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 3hf9_1_J DATA FIRST_RESID 2 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AAXXXXXLAL DATA SEQUENCE PLLAGYDIHA SDPQSAGRIV SFDAAGGWNI EEEGYQAVGS GSLFAKSSMK DATA SEQUENCE KLYSQVTDGD SGLRVAVEAL YDAADDDSAT GGPDLVRGIF PTAVIIDADG DATA SEQUENCE AVDVPESRIA ELARAIIESR S 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.730 174.700 0.050 0.000 1.109 2 T CA 0.000 62.130 62.100 0.050 0.000 1.349 2 T CB 0.000 68.907 68.868 0.065 0.000 0.612 3 I N 2.323 122.925 120.570 0.054 0.000 2.562 3 I HA 0.792 4.961 4.170 -0.002 0.000 0.301 3 I C -0.235 175.925 176.117 0.071 0.000 1.003 3 I CA -1.052 60.285 61.300 0.061 0.000 1.127 3 I CB 1.826 39.863 38.000 0.063 0.000 1.304 3 I HN 0.427 nan 8.210 nan 0.000 0.446 4 V N 3.419 123.380 119.914 0.079 0.000 2.925 4 V HA 0.897 5.016 4.120 -0.002 0.000 0.311 4 V C -0.675 175.481 176.094 0.102 0.000 1.104 4 V CA -0.487 61.866 62.300 0.088 0.000 0.954 4 V CB 2.276 34.148 31.823 0.081 0.000 1.022 4 V HN 0.963 nan 8.190 nan 0.000 0.427 5 A N 4.934 127.823 122.820 0.115 0.000 2.517 5 A HA 0.943 5.262 4.320 -0.002 0.000 0.297 5 A C -1.636 176.035 177.584 0.146 0.000 1.050 5 A CA -0.449 51.666 52.037 0.130 0.000 0.694 5 A CB 1.675 20.750 19.000 0.125 0.000 1.277 5 A HN 1.447 nan 8.150 nan 0.000 0.400 6 L N -1.112 120.216 121.223 0.175 0.000 2.424 6 L HA 0.791 5.130 4.340 -0.002 0.000 0.258 6 L C -0.716 176.301 176.870 0.245 0.000 0.995 6 L CA -0.830 54.133 54.840 0.206 0.000 0.821 6 L CB 1.520 43.728 42.059 0.249 0.000 1.383 6 L HN 0.493 nan 8.230 nan 0.000 0.410 7 K N 1.386 121.933 120.400 0.244 0.000 2.172 7 K HA 0.592 4.911 4.320 -0.002 0.000 0.276 7 K C -1.330 175.465 176.600 0.326 0.000 1.013 7 K CA -0.451 55.949 56.287 0.188 0.000 0.913 7 K CB 1.172 33.742 32.500 0.116 0.000 1.055 7 K HN 0.718 nan 8.250 nan 0.000 0.461 8 Y N -0.338 120.066 120.300 0.174 0.000 2.662 8 Y HA 0.577 5.126 4.550 -0.001 0.000 0.335 8 Y C -2.872 173.083 175.900 0.091 0.000 1.066 8 Y CA -3.734 54.437 58.100 0.118 0.000 1.116 8 Y CB 0.220 38.735 38.460 0.092 0.000 1.308 8 Y HN 0.371 nan 8.280 nan 0.000 0.502 9 P HA 0.257 nan 4.420 nan 0.000 0.269 9 P C 0.542 177.909 177.300 0.112 0.000 1.252 9 P CA 1.452 64.620 63.100 0.113 0.000 0.780 9 P CB 0.636 32.415 31.700 0.132 0.000 0.829 10 G N 2.086 110.867 108.800 -0.032 0.000 2.179 10 G HA2 0.040 4.000 3.960 -0.002 0.000 0.220 10 G HA3 0.040 4.000 3.960 -0.002 0.000 0.220 10 G C 0.282 175.151 174.900 -0.051 0.000 0.990 10 G CA -0.290 44.842 45.100 0.054 0.000 0.646 10 G HN 0.928 nan 8.290 nan 0.000 0.517 11 G N -1.938 106.472 108.800 -0.651 0.000 2.490 11 G HA2 0.809 4.768 3.960 -0.002 0.000 0.308 11 G HA3 0.809 4.768 3.960 -0.002 0.000 0.308 11 G C -0.923 173.584 174.900 -0.656 0.000 1.286 11 G CA 0.616 45.355 45.100 -0.601 0.000 0.825 11 G HN 1.670 nan 8.290 nan 0.000 0.479 12 V N -2.647 117.157 119.914 -0.184 0.000 3.078 12 V HA 0.909 5.028 4.120 -0.002 0.000 0.311 12 V C -0.684 175.578 176.094 0.280 0.000 1.138 12 V CA -1.056 61.278 62.300 0.056 0.000 1.007 12 V CB 1.200 33.081 31.823 0.097 0.000 1.045 12 V HN 1.528 nan 8.190 nan 0.000 0.432 13 V N 3.664 123.762 119.914 0.307 0.000 2.823 13 V HA 0.857 4.976 4.120 -0.002 0.000 0.312 13 V C -0.697 175.505 176.094 0.181 0.000 1.072 13 V CA -0.588 61.864 62.300 0.252 0.000 0.937 13 V CB 1.914 33.880 31.823 0.238 0.000 1.013 13 V HN 1.233 nan 8.190 nan 0.000 0.430 14 M N 5.953 125.639 119.600 0.143 0.000 2.446 14 M HA 0.899 5.379 4.480 -0.002 0.000 0.294 14 M C -1.396 174.959 176.300 0.093 0.000 1.158 14 M CA -0.352 55.021 55.300 0.121 0.000 0.899 14 M CB 2.069 34.744 32.600 0.125 0.000 1.687 14 M HN 1.048 nan 8.290 nan 0.000 0.455 15 A N 2.396 125.265 122.820 0.083 0.000 2.549 15 A HA 0.942 5.261 4.320 -0.002 0.000 0.297 15 A C -1.027 176.592 177.584 0.059 0.000 1.061 15 A CA -0.306 51.770 52.037 0.065 0.000 0.690 15 A CB 1.936 20.978 19.000 0.071 0.000 1.287 15 A HN 1.090 nan 8.150 nan 0.000 0.402 16 G N 1.259 110.085 108.800 0.044 0.000 2.753 16 G HA2 0.547 4.507 3.960 -0.002 0.000 0.297 16 G HA3 0.547 4.507 3.960 -0.002 0.000 0.297 16 G C -0.900 174.019 174.900 0.032 0.000 1.430 16 G CA -0.161 44.962 45.100 0.038 0.000 1.040 16 G HN 0.965 nan 8.290 nan 0.000 0.530 17 D N 0.617 121.038 120.400 0.033 0.000 2.349 17 D HA 0.106 4.745 4.640 -0.002 0.000 0.239 17 D C 0.298 176.606 176.300 0.014 0.000 1.315 17 D CA -0.319 53.695 54.000 0.024 0.000 0.937 17 D CB 1.232 42.041 40.800 0.016 0.000 1.133 17 D HN 0.272 nan 8.370 nan 0.000 0.489 18 R N -0.842 119.660 120.500 0.004 0.000 2.476 18 R HA 0.137 4.476 4.340 -0.002 0.000 0.276 18 R C 0.682 176.980 176.300 -0.002 0.000 0.941 18 R CA -0.476 55.625 56.100 0.002 0.000 1.088 18 R CB -0.084 30.215 30.300 -0.002 0.000 1.216 18 R HN 0.457 nan 8.270 nan 0.000 0.533 19 R N 1.748 122.244 120.500 -0.007 0.000 2.615 19 R HA 0.233 4.572 4.340 -0.002 0.000 0.270 19 R C -0.461 175.840 176.300 0.001 0.000 1.081 19 R CA 0.181 56.275 56.100 -0.009 0.000 1.154 19 R CB 0.745 31.034 30.300 -0.019 0.000 1.063 19 R HN 0.083 nan 8.270 nan 0.000 0.519 20 S N 0.347 116.048 115.700 0.001 0.000 2.543 20 S HA 0.469 4.938 4.470 -0.002 0.000 0.271 20 S C -1.058 173.542 174.600 0.001 0.000 1.148 20 S CA -0.707 57.496 58.200 0.005 0.000 0.914 20 S CB 1.564 64.772 63.200 0.013 0.000 1.096 20 S HN 0.753 nan 8.310 nan 0.000 0.471 21 T N -0.279 114.276 114.554 0.001 0.000 2.932 21 T HA 0.681 5.030 4.350 -0.002 0.000 0.289 21 T C -0.643 174.057 174.700 0.000 0.000 1.039 21 T CA -0.697 61.402 62.100 -0.001 0.000 1.024 21 T CB 1.784 70.650 68.868 -0.003 0.000 1.090 21 T HN 0.734 nan 8.240 nan 0.000 0.496 22 Q N 0.699 120.498 119.800 -0.001 0.000 2.700 22 Q HA 0.504 4.843 4.340 -0.002 0.000 0.249 22 Q C 0.788 176.787 176.000 -0.001 0.000 1.033 22 Q CA 0.497 56.300 55.803 -0.000 0.000 0.804 22 Q CB -0.207 28.531 28.738 0.000 0.000 1.164 22 Q HN 1.309 nan 8.270 nan 0.000 0.500 23 G N 2.696 111.495 108.800 -0.001 0.000 2.588 23 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.273 23 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.273 23 G C 0.583 175.481 174.900 -0.003 0.000 1.211 23 G CA 0.262 45.361 45.100 -0.001 0.000 0.958 23 G HN 0.535 nan 8.290 nan 0.000 0.543 24 N N 0.540 119.238 118.700 -0.004 0.000 2.409 24 N HA 0.195 4.934 4.740 -0.002 0.000 0.174 24 N C 1.371 176.876 175.510 -0.008 0.000 1.037 24 N CA 0.512 53.558 53.050 -0.007 0.000 0.898 24 N CB -0.115 38.368 38.487 -0.007 0.000 1.010 24 N HN 0.562 nan 8.380 nan 0.000 0.445 25 M N 0.962 120.558 119.600 -0.007 0.000 2.245 25 M HA 0.105 4.584 4.480 -0.002 0.000 0.344 25 M C 0.030 176.326 176.300 -0.008 0.000 1.170 25 M CA 0.350 55.646 55.300 -0.007 0.000 1.135 25 M CB 0.979 33.576 32.600 -0.005 0.000 1.574 25 M HN -0.101 nan 8.290 nan 0.000 0.452 26 I N 2.410 122.974 120.570 -0.010 0.000 2.337 26 I HA 0.041 4.210 4.170 -0.002 0.000 0.291 26 I C 0.898 177.010 176.117 -0.007 0.000 1.046 26 I CA 0.054 61.347 61.300 -0.011 0.000 1.324 26 I CB 0.929 38.919 38.000 -0.016 0.000 1.409 26 I HN 0.838 nan 8.210 nan 0.000 0.494 27 S N 3.436 119.134 115.700 -0.004 0.000 2.523 27 S HA 0.351 4.820 4.470 -0.002 0.000 0.217 27 S C 0.550 175.151 174.600 0.003 0.000 0.996 27 S CA -0.142 58.058 58.200 0.000 0.000 0.921 27 S CB 0.646 63.847 63.200 0.003 0.000 0.829 27 S HN 0.711 nan 8.310 nan 0.000 0.495 28 G N 0.410 109.211 108.800 0.001 0.000 2.759 28 G HA2 0.558 4.517 3.960 -0.002 0.000 0.297 28 G HA3 0.558 4.517 3.960 -0.002 0.000 0.297 28 G C -0.283 174.615 174.900 -0.003 0.000 1.434 28 G CA -0.941 44.161 45.100 0.003 0.000 0.980 28 G HN 0.100 nan 8.290 nan 0.000 0.531 29 R N 0.334 120.831 120.500 -0.004 0.000 2.446 29 R HA 0.155 4.494 4.340 -0.002 0.000 0.254 29 R C 0.218 176.513 176.300 -0.009 0.000 0.918 29 R CA 0.298 56.389 56.100 -0.014 0.000 1.069 29 R CB 1.048 31.334 30.300 -0.022 0.000 1.194 29 R HN 0.647 nan 8.270 nan 0.000 0.534 30 D N 0.261 120.665 120.400 0.005 0.000 2.469 30 D HA 0.034 4.673 4.640 -0.002 0.000 0.213 30 D C 0.401 176.714 176.300 0.022 0.000 1.135 30 D CA -0.126 53.883 54.000 0.015 0.000 0.834 30 D CB 0.354 41.167 40.800 0.021 0.000 1.009 30 D HN -0.203 nan 8.370 nan 0.000 0.507 31 V N 2.251 122.178 119.914 0.022 0.000 2.458 31 V HA -0.018 4.102 4.120 -0.002 0.000 0.287 31 V C 0.870 176.977 176.094 0.021 0.000 1.009 31 V CA 0.211 62.532 62.300 0.035 0.000 1.091 31 V CB -0.024 31.820 31.823 0.034 0.000 0.960 31 V HN 0.034 nan 8.190 nan 0.000 0.476 32 R N 4.827 125.341 120.500 0.023 0.000 2.265 32 R HA 0.316 4.655 4.340 -0.002 0.000 0.314 32 R C 0.426 176.688 176.300 -0.063 0.000 1.053 32 R CA -0.334 55.711 56.100 -0.091 0.000 0.931 32 R CB 1.133 31.302 30.300 -0.217 0.000 1.024 32 R HN 0.630 nan 8.270 nan 0.000 0.457 33 K N 0.932 121.276 120.400 -0.094 0.000 2.412 33 K HA 0.168 4.487 4.320 -0.002 0.000 0.202 33 K C -0.138 176.466 176.600 0.006 0.000 1.102 33 K CA 0.152 56.457 56.287 0.029 0.000 1.027 33 K CB 1.238 33.763 32.500 0.041 0.000 0.931 33 K HN 0.207 nan 8.250 nan 0.000 0.557 34 V N 1.895 121.696 119.914 -0.188 0.000 2.417 34 V HA 0.371 4.490 4.120 -0.002 0.000 0.291 34 V C -1.114 174.786 176.094 -0.324 0.000 1.024 34 V CA -0.724 61.512 62.300 -0.108 0.000 0.861 34 V CB 0.776 32.576 31.823 -0.038 0.000 0.985 34 V HN 0.048 nan 8.190 nan 0.000 0.436 35 Y N 3.399 123.758 120.300 0.099 0.000 2.576 35 Y HA 0.599 5.148 4.550 -0.002 0.000 0.346 35 Y C 0.048 176.010 175.900 0.103 0.000 1.018 35 Y CA -0.942 57.214 58.100 0.093 0.000 1.050 35 Y CB 2.071 40.588 38.460 0.094 0.000 1.280 35 Y HN 0.423 nan 8.280 nan 0.000 0.474 36 I N 2.207 122.928 120.570 0.251 0.000 2.291 36 I HA 0.081 4.250 4.170 -0.002 0.000 0.292 36 I C 1.035 177.250 176.117 0.162 0.000 1.064 36 I CA -0.088 61.315 61.300 0.172 0.000 1.269 36 I CB 1.128 39.192 38.000 0.106 0.000 1.418 36 I HN 0.881 nan 8.210 nan 0.000 0.485 37 T N 1.245 115.909 114.554 0.183 0.000 2.821 37 T HA -0.083 4.266 4.350 -0.002 0.000 0.267 37 T C 0.442 175.170 174.700 0.047 0.000 1.046 37 T CA 1.065 63.251 62.100 0.143 0.000 1.139 37 T CB -0.122 68.912 68.868 0.276 0.000 0.871 37 T HN 0.712 nan 8.240 nan 0.000 0.454 38 D N -0.676 119.764 120.400 0.067 0.000 2.825 38 D HA 0.220 4.859 4.640 -0.002 0.000 0.327 38 D C -0.084 176.235 176.300 0.031 0.000 1.277 38 D CA -0.676 53.347 54.000 0.038 0.000 0.950 38 D CB 0.328 41.146 40.800 0.031 0.000 1.438 38 D HN -0.176 nan 8.370 nan 0.000 0.526 39 D N -0.951 119.452 120.400 0.005 0.000 2.117 39 D HA -0.127 4.512 4.640 -0.002 0.000 0.197 39 D C 0.723 176.823 176.300 -0.333 0.000 0.987 39 D CA 1.547 55.450 54.000 -0.163 0.000 0.829 39 D CB -0.094 40.606 40.800 -0.166 0.000 0.961 39 D HN 0.414 nan 8.370 nan 0.000 0.460 40 Y N -0.197 120.158 120.300 0.092 0.000 2.555 40 Y HA 0.186 4.736 4.550 -0.001 0.000 0.259 40 Y C 0.534 176.547 175.900 0.188 0.000 1.179 40 Y CA -0.258 57.921 58.100 0.132 0.000 1.230 40 Y CB 0.596 39.154 38.460 0.162 0.000 1.146 40 Y HN -0.165 nan 8.280 nan 0.000 0.526 41 T N -1.765 112.947 114.554 0.263 0.000 2.900 41 T HA 0.907 5.256 4.350 -0.002 0.000 0.303 41 T C -0.787 174.055 174.700 0.236 0.000 1.142 41 T CA -0.885 61.389 62.100 0.290 0.000 1.007 41 T CB 2.234 71.306 68.868 0.341 0.000 1.156 41 T HN 0.046 nan 8.240 nan 0.000 0.490 42 A N 1.418 124.389 122.820 0.252 0.000 2.549 42 A HA 0.896 5.215 4.320 -0.002 0.000 0.297 42 A C -0.130 177.600 177.584 0.243 0.000 1.061 42 A CA -0.694 51.482 52.037 0.231 0.000 0.690 42 A CB 1.611 20.719 19.000 0.180 0.000 1.287 42 A HN 1.582 nan 8.150 nan 0.000 0.402 43 T N -0.698 114.011 114.554 0.258 0.000 2.841 43 T HA 0.770 5.119 4.350 -0.002 0.000 0.283 43 T C 0.028 174.864 174.700 0.228 0.000 1.000 43 T CA -0.028 62.219 62.100 0.244 0.000 0.977 43 T CB 1.661 70.700 68.868 0.285 0.000 0.979 43 T HN 1.696 nan 8.240 nan 0.000 0.446 44 G N 2.222 111.124 108.800 0.170 0.000 2.513 44 G HA2 0.651 4.610 3.960 -0.002 0.000 0.317 44 G HA3 0.651 4.610 3.960 -0.002 0.000 0.317 44 G C -1.277 173.673 174.900 0.083 0.000 1.277 44 G CA -0.832 44.346 45.100 0.131 0.000 0.955 44 G HN 0.740 nan 8.290 nan 0.000 0.484 45 I N 1.282 121.891 120.570 0.064 0.000 2.465 45 I HA 0.465 4.634 4.170 -0.002 0.000 0.291 45 I C 0.694 176.815 176.117 0.006 0.000 1.014 45 I CA -0.829 60.459 61.300 -0.019 0.000 1.093 45 I CB 2.313 40.260 38.000 -0.088 0.000 1.267 45 I HN 0.565 nan 8.210 nan 0.000 0.431 46 A N 4.936 127.751 122.820 -0.008 0.000 3.063 46 A HA 0.711 5.030 4.320 -0.002 0.000 0.263 46 A C 0.558 178.141 177.584 -0.003 0.000 1.736 46 A CA 0.320 52.361 52.037 0.006 0.000 1.408 46 A CB -1.242 17.764 19.000 0.010 0.000 1.108 46 A HN 0.879 nan 8.150 nan 0.000 0.621 47 G N -0.547 108.256 108.800 0.005 0.000 3.021 47 G HA2 0.577 4.536 3.960 -0.002 0.000 0.290 47 G HA3 0.577 4.536 3.960 -0.002 0.000 0.290 47 G C 0.089 175.001 174.900 0.019 0.000 1.291 47 G CA 0.219 45.319 45.100 0.000 0.000 0.834 47 G HN 0.720 nan 8.290 nan 0.000 0.564 48 T N -1.777 112.787 114.554 0.017 0.000 2.802 48 T HA 0.420 4.769 4.350 -0.002 0.000 0.305 48 T C 1.884 176.614 174.700 0.051 0.000 1.053 48 T CA 0.978 63.094 62.100 0.027 0.000 1.058 48 T CB 1.088 69.968 68.868 0.020 0.000 0.988 48 T HN 1.433 nan 8.240 nan 0.000 0.539 49 A N 2.128 124.982 122.820 0.057 0.000 1.917 49 A HA 0.050 4.369 4.320 -0.002 0.000 0.219 49 A C 2.720 180.360 177.584 0.092 0.000 1.182 49 A CA 2.345 54.435 52.037 0.088 0.000 0.633 49 A CB -1.617 17.429 19.000 0.076 0.000 0.819 49 A HN 1.352 nan 8.150 nan 0.000 0.448 50 A N -0.788 122.066 122.820 0.057 0.000 1.898 50 A HA 0.042 4.361 4.320 -0.002 0.000 0.216 50 A C 2.243 179.851 177.584 0.040 0.000 1.181 50 A CA 1.724 53.784 52.037 0.039 0.000 0.620 50 A CB -0.946 18.069 19.000 0.026 0.000 0.819 50 A HN 0.423 nan 8.150 nan 0.000 0.442 51 V N 0.036 119.975 119.914 0.043 0.000 2.295 51 V HA -0.271 3.848 4.120 -0.002 0.000 0.246 51 V C 3.069 179.211 176.094 0.079 0.000 1.049 51 V CA 2.002 64.327 62.300 0.043 0.000 1.024 51 V CB -1.350 30.477 31.823 0.006 0.000 0.648 51 V HN 0.612 nan 8.190 nan 0.000 0.447 52 A N 0.160 123.040 122.820 0.100 0.000 1.908 52 A HA -0.162 4.157 4.320 -0.002 0.000 0.218 52 A C 2.329 179.993 177.584 0.134 0.000 1.181 52 A CA 2.414 54.560 52.037 0.182 0.000 0.627 52 A CB -0.652 18.514 19.000 0.276 0.000 0.818 52 A HN 0.435 nan 8.150 nan 0.000 0.445 53 V N -0.823 119.082 119.914 -0.016 0.000 2.302 53 V HA -0.127 3.993 4.120 -0.002 0.000 0.243 53 V C 2.297 178.290 176.094 -0.169 0.000 1.036 53 V CA 1.597 63.688 62.300 -0.349 0.000 1.020 53 V CB -1.051 30.603 31.823 -0.282 0.000 0.657 53 V HN 0.403 nan 8.190 nan 0.000 0.453 54 E N -0.021 120.153 120.200 -0.044 0.000 2.160 54 E HA -0.209 4.140 4.350 -0.002 0.000 0.195 54 E C 1.899 178.515 176.600 0.028 0.000 0.991 54 E CA 1.568 57.960 56.400 -0.012 0.000 0.810 54 E CB -0.348 29.362 29.700 0.017 0.000 0.742 54 E HN 0.702 nan 8.360 nan 0.000 0.466 55 F N 0.957 120.869 119.950 -0.064 0.000 2.118 55 F HA -0.058 4.467 4.527 -0.002 0.000 0.293 55 F C 2.306 178.097 175.800 -0.015 0.000 1.102 55 F CA 1.365 59.338 58.000 -0.046 0.000 