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 1oy1_1_A DATA FIRST_RESID 5 DATA SEQUENCE KKIGVILSGC GVYDGSEIHE AVLTLLAISR SGAQAVCFAP DKQQVDVINH DATA SEQUENCE LTGEAXTETR NVLIEAARIT RGEIRPLAQA DAAELDALIV PGGFGAAKNL DATA SEQUENCE SNFASLGSEC TVDRELKALA QAXHQAGKPL GFXCIAPAXL PKIFDFPLRL DATA SEQUENCE TIGTDIDTAE VLEEXGAEHV PCPVDDIVVD EDNKIVTTPA YXLAQNIAEA DATA SEQUENCE ASGIDKLVSR VLVLAELEHH 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.582 176.600 -0.031 0.000 0.988 5 K CA 0.000 56.240 56.287 -0.078 0.000 0.838 5 K CB 0.000 32.437 32.500 -0.104 0.000 1.064 6 K N 2.802 123.198 120.400 -0.007 0.000 2.285 6 K HA 0.367 4.686 4.320 -0.000 0.000 0.286 6 K C -0.153 176.469 176.600 0.037 0.000 1.072 6 K CA -0.575 55.724 56.287 0.021 0.000 0.913 6 K CB 0.562 33.089 32.500 0.044 0.000 1.067 6 K HN 0.295 nan 8.250 nan 0.000 0.479 7 I N 2.909 123.500 120.570 0.035 0.000 2.328 7 I HA 0.175 4.345 4.170 -0.000 0.000 0.287 7 I C 0.863 177.026 176.117 0.077 0.000 1.012 7 I CA -0.575 60.753 61.300 0.047 0.000 1.195 7 I CB 0.812 38.827 38.000 0.025 0.000 1.350 7 I HN 0.616 nan 8.210 nan 0.000 0.464 8 G N 5.755 114.629 108.800 0.123 0.000 2.406 8 G HA2 0.434 4.394 3.960 -0.000 0.000 0.251 8 G HA3 0.434 4.394 3.960 -0.000 0.000 0.251 8 G C -0.433 174.548 174.900 0.135 0.000 1.271 8 G CA -0.136 45.092 45.100 0.212 0.000 0.859 8 G HN 0.385 nan 8.290 nan 0.000 0.540 9 V N 4.301 124.300 119.914 0.141 0.000 2.443 9 V HA 0.253 4.372 4.120 -0.000 0.000 0.293 9 V C -0.521 175.625 176.094 0.088 0.000 1.021 9 V CA -0.899 61.435 62.300 0.057 0.000 0.848 9 V CB 1.510 33.336 31.823 0.005 0.000 0.998 9 V HN 0.558 nan 8.190 nan 0.000 0.424 10 I N 6.139 126.730 120.570 0.035 0.000 2.304 10 I HA 0.439 4.609 4.170 -0.000 0.000 0.291 10 I C 0.010 176.129 176.117 0.003 0.000 1.018 10 I CA -0.242 61.084 61.300 0.043 0.000 1.260 10 I CB 1.012 39.006 38.000 -0.011 0.000 1.390 10 I HN 0.395 nan 8.210 nan 0.000 0.475 11 L N 5.262 126.500 121.223 0.026 0.000 2.352 11 L HA 0.491 4.830 4.340 -0.000 0.000 0.269 11 L C 0.842 177.725 176.870 0.021 0.000 1.034 11 L CA -0.324 54.522 54.840 0.010 0.000 0.806 11 L CB 1.805 43.865 42.059 0.002 0.000 1.244 11 L HN 0.705 nan 8.230 nan 0.000 0.447 12 S N -0.943 114.769 115.700 0.020 0.000 2.952 12 S HA 0.637 5.107 4.470 -0.000 0.000 0.251 12 S C 0.093 174.715 174.600 0.036 0.000 1.021 12 S CA -0.019 58.201 58.200 0.034 0.000 1.067 12 S CB 0.711 63.938 63.200 0.044 0.000 1.002 12 S HN 1.118 nan 8.310 nan 0.000 0.574 13 G N -0.045 108.768 108.800 0.022 0.000 2.325 13 G HA2 0.215 4.175 3.960 -0.000 0.000 0.285 13 G HA3 0.215 4.175 3.960 -0.000 0.000 0.285 13 G C -1.300 173.595 174.900 -0.008 0.000 1.303 13 G CA -0.263 44.848 45.100 0.019 0.000 0.970 13 G HN 0.770 nan 8.290 nan 0.000 0.490 14 C N 1.470 120.757 119.300 -0.022 0.000 3.188 14 C HA 0.896 5.355 4.460 -0.000 0.000 0.230 14 C C 0.575 175.477 174.990 -0.148 0.000 1.239 14 C CA 1.174 60.150 59.018 -0.070 0.000 1.494 14 C CB -0.864 26.838 27.740 -0.063 0.000 1.798 14 C HN 2.421 nan 8.230 nan 0.000 0.458 15 G N 3.108 111.802 108.800 -0.178 0.000 2.306 15 G HA2 0.208 4.168 3.960 -0.000 0.000 0.340 15 G HA3 0.208 4.168 3.960 -0.000 0.000 0.340 15 G C -0.032 174.754 174.900 -0.190 0.000 1.630 15 G CA -0.131 44.754 45.100 -0.357 0.000 0.937 15 G HN 0.777 nan 8.290 nan 0.000 0.693 16 V N 1.242 120.947 119.914 -0.348 0.000 2.226 16 V HA -0.374 3.746 4.120 -0.000 0.000 0.254 16 V C 2.324 178.218 176.094 -0.334 0.000 1.065 16 V CA 2.814 64.831 62.300 -0.472 0.000 1.039 16 V CB -1.472 29.812 31.823 -0.897 0.000 0.653 16 V HN 0.782 nan 8.190 nan 0.000 0.450 17 Y N -0.042 120.271 120.300 0.023 0.000 2.263 17 Y HA -0.127 4.422 4.550 -0.000 0.000 0.292 17 Y C 2.625 178.604 175.900 0.132 0.000 1.130 17 Y CA 0.995 59.083 58.100 -0.019 0.000 1.179 17 Y CB -0.298 37.997 38.460 -0.274 0.000 0.998 17 Y HN 0.265 nan 8.280 nan 0.000 0.532 18 D N -0.747 119.830 120.400 0.294 0.000 2.216 18 D HA 0.102 4.741 4.640 -0.000 0.000 0.208 18 D C 1.349 177.743 176.300 0.156 0.000 0.960 18 D CA 1.306 55.440 54.000 0.224 0.000 0.861 18 D CB 0.214 41.163 40.800 0.249 0.000 0.985 18 D HN 0.415 nan 8.370 nan 0.000 0.493 19 G N -0.604 108.265 108.800 0.115 0.000 3.159 19 G HA2 0.229 4.189 3.960 -0.000 0.000 0.150 19 G HA3 0.229 4.189 3.960 -0.000 0.000 0.150 19 G C -0.888 174.033 174.900 0.035 0.000 1.193 19 G CA -0.246 44.897 45.100 0.073 0.000 1.177 19 G HN 0.026 nan 8.290 nan 0.000 0.635 20 S N 1.025 116.725 115.700 0.001 0.000 2.549 20 S HA 0.366 4.836 4.470 -0.000 0.000 0.279 20 S C 0.062 174.620 174.600 -0.071 0.000 1.321 20 S CA -0.153 58.035 58.200 -0.020 0.000 1.054 20 S CB 1.482 64.671 63.200 -0.019 0.000 0.899 20 S HN 0.587 nan 8.310 nan 0.000 0.497 21 E N 2.951 123.107 120.200 -0.074 0.000 2.292 21 E HA 0.058 4.408 4.350 -0.000 0.000 0.265 21 E C 0.601 177.147 176.600 -0.091 0.000 1.093 21 E CA 0.215 56.533 56.400 -0.137 0.000 0.922 21 E CB -0.271 29.384 29.700 -0.076 0.000 1.001 21 E HN 0.585 nan 8.360 nan 0.000 0.444 22 I N 4.111 124.593 120.570 -0.145 0.000 2.194 22 I HA -0.362 3.808 4.170 -0.000 0.000 0.246 22 I C 1.805 177.975 176.117 0.088 0.000 1.093 22 I CA 1.390 62.659 61.300 -0.052 0.000 1.355 22 I CB -0.382 37.568 38.000 -0.084 0.000 1.046 22 I HN 0.726 nan 8.210 nan 0.000 0.413 23 H N 0.293 119.333 119.070 -0.051 0.000 2.293 23 H HA -0.160 4.396 4.556 -0.000 0.000 0.300 23 H C 2.228 177.598 175.328 0.070 0.000 1.082 23 H CA 1.216 57.286 56.048 0.037 0.000 1.308 23 H CB -0.003 29.848 29.762 0.148 0.000 1.375 23 H HN 0.375 nan 8.280 nan 0.000 0.495 24 E N 0.712 121.057 120.200 0.242 0.000 2.097 24 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 24 E C 2.461 179.103 176.600 0.071 0.000 1.000 24 E CA 0.797 57.285 56.400 0.147 0.000 0.804 24 E CB -0.058 29.722 29.700 0.133 0.000 0.740 24 E HN 0.436 nan 8.360 nan 0.000 0.454 25 A N 0.759 123.608 122.820 0.048 0.000 1.855 25 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 25 A C 2.514 180.106 177.584 0.013 0.000 1.191 25 A CA 1.253 53.299 52.037 0.015 0.000 0.613 25 A CB -0.741 18.258 19.000 -0.002 0.000 0.829 25 A HN 0.124 nan 8.150 nan 0.000 0.442 26 V N 0.227 120.154 119.914 0.021 0.000 2.343 26 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 26 V C 2.572 178.668 176.094 0.003 0.000 1.051 26 V CA 1.961 64.264 62.300 0.005 0.000 1.036 26 V CB -0.781 31.043 31.823 0.002 0.000 0.654 26 V HN 0.551 nan 8.190 nan 0.000 0.451 27 L N -0.498 120.736 121.223 0.018 0.000 2.083 27 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 27 L C 2.595 179.468 176.870 0.004 0.000 1.083 27 L CA 1.837 56.682 54.840 0.009 0.000 0.752 27 L CB -0.883 41.190 42.059 0.024 0.000 0.899 27 L HN 0.357 nan 8.230 nan 0.000 0.433 28 T N 0.156 114.716 114.554 0.009 0.000 2.737 28 T HA -0.132 4.218 4.350 -0.000 0.000 0.265 28 T C 1.965 176.662 174.700 -0.005 0.000 1.038 28 T CA 1.142 63.244 62.100 0.002 0.000 1.144 28 T CB -0.221 68.647 68.868 0.001 0.000 0.866 28 T HN 0.182 nan 8.240 nan 0.000 0.434 29 L N 0.517 121.734 121.223 -0.009 0.000 2.083 29 L HA -0.076 4.264 4.340 -0.000 0.000 0.209 