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 1k73_1_X DATA FIRST_RESID 1 DATA SEQUENCE MHALVQLRGE VNMHTDIQDT LEMLNIHHVN HCTLVPETDA YRGMVAKVND DATA SEQUENCE FVAFGEPSQE TLETVLATRA EPLEGDADVD DEWVAEHTDY DDISGLAFAL DATA SEQUENCE LSEETTLREQ GLSPTLRLHP PRGGHDGVKH PVKEGGQLGK HDTEGIDDLL DATA SEQUENCE EAMR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.161 176.300 -0.231 0.000 1.140 1 M CA 0.000 55.144 55.300 -0.260 0.000 0.988 1 M CB 0.000 32.492 32.600 -0.180 0.000 1.302 2 H N 1.630 120.680 119.070 -0.034 0.000 2.573 2 H HA 0.844 5.400 4.556 -0.000 0.000 0.351 2 H C -0.122 175.208 175.328 0.005 0.000 1.163 2 H CA -0.625 55.439 56.048 0.028 0.000 1.205 2 H CB 2.014 31.844 29.762 0.113 0.000 1.605 2 H HN 0.749 nan 8.280 nan 0.000 0.525 3 A N 3.186 126.115 122.820 0.181 0.000 2.274 3 A HA 0.409 4.729 4.320 -0.000 0.000 0.309 3 A C -0.823 176.816 177.584 0.092 0.000 1.226 3 A CA -0.541 51.545 52.037 0.083 0.000 0.853 3 A CB 0.264 19.291 19.000 0.045 0.000 1.146 3 A HN 0.570 nan 8.150 nan 0.000 0.518 4 L N 3.708 124.969 121.223 0.063 0.000 2.313 4 L HA 0.578 4.918 4.340 -0.000 0.000 0.283 4 L C -1.163 175.741 176.870 0.056 0.000 1.013 4 L CA -0.655 54.226 54.840 0.068 0.000 0.816 4 L CB 1.809 43.891 42.059 0.039 0.000 1.236 4 L HN 0.470 nan 8.230 nan 0.000 0.419 5 V N 3.973 123.920 119.914 0.056 0.000 2.483 5 V HA 0.246 4.365 4.120 -0.000 0.000 0.297 5 V C -0.163 175.975 176.094 0.073 0.000 1.027 5 V CA -0.676 61.660 62.300 0.060 0.000 0.855 5 V CB 1.795 33.639 31.823 0.034 0.000 0.995 5 V HN 0.753 nan 8.190 nan 0.000 0.424 6 Q N 3.692 123.545 119.800 0.088 0.000 2.296 6 Q HA 0.424 4.764 4.340 -0.000 0.000 0.262 6 Q C -0.130 175.926 176.000 0.093 0.000 0.981 6 Q CA 0.007 55.863 55.803 0.088 0.000 0.905 6 Q CB 0.951 29.728 28.738 0.065 0.000 1.186 6 Q HN 0.807 nan 8.270 nan 0.000 0.399 7 L N 3.101 124.382 121.223 0.097 0.000 2.817 7 L HA 0.361 4.701 4.340 -0.000 0.000 0.248 7 L C 0.247 177.181 176.870 0.106 0.000 1.133 7 L CA -0.023 54.870 54.840 0.088 0.000 0.935 7 L CB 0.442 42.506 42.059 0.008 0.000 1.266 7 L HN 0.542 nan 8.230 nan 0.000 0.535 8 R N 0.006 120.591 120.500 0.142 0.000 2.599 8 R HA 0.500 4.840 4.340 -0.000 0.000 0.295 8 R C 0.101 176.484 176.300 0.138 0.000 0.963 8 R CA -0.546 55.659 56.100 0.174 0.000 0.883 8 R CB 1.930 32.408 30.300 0.296 0.000 1.171 8 R HN -0.025 nan 8.270 nan 0.000 0.450 9 G N 0.649 109.502 108.800 0.089 0.000 2.684 9 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.255 9 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.255 9 G C 0.704 175.590 174.900 -0.024 0.000 1.219 9 G CA -0.318 44.798 45.100 0.027 0.000 0.901 9 G HN 0.840 nan 8.290 nan 0.000 0.548 10 E N -1.244 118.920 120.200 -0.061 0.000 2.158 10 E HA -0.044 4.305 4.350 -0.000 0.000 0.191 10 E C 0.709 177.254 176.600 -0.092 0.000 0.982 10 E CA 0.046 56.381 56.400 -0.108 0.000 0.823 10 E CB -0.192 29.448 29.700 -0.099 0.000 0.766 10 E HN 0.124 nan 8.360 nan 0.000 0.468 11 V N 3.448 123.332 119.914 -0.050 0.000 2.509 11 V HA -0.121 3.999 4.120 -0.000 0.000 0.297 11 V C 0.301 176.370 176.094 -0.041 0.000 1.014 11 V CA 0.700 62.977 62.300 -0.039 0.000 1.127 11 V CB -0.315 31.497 31.823 -0.018 0.000 0.925 11 V HN 0.489 nan 8.190 nan 0.000 0.480 12 N N 0.880 119.545 118.700 -0.059 0.000 2.936 12 N HA -0.196 4.544 4.740 -0.000 0.000 0.236 12 N C 0.074 175.509 175.510 -0.126 0.000 0.930 12 N CA 1.647 54.653 53.050 -0.073 0.000 0.966 12 N CB -0.867 37.597 38.487 -0.038 0.000 1.090 12 N HN 0.915 nan 8.380 nan 0.000 0.592 13 M N 0.294 119.794 119.600 -0.168 0.000 2.249 13 M HA 0.322 4.802 4.480 -0.000 0.000 0.351 13 M C 0.350 176.497 176.300 -0.255 0.000 1.180 13 M CA -0.326 54.789 55.300 -0.308 0.000 1.127 13 M CB 0.828 33.043 32.600 -0.642 0.000 1.546 13 M HN -0.039 nan 8.290 nan 0.000 0.461 14 H N 2.910 121.893 119.070 -0.144 0.000 3.092 14 H HA -0.039 4.517 4.556 -0.000 0.000 0.332 14 H C 0.812 176.064 175.328 -0.127 0.000 1.029 14 H CA 1.002 56.993 56.048 -0.094 0.000 1.376 14 H CB 0.565 30.297 29.762 -0.049 0.000 1.329 14 H HN 0.858 nan 8.280 nan 0.000 0.598 15 T N 1.725 116.316 114.554 0.062 0.000 2.777 15 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 15 T C 1.479 176.163 174.700 -0.027 0.000 1.040 15 T CA 1.435 63.529 62.100 -0.010 0.000 1.141 15 T CB -0.069 68.798 68.868 -0.002 0.000 0.868 15 T HN 0.699 nan 8.240 nan 0.000 0.444 16 D N 1.197 121.589 120.400 -0.014 0.000 2.310 16 D HA -0.049 4.591 4.640 -0.000 0.000 0.212 16 D C 1.840 178.111 176.300 -0.049 0.000 0.965 16 D CA 0.601 54.578 54.000 -0.039 0.000 0.879 16 D CB -0.546 40.223 40.800 -0.052 0.000 0.921 16 D HN 0.408 nan 8.370 nan 0.000 0.510 17 I N -0.175 120.368 120.570 -0.045 0.000 2.400 17 I HA -0.141 4.029 4.170 -0.000 0.000 0.248 17 I C 2.737 178.766 176.117 -0.147 0.000 1.109 17 I CA 0.505 61.754 61.300 -0.085 0.000 1.425 17 I CB -0.274 37.658 38.000 -0.114 0.000 1.094 17 I HN 0.007 nan 8.210 nan 0.000 0.425 18 Q N 0.883 120.585 119.800 -0.164 0.000 2.119 18 Q HA -0.222 4.118 4.340 -0.000 0.000 0.201 18 Q C 1.599 177.515 176.000 -0.140 0.000 0.972 18 Q CA 1.553 57.250 55.803 -0.176 0.000 0.847 18 Q CB 0.154 28.796 28.738 -0.160 0.000 0.903 18 Q HN 0.417 nan 8.270 nan 0.000 0.433 19 D N -0.557 119.781 120.400 -0.103 0.000 2.178 19 D HA -0.112 4.528 4.640 -0.000 0.000 0.201 19 D C 1.718 177.962 176.300 -0.093 0.000 0.980 19 D CA 1.361 55.309 