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 3ccl_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 0.000 176.177 176.300 -0.205 0.000 1.140 1 M CA 0.000 55.147 55.300 -0.256 0.000 0.988 1 M CB 0.000 32.494 32.600 -0.176 0.000 1.302 2 H N 1.674 120.718 119.070 -0.043 0.000 2.616 2 H HA 0.860 5.416 4.556 -0.000 0.000 0.353 2 H C -0.185 175.139 175.328 -0.007 0.000 1.170 2 H CA -0.726 55.333 56.048 0.019 0.000 1.212 2 H CB 2.037 31.867 29.762 0.113 0.000 1.653 2 H HN 0.739 nan 8.280 nan 0.000 0.537 3 A N 2.988 125.912 122.820 0.173 0.000 2.256 3 A HA 0.353 4.673 4.320 -0.000 0.000 0.317 3 A C -0.673 176.962 177.584 0.086 0.000 1.318 3 A CA -0.552 51.528 52.037 0.072 0.000 0.894 3 A CB 0.040 19.057 19.000 0.029 0.000 1.165 3 A HN 0.530 nan 8.150 nan 0.000 0.525 4 L N 3.065 124.325 121.223 0.062 0.000 2.312 4 L HA 0.549 4.889 4.340 -0.000 0.000 0.281 4 L C -0.865 176.035 176.870 0.049 0.000 1.070 4 L CA -0.537 54.344 54.840 0.067 0.000 0.805 4 L CB 1.684 43.758 42.059 0.026 0.000 1.174 4 L HN 0.436 nan 8.230 nan 0.000 0.434 5 V N 3.679 123.629 119.914 0.060 0.000 2.488 5 V HA 0.180 4.300 4.120 -0.000 0.000 0.293 5 V C -0.177 175.964 176.094 0.077 0.000 1.027 5 V CA -0.662 61.672 62.300 0.058 0.000 0.862 5 V CB 1.642 33.483 31.823 0.029 0.000 1.008 5 V HN 0.749 nan 8.190 nan 0.000 0.428 6 Q N 3.745 123.598 119.800 0.089 0.000 2.286 6 Q HA 0.361 4.701 4.340 -0.000 0.000 0.267 6 Q C 0.019 176.081 176.000 0.104 0.000 1.028 6 Q CA 0.106 55.966 55.803 0.096 0.000 0.901 6 Q CB 0.859 29.641 28.738 0.075 0.000 1.183 6 Q HN 0.808 nan 8.270 nan 0.000 0.392 7 L N 3.196 124.483 121.223 0.106 0.000 2.701 7 L HA 0.329 4.669 4.340 -0.000 0.000 0.238 7 L C 0.349 177.287 176.870 0.113 0.000 1.106 7 L CA 0.057 54.956 54.840 0.099 0.000 0.898 7 L CB 0.423 42.495 42.059 0.023 0.000 1.188 7 L HN 0.522 nan 8.230 nan 0.000 0.508 8 R N 0.060 120.648 120.500 0.146 0.000 2.562 8 R HA 0.481 4.821 4.340 -0.000 0.000 0.298 8 R C 0.206 176.600 176.300 0.156 0.000 0.961 8 R CA -0.492 55.717 56.100 0.182 0.000 0.881 8 R CB 1.913 32.393 30.300 0.300 0.000 1.159 8 R HN -0.018 nan 8.270 nan 0.000 0.450 9 G N 0.730 109.597 108.800 0.112 0.000 2.744 9 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.257 9 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.257 9 G C 0.664 175.574 174.900 0.016 0.000 1.244 9 G CA -0.174 44.961 45.100 0.058 0.000 0.916 9 G HN 0.855 nan 8.290 nan 0.000 0.564 10 E N -1.586 118.607 120.200 -0.012 0.000 2.190 10 E HA 0.006 4.356 4.350 -0.000 0.000 0.191 10 E C 0.667 177.236 176.600 -0.053 0.000 0.978 10 E CA -0.101 56.266 56.400 -0.056 0.000 0.839 10 E CB -0.132 29.548 29.700 -0.035 0.000 0.787 10 E HN 0.147 nan 8.360 nan 0.000 0.473 11 V N 3.356 123.259 119.914 -0.018 0.000 2.557 11 V HA -0.093 4.027 4.120 -0.000 0.000 0.301 11 V C 0.265 176.356 176.094 -0.006 0.000 1.026 11 V CA 0.541 62.833 62.300 -0.013 0.000 1.137 11 V CB -0.189 31.634 31.823 -0.000 0.000 0.917 11 V HN 0.479 nan 8.190 nan 0.000 0.484 12 N N 0.559 119.246 118.700 -0.021 0.000 2.965 12 N HA -0.193 4.547 4.740 -0.000 0.000 0.232 12 N C 0.105 175.607 175.510 -0.013 0.000 0.913 12 N CA 1.671 54.712 53.050 -0.014 0.000 0.981 12 N CB -0.866 37.636 38.487 0.025 0.000 1.077 12 N HN 0.934 nan 8.380 nan 0.000 0.589 13 M N 0.692 120.251 119.600 -0.069 0.000 2.216 13 M HA 0.260 4.740 4.480 -0.000 0.000 0.356 13 M C 0.383 176.620 176.300 -0.105 0.000 1.205 13 M CA -0.277 54.926 55.300 -0.161 0.000 1.122 13 M CB 0.763 33.021 32.600 -0.569 0.000 1.571 13 M HN 0.013 nan 8.290 nan 0.000 0.464 14 H N 2.686 121.663 119.070 -0.154 0.000 3.092 14 H HA -0.056 4.500 4.556 -0.000 0.000 0.332 14 H C 0.686 175.944 175.328 -0.117 0.000 1.029 14 H CA 0.754 56.747 56.048 -0.092 0.000 1.376 14 H CB 0.574 30.310 29.762 -0.044 0.000 1.329 14 H HN 0.864 nan 8.280 nan 0.000 0.598 15 T N 1.753 116.311 114.554 0.006 0.000 2.777 15 T HA -0.165 4.185 4.350 -0.000 0.000 0.266 15 T C 1.550 176.243 174.700 -0.012 0.000 1.040 15 T CA 1.511 63.598 62.100 -0.021 0.000 1.141 15 T CB -0.220 68.632 68.868 -0.026 0.000 0.868 15 T HN 0.722 nan 8.240 nan 0.000 0.444 16 D N 1.181 121.593 120.400 0.020 0.000 2.263 16 D HA -0.070 4.570 4.640 -0.000 0.000 0.208 16 D C 1.823 178.112 176.300 -0.018 0.000 0.971 16 D CA 0.752 54.755 54.000 0.004 0.000 0.867 16 D CB -0.600 40.211 40.800 0.018 0.000 0.929 16 D HN 0.419 nan 8.370 nan 0.000 0.492 17 I N -0.294 120.258 120.570 -0.029 0.000 2.400 17 I HA -0.133 4.037 4.170 -0.000 0.000 0.248 17 I C 2.719 178.768 176.117 -0.114 0.000 1.109 17 I CA 0.448 61.704 61.300 -0.074 0.000 1.425 17 I CB -0.342 37.582 38.000 -0.126 0.000 1.094 17 I HN 0.003 nan 8.210 nan 0.000 0.425 18 Q N 0.877 120.598 119.800 -0.132 0.000 2.170 18 Q HA -0.234 4.106 4.340 -0.000 0.000 0.203 18 Q C 1.556 177.501 176.000 -0.092 0.000 0.976 18 Q CA 1.584 57.309 55.803 -0.131 0.000 0.858 18 Q CB 0.110 28.779 28.738 -0.114 0.000 0.907 18 Q HN 0.457 nan 8.270 nan 0.000 0.433 19 D N -0.716 119.645 120.400 -0.065 0.000 2.144 19 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 19 D C 1.778 178.043 176.300 -0.058 0.000 0.978 19 D CA 1.396 55.367 54.000 -0.049 0.000 0.833 19 D CB -0.232 40.550 40.800 -0.031 0.000 0.961 19 D HN 0.217 nan 8.370 nan 0.000 0.470 20 T N 1.466 115.985 114.554 -0.057 0.000 2.684 20 T HA -0.093 4.256 4.350 -0.000 0.000 0.267 20 T C 2.237 176.897 