 0.659 99 G HN 0.526 nan 8.290 nan 0.000 0.533 100 K N -0.109 119.966 120.400 -0.541 0.000 2.258 100 K HA 0.777 5.097 4.320 -0.001 0.000 0.236 100 K C 0.030 176.296 176.600 -0.557 0.000 1.008 100 K CA -0.056 55.816 56.287 -0.692 0.000 0.869 100 K CB 1.920 33.676 32.500 -1.241 0.000 1.171 100 K HN 0.588 nan 8.250 nan 0.000 0.447 101 S N -0.679 114.817 115.700 -0.340 0.000 2.547 101 S HA 0.485 4.954 4.470 -0.001 0.000 0.270 101 S C -1.134 173.551 174.600 0.143 0.000 1.150 101 S CA -0.778 57.422 58.200 -0.001 0.000 0.850 101 S CB 2.029 65.229 63.200 -0.001 0.000 1.118 101 S HN 0.548 nan 8.310 nan 0.000 0.461 102 T N 0.873 115.597 114.554 0.284 0.000 2.900 102 T HA 0.718 5.068 4.350 -0.001 0.000 0.303 102 T C -1.300 173.508 174.700 0.180 0.000 1.142 102 T CA -0.242 62.020 62.100 0.270 0.000 1.007 102 T CB 1.901 71.010 68.868 0.402 0.000 1.156 102 T HN 0.805 nan 8.240 nan 0.000 0.490 103 T N 4.058 118.697 114.554 0.142 0.000 2.823 103 T HA 0.669 5.019 4.350 -0.001 0.000 0.279 103 T C -0.530 174.193 174.700 0.038 0.000 0.998 103 T CA -0.478 61.662 62.100 0.068 0.000 0.994 103 T CB 0.601 69.495 68.868 0.043 0.000 0.960 103 T HN 0.509 nan 8.240 nan 0.000 0.448 104 I N 3.115 123.681 120.570 -0.007 0.000 2.439 104 I HA 0.385 4.555 4.170 -0.001 0.000 0.285 104 I C -0.132 175.945 176.117 -0.067 0.000 1.021 104 I CA -0.772 60.498 61.300 -0.050 0.000 1.091 104 I CB 1.610 39.577 38.000 -0.055 0.000 1.242 104 I HN 0.296 nan 8.210 nan 0.000 0.439 105 K N 6.627 126.988 120.400 -0.066 0.000 2.206 105 K HA 0.628 4.948 4.320 -0.001 0.000 0.264 105 K C -0.737 175.818 176.600 -0.074 0.000 0.967 105 K CA -0.824 55.425 56.287 -0.063 0.000 0.844 105 K CB 2.084 34.565 32.500 -0.033 0.000 1.099 105 K HN 0.473 nan 8.250 nan 0.000 0.441 106 R N 3.014 123.455 120.500 -0.098 0.000 2.393 106 R HA 0.280 4.619 4.340 -0.001 0.000 0.315 106 R C -0.668 175.672 176.300 0.067 0.000 0.952 106 R CA -0.748 55.297 56.100 -0.091 0.000 0.842 106 R CB 1.526 31.688 30.300 -0.230 0.000 1.163 106 R HN 0.647 nan 8.270 nan 0.000 0.450 107 K N 1.308 121.800 120.400 0.153 0.000 2.509 107 K HA 0.534 4.854 4.320 -0.001 0.000 0.266 107 K C -0.718 175.916 176.600 0.056 0.000 0.987 107 K CA -1.268 55.155 56.287 0.226 0.000 0.868 107 K CB 1.728 34.288 32.500 0.098 0.000 1.421 107 K HN 0.092 nan 8.250 nan 0.000 0.444 108 R N 1.076 121.531 120.500 -0.075 0.000 2.428 108 R HA 0.316 4.656 4.340 -0.001 0.000 0.294 108 R C -1.122 175.133 176.300 -0.075 0.000 1.000 108 R CA -0.499 55.493 56.100 -0.180 0.000 0.960 108 R CB 0.773 30.892 30.300 -0.301 0.000 1.076 108 R HN 0.807 nan 8.270 nan 0.000 0.475 109 D N 1.130 121.500 120.400 -0.050 0.000 2.386 109 D HA 0.345 4.985 4.640 -0.001 0.000 0.247 109 D C 0.693 176.993 176.300 0.000 0.000 1.336 109 D CA 0.556 54.545 54.000 -0.017 0.000 0.976 109 D CB 0.954 41.749 40.800 -0.007 0.000 1.257 109 D HN 0.655 nan 8.370 nan 0.000 0.570 110 G N 4.742 113.543 108.800 0.001 0.000 2.561 110 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.289 110 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.289 