29 L C 2.446 179.307 176.870 -0.016 0.000 1.083 29 L CA 0.739 55.570 54.840 -0.015 0.000 0.752 29 L CB -0.576 41.471 42.059 -0.021 0.000 0.899 29 L HN 0.219 nan 8.230 nan 0.000 0.433 30 L N 0.183 121.398 121.223 -0.014 0.000 2.046 30 L HA -0.147 4.192 4.340 -0.000 0.000 0.208 30 L C 2.620 179.482 176.870 -0.014 0.000 1.077 30 L CA 2.053 56.883 54.840 -0.016 0.000 0.747 30 L CB -0.716 41.333 42.059 -0.018 0.000 0.896 30 L HN 0.139 nan 8.230 nan 0.000 0.432 31 A N -0.137 122.677 122.820 -0.010 0.000 1.902 31 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 31 A C 2.194 179.773 177.584 -0.008 0.000 1.181 31 A CA 1.826 53.858 52.037 -0.008 0.000 0.623 31 A CB -0.756 18.241 19.000 -0.005 0.000 0.818 31 A HN 0.468 nan 8.150 nan 0.000 0.443 32 I N -0.337 120.228 120.570 -0.008 0.000 2.163 32 I HA -0.211 3.959 4.170 -0.000 0.000 0.243 32 I C 2.743 178.852 176.117 -0.013 0.000 1.085 32 I CA 1.951 63.246 61.300 -0.009 0.000 1.347 32 I CB -1.269 36.725 38.000 -0.010 0.000 1.044 32 I HN 0.411 nan 8.210 nan 0.000 0.408 33 S N 0.523 116.214 115.700 -0.015 0.000 2.368 33 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 33 S C 2.143 176.735 174.600 -0.014 0.000 1.029 33 S CA 1.054 59.244 58.200 -0.016 0.000 0.988 33 S CB -0.092 63.097 63.200 -0.018 0.000 0.838 33 S HN 0.341 nan 8.310 nan 0.000 0.462 34 R N 0.514 121.006 120.500 -0.013 0.000 2.148 34 R HA 0.087 4.427 4.340 -0.000 0.000 0.227 34 R C 1.750 178.044 176.300 -0.011 0.000 1.103 34 R CA 1.291 57.383 56.100 -0.012 0.000 0.983 34 R CB -0.306 29.987 30.300 -0.012 0.000 0.874 34 R HN 0.276 nan 8.270 nan 0.000 0.451 35 S N -0.283 115.410 115.700 -0.011 0.000 2.701 35 S HA 0.108 4.578 4.470 -0.000 0.000 0.220 35 S C 1.042 175.634 174.600 -0.013 0.000 0.954 35 S CA 0.549 58.743 58.200 -0.010 0.000 0.936 35 S CB 0.735 63.931 63.200 -0.008 0.000 0.777 35 S HN 0.652 nan 8.310 nan 0.000 0.518 36 G N 1.248 110.040 108.800 -0.014 0.000 2.166 36 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.260 36 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.260 36 G C 0.221 175.108 174.900 -0.021 0.000 0.986 36 G CA 0.270 45.361 45.100 -0.016 0.000 0.683 36 G HN 0.841 nan 8.290 nan 0.000 0.527 37 A N -0.990 121.818 122.820 -0.020 0.000 2.242 37 A HA 0.827 5.147 4.320 -0.000 0.000 0.304 37 A C 0.366 177.938 177.584 -0.021 0.000 1.100 37 A CA 0.290 52.313 52.037 -0.023 0.000 0.860 37 A CB 0.775 19.763 19.000 -0.020 0.000 1.168 37 A HN 0.677 nan 8.150 nan 0.000 0.503 38 Q N 0.118 119.907 119.800 -0.020 0.000 2.333 38 Q HA 0.568 4.908 4.340 -0.000 0.000 0.265 38 Q C -0.562 175.428 176.000 -0.017 0.000 0.989 38 Q CA -0.694 55.097 55.803 -0.020 0.000 0.842 38 Q CB 1.452 30.178 28.738 -0.019 0.000 1.262 38 Q HN 0.941 nan 8.270 nan 0.000 0.451 39 A N 3.236 126.040 122.820 -0.026 0.000 2.401 39 A HA 0.519 4.839 4.320 -0.000 0.000 0.259 39 A C -0.689 176.859 177.584 -0.060 0.000 1.103 39 A CA -0.360 51.658 52.037 -0.032 0.000 0.789 39 A CB 0.786 19.763 19.000 -0.038 0.000 1.035 39 A HN 0.544 nan 8.150 nan 0.000 0.491 40 V N 2.791 122.663 119.914 -0.068 0.000 2.398 40 V HA 0.183 4.302 4.120 -0.000 0.000 0.282 40 V C -0.362 175.529 176.094 -0.338 0.000 1.014 40 V CA -0.701 61.491 62.300 -0.181 0.000 0.838 40 V CB 0.602 32.391 31.823 -0.057 0.000 1.018 40 V HN 0.997 nan 8.190 nan 0.000 0.432 41 C N 5.194 124.242 119.300 -0.421 0.000 2.463 41 C HA 0.771 5.231 4.460 -0.000 0.000 0.380 41 C C -0.045 174.548 174.990 -0.662 0.000 1.264 41 C CA -0.437 58.357 59.018 -0.374 0.000 2.161 41 C CB -0.407 27.217 27.740 -0.193 0.000 2.515 41 C HN 0.686 nan 8.230 nan 0.000 0.565 42 F N 0.875 120.816 119.950 -0.015 0.000 2.613 42 F HA 0.747 5.274 4.527 -0.000 0.000 0.314 42 F C 0.213 176.004 175.800 -0.013 0.000 1.075 42 F CA -0.547 57.447 58.000 -0.011 0.000 0.945 42 F CB 1.460 40.455 39.000 -0.008 0.000 1.310 42 F HN 0.705 nan 8.300 nan 0.000 0.467 43 A N 1.712 124.651 122.820 0.197 0.000 2.566 43 A HA 0.745 5.065 4.320 -0.000 0.000 0.297 43 A C -3.149 174.490 177.584 0.092 0.000 1.059 43 A CA -1.674 50.426 52.037 0.105 0.000 0.691 43 A CB 1.786 20.820 19.000 0.058 0.000 1.282 43 A HN 0.333 nan 8.150 nan 0.000 0.401 44 P HA 0.074 nan 4.420 nan 0.000 0.271 44 P C -0.878 176.448 177.300 0.044 0.000 1.216 44 P CA 0.293 63.421 63.100 0.048 0.000 0.771 44 P CB 0.803 32.525 31.700 0.035 0.000 0.864 45 D N 4.383 124.808 120.400 0.041 0.000 2.551 45 D HA 0.084 4.723 4.640 -0.000 0.000 0.223 45 D C 0.005 176.322 176.300 0.027 0.000 1.144 45 D CA 0.069 54.090 54.000 0.034 0.000 1.025 45 D CB -0.321 40.499 40.800 0.034 0.000 1.085 45 D HN 0.398 nan 8.370 nan 0.000 0.506 46 K N 1.083 121.500 120.400 0.027 0.000 2.555 46 K HA 0.296 4.616 4.320 -0.000 0.000 0.279 46 K C -0.576 176.039 176.600 0.026 0.000 0.986 46 K CA -1.065 55.236 56.287 0.024 0.000 0.880 46 K CB 1.256 33.770 32.500 0.024 0.000 1.474 46 K HN 0.024 nan 8.250 nan 0.000 0.433 47 Q N 1.501 121.315 119.800 0.023 0.000 2.364 47 Q HA 0.040 4.380 4.340 -0.000 0.000 0.267 47 Q C -0.643 175.375 176.000 0.030 0.000 0.999 47 Q CA 0.044 55.861 55.803 0.025 0.000 0.886 47 Q CB 0.865 29.615 28.738 0.021 0.000 1.243 47 Q HN 0.496 nan 8.270 nan 0.000 0.415 48 Q N 1.521 121.342 119.800 0.035 0.000 2.392 48 Q HA -0.000 4.340 4.340 -0.000 0.000 0.262 48 Q C 1.022 177.047 176.000 0.041 0.000 1.003 48 Q CA -0.359 55.471 55.803 0.044 0.000 0.888 48 Q CB 1.199 29.968 28.738 0.052 0.000 1.260 48 Q HN 0.664 nan 8.270 nan 0.000 0.435 49 V N 1.421 121.363 119.914 0.046 0.000 2.332 49 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 49 V C 0.273 176.389 176.094 0.037 0.000 1.055 49 V CA 2.234 64.557 62.300 0.039 0.000 1.038 49 V CB -0.469 31.380 31.823 0.042 0.000 0.651 49 V HN 0.950 nan 8.190 nan 0.000 0.450 50 D N -3.369 117.061 120.400 0.049 0.000 2.677 50 D HA 0.478 5.118 4.640 -0.000 0.000 0.298 50 D C -1.224 175.111 176.300 0.058 0.000 1.250 50 D CA -0.525 53.501 54.000 0.044 0.000 0.888 50 D CB 2.136 42.959 40.800 0.038 0.000 1.397 50 D HN -0.190 nan 8.370 nan 0.000 0.461 51 V N 0.717 120.662 119.914 0.051 0.000 2.447 51 V HA 0.379 4.499 4.120 -0.000 0.000 0.292 51 V C -0.739 175.386 176.094 0.053 0.000 1.021 51 V CA -0.671 61.669 62.300 0.066 0.000 0.850 51 V CB 1.241 33.097 31.823 0.055 0.000 1.005 51 V HN 0.498 nan 8.190 nan 0.000 0.426 52 I N 3.895 124.500 120.570 0.058 0.000 2.392 52 I HA 0.359 4.528 4.170 -0.000 0.000 0.295 52 I C 0.345 176.462 176.117 -0.000 0.000 0.985 52 I CA -0.373 60.920 61.300 -0.012 0.000 1.221 52 I CB 1.803 39.758 38.000 -0.074 0.000 1.366 52 I HN 0.556 nan 8.210 nan 0.000 0.467 53 N N 5.663 124.362 118.700 -0.002 0.000 2.405 53 N HA 0.024 4.764 4.740 -0.000 0.000 0.260 53 N C 0.885 176.428 175.510 0.055 0.000 1.152 53 N CA 0.056 53.139 53.050 0.054 0.000 0.948 53 N CB 0.424 38.928 38.487 0.029 0.000 1.111 53 N HN 0.447 nan 8.380 nan 0.000 0.485 54 H N 2.616 121.769 119.070 0.140 0.000 2.559 54 H HA -0.078 4.478 4.556 -0.000 0.000 0.273 54 H C 1.256 176.680 175.328 0.159 0.000 1.000 54 H CA 0.419 56.596 56.048 0.216 0.000 1.195 54 H CB 0.752 30.536 29.762 0.036 0.000 1.368 54 