174.700 -0.067 0.000 1.036 20 T CA 0.560 62.629 62.100 -0.052 0.000 1.148 20 T CB -0.339 68.504 68.868 -0.042 0.000 0.863 20 T HN 0.123 nan 8.240 nan 0.000 0.436 21 L N 0.652 121.823 121.223 -0.087 0.000 2.079 21 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 21 L C 2.668 179.420 176.870 -0.196 0.000 1.081 21 L CA 1.450 56.222 54.840 -0.113 0.000 0.752 21 L CB -0.507 41.482 42.059 -0.116 0.000 0.896 21 L HN 0.385 nan 8.230 nan 0.000 0.433 22 E N -0.614 119.456 120.200 -0.217 0.000 2.216 22 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 22 E C 2.238 178.736 176.600 -0.170 0.000 0.988 22 E CA 0.806 57.002 56.400 -0.341 0.000 0.834 22 E CB 0.011 29.613 29.700 -0.162 0.000 0.772 22 E HN 0.530 nan 8.360 nan 0.000 0.479 23 M N 0.244 119.794 119.600 -0.084 0.000 2.349 23 M HA -0.038 4.442 4.480 -0.000 0.000 0.266 23 M C 1.453 177.747 176.300 -0.010 0.000 1.076 23 M CA 0.919 56.201 55.300 -0.031 0.000 1.126 23 M CB 0.158 32.740 32.600 -0.030 0.000 1.392 23 M HN 0.064 nan 8.290 nan 0.000 0.440 24 L N 1.000 122.206 121.223 -0.029 0.000 2.715 24 L HA 0.082 4.422 4.340 -0.000 0.000 0.238 24 L C 0.057 176.911 176.870 -0.027 0.000 1.212 24 L CA -0.244 54.604 54.840 0.014 0.000 1.017 24 L CB -0.804 41.265 42.059 0.016 0.000 1.269 24 L HN 0.413 nan 8.230 nan 0.000 0.452 25 N N 1.172 119.839 118.700 -0.055 0.000 2.708 25 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 25 N C -0.129 175.326 175.510 -0.092 0.000 1.097 25 N CA 1.022 54.053 53.050 -0.033 0.000 0.710 25 N CB -1.039 37.473 38.487 0.042 0.000 1.032 25 N HN 0.483 nan 8.380 nan 0.000 0.551 26 I N -0.421 119.983 120.570 -0.278 0.000 2.439 26 I HA 0.230 4.400 4.170 -0.000 0.000 0.285 26 I C 0.453 176.298 176.117 -0.453 0.000 1.021 26 I CA -0.583 60.602 61.300 -0.192 0.000 1.091 26 I CB 0.881 38.851 38.000 -0.049 0.000 1.242 26 I HN -0.023 nan 8.210 nan 0.000 0.439 27 H N 5.078 124.042 119.070 -0.177 0.000 2.750 27 H HA 0.356 4.912 4.556 -0.000 0.000 0.263 27 H C -0.390 174.667 175.328 -0.453 0.000 0.964 27 H CA 0.004 55.839 56.048 -0.356 0.000 1.205 27 H CB 0.334 29.806 29.762 -0.484 0.000 1.454 27 H HN 0.505 nan 8.280 nan 0.000 0.503 28 H N -0.689 118.178 119.070 -0.340 0.000 2.797 28 H HA 0.316 4.872 4.556 -0.000 0.000 0.362 28 H C -0.194 174.972 175.328 -0.270 0.000 1.183 28 H CA -1.137 54.658 56.048 -0.422 0.000 1.197 28 H CB 1.003 30.329 29.762 -0.727 0.000 1.835 28 H HN -0.125 nan 8.280 nan 0.000 0.567 29 V N 2.011 121.931 119.914 0.011 0.000 2.843 29 V HA -0.052 4.068 4.120 -0.000 0.000 0.305 29 V C 0.571 176.728 176.094 0.105 0.000 1.065 29 V CA 0.190 62.523 62.300 0.054 0.000 1.116 29 V CB 0.225 32.079 31.823 0.052 0.000 0.968 29 V HN 0.868 nan 8.190 nan 0.000 0.487 30 N N 0.750 119.534 118.700 0.140 0.000 2.909 30 N HA -0.178 4.562 4.740 -0.000 0.000 0.242 30 N C 0.109 175.776 175.510 0.262 0.000 0.975 30 N CA 1.106 54.261 53.050 0.173 0.000 0.921 30 N CB -1.497 37.076 38.487 0.142 0.000 1.112 30 N HN 0.893 nan 8.380 nan 0.000 0.581 31 H N -0.571 118.538 119.070 0.065 0.000 2.525 31 H HA 0.461 5.017 4.556 -0.000 0.000 0.339 31 H C 0.038 175.380 175.328 0.024 0.000 1.109 31 H CA -0.120 55.956 56.048 0.047 0.000 1.352 31 H CB 1.620 31.407 29.762 0.043 0.000 1.461 31 H HN 0.272 nan 8.280 nan 0.000 0.533 32 C N 3.060 122.396 119.300 0.060 0.000 2.634 32 C HA 0.576 5.036 4.460 -0.000 0.000 0.313 32 C C -0.008 174.979 174.990 -0.005 0.000 1.198 32 C CA -0.099 58.934 59.018 0.025 0.000 1.605 32 C CB 1.544 29.287 27.740 0.005 0.000 2.196 32 C HN 0.846 nan 8.230 nan 0.000 0.486 33 T N 3.921 118.472 114.554 -0.004 0.000 2.896 33 T HA 0.609 4.959 4.350 -0.000 0.000 0.297 33 T C -1.522 173.158 174.700 -0.034 0.000 1.108 33 T CA -0.446 61.641 62.100 -0.023 0.000 1.004 33 T CB 1.055 69.912 68.868 -0.018 0.000 1.159 33 T HN 0.674 nan 8.240 nan 0.000 0.499 34 L N 3.399 124.586 121.223 -0.060 0.000 2.276 34 L HA 0.687 5.027 4.340 -0.000 0.000 0.286 34 L C -0.206 176.572 176.870 -0.154 0.000 1.024 34 L CA -1.033 53.758 54.840 -0.082 0.000 0.826 34 L CB 1.399 43.409 42.059 -0.082 0.000 1.211 34 L HN 0.320 nan 8.230 nan 0.000 0.422 35 V N 5.886 125.688 119.914 -0.187 0.000 2.417 35 V HA 0.580 4.700 4.120 -0.000 0.000 0.291 35 V C -2.302 173.536 176.094 -0.426 0.000 1.024 35 V CA -2.112 59.943 62.300 -0.408 0.000 0.861 35 V CB 2.287 33.887 31.823 -0.372 0.000 0.985 35 V HN 0.456 nan 8.190 nan 0.000 0.436 36 P HA 0.218 nan 4.420 nan 0.000 0.272 36 P C -0.951 176.190 177.300 -0.265 0.000 1.223 36 P CA -0.015 62.875 63.100 -0.349 0.000 0.784 36 P CB 0.377 31.922 31.700 -0.259 0.000 0.923 37 E N 1.226 121.321 120.200 -0.174 0.000 1.924 37 E HA 0.200 4.550 4.350 -0.000 0.000 0.261 37 E C -0.326 176.276 176.600 0.003 0.000 1.088 37 E CA -0.165 56.175 56.400 -0.101 0.000 0.909 37 E CB 0.029 29.613 29.700 -0.193 0.000 1.112 37 E HN 0.421 nan 8.360 nan 0.000 0.425 38 T N 0.063 114.677 114.554 0.100 0.000 2.910 38 T HA 0.139 4.489 4.350 -0.000 0.000 0.287 38 T C 0.658 175.411 174.700 0.088 0.000 1.050 38 T CA -0.877 61.286 62.100 0.105 0.000 1.011 38 T CB 1.392 70.359 68.868 0.164 0.000 1.195 38 T HN 0.106 nan 8.240 nan 0.000 0.540 39 D N 0.778 121.207 120.400 0.048 0.000 2.097 39 D HA -0.074 4.566 4.640 -0.000 0.000 0.195 39 D C 2.281 178.590 176.300 0.016 0.000 0.989 39 D CA 1.584 55.601 54.000 0.028 0.000 0.827 39 D CB -0.563 40.243 40.800 0.010 0.000 0.966 