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 1vq4_1_W 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 0.000 176.278 176.300 -0.037 0.000 1.140 1 M CA 0.000 55.204 55.300 -0.160 0.000 0.988 1 M CB 0.000 32.533 32.600 -0.112 0.000 1.302 2 H N 1.666 120.714 119.070 -0.037 0.000 2.573 2 H HA 0.858 5.414 4.556 -0.000 0.000 0.351 2 H C -0.135 175.188 175.328 -0.008 0.000 1.163 2 H CA -0.849 55.211 56.048 0.020 0.000 1.205 2 H CB 2.029 31.864 29.762 0.122 0.000 1.605 2 H HN 0.758 nan 8.280 nan 0.000 0.525 3 A N 3.135 126.041 122.820 0.142 0.000 2.276 3 A HA 0.412 4.732 4.320 -0.000 0.000 0.316 3 A C -0.801 176.825 177.584 0.071 0.000 1.229 3 A CA -0.547 51.522 52.037 0.054 0.000 0.851 3 A CB 0.310 19.316 19.000 0.010 0.000 1.165 3 A HN 0.543 nan 8.150 nan 0.000 0.513 4 L N 3.568 124.822 121.223 0.051 0.000 2.313 4 L HA 0.559 4.899 4.340 -0.000 0.000 0.283 4 L C -1.142 175.755 176.870 0.046 0.000 1.013 4 L CA -0.672 54.206 54.840 0.065 0.000 0.816 4 L CB 1.834 43.913 42.059 0.033 0.000 1.236 4 L HN 0.462 nan 8.230 nan 0.000 0.419 5 V N 3.972 123.914 119.914 0.048 0.000 2.443 5 V HA 0.218 4.338 4.120 -0.000 0.000 0.293 5 V C -0.097 176.038 176.094 0.069 0.000 1.021 5 V CA -0.657 61.674 62.300 0.052 0.000 0.848 5 V CB 1.760 33.598 31.823 0.025 0.000 0.998 5 V HN 0.764 nan 8.190 nan 0.000 0.424 6 Q N 3.975 123.826 119.800 0.084 0.000 2.297 6 Q HA 0.366 4.706 4.340 -0.000 0.000 0.267 6 Q C -0.120 175.935 176.000 0.092 0.000 1.006 6 Q CA 0.182 56.038 55.803 0.088 0.000 0.896 6 Q CB 0.885 29.663 28.738 0.067 0.000 1.186 6 Q HN 0.802 nan 8.270 nan 0.000 0.392 7 L N 3.151 124.431 121.223 0.095 0.000 2.817 7 L HA 0.357 4.697 4.340 -0.000 0.000 0.248 7 L C 0.190 177.123 176.870 0.105 0.000 1.133 7 L CA -0.044 54.849 54.840 0.088 0.000 0.935 7 L CB 0.453 42.517 42.059 0.010 0.000 1.266 7 L HN 0.565 nan 8.230 nan 0.000 0.535 8 R N -0.030 120.550 120.500 0.134 0.000 2.561 8 R HA 0.486 4.826 4.340 -0.000 0.000 0.297 8 R C 0.122 176.504 176.300 0.136 0.000 0.969 8 R CA -0.552 55.646 56.100 0.162 0.000 0.879 8 R CB 1.907 32.365 30.300 0.263 0.000 1.178 8 R HN -0.021 nan 8.270 nan 0.000 0.445 9 G N 0.797 109.652 108.800 0.090 0.000 2.716 9 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.251 9 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.251 9 G C 0.682 175.580 174.900 -0.004 0.000 1.224 9 G CA -0.272 44.851 45.100 0.039 0.000 0.891 9 G HN 0.835 nan 8.290 nan 0.000 0.561 10 E N -1.307 118.869 120.200 -0.039 0.000 2.216 10 E HA -0.023 4.327 4.350 -0.000 0.000 0.192 10 E C 0.743 177.297 176.600 -0.076 0.000 0.988 10 E CA -0.021 56.326 56.400 -0.089 0.000 0.834 10 E CB -0.192 29.461 29.700 -0.077 0.000 0.772 10 E HN 0.137 nan 8.360 nan 0.000 0.479 11 V N 3.416 123.309 119.914 -0.035 0.000 2.539 11 V HA -0.130 3.990 4.120 -0.000 0.000 0.300 11 V C 0.307 176.383 176.094 -0.030 0.000 1.019 11 V CA 0.768 63.053 62.300 -0.026 0.000 1.160 11 V CB -0.563 31.256 31.823 -0.007 0.000 0.901 11 V HN 0.503 nan 8.190 nan 0.000 0.481 12 N N 0.660 119.335 118.700 -0.042 0.000 2.980 12 N HA -0.189 4.551 4.740 -0.000 0.000 0.219 12 N C 0.176 175.617 175.510 -0.115 0.000 0.883 12 N CA 1.592 54.611 53.050 -0.051 0.000 1.018 12 N CB -0.821 37.652 38.487 -0.022 0.000 1.041 12 N HN 0.904 nan 8.380 nan 0.000 0.592 13 M N 0.982 120.477 119.600 -0.174 0.000 2.235 13 M HA 0.286 4.766 4.480 -0.000 0.000 0.351 13 M C 0.231 176.377 176.300 -0.257 0.000 1.178 13 M CA -0.163 54.922 55.300 -0.357 0.000 1.143 13 M CB 0.652 32.831 32.600 -0.701 0.000 1.530 13 M HN -0.037 nan 8.290 nan 0.000 0.461 14 H N 3.123 122.097 119.070 -0.160 0.000 3.115 14 H HA -0.026 4.530 4.556 -0.000 0.000 0.324 14 H C 0.935 176.186 175.328 -0.128 0.000 1.007 14 H CA 0.755 56.742 56.048 -0.101 0.000 1.385 14 H CB 0.405 30.133 29.762 -0.056 0.000 1.351 14 H HN 0.844 nan 8.280 nan 0.000 0.592 15 T N 1.846 116.432 114.554 0.054 0.000 2.720 15 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 15 T C 1.465 176.149 174.700 -0.027 0.000 1.037 15 T CA 1.624 63.718 62.100 -0.011 0.000 1.144 15 T CB -0.093 68.770 68.868 -0.007 0.000 0.864 15 T HN 0.713 nan 8.240 nan 0.000 0.444 16 D N 1.111 121.504 120.400 -0.012 0.000 2.310 16 D HA -0.053 4.587 4.640 -0.000 0.000 0.212 16 D C 1.808 178.089 176.300 -0.033 0.000 0.965 16 D CA 0.626 54.610 54.000 -0.027 0.000 0.879 16 D CB -0.571 40.209 40.800 -0.034 0.000 0.921 16 D HN 0.426 nan 8.370 nan 0.000 0.510 17 I N -0.272 120.276 120.570 -0.037 0.000 2.584 17 I HA -0.110 4.060 4.170 -0.000 0.000 0.255 17 I C 2.673 178.701 176.117 -0.150 0.000 1.145 17 I CA 0.396 61.643 61.300 -0.087 0.000 1.462 17 I CB -0.243 37.660 38.000 -0.162 0.000 1.102 17 I HN 0.012 nan 8.210 nan 0.000 0.433 18 Q N 1.109 120.812 119.800 -0.162 0.000 2.079 18 Q HA -0.215 4.125 4.340 -0.000 0.000 0.200 18 Q C 1.587 177.508 176.000 -0.132 0.000 0.974 18 Q CA 1.589 57.292 55.803 -0.168 0.000 0.840 18 Q CB 0.186 28.836 28.738 -0.147 0.000 0.898 18 Q HN 0.366 nan 8.270 nan 0.000 0.430 19 D N -0.466 119.878 120.400 -0.094 0.000 2.218 19 D HA -0.115 4.524 4.640 -0.000 0.000 0.204 19 D C 1.654 177.908 176.300 -0.078 0.000 0.976 19 D CA 1.503 55.458 54.000 -0.075 0.000 0.853 19 D CB -0.121 40.650 40.800 -0.050 0.000 0.939 19 D HN 0.289 nan 8.370 nan 0.000 0.481 20 T N 0.851 115.361 114.554 -0.074 0.000 2.732 20 T HA -0.007 4.343 4.350 -0.000 0.000 0.261 20 