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 2i62_1_C DATA FIRST_RESID 5 DATA SEQUENCE GFTSKDTYLS HFNPRDYLEK YYSFGSRHCA ENEILRHLLK NLFKIFCLGA DATA SEQUENCE VKGELLIDIG SGPTIYQLLS ACESFTEIIV SDYTDQNLWE LQKWLKKEPG DATA SEQUENCE AFDWSPVVTY VCDLEGNRMK GPEKEEKLRR AIKQVLKCDV TQSQPLGGVS DATA SEQUENCE LPPADCLLST LCLDAACPDL PAYRTALRNL GSLLKPGGFL VMVDALKSSY DATA SEQUENCE YMIGEQKFSS LPLGWETVRD AVEEAGYTIE QFEVISQNYS STTSNNEGLF DATA SEQUENCE SLVGRKPG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 5 G C 0.000 174.958 174.900 0.097 0.000 0.946 5 G CA 0.000 45.136 45.100 0.060 0.000 0.502 6 F N 4.428 124.392 119.950 0.023 0.000 2.578 6 F HA 0.525 5.052 4.527 -0.000 0.000 0.376 6 F C 0.526 176.354 175.800 0.047 0.000 1.085 6 F CA 0.055 58.085 58.000 0.050 0.000 1.260 6 F CB 0.729 39.764 39.000 0.058 0.000 1.095 6 F HN 0.051 nan 8.300 nan 0.000 0.573 7 T N 6.062 120.210 114.554 -0.676 0.000 2.834 7 T HA 0.218 4.569 4.350 0.000 0.000 0.298 7 T C 0.174 174.320 174.700 -0.923 0.000 0.966 7 T CA -0.083 61.657 62.100 -0.600 0.000 1.141 7 T CB 0.041 68.734 68.868 -0.290 0.000 0.905 7 T HN 0.735 nan 8.240 nan 0.000 0.535 8 S N 3.187 118.643 115.700 -0.408 0.000 2.617 8 S HA 0.311 4.782 4.470 0.000 0.000 0.269 8 S C 1.300 175.916 174.600 0.026 0.000 1.292 8 S CA -0.961 57.138 58.200 -0.169 0.000 1.010 8 S CB 1.133 64.335 63.200 0.003 0.000 0.944 8 S HN 0.656 nan 8.310 nan 0.000 0.536 9 K N 0.714 121.144 120.400 0.050 0.000 2.059 9 K HA -0.185 4.135 4.320 0.000 0.000 0.212 9 K C 1.363 178.130 176.600 0.278 0.000 1.050 9 K CA 2.149 58.453 56.287 0.029 0.000 0.927 9 K CB -0.465 31.887 32.500 -0.248 0.000 0.714 9 K HN 0.619 nan 8.250 nan 0.000 0.447 10 D N -0.092 120.440 120.400 0.220 0.000 2.182 10 D HA -0.122 4.519 4.640 0.000 0.000 0.201 10 D C 1.718 178.163 176.300 0.241 0.000 0.986 10 D CA 1.301 55.437 54.000 0.226 0.000 0.847 10 D CB -0.300 40.591 40.800 0.153 0.000 0.942 10 D HN 0.196 nan 8.370 nan 0.000 0.467 11 T N -0.502 114.180 114.554 0.213 0.000 2.904 11 T HA -0.119 4.231 4.350 0.000 0.000 0.267 11 T C 1.585 176.471 174.700 0.310 0.000 1.059 11 T CA 0.603 62.841 62.100 0.229 0.000 1.137 11 T CB -0.330 68.525 68.868 -0.023 0.000 0.879 11 T HN 0.227 nan 8.240 nan 0.000 0.467 12 Y N 1.424 121.921 120.300 0.328 0.000 2.181 12 Y HA -0.019 4.531 4.550 0.000 0.000 0.288 12 Y C 2.219 178.294 175.900 0.291 0.000 1.146 12 Y CA 0.879 59.188 58.100 0.349 0.000 1.164 12 Y CB -0.514 38.051 38.460 0.175 0.000 0.982 12 Y HN 0.129 nan 8.280 nan 0.000 0.515 13 L N -0.764 120.690 121.223 0.385 0.000 2.042 13 L HA -0.247 4.093 4.340 0.000 0.000 0.210 13 L C 2.361 179.313 176.870 0.136 0.000 1.076 13 L CA 1.871 56.845 54.840 0.224 0.000 0.749 13 L CB -0.731 41.435 42.059 0.178 0.000 0.893 13 L HN 0.270 nan 8.230 nan 0.000 0.432 14 S N -2.471 113.284 115.700 