39 D HN 0.591 nan 8.370 nan 0.000 0.456 40 A N 0.170 122.980 122.820 -0.017 0.000 1.865 40 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 40 A C 2.208 179.746 177.584 -0.076 0.000 1.191 40 A CA 1.303 53.287 52.037 -0.088 0.000 0.623 40 A CB -1.332 17.556 19.000 -0.186 0.000 0.826 40 A HN 0.314 nan 8.150 nan 0.000 0.444 41 Y N -0.827 119.457 120.300 -0.027 0.000 2.333 41 Y HA -0.169 4.381 4.550 -0.000 0.000 0.290 41 Y C 2.717 178.591 175.900 -0.043 0.000 1.144 41 Y CA 1.524 59.602 58.100 -0.035 0.000 1.228 41 Y CB -0.079 38.362 38.460 -0.032 0.000 0.985 41 Y HN 0.254 nan 8.280 nan 0.000 0.542 42 R N -0.110 120.467 120.500 0.127 0.000 2.075 42 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 42 R C 2.504 178.813 176.300 0.015 0.000 1.126 42 R CA 1.163 57.301 56.100 0.064 0.000 0.963 42 R CB -0.662 29.677 30.300 0.064 0.000 0.858 42 R HN 0.416 nan 8.270 nan 0.000 0.435 43 G N 0.507 109.312 108.800 0.008 0.000 2.432 43 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.219 43 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.219 43 G C 1.408 176.294 174.900 -0.024 0.000 1.135 43 G CA 0.615 45.708 45.100 -0.012 0.000 0.767 43 G HN 0.218 nan 8.290 nan 0.000 0.550 44 M N 0.520 120.108 119.600 -0.019 0.000 2.099 44 M HA -0.041 4.439 4.480 -0.000 0.000 0.262 44 M C 2.853 179.119 176.300 -0.056 0.000 1.067 44 M CA 1.521 56.807 55.300 -0.024 0.000 1.124 44 M CB -0.396 32.208 32.600 0.006 0.000 1.353 44 M HN 0.222 nan 8.290 nan 0.000 0.410 45 V N -1.553 118.298 119.914 -0.105 0.000 2.626 45 V HA -0.076 4.044 4.120 -0.000 0.000 0.252 45 V C 2.298 178.232 176.094 -0.266 0.000 1.067 45 V CA 1.647 63.784 62.300 -0.273 0.000 1.081 45 V CB -1.534 29.968 31.823 -0.535 0.000 0.686 45 V HN 0.357 nan 8.190 nan 0.000 0.468 46 A N 0.488 123.218 122.820 -0.151 0.000 1.933 46 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 46 A C 2.404 179.970 177.584 -0.030 0.000 1.175 46 A CA 2.149 54.144 52.037 -0.069 0.000 0.628 46 A CB -0.600 18.384 19.000 -0.025 0.000 0.814 46 A HN 0.633 nan 8.150 nan 0.000 0.444 47 K N -0.489 119.895 120.400 -0.027 0.000 2.103 47 K HA -0.020 4.300 4.320 -0.000 0.000 0.204 47 K C 1.457 178.087 176.600 0.049 0.000 1.052 47 K CA 1.338 57.626 56.287 0.002 0.000 0.945 47 K CB -0.074 32.419 32.500 -0.011 0.000 0.722 47 K HN 0.246 nan 8.250 nan 0.000 0.443 48 V N 1.986 121.919 119.914 0.031 0.000 3.129 48 V HA -0.160 3.960 4.120 -0.000 0.000 0.259 48 V C 1.937 178.120 176.094 0.148 0.000 1.116 48 V CA 0.825 63.190 62.300 0.108 0.000 1.127 48 V CB -0.585 31.256 31.823 0.031 0.000 0.742 48 V HN 0.487 nan 8.190 nan 0.000 0.474 49 N N 1.704 120.439 118.700 0.058 0.000 2.225 49 N HA -0.319 4.421 4.740 -0.000 0.000 0.198 49 N C 1.279 176.833 175.510 0.074 0.000 0.959 49 N CA 2.583 55.694 53.050 0.103 0.000 0.915 49 N CB -0.162 38.378 38.487 0.089 0.000 1.072 49 N HN 0.528 nan 8.380 nan 0.000 0.620 50 D N -1.339 119.023 120.400 -0.064 0.000 2.347 50 D HA -0.058 4.582 4.640 -0.000 0.000 0.215 50 D C 0.542 176.487 176.300 -0.592 0.000 0.976 50 D CA 0.554 54.335 54.000 -0.366 0.000 0.884 50 D CB -0.149 40.300 40.800 -0.585 0.000 0.915 50 D HN 0.427 nan 8.370 nan 0.000 0.526 51 F N 0.093 120.056 119.950 0.023 0.000 2.683 51 F HA 0.241 4.768 4.527 -0.000 0.000 0.306 51 F C 0.423 176.241 175.800 0.029 0.000 1.102 51 F CA -0.362 57.648 58.000 0.017 0.000 1.244 51 F CB 0.908 39.915 39.000 0.011 0.000 1.029 51 F HN -0.305 nan 8.300 nan 0.000 0.545 52 V N -0.155 119.860 119.914 0.169 0.000 3.167 52 V HA 0.893 5.013 4.120 -0.000 0.000 0.310 52 V C -1.353 174.847 176.094 0.177 0.000 1.207 52 V CA -1.016 61.381 62.300 0.162 0.000 1.059 52 V CB 2.263 34.181 31.823 0.159 0.000 1.079 52 V HN -0.057 nan 8.190 nan 0.000 0.446 53 A N 2.627 125.539 122.820 0.154 0.000 2.385 53 A HA 0.875 5.195 4.320 -0.000 0.000 0.290 53 A C -1.113 176.506 177.584 0.059 0.000 1.094 53 A CA -0.375 51.693 52.037 0.052 0.000 0.729 53 A CB 0.790 19.714 19.000 -0.126 0.000 1.194 53 A HN 1.296 nan 8.150 nan 0.000 0.442 54 F N 0.768 120.642 119.950 -0.126 0.000 2.640 54 F HA 0.988 5.515 4.527 -0.000 0.000 0.324 54 F C 0.224 175.914 175.800 -0.183 0.000 1.077 54 F CA -0.508 57.401 58.000 -0.151 0.000 0.965 54 F CB 1.655 40.579 39.000 -0.126 0.000 1.351 54 F HN 1.238 nan 8.300 nan 0.000 0.487 55 G N 0.521 109.267 108.800 -0.090 0.000 2.358 55 G HA2 0.238 4.198 3.960 -0.000 0.000 0.303 55 G HA3 0.238 4.198 3.960 -0.000 0.000 0.303 55 G C -2.296 172.685 174.900 0.135 0.000 1.537 55 G CA -1.087 43.917 45.100 -0.161 0.000 0.928 55 G HN 1.065 nan 8.290 nan 0.000 0.656 56 E N 1.737 122.112 120.200 0.293 0.000 2.217 56 E HA 0.398 4.748 4.350 -0.000 0.000 0.279 56 E C -1.885 174.766 176.600 0.085 0.000 1.068 56 E CA -1.496 55.039 56.400 0.225 0.000 0.882 56 E CB 1.011 30.824 29.700 0.189 0.000 1.039 56 E HN 0.251 nan 8.360 nan 0.000 0.418 57 P HA 0.048 nan 4.420 nan 0.000 0.278 57 P C -0.737 176.573 177.300 0.016 0.000 1.258 57 P CA -0.570 62.543 63.100 0.021 0.000 0.811 57 P CB 1.304 33.009 31.700 0.008 0.000 1.063 58 S N 0.238 115.947 115.700 0.015 0.000 2.592 58 S HA 0.050 4.520 4.470 -0.000 0.000 0.271 58 S C 1.450 176.061 174.600 0.018 0.000 1.326 58 S CA -0.164 58.047 58.200 0.019 0.000 1.024 58 S CB 0.920 64.132 63.200 0.020 0.000 0.921 58 S HN 0.485 nan 8.310 nan 0.000 0.527 59 Q N 1.328 121.147 119.800 0.031 0.000 2.096 59 Q HA -0.237 