T C 2.238 176.893 174.700 -0.076 0.000 1.040 20 T CA 0.284 62.350 62.100 -0.057 0.000 1.145 20 T CB -0.313 68.532 68.868 -0.040 0.000 0.866 20 T HN 0.113 nan 8.240 nan 0.000 0.427 21 L N 0.791 121.953 121.223 -0.103 0.000 2.129 21 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 21 L C 2.677 179.421 176.870 -0.211 0.000 1.087 21 L CA 1.465 56.229 54.840 -0.126 0.000 0.757 21 L CB -0.510 41.465 42.059 -0.139 0.000 0.896 21 L HN 0.391 nan 8.230 nan 0.000 0.434 22 E N -0.508 119.539 120.200 -0.254 0.000 2.112 22 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 22 E C 2.289 178.773 176.600 -0.194 0.000 0.979 22 E CA 0.863 57.018 56.400 -0.408 0.000 0.814 22 E CB 0.011 29.543 29.700 -0.279 0.000 0.762 22 E HN 0.485 nan 8.360 nan 0.000 0.460 23 M N 0.251 119.799 119.600 -0.087 0.000 2.374 23 M HA -0.074 4.406 4.480 -0.000 0.000 0.264 23 M C 1.388 177.699 176.300 0.017 0.000 1.067 23 M CA 0.933 56.224 55.300 -0.016 0.000 1.103 23 M CB 0.170 32.764 32.600 -0.011 0.000 1.402 23 M HN 0.070 nan 8.290 nan 0.000 0.444 24 L N 0.659 121.877 121.223 -0.008 0.000 2.688 24 L HA 0.099 4.439 4.340 -0.000 0.000 0.234 24 L C 0.133 177.005 176.870 0.005 0.000 1.192 24 L CA -0.224 54.632 54.840 0.027 0.000 0.984 24 L CB -0.550 41.517 42.059 0.013 0.000 1.232 24 L HN 0.417 nan 8.230 nan 0.000 0.465 25 N N 1.009 119.709 118.700 -0.001 0.000 2.741 25 N HA -0.216 4.524 4.740 -0.000 0.000 0.251 25 N C 0.003 175.553 175.510 0.068 0.000 1.112 25 N CA 1.208 54.303 53.050 0.074 0.000 0.750 25 N CB -1.318 37.230 38.487 0.101 0.000 1.119 25 N HN 0.563 nan 8.380 nan 0.000 0.561 26 I N -1.850 118.652 120.570 -0.114 0.000 2.378 26 I HA 0.394 4.564 4.170 -0.000 0.000 0.291 26 I C 0.319 176.256 176.117 -0.300 0.000 0.992 26 I CA -0.540 60.746 61.300 -0.025 0.000 1.154 26 I CB 1.146 39.151 38.000 0.008 0.000 1.315 26 I HN -0.071 nan 8.210 nan 0.000 0.448 27 H N 4.594 123.603 119.070 -0.101 0.000 3.233 27 H HA 0.448 5.004 4.556 -0.000 0.000 0.263 27 H C -0.822 174.078 175.328 -0.712 0.000 1.168 27 H CA -0.231 55.596 56.048 -0.368 0.000 1.159 27 H CB 0.285 29.791 29.762 -0.427 0.000 1.593 27 H HN 0.563 nan 8.280 nan 0.000 0.580 28 H N -0.743 118.180 119.070 -0.245 0.000 3.012 28 H HA 0.243 4.799 4.556 -0.000 0.000 0.367 28 H C -0.431 174.714 175.328 -0.305 0.000 1.211 28 H CA -0.904 54.893 56.048 -0.418 0.000 1.139 28 H CB 1.609 30.863 29.762 -0.846 0.000 1.838 28 H HN -0.122 nan 8.280 nan 0.000 0.550 29 V N 2.662 122.562 119.914 -0.023 0.000 2.763 29 V HA -0.097 4.023 4.120 -0.000 0.000 0.306 29 V C 0.728 176.852 176.094 0.051 0.000 1.059 29 V CA 0.448 62.761 62.300 0.022 0.000 1.138 29 V CB 0.120 31.964 31.823 0.035 0.000 0.940 29 V HN 0.902 nan 8.190 nan 0.000 0.489 30 N N 0.788 119.552 118.700 0.106 0.000 2.965 30 N HA -0.181 4.559 4.740 -0.000 0.000 0.232 30 N C 0.144 175.803 175.510 0.248 0.000 0.913 30 N CA 1.135 54.275 53.050 0.149 0.000 0.981 30 N CB -1.457 37.102 38.487 0.120 0.000 1.077 30 N HN 0.905 nan 8.380 nan 0.000 0.589 31 H N -0.385 118.732 119.070 0.077 0.000 2.548 31 H HA 0.423 4.979 4.556 -0.000 0.000 0.331 31 H C 0.167 175.523 175.328 0.046 0.000 1.093 31 H CA -0.098 55.993 56.048 0.072 0.000 1.367 31 H CB 1.440 31.265 29.762 0.104 0.000 1.455 31 H HN 0.297 nan 8.280 nan 0.000 0.519 32 C N 3.335 122.695 119.300 0.100 0.000 2.614 32 C HA 0.626 5.086 4.460 -0.000 0.000 0.320 32 C C 0.032 175.033 174.990 0.017 0.000 1.200 32 C CA -0.106 58.941 59.018 0.049 0.000 1.700 32 C CB 1.583 29.338 27.740 0.024 0.000 2.275 32 C HN 0.848 nan 8.230 nan 0.000 0.492 33 T N 3.666 118.225 114.554 0.009 0.000 2.883 33 T HA 0.574 4.923 4.350 -0.000 0.000 0.301 33 T C -1.578 173.103 174.700 -0.031 0.000 1.158 33 T CA -0.464 61.628 62.100 -0.013 0.000 1.007 33 T CB 1.026 69.889 68.868 -0.008 0.000 1.186 33 T HN 0.696 nan 8.240 nan 0.000 0.499 34 L N 3.478 124.668 121.223 -0.054 0.000 2.265 34 L HA 0.718 5.058 4.340 -0.000 0.000 0.289 34 L C -0.234 176.546 176.870 -0.151 0.000 1.033 34 L CA -1.039 53.756 54.840 -0.074 0.000 0.814 34 L CB 1.449 43.468 42.059 -0.066 0.000 1.203 34 L HN 0.321 nan 8.230 nan 0.000 0.423 35 V N 6.174 125.971 119.914 -0.195 0.000 2.459 35 V HA 0.567 4.687 4.120 -0.000 0.000 0.295 35 V C -2.241 173.603 176.094 -0.417 0.000 1.029 35 V CA -2.148 59.892 62.300 -0.433 0.000 0.874 35 V CB 2.611 34.156 31.823 -0.464 0.000 0.985 35 V HN 0.483 nan 8.190 nan 0.000 0.438 36 P HA 0.215 nan 4.420 nan 0.000 0.272 36 P C -0.925 176.251 177.300 -0.207 0.000 1.223 36 P CA -0.058 62.883 63.100 -0.265 0.000 0.784 36 P CB 0.392 32.029 31.700 -0.105 0.000 0.923 37 E N 0.995 121.102 120.200 -0.154 0.000 1.932 37 E HA 0.181 4.531 4.350 -0.000 0.000 0.259 37 E C -0.353 176.237 176.600 -0.015 0.000 1.099 37 E CA -0.063 56.253 56.400 -0.140 0.000 0.970 37 E CB -0.013 29.537 29.700 -0.250 0.000 1.143 37 E HN 0.403 nan 8.360 nan 0.000 0.441 38 T N 0.352 114.960 114.554 0.090 0.000 2.927 38 T HA 0.114 4.464 4.350 -0.000 0.000 0.286 38 T C 0.716 175.454 174.700 0.064 0.000 1.040 38 T CA -0.829 61.325 62.100 0.089 0.000 1.010 38 T CB 1.419 70.370 68.868 0.139 0.000 1.177 38 T HN 0.154 nan 8.240 nan 0.000 0.546 39 D N 0.940 121.354 120.400 0.023 0.000 2.097 39 D HA -0.053 4.587 4.640 -0.000 0.000 0.197 39 D C 2.249 178.543 176.300 -0.010 0.000 0.984 39 D CA 1.344 55.348 54.000 0.006 0.000 0.826 39 D CB -0.478 40.318 40.800 -0.007 0.000 