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 3gsl_1_B DATA FIRST_RESID 61 DATA SEQUENCE MEYEEITLER GNSGLGFSIA GGTDNPHIGD DPSIFITKII PGGAAAQDGR DATA SEQUENCE LRVNDSILFV NEVDVREVTH SAAVEALKEA GSIVRLYVMR RKPPAEKVME DATA SEQUENCE IKLIKGPKGL GFSIAGGVGN QHIPGDNSIY VTKIIEGGAA HKDGRLQIGD DATA SEQUENCE KILAVNSVGL EDVMHEDAVA ALKNTYDVVY LKVAKPSNAE TMA 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 61 M HA 0.000 nan 4.480 nan 0.000 0.227 61 M C 0.000 176.143 176.300 -0.262 0.000 1.140 61 M CA 0.000 55.201 55.300 -0.165 0.000 0.988 61 M CB 0.000 32.547 32.600 -0.089 0.000 1.302 62 E N 0.273 120.239 120.200 -0.390 0.000 2.199 62 E HA 0.595 4.945 4.350 -0.001 0.000 0.269 62 E C -1.803 174.475 176.600 -0.537 0.000 0.899 62 E CA -0.318 55.893 56.400 -0.316 0.000 0.772 62 E CB 1.983 31.588 29.700 -0.158 0.000 1.155 62 E HN 0.152 nan 8.360 nan 0.000 0.408 63 Y N 1.483 121.735 120.300 -0.080 0.000 2.462 63 Y HA 0.440 4.989 4.550 -0.001 0.000 0.346 63 Y C -0.212 175.539 175.900 -0.249 0.000 0.976 63 Y CA -0.830 57.150 58.100 -0.200 0.000 1.044 63 Y CB 2.146 40.513 38.460 -0.155 0.000 1.230 63 Y HN 0.468 nan 8.280 nan 0.000 0.455 64 E N 1.628 121.676 120.200 -0.253 0.000 2.335 64 E HA 0.210 4.559 4.350 -0.001 0.000 0.280 64 E C -1.794 174.647 176.600 -0.263 0.000 0.918 64 E CA -0.735 55.552 56.400 -0.189 0.000 0.765 64 E CB 1.798 31.435 29.700 -0.106 0.000 1.218 64 E HN 0.765 nan 8.360 nan 0.000 0.425 65 E N 4.887 125.046 120.200 -0.070 0.000 2.115 65 E HA 0.313 4.662 4.350 -0.001 0.000 0.282 65 E C -0.859 175.761 176.600 0.035 0.000 0.987 65 E CA -0.410 56.030 56.400 0.066 0.000 0.797 65 E CB 0.720 30.553 29.700 0.222 0.000 1.086 65 E HN 0.399 nan 8.360 nan 0.000 0.397 66 I N 4.043 124.627 120.570 0.023 0.000 2.355 66 I HA 0.197 4.366 4.170 -0.001 0.000 0.288 66 I C -0.302 175.838 176.117 0.037 0.000 0.999 66 I CA -0.566 60.741 61.300 0.012 0.000 1.163 66 I CB 1.960 39.944 38.000 -0.027 0.000 1.316 66 I HN 0.368 nan 8.210 nan 0.000 0.454 67 T N 7.479 122.057 114.554 0.040 0.000 2.749 67 T HA 0.597 4.947 4.350 -0.001 0.000 0.287 67 T C -0.160 174.569 174.700 0.048 0.000 0.970 67 T CA -0.406 61.722 62.100 0.048 0.000 0.980 67 T CB 0.748 69.641 68.868 0.042 0.000 0.924 67 T HN 0.276 nan 8.240 nan 0.000 0.456 68 L N 2.603 123.864 121.223 0.064 0.000 2.346 68 L HA 0.551 4.890 4.340 -0.001 0.000 0.274 68 L C 0.287 177.193 176.870 0.061 0.000 1.007 68 L CA -0.962 53.921 54.840 0.072 0.000 0.818 68 L CB 2.157 44.285 42.059 0.114 0.000 1.284 68 L HN 0.577 nan 8.230 nan 0.000 0.424 69 E N 3.115 123.345 120.200 0.049 0.000 2.146 69 E HA 0.206 4.555 4.350 -0.001 0.000 0.282 69 E C -0.398 176.224 176.600 0.036 0.000 0.989 69 E CA -0.762 55.660 56.400 0.038 0.000 0.799 69 E CB 1.208 30.925 29.700 0.028 0.000 1.088 69 E HN 0.389 nan 8.360 nan 0.000 0.397 70 R N 2.933 123.450 120.500 0.029 0.000 2.570 70 R HA 0.160 4.499 4.340 -0.001 0.000 0.277 70 R C 0.031 176.337 176.300 0.010 0.000 1.039 70 R CA 0.465 56.575 56.100 0.016 0.000 1.065 70 R CB 0.534 30.837 30.300 0.006 0.000 0.964 70 R HN 0.625 nan 8.270 nan 0.000 0.428 71 G N 1.637 110.440 108.800 0.004 0.000 2.971 71 G HA2 0.048 4.008 3.960 -0.001 0.000 0.235 71 G HA3 0.048 4.008 3.960 -0.001 0.000 0.235 71 G C 0.069 174.966 174.900 -0.005 0.000 1.351 71 G CA -0.588 44.514 45.100 0.003 0.000 1.039 71 G HN 0.636 nan 8.290 nan 0.000 0.563 72 N N 0.030 118.728 118.700 -0.003 0.000 2.309 72 N HA -0.083 4.656 4.740 -0.001 0.000 0.182 72 N C 1.710 177.213 175.510 -0.013 0.000 1.018 72 N CA 1.349 54.395 53.050 -0.006 0.000 0.876 72 N CB 0.082 38.567 38.487 -0.003 0.000 0.972 72 N HN 0.396 nan 8.380 nan 0.000 0.434 73 S N -0.768 114.923 115.700 -0.015 0.000 2.484 73 S HA 0.581 5.050 4.470 -0.001 0.000 0.242 73 S C 0.842 175.416 174.600 -0.044 0.000 1.158 73 S CA -0.119 58.067 58.200 -0.024 0.000 1.162 73 S CB 0.149 63.340 63.200 -0.016 0.000 0.850 73 S HN 0.449 nan 8.310 nan 0.000 0.477 74 G N 1.961 110.732 108.800 -0.048 0.000 2.598 74 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.244 74 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.244 74 G C 0.340 175.195 174.900 -0.074 0.000 1.302 74 G CA -0.051 45.002 45.100 -0.079 0.000 0.903 74 G HN 0.574 nan 8.290 nan 0.000 0.575 75 L N 1.487 122.625 121.223 -0.142 0.000 2.313 75 L HA 0.349 4.689 4.340 -0.001 0.000 0.214 75 L C 2.245 179.121 176.870 0.010 0.000 1.119 75 L CA 1.167 55.968 54.840 -0.066 0.000 0.809 75 L CB -0.521 41.475 42.059 -0.106 0.000 0.933 75 L HN 2.225 nan 8.230 nan 0.000 0.449 76 G N 0.733 109.475 108.800 -0.097 0.000 2.203 76 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.231 76 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.231 76 G C -0.194 174.789 174.900 0.137 0.000 1.058 76 G CA 0.109 45.220 45.100 0.018 0.000 0.781 76 G HN 0.345 nan 8.290 nan 0.000 0.496 77 F N -1.847 118.108 119.950 0.008 0.000 2.713 77 F HA 0.857 5.384 4.527 -0.001 0.000 0.311 77 F C -0.405 175.400 175.800 0.009 0.000 1.141 77 F CA -1.269 56.736 58.000 0.008 0.000 0.939 77 F CB 0.808 39.812 39.000 0.007 0.000 1.325 77 F HN 0.163 nan 8.300 nan 0.000 0.453 78 S N 1.808 117.677 115.700 0.282 0.000 2.532 78 S HA 0.855 5.324 4.470 -0.001 0.000 0.301 78 S C -0.647 174.101 174.600 0.247 0.000 1.083 78 S CA -0.709 57.592 58.200 0.168 0.000 1.025 78 S CB 1.655 64.912 63.200 0.096 0.000 1.056 78 S HN 0.818 nan 8.310 nan 0.000 0.494 79 I N -0.719 119.963 120.570 0.187 0.000 2.740 79 I HA 1.017 5.187 4.170 -0.001 0.000 0.303 79 I C -0.597 175.628 176.117 0.180 0.000 1.044 79 I CA -1.219 60.178 61.300 0.162 0.000 1.064 79 I CB 1.912 39.994 38.000 0.137 0.000 1.249 79 I HN 0.655 nan 8.210 nan 0.000 0.433 80 A N 2.878 125.754 122.820 0.095 0.000 2.498 80 A HA 1.024 5.343 4.320 -0.001 0.000 0.298 80 A C -0.077 177.632 177.584 0.207 0.000 1.075 80 A CA -0.162 51.946 52.037 0.118 0.000 0.714 80 A CB 1.230 20.100 19.000 -0.218 0.000 1.299 80 A HN 2.016 nan 8.150 nan 0.000 0.407 81 G N -0.823 108.177 108.800 0.333 0.000 2.362 81 G HA2 0.643 4.603 3.960 -0.001 0.000 0.517 81 G HA3 0.643 4.603 3.960 -0.001 0.000 0.517 81 G C 0.588 175.667 174.900 0.298 0.000 1.256 81 G CA 0.543 45.839 45.100 0.327 0.000 1.027 81 G HN 3.069 nan 8.290 nan 0.000 0.491 82 G N -3.042 105.861 108.800 0.171 0.000 2.428 82 G HA2 0.524 4.483 3.960 -0.001 0.000 0.681 82 G HA3 0.524 4.483 3.960 -0.001 0.000 0.681 82 G C 0.923 175.877 174.900 0.091 0.000 1.340 82 G CA 0.841 46.009 45.100 0.113 0.000 0.915 82 G HN 2.454 nan 8.290 nan 0.000 0.645 83 T N -2.106 112.481 114.554 0.055 0.000 2.849 83 T HA -0.121 4.228 4.350 -0.001 0.000 0.270 83 T C 1.648 176.378 174.700 0.049 0.000 1.066 83 T CA 2.417 64.543 62.100 0.044 0.000 1.130 83 T CB -0.229 68.654 68.868 0.025 0.000 0.864 83 T HN 0.881 nan 8.240 nan 0.000 0.481 84 D N 0.646 121.081 120.400 0.058 0.000 