0.092 0.000 2.470 14 S HA -0.046 4.424 4.470 0.000 0.000 0.222 14 S C 1.392 175.812 174.600 -0.299 0.000 1.024 14 S CA 0.212 58.324 58.200 -0.147 0.000 0.931 14 S CB -0.197 62.828 63.200 -0.291 0.000 0.791 14 S HN 0.496 nan 8.310 nan 0.000 0.513 15 H N -1.001 118.163 119.070 0.157 0.000 3.046 15 H HA 0.427 4.983 4.556 0.000 0.000 0.262 15 H C -0.521 174.994 175.328 0.310 0.000 1.044 15 H CA -0.603 55.537 56.048 0.153 0.000 1.209 15 H CB 0.303 30.075 29.762 0.016 0.000 1.507 15 H HN 0.389 nan 8.280 nan 0.000 0.507 16 F N 2.983 123.113 119.950 0.300 0.000 2.439 16 F HA 0.158 4.685 4.527 -0.000 0.000 0.356 16 F C 0.296 176.168 175.800 0.120 0.000 1.161 16 F CA -0.586 57.513 58.000 0.164 0.000 1.151 16 F CB 0.197 39.215 39.000 0.030 0.000 1.222 16 F HN 0.055 nan 8.300 nan 0.000 0.558 17 N N 8.282 126.930 118.700 -0.085 0.000 2.415 17 N HA 0.183 4.923 4.740 0.000 0.000 0.246 17 N C -2.008 173.488 175.510 -0.023 0.000 1.078 17 N CA -1.869 51.185 53.050 0.007 0.000 0.942 17 N CB 1.539 40.036 38.487 0.017 0.000 1.140 17 N HN 0.282 nan 8.380 nan 0.000 0.501 18 P HA -0.050 nan 4.420 nan 0.000 0.216 18 P C 1.224 178.635 177.300 0.185 0.000 1.153 18 P CA 0.844 64.112 63.100 0.280 0.000 0.848 18 P CB 0.444 32.307 31.700 0.272 0.000 0.787 19 R N 0.111 120.690 120.500 0.132 0.000 2.075 19 R HA -0.101 4.239 4.340 0.000 0.000 0.232 19 R C 2.075 178.424 176.300 0.083 0.000 1.126 19 R CA 1.535 57.701 56.100 0.110 0.000 0.963 19 R CB -1.628 28.744 30.300 0.121 0.000 0.858 19 R HN 0.078 nan 8.270 nan 0.000 0.435 20 D N -1.149 119.294 120.400 0.072 0.000 2.117 20 D HA -0.205 4.435 4.640 0.000 0.000 0.197 20 D C 1.582 177.923 176.300 0.067 0.000 0.987 20 D CA 1.091 55.123 54.000 0.053 0.000 0.829 20 D CB -0.132 40.689 40.800 0.034 0.000 0.961 20 D HN 0.205 nan 8.370 nan 0.000 0.460 21 Y N 1.642 121.907 120.300 -0.060 0.000 2.097 21 Y HA -0.203 4.347 4.550 0.000 0.000 0.282 21 Y C 2.391 178.354 175.900 0.106 0.000 1.152 21 Y CA 1.447 59.564 58.100 0.029 0.000 1.136 21 Y CB -0.686 37.737 38.460 -0.062 0.000 0.975 21 Y HN -0.071 nan 8.280 nan 0.000 0.498 22 L N 0.073 121.260 121.223 -0.060 0.000 2.013 22 L HA -0.262 4.078 4.340 0.000 0.000 0.212 22 L C 2.669 179.365 176.870 -0.289 0.000 1.073 22 L CA 1.977 56.558 54.840 -0.431 0.000 0.753 22 L CB -0.802 40.630 42.059 -1.045 0.000 0.890 22 L HN 0.284 nan 8.230 nan 0.000 0.432 23 E N 0.509 120.667 120.200 -0.069 0.000 2.085 23 E HA -0.234 4.116 4.350 0.000 0.000 0.194 23 E C 2.135 178.662 176.600 -0.123 0.000 0.994 23 E CA 1.392 57.824 56.400 0.054 0.000 0.801 23 E CB 0.154 29.905 29.700 0.084 0.000 0.743 23 E HN 0.313 nan 8.360 nan 0.000 0.453 24 K N -0.454 119.764 120.400 -0.303 0.000 2.062 24 K HA -0.103 4.217 4.320 0.000 0.000 0.205 24 K C 2.131 178.177 176.600 -0.924 0.000 1.051 24 K CA 1.145 56.969 56.287 -0.772 