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 3bf3_1_C DATA FIRST_RESID 1 DATA SEQUENCE MYLLVDVGNT HSVFSITEDG KTFRRWRLST GVFQTEDELF SHLHPLLGDA DATA SEQUENCE MREIKGIGVA SVVPTQNTVI ERFSQKYFHI SPIWVKAKNG CVKWNVKNPS DATA SEQUENCE EVGADRVANV VAFVKEYGKN GIIIDMGTAT TVDLVVNGSY EGGAILPGFF DATA SEQUENCE MMVHSLFRGT AKLPLVEVKP ADFVVGKDTE ENIRLGVVNG SVYALEGIIG DATA SEQUENCE RIKEVYGDLP VVLTGGQSKI VKDMIKHEIF DEDLTIKGVY HFCFG 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 0.000 176.055 176.300 -0.408 0.000 1.140 1 M CA 0.000 55.140 55.300 -0.267 0.000 0.988 1 M CB 0.000 32.539 32.600 -0.101 0.000 1.302 2 Y N 3.609 123.835 120.300 -0.123 0.000 2.342 2 Y HA 0.707 5.263 4.550 0.010 0.000 0.334 2 Y C -0.637 175.259 175.900 -0.006 0.000 1.067 2 Y CA -0.706 57.292 58.100 -0.170 0.000 1.128 2 Y CB 1.422 39.746 38.460 -0.227 0.000 1.200 2 Y HN 0.625 nan 8.280 nan 0.000 0.464 3 L N 5.054 126.371 121.223 0.157 0.000 2.282 3 L HA 0.582 4.928 4.340 0.010 0.000 0.288 3 L C -1.396 175.625 176.870 0.252 0.000 1.033 3 L CA -0.438 54.513 54.840 0.185 0.000 0.807 3 L CB 0.458 42.555 42.059 0.064 0.000 1.209 3 L HN 0.529 nan 8.230 nan 0.000 0.423 4 L N 6.012 127.396 121.223 0.267 0.000 2.341 4 L HA 0.700 5.046 4.340 0.010 0.000 0.278 4 L C -0.878 176.042 176.870 0.084 0.000 1.005 4 L CA -0.904 54.060 54.840 0.207 0.000 0.818 4 L CB 1.897 44.107 42.059 0.250 0.000 1.259 4 L HN 0.292 nan 8.230 nan 0.000 0.418 5 V N 0.996 120.886 119.914 -0.039 0.000 2.540 5 V HA 0.373 4.499 4.120 0.010 0.000 0.302 5 V C -1.003 174.952 176.094 -0.232 0.000 1.035 5 V CA -0.450 61.697 62.300 -0.254 0.000 0.873 5 V CB 2.132 33.804 31.823 -0.252 0.000 0.992 5 V HN 0.698 nan 8.190 nan 0.000 0.428 6 D N 3.576 123.801 120.400 -0.292 0.000 2.454 6 D HA 0.379 5.025 4.640 0.010 0.000 0.247 6 D C -0.778 175.404 176.300 -0.196 0.000 1.129 6 D CA -0.238 53.650 54.000 -0.186 0.000 0.877 6 D CB 1.721 42.439 40.800 -0.136 0.000 1.082 6 D HN 0.249 nan 8.370 nan 0.000 0.537 7 V N 4.049 123.884 119.914 -0.131 0.000 2.353 7 V HA 0.647 4.773 4.120 0.010 0.000 0.264 7 V C 1.234 177.301 176.094 -0.045 0.000 1.049 7 V CA -0.312 61.938 62.300 -0.083 0.000 0.896 7 V CB 0.841 32.656 31.823 -0.012 0.000 1.025 7 V HN 0.586 nan 8.190 nan 0.000 0.475 8 G N 3.005 111.782 108.800 -0.039 0.000 2.521 8 G HA2 0.243 4.209 3.960 0.010 0.000 0.323 8 G HA3 0.243 4.209 3.960 0.010 0.000 0.323 8 G C 0.670 175.547 174.900 -0.038 0.000 1.211 8 G CA -0.558 44.525 45.100 -0.029 0.000 0.979 8 G HN 0.512 nan 8.290 nan 0.000 0.490 9 N N -0.792 117.880 118.700 -0.046 0.000 2.223 9 N HA -0.135 4.611 4.740 0.010 0.000 0.185 9 N C 2.223 177.668 175.510 -0.109 0.000 1.016 9 N CA 2.002 55.014 53.050 -0.063 0.000 0.863 9 N CB 0.143 38.601 38.487 -0.049 0.000 0.983 9 N HN 0.642 nan 8.380 nan 0.000 0.429 10 T N -2.803 111.653 114.554 -0.163 0.000 3.056 10 T HA 0.115 4.471 4.350 0.010 0.000 0.243 10 T C 0.706 175.079 174.700 -0.546 0.000 0.995 10 T CA 0.110 61.989 62.100 -0.369 0.000 1.091 10 T CB 0.314 68.909 68.868 -0.455 0.000 0.990 10 T HN 0.031 nan 8.240 nan 0.000 0.464 11 H N 0.611 119.666 119.070 -0.025 0.000 2.797 11 H HA 0.752 5.313 4.556 0.009 0.000 0.372 11 H C -1.055 174.261 175.328 -0.020 0.000 1.168 11 H CA -0.764 55.278 56.048 -0.011 0.000 1.163 11 H CB 2.133 31.887 29.762 -0.012 0.000 1.778 11 H HN 0.142 nan 8.280 nan 0.000 0.551 12 S N 1.126 116.909 115.700 0.139 0.000 2.502 12 S HA 0.366 4.842 4.470 0.010 0.000 0.304 12 S C -0.115 174.442 174.600 -0.071 0.000 1.097 12 S CA -0.738 57.441 58.200 -0.035 0.000 1.045 12 S CB 1.831 64.999 63.200 -0.054 0.000 1.019 12 S HN 0.264 nan 8.310 nan 0.000 0.481 13 V N 3.785 123.562 119.914 -0.228 0.000 2.472 13 V HA 0.539 4.665 4.120 0.010 0.000 0.290 13 V C -1.047 174.830 176.094 -0.361 0.000 1.037 13 V CA -0.428 61.797 62.300 -0.126 0.000 0.908 13 V CB 0.648 32.426 31.823 -0.075 0.000 0.985 13 V HN 0.785 nan 8.190 nan 0.000 0.454 14 F N 2.592 122.639 119.950 0.161 0.000 2.493 14 F HA 0.660 5.194 4.527 0.012 0.000 0.329 14 F C 0.297 176.300 175.800 0.337 0.000 1.126 14 F CA -0.258 57.869 58.000 0.212 0.000 0.937 14 F CB 2.161 41.273 39.000 0.186 0.000 1.146 14 F HN 0.439 nan 8.300 nan 0.000 0.442 15 S N 4.464 120.415 115.700 0.418 0.000 2.549 15 S HA 0.826 5.302 4.470 0.010 0.000 0.280 15 S C -0.947 173.893 174.600 0.400 0.000 1.109 15 S CA -0.656 57.774 58.200 0.383 0.000 0.905 15 S CB 0.994 64.343 63.200 0.249 0.000 1.081 15 S HN 0.573 nan 8.310 nan 0.000 0.477 16 I N 1.226 122.025 120.570 0.382 0.000 2.530 16 I HA 0.834 5.010 4.170 0.010 0.000 0.297 16 I C -0.468 175.730 176.117 0.135 0.000 1.011 16 I CA -0.454 61.011 61.300 0.275 0.000 1.107 16 I CB 2.091 40.259 38.000 0.279 0.000 1.285 16 I HN 0.555 nan 8.210 nan 0.000 0.436 17 T N 2.137 116.726 114.554 0.057 0.000 2.923 17 T HA 0.276 4.632 4.350 0.010 0.000 0.311 17 T C 0.104 174.763 174.700 -0.069 0.000 1.183 17 T CA -0.259 61.732 62.100 -0.182 0.000 1.020 17 T CB 2.192 70.688 68.868 -0.620 0.000 1.165 17 T HN 0.894 nan 8.240 nan 0.000 0.482 18 E N 0.856 120.968 120.200 -0.146 0.000 2.190 18 E HA 0.056 4.412 4.350 0.010 0.000 0.191 18 E C 0.615 177.217 176.600 0.004 0.000 0.978 18 E CA 1.246 57.601 56.400 -0.074 0.000 0.839 18 E CB 0.404 30.046 29.700 -0.097 0.000 0.787 18 E HN 0.742 nan 8.360 nan 0.000 0.473 19 D N -2.955 117.342 120.400 -0.172 0.000 2.516 19 D HA 0.163 4.810 4.640 0.010 0.000 0.241 19 D C 1.016 177.003 176.300 -0.522 0.000 1.246 19 D CA 0.480 54.373 54.000 -0.178 0.000 0.808 19 D CB 0.236 40.946 40.800 -0.151 0.000 1.147 19 D HN 0.157 nan 8.370 nan 0.000 0.527 20 G N 0.829 108.988 108.800 -1.069 0.000 2.153 20 G HA2 -0.334 3.632 3.960 0.010 0.000 0.252 20 G HA3 -0.334 3.632 3.960 0.010 0.000 0.252 20 G C 1.031 175.449 174.900 -0.803 0.000 0.994 20 G CA 0.775 44.900 45.100 -1.626 0.000 0.698 20 G HN 0.329 nan 8.290 nan 0.000 0.521 21 K N -0.549 119.442 120.400 -0.682 0.000 2.344 21 K HA 0.164 4.490 4.320 0.010 0.000 0.200 21 K C 1.255 177.667 176.600 -0.313 0.000 1.132 21 K CA 1.480 57.575 56.287 -0.319 0.000 0.935 21 K CB 0.350 32.734 32.500 -0.192 0.000 1.089 21 K HN 0.740 nan 8.250 nan 0.000 0.496 22 T N -0.853 113.382 114.554 -0.532 0.000 2.863 22 T HA 0.710 5.066 4.350 0.010 0.000 0.285 22 T C -0.507 173.822 174.700 -0.618 0.000 1.009 22 T CA -0.700 61.194 62.100 -0.344 0.000 0.989 22 T CB 1.129 69.889 68.868 -0.180 0.000 1.004 22 T HN -0.149 nan 8.240 nan 0.000 0.455 23 F N 0.600 120.493 119.950 -0.095 0.000 2.551 23 F HA 0.663 5.196 4.527 0.009 0.000 0.316 23 F C 0.385 176.108 175.800 -0.128 0.000 1.089 23 F CA -1.138 56.807 58.000 -0.093 0.000 0.915 23 F CB 2.445 41.392 39.000 -0.087 0.000 1.186 23 F HN 0.554 nan 8.300 nan 0.000 0.456 24 R N 2.970 123.472 120.500 0.003 0.000 2.514 24 R HA 0.747 5.093 4.340 0.010 0.000 0.301 24 R C -0.919 175.155 176.300 -0.377 0.000 0.962 24 R CA -0.753 55.199 56.100 -0.248 0.000 0.882 24 R CB 1.387 31.519 30.300 -0.280 0.000 1.143 24 R HN 0.922 nan 8.270 nan 0.000 0.452 25 R N 2.798 122.915 120.500 -0.639 0.000 2.808 25 R HA 0.512 4.859 4.340 0.010 0.000 0.272 25 R C -1.346 174.589 176.300 -0.609 0.000 0.995 25 R CA -0.906 54.954 56.100 -0.401 0.000 0.917 25 R CB 1.632 31.859 30.300 -0.122 0.000 1.217 25 R HN 0.420 nan 8.270 nan 0.000 0.471 26 W N 0.630 121.988 121.300 0.096 0.000 3.029 26 W HA 0.547 5.214 4.660 0.010 0.000 0.339 26 W C -0.525 176.065 176.519 0.119 0.000 1.198 26 W CA -0.953 56.442 57.345 0.083 0.000 1.148 26 W CB 2.554 32.061 29.460 0.078 0.000 1.451 26 W HN 0.483 nan 8.180 nan 0.000 0.564 27 R N 1.371 122.052 120.500 0.303 0.000 2.621 27 R HA 0.730 5.076 4.340 0.010 0.000 0.284 27 R C -1.368 175.042 176.300 0.184 0.000 0.998 27 R CA -0.475 55.744 56.100 0.198 0.000 0.895 27 R CB 1.998 32.309 30.300 0.019 0.000 1.195 27 R HN 0.508 nan 8.270 nan 0.000 0.450 28 L N 1.477 122.841 121.223 0.235 0.000 2.327 28 L HA 0.488 4.834 4.340 0.010 0.000 0.258 28 L C -0.019 176.984 176.870 0.222 0.000 1.024 28 L CA -1.112 53.822 54.840 0.158 0.000 0.825 28 L CB 2.316 44.452 42.059 0.129 0.000 1.386 28 L HN 0.762 nan 8.230 nan 0.000 0.417 29 S N -1.180 114.615 115.700 0.157 0.000 2.572 29 S HA 0.089 4.565 4.470 0.010 0.000 0.279 29 S C 0.713 175.364 174.600 0.084 0.000 1.341 29 S CA -0.328 57.948 58.200 0.128 0.000 1.043 29 S CB 1.217 64.439 63.200 0.037 0.000 0.887 29 S HN 0.660 nan 8.310 nan 0.000 0.516 30 T N 2.573 117.137 114.554 0.017 0.000 2.809 30 T HA 0.361 4.717 4.350 0.010 0.000 0.260 30 T C 1.249 175.961 174.700 0.020 0.000 1.039 30 T CA 1.009 63.126 62.100 0.029 0.000 1.141 30 T CB -1.260 