0.973 39 D HN 0.564 nan 8.370 nan 0.000 0.460 40 A N 0.074 122.859 122.820 -0.058 0.000 1.908 40 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 40 A C 2.136 179.647 177.584 -0.122 0.000 1.181 40 A CA 1.246 53.204 52.037 -0.132 0.000 0.627 40 A CB -1.099 17.754 19.000 -0.244 0.000 0.818 40 A HN 0.320 nan 8.150 nan 0.000 0.445 41 Y N -0.975 119.300 120.300 -0.041 0.000 2.263 41 Y HA -0.106 4.443 4.550 -0.000 0.000 0.292 41 Y C 2.767 178.627 175.900 -0.066 0.000 1.130 41 Y CA 1.215 59.283 58.100 -0.053 0.000 1.179 41 Y CB -0.089 38.338 38.460 -0.055 0.000 0.998 41 Y HN 0.199 nan 8.280 nan 0.000 0.532 42 R N -0.214 120.349 120.500 0.104 0.000 2.091 42 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 42 R C 2.568 178.870 176.300 0.004 0.000 1.136 42 R CA 1.285 57.405 56.100 0.033 0.000 0.959 42 R CB -0.850 29.472 30.300 0.036 0.000 0.856 42 R HN 0.429 nan 8.270 nan 0.000 0.437 43 G N 0.615 109.419 108.800 0.006 0.000 2.440 43 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 43 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 43 G C 1.398 176.291 174.900 -0.011 0.000 1.154 43 G CA 0.862 45.958 45.100 -0.007 0.000 0.767 43 G HN 0.178 nan 8.290 nan 0.000 0.552 44 M N 0.102 119.701 119.600 -0.002 0.000 2.059 44 M HA -0.068 4.412 4.480 -0.000 0.000 0.259 44 M C 2.790 179.070 176.300 -0.032 0.000 1.072 44 M CA 1.683 56.983 55.300 -0.000 0.000 1.117 44 M CB -0.470 32.157 32.600 0.045 0.000 1.320 44 M HN 0.184 nan 8.290 nan 0.000 0.408 45 V N -0.135 119.730 119.914 -0.082 0.000 2.759 45 V HA -0.113 4.007 4.120 -0.000 0.000 0.256 45 V C 2.140 178.100 176.094 -0.222 0.000 1.080 45 V CA 1.828 63.993 62.300 -0.224 0.000 1.101 45 V CB -0.861 30.682 31.823 -0.466 0.000 0.698 45 V HN 0.394 nan 8.190 nan 0.000 0.477 46 A N 0.229 122.975 122.820 -0.123 0.000 1.930 46 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 46 A C 2.370 179.958 177.584 0.007 0.000 1.175 46 A CA 1.938 53.947 52.037 -0.045 0.000 0.627 46 A CB -0.617 18.380 19.000 -0.005 0.000 0.815 46 A HN 0.639 nan 8.150 nan 0.000 0.443 47 K N -0.494 119.912 120.400 0.010 0.000 2.211 47 K HA 0.004 4.324 4.320 -0.000 0.000 0.203 47 K C 1.179 177.836 176.600 0.095 0.000 1.050 47 K CA 1.219 57.535 56.287 0.048 0.000 0.945 47 K CB -0.030 32.486 32.500 0.026 0.000 0.732 47 K HN 0.252 nan 8.250 nan 0.000 0.451 48 V N 1.650 121.605 119.914 0.069 0.000 3.590 48 V HA -0.108 4.012 4.120 -0.000 0.000 0.265 48 V C 1.817 178.027 176.094 0.193 0.000 1.239 48 V CA 0.458 62.841 62.300 0.139 0.000 1.117 48 V CB -0.244 31.609 31.823 0.049 0.000 0.818 48 V HN 0.468 nan 8.190 nan 0.000 0.451 49 N N 1.670 120.435 118.700 0.107 0.000 2.165 49 N HA -0.280 4.460 4.740 -0.000 0.000 0.198 49 N C 1.087 176.661 175.510 0.106 0.000 0.999 49 N CA 2.227 55.360 53.050 0.138 0.000 0.893 49 N CB -0.017 38.545 38.487 0.125 0.000 1.025 49 N HN 0.534 nan 8.380 nan 0.000 0.456 50 D N -1.430 118.973 120.400 0.004 0.000 2.339 50 D HA -0.003 4.637 4.640 -0.000 0.000 0.217 50 D C 0.214 176.137 176.300 -0.629 0.000 1.050 50 D CA 0.302 54.106 54.000 -0.327 0.000 0.856 50 D CB -0.053 40.439 40.800 -0.514 0.000 0.922 50 D HN 0.384 nan 8.370 nan 0.000 0.518 51 F N 0.117 120.080 119.950 0.021 0.000 2.772 51 F HA 0.245 4.772 4.527 -0.000 0.000 0.316 51 F C 0.313 176.124 175.800 0.019 0.000 1.114 51 F CA -0.379 57.624 58.000 0.005 0.000 1.191 51 F CB 0.937 39.931 39.000 -0.010 0.000 1.065 51 F HN -0.299 nan 8.300 nan 0.000 0.534 52 V N -0.085 119.932 119.914 0.172 0.000 3.167 52 V HA 0.892 5.012 4.120 -0.000 0.000 0.310 52 V C -1.338 174.845 176.094 0.148 0.000 1.207 52 V CA -1.027 61.364 62.300 0.152 0.000 1.059 52 V CB 2.282 34.202 31.823 0.161 0.000 1.079 52 V HN -0.035 nan 8.190 nan 0.000 0.446 53 A N 2.661 125.539 122.820 0.096 0.000 2.353 53 A HA 0.908 5.228 4.320 -0.000 0.000 0.299 53 A C -1.141 176.395 177.584 -0.079 0.000 1.089 53 A CA -0.375 51.620 52.037 -0.070 0.000 0.736 53 A CB 0.893 19.765 19.000 -0.213 0.000 1.195 53 A HN 1.338 nan 8.150 nan 0.000 0.447 54 F N 0.721 120.502 119.950 -0.282 0.000 2.629 54 F HA 0.982 5.509 4.527 -0.000 0.000 0.316 54 F C 0.158 175.765 175.800 -0.321 0.000 1.081 54 F CA -0.400 57.453 58.000 -0.245 0.000 0.954 54 F CB 1.530 40.451 39.000 -0.130 0.000 1.337 54 F HN 1.205 nan 8.300 nan 0.000 0.474 55 G N 0.509 109.124 108.800 -0.310 0.000 2.316 55 G HA2 0.318 4.278 3.960 -0.000 0.000 0.296 55 G HA3 0.318 4.278 3.960 -0.000 0.000 0.296 55 G C -2.374 172.429 174.900 -0.163 0.000 1.399 55 G CA -0.993 43.829 45.100 -0.463 0.000 0.833 55 G HN 1.055 nan 8.290 nan 0.000 0.565 56 E N 1.426 121.615 120.200 -0.017 0.000 2.089 56 E HA 0.471 4.821 4.350 -0.000 0.000 0.284 56 E C -2.047 174.578 176.600 0.043 0.000 1.023 56 E CA -1.830 54.663 56.400 0.155 0.000 0.819 56 E CB 1.310 31.142 29.700 0.220 0.000 1.076 56 E HN 0.257 nan 8.360 nan 0.000 0.396 57 P HA 0.021 nan 4.420 nan 0.000 0.277 57 P C -0.524 176.783 177.300 0.011 0.000 1.240 57 P CA -0.459 62.645 63.100 0.007 0.000 0.798 57 P CB 1.309 33.009 31.700 -0.001 0.000 0.979 58 S N 0.789 116.496 115.700 0.011 0.000 2.593 58 S HA 0.022 4.492 4.470 -0.000 0.000 0.269 58 S C 1.480 176.091 174.600 0.018 0.000 1.334 58 S CA -0.133 58.077 58.200 0.017 0.000 1.015 58 S CB 0.770 63.981 63.200 0.017 0.000 0.912 58 S HN 0.497 nan 8.310 nan 0.000 0.541 59 Q N 1.400 121.219 119.800 0.031 0.000 2.062 59 Q HA -0.250 