54.000 -0.087 0.000 0.842 19 D CB -0.194 40.570 40.800 -0.060 0.000 0.948 19 D HN 0.236 nan 8.370 nan 0.000 0.472 20 T N 1.089 115.590 114.554 -0.088 0.000 2.746 20 T HA -0.056 4.294 4.350 -0.000 0.000 0.267 20 T C 2.202 176.849 174.700 -0.089 0.000 1.039 20 T CA 0.505 62.560 62.100 -0.075 0.000 1.142 20 T CB -0.199 68.633 68.868 -0.060 0.000 0.866 20 T HN 0.139 nan 8.240 nan 0.000 0.444 21 L N 0.582 121.735 121.223 -0.117 0.000 2.131 21 L HA -0.069 4.271 4.340 -0.000 0.000 0.210 21 L C 2.640 179.380 176.870 -0.217 0.000 1.092 21 L CA 1.318 56.078 54.840 -0.134 0.000 0.759 21 L CB -0.486 41.485 42.059 -0.146 0.000 0.903 21 L HN 0.332 nan 8.230 nan 0.000 0.435 22 E N -0.308 119.731 120.200 -0.268 0.000 2.208 22 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 22 E C 2.178 178.652 176.600 -0.210 0.000 0.988 22 E CA 0.864 57.007 56.400 -0.427 0.000 0.828 22 E CB 0.025 29.547 29.700 -0.298 0.000 0.763 22 E HN 0.507 nan 8.360 nan 0.000 0.478 23 M N 0.042 119.579 119.600 -0.105 0.000 2.562 23 M HA -0.000 4.480 4.480 -0.000 0.000 0.257 23 M C 1.249 177.549 176.300 0.001 0.000 1.099 23 M CA 0.719 55.997 55.300 -0.036 0.000 1.099 23 M CB 0.396 32.972 32.600 -0.040 0.000 1.427 23 M HN 0.052 nan 8.290 nan 0.000 0.489 24 L N 0.593 121.804 121.223 -0.019 0.000 2.791 24 L HA 0.162 4.502 4.340 -0.000 0.000 0.239 24 L C 0.091 176.974 176.870 0.023 0.000 1.203 24 L CA -0.216 54.647 54.840 0.038 0.000 1.002 24 L CB -0.335 41.745 42.059 0.035 0.000 1.295 24 L HN 0.405 nan 8.230 nan 0.000 0.504 25 N N 1.086 119.789 118.700 0.006 0.000 2.741 25 N HA -0.209 4.531 4.740 -0.000 0.000 0.251 25 N C 0.035 175.602 175.510 0.095 0.000 1.112 25 N CA 1.167 54.274 53.050 0.096 0.000 0.750 25 N CB -1.448 37.116 38.487 0.129 0.000 1.119 25 N HN 0.556 nan 8.380 nan 0.000 0.561 26 I N -2.094 118.419 120.570 -0.095 0.000 2.362 26 I HA 0.400 4.570 4.170 -0.000 0.000 0.289 26 I C 0.309 176.292 176.117 -0.224 0.000 0.994 26 I CA -0.575 60.733 61.300 0.014 0.000 1.158 26 I CB 1.090 39.107 38.000 0.028 0.000 1.315 26 I HN -0.088 nan 8.210 nan 0.000 0.451 27 H N 4.652 123.696 119.070 -0.045 0.000 2.923 27 H HA 0.453 5.009 4.556 -0.000 0.000 0.268 27 H C -0.688 174.206 175.328 -0.723 0.000 1.148 27 H CA -0.213 55.643 56.048 -0.319 0.000 1.146 27 H CB 0.227 29.792 29.762 -0.328 0.000 1.607 27 H HN 0.584 nan 8.280 nan 0.000 0.566 28 H N -0.971 117.979 119.070 -0.200 0.000 3.008 28 H HA 0.254 4.810 4.556 -0.000 0.000 0.354 28 H C -0.496 174.674 175.328 -0.263 0.000 1.252 28 H CA -0.916 54.916 56.048 -0.361 0.000 1.117 28 H CB 1.638 30.933 29.762 -0.779 0.000 1.857 28 H HN -0.133 nan 8.280 nan 0.000 0.547 29 V N 2.211 122.111 119.914 -0.022 0.000 2.843 29 V HA -0.065 4.055 4.120 -0.000 0.000 0.305 29 V C 0.739 176.865 176.094 0.054 0.000 1.065 29 V CA 0.204 62.518 62.300 0.023 0.000 1.116 29 V CB 0.330 32.175 31.823 0.037 0.000 0.968 29 V HN 0.894 nan 8.190 nan 0.000 0.487 30 N N 0.557 119.323 118.700 0.109 0.000 2.965 30 N HA -0.183 4.557 4.740 -0.000 0.000 0.232 30 N C 0.129 175.789 175.510 0.250 0.000 0.913 30 N CA 1.109 54.250 53.050 0.152 0.000 0.981 30 N CB -1.477 37.083 38.487 0.121 0.000 1.077 30 N HN 0.905 nan 8.380 nan 0.000 0.589 31 H N -0.431 118.687 119.070 0.080 0.000 2.548 31 H HA 0.435 4.991 4.556 -0.000 0.000 0.331 31 H C 0.093 175.454 175.328 0.055 0.000 1.093 31 H CA -0.118 55.977 56.048 0.078 0.000 1.367 31 H CB 1.477 31.313 29.762 0.123 0.000 1.455 31 H HN 0.286 nan 8.280 nan 0.000 0.519 32 C N 3.386 122.753 119.300 0.112 0.000 2.561 32 C HA 0.620 5.080 4.460 -0.000 0.000 0.319 32 C C 0.044 175.052 174.990 0.029 0.000 1.198 32 C CA -0.105 58.949 59.018 0.060 0.000 1.665 32 C CB 1.547 29.307 27.740 0.033 0.000 2.258 32 C HN 0.864 nan 8.230 nan 0.000 0.493 33 T N 3.658 118.227 114.554 0.025 0.000 2.864 33 T HA 0.622 4.971 4.350 -0.000 0.000 0.299 33 T C -1.619 173.074 174.700 -0.011 0.000 1.166 33 T CA -0.464 61.639 62.100 0.005 0.000 1.007 33 T CB 1.085 69.963 68.868 0.017 0.000 1.219 33 T HN 0.709 nan 8.240 nan 0.000 0.506 34 L N 2.934 124.134 121.223 -0.039 0.000 2.296 34 L HA 0.819 5.159 4.340 -0.000 0.000 0.286 34 L C -0.390 176.402 176.870 -0.132 0.000 1.023 34 L CA -1.130 53.672 54.840 -0.062 0.000 0.812 34 L CB 1.688 43.706 42.059 -0.069 0.000 1.223 34 L HN 0.406 nan 8.230 nan 0.000 0.421 35 V N 4.939 124.758 119.914 -0.159 0.000 2.588 35 V HA 0.595 4.715 4.120 -0.000 0.000 0.304 35 V C -2.470 173.397 176.094 -0.378 0.000 1.042 35 V CA -2.155 59.926 62.300 -0.365 0.000 0.877 35 V CB 2.609 34.225 31.823 -0.345 0.000 0.996 35 V HN 0.489 nan 8.190 nan 0.000 0.425 36 P HA 0.179 nan 4.420 nan 0.000 0.269 36 P C -0.827 176.343 177.300 -0.218 0.000 1.209 36 P CA 0.154 63.062 63.100 -0.320 0.000 0.776 36 P CB 0.324 31.864 31.700 -0.267 0.000 0.876 37 E N 1.536 121.652 120.200 -0.141 0.000 1.861 37 E HA 0.172 4.522 4.350 -0.000 0.000 0.263 37 E C -0.326 176.285 176.600 0.017 0.000 1.137 37 E CA -0.036 56.325 56.400 -0.066 0.000 0.944 37 E CB -0.010 29.602 29.700 -0.146 0.000 1.092 37 E HN 0.408 nan 8.360 nan 0.000 0.420 38 T N 0.677 115.294 114.554 0.105 0.000 2.926 38 T HA 0.118 4.468 4.350 -0.000 0.000 0.289 38 T C 0.675 175.435 174.700 0.100 0.000 1.054 38 T CA -0.861 61.309 62.100 0.117 0.000 1.015 38 T CB 1.569 70.550 68.868 0.188 0.000 1.167 38 T HN 0.178 nan 8.240 nan 0.000 0.526 39 D N 1.051 121.485 120.400 0.057 0.000 2.097 39 D HA -0.089 