0.000 0.941 24 K CB -0.433 31.673 32.500 -0.656 0.000 0.719 24 K HN 0.308 nan 8.250 nan 0.000 0.440 25 Y N -1.894 117.997 120.300 -0.681 0.000 2.524 25 Y HA 0.039 4.589 4.550 -0.000 0.000 0.270 25 Y C 0.871 176.165 175.900 -1.011 0.000 1.094 25 Y CA 0.334 57.873 58.100 -0.937 0.000 1.276 25 Y CB 0.387 37.991 38.460 -1.427 0.000 1.130 25 Y HN -0.015 nan 8.280 nan 0.000 0.536 26 Y N -1.717 118.474 120.300 -0.181 0.000 2.675 26 Y HA 0.152 4.702 4.550 0.000 0.000 0.248 26 Y C 1.887 177.805 175.900 0.030 0.000 1.161 26 Y CA -0.381 57.614 58.100 -0.174 0.000 1.203 26 Y CB 0.020 38.257 38.460 -0.372 0.000 1.262 26 Y HN 0.005 nan 8.280 nan 0.000 0.544 27 S N -0.864 114.973 115.700 0.228 0.000 2.461 27 S HA -0.115 4.355 4.470 0.000 0.000 0.228 27 S C 0.809 175.567 174.600 0.262 0.000 1.005 27 S CA 0.106 58.477 58.200 0.285 0.000 0.942 27 S CB -0.486 62.843 63.200 0.215 0.000 0.776 27 S HN 0.326 nan 8.310 nan 0.000 0.514 28 F N 1.930 121.901 119.950 0.035 0.000 3.067 28 F HA -0.163 4.364 4.527 -0.001 0.000 0.279 28 F C 0.850 176.647 175.800 -0.005 0.000 0.945 28 F CA -0.034 57.969 58.000 0.004 0.000 0.948 28 F CB -1.242 37.775 39.000 0.028 0.000 0.898 28 F HN 0.331 nan 8.300 nan 0.000 0.746 29 G N -0.613 108.189 108.800 0.003 0.000 3.110 29 G HA2 0.427 4.387 3.960 0.000 0.000 0.207 29 G HA3 0.427 4.387 3.960 0.000 0.000 0.207 29 G C 0.776 175.612 174.900 -0.106 0.000 1.841 29 G CA 0.438 45.498 45.100 -0.067 0.000 0.751 29 G HN 0.282 nan 8.290 nan 0.000 0.771 30 S N -0.091 115.560 115.700 -0.081 0.000 2.687 30 S HA 0.230 4.700 4.470 0.000 0.000 0.247 30 S C 0.852 175.384 174.600 -0.114 0.000 1.050 30 S CA -0.496 57.647 58.200 -0.095 0.000 1.063 30 S CB 0.484 63.634 63.200 -0.083 0.000 1.039 30 S HN 0.590 nan 8.310 nan 0.000 0.580 31 R N 0.785 121.195 120.500 -0.151 0.000 2.719 31 R HA 0.476 4.816 4.340 0.000 0.000 0.233 31 R C -0.814 175.346 176.300 -0.232 0.000 1.257 31 R CA -0.389 55.537 56.100 -0.290 0.000 1.109 31 R CB -0.578 29.401 30.300 -0.534 0.000 1.447 31 R HN 0.267 nan 8.270 nan 0.000 0.537 32 H N -1.637 117.395 119.070 -0.063 0.000 2.496 32 H HA -0.147 4.409 4.556 -0.000 0.000 0.323 32 H C 0.633 175.927 175.328 -0.056 0.000 1.054 32 H CA 0.225 56.227 56.048 -0.076 0.000 1.095 32 H CB -1.985 27.705 29.762 -0.121 0.000 1.595 32 H HN 0.601 nan 8.280 nan 0.000 0.388 33 C N -0.050 119.260 119.300 0.017 0.000 2.425 33 C HA -0.155 4.305 4.460 0.000 0.000 0.277 33 C C 2.971 177.972 174.990 0.019 0.000 1.280 33 C CA 1.048 60.068 59.018 0.003 0.000 1.744 33 C CB -1.072 26.658 27.740 -0.018 0.000 1.989 33 C HN 0.951 nan 8.230 nan 0.000 0.491 34 A N 0.879 123.714 122.820 0.025 0.000 1.902 34 A HA -0.164 4.156 4.320 0.000 0.000 0.217 34 A C 1.929 179.521 177.584 0.013 0.000 1.181 34 A CA 1.850 53.894 52.037 0.012 0.000 0.623 34 A CB -0.470 18.546 