H HN 0.445 nan 8.280 nan 0.000 0.592 55 L N -0.029 121.293 121.223 0.166 0.000 2.221 55 L HA 0.010 4.350 4.340 -0.000 0.000 0.202 55 L C 1.991 178.898 176.870 0.062 0.000 1.074 55 L CA 1.375 56.275 54.840 0.100 0.000 0.795 55 L CB -0.181 41.919 42.059 0.067 0.000 0.960 55 L HN -0.038 nan 8.230 nan 0.000 0.458 56 T N -1.202 113.373 114.554 0.035 0.000 2.925 56 T HA 0.353 4.703 4.350 -0.000 0.000 0.245 56 T C 1.311 175.977 174.700 -0.057 0.000 1.025 56 T CA 0.817 62.913 62.100 -0.006 0.000 1.149 56 T CB 0.017 68.878 68.868 -0.011 0.000 0.866 56 T HN 0.475 nan 8.240 nan 0.000 0.437 57 G N 1.837 110.575 108.800 -0.104 0.000 2.255 57 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.196 57 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.196 57 G C -0.037 174.749 174.900 -0.191 0.000 0.998 57 G CA 0.004 44.951 45.100 -0.255 0.000 0.656 57 G HN 0.669 nan 8.290 nan 0.000 0.490 58 E N 1.066 121.204 120.200 -0.103 0.000 2.349 58 E HA 0.726 5.076 4.350 -0.000 0.000 0.265 58 E C 0.769 177.337 176.600 -0.053 0.000 1.064 58 E CA -0.255 56.103 56.400 -0.071 0.000 0.886 58 E CB 1.439 31.113 29.700 -0.043 0.000 1.036 58 E HN 0.791 nan 8.360 nan 0.000 0.413 62 E N -0.196 120.013 120.200 0.016 0.000 2.437 62 E HA 0.709 5.059 4.350 -0.000 0.000 0.280 62 E C -1.492 175.120 176.600 0.020 0.000 1.044 62 E CA -1.130 55.281 56.400 0.017 0.000 0.826 62 E CB 1.362 31.073 29.700 0.019 0.000 1.358 62 E HN 0.082 nan 8.360 nan 0.000 0.459 63 T N 0.311 114.877 114.554 0.019 0.000 2.912 63 T HA 0.657 5.007 4.350 -0.000 0.000 0.288 63 T C -0.846 173.868 174.700 0.023 0.000 1.030 63 T CA -0.715 61.398 62.100 0.021 0.000 1.020 63 T CB 1.042 69.921 68.868 0.017 0.000 1.056 63 T HN 0.358 nan 8.240 nan 0.000 0.480 64 R N 1.836 122.352 120.500 0.027 0.000 2.626 64 R HA 0.356 4.696 4.340 -0.000 0.000 0.274 64 R C -1.010 175.305 176.300 0.027 0.000 1.031 64 R CA -0.880 55.236 56.100 0.027 0.000 0.898 64 R CB 1.617 31.936 30.300 0.033 0.000 1.222 64 R HN 0.506 nan 8.270 nan 0.000 0.455 65 N N 1.982 120.695 118.700 0.022 0.000 2.455 65 N HA 0.061 4.801 4.740 -0.000 0.000 0.280 65 N C 0.897 176.421 175.510 0.024 0.000 1.055 65 N CA 0.032 53.095 53.050 0.022 0.000 0.961 65 N CB 1.764 40.262 38.487 0.018 0.000 1.121 65 N HN 0.294 nan 8.380 nan 0.000 0.476 66 V N 4.127 124.058 119.914 0.028 0.000 2.252 66 V HA -0.268 3.852 4.120 -0.000 0.000 0.249 66 V C 2.363 178.472 176.094 0.025 0.000 1.056 66 V CA 1.607 63.925 62.300 0.030 0.000 1.022 66 V CB -0.613 31.231 31.823 0.036 0.000 0.641 66 V HN 0.648 nan 8.190 nan 0.000 0.445 67 L N -0.246 120.993 121.223 0.026 0.000 2.012 67 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 67 L C 2.269 179.146 176.870 0.012 0.000 1.073 67 L CA 1.946 56.800 54.840 0.024 0.000 0.748 67 L CB -0.697 41.380 42.059 0.030 0.000 0.891 67 L HN 0.172 nan 8.230 nan 0.000 0.431 68 I N -0.034 120.543 120.570 0.011 0.000 2.118 68 I HA -0.270 3.900 4.170 -0.000 0.000 0.241 68 I C 2.534 178.651 176.117 0.000 0.000 1.070 68 I CA 1.460 62.763 61.300 0.005 0.000 1.327 68 I CB -1.456 36.549 38.000 0.008 0.000 1.034 68 I HN 0.389 nan 8.210 nan 0.000 0.405 69 E N 0.890 121.092 120.200 0.003 0.000 2.072 69 E HA -0.096 4.253 4.350 -0.000 0.000 0.191 69 E C 2.332 178.926 176.600 -0.011 0.000 0.985 69 E CA 1.318 57.716 56.400 -0.003 0.000 0.801 69 E CB -0.356 29.347 29.700 0.004 0.000 0.750 69 E HN 0.467 nan 8.360 nan 0.000 0.452 70 A N 1.731 124.547 122.820 -0.006 0.000 1.978 70 A HA -0.131 4.188 4.320 -0.000 0.000 0.220 70 A C 2.402 179.973 177.584 -0.022 0.000 1.170 70 A CA 1.909 53.938 52.037 -0.013 0.000 0.636 70 A CB -0.560 18.439 19.000 -0.002 0.000 0.810 70 A HN 0.256 nan 8.150 nan 0.000 0.448 71 A N -0.038 122.770 122.820 -0.020 0.000 2.076 71 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 71 A C 2.157 179.723 177.584 -0.029 0.000 1.160 71 A CA 1.439 53.459 52.037 -0.027 0.000 0.653 71 A CB -0.449 18.538 19.000 -0.021 0.000 0.801 71 A HN 0.643 nan 8.150 nan 0.000 0.455 72 R N -0.400 120.084 120.500 -0.028 0.000 2.092 72 R HA 0.033 4.373 4.340 -0.000 0.000 0.231 72 R C 1.789 178.069 176.300 -0.034 0.000 1.119 72 R CA 1.464 57.546 56.100 -0.030 0.000 0.970 72 R CB -0.466 29.815 30.300 -0.032 0.000 0.864 72 R HN 0.543 nan 8.270 nan 0.000 0.440 73 I N 0.950 121.499 120.570 -0.036 0.000 2.394 73 I HA -0.174 3.995 4.170 -0.000 0.000 0.251 73 I C 1.814 177.909 176.117 -0.036 0.000 1.136 73 I CA 1.461 62.740 61.300 -0.036 0.000 1.425 73 I CB -0.355 37.624 38.000 -0.035 0.000 1.079 73 I HN 0.283 nan 8.210 nan 0.000 0.425 74 T N -2.399 112.130 114.554 -0.041 0.000 3.145 74 T HA 0.233 4.582 4.350 -0.000 0.000 0.255 74 T C 0.779 175.452 174.700 -0.045 0.000 1.039 74 T CA -0.502 61.569 62.100 -0.048 0.000 0.928 74 T CB -0.033 68.796 68.868 -0.065 0.000 1.029 74 T HN 0.300 nan 8.240 nan 0.000 0.554 75 R N 0.599 121.077 120.500 -0.037 0.000 3.516 75 R HA -0.203 4.137 4.340 -0.000 0.000 0.271 75 R C 1.367 177.647 176.300 -0.034 0.000 1.098 75 R CA 0.369 56.449 56.100 -0.033 0.000 0.732 75 R CB -2.527 27.755 30.300 -0.031 0.000 1.152 75 R HN 0.892 nan 8.270 nan 0.000 0.455 76 G N -0.444 108.334 108.800 -0.037 0.000 2.253 76 G HA2 -0.329 3.630 3.960 -0.000 0.000 0.251 76 G HA3 -0.329 3.630 3.960 -0.000 0.000 0.251 76 G C 0.088 174.959 174.900 -0.049 0.000 0.998 76 G CA 0.326 45.404 45.100 -0.036 0.000 0.621 76 G HN 0.387 nan 8.290 nan 0.000 0.524 77 E N 0.613 120.777 120.200 -0.059 0.000 1.999 77 E HA 0.499 4.848 4.350 -0.000 0.000 0.296 77 E C 0.162 176.692 176.600 -0.117 0.000 1.187 77 E CA 0.272 56.624 56.400 -0.080 0.000 1.229 77 E CB -0.045 29.610 29.700 -0.075 0.000 1.131 77 E HN 0.682 nan 8.360 nan 0.000 0.478 78 I N 0.358 120.857 120.570 -0.119 0.000 2.918 78 I HA 0.360 4.530 4.170 -0.000 0.000 0.301 78 I C -1.132 174.904 176.117 -0.136 0.000 1.312 78 I CA -0.757 60.446 61.300 -0.162 0.000 1.007 78 I CB 1.885 39.824 38.000 -0.102 0.000 1.281 78 I HN 0.075 nan 8.210 nan 0.000 0.440 79 R N 4.743 125.135 120.500 -0.180 0.000 2.867 79 R HA 0.570 4.910 4.340 -0.000 0.000 0.268 79 R C -2.750 173.644 176.300 0.158 0.000 1.014 79 R CA -1.840 54.249 56.100 -0.018 0.000 0.946 79 R CB 2.176 32.476 30.300 -0.001 0.000 1.208 79 R HN 0.282 nan 8.270 nan 0.000 0.477 80 P HA -0.048 nan 4.420 nan 0.000 0.268 80 P C 0.446 177.890 177.300 0.241 0.000 1.205 80 P CA -0.105 63.093 63.100 0.164 0.000 0.771 80 P CB 0.539 32.299 31.700 0.100 0.000 0.858 81 L N 4.877 126.194 121.223 0.157 0.000 2.081 81 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 81 L C 2.093 178.919 176.870 -0.073 0.000 1.080 81 L CA 2.327 57.195 54.840 0.047 0.000 0.754 81 L CB -1.624 40.450 42.059 0.025 0.000 0.893 81 L HN 0.434 nan 8.230 nan 0.000 0.433 82 A N -1.123 121.690 122.820 -0.012 0.000 1.917 82 A HA -0.305 4.015 4.320 -0.000 0.000 0.219 82 A C 2.155 179.712 177.584 -0.045 0.000 1.182 82 A CA 2.024 54.044 52.037 -0.028 0.000 0.633 82 A CB -0.656 18.345 19.000 0.003 0.000 0.819 82 A HN 0.687 nan 8.150 nan 0.000 0.448 83 Q N -0.477 119.328 119.800 0.008 0.000 2.515 83 Q HA 0.219 4.559 4.340 -0.000 0.000 0.212 83 Q C 