1.247 55 F CB -0.269 38.699 39.000 -0.053 0.000 1.017 55 F HN -0.010 nan 8.300 nan 0.000 0.475 56 A N 0.739 123.615 122.820 0.093 0.000 1.917 56 A HA -0.272 4.047 4.320 -0.002 0.000 0.219 56 A C 2.300 179.850 177.584 -0.057 0.000 1.182 56 A CA 2.039 54.099 52.037 0.038 0.000 0.633 56 A CB -1.009 18.034 19.000 0.071 0.000 0.819 56 A HN 0.500 nan 8.150 nan 0.000 0.448 57 R N -1.005 119.425 120.500 -0.117 0.000 2.083 57 R HA -0.169 4.170 4.340 -0.002 0.000 0.237 57 R C 2.071 178.312 176.300 -0.098 0.000 1.137 57 R CA 1.850 57.885 56.100 -0.108 0.000 0.951 57 R CB -0.442 29.790 30.300 -0.112 0.000 0.851 57 R HN 0.441 nan 8.270 nan 0.000 0.434 58 L N -0.040 121.107 121.223 -0.127 0.000 2.017 58 L HA -0.187 4.152 4.340 -0.002 0.000 0.208 58 L C 2.011 178.802 176.870 -0.131 0.000 1.073 58 L CA 1.792 56.549 54.840 -0.139 0.000 0.745 58 L CB -1.025 40.933 42.059 -0.168 0.000 0.894 58 L HN 0.245 nan 8.230 nan 0.000 0.432 59 Y N 0.368 120.454 120.300 -0.357 0.000 2.181 59 Y HA -0.206 4.343 4.550 -0.002 0.000 0.288 59 Y C 2.415 178.218 175.900 -0.161 0.000 1.146 59 Y CA 1.612 59.523 58.100 -0.315 0.000 1.164 59 Y CB -0.813 37.410 38.460 -0.395 0.000 0.982 59 Y HN 0.263 nan 8.280 nan 0.000 0.515 60 A N -0.807 121.927 122.820 -0.142 0.000 1.902 60 A HA -0.151 4.168 4.320 -0.002 0.000 0.217 60 A C 2.439 179.933 177.584 -0.150 0.000 1.181 60 A CA 2.004 53.938 52.037 -0.172 0.000 0.623 60 A CB -1.332 17.632 19.000 -0.060 0.000 0.818 60 A HN 0.315 nan 8.150 nan 0.000 0.443 61 V N 0.088 119.938 119.914 -0.107 0.000 2.295 61 V HA -0.267 3.852 4.120 -0.002 0.000 0.246 61 V C 2.528 178.588 176.094 -0.057 0.000 1.049 61 V CA 2.243 64.502 62.300 -0.068 0.000 1.024 61 V CB -0.728 31.051 31.823 -0.072 0.000 0.648 61 V HN 0.597 nan 8.190 nan 0.000 0.447 62 E N -0.155 119.978 120.200 -0.112 0.000 2.049 62 E HA -0.240 4.109 4.350 -0.002 0.000 0.198 62 E C 2.256 178.823 176.600 -0.055 0.000 1.007 62 E CA 1.674 58.025 56.400 -0.082 0.000 0.809 62 E CB -0.231 29.407 29.700 -0.103 0.000 0.749 62 E HN 0.515 nan 8.360 nan 0.000 0.450 63 L N 0.380 121.468 121.223 -0.226 0.000 2.012 63 L HA -0.226 4.113 4.340 -0.002 0.000 0.210 63 L C 2.730 179.587 176.870 -0.021 0.000 1.073 63 L CA 1.646 56.365 54.840 -0.203 0.000 0.748 63 L CB -0.518 41.315 42.059 -0.377 0.000 0.891 63 L HN 0.206 nan 8.230 nan 0.000 0.431 64 E N -0.609 119.579 120.200 -0.020 0.000 2.072 64 E HA -0.288 4.061 4.350 -0.002 0.000 0.191 64 E C 2.263 178.901 176.600 0.062 0.000 0.985 64 E CA 1.051 57.465 56.400 0.024 0.000 0.801 64 E CB -0.213 29.491 29.700 0.006 0.000 0.750 64 E HN 0.441 nan 8.360 nan 0.000 0.452 65 H N -0.550 118.513 119.070 -0.013 0.000 2.321 65 H HA -0.260 4.295 4.556 -0.002 0.000 0.295 65 H C 1.977 177.317 175.328 0.020 0.000 1.102 65 H CA 2.215 58.260 56.048 -0.004 0.000 1.266 65 H CB -0.382 29.375 29.762 -0.009 0.000 1.363 65 H HN 0.424 nan 8.280 nan 0.000 0.492 66 Y N 1.307 121.596 120.300 -0.018 0.000 2.181 66 Y HA -0.172 4.377 4.550 -0.001 0.000 0.288 66 Y C 2.817 178.662 175.900 -0.092 0.000 1.146 66 Y CA 1.970 60.030 58.100 -0.066 0.000 1.164 66 Y CB -0.245 38.199 38.460 -0.028 0.000 0.982 66 Y HN 0.314 nan 8.280 nan 0.000 0.515 67 E N 0.304 120.564 120.200 0.099 0.000 2.072 67 E HA -0.216 4.133 4.350 -0.002 0.000 0.191 67 E C 2.023 178.558 176.600 -0.109 0.000 0.985 67 E CA 1.315 57.728 56.400 0.022 0.000 0.801 67 E CB -0.042 29.705 29.700 0.078 0.000 0.750 67 E HN 0.499 nan 8.360 nan 0.000 0.452 68 K N 0.219 120.547 120.400 -0.120 0.000 2.097 68 K HA -0.109 4.210 4.320 -0.002 0.000 0.206 68 K C 2.301 178.777 176.600 -0.207 0.000 1.049 68 K CA 0.986 57.190 56.287 -0.139 0.000 0.933 68 K CB -0.073 32.352 32.500 -0.124 0.000 0.717 68 K HN 0.228 nan 8.250 nan 0.000 0.442 69 L N 0.834 121.867 121.223 -0.316 0.000 2.056 69 L HA -0.146 4.193 4.340 -0.002 0.000 0.207 69 L C 1.768 178.450 176.870 -0.313 0.000 1.078 69 L CA 1.103 55.745 54.840 -0.330 0.000 0.749 69 L CB -0.082 41.731 42.059 -0.409 0.000 0.901 69 L HN 0.156 nan 8.230 nan 0.000 0.433 70 E N -0.949 118.997 120.200 -0.424 0.000 2.498 70 E HA 0.141 4.490 4.350 -0.002 0.000 0.203 70 E C 1.489 177.964 176.600 -0.209 0.000 1.013 70 E CA 0.736 56.904 56.400 -0.386 0.000 0.927 70 E CB 1.059 30.331 29.700 -0.714 0.000 1.012 70 E HN 0.431 nan 8.360 nan 0.000 0.482 71 G N 1.282 109.989 108.800 -0.156 0.000 2.320 71 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.242 71 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.242 71 G C 0.579 175.468 174.900 -0.019 0.000 1.033 71 G CA 0.640 45.697 45.100 -0.071 0.000 0.620 71 G HN 0.333 nan 8.290 nan 0.000 0.517 72 V N -2.787 117.127 119.914 0.001 0.000 3.074 72 V HA 0.919 5.038 4.120 -0.002 0.000 0.314 72 V C -2.689 173.516 176.094 0.185 0.000 1.117 72 V CA -2.581 59.771 62.300 0.087 0.000 1.014 72 V CB 2.016 33.904 31.823 0.108 0.000 1.057 72 V HN 0.081 nan 8.190 nan 0.000 0.438 73 P HA 0.417 nan 4.420 nan 0.000 0.276 73 P C -0.328 177.036 177.300 0.106 0.000 1.244 73 P CA -0.479 62.715 63.100 0.157 0.000 0.801 73 P CB 0.479 32.225 31.700 0.077 0.000 1.006 74 L N 0.916 122.076 121.223 -0.105 0.000 2.483 74 L HA 0.097 4.436 4.340 -0.002 0.000 0.276 74 L C 1.428 178.188 176.870 -0.184 0.000 1.213 74 L CA 0.066 54.719 54.840 -0.313 0.000 0.843 74 L CB -0.221 41.535 42.059 -0.504 0.000 1.107 74 L HN 0.503 nan 8.230 nan 0.000 0.487 75 T N -1.191 113.263 114.554 -0.166 0.000 2.795 75 T HA -0.047 4.302 4.350 -0.002 0.000 0.314 75 T C 0.932 175.570 174.700 -0.104 0.000 1.069 75 T CA -0.187 61.825 62.100 -0.146 0.000 1.071 75 T CB 0.404 69.228 68.868 -0.074 0.000 0.988 75 T HN 0.437 nan 8.240 nan 0.000 0.543 76 F N 1.812 121.652 119.950 -0.183 0.000 2.095 76 F HA 0.001 4.526 4.527 -0.002 0.000 0.298 76 F C 2.667 178.384 175.800 -0.138 0.000 1.104 76 F CA 1.849 59.769 58.000 -0.133 0.000 1.232 76 F CB -1.137 37.796 39.000 -0.112 0.000 0.987 76 F HN 0.790 nan 8.300 nan 0.000 0.475 77 A N 0.311 123.069 122.820 -0.103 0.000 1.903 77 A HA -0.198 4.121 4.320 -0.002 0.000 0.219 77 A C 2.540 179.937 177.584 -0.312 0.000 1.191 77 A CA 2.086 53.986 52.037 -0.227 0.000 0.638 77 A CB -1.870 17.062 19.000 -0.113 0.000 0.823 77 A HN 0.529 nan 8.150 nan 0.000 0.451 78 G N -0.536 108.114 108.800 -0.251 0.000 2.440 78 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.218 78 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.218 78 G C 1.668 176.388 174.900 -0.301 0.000 1.154 78 G CA 1.189 46.127 45.100 -0.270 0.000 0.767 78 G HN 0.611 nan 8.290 nan 0.000 0.552 79 K N -0.074 120.122 120.400 -0.340 0.000 2.032 79 K HA -0.013 4.306 4.320 -0.002 0.000 0.209 79 K C 2.448 178.905 176.600 -0.239 0.000 1.048 79 K CA 1.123 57.243 56.287 -0.278 0.000 0.927 79 K CB -0.278 32.023 32.500 -0.331 0.000 0.712 79 K HN 0.336 nan 8.250 nan 0.000 0.441 80 I N 1.359 121.636 120.570 -0.487 0.000 2.179 80 I HA -0.312 3.857 4.170 -0.002 0.000 0.242 80 I C 2.293 178.189 176.117 -0.367 0.000 1.088 80 I CA 1.006 62.026 61.300 -0.467 0.000 1.357 80 I CB -0.399 37.169 38.000 -0.721 0.000 1.051 80 I HN 0.221 nan 8.210 nan 0.000 0.409 81 N N 1.148 119.618 118.700 -0.383 0.000 2.018 81 N HA -0.215 4.524 4.740 -0.002 0.000 0.196 81 N C 1.929 177.373 175.510 -0.110 0.000 1.043 81 N CA 1.641 54.538 53.050 -0.255 0.000 0.856 81 N CB -0.099 38.265 38.487 -0.206 0.000 1.042 81 N HN 0.063 nan 8.380 nan 0.000 0.423 82 R N 0.663 121.115 120.500 -0.080 0.000 2.103 82 R HA -0.102 4.237 4.340 -0.002 0.000 0.242 82 R C 2.222 178.555 176.300 0.054 0.000 1.142 82 R CA 0.549 56.649 