19.000 0.026 0.000 0.818 34 A HN 0.535 nan 8.150 nan 0.000 0.443 35 E N 0.722 120.953 120.200 0.052 0.000 2.110 35 E HA -0.141 4.209 4.350 0.000 0.000 0.193 35 E C 1.830 178.441 176.600 0.018 0.000 0.988 35 E CA 1.366 57.793 56.400 0.046 0.000 0.804 35 E CB -0.299 29.348 29.700 -0.089 0.000 0.745 35 E HN 0.604 nan 8.360 nan 0.000 0.458 36 N N 0.553 119.291 118.700 0.063 0.000 2.142 36 N HA -0.123 4.617 4.740 0.000 0.000 0.186 36 N C 1.534 177.124 175.510 0.134 0.000 1.023 36 N CA 0.859 54.001 53.050 0.152 0.000 0.852 36 N CB -0.162 38.380 38.487 0.092 0.000 0.998 36 N HN 0.125 nan 8.380 nan 0.000 0.424 37 E N 0.929 121.172 120.200 0.072 0.000 2.077 37 E HA -0.079 4.271 4.350 0.000 0.000 0.193 37 E C 2.208 178.879 176.600 0.118 0.000 0.989 37 E CA 0.462 56.922 56.400 0.100 0.000 0.800 37 E CB -0.312 29.424 29.700 0.061 0.000 0.746 37 E HN 0.421 nan 8.360 nan 0.000 0.452 38 I N 0.562 121.123 120.570 -0.016 0.000 2.179 38 I HA -0.273 3.898 4.170 0.000 0.000 0.242 38 I C 2.444 178.549 176.117 -0.019 0.000 1.088 38 I CA 0.561 61.807 61.300 -0.090 0.000 1.357 38 I CB -0.195 37.616 38.000 -0.315 0.000 1.051 38 I HN 0.099 nan 8.210 nan 0.000 0.409 39 L N 1.007 122.202 121.223 -0.047 0.000 2.017 39 L HA -0.203 4.137 4.340 0.000 0.000 0.208 39 L C 2.585 179.386 176.870 -0.115 0.000 1.073 39 L CA 1.814 56.580 54.840 -0.125 0.000 0.745 39 L CB -0.683 41.252 42.059 -0.207 0.000 0.894 39 L HN 0.083 nan 8.230 nan 0.000 0.432 40 R N -1.482 118.985 120.500 -0.054 0.000 2.091 40 R HA -0.184 4.156 4.340 0.000 0.000 0.238 40 R C 2.339 178.653 176.300 0.023 0.000 1.136 40 R CA 1.649 57.690 56.100 -0.098 0.000 0.959 40 R CB -0.617 29.659 30.300 -0.040 0.000 0.856 40 R HN 0.572 nan 8.270 nan 0.000 0.437 41 H N 0.427 119.516 119.070 0.032 0.000 2.357 41 H HA -0.067 4.490 4.556 0.001 0.000 0.301 41 H C 2.291 177.653 175.328 0.057 0.000 1.082 41 H CA 1.405 57.482 56.048 0.048 0.000 1.342 41 H CB -0.015 29.747 29.762 0.002 0.000 1.389 41 H HN 0.165 nan 8.280 nan 0.000 0.511 42 L N 0.458 121.770 121.223 0.147 0.000 2.012 42 L HA -0.221 4.119 4.340 0.000 0.000 0.210 42 L C 2.676 179.657 176.870 0.184 0.000 1.073 42 L CA 0.961 55.886 54.840 0.141 0.000 0.748 42 L CB -0.449 41.692 42.059 0.138 0.000 0.891 42 L HN 0.190 nan 8.230 nan 0.000 0.431 43 L N -0.619 120.708 121.223 0.175 0.000 2.056 43 L HA -0.208 4.132 4.340 0.000 0.000 0.207 43 L C 2.672 179.700 176.870 0.263 0.000 1.078 43 L CA 1.292 56.270 54.840 0.229 0.000 0.749 43 L CB -0.523 41.673 42.059 0.228 0.000 0.901 43 L HN 0.216 nan 8.230 nan 0.000 0.433 44 K N 0.132 120.675 120.400 0.237 0.000 2.044 44 K HA -0.199 4.122 4.320 0.000 0.000 0.210 44 K C 1.907 178.654 176.600 0.246 0.000 1.049 44 K CA 1.854 58.285 56.287 0.241 0.000 0.927 44 K CB -0.267 32.305 32.500 0.120 0.000 0.713 44 K HN 0.256 nan 8.250 nan 