0.656 176.624 176.000 -0.053 0.000 0.970 83 Q CA 0.136 55.962 55.803 0.038 0.000 0.941 83 Q CB -0.316 28.510 28.738 0.146 0.000 0.998 83 Q HN 0.641 nan 8.270 nan 0.000 0.518 84 A N 1.820 124.409 122.820 -0.386 0.000 2.404 84 A HA 0.108 4.427 4.320 -0.000 0.000 0.273 84 A C -0.676 176.713 177.584 -0.325 0.000 1.144 84 A CA -0.327 51.235 52.037 -0.791 0.000 0.806 84 A CB 0.231 18.317 19.000 -1.522 0.000 1.080 84 A HN 0.059 nan 8.150 nan 0.000 0.509 85 D N 2.708 123.012 120.400 -0.161 0.000 2.349 85 D HA 0.534 5.174 4.640 -0.000 0.000 0.232 85 D C 0.997 177.273 176.300 -0.040 0.000 1.071 85 D CA 0.205 54.164 54.000 -0.068 0.000 0.832 85 D CB 1.436 42.229 40.800 -0.012 0.000 1.086 85 D HN 0.420 nan 8.370 nan 0.000 0.504 86 A N 4.023 126.822 122.820 -0.035 0.000 1.948 86 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 86 A C 2.121 179.718 177.584 0.020 0.000 1.177 86 A CA 2.064 54.100 52.037 -0.001 0.000 0.636 86 A CB -0.834 18.174 19.000 0.014 0.000 0.815 86 A HN 0.704 nan 8.150 nan 0.000 0.449 87 A N -0.559 122.271 122.820 0.017 0.000 2.024 87 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 87 A C 1.788 179.393 177.584 0.034 0.000 1.164 87 A CA 1.621 53.672 52.037 0.023 0.000 0.643 87 A CB -0.393 18.617 19.000 0.017 0.000 0.806 87 A HN 0.666 nan 8.150 nan 0.000 0.451 88 E N -1.039 119.185 120.200 0.040 0.000 2.479 88 E HA 0.247 4.597 4.350 -0.000 0.000 0.193 88 E C -0.566 176.077 176.600 0.071 0.000 1.049 88 E CA -0.226 56.208 56.400 0.057 0.000 0.870 88 E CB 0.127 29.867 29.700 0.067 0.000 0.944 88 E HN 0.536 nan 8.360 nan 0.000 0.492 89 L N 0.063 121.326 121.223 0.066 0.000 2.346 89 L HA 0.291 4.631 4.340 -0.000 0.000 0.274 89 L C 0.053 176.962 176.870 0.065 0.000 1.007 89 L CA -0.462 54.424 54.840 0.077 0.000 0.818 89 L CB 1.805 43.916 42.059 0.086 0.000 1.284 89 L HN -0.137 nan 8.230 nan 0.000 0.424 90 D N 0.865 121.299 120.400 0.057 0.000 2.346 90 D HA 0.319 4.959 4.640 -0.000 0.000 0.206 90 D C 0.271 176.603 176.300 0.052 0.000 1.001 90 D CA 0.471 54.501 54.000 0.049 0.000 0.871 90 D CB 0.753 41.561 40.800 0.014 0.000 0.943 90 D HN 0.583 nan 8.370 nan 0.000 0.518 91 A N -0.193 122.664 122.820 0.061 0.000 2.536 91 A HA 0.670 4.990 4.320 -0.000 0.000 0.293 91 A C -2.258 175.377 177.584 0.084 0.000 1.119 91 A CA -0.626 51.455 52.037 0.072 0.000 0.654 91 A CB 0.971 20.006 19.000 0.058 0.000 1.291 91 A HN 0.028 nan 8.150 nan 0.000 0.439 92 L N 0.549 121.830 121.223 0.096 0.000 2.464 92 L HA 0.749 5.089 4.340 -0.000 0.000 0.266 92 L C -1.736 175.168 176.870 0.056 0.000 0.965 92 L CA -0.248 54.644 54.840 0.086 0.000 0.833 92 L CB 1.785 43.913 42.059 0.115 0.000 1.296 92 L HN 0.614 nan 8.230 nan 0.000 0.405 93 I N 5.486 126.053 120.570 -0.004 0.000 2.545 93 I HA 0.507 4.677 4.170 -0.000 0.000 0.292 93 I C -0.793 175.218 176.117 -0.177 0.000 1.040 93 I CA -0.748 60.515 61.300 -0.063 0.000 1.068 93 I CB 2.101 40.089 38.000 -0.019 0.000 1.251 93 I HN 0.243 nan 8.210 nan 0.000 0.424 94 V N 7.351 127.057 119.914 -0.346 0.000 2.325 94 V HA 0.317 4.437 4.120 -0.000 0.000 0.280 94 V C -2.226 173.733 176.094 -0.224 0.000 1.016 94 V CA -1.493 60.566 62.300 -0.401 0.000 0.818 94 V CB 1.528 32.820 31.823 -0.885 0.000 1.019 94 V HN 0.578 nan 8.190 nan 0.000 0.434 95 P HA 0.237 nan 4.420 nan 0.000 0.271 95 P C 0.669 177.961 177.300 -0.014 0.000 1.244 95 P CA 0.307 63.385 63.100 -0.036 0.000 0.793 95 P CB 0.702 32.393 31.700 -0.014 0.000 0.984 96 G N -0.726 108.095 108.800 0.034 0.000 2.546 96 G HA2 0.535 4.495 3.960 -0.000 0.000 0.239 96 G HA3 0.535 4.495 3.960 -0.000 0.000 0.239 96 G C -0.011 174.926 174.900 0.062 0.000 1.476 96 G CA -0.178 44.963 45.100 0.069 0.000 1.064 96 G HN 0.844 nan 8.290 nan 0.000 0.561 97 G N -2.847 106.007 108.800 0.089 0.000 2.617 97 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.686 97 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.686 97 G C 0.365 175.413 174.900 0.247 0.000 1.214 97 G CA -0.141 44.983 45.100 0.039 0.000 0.796 97 G HN 0.577 nan 8.290 nan 0.000 0.654 98 F N 1.032 121.038 119.950 0.093 0.000 2.408 98 F HA -0.025 4.501 4.527 -0.000 0.000 0.300 98 F C 2.726 178.587 175.800 0.103 0.000 1.090 98 F CA 0.729 58.802 58.000 0.121 0.000 1.427 98 F CB 0.136 39.231 39.000 0.158 0.000 1.070 98 F HN 0.663 nan 8.300 nan 0.000 0.549 99 G N 0.008 108.963 108.800 0.259 0.000 2.471 99 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.219 99 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.219 99 G C 1.749 176.731 174.900 0.136 0.000 1.125 99 G CA 0.676 45.876 45.100 0.166 0.000 0.775 99 G HN 0.401 nan 8.290 nan 0.000 0.548 100 A N 0.536 123.443 122.820 0.144 0.000 2.066 100 A HA 0.480 4.800 4.320 -0.000 0.000 0.218 100 A C 2.407 180.071 177.584 0.134 0.000 1.157 100 A CA 1.731 53.835 52.037 0.111 0.000 0.670 100 A CB -0.178 18.880 19.000 0.097 0.000 0.804 100 A HN 0.667 nan 8.150 nan 0.000 0.453 101 A N -1.430 121.499 122.820 0.181 0.000 2.348 101 A HA 0.334 4.654 4.320 -0.000 0.000 0.224 101 A C 1.625 179.303 177.584 0.158 0.000 1.227 101 A CA 0.624 52.787 52.037 0.210 0.000 0.885 101 A CB 0.112 19.271 19.000 0.265 0.000 0.933 101 A HN 0.436 nan 8.150 nan 0.000 0.506 102 K N -1.254 119.226 120.400 0.132 0.000 2.493 102 K HA 0.164 4.484 4.320 -0.000 0.000 0.201 102 K C 0.593 177.241 176.600 0.080 0.000 1.355 102 K CA 0.235 56.579 56.287 0.096 0.000 0.953 102 K CB 0.323 32.885 32.500 0.103 0.000 1.316 102 K HN 0.197 nan 8.250 nan 0.000 0.522 103 N N 0.459 119.209 118.700 0.084 0.000 2.294 103 N HA 0.141 4.880 4.740 -0.000 0.000 0.186 103 N C 1.256 176.800 175.510 0.057 0.000 1.107 103 N CA 0.486 53.575 53.050 0.065 0.000 0.884 103 N CB 0.915 39.441 38.487 0.064 0.000 1.030 103 N HN 0.055 nan 8.380 nan 0.000 0.482 104 L N 0.203 121.465 121.223 0.065 0.000 2.616 104 L HA 0.226 4.566 4.340 -0.000 0.000 0.229 104 L C 0.385 177.291 176.870 0.061 0.000 1.110 104 L CA 0.017 54.890 54.840 0.054 0.000 0.884 104 L CB 0.179 42.268 42.059 0.050 0.000 1.115 104 L HN 0.046 nan 8.230 nan 0.000 0.481 105 S N -1.051 114.694 115.700 0.076 0.000 2.663 105 S HA 0.175 4.645 4.470 -0.000 0.000 0.264 105 S C -1.084 173.574 174.600 0.098 0.000 1.112 105 S CA -0.736 57.515 58.200 0.085 0.000 0.823 105 S CB 0.855 64.122 63.200 0.110 0.000 1.111 105 S HN 0.163 nan 8.310 nan 0.000 0.476 106 N N 0.292 119.051 118.700 0.098 0.000 2.480 106 N HA 0.187 4.927 4.740 -0.000 0.000 0.281 106 N C 0.313 175.868 175.510 0.075 0.000 1.381 106 N CA -0.560 52.531 53.050 0.069 0.000 0.903 106 N CB -0.328 38.176 38.487 0.029 0.000 1.274 106 N HN 0.531 nan 8.380 nan 0.000 0.505 107 F N 2.060 122.007 119.950 -0.005 0.000 2.250 107 F HA -0.006 4.521 4.527 -0.000 0.000 0.301 107 F C 2.071 177.850 175.800 -0.034 0.000 1.077 107 F CA 1.208 59.200 58.000 -0.013 0.000 1.348 107 F CB 0.038 39.041 39.000 0.004 0.000 1.040 107 F HN 0.253 nan 8.300 nan 0.000 0.509 108 A N -1.215 121.581 122.820 -0.041 0.000 2.015 108 A HA -0.090 4.229 4.320 -0.000 0.000 0.219 108 A C 2.283 179.739 177.584 -0.215 0.000 1.163 108 A CA 1.929 53.870 52.037 -0.160 0.000 0.646 108 A CB -0.770 18.181 