56.100 -0.001 0.000 0.960 82 R CB -1.414 28.889 30.300 0.004 0.000 0.858 82 R HN 0.407 nan 8.270 nan 0.000 0.439 83 L N 0.340 121.603 121.223 0.066 0.000 1.989 83 L HA -0.188 4.151 4.340 -0.002 0.000 0.211 83 L C 2.269 179.114 176.870 -0.041 0.000 1.071 83 L CA 1.841 56.618 54.840 -0.106 0.000 0.749 83 L CB -0.543 41.400 42.059 -0.193 0.000 0.890 83 L HN 0.205 nan 8.230 nan 0.000 0.431 84 A N 0.055 122.935 122.820 0.100 0.000 1.902 84 A HA -0.234 4.085 4.320 -0.002 0.000 0.217 84 A C 2.094 179.745 177.584 0.113 0.000 1.181 84 A CA 1.748 53.935 52.037 0.250 0.000 0.623 84 A CB -0.716 18.463 19.000 0.299 0.000 0.818 84 A HN 0.475 nan 8.150 nan 0.000 0.443 85 I N -0.923 119.683 120.570 0.060 0.000 2.163 85 I HA -0.339 3.830 4.170 -0.002 0.000 0.243 85 I C 2.740 178.872 176.117 0.025 0.000 1.085 85 I CA 2.104 63.430 61.300 0.043 0.000 1.347 85 I CB -0.258 37.755 38.000 0.023 0.000 1.044 85 I HN 0.525 nan 8.210 nan 0.000 0.408 86 M N 0.320 119.923 119.600 0.006 0.000 2.108 86 M HA -0.211 4.268 4.480 -0.002 0.000 0.261 86 M C 2.257 178.578 176.300 0.034 0.000 1.066 86 M CA 1.873 57.172 55.300 -0.001 0.000 1.107 86 M CB -0.038 32.525 32.600 -0.062 0.000 1.356 86 M HN 0.027 nan 8.290 nan 0.000 0.406 87 V N 0.676 120.584 119.914 -0.010 0.000 2.261 87 V HA -0.273 3.847 4.120 -0.002 0.000 0.246 87 V C 2.360 178.440 176.094 -0.023 0.000 1.047 87 V CA 2.131 64.385 62.300 -0.077 0.000 1.015 87 V CB -0.804 30.787 31.823 -0.386 0.000 0.642 87 V HN 0.508 nan 8.190 nan 0.000 0.446 88 R N 0.065 120.577 120.500 0.021 0.000 2.120 88 R HA -0.110 4.230 4.340 -0.002 0.000 0.234 88 R C 2.410 178.726 176.300 0.027 0.000 1.123 88 R CA 1.288 57.412 56.100 0.040 0.000 0.975 88 R CB -0.764 29.578 30.300 0.070 0.000 0.866 88 R HN 0.612 nan 8.270 nan 0.000 0.446 89 G N 1.037 109.852 108.800 0.025 0.000 2.422 89 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.218 89 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.218 89 G C 1.165 176.076 174.900 0.018 0.000 1.146 89 G CA 0.680 45.792 45.100 0.020 0.000 0.769 89 G HN 0.266 nan 8.290 nan 0.000 0.547 90 N N -0.029 118.684 118.700 0.021 0.000 2.424 90 N HA 0.115 4.854 4.740 -0.002 0.000 0.178 90 N C 1.954 177.465 175.510 0.000 0.000 1.060 90 N CA 0.181 53.241 53.050 0.017 0.000 0.901 90 N CB 0.098 38.606 38.487 0.035 0.000 0.979 90 N HN 0.278 nan 8.380 nan 0.000 0.451 91 L N -0.151 121.071 121.223 -0.003 0.000 2.509 91 L HA 0.186 4.525 4.340 -0.002 0.000 0.222 91 L C 1.942 178.814 176.870 0.003 0.000 1.123 91 L CA 0.226 55.063 54.840 -0.005 0.000 0.856 91 L CB -0.043 42.014 42.059 -0.003 0.000 0.985 91 L HN 0.084 nan 8.230 nan 0.000 0.456 92 A N 0.210 123.035 122.820 0.008 0.000 1.924 92 A HA 0.307 4.626 4.320 -0.002 0.000 0.211 92 A C 1.624 179.212 177.584 0.005 0.000 1.198 92 A CA 0.609 52.651 52.037 0.008 0.000 0.657 92 A CB -0.315 18.692 19.000 0.011 0.000 0.852 92 A HN 0.260 nan 8.150 nan 0.000 0.454 100 A N 1.685 124.437 122.820 -0.112 0.000 2.506 100 A HA 0.687 5.006 4.320 -0.002 0.000 0.320 100 A C -0.443 176.996 177.584 -0.240 0.000 1.424 100 A CA -0.183 51.756 52.037 -0.163 0.000 1.044 100 A CB 0.209 19.093 19.000 -0.194 0.000 1.140 100 A HN 0.241 nan 8.150 nan 0.000 0.538 101 L N 4.638 125.765 121.223 -0.160 0.000 2.265 101 L HA 0.445 4.784 4.340 -0.002 0.000 0.289 101 L C -2.197 174.601 176.870 -0.121 0.000 1.033 101 L CA -2.098 52.660 54.840 -0.137 0.000 0.814 101 L CB 0.681 42.733 42.059 -0.011 0.000 1.203 101 L HN 0.385 nan 8.230 nan 0.000 0.423 102 P HA 0.341 nan 4.420 nan 0.000 0.276 102 P C -0.809 176.577 177.300 0.144 0.000 1.252 102 P CA -0.577 62.452 63.100 -0.120 0.000 0.802 102 P CB 1.270 32.795 31.700 -0.290 0.000 1.035 103 L N 2.016 123.324 121.223 0.142 0.000 2.406 103 L HA 0.485 4.824 4.340 -0.002 0.000 0.272 103 L C -1.258 175.728 176.870 0.193 0.000 0.980 103 L CA -1.063 53.883 54.840 0.177 0.000 0.831 103 L CB 1.610 43.744 42.059 0.126 0.000 1.253 103 L HN 0.269 nan 8.230 nan 0.000 0.406 104 L N 4.893 126.250 121.223 0.224 0.000 2.322 104 L HA 0.815 5.154 4.340 -0.002 0.000 0.281 104 L C -0.488 176.525 176.870 0.239 0.000 1.014 104 L CA 0.046 55.024 54.840 0.230 0.000 0.815 104 L CB 1.656 43.855 42.059 0.232 0.000 1.247 104 L HN 0.643 nan 8.230 nan 0.000 0.421 105 A N 3.364 126.329 122.820 0.241 0.000 2.342 105 A HA 0.954 5.273 4.320 -0.002 0.000 0.323 105 A C -0.217 177.538 177.584 0.285 0.000 1.125 105 A CA 0.139 52.314 52.037 0.230 0.000 0.785 105 A CB 1.255 20.366 19.000 0.185 0.000 1.221 105 A HN 0.999 nan 8.150 nan 0.000 0.463 106 G N -0.580 108.378 108.800 0.263 0.000 2.660 106 G HA2 0.529 4.488 3.960 -0.002 0.000 0.290 106 G HA3 0.529 4.488 3.960 -0.002 0.000 0.290 106 G C -2.096 172.863 174.900 0.098 0.000 1.432 106 G CA -0.406 44.873 45.100 0.297 0.000 0.807 106 G HN 0.884 nan 8.290 nan 0.000 0.485 107 Y N 0.644 120.951 120.300 0.011 0.000 2.391 107 Y HA 0.552 5.102 4.550 -0.001 0.000 0.341 107 Y C -1.118 174.654 175.900 -0.214 0.000 0.965 107 Y CA -0.837 57.209 58.100 -0.091 0.000 1.067 107 Y CB 2.402 40.928 38.460 0.109 0.000 1.199 107 Y HN 0.466 nan 8.280 nan 0.000 0.450 108 D N 6.602 126.656 120.400 -0.577 0.000 2.428 108 D HA 0.157 4.796 4.640 -0.002 0.000 0.221 108 D C 1.183 177.300 176.300 -0.304 0.000 1.123 108 D CA -0.229 53.521 54.000 -0.416 0.000 0.869 108 D CB 0.536 41.054 40.800 -0.471 0.000 1.032 108 D HN 0.649 nan 8.370 nan 0.000 0.506 109 I N 1.301 121.787 120.570 -0.140 0.000 2.394 109 I HA -0.162 4.007 4.170 -0.002 0.000 0.251 109 I C 0.957 177.142 176.117 0.114 0.000 1.136 109 I CA 0.770 62.071 61.300 0.002 0.000 1.425 109 I CB -0.532 37.413 38.000 -0.090 0.000 1.079 109 I HN 0.267 nan 8.210 nan 0.000 0.425 110 H N 2.106 121.118 119.070 -0.097 0.000 2.567 110 H HA 0.347 4.902 4.556 -0.002 0.000 0.276 110 H C 1.102 176.383 175.328 -0.079 0.000 1.016 110 H CA -0.185 55.825 56.048 -0.065 0.000 1.186 110 H CB -0.615 29.124 29.762 -0.038 0.000 1.351 110 H HN 0.449 nan 8.280 nan 0.000 0.605 111 A N 0.550 123.361 122.820 -0.014 0.000 2.440 111 A HA 0.238 4.558 4.320 -0.002 0.000 0.251 111 A C 1.634 179.182 177.584 -0.059 0.000 1.089 111 A CA 0.276 52.266 52.037 -0.078 0.000 0.779 111 A CB 0.338 19.219 19.000 -0.197 0.000 1.022 111 A HN 0.466 nan 8.150 nan 0.000 0.492 112 S N 1.530 117.202 115.700 -0.046 0.000 2.353 112 S HA -0.156 4.313 4.470 -0.002 0.000 0.222 112 S C 0.648 175.226 174.600 -0.037 0.000 1.035 112 S CA 1.471 59.651 58.200 -0.035 0.000 1.025 112 S CB -0.400 62.784 63.200 -0.027 0.000 0.902 112 S HN 0.806 nan 8.310 nan 0.000 0.440 113 D N 2.544 122.913 120.400 -0.053 0.000 2.359 113 D HA 0.413 5.052 4.640 -0.002 0.000 0.230 113 D C -2.201 174.057 176.300 -0.071 0.000 1.118 113 D CA -2.700 51.272 54.000 -0.047 0.000 0.844 113 D CB 1.593 42.368 40.800 -0.042 0.000 1.059 113 D HN -0.021 nan 8.370 nan 0.000 0.493 114 P HA -0.063 nan 4.420 nan 0.000 0.226 114 P C 1.199 178.507 177.300 0.014 0.000 1.153 114 P CA 0.550 63.654 63.100 0.006 0.000 0.777 114 P CB 0.406 32.161 31.700 0.092 0.000 0.794 115 Q N -0.189 119.608 119.800 -0.005 0.000 2.079 115 Q HA -0.038 4.301 4.340 -0.002 0.000 0.200 115 Q C 1.322 177.291 176.000 -0.051 0.000 0.974 115 Q CA 1.670 57.473 55.803 0.000 0.000 0.840 115 Q CB -0.632 28.110 28.738 0.006 0.000 0.898 115 Q HN 0.331 nan 8.270 nan 0.000 0.430 116 S N -1.065 114.581 115.700 -0.090 0.000 2.484 116 S HA 0.553 5.022 4.470 -0.002 0.000 0.242 116 S C 0.809 175.273 174.600 -0.227 0.000 1.158 116 S CA 0.056 58.183 58.200 -0.122 0.000 1.162 116 S CB 0.796 63.950 