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 3caq_1_B DATA FIRST_RESID 3 DATA SEQUENCE LSAASHRIPL SDGNSIPIIG LGTYSEPKST PKGACATSVK VAIDTGYRHI DATA SEQUENCE DGAYIYQNEH EVGEAIREKI AEGKVRREDI FYCGKLWATN HVPEMVRPTL DATA SEQUENCE ERTLRVLQLD YVDLYIIEVP MAFKPGDEIY PRDENGKWLY HKSNLCATWE DATA SEQUENCE AMEACKDAGL VKSLGVSNFN RRQLELILNK PGLKHKPVSN QVECHPYFTQ DATA SEQUENCE PKLLKFCQQH DIVITAYSPL GTSRNPIWVN VSSPPLLKDA LLNSLGKRYN DATA SEQUENCE KTAAQIVLRF NIQRGVVVIP KSFNLERIKE NFQIFDFSLT EEEMKDIEAL DATA SEQUENCE NKNVRFVELL MWRDHPEYPF HDEY 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.814 176.870 -0.093 0.000 1.165 3 L CA 0.000 54.832 54.840 -0.013 0.000 0.813 3 L CB 0.000 42.135 42.059 0.126 0.000 0.961 4 S N 0.828 116.313 115.700 -0.359 0.000 2.651 4 S HA 0.794 5.264 4.470 0.000 0.000 0.279 4 S C 0.636 174.691 174.600 -0.910 0.000 1.148 4 S CA -0.101 57.822 58.200 -0.463 0.000 0.837 4 S CB 1.977 65.066 63.200 -0.185 0.000 1.138 4 S HN 0.733 nan 8.310 nan 0.000 0.478 5 A N 0.886 123.328 122.820 -0.630 0.000 1.940 5 A HA 0.196 4.516 4.320 0.000 0.000 0.219 5 A C 2.162 179.738 177.584 -0.014 0.000 1.176 5 A CA 2.021 53.822 52.037 -0.392 0.000 0.631 5 A CB -1.477 17.545 19.000 0.036 0.000 0.814 5 A HN 1.498 nan 8.150 nan 0.000 0.446 6 A N -1.927 120.864 122.820 -0.048 0.000 2.072 6 A HA 0.354 4.675 4.320 0.000 0.000 0.216 6 A C 1.256 178.788 177.584 -0.086 0.000 1.156 6 A CA 1.209 53.240 52.037 -0.010 0.000 0.701 6 A CB -0.133 18.860 19.000 -0.011 0.000 0.816 6 A HN 0.678 nan 8.150 nan 0.000 0.458 7 S N 0.576 116.189 115.700 -0.145 0.000 2.673 7 S HA 0.428 4.898 4.470 0.000 0.000 0.256 7 S C -0.633 173.838 174.600 -0.214 0.000 1.141 7 S CA -0.638 57.443 58.200 -0.199 0.000 1.109 7 S CB 0.076 63.203 63.200 -0.122 0.000 1.101 7 S HN 0.555 nan 8.310 nan 0.000 0.471 8 H N 2.742 121.685 119.070 -0.210 0.000 2.924 8 H HA 0.436 4.992 4.556 0.000 0.000 0.229 8 H C -0.414 174.871 175.328 -0.071 0.000 1.345 8 H CA -0.681 55.256 56.048 -0.185 0.000 1.044 8 H CB -0.237 29.334 29.762 -0.318 0.000 2.221 8 H HN 0.358 nan 8.280 nan 0.000 0.574 9 R N 1.804 122.222 120.500 -0.137 0.000 2.368 9 R HA 0.527 4.867 4.340 0.000 0.000 0.302 9 R C 0.237 176.505 176.300 -0.054 0.000 1.002 9 R CA -0.704 55.334 56.100 -0.102 0.000 0.929 9 R CB 2.088 32.314 30.300 -0.123 0.000 1.073 9 R HN 0.443 nan 8.270 nan 0.000 0.464 10 I N -0.105 120.437 120.570 -0.047 0.000 2.603 10 I HA 0.605 4.776 4.170 0.000 0.000 0.300 10 I C -2.393 173.704 176.117 -0.033 0.000 1.017 10 I CA -3.083 58.197 61.300 -0.033 0.000 1.098 10 I CB 2.147 40.134 38.000 -0.021 0.000 1.279 10 I HN 0.387 nan 8.210 nan 0.000 0.437 11 P HA 0.219 nan 4.420 nan 0.000 0.269 11 P C -1.079 176.222 177.300 0.001 0.000 1.209 11 P CA 0.023 63.118 63.100 -0.008 0.000 0.776 11 P CB 1.261 32.957 31.700 -0.007 0.000 0.876 12 L N 1.723 122.956 121.223 0.018 0.000 2.333 12 L HA 0.229 4.569 4.340 0.000 0.000 0.269 12 L C 1.896 178.786 176.870 0.034 0.000 1.010 12 L CA -0.555 54.305 54.840 0.034 0.000 0.818 12 L CB 1.698 43.795 42.059 0.062 0.000 1.306 12 L HN 0.362 nan 8.230 nan 0.000 0.430 13 S N -1.057 114.666 115.700 0.037 0.000 2.465 13 S HA -0.167 4.303 4.470 0.000 0.000 0.241 13 S C 0.920 175.548 174.600 0.047 0.000 1.000 13 S CA 1.169 59.391 58.200 0.037 0.000 0.964 13 S CB -0.450 62.772 63.200 0.038 0.000 0.763 13 S HN 0.829 nan 8.310 nan 0.000 0.512 14 D N -0.048 120.385 120.400 0.056 0.000 2.328 14 D HA 0.303 4.944 4.640 0.000 0.000 0.221 14 D C 1.361 177.685 176.300 0.040 0.000 1.072 14 D CA 0.481 54.516 54.000 0.059 0.000 0.850 14 D CB -0.441 40.398 40.800 0.066 0.000 0.922 14 D HN 0.534 nan 8.370 nan 0.000 0.516 15 G N -0.311 108.509 108.800 0.032 0.000 2.213 15 G HA2 -0.263 3.697 3.960 0.000 0.000 0.236 15 G HA3 -0.263 3.697 3.960 0.000 0.000 0.236 15 G C 0.303 175.216 174.900 0.023 0.000 0.991 15 G CA -0.130 44.983 45.100 0.022 0.000 0.629 15 G HN 0.398 nan 8.290 nan 0.000 0.517 16 N N 0.539 119.261 118.700 0.036 0.000 2.405 16 N HA 0.676 5.417 4.740 0.000 0.000 0.269 16 N C 0.355 175.899 175.510 0.058 0.000 1.249 16 N CA 0.615 53.697 53.050 0.054 0.000 0.974 16 N CB 1.379 39.914 38.487 0.081 0.000 1.204 16 N HN 0.754 nan 8.380 nan 0.000 0.565 17 S N -0.866 114.880 115.700 0.076 0.000 2.599 17 S HA 0.713 5.183 4.470 0.000 0.000 0.287 17 S C -0.631 173.955 174.600 -0.023 0.000 1.105 17 S CA -0.863 57.350 58.200 0.021 0.000 0.899 17 S CB 1.685 64.881 63.200 -0.006 0.000 1.100 17 S HN 0.535 nan 8.310 nan 0.000 0.482 18 I N 1.119 121.574 120.570 -0.192 0.000 2.569 18 I HA 0.511 4.681 4.170 0.000 0.000 0.290 18 I C -3.002 172.891 176.117 -0.373 0.000 1.088 18 I CA -2.812 58.130 61.300 -0.597 0.000 1.047 18 I CB 2.580 40.175 38.000 -0.676 0.000 1.237 18 I HN 0.445 nan 8.210 nan 0.000 0.421 19 P HA 0.124 nan 4.420 nan 0.000 0.267 19 P C 0.531 177.939 177.300 0.179 0.000 1.209 19 P CA 0.055 63.159 63.100 0.006 0.000 0.763 19 P CB 0.699 32.488 31.700 0.148 0.000 0.816 20 I N 4.417 125.144 120.570 0.261 0.000 2.657 20 I HA -0.062 4.109 4.170 0.000 0.000 0.261 20 I C 0.732 176.956 176.117 0.179 0.000 1.212 20 I CA 1.137 62.549 61.300 0.187 0.000 1.453 20 I CB -0.100 37.997 38.000 0.162 0.000 1.092 20 I HN 0.294 nan 8.210 nan 0.000 0.452 21 I N -0.529 120.191 120.570 0.250 0.000 2.647 21 I HA 0.657 4.827 4.170 0.000 0.000 0.295 21 I C -0.173 176.081 176.117 0.228 0.000 1.078 21 I CA -0.548 60.842 61.300 0.149 0.000 1.048 21 I CB 1.609 39.605 38.000 -0.007 0.000 1.239 21 I HN -0.013 nan 8.210 nan 0.000 0.421 22 G N 5.723 114.582 108.800 0.098 0.000 2.708 22 G HA2 0.539 4.499 3.960 0.000 0.000 0.289 22 G HA3 0.539 4.499 3.960 0.000 0.000 0.289 22 G C -2.241 172.785 174.900 0.210 0.000 1.416 22 G CA -0.757 44.355 45.100 0.020 0.000 0.829 22 G HN 0.559 nan 8.290 nan 0.000 0.480 23 L N 1.296 122.614 121.223 0.158 0.000 2.275 23 L HA 0.729 5.069 4.340 0.000 0.000 0.288 23 L C 0.804 177.727 176.870 0.088 0.000 1.046 23 L CA -0.191 54.677 54.840 0.048 0.000 0.805 23 L CB 0.977 42.937 42.059 -0.165 0.000 1.193 23 L HN 0.688 nan 8.230 nan 0.000 0.426 24 G N 1.893 110.749 108.800 0.094 0.000 2.444 24 G HA2 0.416 4.376 3.960 0.000 0.000 0.268 24 G HA3 0.416 4.376 3.960 0.000 0.000 0.268 24 G C 0.370 175.352 174.900 0.137 0.000 1.203 24 G CA 0.269 45.442 45.100 0.121 0.000 0.835 24 G HN 0.787 nan 8.290 nan 0.000 0.543 25 T N -1.669 113.008 114.554 0.205 0.000 3.200 25 T HA 0.175 4.525 4.350 0.000 0.000 0.284 25 T C -0.055 174.671 174.700 0.043 0.000 1.009 25 T CA -0.421 61.831 62.100 0.252 0.000 0.907 25 T CB -0.344 68.763 68.868 0.398 0.000 1.120 25 T HN 0.402 nan 8.240 nan 0.000 0.534 26 Y N 2.137 122.215 120.300 -0.370 0.000 2.319 26 Y HA 0.597 5.147 4.550 0.000 0.000 0.328 26 Y C -0.110 175.523 175.900 -0.445 0.000 1.133 26 Y CA -0.457 57.204 58.100 -0.731 0.000 1.265 26 Y CB 0.984 38.814 38.460 -1.050 0.000 1.218 26 Y HN 0.231 nan 8.280 nan 0.000 0.508 27 S N 4.619 119.488 115.700 -1.385 0.000 2.535 27 S HA 0.169 4.639 4.470 0.000 0.000 0.272 27 S C -1.487 172.626 174.600 -0.812 0.000 1.149 27 S CA -0.956 56.706 58.200 -0.896 0.000 0.888 27 S CB 0.872 63.769 63.200 -0.506 0.000 1.110 27 S HN 0.814 nan 8.310 nan 0.000 0.463 28 E N 4.027 123.997 120.200 -0.383 0.000 2.498 28 E HA 0.080 4.431 4.350 0.000 0.000 0.252 28 E C -1.737 174.814 176.600 -0.082 0.000 1.025 28 E CA -1.312 55.025 56.400 -0.105 0.000 0.938 28 E CB 0.619 30.396 29.700 0.129 0.000 0.947 28 E HN 0.252 nan 8.360 nan 0.000 0.478 29 P HA -0.255 nan 4.420 nan 0.000 0.212 29 P C 0.912 178.223 177.300 0.018 0.000 1.178 29 P CA 1.614 64.709 63.100 -0.009 0.000 0.915 29 P CB 0.086 31.799 31.700 0.022 0.000 0.788 30 K N 0.085 120.507 120.400 0.036 0.000 2.242 30 K HA -0.164 4.156 4.320 0.000 0.000 0.206 30 K C 1.099 177.717 176.600 0.030 0.000 1.045 30 K CA 1.994 58.304 56.287 0.038 0.000 0.930 30 K CB -0.377 32.152 32.500 0.049 0.000 0.726 30 K HN 0.226 nan 8.250 nan 0.000 0.462 31 S N -1.065 114.651 115.700 0.026 0.000 2.754 31 S HA 0.178 4.648 4.470 0.000 0.000 0.247 31 S C -0.519 174.093 174.600 0.020 0.000 1.031 31 S CA -0.844 57.368 58.200 0.021 0.000 1.014 31 S CB 0.918 64.129 63.200 0.019 0.000 0.918 31 S HN 0.055 nan 8.310 nan 0.000 0.519 32 T N 5.247 119.815 114.554 0.024 0.000 2.815 32 T HA 0.529 4.879 4.350 0.000 0.000 0.289 32 T C -2.800 171.924 174.700 0.041 0.000 1.000 32 T CA -1.166 60.964 62.100 0.049 0.000 0.958 32 T CB 1.663 70.573 68.868 0.070 0.000 0.944 32 T HN 0.238 nan 8.240 nan 0.000 0.442 33 P HA 0.259 nan 4.420 nan 0.000 0.269 33 P C -0.412 176.885 177.300 -0.005 0.000 1.209 33 P CA -0.600 62.507 63.100 0.012 0.000 0.776 33 P CB 0.732 32.434 31.700 0.004 0.000 0.876 34 K N 1.188 121.586 120.400 -0.004 0.000 2.448 34 K HA 0.342 4.662 4.320 0.000 0.000 0.278 34 K C 1.490 178.061 176.600 -0.048 0.000 1.009 34 K CA 1.508 57.789 56.287 -0.010 0.000 0.995 34 K CB -0.625 31.884 32.500 0.015 0.000 0.917 34 K HN 0.807 nan 8.250 nan 0.000 0.481 35 G N 1.481 110.227 108.800 -0.090 0.000 2.241 35 G HA2 -0.339 3.621 3.960 0.000 0.000 0.244 35 G HA3 -0.339 3.621 3.960 0.000 0.000 0.244 35 G C 1.147 175.925 174.900 -0.204 0.000 0.998 35 G CA 0.674 45.696 45.100 -0.129 0.000 0.621 35 G HN 0.678 nan 8.290 nan 0.000 0.519 36 A N -0.063 122.621 122.820 -0.226 0.000 1.883 36 A HA 0.019 4.339 4.320 0.000 0.000 0.217 36 A C 2.758 179.880 177.584 -0.771 0.000 1.186 36 A CA 2.716 54.538 52.037 -0.358 0.000 0.624 36 A CB -1.309 17.569 19.000 -0.203 0.000 0.822 36 A HN 1.579 nan 8.150 nan 0.000 0.444 37 C N -0.673 118.122 119.300 -0.842 0.000 2.413 37 C HA 0.030 4.490 4.460 0.000 0.000 0.276 37 C C 3.171 177.842 174.990 -0.531 0.000 1.236 37 C CA 1.421 59.859 59.018 -0.967 0.000 1.735 37 C CB -1.403 26.111 27.740 -0.376 0.000 2.031 37 C HN 0.691 nan 8.230 nan 0.000 0.474 38 A N -0.196 122.411 122.820 -0.355 0.000 1.865 38 A HA -0.166 4.154 4.320 0.000 0.000 0.217 38 A C 2.313 179.762 177.584 -0.224 0.000 1.191 38 A CA 2.796 54.687 52.037 -0.242 0.000 0.623 38 A CB -1.502 17.382 19.000 -0.193 0.000 0.826 38 A HN 0.646 nan 8.150 nan 0.000 0.444 39 T N 0.240 114.650 114.554 -0.241 0.000 2.684 39 T HA -0.139 4.211 4.350 0.000 0.000 0.267 39 T C 2.267 176.848 174.700 -0.198 0.000 1.036 39 T CA 1.826 63.812 62.100 -0.190 0.000 1.148 39 T CB -0.389 68.375 68.868 -0.174 0.000 0.863 39 T HN 0.512 nan 8.240 nan 0.000 0.436 40 S N 0.822 116.342 115.700 -0.300 0.000 2.356 40 S HA -0.084 4.386 4.470 0.000 0.000 0.223 40 S C 2.347 176.841 174.600 -0.176 0.000 1.032 40 S CA 0.873 58.933 58.200 -0.233 0.000 1.005 40 S CB -0.581 62.428 63.200 -0.318 0.000 0.867 40 S HN 0.275 nan 8.310 nan 0.000 0.449 41 V N 2.209 122.016 119.914 -0.180 0.000 2.332 41 V HA -0.226 3.894 4.120 0.000 0.000 0.248 41 V C 2.316 178.352 176.094 -0.096 0.000 1.055 41 V CA 1.691 63.923 62.300 -0.113 0.000 1.038 41 V CB -0.578 31.196 31.823 -0.081 0.000 0.651 41 V HN 0.444 nan 8.190 nan 0.000 0.450 42 K N -0.439 119.902 120.400 -0.099 0.000 2.057 42 K HA -0.128 4.192 4.320 0.000 0.000 0.207 42 K C 2.072 178.634 176.600 -0.064 0.000 1.049 42 K CA 1.381 57.626 56.287 -0.070 0.000 0.931 42 K CB -0.396 32.061 32.500 -0.071 0.000 0.714 42 K HN 0.340 nan 8.250 nan 0.000 0.440 43 V N 1.418 121.283 119.914 -0.081 0.000 2.358 43 V HA -0.245 3.875 4.120 0.000 0.000 0.246 43 V