0.000 0.443 45 N N 0.832 119.629 118.700 0.160 0.000 2.188 45 N HA -0.078 4.662 4.740 0.000 0.000 0.184 45 N C 1.773 177.321 175.510 0.062 0.000 1.018 45 N CA 0.874 53.975 53.050 0.085 0.000 0.858 45 N CB -0.170 38.348 38.487 0.050 0.000 0.989 45 N HN 0.095 nan 8.380 nan 0.000 0.426 46 L N -0.572 120.736 121.223 0.141 0.000 2.093 46 L HA -0.086 4.254 4.340 0.000 0.000 0.208 46 L C 2.056 179.084 176.870 0.263 0.000 1.085 46 L CA 0.696 55.654 54.840 0.197 0.000 0.755 46 L CB -0.426 41.792 42.059 0.265 0.000 0.904 46 L HN 0.092 nan 8.230 nan 0.000 0.435 47 F N 1.214 121.238 119.950 0.123 0.000 2.069 47 F HA -0.246 4.280 4.527 -0.001 0.000 0.298 47 F C 2.482 178.316 175.800 0.057 0.000 1.113 47 F CA 1.645 59.704 58.000 0.098 0.000 1.214 47 F CB -0.309 38.729 39.000 0.064 0.000 0.978 47 F HN -0.141 nan 8.300 nan 0.000 0.474 48 K N 0.697 120.872 120.400 -0.374 0.000 2.026 48 K HA -0.160 4.160 4.320 0.000 0.000 0.208 48 K C 2.320 178.719 176.600 -0.334 0.000 1.048 48 K CA 1.974 57.983 56.287 -0.465 0.000 0.929 48 K CB -0.854 31.518 32.500 -0.214 0.000 0.713 48 K HN 0.404 nan 8.250 nan 0.000 0.439 49 I N -0.058 120.353 120.570 -0.266 0.000 2.127 49 I HA -0.279 3.891 4.170 0.000 0.000 0.241 49 I C 1.946 177.787 176.117 -0.461 0.000 1.075 49 I CA 1.549 62.604 61.300 -0.410 0.000 1.334 49 I CB -0.171 37.492 38.000 -0.563 0.000 1.040 49 I HN -0.007 nan 8.210 nan 0.000 0.405 50 F N -1.094 118.785 119.950 -0.119 0.000 2.698 50 F HA 0.024 4.551 4.527 -0.000 0.000 0.295 50 F C 2.099 177.837 175.800 -0.102 0.000 1.124 50 F CA 0.332 58.291 58.000 -0.069 0.000 1.426 50 F CB -0.229 38.782 39.000 0.019 0.000 1.120 50 F HN 0.114 nan 8.300 nan 0.000 0.583 51 C N -1.298 117.975 119.300 -0.044 0.000 2.935 51 C HA 0.281 4.741 4.460 0.000 0.000 0.308 51 C C 1.857 176.730 174.990 -0.195 0.000 1.263 51 C CA -0.070 58.892 59.018 -0.094 0.000 1.738 51 C CB -0.365 27.363 27.740 -0.021 0.000 2.237 51 C HN 0.226 nan 8.230 nan 0.000 0.600 52 L N 0.792 121.832 121.223 -0.304 0.000 2.728 52 L HA 0.401 4.741 4.340 0.000 0.000 0.238 52 L C 1.156 177.924 176.870 -0.169 0.000 1.143 52 L CA 0.535 55.224 54.840 -0.252 0.000 0.937 52 L CB -0.416 41.439 42.059 -0.339 0.000 1.225 52 L HN 0.404 nan 8.230 nan 0.000 0.507 53 G N -1.937 106.764 108.800 -0.165 0.000 3.257 53 G HA2 0.569 4.529 3.960 0.000 0.000 0.205 53 G HA3 0.569 4.529 3.960 0.000 0.000 0.205 53 G C -0.445 174.380 174.900 -0.124 0.000 1.234 53 G CA 0.152 45.166 45.100 -0.143 0.000 0.918 53 G HN -0.042 nan 8.290 nan 0.000 0.602 54 A N -0.324 122.416 122.820 -0.133 0.000 2.630 54 A HA 0.551 4.871 4.320 0.000 0.000 0.290 54 A C -0.047 177.386 177.584 -0.252 0.000 1.267 54 A CA -0.142 51.836 52.037 -0.099 0.000 0.950 54 A CB 0.006 19.020 19.000 0.024 0.000 1.144 54 A HN 0.498 nan 8.150 nan 0.000 0.527 55 V N 2.944 122.582 