4.551 4.640 -0.000 0.000 0.195 39 D C 2.248 178.557 176.300 0.016 0.000 0.989 39 D CA 1.423 55.443 54.000 0.033 0.000 0.827 39 D CB -0.395 40.414 40.800 0.014 0.000 0.966 39 D HN 0.589 nan 8.370 nan 0.000 0.456 40 A N 0.092 122.904 122.820 -0.014 0.000 1.908 40 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 40 A C 2.102 179.616 177.584 -0.117 0.000 1.181 40 A CA 1.237 53.216 52.037 -0.097 0.000 0.627 40 A CB -1.075 17.820 19.000 -0.176 0.000 0.818 40 A HN 0.296 nan 8.150 nan 0.000 0.445 41 Y N -1.134 119.153 120.300 -0.022 0.000 2.395 41 Y HA -0.044 4.506 4.550 -0.000 0.000 0.293 41 Y C 2.615 178.490 175.900 -0.042 0.000 1.123 41 Y CA 1.341 59.422 58.100 -0.031 0.000 1.227 41 Y CB -0.059 38.387 38.460 -0.023 0.000 1.012 41 Y HN 0.261 nan 8.280 nan 0.000 0.552 42 R N 0.079 120.653 120.500 0.124 0.000 2.081 42 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 42 R C 2.465 178.768 176.300 0.004 0.000 1.131 42 R CA 1.410 57.544 56.100 0.056 0.000 0.960 42 R CB -0.703 29.635 30.300 0.062 0.000 0.856 42 R HN 0.407 nan 8.270 nan 0.000 0.436 43 G N 0.483 109.283 108.800 0.000 0.000 2.422 43 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 43 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 43 G C 1.421 176.303 174.900 -0.030 0.000 1.146 43 G CA 0.811 45.901 45.100 -0.018 0.000 0.769 43 G HN 0.232 nan 8.290 nan 0.000 0.547 44 M N 0.635 120.216 119.600 -0.031 0.000 2.086 44 M HA -0.071 4.409 4.480 -0.000 0.000 0.261 44 M C 2.843 179.113 176.300 -0.050 0.000 1.067 44 M CA 1.672 56.953 55.300 -0.033 0.000 1.116 44 M CB -0.524 32.066 32.600 -0.018 0.000 1.348 44 M HN 0.240 nan 8.290 nan 0.000 0.407 45 V N -1.675 118.185 119.914 -0.091 0.000 2.667 45 V HA -0.042 4.078 4.120 -0.000 0.000 0.252 45 V C 2.306 178.266 176.094 -0.222 0.000 1.065 45 V CA 1.568 63.730 62.300 -0.230 0.000 1.083 45 V CB -1.456 30.092 31.823 -0.458 0.000 0.692 45 V HN 0.349 nan 8.190 nan 0.000 0.468 46 A N 0.557 123.300 122.820 -0.128 0.000 1.930 46 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 46 A C 2.401 179.984 177.584 -0.001 0.000 1.175 46 A CA 2.014 54.020 52.037 -0.052 0.000 0.627 46 A CB -0.604 18.387 19.000 -0.015 0.000 0.815 46 A HN 0.615 nan 8.150 nan 0.000 0.443 47 K N -0.438 119.961 120.400 -0.002 0.000 2.148 47 K HA -0.031 4.289 4.320 -0.000 0.000 0.204 47 K C 1.295 177.947 176.600 0.087 0.000 1.050 47 K CA 1.391 57.697 56.287 0.032 0.000 0.942 47 K CB -0.083 32.420 32.500 0.005 0.000 0.724 47 K HN 0.243 nan 8.250 nan 0.000 0.446 48 V N 2.023 121.974 119.914 0.062 0.000 3.608 48 V HA -0.118 4.002 4.120 -0.000 0.000 0.269 48 V C 1.879 178.084 176.094 0.185 0.000 1.245 48 V CA 0.574 62.953 62.300 0.133 0.000 1.138 48 V CB -0.374 31.476 31.823 0.045 0.000 0.841 48 V HN 0.478 nan 8.190 nan 0.000 0.451 49 N N 1.661 120.424 118.700 0.105 0.000 2.165 49 N HA -0.279 4.461 4.740 -0.000 0.000 0.198 49 N C 1.138 176.715 175.510 0.112 0.000 0.999 49 N CA 2.241 55.375 53.050 0.140 0.000 0.893 49 N CB -0.045 38.516 38.487 0.123 0.000 1.025 49 N HN 0.526 nan 8.380 nan 0.000 0.456 50 D N -1.302 119.108 120.400 0.016 0.000 2.340 50 D HA -0.020 4.620 4.640 -0.000 0.000 0.220 50 D C 0.108 176.070 176.300 -0.564 0.000 1.039 50 D CA 0.364 54.185 54.000 -0.297 0.000 0.866 50 D CB -0.057 40.445 40.800 -0.496 0.000 0.913 50 D HN 0.383 nan 8.370 nan 0.000 0.523 51 F N 0.155 120.121 119.950 0.028 0.000 2.791 51 F HA 0.261 4.788 4.527 -0.000 0.000 0.316 51 F C 0.210 176.022 175.800 0.020 0.000 1.134 51 F CA -0.433 57.573 58.000 0.011 0.000 1.222 51 F CB 0.880 39.880 39.000 -0.000 0.000 1.034 51 F HN -0.311 nan 8.300 nan 0.000 0.516 52 V N -0.102 119.916 119.914 0.173 0.000 3.182 52 V HA 0.897 5.017 4.120 -0.000 0.000 0.308 52 V C -1.386 174.791 176.094 0.138 0.000 1.240 52 V CA -1.007 61.383 62.300 0.151 0.000 1.063 52 V CB 2.302 34.220 31.823 0.159 0.000 1.076 52 V HN -0.003 nan 8.190 nan 0.000 0.446 53 A N 2.432 125.304 122.820 0.087 0.000 2.356 53 A HA 0.963 5.283 4.320 -0.000 0.000 0.310 53 A C -1.210 176.360 177.584 -0.023 0.000 1.075 53 A CA -0.371 51.617 52.037 -0.082 0.000 0.746 53 A CB 1.115 19.954 19.000 -0.269 0.000 1.221 53 A HN 1.536 nan 8.150 nan 0.000 0.443 54 F N 0.243 120.043 119.950 -0.249 0.000 2.645 54 F HA 0.943 5.470 4.527 -0.000 0.000 0.310 54 F C 0.011 175.684 175.800 -0.212 0.000 1.102 54 F CA -0.268 57.612 58.000 -0.199 0.000 0.952 54 F CB 1.357 40.264 39.000 -0.156 0.000 1.326 54 F HN 1.308 nan 8.300 nan 0.000 0.456 55 G N 0.677 109.454 108.800 -0.038 0.000 2.316 55 G HA2 0.342 4.302 3.960 -0.000 0.000 0.296 55 G HA3 0.342 4.302 3.960 -0.000 0.000 0.296 55 G C -2.398 172.662 174.900 0.266 0.000 1.399 55 G CA -0.992 44.072 45.100 -0.060 0.000 0.833 55 G HN 1.044 nan 8.290 nan 0.000 0.565 56 E N 1.390 121.805 120.200 0.358 0.000 2.152 56 E HA 0.472 4.822 4.350 -0.000 0.000 0.285 56 E C -2.016 174.644 176.600 0.100 0.000 1.043 56 E CA -1.802 54.736 56.400 0.231 0.000 0.839 56 E CB 1.388 31.177 29.700 0.148 0.000 1.069 56 E HN 0.260 nan 8.360 nan 0.000 0.399 57 P HA 0.042 nan 4.420 nan 0.000 0.278 57 P C -0.610 176.705 177.300 0.026 0.000 1.258 57 P CA -0.515 62.606 63.100 0.036 0.000 0.811 57 P CB 1.311 33.025 31.700 0.023 0.000 1.063 58 S N 0.122 115.837 115.700 0.025 0.000 2.632 58 S HA 0.067 4.537 4.470 -0.000 0.000 0.267 58 S C 1.441 176.056 174.600 0.025 0.000 1.276 58 S CA -0.144 58.071 58.200 0.026 0.000 0.998 58 