4.090 4.340 -0.000 0.000 0.209 59 Q C 1.760 177.781 176.000 0.035 0.000 0.996 59 Q CA 2.678 58.507 55.803 0.044 0.000 0.859 59 Q CB -0.573 28.216 28.738 0.084 0.000 0.920 59 Q HN 0.910 nan 8.270 nan 0.000 0.415 60 E N -0.622 119.597 120.200 0.031 0.000 2.021 60 E HA -0.211 4.139 4.350 -0.000 0.000 0.200 60 E C 2.140 178.749 176.600 0.015 0.000 1.015 60 E CA 1.758 58.172 56.400 0.023 0.000 0.824 60 E CB -0.524 29.188 29.700 0.019 0.000 0.762 60 E HN 0.411 nan 8.360 nan 0.000 0.454 61 T N 2.192 116.752 114.554 0.011 0.000 2.620 61 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 61 T C 1.878 176.578 174.700 0.001 0.000 1.044 61 T CA 1.570 63.673 62.100 0.005 0.000 1.161 61 T CB -0.478 68.392 68.868 0.004 0.000 0.862 61 T HN 0.041 nan 8.240 nan 0.000 0.438 62 L N 1.325 122.548 121.223 0.001 0.000 2.013 62 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 62 L C 2.326 179.193 176.870 -0.006 0.000 1.073 62 L CA 1.893 56.729 54.840 -0.007 0.000 0.753 62 L CB -0.874 41.179 42.059 -0.010 0.000 0.890 62 L HN 0.327 nan 8.230 nan 0.000 0.432 63 E N -1.272 118.930 120.200 0.004 0.000 2.058 63 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 63 E C 1.955 178.555 176.600 0.001 0.000 0.997 63 E CA 1.970 58.374 56.400 0.007 0.000 0.801 63 E CB -0.274 29.437 29.700 0.018 0.000 0.746 63 E HN 0.569 nan 8.360 nan 0.000 0.450 64 T N 0.550 115.104 114.554 -0.000 0.000 2.720 64 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 64 T C 2.013 176.706 174.700 -0.013 0.000 1.037 64 T CA 1.096 63.193 62.100 -0.005 0.000 1.144 64 T CB -0.137 68.728 68.868 -0.005 0.000 0.864 64 T HN -0.017 nan 8.240 nan 0.000 0.444 65 V N 0.988 120.894 119.914 -0.014 0.000 2.453 65 V HA -0.005 4.115 4.120 -0.000 0.000 0.247 65 V C 2.420 178.495 176.094 -0.032 0.000 1.048 65 V CA 1.142 63.430 62.300 -0.020 0.000 1.049 65 V CB -0.512 31.301 31.823 -0.017 0.000 0.672 65 V HN 0.418 nan 8.190 nan 0.000 0.457 66 L N -0.138 121.067 121.223 -0.031 0.000 2.056 66 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 66 L C 2.701 179.542 176.870 -0.049 0.000 1.078 66 L CA 1.471 56.286 54.840 -0.043 0.000 0.749 66 L CB -0.703 41.337 42.059 -0.031 0.000 0.901 66 L HN 0.369 nan 8.230 nan 0.000 0.433 67 A N -0.705 122.098 122.820 -0.029 0.000 1.828 67 A HA -0.276 4.043 4.320 -0.000 0.000 0.215 67 A C 2.408 179.966 177.584 -0.043 0.000 1.203 67 A CA 2.577 54.599 52.037 -0.026 0.000 0.614 67 A CB -1.209 17.787 19.000 -0.008 0.000 0.844 67 A HN 0.342 nan 8.150 nan 0.000 0.445 68 T N -1.535 112.997 114.554 -0.036 0.000 2.759 68 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 68 T C 1.514 176.184 174.700 -0.050 0.000 1.042 68 T CA 1.622 63.698 62.100 -0.039 0.000 1.140 68 T CB -0.175 68.674 68.868 -0.032 0.000 0.864 68 T HN 0.374 nan 8.240 nan 0.000 0.455 69 R N 0.040 120.506 120.500 -0.057 0.000 2.535 69 R HA 0.494 4.834 4.340 -0.000 0.000 0.323 69 R C 0.256 176.495 176.300 -0.101 0.000 0.979 69 R CA -0.070 55.989 56.100 -0.069 0.000 1.120 69 R CB 0.123 30.394 30.300 -0.048 0.000 1.306 69 R HN 0.343 nan 8.270 nan 0.000 0.540 70 A N 1.338 124.085 122.820 -0.121 0.000 2.322 70 A HA 0.499 4.819 4.320 -0.000 0.000 0.269 70 A C -0.206 177.239 177.584 -0.231 0.000 1.094 70 A CA -0.035 51.905 52.037 -0.161 0.000 0.807 70 A CB 0.773 19.677 19.000 -0.161 0.000 1.047 70 A HN 0.161 nan 8.150 nan 0.000 0.487 71 E N 0.787 120.834 120.200 -0.254 0.000 2.408 71 E HA 0.420 4.770 4.350 -0.000 0.000 0.275 71 E C -2.824 173.572 176.600 -0.340 0.000 0.935 71 E CA -1.921 54.299 56.400 -0.299 0.000 0.775 71 E CB 1.963 31.549 29.700 -0.189 0.000 1.277 71 E HN 0.398 nan 8.360 nan 0.000 0.455 72 P HA 0.016 nan 4.420 nan 0.000 0.274 72 P C 0.455 177.702 177.300 -0.089 0.000 1.260 72 P CA -0.490 62.465 63.100 -0.243 0.000 0.793 72 P CB 0.548 32.172 31.700 -0.127 0.000 1.048 73 L N -0.288 120.934 121.223 -0.002 0.000 2.450 73 L HA -0.002 4.338 4.340 -0.000 0.000 0.224 73 L C 0.356 177.228 176.870 0.002 0.000 1.149 73 L CA 1.743 56.589 54.840 0.010 0.000 0.816 73 L CB -1.231 40.855 42.059 0.044 0.000 0.932 73 L HN 0.429 nan 8.230 nan 0.000 0.449 74 E N -2.144 118.056 120.200 -0.000 0.000 2.388 74 E HA 0.498 4.848 4.350 -0.000 0.000 0.289 74 E C -0.323 176.275 176.600 -0.003 0.000 0.944 74 E CA -0.028 56.372 56.400 0.001 0.000 0.792 74 E CB 1.523 31.233 29.700 0.017 0.000 1.239 74 E HN 0.044 nan 8.360 nan 0.000 0.412 75 G N 2.360 111.152 108.800 -0.013 0.000 2.592 75 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.684 75 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.684 75 G C -0.151 174.725 174.900 -0.040 0.000 1.291 75 G CA -0.297 44.795 45.100 -0.012 0.000 0.891 75 G HN 0.584 nan 8.290 nan 0.000 0.544 76 D N 0.441 120.823 120.400 -0.031 0.000 2.213 76 D HA 0.241 4.881 4.640 -0.000 0.000 0.205 76 D C 1.975 178.228 176.300 -0.078 0.000 0.961 76 D CA 1.217 55.188 54.000 -0.048 0.000 0.853 76 D CB -0.295 40.492 40.800 -0.023 0.000 0.967 76 D HN 1.399 nan 8.370 nan 0.000 0.496 77 A N 2.242 125.034 122.820 -0.046 0.000 2.355 77 A HA -0.179 4.141 4.320 -0.000 0.000 0.309 77 A C -0.362 177.099 177.584 -0.205 0.000 0.864 77 A CA 0.437 52.445 52.037 -0.049 0.000 1.274 77 A CB -0.307 18.725 19.000 0.053 0.000 0.690 77 A HN 0.006 nan 8.150 nan 0.000 0.335 78 D N 1.672 122.007 120.400 -0.109 0.000 2.450 78 D HA 0.290 4.930 4.640 -0.000 0.000 0.247 78 D C 0.176 176.328 