19.000 -0.081 0.000 0.806 108 A HN 0.437 nan 8.150 nan 0.000 0.448 109 S N -1.117 114.486 115.700 -0.162 0.000 2.527 109 S HA 0.151 4.621 4.470 -0.000 0.000 0.225 109 S C 1.254 175.759 174.600 -0.158 0.000 1.046 109 S CA 0.554 58.671 58.200 -0.137 0.000 0.929 109 S CB -0.179 62.975 63.200 -0.077 0.000 0.851 109 S HN 0.322 nan 8.310 nan 0.000 0.565 110 L N 2.005 123.144 121.223 -0.140 0.000 2.591 110 L HA 0.311 4.651 4.340 -0.000 0.000 0.228 110 L C 1.719 178.481 176.870 -0.181 0.000 1.133 110 L CA 0.640 55.407 54.840 -0.122 0.000 0.880 110 L CB -1.473 40.551 42.059 -0.059 0.000 1.033 110 L HN 0.435 nan 8.230 nan 0.000 0.450 111 G N -0.120 108.455 108.800 -0.374 0.000 2.690 111 G HA2 -0.513 3.447 3.960 -0.000 0.000 0.334 111 G HA3 -0.513 3.447 3.960 -0.000 0.000 0.334 111 G C 1.387 176.185 174.900 -0.172 0.000 1.250 111 G CA 0.979 45.729 45.100 -0.583 0.000 0.994 111 G HN 0.334 nan 8.290 nan 0.000 0.549 112 S N 0.257 115.921 115.700 -0.060 0.000 2.440 112 S HA -0.063 4.407 4.470 -0.000 0.000 0.238 112 S C 1.619 176.238 174.600 0.032 0.000 1.010 112 S CA 2.099 60.328 58.200 0.048 0.000 0.972 112 S CB -0.295 62.919 63.200 0.023 0.000 0.774 112 S HN 0.519 nan 8.310 nan 0.000 0.501 113 E N 1.277 121.473 120.200 -0.007 0.000 2.451 113 E HA 0.146 4.495 4.350 -0.000 0.000 0.194 113 E C 0.853 177.456 176.600 0.005 0.000 1.027 113 E CA -0.012 56.385 56.400 -0.005 0.000 0.914 113 E CB -0.745 28.941 29.700 -0.023 0.000 1.054 113 E HN 0.723 nan 8.360 nan 0.000 0.461 114 C N 0.087 119.409 119.300 0.036 0.000 2.639 114 C HA 0.619 5.079 4.460 -0.000 0.000 0.360 114 C C 0.640 175.660 174.990 0.051 0.000 1.351 114 C CA -0.502 58.550 59.018 0.058 0.000 2.408 114 C CB 0.417 28.248 27.740 0.152 0.000 2.517 114 C HN 0.127 nan 8.230 nan 0.000 0.696 115 T N 1.712 116.292 114.554 0.044 0.000 2.861 115 T HA 0.547 4.897 4.350 -0.000 0.000 0.287 115 T C -0.172 174.545 174.700 0.029 0.000 1.003 115 T CA -0.340 61.773 62.100 0.023 0.000 0.977 115 T CB 1.469 70.343 68.868 0.010 0.000 0.996 115 T HN 0.733 nan 8.240 nan 0.000 0.448 116 V N 2.243 122.162 119.914 0.008 0.000 3.036 116 V HA 0.246 4.366 4.120 -0.000 0.000 0.308 116 V C 0.807 176.903 176.094 0.004 0.000 1.070 116 V CA -0.834 61.472 62.300 0.009 0.000 1.056 116 V CB 1.230 33.041 31.823 -0.021 0.000 1.084 116 V HN 0.898 nan 8.190 nan 0.000 0.471 117 D N 1.703 122.110 120.400 0.012 0.000 2.458 117 D HA 0.023 4.663 4.640 -0.000 0.000 0.243 117 D C 1.227 177.521 176.300 -0.009 0.000 1.146 117 D CA -0.063 53.941 54.000 0.007 0.000 0.877 117 D CB 0.723 41.532 40.800 0.014 0.000 1.176 117 D HN 0.426 nan 8.370 nan 0.000 0.461 118 R N 3.051 123.544 120.500 -0.011 0.000 2.122 118 R HA -0.236 4.104 4.340 -0.000 0.000 0.236 118 R C 2.025 178.310 176.300 -0.026 0.000 1.129 118 R CA 2.036 58.125 56.100 -0.019 0.000 0.925 118 R CB -0.220 30.072 30.300 -0.013 0.000 0.850 118 R HN 0.636 nan 8.270 nan 0.000 0.431 119 E N 0.534 120.720 120.200 -0.023 0.000 2.058 119 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 119 E C 2.000 178.576 176.600 -0.040 0.000 0.997 119 E CA 1.185 57.565 56.400 -0.034 0.000 0.801 119 E CB -0.232 29.447 29.700 -0.035 0.000 0.746 119 E HN 0.120 nan 8.360 nan 0.000 0.450 120 L N 1.810 123.017 121.223 -0.027 0.000 2.012 120 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 120 L C 2.171 179.030 176.870 -0.019 0.000 1.073 120 L CA 1.970 56.801 54.840 -0.015 0.000 0.748 120 L CB -0.437 41.627 42.059 0.008 0.000 0.891 120 L HN -0.064 nan 8.230 nan 0.000 0.431 121 K N -0.793 119.581 120.400 -0.044 0.000 2.026 121 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 121 K C 2.011 178.555 176.600 -0.094 0.000 1.048 121 K CA 1.458 57.683 56.287 -0.104 0.000 0.929 121 K CB -0.297 32.135 32.500 -0.113 0.000 0.713 121 K HN 0.456 nan 8.250 nan 0.000 0.439 122 A N 1.426 124.213 122.820 -0.056 0.000 1.865 122 A HA -0.196 4.123 4.320 -0.000 0.000 0.217 122 A C 2.100 179.675 177.584 -0.014 0.000 1.191 122 A CA 1.675 53.692 52.037 -0.033 0.000 0.623 122 A CB -0.831 18.152 19.000 -0.028 0.000 0.826 122 A HN 0.409 nan 8.150 nan 0.000 0.444 123 L N -0.230 120.979 121.223 -0.023 0.000 2.012 123 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 123 L C 2.724 179.624 176.870 0.049 0.000 1.073 123 L CA 2.376 57.208 54.840 -0.014 0.000 0.748 123 L CB -0.839 41.182 42.059 -0.062 0.000 0.891 123 L HN 0.380 nan 8.230 nan 0.000 0.431 124 A N -1.107 121.749 122.820 0.061 0.000 1.883 124 A HA -0.302 4.018 4.320 -0.000 0.000 0.217 124 A C 2.199 179.924 177.584 0.235 0.000 1.186 124 A CA 2.118 54.249 52.037 0.156 0.000 0.624 124 A CB -0.694 18.356 19.000 0.084 0.000 0.822 124 A HN 0.682 nan 8.150 nan 0.000 0.444 125 Q N -0.266 119.596 119.800 0.103 0.000 2.050 125 Q HA 0.054 4.394 4.340 -0.000 0.000 0.202 125 Q C 1.575 177.739 176.000 0.273 0.000 0.980 125 Q CA 0.570 56.522 55.803 0.248 0.000 0.840 125 Q CB -0.532 28.258 28.738 0.086 0.000 0.898 125 Q HN 0.696 nan 8.270 nan 0.000 0.424 129 Q N 1.226 121.093 119.800 0.112 0.000 2.364 129 Q HA 0.098 4.438 4.340 -0.000 0.000 0.209 129 Q C 1.209 177.184 176.000 -0.043 0.000 0.977 129 Q CA 1.240 57.056 55.803 0.022 0.000 0.885 129 Q CB 0.128 28.941 28.738 0.125 0.000 0.941 129 Q HN 0.446 nan 8.270 nan 0.000 0.464 130 A N -1.133 121.672 122.820 -0.025 0.000 2.503 130 A HA 0.448 4.768 4.320 -0.000 0.000 0.263 130 A C 1.155 178.712 177.584 -0.045 0.000 1.258 130 A CA 0.392 52.414 52.037 -0.025 0.000 0.936 130 A CB 0.086 19.091 19.000 0.009 0.000 1.070 130 A HN 0.452 nan 8.150 nan 0.000 0.522 131 G N 0.217 108.958 108.800 -0.099 0.000 2.155 131 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.257 131 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.257 131 G C 0.063 174.947 174.900 -0.027 0.000 0.983 131 G CA 0.459 45.503 45.100 -0.093 0.000 0.676 131 G HN 0.448 nan 8.290 nan 0.000 0.528 132 K N 0.728 121.136 120.400 0.012 0.000 2.249 132 K HA 0.404 4.724 4.320 -0.000 0.000 0.280 132 K C -2.475 174.171 176.600 0.077 0.000 1.033 132 K CA -1.791 54.526 56.287 0.050 0.000 0.946 132 K CB 1.210 33.751 32.500 0.069 0.000 1.005 132 K HN 0.085 nan 8.250 nan 0.000 0.469 133 P HA 0.225 nan 4.420 nan 0.000 0.275 133 P C -0.557 176.824 177.300 0.136 0.000 1.228 133 P CA -0.152 63.003 63.100 0.092 0.000 0.786 133 P CB 0.574 32.316 31.700 0.068 0.000 0.927 134 L N 1.693 123.019 121.223 0.172 0.000 2.362 134 L HA 0.763 5.103 4.340 -0.000 0.000 0.271 134 L C 0.486 177.525 176.870 0.282 0.000 1.002 134 L CA -0.651 54.351 54.840 0.271 0.000 0.818 134 L CB 2.387 44.672 42.059 0.377 0.000 1.298 134 L HN 0.443 nan 8.230 nan 0.000 0.420 135 G N 1.772 110.759 108.800 0.313 0.000 2.702 135 G HA2 0.688 4.648 3.960 -0.000 0.000 0.295 135 G HA3 0.688 4.648 3.960 -0.000 0.000 0.295 135 G C -1.455 173.624 174.900 0.298 0.000 1.446 135 G CA -0.095 45.162 45.100 0.263 0.000 0.983 135 G HN 0.200 nan 8.290 nan 0.000 0.520 139 I N 2.487 123.141 120.570 0.140 0.000 3.419 139 I HA 0.336 4.506 4.170 -0.000 0.000 0.286 139 I C 2.154 178.288 176.117 0.028 0.000 1.268 139 I CA 1.930 63.287 61.300 0.094 0.000 1.414 139 I CB -0.299 