67.598 68.868 -0.016 0.000 0.869 30 T HN 1.517 nan 8.240 nan 0.000 0.437 31 G N 0.350 109.139 108.800 -0.020 0.000 2.698 31 G HA2 -0.099 3.867 3.960 0.010 0.000 0.233 31 G HA3 -0.099 3.867 3.960 0.010 0.000 0.233 31 G C -0.659 174.215 174.900 -0.043 0.000 1.352 31 G CA -0.346 44.750 45.100 -0.007 0.000 0.879 31 G HN 0.759 nan 8.290 nan 0.000 0.567 32 V N -0.592 119.298 119.914 -0.041 0.000 2.925 32 V HA 0.645 4.771 4.120 0.010 0.000 0.311 32 V C 0.643 176.713 176.094 -0.040 0.000 1.104 32 V CA 0.765 62.950 62.300 -0.191 0.000 0.954 32 V CB 1.454 33.056 31.823 -0.369 0.000 1.022 32 V HN 1.878 nan 8.190 nan 0.000 0.427 33 F N 1.961 121.935 119.950 0.040 0.000 3.006 33 F HA -0.200 4.332 4.527 0.009 0.000 0.289 33 F C 1.009 176.838 175.800 0.048 0.000 0.772 33 F CA 1.050 59.075 58.000 0.041 0.000 1.162 33 F CB -1.827 37.194 39.000 0.034 0.000 1.382 33 F HN 0.637 nan 8.300 nan 0.000 0.406 34 Q N 0.575 120.480 119.800 0.174 0.000 2.392 34 Q HA 0.386 4.732 4.340 0.010 0.000 0.262 34 Q C 0.977 177.056 176.000 0.131 0.000 1.003 34 Q CA 0.938 56.823 55.803 0.138 0.000 0.888 34 Q CB 1.220 30.028 28.738 0.116 0.000 1.260 34 Q HN 0.445 nan 8.270 nan 0.000 0.435 35 T N -2.675 111.943 114.554 0.107 0.000 2.949 35 T HA 0.156 4.513 4.350 0.010 0.000 0.287 35 T C 1.165 175.948 174.700 0.138 0.000 1.034 35 T CA -0.811 61.362 62.100 0.122 0.000 1.018 35 T CB 1.201 70.133 68.868 0.106 0.000 1.135 35 T HN 0.650 nan 8.240 nan 0.000 0.532 36 E N 0.927 121.252 120.200 0.208 0.000 2.118 36 E HA -0.214 4.142 4.350 0.010 0.000 0.195 36 E C 0.879 177.708 176.600 0.382 0.000 0.992 36 E CA 1.567 58.175 56.400 0.347 0.000 0.804 36 E CB -0.629 29.322 29.700 0.417 0.000 0.741 36 E HN 0.698 nan 8.360 nan 0.000 0.458 37 D N 1.234 121.805 120.400 0.285 0.000 2.144 37 D HA -0.134 4.512 4.640 0.010 0.000 0.200 37 D C 1.909 178.261 176.300 0.086 0.000 0.978 37 D CA 1.132 55.278 54.000 0.245 0.000 0.833 37 D CB -0.207 40.697 40.800 0.173 0.000 0.961 37 D HN 0.438 nan 8.370 nan 0.000 0.470 38 E N -0.024 120.176 120.200 0.001 0.000 2.072 38 E HA -0.146 4.210 4.350 0.010 0.000 0.191 38 E C 2.035 178.430 176.600 -0.343 0.000 0.985 38 E CA 0.316 56.598 56.400 -0.196 0.000 0.801 38 E CB 0.016 29.635 29.700 -0.135 0.000 0.750 38 E HN 0.023 nan 8.360 nan 0.000 0.452 39 L N 0.293 121.415 121.223 -0.168 0.000 2.017 39 L HA -0.120 4.226 4.340 0.010 0.000 0.208 39 L C 2.041 178.738 176.870 -0.288 0.000 1.073 39 L CA 1.685 56.360 54.840 -0.276 0.000 0.745 39 L CB -0.831 40.979 42.059 -0.415 0.000 0.894 39 L HN 0.233 nan 8.230 nan 0.000 0.432 40 F N -0.569 119.246 119.950 -0.225 0.000 2.126 40 F HA -0.245 4.287 4.527 0.009 0.000 0.299 40 F C 2.790 178.448 175.800 -0.236 0.000 1.096 40 F CA 1.856 59.719 58.000 -0.229 0.000 1.255 40 F CB -0.660 37.853 39.000 -0.812 0.000 0.997 40 F HN 0.201 nan 8.300 nan 0.000 0.479 41 S N -0.893 114.676 115.700 -0.218 0.000 2.368 41 S HA -0.248 4.228 4.470 0.010 0.000 0.225 41 S C 1.942 176.397 174.600 -0.242 0.000 1.030 41 S CA 1.785 59.836 58.200 -0.249 0.000 0.999 41 S CB -0.685 62.404 63.200 -0.184 0.000 0.844 41 S HN 0.694 nan 8.310 nan 0.000 0.459 42 H N -0.002 118.931 119.070 -0.227 0.000 2.395 42 H HA 0.134 4.694 4.556 0.006 0.000 0.299 42 H C 1.985 177.107 175.328 -0.342 0.000 1.070 42 H CA 1.352 57.258 56.048 -0.237 0.000 1.356 42 H CB 0.026 29.658 29.762 -0.217 0.000 1.401 42 H HN 0.297 nan 8.280 nan 0.000 0.524 43 L N -0.496 120.527 121.223 -0.333 0.000 2.240 43 L HA -0.114 4.232 4.340 0.010 0.000 0.211 43 L C 2.389 178.963 176.870 -0.494 0.000 1.106 43 L CA 0.610 55.165 54.840 -0.474 0.000 0.793 43 L CB -0.229 41.538 42.059 -0.487 0.000 0.927 43 L HN 0.356 nan 8.230 nan 0.000 0.446 44 H N 1.404 120.087 119.070 -0.646 0.000 2.289 44 H HA -0.130 4.432 4.556 0.008 0.000 0.296 44 H C -0.696 174.402 175.328 -0.384 0.000 1.091 44 H CA 2.098 57.762 56.048 -0.641 0.000 1.274 44 H CB -0.856 28.433 29.762 -0.788 0.000 1.364 44 H HN 0.121 nan 8.280 nan 0.000 0.490 45 P HA -0.053 nan 4.420 nan 0.000 0.233 45 P C 1.174 178.294 177.300 -0.301 0.000 1.167 45 P CA 0.964 63.889 63.100 -0.292 0.000 0.770 45 P CB 0.209 31.829 31.700 -0.133 0.000 0.837 46 L N -1.470 119.494 121.223 -0.430 0.000 2.130 46 L HA 0.001 4.347 4.340 0.010 0.000 0.200 46 L C 2.263 178.702 176.870 -0.719 0.000 1.075 46 L CA 0.705 55.190 54.840 -0.593 0.000 0.768 46 L CB -0.986 40.483 42.059 -0.985 0.000 0.933 46 L HN -0.131 nan 8.230 nan 0.000 0.451 47 L N -0.212 120.526 121.223 -0.808 0.000 2.240 47 L HA 0.113 4.460 4.340 0.010 0.000 0.211 47 L C 1.686 178.391 176.870 -0.275 0.000 1.106 47 L CA 1.325 55.817 54.840 -0.579 0.000 0.793 47 L CB -1.218 40.571 42.059 -0.449 0.000 0.927 47 L HN 0.389 nan 8.230 nan 0.000 0.446 48 G N -0.177 108.409 108.800 -0.358 0.000 2.634 48 G HA2 -0.426 3.540 3.960 0.010 0.000 0.309 48 G HA3 -0.426 3.540 3.960 0.010 0.000 0.309 48 G C 0.931 175.722 174.900 -0.181 0.000 1.265 48 G CA 0.510 45.426 45.100 -0.306 0.000 0.998 48 G HN 0.269 nan 8.290 nan 0.000 0.551 49 D N 1.092 121.440 120.400 -0.086 0.000 2.265 49 D HA -0.004 4.642 4.640 0.010 0.000 0.208 49 D C 2.720 179.024 176.300 0.007 0.000 0.977 49 D CA 1.607 55.593 54.000 -0.023 0.000 0.871 49 D CB -0.481 40.315 40.800 -0.006 0.000 0.925 49 D HN 0.698 nan 8.370 nan 0.000 0.485 50 A N 0.743 123.566 122.820 0.006 0.000 2.019 50 A HA -0.176 4.151 4.320 0.010 0.000 0.219 50 A C 2.109 179.740 177.584 0.078 0.000 1.164 50 A CA 0.997 53.060 52.037 0.042 0.000 0.644 50 A CB -0.423 18.618 19.000 0.069 0.000 0.805 50 A HN 0.119 nan 8.150 nan 0.000 0.449 51 M N -0.263 119.384 119.600 0.079 0.000 2.195 51 M HA -0.152 4.334 4.480 0.010 0.000 0.260 51 M C 1.914 178.366 176.300 0.253 0.000 1.066 51 M CA 1.431 56.858 55.300 0.212 0.000 1.089 51 M CB -0.220 32.479 32.600 0.165 0.000 1.377 51 M HN 0.310 nan 8.290 nan 0.000 0.411 52 R N -0.503 120.083 120.500 0.144 0.000 2.200 52 R HA -0.011 4.335 4.340 0.010 0.000 0.208 52 R C 1.407 177.771 176.300 0.106 0.000 1.033 52 R CA 1.058 57.228 56.100 0.117 0.000 1.000 52 R CB -0.313 30.032 30.300 0.074 0.000 0.906 52 R HN 0.562 nan 8.270 nan 0.000 0.462 53 E N 0.327 120.580 120.200 0.087 0.000 2.474 53 E HA 0.131 4.487 4.350 0.010 0.000 0.194 53 E C 0.067 176.672 176.600 0.008 0.000 1.041 53 E CA -0.144 56.277 56.400 0.034 0.000 0.874 53 E CB 0.323 30.027 29.700 0.007 0.000 0.914 53 E HN 0.168 nan 8.360 nan 0.000 0.498 54 I N 2.225 122.836 120.570 0.067 0.000 2.517 54 I HA -0.036 4.140 4.170 0.010 0.000 0.285 54 I C 1.036 177.130 176.117 -0.039 0.000 1.106 54 I CA 0.379 61.663 61.300 -0.028 0.000 1.402 54 I CB 0.601 38.539 38.000 -0.103 0.000 1.399 54 I HN -0.114 nan 8.210 nan 0.000 0.535 55 K N 4.760 125.066 120.400 -0.157 0.000 2.438 55 K HA 0.363 4.689 4.320 0.010 0.000 0.206 55 K C 0.213 176.730 176.600 -0.139 0.000 1.081 55 K CA -0.072 56.138 56.287 -0.127 0.000 1.053 55 K CB 1.582 33.992 32.500 -0.151 0.000 0.908 55 K HN 0.749 nan 8.250 nan 0.000 0.556 56 G N 0.880 109.573 108.800 -0.179 0.000 2.733 56 G HA2 0.651 4.617 3.960 0.010 0.000 0.297 56 G HA3 0.651 4.617 3.960 0.010 0.000 0.297 56 G C -1.317 173.643 174.900 0.099 0.000 1.422 56 G CA -0.553 44.544 45.100 -0.005 0.000 0.942 56 G HN -0.006 nan 8.290 nan 0.000 0.510 57 I N 1.112 121.841 120.570 0.265 0.000 2.499 57 I HA 0.591 4.767 4.170 0.010 0.000 0.288 57 I C 0.389 176.649 176.117 0.237 0.000 1.048 57 I CA -0.795 60.621 61.300 0.193 0.000 1.062 57 I CB 2.499 40.496 38.000 -0.005 0.000 1.238 57 I HN 0.630 nan 8.210 nan 0.000 0.426 58 G N 5.138 114.070 108.800 0.220 0.000 2.495 58 G HA2 0.725 4.691 3.960 0.010 0.000 0.318 58 G HA3 0.725 4.691 3.960 0.010 0.000 0.318 58 G C -1.285 173.540 174.900 -0.126 0.000 1.257 58 G CA -0.479 44.607 45.100 -0.024 0.000 0.962 58 G HN 0.324 nan 8.290 nan 0.000 0.483 59 V N 0.570 120.308 119.914 -0.294 0.000 2.686 59 V HA 0.746 4.872 4.120 0.010 0.000 0.306 59 V C 0.029 176.021 176.094 -0.170 0.000 1.065 59 V CA -0.952 61.154 62.300 -0.323 0.000 0.894 59 V CB 1.577 32.960 31.823 -0.734 0.000 1.004 59 V HN 1.173 nan 8.190 nan 0.000 0.424 60 A N 2.882 125.641 122.820 -0.102 0.000 2.287 60 A HA 0.859 5.185 4.320 0.010 0.000 0.317 60 A C -0.154 177.430 177.584 -0.000 0.000 1.220 60 A CA -0.420 51.584 52.037 -0.056 0.000 0.835 60 A CB 1.390 20.334 19.000 -0.093 0.000 1.180 60 A HN 0.912 nan 8.150 nan 0.000 0.500 61 S N 1.561 117.312 115.700 0.085 0.000 2.557 61 S HA 0.484 4.960 4.470 0.010 0.000 0.291 61 S C 0.097 174.712 174.600 0.024 0.000 1.116 61 S CA 0.021 58.274 58.200 0.088 0.000 0.992 61 S CB 1.471 64.813 63.200 0.238 0.000 