119.914 -0.460 0.000 2.326 55 V HA 0.273 4.393 4.120 0.000 0.000 0.249 55 V C 0.258 176.241 176.094 -0.185 0.000 1.114 55 V CA 0.241 62.100 62.300 -0.736 0.000 1.028 55 V CB -0.742 30.645 31.823 -0.726 0.000 1.170 55 V HN 0.709 nan 8.190 nan 0.000 0.494 56 K N 3.150 123.437 120.400 -0.187 0.000 2.507 56 K HA 0.947 5.267 4.320 0.000 0.000 0.284 56 K C -0.197 176.133 176.600 -0.450 0.000 1.038 56 K CA -0.544 55.379 56.287 -0.607 0.000 0.903 56 K CB 2.557 34.832 32.500 -0.375 0.000 1.531 56 K HN 0.692 nan 8.250 nan 0.000 0.430 57 G N -0.110 108.282 108.800 -0.679 0.000 2.350 57 G HA2 0.005 3.965 3.960 0.000 0.000 0.282 57 G HA3 0.005 3.965 3.960 0.000 0.000 0.282 57 G C -0.559 174.293 174.900 -0.081 0.000 1.314 57 G CA -0.453 44.560 45.100 -0.145 0.000 0.915 57 G HN 0.458 nan 8.290 nan 0.000 0.499 58 E N -1.156 119.131 120.200 0.145 0.000 2.079 58 E HA 0.124 4.474 4.350 0.000 0.000 0.191 58 E C 0.456 177.212 176.600 0.261 0.000 0.961 58 E CA 0.566 57.050 56.400 0.139 0.000 0.823 58 E CB 0.378 30.130 29.700 0.087 0.000 0.789 58 E HN 0.278 nan 8.360 nan 0.000 0.459 59 L N 1.422 122.817 121.223 0.287 0.000 2.325 59 L HA 0.422 4.762 4.340 0.000 0.000 0.281 59 L C -1.105 175.826 176.870 0.103 0.000 1.004 59 L CA -0.550 54.395 54.840 0.175 0.000 0.823 59 L CB 1.537 43.650 42.059 0.090 0.000 1.236 59 L HN -0.063 nan 8.230 nan 0.000 0.415 60 L N 6.067 127.247 121.223 -0.071 0.000 2.333 60 L HA 0.658 4.998 4.340 0.000 0.000 0.280 60 L C -1.214 175.543 176.870 -0.188 0.000 1.004 60 L CA -0.360 54.279 54.840 -0.334 0.000 0.820 60 L CB 1.341 42.966 42.059 -0.723 0.000 1.247 60 L HN 0.615 nan 8.230 nan 0.000 0.416 61 I N 4.021 124.497 120.570 -0.157 0.000 2.362 61 I HA 0.286 4.457 4.170 0.000 0.000 0.289 61 I C -0.936 175.101 176.117 -0.133 0.000 0.994 61 I CA -0.526 60.704 61.300 -0.116 0.000 1.158 61 I CB 1.671 39.629 38.000 -0.071 0.000 1.315 61 I HN 0.545 nan 8.210 nan 0.000 0.451 62 D N 7.630 127.944 120.400 -0.144 0.000 2.274 62 D HA 0.366 5.006 4.640 0.000 0.000 0.239 62 D C -0.609 175.615 176.300 -0.127 0.000 1.104 62 D CA -0.256 53.653 54.000 -0.153 0.000 0.840 62 D CB 0.990 41.673 40.800 -0.196 0.000 1.100 62 D HN 0.160 nan 8.370 nan 0.000 0.477 63 I N 2.907 123.408 120.570 -0.115 0.000 2.359 63 I HA 0.362 4.532 4.170 0.000 0.000 0.294 63 I C 1.322 177.366 176.117 -0.122 0.000 0.987 63 I CA -0.550 60.688 61.300 -0.103 0.000 1.225 63 I CB 0.897 38.846 38.000 -0.084 0.000 1.366 63 I HN 0.762 nan 8.210 nan 0.000 0.466 64 G N 4.558 113.279 108.800 -0.131 0.000 2.298 64 G HA2 -0.277 3.683 3.960 0.000 0.000 0.287 64 G HA3 -0.277 3.683 3.960 0.000 0.000 0.287 64 G C 0.943 175.734 174.900 -0.181 0.000 1.075 64 G CA 0.601 45.599 45.100 -0.170 0.000 0.960 64 G HN 0.837 nan 8.290 nan 0.000 0.502 65 S N -0.583 115.014 115.700 -0.172 0.000 2.474 65 S HA 0.316 