S CB 0.887 64.102 63.200 0.026 0.000 0.953 58 S HN 0.464 nan 8.310 nan 0.000 0.547 59 Q N 1.043 120.866 119.800 0.037 0.000 2.045 59 Q HA -0.212 4.128 4.340 -0.000 0.000 0.206 59 Q C 1.812 177.832 176.000 0.034 0.000 0.991 59 Q CA 2.531 58.363 55.803 0.048 0.000 0.851 59 Q CB -0.520 28.265 28.738 0.079 0.000 0.911 59 Q HN 0.886 nan 8.270 nan 0.000 0.418 60 E N -0.684 119.534 120.200 0.029 0.000 2.033 60 E HA -0.209 4.141 4.350 -0.000 0.000 0.199 60 E C 2.110 178.719 176.600 0.015 0.000 1.011 60 E CA 1.812 58.225 56.400 0.021 0.000 0.815 60 E CB -0.480 29.231 29.700 0.019 0.000 0.755 60 E HN 0.422 nan 8.360 nan 0.000 0.451 61 T N 2.146 116.708 114.554 0.014 0.000 2.653 61 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 61 T C 1.888 176.591 174.700 0.004 0.000 1.035 61 T CA 1.334 63.439 62.100 0.010 0.000 1.154 61 T CB -0.389 68.486 68.868 0.013 0.000 0.862 61 T HN 0.019 nan 8.240 nan 0.000 0.441 62 L N 1.211 122.436 121.223 0.003 0.000 2.042 62 L HA -0.061 4.279 4.340 -0.000 0.000 0.210 62 L C 2.313 179.178 176.870 -0.009 0.000 1.076 62 L CA 1.773 56.609 54.840 -0.007 0.000 0.749 62 L CB -0.721 41.331 42.059 -0.012 0.000 0.893 62 L HN 0.289 nan 8.230 nan 0.000 0.432 63 E N -1.425 118.776 120.200 0.000 0.000 2.077 63 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 63 E C 1.922 178.520 176.600 -0.003 0.000 0.989 63 E CA 1.726 58.127 56.400 0.002 0.000 0.800 63 E CB -0.099 29.609 29.700 0.013 0.000 0.746 63 E HN 0.540 nan 8.360 nan 0.000 0.452 64 T N 0.432 114.985 114.554 -0.002 0.000 2.746 64 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 64 T C 2.032 176.723 174.700 -0.014 0.000 1.039 64 T CA 1.004 63.100 62.100 -0.006 0.000 1.142 64 T CB -0.141 68.724 68.868 -0.004 0.000 0.866 64 T HN -0.018 nan 8.240 nan 0.000 0.444 65 V N 1.316 121.222 119.914 -0.015 0.000 2.379 65 V HA -0.055 4.065 4.120 -0.000 0.000 0.245 65 V C 2.484 178.557 176.094 -0.035 0.000 1.044 65 V CA 1.224 63.511 62.300 -0.021 0.000 1.036 65 V CB -0.619 31.195 31.823 -0.015 0.000 0.664 65 V HN 0.418 nan 8.190 nan 0.000 0.453 66 L N -0.034 121.168 121.223 -0.036 0.000 1.989 66 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 66 L C 2.764 179.599 176.870 -0.058 0.000 1.071 66 L CA 1.825 56.634 54.840 -0.050 0.000 0.749 66 L CB -0.801 41.234 42.059 -0.040 0.000 0.890 66 L HN 0.384 nan 8.230 nan 0.000 0.431 67 A N -1.003 121.795 122.820 -0.037 0.000 1.865 67 A HA -0.271 4.048 4.320 -0.000 0.000 0.217 67 A C 2.414 179.969 177.584 -0.048 0.000 1.191 67 A CA 2.611 54.628 52.037 -0.034 0.000 0.623 67 A CB -1.052 17.940 19.000 -0.013 0.000 0.826 67 A HN 0.400 nan 8.150 nan 0.000 0.444 68 T N -1.594 112.935 114.554 -0.042 0.000 2.777 68 T HA -0.062 4.288 4.350 -0.000 0.000 0.266 68 T C 1.421 176.088 174.700 -0.056 0.000 1.040 68 T CA 1.295 63.368 62.100 -0.044 0.000 1.141 68 T CB -0.144 68.702 68.868 -0.036 0.000 0.868 68 T HN 0.359 nan 8.240 nan 0.000 0.444 69 R N 0.531 120.993 120.500 -0.063 0.000 2.629 69 R HA 0.506 4.846 4.340 -0.000 0.000 0.386 69 R C -0.018 176.217 176.300 -0.109 0.000 1.071 69 R CA -0.169 55.885 56.100 -0.076 0.000 1.104 69 R CB 0.149 30.415 30.300 -0.055 0.000 1.370 69 R HN 0.328 nan 8.270 nan 0.000 0.574 70 A N 1.178 123.918 122.820 -0.132 0.000 2.316 70 A HA 0.518 4.838 4.320 -0.000 0.000 0.284 70 A C -0.195 177.243 177.584 -0.244 0.000 1.115 70 A CA -0.121 51.810 52.037 -0.176 0.000 0.812 70 A CB 0.908 19.797 19.000 -0.184 0.000 1.064 70 A HN 0.173 nan 8.150 nan 0.000 0.489 71 E N 1.299 121.343 120.200 -0.260 0.000 2.393 71 E HA 0.431 4.781 4.350 -0.000 0.000 0.273 71 E C -2.801 173.601 176.600 -0.329 0.000 0.918 71 E CA -1.924 54.302 56.400 -0.290 0.000 0.773 71 E CB 2.162 31.752 29.700 -0.183 0.000 1.275 71 E HN 0.397 nan 8.360 nan 0.000 0.451 72 P HA 0.046 nan 4.420 nan 0.000 0.274 72 P C 0.511 177.766 177.300 -0.076 0.000 1.246 72 P CA -0.448 62.527 63.100 -0.208 0.000 0.795 72 P CB 0.615 32.268 31.700 -0.078 0.000 1.006 73 L N -0.012 121.212 121.223 0.003 0.000 2.187 73 L HA -0.094 4.246 4.340 -0.000 0.000 0.213 73 L C 0.556 177.427 176.870 0.002 0.000 1.100 73 L CA 2.013 56.859 54.840 0.010 0.000 0.765 73 L CB -0.821 41.262 42.059 0.040 0.000 0.904 73 L HN 0.453 nan 8.230 nan 0.000 0.437 74 E N -2.225 117.979 120.200 0.006 0.000 2.321 74 E HA 0.526 4.876 4.350 -0.000 0.000 0.278 74 E C -0.297 176.305 176.600 0.004 0.000 0.902 74 E CA -0.077 56.326 56.400 0.005 0.000 0.758 74 E CB 1.707 31.418 29.700 0.018 0.000 1.213 74 E HN 0.064 nan 8.360 nan 0.000 0.426 75 G N 2.274 111.070 108.800 -0.007 0.000 2.603 75 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.686 75 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.686 75 G C -0.146 174.737 174.900 -0.028 0.000 1.286 75 G CA -0.474 44.624 45.100 -0.004 0.000 0.871 75 G HN 0.582 nan 8.290 nan 0.000 0.568 76 D N 0.369 120.760 120.400 -0.016 0.000 2.194 76 D HA 0.230 4.870 4.640 -0.000 0.000 0.204 76 D C 2.094 178.366 176.300 -0.047 0.000 0.964 76 D CA 1.434 55.416 54.000 -0.029 0.000 0.846 76 D CB -0.338 40.456 40.800 -0.010 0.000 0.962 76 D HN 1.287 nan 8.370 nan 0.000 0.490 77 A N 1.728 124.539 122.820 -0.015 0.000 2.602 77 A HA -0.169 4.151 4.320 -0.000 0.000 0.256 77 A C -0.198 177.298 177.584 -0.147 0.000 0.956 77 A CA 0.493 52.525 52.037 -0.008 0.000 0.878 77 A CB -0.066 19.000 19.000 0.110 0.000 0.834 77 A HN 0.001 nan 8.150 nan 0.000 0.473 78 D N 1.285 