2.354 84 D HA 0.001 4.640 4.640 -0.001 0.000 0.209 84 D C 0.834 177.162 176.300 0.046 0.000 1.015 84 D CA 0.099 54.127 54.000 0.047 0.000 0.867 84 D CB -0.449 40.380 40.800 0.047 0.000 0.933 84 D HN 0.622 nan 8.370 nan 0.000 0.520 85 N N 0.272 119.011 118.700 0.066 0.000 2.666 85 N HA 0.169 4.909 4.740 -0.001 0.000 0.253 85 N C -2.892 172.679 175.510 0.101 0.000 1.621 85 N CA -1.015 52.069 53.050 0.057 0.000 0.785 85 N CB 1.019 39.516 38.487 0.017 0.000 1.332 85 N HN -0.234 nan 8.380 nan 0.000 0.514 86 P HA -0.062 nan 4.420 nan 0.000 0.261 86 P C 0.073 177.472 177.300 0.165 0.000 1.173 86 P CA 0.441 63.626 63.100 0.141 0.000 0.760 86 P CB 0.712 32.467 31.700 0.092 0.000 0.783 87 H N 4.001 123.160 119.070 0.149 0.000 2.415 87 H HA 0.209 4.765 4.556 -0.001 0.000 0.297 87 H C 0.342 175.659 175.328 -0.019 0.000 1.048 87 H CA 1.190 57.294 56.048 0.093 0.000 1.365 87 H CB 0.166 30.046 29.762 0.196 0.000 1.421 87 H HN 0.278 nan 8.280 nan 0.000 0.533 88 I N 0.889 121.428 120.570 -0.052 0.000 2.439 88 I HA 0.313 4.483 4.170 -0.001 0.000 0.283 88 I C 0.972 177.057 176.117 -0.052 0.000 1.023 88 I CA -0.276 60.917 61.300 -0.179 0.000 1.100 88 I CB 1.708 39.536 38.000 -0.287 0.000 1.238 88 I HN 0.565 nan 8.210 nan 0.000 0.445 89 G N 5.950 114.706 108.800 -0.073 0.000 2.622 89 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.307 89 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.307 89 G C 0.400 175.301 174.900 0.001 0.000 1.226 89 G CA 0.777 45.855 45.100 -0.036 0.000 0.997 89 G HN 0.847 nan 8.290 nan 0.000 0.551 90 D N 0.785 121.196 120.400 0.018 0.000 2.462 90 D HA 0.216 4.856 4.640 -0.001 0.000 0.221 90 D C 0.141 176.479 176.300 0.062 0.000 1.173 90 D CA 0.339 54.360 54.000 0.035 0.000 0.831 90 D CB 0.056 40.868 40.800 0.021 0.000 1.001 90 D HN 0.308 nan 8.370 nan 0.000 0.499 91 D N 2.279 122.736 120.400 0.095 0.000 2.358 91 D HA 0.040 4.680 4.640 -0.001 0.000 0.258 91 D C -1.507 174.900 176.300 0.178 0.000 1.223 91 D CA -1.572 52.516 54.000 0.147 0.000 0.886 91 D CB 1.808 42.748 40.800 0.235 0.000 1.120 91 D HN 0.037 nan 8.370 nan 0.000 0.482 92 P HA 0.043 nan 4.420 nan 0.000 0.255 92 P C 0.020 177.330 177.300 0.017 0.000 1.248 92 P CA -0.231 62.913 63.100 0.074 0.000 0.807 92 P CB 0.277 31.996 31.700 0.032 0.000 1.150 93 S N 1.104 116.770 115.700 -0.055 0.000 2.566 93 S HA 0.099 4.569 4.470 -0.001 0.000 0.280 93 S C 0.751 175.093 174.600 -0.430 0.000 1.343 93 S CA 0.034 58.024 58.200 -0.350 0.000 1.036 93 S CB 0.137 62.937 63.200 -0.667 0.000 0.866 93 S HN 0.018 nan 8.310 nan 0.000 0.526 94 I N 3.333 123.652 120.570 -0.418 0.000 2.322 94 I HA 0.263 4.433 4.170 -0.001 0.000 0.292 94 I C -0.463 175.420 176.117 -0.389 0.000 1.060 94 I CA 0.061 61.199 61.300 -0.269 0.000 1.309 94 I CB -0.742 37.157 38.000 -0.170 0.000 1.415 94 I HN 0.388 nan 8.210 nan 0.000 0.492 95 F N 5.679 125.600 119.950 -0.050 0.000 2.450 95 F HA 0.447 4.974 4.527 -0.001 0.000 0.332 95 F C 0.630 176.369 175.800 -0.102 0.000 1.093 95 F CA -0.907 57.044 58.000 -0.082 0.000 1.003 95 F CB 1.301 40.249 39.000 -0.087 0.000 1.151 95 F HN 0.155 nan 8.300 nan 0.000 0.474 96 I N 2.438 123.070 120.570 0.102 0.000 2.452 96 I HA 0.060 4.230 4.170 -0.001 0.000 0.287 96 I C 1.221 177.370 176.117 0.053 0.000 1.079 96 I CA 0.234 61.557 61.300 0.039 0.000 1.387 96 I CB 0.462 38.423 38.000 -0.064 0.000 1.404 96 I HN 0.780 nan 8.210 nan 0.000 0.522 97 T N 2.994 117.577 114.554 0.048 0.000 3.023 97 T HA 0.217 4.566 4.350 -0.001 0.000 0.249 97 T C 0.727 175.462 174.700 0.060 0.000 1.050 97 T CA 0.092 62.208 62.100 0.027 0.000 1.088 97 T CB 0.631 69.490 68.868 -0.014 0.000 0.946 97 T HN 0.368 nan 8.240 nan 0.000 0.480 98 K N 0.961 121.414 120.400 0.088 0.000 2.498 98 K HA 0.533 4.852 4.320 -0.001 0.000 0.254 98 K C -1.611 175.062 176.600 0.122 0.000 0.933 98 K CA -0.719 55.622 56.287 0.089 0.000 0.806 98 K CB 2.557 35.105 32.500 0.080 0.000 1.301 98 K HN 0.077 nan 8.250 nan 0.000 0.432 99 I N 3.817 124.443 120.570 0.093 0.000 2.355 99 I HA 0.259 4.428 4.170 -0.001 0.000 0.288 99 I C 0.065 176.233 176.117 0.084 0.000 0.999 99 I CA -0.908 60.455 61.300 0.106 0.000 1.163 99 I CB 1.055 39.095 38.000 0.067 0.000 1.316 99 I HN 0.410 nan 8.210 nan 0.000 0.454 100 I N 8.808 129.434 120.570 0.092 0.000 2.517 100 I HA 0.143 4.313 4.170 -0.001 0.000 0.285 100 I C -1.795 174.351 176.117 0.048 0.000 1.106 100 I CA -2.341 58.994 61.300 0.058 0.000 1.402 100 I CB -0.100 37.926 38.000 0.043 0.000 1.399 100 I HN 0.191 nan 8.210 nan 0.000 0.535 101 P HA 0.098 nan 4.420 nan 0.000 0.262 101 P C 0.902 178.218 177.300 0.026 0.000 1.199 101 P CA 0.612 63.730 63.100 0.030 0.000 0.763 101 P CB 0.747 32.462 31.700 0.024 0.000 0.790 102 G N 2.289 111.105 108.800 0.027 0.000 2.268 102 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.240 102 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.240 102 G C 0.597 175.513 174.900 0.026 0.000 1.010 102 G CA -0.020 45.093 45.100 0.023 0.000 0.618 102 G HN 0.879 nan 8.290 nan 0.000 0.516 103 G N -0.310 108.510 108.800 0.033 0.000 2.684 103 G HA2 0.583 4.542 3.960 -0.001 0.000 0.255 103 G HA3 0.583 4.542 3.960 -0.001 0.000 0.255 103 G C 1.423 176.353 174.900 0.050 0.000 1.219 103 G CA 1.152 46.275 45.100 0.038 0.000 0.901 103 G HN 1.336 nan 8.290 nan 0.000 0.548 104 A N 0.239 123.092 122.820 0.055 0.000 1.883 104 A HA 0.078 4.398 4.320 -0.001 0.000 0.217 104 A C 2.782 180.418 177.584 0.086 0.000 1.186 104 A CA 2.776 54.852 52.037 0.065 0.000 0.624 104 A CB -0.981 18.059 19.000 0.067 0.000 0.822 104 A HN 1.423 nan 8.150 nan 0.000 0.444 105 A N -0.491 122.411 122.820 0.136 0.000 2.019 105 A HA 0.177 4.496 4.320 -0.001 0.000 0.219 105 A C 2.416 180.046 177.584 0.076 0.000 1.164 105 A CA 2.045 54.163 52.037 0.135 0.000 0.644 105 A CB -0.812 18.336 19.000 0.247 0.000 0.805 105 A HN 1.002 nan 8.150 nan 0.000 0.449 106 A N -1.321 121.543 122.820 0.072 0.000 1.854 106 A HA -0.049 4.271 4.320 -0.001 0.000 0.214 106 A C 2.186 179.791 177.584 0.035 0.000 1.192 106 A CA 1.699 53.764 52.037 0.048 0.000 0.611 106 A CB -0.821 18.206 19.000 0.045 0.000 0.832 106 A HN 0.440 nan 8.150 nan 0.000 0.442 107 Q N -0.366 119.455 119.800 0.035 0.000 2.112 107 Q HA -0.225 4.114 4.340 -0.001 0.000 0.206 107 Q C 2.057 178.071 176.000 0.024 0.000 0.987 107 Q CA 1.654 57.473 55.803 0.027 0.000 0.858 107 Q CB -0.830 27.924 28.738 0.027 0.000 0.905 107 Q HN 0.896 nan 8.270 nan 0.000 0.420 108 D N -1.274 119.143 120.400 0.029 0.000 2.117 108 D HA -0.103 4.536 4.640 -0.001 0.000 0.198 108 D C 1.630 177.939 176.300 0.014 0.000 0.982 108 D CA 1.573 55.587 54.000 0.022 0.000 0.828 108 D CB -0.185 40.631 40.800 0.027 0.000 0.967 108 D HN 0.518 nan 8.370 nan 0.000 0.464 109 G N 0.904 109.712 108.800 0.014 0.000 2.205 109 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.261 