4.786 4.470 0.000 0.000 0.235 65 S C 2.439 176.940 174.600 -0.165 0.000 0.997 65 S CA 1.247 59.337 58.200 -0.184 0.000 0.949 65 S CB -0.205 62.889 63.200 -0.177 0.000 0.766 65 S HN 2.542 nan 8.310 nan 0.000 0.517 66 G N 2.661 111.345 108.800 -0.192 0.000 2.581 66 G HA2 -0.276 3.684 3.960 0.000 0.000 0.291 66 G HA3 -0.276 3.684 3.960 0.000 0.000 0.291 66 G C -1.799 173.061 174.900 -0.067 0.000 1.277 66 G CA 0.183 45.165 45.100 -0.196 0.000 0.959 66 G HN 0.478 nan 8.290 nan 0.000 0.554 67 P HA 0.191 nan 4.420 nan 0.000 0.261 67 P C 0.607 177.978 177.300 0.119 0.000 1.352 67 P CA 1.297 64.470 63.100 0.122 0.000 0.891 67 P CB -0.070 31.763 31.700 0.222 0.000 1.383 68 T N -1.576 112.986 114.554 0.012 0.000 2.925 68 T HA 0.533 4.883 4.350 0.000 0.000 0.285 68 T C 0.765 175.137 174.700 -0.546 0.000 1.021 68 T CA -0.690 61.339 62.100 -0.118 0.000 1.042 68 T CB 1.207 69.993 68.868 -0.137 0.000 1.037 68 T HN -0.084 nan 8.240 nan 0.000 0.481 69 I N -1.034 118.838 120.570 -1.163 0.000 4.240 69 I HA 0.270 4.440 4.170 0.000 0.000 0.331 69 I C 1.437 176.895 176.117 -1.098 0.000 1.381 69 I CA -0.619 59.985 61.300 -1.160 0.000 1.136 69 I CB -0.919 36.249 38.000 -1.387 0.000 1.137 69 I HN 0.760 nan 8.210 nan 0.000 0.411 70 Y N 2.325 121.949 120.300 -1.126 0.000 2.274 70 Y HA -0.151 4.399 4.550 -0.000 0.000 0.290 70 Y C 2.248 177.926 175.900 -0.370 0.000 1.145 70 Y CA 1.581 59.297 58.100 -0.641 0.000 1.203 70 Y CB -1.075 37.166 38.460 -0.364 0.000 0.984 70 Y HN 0.402 nan 8.280 nan 0.000 0.533 71 Q N 1.435 120.350 119.800 -1.475 0.000 2.488 71 Q HA -0.041 4.299 4.340 0.000 0.000 0.211 71 Q C 1.207 176.890 176.000 -0.529 0.000 0.967 71 Q CA 1.321 56.536 55.803 -0.981 0.000 0.926 71 Q CB -0.408 27.729 28.738 -1.001 0.000 0.992 71 Q HN 0.741 nan 8.270 nan 0.000 0.506 72 L N -0.446 120.463 121.223 -0.522 0.000 2.701 72 L HA 0.178 4.518 4.340 0.000 0.000 0.238 72 L C 2.035 178.713 176.870 -0.319 0.000 1.106 72 L CA -0.158 54.426 54.840 -0.426 0.000 0.898 72 L CB -0.036 41.786 42.059 -0.396 0.000 1.188 72 L HN 0.020 nan 8.230 nan 0.000 0.508 73 L N -0.337 120.729 121.223 -0.262 0.000 2.017 73 L HA -0.180 4.161 4.340 0.000 0.000 0.208 73 L C 2.544 179.373 176.870 -0.069 0.000 1.073 73 L CA 1.416 56.174 54.840 -0.136 0.000 0.745 73 L CB -0.361 41.650 42.059 -0.081 0.000 0.894 73 L HN 0.194 nan 8.230 nan 0.000 0.432 74 S N -0.675 115.003 115.700 -0.038 0.000 2.406 74 S HA 0.018 4.488 4.470 0.000 0.000 0.224 74 S C 2.184 176.727 174.600 -0.094 0.000 1.030 74 S CA 0.731 58.961 58.200 0.050 0.000 0.958 74 S CB -0.102 63.242 63.200 0.242 0.000 0.811 74 S HN 0.440 nan 8.310 nan 0.000 0.489 75 A N 1.284 123.825 122.820 -0.466 0.000 1.948 75 A HA -0.234 4.086 4.320 0.000 0.000 0.220 75 A C 2.433 179.885 177.584 -0.219 0.000 1.177 75 A CA 1.862 53.408 52.037 -0.818 0.000 