110 G C 0.577 175.497 174.900 0.032 0.000 1.169 110 G CA 0.701 45.810 45.100 0.014 0.000 0.980 110 G HN 0.609 nan 8.290 nan 0.000 0.550 111 D N 1.007 121.442 120.400 0.058 0.000 2.363 111 D HA 0.242 4.881 4.640 -0.001 0.000 0.214 111 D C 0.744 177.169 176.300 0.207 0.000 1.093 111 D CA 0.442 54.505 54.000 0.104 0.000 0.837 111 D CB 0.224 41.066 40.800 0.071 0.000 0.948 111 D HN 0.424 nan 8.370 nan 0.000 0.507 112 K N 0.397 120.888 120.400 0.152 0.000 2.139 112 K HA 0.516 4.835 4.320 -0.001 0.000 0.243 112 K C -0.550 176.051 176.600 0.001 0.000 0.983 112 K CA -0.945 55.446 56.287 0.172 0.000 0.890 112 K CB 2.275 34.830 32.500 0.092 0.000 1.090 112 K HN 0.079 nan 8.250 nan 0.000 0.445 113 L N 1.173 122.308 121.223 -0.147 0.000 2.325 113 L HA 0.360 4.700 4.340 -0.001 0.000 0.281 113 L C -1.279 175.512 176.870 -0.131 0.000 1.004 113 L CA -0.834 53.750 54.840 -0.427 0.000 0.823 113 L CB 1.533 42.866 42.059 -1.211 0.000 1.236 113 L HN 0.178 nan 8.230 nan 0.000 0.415 114 V N 5.567 125.434 119.914 -0.078 0.000 2.459 114 V HA 0.441 4.560 4.120 -0.001 0.000 0.295 114 V C -0.269 175.810 176.094 -0.025 0.000 1.029 114 V CA -0.602 61.691 62.300 -0.013 0.000 0.874 114 V CB 1.868 33.685 31.823 -0.010 0.000 0.985 114 V HN 0.473 nan 8.190 nan 0.000 0.438 115 V N 4.343 124.254 119.914 -0.005 0.000 2.384 115 V HA 0.470 4.589 4.120 -0.001 0.000 0.287 115 V C -0.110 175.948 176.094 -0.060 0.000 1.020 115 V CA -0.539 61.732 62.300 -0.048 0.000 0.850 115 V CB 1.578 33.372 31.823 -0.049 0.000 0.987 115 V HN 0.961 nan 8.190 nan 0.000 0.436 116 E N 3.670 123.828 120.200 -0.071 0.000 2.165 116 E HA 0.524 4.874 4.350 -0.001 0.000 0.266 116 E C -1.452 175.076 176.600 -0.121 0.000 0.889 116 E CA -0.462 55.891 56.400 -0.079 0.000 0.756 116 E CB 1.452 31.127 29.700 -0.042 0.000 1.131 116 E HN 0.779 nan 8.360 nan 0.000 0.411 117 C N 4.030 123.201 119.300 -0.215 0.000 2.351 117 C HA 0.648 5.108 4.460 -0.001 0.000 0.326 117 C C -0.425 174.450 174.990 -0.192 0.000 1.272 117 C CA -0.805 57.996 59.018 -0.362 0.000 1.650 117 C CB 0.515 27.653 27.740 -1.003 0.000 2.257 117 C HN 0.481 nan 8.230 nan 0.000 0.505 118 V N 4.161 124.109 119.914 0.057 0.000 2.588 118 V HA 0.692 4.812 4.120 -0.001 0.000 0.304 118 V C -0.417 175.874 176.094 0.329 0.000 1.042 118 V CA -0.312 62.100 62.300 0.188 0.000 0.877 118 V CB 1.655 33.538 31.823 0.100 0.000 0.996 118 V HN 0.863 nan 8.190 nan 0.000 0.425 119 M N 4.602 124.397 119.600 0.324 0.000 2.149 119 M HA 0.510 4.990 4.480 -0.001 0.000 0.273 119 M C -0.311 176.050 176.300 0.102 0.000 0.972 119 M CA -0.417 55.002 55.300 0.199 0.000 0.984 119 M CB 1.026 33.672 32.600 0.077 0.000 1.699 119 M HN 0.604 nan 8.290 nan 0.000 0.462 120 K N 4.180 124.617 120.400 0.061 0.000 3.490 120 K HA -0.207 4.113 4.320 -0.001 0.000 0.273 120 K C 0.816 177.440 176.600 0.040 0.000 0.916 120 K CA 0.925 57.230 56.287 0.030 0.000 0.718 120 K CB -2.044 30.457 32.500 0.002 0.000 1.477 120 K HN 1.377 nan 8.250 nan 0.000 0.452 121 G N -1.440 107.391 108.800 0.053 0.000 2.320 121 