109 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.261 109 G C 1.381 176.278 174.900 -0.005 0.000 0.980 109 G CA 0.606 45.710 45.100 0.006 0.000 0.632 109 G HN 0.400 nan 8.290 nan 0.000 0.533 110 R N -0.928 119.565 120.500 -0.011 0.000 2.080 110 R HA 0.281 4.621 4.340 -0.001 0.000 0.222 110 R C 1.332 177.606 176.300 -0.044 0.000 1.107 110 R CA 0.461 56.547 56.100 -0.024 0.000 0.980 110 R CB -0.066 30.221 30.300 -0.022 0.000 0.879 110 R HN 0.382 nan 8.270 nan 0.000 0.439 111 L N 2.000 123.188 121.223 -0.059 0.000 2.453 111 L HA 0.042 4.381 4.340 -0.001 0.000 0.272 111 L C -0.375 176.449 176.870 -0.076 0.000 1.182 111 L CA 0.733 55.510 54.840 -0.105 0.000 0.858 111 L CB 0.456 42.409 42.059 -0.177 0.000 1.120 111 L HN -0.033 nan 8.230 nan 0.000 0.474 112 R N 3.530 123.984 120.500 -0.078 0.000 2.686 112 R HA 0.457 4.796 4.340 -0.001 0.000 0.286 112 R C -1.130 175.152 176.300 -0.030 0.000 0.969 112 R CA -1.019 55.056 56.100 -0.041 0.000 0.898 112 R CB 1.578 31.861 30.300 -0.028 0.000 1.183 112 R HN 0.434 nan 8.270 nan 0.000 0.456 113 V N 3.577 123.489 119.914 -0.004 0.000 2.720 113 V HA -0.109 4.010 4.120 -0.001 0.000 0.307 113 V C 1.192 177.305 176.094 0.031 0.000 1.071 113 V CA 1.129 63.440 62.300 0.018 0.000 1.199 113 V CB -0.228 31.611 31.823 0.028 0.000 0.900 113 V HN 0.971 nan 8.190 nan 0.000 0.494 114 N N 0.502 119.241 118.700 0.065 0.000 2.938 114 N HA -0.147 4.592 4.740 -0.001 0.000 0.195 114 N C -0.096 175.529 175.510 0.192 0.000 0.990 114 N CA 0.783 53.897 53.050 0.107 0.000 1.020 114 N CB -0.596 37.918 38.487 0.044 0.000 0.986 114 N HN 0.763 nan 8.380 nan 0.000 0.575 115 D N 1.071 121.522 120.400 0.084 0.000 2.472 115 D HA 0.119 4.759 4.640 -0.001 0.000 0.237 115 D C 0.051 176.376 176.300 0.042 0.000 1.141 115 D CA 0.885 54.901 54.000 0.027 0.000 0.875 115 D CB 1.003 41.762 40.800 -0.069 0.000 1.192 115 D HN 0.060 nan 8.370 nan 0.000 0.450 116 S N 1.833 117.506 115.700 -0.047 0.000 2.442 116 S HA 0.449 4.918 4.470 -0.001 0.000 0.297 116 S C -0.120 174.361 174.600 -0.198 0.000 1.131 116 S CA -0.832 57.218 58.200 -0.250 0.000 1.092 116 S CB 0.260 63.246 63.200 -0.356 0.000 0.998 116 S HN 0.269 nan 8.310 nan 0.000 0.478 117 I N 6.765 127.206 120.570 -0.216 0.000 2.337 117 I HA 0.163 4.332 4.170 -0.001 0.000 0.291 117 I C 0.754 176.777 176.117 -0.157 0.000 1.046 117 I CA -0.193 61.025 61.300 -0.138 0.000 1.324 117 I CB 0.965 38.902 38.000 -0.106 0.000 1.409 117 I HN 0.687 nan 8.210 nan 0.000 0.494 118 L N 6.150 127.319 121.223 -0.091 0.000 2.221 118 L HA 0.230 4.569 4.340 -0.001 0.000 0.202 118 L C -0.201 176.290 176.870 -0.632 0.000 1.074 118 L CA 0.822 55.480 54.840 -0.304 0.000 0.795 118 L CB 0.047 42.072 42.059 -0.057 0.000 0.960 118 L HN 0.372 nan 8.230 nan 0.000 0.458 119 F N -1.126 118.883 119.950 0.098 0.000 2.569 119 F HA 0.464 4.990 4.527 -0.001 0.000 0.312 119 F C -0.537 175.303 175.800 0.067 0.000 1.109 119 F CA -0.894 57.146 58.000 0.067 0.000 0.919 119 F CB 1.847 40.878 39.000 0.053 0.000 1.211 119 F HN -0.500 nan 8.300 nan 0.000 0.446 120 V N 4.408 124.443 119.914 0.201 0.000 2.334 120 V HA 0.334 4.453 4.120 -0.001 0.000 0.281 120 V C 0.167 176.337 176.094 0.127 0.000 1.016 120 V CA -0.746 61.639 62.300 0.142 0.000 0.832 120 V CB 0.671 32.550 31.823 0.093 0.000 0.999 120 V HN 0.933 nan 8.190 nan 0.000 0.439 121 N N 4.018 122.785 118.700 0.113 0.000 1.347 121 N HA -0.253 4.486 4.740 -0.001 0.000 0.141 121 N C 0.972 176.520 175.510 0.063 0.000 0.677 121 N CA 1.990 55.084 53.050 0.072 0.000 1.016 121 N CB -0.425 38.093 38.487 0.051 0.000 1.268 121 N HN 0.740 nan 8.380 nan 0.000 0.487 122 E N 0.931 121.158 120.200 0.045 0.000 2.463 122 E HA 0.209 4.558 4.350 -0.001 0.000 0.193 122 E C -0.303 176.353 176.600 0.093 0.000 1.041 122 E CA 0.091 56.508 56.400 0.028 0.000 0.879 122 E CB 0.238 29.937 29.700 -0.002 0.000 0.997 122 E HN 0.256 nan 8.360 nan 0.000 0.478 123 V N 2.197 122.190 119.914 0.131 0.000 2.432 123 V HA 0.092 4.211 4.120 -0.001 0.000 0.275 123 V C 0.156 176.368 176.094 0.198 0.000 1.043 123 V CA -0.863 61.515 62.300 0.129 0.000 0.925 123 V CB 1.556 33.421 31.823 0.069 0.000 0.985 123 V HN -0.045 nan 8.190 nan 0.000 0.466 124 D N 4.198 124.694 120.400 0.161 0.000 2.339 124 D HA 0.210 4.850 4.640 -0.001 0.000 0.241 124 D C 0.501 176.722 176.300 -0.130 0.000 1.183 124 D CA -0.216 53.785 54.000 0.002 0.000 0.859 124 D CB 1.563 42.414 40.800 0.086 0.000 1.067 124 D HN 0.408 nan 8.370 nan 0.000 0.484 125 V N 1.942 121.709 119.914 -0.246 0.000 3.121 125 V HA 0.310 4.429 4.120 -0.001 0.000 0.344 125 V C 1.695 177.656 176.094 -0.222 0.000 1.390 125 V CA -0.360 61.833 62.300 -0.178 0.000 1.177 125 V CB -0.238 31.510 31.823 -0.125 0.000 1.163 125 V HN 0.316 nan 8.190 nan 0.000 0.484 126 R N 1.344 121.668 120.500 -0.293 0.000 2.096 126 R HA 0.081 4.421 4.340 -0.001 0.000 0.235 126 R C 0.472 176.686 176.300 -0.143 0.000 1.127 126 R CA 1.498 57.452 56.100 -0.243 0.000 0.968 126 R CB 0.106 30.255 30.300 -0.251 0.000 0.861 126 R HN 0.622 nan 8.270 nan 0.000 0.440 127 E N 0.580 120.717 120.200 -0.105 0.000 3.117 127 E HA 0.149 4.499 4.350 -0.001 0.000 0.262 127 E C -1.316 175.260 176.600 -0.040 0.000 1.202 127 E CA -0.278 56.088 56.400 -0.057 0.000 0.853 127 E CB 1.512 31.190 29.700 -0.037 0.000 1.426 127 E HN 0.007 nan 8.360 nan 0.000 0.387 128 V N -1.738 118.152 119.914 -0.039 0.000 3.102 128 V HA 0.630 4.750 4.120 -0.001 0.000 0.312 128 V C 0.483 176.577 176.094 -0.000 0.000 1.135 128 V CA -1.028 61.258 62.300 -0.022 0.000 1.022 128 V CB 1.482 33.283 31.823 -0.036 0.000 1.056 128 V HN 0.387 nan 8.190 nan 0.000 0.436 129 T N -1.735 112.828 114.554 0.015 0.000 2.856 129 T HA 0.153 4.503 4.350 -0.001 0.000 0.306 129 T C 0.956 175.692 174.700 0.060 0.000 1.062 129 T CA 1.150 63.279 62.100 0.047 0.000 1.083 129 T CB 0.237 69.133 68.868 0.046 0.000 0.984 129 T HN 1.057 nan 8.240 nan 0.000 0.542 130 H N 1.860 120.937 119.070 0.012 0.000 2.289 130 H HA -0.157 4.399 4.556 -0.000 0.000 0.296 130 H C 2.357 177.691 175.328 0.010 0.000 1.091 130 H CA 3.012 59.069 56.048 0.015 0.000 1.274 130 H CB -0.474 29.303 29.762 0.025 0.000 1.364 130 H HN 0.779 nan 8.280 nan 0.000 0.490 131 S N -0.120 115.645 115.700 0.109 0.000 2.400 131 S HA -0.171 4.299 4.470 -0.001 0.000 0.232 131 S C 2.410 176.999 174.600 -0.018 0.000 1.025 131 S CA 0.896 59.123 58.200 0.045 0.000 0.993 131 S CB -0.703 62.536 63.200 0.066 0.000 0.808 131 S HN 0.593 nan 8.310 nan 0.000 0.478 132 A N 2.118 124.927 122.820 -0.017 0.000 1.902 132 A HA 0.299 4.619 4.320 -0.001 0.000 0.217 132 A C 2.532 180.085 177.584 -0.053 0.000 1.181 132 A CA 1.692 53.714 52.037 -0.026 0.000 0.623 132 A CB -1.406 17.584 19.000 -0.017 0.000 0.818 132 A HN 0.830 nan 8.150 nan 0.000 0.443 133 A N -0.640 122.122 122.820 -0.097 0.000 1.930 133 A