C 2.362 178.412 176.094 -0.072 0.000 1.047 43 V CA 1.961 64.223 62.300 -0.064 0.000 1.035 43 V CB -0.623 31.163 31.823 -0.061 0.000 0.658 43 V HN 0.351 nan 8.190 nan 0.000 0.452 44 A N -0.010 122.723 122.820 -0.145 0.000 1.908 44 A HA -0.204 4.117 4.320 0.000 0.000 0.218 44 A C 2.176 179.748 177.584 -0.020 0.000 1.181 44 A CA 2.046 53.933 52.037 -0.251 0.000 0.627 44 A CB -0.555 18.113 19.000 -0.553 0.000 0.818 44 A HN 0.511 nan 8.150 nan 0.000 0.445 45 I N -0.297 120.265 120.570 -0.014 0.000 2.315 45 I HA -0.208 3.962 4.170 0.000 0.000 0.248 45 I C 1.714 177.834 176.117 0.004 0.000 1.117 45 I CA 1.314 62.633 61.300 0.031 0.000 1.404 45 I CB -0.426 37.591 38.000 0.028 0.000 1.071 45 I HN 0.255 nan 8.210 nan 0.000 0.419 46 D N 0.431 120.824 120.400 -0.012 0.000 2.144 46 D HA -0.129 4.511 4.640 0.000 0.000 0.200 46 D C 2.180 178.464 176.300 -0.027 0.000 0.978 46 D CA 1.435 55.428 54.000 -0.012 0.000 0.833 46 D CB -0.234 40.560 40.800 -0.010 0.000 0.961 46 D HN 0.265 nan 8.370 nan 0.000 0.470 47 T N -1.093 113.433 114.554 -0.047 0.000 2.867 47 T HA 0.114 4.464 4.350 0.000 0.000 0.268 47 T C 1.587 176.065 174.700 -0.369 0.000 1.057 47 T CA 1.474 63.505 62.100 -0.114 0.000 1.136 47 T CB 0.195 69.039 68.868 -0.040 0.000 0.874 47 T HN 0.368 nan 8.240 nan 0.000 0.466 48 G N -0.688 107.881 108.800 -0.385 0.000 2.559 48 G HA2 -0.108 3.852 3.960 0.000 0.000 0.202 48 G HA3 -0.108 3.852 3.960 0.000 0.000 0.202 48 G C -0.157 174.548 174.900 -0.325 0.000 0.992 48 G CA -0.809 44.022 45.100 -0.448 0.000 0.764 48 G HN 0.410 nan 8.290 nan 0.000 0.525 49 Y N 1.112 121.162 120.300 -0.418 0.000 2.497 49 Y HA 0.534 5.084 4.550 0.000 0.000 0.334 49 Y C 1.663 177.653 175.900 0.150 0.000 1.199 49 Y CA 0.215 58.331 58.100 0.026 0.000 1.425 49 Y CB 0.687 39.166 38.460 0.032 0.000 1.291 49 Y HN -0.030 nan 8.280 nan 0.000 0.562 50 R N 1.154 121.911 120.500 0.428 0.000 2.549 50 R HA 0.087 4.427 4.340 0.000 0.000 0.361 50 R C -0.869 175.680 176.300 0.415 0.000 0.969 50 R CA -0.121 56.174 56.100 0.325 0.000 1.158 50 R CB 0.028 30.456 30.300 0.212 0.000 1.456 50 R HN 0.798 nan 8.270 nan 0.000 0.540 51 H N 0.257 119.539 119.070 0.353 0.000 2.689 51 H HA 0.439 4.995 4.556 0.000 0.000 0.346 51 H C -1.003 174.548 175.328 0.372 0.000 1.037 51 H CA -0.666 55.603 56.048 0.369 0.000 1.234 51 H CB 1.339 31.245 29.762 0.240 0.000 1.572 51 H HN -0.179 nan 8.280 nan 0.000 0.524 52 I N 4.538 125.527 120.570 0.698 0.000 2.465 52 I HA 0.152 4.323 4.170 0.000 0.000 0.291 52 I C -0.381 176.011 176.117 0.458 0.000 1.014 52 I CA -0.506 61.072 61.300 0.463 0.000 1.093 52 I CB 1.726 39.995 38.000 0.447 0.000 1.267 52 I HN 0.738 nan 8.210 nan 0.000 0.431 53 D N 4.706 125.273 120.400 0.278 0.000 2.344 53 D HA 0.625 5.265 4.640 0.000 0.000 0.239 53 D C -0.403 176.060 176.300 0.272 0.000 1.064 53 D CA -0.047 54.078 54.000 0.208 0.000 0.829 53 D CB 2.460 43.379 40.800 0.199 0.000 1.129 53 D HN 0.785 nan 8.370 nan 0.000 0.506 54 G N 1.275 110.172 108.800 0.161 0.000 3.022 54 G HA2 0.785 4.745 3.960 0.000 0.000 0.284 54 G HA3 0.785 4.745 3.960 0.000 0.000 0.284 54 G C -1.684 173.169 174.900 -0.079 0.000 1.375 54 G CA -0.574 44.707 45.100 0.301 0.000 0.902 54 G HN 0.618 nan 8.290 nan 0.000 0.538 55 A N -1.713 120.889 122.820 -0.363 0.000 2.555 55 A HA 0.531 4.851 4.320 0.000 0.000 0.297 55 A C -0.220 177.187 177.584 -0.295 0.000 1.060 55 A CA -0.404 51.303 52.037 -0.549 0.000 0.710 55 A CB 0.626 18.854 19.000 -1.286 0.000 1.282 55 A HN 1.305 nan 8.150 nan 0.000 0.399 56 Y N 2.839 123.062 120.300 -0.128 0.000 2.256 56 Y HA -0.200 4.350 4.550 0.000 0.000 0.288 56 Y C 1.800 177.670 175.900 -0.049 0.000 1.155 56 Y CA 2.655 60.740 58.100 -0.026 0.000 1.203 56 Y CB -0.042 38.435 38.460 0.028 0.000 0.980 56 Y HN 0.679 nan 8.280 nan 0.000 0.530 57 I N -3.085 117.385 120.570 -0.166 0.000 3.444 57 I HA -0.173 3.997 4.170 0.000 0.000 0.287 57 I C 1.168 177.299 176.117 0.025 0.000 1.302 57 I CA 0.912 62.093 61.300 -0.198 0.000 1.368 57 I CB -0.911 36.819 38.000 -0.448 0.000 1.048 57 I HN 0.179 nan 8.210 nan 0.000 0.487 58 Y N 1.795 122.065 120.300 -0.050 0.000 2.583 58 Y HA 0.015 4.565 4.550 0.000 0.000 0.293 58 Y C 0.954 176.837 175.900 -0.029 0.000 1.157 58 Y CA -0.267 57.865 58.100 0.053 0.000 1.315 58 Y CB -0.046 38.485 38.460 0.119 0.000 1.021 58 Y HN 0.374 nan 8.280 nan 0.000 0.536 59 Q N 0.022 119.829 119.800 0.013 0.000 2.452 59 Q HA -0.274 4.066 4.340 0.000 0.000 0.248 59 Q C -0.209 175.831 176.000 0.066 0.000 0.874 59 Q CA 0.955 56.725 55.803 -0.054 0.000 1.208 59 Q CB -1.878 26.860 28.738 0.000 0.000 1.569 59 Q HN 0.656 nan 8.270 nan 0.000 0.579 60 N N -1.120 117.625 118.700 0.076 0.000 2.305 60 N HA 0.122 4.862 4.740 0.000 0.000 0.248 60 N C 0.585 176.051 175.510 -0.073 0.000 1.290 60 N CA 0.111 53.154 53.050 -0.012 0.000 0.873 60 N CB 0.320 38.807 38.487 0.001 0.000 1.261 60 N HN 0.265 nan 8.380 nan 0.000 0.504 61 E N 0.706 120.935 120.200 0.048 0.000 2.204 61 E HA -0.238 4.112 4.350 0.000 0.000 0.195 61 E C 1.383 177.980 176.600 -0.005 0.000 0.990 61 E CA 1.200 57.632 56.400 0.052 0.000 0.821 61 E CB -0.059 29.724 29.700 0.139 0.000 0.750 61 E HN 0.610 nan 8.360 nan 0.000 0.477 62 H N -0.409 118.648 119.070 -0.021 0.000 2.428 62 H HA 0.006 4.562 4.556 0.000 0.000 0.296 62 H C 1.446 176.743 175.328 -0.052 0.000 1.062 62 H CA 1.102 57.131 56.048 -0.032 0.000 1.350 62 H CB -0.223 29.529 29.762 -0.016 0.000 1.403 62 H HN 0.272 nan 8.280 nan 0.000 0.533 63 E N 0.784 120.564 120.200 -0.701 0.000 2.106 63 E HA -0.059 4.292 4.350 0.000 0.000 0.192 63 E C 2.497 178.953 176.600 -0.240 0.000 0.984 63 E CA 0.970 57.099 56.400 -0.451 0.000 0.806 63 E CB 0.250 29.666 29.700 -0.474 0.000 0.750 63 E HN 0.237 nan 8.360 nan 0.000 0.458 64 V N 0.811 120.609 119.914 -0.193 0.000 2.343 64 V HA -0.209 3.911 4.120 0.000 0.000 0.247 64 V C 2.357 178.344 176.094 -0.178 0.000 1.051 64 V CA 2.044 64.258 62.300 -0.143 0.000 1.036 64 V CB -0.908 30.843 31.823 -0.120 0.000 0.654 64 V HN 0.394 nan 8.190 nan 0.000 0.451 65 G N -0.516 108.168 108.800 -0.193 0.000 2.418 65 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 65 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 65 G C 1.417 176.247 174.900 -0.117 0.000 1.158 65 G CA 0.855 45.852 45.100 -0.172 0.000 0.771 65 G HN 0.590 nan 8.290 nan 0.000 0.545 66 E N 0.676 120.816 120.200 -0.100 0.000 2.058 66 E HA -0.106 4.244 4.350 0.000 0.000 0.194 66 E C 2.916 179.469 176.600 -0.079 0.000 0.997 66 E CA 0.944 57.299 56.400 -0.076 0.000 0.801 66 E CB -0.218 29.437 29.700 -0.075 0.000 0.746 66 E HN 0.423 nan 8.360 nan 0.000 0.450 67 A N 1.294 124.058 122.820 -0.094 0.000 1.873 67 A HA -0.150 4.170 4.320 0.000 0.000 0.215 67 A C 2.230 179.777 177.584 -0.062 0.000 1.186 67 A CA 1.048 53.036 52.037 -0.080 0.000 0.616 67 A CB -0.603 18.341 19.000 -0.093 0.000 0.823 67 A HN 0.121 nan 8.150 nan 0.000 0.442 68 I N -0.832 119.697 120.570 -0.069 0.000 2.163 68 I HA -0.295 3.875 4.170 0.000 0.000 0.243 68 I C 2.821 178.906 176.117 -0.053 0.000 1.085 68 I CA 1.554 62.822 61.300 -0.054 0.000 1.347 68 I CB -0.375 37.578 38.000 -0.079 0.000 1.044 68 I HN 0.302 nan 8.210 nan 0.000 0.408 69 R N 0.366 120.826 120.500 -0.067 0.000 2.096 69 R HA -0.216 4.125 4.340 0.000 0.000 0.235 69 R C 2.251 178.527 176.300 -0.040 0.000 1.127 69 R CA 1.604 57.671 56.100 -0.056 0.000 0.968 69 R CB -0.330 29.934 30.300 -0.060 0.000 0.861 69 R HN 0.444 nan 8.270 nan 0.000 0.440 70 E N 0.851 121.027 120.200 -0.041 0.000 2.077 70 E HA -0.185 4.165 4.350 0.000 0.000 0.193 70 E C 1.507 178.092 176.600 -0.025 0.000 0.989 70 E CA 1.066 57.446 56.400 -0.032 0.000 0.800 70 E CB 0.246 29.924 29.700 -0.037 0.000 0.746 70 E HN 0.014 nan 8.360 nan 0.000 0.452 71 K N 0.371 120.756 120.400 -0.024 0.000 2.211 71 K HA -0.074 4.246 4.320 0.000 0.000 0.203 71 K C 2.073 178.669 176.600 -0.007 0.000 1.050 71 K CA 0.760 57.039 56.287 -0.013 0.000 0.945 71 K CB -0.136 32.359 32.500 -0.007 0.000 0.732 71 K HN 0.358 nan 8.250 nan 0.000 0.451 72 I N 0.432 120.995 120.570 -0.012 0.000 2.333 72 I HA -0.171 3.999 4.170 0.000 0.000 0.246 72 I C 2.313 178.426 176.117 -0.008 0.000 1.106 72 I CA 0.708 62.003 61.300 -0.007 0.000 1.411 72 I CB -0.265 37.726 38.000 -0.014 0.000 1.082 72 I HN -0.007 nan 8.210 nan 0.000 0.420 73 A N 0.395 123.208 122.820 -0.013 0.000 1.902 73 A HA -0.248 4.072 4.320 0.000 0.000 0.217 73 A C 2.215 179.794 177.584 -0.008 0.000 1.181 73 A CA 1.709 53.739 52.037 -0.012 0.000 0.623 73 A CB -0.605 18.386 19.000 -0.016 0.000 0.818 73 A HN 0.399 nan 8.150 nan 0.000 0.443 74 E N -1.844 118.351 120.200 -0.008 0.000 2.153 74 E HA 0.013 4.363 4.350 0.000 0.000 0.194 74 E C 1.245 177.845 176.600 -0.001 0.000 0.988 74 E CA 0.726 57.123 56.400 -0.006 0.000 0.811 74 E CB -0.187 29.509 29.700 -0.007 0.000 0.746 74 E HN 0.814 nan 8.360 nan 0.000 0.466 75 G N 0.646 109.447 108.800 0.001 0.000 2.144 75 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 75 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 75 G C 0.955 175.860 174.900 0.008 0.000 0.988 75 G CA 0.427 45.529 45.100 0.005 0.000 0.659 75 G HN 0.030 nan 8.290 nan 0.000 0.522 76 K N 0.172 120.577 120.400 0.008 0.000 2.103 76 K HA 0.231 4.551 4.320 0.000 0.000 0.204 76 K C 1.390 178.002 176.600 0.019 0.000 1.052 76 K CA 2.016 58.310 56.287 0.012 0.000 0.945 76 K CB -0.260 32.246 32.500 0.010 0.000 0.722 76 K HN 1.284 nan 8.250 nan 0.000 0.443 77 V N -2.341 117.585 119.914 0.021 0.000 3.206 77 V HA 0.563 4.683 4.120 0.000 0.000 0.305 77 V C -0.779 175.330 176.094 0.026 0.000 1.257 77 V CA -1.335 60.983 62.300 0.029 0.000 1.057 77 V CB 2.122 33.970 31.823 0.042 0.000 1.075 77 V HN -0.032 nan 8.190 nan 0.000 0.443 78 R N 0.114 120.634 120.500 0.034 0.000 2.720 78 R HA 0.578 4.918 4.340 0.000 0.000 0.272 78 R C 0.942 177.269 176.300 0.045 0.000 0.991 78 R CA -0.897 55.224 56.100 0.034 0.000 1.010 78 R CB 1.390 31.711 30.300 0.035 0.000 1.141 78 R HN 0.849 nan 8.270 nan 0.000 0.494 79 R N 1.916 122.440 120.500 0.041 0.000 2.113 79 R HA -0.200 4.140 4.340 0.000 0.000 0.244 79 R C 1.541 177.902 176.300 0.102 0.000 1.142 79 R CA 2.261 58.388 56.100 0.045 0.000 0.953 79 R CB -0.224 30.100 30.300 0.041 0.000 0.860 79 R HN 0.719 nan 8.270 nan 0.000 0.438 80 E N 0.078 120.349 120.200 0.118 0.000 2.267 80 E HA -0.195 4.155 4.350 0.000 0.000 0.197 80 E C 0.785 177.454 176.600 0.116 0.000 0.998 80 E CA 1.338 57.816 56.400 0.130 0.000 0.830 80 E CB -0.338 29.414 29.700 0.087 0.000 0.751 80 E HN 0.467 nan 8.360 nan 0.000 0.491 81 D N 0.375 120.832 120.400 0.096 0.000 2.289 81 D HA 0.058 4.698 4.640 0.000 0.000 0.207 81 D C 0.631 177.011 176.300 0.133 0.000 0.966 81 D CA 0.303 54.359 54.000 0.092 0.000 0.868 81 D CB 0.362 41.203 40.800 0.068 0.000 0.943 81 D HN 0.151 nan 8.370 nan 0.000 0.514 82 I N 0.666 121.323 120.570 0.145 0.000 2.428 82 I HA 0.219 4.389 4.170 0.000 0.000 0.296 82 I C -0.395 175.876 176.117 0.256 0.000 0.985 82 I CA -0.722 60.692 61.300 0.189 0.000 1.260 82 I CB 1.032 39.107 38.000 0.125 0.000 1.389 82 I HN -0.217 nan 8.210 nan 0.000 0.484 83 F N 7.736 127.774 119.950 0.147 0.000 2.445 83 F HA 0.386 4.913 4.527 0.000 0.000 0.348 83 F C -1.173 174.742 175.800 0.192 0.000 1.125 83 F CA -0.730 57.337 58.000 0.111 0.000 