63.200 -0.076 0.000 0.850 116 S HN 0.236 nan 8.310 nan 0.000 0.477 117 A N 0.899 123.498 122.820 -0.367 0.000 2.275 117 A HA 0.585 4.904 4.320 -0.002 0.000 0.212 117 A C 1.279 178.442 177.584 -0.702 0.000 1.201 117 A CA 0.078 51.718 52.037 -0.662 0.000 0.843 117 A CB -0.604 17.695 19.000 -1.168 0.000 0.873 117 A HN 0.700 nan 8.150 nan 0.000 0.492 118 G N 0.153 108.712 108.800 -0.402 0.000 2.441 118 G HA2 0.452 4.411 3.960 -0.002 0.000 0.243 118 G HA3 0.452 4.411 3.960 -0.002 0.000 0.243 118 G C -0.154 174.599 174.900 -0.245 0.000 1.281 118 G CA -0.324 44.631 45.100 -0.241 0.000 0.854 118 G HN 0.240 nan 8.290 nan 0.000 0.560 119 R N 1.040 121.415 120.500 -0.208 0.000 2.621 119 R HA 0.449 4.788 4.340 -0.002 0.000 0.284 119 R C -0.967 175.349 176.300 0.027 0.000 0.998 119 R CA -0.695 55.299 56.100 -0.176 0.000 0.895 119 R CB 2.210 32.182 30.300 -0.546 0.000 1.195 119 R HN 0.472 nan 8.270 nan 0.000 0.450 120 I N 2.317 122.928 120.570 0.069 0.000 2.466 120 I HA 0.444 4.613 4.170 -0.002 0.000 0.289 120 I C -0.574 175.620 176.117 0.128 0.000 1.026 120 I CA -1.100 60.266 61.300 0.111 0.000 1.078 120 I CB 2.422 40.462 38.000 0.067 0.000 1.249 120 I HN 0.086 nan 8.210 nan 0.000 0.429 121 V N 4.756 124.762 119.914 0.153 0.000 2.638 121 V HA 0.547 4.666 4.120 -0.002 0.000 0.306 121 V C -0.167 175.960 176.094 0.056 0.000 1.052 121 V CA -0.422 61.937 62.300 0.097 0.000 0.885 121 V CB 2.123 34.010 31.823 0.105 0.000 0.999 121 V HN 0.901 nan 8.190 nan 0.000 0.424 122 S N 3.530 119.199 115.700 -0.052 0.000 2.671 122 S HA 0.898 5.367 4.470 -0.002 0.000 0.299 122 S C -1.226 173.273 174.600 -0.168 0.000 1.116 122 S CA -0.701 57.512 58.200 0.021 0.000 0.912 122 S CB 2.117 65.340 63.200 0.038 0.000 1.130 122 S HN 0.285 nan 8.310 nan 0.000 0.501 123 F N 1.227 121.200 119.950 0.039 0.000 2.532 123 F HA 0.470 4.996 4.527 -0.001 0.000 0.321 123 F C 0.215 176.014 175.800 -0.000 0.000 1.089 123 F CA -0.751 57.270 58.000 0.036 0.000 0.926 123 F CB 1.636 40.653 39.000 0.028 0.000 1.168 123 F HN 0.778 nan 8.300 nan 0.000 0.459 124 D N 1.200 121.678 120.400 0.130 0.000 2.451 124 D HA 0.378 5.017 4.640 -0.002 0.000 0.259 124 D C 1.145 177.486 176.300 0.068 0.000 1.201 124 D CA -0.327 53.707 54.000 0.056 0.000 1.028 124 D CB 0.467 41.264 40.800 -0.005 0.000 1.095 124 D HN 0.551 nan 8.370 nan 0.000 0.539 125 A N 0.099 122.936 122.820 0.029 0.000 1.997 125 A HA -0.054 4.265 4.320 -0.002 0.000 0.221 125 A C 2.009 179.608 177.584 0.025 0.000 1.172 125 A CA 2.463 54.511 52.037 0.018 0.000 0.645 125 A CB -1.200 17.802 19.000 0.003 0.000 0.813 125 A HN 0.757 nan 8.150 nan 0.000 0.454 126 A N -2.344 120.496 122.820 0.033 0.000 2.345 126 A HA 0.460 4.779 4.320 -0.002 0.000 0.225 126 A C 1.578 179.205 177.584 0.070 0.000 1.243 126 A CA 1.005 53.064 52.037 0.036 0.000 0.875 126 A CB -0.743 18.268 19.000 0.019 0.000 0.929 126 A HN 1.951 nan 8.150 nan 0.000 0.502 127 G N -1.472 107.400 108.800 0.120 0.000 2.132 127 G HA2 -0.015 3.944 3.960 -0.002 0.000 0.234 127 G HA3 -0.015 3.944 3.960 -0.002 0.000 0.234 127 G C 0.538 175.635 174.900 0.328 0.000 0.989 127 G CA 0.053 45.273 45.100 0.201 0.000 0.676 127 G HN 1.381 nan 8.290 nan 0.000 0.522 128 G N 0.361 109.290 108.800 0.215 0.000 2.338 128 G HA2 0.556 4.515 3.960 -0.002 0.000 0.298 128 G HA3 0.556 4.515 3.960 -0.002 0.000 0.298 128 G C 0.734 175.629 174.900 -0.009 0.000 1.140 128 G CA -0.187 44.973 45.100 0.101 0.000 0.860 128 G HN 0.826 nan 8.290 nan 0.000 0.470 129 W N 1.590 122.757 121.300 -0.222 0.000 2.086 129 W HA 0.544 5.204 4.660 -0.001 0.000 0.355 129 W C -0.544 175.745 176.519 -0.383 0.000 1.313 129 W CA -1.146 55.791 57.345 -0.679 0.000 1.358 129 W CB 0.421 29.480 29.460 -0.669 0.000 1.166 129 W HN 0.484 nan 8.180 nan 0.000 0.630 130 N N 0.673 119.254 118.700 -0.199 0.000 2.493 130 N HA 0.318 5.057 4.740 -0.002 0.000 0.279 130 N C -1.669 173.839 175.510 -0.004 0.000 1.082 130 N CA -0.617 52.306 53.050 -0.211 0.000 0.963 130 N CB 1.901 40.263 38.487 -0.209 0.000 1.627 130 N HN 0.329 nan 8.380 nan 0.000 0.499 131 I N 2.058 122.658 120.570 0.049 0.000 2.396 131 I HA 0.215 4.384 4.170 -0.002 0.000 0.292 131 I C -0.097 176.023 176.117 0.005 0.000 0.999 131 I CA -0.556 60.803 61.300 0.099 0.000 1.310 131 I CB 1.356 39.465 38.000 0.181 0.000 1.404 131 I HN 0.399 nan 8.210 nan 0.000 0.496 132 E N 5.916 126.115 120.200 -0.002 0.000 2.130 132 E HA 0.170 4.519 4.350 -0.002 0.000 0.284 132 E C -0.068 176.493 176.600 -0.065 0.000 1.018 132 E CA 0.010 56.376 56.400 -0.057 0.000 0.817 132 E CB 1.083 30.743 29.700 -0.066 0.000 1.078 132 E HN 0.517 nan 8.360 nan 0.000 0.396 133 E N 1.566 121.715 120.200 -0.085 0.000 2.498 133 E HA 0.039 4.388 4.350 -0.002 0.000 0.203 133 E C 0.704 177.241 176.600 -0.104 0.000 1.013 133 E CA 0.020 56.377 56.400 -0.072 0.000 0.927 133 E CB 0.527 30.195 29.700 -0.052 0.000 1.012 133 E HN 0.401 nan 8.360 nan 0.000 0.482 134 E N -0.111 119.973 120.200 -0.192 0.000 2.435 134 E HA 0.003 4.352 4.350 -0.002 0.000 0.195 134 E C 1.158 177.519 176.600 -0.397 0.000 1.029 134 E CA 0.533 56.752 56.400 -0.302 0.000 0.865 134 E CB 0.466 29.885 29.700 -0.468 0.000 0.833 134 E HN 0.380 nan 8.360 nan 0.000 0.510 135 G N 0.763 109.389 108.800 -0.289 0.000 2.254 135 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.225 135 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.225 135 G C 0.006 174.751 174.900 -0.258 0.000 1.003 135 G CA 0.425 45.408 45.100 -0.196 0.000 0.622 135 G HN 0.329 nan 8.290 nan 0.000 0.507 136 Y N -1.344 118.760 120.300 -0.325 0.000 2.669 136 Y HA 0.909 5.458 4.550 -0.001 0.000 0.335 136 Y C -0.430 175.401 175.900 -0.116 0.000 1.116 136 Y CA -1.144 56.819 58.100 -0.228 0.000 1.081 136 Y CB 1.319 39.586 38.460 -0.322 0.000 1.297 136 Y HN 0.451 nan 8.280 nan 0.000 0.484 137 Q N 1.033 120.941 119.800 0.180 0.000 2.647 137 Q HA 0.799 5.138 4.340 -0.002 0.000 0.283 137 Q C -2.173 173.900 176.000 0.122 0.000 0.943 137 Q CA -0.160 55.709 55.803 0.110 0.000 0.813 137 Q CB 2.276 31.036 28.738 0.037 0.000 1.477 137 Q HN 1.383 nan 8.270 nan 0.000 0.393 138 A N 0.860 123.735 122.820 0.092 0.000 2.574 138 A HA 0.842 5.161 4.320 -0.002 0.000 0.297 138 A C -1.380 176.237 177.584 0.055 0.000 1.062 138 A CA 0.010 52.094 52.037 0.077 0.000 0.686 138 A CB 1.224 20.271 19.000 0.077 0.000 1.285 138 A HN 1.406 nan 8.150 nan 0.000 0.403 139 V N -1.070 118.875 119.914 0.052 0.000 3.078 139 V HA 1.037 5.156 4.120 -0.002 0.000 0.311 139 V C 0.292 176.407 176.094 0.034 0.000 1.138 139 V CA 0.072 62.395 62.300 0.038 0.000 1.007 139 V CB 0.991 32.840 31.823 0.043 0.000 1.045 139 V HN 2.962 nan 8.190 nan 0.000 0.432 140 G N 2.035 110.848 108.800 0.023 0.000 2.525 140 G HA2 0.089 4.048 3.960 -0.002 0.000 0.685 140 G HA3 0.089 4.048 3.960 -0.002 0.000 0.685 140 G C 0.551 175.468 174.900 0.029 0.000 1.290 140 G CA 0.386 45.500 45.100 0.024 0.000 0.915 140 G HN 2.290 nan 8.290 nan 0.000 0.548 141 S N -1.120 114.603 115.700 0.039 0.000 2.382 141 S HA 0.115 4.584 4.470 -0.002 0.000 0.228 141 S C 2.310 176.974 174.600 0.108 0.000 1.027 141 S CA 2.051 60.285 58.200 0.055 0.000 0.991 141 S CB -0.286 62.948 63.200 0.057 0.000 0.823 141 S HN 2.178 nan 8.310 nan 0.000 0.469 142 G N 1.365 110.250 108.800 0.142 0.000 3.124 142 G HA2 0.160 4.119 3.960 -0.002 0.000 0.212 142 G HA3 0.160 4.119 3.960 -0.002 0.000 0.212 142 G C 1.346 176.349 174.900 0.171 0.000 1.181 142 G CA 0.442 45.708 45.100 0.276 0.000 0.803 142 G HN 0.685 nan 8.290 nan 0.000 0.529 143 S N 0.171 115.901 115.700 