HA 0.058 4.378 4.320 -0.001 0.000 0.217 133 A C 2.203 179.714 177.584 -0.121 0.000 1.175 133 A CA 1.621 53.587 52.037 -0.119 0.000 0.627 133 A CB -0.818 18.077 19.000 -0.175 0.000 0.815 133 A HN 0.361 nan 8.150 nan 0.000 0.443 134 V N 0.142 119.954 119.914 -0.169 0.000 2.343 134 V HA -0.274 3.845 4.120 -0.001 0.000 0.247 134 V C 2.519 178.575 176.094 -0.063 0.000 1.051 134 V CA 2.299 64.526 62.300 -0.122 0.000 1.036 134 V CB -0.705 31.059 31.823 -0.099 0.000 0.654 134 V HN 0.784 nan 8.190 nan 0.000 0.451 135 E N 0.408 120.580 120.200 -0.045 0.000 2.058 135 E HA -0.260 4.089 4.350 -0.001 0.000 0.194 135 E C 2.267 178.856 176.600 -0.019 0.000 0.997 135 E CA 1.528 57.913 56.400 -0.025 0.000 0.801 135 E CB -0.268 29.423 29.700 -0.015 0.000 0.746 135 E HN 0.538 nan 8.360 nan 0.000 0.450 136 A N 1.125 123.934 122.820 -0.018 0.000 1.892 136 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 136 A C 2.251 179.840 177.584 0.008 0.000 1.188 136 A CA 1.662 53.698 52.037 -0.001 0.000 0.631 136 A CB -0.808 18.192 19.000 0.001 0.000 0.822 136 A HN 0.337 nan 8.150 nan 0.000 0.447 137 L N -1.007 120.217 121.223 0.001 0.000 2.056 137 L HA -0.153 4.186 4.340 -0.001 0.000 0.207 137 L C 2.623 179.482 176.870 -0.018 0.000 1.078 137 L CA 1.819 56.664 54.840 0.008 0.000 0.749 137 L CB -0.412 41.645 42.059 -0.004 0.000 0.901 137 L HN 0.435 nan 8.230 nan 0.000 0.433 138 K N 0.519 120.899 120.400 -0.033 0.000 2.152 138 K HA -0.176 4.144 4.320 -0.001 0.000 0.206 138 K C 1.238 177.828 176.600 -0.017 0.000 1.048 138 K CA 1.408 57.675 56.287 -0.034 0.000 0.933 138 K CB 0.146 32.626 32.500 -0.033 0.000 0.721 138 K HN 0.370 nan 8.250 nan 0.000 0.447 139 E N -0.937 119.258 120.200 -0.008 0.000 2.501 139 E HA 0.093 4.443 4.350 -0.001 0.000 0.200 139 E C 0.624 177.229 176.600 0.007 0.000 1.016 139 E CA -0.099 56.301 56.400 -0.001 0.000 0.921 139 E CB 0.889 30.589 29.700 0.000 0.000 1.034 139 E HN 0.292 nan 8.360 nan 0.000 0.468 140 A N 1.205 124.032 122.820 0.012 0.000 2.235 140 A HA 0.346 4.666 4.320 -0.001 0.000 0.208 140 A C 1.231 178.828 177.584 0.022 0.000 1.172 140 A CA 0.784 52.836 52.037 0.024 0.000 0.786 140 A CB -0.293 18.731 19.000 0.040 0.000 0.804 140 A HN 0.337 nan 8.150 nan 0.000 0.479 141 G N -0.785 108.023 108.800 0.014 0.000 2.615 141 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.218 141 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.218 141 G C 0.959 175.867 174.900 0.014 0.000 1.339 141 G CA 0.552 45.660 45.100 0.012 0.000 0.884 141 G HN 1.311 nan 8.290 nan 0.000 0.559 142 S N -1.077 114.632 115.700 0.014 0.000 2.421 142 S HA 0.303 4.773 4.470 -0.001 0.000 0.224 142 S C 1.105 175.719 174.600 0.023 0.000 1.035 142 S CA 1.270 59.479 58.200 0.016 0.000 0.953 142 S CB 0.278 63.485 63.200 0.012 0.000 0.810 142 S HN 0.903 nan 8.310 nan 0.000 0.497 143 I N 3.487 124.072 120.570 0.025 0.000 2.330 143 I HA 0.439 4.608 4.170 -0.001 0.000 0.286 143 I C -0.831 175.311 176.117 0.041 0.000 1.025 143 I CA -1.077 60.242 61.300 0.032 0.000 1.197 143 I CB 0.844 38.860 38.000 0.026 0.000 1.358 143 I HN 0.024 nan 8.210 nan 0.000 0.467 144 V N 7.577 127.524 119.914 0.055 0.000 2.347 144 V HA 0.398 4.518 4.120 -0.001 0.000 0.280 144 V C 0.566 176.707 176.094 0.078 0.000 1.021 144 V CA -0.830 61.512 62.300 0.071 0.000 0.847 144 V CB 1.186 33.065 31.823 0.093 0.000 0.990 144 V HN 0.571 nan 8.190 nan 0.000 0.444 145 R N 5.469 126.015 120.500 0.077 0.000 2.196 145 R HA 0.548 4.887 4.340 -0.001 0.000 0.340 145 R C -1.005 175.366 176.300 0.118 0.000 1.043 145 R CA -0.324 55.828 56.100 0.088 0.000 0.883 145 R CB 0.723 31.068 30.300 0.075 0.000 1.078 145 R HN 0.599 nan 8.270 nan 0.000 0.462 146 L N 4.170 125.460 121.223 0.111 0.000 2.280 146 L HA 0.310 4.649 4.340 -0.001 0.000 0.287 146 L C -0.691 176.273 176.870 0.157 0.000 1.023 146 L CA -0.877 54.032 54.840 0.114 0.000 0.819 146 L CB 0.614 42.689 42.059 0.027 0.000 1.212 146 L HN 0.512 nan 8.230 nan 0.000 0.420 147 Y N 4.736 125.106 120.300 0.117 0.000 2.425 147 Y HA 0.450 5.000 4.550 -0.001 0.000 0.347 147 Y C -0.007 175.986 175.900 0.155 0.000 0.976 147 Y CA -0.576 57.619 58.100 0.159 0.000 1.190 147 Y CB 0.976 39.584 38.460 0.246 0.000 1.136 147 Y HN 0.335 nan 8.280 nan 0.000 0.517 148 V N 5.044 124.845 119.914 -0.189 0.000 3.046 148 V HA 0.769 4.889 4.120 -0.001 0.000 0.316 148 V C -0.617 175.384 176.094 -0.156 0.000 1.104 148 V CA -1.161 61.064 62.300 -0.125 0.000 1.006 148 V CB 2.034 33.777 31.823 -0.134 0.000 1.058 148 V HN 0.811 nan 8.190 nan 0.000 0.440 149 M N 2.584 122.116 119.600 -0.113 0.000 2.550 149 M HA 0.900 5.379 4.480 -0.001 0.000 0.292 149 M C -0.956 175.240 176.300 -0.174 0.000 1.221 149 M CA -0.840 54.327 55.300 -0.221 0.000 0.873 149 M CB 2.669 35.098 32.600 -0.285 0.000 1.727 149 M HN 0.982 nan 8.290 nan 0.000 0.459 150 R N 0.707 121.080 120.500 -0.211 0.000 2.643 150 R HA 0.590 4.930 4.340 -0.001 0.000 0.269 150 R C -1.609 174.618 176.300 -0.122 0.000 1.037 150 R CA -1.009 55.026 56.100 -0.110 0.000 0.894 150 R CB 1.682 31.937 30.300 -0.075 0.000 1.238 150 R HN 0.874 nan 8.270 nan 0.000 0.459 151 R N 1.984 122.447 120.500 -0.061 0.000 2.449 151 R HA 0.073 4.413 4.340 -0.001 0.000 0.296 151 R C -0.361 175.911 176.300 -0.047 0.000 1.047 151 R CA 0.119 56.187 56.100 -0.052 0.000 1.018 151 R CB 0.658 30.947 30.300 -0.018 0.000 0.962 151 R HN 0.449 nan 8.270 nan 0.000 0.428 152 K N 4.948 125.318 120.400 -0.050 0.000 2.416 152 K HA 0.067 4.387 4.320 -0.001 0.000 0.283 152 K C -2.134 174.458 176.600 -0.013 0.000 1.037 152 K CA -1.258 55.010 56.287 -0.032 0.000 0.995 152 K CB 0.285 32.769 32.500 -0.027 0.000 0.938 152 K HN 0.277 nan 8.250 nan 0.000 0.475 153 P HA 0.024 nan 4.420 nan 0.000 0.261 153 P C -2.285 175.022 177.300 0.011 0.000 1.203 153 P CA -0.900 62.204 63.100 0.007 0.000 0.767 153 P CB -0.250 31.453 31.700 0.006 0.000 0.785 154 P HA 0.020 nan 4.420 nan 0.000 0.262 154 P C -0.266 177.046 177.300 0.021 0.000 1.182 154 P CA 0.059 63.172 63.100 0.022 0.000 0.761 154 P CB 0.462 32.183 31.700 0.035 0.000 0.795 155 A N 3.686 126.515 122.820 0.016 0.000 2.511 155 A HA 0.163 4.482 4.320 -0.001 0.000 0.242 155 A C 0.367 177.960 177.584 0.015 0.000 1.069 155 A CA 0.066 52.111 52.037 0.012 0.000 0.763 155 A CB -0.185 18.821 19.000 0.009 0.000 1.001 155 A HN 0.608 nan 8.150 nan 0.000 0.498 156 E N 0.571 120.778 120.200 0.011 0.000 2.277 156 E HA 0.624 4.974 4.350 -0.001 0.000 0.266 156 E C -0.161 176.440 176.600 0.001 0.000 0.901 156 E CA -0.770 55.636 56.400 0.010 0.000 0.782 156 E CB 1.675 31.380 29.700 0.008 0.000 1.228 156 E HN 0.639 nan 8.360 nan 0.000 0.424 157 K N 1.312 121.711 120.400 -0.001 0.000 2.389 157 K HA 0.424 4.743 4.320 -0.001 0.000 0.261 157 K C -0.540 176.052 176.600 -0.012 0.000 1.014 157 K CA -0.598 55.685 56.287 -0.006 0.000 0.920 