176.300 -0.247 0.000 1.162 78 D CA 0.181 54.097 54.000 -0.140 0.000 0.879 78 D CB 0.784 41.564 40.800 -0.033 0.000 1.163 78 D HN 0.247 nan 8.370 nan 0.000 0.472 79 V N 4.136 123.836 119.914 -0.357 0.000 2.313 79 V HA 0.130 4.250 4.120 -0.000 0.000 0.252 79 V C 0.125 176.193 176.094 -0.044 0.000 1.112 79 V CA -0.299 61.764 62.300 -0.395 0.000 0.984 79 V CB -0.134 31.387 31.823 -0.504 0.000 1.157 79 V HN 0.521 nan 8.190 nan 0.000 0.493 80 D N 1.588 122.070 120.400 0.136 0.000 2.525 80 D HA 0.303 4.943 4.640 -0.000 0.000 0.249 80 D C 0.741 177.166 176.300 0.208 0.000 1.072 80 D CA -0.824 53.258 54.000 0.137 0.000 1.067 80 D CB 0.740 41.605 40.800 0.108 0.000 1.282 80 D HN 0.075 nan 8.370 nan 0.000 0.587 81 D N -0.121 120.365 120.400 0.144 0.000 2.177 81 D HA -0.269 4.371 4.640 -0.000 0.000 0.189 81 D C 1.498 177.892 176.300 0.157 0.000 1.002 81 D CA 1.836 55.918 54.000 0.137 0.000 0.845 81 D CB -0.119 40.735 40.800 0.090 0.000 0.960 81 D HN 0.755 nan 8.370 nan 0.000 0.447 82 E N -0.401 119.882 120.200 0.139 0.000 2.097 82 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 82 E C 2.156 178.845 176.600 0.149 0.000 1.000 82 E CA 1.359 57.827 56.400 0.113 0.000 0.804 82 E CB -0.279 29.479 29.700 0.098 0.000 0.740 82 E HN 0.398 nan 8.360 nan 0.000 0.454 83 W N 0.405 121.766 121.300 0.101 0.000 2.354 83 W HA -0.231 4.429 4.660 -0.000 0.000 0.315 83 W C 2.126 178.778 176.519 0.221 0.000 1.206 83 W CA 1.887 59.353 57.345 0.202 0.000 1.290 83 W CB -0.487 29.064 29.460 0.151 0.000 1.152 83 W HN -0.067 nan 8.180 nan 0.000 0.489 84 V N 1.531 121.778 119.914 0.554 0.000 2.250 84 V HA -0.403 3.717 4.120 -0.000 0.000 0.250 84 V C 2.476 178.665 176.094 0.157 0.000 1.060 84 V CA 2.563 65.120 62.300 0.427 0.000 1.030 84 V CB -1.982 30.038 31.823 0.328 0.000 0.643 84 V HN 0.386 nan 8.190 nan 0.000 0.445 85 A N -0.297 122.579 122.820 0.093 0.000 1.865 85 A HA -0.278 4.041 4.320 -0.000 0.000 0.217 85 A C 2.155 179.667 177.584 -0.119 0.000 1.191 85 A CA 2.118 54.158 52.037 0.005 0.000 0.623 85 A CB -0.578 18.426 19.000 0.007 0.000 0.826 85 A HN 0.674 nan 8.150 nan 0.000 0.444 86 E N -1.492 118.564 120.200 -0.240 0.000 2.274 86 E HA -0.129 4.220 4.350 -0.000 0.000 0.194 86 E C 1.299 177.480 176.600 -0.698 0.000 0.996 86 E CA 1.048 57.168 56.400 -0.466 0.000 0.840 86 E CB -0.121 29.216 29.700 -0.605 0.000 0.772 86 E HN 0.778 nan 8.360 nan 0.000 0.491 87 H N -0.960 117.814 119.070 -0.494 0.000 3.058 87 H HA 0.214 4.770 4.556 -0.000 0.000 0.258 87 H C 0.573 175.751 175.328 -0.251 0.000 1.015 87 H CA 0.410 56.129 56.048 -0.547 0.000 1.210 87 H CB 1.013 29.998 29.762 -1.295 0.000 1.481 87 H HN -0.027 nan 8.280 nan 0.000 0.492 88 T N 0.450 115.000 114.554 -0.006 0.000 2.870 88 T HA 0.140 4.490 4.350 -0.000 0.000 0.277 88 T C 0.507 175.227 174.700 0.033 0.000 1.000 88 T CA -0.655 61.525 62.100 0.132 0.000 0.982 88 T CB 1.508 70.581 68.868 0.342 0.000 1.249 88 T HN -0.006 nan 8.240 nan 0.000 0.589 89 D N 0.117 120.501 120.400 -0.026 0.000 2.325 89 D HA 0.207 4.847 4.640 -0.000 0.000 0.234 89 D C -0.539 175.250 176.300 -0.851 0.000 1.122 89 D CA 0.475 54.228 54.000 -0.411 0.000 0.850 89 D CB -0.113 40.376 40.800 -0.519 0.000 0.921 89 D HN 0.387 nan 8.370 nan 0.000 0.513 90 Y N -0.514 119.813 120.300 0.045 0.000 2.693 90 Y HA 0.264 4.814 4.550 -0.000 0.000 0.331 90 Y C 1.202 177.123 175.900 0.036 0.000 1.092 90 Y CA -1.121 57.009 58.100 0.050 0.000 1.131 90 Y CB 1.008 39.515 38.460 0.078 0.000 1.318 90 Y HN -0.342 nan 8.280 nan 0.000 0.510 91 D N -0.411 120.099 120.400 0.184 0.000 2.324 91 D HA 0.057 4.697 4.640 -0.000 0.000 0.212 91 D C -0.420 175.949 176.300 0.116 0.000 0.984 91 D CA 1.121 55.182 54.000 0.102 0.000 0.885 91 D CB 0.336 41.175 40.800 0.066 0.000 0.996 91 D HN 0.652 nan 8.370 nan 0.000 0.505 92 D N -1.138 119.351 120.400 0.148 0.000 2.692 92 D HA 0.109 4.749 4.640 -0.000 0.000 0.290 92 D C 1.102 177.478 176.300 0.126 0.000 1.281 92 D CA -0.684 53.391 54.000 0.126 0.000 0.804 92 D CB 0.697 41.549 40.800 0.086 0.000 1.331 92 D HN -0.178 nan 8.370 nan 0.000 0.432 93 I N 0.326 120.958 120.570 0.104 0.000 2.113 93 I HA -0.349 3.820 4.170 -0.000 0.000 0.242 93 I C 2.260 178.408 176.117 0.052 0.000 1.057 93 I CA 1.916 63.260 61.300 0.074 0.000 1.314 93 I CB -0.453 37.581 38.000 0.057 0.000 1.022 93 I HN 0.339 nan 8.210 nan 0.000 0.408 94 S N 0.638 116.372 115.700 0.058 0.000 2.380 94 S HA -0.200 4.270 4.470 -0.000 0.000 0.229 94 S C 2.064 176.711 174.600 0.079 0.000 1.043 94 S CA 1.536 59.773 58.200 0.061 0.000 1.038 94 S CB -0.839 62.390 63.200 0.049 0.000 0.872 94 S HN 0.706 nan 8.310 nan 0.000 0.456 95 G N 1.403 110.256 108.800 0.089 0.000 2.421 95 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.216 95 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.216 95 G C 1.372 176.230 174.900 -0.071 0.000 1.171 95 G CA 0.926 46.105 45.100 0.132 0.000 0.775 95 G HN 0.416 nan 8.290 nan 0.000 0.543 96 L N 1.539 122.664 121.223 -0.164 0.000 1.976 96 L HA 0.116 4.456 4.340 -0.000 0.000 0.209 96 L C 3.125 179.831 176.870 -0.274 0.000 1.071 96 L CA 2.350 56.929 54.840 -0.435 0.000 0.746 96 L CB -1.019 40.955 42.059 -0.142 0.000 0.890 96 L HN 0.251 nan 8.230 nan 0.000 0.432 97 A N -0.793 121.971 122.820 -0.093 0.000 1.884 97 A HA -0.339 3.981 4.320 -0.000 0.000 0.219 97 A C 2.348 179.911 177.584 -0.034 0.000 1.197 97 A CA 2.262 