0.050 0.000 2.399 143 S HA -0.032 4.437 4.470 -0.002 0.000 0.231 143 S C 2.167 176.745 174.600 -0.037 0.000 1.022 143 S CA 0.443 58.655 58.200 0.019 0.000 0.983 143 S CB -0.245 62.959 63.200 0.006 0.000 0.803 143 S HN 0.238 nan 8.310 nan 0.000 0.480 144 L N -0.505 120.607 121.223 -0.184 0.000 2.056 144 L HA 0.019 4.358 4.340 -0.002 0.000 0.207 144 L C 2.471 179.183 176.870 -0.263 0.000 1.078 144 L CA 1.554 56.214 54.840 -0.299 0.000 0.749 144 L CB -0.766 40.976 42.059 -0.528 0.000 0.901 144 L HN 0.328 nan 8.230 nan 0.000 0.433 145 F N 0.096 120.051 119.950 0.007 0.000 2.146 145 F HA -0.099 4.428 4.527 -0.001 0.000 0.298 145 F C 2.674 178.474 175.800 0.000 0.000 1.096 145 F CA 0.977 58.979 58.000 0.002 0.000 1.275 145 F CB -1.117 37.880 39.000 -0.005 0.000 1.008 145 F HN 0.007 nan 8.300 nan 0.000 0.480 146 A N 0.191 123.120 122.820 0.181 0.000 1.902 146 A HA -0.197 4.122 4.320 -0.002 0.000 0.217 146 A C 2.252 179.850 177.584 0.024 0.000 1.181 146 A CA 1.673 53.769 52.037 0.097 0.000 0.623 146 A CB -0.684 18.369 19.000 0.090 0.000 0.818 146 A HN 0.314 nan 8.150 nan 0.000 0.443 147 K N -0.336 120.082 120.400 0.030 0.000 2.097 147 K HA -0.067 4.252 4.320 -0.002 0.000 0.206 147 K C 2.253 178.842 176.600 -0.019 0.000 1.049 147 K CA 1.481 57.789 56.287 0.036 0.000 0.933 147 K CB -0.141 32.432 32.500 0.122 0.000 0.717 147 K HN 0.422 nan 8.250 nan 0.000 0.442 148 S N 0.039 115.745 115.700 0.011 0.000 2.436 148 S HA -0.080 4.389 4.470 -0.002 0.000 0.228 148 S C 1.874 176.475 174.600 0.002 0.000 1.014 148 S CA 0.953 59.165 58.200 0.019 0.000 0.950 148 S CB 0.024 63.246 63.200 0.036 0.000 0.784 148 S HN 0.309 nan 8.310 nan 0.000 0.504 149 S N 1.461 117.162 115.700 0.002 0.000 2.371 149 S HA 0.032 4.501 4.470 -0.002 0.000 0.224 149 S C 1.913 176.461 174.600 -0.087 0.000 1.029 149 S CA 0.827 59.023 58.200 -0.006 0.000 0.978 149 S CB -0.293 62.928 63.200 0.035 0.000 0.833 149 S HN 0.428 nan 8.310 nan 0.000 0.466 150 M N 1.035 120.503 119.600 -0.220 0.000 2.149 150 M HA -0.110 4.369 4.480 -0.002 0.000 0.261 150 M C 2.336 178.362 176.300 -0.457 0.000 1.064 150 M CA 1.574 56.614 55.300 -0.434 0.000 1.102 150 M CB -0.386 31.709 32.600 -0.842 0.000 1.369 150 M HN 0.331 nan 8.290 nan 0.000 0.408 151 K N 0.524 120.704 120.400 -0.367 0.000 2.113 151 K HA -0.195 4.124 4.320 -0.002 0.000 0.208 151 K C 1.855 178.476 176.600 0.034 0.000 1.047 151 K CA 1.331 57.588 56.287 -0.049 0.000 0.928 151 K CB 0.145 32.690 32.500 0.074 0.000 0.716 151 K HN 0.152 nan 8.250 nan 0.000 0.446 152 K N 0.139 120.541 120.400 0.004 0.000 2.186 152 K HA 0.004 4.323 4.320 -0.002 0.000 0.202 152 K C 1.944 178.568 176.600 0.039 0.000 1.052 152 K CA 0.774 57.080 56.287 0.032 0.000 0.965 152 K CB 0.189 32.704 32.500 0.025 0.000 0.746 152 K HN 0.261 nan 8.250 nan 0.000 0.457 153 L N -0.625 120.615 121.223 0.027 0.000 2.554 153 L HA 0.050 4.389 4.340 -0.002 0.000 0.225 153 L C 2.064 178.989 176.870 0.092 0.000 1.104 153 L CA 0.042 54.907 54.840 0.041 0.000 0.866 153 L CB -0.236 41.837 42.059 0.023 0.000 1.047 153 L HN -0.008 nan 8.230 nan 0.000 0.468 154 Y N 1.802 122.080 120.300 -0.037 0.000 2.224 154 Y HA -0.288 4.261 4.550 -0.002 0.000 0.289 154 Y C 2.841 178.771 175.900 0.051 0.000 1.146 154 Y CA 1.152 59.263 58.100 0.017 0.000 1.182 154 Y CB -0.328 38.180 38.460 0.080 0.000 0.983 154 Y HN 0.284 nan 8.280 nan 0.000 0.524 155 S N -0.308 115.412 115.700 0.034 0.000 2.407 155 S HA -0.336 4.133 4.470 -0.002 0.000 0.235 155 S C 1.604 176.151 174.600 -0.088 0.000 1.036 155 S CA 1.801 59.974 58.200 -0.045 0.000 1.013 155 S CB -0.760 62.448 63.200 0.014 0.000 0.820 155 S HN 0.703 nan 8.310 nan 0.000 0.476 156 Q N 0.593 120.358 119.800 -0.058 0.000 2.482 156 Q HA 0.246 4.585 4.340 -0.002 0.000 0.209 156 Q C -0.401 175.556 176.000 -0.073 0.000 0.961 156 Q CA 0.060 55.832 55.803 -0.052 0.000 0.945 156 Q CB 0.036 28.760 28.738 -0.023 0.000 1.012 156 Q HN 0.387 nan 8.270 nan 0.000 0.515 157 V N 1.620 121.451 119.914 -0.138 0.000 2.408 157 V HA 0.056 4.175 4.120 -0.002 0.000 0.267 157 V C 0.978 177.011 176.094 -0.101 0.000 1.047 157 V CA 0.640 62.871 62.300 -0.115 0.000 0.937 157 V CB 1.130 32.877 31.823 -0.127 0.000 0.999 157 V HN 0.388 nan 8.190 nan 0.000 0.472 158 T N -0.566 113.962 114.554 -0.044 0.000 3.010 158 T HA 0.216 4.565 4.350 -0.002 0.000 0.253 158 T C 0.156 174.870 174.700 0.024 0.000 0.939 158 T CA 0.155 62.246 62.100 -0.015 0.000 0.910 158 T CB 0.462 69.316 68.868 -0.024 0.000 1.226 158 T HN 0.652 nan 8.240 nan 0.000 0.508 159 D N -0.093 120.292 120.400 -0.026 0.000 2.744 159 D HA 0.443 5.082 4.640 -0.002 0.000 0.304 159 D C 1.365 177.405 176.300 -0.434 0.000 1.179 159 D CA -0.237 53.715 54.000 -0.081 0.000 1.024 159 D CB 0.719 41.472 40.800 -0.078 0.000 1.453 159 D HN 0.038 nan 8.370 nan 0.000 0.529 160 G N -0.761 107.586 108.800 -0.754 0.000 2.443 160 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.219 160 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.219 160 G C 0.964 175.550 174.900 -0.522 0.000 1.131 160 G CA 0.689 45.050 45.100 -1.232 0.000 0.775 160 G HN 0.534 nan 8.290 nan 0.000 0.547 161 D N 0.718 120.940 120.400 -0.295 0.000 2.137 161 D HA -0.101 4.538 4.640 -0.002 0.000 0.202 161 D C 2.909 179.131 176.300 -0.131 0.000 0.970 161 D CA 1.391 55.290 54.000 -0.169 0.000 0.837 161 D CB 0.061 40.794 40.800 -0.112 0.000 0.981 161 D HN 0.404 nan 8.370 nan 0.000 0.475 162 S N -0.271 115.355 115.700 -0.124 0.000 2.387 162 S HA -0.036 4.433 4.470 -0.002 0.000 0.226 162 S C 2.281 176.852 174.600 -0.048 0.000 1.026 162 S CA 1.237 59.394 58.200 -0.072 0.000 0.972 162 S CB -0.821 62.344 63.200 -0.058 0.000 0.814 162 S HN 0.216 nan 8.310 nan 0.000 0.477 163 G N 2.322 111.075 108.800 -0.078 0.000 2.476 163 G HA2 -0.157 3.803 3.960 -0.002 0.000 0.218 163 G HA3 -0.157 3.803 3.960 -0.002 0.000 0.218 163 G C 1.391 176.307 174.900 0.026 0.000 1.164 163 G CA 0.973 46.084 45.100 0.018 0.000 0.768 163 G HN 0.441 nan 8.290 nan 0.000 0.560 164 L N 0.074 121.271 121.223 -0.043 0.000 2.046 164 L HA -0.043 4.296 4.340 -0.002 0.000 0.208 164 L C 2.952 179.825 176.870 0.005 0.000 1.077 164 L CA 1.716 56.550 54.840 -0.010 0.000 0.747 164 L CB -0.369 41.664 42.059 -0.044 0.000 0.896 164 L HN 0.291 nan 8.230 nan 0.000 0.432 165 R N -0.723 119.770 120.500 -0.012 0.000 2.066 165 R HA -0.144 4.195 4.340 -0.002 0.000 0.232 165 R C 2.180 178.488 176.300 0.014 0.000 1.131 165 R CA 1.642 57.739 56.100 -0.006 0.000 0.955 165 R CB -0.203 30.083 30.300 -0.023 0.000 0.851 165 R HN 0.212 nan 8.270 nan 0.000 0.432 166 V N 1.360 121.290 119.914 0.026 0.000 2.282 166 V HA -0.308 3.811 4.120 -0.002 0.000 0.249 166 V C 2.540 178.666 176.094 0.054 0.000 1.057 166 V CA 2.091 64.418 62.300 0.045 0.000 1.032 166 V CB -0.869 31.002 31.823 0.079 0.000 0.645 166 V HN 0.569 nan 8.190 nan 0.000 0.447 167 A N -0.554 122.308 122.820 0.069 0.000 1.908 167 A HA -0.196 4.124 4.320 -0.002 0.000 0.218 167 A C 2.377 180.005 177.584 0.072 0.000 1.181 167 A CA 2.302 54.384 52.037 0.075 0.000 0.627 167 A CB -0.735 18.319 19.000 0.089 0.000 0.818 167 A HN 0.358 nan 8.150 nan 0.000 0.445 168 V N -0.312 119.642 119.914 0.066 0.000 2.548 168 V HA -0.212 3.907 4.120 -0.002 0.000 0.249 168 V C 2.463 178.618 176.094 0.102 0.000 1.055 168 V CA 2.198 64.547 62.300 0.082 0.000 1.065 168 V CB -0.531 31.332 31.823 0.067 0.000 0.681 168 V HN 0.779 nan 8.190 nan 0.000 0.462 169 E N 0.281 120.524 120.200 0.071 0.000 2.072 169 E HA -0.177 4.172 4.350 -0.002 0.000 0.191 169 E C 2.263 