157 K CB 0.784 33.281 32.500 -0.005 0.000 1.149 157 K HN 0.293 nan 8.250 nan 0.000 0.444 158 V N 3.793 123.698 119.914 -0.015 0.000 2.614 158 V HA 0.666 4.785 4.120 -0.001 0.000 0.291 158 V C 0.311 176.393 176.094 -0.019 0.000 1.049 158 V CA -0.201 62.087 62.300 -0.020 0.000 1.038 158 V CB 0.497 32.307 31.823 -0.020 0.000 0.980 158 V HN 1.056 nan 8.190 nan 0.000 0.481 159 M N 2.421 122.008 119.600 -0.022 0.000 2.426 159 M HA 0.581 5.061 4.480 -0.001 0.000 0.289 159 M C -0.985 175.307 176.300 -0.015 0.000 1.168 159 M CA -0.636 54.654 55.300 -0.018 0.000 0.933 159 M CB 2.099 34.688 32.600 -0.018 0.000 1.750 159 M HN 0.612 nan 8.290 nan 0.000 0.494 160 E N 3.312 123.510 120.200 -0.004 0.000 2.259 160 E HA 0.557 4.907 4.350 -0.001 0.000 0.281 160 E C -1.635 174.979 176.600 0.024 0.000 1.027 160 E CA -0.518 55.893 56.400 0.018 0.000 0.838 160 E CB 1.122 30.839 29.700 0.029 0.000 1.066 160 E HN 0.793 nan 8.360 nan 0.000 0.401 161 I N 4.974 125.559 120.570 0.026 0.000 2.411 161 I HA 0.233 4.403 4.170 -0.001 0.000 0.284 161 I C -0.296 175.834 176.117 0.021 0.000 1.012 161 I CA -0.761 60.543 61.300 0.007 0.000 1.119 161 I CB 1.552 39.531 38.000 -0.035 0.000 1.261 161 I HN 0.385 nan 8.210 nan 0.000 0.448 162 K N 7.265 127.676 120.400 0.018 0.000 2.234 162 K HA 0.661 4.981 4.320 -0.001 0.000 0.282 162 K C -0.964 175.595 176.600 -0.067 0.000 1.039 162 K CA -0.399 55.863 56.287 -0.041 0.000 0.928 162 K CB 1.553 34.030 32.500 -0.038 0.000 1.039 162 K HN 0.462 nan 8.250 nan 0.000 0.470 163 L N 3.569 124.734 121.223 -0.096 0.000 2.370 163 L HA 0.466 4.805 4.340 -0.001 0.000 0.266 163 L C -0.598 176.217 176.870 -0.092 0.000 1.002 163 L CA -1.219 53.585 54.840 -0.060 0.000 0.818 163 L CB 1.779 43.837 42.059 -0.000 0.000 1.325 163 L HN 0.414 nan 8.230 nan 0.000 0.418 164 I N 2.710 123.243 120.570 -0.062 0.000 2.291 164 I HA 0.209 4.378 4.170 -0.001 0.000 0.290 164 I C 0.337 176.435 176.117 -0.032 0.000 1.050 164 I CA -0.265 60.997 61.300 -0.065 0.000 1.245 164 I CB 0.904 38.874 38.000 -0.049 0.000 1.405 164 I HN 0.587 nan 8.210 nan 0.000 0.478 165 K N 4.520 124.898 120.400 -0.037 0.000 2.326 165 K HA 0.459 4.778 4.320 -0.001 0.000 0.275 165 K C 0.348 176.951 176.600 0.005 0.000 1.018 165 K CA -0.152 56.130 56.287 -0.008 0.000 0.962 165 K CB 0.983 33.478 32.500 -0.008 0.000 0.953 165 K HN 0.810 nan 8.250 nan 0.000 0.475 166 G N 2.983 111.789 108.800 0.010 0.000 2.820 166 G HA2 0.321 4.281 3.960 -0.001 0.000 0.291 166 G HA3 0.321 4.281 3.960 -0.001 0.000 0.291 166 G C -1.986 172.921 174.900 0.011 0.000 1.323 166 G CA -1.216 43.892 45.100 0.012 0.000 1.055 166 G HN 0.488 nan 8.290 nan 0.000 0.520 167 P HA 0.007 nan 4.420 nan 0.000 0.219 167 P C 1.165 178.463 177.300 -0.003 0.000 1.146 167 P CA 1.118 64.220 63.100 0.004 0.000 0.808 167 P CB 0.248 31.950 31.700 0.003 0.000 0.779 168 K N -1.137 119.260 120.400 -0.004 0.000 2.387 168 K HA 0.372 4.691 4.320 -0.001 0.000 0.198 168 K C 0.935 177.521 176.600 -0.023 0.000 1.022 168 K CA 0.305 56.585 56.287 -0.012 0.000 1.128 168 K CB 0.299 32.795 32.500 -0.007 0.000 0.853 168 K HN 0.152 nan 8.250 nan 0.000 0.523 169 G N 0.935 109.722 108.800 -0.022 0.000 2.526 169 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.250 169 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.250 169 G C 0.191 175.072 174.900 -0.032 0.000 1.289 169 G CA -0.759 44.315 45.100 -0.044 0.000 0.947 169 G HN 0.071 nan 8.290 nan 0.000 0.517 170 L N 1.411 122.591 121.223 -0.071 0.000 2.395 170 L HA 0.350 4.689 4.340 -0.001 0.000 0.218 170 L C 2.213 179.146 176.870 0.105 0.000 1.130 170 L CA 1.183 56.030 54.840 0.013 0.000 0.826 170 L CB -0.460 41.601 42.059 0.002 0.000 0.941 170 L HN 2.247 nan 8.230 nan 0.000 0.451 171 G N 0.973 109.778 108.800 0.009 0.000 2.204 171 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.244 171 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.244 171 G C -0.169 174.857 174.900 0.210 0.000 1.062 171 G CA 0.192 45.344 45.100 0.087 0.000 0.798 171 G HN 0.387 nan 8.290 nan 0.000 0.496 172 F N -1.816 118.140 119.950 0.009 0.000 2.703 172 F HA 0.826 5.353 4.527 -0.000 0.000 0.308 172 F C -0.404 175.399 175.800 0.004 0.000 1.126 172 F CA -1.110 56.896 58.000 0.010 0.000 0.959 172 F CB 0.770 39.779 39.000 0.014 0.000 1.297 172 F HN 0.137 nan 8.300 nan 0.000 0.441 173 S N 2.141 117.945 115.700 0.172 0.000 2.621 173 S HA 0.866 5.335 4.470 -0.001 0.000 0.302 173 S C -0.549 174.165 174.600 0.189 0.000 1.093 173 S CA -0.666 57.576 58.200 0.070 0.000 1.017 173 S CB 1.665 64.898 63.200 0.056 0.000 1.077 173 S HN 0.820 nan 8.310 nan 0.000 0.517 174 I N -1.184 119.459 120.570 0.121 0.000 3.002 174 I HA 1.022 5.192 4.170 -0.001 0.000 0.310 174 I C -0.734 175.488 176.117 0.176 0.000 1.087 174 I CA -1.273 60.117 61.300 0.149 0.000 1.017 174 I CB 1.944 40.021 38.000 0.128 0.000 1.226 174 I HN 0.669 nan 8.210 nan 0.000 0.443 175 A N 2.032 124.935 122.820 0.138 0.000 2.556 175 A HA 1.012 5.331 4.320 -0.001 0.000 0.294 175 A C -0.109 177.615 177.584 0.234 0.000 1.091 175 A CA -0.212 51.929 52.037 0.173 0.000 0.704 175 A CB 1.076 20.080 19.000 0.007 0.000 1.300 175 A HN 2.192 nan 8.150 nan 0.000 0.406 176 G N -0.994 107.973 108.800 0.278 0.000 2.466 176 G HA2 0.635 4.595 3.960 -0.001 0.000 0.316 176 G HA3 0.635 4.595 3.960 -0.001 0.000 0.316 176 G C 0.797 175.868 174.900 0.285 0.000 1.270 176 G CA 0.641 45.912 45.100 0.285 0.000 0.982 176 G HN 3.119 nan 8.290 nan 0.000 0.506 177 G N -2.775 106.139 108.800 0.189 0.000 2.515 177 G HA2 0.389 4.348 3.960 -0.001 0.000 0.686 177 G HA3 0.389 4.348 3.960 -0.001 0.000 0.686 177 G C -0.161 174.802 174.900 0.104 0.000 1.274 177 G CA 0.270 45.456 45.100 0.142 0.000 0.874 177 G HN 1.973 nan 8.290 nan 0.000 0.631 178 V N 1.526 121.486 119.914 0.076 0.000 2.617 178 V HA 0.353 4.473 4.120 -0.001 0.000 0.304 178 V C 2.091 178.216 176.094 0.051 0.000 1.040 178 V CA 2.206 64.540 62.300 0.056 0.000 1.149 178 V CB 0.630 32.479 31.823 0.044 0.000 0.914 178 V HN 2.809 nan 8.190 nan 0.000 0.487 179 G N 4.282 113.103 108.800 0.036 0.000 2.166 179 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.260 179 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.260 179 G C 0.360 175.267 174.900 0.011 0.000 0.986 179 G CA 0.728 45.841 45.100 0.021 0.000 0.683 179 G HN 0.981 nan 8.290 nan 0.000 0.527 180 N N -0.429 118.285 118.700 0.023 0.000 2.471 180 N HA 0.142 4.881 4.740 -0.001 0.000 0.270 180 N C 0.381 175.909 175.510 0.031 0.000 1.490 180 N CA -0.097 52.953 53.050 -0.000 0.000 0.850 180 N CB 0.331 38.809 38.487 -0.016 0.000 1.411 180 N HN 0.538 nan 8.380 nan 0.000 0.488 181 Q N 0.058 119.881 119.800 0.038 0.000 2.310 181 Q HA -0.106 4.234 4.340 -0.001 0.000 0.315 181 Q C 0.498 176.552 176.000 0.091 0.000 1.081 181 Q CA 0.596 56.443 55.803 0.074 0.000 0.981 181 