54.270 52.037 -0.048 0.000 0.637 97 A CB -1.468 17.535 19.000 0.006 0.000 0.827 97 A HN 0.584 nan 8.150 nan 0.000 0.450 98 F N 0.871 120.764 119.950 -0.096 0.000 2.154 98 F HA -0.147 4.380 4.527 -0.000 0.000 0.301 98 F C 2.487 178.241 175.800 -0.076 0.000 1.087 98 F CA 1.340 59.304 58.000 -0.059 0.000 1.274 98 F CB -0.323 38.664 39.000 -0.021 0.000 1.009 98 F HN 0.255 nan 8.300 nan 0.000 0.485 99 A N 0.283 123.057 122.820 -0.077 0.000 1.930 99 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 99 A C 2.271 179.749 177.584 -0.177 0.000 1.175 99 A CA 1.570 53.525 52.037 -0.135 0.000 0.627 99 A CB -1.004 17.803 19.000 -0.323 0.000 0.815 99 A HN 0.483 nan 8.150 nan 0.000 0.443 100 L N -0.786 120.326 121.223 -0.185 0.000 2.005 100 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 100 L C 2.585 179.363 176.870 -0.154 0.000 1.072 100 L CA 1.181 55.938 54.840 -0.140 0.000 0.744 100 L CB -0.592 41.398 42.059 -0.114 0.000 0.895 100 L HN 0.355 nan 8.230 nan 0.000 0.433 101 L N -0.278 120.830 121.223 -0.191 0.000 2.046 101 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 101 L C 2.663 179.384 176.870 -0.248 0.000 1.077 101 L CA 1.560 56.281 54.840 -0.199 0.000 0.747 101 L CB -0.532 41.403 42.059 -0.207 0.000 0.896 101 L HN 0.382 nan 8.230 nan 0.000 0.432 102 S N -1.169 114.309 115.700 -0.371 0.000 2.603 102 S HA -0.085 4.385 4.470 -0.000 0.000 0.229 102 S C 0.642 175.142 174.600 -0.166 0.000 0.972 102 S CA 0.124 58.128 58.200 -0.327 0.000 0.935 102 S CB -0.358 62.556 63.200 -0.477 0.000 0.769 102 S HN 0.483 nan 8.310 nan 0.000 0.536 103 E N -0.065 120.051 120.200 -0.140 0.000 2.360 103 E HA -0.236 4.114 4.350 -0.000 0.000 0.238 103 E C 0.441 177.020 176.600 -0.035 0.000 1.186 103 E CA 0.730 57.081 56.400 -0.080 0.000 0.719 103 E CB -1.302 28.355 29.700 -0.071 0.000 1.236 103 E HN 0.654 nan 8.360 nan 0.000 0.386 104 E N -0.184 120.003 120.200 -0.022 0.000 2.452 104 E HA 0.114 4.463 4.350 -0.000 0.000 0.197 104 E C 0.350 176.992 176.600 0.069 0.000 1.022 104 E CA 1.001 57.423 56.400 0.037 0.000 0.890 104 E CB 0.834 30.580 29.700 0.078 0.000 0.918 104 E HN 0.211 nan 8.360 nan 0.000 0.496 105 T N -1.888 112.694 114.554 0.047 0.000 2.661 105 T HA 0.486 4.836 4.350 -0.000 0.000 0.305 105 T C -1.390 173.328 174.700 0.029 0.000 1.441 105 T CA -0.116 62.027 62.100 0.071 0.000 0.999 105 T CB 0.858 69.816 68.868 0.149 0.000 1.650 105 T HN 0.093 nan 8.240 nan 0.000 0.489 106 T N -0.251 114.331 114.554 0.046 0.000 2.865 106 T HA 0.578 4.928 4.350 -0.000 0.000 0.294 106 T C 1.265 175.988 174.700 0.039 0.000 1.119 106 T CA -0.887 61.228 62.100 0.025 0.000 1.007 106 T CB 0.892 69.779 68.868 0.032 0.000 1.225 106 T HN 0.436 nan 8.240 nan 0.000 0.515 107 L N 0.002 121.237 121.223 0.020 0.000 2.201 107 L HA 0.006 4.346 4.340 -0.000 0.000 0.212 107 L C 3.073 179.976 176.870 0.055 0.000 1.105 107 L CA 0.982 55.840 54.840 0.029 0.000 0.775 107 L CB -0.452 41.605 42.059 -0.002 0.000 0.913 107 L HN 0.640 nan 8.230 nan 0.000 0.440 108 R N 0.141 120.674 120.500 0.054 0.000 2.057 108 R HA -0.104 4.236 4.340 -0.000 0.000 0.229 108 R C 2.057 178.406 176.300 0.082 0.000 1.136 108 R CA 1.136 57.274 56.100 0.063 0.000 0.952 108 R CB -0.294 30.039 30.300 0.055 0.000 0.848 108 R HN 0.405 nan 8.270 nan 0.000 0.430 109 E N 0.709 120.959 120.200 0.084 0.000 2.273 109 E HA -0.201 4.149 4.350 -0.000 0.000 0.198 109 E C 1.317 177.992 176.600 0.123 0.000 1.002 109 E CA 0.856 57.313 56.400 0.095 0.000 0.828 109 E CB 0.074 29.832 29.700 0.096 0.000 0.747 109 E HN 0.299 nan 8.360 nan 0.000 0.491 110 Q N -0.806 119.084 119.800 0.150 0.000 2.247 110 Q HA 0.135 4.475 4.340 -0.000 0.000 0.204 110 Q C 0.933 177.079 176.000 0.242 0.000 0.872 110 Q CA 0.514 56.441 55.803 0.206 0.000 0.951 110 Q CB 1.273 30.162 28.738 0.251 0.000 1.099 110 Q HN 0.375 nan 8.270 nan 0.000 0.501 111 G N 1.079 109.990 108.800 0.184 0.000 2.147 111 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.244 111 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.244 111 G C -0.152 174.865 174.900 0.194 0.000 1.005 111 G CA 0.066 45.284 45.100 0.198 0.000 0.713 111 G HN 0.282 nan 8.290 nan 0.000 0.515 112 L N 0.457 121.750 121.223 0.117 0.000 2.334 112 L HA 0.673 5.013 4.340 -0.000 0.000 0.273 112 L C 1.121 177.984 176.870 -0.011 0.000 1.013 112 L CA -0.816 54.027 54.840 0.005 0.000 0.816 112 L CB 1.886 43.931 42.059 -0.023 0.000 1.278 112 L HN 0.203 nan 8.230 nan 0.000 0.431 113 S N 1.902 117.571 115.700 -0.052 0.000 2.560 113 S HA 0.124 4.594 4.470 -0.000 0.000 0.284 113 S C -1.688 172.895 174.600 -0.029 0.000 1.327 113 S CA -0.845 57.333 58.200 -0.037 0.000 1.055 113 S CB 0.753 63.916 63.200 -0.062 0.000 0.868 113 S HN 0.394 nan 8.310 nan 0.000 0.506 114 P HA 0.097 nan 4.420 nan 0.000 0.234 114 P C -0.276 177.018 177.300 -0.010 0.000 1.167 114 P CA 0.665 63.767 63.100 0.003 0.000 0.763 114 P CB 0.086 31.804 31.700 0.031 0.000 0.835 115 T N 0.466 115.003 114.554 -0.028 0.000 2.829 115 T HA 0.476 4.826 4.350 -0.000 0.000 0.280 115 T C -0.280 174.348 174.700 -0.120 0.000 0.999 115 T CA -0.516 61.549 62.100 -0.058 0.000 0.983 115 T CB 1.151 69.987 68.868 -0.053 0.000 0.968 115 T HN -0.183 nan 8.240 nan 0.000 0.446 116 L N 3.611 124.766 121.223 -0.113 0.000 2.277 116 L HA 0.457 4.797 4.340 -0.000 0.000 0.284 116 L C 0.550 177.323 176.870 -0.161 0.000 1.028 116 L CA -0.703 