0.983 83 F CB 0.926 39.919 39.000 -0.012 0.000 1.198 83 F HN 0.333 nan 8.300 nan 0.000 0.436 84 Y N 6.419 126.639 120.300 -0.133 0.000 2.364 84 Y HA 0.562 5.112 4.550 0.000 0.000 0.340 84 Y C -1.177 174.669 175.900 -0.090 0.000 0.975 84 Y CA -1.372 56.737 58.100 0.016 0.000 1.089 84 Y CB 1.252 39.707 38.460 -0.009 0.000 1.192 84 Y HN 0.773 nan 8.280 nan 0.000 0.454 85 C N 6.036 124.891 119.300 -0.743 0.000 2.322 85 C HA 0.942 5.402 4.460 0.000 0.000 0.324 85 C C 0.391 174.897 174.990 -0.806 0.000 1.284 85 C CA 0.152 58.869 59.018 -0.503 0.000 1.606 85 C CB -0.684 27.050 27.740 -0.010 0.000 2.251 85 C HN 1.096 nan 8.230 nan 0.000 0.502 86 G N 4.167 112.788 108.800 -0.298 0.000 2.644 86 G HA2 0.767 4.727 3.960 0.000 0.000 0.307 86 G HA3 0.767 4.727 3.960 0.000 0.000 0.307 86 G C -1.716 173.194 174.900 0.016 0.000 1.250 86 G CA -0.579 44.532 45.100 0.017 0.000 0.996 86 G HN 0.811 nan 8.290 nan 0.000 0.489 87 K N -0.328 120.054 120.400 -0.030 0.000 2.498 87 K HA 0.372 4.692 4.320 0.000 0.000 0.254 87 K C -1.663 174.787 176.600 -0.250 0.000 0.933 87 K CA -0.873 55.253 56.287 -0.268 0.000 0.806 87 K CB 2.926 35.345 32.500 -0.136 0.000 1.301 87 K HN 0.315 nan 8.250 nan 0.000 0.432 88 L N 3.452 124.403 121.223 -0.454 0.000 2.283 88 L HA 0.262 4.602 4.340 0.000 0.000 0.287 88 L C -0.284 176.639 176.870 0.089 0.000 1.073 88 L CA -0.118 54.620 54.840 -0.169 0.000 0.822 88 L CB 0.243 42.132 42.059 -0.284 0.000 1.186 88 L HN 0.661 nan 8.230 nan 0.000 0.436 89 W N 5.137 126.397 121.300 -0.066 0.000 2.126 89 W HA 0.215 4.875 4.660 0.000 0.000 0.346 89 W C 1.014 177.474 176.519 -0.098 0.000 1.279 89 W CA -0.332 56.953 57.345 -0.100 0.000 1.259 89 W CB 1.213 30.614 29.460 -0.099 0.000 1.133 89 W HN 0.800 nan 8.180 nan 0.000 0.592 90 A N 1.414 123.355 122.820 -1.465 0.000 1.986 90 A HA -0.281 4.039 4.320 0.000 0.000 0.220 90 A C 1.791 178.739 177.584 -1.060 0.000 1.171 90 A CA 2.540 53.541 52.037 -1.726 0.000 0.640 90 A CB -1.383 15.905 19.000 -2.853 0.000 0.811 90 A HN 0.717 nan 8.150 nan 0.000 0.451 91 T N -3.182 110.926 114.554 -0.744 0.000 3.194 91 T HA 0.079 4.430 4.350 0.000 0.000 0.251 91 T C 0.570 175.215 174.700 -0.091 0.000 1.132 91 T CA 0.653 62.609 62.100 -0.239 0.000 1.028 91 T CB -0.334 68.536 68.868 0.003 0.000 0.976 91 T HN 0.433 nan 8.240 nan 0.000 0.535 92 N N 0.474 119.156 118.700 -0.030 0.000 2.351 92 N HA 0.129 4.869 4.740 0.000 0.000 0.254 92 N C 0.035 175.608 175.510 0.106 0.000 1.241 92 N CA -0.123 52.957 53.050 0.051 0.000 0.883 92 N CB 0.304 38.842 38.487 0.084 0.000 1.202 92 N HN 0.363 nan 8.380 nan 0.000 0.512 93 H N 0.117 119.113 119.070 -0.123 0.000 2.529 93 H HA 0.127 4.683 4.556 0.000 0.000 0.277 93 H C 0.609 175.918 175.328 -0.031 0.000 0.999 93 H CA 0.195 56.195 56.048 -0.079 0.000 1.256 93 H CB 0.287 29.988 29.762 -0.102 0.000 1.402 93 H HN -0.085 nan 8.280 nan 0.000 0.566 94 V N 3.029 122.982 119.914 0.066 0.000 2.540 94 V HA -0.057 4.063 4.120 0.000 0.000 0.297 94 V C -1.115 174.998 176.094 0.031 0.000 1.024 94 V CA -0.638 61.690 62.300 0.045 0.000 1.105 94 V CB 1.222 33.047 31.823 0.005 0.000 0.938 94 V HN 0.242 nan 8.190 nan 0.000 0.482 95 P HA -0.254 nan 4.420 nan 0.000 0.219 95 P C 1.511 178.815 177.300 0.006 0.000 1.161 95 P CA 1.655 64.765 63.100 0.018 0.000 0.909 95 P CB 0.078 31.794 31.700 0.026 0.000 0.793 96 E N -1.014 119.192 120.200 0.010 0.000 2.409 96 E HA -0.123 4.227 4.350 0.000 0.000 0.198 96 E C 1.670 178.268 176.600 -0.003 0.000 1.024 96 E CA 1.078 57.479 56.400 0.002 0.000 0.861 96 E CB -0.914 28.790 29.700 0.007 0.000 0.788 96 E HN 0.386 nan 8.360 nan 0.000 0.521 97 M N 0.475 120.075 119.600 0.000 0.000 2.465 97 M HA 0.033 4.514 4.480 0.000 0.000 0.249 97 M C 1.955 178.257 176.300 0.003 0.000 1.130 97 M CA -0.004 55.295 55.300 -0.002 0.000 1.067 97 M CB 0.463 33.062 32.600 -0.001 0.000 1.394 97 M HN -0.084 nan 8.290 nan 0.000 0.483 98 V N 0.732 120.648 119.914 0.004 0.000 2.233 98 V HA -0.310 3.810 4.120 0.000 0.000 0.247 98 V C 2.353 178.454 176.094 0.012 0.000 1.050 98 V CA 2.200 64.511 62.300 0.018 0.000 1.010 98 V CB -0.738 31.082 31.823 -0.004 0.000 0.637 98 V HN 0.494 nan 8.190 nan 0.000 0.444 99 R N 0.456 120.942 120.500 -0.024 0.000 2.073 99 R HA -0.143 4.197 4.340 0.000 0.000 0.234 99 R C -0.103 176.159 176.300 -0.063 0.000 1.134 99 R CA 1.930 57.996 56.100 -0.056 0.000 0.952 99 R CB -1.284 28.982 30.300 -0.057 0.000 0.850 99 R HN 0.423 nan 8.270 nan 0.000 0.433 100 P HA -0.050 nan 4.420 nan 0.000 0.220 100 P C 0.645 177.904 177.300 -0.068 0.000 1.148 100 P CA 1.407 64.474 63.100 -0.054 0.000 0.803 100 P CB 0.085 31.762 31.700 -0.039 0.000 0.782 101 T N -0.176 114.352 114.554 -0.044 0.000 2.770 101 T HA -0.113 4.238 4.350 0.000 0.000 0.263 101 T C 1.623 176.286 174.700 -0.062 0.000 1.039 101 T CA 0.880 62.956 62.100 -0.040 0.000 1.142 101 T CB -0.873 68.024 68.868 0.047 0.000 0.868 101 T HN 0.021 nan 8.240 nan 0.000 0.435 102 L N 1.695 122.859 121.223 -0.098 0.000 2.046 102 L HA -0.024 4.316 4.340 0.000 0.000 0.208 102 L C 2.190 178.921 176.870 -0.232 0.000 1.077 102 L CA 1.780 56.425 54.840 -0.326 0.000 0.747 102 L CB -0.786 40.944 42.059 -0.548 0.000 0.896 102 L HN 0.257 nan 8.230 nan 0.000 0.432 103 E N -0.609 119.494 120.200 -0.162 0.000 2.110 103 E HA -0.260 4.090 4.350 0.000 0.000 0.193 103 E C 2.248 178.782 176.600 -0.110 0.000 0.988 103 E CA 1.046 57.372 56.400 -0.123 0.000 0.804 103 E CB -0.300 29.344 29.700 -0.093 0.000 0.745 103 E HN 0.445 nan 8.360 nan 0.000 0.458 104 R N 0.780 121.205 120.500 -0.126 0.000 2.081 104 R HA -0.127 4.213 4.340 0.000 0.000 0.235 104 R C 2.037 178.270 176.300 -0.113 0.000 1.131 104 R CA 1.708 57.724 56.100 -0.141 0.000 0.960 104 R CB -0.407 29.750 30.300 -0.238 0.000 0.856 104 R HN 0.079 nan 8.270 nan 0.000 0.436 105 T N 1.716 116.205 114.554 -0.109 0.000 2.788 105 T HA -0.047 4.303 4.350 0.000 0.000 0.268 105 T C 1.813 176.499 174.700 -0.023 0.000 1.044 105 T CA 1.154 63.252 62.100 -0.003 0.000 1.139 105 T CB -0.050 68.854 68.868 0.060 0.000 0.867 105 T HN 0.199 nan 8.240 nan 0.000 0.454 106 L N 0.255 121.433 121.223 -0.076 0.000 2.093 106 L HA -0.030 4.310 4.340 0.000 0.000 0.208 106 L C 2.825 179.655 176.870 -0.067 0.000 1.085 106 L CA 1.245 56.033 54.840 -0.086 0.000 0.755 106 L CB -0.430 41.570 42.059 -0.098 0.000 0.904 106 L HN 0.160 nan 8.230 nan 0.000 0.435 107 R N -0.634 119.836 120.500 -0.051 0.000 2.090 107 R HA -0.075 4.265 4.340 0.000 0.000 0.228 107 R C 2.239 178.533 176.300 -0.010 0.000 1.110 107 R CA 0.896 56.976 56.100 -0.034 0.000 0.973 107 R CB -0.339 29.942 30.300 -0.031 0.000 0.869 107 R HN 0.187 nan 8.270 nan 0.000 0.440 108 V N 1.556 121.481 119.914 0.019 0.000 2.358 108 V HA -0.197 3.923 4.120 0.000 0.000 0.246 108 V C 2.219 178.329 176.094 0.028 0.000 1.047 108 V CA 1.586 63.928 62.300 0.071 0.000 1.035 108 V CB -0.321 31.610 31.823 0.180 0.000 0.658 108 V HN 0.261 nan 8.190 nan 0.000 0.452 109 L N -1.031 120.171 121.223 -0.035 0.000 2.240 109 L HA -0.021 4.319 4.340 0.000 0.000 0.211 109 L C 1.122 177.932 176.870 -0.100 0.000 1.106 109 L CA 0.668 55.440 54.840 -0.114 0.000 0.793 109 L CB -0.426 41.508 42.059 -0.207 0.000 0.927 109 L HN 0.396 nan 8.230 nan 0.000 0.446 110 Q N 0.272 120.027 119.800 -0.075 0.000 2.470 110 Q HA -0.163 4.177 4.340 0.000 0.000 0.294 110 Q C -0.832 175.112 176.000 -0.095 0.000 1.356 110 Q CA 0.345 56.107 55.803 -0.068 0.000 0.805 110 Q CB -1.766 26.943 28.738 -0.049 0.000 1.157 110 Q HN 0.426 nan 8.270 nan 0.000 0.431 111 L N -0.950 120.199 121.223 -0.124 0.000 2.350 111 L HA 0.378 4.718 4.340 0.000 0.000 0.260 111 L C 0.783 177.564 176.870 -0.147 0.000 1.015 111 L CA -0.977 53.761 54.840 -0.170 0.000 0.821 111 L CB 1.397 43.301 42.059 -0.257 0.000 1.370 111 L HN -0.070 nan 8.230 nan 0.000 0.416 112 D N 0.010 120.327 120.400 -0.139 0.000 2.317 112 D HA 0.016 4.656 4.640 0.000 0.000 0.211 112 D C -0.621 175.710 176.300 0.051 0.000 0.966 112 D CA 1.368 55.355 54.000 -0.021 0.000 0.876 112 D CB 0.225 41.075 40.800 0.082 0.000 0.927 112 D HN 0.413 nan 8.370 nan 0.000 0.519 113 Y N -2.300 117.957 120.300 -0.072 0.000 2.741 113 Y HA 0.450 5.000 4.550 0.000 0.000 0.339 113 Y C -1.255 174.603 175.900 -0.070 0.000 1.226 113 Y CA -1.761 56.286 58.100 -0.088 0.000 1.072 113 Y CB 0.771 39.178 38.460 -0.089 0.000 1.331 113 Y HN -0.237 nan 8.280 nan 0.000 0.453 114 V N -1.421 118.538 119.914 0.075 0.000 2.715 114 V HA 0.539 4.659 4.120 0.000 0.000 0.310 114 V C -0.538 175.620 176.094 0.105 0.000 1.054 114 V CA -0.498 61.831 62.300 0.048 0.000 0.928 114 V CB 1.883 33.756 31.823 0.083 0.000 1.007 114 V HN 0.914 nan 8.190 nan 0.000 0.437 115 D N 1.974 122.315 120.400 -0.098 0.000 2.183 115 D HA 0.173 4.813 4.640 0.000 0.000 0.203 115 D C 0.101 176.161 176.300 -0.401 0.000 0.969 115 D CA 1.263 55.061 54.000 -0.337 0.000 0.842 115 D CB 0.188 40.438 40.800 -0.918 0.000 0.957 115 D HN 0.466 nan 8.370 nan 0.000 0.484 116 L N -0.347 120.671 121.223 -0.343 0.000 2.505 116 L HA 0.421 4.761 4.340 0.000 0.000 0.266 116 L C -2.183 174.708 176.870 0.035 0.000 0.954 116 L CA -1.111 53.657 54.840 -0.120 0.000 0.852 116 L CB 1.686 43.719 42.059 -0.044 0.000 1.282 116 L HN -0.164 nan 8.230 nan 0.000 0.403 117 Y N 5.846 126.093 120.300 -0.089 0.000 2.361 117 Y HA 0.786 5.336 4.550 0.000 0.000 0.337 117 Y C -0.636 175.238 175.900 -0.043 0.000 0.965 117 Y CA -1.184 56.872 58.100 -0.073 0.000 1.091 117 Y CB 1.506 39.914 38.460 -0.087 0.000 1.182 117 Y HN 0.625 nan 8.280 nan 0.000 0.450 118 I N 3.272 123.651 120.570 -0.319 0.000 2.969 118 I HA 0.575 4.746 4.170 0.000 0.000 0.307 118 I C -1.175 174.759 176.117 -0.304 0.000 1.149 118 I CA -1.270 59.901 61.300 -0.215 0.000 1.008 118 I CB 2.608 40.562 38.000 -0.076 0.000 1.232 118 I HN 0.460 nan 8.210 nan 0.000 0.435 119 I N 3.109 123.579 120.570 -0.166 0.000 2.421 119 I HA 0.049 4.219 4.170 0.000 0.000 0.291 119 I C 1.359 177.490 176.117 0.022 0.000 1.089 119 I CA 0.323 61.565 61.300 -0.097 0.000 1.354 119 I CB 0.763 38.767 38.000 0.007 0.000 1.413 119 I HN 0.842 nan 8.210 nan 0.000 0.513 120 E N 5.464 125.689 120.200 0.041 0.000 2.097 120 E HA -0.174 4.176 4.350 0.000 0.000 0.196 120 E C 0.145 176.847 176.600 0.169 0.000 1.000 120 E CA 1.183 57.663 56.400 0.134 0.000 0.804 120 E CB 0.376 30.237 29.700 0.270 0.000 0.740 120 E HN 0.567 nan 8.360 nan 0.000 0.454 121 V N -4.732 115.240 119.914 0.096 0.000 3.120 121 V HA 0.310 4.430 4.120 0.000 0.000 0.303 121 V C -2.426 173.637 176.094 -0.051 0.000 1.238 121 V CA -1.432 60.848 62.300 -0.034 0.000 1.008 121 V CB 1.852 33.474 31.823 -0.335 0.000 1.064 121 V HN -0.142 nan 8.190 nan 0.000 0.434 122 P HA 0.095 nan 4.420 nan 0.000 0.241 122 P C 0.358 177.394 177.300 -0.439 0.000 1.191 122 P CA 0.534 63.354 63.100 -0.467 0.000 0.771 122 P CB 0.227 31.309 31.700 -1.030 0.000 0.929 123 M N 0.314 119.489 119.600 -0.708 0.000 2.188 123 M HA 0.468 4.948 4.480 0.000 0.000 0.357 123 M C 0.287 175.852 176.300 -1.226 0.000 1.204 123 M CA -0.679 53.955 55.300 -1.109 0.000 1.095 123 M CB 1.659 33.363 32.600 -1.493 0.000 1.604 123 M HN -0.180 nan 8.290 nan 0.000 0.464 124 A N 3.456 125.822 122.820 -0.758 0.000 2.301 124 A HA 0.827 5.147 4.320 0.000 0.000 0.312 124 A C -1.098 176.453 177.584 -0.055 0.000 1.182 