Q CB 0.721 29.475 28.738 0.028 0.000 1.184 181 Q HN 0.479 nan 8.270 nan 0.000 0.389 182 H N 2.299 121.406 119.070 0.062 0.000 2.343 182 H HA 0.065 4.621 4.556 -0.001 0.000 0.303 182 H C -0.263 175.020 175.328 -0.075 0.000 1.068 182 H CA 1.156 57.210 56.048 0.010 0.000 1.359 182 H CB 0.506 30.317 29.762 0.081 0.000 1.402 182 H HN 0.456 nan 8.280 nan 0.000 0.515 183 I N 1.882 122.365 120.570 -0.145 0.000 2.406 183 I HA 0.293 4.463 4.170 -0.001 0.000 0.290 183 I C -2.354 173.707 176.117 -0.094 0.000 0.999 183 I CA -2.937 58.236 61.300 -0.213 0.000 1.124 183 I CB 1.577 39.452 38.000 -0.208 0.000 1.289 183 I HN 0.041 nan 8.210 nan 0.000 0.441 184 P HA 0.094 nan 4.420 nan 0.000 0.259 184 P C 0.952 178.192 177.300 -0.099 0.000 1.163 184 P CA 0.958 63.977 63.100 -0.134 0.000 0.760 184 P CB 0.380 31.966 31.700 -0.190 0.000 0.762 185 G N 1.809 110.567 108.800 -0.071 0.000 2.199 185 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.254 185 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.254 185 G C -0.038 174.871 174.900 0.015 0.000 0.982 185 G CA 0.056 45.136 45.100 -0.033 0.000 0.632 185 G HN 0.635 nan 8.290 nan 0.000 0.529 186 D N 0.135 120.560 120.400 0.043 0.000 2.344 186 D HA 0.524 5.163 4.640 -0.001 0.000 0.239 186 D C 0.820 177.195 176.300 0.125 0.000 1.064 186 D CA -0.784 53.279 54.000 0.105 0.000 0.829 186 D CB 0.613 41.526 40.800 0.188 0.000 1.129 186 D HN -0.037 nan 8.370 nan 0.000 0.506 187 N N 1.250 120.006 118.700 0.094 0.000 2.336 187 N HA 0.021 4.761 4.740 -0.001 0.000 0.189 187 N C -0.014 175.542 175.510 0.077 0.000 1.113 187 N CA -0.021 53.079 53.050 0.084 0.000 0.858 187 N CB 0.338 38.856 38.487 0.052 0.000 0.970 187 N HN 0.222 nan 8.380 nan 0.000 0.471 188 S N 1.075 116.812 115.700 0.061 0.000 2.573 188 S HA 0.132 4.602 4.470 -0.001 0.000 0.277 188 S C 0.508 175.043 174.600 -0.108 0.000 1.346 188 S CA -0.138 58.004 58.200 -0.096 0.000 1.034 188 S CB 0.819 63.844 63.200 -0.291 0.000 0.879 188 S HN 0.062 nan 8.310 nan 0.000 0.528 189 I N 2.761 123.221 120.570 -0.183 0.000 2.342 189 I HA 0.274 4.444 4.170 -0.001 0.000 0.291 189 I C -0.564 175.407 176.117 -0.244 0.000 1.010 189 I CA -0.180 61.064 61.300 -0.093 0.000 1.308 189 I CB -0.158 37.818 38.000 -0.040 0.000 1.400 189 I HN 0.540 nan 8.210 nan 0.000 0.488 190 Y N 4.411 124.691 120.300 -0.032 0.000 2.393 190 Y HA 0.387 4.937 4.550 -0.001 0.000 0.341 190 Y C 0.317 176.165 175.900 -0.086 0.000 0.988 190 Y CA -0.864 57.177 58.100 -0.097 0.000 1.078 190 Y CB 1.903 40.217 38.460 -0.243 0.000 1.203 190 Y HN 0.202 nan 8.280 nan 0.000 0.453 191 V N 2.802 122.778 119.914 0.104 0.000 2.521 191 V HA 0.054 4.174 4.120 -0.001 0.000 0.286 191 V C 0.737 176.869 176.094 0.065 0.000 1.034 191 V CA 0.842 63.200 62.300 0.098 0.000 1.045 191 V CB 0.710 32.519 31.823 -0.023 0.000 0.974 191 V HN 1.077 nan 8.190 nan 0.000 0.480 192 T N 1.214 115.813 114.554 0.074 0.000 2.969 192 T HA 0.321 4.671 4.350 -0.001 0.000 0.250 192 T C 0.388 175.128 174.700 0.067 0.000 1.021 192 T CA -0.120 62.002 62.100 0.037 0.000 1.003 192 T CB 0.336 69.209 68.868 0.008 0.000 1.040 192 T HN 0.521 nan 8.240 nan 0.000 0.492 193 K N 0.956 121.419 120.400 0.104 0.000 2.525 193 K HA 0.556 4.875 4.320 -0.001 0.000 0.254 193 K C -1.701 174.987 176.600 0.146 0.000 0.934 193 K CA -0.818 55.527 56.287 0.097 0.000 0.802 193 K CB 2.398 34.941 32.500 0.071 0.000 1.295 193 K HN 0.028 nan 8.250 nan 0.000 0.433 194 I N 3.640 124.278 120.570 0.114 0.000 2.354 194 I HA 0.217 4.387 4.170 -0.001 0.000 0.286 194 I C -0.110 176.054 176.117 0.077 0.000 1.007 194 I CA -0.969 60.416 61.300 0.142 0.000 1.167 194 I CB 0.987 39.069 38.000 0.136 0.000 1.320 194 I HN 0.600 nan 8.210 nan 0.000 0.458 195 I N 6.179 126.793 120.570 0.073 0.000 2.598 195 I HA 0.004 4.173 4.170 -0.001 0.000 0.284 195 I C 0.826 176.856 176.117 -0.144 0.000 1.140 195 I CA 0.082 61.372 61.300 -0.016 0.000 1.420 195 I CB 0.324 38.325 38.000 0.002 0.000 1.387 195 I HN 0.524 nan 8.210 nan 0.000 0.553 196 E N 6.313 126.347 120.200 -0.276 0.000 2.585 196 E HA 0.291 4.640 4.350 -0.001 0.000 0.252 196 E C 1.146 177.529 176.600 -0.362 0.000 0.981 196 E CA 1.240 57.297 56.400 -0.572 0.000 0.943 196 E CB -0.232 29.279 29.700 -0.314 0.000 0.923 196 E HN 0.888 nan 8.360 nan 0.000 0.486 197 G N 2.713 111.302 108.800 -0.351 0.000 2.179 197 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.260 197 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.260 197 G C 0.581 175.568 174.900 0.145 0.000 0.977 197 G CA 0.066 45.239 45.100 0.121 0.000 0.641 197 G HN 0.925 nan 8.290 nan 0.000 0.533 198 G N -0.932 107.944 108.800 0.128 0.000 2.616 198 G HA2 0.660 4.619 3.960 -0.001 0.000 0.268 198 G HA3 0.660 4.619 3.960 -0.001 0.000 0.268 198 G C 1.342 176.330 174.900 0.148 0.000 1.213 198 G CA 0.871 46.042 45.100 0.118 0.000 0.926 198 G HN 1.236 nan 8.290 nan 0.000 0.523 199 A N 0.302 123.185 122.820 0.105 0.000 1.865 199 A HA 0.076 4.395 4.320 -0.001 0.000 0.217 199 A C 2.775 180.415 177.584 0.092 0.000 1.191 199 A CA 2.821 54.908 52.037 0.083 0.000 0.623 199 A CB -1.010 18.029 19.000 0.065 0.000 0.826 199 A HN 1.358 nan 8.150 nan 0.000 0.444 200 A N -1.076 121.831 122.820 0.145 0.000 1.933 200 A HA -0.181 4.139 4.320 -0.001 0.000 0.218 200 A C 2.014 179.654 177.584 0.094 0.000 1.175 200 A CA 2.170 54.277 52.037 0.116 0.000 0.628 200 A CB -0.895 18.217 19.000 0.186 0.000 0.814 200 A HN 0.826 nan 8.150 nan 0.000 0.444 201 H N -0.143 118.955 119.070 0.048 0.000 2.387 201 H HA -0.023 4.532 4.556 -0.001 0.000 0.299 201 H C 1.848 177.186 175.328 0.016 0.000 1.090 201 H CA 2.188 58.254 56.048 0.029 0.000 1.332 201 H CB -0.038 29.744 29.762 0.034 0.000 1.386 201 H HN 0.462 nan 8.280 nan 0.000 0.516 202 K N -0.394 119.958 120.400 -0.080 0.000 2.137 202 K HA -0.080 4.239 4.320 -0.001 0.000 0.202 202 K C 1.938 178.476 176.600 -0.103 0.000 1.052 202 K CA 0.887 57.094 56.287 -0.134 0.000 0.961 202 K CB 0.110 32.599 32.500 -0.019 0.000 0.741 202 K HN 0.386 nan 8.250 nan 0.000 0.452 203 D N 0.091 120.457 120.400 -0.056 0.000 2.178 203 D HA -0.153 4.487 4.640 -0.001 0.000 0.201 203 D C 1.362 177.623 176.300 -0.065 0.000 0.980 203 D CA 1.671 55.642 54.000 -0.048 0.000 0.842 203 D CB 0.238 41.021 40.800 -0.029 0.000 0.948 203 D HN 0.359 nan 8.370 nan 0.000 0.472 204 G N 0.947 109.696 108.800 -0.085 0.000 2.320 204 G HA2 -0.391 3.568 3.960 -0.001 0.000 0.242 204 G HA3 -0.391 3.568 3.960 -0.001 0.000 0.242 204 G C 1.493 176.357 174.900 -0.060 0.000 1.033 204 G CA 0.566 45.613 45.100 -0.088 0.000 0.620 204 G HN 0.411 nan 8.290 nan 0.000 0.517 205 R N -0.405 120.063 120.500 -0.054 0.000 2.061 205 R HA 0.195 4.535 4.340 -0.001 0.000 0.230 205 R C 1.506 177.769 176.300 -0.062 0.000 1.140 205 R CA 0.896 56.966 56.100 -0.050 0.000 0.940 205 R CB -0.355 29.917 30.300 -0.046 