1.028 61 S HN 1.705 nan 8.310 nan 0.000 0.484 62 V N 2.502 122.412 119.914 -0.007 0.000 3.214 62 V HA 0.541 4.667 4.120 0.010 0.000 0.330 62 V C -0.528 175.550 176.094 -0.027 0.000 1.403 62 V CA -0.204 62.078 62.300 -0.029 0.000 1.143 62 V CB 0.441 32.240 31.823 -0.040 0.000 1.098 62 V HN 0.522 nan 8.190 nan 0.000 0.463 63 V N 1.461 121.368 119.914 -0.012 0.000 2.320 63 V HA 0.376 4.502 4.120 0.010 0.000 0.268 63 V C -1.521 174.563 176.094 -0.017 0.000 1.021 63 V CA -1.023 61.265 62.300 -0.020 0.000 0.813 63 V CB 1.176 32.988 31.823 -0.018 0.000 1.054 63 V HN 0.217 nan 8.190 nan 0.000 0.444 64 P HA -0.189 nan 4.420 nan 0.000 0.217 64 P C 1.912 179.184 177.300 -0.047 0.000 1.151 64 P CA 2.012 65.075 63.100 -0.062 0.000 0.849 64 P CB 0.101 31.756 31.700 -0.074 0.000 0.787 65 T N -3.708 110.824 114.554 -0.036 0.000 2.929 65 T HA -0.161 4.195 4.350 0.010 0.000 0.271 65 T C 1.708 176.412 174.700 0.007 0.000 1.085 65 T CA 0.973 63.058 62.100 -0.025 0.000 1.125 65 T CB -0.686 68.151 68.868 -0.052 0.000 0.874 65 T HN 0.101 nan 8.240 nan 0.000 0.494 66 Q N 0.685 120.500 119.800 0.025 0.000 2.432 66 Q HA 0.113 4.459 4.340 0.010 0.000 0.205 66 Q C 1.721 177.808 176.000 0.144 0.000 0.945 66 Q CA 0.359 56.208 55.803 0.077 0.000 0.924 66 Q CB -0.210 28.575 28.738 0.079 0.000 1.016 66 Q HN 0.569 nan 8.270 nan 0.000 0.503 67 N N 0.385 119.151 118.700 0.111 0.000 2.142 67 N HA -0.123 4.623 4.740 0.010 0.000 0.186 67 N C 1.910 177.553 175.510 0.222 0.000 1.023 67 N CA 1.999 55.155 53.050 0.177 0.000 0.852 67 N CB -0.608 37.752 38.487 -0.212 0.000 0.998 67 N HN 0.392 nan 8.380 nan 0.000 0.424 68 T N -1.157 113.466 114.554 0.115 0.000 2.720 68 T HA -0.081 4.275 4.350 0.010 0.000 0.268 68 T C 2.108 176.929 174.700 0.202 0.000 1.037 68 T CA 1.259 63.440 62.100 0.135 0.000 1.144 68 T CB -0.863 68.055 68.868 0.083 0.000 0.864 68 T HN -0.062 nan 8.240 nan 0.000 0.444 69 V N 1.982 122.017 119.914 0.200 0.000 2.287 69 V HA -0.129 3.998 4.120 0.010 0.000 0.248 69 V C 2.793 179.076 176.094 0.315 0.000 1.053 69 V CA 1.417 63.853 62.300 0.227 0.000 1.027 69 V CB -0.702 31.230 31.823 0.182 0.000 0.646 69 V HN 0.443 nan 8.190 nan 0.000 0.447 70 I N 0.090 120.866 120.570 0.343 0.000 2.286 70 I HA -0.208 3.968 4.170 0.010 0.000 0.248 70 I C 2.551 178.943 176.117 0.458 0.000 1.115 70 I CA 1.748 63.295 61.300 0.411 0.000 1.392 70 I CB -1.162 37.055 38.000 0.362 0.000 1.065 70 I HN 0.418 nan 8.210 nan 0.000 0.418 71 E N 1.401 121.876 120.200 0.460 0.000 2.051 71 E HA -0.195 4.161 4.350 0.010 0.000 0.192 71 E C 2.399 179.181 176.600 0.303 0.000 0.991 71 E CA 1.476 58.119 56.400 0.406 0.000 0.799 71 E CB -0.053 29.878 29.700 0.385 0.000 0.748 71 E HN 0.303 nan 8.360 nan 0.000 0.449 72 R N -0.860 119.808 120.500 0.280 0.000 2.075 72 R HA -0.103 4.243 4.340 0.010 0.000 0.232 72 R C 2.374 178.833 176.300 0.266 0.000 1.126 72 R CA 1.222 57.453 56.100 0.218 0.000 0.963 72 R CB -0.545 29.867 30.300 0.186 0.000 0.858 72 R HN 0.258 nan 8.270 nan 0.000 0.435 73 F N 1.747 121.842 119.950 0.243 0.000 2.069 73 F HA -0.244 4.289 4.527 0.010 0.000 0.298 73 F C 2.186 178.235 175.800 0.415 0.000 1.113 73 F CA 1.780 59.995 58.000 0.357 0.000 1.214 73 F CB -0.372 38.834 39.000 0.344 0.000 0.978 73 F HN -0.144 nan 8.300 nan 0.000 0.474 74 S N 0.243 116.102 115.700 0.265 0.000 2.368 74 S HA -0.217 4.260 4.470 0.010 0.000 0.225 74 S C 1.899 176.575 174.600 0.128 0.000 1.030 74 S CA 1.374 59.678 58.200 0.173 0.000 0.999 74 S CB -0.409 62.898 63.200 0.178 0.000 0.844 74 S HN 0.501 nan 8.310 nan 0.000 0.459 75 Q N 0.931 120.783 119.800 0.087 0.000 2.083 75 Q HA -0.007 4.339 4.340 0.010 0.000 0.198 75 Q C 2.262 178.163 176.000 -0.164 0.000 0.969 75 Q CA 1.045 56.860 55.803 0.020 0.000 0.838 75 Q CB -0.316 28.462 28.738 0.066 0.000 0.900 75 Q HN 0.533 nan 8.270 nan 0.000 0.436 76 K N -0.206 120.054 120.400 -0.233 0.000 2.025 76 K HA -0.145 4.181 4.320 0.010 0.000 0.207 76 K C 1.404 177.476 176.600 -0.880 0.000 1.049 76 K CA 1.234 57.207 56.287 -0.524 0.000 0.933 76 K CB 0.009 32.145 32.500 -0.606 0.000 0.714 76 K HN 0.091 nan 8.250 nan 0.000 0.438 77 Y N -1.613 118.296 120.300 -0.651 0.000 2.478 77 Y HA 0.155 4.712 4.550 0.011 0.000 0.261 77 Y C 0.586 175.700 175.900 -1.309 0.000 1.127 77 Y CA 0.175 57.647 58.100 -1.046 0.000 1.288 77 Y CB 0.659 38.377 38.460 -1.236 0.000 1.084 77 Y HN 0.024 nan 8.280 nan 0.000 0.530 78 F N -3.036 116.650 119.950 -0.441 0.000 2.925 78 F HA 0.224 4.757 4.527 0.010 0.000 0.355 78 F C 0.156 175.817 175.800 -0.231 0.000 1.073 78 F CA -0.443 57.388 58.000 -0.282 0.000 1.127 78 F CB 0.101 39.008 39.000 -0.155 0.000 1.123 78 F HN -0.056 nan 8.300 nan 0.000 0.551 79 H N 0.685 119.798 119.070 0.071 0.000 2.713 79 H HA -0.152 4.411 4.556 0.011 0.000 0.311 79 H C -0.051 175.329 175.328 0.086 0.000 1.175 79 H CA 0.743 56.818 56.048 0.046 0.000 1.143 79 H CB -2.019 27.749 29.762 0.010 0.000 1.434 79 H HN 0.299 nan 8.280 nan 0.000 0.418 80 I N 0.529 121.197 120.570 0.162 0.000 2.474 80 I HA 0.171 4.348 4.170 0.010 0.000 0.294 80 I C 0.576 176.767 176.117 0.123 0.000 1.005 80 I CA -0.489 60.891 61.300 0.134 0.000 1.113 80 I CB 2.089 40.145 38.000 0.093 0.000 1.289 80 I HN 0.090 nan 8.210 nan 0.000 0.436 81 S N 7.798 123.571 115.700 0.123 0.000 2.411 81 S HA 0.426 4.902 4.470 0.010 0.000 0.294 81 S C -2.186 172.478 174.600 0.107 0.000 1.115 81 S CA -1.386 56.894 58.200 0.134 0.000 1.071 81 S CB 0.370 63.650 63.200 0.133 0.000 0.967 81 S HN 0.306 nan 8.310 nan 0.000 0.488 82 P HA 0.324 nan 4.420 nan 0.000 0.274 82 P C -0.727 176.468 177.300 -0.174 0.000 1.237 82 P CA -0.415 62.622 63.100 -0.104 0.000 0.793 82 P CB 0.550 32.059 31.700 -0.319 0.000 0.977 83 I N 0.972 121.400 120.570 -0.236 0.000 2.359 83 I HA 0.279 4.455 4.170 0.010 0.000 0.294 83 I C -0.291 175.666 176.117 -0.267 0.000 0.987 83 I CA -0.523 60.688 61.300 -0.148 0.000 1.225 83 I CB 0.800 38.697 38.000 -0.172 0.000 1.366 83 I HN 0.256 nan 8.210 nan 0.000 0.466 84 W N 5.453 126.789 121.300 0.061 0.000 2.429 84 W HA 0.494 5.160 4.660 0.009 0.000 0.314 84 W C -0.414 176.061 176.519 -0.073 0.000 1.062 84 W CA -0.719 56.626 57.345 -0.001 0.000 1.211 84 W CB 1.163 30.616 29.460 -0.012 0.000 1.305 84 W HN 0.071 nan 8.180 nan 0.000 0.476 85 V N 5.256 125.117 119.914 -0.089 0.000 2.572 85 V HA 0.224 4.350 4.120 0.010 0.000 0.291 85 V C 0.286 176.066 176.094 -0.523 0.000 1.039 85 V CA -0.258 61.636 62.300 -0.676 0.000 1.055 85 V CB 0.039 31.524 31.823 -0.563 0.000 0.969 85 V HN 0.602 nan 8.190 nan 0.000 0.482 86 K N 3.522 123.466 120.400 -0.761 0.000 2.579 86 K HA 0.788 5.114 4.320 0.010 0.000 0.284 86 K C -0.989 175.322 176.600 -0.482 0.000 0.990 86 K CA -0.886 55.135 56.287 -0.442 0.000 0.880 86 K CB 1.986 34.365 32.500 -0.201 0.000 1.488 86 K HN 0.593 nan 8.250 nan 0.000 0.425 87 A N 2.147 124.603 122.820 -0.605 0.000 2.444 87 A HA 0.316 4.642 4.320 0.010 0.000 0.273 87 A C -0.464 176.868 177.584 -0.420 0.000 1.136 87 A CA 0.067 51.506 52.037 -0.997 0.000 0.799 87 A CB -0.325 17.729 19.000 -1.577 0.000 1.081 87 A HN 0.743 nan 8.150 nan 0.000 0.509 88 K N 2.117 122.541 120.400 0.040 0.000 2.512 88 K HA 0.375 4.701 4.320 0.010 0.000 0.263 88 K C -0.901 175.973 176.600 0.456 0.000 0.966 88 K CA -0.932 55.498 56.287 0.239 0.000 0.851 88 K CB 1.033 33.672 32.500 0.231 0.000 1.395 88 K HN 0.539 nan 8.250 nan 0.000 0.440 89 N N -0.133 118.744 118.700 0.295 0.000 2.357 89 N HA 0.257 5.003 4.740 0.010 0.000 0.257 89 N C 0.043 175.653 175.510 0.166 0.000 1.250 89 N CA 1.440 54.621 53.050 0.219 0.000 0.862 89 N CB 0.576 39.142 38.487 0.132 0.000 1.066 89 N HN 0.823 nan 8.380 nan 0.000 0.468 90 G N -0.156 108.713 108.800 0.114 0.000 2.566 90 G HA2 -0.120 3.846 3.960 0.010 0.000 0.138 90 G HA3 -0.120 3.846 3.960 0.010 0.000 0.138 90 G C 0.788 175.696 174.900 0.014 0.000 1.133 90 G CA -0.165 44.972 45.100 0.062 0.000 1.037 90 G HN 0.727 nan 8.290 nan 0.000 0.491 91 C N 0.188 119.491 119.300 0.005 0.000 2.419 91 C HA 0.459 4.925 4.460 0.010 0.000 0.283 91 C C 1.019 175.955 174.990 -0.090 0.000 1.373 91 C CA 0.506 59.505 59.018 -0.032 0.000 1.781 91 C CB -1.421 26.304 27.740 -0.025 0.000 1.886 91 C HN 0.541 nan 8.230 nan 0.000 0.520 92 V N 2.032 121.856 119.914 -0.150 0.000 2.459 92 V HA 0.361 4.487 4.120 0.010 0.000 0.295 92 V C -0.298 175.484 176.094 -0.519 0.000 1.029 92 V CA -0.436 61.606 62.300 -0.431 0.000 0.874 92 V CB 1.501 32.837 31.823 -0.811 0.000 0.985 92 V HN 0.296 nan 8.190 nan 0.000 0.438 93 K N 3.751 123.891 120.400 -0.434 0.000 2.211 93 K HA 0.336 4.662 4.320 0.010 0.000 