124 A CA -0.429 51.234 52.037 -0.623 0.000 0.826 124 A CB 0.412 19.311 19.000 -0.169 0.000 1.134 124 A HN 0.643 nan 8.150 nan 0.000 0.501 125 F N 0.562 120.250 119.950 -0.437 0.000 2.575 125 F HA 0.457 4.984 4.527 0.000 0.000 0.330 125 F C 0.775 176.519 175.800 -0.094 0.000 1.056 125 F CA -1.749 56.143 58.000 -0.181 0.000 0.964 125 F CB 1.499 40.320 39.000 -0.298 0.000 1.258 125 F HN 0.607 nan 8.300 nan 0.000 0.484 126 K N 2.931 123.468 120.400 0.228 0.000 2.466 126 K HA 0.062 4.382 4.320 0.000 0.000 0.278 126 K C -2.420 174.182 176.600 0.003 0.000 1.048 126 K CA -0.991 55.361 56.287 0.109 0.000 1.088 126 K CB 0.151 32.736 32.500 0.142 0.000 0.884 126 K HN 0.164 nan 8.250 nan 0.000 0.478 127 P HA 0.044 nan 4.420 nan 0.000 0.267 127 P C -0.263 177.034 177.300 -0.005 0.000 1.201 127 P CA 0.194 63.234 63.100 -0.101 0.000 0.775 127 P CB 0.774 32.372 31.700 -0.169 0.000 0.854 128 G N 1.225 110.037 108.800 0.020 0.000 2.359 128 G HA2 -0.048 3.912 3.960 0.000 0.000 0.303 128 G HA3 -0.048 3.912 3.960 0.000 0.000 0.303 128 G C -0.297 174.650 174.900 0.077 0.000 1.293 128 G CA -0.467 44.662 45.100 0.048 0.000 0.964 128 G HN 0.311 nan 8.290 nan 0.000 0.531 129 D N -0.127 120.322 120.400 0.082 0.000 2.213 129 D HA 0.089 4.729 4.640 0.000 0.000 0.205 129 D C 1.149 177.529 176.300 0.134 0.000 0.961 129 D CA 0.971 55.033 54.000 0.103 0.000 0.853 129 D CB 0.167 41.019 40.800 0.086 0.000 0.967 129 D HN 0.421 nan 8.370 nan 0.000 0.496 130 E N 1.395 121.674 120.200 0.131 0.000 2.383 130 E HA -0.038 4.312 4.350 0.000 0.000 0.257 130 E C 1.277 178.001 176.600 0.207 0.000 1.079 130 E CA -0.051 56.446 56.400 0.160 0.000 0.934 130 E CB 0.040 29.827 29.700 0.145 0.000 0.978 130 E HN -0.034 nan 8.360 nan 0.000 0.462 131 I N 4.071 124.754 120.570 0.187 0.000 2.179 131 I HA -0.262 3.908 4.170 0.000 0.000 0.242 131 I C 0.372 176.580 176.117 0.152 0.000 1.088 131 I CA 1.353 62.716 61.300 0.104 0.000 1.357 131 I CB -0.690 37.172 38.000 -0.229 0.000 1.051 131 I HN 0.516 nan 8.210 nan 0.000 0.409 132 Y N 2.682 123.294 120.300 0.519 0.000 2.919 132 Y HA 0.344 4.894 4.550 0.000 0.000 0.341 132 Y C -2.075 174.048 175.900 0.372 0.000 1.045 132 Y CA -2.657 55.846 58.100 0.673 0.000 1.218 132 Y CB 0.150 39.039 38.460 0.715 0.000 1.137 132 Y HN 0.056 nan 8.280 nan 0.000 0.577 133 P HA 0.192 nan 4.420 nan 0.000 0.271 133 P C -0.685 176.621 177.300 0.011 0.000 1.233 133 P CA -0.073 63.133 63.100 0.177 0.000 0.764 133 P CB 0.886 32.691 31.700 0.175 0.000 0.825 134 R N 2.099 122.532 120.500 -0.110 0.000 2.533 134 R HA 0.263 4.603 4.340 0.000 0.000 0.288 134 R C -0.091 176.113 176.300 -0.160 0.000 1.039 134 R CA -0.824 55.115 56.100 -0.268 0.000 0.909 134 R CB 1.461 31.451 30.300 -0.517 0.000 1.195 134 R HN 0.444 nan 8.270 nan 0.000 0.438 135 D N 1.208 121.522 120.400 -0.144 0.000 2.372 135 D HA -0.098 4.542 4.640 0.000 0.000 0.243 135 D C 1.001 177.246 176.300 -0.092 0.000 1.297 135 D CA -0.271 53.674 54.000 -0.092 0.000 0.958 135 D CB 0.647 41.400 40.800 -0.078 0.000 1.114 135 D HN 0.642 nan 8.370 nan 0.000 0.496 136 E N 0.011 120.175 120.200 -0.062 0.000 2.086 136 E HA -0.343 4.007 4.350 0.000 0.000 0.200 136 E C 1.019 177.582 176.600 -0.061 0.000 1.012 136 E CA 1.356 57.725 56.400 -0.052 0.000 0.812 136 E CB -0.633 29.046 29.700 -0.035 0.000 0.743 136 E HN 0.415 nan 8.360 nan 0.000 0.453 137 N N 0.679 119.339 118.700 -0.066 0.000 2.571 137 N HA -0.006 4.734 4.740 0.000 0.000 0.189 137 N C 1.072 176.528 175.510 -0.091 0.000 1.154 137 N CA 1.094 54.105 53.050 -0.065 0.000 0.907 137 N CB 0.767 39.221 38.487 -0.054 0.000 0.977 137 N HN 0.527 nan 8.380 nan 0.000 0.449 138 G N 1.135 109.857 108.800 -0.131 0.000 2.143 138 G HA2 -0.306 3.654 3.960 0.000 0.000 0.249 138 G HA3 -0.306 3.654 3.960 0.000 0.000 0.249 138 G C 0.101 174.827 174.900 -0.288 0.000 0.981 138 G CA 0.174 45.153 45.100 -0.201 0.000 0.665 138 G HN 0.445 nan 8.290 nan 0.000 0.528 139 K N -0.550 119.715 120.400 -0.226 0.000 2.168 139 K HA 0.404 4.724 4.320 0.000 0.000 0.258 139 K C -0.180 176.226 176.600 -0.322 0.000 1.010 139 K CA -0.840 55.321 56.287 -0.210 0.000 0.929 139 K CB 0.409 32.833 32.500 -0.127 0.000 0.998 139 K HN 0.145 nan 8.250 nan 0.000 0.479 140 W N 3.997 125.170 121.300 -0.212 0.000 2.322 140 W HA 0.247 4.907 4.660 0.000 0.000 0.307 140 W C -0.403 175.808 176.519 -0.513 0.000 1.220 140 W CA -0.589 56.574 57.345 -0.304 0.000 1.210 140 W CB 0.566 29.875 29.460 -0.251 0.000 1.223 140 W HN 0.294 nan 8.180 nan 0.000 0.511 141 L N 5.892 127.072 121.223 -0.072 0.000 2.334 141 L HA 0.255 4.595 4.340 0.000 0.000 0.286 141 L C 0.067 177.001 176.870 0.106 0.000 1.108 141 L CA -0.441 54.376 54.840 -0.039 0.000 0.875 141 L CB -0.627 41.445 42.059 0.023 0.000 1.246 141 L HN 0.481 nan 8.230 nan 0.000 0.439 142 Y N 1.187 121.509 120.300 0.037 0.000 2.356 142 Y HA 0.367 4.917 4.550 0.000 0.000 0.341 142 Y C 0.221 176.232 175.900 0.186 0.000 1.343 142 Y CA -0.960 57.202 58.100 0.102 0.000 1.570 142 Y CB 1.164 39.662 38.460 0.063 0.000 1.558 142 Y HN 0.429 nan 8.280 nan 0.000 0.557 143 H N -0.274 118.962 119.070 0.277 0.000 3.046 143 H HA 0.216 4.772 4.556 0.000 0.000 0.363 143 H C -1.242 174.148 175.328 0.104 0.000 1.203 143 H CA -1.060 55.074 56.048 0.143 0.000 1.169 143 H CB 1.520 31.347 29.762 0.109 0.000 1.851 143 H HN 0.432 nan 8.280 nan 0.000 0.546 144 K N 2.214 122.523 120.400 -0.152 0.000 2.412 144 K HA 0.237 4.558 4.320 0.000 0.000 0.281 144 K C -0.615 176.031 176.600 0.077 0.000 1.027 144 K CA 0.062 56.316 56.287 -0.055 0.000 0.989 144 K CB 0.422 32.852 32.500 -0.116 0.000 0.935 144 K HN 0.535 nan 8.250 nan 0.000 0.475 145 S N 2.977 118.728 115.700 0.085 0.000 2.616 145 S HA 0.230 4.700 4.470 0.000 0.000 0.277 145 S C -0.275 174.376 174.600 0.085 0.000 1.234 145 S CA -0.797 57.470 58.200 0.111 0.000 1.028 145 S CB 0.836 64.093 63.200 0.094 0.000 0.988 145 S HN 0.696 nan 8.310 nan 0.000 0.522 146 N N 2.150 120.915 118.700 0.109 0.000 2.751 146 N HA 0.183 4.923 4.740 0.000 0.000 0.234 146 N C 0.374 175.942 175.510 0.098 0.000 1.403 146 N CA -0.085 53.015 53.050 0.085 0.000 0.747 146 N CB 0.152 38.689 38.487 0.082 0.000 1.326 146 N HN 0.475 nan 8.380 nan 0.000 0.532 147 L N -0.111 121.164 121.223 0.088 0.000 2.079 147 L HA -0.174 4.167 4.340 0.000 0.000 0.210 147 L C 2.089 179.050 176.870 0.151 0.000 1.081 147 L CA 1.234 56.144 54.840 0.116 0.000 0.752 147 L CB -0.368 41.744 42.059 0.089 0.000 0.896 147 L HN 0.473 nan 8.230 nan 0.000 0.433 148 C N -0.198 119.169 119.300 0.111 0.000 2.446 148 C HA -0.091 4.369 4.460 0.000 0.000 0.277 148 C C 3.159 178.244 174.990 0.158 0.000 1.275 148 C CA 0.638 59.735 59.018 0.130 0.000 1.727 148 C CB -1.103 26.684 27.740 0.077 0.000 2.010 148 C HN 0.616 nan 8.230 nan 0.000 0.486 149 A N 0.508 123.396 122.820 0.113 0.000 1.872 149 A HA -0.130 4.191 4.320 0.000 0.000 0.214 149 A C 2.206 179.843 177.584 0.090 0.000 1.187 149 A CA 2.328 54.420 52.037 0.092 0.000 0.614 149 A CB -1.172 17.872 19.000 0.072 0.000 0.826 149 A HN 0.527 nan 8.150 nan 0.000 0.442 150 T N -1.240 113.368 114.554 0.090 0.000 2.720 150 T HA -0.198 4.152 4.350 0.000 0.000 0.268 150 T C 1.608 176.351 174.700 0.071 0.000 1.037 150 T CA 1.213 63.336 62.100 0.039 0.000 1.144 150 T CB -0.347 68.493 68.868 -0.046 0.000 0.864 150 T HN 0.678 nan 8.240 nan 0.000 0.444 151 W N 2.020 123.305 121.300 -0.026 0.000 2.374 151 W HA -0.093 4.567 4.660 0.000 0.000 0.288 151 W C 1.855 178.380 176.519 0.009 0.000 1.218 151 W CA 1.061 58.398 57.345 -0.012 0.000 1.245 151 W CB -0.079 29.384 29.460 0.004 0.000 1.126 151 W HN 0.437 nan 8.180 nan 0.000 0.545 152 E N 0.182 120.421 120.200 0.064 0.000 2.110 152 E HA -0.177 4.173 4.350 0.000 0.000 0.193 152 E C 2.351 178.896 176.600 -0.091 0.000 0.988 152 E CA 1.276 57.670 56.400 -0.011 0.000 0.804 152 E CB -0.358 29.369 29.700 0.046 0.000 0.745 152 E HN 0.200 nan 8.360 nan 0.000 0.458 153 A N 1.007 123.782 122.820 -0.076 0.000 1.969 153 A HA -0.146 4.174 4.320 0.000 0.000 0.218 153 A C 2.116 179.614 177.584 -0.145 0.000 1.169 153 A CA 0.999 52.987 52.037 -0.082 0.000 0.635 153 A CB -0.216 18.757 19.000 -0.046 0.000 0.810 153 A HN 0.113 nan 8.150 nan 0.000 0.445 154 M N -0.372 119.075 119.600 -0.255 0.000 2.099 154 M HA -0.120 4.360 4.480 0.000 0.000 0.262 154 M C 1.921 177.994 176.300 -0.379 0.000 1.067 154 M CA 1.450 56.542 55.300 -0.347 0.000 1.124 154 M CB -1.416 30.802 32.600 -0.638 0.000 1.353 154 M HN 0.530 nan 8.290 nan 0.000 0.410 155 E N 0.541 120.473 120.200 -0.446 0.000 2.097 155 E HA -0.182 4.168 4.350 0.000 0.000 0.196 155 E C 2.028 178.582 176.600 -0.078 0.000 1.000 155 E CA 1.472 57.754 56.400 -0.196 0.000 0.804 155 E CB -0.209 29.450 29.700 -0.068 0.000 0.740 155 E HN 0.516 nan 8.360 nan 0.000 0.454 156 A N 0.712 123.478 122.820 -0.089 0.000 1.972 156 A HA -0.186 4.134 4.320 0.000 0.000 0.219 156 A C 2.389 179.925 177.584 -0.081 0.000 1.169 156 A CA 1.098 53.101 52.037 -0.057 0.000 0.635 156 A CB -0.737 18.231 19.000 -0.052 0.000 0.810 156 A HN 0.356 nan 8.150 nan 0.000 0.446 157 C N -0.842 118.386 119.300 -0.119 0.000 2.440 157 C HA -0.048 4.412 4.460 0.000 0.000 0.278 157 C C 2.683 177.585 174.990 -0.147 0.000 1.295 157 C CA 1.369 60.309 59.018 -0.131 0.000 1.738 157 C CB -0.908 26.744 27.740 -0.147 0.000 1.987 157 C HN 0.754 nan 8.230 nan 0.000 0.492 158 K N 0.851 121.136 120.400 -0.192 0.000 2.057 158 K HA -0.143 4.177 4.320 0.000 0.000 0.206 158 K C 1.477 177.978 176.600 -0.164 0.000 1.050 158 K CA 1.692 57.834 56.287 -0.242 0.000 0.935 158 K CB -0.234 31.985 32.500 -0.468 0.000 0.715 158 K HN 0.331 nan 8.250 nan 0.000 0.439 159 D N 0.591 120.942 120.400 -0.083 0.000 2.158 159 D HA -0.166 4.474 4.640 0.000 0.000 0.197 159 D C 1.521 177.796 176.300 -0.041 0.000 0.995 159 D CA 1.450 55.444 54.000 -0.010 0.000 0.846 159 D CB -0.100 40.718 40.800 0.030 0.000 0.941 159 D HN 0.398 nan 8.370 nan 0.000 0.456 160 A N -0.514 122.270 122.820 -0.060 0.000 2.238 160 A HA 0.386 4.706 4.320 0.000 0.000 0.208 160 A C 1.744 179.288 177.584 -0.067 0.000 1.177 160 A CA 1.094 53.097 52.037 -0.057 0.000 0.804 160 A CB -0.152 18.812 19.000 -0.058 0.000 0.823 160 A HN 0.257 nan 8.150 nan 0.000 0.482 161 G N -1.069 107.678 108.800 -0.088 0.000 2.136 161 G HA2 -0.242 3.718 3.960 0.000 0.000 0.242 161 G HA3 -0.242 3.718 3.960 0.000 0.000 0.242 161 G C 0.625 175.476 174.900 -0.082 0.000 0.989 161 G CA 0.449 45.488 45.100 -0.101 0.000 0.682 161 G HN 0.472 nan 8.290 nan 0.000 0.522 162 L N -0.908 120.266 121.223 -0.081 0.000 2.509 162 L HA 0.486 4.826 4.340 0.000 0.000 0.222 162 L C 1.063 177.906 176.870 -0.044 0.000 1.123 162 L CA 0.679 55.483 54.840 -0.059 0.000 0.856 162 L CB 0.543 42.534 42.059 -0.113 0.000 0.985 162 L HN 0.325 nan 8.230 nan 0.000 0.456 163 V N -1.061 118.803 119.914 -0.084 0.000 2.969 163 V HA 0.192 4.312 4.120 0.000 0.000 0.304 163 V C 0.097 176.117 176.094 -0.123 0.000 1.192 163 V CA -0.686 61.571 62.300 -0.071 0.000 0.962 163 V CB 2.348 34.106 31.823 -0.108 0.000 1.045 163 V HN 0.069 nan 8.190 nan 0.000 0.428 164 K N 2.360 122.694 120.400 -0.110 0.000 2.067 164 K HA 0.275 4.595 4.320 0.000 0.000 0.203 164 K C 0.349 176.881 176.600 -0.115 0.000 1.048 164 K CA 0.919 57.119 56.287 -0.145 0.000 0.954 164 K CB 0.162 32.577 32.500 -0.142 0.000 0.737 164 K HN 0.648 nan 8.250 nan 0.000 0.444 165 S N 0.406 116.061 115.700 -0.075 0.000 2.542 165 S HA 0.502 4.972 4.470 0.000 0.000 0.293 165 S C -0.793 173.800 174.600 -0.010 0.000 1.089 165 S CA -0.829 57.355 58.200 -0.026 0.000 0.961 165 S CB 1.882 65.114 63.200 0.053 0.000 1.062 165 S HN 0.045 nan 8.310 nan 0.000 0.483 166 L N 1.617 122.850 121.223 0.017 0.000 2.346 166 L HA 0.917 5.257 4.340 0.000 0.000 0.274 166 L C 0.572 177.579 176.870 0.229 0.000 1.007 166 L CA -0.396 54.470 54.840 0.044 0.000 0.818 166 L CB 1.968 43.935 42.059 -0.154 0.000 1.284 166 L HN 0.856 nan 8.230 nan 0.000 0.424 167 G N 0.833 109.771 108.800 0.230 0.000 2.682 167 G HA2 0.708 4.668 3.960 0.000 0.000 0.303 167 G HA3 0.708 4.668 3.960 0.000 0.000 0.303 167 G C -1.430 173.506 174.900 0.060 0.000 1.341 167 G CA -0.217 44.991 45.100 0.181 0.000 0.784 167 G HN 0.582 nan 8.290 nan 0.000 0.497 168 V N -3.188 116.628 119.914 -0.163 0.000 3.158 168 V HA 0.964 5.084 4.120 0.000 0.000 0.311 168 V C -0.432 175.528 176.094 -0.223 0.000 1.181 168 V CA -0.652 61.379 62.300 -0.449 0.000 1.054 168 V CB 1.466 32.490 31.823 -1.332 0.000 1.085 168 V HN 1.434 nan 8.190 nan 0.000 0.446 169 S N 0.425 116.054 115.700 -0.119 0.000 2.572 169 S HA 0.558 5.029 4.470 0.000 0.000 0.274 169 S C -0.272 174.557 174.600 0.381 0.000 1.150 169 S CA 0.101 58.403 58.200 0.170 0.000 0.944 169 S CB 0.604 63.908 63.200 0.174 0.000 1.071 169 S HN 1.321 nan 8.310 nan 0.000 0.479 170 N N 1.074 120.013 118.700 0.400 0.000 2.776 170 N HA -0.151 4.589 4.740 0.000 0.000 0.249 170 N C -1.484 174.206 175.510 0.299 0.000 1.111 170 N CA 0.610 53.876 53.050 0.361 0.000 0.711 170 N CB -1.205 37.428 38.487 0.244 0.000 1.065 170 N HN 0.375 nan 8.380 nan 0.000 0.556 171 F N 1.411 121.386 119.950 0.042 0.000 2.420 171 F HA 0.362 4.889 4.527 0.000 0.000 0.342 171 F C 1.092 176.898 175.800 0.011 0.000 1.113 171 F CA -1.207 56.784 58.000 -0.016 0.000 1.059 171 F CB 0.783 39.773 39.000 -0.017 0.000 1.128 171 F HN 0.090 nan 8.300 nan 0.000 0.475 172 N N 1.896 120.619 118.700 0.039 0.000 2.418 172 N HA 0.255 4.995 4.740 0.000 0.000 0.283 172 N C 1.151 176.617 175.510 -0.073 0.000 1.267 172 N CA -0.610 52.438 53.050 -0.004 0.000 0.975 172 N CB 0.431 38.864 38.487 -0.089 0.000 1.167 172 N HN 0.559 nan 8.380 nan 0.000 0.581 173 R N -0.353 119.977 120.500 -0.284 0.000 2.094 173 R HA -0.160 4.180 4.340 0.000 0.000 0.239 173 R C 2.138 178.228 176.300 -0.351 0.000 1.137 173 R CA 1.522 57.302 56.100 -0.534 0.000 0.943 173 R CB -0.257 29.454 30.300 -0.980 0.000 0.850 173 R HN 0.700 nan 8.270 nan 0.000 0.433 174 R N 0.409 120.735 120.500 -0.290 0.000 2.094 174 R HA -0.220 4.121 4.340 0.000 0.000 0.239 174 R C 2.336 178.567 176.300 -0.114 0.000 1.137 174 R CA 2.393 58.383 56.100 -0.183 0.000 0.943 174 R CB -0.214 29.990 30.300 -0.161 0.000 0.850 174 R HN 0.461 nan 8.270 nan 0.000 0.433 175 Q N 0.105 119.832 119.800 -0.121 0.000 2.124 175 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 175 Q C 2.284 178.336 176.000 0.088 0.000 0.977 175 Q CA 1.519 57.259 55.803 -0.104 0.000 0.850 175 Q CB -0.092 28.427 28.738 -0.365 0.000 0.901 175 Q HN 0.408 nan 8.270 nan 0.000 0.429 176 L N 0.629 121.936 121.223 0.141 0.000 2.056 176 L HA -0.185 4.155 4.340 0.000 0.000 0.207 176 L C 2.220 179.110 176.870 0.033 0.000 1.078 176 L CA 1.138 56.067 54.840 0.147 0.000 0.749 176 L CB -0.320 41.903 42.059 0.273 0.000 0.901 176 L HN 0.270 nan 8.230 nan 0.000 0.433 177 E N 0.087 120.311 120.200 0.041 0.000 2.106 177 E HA -0.202 4.148 4.350 0.000 0.000 0.192 177 E C 2.348 178.925 176.600 -0.038 0.000 0.984 177 E CA 0.875 57.283 56.400 0.014 0.000 0.806 177 E CB -0.133 29.585 29.700 0.030 0.000 0.750 177 E HN 0.487 nan 8.360 nan 0.000 0.458 178 L N 0.813 122.012 121.223 -0.040 0.000 2.081 178 L HA -0.220 4.120 4.340 0.000 0.000 0.212 178 L C 2.403 179.229 176.870 -0.073 0.000 1.080 178 L CA 1.117 55.931 54.840 -0.044 0.000 0.754 178 L CB -0.295 41.742 42.059 -0.036 0.000 0.893 178 L HN 0.182 nan 8.230 nan 0.000 0.433 179 I N -1.000 119.490 120.570 -0.132 0.000 2.480 179 I HA -0.209 3.961 4.170 0.000 0.000 0.251 179 I C 2.208 178.179 176.117 -0.244 0.000 1.124 179 I CA 0.765 61.904 61.300 -0.269 0.000 1.444 179 I CB -0.031 37.632 38.000 -0.562 0.000 1.098 179 I HN 0.202 nan 8.210 nan 0.000 0.428 180 L N 0.741 121.840 121.223 -0.207 0.000 2.291 180 L HA -0.105 4.235 4.340 0.000 0.000 0.214 180 L C 1.473 178.282 176.870 -0.102 0.000 1.120 180 L CA 0.935 55.662 54.840 -0.188 0.000 0.799 180 L CB -0.404 41.478 42.059 -0.295 0.000 0.925 180 L HN 0.314 nan 8.230 nan 0.000 0.446 181 N N -0.199 118.459 118.700 -0.070 0.000 2.236 181 N HA 0.007 4.748 4.740 0.000 0.000 0.196 181 N C 0.372 175.870 175.510 -0.019 0.000 1.114 181 N CA 0.090 53.123 53.050 -0.029 0.000 0.859 181 N CB 0.290 38.770 38.487 -0.011 0.000 0.982 181 N HN 0.246 nan 8.380 nan 0.000 0.493 182 K N 2.488 122.872 120.400 -0.027 0.000 2.484 182 K HA 0.070 4.390 4.320 0.000 0.000 0.280 182 K C -2.459 174.149 176.600 0.013 0.000 1.013 182 K CA -0.955 55.331 56.287 -0.000 0.000 1.029 182 K CB 0.462 32.970 32.500 0.013 0.000 0.902 182 K HN -0.139 nan 8.250 nan 0.000 0.481 183 P HA 0.090 nan 4.420 nan 0.000 0.271 183 P C -0.226 177.088 177.300 0.023 0.000 1.216 183 P CA 0.344 63.454 63.100 0.017 0.000 0.771 183 P CB 1.034 32.743 31.700 0.015 0.000 0.864 184 G N 2.095 110.905 108.800 0.016 0.000 2.176 184 G HA2 -0.260 3.701 3.960 0.000 0.000 0.252 184 G HA3 -0.260 3.701 3.960 0.000 0.000 0.252 184 G C -0.086 174.829 174.900 0.023 0.000 1.024 184 G CA -0.432 44.676 45.100 0.014 0.000 0.755 184 G HN 0.578 nan 8.290 nan 0.000 0.507 185 L N -0.194 121.048 121.223 0.032 0.000 2.559 185 L HA 0.504 4.844 4.340 0.000 0.000 0.274 185 L C 1.362 178.245 176.870 0.022 0.000 1.205 185 L CA 1.407 56.283 54.840 0.061 0.000 0.907 185 L CB 0.694 42.779 42.059 0.044 0.000 1.153 185 L HN 0.268 nan 8.230 nan 0.000 0.490 186 K N 2.369 122.776 120.400 0.012 0.000 2.225 186 K HA 0.180 4.501 4.320 0.000 0.000 0.204 186 K C -0.335 176.091 176.600 -0.291 0.000 1.047 186 K CA 0.288 56.461 56.287 -0.189 0.000 0.970 186 K CB 0.221 32.549 32.500 -0.287 0.000 0.939 186 K HN 0.790 nan 8.250 nan 0.000 0.472 187 H N 0.787 119.960 119.070 0.171 0.000 2.708 187 H HA 0.261 4.817 4.556 0.000 0.000 0.320 187 H C -1.200 174.343 175.328 0.358 0.000 0.991 187 H CA -0.789 55.371 56.048 0.188 0.000 1.243 187 H CB 1.538 31.356 29.762 0.094 0.000 1.446 187 H HN -0.091 nan 8.280 nan 0.000 0.502 188 K N 3.577 124.163 120.400 0.310 0.000 2.258 188 K HA 0.157 4.477 4.320 0.000 0.000 0.264 188 K C -2.407 174.340 176.600 0.245 0.000 1.007 188 K CA -1.632 54.770 56.287 0.192 0.000 0.941 188 K CB 0.306 32.850 32.500 0.074 0.000 0.966 188 K HN 0.339 nan 8.250 nan 0.000 0.480 189 P HA -0.053 nan 4.420 nan 0.000 0.271 189 P C 0.248 177.586 177.300 0.065 0.000 1.216 189 P CA -0.196 62.945 63.100 0.067 0.000 0.771 189 P CB 0.723 32.263 31.700 -0.267 0.000 0.864 190 V N 0.242 120.220 119.914 0.107 0.000 3.621 190 V HA 0.326 4.446 4.120 0.000 0.000 0.285 190 V C 0.361 176.493 176.094 0.063 0.000 1.346 190 V CA 0.326 62.672 62.300 0.078 0.000 1.104 190 V CB -0.165 31.715 31.823 0.094 0.000 0.913 190 V HN 0.521 nan 8.190 nan 0.000 0.432 191 S N 0.633 116.367 115.700 0.055 0.000 2.552 191 S HA 0.591 5.062 4.470 0.000 0.000 0.272 191 S C -1.881 172.734 174.600 0.025 0.000 1.150 191 S CA -0.527 57.707 58.200 0.056 0.000 0.849 191 S CB 1.942 65.198 63.200 0.093 0.000 1.113 191 S HN 0.480 nan 8.310 nan 0.000 0.458 192 N N 2.364 121.094 118.700 0.049 0.000 2.519 192 N HA 0.263 5.003 4.740 0.000 0.000 0.286 192 N C -1.439 174.141 175.510 0.116 0.000 1.079 192 N CA -0.271 52.811 53.050 0.053 0.000 0.878 192 N CB 1.833 40.365 38.487 0.075 0.000 1.375 192 N HN 0.719 nan 8.380 nan 0.000 0.514 193 Q N 3.102 122.995 119.800 0.154 0.000 2.349 193 Q HA 0.519 4.859 4.340 0.000 0.000 0.254 193 Q C -0.693 175.495 176.000 0.313 0.000 0.980 193 Q CA -0.521 55.426 55.803 0.240 0.000 0.924 193 Q CB 0.594 29.499 28.738 0.279 0.000 1.209 193 Q HN 0.499 nan 8.270 nan 0.000 0.445 194 V N 0.208 120.214 119.914 0.153 0.000 3.130 194 V HA 0.497 4.617 4.120 0.000 0.000 0.310 194 V C -0.526 175.178 176.094 -0.649 0.000 1.158 194 V CA -1.277 60.964 62.300 -0.099 0.000 1.029 194 V CB 1.736 33.599 31.823 0.066 0.000 1.057 194 V HN 0.794 nan 8.190 nan 0.000 0.436 195 E N 0.112 119.668 120.200 -1.073 0.000 2.415 195 E HA 0.339 4.689 4.350 0.000 0.000 0.263 195 E C -1.066 175.414 176.600 -0.201 0.000 0.995 195 E CA 0.092 56.026 56.400 -0.776 0.000 0.915 195 E CB 0.734 30.157 29.700 -0.462 0.000 0.951 195 E HN 0.939 nan 8.360 nan 0.000 0.449 196 C N 7.264 126.513 119.300 -0.086 0.000 2.832 196 C HA 0.478 4.938 4.460 0.000 0.000 0.383 196 C C -1.335 173.695 174.990 0.067 0.000 1.046 196 C CA -0.341 58.653 59.018 -0.040 0.000 1.242 196 C CB 0.325 28.067 27.740 0.003 0.000 1.693 196 C HN 0.977 nan 8.230 nan 0.000 0.497 197 H N 2.436 121.643 119.070 0.228 0.000 2.887 197 H HA 0.344 4.900 4.556 0.000 0.000 0.290 197 H C -2.834 172.624 175.328 0.217 0.000 1.429 197 H CA -0.999 55.182 56.048 0.221 0.000 1.137 197 H CB 0.350 30.210 29.762 0.164 0.000 1.824 197 H HN 0.079 nan 8.280 nan 0.000 0.520 198 P HA -0.115 nan 4.420 nan 0.000 0.217 198 P C 0.901 178.408 177.300 0.344 0.000 1.148 198 P CA 1.730 64.885 63.100 0.092 0.000 0.828 198 P CB -0.119 31.501 31.700 -0.133 0.000 0.783 199 Y N -4.185 116.393 120.300 0.462 0.000 2.511 199 Y HA 0.137 4.687 4.550 0.000 0.000 0.279 199 Y C 0.613 176.668 175.900 0.258 0.000 1.157 199 Y CA -0.451 57.855 58.100 0.342 0.000 1.300 199 Y CB 0.314 39.019 38.460 0.408 0.000 1.052 199 Y HN -0.147 nan 8.280 nan 0.000 0.529 200 F N 0.820 120.776 119.950 0.010 0.000 3.065 200 F HA 0.122 4.649 4.527 0.000 0.000 0.383 200 F C 0.930 176.610 175.800 -0.201 0.000 1.259 200 F CA -1.013 56.871 58.000 -0.194 0.000 1.217 200 F CB 0.202 38.993 39.000 -0.349 0.000 2.042 200 F HN -0.149 nan 8.300 nan 0.000 0.641 201 T N -1.457 112.969 114.554 -0.213 0.000 3.113 201 T HA -0.060 4.290 4.350 0.000 0.000 0.263 201 T C 0.700 175.291 174.700 -0.181 0.000 1.143 201 T CA 0.601 62.644 62.100 -0.095 0.000 1.090 201 T CB -0.167 68.718 68.868 0.028 0.000 0.922 201 T HN 0.501 nan 8.240 nan 0.000 0.521 202 Q N 0.578 120.133 119.800 -0.408 0.000 2.451 202 Q HA -0.115 4.226 4.340 0.000 0.000 0.305 202 Q C -1.544 174.343 176.000 -0.187 0.000 1.345 202 Q CA 0.968 56.594 55.803 -0.296 0.000 0.854 202 Q CB -1.660 27.008 28.738 -0.117 0.000 1.162 202 Q HN 0.518 nan 8.270 nan 0.000 0.440 203 P HA -0.173 nan 4.420 nan 0.000 0.216 203 P C 1.055 178.238 177.300 -0.195 0.000 1.153 203 P CA 1.230 64.233 63.100 -0.163 0.000 0.848 203 P CB 0.147 31.755 31.700 -0.154 0.000 0.787 204 K N -0.927 119.275 120.400 -0.331 0.000 2.076 204 K HA -0.030 4.290 4.320 0.000 0.000 0.204 204 K C 2.235 178.645 176.600 -0.317 0.000 1.051 204 K CA 0.577 56.529 56.287 -0.558 0.000 0.949 204 K CB -0.671 31.038 32.500 -1.318 0.000 0.726 204 K HN 0.021 nan 8.250 nan 0.000 0.443 205 L N 1.617 122.797 121.223 -0.072 0.000 2.056 205 L HA -0.117 4.223 4.340 0.000 0.000 0.207 205 L C 2.056 179.054 176.870 0.214 0.000 1.078 205 L CA 1.299 56.309 54.840 0.283 0.000 0.749 205 L CB -0.541 