37.802 38.000 0.169 0.000 1.074 139 I HN 0.578 nan 8.210 nan 0.000 0.457 140 A N 1.633 124.511 122.820 0.096 0.000 1.958 140 A HA -0.147 4.173 4.320 -0.000 0.000 0.221 140 A C 0.045 177.784 177.584 0.258 0.000 1.178 140 A CA 1.957 54.091 52.037 0.161 0.000 0.642 140 A CB -2.140 16.942 19.000 0.137 0.000 0.816 140 A HN 0.375 nan 8.150 nan 0.000 0.453 141 P HA -0.025 nan 4.420 nan 0.000 0.221 141 P C 0.922 178.145 177.300 -0.128 0.000 1.145 141 P CA 1.265 64.379 63.100 0.025 0.000 0.795 141 P CB -0.186 31.523 31.700 0.015 0.000 0.775 145 P HA -0.134 nan 4.420 nan 0.000 0.221 145 P C 1.138 178.365 177.300 -0.121 0.000 1.145 145 P CA 1.260 64.289 63.100 -0.117 0.000 0.795 145 P CB 0.128 31.787 31.700 -0.068 0.000 0.775 146 K N -1.332 118.992 120.400 -0.127 0.000 2.356 146 K HA 0.203 4.523 4.320 -0.000 0.000 0.195 146 K C 1.828 178.304 176.600 -0.207 0.000 1.037 146 K CA 0.442 56.659 56.287 -0.118 0.000 1.014 146 K CB -0.135 32.330 32.500 -0.059 0.000 0.815 146 K HN 0.272 nan 8.250 nan 0.000 0.507 147 I N -0.426 119.939 120.570 -0.342 0.000 2.585 147 I HA -0.036 4.134 4.170 -0.000 0.000 0.254 147 I C 0.183 175.781 176.117 -0.865 0.000 1.129 147 I CA 0.613 61.539 61.300 -0.623 0.000 1.455 147 I CB 0.236 37.727 38.000 -0.849 0.000 1.111 147 I HN -0.145 nan 8.210 nan 0.000 0.433 148 F N -0.311 119.423 119.950 -0.360 0.000 2.532 148 F HA 0.223 4.750 4.527 -0.000 0.000 0.321 148 F C 0.768 176.263 175.800 -0.509 0.000 1.089 148 F CA -0.770 56.882 58.000 -0.581 0.000 0.926 148 F CB 1.416 39.697 39.000 -1.199 0.000 1.168 148 F HN -0.283 nan 8.300 nan 0.000 0.459 149 D N 1.386 121.692 120.400 -0.157 0.000 2.249 149 D HA -0.009 4.631 4.640 -0.000 0.000 0.205 149 D C 0.314 176.599 176.300 -0.026 0.000 0.962 149 D CA 0.635 54.607 54.000 -0.047 0.000 0.860 149 D CB 0.089 40.929 40.800 0.068 0.000 0.955 149 D HN 0.254 nan 8.370 nan 0.000 0.505 150 F N -0.373 119.603 119.950 0.043 0.000 2.410 150 F HA 0.559 5.086 4.527 -0.000 0.000 0.334 150 F C -2.211 173.581 175.800 -0.013 0.000 1.134 150 F CA -2.709 55.294 58.000 0.006 0.000 1.227 150 F CB -0.759 38.233 39.000 -0.014 0.000 1.194 150 F HN -0.249 nan 8.300 nan 0.000 0.571 151 P HA 0.255 nan 4.420 nan 0.000 0.266 151 P C -0.882 176.456 177.300 0.064 0.000 1.195 151 P CA 0.061 63.195 63.100 0.057 0.000 0.768 151 P CB 0.649 32.391 31.700 0.070 0.000 0.838 152 L N 2.424 123.632 121.223 -0.024 0.000 2.393 152 L HA 0.501 4.840 4.340 -0.000 0.000 0.260 152 L C 0.318 177.163 176.870 -0.042 0.000 1.002 152 L CA -0.948 53.867 54.840 -0.042 0.000 0.818 152 L CB 2.388 44.362 42.059 -0.141 0.000 1.369 152 L HN 0.202 nan 8.230 nan 0.000 0.412 153 R N 2.759 123.234 120.500 -0.041 0.000 2.202 153 R HA 0.649 4.989 4.340 -0.000 0.000 0.334 153 R C -1.120 175.128 176.300 -0.087 0.000 1.036 153 R CA -0.483 55.585 56.100 -0.054 0.000 0.878 153 R CB 0.905 31.181 30.300 -0.040 0.000 1.067 153 R HN 0.367 nan 8.270 nan 0.000 0.457 154 L N -1.242 119.906 121.223 -0.126 0.000 2.503 154 L HA 0.743 5.083 4.340 -0.000 0.000 0.248 154 L C -0.524 176.173 176.870 -0.288 0.000 1.126 154 L CA -0.800 53.950 54.840 -0.149 0.000 0.929 154 L CB 1.809 43.798 42.059 -0.116 0.000 1.544 154 L HN 0.316 nan 8.230 nan 0.000 0.404 155 T N -0.085 114.334 114.554 -0.225 0.000 2.843 155 T HA 0.702 5.052 4.350 -0.000 0.000 0.302 155 T C -0.295 174.403 174.700 -0.004 0.000 1.232 155 T CA 0.221 62.140 62.100 -0.301 0.000 1.009 155 T CB 1.900 70.653 68.868 -0.191 0.000 1.254 155 T HN 0.889 nan 8.240 nan 0.000 0.504 156 I N -2.042 118.644 120.570 0.193 0.000 4.050 156 I HA 0.698 4.868 4.170 -0.000 0.000 0.328 156 I C 0.830 177.060 176.117 0.189 0.000 1.439 156 I CA 0.040 61.447 61.300 0.178 0.000 1.099 156 I CB 0.291 38.393 38.000 0.171 0.000 1.469 156 I HN 1.070 nan 8.210 nan 0.000 0.572 157 G N 2.199 111.120 108.800 0.202 0.000 2.964 157 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.229 157 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.229 157 G C 0.608 175.623 174.900 0.191 0.000 1.395 157 G CA 0.729 45.919 45.100 0.150 0.000 1.060 157 G HN 0.777 nan 8.290 nan 0.000 0.568 158 T N -1.975 112.653 114.554 0.122 0.000 3.041 158 T HA 0.400 4.750 4.350 -0.000 0.000 0.276 158 T C 0.319 175.031 174.700 0.020 0.000 0.948 158 T CA 1.179 63.330 62.100 0.085 0.000 0.885 158 T CB 0.643 69.550 68.868 0.065 0.000 1.175 158 T HN 0.698 nan 8.240 nan 0.000 0.529 159 D N 2.749 123.164 120.400 0.025 0.000 2.433 159 D HA 0.058 4.698 4.640 -0.000 0.000 0.274 159 D C 1.692 177.956 176.300 -0.060 0.000 1.344 159 D CA 0.035 54.037 54.000 0.003 0.000 0.989 159 D CB 0.041 40.863 40.800 0.036 0.000 1.116 159 D HN 0.570 nan 8.370 nan 0.000 0.533 160 I N 1.051 121.589 120.570 -0.054 0.000 2.151 160 I HA -0.257 3.913 4.170 -0.000 0.000 0.243 160 I C 1.367 177.441 176.117 -0.071 0.000 1.080 160 I CA 1.159 62.412 61.300 -0.079 0.000 1.339 160 I CB -0.244 37.731 38.000 -0.041 0.000 1.039 160 I HN 0.262 nan 8.210 nan 0.000 0.409 161 D N 1.264 121.644 120.400 -0.033 0.000 2.116 161 D HA -0.161 4.479 4.640 -0.000 0.000 0.193 161 D C 2.270 178.567 176.300 -0.005 0.000 0.998 161 D CA 2.398 56.388 54.000 -0.016 0.000 0.836 161 D CB -0.197 40.601 40.800 -0.003 0.000 0.951 161 D HN 0.491 nan 8.370 nan 0.000 0.449 162 T N 0.847 115.405 114.554 0.007 0.000 2.812 162 T HA -0.019 4.331 4.350 -0.000 0.000 0.264 162 T C 2.086 176.789 174.700 0.006 0.000 1.042 162 T CA 1.100 63.235 62.100 0.058 0.000 1.140 162 T CB -0.157 68.769 68.868 0.096 0.000 0.870 162 T HN 0.165 nan 8.240 nan 0.000 0.445 163 A N 1.545 124.279 122.820 -0.144 0.000 1.940 163 A HA -0.180 4.139 4.320 -0.000 0.000 0.219 163 A C 2.206 179.725 177.584 -0.109 0.000 1.176 163 A CA 1.886 53.737 52.037 -0.310 0.000 0.631 163 A CB -0.607 17.903 19.000 -0.817 0.000 0.814 163 A HN 0.597 nan 8.150 nan 0.000 0.446 164 E N -0.063 120.095 120.200 -0.070 0.000 2.012 164 E HA -0.173 4.177 4.350 -0.000 0.000 0.197 164 E C 1.943 178.552 176.600 0.015 0.000 1.007 164 E CA 1.909 58.296 56.400 -0.022 0.000 0.816 164 E CB -0.226 29.463 29.700 -0.018 0.000 0.762 164 E HN 0.327 nan 8.360 nan 0.000 0.451 165 V N 1.668 121.606 119.914 0.039 0.000 2.370 165 V HA -0.298 3.822 4.120 -0.000 0.000 0.252 165 V C 2.503 178.660 176.094 0.104 0.000 1.068 165 V CA 1.631 63.980 62.300 0.082 0.000 1.061 165 V CB -0.549 31.360 31.823 0.142 0.000 0.656 165 V HN 0.341 nan 8.190 nan 0.000 0.455 166 L N -0.644 120.635 121.223 0.093 0.000 2.072 166 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 166 L C 2.640 179.545 176.870 0.059 0.000 1.079 166 L CA 1.524 56.411 54.840 0.078 0.000 0.752 166 L CB -0.547 41.566 42.059 0.090 0.000 0.906 166 L HN 0.366 nan 8.230 nan 0.000 0.436 167 E N -0.039 120.195 120.200 0.056 0.000 2.106 167 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 167 E C 0.676 177.295 176.600 0.033 0.000 0.984 167 E CA 0.524 56.952 56.400 0.046 0.000 0.806 167 E CB 0.103 29.829 29.700 0.043 0.000 0.750 167 E HN 0.518 nan 8.360 nan 0.000 0.458 171 A N 0.246 123.071 122.820 0.008 0.000 2.520 171 A HA 0.807 5.127 4.320 -0.000 0.000 0.298 171 A C -0.674 176.928 