0.275 93 K C -1.313 175.089 176.600 -0.331 0.000 1.024 93 K CA -0.272 55.849 56.287 -0.277 0.000 0.887 93 K CB 1.517 33.956 32.500 -0.102 0.000 1.084 93 K HN 0.633 nan 8.250 nan 0.000 0.463 94 W N 2.810 124.170 121.300 0.100 0.000 2.228 94 W HA 0.165 4.831 4.660 0.010 0.000 0.364 94 W C 0.621 177.213 176.519 0.123 0.000 0.917 94 W CA -0.655 56.780 57.345 0.151 0.000 1.513 94 W CB 0.060 29.586 29.460 0.110 0.000 1.494 94 W HN 0.472 nan 8.180 nan 0.000 0.346 95 N N 3.394 122.230 118.700 0.228 0.000 3.259 95 N HA 0.146 4.892 4.740 0.010 0.000 0.308 95 N C -0.793 174.778 175.510 0.101 0.000 1.334 95 N CA -0.084 53.037 53.050 0.118 0.000 1.202 95 N CB -0.129 38.378 38.487 0.032 0.000 1.485 95 N HN 0.168 nan 8.380 nan 0.000 0.549 96 V N -2.221 117.796 119.914 0.171 0.000 3.158 96 V HA 0.509 4.635 4.120 0.010 0.000 0.311 96 V C 1.158 177.316 176.094 0.106 0.000 1.181 96 V CA -0.926 61.448 62.300 0.124 0.000 1.054 96 V CB 1.692 33.628 31.823 0.189 0.000 1.085 96 V HN -0.043 nan 8.190 nan 0.000 0.446 97 K N 0.264 120.707 120.400 0.072 0.000 2.057 97 K HA 0.031 4.357 4.320 0.010 0.000 0.206 97 K C 0.503 177.131 176.600 0.048 0.000 1.050 97 K CA 1.791 58.108 56.287 0.051 0.000 0.935 97 K CB -0.027 32.493 32.500 0.033 0.000 0.715 97 K HN 0.719 nan 8.250 nan 0.000 0.439 98 N N -0.278 118.450 118.700 0.047 0.000 2.707 98 N HA 0.163 4.909 4.740 0.010 0.000 0.249 98 N C -2.562 172.949 175.510 0.002 0.000 1.299 98 N CA -1.743 51.318 53.050 0.020 0.000 0.769 98 N CB 1.369 39.858 38.487 0.003 0.000 1.236 98 N HN -0.236 nan 8.380 nan 0.000 0.524 99 P HA -0.148 nan 4.420 nan 0.000 0.217 99 P C 1.279 178.453 177.300 -0.209 0.000 1.148 99 P CA 1.292 64.333 63.100 -0.099 0.000 0.828 99 P CB 0.271 31.909 31.700 -0.103 0.000 0.783 100 S N -1.020 114.595 115.700 -0.142 0.000 2.507 100 S HA -0.108 4.368 4.470 0.010 0.000 0.235 100 S C 1.621 176.139 174.600 -0.137 0.000 0.988 100 S CA 0.864 58.973 58.200 -0.152 0.000 0.944 100 S CB -0.853 62.285 63.200 -0.102 0.000 0.762 100 S HN 0.273 nan 8.310 nan 0.000 0.526 101 E N 0.709 120.846 120.200 -0.105 0.000 2.447 101 E HA 0.165 4.521 4.350 0.010 0.000 0.195 101 E C -0.387 176.160 176.600 -0.088 0.000 1.028 101 E CA -0.139 56.213 56.400 -0.080 0.000 0.876 101 E CB 0.425 30.100 29.700 -0.042 0.000 0.885 101 E HN 0.342 nan 8.360 nan 0.000 0.500 102 V N 2.034 121.871 119.914 -0.129 0.000 2.585 102 V HA 0.072 4.198 4.120 0.010 0.000 0.296 102 V C 0.998 176.982 176.094 -0.184 0.000 1.035 102 V CA -0.032 62.180 62.300 -0.147 0.000 1.084 102 V CB 0.756 32.427 31.823 -0.253 0.000 0.953 102 V HN 0.147 nan 8.190 nan 0.000 0.483 103 G N 3.353 112.076 108.800 -0.128 0.000 2.432 103 G HA2 0.336 4.302 3.960 0.010 0.000 0.239 103 G HA3 0.336 4.302 3.960 0.010 0.000 0.239 103 G C 1.044 175.845 174.900 -0.166 0.000 1.291 103 G CA 0.124 45.151 45.100 -0.121 0.000 0.863 103 G HN 1.115 nan 8.290 nan 0.000 0.560 104 A N 1.992 124.719 122.820 -0.156 0.000 1.972 104 A HA -0.108 4.218 4.320 0.010 0.000 0.219 104 A C 2.131 179.621 177.584 -0.157 0.000 1.169 104 A CA 2.099 54.023 52.037 -0.188 0.000 0.635 104 A CB -0.317 18.600 19.000 -0.138 0.000 0.810 104 A HN 0.733 nan 8.150 nan 0.000 0.446 105 D N 0.086 120.422 120.400 -0.108 0.000 2.117 105 D HA -0.221 4.425 4.640 0.010 0.000 0.197 105 D C 1.876 178.131 176.300 -0.075 0.000 0.987 105 D CA 1.543 55.494 54.000 -0.082 0.000 0.829 105 D CB -0.658 40.105 40.800 -0.061 0.000 0.961 105 D HN 0.529 nan 8.370 nan 0.000 0.460 106 R N 0.399 120.846 120.500 -0.089 0.000 2.075 106 R HA 0.002 4.348 4.340 0.010 0.000 0.232 106 R C 2.645 178.885 176.300 -0.100 0.000 1.126 106 R CA 0.926 56.978 56.100 -0.080 0.000 0.963 106 R CB -0.465 29.783 30.300 -0.087 0.000 0.858 106 R HN 0.109 nan 8.270 nan 0.000 0.435 107 V N 1.343 121.152 119.914 -0.175 0.000 2.287 107 V HA -0.288 3.838 4.120 0.010 0.000 0.248 107 V C 2.511 178.612 176.094 0.013 0.000 1.053 107 V CA 2.089 64.304 62.300 -0.143 0.000 1.027 107 V CB -0.807 30.769 31.823 -0.410 0.000 0.646 107 V HN 0.427 nan 8.190 nan 0.000 0.447 108 A N 0.347 123.130 122.820 -0.062 0.000 1.908 108 A HA -0.268 4.058 4.320 0.010 0.000 0.218 108 A C 2.055 179.683 177.584 0.072 0.000 1.181 108 A CA 2.203 54.242 52.037 0.004 0.000 0.627 108 A CB -0.776 18.201 19.000 -0.039 0.000 0.818 108 A HN 0.600 nan 8.150 nan 0.000 0.445 109 N N 0.107 118.836 118.700 0.047 0.000 2.104 109 N HA -0.136 4.610 4.740 0.010 0.000 0.190 109 N C 1.666 177.265 175.510 0.148 0.000 1.024 109 N CA 1.684 54.784 53.050 0.083 0.000 0.853 109 N CB -0.662 37.848 38.487 0.039 0.000 1.008 109 N HN 0.277 nan 8.380 nan 0.000 0.424 110 V N 0.501 120.491 119.914 0.127 0.000 2.358 110 V HA -0.125 4.001 4.120 0.010 0.000 0.246 110 V C 2.401 178.597 176.094 0.171 0.000 1.047 110 V CA 0.964 63.347 62.300 0.138 0.000 1.035 110 V CB -0.408 31.454 31.823 0.065 0.000 0.658 110 V HN 0.059 nan 8.190 nan 0.000 0.452 111 V N 0.418 120.446 119.914 0.190 0.000 2.295 111 V HA -0.276 3.850 4.120 0.010 0.000 0.246 111 V C 2.727 178.898 176.094 0.128 0.000 1.049 111 V CA 2.136 64.544 62.300 0.180 0.000 1.024 111 V CB -1.125 30.859 31.823 0.268 0.000 0.648 111 V HN 0.561 nan 8.190 nan 0.000 0.447 112 A N -0.682 122.245 122.820 0.177 0.000 1.902 112 A HA -0.252 4.074 4.320 0.010 0.000 0.217 112 A C 2.122 179.780 177.584 0.123 0.000 1.181 112 A CA 2.094 54.227 52.037 0.161 0.000 0.623 112 A CB -0.730 18.405 19.000 0.226 0.000 0.818 112 A HN 0.533 nan 8.150 nan 0.000 0.443 113 F N 0.585 120.605 119.950 0.117 0.000 2.102 113 F HA -0.160 4.373 4.527 0.010 0.000 0.298 113 F C 2.274 178.130 175.800 0.093 0.000 1.105 113 F CA 2.062 60.181 58.000 0.198 0.000 1.239 113 F CB -0.240 38.841 39.000 0.135 0.000 0.991 113 F HN 0.032 nan 8.300 nan 0.000 0.474 114 V N 0.763 120.784 119.914 0.178 0.000 2.343 114 V HA -0.286 3.840 4.120 0.010 0.000 0.247 114 V C 2.481 178.499 176.094 -0.127 0.000 1.051 114 V CA 1.877 64.201 62.300 0.040 0.000 1.036 114 V CB -0.644 31.207 31.823 0.047 0.000 0.654 114 V HN 0.234 nan 8.190 nan 0.000 0.451 115 K N -0.004 120.278 120.400 -0.196 0.000 2.057 115 K HA -0.112 4.214 4.320 0.010 0.000 0.206 115 K C 1.983 178.362 176.600 -0.368 0.000 1.050 115 K CA 1.460 57.549 56.287 -0.329 0.000 0.935 115 K CB -0.135 31.981 32.500 -0.639 0.000 0.715 115 K HN 0.595 nan 8.250 nan 0.000 0.439 116 E N -1.544 118.381 120.200 -0.459 0.000 2.290 116 E HA 0.032 4.388 4.350 0.010 0.000 0.197 116 E C 1.552 177.701 176.600 -0.751 0.000 0.948 116 E CA 0.332 56.357 56.400 -0.624 0.000 0.895 116 E CB 0.264 29.476 29.700 -0.813 0.000 0.865 116 E HN 0.308 nan 8.360 nan 0.000 0.486 117 Y N 0.008 120.037 120.300 -0.452 0.000 2.506 117 Y HA 0.330 4.886 4.550 0.010 0.000 0.287 117 Y C 1.204 176.784 175.900 -0.532 0.000 1.147 117 Y CA 0.220 57.962 58.100 -0.597 0.000 1.241 117 Y CB 1.347 39.193 38.460 -1.024 0.000 1.279 117 Y HN 0.045 nan 8.280 nan 0.000 0.527 118 G N -0.340 108.198 108.800 -0.436 0.000 2.343 118 G HA2 0.071 4.038 3.960 0.010 0.000 0.289 118 G HA3 0.071 4.038 3.960 0.010 0.000 0.289 118 G C -0.669 174.266 174.900 0.058 0.000 1.295 118 G CA -0.775 44.245 45.100 -0.134 0.000 0.869 118 G HN -0.113 nan 8.290 nan 0.000 0.522 119 K N 0.048 120.520 120.400 0.119 0.000 2.374 119 K HA 0.178 4.504 4.320 0.010 0.000 0.196 119 K C -0.088 176.613 176.600 0.167 0.000 1.023 119 K CA 0.125 56.490 56.287 0.130 0.000 1.103 119 K CB 0.187 32.717 32.500 0.050 0.000 0.848 119 K HN 0.331 nan 8.250 nan 0.000 0.528 120 N N 0.434 119.290 118.700 0.261 0.000 2.371 120 N HA 0.387 5.133 4.740 0.010 0.000 0.291 120 N C -0.599 175.033 175.510 0.204 0.000 1.053 120 N CA -0.218 52.923 53.050 0.151 0.000 0.870 120 N CB 2.408 40.950 38.487 0.093 0.000 1.503 120 N HN 0.129 nan 8.380 nan 0.000 0.485 121 G N 0.558 109.282 108.800 -0.126 0.000 2.356 121 G HA2 0.459 4.425 3.960 0.010 0.000 0.294 121 G HA3 0.459 4.425 3.960 0.010 0.000 0.294 121 G C -1.831 172.785 174.900 -0.473 0.000 1.423 121 G CA -0.660 44.232 45.100 -0.347 0.000 0.806 121 G HN 0.358 nan 8.290 nan 0.000 0.527 122 I N 0.441 120.788 120.570 -0.371 0.000 2.466 122 I HA 0.476 4.652 4.170 0.010 0.000 0.289 122 I C -0.589 175.382 176.117 -0.243 0.000 1.026 122 I CA -0.694 60.453 61.300 -0.256 0.000 1.078 122 I CB 2.100 40.026 38.000 -0.123 0.000 1.249 122 I HN 0.261 nan 8.210 nan 0.000 0.429 123 I N 6.624 127.070 120.570 -0.206 0.000 2.378 123 I HA 0.400 4.576 4.170 0.010 0.000 0.291 123 I C -0.653 175.428 176.117 -0.059 0.000 0.992 123 I CA -0.635 60.587 61.300 -0.129 0.000 1.154 123 I CB 1.532 39.467 38.000 -0.108 0.000 1.315 123 I HN 0.272 nan 