41.685 42.059 0.278 0.000 0.901 205 L HN 0.078 nan 8.230 nan 0.000 0.433 206 L N -0.102 121.166 121.223 0.074 0.000 2.042 206 L HA -0.232 4.108 4.340 0.000 0.000 0.210 206 L C 2.548 179.446 176.870 0.046 0.000 1.076 206 L CA 2.102 56.969 54.840 0.045 0.000 0.749 206 L CB -0.832 41.217 42.059 -0.016 0.000 0.893 206 L HN 0.370 nan 8.230 nan 0.000 0.432 207 K N -1.622 118.797 120.400 0.031 0.000 2.097 207 K HA -0.227 4.093 4.320 0.000 0.000 0.205 207 K C 2.153 178.804 176.600 0.085 0.000 1.050 207 K CA 1.601 57.903 56.287 0.024 0.000 0.938 207 K CB -0.360 32.133 32.500 -0.011 0.000 0.718 207 K HN 0.345 nan 8.250 nan 0.000 0.442 208 F N 0.980 120.959 119.950 0.048 0.000 2.113 208 F HA -0.213 4.314 4.527 0.000 0.000 0.297 208 F C 2.025 177.903 175.800 0.130 0.000 1.103 208 F CA 1.243 59.315 58.000 0.121 0.000 1.248 208 F CB -0.560 38.599 39.000 0.266 0.000 0.999 208 F HN 0.056 nan 8.300 nan 0.000 0.475 209 C N 0.605 119.966 119.300 0.102 0.000 2.425 209 C HA -0.184 4.276 4.460 0.000 0.000 0.277 209 C C 2.712 177.658 174.990 -0.072 0.000 1.280 209 C CA 1.282 60.300 59.018 -0.000 0.000 1.744 209 C CB -1.294 26.504 27.740 0.096 0.000 1.989 209 C HN 0.562 nan 8.230 nan 0.000 0.491 210 Q N 0.030 119.794 119.800 -0.061 0.000 2.119 210 Q HA -0.220 4.120 4.340 0.000 0.000 0.201 210 Q C 2.228 178.146 176.000 -0.138 0.000 0.972 210 Q CA 1.330 57.088 55.803 -0.076 0.000 0.847 210 Q CB -0.239 28.464 28.738 -0.057 0.000 0.903 210 Q HN 0.726 nan 8.270 nan 0.000 0.433 211 Q N -0.336 119.325 119.800 -0.232 0.000 2.170 211 Q HA -0.136 4.204 4.340 0.000 0.000 0.203 211 Q C 1.092 176.826 176.000 -0.444 0.000 0.976 211 Q CA 0.857 56.450 55.803 -0.350 0.000 0.858 211 Q CB 0.145 28.608 28.738 -0.457 0.000 0.907 211 Q HN 0.513 nan 8.270 nan 0.000 0.433 212 H N 0.142 119.050 119.070 -0.270 0.000 2.517 212 H HA 0.075 4.631 4.556 0.000 0.000 0.282 212 H C -0.378 174.866 175.328 -0.140 0.000 1.023 212 H CA 0.202 56.111 56.048 -0.231 0.000 1.169 212 H CB 0.463 30.017 29.762 -0.346 0.000 1.454 212 H HN 0.220 nan 8.280 nan 0.000 0.556 213 D N 0.801 121.178 120.400 -0.039 0.000 2.723 213 D HA -0.181 4.460 4.640 0.000 0.000 0.236 213 D C -0.077 176.222 176.300 -0.002 0.000 1.138 213 D CA 0.572 54.560 54.000 -0.020 0.000 0.676 213 D CB -1.522 39.274 40.800 -0.008 0.000 1.069 213 D HN 0.460 nan 8.370 nan 0.000 0.430 214 I N 0.523 121.090 120.570 -0.005 0.000 2.354 214 I HA 0.209 4.380 4.170 0.000 0.000 0.292 214 I C 0.704 176.829 176.117 0.015 0.000 0.989 214 I CA -0.928 60.377 61.300 0.008 0.000 1.188 214 I CB 1.932 39.935 38.000 0.005 0.000 1.342 214 I HN -0.302 nan 8.210 nan 0.000 0.457 215 V N 7.314 127.242 119.914 0.024 0.000 2.498 215 V HA 0.291 4.411 4.120 0.000 0.000 0.279 215 V C 0.403 176.523 176.094 0.043 0.000 1.048 215 V CA -0.313 62.002 62.300 0.024 0.000 0.967 215 V CB 1.472 33.308 31.823 0.021 0.000 0.988 215 V HN 0.479 nan 8.190 nan 0.000 0.473 216 I N 3.697 124.291 120.570 0.041 0.000 2.396 216 I HA 0.271 4.441 4.170 0.000 0.000 0.292 216 I C 0.358 176.515 176.117 0.068 0.000 0.999 216 I CA 0.082 61.418 61.300 0.060 0.000 1.310 216 I CB 1.662 39.692 38.000 0.050 0.000 1.404 216 I HN 0.563 nan 8.210 nan 0.000 0.496 217 T N 5.989 120.605 114.554 0.103 0.000 2.758 217 T HA 0.449 4.800 4.350 0.000 0.000 0.285 217 T C -0.015 174.766 174.700 0.135 0.000 0.981 217 T CA -0.457 61.723 62.100 0.134 0.000 0.965 217 T CB 1.200 70.182 68.868 0.191 0.000 0.927 217 T HN 0.652 nan 8.240 nan 0.000 0.448 218 A N 4.386 127.274 122.820 0.114 0.000 2.310 218 A HA 0.561 4.881 4.320 0.000 0.000 0.300 218 A C -0.159 177.538 177.584 0.190 0.000 1.269 218 A CA -0.580 51.516 52.037 0.099 0.000 0.909 218 A CB -0.474 18.578 19.000 0.087 0.000 1.144 218 A HN 0.812 nan 8.150 nan 0.000 0.540 219 Y N 0.968 121.366 120.300 0.164 0.000 2.326 219 Y HA 0.528 5.078 4.550 0.000 0.000 0.324 219 Y C 0.684 176.693 175.900 0.181 0.000 1.291 219 Y CA -1.298 56.898 58.100 0.161 0.000 1.348 219 Y CB 0.216 38.775 38.460 0.165 0.000 1.294 219 Y HN 0.724 nan 8.280 nan 0.000 0.525 220 S N 1.188 117.184 115.700 0.494 0.000 3.549 220 S HA -0.132 4.338 4.470 0.000 0.000 0.366 220 S C -1.637 173.118 174.600 0.259 0.000 1.012 220 S CA 0.681 59.086 58.200 0.341 0.000 1.141 220 S CB -1.326 62.148 63.200 0.456 0.000 0.910 220 S HN 0.864 nan 8.310 nan 0.000 0.471 221 P HA -0.009 nan 4.420 nan 0.000 0.231 221 P C 0.746 178.100 177.300 0.091 0.000 1.158 221 P CA 0.761 63.973 63.100 0.187 0.000 0.763 221 P CB 0.009 31.797 31.700 0.146 0.000 0.805 222 L N -1.991 119.230 121.223 -0.004 0.000 2.808 222 L HA 0.407 4.747 4.340 0.000 0.000 0.246 222 L C 1.322 178.015 176.870 -0.295 0.000 1.153 222 L CA 0.431 55.204 54.840 -0.111 0.000 0.956 222 L CB -0.331 41.683 42.059 -0.074 0.000 1.270 222 L HN 0.052 nan 8.230 nan 0.000 0.528 223 G N 1.020 109.573 108.800 -0.411 0.000 2.141 223 G HA2 -0.280 3.680 3.960 0.000 0.000 0.231 223 G HA3 -0.280 3.680 3.960 0.000 0.000 0.231 223 G C 0.346 174.782 174.900 -0.774 0.000 0.984 223 G CA 0.570 45.146 45.100 -0.873 0.000 0.660 223 G HN 0.614 nan 8.290 nan 0.000 0.525 224 T N -3.946 110.423 114.554 -0.308 0.000 0.541 224 T HA 0.074 4.424 4.350 0.000 0.000 0.774 224 T C 1.420 176.013 174.700 -0.178 0.000 0.992 224 T CA 1.221 63.233 62.100 -0.147 0.000 4.077 224 T CB -1.326 67.491 68.868 -0.086 0.000 2.303 224 T HN 2.027 nan 8.240 nan 0.000 0.398 225 S N 0.673 116.317 115.700 -0.093 0.000 2.561 225 S HA 0.115 4.586 4.470 0.000 0.000 0.225 225 S C 1.184 175.659 174.600 -0.207 0.000 0.977 225 S CA 0.708 58.831 58.200 -0.129 0.000 0.926 225 S CB -0.647 62.511 63.200 -0.069 0.000 0.769 225 S HN 1.185 nan 8.310 nan 0.000 0.533 226 R N 0.901 121.250 120.500 -0.253 0.000 3.525 226 R HA -0.114 4.226 4.340 0.000 0.000 0.276 226 R C -0.717 175.389 176.300 -0.324 0.000 1.116 226 R CA 0.616 56.565 56.100 -0.252 0.000 0.745 226 R CB -2.457 27.733 30.300 -0.184 0.000 1.185 226 R HN 0.527 nan 8.270 nan 0.000 0.454 227 N N 1.792 120.156 118.700 -0.561 0.000 2.405 227 N HA 0.048 4.788 4.740 0.000 0.000 0.260 227 N C -1.051 174.096 175.510 -0.605 0.000 1.152 227 N CA -1.765 50.880 53.050 -0.676 0.000 0.948 227 N CB 0.993 38.740 38.487 -1.233 0.000 1.111 227 N HN 0.020 nan 8.380 nan 0.000 0.485 228 P HA -0.164 nan 4.420 nan 0.000 0.218 228 P C 1.595 178.801 177.300 -0.157 0.000 1.146 228 P CA 1.014 63.998 63.100 -0.193 0.000 0.813 228 P CB 0.373 32.005 31.700 -0.114 0.000 0.778 229 I N -1.787 118.678 120.570 -0.176 0.000 2.315 229 I HA -0.189 3.981 4.170 0.000 0.000 0.251 229 I C 2.152 178.353 176.117 0.139 0.000 1.125 229 I CA 2.039 63.342 61.300 0.004 0.000 1.392 229 I CB -0.455 37.614 38.000 0.115 0.000 1.065 229 I HN 0.209 nan 8.210 nan 0.000 0.424 230 W N -1.651 119.650 121.300 0.002 0.000 1.952 230 W HA 0.434 5.094 4.660 0.000 0.000 0.236 230 W C -0.497 176.031 176.519 0.014 0.000 0.880 230 W CA -0.427 56.911 57.345 -0.012 0.000 1.095 230 W CB -0.564 28.877 29.460 -0.031 0.000 0.933 230 W HN -0.421 nan 8.180 nan 0.000 0.553 231 V N 3.799 123.531 119.914 -0.303 0.000 2.465 231 V HA 0.133 4.254 4.120 0.000 0.000 0.279 231 V C 0.218 176.314 176.094 0.004 0.000 1.045 231 V CA -0.514 61.716 62.300 -0.116 0.000 0.938 231 V CB 1.073 32.736 31.823 -0.267 0.000 0.986 231 V HN 0.156 nan 8.190 nan 0.000 0.467 232 N N 4.325 123.088 118.700 0.105 0.000 2.605 232 N HA 0.021 4.761 4.740 0.000 0.000 0.282 232 N C 0.740 176.314 175.510 0.106 0.000 1.206 232 N CA 0.113 53.209 53.050 0.078 0.000 1.074 232 N CB 0.588 39.101 38.487 0.044 0.000 1.434 232 N HN 0.434 nan 8.380 nan 0.000 0.506 233 V N 1.788 121.738 119.914 0.059 0.000 3.186 233 V HA -0.202 3.918 4.120 0.000 0.000 0.270 233 V C 2.300 178.431 176.094 0.062 0.000 1.149 233 V CA 1.485 63.823 62.300 0.063 0.000 1.160 233 V CB -1.095 30.732 31.823 0.006 0.000 0.758 233 V HN 0.741 nan 8.190 nan 0.000 0.516 234 S N -0.103 115.617 115.700 0.034 0.000 2.359 234 S HA -0.177 4.293 4.470 0.000 0.000 0.223 234 S C 1.437 176.040 174.600 0.005 0.000 1.039 234 S CA 1.701 59.905 58.200 0.006 0.000 1.042 234 S CB -0.247 62.941 63.200 -0.021 0.000 0.915 234 S HN 0.582 nan 8.310 nan 0.000 0.439 235 S N 2.747 118.445 115.700 -0.003 0.000 2.549 235 S HA 0.368 4.838 4.470 0.000 0.000 0.279 235 S C -2.441 172.273 174.600 0.190 0.000 1.321 235 S CA -1.631 56.565 58.200 -0.008 0.000 1.054 235 S CB 0.635 63.677 63.200 -0.264 0.000 0.899 235 S HN 0.416 nan 8.310 nan 0.000 0.497 236 P HA 0.194 nan 4.420 nan 0.000 0.269 236 P C -2.723 174.783 177.300 0.343 0.000 1.209 236 P CA -1.485 61.734 63.100 0.200 0.000 0.776 236 P CB -0.507 31.272 31.700 0.131 0.000 0.876 237 P HA -0.064 nan 4.420 nan 0.000 0.260 237 P C 1.053 178.405 177.300 0.087 0.000 1.185 237 P CA -0.020 63.133 63.100 0.088 0.000 0.763 237 P CB 0.441 32.147 31.700 0.009 0.000 0.776 238 L N 5.438 126.625 121.223 -0.059 0.000 2.042 238 L HA -0.183 4.157 4.340 0.000 0.000 0.210 238 L C 2.088 178.810 176.870 -0.246 0.000 1.076 238 L CA 1.809 56.449 54.840 -0.333 0.000 0.749 238 L CB -0.837 40.902 42.059 -0.535 0.000 0.893 238 L HN 0.325 nan 8.230 nan 0.000 0.432 239 L N -0.672 120.447 121.223 -0.173 0.000 2.551 239 L HA -0.068 4.272 4.340 0.000 0.000 0.228 239 L C 1.636 178.467 176.870 -0.065 0.000 1.153 239 L CA 0.366 55.136 54.840 -0.117 0.000 0.851 239 L CB -0.579 41.417 42.059 -0.105 0.000 0.959 239 L HN 0.207 nan 8.230 nan 0.000 0.451 240 K N -0.134 120.244 120.400 -0.035 0.000 2.374 240 K HA 0.095 4.415 4.320 0.000 0.000 0.196 240 K C -0.091 176.523 176.600 0.022 0.000 1.023 240 K CA -0.069 56.216 56.287 -0.003 0.000 1.103 240 K CB -0.186 32.321 32.500 0.012 0.000 0.848 240 K HN 0.199 nan 8.250 nan 0.000 0.528 241 D N 0.499 120.913 120.400 0.023 0.000 2.493 241 D HA 0.016 4.656 4.640 0.000 0.000 0.240 241 D C 1.213 177.535 176.300 0.036 0.000 1.142 241 D CA 0.156 54.196 54.000 0.067 0.000 0.872 241 D CB 1.040 41.870 40.800 0.050 0.000 1.173 241 D HN 0.144 nan 8.370 nan 0.000 0.467 242 A N 3.755 126.604 122.820 0.047 0.000 1.883 242 A HA -0.179 4.141 4.320 0.000 0.000 0.217 242 A C 1.928 179.524 177.584 0.020 0.000 1.186 242 A CA 1.253 53.306 52.037 0.027 0.000 0.624 242 A CB -0.752 18.265 19.000 0.027 0.000 0.822 242 A HN 0.693 nan 8.150 nan 0.000 0.444 243 L N -0.110 121.128 121.223 0.025 0.000 2.017 243 L HA -0.125 4.215 4.340 0.000 0.000 0.208 243 L C 2.358 179.232 176.870 0.007 0.000 1.073 243 L CA 1.743 56.593 54.840 0.016 0.000 0.745 243 L CB -0.489 41.580 42.059 0.016 0.000 0.894 243 L HN 0.424 nan 8.230 nan 0.000 0.432 244 L N -0.307 120.912 121.223 -0.006 0.000 2.012 244 L HA -0.267 4.073 4.340 0.000 0.000 0.210 244 L C 2.410 179.276 176.870 -0.008 0.000 1.073 244 L CA 1.657 56.484 54.840 -0.020 0.000 0.748 244 L CB -0.932 41.095 42.059 -0.054 0.000 0.891 244 L HN 0.437 nan 8.230 nan 0.000 0.431 245 N N -0.715 117.980 118.700 -0.008 0.000 2.244 245 N HA -0.169 4.572 4.740 0.000 0.000 0.183 245 N C 2.091 177.599 175.510 -0.002 0.000 1.016 245 N CA 1.562 54.607 53.050 -0.008 0.000 0.866 245 N CB -0.007 38.475 38.487 -0.008 0.000 0.980 245 N HN 0.241 nan 8.380 nan 0.000 0.430 246 S N 0.900 116.602 115.700 0.004 0.000 2.345 246 S HA -0.039 4.431 4.470 0.000 0.000 0.220 246 S C 1.955 176.563 174.600 0.015 0.000 1.031 246 S CA 0.599 58.801 58.200 0.004 0.000 0.996 246 S CB -0.106 63.097 63.200 0.006 0.000 0.882 246 S HN 0.050 nan 8.310 nan 0.000 0.445 247 L N 1.910 123.156 121.223 0.037 0.000 2.127 247 L HA 0.056 4.396 4.340 0.000 0.000 0.211 247 L C 2.666 179.602 176.870 0.109 0.000 1.089 247 L CA 1.741 56.637 54.840 0.093 0.000 0.757 247 L CB -1.467 40.658 42.059 0.110 0.000 0.899 247 L HN 0.478 nan 8.230 nan 0.000 0.434 248 G N -0.855 107.971 108.800 0.042 0.000 2.422 248 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 248 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 248 G C 1.734 176.627 174.900 -0.010 0.000 1.146 248 G CA 0.589 45.692 45.100 0.005 0.000 0.769 248 G HN 0.373 nan 8.290 nan 0.000 0.547 249 K N 0.049 120.439 120.400 -0.016 0.000 2.155 249 K HA 0.037 4.357 4.320 0.000 0.000 0.203 249 K C 2.667 179.223 176.600 -0.072 0.000 1.052 249 K CA 0.397 56.661 56.287 -0.039 0.000 0.948 249 K CB -0.104 32.375 32.500 -0.034 0.000 0.728 249 K HN 0.187 nan 8.250 nan 0.000 0.448 250 R N -0.004 120.443 120.500 -0.089 0.000 2.081 250 R HA -0.134 4.206 4.340 0.000 0.000 0.235 250 R C 1.196 177.267 176.300 -0.382 0.000 1.131 250 R CA 1.495 57.449 56.100 -0.244 0.000 0.960 250 R CB -0.155 29.955 30.300 -0.317 0.000 0.856 250 R HN 0.283 nan 8.270 nan 0.000 0.436 251 Y N -0.227 119.983 120.300 -0.150 0.000 2.524 251 Y HA 0.158 4.709 4.550 0.000 0.000 0.266 251 Y C 0.235 175.986 175.900 -0.248 0.000 1.180 251 Y CA -0.632 57.327 58.100 -0.235 0.000 1.244 251 Y CB -0.019 38.161 38.460 -0.466 0.000 1.125 251 Y HN 0.068 nan 8.280 nan 0.000 0.524 252 N N 1.347 120.006 118.700 -0.068 0.000 2.725 252 N HA -0.213 4.527 4.740 0.000 0.000 0.251 252 N C -1.073 174.378 175.510 -0.098 0.000 1.031 252 N CA 0.574 53.583 53.050 -0.070 0.000 0.720 252 N CB -0.578 37.876 38.487 -0.055 0.000 0.930 252 N HN 0.140 nan 8.380 nan 0.000 0.543 253 K N -0.633 119.691 120.400 -0.127 0.000 2.395 253 K HA 0.539 4.859 4.320 0.000 0.000 0.245 253 K C 0.462 177.010 176.600 -0.087 0.000 1.017 253 K CA -0.328 55.863 56.287 -0.160 0.000 0.852 253 K CB 1.010 33.292 32.500 -0.363 0.000 1.311 253 K HN 0.302 nan 8.250 nan 0.000 0.452 254 T N -2.536 111.982 114.554 -0.060 0.000 2.847 254 T HA 0.380 4.730 4.350 0.000 0.000 0.279 254 T C 1.364 176.047 174.700 -0.029 0.000 0.984 254 T CA -0.089 61.990 62.100 -0.035 0.000 0.988 254 T CB 1.205 70.061 68.868 -0.020 0.000 1.040 254 T HN 0.480 nan 8.240 nan 0.000 0.528 255 A N 0.792 123.596 122.820 -0.027 0.000 1.933 255 A HA 0.179 4.499 4.320 0.000 0.000 0.218 255 A C 2.633 180.200 177.584 -0.028 0.000 1.175 255 A CA 1.828 53.847 52.037 -0.031 0.000 0.628 255 A CB -1.573 17.401 19.000 -0.044 0.000 0.814 255 A HN 1.239 nan 8.150 nan 0.000 0.444 256 A N -0.776 122.028 122.820 -0.026 0.000 1.902 256 A HA -0.223 4.097 4.320 0.000 0.000 0.217 256 A C 2.109 179.699 177.584 0.010 0.000 1.181 256 A CA 1.716 53.743 52.037 -0.016 0.000 0.623 256 A CB -0.549 18.443 19.000 -0.013 0.000 0.818 256 A HN 0.646 nan 8.150 nan 0.000 0.443 257 Q N -0.773 119.038 119.800 0.018 0.000 2.167 257 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 257 Q C 1.916 177.989 176.000 0.121 0.000 0.970 257 Q CA 1.020 56.854 55.803 0.053 0.000 0.855 257 Q CB -0.160 28.604 28.738 0.043 0.000 0.911 257 Q HN 0.611 nan 8.270 nan 0.000 0.438 258 I N 0.323 120.946 120.570 0.089 0.000 2.202 258 I HA -0.187 3.983 4.170 0.000 0.000 0.242 258 I C 2.465 178.647 176.117 0.108 0.000 1.091 258 I CA 1.099 62.474 61.300 0.124 0.000 1.368 258 I CB -1.306 36.727 38.000 0.056 0.000 1.058 258 I HN 0.162 nan 8.210 nan 0.000 0.410 259 V N -0.931 119.021 119.914 0.062 0.000 2.515 259 V HA -0.182 3.939 4.120 0.000 0.000 0.250 259 V C 2.336 178.515 176.094 0.141 0.000 1.058 259 V CA 1.306 63.663 62.300 0.095 0.000 1.064 259 V CB -1.003 30.836 31.823 0.026 0.000 0.675 259 V HN 0.271 nan 8.190 nan 0.000 0.461 260 L N -0.185 121.074 121.223 0.061 0.000 2.044 260 L HA -0.018 4.322 4.340 0.000 0.000 0.205 260 L C 2.902 179.732 176.870 -0.068 0.000 1.075 260 L CA 1.851 56.692 54.840 0.001 0.000 0.747 260 L CB -0.579 41.453 42.059 -0.045 0.000 0.903 260 L HN 0.311 nan 8.230 nan 0.000 0.435 261 R N 0.418 120.862 120.500 -0.093 0.000 2.096 261 R HA -0.234 4.106 4.340 0.000 0.000 0.235 261 R C 2.203 178.426 176.300 -0.129 0.000 1.127 261 R CA 1.569 57.525 56.100 -0.239 0.000 0.968 261 R CB -0.851 29.213 30.300 -0.393 0.000 0.861 261 R HN 0.240 nan 8.270 nan 0.000 0.440 262 F N 1.253 121.131 119.950 -0.119 0.000 2.043 262 F HA -0.286 4.241 4.527 0.000 0.000 0.297 262 F C 1.758 177.516 175.800 -0.071 0.000 1.121 262 F CA 2.168 60.121 58.000 -0.078 0.000 1.199 262 F CB -0.730 38.251 39.000 -0.030 0.000 0.968 262 F HN 0.116 nan 8.300 nan 0.000 0.478 263 N N 1.116 119.625 118.700 -0.319 0.000 2.106 263 N HA -0.155 4.585 4.740 0.000 0.000 0.188 263 N C 2.099 177.439 175.510 -0.282 0.000 1.029 263 N CA 1.925 54.735 53.050 -0.400 0.000 0.848 263 N CB -0.613 37.806 38.487 -0.113 0.000 1.007 263 N HN 0.658 nan 8.380 nan 0.000 0.423 264 I N -0.709 119.742 120.570 -0.198 0.000 2.614 264 I HA -0.146 4.024 4.170 0.000 0.000 0.258 264 I C 2.086 178.098 176.117 -0.174 0.000 1.189 264 I CA 1.229 62.433 61.300 -0.159 0.000 1.462 264 I CB -0.297 37.606 38.000 -0.161 0.000 1.092 264 I HN 0.033 nan 8.210 nan 0.000 0.442 265 Q N 1.808 121.470 119.800 -0.229 0.000 2.378 265 Q HA -0.042 4.299 4.340 0.000 0.000 0.205 265 Q C 1.812 177.695 176.000 -0.195 0.000 0.954 265 Q CA 0.804 56.487 55.803 -0.200 0.000 0.901 265 Q CB 0.147 28.765 28.738 -0.199 0.000 0.981 265 Q HN 0.628 nan 8.270 nan 0.000 0.483 266 R N -1.535 118.807 120.500 -0.265 0.000 2.334 266 R HA 0.296 4.636 4.340 0.000 0.000 0.216 266 R C 0.849 177.055 176.300 -0.158 0.000 0.905 266 R CA 0.517 56.479 56.100 -0.230 0.000 1.064 266 R CB 0.482 30.581 30.300 -0.334 0.000 1.046 266 R HN 0.187 nan 8.270 nan 0.000 0.508 267 G N 0.527 109.246 108.800 -0.134 0.000 2.132 267 G HA2 -0.227 3.733 3.960 0.000 0.000 0.228 267 G HA3 -0.227 3.733 3.960 0.000 0.000 0.228 267 G C -0.200 174.656 174.900 -0.072 0.000 1.000 267 G CA -0.137 44.913 45.100 -0.084 0.000 0.693 267 G HN 0.146 nan 8.290 nan 0.000 0.515 268 V N 1.388 121.244 119.914 -0.097 0.000 2.347 268 V HA 0.474 4.594 4.120 0.000 0.000 0.280 268 V C 1.065 177.142 176.094 -0.028 0.000 1.021 268 V CA -0.826 61.437 62.300 -0.063 0.000 0.847 268 V CB 1.673 33.440 31.823 -0.095 0.000 0.990 268 V HN 0.302 nan 8.190 nan 0.000 0.444 269 V N 6.418 126.343 119.914 0.018 0.000 2.673 269 V HA 0.159 4.279 4.120 0.000 0.000 0.303 269 V C 0.292 176.428 176.094 0.070 0.000 1.046 269 V CA 0.132 62.468 62.300 0.060 0.000 1.126 269 V CB 1.228 33.114 31.823 0.105 0.000 0.934 269 V HN 0.755 nan 8.190 nan 0.000 0.487 270 V N 4.138 124.091 119.914 0.065 0.000 2.680 270 V HA 0.723 4.843 4.120 0.000 0.000 0.309 270 V C -0.265 175.874 176.094 0.075 0.000 1.052 270 V CA -0.723 61.620 62.300 0.071 0.000 0.908 270 V CB 1.802 33.649 31.823 0.041 0.000 1.001 270 V HN 0.801 nan 8.190 nan 0.000 0.431 271 I N 0.951 121.579 120.570 0.097 0.000 2.954 271 I HA 0.533 4.703 4.170 0.000 0.000 0.312 271 I C -2.515 173.672 176.117 0.116 0.000 1.391 271 I CA -1.839 59.506 61.300 0.075 0.000 0.906 271 I CB 1.232 39.264 38.000 0.053 0.000 2.079 271 I HN 0.435 nan 8.210 nan 0.000 0.618 272 P HA 0.015 nan 4.420 nan 0.000 0.268 272 P C -0.666 176.691 177.300 0.095 0.000 1.205 272 P CA 0.111 63.278 63.100 0.112 0.000 0.771 272 P CB 1.327 33.099 31.700 0.120 0.000 0.858 273 K N 1.940 122.364 120.400 0.040 0.000 2.164 273 K HA 0.513 4.833 4.320 0.000 0.000 0.258 273 K C -1.130 175.434 176.600 -0.061 0.000 0.951 273 K CA -0.564 55.707 56.287 -0.026 0.000 0.844 273 K CB 1.074 33.515 32.500 -0.099 0.000 1.099 273 K HN 0.493 nan 8.250 nan 0.000 0.435 274 S N 4.174 119.843 115.700 -0.052 0.000 2.582 274 S HA 0.458 4.929 4.470 0.000 0.000 0.287 274 S C -1.260 173.465 174.600 0.209 0.000 1.146 274 S CA -0.571 57.626 58.200 -0.006 0.000 0.941 274 S CB 0.222 63.447 63.200 0.042 0.000 1.115 274 S HN 0.397 nan 8.310 nan 0.000 0.458 275 F N 3.044 122.968 119.950 -0.044 0.000 2.750 275 F HA 0.424 4.952 4.527 0.000 0.000 0.297 275 F C 0.694 176.471 175.800 -0.039 0.000 1.138 275 F CA -0.912 57.057 58.000 -0.052 0.000 1.346 275 F CB -0.426 38.540 39.000 -0.056 0.000 0.965 275 F HN 0.578 nan 8.300 nan 0.000 0.514 276 N N 0.681 119.467 118.700 0.144 0.000 2.392 276 N HA 0.261 5.001 4.740 0.000 0.000 0.283 276 N C 0.911 176.455 175.510 0.057 0.000 1.003 276 N CA -0.314 52.782 53.050 0.077 0.000 0.892 276 N CB 1.280 39.799 38.487 0.053 0.000 1.193 276 N HN 0.057 nan 8.380 nan 0.000 0.487 277 L N 3.525 124.771 121.223 0.038 0.000 1.997 277 L HA -0.149 4.191 4.340 0.000 0.000 0.216 277 L C 1.486 178.383 176.870 0.045 0.000 1.074 277 L CA 2.061 56.919 54.840 0.030 0.000 0.763 277 L CB -0.512 41.558 42.059 0.018 0.000 0.890 277 L HN 0.710 nan 8.230 nan 0.000 0.434 278 E N -0.395 119.831 120.200 0.043 0.000 2.047 278 E HA -0.164 4.186 4.350 0.000 0.000 0.191 278 E C 2.337 178.976 176.600 0.065 0.000 0.987 278 E CA 1.479 57.909 56.400 0.050 0.000 0.799 278 E CB -0.196 29.526 29.700 0.036 0.000 0.752 278 E HN 0.438 nan 8.360 nan 0.000 0.449 279 R N 0.003 120.540 120.500 0.061 0.000 2.115 279 R HA 0.002 4.342 4.340 0.000 0.000 0.230 279 R C 2.285 178.652 176.300 0.112 0.000 1.111 279 R CA 0.934 57.076 56.100 0.071 0.000 0.976 279 R CB -0.277 30.052 30.300 0.049 0.000 0.870 279 R HN 0.204 nan 8.270 nan 0.000 0.445 280 I N 0.733 121.369 120.570 0.110 0.000 2.226 280 I HA -0.298 3.872 4.170 0.000 0.000 0.245 280 I C 2.511 178.794 176.117 0.277 0.000 1.100 280 I CA 1.329 62.715 61.300 0.143 0.000 1.374 280 I CB -0.202 37.820 38.000 0.036 0.000 1.057 280 I HN 0.123 nan 8.210 nan 0.000 0.413 281 K N 0.941 121.461 120.400 0.199 0.000 2.057 281 K HA -0.234 4.086 4.320 0.000 0.000 0.206 281 K C 2.130 178.866 176.600 0.227 0.000 1.050 281 K CA 1.488 57.907 56.287 0.220 0.000 0.935 281 K CB -0.034 32.549 32.500 0.139 0.000 0.715 281 K HN 0.271 nan 8.250 nan 0.000 0.439 282 E N 0.584 120.881 120.200 0.161 0.000 2.058 282 E HA -0.231 4.119 4.350 0.000 0.000 0.194 282 E C 1.398 178.076 176.600 0.129 0.000 0.997 282 E CA 1.502 57.975 56.400 0.121 0.000 0.801 282 E CB -0.031 29.717 29.700 0.080 0.000 0.746 282 E HN 0.295 nan 8.360 nan 0.000 0.450 283 N N -0.214 118.588 118.700 0.170 0.000 2.443 283 N HA -0.152 4.588 4.740 0.000 0.000 0.184 283 N C 1.253 176.830 175.510 0.111 0.000 1.037 283 N CA 0.757 53.899 53.050 0.152 0.000 0.896 283 N CB -0.290 38.333 38.487 0.226 0.000 0.959 283 N HN 0.259 nan 8.380 nan 0.000 0.442 284 F N 1.527 121.462 119.950 -0.025 0.000 2.619 284 F HA 0.132 4.659 4.527 0.000 0.000 0.293 284 F C 0.673 176.399 175.800 -0.123 0.000 1.119 284 F CA 0.148 58.036 58.000 -0.187 0.000 1.445 284 F CB 0.239 39.124 39.000 -0.191 0.000 1.119 284 F HN -0.151 nan 8.300 nan 0.000 0.573 285 Q N 2.275 122.083 119.800 0.012 0.000 3.223 285 Q HA 0.141 4.481 4.340 0.000 0.000 0.299 285 Q C 0.704 176.647 176.000 -0.096 0.000 1.385 285 Q CA 0.372 56.168 55.803 -0.012 0.000 0.942 285 Q CB -0.998 27.789 28.738 0.082 0.000 1.748 285 Q HN 0.703 nan 8.270 nan 0.000 0.523 286 I N -4.793 115.513 120.570 -0.440 0.000 3.833 286 I HA 0.281 4.451 4.170 0.000 0.000 0.328 286 I C -0.208 175.373 176.117 -0.895 0.000 1.554 286 I CA -0.230 