4.103 4.340 -0.000 0.000 0.208 59 Q C 1.760 177.780 176.000 0.033 0.000 0.993 59 Q CA 2.560 58.389 55.803 0.043 0.000 0.862 59 Q CB -0.488 28.298 28.738 0.081 0.000 0.915 59 Q HN 0.909 nan 8.270 nan 0.000 0.416 60 E N -0.854 119.364 120.200 0.030 0.000 2.023 60 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 60 E C 2.087 178.695 176.600 0.013 0.000 1.003 60 E CA 1.830 58.243 56.400 0.022 0.000 0.809 60 E CB -0.294 29.418 29.700 0.019 0.000 0.755 60 E HN 0.449 nan 8.360 nan 0.000 0.449 61 T N 1.927 116.486 114.554 0.010 0.000 2.665 61 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 61 T C 1.852 176.551 174.700 -0.002 0.000 1.035 61 T CA 1.129 63.231 62.100 0.003 0.000 1.151 61 T CB -0.329 68.541 68.868 0.003 0.000 0.862 61 T HN 0.022 nan 8.240 nan 0.000 0.438 62 L N 1.402 122.624 121.223 -0.002 0.000 2.046 62 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 62 L C 2.265 179.129 176.870 -0.011 0.000 1.077 62 L CA 1.765 56.599 54.840 -0.011 0.000 0.747 62 L CB -0.776 41.273 42.059 -0.016 0.000 0.896 62 L HN 0.280 nan 8.230 nan 0.000 0.432 63 E N -1.334 118.866 120.200 0.001 0.000 2.110 63 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 63 E C 1.900 178.499 176.600 -0.002 0.000 0.988 63 E CA 1.678 58.080 56.400 0.005 0.000 0.804 63 E CB -0.140 29.570 29.700 0.018 0.000 0.745 63 E HN 0.559 nan 8.360 nan 0.000 0.458 64 T N 0.631 115.183 114.554 -0.003 0.000 2.674 64 T HA -0.129 4.221 4.350 -0.000 0.000 0.265 64 T C 2.105 176.795 174.700 -0.017 0.000 1.039 64 T CA 1.058 63.153 62.100 -0.008 0.000 1.150 64 T CB -0.294 68.570 68.868 -0.007 0.000 0.864 64 T HN -0.023 nan 8.240 nan 0.000 0.427 65 V N 1.500 121.403 119.914 -0.019 0.000 2.332 65 V HA -0.130 3.990 4.120 -0.000 0.000 0.248 65 V C 2.518 178.589 176.094 -0.038 0.000 1.055 65 V CA 1.484 63.768 62.300 -0.026 0.000 1.038 65 V CB -0.656 31.152 31.823 -0.023 0.000 0.651 65 V HN 0.421 nan 8.190 nan 0.000 0.450 66 L N -0.246 120.954 121.223 -0.038 0.000 2.017 66 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 66 L C 2.722 179.558 176.870 -0.056 0.000 1.073 66 L CA 1.653 56.462 54.840 -0.051 0.000 0.745 66 L CB -0.773 41.262 42.059 -0.041 0.000 0.894 66 L HN 0.378 nan 8.230 nan 0.000 0.432 67 A N -1.179 121.620 122.820 -0.035 0.000 1.902 67 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 67 A C 2.414 179.971 177.584 -0.045 0.000 1.181 67 A CA 2.516 54.535 52.037 -0.031 0.000 0.623 67 A CB -0.779 18.214 19.000 -0.011 0.000 0.818 67 A HN 0.398 nan 8.150 nan 0.000 0.443 68 T N -2.245 112.283 114.554 -0.043 0.000 2.939 68 T HA 0.014 4.364 4.350 -0.000 0.000 0.254 68 T C 1.819 176.486 174.700 -0.056 0.000 1.041 68 T CA 0.972 63.045 62.100 -0.045 0.000 1.142 68 T CB -0.101 68.745 68.868 -0.037 0.000 0.874 68 T HN 0.348 nan 8.240 nan 0.000 0.452 69 R N 0.580 121.043 120.500 -0.062 0.000 2.373 69 R HA 0.496 4.836 4.340 -0.000 0.000 0.221 69 R C 0.758 176.994 176.300 -0.106 0.000 0.893 69 R CA 0.025 56.081 56.100 -0.073 0.000 1.049 69 R CB -0.229 30.037 30.300 -0.056 0.000 1.119 69 R HN 0.369 nan 8.270 nan 0.000 0.535 70 A N 1.751 124.498 122.820 -0.122 0.000 2.407 70 A HA 0.297 4.617 4.320 -0.000 0.000 0.248 70 A C -0.160 177.290 177.584 -0.225 0.000 1.082 70 A CA 0.171 52.112 52.037 -0.160 0.000 0.785 70 A CB 0.468 19.373 19.000 -0.158 0.000 1.020 70 A HN 0.160 nan 8.150 nan 0.000 0.489 71 E N 1.405 121.461 120.200 -0.240 0.000 2.416 71 E HA 0.440 4.790 4.350 -0.000 0.000 0.273 71 E C -2.744 173.658 176.600 -0.328 0.000 0.935 71 E CA -1.940 54.289 56.400 -0.286 0.000 0.784 71 E CB 1.722 31.316 29.700 -0.177 0.000 1.301 71 E HN 0.412 nan 8.360 nan 0.000 0.454 72 P HA 0.016 nan 4.420 nan 0.000 0.282 72 P C 0.424 177.676 177.300 -0.079 0.000 1.286 72 P CA -0.443 62.516 63.100 -0.234 0.000 0.777 72 P CB 0.533 32.172 31.700 -0.101 0.000 1.184 73 L N -0.664 120.564 121.223 0.008 0.000 2.291 73 L HA 0.015 4.355 4.340 -0.000 0.000 0.214 73 L C 0.405 177.279 176.870 0.006 0.000 1.120 73 L CA 1.825 56.673 54.840 0.013 0.000 0.799 73 L CB -0.823 41.261 42.059 0.042 0.000 0.925 73 L HN 0.377 nan 8.230 nan 0.000 0.446 74 E N -1.969 118.237 120.200 0.009 0.000 2.335 74 E HA 0.541 4.891 4.350 -0.000 0.000 0.280 74 E C -0.401 176.204 176.600 0.008 0.000 0.918 74 E CA -0.148 56.257 56.400 0.009 0.000 0.765 74 E CB 1.679 31.392 29.700 0.021 0.000 1.218 74 E HN 0.033 nan 8.360 nan 0.000 0.425 75 G N 2.192 110.991 108.800 -0.002 0.000 2.555 75 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.686 75 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.686 75 G C -0.452 174.430 174.900 -0.029 0.000 1.275 75 G CA -0.326 44.773 45.100 -0.000 0.000 0.871 75 G HN 0.613 nan 8.290 nan 0.000 0.603 76 D N 0.573 120.961 120.400 -0.020 0.000 2.271 76 D HA 0.413 5.052 4.640 -0.000 0.000 0.206 76 D C 1.906 178.165 176.300 -0.069 0.000 0.967 76 D CA 0.942 54.919 54.000 -0.039 0.000 0.867 76 D CB 0.022 40.812 40.800 -0.016 0.000 0.960 76 D HN 1.302 nan 8.370 nan 0.000 0.509 77 A N 1.503 124.298 122.820 -0.041 0.000 2.552 77 A HA -0.143 4.177 4.320 -0.000 0.000 0.275 77 A C -0.222 177.237 177.584 -0.208 0.000 0.917 77 A CA 0.435 52.444 52.037 -0.047 0.000 1.021 77 A CB -0.113 18.930 19.000 0.073 0.000 0.774 77 A HN 0.055 nan 8.150 nan 0.000 0.426 78 D N 1.322 121.649 120.400 -0.122 0.000 2.424 78 D HA 0.339 4.979 4.640 -0.000 0.000 0.244 78 D C 0.022 176.152 