8.210 nan 0.000 0.448 124 I N 5.160 125.707 120.570 -0.038 0.000 2.355 124 I HA 0.309 4.485 4.170 0.010 0.000 0.288 124 I C -0.541 175.564 176.117 -0.019 0.000 0.999 124 I CA -0.359 60.929 61.300 -0.021 0.000 1.163 124 I CB 1.319 39.316 38.000 -0.005 0.000 1.316 124 I HN 0.508 nan 8.210 nan 0.000 0.454 125 D N 7.781 128.169 120.400 -0.020 0.000 2.440 125 D HA 0.387 5.033 4.640 0.010 0.000 0.239 125 D C -0.769 175.520 176.300 -0.018 0.000 1.084 125 D CA -0.386 53.602 54.000 -0.020 0.000 0.843 125 D CB 1.165 41.951 40.800 -0.022 0.000 1.097 125 D HN 0.333 nan 8.370 nan 0.000 0.531 126 M N 3.407 123.011 119.600 0.006 0.000 2.206 126 M HA 0.462 4.948 4.480 0.010 0.000 0.353 126 M C 0.592 176.917 176.300 0.043 0.000 1.242 126 M CA -0.367 54.940 55.300 0.013 0.000 1.179 126 M CB 1.574 34.231 32.600 0.097 0.000 1.374 126 M HN 0.429 nan 8.290 nan 0.000 0.427 127 G N 0.724 109.534 108.800 0.016 0.000 3.259 127 G HA2 0.261 4.227 3.960 0.010 0.000 0.178 127 G HA3 0.261 4.227 3.960 0.010 0.000 0.178 127 G C 0.481 175.407 174.900 0.044 0.000 1.129 127 G CA -0.196 44.930 45.100 0.042 0.000 0.816 127 G HN 0.392 nan 8.290 nan 0.000 0.634 128 T N 1.157 115.734 114.554 0.038 0.000 2.635 128 T HA 0.139 4.495 4.350 0.010 0.000 0.267 128 T C 1.250 175.962 174.700 0.020 0.000 1.040 128 T CA 1.716 63.839 62.100 0.038 0.000 1.156 128 T CB -0.402 68.472 68.868 0.010 0.000 0.863 128 T HN 0.786 nan 8.240 nan 0.000 0.430 129 A N 0.676 123.492 122.820 -0.007 0.000 2.281 129 A HA 0.625 4.951 4.320 0.010 0.000 0.329 129 A C -0.012 177.539 177.584 -0.055 0.000 1.122 129 A CA -0.572 51.446 52.037 -0.031 0.000 0.850 129 A CB 0.888 19.873 19.000 -0.025 0.000 1.207 129 A HN 0.208 nan 8.150 nan 0.000 0.495 130 T N 1.698 116.197 114.554 -0.091 0.000 2.771 130 T HA 0.585 4.941 4.350 0.010 0.000 0.281 130 T C 0.102 174.764 174.700 -0.063 0.000 0.982 130 T CA -0.067 61.971 62.100 -0.103 0.000 0.978 130 T CB 0.869 69.621 68.868 -0.194 0.000 0.930 130 T HN 0.893 nan 8.240 nan 0.000 0.447 131 T N 0.006 114.536 114.554 -0.040 0.000 2.888 131 T HA 0.760 5.116 4.350 0.010 0.000 0.284 131 T C -0.477 174.215 174.700 -0.013 0.000 1.017 131 T CA -0.777 61.313 62.100 -0.017 0.000 1.022 131 T CB 1.299 70.167 68.868 -0.000 0.000 1.013 131 T HN 0.269 nan 8.240 nan 0.000 0.465 132 V N 2.258 122.171 119.914 -0.001 0.000 2.495 132 V HA 0.537 4.663 4.120 0.010 0.000 0.298 132 V C -0.906 175.200 176.094 0.021 0.000 1.031 132 V CA -0.746 61.551 62.300 -0.006 0.000 0.871 132 V CB 1.734 33.547 31.823 -0.016 0.000 0.988 132 V HN 0.969 nan 8.190 nan 0.000 0.432 133 D N 3.471 123.882 120.400 0.018 0.000 2.787 133 D HA 0.499 5.145 4.640 0.010 0.000 0.246 133 D C -1.146 175.136 176.300 -0.030 0.000 1.150 133 D CA -0.368 53.696 54.000 0.106 0.000 0.864 133 D CB 2.935 43.863 40.800 0.213 0.000 1.481 133 D HN 0.349 nan 8.370 nan 0.000 0.509 134 L N 2.634 123.787 121.223 -0.116 0.000 2.313 134 L HA 0.488 4.834 4.340 0.010 0.000 0.283 134 L C -1.312 175.415 176.870 -0.237 0.000 1.013 134 L CA -0.589 54.105 54.840 -0.243 0.000 0.816 134 L CB 1.673 43.535 42.059 -0.328 0.000 1.236 134 L HN 0.116 nan 8.230 nan 0.000 0.419 135 V N 5.777 125.545 119.914 -0.243 0.000 2.444 135 V HA 0.621 4.747 4.120 0.010 0.000 0.294 135 V C -0.703 175.274 176.094 -0.196 0.000 1.022 135 V CA -0.647 61.547 62.300 -0.177 0.000 0.850 135 V CB 1.863 33.611 31.823 -0.124 0.000 0.992 135 V HN 0.504 nan 8.190 nan 0.000 0.426 136 V N 4.201 124.004 119.914 -0.184 0.000 2.525 136 V HA 0.479 4.605 4.120 0.010 0.000 0.299 136 V C 0.503 176.557 176.094 -0.066 0.000 1.034 136 V CA -0.754 61.455 62.300 -0.152 0.000 0.863 136 V CB 1.500 33.164 31.823 -0.264 0.000 0.999 136 V HN 0.950 nan 8.190 nan 0.000 0.423 137 N N 3.701 122.390 118.700 -0.017 0.000 2.710 137 N HA -0.220 4.526 4.740 0.010 0.000 0.249 137 N C 1.114 176.612 175.510 -0.020 0.000 1.059 137 N CA 1.978 55.026 53.050 -0.002 0.000 0.720 137 N CB -0.945 37.546 38.487 0.006 0.000 0.983 137 N HN 1.720 nan 8.380 nan 0.000 0.544 138 G N -2.732 106.053 108.800 -0.024 0.000 2.159 138 G HA2 -0.260 3.706 3.960 0.010 0.000 0.256 138 G HA3 -0.260 3.706 3.960 0.010 0.000 0.256 138 G C -0.060 174.769 174.900 -0.119 0.000 0.977 138 G CA 0.470 45.538 45.100 -0.054 0.000 0.652 138 G HN 0.691 nan 8.290 nan 0.000 0.531 139 S N -0.154 115.480 115.700 -0.110 0.000 2.437 139 S HA 0.536 5.012 4.470 0.010 0.000 0.305 139 S C -0.422 174.104 174.600 -0.123 0.000 1.109 139 S CA -0.599 57.521 58.200 -0.134 0.000 1.099 139 S CB 1.316 64.466 63.200 -0.084 0.000 1.004 139 S HN 0.521 nan 8.310 nan 0.000 0.475 140 Y N 3.213 123.335 120.300 -0.296 0.000 2.465 140 Y HA 0.151 4.707 4.550 0.010 0.000 0.331 140 Y C 1.086 176.945 175.900 -0.068 0.000 1.102 140 Y CA 0.029 58.020 58.100 -0.182 0.000 1.358 140 Y CB 0.496 38.873 38.460 -0.138 0.000 1.213 140 Y HN 0.636 nan 8.280 nan 0.000 0.525 141 E N 3.974 123.810 120.200 -0.607 0.000 2.460 141 E HA 0.278 4.635 4.350 0.010 0.000 0.200 141 E C 1.000 177.264 176.600 -0.560 0.000 1.011 141 E CA 0.716 56.846 56.400 -0.451 0.000 0.912 141 E CB 0.460 29.944 29.700 -0.360 0.000 0.953 141 E HN 0.982 nan 8.360 nan 0.000 0.494 142 G N -0.466 107.664 108.800 -1.118 0.000 2.306 142 G HA2 0.228 4.194 3.960 0.010 0.000 0.262 142 G HA3 0.228 4.194 3.960 0.010 0.000 0.262 142 G C 0.144 174.807 174.900 -0.395 0.000 1.263 142 G CA -0.140 44.556 45.100 -0.673 0.000 1.088 142 G HN 0.535 nan 8.290 nan 0.000 0.489 143 G N -1.667 107.054 108.800 -0.132 0.000 2.498 143 G HA2 0.826 4.793 3.960 0.010 0.000 0.181 143 G HA3 0.826 4.793 3.960 0.010 0.000 0.181 143 G C -0.642 174.250 174.900 -0.013 0.000 1.169 143 G CA 1.328 46.397 45.100 -0.052 0.000 0.992 143 G HN 2.553 nan 8.290 nan 0.000 0.490 144 A N -0.875 121.946 122.820 0.003 0.000 2.539 144 A HA 0.854 5.180 4.320 0.010 0.000 0.296 144 A C -1.367 176.218 177.584 0.002 0.000 1.073 144 A CA -0.527 51.510 52.037 0.000 0.000 0.700 144 A CB 1.367 20.363 19.000 -0.007 0.000 1.296 144 A HN 0.961 nan 8.150 nan 0.000 0.405 145 I N 1.345 121.913 120.570 -0.004 0.000 2.466 145 I HA 0.465 4.641 4.170 0.010 0.000 0.289 145 I C -1.385 174.719 176.117 -0.022 0.000 1.026 145 I CA -0.541 60.752 61.300 -0.012 0.000 1.078 145 I CB 1.841 39.838 38.000 -0.006 0.000 1.249 145 I HN 0.447 nan 8.210 nan 0.000 0.429 146 L N 7.509 128.708 121.223 -0.040 0.000 2.354 146 L HA 0.654 5.000 4.340 0.010 0.000 0.264 146 L C -2.471 174.362 176.870 -0.062 0.000 1.008 146 L CA -1.792 53.017 54.840 -0.052 0.000 0.819 146 L CB 1.252 43.264 42.059 -0.078 0.000 1.339 146 L HN 0.273 nan 8.230 nan 0.000 0.420 147 P HA 0.197 nan 4.420 nan 0.000 0.269 147 P C -0.051 177.189 177.300 -0.100 0.000 1.209 147 P CA -0.241 62.832 63.100 -0.045 0.000 0.776 147 P CB 0.503 32.192 31.700 -0.019 0.000 0.876 148 G N 0.973 109.728 108.800 -0.076 0.000 2.651 148 G HA2 0.113 4.079 3.960 0.010 0.000 0.260 148 G HA3 0.113 4.079 3.960 0.010 0.000 0.260 148 G C 0.417 175.271 174.900 -0.076 0.000 1.216 148 G CA -0.495 44.525 45.100 -0.134 0.000 0.913 148 G HN 0.362 nan 8.290 nan 0.000 0.535 149 F N -0.789 119.213 119.950 0.086 0.000 2.102 149 F HA -0.041 4.492 4.527 0.010 0.000 0.298 149 F C 2.202 178.065 175.800 0.104 0.000 1.105 149 F CA 1.484 59.532 58.000 0.081 0.000 1.239 149 F CB -0.274 38.776 39.000 0.083 0.000 0.991 149 F HN 0.431 nan 8.300 nan 0.000 0.474 150 F N 0.396 120.490 119.950 0.239 0.000 2.146 150 F HA -0.217 4.317 4.527 0.011 0.000 0.298 150 F C 2.494 178.382 175.800 0.147 0.000 1.096 150 F CA 1.393 59.491 58.000 0.163 0.000 1.275 150 F CB -0.419 38.651 39.000 0.117 0.000 1.008 150 F HN -0.077 nan 8.300 nan 0.000 0.480 151 M N -0.337 119.371 119.600 0.179 0.000 2.144 151 M HA -0.292 4.194 4.480 0.010 0.000 0.260 151 M C 2.021 178.337 176.300 0.028 0.000 1.067 151 M CA 1.930 57.287 55.300 0.095 0.000 1.095 151 M CB -0.167 32.486 32.600 0.088 0.000 1.365 151 M HN 0.275 nan 8.290 nan 0.000 0.406 152 M N -0.393 119.221 119.600 0.024 0.000 2.077 152 M HA -0.151 4.335 4.480 0.010 0.000 0.261 152 M C 2.165 178.454 176.300 -0.017 0.000 1.070 152 M CA 1.892 57.203 55.300 0.018 0.000 1.125 152 M CB -0.651 31.978 32.600 0.048 0.000 1.339 152 M HN 0.442 nan 8.290 nan 0.000 0.409 153 V N -2.519 117.356 119.914 -0.066 0.000 2.515 153 V HA -0.253 3.874 4.120 0.010 0.000 0.250 153 V C 2.326 178.335 176.094 -0.142 0.000 1.058 153 V CA 2.026 64.267 62.300 -0.100 0.000 1.064 153 V CB -1.433 30.322 31.823 -0.113 0.000 0.675 153 V HN 0.525 nan 8.190 nan 0.000 0.461 154 H N 1.841 120.667 119.070 -0.407 0.000 2.389 154 H HA -0.127 4.435 4.556 0.010 0.000 0.299 