60.745 61.300 -0.543 0.000 1.116 286 I CB 0.086 37.696 38.000 -0.650 0.000 1.182 286 I HN -0.118 nan 8.210 nan 0.000 0.459 287 F N 1.579 121.371 119.950 -0.264 0.000 2.706 287 F HA 0.176 4.703 4.527 0.000 0.000 0.308 287 F C 1.368 177.087 175.800 -0.135 0.000 1.095 287 F CA -0.386 57.458 58.000 -0.260 0.000 1.244 287 F CB 0.204 39.037 39.000 -0.280 0.000 1.063 287 F HN 0.193 nan 8.300 nan 0.000 0.582 288 D N 0.454 120.919 120.400 0.108 0.000 2.395 288 D HA 0.116 4.756 4.640 0.000 0.000 0.226 288 D C -0.017 176.438 176.300 0.257 0.000 1.146 288 D CA 0.053 54.150 54.000 0.162 0.000 0.830 288 D CB -0.689 40.209 40.800 0.163 0.000 0.958 288 D HN 0.246 nan 8.370 nan 0.000 0.501 289 F N -1.449 118.472 119.950 -0.047 0.000 2.842 289 F HA 0.590 5.117 4.527 0.000 0.000 0.319 289 F C -1.825 173.884 175.800 -0.152 0.000 1.159 289 F CA -1.135 56.819 58.000 -0.077 0.000 0.902 289 F CB 0.738 39.668 39.000 -0.118 0.000 1.311 289 F HN -0.102 nan 8.300 nan 0.000 0.453 290 S N 1.272 116.828 115.700 -0.240 0.000 2.556 290 S HA 0.817 5.288 4.470 0.000 0.000 0.271 290 S C -1.637 172.856 174.600 -0.179 0.000 1.135 290 S CA -0.999 56.993 58.200 -0.347 0.000 0.858 290 S CB 1.755 64.858 63.200 -0.162 0.000 1.114 290 S HN 0.940 nan 8.310 nan 0.000 0.468 291 L N 2.507 123.634 121.223 -0.159 0.000 2.357 291 L HA 0.532 4.873 4.340 0.000 0.000 0.273 291 L C 1.125 178.031 176.870 0.061 0.000 1.080 291 L CA -0.690 54.142 54.840 -0.013 0.000 0.803 291 L CB 1.515 43.587 42.059 0.021 0.000 1.174 291 L HN 0.992 nan 8.230 nan 0.000 0.443 292 T N -2.402 112.231 114.554 0.132 0.000 2.813 292 T HA 0.038 4.389 4.350 0.000 0.000 0.297 292 T C 0.905 175.652 174.700 0.077 0.000 1.036 292 T CA -0.484 61.679 62.100 0.106 0.000 1.044 292 T CB 1.204 70.144 68.868 0.121 0.000 0.993 292 T HN 0.671 nan 8.240 nan 0.000 0.535 293 E N 0.230 120.465 120.200 0.058 0.000 2.118 293 E HA -0.199 4.151 4.350 0.000 0.000 0.195 293 E C 1.993 178.626 176.600 0.056 0.000 0.992 293 E CA 1.881 58.309 56.400 0.048 0.000 0.804 293 E CB -0.298 29.422 29.700 0.033 0.000 0.741 293 E HN 0.884 nan 8.360 nan 0.000 0.458 294 E N 0.008 120.242 120.200 0.057 0.000 2.106 294 E HA -0.207 4.143 4.350 0.000 0.000 0.192 294 E C 1.775 178.412 176.600 0.062 0.000 0.984 294 E CA 1.137 57.568 56.400 0.052 0.000 0.806 294 E CB -0.052 29.676 29.700 0.046 0.000 0.750 294 E HN 0.394 nan 8.360 nan 0.000 0.458 295 E N -0.178 120.071 120.200 0.083 0.000 2.106 295 E HA -0.160 4.190 4.350 0.000 0.000 0.192 295 E C 2.113 178.765 176.600 0.087 0.000 0.984 295 E CA 0.969 57.423 56.400 0.090 0.000 0.806 295 E CB 0.025 29.807 29.700 0.137 0.000 0.750 295 E HN 0.316 nan 8.360 nan 0.000 0.458 296 M N 0.753 120.424 119.600 0.118 0.000 2.117 296 M HA -0.150 4.331 4.480 0.000 0.000 0.262 296 M C 1.905 178.298 176.300 0.154 0.000 1.065 296 M CA 1.566 56.983 55.300 0.195 0.000 1.114 296 M CB -0.634 32.069 32.600 0.172 0.000 1.361 296 M HN 0.008 nan 8.290 nan 0.000 0.408 297 K N 0.033 120.487 120.400 0.090 0.000 2.057 297 K HA -0.135 4.185 4.320 0.000 0.000 0.206 297 K C 1.626 178.241 176.600 0.024 0.000 1.050 297 K CA 1.158 57.480 56.287 0.059 0.000 0.935 297 K CB -0.178 32.346 32.500 0.041 0.000 0.715 297 K HN 0.327 nan 8.250 nan 0.000 0.439 298 D N 1.090 121.499 120.400 0.015 0.000 2.144 298 D HA -0.136 4.504 4.640 0.000 0.000 0.199 298 D C 1.964 178.234 176.300 -0.051 0.000 0.984 298 D CA 1.111 55.107 54.000 -0.006 0.000 0.834 298 D CB -0.094 40.710 40.800 0.007 0.000 0.955 298 D HN 0.206 nan 8.370 nan 0.000 0.465 299 I N 0.995 121.499 120.570 -0.110 0.000 2.252 299 I HA -0.168 4.002 4.170 0.000 0.000 0.245 299 I C 2.522 178.428 176.117 -0.351 0.000 1.102 299 I CA 0.783 61.905 61.300 -0.297 0.000 1.385 299 I CB -0.129 37.548 38.000 -0.538 0.000 1.064 299 I HN -0.091 nan 8.210 nan 0.000 0.414 300 E N 1.266 121.343 120.200 -0.205 0.000 2.153 300 E HA -0.209 4.141 4.350 0.000 0.000 0.194 300 E C 2.173 178.758 176.600 -0.026 0.000 0.988 300 E CA 1.326 57.701 56.400 -0.042 0.000 0.811 300 E CB 0.037 29.817 29.700 0.133 0.000 0.746 300 E HN 0.467 nan 8.360 nan 0.000 0.466 301 A N 0.618 123.423 122.820 -0.025 0.000 2.216 301 A HA -0.062 4.259 4.320 0.000 0.000 0.214 301 A C 2.038 179.619 177.584 -0.004 0.000 1.160 301 A CA 0.409 52.439 52.037 -0.012 0.000 0.725 301 A CB -0.398 18.597 19.000 -0.008 0.000 0.784 301 A HN 0.211 nan 8.150 nan 0.000 0.472 302 L N -0.290 120.935 121.223 0.003 0.000 2.552 302 L HA -0.028 4.312 4.340 0.000 0.000 0.227 302 L C 0.808 177.745 176.870 0.111 0.000 1.146 302 L CA -0.200 54.685 54.840 0.075 0.000 0.858 302 L CB -0.762 41.380 42.059 0.138 0.000 0.969 302 L HN 0.372 nan 8.230 nan 0.000 0.451 303 N N 1.628 120.362 118.700 0.057 0.000 2.386 303 N HA -0.104 4.636 4.740 0.000 0.000 0.273 303 N C 0.769 176.278 175.510 -0.002 0.000 1.331 303 N CA 0.694 53.770 53.050 0.042 0.000 0.891 303 N CB 0.532 39.000 38.487 -0.032 0.000 1.139 303 N HN 0.121 nan 8.380 nan 0.000 0.487 304 K N 2.359 122.763 120.400 0.007 0.000 2.356 304 K HA 0.105 4.425 4.320 0.000 0.000 0.195 304 K C -0.020 176.583 176.600 0.005 0.000 1.037 304 K CA -0.175 56.077 56.287 -0.059 0.000 1.014 304 K CB 0.100 32.488 32.500 -0.187 0.000 0.815 304 K HN 0.595 nan 8.250 nan 0.000 0.507 305 N N 0.924 119.671 118.700 0.078 0.000 2.754 305 N HA -0.148 4.593 4.740 0.000 0.000 0.248 305 N C -1.519 174.191 175.510 0.334 0.000 1.093 305 N CA 0.557 53.702 53.050 0.157 0.000 0.699 305 N CB -0.704 37.788 38.487 0.009 0.000 1.016 305 N HN -0.090 nan 8.380 nan 0.000 0.552 306 V N 1.499 121.568 119.914 0.258 0.000 2.443 306 V HA 0.351 4.471 4.120 0.000 0.000 0.293 306 V C 0.595 176.492 176.094 -0.328 0.000 1.021 306 V CA -0.699 61.566 62.300 -0.059 0.000 0.848 306 V CB 1.839 33.566 31.823 -0.159 0.000 0.998 306 V HN 0.095 nan 8.190 nan 0.000 0.424 307 R N 3.054 123.191 120.500 -0.605 0.000 2.582 307 R HA 0.409 4.749 4.340 0.000 0.000 0.271 307 R C 0.192 176.240 176.300 -0.421 0.000 1.078 307 R CA -0.136 55.499 56.100 -0.776 0.000 1.127 307 R CB 0.879 30.642 30.300 -0.896 0.000 1.038 307 R HN 0.629 nan 8.270 nan 0.000 0.500 308 F N 0.151 120.059 119.950 -0.071 0.000 2.446 308 F HA 0.066 4.593 4.527 0.000 0.000 0.292 308 F C 0.796 176.629 175.800 0.056 0.000 1.096 308 F CA 0.159 58.178 58.000 0.031 0.000 1.438 308 F CB 0.705 39.758 39.000 0.088 0.000 1.107 308 F HN 0.119 nan 8.300 nan 0.000 0.546 309 V N 1.231 121.279 119.914 0.224 0.000 2.277 309 V HA 0.145 4.265 4.120 0.000 0.000 0.269 309 V C 0.213 176.394 176.094 0.145 0.000 1.036 309 V CA -0.298 62.156 62.300 0.256 0.000 0.821 309 V CB 0.765 32.826 31.823 0.398 0.000 1.052 309 V HN 0.249 nan 8.190 nan 0.000 0.462 310 E N 3.793 124.088 120.200 0.159 0.000 2.364 310 E HA 0.246 4.596 4.350 0.000 0.000 0.196 310 E C 0.547 177.405 176.600 0.429 0.000 0.990 310 E CA -0.016 56.514 56.400 0.216 0.000 0.886 310 E CB 0.318 30.097 29.700 0.132 0.000 0.866 310 E HN 0.626 nan 8.360 nan 0.000 0.493 311 L N 1.422 122.802 121.223 0.262 0.000 3.678 311 L HA -0.268 4.072 4.340 0.000 0.000 0.425 311 L C 1.040 177.956 176.870 0.077 0.000 1.240 311 L CA -0.278 54.630 54.840 0.113 0.000 0.876 311 L CB -1.750 40.518 42.059 0.349 0.000 1.766 311 L HN 0.274 nan 8.230 nan 0.000 0.917 312 L N -0.207 121.032 121.223 0.026 0.000 2.129 312 L HA -0.243 4.097 4.340 0.000 0.000 0.212 312 L C 2.714 179.489 176.870 -0.158 0.000 1.087 312 L CA 2.137 56.952 54.840 -0.042 0.000 0.757 312 L CB -0.421 41.637 42.059 -0.001 0.000 0.896 312 L HN 0.718 nan 8.230 nan 0.000 0.434 313 M N -1.758 117.671 119.600 -0.284 0.000 2.435 313 M HA -0.213 4.267 4.480 0.000 0.000 0.262 313 M C 0.894 176.985 176.300 -0.348 0.000 1.065 313 M CA 1.786 56.881 55.300 -0.341 0.000 1.076 313 M CB -0.690 31.600 32.600 -0.517 0.000 1.403 313 M HN 0.318 nan 8.290 nan 0.000 0.454 314 W N 2.335 123.545 121.300 -0.151 0.000 2.818 314 W HA 0.297 4.957 4.660 0.000 0.000 0.403 314 W C 1.729 178.112 176.519 -0.227 0.000 0.991 314 W CA -0.408 56.866 57.345 -0.118 0.000 1.925 314 W CB -0.815 28.607 29.460 -0.064 0.000 1.166 314 W HN 0.470 nan 8.180 nan 0.000 0.605 315 R N 1.250 121.518 120.500 -0.386 0.000 2.293 315 R HA -0.129 4.211 4.340 0.000 0.000 0.219 315 R C 0.806 176.980 176.300 -0.210 0.000 1.091 315 R CA 1.839 57.332 56.100 -1.011 0.000 1.004 315 R CB -0.663 29.213 30.300 -0.707 0.000 0.865 315 R HN 0.012 nan 8.270 nan 0.000 0.469 316 D N -0.419 120.021 120.400 0.067 0.000 2.339 316 D HA -0.084 4.557 4.640 0.000 0.000 0.217 316 D C 0.032 176.502 176.300 0.284 0.000 1.050 316 D CA -0.131 53.989 54.000 0.200 0.000 0.856 316 D CB -0.356 40.571 40.800 0.211 0.000 0.922 316 D HN 0.255 nan 8.370 nan 0.000 0.518 317 H N 1.562 120.708 119.070 0.127 0.000 2.610 317 H HA 0.142 4.698 4.556 0.000 0.000 0.336 317 H C -1.629 173.709 175.328 0.016 0.000 1.087 317 H CA -1.365 54.628 56.048 -0.091 0.000 1.405 317 H CB 2.014 31.475 29.762 -0.502 0.000 1.460 317 H HN -0.245 nan 8.280 nan 0.000 0.538 318 P HA -0.149 nan 4.420 nan 0.000 0.217 318 P C 0.614 178.001 177.300 0.145 0.000 1.148 318 P CA 1.229 64.340 63.100 0.018 0.000 0.834 318 P CB 0.439 32.071 31.700 -0.113 0.000 0.783 319 E N -2.463 117.933 120.200 0.327 0.000 2.463 319 E HA 0.030 4.380 4.350 0.000 0.000 0.193 319 E C 0.007 176.559 176.600 -0.080 0.000 1.041 319 E CA -0.571 55.858 56.400 0.048 0.000 0.879 319 E CB -0.626 29.017 29.700 -0.094 0.000 0.997 319 E HN 0.334 nan 8.360 nan 0.000 0.478 320 Y N 3.915 124.155 120.300 -0.099 0.000 2.881 320 Y HA -0.069 4.481 4.550 0.000 0.000 0.335 320 Y C -1.260 174.437 175.900 -0.337 0.000 1.263 320 Y CA -1.045 56.899 58.100 -0.261 0.000 1.572 320 Y CB 0.832 39.158 38.460 -0.222 0.000 1.237 320 Y HN -0.020 nan 8.280 nan 0.000 0.568 321 P HA -0.068 nan 4.420 nan 0.000 0.235 321 P C 0.346 177.297 177.300 -0.582 0.000 1.177 321 P CA 0.932 63.586 63.100 -0.744 0.000 0.785 321 P CB 0.155 31.400 31.700 -0.758 0.000 0.885 322 F N -0.926 118.489 119.950 -0.892 0.000 2.692 322 F HA 0.183 4.710 4.527 0.000 0.000 0.303 322 F C 2.139 177.879 175.800 -0.100 0.000 1.114 322 F CA -0.407 57.319 58.000 -0.457 0.000 1.361 322 F CB -1.136 37.599 39.000 -0.441 0.000 1.063 322 F HN 0.010 nan 8.300 nan 0.000 0.550 323 H N -0.244 118.953 119.070 0.212 0.000 2.384 323 H HA 0.042 4.598 4.556 0.000 0.000 0.300 323 H C 0.385 175.795 175.328 0.137 0.000 1.057 323 H CA 0.661 56.851 56.048 0.236 0.000 1.370 323 H CB -0.266 29.626 29.762 0.217 0.000 1.417 323 H HN 0.138 nan 8.280 nan 0.000 0.527 324 D N 0.530 121.050 120.400 0.199 0.000 2.354 324 D HA -0.056 4.584 4.640 0.000 0.000 0.238 324 D C 1.557 177.929 176.300 0.119 0.000 1.250 324 D CA 0.179 54.235 54.000 0.093 0.000 0.911 324 D CB 1.178 41.965 40.800 -0.022 0.000 1.163 324 D HN 0.249 nan 8.370 nan 0.000 0.456 325 E N -0.474 119.785 120.200 0.098 0.000 2.072 325 E HA -0.136 4.214 4.350 0.000 0.000 0.191 325 E C -0.225 176.543 176.600 0.281 0.000 0.985 325 E CA 1.067 57.579 56.400 0.186 0.000 0.801 325 E CB 0.216 30.055 29.700 0.231 0.000 0.750 325 E HN 0.553 nan 8.360 nan 0.000 0.452 326 Y N 0.000 120.318 120.300 0.030 0.000 2.660 326 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 326 Y CA 0.000 58.118 58.100 0.030 0.000 1.940 326 Y CB 0.000 38.456 38.460 -0.007 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758