121.637 120.400 -0.080 0.000 2.389 78 D HA 0.364 5.004 4.640 -0.000 0.000 0.247 78 D C 0.001 176.162 176.300 -0.233 0.000 1.128 78 D CA 0.029 53.954 54.000 -0.125 0.000 0.884 78 D CB 1.105 41.887 40.800 -0.029 0.000 1.194 78 D HN 0.208 nan 8.370 nan 0.000 0.441 79 V N 3.696 123.420 119.914 -0.317 0.000 2.258 79 V HA 0.155 4.275 4.120 -0.000 0.000 0.258 79 V C -0.056 176.005 176.094 -0.055 0.000 1.121 79 V CA -0.508 61.572 62.300 -0.367 0.000 0.942 79 V CB -0.048 31.472 31.823 -0.504 0.000 1.170 79 V HN 0.500 nan 8.190 nan 0.000 0.487 80 D N 1.316 121.779 120.400 0.106 0.000 2.494 80 D HA 0.281 4.921 4.640 -0.000 0.000 0.259 80 D C 0.801 177.212 176.300 0.186 0.000 1.109 80 D CA -0.823 53.248 54.000 0.118 0.000 1.040 80 D CB 0.776 41.638 40.800 0.103 0.000 1.175 80 D HN 0.065 nan 8.370 nan 0.000 0.584 81 D N -0.408 120.071 120.400 0.132 0.000 2.106 81 D HA -0.229 4.411 4.640 -0.000 0.000 0.191 81 D C 1.525 177.918 176.300 0.155 0.000 0.997 81 D CA 1.514 55.593 54.000 0.131 0.000 0.834 81 D CB -0.035 40.817 40.800 0.087 0.000 0.956 81 D HN 0.741 nan 8.370 nan 0.000 0.448 82 E N -0.267 120.017 120.200 0.140 0.000 2.058 82 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 82 E C 2.171 178.866 176.600 0.159 0.000 0.997 82 E CA 1.169 57.638 56.400 0.115 0.000 0.801 82 E CB -0.315 29.440 29.700 0.093 0.000 0.746 82 E HN 0.363 nan 8.360 nan 0.000 0.450 83 W N 0.664 122.017 121.300 0.089 0.000 2.333 83 W HA -0.269 4.391 4.660 -0.000 0.000 0.316 83 W C 2.136 178.765 176.519 0.184 0.000 1.215 83 W CA 2.039 59.491 57.345 0.177 0.000 1.278 83 W CB -0.413 29.134 29.460 0.146 0.000 1.154 83 W HN -0.039 nan 8.180 nan 0.000 0.486 84 V N 1.179 121.436 119.914 0.572 0.000 2.282 84 V HA -0.363 3.757 4.120 -0.000 0.000 0.249 84 V C 2.399 178.614 176.094 0.203 0.000 1.057 84 V CA 2.307 64.880 62.300 0.455 0.000 1.032 84 V CB -1.873 30.148 31.823 0.331 0.000 0.645 84 V HN 0.383 nan 8.190 nan 0.000 0.447 85 A N -0.435 122.456 122.820 0.118 0.000 1.898 85 A HA -0.176 4.143 4.320 -0.000 0.000 0.216 85 A C 2.084 179.618 177.584 -0.082 0.000 1.181 85 A CA 1.519 53.576 52.037 0.033 0.000 0.620 85 A CB -0.386 18.631 19.000 0.028 0.000 0.819 85 A HN 0.638 nan 8.150 nan 0.000 0.442 86 E N -1.410 118.677 120.200 -0.188 0.000 2.502 86 E HA -0.029 4.321 4.350 -0.000 0.000 0.194 86 E C 0.656 176.850 176.600 -0.677 0.000 1.062 86 E CA 0.379 56.543 56.400 -0.394 0.000 0.867 86 E CB 0.025 29.453 29.700 -0.454 0.000 0.888 86 E HN 0.711 nan 8.360 nan 0.000 0.510 87 H N -1.197 117.613 119.070 -0.434 0.000 3.583 87 H HA 0.201 4.757 4.556 -0.000 0.000 0.251 87 H C 0.538 175.718 175.328 -0.248 0.000 1.060 87 H CA 0.412 56.127 56.048 -0.554 0.000 1.159 87 H CB 1.199 30.094 29.762 -1.446 0.000 1.496 87 H HN -0.039 nan 8.280 nan 0.000 0.540 88 T N 0.291 114.860 114.554 0.025 0.000 2.870 88 T HA 0.137 4.487 4.350 -0.000 0.000 0.277 88 T C 0.759 175.487 174.700 0.047 0.000 1.000 88 T CA -0.622 61.562 62.100 0.140 0.000 0.982 88 T CB 1.623 70.695 68.868 0.339 0.000 1.249 88 T HN 0.004 nan 8.240 nan 0.000 0.589 89 D N -0.587 119.805 120.400 -0.014 0.000 2.289 89 D HA 0.055 4.695 4.640 -0.000 0.000 0.207 89 D C 0.229 176.273 176.300 -0.427 0.000 0.966 89 D CA 1.040 54.861 54.000 -0.298 0.000 0.868 89 D CB 0.023 40.516 40.800 -0.512 0.000 0.943 89 D HN 0.423 nan 8.370 nan 0.000 0.514 90 Y N 1.276 121.611 120.300 0.058 0.000 2.340 90 Y HA 0.154 4.704 4.550 -0.000 0.000 0.327 90 Y C 1.554 177.482 175.900 0.048 0.000 1.321 90 Y CA -0.566 57.571 58.100 0.061 0.000 1.433 90 Y CB 0.595 39.107 38.460 0.086 0.000 1.373 90 Y HN -0.257 nan 8.280 nan 0.000 0.538 91 D N -0.559 119.954 120.400 0.189 0.000 2.389 91 D HA 0.049 4.689 4.640 -0.000 0.000 0.206 91 D C -0.432 175.940 176.300 0.120 0.000 1.055 91 D CA 0.695 54.760 54.000 0.109 0.000 0.856 91 D CB 0.240 41.080 40.800 0.066 0.000 0.957 91 D HN 0.653 nan 8.370 nan 0.000 0.509 92 D N -0.924 119.570 120.400 0.156 0.000 2.710 92 D HA 0.071 4.711 4.640 -0.000 0.000 0.276 92 D C 0.998 177.373 176.300 0.126 0.000 1.267 92 D CA -0.679 53.397 54.000 0.127 0.000 0.772 92 D CB 0.655 41.507 40.800 0.087 0.000 1.299 92 D HN -0.206 nan 8.370 nan 0.000 0.421 93 I N 0.361 120.991 120.570 0.100 0.000 2.145 93 I HA -0.327 3.843 4.170 -0.000 0.000 0.244 93 I C 2.278 178.421 176.117 0.042 0.000 1.075 93 I CA 1.779 63.120 61.300 0.067 0.000 1.332 93 I CB -0.440 37.589 38.000 0.049 0.000 1.033 93 I HN 0.337 nan 8.210 nan 0.000 0.410 94 S N 0.708 116.438 115.700 0.050 0.000 2.374 94 S HA -0.183 4.286 4.470 -0.000 0.000 0.227 94 S C 2.088 176.730 174.600 0.069 0.000 1.037 94 S CA 1.541 59.772 58.200 0.051 0.000 1.024 94 S CB -0.796 62.431 63.200 0.043 0.000 0.861 94 S HN 0.692 nan 8.310 nan 0.000 0.456 95 G N 1.247 110.098 108.800 0.086 0.000 2.408 95 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.217 95 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.217 95 G C 1.371 176.204 174.900 -0.111 0.000 1.150 95 G CA 0.821 46.003 45.100 0.137 0.000 0.776 95 G HN 0.419 nan 8.290 nan 0.000 0.542 96 L N 1.410 122.497 121.223 -0.226 0.000 2.027 96 L HA 0.250 4.590 4.340 -0.000 0.000 0.206 96 L C 3.061 179.738 176.870 -0.322 0.000 1.074 96 L CA 2.057 56.572 54.840 -0.541 0.000 0.745 96 L CB -0.999 40.938 42.059 -0.203 0.000 0.898 96 L HN 0.228 nan 8.230 nan 0.000 0.433 97 A N -0.518 122.229 122.820 -0.122 0.000 1.873 97 A HA -0.337 3.983 4.320 -0.000 0.000 0.218 97 A C 2.338 179.891 177.584 -0.051 0.000 1.193 97 A CA 2.262 54.261 52.037 -0.064 0.000 0.629 97 A CB -1.480 17.519 19.000 -0.002 0.000 0.826 97 A HN 0.570 nan 8.150 nan 0.000 0.447 98 F N 0.955 120.837 119.950 -0.112 0.000 2.161 98 F HA -0.134 4.393 4.527 -0.000 0.000 0.300 98 F C 2.465 178.212 175.800 -0.089 0.000 1.089 98 F CA 1.317 59.274 58.000 -0.073 0.000 1.282 98 F CB -0.395 38.587 39.000 -0.030 0.000 1.010 98 F HN 0.251 nan 8.300 nan 0.000 0.485 99 A N 0.440 123.150 122.820 -0.184 0.000 1.930 99 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 99 A C 2.285 179.718 177.584 -0.251 0.000 1.175 99 A CA 1.614 53.514 52.037 -0.227 0.000 0.627 99 A CB -1.044 17.770 19.000 -0.311 0.000 0.815 99 A HN 0.487 nan 8.150 nan 0.000 0.443 100 L N -0.744 120.334 121.223 -0.241 0.000 1.994 100 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 100 L C 2.584 179.334 176.870 -0.201 0.000 1.071 100 L CA 1.191 55.922 54.840 -0.181 0.000 0.745 100 L CB -0.631 41.341 42.059 -0.145 0.000 0.892 100 L HN 0.349 nan 8.230 nan 0.000 0.431 101 L N -0.173 120.912 121.223 -0.231 0.000 2.079 101 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 101 L C 2.401 179.093 176.870 -0.297 0.000 1.081 101 L CA 1.592 56.291 54.840 -0.234 0.000 0.752 101 L CB -0.451 41.483 42.059 -0.209 0.000 0.896 101 L HN 0.395 nan 8.230 nan 0.000 0.433 102 S N -1.205 114.226 115.700 -0.448 0.000 2.710 102 S HA 0.024 4.494 4.470 -0.000 0.000 0.224 102 S C 0.421 174.884 174.600 -0.229 0.000 0.948 102 S CA -0.314 57.648 58.200 -0.397 0.000 0.949 102 S CB -0.410 62.416 63.200 -0.624 0.000 0.778 102 S HN 0.484 nan 8.310 nan 0.000 0.498 103 E N 0.175 120.259 120.200 -0.193 0.000 2.238 103 E HA -0.255 4.095 4.350 -0.000 0.000 0.219 103 E C 0.362 176.916 176.600 -0.077 0.000 1.275 103 E CA 0.660 56.984 56.400 -0.126 0.000 0.714 103 E CB -1.282 28.350 29.700 -0.114 0.000 1.154 103 E HN 0.557 nan 8.360 nan 0.000 0.363 104 E N -0.187 119.972 120.200 -0.067 0.000 2.364 104 E HA 0.105 4.455 4.350 -0.000 0.000 0.196 104 E C 0.498 177.127 176.600 0.048 0.000 0.990 104 E CA 1.141 57.543 56.400 0.004 0.000 0.886 104 E CB 0.844 30.570 29.700 0.043 0.000 0.866 104 E HN 0.288 nan 8.360 nan 0.000 0.493 105 T N -1.947 112.624 114.554 0.029 0.000 2.645 105 T HA 0.568 4.918 4.350 -0.000 0.000 0.300 105 T C -1.475 173.233 174.700 0.014 0.000 1.210 105 T CA -0.064 62.073 62.100 0.062 0.000 1.034 105 T CB 0.940 69.900 68.868 0.153 0.000 1.537 105 T HN 0.077 nan 8.240 nan 0.000 0.492 106 T N -0.107 114.467 114.554 0.034 0.000 2.883 106 T HA 0.522 4.872 4.350 -0.000 0.000 0.301 106 T C 1.309 176.025 174.700 0.028 0.000 1.158 106 T CA -0.841 61.264 62.100 0.009 0.000 1.007 106 T CB 0.938 69.814 68.868 0.013 0.000 1.186 106 T HN 0.451 nan 8.240 nan 0.000 0.499 107 L N 0.265 121.492 121.223 0.007 0.000 2.081 107 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 107 L C 3.130 180.028 176.870 0.046 0.000 1.080 107 L CA 1.422 56.272 54.840 0.017 0.000 0.754 107 L CB -0.532 41.520 42.059 -0.012 0.000 0.893 107 L HN 0.678 nan 8.230 nan 0.000 0.433 108 R N -0.043 120.484 120.500 0.044 0.000 2.062 108 R HA -0.144 4.196 4.340 -0.000 0.000 0.231 108 R C 2.163 178.508 176.300 0.076 0.000 1.136 108 R CA 1.377 57.511 56.100 0.056 0.000 0.948 108 R CB -0.372 29.959 30.300 0.052 0.000 0.845 108 R HN 0.431 nan 8.270 nan 0.000 0.430 109 E N 0.540 120.785 120.200 0.076 0.000 2.233 109 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 109 E C 1.129 177.800 176.600 0.118 0.000 1.004 109 E CA 0.952 57.404 56.400 0.088 0.000 0.819 109 E CB 0.081 29.834 29.700 0.089 0.000 0.738 109 E HN 0.299 nan 8.360 nan 0.000 0.478 110 Q N -0.704 119.182 119.800 0.144 0.000 2.201 110 Q HA 0.151 4.491 4.340 -0.000 0.000 0.217 110 Q C 0.731 176.874 176.000 0.239 0.000 0.860 110 Q CA 0.390 56.315 55.803 0.203 0.000 0.984 110 Q CB 0.950 29.839 28.738 0.250 0.000 1.095 110 Q HN 0.366 nan 8.270 nan 0.000 0.477 111 G N 1.000 109.906 108.800 0.177 0.000 2.198 111 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 111 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 111 G C -0.105 174.909 174.900 0.191 0.000 1.025 111 G CA 0.209 45.423 45.100 0.190 0.000 0.769 111 G HN 0.329 nan 8.290 nan 0.000 0.507 112 L N 0.207 121.494 121.223 0.108 0.000 2.342 112 L HA 0.639 4.979 4.340 -0.000 0.000 0.271 112 L C 1.073 177.934 176.870 -0.015 0.000 1.008 112 L CA -0.828 54.009 54.840 -0.005 0.000 0.818 112 L CB 1.936 43.967 42.059 -0.048 0.000 1.296 112 L HN 0.212 nan 8.230 nan 0.000 0.427 113 S N 2.151 117.819 115.700 -0.053 0.000 2.552 113 S HA 0.116 4.586 4.470 -0.000 0.000 0.289 113 S C -1.685 172.897 174.600 -0.029 0.000 1.304 113 S CA -0.834 57.345 58.200 -0.036 0.000 1.063 113 S CB 0.676 63.839 63.200 -0.061 0.000 0.848 113 S HN 0.404 nan 8.310 nan 0.000 0.499 114 P HA 0.113 nan 4.420 nan 0.000 0.239 114 P C -0.333 176.966 177.300 -0.002 0.000 1.184 114 P CA 0.530 63.634 63.100 0.007 0.000 0.760 114 P CB -0.031 31.691 31.700 0.037 0.000 0.884 115 T N 0.611 115.152 114.554 -0.022 0.000 2.824 115 T HA 0.472 4.822 4.350 -0.000 0.000 0.282 115 T C -0.285 174.344 174.700 -0.119 0.000 0.993 115 T CA -0.522 61.549 62.100 -0.048 0.000 0.967 115 T CB 1.252 70.105 68.868 -0.025 0.000 0.960 115 T HN -0.157 nan 8.240 nan 0.000 0.441 116 L N 3.646 124.801 121.223 -0.112 0.000 2.272 116 L HA 0.447 4.787 4.340 -0.000 