154 H C 2.517 177.825 175.328 -0.033 0.000 1.081 154 H CA 2.136 58.024 56.048 -0.267 0.000 1.345 154 H CB 0.023 29.530 29.762 -0.424 0.000 1.393 154 H HN 0.691 nan 8.280 nan 0.000 0.520 155 S N 0.453 116.138 115.700 -0.025 0.000 2.382 155 S HA -0.113 4.363 4.470 0.010 0.000 0.228 155 S C 2.425 176.984 174.600 -0.070 0.000 1.027 155 S CA 1.065 59.239 58.200 -0.044 0.000 0.991 155 S CB -0.767 62.439 63.200 0.011 0.000 0.823 155 S HN 0.388 nan 8.310 nan 0.000 0.469 156 L N -0.345 120.860 121.223 -0.030 0.000 2.093 156 L HA 0.057 4.403 4.340 0.010 0.000 0.208 156 L C 2.520 179.399 176.870 0.015 0.000 1.085 156 L CA 1.504 56.341 54.840 -0.005 0.000 0.755 156 L CB -0.588 41.483 42.059 0.021 0.000 0.904 156 L HN 0.328 nan 8.230 nan 0.000 0.435 157 F N 0.820 120.677 119.950 -0.155 0.000 2.075 157 F HA -0.172 4.360 4.527 0.009 0.000 0.297 157 F C 2.626 178.319 175.800 -0.178 0.000 1.113 157 F CA 1.507 59.414 58.000 -0.156 0.000 1.218 157 F CB -0.246 38.648 39.000 -0.177 0.000 0.984 157 F HN -0.129 nan 8.300 nan 0.000 0.472 158 R N 0.308 120.503 120.500 -0.507 0.000 2.148 158 R HA 0.076 4.422 4.340 0.010 0.000 0.223 158 R C 2.203 178.309 176.300 -0.322 0.000 1.088 158 R CA 0.982 56.738 56.100 -0.574 0.000 0.985 158 R CB -1.558 28.435 30.300 -0.512 0.000 0.880 158 R HN 0.453 nan 8.270 nan 0.000 0.451 159 G N 0.439 109.113 108.800 -0.210 0.000 3.088 159 G HA2 -0.014 3.952 3.960 0.010 0.000 0.217 159 G HA3 -0.014 3.952 3.960 0.010 0.000 0.217 159 G C 0.208 175.049 174.900 -0.099 0.000 1.159 159 G CA 0.444 45.468 45.100 -0.126 0.000 0.760 159 G HN 0.358 nan 8.290 nan 0.000 0.550 160 T N -4.609 109.876 114.554 -0.114 0.000 2.896 160 T HA 0.658 5.014 4.350 0.010 0.000 0.297 160 T C 1.078 175.727 174.700 -0.084 0.000 1.108 160 T CA 0.224 62.280 62.100 -0.072 0.000 1.004 160 T CB 1.829 70.677 68.868 -0.033 0.000 1.159 160 T HN 0.110 nan 8.240 nan 0.000 0.499 161 A N 1.115 123.903 122.820 -0.053 0.000 1.897 161 A HA 0.147 4.473 4.320 0.010 0.000 0.215 161 A C 2.058 179.633 177.584 -0.015 0.000 1.181 161 A CA 0.927 52.938 52.037 -0.044 0.000 0.620 161 A CB -0.558 18.424 19.000 -0.029 0.000 0.821 161 A HN 0.858 nan 8.150 nan 0.000 0.443 162 K N -0.799 119.603 120.400 0.003 0.000 2.356 162 K HA 0.303 4.629 4.320 0.010 0.000 0.195 162 K C -0.243 176.388 176.600 0.052 0.000 1.037 162 K CA -0.132 56.170 56.287 0.024 0.000 1.014 162 K CB 0.090 32.599 32.500 0.016 0.000 0.815 162 K HN 0.351 nan 8.250 nan 0.000 0.507 163 L N 3.876 125.138 121.223 0.064 0.000 2.331 163 L HA 0.227 4.573 4.340 0.010 0.000 0.278 163 L C -2.026 174.965 176.870 0.202 0.000 1.106 163 L CA -2.022 52.876 54.840 0.097 0.000 0.824 163 L CB 0.280 42.385 42.059 0.077 0.000 1.142 163 L HN -0.052 nan 8.230 nan 0.000 0.443 164 P HA 0.141 nan 4.420 nan 0.000 0.278 164 P C -0.923 176.339 177.300 -0.062 0.000 1.266 164 P CA -0.754 62.393 63.100 0.078 0.000 0.807 164 P CB 1.312 33.010 31.700 -0.005 0.000 1.094 165 L N 1.391 122.326 121.223 -0.480 0.000 2.278 165 L HA 0.233 4.579 4.340 0.010 0.000 0.287 165 L C -0.591 176.153 176.870 -0.211 0.000 1.072 165 L CA -0.232 54.315 54.840 -0.488 0.000 0.819 165 L CB 0.112 41.637 42.059 -0.890 0.000 1.176 165 L HN 0.028 nan 8.230 nan 0.000 0.435 166 V N 4.894 124.747 119.914 -0.102 0.000 2.612 166 V HA 0.320 4.446 4.120 0.010 0.000 0.301 166 V C 0.308 176.404 176.094 0.003 0.000 1.046 166 V CA -0.873 61.406 62.300 -0.035 0.000 0.946 166 V CB 1.591 33.412 31.823 -0.004 0.000 1.003 166 V HN 0.778 nan 8.190 nan 0.000 0.459 167 E N 2.335 122.546 120.200 0.019 0.000 2.384 167 E HA 0.153 4.509 4.350 0.010 0.000 0.266 167 E C -0.895 175.725 176.600 0.032 0.000 1.012 167 E CA -0.427 55.999 56.400 0.043 0.000 0.901 167 E CB 1.279 30.994 29.700 0.024 0.000 0.967 167 E HN 0.474 nan 8.360 nan 0.000 0.435 168 V N 6.184 126.126 119.914 0.047 0.000 2.370 168 V HA 0.137 4.263 4.120 0.010 0.000 0.257 168 V C 0.230 176.268 176.094 -0.092 0.000 1.064 168 V CA 0.412 62.702 62.300 -0.017 0.000 0.975 168 V CB -0.096 31.738 31.823 0.018 0.000 1.067 168 V HN 0.554 nan 8.190 nan 0.000 0.485 169 K N 6.913 127.248 120.400 -0.108 0.000 2.550 169 K HA 0.492 4.818 4.320 0.010 0.000 0.252 169 K C -3.103 173.414 176.600 -0.138 0.000 0.943 169 K CA -1.709 54.509 56.287 -0.115 0.000 0.806 169 K CB 2.978 35.447 32.500 -0.052 0.000 1.289 169 K HN 0.254 nan 8.250 nan 0.000 0.435 170 P HA 0.033 nan 4.420 nan 0.000 0.268 170 P C -1.118 176.039 177.300 -0.237 0.000 1.208 170 P CA -0.245 62.728 63.100 -0.211 0.000 0.777 170 P CB 0.751 32.326 31.700 -0.208 0.000 0.875 171 A N 2.105 124.699 122.820 -0.377 0.000 2.331 171 A HA 0.319 4.645 4.320 0.010 0.000 0.283 171 A C 0.472 177.631 177.584 -0.708 0.000 1.142 171 A CA -0.347 51.192 52.037 -0.829 0.000 0.812 171 A CB -0.036 18.249 19.000 -1.192 0.000 1.074 171 A HN 0.613 nan 8.150 nan 0.000 0.497 172 D N 0.791 120.796 120.400 -0.658 0.000 2.525 172 D HA 0.283 4.929 4.640 0.010 0.000 0.229 172 D C -0.427 175.797 176.300 -0.127 0.000 1.202 172 D CA -0.108 53.732 54.000 -0.266 0.000 0.828 172 D CB -0.595 40.167 40.800 -0.064 0.000 1.008 172 D HN 0.305 nan 8.370 nan 0.000 0.493 173 F N -3.065 116.889 119.950 0.008 0.000 2.629 173 F HA 0.555 5.088 4.527 0.010 0.000 0.316 173 F C 0.747 176.565 175.800 0.030 0.000 1.081 173 F CA -1.524 56.485 58.000 0.015 0.000 0.954 173 F CB 0.899 39.905 39.000 0.011 0.000 1.337 173 F HN -0.310 nan 8.300 nan 0.000 0.474 174 V N 0.481 120.554 119.914 0.264 0.000 2.599 174 V HA 0.077 4.203 4.120 0.010 0.000 0.245 174 V C 0.269 176.490 176.094 0.212 0.000 1.046 174 V CA 1.189 63.591 62.300 0.171 0.000 1.065 174 V CB 0.601 32.493 31.823 0.114 0.000 0.703 174 V HN 0.665 nan 8.190 nan 0.000 0.464 175 V N -2.477 117.597 119.914 0.266 0.000 2.925 175 V HA 0.916 5.042 4.120 0.010 0.000 0.311 175 V C 0.031 176.250 176.094 0.209 0.000 1.104 175 V CA -0.524 61.910 62.300 0.222 0.000 0.954 175 V CB 1.070 32.955 31.823 0.102 0.000 1.022 175 V HN 0.149 nan 8.190 nan 0.000 0.427 176 G N 1.849 110.746 108.800 0.162 0.000 2.442 176 G HA2 0.452 4.418 3.960 0.010 0.000 0.249 176 G HA3 0.452 4.418 3.960 0.010 0.000 0.249 176 G C 0.326 175.126 174.900 -0.166 0.000 1.263 176 G CA -0.491 44.538 45.100 -0.117 0.000 0.846 176 G HN 0.773 nan 8.290 nan 0.000 0.555 177 K N 0.382 120.608 120.400 -0.290 0.000 2.358 177 K HA 0.150 4.476 4.320 0.010 0.000 0.200 177 K C -0.096 176.427 176.600 -0.128 0.000 1.030 177 K CA 0.243 56.421 56.287 -0.182 0.000 1.097 177 K CB 0.793 33.171 32.500 -0.204 0.000 0.862 177 K HN 0.825 nan 8.250 nan 0.000 0.534 178 D N -2.709 117.616 120.400 -0.126 0.000 2.643 178 D HA 0.121 4.767 4.640 0.010 0.000 0.283 178 D C 0.695 176.971 176.300 -0.041 0.000 1.242 178 D CA -0.568 53.390 54.000 -0.070 0.000 0.863 178 D CB 0.300 41.059 40.800 -0.068 0.000 1.382 178 D HN -0.292 nan 8.370 nan 0.000 0.444 179 T N -0.292 114.252 114.554 -0.017 0.000 2.684 179 T HA -0.148 4.208 4.350 0.010 0.000 0.267 179 T C 1.329 176.040 174.700 0.019 0.000 1.036 179 T CA 1.809 63.912 62.100 0.005 0.000 1.148 179 T CB -0.289 68.585 68.868 0.011 0.000 0.863 179 T HN 0.476 nan 8.240 nan 0.000 0.436 180 E N 0.993 121.200 120.200 0.012 0.000 2.077 180 E HA -0.163 4.193 4.350 0.010 0.000 0.193 180 E C 2.365 179.007 176.600 0.070 0.000 0.989 180 E CA 1.050 57.468 56.400 0.030 0.000 0.800 180 E CB -0.179 29.532 29.700 0.017 0.000 0.746 180 E HN 0.611 nan 8.360 nan 0.000 0.452 181 E N 0.702 120.931 120.200 0.049 0.000 2.118 181 E HA -0.184 4.172 4.350 0.010 0.000 0.195 181 E C 1.886 178.625 176.600 0.232 0.000 0.992 181 E CA 0.957 57.439 56.400 0.136 0.000 0.804 181 E CB -0.081 29.444 29.700 -0.291 0.000 0.741 181 E HN 0.157 nan 8.360 nan 0.000 0.458 182 N N 0.476 119.242 118.700 0.110 0.000 2.120 182 N HA -0.121 4.625 4.740 0.010 0.000 0.188 182 N C 1.725 177.309 175.510 0.123 0.000 1.024 182 N CA 0.957 54.080 53.050 0.120 0.000 0.852 182 N CB -0.026 38.500 38.487 0.064 0.000 1.003 182 N HN 0.128 nan 8.380 nan 0.000 0.424 183 I N 0.228 120.856 120.570 0.097 0.000 2.286 183 I HA -0.169 4.007 4.170 0.010 0.000 0.245 183 I C 2.073 178.243 176.117 0.088 0.000 1.104 183 I CA 0.809 62.157 61.300 0.080 0.000 1.397 183 I CB -0.085 37.948 38.000 0.056 0.000 1.072 183 I HN 0.077 nan 8.210 nan 0.000 0.417 184 R N 0.288 120.851 120.500 0.106 0.000 2.081 184 R HA -0.194 4.152 4.340 0.010 0.000 0.235 184 R C 2.264 178.590 176.300 0.042 0.000 1.131 184 R CA 1.341 57.484 56.100 0.071 0.000 0.960 184 R CB -0.556 29.800 30.300 0.092 0.000 0.856 184 R HN 0.214 nan 8.270 nan 0.000 0.436 185 L N 0.383 121.663 121.223 0.094 