54.067 54.840 -0.116 0.000 0.835 116 L CB 0.645 42.665 42.059 -0.065 0.000 1.215 116 L HN 0.413 nan 8.230 nan 0.000 0.425 117 R N 4.552 124.906 120.500 -0.243 0.000 2.325 117 R HA 0.353 4.693 4.340 -0.000 0.000 0.323 117 R C -0.263 176.015 176.300 -0.038 0.000 1.177 117 R CA -0.266 55.670 56.100 -0.274 0.000 1.018 117 R CB 0.144 30.248 30.300 -0.328 0.000 1.070 117 R HN 0.543 nan 8.270 nan 0.000 0.495 118 L N 1.159 122.406 121.223 0.041 0.000 2.482 118 L HA 0.260 4.600 4.340 -0.000 0.000 0.242 118 L C 0.693 177.640 176.870 0.128 0.000 1.210 118 L CA -0.552 54.337 54.840 0.081 0.000 0.819 118 L CB 0.106 42.214 42.059 0.083 0.000 1.203 118 L HN 0.530 nan 8.230 nan 0.000 0.495 119 H N -0.508 118.578 119.070 0.027 0.000 2.567 119 H HA 0.365 4.921 4.556 -0.000 0.000 0.345 119 H C -2.471 172.873 175.328 0.027 0.000 1.169 119 H CA -1.907 54.155 56.048 0.023 0.000 1.227 119 H CB 1.961 31.728 29.762 0.008 0.000 1.607 119 H HN 0.231 nan 8.280 nan 0.000 0.534 120 P HA -0.005 nan 4.420 nan 0.000 0.265 120 P C -2.591 174.804 177.300 0.158 0.000 1.187 120 P CA -0.753 62.325 63.100 -0.037 0.000 0.766 120 P CB 0.102 31.695 31.700 -0.178 0.000 0.820 121 P HA 0.011 nan 4.420 nan 0.000 0.265 121 P C -0.465 176.878 177.300 0.071 0.000 1.222 121 P CA 0.303 63.460 63.100 0.094 0.000 0.767 121 P CB 0.473 32.228 31.700 0.091 0.000 0.801 122 R N 2.675 123.224 120.500 0.081 0.000 2.489 122 R HA 0.346 4.686 4.340 -0.000 0.000 0.287 122 R C 1.413 177.730 176.300 0.028 0.000 1.053 122 R CA 0.298 56.429 56.100 0.052 0.000 1.036 122 R CB -0.439 29.875 30.300 0.025 0.000 0.966 122 R HN 0.788 nan 8.270 nan 0.000 0.432 123 G N 1.158 109.968 108.800 0.016 0.000 2.195 123 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.246 123 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.246 123 G C 0.569 175.469 174.900 0.001 0.000 0.984 123 G CA 0.027 45.132 45.100 0.009 0.000 0.633 123 G HN 1.271 nan 8.290 nan 0.000 0.525 124 G N -0.488 108.303 108.800 -0.016 0.000 2.829 124 G HA2 0.273 4.233 3.960 -0.000 0.000 0.628 124 G HA3 0.273 4.233 3.960 -0.000 0.000 0.628 124 G C -0.125 174.776 174.900 0.002 0.000 1.412 124 G CA 0.486 45.542 45.100 -0.074 0.000 0.864 124 G HN 2.147 nan 8.290 nan 0.000 0.544 125 H N -1.379 117.711 119.070 0.033 0.000 2.748 125 H HA 0.668 5.224 4.556 -0.000 0.000 0.315 125 H C -0.178 175.169 175.328 0.031 0.000 1.429 125 H CA -0.256 55.815 56.048 0.038 0.000 1.444 125 H CB 1.539 31.330 29.762 0.047 0.000 1.827 125 H HN 0.322 nan 8.280 nan 0.000 0.754 126 D N -0.134 120.415 120.400 0.249 0.000 2.323 126 D HA 0.193 4.833 4.640 -0.000 0.000 0.239 126 D C 0.647 177.027 176.300 0.133 0.000 1.129 126 D CA 1.065 55.147 54.000 0.137 0.000 0.865 126 D CB -0.107 40.718 40.800 0.042 0.000 0.913 126 D HN 0.832 nan 8.370 nan 0.000 0.517 127 G N 0.215 109.162 108.800 0.245 0.000 2.788 127 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.686 127 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.686 127 G C 0.163 175.024 174.900 -0.065 0.000 1.147 127 G CA -0.393 44.792 45.100 0.143 0.000 0.755 127 G HN 0.281 nan 8.290 nan 0.000 0.634 128 V N -1.806 118.087 119.914 -0.034 0.000 2.993 128 V HA 0.550 4.670 4.120 -0.000 0.000 0.377 128 V C 1.075 177.094 176.094 -0.126 0.000 1.318 128 V CA 0.533 62.769 62.300 -0.107 0.000 1.312 128 V CB 0.019 31.806 31.823 -0.060 0.000 1.342 128 V HN 0.691 nan 8.190 nan 0.000 0.544 129 K N -0.474 119.827 120.400 -0.164 0.000 2.440 129 K HA 0.371 4.691 4.320 -0.000 0.000 0.207 129 K C -0.257 175.977 176.600 -0.609 0.000 1.112 129 K CA -0.172 55.902 56.287 -0.355 0.000 1.036 129 K CB 0.659 32.934 32.500 -0.376 0.000 0.935 129 K HN 0.573 nan 8.250 nan 0.000 0.564 130 H N 0.165 119.191 119.070 -0.073 0.000 2.895 130 H HA 0.292 4.848 4.556 -0.000 0.000 0.373 130 H C -2.674 172.601 175.328 -0.088 0.000 1.174 130 H CA -1.922 54.082 56.048 -0.073 0.000 1.144 130 H CB 2.187 31.914 29.762 -0.058 0.000 1.793 130 H HN -0.130 nan 8.280 nan 0.000 0.551 131 P HA 0.066 nan 4.420 nan 0.000 0.289 131 P C 0.898 178.157 177.300 -0.068 0.000 1.299 131 P CA -0.419 62.666 63.100 -0.025 0.000 0.766 131 P CB 1.530 33.216 31.700 -0.022 0.000 1.226 132 V N 0.378 120.202 119.914 -0.151 0.000 2.427 132 V HA -0.186 3.933 4.120 -0.000 0.000 0.248 132 V C 2.308 178.307 176.094 -0.158 0.000 1.051 132 V CA 1.923 64.081 62.300 -0.236 0.000 1.048 132 V CB -1.294 30.276 31.823 -0.422 0.000 0.666 132 V HN 0.562 nan 8.190 nan 0.000 0.456 133 K N -0.025 120.306 120.400 -0.116 0.000 2.515 133 K HA -0.080 4.240 4.320 -0.000 0.000 0.196 133 K C 1.240 177.793 176.600 -0.078 0.000 1.038 133 K CA 0.840 57.074 56.287 -0.088 0.000 0.967 133 K CB -0.027 32.435 32.500 -0.064 0.000 0.780 133 K HN 0.590 nan 8.250 nan 0.000 0.483 134 E N -0.698 119.454 120.200 -0.079 0.000 2.603 134 E HA 0.103 4.453 4.350 -0.000 0.000 0.211 134 E C 0.471 176.992 176.600 -0.131 0.000 0.995 134 E CA 0.060 56.396 56.400 -0.106 0.000 0.990 134 E CB 1.169 30.808 29.700 -0.103 0.000 1.036 134 E HN 0.368 nan 8.360 nan 0.000 0.475 135 G N 1.200 109.940 108.800 -0.099 0.000 2.175 135 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.244 135 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.244 135 G C 0.555 175.425 174.900 -0.049 0.000 0.982 135 G CA -0.208 44.841 45.100 -0.084 0.000 0.641 135 G HN 0.465 nan 8.290 nan 0.000 0.527 136 G N -1.164 107.620 108.800 -0.027 0.000 2.557 136 G HA2 0.510 4.470 3.960 -0.000 0.000 0.292 136 G HA3 0.510 4.470 3.960 -0.000 0.000 0.292 136 G C 0.412 175.270 174.900 -0.069 0.000 1.237 136 G CA 0.467 45.572 45.100 0.010 0.000 0.978 136 G HN 0.401 nan 8.290 nan 0.000 0.498 137 Q N -1.289 118.462 119.800 -0.082 0.000 2.198 137 Q HA 0.330 4.670 4.340 -0.000 0.000 0.209 137 Q C 0.251 176.265 176.000 0.023 0.000 0.848 137 Q CA -0.075 55.688 55.803 -0.066 0.000 0.974 137 Q CB -0.093 28.547 28.738 -0.164 0.000 1.115 137 Q HN 0.416 nan 8.270 nan 0.000 0.494 138 L N -0.320 120.890 121.223 -0.022 0.000 2.379 138 L HA 0.727 5.067 4.340 -0.000 0.000 0.269 138 L C 0.815 177.721 176.870 0.059 0.000 1.084 138 L CA -0.036 54.816 54.840 0.019 0.000 0.802 138 L CB 1.290 43.313 42.059 -0.059 0.000 1.175 138 L HN 0.314 nan 8.230 nan 0.000 0.448 139 G N 1.541 110.419 108.800 0.129 0.000 2.660 139 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.215 139 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.215 139 G C -0.649 174.198 174.900 -0.089 0.000 1.345 139 G CA -0.517 44.664 45.100 0.135 0.000 0.877 139 G HN 0.716 nan 8.290 nan 0.000 0.549 140 K N 0.385 120.528 120.400 -0.429 0.000 2.382 140 K HA 0.407 4.727 4.320 -0.000 0.000 0.275 140 K C 0.325 176.739 176.600 -0.310 0.000 1.009 140 K CA 0.051 55.743 56.287 -0.992 0.000 0.970 140 K CB 0.042 32.166 32.500 -0.626 0.000 0.934 140 K HN 0.634 nan 8.250 nan 0.000 0.479 141 H N 0.952 119.657 119.070 -0.608 0.000 2.855 141 H HA 0.162 4.718 4.556 -0.000 0.000 0.363 141 H C -0.770 174.408 175.328 -0.251 0.000 1.185 141 H CA -1.238 54.610 56.048 -0.332 0.000 1.174 141 H CB 1.592 31.198 29.762 -0.262 0.000 1.857 141 H HN 0.616 nan 8.280 nan 0.000 0.565 142 D N -0.004 120.377 120.400 -0.031 0.000 2.358 142 D HA 0.027 4.667 4.640 -0.000 0.000 0.244 142 D C 0.896 177.185 176.300 -0.019 0.000 1.163 142 D CA 0.103 54.081 54.000 -0.037 0.000 0.945 142 D CB 1.464 42.243 40.800 -0.034 0.000 1.152 142 D HN 0.455 nan 8.370 nan 0.000 0.451 143 T N 0.353 114.899 114.554 -0.014 0.000 2.833 143 T HA -0.162 4.188 4.350 -0.000 0.000 0.269 143 T C 1.553 176.253 174.700 0.000 0.000 1.054 143 T CA 1.148 63.245 62.100 -0.005 0.000 1.135 143 T CB 0.038 68.910 68.868 0.007 0.000 0.869 143 T HN 0.470 nan 8.240 nan 0.000 0.466 144 E N 0.171 120.372 120.200 0.001 0.000 2.216 144 E HA -0.012 4.338 4.350 -0.000 0.000 0.192 144 E C 2.346 178.954 176.600 0.014 0.000 0.988 144 E CA 0.779 57.182 56.400 0.004 0.000 0.834 144 E CB -0.280 29.420 29.700 -0.001 0.000 0.772 144 E HN 0.486 nan 8.360 nan 0.000 0.479 145 G N 1.730 110.543 108.800 0.020 0.000 2.404 145 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.215 145 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.215 145 G C 1.568 176.545 174.900 0.127 0.000 1.174 145 G CA 0.390 45.528 45.100 0.062 0.000 0.780 145 G HN 0.214 nan 8.290 nan 0.000 0.537 146 I N 1.689 122.301 120.570 0.070 0.000 2.226 146 I HA -0.106 4.064 4.170 -0.000 0.000 0.245 146 I C 2.197 178.305 176.117 -0.014 0.000 1.100 146 I CA 1.348 62.627 61.300 -0.035 0.000 1.374 146 I CB -0.670 37.271 38.000 -0.098 0.000 1.057 146 I HN 0.103 nan 8.210 nan 0.000 0.413 147 D N 0.854 121.255 120.400 0.002 0.000 2.097 147 D HA -0.180 4.460 4.640 -0.000 0.000 0.195 147 D C 1.787 178.095 176.300 0.014 0.000 0.989 147 D CA 1.222 55.224 54.000 0.005 0.000 0.827 147 D CB -0.313 40.490 40.800 0.006 0.000 0.966 147 D HN 0.345 nan 8.370 nan 0.000 0.456 148 D N 0.160 120.574 120.400 0.024 0.000 2.123 148 D HA -0.143 4.497 4.640 -0.000 0.000 0.196 148 D C 2.202 178.525 176.300 0.038 0.000 0.992 148 D CA 0.443 54.460 54.000 0.029 0.000 0.833 148 D CB -0.327 40.493 40.800 0.033 0.000 0.954 148 D HN 0.166 nan 8.370 nan 0.000 0.455 149 L N 0.768 122.019 121.223 0.048 0.000 1.988 149 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 149 L C 2.376 179.268 176.870 0.035 0.000 1.071 149 L CA 1.324 56.196 54.840 0.053 0.000 0.744 149 L CB -0.670 41.415 42.059 0.043 0.000 0.893 149 L HN -0.037 nan 8.230 nan 0.000 0.433 150 L N -0.559 120.671 121.223 0.011 0.000 2.043 150 L HA -0.267 4.073 4.340 -0.000 0.000 0.212 150 L C 2.532 179.411 176.870 0.015 0.000 1.075 150 L CA 1.718 56.564 54.840 0.009 0.000 0.752 150 L CB -0.641 41.414 42.059 -0.005 0.000 0.891 150 L HN 0.392 nan 8.230 nan 0.000 0.432 151 E N -0.218 119.990 120.200 0.012 0.000 2.106 151 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 151 E C 2.230 178.836 176.600 0.009 0.000 0.984 151 E CA 1.023 57.428 56.400 0.007 0.000 0.806 151 E CB -0.120 29.583 29.700 0.006 0.000 0.750 151 E HN 0.506 nan 8.360 nan 0.000 0.458 152 A N 0.445 123.279 122.820 0.024 0.000 2.066 152 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 152 A C 1.877 179.491 177.584 0.049 0.000 1.157 152 A CA 0.833 52.889 52.037 0.031 0.000 0.670 152 A CB -0.113 18.915 19.000 0.047 0.000 0.804 152 A HN 0.143 nan 8.150 nan 0.000 0.453 153 M N -0.364 119.271 119.600 0.058 0.000 2.383 153 M HA 0.120 4.600 4.480 -0.000 0.000 0.247 153 M C 1.085 177.423 176.300 0.063 0.000 1.117 153 M CA -0.209 55.147 55.300 0.094 0.000 0.995 153 M CB -0.122 32.534 32.600 0.093 0.000 1.480 153 M HN 0.460 nan 8.290 nan 0.000 0.485 154 R N 0.000 120.508 120.500 0.013 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 154 R CB 0.000 30.282 30.300 -0.031 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535