0.000 0.839 205 R HN 0.357 nan 8.270 nan 0.000 0.429 206 L N 2.305 123.475 121.223 -0.087 0.000 2.525 206 L HA -0.040 4.299 4.340 -0.001 0.000 0.278 206 L C -0.309 176.504 176.870 -0.095 0.000 1.218 206 L CA 1.180 55.940 54.840 -0.134 0.000 0.878 206 L CB 0.702 42.617 42.059 -0.241 0.000 1.127 206 L HN 0.315 nan 8.230 nan 0.000 0.492 207 Q N 3.918 123.665 119.800 -0.088 0.000 2.528 207 Q HA 0.480 4.819 4.340 -0.001 0.000 0.289 207 Q C -0.614 175.369 176.000 -0.029 0.000 1.091 207 Q CA -0.906 54.874 55.803 -0.039 0.000 0.797 207 Q CB 2.419 31.147 28.738 -0.017 0.000 1.466 207 Q HN 0.569 nan 8.270 nan 0.000 0.436 208 I N 0.656 121.230 120.570 0.007 0.000 2.556 208 I HA 0.199 4.368 4.170 -0.001 0.000 0.284 208 I C 1.213 177.357 176.117 0.044 0.000 1.114 208 I CA 1.186 62.503 61.300 0.028 0.000 1.418 208 I CB 0.386 38.409 38.000 0.038 0.000 1.394 208 I HN 0.976 nan 8.210 nan 0.000 0.552 209 G N 3.951 112.797 108.800 0.077 0.000 2.213 209 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.236 209 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.236 209 G C -0.019 175.004 174.900 0.205 0.000 0.991 209 G CA -0.470 44.710 45.100 0.133 0.000 0.629 209 G HN 0.578 nan 8.290 nan 0.000 0.517 210 D N 0.715 121.173 120.400 0.097 0.000 2.362 210 D HA 0.462 5.102 4.640 -0.001 0.000 0.242 210 D C 0.501 176.804 176.300 0.005 0.000 1.132 210 D CA 0.289 54.309 54.000 0.034 0.000 0.907 210 D CB 0.992 41.759 40.800 -0.055 0.000 1.195 210 D HN 0.410 nan 8.370 nan 0.000 0.429 211 K N 1.922 122.269 120.400 -0.088 0.000 2.185 211 K HA 0.293 4.613 4.320 -0.001 0.000 0.269 211 K C -0.726 175.771 176.600 -0.171 0.000 0.987 211 K CA -0.660 55.474 56.287 -0.255 0.000 0.865 211 K CB 0.684 32.995 32.500 -0.315 0.000 1.090 211 K HN 0.265 nan 8.250 nan 0.000 0.450 212 I N 7.514 127.988 120.570 -0.160 0.000 2.281 212 I HA 0.037 4.206 4.170 -0.001 0.000 0.293 212 I C 1.063 177.133 176.117 -0.078 0.000 1.085 212 I CA 0.056 61.305 61.300 -0.085 0.000 1.257 212 I CB 0.489 38.484 38.000 -0.008 0.000 1.430 212 I HN 0.775 nan 8.210 nan 0.000 0.489 213 L N 4.668 125.852 121.223 -0.065 0.000 2.162 213 L HA 0.206 4.546 4.340 -0.001 0.000 0.205 213 L C 0.958 177.812 176.870 -0.027 0.000 1.086 213 L CA 0.622 55.431 54.840 -0.053 0.000 0.778 213 L CB -0.058 41.972 42.059 -0.047 0.000 0.928 213 L HN 0.718 nan 8.230 nan 0.000 0.446 214 A N -0.695 122.119 122.820 -0.011 0.000 2.589 214 A HA 0.535 4.855 4.320 -0.001 0.000 0.296 214 A C -1.541 176.063 177.584 0.033 0.000 1.062 214 A CA -0.358 51.684 52.037 0.007 0.000 0.686 214 A CB 1.789 20.791 19.000 0.003 0.000 1.282 214 A HN -0.211 nan 8.150 nan 0.000 0.404 215 V N 3.870 123.810 119.914 0.044 0.000 2.357 215 V HA 0.509 4.629 4.120 -0.001 0.000 0.284 215 V C 0.674 176.814 176.094 0.077 0.000 1.018 215 V CA 0.160 62.500 62.300 0.068 0.000 0.841 215 V CB 0.309 32.169 31.823 0.062 0.000 0.991 215 V HN 1.141 nan 8.190 nan 0.000 0.437 216 N N 4.663 123.440 118.700 0.128 0.000 1.414 216 N HA -0.270 4.469 4.740 -0.001 0.000 0.142 216 N C 1.252 176.810 175.510 0.081 0.000 0.587 216 N CA 2.299 55.454 53.050 0.176 0.000 1.068 216 N CB -1.312 37.266 38.487 0.151 0.000 1.317 216 N HN 0.747 nan 8.380 nan 0.000 0.463 217 S N 0.060 115.794 115.700 0.057 0.000 2.540 217 S HA 0.314 4.783 4.470 -0.001 0.000 0.218 217 S C 0.176 174.786 174.600 0.017 0.000 0.977 217 S CA -0.239 57.974 58.200 0.022 0.000 0.918 217 S CB 0.850 64.061 63.200 0.018 0.000 0.806 217 S HN 0.305 nan 8.310 nan 0.000 0.496 218 V N 2.594 122.522 119.914 0.024 0.000 2.383 218 V HA 0.548 4.668 4.120 -0.001 0.000 0.275 218 V C 0.810 176.910 176.094 0.010 0.000 1.036 218 V CA -0.732 61.578 62.300 0.016 0.000 0.889 218 V CB 0.803 32.636 31.823 0.017 0.000 0.985 218 V HN 0.328 nan 8.190 nan 0.000 0.459 219 G N 4.065 112.866 108.800 0.002 0.000 2.444 219 G HA2 0.510 4.469 3.960 -0.001 0.000 0.268 219 G HA3 0.510 4.469 3.960 -0.001 0.000 0.268 219 G C 0.046 174.943 174.900 -0.006 0.000 1.203 219 G CA -0.489 44.608 45.100 -0.003 0.000 0.835 219 G HN 0.730 nan 8.290 nan 0.000 0.543 220 L N 1.094 122.309 121.223 -0.012 0.000 3.110 220 L HA 0.301 4.640 4.340 -0.001 0.000 0.266 220 L C 0.738 177.596 176.870 -0.020 0.000 1.257 220 L CA -0.070 54.761 54.840 -0.016 0.000 1.038 220 L CB 0.379 42.426 42.059 -0.019 0.000 1.395 220 L HN 0.539 nan 8.230 nan 0.000 0.566 221 E N 1.779 121.969 120.200 -0.017 0.000 2.152 221 E HA 0.058 4.407 4.350 -0.001 0.000 0.285 221 E C -0.589 176.010 176.600 -0.002 0.000 1.043 221 E CA -0.274 56.117 56.400 -0.015 0.000 0.839 221 E CB 0.422 30.113 29.700 -0.015 0.000 1.069 221 E HN 0.149 nan 8.360 nan 0.000 0.399 222 D N 1.973 122.376 120.400 0.004 0.000 2.718 222 D HA -0.152 4.488 4.640 -0.001 0.000 0.242 222 D C -0.473 175.837 176.300 0.017 0.000 1.123 222 D CA 1.043 55.052 54.000 0.015 0.000 0.690 222 D CB -1.548 39.260 40.800 0.014 0.000 1.059 222 D HN 0.254 nan 8.370 nan 0.000 0.429 223 V N -3.689 116.236 119.914 0.018 0.000 3.019 223 V HA 0.656 4.775 4.120 -0.001 0.000 0.317 223 V C 0.886 177.000 176.094 0.033 0.000 1.094 223 V CA -1.227 61.084 62.300 0.017 0.000 1.000 223 V CB 2.254 34.080 31.823 0.004 0.000 1.060 223 V HN 0.009 nan 8.190 nan 0.000 0.443 224 M N 2.373 121.992 119.600 0.032 0.000 2.245 224 M HA 0.176 4.656 4.480 -0.001 0.000 0.344 224 M C 1.458 177.797 176.300 0.065 0.000 1.170 224 M CA 0.181 55.513 55.300 0.054 0.000 1.135 224 M CB 0.014 32.639 32.600 0.041 0.000 1.574 224 M HN 1.087 nan 8.290 nan 0.000 0.452 225 H N 3.533 122.614 119.070 0.017 0.000 2.289 225 H HA -0.221 4.334 4.556 -0.001 0.000 0.294 225 H C 1.477 176.811 175.328 0.010 0.000 1.095 225 H CA 2.889 58.948 56.048 0.018 0.000 1.256 225 H CB 0.262 30.038 29.762 0.022 0.000 1.359 225 H HN 0.788 nan 8.280 nan 0.000 0.487 226 E N -0.156 120.064 120.200 0.033 0.000 2.204 226 E HA -0.149 4.200 4.350 -0.001 0.000 0.194 226 E C 1.482 178.044 176.600 -0.064 0.000 0.989 226 E CA 1.277 57.663 56.400 -0.023 0.000 0.824 226 E CB -0.076 29.652 29.700 0.047 0.000 0.756 226 E HN 0.436 nan 8.360 nan 0.000 0.477 227 D N 1.411 121.786 120.400 -0.042 0.000 2.149 227 D HA -0.049 4.591 4.640 -0.001 0.000 0.201 227 D C 2.024 178.286 176.300 -0.062 0.000 0.972 227 D CA 1.462 55.440 54.000 -0.037 0.000 0.835 227 D CB -0.201 40.590 40.800 -0.014 0.000 0.966 227 D HN 0.352 nan 8.370 nan 0.000 0.476 228 A N 0.736 123.498 122.820 -0.097 0.000 1.902 228 A HA -0.123 4.196 4.320 -0.001 0.000 0.217 228 A C 2.512 180.012 177.584 -0.140 0.000 1.181 228 A CA 1.100 53.071 52.037 -0.109 0.000 0.623 228 A CB -0.694 18.229 19.000 -0.129 0.000 0.818 228 A HN 0.134 nan 8.150 nan 0.000 0.443 229 V N -0.075 119.710 119.914 -0.215 0.000 2.295 229 V HA -0.251 3.869 4.120 -0.001 0.000 0.246 229 V C 3.068 179.094 176.094 -0.113 0.000 1.049 229 V CA 1.929 64.115 62.300 -0.189 0.000 