0.000 2.017 185 L HA -0.030 4.316 4.340 0.010 0.000 0.208 185 L C 2.103 179.022 176.870 0.081 0.000 1.073 185 L CA 2.251 57.122 54.840 0.052 0.000 0.745 185 L CB -1.034 41.120 42.059 0.159 0.000 0.894 185 L HN 0.192 nan 8.230 nan 0.000 0.432 186 G N -1.311 107.550 108.800 0.102 0.000 2.402 186 G HA2 -0.147 3.819 3.960 0.010 0.000 0.216 186 G HA3 -0.147 3.819 3.960 0.010 0.000 0.216 186 G C 1.436 176.399 174.900 0.105 0.000 1.162 186 G CA 1.050 46.211 45.100 0.102 0.000 0.777 186 G HN 0.337 nan 8.290 nan 0.000 0.539 187 V N 0.030 120.006 119.914 0.105 0.000 2.331 187 V HA -0.056 4.071 4.120 0.010 0.000 0.242 187 V C 2.893 179.121 176.094 0.223 0.000 1.034 187 V CA 1.244 63.630 62.300 0.144 0.000 1.027 187 V CB 0.078 31.985 31.823 0.140 0.000 0.667 187 V HN 0.228 nan 8.190 nan 0.000 0.457 188 V N 0.573 120.571 119.914 0.140 0.000 2.256 188 V HA -0.162 3.964 4.120 0.010 0.000 0.240 188 V C 2.110 178.236 176.094 0.054 0.000 1.036 188 V CA 2.106 64.458 62.300 0.087 0.000 1.008 188 V CB -0.931 30.787 31.823 -0.175 0.000 0.648 188 V HN 0.536 nan 8.190 nan 0.000 0.453 189 N N 0.853 119.510 118.700 -0.072 0.000 2.120 189 N HA -0.145 4.601 4.740 0.010 0.000 0.188 189 N C 1.907 177.312 175.510 -0.175 0.000 1.024 189 N CA 1.523 54.442 53.050 -0.218 0.000 0.852 189 N CB -0.349 38.003 38.487 -0.225 0.000 1.003 189 N HN 0.549 nan 8.380 nan 0.000 0.424 190 G N 0.821 109.663 108.800 0.069 0.000 2.418 190 G HA2 -0.210 3.756 3.960 0.010 0.000 0.217 190 G HA3 -0.210 3.756 3.960 0.010 0.000 0.217 190 G C 1.721 176.714 174.900 0.154 0.000 1.158 190 G CA 0.715 45.935 45.100 0.201 0.000 0.771 190 G HN 0.219 nan 8.290 nan 0.000 0.545 191 S N -0.111 115.667 115.700 0.130 0.000 2.383 191 S HA -0.084 4.392 4.470 0.010 0.000 0.227 191 S C 2.510 177.154 174.600 0.073 0.000 1.026 191 S CA 1.000 59.250 58.200 0.084 0.000 0.981 191 S CB -0.173 63.042 63.200 0.025 0.000 0.818 191 S HN 0.190 nan 8.310 nan 0.000 0.472 192 V N 0.774 120.731 119.914 0.071 0.000 2.287 192 V HA -0.233 3.893 4.120 0.010 0.000 0.248 192 V C 1.832 177.931 176.094 0.009 0.000 1.053 192 V CA 1.737 64.035 62.300 -0.004 0.000 1.027 192 V CB -0.895 30.857 31.823 -0.119 0.000 0.646 192 V HN 0.566 nan 8.190 nan 0.000 0.447 193 Y N 0.237 120.565 120.300 0.047 0.000 2.207 193 Y HA -0.244 4.312 4.550 0.010 0.000 0.287 193 Y C 2.545 178.459 175.900 0.023 0.000 1.156 193 Y CA 0.939 59.056 58.100 0.029 0.000 1.182 193 Y CB -0.439 38.035 38.460 0.023 0.000 0.979 193 Y HN 0.254 nan 8.280 nan 0.000 0.521 194 A N 0.374 123.302 122.820 0.180 0.000 1.877 194 A HA -0.174 4.152 4.320 0.010 0.000 0.216 194 A C 2.176 179.799 177.584 0.065 0.000 1.186 194 A CA 1.540 53.635 52.037 0.097 0.000 0.620 194 A CB -1.070 17.965 19.000 0.059 0.000 0.822 194 A HN 0.457 nan 8.150 nan 0.000 0.443 195 L N -0.649 120.605 121.223 0.051 0.000 2.012 195 L HA -0.231 4.115 4.340 0.010 0.000 0.210 195 L C 2.631 179.531 176.870 0.050 0.000 1.073 195 L CA 1.782 56.642 54.840 0.034 0.000 0.748 195 L CB -0.678 41.395 42.059 0.023 0.000 0.891 195 L HN 0.472 nan 8.230 nan 0.000 0.431 196 E N -0.063 120.182 120.200 0.077 0.000 2.118 196 E HA -0.202 4.154 4.350 0.010 0.000 0.195 196 E C 2.199 178.843 176.600 0.073 0.000 0.992 196 E CA 1.117 57.568 56.400 0.085 0.000 0.804 196 E CB -0.310 29.466 29.700 0.127 0.000 0.741 196 E HN 0.602 nan 8.360 nan 0.000 0.458 197 G N 1.118 109.963 108.800 0.075 0.000 2.402 197 G HA2 -0.204 3.762 3.960 0.010 0.000 0.216 197 G HA3 -0.204 3.762 3.960 0.010 0.000 0.216 197 G C 1.597 176.518 174.900 0.036 0.000 1.162 197 G CA 0.385 45.514 45.100 0.050 0.000 0.777 197 G HN 0.107 nan 8.290 nan 0.000 0.539 198 I N 0.480 121.070 120.570 0.034 0.000 2.226 198 I HA -0.127 4.050 4.170 0.010 0.000 0.245 198 I C 2.646 178.778 176.117 0.025 0.000 1.100 198 I CA 0.786 62.100 61.300 0.024 0.000 1.374 198 I CB -0.179 37.830 38.000 0.015 0.000 1.057 198 I HN 0.141 nan 8.210 nan 0.000 0.413 199 I N 0.649 121.235 120.570 0.027 0.000 2.179 199 I HA -0.226 3.950 4.170 0.010 0.000 0.242 199 I C 2.716 178.854 176.117 0.035 0.000 1.088 199 I CA 1.678 62.994 61.300 0.027 0.000 1.357 199 I CB -0.960 37.058 38.000 0.029 0.000 1.051 199 I HN 0.266 nan 8.210 nan 0.000 0.409 200 G N 0.713 109.535 108.800 0.037 0.000 2.476 200 G HA2 -0.350 3.616 3.960 0.010 0.000 0.218 200 G HA3 -0.350 3.616 3.960 0.010 0.000 0.218 200 G C 1.735 176.654 174.900 0.032 0.000 1.164 200 G CA 1.105 46.226 45.100 0.034 0.000 0.768 200 G HN 0.197 nan 8.290 nan 0.000 0.560 201 R N 0.635 121.153 120.500 0.030 0.000 2.092 201 R HA 0.134 4.480 4.340 0.010 0.000 0.231 201 R C 2.501 178.830 176.300 0.048 0.000 1.119 201 R CA 0.995 57.111 56.100 0.027 0.000 0.970 201 R CB -0.743 29.570 30.300 0.021 0.000 0.864 201 R HN 0.459 nan 8.270 nan 0.000 0.440 202 I N 0.582 121.195 120.570 0.071 0.000 2.163 202 I HA -0.303 3.873 4.170 0.010 0.000 0.243 202 I C 2.025 178.244 176.117 0.171 0.000 1.085 202 I CA 1.611 62.998 61.300 0.145 0.000 1.347 202 I CB -0.217 37.837 38.000 0.090 0.000 1.044 202 I HN 0.169 nan 8.210 nan 0.000 0.408 203 K N 0.479 120.936 120.400 0.096 0.000 2.209 203 K HA -0.182 4.144 4.320 0.010 0.000 0.204 203 K C 1.862 178.492 176.600 0.050 0.000 1.048 203 K CA 1.182 57.517 56.287 0.080 0.000 0.940 203 K CB -0.130 32.401 32.500 0.052 0.000 0.729 203 K HN 0.428 nan 8.250 nan 0.000 0.451 204 E N 0.251 120.467 120.200 0.026 0.000 2.204 204 E HA -0.121 4.235 4.350 0.010 0.000 0.194 204 E C 1.818 178.385 176.600 -0.055 0.000 0.989 204 E CA 0.863 57.257 56.400 -0.009 0.000 0.824 204 E CB 0.223 29.916 29.700 -0.012 0.000 0.756 204 E HN 0.060 nan 8.360 nan 0.000 0.477 205 V N -0.511 119.348 119.914 -0.092 0.000 2.575 205 V HA -0.115 4.011 4.120 0.010 0.000 0.242 205 V C 1.107 176.968 176.094 -0.388 0.000 1.045 205 V CA 1.231 63.350 62.300 -0.300 0.000 1.065 205 V CB -0.135 31.402 31.823 -0.476 0.000 0.717 205 V HN 0.245 nan 8.190 nan 0.000 0.467 206 Y N 0.130 120.420 120.300 -0.016 0.000 2.445 206 Y HA 0.568 5.124 4.550 0.010 0.000 0.247 206 Y C 1.325 177.221 175.900 -0.007 0.000 1.129 206 Y CA 0.440 58.531 58.100 -0.015 0.000 1.251 206 Y CB 0.714 39.160 38.460 -0.023 0.000 1.176 206 Y HN 0.332 nan 8.280 nan 0.000 0.522 207 G N 0.798 109.662 108.800 0.108 0.000 2.685 207 G HA2 -0.280 3.686 3.960 0.010 0.000 0.387 207 G HA3 -0.280 3.686 3.960 0.010 0.000 0.387 207 G C -1.103 173.840 174.900 0.072 0.000 1.324 207 G CA -0.499 44.644 45.100 0.071 0.000 0.878 207 G HN 0.169 nan 8.290 nan 0.000 0.527 208 D N 0.711 121.142 120.400 0.052 0.000 2.545 208 D HA 0.399 5.045 4.640 0.010 0.000 0.227 208 D C 1.190 177.519 176.300 0.048 0.000 1.150 208 D CA -0.030 53.997 54.000 0.045 0.000 1.046 208 D CB -0.619 40.201 40.800 0.034 0.000 1.098 208 D HN 0.557 nan 8.370 nan 0.000 0.502 209 L N 3.370 124.621 121.223 0.048 0.000 2.417 209 L HA 0.364 4.710 4.340 0.010 0.000 0.268 209 L C -1.622 175.277 176.870 0.048 0.000 1.158 209 L CA -1.910 52.957 54.840 0.045 0.000 0.819 209 L CB 0.459 42.523 42.059 0.009 0.000 1.112 209 L HN 0.219 nan 8.230 nan 0.000 0.458 210 P HA 0.050 nan 4.420 nan 0.000 0.268 210 P C -0.773 176.567 177.300 0.067 0.000 1.205 210 P CA -0.103 63.056 63.100 0.099 0.000 0.771 210 P CB 0.897 32.703 31.700 0.177 0.000 0.858 211 V N 4.383 124.335 119.914 0.064 0.000 2.398 211 V HA 0.251 4.377 4.120 0.010 0.000 0.286 211 V C 0.431 176.575 176.094 0.083 0.000 1.026 211 V CA -0.704 61.626 62.300 0.049 0.000 0.868 211 V CB 1.891 33.756 31.823 0.070 0.000 0.982 211 V HN 0.385 nan 8.190 nan 0.000 0.443 212 V N 7.229 127.161 119.914 0.030 0.000 2.435 212 V HA 0.652 4.778 4.120 0.010 0.000 0.290 212 V C -0.822 175.264 176.094 -0.014 0.000 1.030 212 V CA -0.593 61.712 62.300 0.008 0.000 0.881 212 V CB 1.685 33.499 31.823 -0.015 0.000 0.983 212 V HN 0.717 nan 8.190 nan 0.000 0.445 213 L N 6.362 127.565 121.223 -0.033 0.000 2.317 213 L HA 0.873 5.219 4.340 0.010 0.000 0.281 213 L C -0.081 176.713 176.870 -0.126 0.000 1.024 213 L CA 0.817 55.633 54.840 -0.040 0.000 0.810 213 L CB 1.730 43.765 42.059 -0.041 0.000 1.240 213 L HN 0.927 nan 8.230 nan 0.000 0.427 214 T N 2.422 116.916 114.554 -0.100 0.000 2.731 214 T HA 0.842 5.199 4.350 0.010 0.000 0.300 214 T C -0.807 173.853 174.700 -0.067 0.000 1.283 214 T CA -0.027 61.968 62.100 -0.175 0.000 1.005 214 T CB 1.194 69.967 68.868 -0.157 0.000 1.420 214 T HN 1.407 nan 8.240 nan 0.000 0.503 215 G N -0.552 108.202 108.800 -0.076 0.000 2.576 215 G HA2 0.288 4.255 3.960 0.010 0.000 0.686 215 G HA3 0.288 4.255 3.960 0.010 0.000 0.686 215 G C 0.736 175.648 174.900 0.021 0.000 1.242 215 G CA 0.053 