177.584 0.030 0.000 1.051 171 A CA -0.653 51.386 52.037 0.003 0.000 0.690 171 A CB 1.724 20.719 19.000 -0.008 0.000 1.281 171 A HN 0.293 nan 8.150 nan 0.000 0.402 172 E N 2.256 122.469 120.200 0.021 0.000 2.001 172 E HA 0.142 4.492 4.350 -0.000 0.000 0.279 172 E C -0.756 175.866 176.600 0.036 0.000 1.045 172 E CA -0.405 56.015 56.400 0.034 0.000 0.833 172 E CB 0.234 29.944 29.700 0.017 0.000 1.077 172 E HN 0.717 nan 8.360 nan 0.000 0.397 173 H N 4.240 123.309 119.070 -0.002 0.000 2.646 173 H HA 0.219 4.774 4.556 -0.000 0.000 0.325 173 H C -1.229 174.101 175.328 0.004 0.000 1.075 173 H CA -0.270 55.778 56.048 -0.001 0.000 1.421 173 H CB 0.992 30.756 29.762 0.004 0.000 1.461 173 H HN 0.225 nan 8.280 nan 0.000 0.525 174 V N 8.627 128.266 119.914 -0.458 0.000 2.350 174 V HA 0.209 4.329 4.120 -0.000 0.000 0.285 174 V C -2.148 173.843 176.094 -0.172 0.000 1.014 174 V CA -1.838 60.358 62.300 -0.173 0.000 0.831 174 V CB 1.271 33.012 31.823 -0.136 0.000 1.000 174 V HN 0.762 nan 8.190 nan 0.000 0.433 175 P HA 0.088 nan 4.420 nan 0.000 0.264 175 P C -0.540 176.796 177.300 0.061 0.000 1.183 175 P CA 0.205 63.423 63.100 0.197 0.000 0.763 175 P CB 0.401 32.188 31.700 0.146 0.000 0.807 176 C N 5.171 124.509 119.300 0.064 0.000 2.782 176 C HA 0.602 5.062 4.460 -0.000 0.000 0.328 176 C C -2.705 172.304 174.990 0.032 0.000 1.145 176 C CA -2.144 56.888 59.018 0.023 0.000 1.358 176 C CB 1.402 29.134 27.740 -0.014 0.000 1.841 176 C HN 0.463 nan 8.230 nan 0.000 0.477 177 P HA 0.220 nan 4.420 nan 0.000 0.276 177 P C 0.699 178.001 177.300 0.004 0.000 1.252 177 P CA -0.281 62.828 63.100 0.014 0.000 0.802 177 P CB 0.616 32.321 31.700 0.009 0.000 1.035 178 V N 0.827 120.738 119.914 -0.004 0.000 2.324 178 V HA -0.245 3.875 4.120 -0.000 0.000 0.250 178 V C 1.528 177.604 176.094 -0.030 0.000 1.060 178 V CA 2.494 64.779 62.300 -0.025 0.000 1.042 178 V CB -1.373 30.425 31.823 -0.041 0.000 0.650 178 V HN 0.660 nan 8.190 nan 0.000 0.450 179 D N -1.273 119.114 120.400 -0.021 0.000 2.324 179 D HA 0.058 4.698 4.640 -0.000 0.000 0.235 179 D C 0.272 176.565 176.300 -0.013 0.000 1.095 179 D CA 0.227 54.215 54.000 -0.020 0.000 0.871 179 D CB -0.044 40.747 40.800 -0.016 0.000 0.906 179 D HN 0.515 nan 8.370 nan 0.000 0.522 180 D N -0.149 120.246 120.400 -0.009 0.000 2.531 180 D HA 0.425 5.065 4.640 -0.000 0.000 0.244 180 D C -0.599 175.698 176.300 -0.006 0.000 1.090 180 D CA -0.881 53.115 54.000 -0.006 0.000 0.989 180 D CB 2.041 42.839 40.800 -0.004 0.000 1.433 180 D HN -0.037 nan 8.370 nan 0.000 0.492 181 I N -1.132 119.435 120.570 -0.005 0.000 3.206 181 I HA 0.723 4.893 4.170 -0.000 0.000 0.313 181 I C -1.393 174.717 176.117 -0.013 0.000 1.103 181 I CA -0.811 60.486 61.300 -0.005 0.000 0.985 181 I CB 1.198 39.201 38.000 0.004 0.000 1.240 181 I HN 0.197 nan 8.210 nan 0.000 0.464 182 V N 2.916 122.818 119.914 -0.020 0.000 2.604 182 V HA 0.631 4.750 4.120 -0.000 0.000 0.305 182 V C -0.335 175.746 176.094 -0.021 0.000 1.043 182 V CA -0.573 61.708 62.300 -0.033 0.000 0.888 182 V CB 2.095 33.877 31.823 -0.069 0.000 0.995 182 V HN 0.609 nan 8.190 nan 0.000 0.429 183 V N 2.916 122.820 119.914 -0.018 0.000 2.588 183 V HA 0.430 4.550 4.120 -0.000 0.000 0.304 183 V C -0.405 175.681 176.094 -0.013 0.000 1.042 183 V CA -0.625 61.670 62.300 -0.009 0.000 0.877 183 V CB 2.075 33.898 31.823 0.001 0.000 0.996 183 V HN 0.897 nan 8.190 nan 0.000 0.425 184 D N 3.820 124.212 120.400 -0.012 0.000 2.524 184 D HA 0.124 4.764 4.640 -0.000 0.000 0.222 184 D C 1.124 177.424 176.300 -0.001 0.000 1.142 184 D CA -0.263 53.731 54.000 -0.010 0.000 0.973 184 D CB 0.918 41.707 40.800 -0.017 0.000 1.025 184 D HN 0.539 nan 8.370 nan 0.000 0.519 185 E N 2.147 122.346 120.200 -0.002 0.000 2.113 185 E HA -0.246 4.104 4.350 -0.000 0.000 0.210 185 E C 1.155 177.753 176.600 -0.004 0.000 1.040 185 E CA 1.402 57.801 56.400 -0.001 0.000 0.847 185 E CB 0.065 29.762 29.700 -0.004 0.000 0.755 185 E HN 0.644 nan 8.360 nan 0.000 0.459 186 D N 0.343 120.739 120.400 -0.008 0.000 2.092 186 D HA -0.147 4.493 4.640 -0.000 0.000 0.193 186 D C 1.299 177.591 176.300 -0.013 0.000 0.994 186 D CA 1.237 55.226 54.000 -0.019 0.000 0.828 186 D CB -0.578 40.206 40.800 -0.027 0.000 0.963 186 D HN 0.258 nan 8.370 nan 0.000 0.450 187 N N 0.305 119.021 118.700 0.027 0.000 2.383 187 N HA 0.048 4.788 4.740 -0.000 0.000 0.192 187 N C -0.527 175.032 175.510 0.081 0.000 1.141 187 N CA -0.030 53.082 53.050 0.103 0.000 0.851 187 N CB 0.151 38.739 38.487 0.169 0.000 0.976 187 N HN 0.055 nan 8.380 nan 0.000 0.465 188 K N 0.592 121.011 120.400 0.032 0.000 3.451 188 K HA -0.182 4.138 4.320 -0.000 0.000 0.273 188 K C -1.016 175.615 176.600 0.053 0.000 0.944 188 K CA 0.547 56.855 56.287 0.035 0.000 0.734 188 K CB -1.564 30.954 32.500 0.029 0.000 1.437 188 K HN 0.372 nan 8.250 nan 0.000 0.454 189 I N 1.219 121.807 120.570 0.030 0.000 2.439 189 I HA 0.239 4.409 4.170 -0.000 0.000 0.285 189 I C 0.001 176.134 176.117 0.027 0.000 1.021 189 I CA -1.202 60.114 61.300 0.027 0.000 1.091 189 I CB 1.756 39.726 38.000 -0.050 0.000 1.242 189 I HN -0.158 nan 8.210 nan 0.000 0.439 190 V N 4.736 124.689 119.914 0.066 0.000 2.547 190 V HA 0.660 4.780 4.120 -0.000 0.000 0.299 190 V C 0.201 176.343 176.094 0.080 0.000 1.040 190 V CA -0.381 61.952 62.300 0.055 0.000 0.913 190 V CB 1.888 33.745 31.823 0.056 0.000 0.992 190 V HN 0.862 nan 8.190 nan 0.000 0.449 191 T N -0.183 114.399 114.554 0.046 0.000 2.900 191 T HA 0.744 5.094 4.350 -0.000 0.000 0.303 191 T C -0.671 174.048 174.700 0.031 0.000 1.142 191 T CA -0.704 61.432 62.100 0.059 0.000 1.007 191 T CB 2.097 70.984 68.868 0.031 0.000 1.156 191 T HN 0.750 nan 8.240 nan 0.000 0.490 192 T N 1.701 116.281 114.554 0.042 0.000 2.956 192 T HA 0.600 4.950 4.350 -0.000 0.000 0.312 192 T C -3.093 171.625 174.700 0.031 0.000 1.151 192 T CA -1.362 60.752 62.100 0.023 0.000 1.024 192 T CB 1.627 70.504 68.868 0.015 0.000 1.140 192 T HN 0.444 nan 8.240 nan 0.000 0.473 193 P HA 0.380 nan 4.420 nan 0.000 0.271 193 P C -0.540 176.761 177.300 0.001 0.000 1.233 193 P CA 0.048 63.167 63.100 0.032 0.000 0.764 193 P CB 0.993 32.712 31.700 0.030 0.000 0.825 194 A N 3.938 126.763 122.820 0.009 0.000 3.110 194 A HA 0.306 4.625 4.320 -0.000 0.000 0.206 194 A C 0.101 177.600 177.584 -0.141 0.000 2.150 194 A CA 0.273 52.267 52.037 -0.072 0.000 1.708 194 A CB -0.710 18.293 19.000 0.005 0.000 1.207 194 A HN 0.381 nan 8.150 nan 0.000 0.367 198 A N 0.782 123.557 122.820 -0.074 0.000 2.565 198 A HA 0.161 4.481 4.320 -0.000 0.000 0.237 198 A C 0.911 178.498 177.584 0.006 0.000 1.053 198 A CA 0.555 52.490 52.037 -0.169 0.000 0.755 198 A CB 0.371 19.001 19.000 -0.618 0.000 0.980 198 A HN 0.325 nan 8.150 nan 0.000 0.506 199 Q N 0.391 120.207 119.800 0.027 0.000 2.392 199 Q HA 0.094 4.434 4.340 -0.000 0.000 0.219 199 Q C -0.230 175.856 176.000 0.143 0.000 0.895 199 Q CA 0.970 56.832 55.803 0.098 0.000 0.929 199 Q CB 0.190 28.964 28.738 0.059 0.000 1.077 199 Q HN 1.020 nan 8.270 nan 0.000 0.532 200 N N -1.899 116.870 118.700 0.115 0.000 2.825 200 N HA 0.203 4.943 4.740 -0.000 0.000 0.253 