178.940 176.600 0.129 0.000 0.985 169 E CA 1.192 57.641 56.400 0.082 0.000 0.801 169 E CB -0.237 29.480 29.700 0.027 0.000 0.750 169 E HN 0.553 nan 8.360 nan 0.000 0.452 170 A N 1.040 123.911 122.820 0.085 0.000 1.908 170 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 170 A C 2.180 179.823 177.584 0.099 0.000 1.181 170 A CA 1.206 53.288 52.037 0.075 0.000 0.627 170 A CB -0.696 18.323 19.000 0.033 0.000 0.818 170 A HN 0.341 nan 8.150 nan 0.000 0.445 171 L N -2.289 118.997 121.223 0.105 0.000 2.201 171 L HA -0.154 4.185 4.340 -0.002 0.000 0.212 171 L C 2.519 179.450 176.870 0.101 0.000 1.105 171 L CA 1.397 56.294 54.840 0.096 0.000 0.775 171 L CB -0.461 41.654 42.059 0.093 0.000 0.913 171 L HN 0.636 nan 8.230 nan 0.000 0.440 172 Y N 0.933 121.245 120.300 0.020 0.000 2.184 172 Y HA -0.246 4.303 4.550 -0.002 0.000 0.290 172 Y C 2.318 178.212 175.900 -0.011 0.000 1.129 172 Y CA 1.593 59.696 58.100 0.005 0.000 1.144 172 Y CB -0.013 38.453 38.460 0.011 0.000 0.995 172 Y HN 0.173 nan 8.280 nan 0.000 0.513 173 D N 0.061 120.544 120.400 0.138 0.000 2.178 173 D HA -0.156 4.483 4.640 -0.002 0.000 0.201 173 D C 2.180 178.445 176.300 -0.059 0.000 0.980 173 D CA 1.289 55.314 54.000 0.041 0.000 0.842 173 D CB -0.334 40.529 40.800 0.106 0.000 0.948 173 D HN 0.502 nan 8.370 nan 0.000 0.472 174 A N 0.942 123.764 122.820 0.004 0.000 1.897 174 A HA 0.034 4.353 4.320 -0.002 0.000 0.215 174 A C 2.265 179.785 177.584 -0.106 0.000 1.181 174 A CA 1.745 53.801 52.037 0.032 0.000 0.620 174 A CB -0.466 18.594 19.000 0.100 0.000 0.821 174 A HN 0.216 nan 8.150 nan 0.000 0.443 175 A N -0.652 122.079 122.820 -0.147 0.000 2.119 175 A HA -0.067 4.252 4.320 -0.002 0.000 0.217 175 A C 1.746 179.158 177.584 -0.288 0.000 1.153 175 A CA 1.737 53.657 52.037 -0.196 0.000 0.692 175 A CB -0.406 18.475 19.000 -0.197 0.000 0.799 175 A HN 0.454 nan 8.150 nan 0.000 0.458 176 D N -0.206 119.978 120.400 -0.360 0.000 2.194 176 D HA -0.071 4.568 4.640 -0.002 0.000 0.204 176 D C 0.832 176.923 176.300 -0.348 0.000 0.964 176 D CA 1.112 54.892 54.000 -0.367 0.000 0.846 176 D CB 0.029 40.621 40.800 -0.345 0.000 0.962 176 D HN 0.383 nan 8.370 nan 0.000 0.490 177 D N -0.682 119.413 120.400 -0.509 0.000 2.417 177 D HA 0.061 4.701 4.640 -0.002 0.000 0.207 177 D C -0.383 175.526 176.300 -0.653 0.000 1.075 177 D CA 0.046 53.600 54.000 -0.743 0.000 0.851 177 D CB 0.858 40.803 40.800 -1.426 0.000 0.976 177 D HN 0.194 nan 8.370 nan 0.000 0.505 178 D N -0.382 119.770 120.400 -0.412 0.000 2.629 178 D HA 0.127 4.766 4.640 -0.002 0.000 0.250 178 D C 0.946 177.186 176.300 -0.099 0.000 1.126 178 D CA -0.471 53.444 54.000 -0.143 0.000 0.852 178 D CB 1.584 42.409 40.800 0.042 0.000 1.335 178 D HN -0.209 nan 8.370 nan 0.000 0.518 179 S N 2.114 117.778 115.700 -0.059 0.000 2.528 179 S HA 0.102 4.571 4.470 -0.002 0.000 0.219 179 S C 1.649 176.228 174.600 -0.035 0.000 0.985 179 S CA 0.350 58.517 58.200 -0.056 0.000 0.914 179 S CB 0.278 63.451 63.200 -0.045 0.000 0.776 179 S HN 0.432 nan 8.310 nan 0.000 0.526 180 A N 1.062 123.874 122.820 -0.014 0.000 2.178 180 A HA 0.319 4.638 4.320 -0.002 0.000 0.211 180 A C 0.997 178.577 177.584 -0.006 0.000 1.157 180 A CA 0.311 52.346 52.037 -0.004 0.000 0.780 180 A CB -0.281 18.726 19.000 0.012 0.000 0.828 180 A HN 0.430 nan 8.150 nan 0.000 0.476 181 T N 0.816 115.362 114.554 -0.014 0.000 2.767 181 T HA 0.511 4.860 4.350 -0.002 0.000 0.284 181 T C 0.358 175.029 174.700 -0.048 0.000 0.973 181 T CA 0.041 62.130 62.100 -0.018 0.000 0.996 181 T CB 1.432 70.298 68.868 -0.004 0.000 0.927 181 T HN 0.325 nan 8.240 nan 0.000 0.456 182 G N 1.777 110.552 108.800 -0.041 0.000 2.372 182 G HA2 0.557 4.516 3.960 -0.002 0.000 0.283 182 G HA3 0.557 4.516 3.960 -0.002 0.000 0.283 182 G C 0.437 175.294 174.900 -0.071 0.000 1.177 182 G CA -0.606 44.458 45.100 -0.060 0.000 0.842 182 G HN 0.851 nan 8.290 nan 0.000 0.503 183 G N 0.965 109.704 108.800 -0.103 0.000 2.525 183 G HA2 0.586 4.545 3.960 -0.002 0.000 0.287 183 G HA3 0.586 4.545 3.960 -0.002 0.000 0.287 183 G C -2.551 172.295 174.900 -0.090 0.000 1.350 183 G CA -1.106 43.934 45.100 -0.100 0.000 1.039 183 G HN 0.520 nan 8.290 nan 0.000 0.513 184 P HA 0.177 nan 4.420 nan 0.000 0.276 184 P C -0.967 176.147 177.300 -0.310 0.000 1.253 184 P CA -0.182 62.775 63.100 -0.238 0.000 0.766 184 P CB 1.001 32.667 31.700 -0.056 0.000 0.845 185 D N 3.499 123.642 120.400 -0.428 0.000 2.393 185 D HA 0.078 4.717 4.640 -0.002 0.000 0.232 185 D C 0.999 177.093 176.300 -0.344 0.000 1.192 185 D CA -0.036 53.788 54.000 -0.294 0.000 0.882 185 D CB 0.467 41.138 40.800 -0.214 0.000 1.038 185 D HN 0.229 nan 8.370 nan 0.000 0.499 186 L N 3.097 124.207 121.223 -0.188 0.000 2.179 186 L HA -0.085 4.254 4.340 -0.002 0.000 0.208 186 L C 2.277 179.135 176.870 -0.021 0.000 1.096 186 L CA 0.269 55.068 54.840 -0.069 0.000 0.779 186 L CB -0.122 41.949 42.059 0.020 0.000 0.922 186 L HN 0.312 nan 8.230 nan 0.000 0.443 187 V N 0.104 119.995 119.914 -0.038 0.000 2.287 187 V HA -0.278 3.841 4.120 -0.002 0.000 0.248 187 V C 2.389 178.476 176.094 -0.013 0.000 1.053 187 V CA 1.856 64.145 62.300 -0.017 0.000 1.027 187 V CB -0.551 31.257 31.823 -0.024 0.000 0.646 187 V HN 0.421 nan 8.190 nan 0.000 0.447 188 R N -0.607 119.870 120.500 -0.038 0.000 2.312 188 R HA 0.249 4.588 4.340 -0.002 0.000 0.205 188 R C 1.378 177.680 176.300 0.002 0.000 0.904 188 R CA 0.589 56.676 56.100 -0.022 0.000 1.052 188 R CB 0.387 30.665 30.300 -0.038 0.000 1.014 188 R HN 0.603 nan 8.270 nan 0.000 0.503 189 G N 2.058 110.858 108.800 -0.000 0.000 2.314 189 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.292 189 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.292 189 G C -0.101 174.899 174.900 0.167 0.000 1.059 189 G CA 0.080 45.283 45.100 0.172 0.000 0.982 189 G HN 0.240 nan 8.290 nan 0.000 0.505 190 I N -0.499 119.951 120.570 -0.200 0.000 2.406 190 I HA 0.698 4.867 4.170 -0.002 0.000 0.290 190 I C -0.110 175.772 176.117 -0.391 0.000 0.999 190 I CA -0.932 60.306 61.300 -0.103 0.000 1.124 190 I CB 1.235 39.179 38.000 -0.093 0.000 1.289 190 I HN -0.023 nan 8.210 nan 0.000 0.441 191 F N 5.244 125.200 119.950 0.011 0.000 2.640 191 F HA 0.594 5.120 4.527 -0.002 0.000 0.324 191 F C -2.327 173.479 175.800 0.011 0.000 1.077 191 F CA -2.672 55.338 58.000 0.016 0.000 0.965 191 F CB 0.775 39.784 39.000 0.015 0.000 1.351 191 F HN 0.188 nan 8.300 nan 0.000 0.487 192 P HA 0.112 nan 4.420 nan 0.000 0.268 192 P C -0.463 176.894 177.300 0.095 0.000 1.208 192 P CA -0.197 62.969 63.100 0.111 0.000 0.777 192 P CB 0.277 32.041 31.700 0.107 0.000 0.875 193 T N -0.772 113.809 114.554 0.044 0.000 2.909 193 T HA 0.729 5.078 4.350 -0.002 0.000 0.286 193 T C -0.271 174.439 174.700 0.017 0.000 1.002 193 T CA -0.635 61.473 62.100 0.014 0.000 1.074 193 T CB 1.007 69.848 68.868 -0.044 0.000 0.984 193 T HN 0.472 nan 8.240 nan 0.000 0.495 194 A N 1.759 124.588 122.820 0.015 0.000 2.527 194 A HA 0.837 5.156 4.320 -0.002 0.000 0.293 194 A C -1.095 176.505 177.584 0.027 0.000 1.117 194 A CA -0.860 51.194 52.037 0.029 0.000 0.723 194 A CB 1.872 20.896 19.000 0.040 0.000 1.313 194 A HN 0.940 nan 8.150 nan 0.000 0.411 195 V N 0.883 120.827 119.914 0.050 0.000 2.888 195 V HA 0.527 4.646 4.120 -0.002 0.000 0.309 195 V C -0.976 175.173 176.094 0.091 0.000 1.114 195 V CA -0.240 62.095 62.300 0.059 0.000 0.940 195 V CB 1.916 33.778 31.823 0.065 0.000 1.021 195 V HN 0.751 nan 8.190 nan 0.000 0.426 196 I N 4.648 125.271 120.570 0.089 0.000 2.498 196 I HA 0.559 4.728 4.170 -0.002 