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.242 121 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.242 121 G C 0.259 175.200 174.900 0.068 0.000 1.033 121 G CA 0.043 45.173 45.100 0.050 0.000 0.620 121 G HN 0.312 nan 8.290 nan 0.000 0.517 122 V N 2.998 122.967 119.914 0.091 0.000 2.470 122 V HA 0.537 4.657 4.120 -0.001 0.000 0.276 122 V C 0.837 177.033 176.094 0.169 0.000 1.040 122 V CA 0.662 63.034 62.300 0.119 0.000 1.008 122 V CB 0.937 32.834 31.823 0.125 0.000 0.990 122 V HN 0.877 nan 8.190 nan 0.000 0.477 123 T N 1.507 116.135 114.554 0.124 0.000 2.807 123 T HA 0.613 4.962 4.350 -0.001 0.000 0.279 123 T C -0.355 174.392 174.700 0.079 0.000 0.993 123 T CA -0.610 61.545 62.100 0.093 0.000 0.970 123 T CB 1.666 70.565 68.868 0.053 0.000 0.950 123 T HN 0.575 nan 8.240 nan 0.000 0.441 124 S N 1.866 117.582 115.700 0.028 0.000 2.503 124 S HA 0.706 5.176 4.470 -0.001 0.000 0.301 124 S C -0.678 173.907 174.600 -0.025 0.000 1.087 124 S CA -0.515 57.708 58.200 0.039 0.000 1.042 124 S CB 1.164 64.421 63.200 0.094 0.000 1.043 124 S HN 0.858 nan 8.310 nan 0.000 0.489 125 T N 5.386 119.936 114.554 -0.008 0.000 2.840 125 T HA 0.536 4.886 4.350 -0.001 0.000 0.287 125 T C -0.946 173.722 174.700 -0.054 0.000 0.991 125 T CA -0.794 61.287 62.100 -0.031 0.000 0.964 125 T CB 0.812 69.672 68.868 -0.013 0.000 0.954 125 T HN 0.531 nan 8.240 nan 0.000 0.438 126 R N 2.391 122.849 120.500 -0.071 0.000 2.480 126 R HA 0.641 4.981 4.340 -0.001 0.000 0.306 126 R C -1.130 175.146 176.300 -0.039 0.000 0.958 126 R CA -0.726 55.307 56.100 -0.111 0.000 0.861 126 R CB 2.038 32.252 30.300 -0.143 0.000 1.171 126 R HN 0.368 nan 8.270 nan 0.000 0.445 127 V N 4.135 123.984 119.914 -0.109 0.000 2.435 127 V HA 0.429 4.548 4.120 -0.001 0.000 0.290 127 V C -0.860 175.164 176.094 -0.116 0.000 1.030 127 V CA -0.680 61.598 62.300 -0.036 0.000 0.881 127 V CB 1.169 32.974 31.823 -0.030 0.000 0.983 127 V HN 0.557 nan 8.190 nan 0.000 0.445 128 Y N 2.525 122.820 120.300 -0.007 0.000 2.485 128 Y HA 0.603 5.152 4.550 -0.001 0.000 0.345 128 Y C 0.345 176.387 175.900 0.237 0.000 0.998 128 Y CA -0.869 57.286 58.100 0.093 0.000 1.059 128 Y CB 1.958 40.463 38.460 0.074 0.000 1.234 128 Y HN 0.762 nan 8.280 nan 0.000 0.461 129 E N 1.627 122.093 120.200 0.442 0.000 2.336 129 E HA 0.585 4.935 4.350 -0.001 0.000 0.267 129 E C -1.120 175.683 176.600 0.338 0.000 0.906 129 E CA -1.294 55.342 56.400 0.394 0.000 0.781 129 E CB 1.623 31.425 29.700 0.170 0.000 1.261 129 E HN 0.506 nan 8.360 nan 0.000 0.436 130 R N 0.643 121.156 120.500 0.021 0.000 2.623 130 R HA 0.288 4.628 4.340 -0.001 0.000 0.271 130 R C 0.115 176.316 176.300 -0.164 0.000 1.043 130 R CA 0.252 56.128 56.100 -0.374 0.000 1.083 130 R CB 0.739 30.729 30.300 -0.516 0.000 0.974 130 R HN 0.643 nan 8.270 nan 0.000 0.436 131 A N 0.000 122.710 122.820 -0.184 0.000 2.254 131 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 131 A CA 0.000 51.984 52.037 -0.089 0.000 0.836 131 A CB 0.000 18.965 19.000 -0.058 0.000 0.831 131 A HN 0.000 nan 8.150 nan 0.000 0.486