45.144 45.100 -0.015 0.000 0.819 215 G HN 1.323 nan 8.290 nan 0.000 0.655 216 G N -0.882 107.935 108.800 0.028 0.000 2.470 216 G HA2 0.015 3.981 3.960 0.010 0.000 0.220 216 G HA3 0.015 3.981 3.960 0.010 0.000 0.220 216 G C 1.210 176.155 174.900 0.074 0.000 1.121 216 G CA 1.601 46.721 45.100 0.034 0.000 0.766 216 G HN 0.775 nan 8.290 nan 0.000 0.553 217 Q N 0.147 120.024 119.800 0.129 0.000 2.219 217 Q HA 0.116 4.462 4.340 0.010 0.000 0.209 217 Q C 2.286 178.424 176.000 0.230 0.000 0.854 217 Q CA 0.395 56.318 55.803 0.200 0.000 0.960 217 Q CB 0.688 29.630 28.738 0.341 0.000 1.116 217 Q HN 0.568 nan 8.270 nan 0.000 0.500 218 S N 0.189 116.007 115.700 0.196 0.000 2.446 218 S HA -0.074 4.402 4.470 0.010 0.000 0.225 218 S C 1.828 176.529 174.600 0.167 0.000 1.016 218 S CA 0.473 58.807 58.200 0.223 0.000 0.943 218 S CB 0.050 63.396 63.200 0.244 0.000 0.786 218 S HN 0.177 nan 8.310 nan 0.000 0.508 219 K N 1.696 122.189 120.400 0.154 0.000 2.103 219 K HA -0.061 4.265 4.320 0.010 0.000 0.207 219 K C 2.155 178.698 176.600 -0.095 0.000 1.048 219 K CA 1.733 58.021 56.287 0.001 0.000 0.930 219 K CB -0.589 31.940 32.500 0.048 0.000 0.716 219 K HN 0.745 nan 8.250 nan 0.000 0.444 220 I N -1.363 119.165 120.570 -0.071 0.000 2.454 220 I HA -0.134 4.042 4.170 0.010 0.000 0.254 220 I C 1.478 177.498 176.117 -0.163 0.000 1.156 220 I CA 1.138 62.358 61.300 -0.133 0.000 1.433 220 I CB -0.269 37.622 38.000 -0.181 0.000 1.082 220 I HN -0.055 nan 8.210 nan 0.000 0.432 221 V N -1.129 118.708 119.914 -0.129 0.000 3.380 221 V HA 0.197 4.323 4.120 0.010 0.000 0.307 221 V C 2.122 178.173 176.094 -0.072 0.000 1.434 221 V CA 0.174 62.412 62.300 -0.104 0.000 1.075 221 V CB -0.492 31.302 31.823 -0.048 0.000 0.954 221 V HN 0.459 nan 8.190 nan 0.000 0.444 222 K N 0.462 120.783 120.400 -0.131 0.000 2.152 222 K HA -0.168 4.158 4.320 0.010 0.000 0.206 222 K C 1.142 177.728 176.600 -0.024 0.000 1.048 222 K CA 2.132 58.309 56.287 -0.183 0.000 0.933 222 K CB -0.380 31.805 32.500 -0.526 0.000 0.721 222 K HN 0.405 nan 8.250 nan 0.000 0.447 223 D N 0.407 120.776 120.400 -0.052 0.000 2.349 223 D HA 0.026 4.672 4.640 0.010 0.000 0.224 223 D C 1.543 177.835 176.300 -0.014 0.000 1.029 223 D CA 0.777 54.767 54.000 -0.016 0.000 0.879 223 D CB 0.162 40.929 40.800 -0.054 0.000 0.906 223 D HN 0.416 nan 8.370 nan 0.000 0.528 224 M N -0.408 119.180 119.600 -0.021 0.000 2.516 224 M HA 0.168 4.654 4.480 0.010 0.000 0.259 224 M C 0.512 176.812 176.300 0.000 0.000 1.146 224 M CA 0.351 55.627 55.300 -0.039 0.000 1.122 224 M CB 1.046 33.594 32.600 -0.087 0.000 1.341 224 M HN -0.200 nan 8.290 nan 0.000 0.478 225 I N 0.803 121.409 120.570 0.061 0.000 2.377 225 I HA 0.191 4.367 4.170 0.010 0.000 0.293 225 I C 0.229 176.457 176.117 0.185 0.000 0.987 225 I CA -0.600 60.761 61.300 0.102 0.000 1.185 225 I CB 1.473 39.535 38.000 0.103 0.000 1.341 225 I HN -0.028 nan 8.210 nan 0.000 0.455 226 K N 6.803 127.265 120.400 0.104 0.000 2.416 226 K HA 0.184 4.510 4.320 0.010 0.000 0.283 226 K C -0.817 175.853 176.600 0.117 0.000 1.037 226 K CA 0.007 56.325 56.287 0.051 0.000 0.995 226 K CB 0.310 32.819 32.500 0.016 0.000 0.938 226 K HN 0.717 nan 8.250 nan 0.000 0.475 227 H N 1.346 120.429 119.070 0.021 0.000 3.037 227 H HA 0.206 4.768 4.556 0.010 0.000 0.355 227 H C -0.777 174.568 175.328 0.028 0.000 1.263 227 H CA -0.812 55.254 56.048 0.030 0.000 1.129 227 H CB 1.344 31.138 29.762 0.052 0.000 1.861 227 H HN 0.487 nan 8.280 nan 0.000 0.546 228 E N 1.294 121.546 120.200 0.088 0.000 2.389 228 E HA 0.344 4.700 4.350 0.010 0.000 0.199 228 E C -0.039 176.620 176.600 0.099 0.000 0.978 228 E CA 0.384 56.803 56.400 0.032 0.000 0.912 228 E CB 0.834 30.555 29.700 0.035 0.000 0.907 228 E HN 0.483 nan 8.360 nan 0.000 0.494 229 I N 0.335 121.008 120.570 0.171 0.000 2.499 229 I HA 0.286 4.462 4.170 0.010 0.000 0.288 229 I C -1.257 174.984 176.117 0.208 0.000 1.048 229 I CA -1.050 60.306 61.300 0.094 0.000 1.062 229 I CB 1.968 39.796 38.000 -0.287 0.000 1.238 229 I HN -0.169 nan 8.210 nan 0.000 0.426 230 F N 6.158 126.144 119.950 0.060 0.000 2.375 230 F HA 0.521 5.054 4.527 0.010 0.000 0.361 230 F C -0.640 175.146 175.800 -0.023 0.000 1.117 230 F CA -0.385 57.576 58.000 -0.066 0.000 1.037 230 F CB 0.788 39.743 39.000 -0.075 0.000 1.192 230 F HN 0.357 nan 8.300 nan 0.000 0.452 231 D N 5.351 125.403 120.400 -0.579 0.000 2.346 231 D HA 0.143 4.789 4.640 0.010 0.000 0.255 231 D C 0.449 176.448 176.300 -0.502 0.000 1.276 231 D CA -0.091 53.674 54.000 -0.392 0.000 0.941 231 D CB 0.804 41.546 40.800 -0.096 0.000 1.199 231 D HN 0.734 nan 8.370 nan 0.000 0.537 232 E N 0.933 120.756 120.200 -0.628 0.000 2.265 232 E HA -0.119 4.237 4.350 0.010 0.000 0.196 232 E C 0.279 176.722 176.600 -0.262 0.000 0.996 232 E CA 0.716 56.856 56.400 -0.433 0.000 0.832 232 E CB 0.440 29.950 29.700 -0.316 0.000 0.756 232 E HN 0.396 nan 8.360 nan 0.000 0.491 233 D N 0.185 120.440 120.400 -0.242 0.000 2.339 233 D HA -0.016 4.630 4.640 0.010 0.000 0.217 233 D C 1.594 177.746 176.300 -0.246 0.000 1.050 233 D CA -0.014 53.819 54.000 -0.279 0.000 0.856 233 D CB 0.255 40.830 40.800 -0.376 0.000 0.922 233 D HN 0.091 nan 8.370 nan 0.000 0.518 234 L N 0.874 122.012 121.223 -0.143 0.000 2.013 234 L HA -0.209 4.137 4.340 0.010 0.000 0.212 234 L C 2.088 178.935 176.870 -0.038 0.000 1.073 234 L CA 1.765 56.584 54.840 -0.036 0.000 0.753 234 L CB -0.794 41.276 42.059 0.018 0.000 0.890 234 L HN -0.050 nan 8.230 nan 0.000 0.432 235 T N -0.184 114.329 114.554 -0.070 0.000 2.708 235 T HA -0.141 4.215 4.350 0.010 0.000 0.266 235 T C 1.974 176.632 174.700 -0.070 0.000 1.037 235 T CA 1.560 63.628 62.100 -0.054 0.000 1.146 235 T CB -0.250 68.578 68.868 -0.067 0.000 0.865 235 T HN 0.170 nan 8.240 nan 0.000 0.435 236 I N 1.419 121.904 120.570 -0.142 0.000 2.226 236 I HA -0.110 4.066 4.170 0.010 0.000 0.245 236 I C 2.294 178.313 176.117 -0.164 0.000 1.100 236 I CA 1.448 62.653 61.300 -0.158 0.000 1.374 236 I CB -0.833 37.024 38.000 -0.237 0.000 1.057 236 I HN 0.308 nan 8.210 nan 0.000 0.413 237 K N 0.541 120.764 120.400 -0.296 0.000 2.063 237 K HA -0.152 4.174 4.320 0.010 0.000 0.208 237 K C 2.149 178.849 176.600 0.167 0.000 1.048 237 K CA 1.536 57.750 56.287 -0.122 0.000 0.928 237 K CB -0.552 31.908 32.500 -0.067 0.000 0.713 237 K HN 0.428 nan 8.250 nan 0.000 0.442 238 G N 0.713 109.608 108.800 0.157 0.000 2.422 238 G HA2 -0.199 3.767 3.960 0.010 0.000 0.218 238 G HA3 -0.199 3.767 3.960 0.010 0.000 0.218 238 G C 1.558 176.568 174.900 0.183 0.000 1.146 238 G CA 0.656 45.886 45.100 0.216 0.000 0.769 238 G HN 0.097 nan 8.290 nan 0.000 0.547 239 V N -0.097 119.878 119.914 0.103 0.000 2.343 239 V HA -0.219 3.907 4.120 0.010 0.000 0.247 239 V C 2.259 178.423 176.094 0.117 0.000 1.051 239 V CA 1.862 64.210 62.300 0.080 0.000 1.036 239 V CB -0.736 31.111 31.823 0.040 0.000 0.654 239 V HN 0.503 nan 8.190 nan 0.000 0.451 240 Y N 0.434 120.775 120.300 0.068 0.000 2.114 240 Y HA -0.280 4.276 4.550 0.010 0.000 0.284 240 Y C 2.800 178.686 175.900 -0.023 0.000 1.143 240 Y CA 2.202 60.340 58.100 0.064 0.000 1.135 240 Y CB -0.383 38.110 38.460 0.055 0.000 0.980 240 Y HN 0.323 nan 8.280 nan 0.000 0.499 241 H N -1.184 117.967 119.070 0.136 0.000 2.353 241 H HA -0.202 4.360 4.556 0.010 0.000 0.300 241 H C 2.175 177.451 175.328 -0.087 0.000 1.090 241 H CA 1.898 57.959 56.048 0.022 0.000 1.327 241 H CB -0.996 28.846 29.762 0.134 0.000 1.383 241 H HN 0.504 nan 8.280 nan 0.000 0.508 242 F N 0.946 120.883 119.950 -0.022 0.000 2.102 242 F HA -0.219 4.314 4.527 0.010 0.000 0.298 242 F C 2.467 178.113 175.800 -0.257 0.000 1.105 242 F CA 1.362 59.310 58.000 -0.087 0.000 1.239 242 F CB -0.472 38.496 39.000 -0.053 0.000 0.991 242 F HN 0.076 nan 8.300 nan 0.000 0.474 243 C N -0.606 118.481 119.300 -0.354 0.000 2.505 243 C HA 0.015 4.481 4.460 0.010 0.000 0.279 243 C C 1.899 176.227 174.990 -1.103 0.000 1.316 243 C CA 0.573 59.079 59.018 -0.853 0.000 1.720 243 C CB -1.251 25.727 27.740 -1.271 0.000 2.050 243 C HN 0.495 nan 8.230 nan 0.000 0.493 244 F N 0.048 119.671 119.950 -0.545 0.000 2.856 244 F HA 0.407 4.940 4.527 0.010 0.000 0.338 244 F C 1.076 176.482 175.800 -0.656 0.000 1.100 244 F CA -0.049 57.542 58.000 -0.681 0.000 1.150 244 F CB -0.520 37.791 39.000 -1.149 0.000 1.101 244 F HN 0.174 nan 8.300 nan 0.000 0.548 245 G N 0.000 108.553 108.800 -0.412 0.000 5.446 245 G HA2 0.000 3.966 3.960 0.010 0.000 0.244 245 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 245 G CA 0.000 45.018 45.100 -0.136 0.000 0.502 245 G HN 0.000 nan 8.290 nan 0.000 0.925