200 N C 0.067 175.661 175.510 0.140 0.000 1.426 200 N CA -0.623 52.521 53.050 0.156 0.000 0.851 200 N CB 0.363 38.899 38.487 0.082 0.000 1.470 200 N HN -0.121 nan 8.380 nan 0.000 0.517 201 I N -0.374 120.310 120.570 0.190 0.000 2.394 201 I HA -0.103 4.067 4.170 -0.000 0.000 0.251 201 I C 1.904 178.025 176.117 0.007 0.000 1.136 201 I CA 1.387 62.775 61.300 0.148 0.000 1.425 201 I CB -0.258 37.753 38.000 0.018 0.000 1.079 201 I HN 0.774 nan 8.210 nan 0.000 0.425 202 A N 0.235 123.053 122.820 -0.002 0.000 1.902 202 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 202 A C 2.166 179.726 177.584 -0.040 0.000 1.181 202 A CA 1.828 53.852 52.037 -0.022 0.000 0.623 202 A CB -0.624 18.369 19.000 -0.012 0.000 0.818 202 A HN 0.524 nan 8.150 nan 0.000 0.443 203 E N -0.411 119.758 120.200 -0.051 0.000 2.031 203 E HA -0.136 4.213 4.350 -0.000 0.000 0.193 203 E C 2.370 178.897 176.600 -0.121 0.000 0.994 203 E CA 1.052 57.407 56.400 -0.076 0.000 0.800 203 E CB -0.291 29.362 29.700 -0.078 0.000 0.752 203 E HN 0.597 nan 8.360 nan 0.000 0.447 204 A N 1.285 123.978 122.820 -0.211 0.000 1.908 204 A HA -0.213 4.106 4.320 -0.000 0.000 0.218 204 A C 2.372 179.885 177.584 -0.117 0.000 1.181 204 A CA 1.970 53.848 52.037 -0.265 0.000 0.627 204 A CB -0.798 17.909 19.000 -0.488 0.000 0.818 204 A HN 0.340 nan 8.150 nan 0.000 0.445 205 A N -0.695 122.082 122.820 -0.072 0.000 1.908 205 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 205 A C 2.451 180.013 177.584 -0.037 0.000 1.181 205 A CA 2.284 54.298 52.037 -0.040 0.000 0.627 205 A CB -1.131 17.850 19.000 -0.032 0.000 0.818 205 A HN 0.684 nan 8.150 nan 0.000 0.445 206 S N -0.580 115.095 115.700 -0.042 0.000 2.380 206 S HA -0.160 4.309 4.470 -0.000 0.000 0.229 206 S C 2.050 176.633 174.600 -0.028 0.000 1.050 206 S CA 2.376 60.556 58.200 -0.032 0.000 1.100 206 S CB -0.863 62.316 63.200 -0.034 0.000 0.984 206 S HN 0.752 nan 8.310 nan 0.000 0.434 207 G N 0.938 109.716 108.800 -0.037 0.000 2.394 207 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.215 207 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.215 207 G C 1.487 176.377 174.900 -0.016 0.000 1.165 207 G CA 0.768 45.852 45.100 -0.026 0.000 0.784 207 G HN 0.585 nan 8.290 nan 0.000 0.535 208 I N 1.225 121.782 120.570 -0.021 0.000 2.264 208 I HA -0.163 4.007 4.170 -0.000 0.000 0.248 208 I C 2.183 178.298 176.117 -0.003 0.000 1.111 208 I CA 1.153 62.449 61.300 -0.006 0.000 1.382 208 I CB -0.217 37.781 38.000 -0.004 0.000 1.060 208 I HN 0.071 nan 8.210 nan 0.000 0.418 209 D N 1.202 121.597 120.400 -0.008 0.000 2.097 209 D HA -0.162 4.478 4.640 -0.000 0.000 0.195 209 D C 2.168 178.467 176.300 -0.002 0.000 0.989 209 D CA 1.255 55.251 54.000 -0.006 0.000 0.827 209 D CB -0.196 40.599 40.800 -0.009 0.000 0.966 209 D HN 0.324 nan 8.370 nan 0.000 0.456 210 K N 0.399 120.798 120.400 -0.003 0.000 2.057 210 K HA -0.106 4.213 4.320 -0.000 0.000 0.207 210 K C 2.288 178.892 176.600 0.007 0.000 1.049 210 K CA 0.431 56.718 56.287 0.001 0.000 0.931 210 K CB -0.247 32.252 32.500 -0.001 0.000 0.714 210 K HN 0.107 nan 8.250 nan 0.000 0.440 211 L N 0.887 122.116 121.223 0.010 0.000 1.994 211 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 211 L C 2.140 179.024 176.870 0.023 0.000 1.071 211 L CA 1.253 56.105 54.840 0.021 0.000 0.745 211 L CB -0.204 41.871 42.059 0.026 0.000 0.892 211 L HN -0.064 nan 8.230 nan 0.000 0.431 212 V N -0.706 119.218 119.914 0.016 0.000 2.343 212 V HA -0.288 3.831 4.120 -0.000 0.000 0.247 212 V C 2.644 178.746 176.094 0.013 0.000 1.051 212 V CA 1.995 64.304 62.300 0.015 0.000 1.036 212 V CB -0.501 31.326 31.823 0.008 0.000 0.654 212 V HN 0.471 nan 8.190 nan 0.000 0.451 213 S N -0.601 115.104 115.700 0.009 0.000 2.370 213 S HA -0.242 4.228 4.470 -0.000 0.000 0.226 213 S C 2.160 176.768 174.600 0.012 0.000 1.033 213 S CA 1.843 60.048 58.200 0.008 0.000 1.011 213 S CB -0.338 62.865 63.200 0.005 0.000 0.852 213 S HN 0.464 nan 8.310 nan 0.000 0.457 214 R N 1.314 121.823 120.500 0.016 0.000 2.090 214 R HA 0.076 4.416 4.340 -0.000 0.000 0.228 214 R C 1.962 178.278 176.300 0.026 0.000 1.110 214 R CA 1.180 57.292 56.100 0.019 0.000 0.973 214 R CB -1.064 29.247 30.300 0.019 0.000 0.869 214 R HN 0.270 nan 8.270 nan 0.000 0.440 215 V N 0.832 120.765 119.914 0.031 0.000 2.343 215 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 215 V C 2.305 178.417 176.094 0.030 0.000 1.051 215 V CA 1.786 64.110 62.300 0.040 0.000 1.036 215 V CB -0.433 31.419 31.823 0.048 0.000 0.654 215 V HN 0.281 nan 8.190 nan 0.000 0.451 216 L N -0.743 120.492 121.223 0.020 0.000 2.093 216 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 216 L C 2.471 179.348 176.870 0.012 0.000 1.085 216 L CA 1.036 55.882 54.840 0.010 0.000 0.755 216 L CB -0.593 41.468 42.059 0.002 0.000 0.904 216 L HN 0.201 nan 8.230 nan 0.000 0.435 217 V N 0.257 120.182 119.914 0.018 0.000 2.261 217 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 217 V C 2.415 178.528 176.094 0.032 0.000 1.047 217 V CA 1.685 63.999 62.300 0.024 0.000 1.015 217 V CB -0.351 31.485 31.823 0.022 0.000 0.642 217 V HN 0.345 nan 8.190 nan 0.000 0.446 218 L N -0.082 121.159 121.223 0.030 0.000 2.127 218 L HA -0.190 4.150 4.340 -0.000 0.000 0.211 218 L C 2.711 179.602 176.870 0.036 0.000 1.089 218 L CA 1.469 56.329 54.840 0.034 0.000 0.757 218 L CB -0.866 41.213 42.059 0.034 0.000 0.899 218 L HN 0.395 nan 8.230 nan 0.000 0.434 219 A N -0.204 122.634 122.820 0.029 0.000 1.858 219 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 219 A C 1.440 179.033 177.584 0.016 0.000 1.190 219 A CA 1.003 53.053 52.037 0.022 0.000 0.617 219 A CB -0.374 18.629 19.000 0.006 0.000 0.827 219 A HN 0.462 nan 8.150 nan 0.000 0.443 220 E N -1.289 118.916 120.200 0.008 0.000 2.351 220 E HA 0.405 4.755 4.350 -0.000 0.000 0.255 220 E C 0.165 176.821 176.600 0.093 0.000 1.188 220 E CA -0.284 56.128 56.400 0.019 0.000 0.940 220 E CB 0.305 30.022 29.700 0.029 0.000 1.094 220 E HN 0.332 nan 8.360 nan 0.000 0.474 221 L N 0.160 121.516 121.223 0.222 0.000 5.044 221 L HA -0.264 4.076 4.340 -0.000 0.000 0.412 221 L C 0.925 177.879 176.870 0.141 0.000 0.971 221 L CA 1.413 56.387 54.840 0.223 0.000 1.411 221 L CB -1.391 40.737 42.059 0.115 0.000 1.884 221 L HN 0.731 nan 8.230 nan 0.000 0.631 222 E N -1.131 119.122 120.200 0.087 0.000 2.576 222 E HA 0.010 4.360 4.350 -0.000 0.000 0.214 222 E C 1.288 177.889 176.600 0.002 0.000 0.859 222 E CA 0.482 56.908 56.400 0.044 0.000 1.399 222 E CB 0.008 29.729 29.700 0.035 0.000 1.374 222 E HN 0.455 nan 8.360 nan 0.000 0.718 223 H N 0.559 119.504 119.070 -0.208 0.000 2.572 223 H HA 0.204 4.760 4.556 0.000 0.000 0.278 223 H C -0.420 174.573 175.328 -0.558 0.000 1.050 223 H CA 0.670 56.506 56.048 -0.354 0.000 1.168 223 H CB -0.178 29.328 29.762 -0.425 0.000 1.316 223 H HN 0.104 nan 8.280 nan 0.000 0.610 224 H N 0.000 119.078 119.070 0.013 0.000 2.539 224 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 224 H CA 0.000 56.038 56.048 -0.017 0.000 1.023 224 H CB 0.000 29.771 29.762 0.016 0.000 1.292 224 H HN 0.000 nan 8.280 nan 0.000 0.496