176.300 -0.285 0.000 1.134 78 D CA 0.143 54.051 54.000 -0.153 0.000 0.881 78 D CB 0.984 41.761 40.800 -0.038 0.000 1.191 78 D HN 0.224 nan 8.370 nan 0.000 0.445 79 V N 3.948 123.661 119.914 -0.336 0.000 2.304 79 V HA 0.182 4.302 4.120 -0.000 0.000 0.262 79 V C -0.060 176.008 176.094 -0.043 0.000 1.061 79 V CA -0.470 61.621 62.300 -0.348 0.000 0.872 79 V CB 0.304 31.862 31.823 -0.442 0.000 1.077 79 V HN 0.513 nan 8.190 nan 0.000 0.480 80 D N 1.678 122.151 120.400 0.121 0.000 2.553 80 D HA 0.324 4.964 4.640 -0.000 0.000 0.249 80 D C 0.670 177.086 176.300 0.193 0.000 1.062 80 D CA -0.853 53.223 54.000 0.128 0.000 1.085 80 D CB 0.777 41.642 40.800 0.108 0.000 1.350 80 D HN 0.091 nan 8.370 nan 0.000 0.575 81 D N -0.272 120.210 120.400 0.136 0.000 2.133 81 D HA -0.222 4.418 4.640 -0.000 0.000 0.195 81 D C 1.423 177.811 176.300 0.147 0.000 0.997 81 D CA 1.347 55.426 54.000 0.132 0.000 0.840 81 D CB 0.049 40.901 40.800 0.088 0.000 0.947 81 D HN 0.699 nan 8.370 nan 0.000 0.452 82 E N -0.558 119.726 120.200 0.139 0.000 2.110 82 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 82 E C 2.047 178.734 176.600 0.144 0.000 0.988 82 E CA 0.778 57.245 56.400 0.112 0.000 0.804 82 E CB -0.110 29.648 29.700 0.097 0.000 0.745 82 E HN 0.343 nan 8.360 nan 0.000 0.458 83 W N 0.333 121.685 121.300 0.087 0.000 2.378 83 W HA -0.184 4.476 4.660 0.000 0.000 0.313 83 W C 2.103 178.735 176.519 0.187 0.000 1.197 83 W CA 1.486 58.932 57.345 0.169 0.000 1.304 83 W CB -0.329 29.213 29.460 0.137 0.000 1.148 83 W HN -0.113 nan 8.180 nan 0.000 0.494 84 V N 1.272 121.491 119.914 0.509 0.000 2.380 84 V HA -0.348 3.772 4.120 -0.000 0.000 0.251 84 V C 2.349 178.553 176.094 0.183 0.000 1.063 84 V CA 2.075 64.610 62.300 0.392 0.000 1.055 84 V CB -1.848 30.157 31.823 0.302 0.000 0.657 84 V HN 0.351 nan 8.190 nan 0.000 0.455 85 A N -0.295 122.585 122.820 0.101 0.000 1.898 85 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 85 A C 2.121 179.647 177.584 -0.097 0.000 1.181 85 A CA 1.622 53.669 52.037 0.016 0.000 0.620 85 A CB -0.367 18.640 19.000 0.011 0.000 0.819 85 A HN 0.626 nan 8.150 nan 0.000 0.442 86 E N -1.571 118.492 120.200 -0.228 0.000 2.489 86 E HA -0.010 4.340 4.350 -0.000 0.000 0.193 86 E C 0.850 177.026 176.600 -0.706 0.000 1.057 86 E CA 0.376 56.505 56.400 -0.451 0.000 0.866 86 E CB 0.051 29.423 29.700 -0.546 0.000 0.916 86 E HN 0.735 nan 8.360 nan 0.000 0.500 87 H N -1.128 117.717 119.070 -0.374 0.000 3.067 87 H HA 0.159 4.715 4.556 -0.000 0.000 0.241 87 H C 0.995 176.234 175.328 -0.147 0.000 0.961 87 H CA 0.450 56.256 56.048 -0.403 0.000 1.123 87 H CB 0.804 29.987 29.762 -0.965 0.000 1.448 87 H HN -0.018 nan 8.280 nan 0.000 0.457 88 T N 0.904 115.510 114.554 0.088 0.000 2.914 88 T HA 0.097 4.447 4.350 -0.000 0.000 0.313 88 T C 0.556 175.328 174.700 0.121 0.000 1.137 88 T CA -0.228 61.996 62.100 0.208 0.000 0.946 88 T CB 0.787 69.879 68.868 0.373 0.000 1.558 88 T HN 0.057 nan 8.240 nan 0.000 0.565 89 D N -0.800 119.686 120.400 0.144 0.000 2.469 89 D HA 0.248 4.888 4.640 -0.000 0.000 0.215 89 D C -0.584 175.373 176.300 -0.572 0.000 1.154 89 D CA 0.080 53.952 54.000 -0.214 0.000 0.832 89 D CB 0.183 40.803 40.800 -0.300 0.000 1.008 89 D HN 0.353 nan 8.370 nan 0.000 0.506 90 Y N 0.266 120.597 120.300 0.051 0.000 2.654 90 Y HA 0.306 4.856 4.550 -0.000 0.000 0.327 90 Y C 1.399 177.324 175.900 0.041 0.000 1.122 90 Y CA -0.943 57.190 58.100 0.056 0.000 1.227 90 Y CB 0.948 39.457 38.460 0.082 0.000 1.370 90 Y HN -0.330 nan 8.280 nan 0.000 0.528 91 D N -0.619 119.883 120.400 0.169 0.000 2.324 91 D HA 0.045 4.684 4.640 -0.000 0.000 0.212 91 D C -0.327 176.041 176.300 0.114 0.000 0.984 91 D CA 1.048 55.105 54.000 0.096 0.000 0.885 91 D CB 0.312 41.147 40.800 0.058 0.000 0.996 91 D HN 0.662 nan 8.370 nan 0.000 0.505 92 D N -1.199 119.293 120.400 0.153 0.000 2.713 92 D HA 0.093 4.733 4.640 -0.000 0.000 0.306 92 D C 1.059 177.440 176.300 0.135 0.000 1.299 92 D CA -0.650 53.428 54.000 0.130 0.000 0.823 92 D CB 0.631 41.485 40.800 0.089 0.000 1.353 92 D HN -0.174 nan 8.370 nan 0.000 0.447 93 I N 0.344 120.977 120.570 0.105 0.000 2.151 93 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 93 I C 2.266 178.419 176.117 0.060 0.000 1.080 93 I CA 1.703 63.048 61.300 0.075 0.000 1.339 93 I CB -0.380 37.653 38.000 0.054 0.000 1.039 93 I HN 0.313 nan 8.210 nan 0.000 0.409 94 S N 0.709 116.451 115.700 0.070 0.000 2.370 94 S HA -0.168 4.302 4.470 -0.000 0.000 0.226 94 S C 2.112 176.782 174.600 0.117 0.000 1.033 94 S CA 1.453 59.700 58.200 0.078 0.000 1.011 94 S CB -0.799 62.440 63.200 0.064 0.000 0.852 94 S HN 0.682 nan 8.310 nan 0.000 0.457 95 G N 1.482 110.366 108.800 0.141 0.000 2.418 95 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.217 95 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.217 95 G C 1.373 176.339 174.900 0.110 0.000 1.158 95 G CA 0.840 46.086 45.100 0.242 0.000 0.771 95 G HN 0.401 nan 8.290 nan 0.000 0.545 96 L N 1.474 122.637 121.223 -0.100 0.000 1.994 96 L HA 0.154 4.494 4.340 -0.000 0.000 0.208 96 L C 3.135 179.851 176.870 -0.257 0.000 1.071 96 L CA 2.231 56.798 54.840 -0.455 0.000 0.745 96 L CB -0.963 40.967 42.059 -0.214 0.000 0.892 96 L HN 0.243 nan 8.230 nan 0.000 0.431 97 A N -0.954 121.816 122.820 -0.084 0.000 1.917 97 A HA -0.320 4.000 4.320 -0.000 0.000 0.219 97 A C 2.316 179.884 177.584 -0.028 0.000 1.182 