1.024 229 V CB -1.324 30.377 31.823 -0.203 0.000 0.648 229 V HN 0.612 nan 8.190 nan 0.000 0.447 230 A N 0.146 122.916 122.820 -0.083 0.000 1.908 230 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 230 A C 2.447 180.008 177.584 -0.039 0.000 1.181 230 A CA 2.301 54.307 52.037 -0.050 0.000 0.627 230 A CB -0.883 18.096 19.000 -0.034 0.000 0.818 230 A HN 0.597 nan 8.150 nan 0.000 0.445 231 A N -0.327 122.470 122.820 -0.038 0.000 1.908 231 A HA -0.085 4.235 4.320 -0.001 0.000 0.218 231 A C 2.158 179.732 177.584 -0.016 0.000 1.181 231 A CA 1.617 53.643 52.037 -0.018 0.000 0.627 231 A CB -0.597 18.395 19.000 -0.013 0.000 0.818 231 A HN 0.498 nan 8.150 nan 0.000 0.445 232 L N -1.279 119.917 121.223 -0.044 0.000 2.156 232 L HA -0.123 4.217 4.340 -0.001 0.000 0.208 232 L C 2.447 179.277 176.870 -0.068 0.000 1.095 232 L CA 1.412 56.216 54.840 -0.061 0.000 0.770 232 L CB -0.315 41.661 42.059 -0.139 0.000 0.914 232 L HN 0.345 nan 8.230 nan 0.000 0.439 233 K N -0.417 119.945 120.400 -0.064 0.000 2.262 233 K HA -0.037 4.283 4.320 -0.001 0.000 0.200 233 K C 0.850 177.443 176.600 -0.011 0.000 1.049 233 K CA 0.177 56.434 56.287 -0.049 0.000 0.979 233 K CB -0.040 32.427 32.500 -0.056 0.000 0.773 233 K HN 0.042 nan 8.250 nan 0.000 0.474 234 N N 2.333 121.033 118.700 -0.000 0.000 3.193 234 N HA -0.033 4.707 4.740 -0.001 0.000 0.312 234 N C -1.263 174.288 175.510 0.069 0.000 1.261 234 N CA 0.244 53.310 53.050 0.027 0.000 1.208 234 N CB -0.281 38.218 38.487 0.019 0.000 1.471 234 N HN 0.147 nan 8.380 nan 0.000 0.548 235 T N -1.764 112.845 114.554 0.091 0.000 2.816 235 T HA 0.617 4.966 4.350 -0.001 0.000 0.299 235 T C -0.947 173.893 174.700 0.232 0.000 1.230 235 T CA -0.914 61.264 62.100 0.131 0.000 1.007 235 T CB 1.466 70.356 68.868 0.037 0.000 1.289 235 T HN 0.218 nan 8.240 nan 0.000 0.508 236 Y N -1.632 118.653 120.300 -0.026 0.000 2.573 236 Y HA 0.572 5.121 4.550 -0.001 0.000 0.328 236 Y C -0.527 175.350 175.900 -0.039 0.000 1.170 236 Y CA -1.077 57.006 58.100 -0.028 0.000 1.078 236 Y CB 0.370 38.818 38.460 -0.021 0.000 1.341 236 Y HN 0.826 nan 8.280 nan 0.000 0.459 237 D N -0.162 120.194 120.400 -0.073 0.000 3.639 237 D HA -0.275 4.364 4.640 -0.001 0.000 0.162 237 D C -0.389 175.780 176.300 -0.218 0.000 1.054 237 D CA 1.413 55.319 54.000 -0.158 0.000 1.085 237 D CB -0.787 39.869 40.800 -0.239 0.000 0.547 237 D HN 0.818 nan 8.370 nan 0.000 0.595 238 V N 1.515 121.257 119.914 -0.287 0.000 2.485 238 V HA 0.385 4.504 4.120 -0.001 0.000 0.287 238 V C -0.055 175.777 176.094 -0.437 0.000 1.022 238 V CA -0.129 61.966 62.300 -0.342 0.000 1.067 238 V CB 0.543 32.136 31.823 -0.383 0.000 0.967 238 V HN 0.308 nan 8.190 nan 0.000 0.479 239 V N 8.142 127.840 119.914 -0.359 0.000 2.448 239 V HA 0.431 4.551 4.120 -0.001 0.000 0.295 239 V C -0.738 175.187 176.094 -0.281 0.000 1.025 239 V CA -0.709 61.424 62.300 -0.277 0.000 0.859 239 V CB 1.549 33.313 31.823 -0.098 0.000 0.988 239 V HN 0.823 nan 8.190 nan 0.000 0.431 240 Y N 4.907 125.192 120.300 -0.025 0.000 2.365 240 Y HA 0.548 5.097 4.550 -0.001 0.000 0.340 240 Y C 0.189 176.085 175.900 -0.008 0.000 1.016 240 Y CA -0.461 57.627 58.100 -0.020 0.000 1.196 240 Y CB 0.939 39.383 38.460 -0.025 0.000 1.167 240 Y HN 0.406 nan 8.280 nan 0.000 0.509 241 L N 5.045 126.343 121.223 0.125 0.000 2.316 241 L HA 0.376 4.716 4.340 -0.001 0.000 0.280 241 L C -0.132 176.759 176.870 0.035 0.000 1.006 241 L CA -0.758 54.120 54.840 0.063 0.000 0.836 241 L CB 1.320 43.388 42.059 0.014 0.000 1.221 241 L HN 0.519 nan 8.230 nan 0.000 0.418 242 K N 4.396 124.810 120.400 0.024 0.000 2.273 242 K HA 0.365 4.685 4.320 -0.001 0.000 0.287 242 K C -0.741 175.842 176.600 -0.029 0.000 1.089 242 K CA -0.280 56.004 56.287 -0.004 0.000 0.909 242 K CB 0.950 33.444 32.500 -0.009 0.000 1.123 242 K HN 0.467 nan 8.250 nan 0.000 0.473 243 V N 0.804 120.693 119.914 -0.041 0.000 2.628 243 V HA 0.765 4.885 4.120 -0.001 0.000 0.306 243 V C -0.539 175.522 176.094 -0.054 0.000 1.045 243 V CA -0.950 61.311 62.300 -0.065 0.000 0.905 243 V CB 1.574 33.343 31.823 -0.091 0.000 0.997 243 V HN 0.665 nan 8.190 nan 0.000 0.436 244 A N 4.726 127.509 122.820 -0.062 0.000 2.253 244 A HA 0.664 4.983 4.320 -0.001 0.000 0.316 244 A C 0.102 177.671 177.584 -0.025 0.000 1.327 244 A CA -0.704 51.308 52.037 -0.042 0.000 0.917 244 A CB 0.319 19.290 19.000 -0.048 0.000 1.162 244 A HN 0.798 nan 8.150 nan 0.000 0.535 245 K N 2.947 123.338 120.400 -0.014 0.000 2.205 245 K HA 0.359 4.679 4.320 -0.001 0.000 0.279 245 K C -2.800 173.809 176.600 0.017 0.000 1.027 245 K CA -1.899 54.387 56.287 -0.001 0.000 0.932 245 K CB 1.095 33.589 32.500 -0.009 0.000 1.032 245 K HN 0.353 nan 8.250 nan 0.000 0.466 246 P HA -0.003 nan 4.420 nan 0.000 0.267 246 P C -0.502 176.812 177.300 0.023 0.000 1.209 246 P CA 0.149 63.273 63.100 0.040 0.000 0.763 246 P CB 0.561 32.291 31.700 0.050 0.000 0.816 247 S N 3.632 119.344 115.700 0.020 0.000 2.448 247 S HA 0.238 4.708 4.470 -0.001 0.000 0.320 247 S C -0.012 174.596 174.600 0.013 0.000 1.071 247 S CA -0.710 57.498 58.200 0.013 0.000 1.113 247 S CB -0.501 62.705 63.200 0.009 0.000 0.972 247 S HN 0.256 nan 8.310 nan 0.000 0.465 248 N N 3.914 122.621 118.700 0.011 0.000 2.497 248 N HA 0.229 4.969 4.740 -0.001 0.000 0.268 248 N C 1.047 176.562 175.510 0.009 0.000 1.171 248 N CA 0.270 53.326 53.050 0.010 0.000 0.948 248 N CB 1.332 39.824 38.487 0.009 0.000 1.069 248 N HN 0.683 nan 8.380 nan 0.000 0.460 249 A N 3.528 126.354 122.820 0.009 0.000 1.969 249 A HA -0.112 4.207 4.320 -0.001 0.000 0.218 249 A C 0.586 178.174 177.584 0.008 0.000 1.169 249 A CA 1.158 53.200 52.037 0.008 0.000 0.635 249 A CB -0.486 18.520 19.000 0.009 0.000 0.810 249 A HN 0.832 nan 8.150 nan 0.000 0.445 250 E N -0.117 120.088 120.200 0.008 0.000 2.166 250 E HA 0.513 4.863 4.350 -0.001 0.000 0.275 250 E C -1.221 175.383 176.600 0.006 0.000 0.941 250 E CA -0.624 55.780 56.400 0.007 0.000 0.784 250 E CB 1.123 30.828 29.700 0.008 0.000 1.115 250 E HN 0.016 nan 8.360 nan 0.000 0.399 251 T N 4.291 118.849 114.554 0.005 0.000 2.824 251 T HA 0.282 4.631 4.350 -0.001 0.000 0.280 251 T C -0.075 174.627 174.700 0.004 0.000 0.995 251 T CA -0.662 61.441 62.100 0.004 0.000 1.009 251 T CB 1.146 70.016 68.868 0.003 0.000 0.955 251 T HN 0.541 nan 8.240 nan 0.000 0.452 252 M N 2.853 122.455 119.600 0.004 0.000 2.233 252 M HA 0.581 5.061 4.480 -0.001 0.000 0.350 252 M C -0.149 176.153 176.300 0.003 0.000 1.176 252 M CA -0.120 55.182 55.300 0.004 0.000 1.150 252 M CB 0.387 32.989 32.600 0.004 0.000 1.530 252 M HN 0.837 nan 8.290 nan 0.000 0.459 253 A N 0.000 122.822 122.820 0.003 0.000 2.254 253 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 253 A CA 0.000 52.038 52.037 0.002 0.000 0.836 253 A CB 0.000 19.002 19.000 0.002 0.000 0.831 253 A HN 0.000 nan 8.150 nan 0.000 0.486