0.000 0.284 116 L C 0.669 177.434 176.870 -0.175 0.000 1.045 116 L CA -0.688 54.079 54.840 -0.121 0.000 0.842 116 L CB 0.557 42.576 42.059 -0.067 0.000 1.224 116 L HN 0.416 nan 8.230 nan 0.000 0.430 117 R N 4.533 124.870 120.500 -0.270 0.000 2.441 117 R HA 0.316 4.656 4.340 -0.000 0.000 0.300 117 R C -0.239 176.025 176.300 -0.060 0.000 1.284 117 R CA -0.226 55.677 56.100 -0.329 0.000 1.069 117 R CB 0.064 30.143 30.300 -0.368 0.000 1.087 117 R HN 0.552 nan 8.270 nan 0.000 0.519 118 L N 1.193 122.433 121.223 0.029 0.000 2.475 118 L HA 0.208 4.548 4.340 -0.000 0.000 0.250 118 L C 0.759 177.702 176.870 0.122 0.000 1.224 118 L CA -0.423 54.463 54.840 0.076 0.000 0.821 118 L CB 0.100 42.208 42.059 0.082 0.000 1.141 118 L HN 0.508 nan 8.230 nan 0.000 0.494 119 H N -0.148 118.938 119.070 0.026 0.000 2.525 119 H HA 0.361 4.917 4.556 -0.000 0.000 0.340 119 H C -2.433 172.913 175.328 0.030 0.000 1.168 119 H CA -1.724 54.337 56.048 0.023 0.000 1.247 119 H CB 1.829 31.595 29.762 0.008 0.000 1.568 119 H HN 0.229 nan 8.280 nan 0.000 0.536 120 P HA 0.031 nan 4.420 nan 0.000 0.268 120 P C -2.611 174.749 177.300 0.100 0.000 1.208 120 P CA -0.876 62.167 63.100 -0.095 0.000 0.777 120 P CB 0.184 31.750 31.700 -0.223 0.000 0.875 121 P HA 0.041 nan 4.420 nan 0.000 0.270 121 P C -0.500 176.844 177.300 0.072 0.000 1.242 121 P CA 0.136 63.289 63.100 0.088 0.000 0.768 121 P CB 0.489 32.238 31.700 0.083 0.000 0.820 122 R N 2.806 123.362 120.500 0.095 0.000 2.421 122 R HA 0.303 4.643 4.340 -0.000 0.000 0.305 122 R C 1.336 177.658 176.300 0.037 0.000 1.039 122 R CA 0.368 56.508 56.100 0.066 0.000 1.003 122 R CB -0.706 29.618 30.300 0.040 0.000 0.959 122 R HN 0.825 nan 8.270 nan 0.000 0.427 123 G N 1.271 110.084 108.800 0.022 0.000 2.176 123 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.232 123 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.232 123 G C 0.525 175.426 174.900 0.002 0.000 0.986 123 G CA 0.022 45.130 45.100 0.013 0.000 0.643 123 G HN 1.239 nan 8.290 nan 0.000 0.522 124 G N -0.309 108.480 108.800 -0.018 0.000 2.755 124 G HA2 0.247 4.207 3.960 -0.000 0.000 0.686 124 G HA3 0.247 4.207 3.960 -0.000 0.000 0.686 124 G C -0.017 174.880 174.900 -0.005 0.000 1.427 124 G CA 0.494 45.545 45.100 -0.082 0.000 0.873 124 G HN 2.067 nan 8.290 nan 0.000 0.580 125 H N -0.602 118.491 119.070 0.038 0.000 2.497 125 H HA 0.560 5.116 4.556 -0.000 0.000 0.331 125 H C 0.185 175.536 175.328 0.040 0.000 1.457 125 H CA -0.125 55.950 56.048 0.045 0.000 1.459 125 H CB 1.225 31.020 29.762 0.054 0.000 1.728 125 H HN 0.343 nan 8.280 nan 0.000 0.691 126 D N -0.492 120.065 120.400 0.262 0.000 2.349 126 D HA 0.181 4.821 4.640 -0.000 0.000 0.224 126 D C 0.719 177.105 176.300 0.142 0.000 1.029 126 D CA 1.157 55.244 54.000 0.145 0.000 0.879 126 D CB 0.126 40.959 40.800 0.055 0.000 0.906 126 D HN 0.808 nan 8.370 nan 0.000 0.528 127 G N 0.098 109.022 108.800 0.206 0.000 2.640 127 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.686 127 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.686 127 G C 0.089 174.939 174.900 -0.084 0.000 1.229 127 G CA -0.376 44.798 45.100 0.125 0.000 0.796 127 G HN 0.233 nan 8.290 nan 0.000 0.654 128 V N -2.019 117.862 119.914 -0.054 0.000 3.039 128 V HA 0.544 4.664 4.120 -0.000 0.000 0.369 128 V C 1.098 177.108 176.094 -0.141 0.000 1.344 128 V CA 0.579 62.806 62.300 -0.121 0.000 1.270 128 V CB 0.064 31.845 31.823 -0.071 0.000 1.284 128 V HN 0.663 nan 8.190 nan 0.000 0.518 129 K N -0.357 119.930 120.400 -0.189 0.000 2.402 129 K HA 0.370 4.690 4.320 -0.000 0.000 0.203 129 K C -0.246 175.947 176.600 -0.679 0.000 1.077 129 K CA -0.109 55.940 56.287 -0.397 0.000 1.051 129 K CB 0.550 32.792 32.500 -0.430 0.000 0.907 129 K HN 0.583 nan 8.250 nan 0.000 0.554 130 H N -0.035 118.994 119.070 -0.068 0.000 2.961 130 H HA 0.280 4.836 4.556 -0.000 0.000 0.371 130 H C -2.695 172.585 175.328 -0.082 0.000 1.190 130 H CA -1.981 54.026 56.048 -0.068 0.000 1.138 130 H CB 2.097 31.827 29.762 -0.053 0.000 1.816 130 H HN -0.125 nan 8.280 nan 0.000 0.551 131 P HA 0.074 nan 4.420 nan 0.000 0.282 131 P C 0.924 178.184 177.300 -0.068 0.000 1.287 131 P CA -0.433 62.650 63.100 -0.028 0.000 0.792 131 P CB 1.555 33.238 31.700 -0.029 0.000 1.163 132 V N 0.647 120.469 119.914 -0.153 0.000 2.295 132 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 132 V C 2.368 178.373 176.094 -0.148 0.000 1.049 132 V CA 2.053 64.216 62.300 -0.229 0.000 1.024 132 V CB -1.362 30.226 31.823 -0.393 0.000 0.648 132 V HN 0.579 nan 8.190 nan 0.000 0.447 133 K N -0.281 120.050 120.400 -0.116 0.000 2.520 133 K HA -0.152 4.168 4.320 -0.000 0.000 0.197 133 K C 1.520 178.076 176.600 -0.073 0.000 1.043 133 K CA 1.048 57.283 56.287 -0.086 0.000 0.944 133 K CB -0.087 32.374 32.500 -0.065 0.000 0.770 133 K HN 0.577 nan 8.250 nan 0.000 0.480 134 E N -1.099 119.058 120.200 -0.071 0.000 2.562 134 E HA 0.071 4.421 4.350 -0.000 0.000 0.214 134 E C 0.545 177.082 176.600 -0.104 0.000 0.979 134 E CA 0.139 56.487 56.400 -0.087 0.000 1.002 134 E CB 1.137 30.795 29.700 -0.070 0.000 1.048 134 E HN 0.400 nan 8.360 nan 0.000 0.488 135 G N 0.957 109.709 108.800 -0.080 0.000 2.176 135 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.232 135 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.232 135 G C 0.547 175.428 174.900 -0.032 0.000 0.986 135 G CA -0.216 44.844 45.100 -0.067 0.000 0.643 135 G