97 A CA 2.177 54.187 52.037 -0.044 0.000 0.633 97 A CB -1.298 17.707 19.000 0.008 0.000 0.819 97 A HN 0.582 nan 8.150 nan 0.000 0.448 98 F N 0.875 120.785 119.950 -0.066 0.000 2.102 98 F HA -0.037 4.490 4.527 -0.000 0.000 0.298 98 F C 2.510 178.287 175.800 -0.038 0.000 1.105 98 F CA 1.310 59.293 58.000 -0.029 0.000 1.239 98 F CB -0.499 38.510 39.000 0.015 0.000 0.991 98 F HN 0.243 nan 8.300 nan 0.000 0.474 99 A N 0.746 123.509 122.820 -0.095 0.000 1.933 99 A HA -0.129 4.190 4.320 -0.000 0.000 0.218 99 A C 2.301 179.750 177.584 -0.224 0.000 1.175 99 A CA 1.811 53.765 52.037 -0.139 0.000 0.628 99 A CB -1.173 17.769 19.000 -0.097 0.000 0.814 99 A HN 0.523 nan 8.150 nan 0.000 0.444 100 L N -0.850 120.237 121.223 -0.227 0.000 1.976 100 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 100 L C 2.620 179.370 176.870 -0.200 0.000 1.071 100 L CA 1.361 56.091 54.840 -0.183 0.000 0.746 100 L CB -0.668 41.300 42.059 -0.153 0.000 0.890 100 L HN 0.362 nan 8.230 nan 0.000 0.432 101 L N -0.235 120.849 121.223 -0.233 0.000 2.042 101 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 101 L C 2.634 179.334 176.870 -0.283 0.000 1.076 101 L CA 1.699 56.399 54.840 -0.234 0.000 0.749 101 L CB -0.583 41.343 42.059 -0.221 0.000 0.893 101 L HN 0.387 nan 8.230 nan 0.000 0.432 102 S N -1.307 114.135 115.700 -0.429 0.000 2.607 102 S HA -0.051 4.419 4.470 -0.000 0.000 0.224 102 S C 0.540 175.017 174.600 -0.205 0.000 0.969 102 S CA 0.040 58.017 58.200 -0.372 0.000 0.927 102 S CB -0.288 62.557 63.200 -0.592 0.000 0.772 102 S HN 0.478 nan 8.310 nan 0.000 0.533 103 E N -0.042 120.049 120.200 -0.181 0.000 2.320 103 E HA -0.213 4.137 4.350 -0.000 0.000 0.234 103 E C 0.307 176.871 176.600 -0.061 0.000 1.183 103 E CA 0.594 56.926 56.400 -0.114 0.000 0.713 103 E CB -1.238 28.401 29.700 -0.102 0.000 1.226 103 E HN 0.507 nan 8.360 nan 0.000 0.382 104 E N -0.313 119.860 120.200 -0.045 0.000 2.364 104 E HA 0.129 4.479 4.350 -0.000 0.000 0.196 104 E C 0.422 177.054 176.600 0.053 0.000 0.990 104 E CA 1.096 57.510 56.400 0.023 0.000 0.886 104 E CB 0.877 30.622 29.700 0.074 0.000 0.866 104 E HN 0.239 nan 8.360 nan 0.000 0.493 105 T N -1.823 112.747 114.554 0.026 0.000 2.671 105 T HA 0.524 4.874 4.350 -0.000 0.000 0.300 105 T C -1.376 173.322 174.700 -0.004 0.000 1.238 105 T CA -0.157 61.969 62.100 0.044 0.000 1.020 105 T CB 0.964 69.901 68.868 0.114 0.000 1.503 105 T HN 0.075 nan 8.240 nan 0.000 0.497 106 T N 0.081 114.643 114.554 0.013 0.000 2.901 106 T HA 0.581 4.931 4.350 -0.000 0.000 0.293 106 T C 1.371 176.074 174.700 0.005 0.000 1.084 106 T CA -0.884 61.212 62.100 -0.006 0.000 1.008 106 T CB 1.088 69.962 68.868 0.010 0.000 1.170 106 T HN 0.438 nan 8.240 nan 0.000 0.509 107 L N 0.185 121.402 121.223 -0.011 0.000 2.083 107 L HA -0.018 4.322 4.340 -0.000 0.000 0.209 107 L C 3.102 179.991 176.870 0.031 0.000 1.083 107 L CA 1.409 56.249 54.840 0.000 0.000 0.752 107 L CB -0.425 41.620 42.059 -0.024 0.000 0.899 107 L HN 0.758 nan 8.230 nan 0.000 0.433 108 R N 0.352 120.870 120.500 0.031 0.000 2.075 108 R HA -0.185 4.155 4.340 -0.000 0.000 0.232 108 R C 2.125 178.462 176.300 0.062 0.000 1.126 108 R CA 1.465 57.592 56.100 0.044 0.000 0.963 108 R CB -0.112 30.212 30.300 0.040 0.000 0.858 108 R HN 0.342 nan 8.270 nan 0.000 0.435 109 E N -0.272 119.966 120.200 0.063 0.000 2.160 109 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 109 E C 1.326 177.988 176.600 0.104 0.000 0.991 109 E CA 0.937 57.383 56.400 0.077 0.000 0.810 109 E CB 0.226 29.971 29.700 0.076 0.000 0.742 109 E HN 0.375 nan 8.360 nan 0.000 0.466 110 Q N -1.016 118.856 119.800 0.122 0.000 2.320 110 Q HA 0.106 4.446 4.340 -0.000 0.000 0.201 110 Q C 0.822 176.943 176.000 0.202 0.000 0.910 110 Q CA 0.628 56.535 55.803 0.174 0.000 0.946 110 Q CB 1.275 30.133 28.738 0.200 0.000 1.062 110 Q HN 0.366 nan 8.270 nan 0.000 0.503 111 G N 0.964 109.857 108.800 0.155 0.000 2.149 111 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.235 111 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.235 111 G C -0.216 174.792 174.900 0.182 0.000 1.018 111 G CA -0.033 45.169 45.100 0.169 0.000 0.728 111 G HN 0.273 nan 8.290 nan 0.000 0.508 112 L N 0.375 121.661 121.223 0.104 0.000 2.334 112 L HA 0.671 5.011 4.340 -0.000 0.000 0.273 112 L C 1.069 177.931 176.870 -0.014 0.000 1.013 112 L CA -0.882 53.962 54.840 0.007 0.000 0.816 112 L CB 1.931 43.978 42.059 -0.021 0.000 1.278 112 L HN 0.214 nan 8.230 nan 0.000 0.431 113 S N 1.999 117.668 115.700 -0.052 0.000 2.549 113 S HA 0.123 4.593 4.470 -0.000 0.000 0.286 113 S C -1.669 172.911 174.600 -0.034 0.000 1.314 113 S CA -0.870 57.308 58.200 -0.037 0.000 1.062 113 S CB 0.755 63.920 63.200 -0.058 0.000 0.865 113 S HN 0.383 nan 8.310 nan 0.000 0.498 114 P HA 0.069 nan 4.420 nan 0.000 0.234 114 P C -0.286 177.000 177.300 -0.023 0.000 1.167 114 P CA 0.735 63.830 63.100 -0.008 0.000 0.763 114 P CB 0.041 31.752 31.700 0.018 0.000 0.835 115 T N 0.355 114.886 114.554 -0.038 0.000 2.829 115 T HA 0.472 4.822 4.350 -0.000 0.000 0.280 115 T C -0.256 174.367 174.700 -0.129 0.000 0.999 115 T CA -0.551 61.507 62.100 -0.070 0.000 0.983 115 T CB 1.237 70.071 68.868 -0.057 0.000 0.968 115 T HN -0.180 nan 8.240 nan 0.000 0.446 116 L N 3.591 124.735 121.223 -0.131 0.000 2.264 116 L HA 0.441 4.781 4.340 -0.000 0.000 0.287 116 L C 0.638 177.388 176.870 -0.199 0.000 1.039 