0.000 0.290 196 I C -1.050 175.135 176.117 0.114 0.000 1.032 196 I CA -0.529 60.853 61.300 0.138 0.000 1.073 196 I CB 2.170 40.251 38.000 0.135 0.000 1.251 196 I HN 0.428 nan 8.210 nan 0.000 0.426 197 I N 5.691 126.349 120.570 0.148 0.000 2.406 197 I HA 0.391 4.560 4.170 -0.002 0.000 0.290 197 I C -0.858 175.288 176.117 0.050 0.000 0.999 197 I CA -0.467 60.891 61.300 0.096 0.000 1.124 197 I CB 1.584 39.687 38.000 0.172 0.000 1.289 197 I HN 0.551 nan 8.210 nan 0.000 0.441 198 D N 4.912 125.233 120.400 -0.131 0.000 2.732 198 D HA 0.400 5.039 4.640 -0.002 0.000 0.292 198 D C 0.641 176.482 176.300 -0.765 0.000 1.135 198 D CA -0.738 53.051 54.000 -0.352 0.000 1.071 198 D CB 1.360 42.112 40.800 -0.080 0.000 1.457 198 D HN 0.395 nan 8.370 nan 0.000 0.547 199 A N 0.036 122.378 122.820 -0.796 0.000 1.940 199 A HA -0.207 4.112 4.320 -0.002 0.000 0.219 199 A C 1.514 179.075 177.584 -0.038 0.000 1.176 199 A CA 1.857 53.590 52.037 -0.505 0.000 0.631 199 A CB -0.710 18.216 19.000 -0.123 0.000 0.814 199 A HN 0.554 nan 8.150 nan 0.000 0.446 200 D N -0.817 119.541 120.400 -0.071 0.000 2.117 200 D HA 0.224 4.863 4.640 -0.002 0.000 0.197 200 D C 1.190 177.426 176.300 -0.106 0.000 0.987 200 D CA 1.730 55.714 54.000 -0.027 0.000 0.829 200 D CB -0.078 40.698 40.800 -0.041 0.000 0.961 200 D HN 0.620 nan 8.370 nan 0.000 0.460 201 G N -1.168 107.488 108.800 -0.240 0.000 2.359 201 G HA2 0.394 4.353 3.960 -0.002 0.000 0.293 201 G HA3 0.394 4.353 3.960 -0.002 0.000 0.293 201 G C -1.672 173.029 174.900 -0.331 0.000 1.300 201 G CA -0.224 44.532 45.100 -0.573 0.000 0.888 201 G HN 0.270 nan 8.290 nan 0.000 0.541 202 A N -0.635 121.997 122.820 -0.313 0.000 2.274 202 A HA 0.809 5.128 4.320 -0.002 0.000 0.309 202 A C -0.091 177.451 177.584 -0.071 0.000 1.226 202 A CA -0.350 51.618 52.037 -0.114 0.000 0.853 202 A CB 0.985 19.952 19.000 -0.054 0.000 1.146 202 A HN 1.751 nan 8.150 nan 0.000 0.518 203 V N 2.245 122.144 119.914 -0.025 0.000 2.876 203 V HA 0.331 4.450 4.120 -0.002 0.000 0.312 203 V C -0.634 175.464 176.094 0.008 0.000 1.085 203 V CA -1.042 61.250 62.300 -0.014 0.000 0.945 203 V CB 2.178 33.990 31.823 -0.018 0.000 1.017 203 V HN 0.882 nan 8.190 nan 0.000 0.428 204 D N 1.731 122.135 120.400 0.006 0.000 2.308 204 D HA 0.316 4.955 4.640 -0.002 0.000 0.251 204 D C -0.321 175.980 176.300 0.002 0.000 1.127 204 D CA 0.072 54.076 54.000 0.007 0.000 0.876 204 D CB 2.155 42.958 40.800 0.005 0.000 1.176 204 D HN 0.257 nan 8.370 nan 0.000 0.446 205 V N 4.949 124.865 119.914 0.004 0.000 2.555 205 V HA 0.130 4.249 4.120 -0.002 0.000 0.286 205 V C -1.827 174.259 176.094 -0.014 0.000 1.044 205 V CA -1.269 61.029 62.300 -0.005 0.000 1.026 205 V CB 0.806 32.629 31.823 -0.000 0.000 0.981 205 V HN 0.405 nan 8.190 nan 0.000 0.480 206 P HA 0.087 nan 4.420 nan 0.000 0.268 206 P C 0.835 178.104 177.300 -0.051 0.000 1.205 206 P CA -0.053 63.028 63.100 -0.032 0.000 0.771 206 P CB 0.709 32.386 31.700 -0.038 0.000 0.858 207 E N 1.300 121.469 120.200 -0.051 0.000 2.110 207 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 207 E C 1.331 177.818 176.600 -0.187 0.000 0.988 207 E CA 1.557 57.907 56.400 -0.084 0.000 0.804 207 E CB -0.072 29.607 29.700 -0.036 0.000 0.745 207 E HN 0.409 nan 8.360 nan 0.000 0.458 208 S N 0.552 116.163 115.700 -0.147 0.000 2.370 208 S HA -0.218 4.251 4.470 -0.002 0.000 0.226 208 S C 1.926 176.416 174.600 -0.183 0.000 1.033 208 S CA 1.346 59.441 58.200 -0.174 0.000 1.011 208 S CB -0.354 62.783 63.200 -0.105 0.000 0.852 208 S HN 0.240 nan 8.310 nan 0.000 0.457 209 R N 1.099 121.521 120.500 -0.131 0.000 2.081 209 R HA 0.062 4.401 4.340 -0.002 0.000 0.235 209 R C 2.160 178.382 176.300 -0.130 0.000 1.131 209 R CA 1.220 57.254 56.100 -0.110 0.000 0.960 209 R CB -0.436 29.820 30.300 -0.074 0.000 0.856 209 R HN 0.420 nan 8.270 nan 0.000 0.436 210 I N 0.305 120.787 120.570 -0.147 0.000 2.226 210 I HA -0.244 3.925 4.170 -0.002 0.000 0.245 210 I C 2.432 178.401 176.117 -0.247 0.000 1.100 210 I CA 1.258 62.481 61.300 -0.128 0.000 1.374 210 I CB -0.396 37.563 38.000 -0.067 0.000 1.057 210 I HN 0.300 nan 8.210 nan 0.000 0.413 211 A N 0.194 122.677 122.820 -0.562 0.000 1.933 211 A HA -0.257 4.062 4.320 -0.002 0.000 0.218 211 A C 2.302 179.704 177.584 -0.302 0.000 1.175 211 A CA 1.825 53.353 52.037 -0.848 0.000 0.628 211 A CB -0.596 17.779 19.000 -1.042 0.000 0.814 211 A HN 0.470 nan 8.150 nan 0.000 0.444 212 E N -0.245 119.827 120.200 -0.213 0.000 2.051 212 E HA -0.158 4.191 4.350 -0.002 0.000 0.192 212 E C 1.956 178.508 176.600 -0.079 0.000 0.991 212 E CA 1.111 57.441 56.400 -0.116 0.000 0.799 212 E CB -0.180 29.461 29.700 -0.099 0.000 0.748 212 E HN 0.633 nan 8.360 nan 0.000 0.449 213 L N 0.115 121.293 121.223 -0.076 0.000 2.056 213 L HA -0.145 4.194 4.340 -0.002 0.000 0.207 213 L C 2.625 179.482 176.870 -0.023 0.000 1.078 213 L CA 0.966 55.779 54.840 -0.045 0.000 0.749 213 L CB -0.454 41.586 42.059 -0.033 0.000 0.901 213 L HN 0.217 nan 8.230 nan 0.000 0.433 214 A N 0.032 122.866 122.820 0.023 0.000 1.902 214 A HA -0.221 4.098 4.320 -0.002 0.000 0.217 214 A C 2.373 180.001 177.584 0.073 0.000 1.181 214 A CA 1.524 53.633 52.037 0.119 0.000 0.623 214 A CB -0.476 18.765 19.000 0.401 0.000 0.818 214 A HN 0.289 nan 8.150 nan 0.000 0.443 215 R N -0.747 119.795 120.500 0.069 0.000 2.075 215 R HA -0.059 4.280 4.340 -0.002 0.000 0.232 215 R C 2.468 178.756 176.300 -0.019 0.000 1.126 215 R CA 1.155 57.281 56.100 0.044 0.000 0.963 215 R CB -0.390 29.933 30.300 0.038 0.000 0.858 215 R HN 0.522 nan 8.270 nan 0.000 0.435 216 A N 1.033 123.830 122.820 -0.038 0.000 1.902 216 A HA -0.136 4.183 4.320 -0.002 0.000 0.217 216 A C 2.089 179.616 177.584 -0.095 0.000 1.181 216 A CA 1.167 53.170 52.037 -0.057 0.000 0.623 216 A CB -0.455 18.514 19.000 -0.052 0.000 0.818 216 A HN 0.197 nan 8.150 nan 0.000 0.443 217 I N -0.122 120.365 120.570 -0.140 0.000 2.226 217 I HA -0.263 3.906 4.170 -0.002 0.000 0.245 217 I C 2.284 178.208 176.117 -0.321 0.000 1.100 217 I CA 1.340 62.490 61.300 -0.250 0.000 1.374 217 I CB -0.431 37.352 38.000 -0.362 0.000 1.057 217 I HN 0.329 nan 8.210 nan 0.000 0.413 218 I N 0.807 121.208 120.570 -0.281 0.000 2.179 218 I HA -0.254 3.915 4.170 -0.002 0.000 0.242 218 I C 2.084 178.154 176.117 -0.078 0.000 1.088 218 I CA 1.614 62.805 61.300 -0.181 0.000 1.357 218 I CB -0.557 37.412 38.000 -0.051 0.000 1.051 218 I HN 0.250 nan 8.210 nan 0.000 0.409 219 E N 0.256 120.423 120.200 -0.054 0.000 2.482 219 E HA -0.109 4.240 4.350 -0.002 0.000 0.196 219 E C 1.978 178.556 176.600 -0.038 0.000 1.047 219 E CA 0.641 57.023 56.400 -0.031 0.000 0.869 219 E CB -0.019 29.669 29.700 -0.020 0.000 0.836 219 E HN 0.266 nan 8.360 nan 0.000 0.520 220 S N 0.227 115.890 115.700 -0.062 0.000 2.527 220 S HA 0.050 4.519 4.470 -0.002 0.000 0.222 220 S C 1.442 176.015 174.600 -0.046 0.000 0.985 220 S CA 0.329 58.496 58.200 -0.055 0.000 0.921 220 S CB 0.157 63.314 63.200 -0.072 0.000 0.772 220 S HN 0.144 nan 8.310 nan 0.000 0.529 221 R N 0.152 120.625 120.500 -0.046 0.000 2.531 221 R HA 0.369 4.708 4.340 -0.002 0.000 0.316 221 R C 0.247 176.549 176.300 0.003 0.000 0.955 221 R CA -0.144 55.946 56.100 -0.017 0.000 1.120 221 R CB 0.792 31.088 30.300 -0.007 0.000 1.361 221 R HN 0.116 nan 8.270 nan 0.000 0.534 222 S N 0.000 115.698 115.700 -0.003 0.000 2.498 222 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 222 S CA 0.000 58.203 58.200 0.006 0.000 1.107 222 S CB 0.000 63.203 63.200 0.006 0.000 0.593 222 S HN 0.000 nan 8.310 nan 0.000 0.517