HN 0.446 nan 8.290 nan 0.000 0.522 136 G N -1.010 107.783 108.800 -0.011 0.000 2.510 136 G HA2 0.504 4.464 3.960 -0.000 0.000 0.280 136 G HA3 0.504 4.464 3.960 -0.000 0.000 0.280 136 G C 0.469 175.339 174.900 -0.049 0.000 1.386 136 G CA 0.650 45.761 45.100 0.019 0.000 1.047 136 G HN 0.443 nan 8.290 nan 0.000 0.527 137 Q N -1.571 118.193 119.800 -0.060 0.000 2.171 137 Q HA 0.336 4.676 4.340 -0.000 0.000 0.218 137 Q C 0.275 176.319 176.000 0.073 0.000 0.822 137 Q CA -0.090 55.698 55.803 -0.026 0.000 0.987 137 Q CB 0.038 28.699 28.738 -0.128 0.000 1.144 137 Q HN 0.413 nan 8.270 nan 0.000 0.494 138 L N -0.254 120.971 121.223 0.002 0.000 2.379 138 L HA 0.746 5.086 4.340 -0.000 0.000 0.269 138 L C 0.841 177.748 176.870 0.062 0.000 1.084 138 L CA -0.084 54.775 54.840 0.032 0.000 0.802 138 L CB 1.049 43.077 42.059 -0.052 0.000 1.175 138 L HN 0.283 nan 8.230 nan 0.000 0.448 139 G N 1.312 110.179 108.800 0.112 0.000 2.627 139 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.214 139 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.214 139 G C -0.700 174.041 174.900 -0.265 0.000 1.331 139 G CA -0.484 44.657 45.100 0.067 0.000 0.891 139 G HN 0.764 nan 8.290 nan 0.000 0.539 140 K N 0.439 120.427 120.400 -0.687 0.000 2.401 140 K HA 0.391 4.711 4.320 -0.000 0.000 0.278 140 K C 0.336 176.699 176.600 -0.395 0.000 1.018 140 K CA -0.006 55.563 56.287 -1.197 0.000 0.981 140 K CB 0.043 32.090 32.500 -0.754 0.000 0.933 140 K HN 0.616 nan 8.250 nan 0.000 0.477 141 H N 1.406 120.137 119.070 -0.566 0.000 2.737 141 H HA 0.159 4.715 4.556 -0.000 0.000 0.358 141 H C -0.663 174.555 175.328 -0.183 0.000 1.187 141 H CA -1.189 54.690 56.048 -0.282 0.000 1.221 141 H CB 1.594 31.233 29.762 -0.205 0.000 1.799 141 H HN 0.647 nan 8.280 nan 0.000 0.568 142 D N -0.056 120.350 120.400 0.011 0.000 2.358 142 D HA 0.026 4.666 4.640 -0.000 0.000 0.244 142 D C 0.868 177.188 176.300 0.035 0.000 1.163 142 D CA 0.075 54.077 54.000 0.003 0.000 0.945 142 D CB 1.463 42.257 40.800 -0.011 0.000 1.152 142 D HN 0.466 nan 8.370 nan 0.000 0.451 143 T N 0.460 115.034 114.554 0.034 0.000 2.867 143 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 143 T C 1.584 176.305 174.700 0.035 0.000 1.057 143 T CA 1.227 63.352 62.100 0.041 0.000 1.136 143 T CB 0.023 68.915 68.868 0.039 0.000 0.874 143 T HN 0.501 nan 8.240 nan 0.000 0.466 144 E N 0.424 120.641 120.200 0.028 0.000 2.158 144 E HA -0.029 4.321 4.350 -0.000 0.000 0.191 144 E C 2.392 179.014 176.600 0.037 0.000 0.982 144 E CA 0.933 57.349 56.400 0.026 0.000 0.823 144 E CB -0.370 29.339 29.700 0.015 0.000 0.766 144 E HN 0.476 nan 8.360 nan 0.000 0.468 145 G N 1.514 110.341 108.800 0.046 0.000 2.402 145 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 145 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 145 G C 1.574 176.568 174.900 0.157 0.000 1.162 145 G CA 0.420 45.573 45.100 0.089 0.000 0.777 145 G HN 0.224 nan 8.290 nan 0.000 0.539 146 I N 1.514 122.146 120.570 0.104 0.000 2.252 146 I HA -0.075 4.095 4.170 -0.000 0.000 0.245 146 I C 2.180 178.309 176.117 0.020 0.000 1.102 146 I CA 1.206 62.514 61.300 0.012 0.000 1.385 146 I CB -0.689 37.300 38.000 -0.018 0.000 1.064 146 I HN 0.086 nan 8.210 nan 0.000 0.414 147 D N 0.961 121.380 120.400 0.032 0.000 2.104 147 D HA -0.196 4.444 4.640 -0.000 0.000 0.194 147 D C 1.834 178.152 176.300 0.031 0.000 0.994 147 D CA 1.275 55.291 54.000 0.027 0.000 0.830 147 D CB -0.196 40.620 40.800 0.026 0.000 0.959 147 D HN 0.329 nan 8.370 nan 0.000 0.452 148 D N -0.085 120.340 120.400 0.042 0.000 2.104 148 D HA -0.140 4.500 4.640 -0.000 0.000 0.194 148 D C 2.192 178.523 176.300 0.052 0.000 0.994 148 D CA 0.485 54.512 54.000 0.045 0.000 0.830 148 D CB -0.389 40.442 40.800 0.051 0.000 0.959 148 D HN 0.136 nan 8.370 nan 0.000 0.452 149 L N 1.092 122.352 121.223 0.063 0.000 1.970 149 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 149 L C 2.427 179.323 176.870 0.044 0.000 1.071 149 L CA 1.426 56.304 54.840 0.062 0.000 0.751 149 L CB -0.784 41.297 42.059 0.038 0.000 0.889 149 L HN 0.003 nan 8.230 nan 0.000 0.432 150 L N -0.701 120.536 121.223 0.023 0.000 2.043 150 L HA -0.282 4.058 4.340 -0.000 0.000 0.212 150 L C 2.542 179.427 176.870 0.025 0.000 1.075 150 L CA 1.835 56.688 54.840 0.021 0.000 0.752 150 L CB -0.645 41.419 42.059 0.009 0.000 0.891 150 L HN 0.394 nan 8.230 nan 0.000 0.432 151 E N -0.296 119.918 120.200 0.023 0.000 2.150 151 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 151 E C 2.180 178.792 176.600 0.021 0.000 0.985 151 E CA 0.969 57.379 56.400 0.017 0.000 0.814 151 E CB -0.088 29.621 29.700 0.016 0.000 0.752 151 E HN 0.494 nan 8.360 nan 0.000 0.466 152 A N 0.240 123.082 122.820 0.036 0.000 2.119 152 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 152 A C 1.763 179.387 177.584 0.066 0.000 1.153 152 A CA 0.749 52.813 52.037 0.045 0.000 0.692 152 A CB -0.027 19.008 19.000 0.058 0.000 0.799 152 A HN 0.144 nan 8.150 nan 0.000 0.458 153 M N -0.068 119.574 119.600 0.070 0.000 2.475 153 M HA 0.138 4.618 4.480 -0.000 0.000 0.283 153 M C 0.980 177.327 176.300 0.078 0.000 1.165 153 M CA -0.237 55.127 55.300 0.107 0.000 0.976 153 M CB 0.083 32.743 32.600 0.100 0.000 1.428 153 M HN 0.412 nan 8.290 nan 0.000 0.495 154 R N 0.000 120.515 120.500 0.025 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 154 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535