116 L CA -0.679 54.081 54.840 -0.134 0.000 0.829 116 L CB 0.578 42.588 42.059 -0.082 0.000 1.211 116 L HN 0.427 nan 8.230 nan 0.000 0.427 117 R N 4.648 124.985 120.500 -0.271 0.000 2.612 117 R HA 0.319 4.659 4.340 -0.000 0.000 0.273 117 R C -0.356 175.891 176.300 -0.089 0.000 1.376 117 R CA -0.255 55.636 56.100 -0.348 0.000 1.171 117 R CB -0.072 30.029 30.300 -0.333 0.000 1.151 117 R HN 0.540 nan 8.270 nan 0.000 0.560 118 L N 1.091 122.305 121.223 -0.015 0.000 2.476 118 L HA 0.213 4.553 4.340 -0.000 0.000 0.255 118 L C 0.759 177.699 176.870 0.116 0.000 1.218 118 L CA -0.472 54.401 54.840 0.056 0.000 0.819 118 L CB 0.129 42.224 42.059 0.060 0.000 1.119 118 L HN 0.491 nan 8.230 nan 0.000 0.485 119 H N 0.328 119.410 119.070 0.020 0.000 2.483 119 H HA 0.335 4.891 4.556 -0.000 0.000 0.338 119 H C -2.415 172.928 175.328 0.025 0.000 1.152 119 H CA -1.763 54.298 56.048 0.021 0.000 1.264 119 H CB 1.726 31.492 29.762 0.007 0.000 1.510 119 H HN 0.265 nan 8.280 nan 0.000 0.530 120 P HA -0.002 nan 4.420 nan 0.000 0.267 120 P C -2.583 174.798 177.300 0.136 0.000 1.200 120 P CA -0.796 62.282 63.100 -0.036 0.000 0.772 120 P CB 0.111 31.708 31.700 -0.172 0.000 0.855 121 P HA 0.028 nan 4.420 nan 0.000 0.265 121 P C -0.488 176.846 177.300 0.057 0.000 1.222 121 P CA 0.351 63.496 63.100 0.074 0.000 0.767 121 P CB 0.434 32.170 31.700 0.060 0.000 0.801 122 R N 2.731 123.275 120.500 0.074 0.000 2.449 122 R HA 0.335 4.675 4.340 -0.000 0.000 0.296 122 R C 1.539 177.854 176.300 0.025 0.000 1.047 122 R CA 0.700 56.829 56.100 0.049 0.000 1.018 122 R CB -0.404 29.911 30.300 0.026 0.000 0.962 122 R HN 0.806 nan 8.270 nan 0.000 0.428 123 G N 1.507 110.315 108.800 0.014 0.000 2.176 123 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.253 123 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.253 123 G C 0.549 175.448 174.900 -0.002 0.000 0.979 123 G CA -0.113 44.992 45.100 0.008 0.000 0.641 123 G HN 1.218 nan 8.290 nan 0.000 0.530 124 G N -0.444 108.342 108.800 -0.024 0.000 2.819 124 G HA2 0.197 4.157 3.960 -0.000 0.000 0.682 124 G HA3 0.197 4.157 3.960 -0.000 0.000 0.682 124 G C 0.042 174.933 174.900 -0.016 0.000 1.481 124 G CA 0.509 45.556 45.100 -0.088 0.000 0.904 124 G HN 2.086 nan 8.290 nan 0.000 0.563 125 H N -0.858 118.234 119.070 0.037 0.000 2.523 125 H HA 0.587 5.143 4.556 -0.000 0.000 0.317 125 H C -0.059 175.294 175.328 0.041 0.000 1.511 125 H CA -0.136 55.938 56.048 0.043 0.000 1.499 125 H CB 1.187 30.979 29.762 0.050 0.000 1.742 125 H HN 0.333 nan 8.280 nan 0.000 0.750 126 D N -0.421 120.136 120.400 0.263 0.000 2.325 126 D HA 0.208 4.848 4.640 -0.000 0.000 0.234 126 D C 0.604 176.977 176.300 0.123 0.000 1.122 126 D CA 0.947 55.034 54.000 0.146 0.000 0.850 126 D CB -0.032 40.811 40.800 0.072 0.000 0.921 126 D HN 0.835 nan 8.370 nan 0.000 0.513 127 G N 0.160 109.069 108.800 0.180 0.000 2.784 127 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.686 127 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.686 127 G C 0.197 175.005 174.900 -0.152 0.000 1.156 127 G CA -0.396 44.745 45.100 0.070 0.000 0.757 127 G HN 0.267 nan 8.290 nan 0.000 0.642 128 V N -1.708 118.132 119.914 -0.124 0.000 3.039 128 V HA 0.531 4.651 4.120 -0.000 0.000 0.369 128 V C 1.134 177.140 176.094 -0.147 0.000 1.344 128 V CA 0.652 62.858 62.300 -0.157 0.000 1.270 128 V CB 0.009 31.773 31.823 -0.099 0.000 1.284 128 V HN 0.677 nan 8.190 nan 0.000 0.518 129 K N -0.442 119.841 120.400 -0.196 0.000 2.440 129 K HA 0.372 4.691 4.320 -0.000 0.000 0.207 129 K C -0.260 175.943 176.600 -0.661 0.000 1.112 129 K CA -0.156 55.898 56.287 -0.387 0.000 1.036 129 K CB 0.612 32.862 32.500 -0.415 0.000 0.935 129 K HN 0.567 nan 8.250 nan 0.000 0.564 130 H N -0.122 118.904 119.070 -0.074 0.000 2.961 130 H HA 0.279 4.835 4.556 -0.000 0.000 0.371 130 H C -2.721 172.551 175.328 -0.092 0.000 1.190 130 H CA -1.974 54.029 56.048 -0.075 0.000 1.138 130 H CB 2.031 31.758 29.762 -0.059 0.000 1.816 130 H HN -0.135 nan 8.280 nan 0.000 0.551 131 P HA 0.067 nan 4.420 nan 0.000 0.279 131 P C 0.897 178.145 177.300 -0.087 0.000 1.282 131 P CA -0.408 62.666 63.100 -0.045 0.000 0.788 131 P CB 1.521 33.193 31.700 -0.046 0.000 1.139 132 V N 0.609 120.413 119.914 -0.183 0.000 2.295 132 V HA -0.218 3.902 4.120 -0.000 0.000 0.246 132 V C 2.450 178.447 176.094 -0.162 0.000 1.049 132 V CA 2.031 64.180 62.300 -0.250 0.000 1.024 132 V CB -1.359 30.195 31.823 -0.448 0.000 0.648 132 V HN 0.567 nan 8.190 nan 0.000 0.447 133 K N -0.016 120.304 120.400 -0.134 0.000 2.360 133 K HA -0.167 4.153 4.320 -0.000 0.000 0.201 133 K C 1.536 178.085 176.600 -0.086 0.000 1.046 133 K CA 1.262 57.489 56.287 -0.099 0.000 0.940 133 K CB -0.118 32.334 32.500 -0.080 0.000 0.748 133 K HN 0.574 nan 8.250 nan 0.000 0.465 134 E N -0.646 119.504 120.200 -0.085 0.000 2.465 134 E HA 0.071 4.421 4.350 -0.000 0.000 0.195 134 E C 0.524 177.052 176.600 -0.120 0.000 1.028 134 E CA 0.076 56.411 56.400 -0.108 0.000 0.899 134 E CB 0.854 30.485 29.700 -0.115 0.000 1.032 134 E HN 0.441 nan 8.360 nan 0.000 0.468 135 G N 1.011 109.759 108.800 -0.087 0.000 2.176 135 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.253 135 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.253 135 G C 0.582 175.465 174.900 -0.028 0.000 0.979 135 G CA -0.137 44.923 45.100 -0.066 0.000 0.641 135 G HN 0.481 nan 8.290 nan 0.000 0.530 136 G N -1.204 107.590 108.800 -0.010 0.000 2.525 136 G HA2 0.500 4.460 3.960 -0.000 0.000 0.287 136 G HA3 0.500 4.460 3.960 -0.000 0.000 0.287 136 G C 0.484 175.363 174.900 -0.037 0.000 1.350 136 G CA 0.674 45.790 45.100 0.027 0.000 1.039 136 G HN 0.449 nan 8.290 nan 0.000 0.513 137 Q N -1.628 118.143 119.800 -0.050 0.000 2.189 137 Q HA 0.320 4.660 4.340 -0.000 0.000 0.223 137 Q C 0.416 176.448 176.000 0.053 0.000 0.828 137 Q CA -0.081 55.715 55.803 -0.012 0.000 0.967 137 Q CB 0.042 28.722 28.738 -0.097 0.000 1.139 137 Q HN 0.429 nan 8.270 nan 0.000 0.497 138 L N -0.212 120.999 121.223 -0.020 0.000 2.399 138 L HA 0.687 5.027 4.340 -0.000 0.000 0.266 138 L C 0.925 177.809 176.870 0.023 0.000 1.114 138 L CA -0.001 54.845 54.840 0.010 0.000 0.804 138 L CB 0.886 42.904 42.059 -0.068 0.000 1.146 138 L HN 0.310 nan 8.230 nan 0.000 0.451 139 G N 1.333 110.196 108.800 0.104 0.000 2.615 139 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 139 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 139 G C -0.561 174.206 174.900 -0.220 0.000 1.339 139 G CA -0.439 44.712 45.100 0.086 0.000 0.884 139 G HN 0.730 nan 8.290 nan 0.000 0.559 140 K N 0.430 120.445 120.400 -0.641 0.000 2.382 140 K HA 0.377 4.697 4.320 -0.000 0.000 0.275 140 K C 0.241 176.536 176.600 -0.507 0.000 1.009 140 K CA 0.029 55.621 56.287 -1.160 0.000 0.970 140 K CB 0.049 32.083 32.500 -0.776 0.000 0.934 140 K HN 0.607 nan 8.250 nan 0.000 0.479 141 H N 1.145 119.861 119.070 -0.590 0.000 2.834 141 H HA 0.125 4.681 4.556 -0.000 0.000 0.369 141 H C -0.879 174.322 175.328 -0.213 0.000 1.174 141 H CA -1.045 54.819 56.048 -0.306 0.000 1.165 141 H CB 1.783 31.408 29.762 -0.228 0.000 1.820 141 H HN 0.643 nan 8.280 nan 0.000 0.558 142 D N -0.044 120.348 120.400 -0.014 0.000 2.344 142 D HA 0.037 4.677 4.640 -0.000 0.000 0.244 142 D C 0.852 177.161 176.300 0.015 0.000 1.134 142 D CA 0.092 54.083 54.000 -0.016 0.000 0.930 142 D CB 1.437 42.224 40.800 -0.021 0.000 1.175 142 D HN 0.425 nan 8.370 nan 0.000 0.437 143 T N 1.041 115.604 114.554 0.015 0.000 2.833 143 T HA -0.167 4.183 4.350 -0.000 0.000 0.269 143 T C 1.544 176.256 174.700 0.020 0.000 1.054 143 T CA 1.096 63.210 62.100 0.024 0.000 1.135 143 T CB 0.006 68.891 68.868 0.027 0.000 0.869 143 T HN 0.484 nan 8.240 nan 0.000 0.466 144 E N 0.350 120.560 120.200 0.017 0.000 2.107 144 E HA -0.061 4.288 4.350 -0.000 0.000 0.191 144 E C 2.479 179.095 176.600 0.027 0.000 0.982 144 E CA 0.895 57.305 56.400 0.017 0.000 0.809 144 E CB -0.313 29.394 29.700 0.011 0.000 0.756 144 E HN 0.516 nan 8.360 nan 0.000 0.459 145 G N 1.697 110.521 108.800 0.039 0.000 2.408 145 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 145 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 145 G C 1.578 176.547 174.900 0.115 0.000 1.150 145 G CA 0.238 45.388 45.100 0.083 0.000 0.776 145 G HN 0.229 nan 8.290 nan 0.000 0.542 146 I N 1.410 122.015 120.570 0.060 0.000 2.315 146 I HA -0.060 4.110 4.170 -0.000 0.000 0.248 146 I C 1.985 178.084 176.117 -0.030 0.000 1.117 146 I CA 1.132 62.400 61.300 -0.053 0.000 1.404 146 I CB -0.483 37.472 38.000 -0.075 0.000 1.071 146 I HN 0.088 nan 8.210 nan 0.000 0.419 147 D N 0.873 121.273 120.400 -0.000 0.000 2.117 147 D HA -0.185 4.455 4.640 -0.000 0.000 0.197 147 D C 1.714 178.019 176.300 0.008 0.000 0.987 147 D CA 1.190 55.191 54.000 0.003 0.000 0.829 147 D CB -0.270 40.535 40.800 0.009 0.000 0.961 147 D HN 0.351 nan 8.370 nan 0.000 0.460 148 D N 0.278 120.690 120.400 0.019 0.000 2.149 148 D HA -0.139 4.501 4.640 -0.000 0.000 0.198 148 D C 2.184 178.501 176.300 0.028 0.000 0.990 148 D CA 0.405 54.420 54.000 0.026 0.000 0.839 148 D CB -0.143 40.679 40.800 0.037 0.000 0.948 148 D HN 0.168 nan 8.370 nan 0.000 0.460 149 L N 0.681 121.917 121.223 0.022 0.000 2.007 149 L HA -0.053 4.287 4.340 -0.000 0.000 0.205 149 L C 2.347 179.225 176.870 0.013 0.000 1.073 149 L CA 1.252 56.103 54.840 0.019 0.000 0.744 149 L CB -0.676 41.366 42.059 -0.029 0.000 0.898 149 L HN -0.049 nan 8.230 nan 0.000 0.435 150 L N -0.600 120.618 121.223 -0.007 0.000 2.042 150 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 150 L C 2.476 179.350 176.870 0.005 0.000 1.076 150 L CA 1.624 56.463 54.840 -0.002 0.000 0.749 150 L CB -0.656 41.396 42.059 -0.012 0.000 0.893 150 L HN 0.367 nan 8.230 nan 0.000 0.432 151 E N -0.054 120.148 120.200 0.004 0.000 2.150 151 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 151 E C 2.265 178.868 176.600 0.004 0.000 0.985 151 E CA 0.970 57.371 56.400 0.002 0.000 0.814 151 E CB -0.120 29.581 29.700 0.002 0.000 0.752 151 E HN 0.502 nan 8.360 nan 0.000 0.466 152 A N 0.616 123.446 122.820 0.017 0.000 2.014 152 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 152 A C 1.808 179.417 177.584 0.042 0.000 1.163 152 A CA 0.867 52.919 52.037 0.026 0.000 0.652 152 A CB -0.082 18.942 19.000 0.040 0.000 0.808 152 A HN 0.131 nan 8.150 nan 0.000 0.449 153 M N 0.559 120.189 119.600 0.050 0.000 2.655 153 M HA 0.139 4.619 4.480 -0.000 0.000 0.311 153 M C 0.744 177.078 176.300 0.058 0.000 1.229 153 M CA -0.284 55.068 55.300 0.086 0.000 0.972 153 M CB -0.050 32.602 32.600 0.086 0.000 1.366 153 M HN 0.471 nan 8.290 nan 0.000 0.500 154 R N 0.000 120.504 120.500 0.007 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 154 R CB 0.000 30.279 30.300 -0.034 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535