0.636 75 A CB -1.514 16.742 19.000 -1.240 0.000 0.815 75 A HN 0.820 nan 8.150 nan 0.000 0.449 76 C N -1.114 118.090 119.300 -0.160 0.000 2.491 76 C HA 0.108 4.568 4.460 0.000 0.000 0.277 76 C C 1.755 176.736 174.990 -0.015 0.000 1.455 76 C CA 0.698 59.684 59.018 -0.054 0.000 1.758 76 C CB -1.016 26.693 27.740 -0.052 0.000 1.745 76 C HN 0.540 nan 8.230 nan 0.000 0.558 77 E N 1.370 121.563 120.200 -0.012 0.000 2.358 77 E HA 0.003 4.353 4.350 0.000 0.000 0.195 77 E C 2.028 178.609 176.600 -0.031 0.000 1.010 77 E CA 0.929 57.329 56.400 0.000 0.000 0.856 77 E CB -0.056 29.664 29.700 0.033 0.000 0.795 77 E HN 0.770 nan 8.360 nan 0.000 0.504 78 S N -0.678 114.996 115.700 -0.043 0.000 2.520 78 S HA 0.224 4.694 4.470 0.000 0.000 0.219 78 S C 0.009 174.286 174.600 -0.539 0.000 1.028 78 S CA -0.275 57.794 58.200 -0.218 0.000 0.921 78 S CB 0.543 63.677 63.200 -0.110 0.000 0.844 78 S HN 0.022 nan 8.310 nan 0.000 0.495 79 F N 1.708 121.618 119.950 -0.066 0.000 2.507 79 F HA 0.293 4.821 4.527 0.001 0.000 0.328 79 F C 1.369 177.137 175.800 -0.052 0.000 1.136 79 F CA -0.823 57.145 58.000 -0.052 0.000 0.930 79 F CB 1.511 40.464 39.000 -0.079 0.000 1.166 79 F HN -0.023 nan 8.300 nan 0.000 0.436 80 T N -1.789 112.813 114.554 0.080 0.000 3.055 80 T HA 0.104 4.454 4.350 0.000 0.000 0.265 80 T C 0.275 175.009 174.700 0.057 0.000 1.111 80 T CA 0.563 62.690 62.100 0.046 0.000 1.118 80 T CB -0.178 68.699 68.868 0.015 0.000 0.909 80 T HN 0.531 nan 8.240 nan 0.000 0.501 81 E N 0.574 120.829 120.200 0.092 0.000 2.224 81 E HA 0.634 4.984 4.350 0.000 0.000 0.265 81 E C -1.227 175.398 176.600 0.042 0.000 0.878 81 E CA -0.611 55.823 56.400 0.057 0.000 0.759 81 E CB 2.287 32.018 29.700 0.051 0.000 1.164 81 E HN 0.355 nan 8.360 nan 0.000 0.414 82 I N 3.867 124.434 120.570 -0.005 0.000 2.498 82 I HA 0.423 4.593 4.170 0.000 0.000 0.290 82 I C -0.557 175.526 176.117 -0.056 0.000 1.032 82 I CA -0.775 60.491 61.300 -0.057 0.000 1.073 82 I CB 1.607 39.554 38.000 -0.089 0.000 1.251 82 I HN 0.383 nan 8.210 nan 0.000 0.426 83 I N 6.595 127.122 120.570 -0.073 0.000 2.378 83 I HA 0.382 4.552 4.170 0.000 0.000 0.291 83 I C -0.215 175.849 176.117 -0.088 0.000 0.992 83 I CA -0.934 60.327 61.300 -0.064 0.000 1.154 83 I CB 1.900 39.870 38.000 -0.050 0.000 1.315 83 I HN 0.286 nan 8.210 nan 0.000 0.448 84 V N 3.117 122.982 119.914 -0.081 0.000 2.630 84 V HA 0.920 5.040 4.120 0.000 0.000 0.305 84 V C -0.138 175.906 176.094 -0.084 0.000 1.046 84 V CA -0.326 61.913 62.300 -0.101 0.000 0.934 84 V CB 1.582 33.340 31.823 -0.108 0.000 1.003 84 V HN 0.839 nan 8.190 nan 0.000 0.451 85 S N 1.371 117.013 115.700 -0.096 0.000 2.537 85 S HA 0.784 5.254 4.470 0.000 0.000 0.270 85 S C -1.329 173.212 174.600 -0.098 0.000 1.142 85 S CA -0.508 57.643 58.200 -0.083 0.000 0.870 85 S CB 1.980 65.138 63.200 -0.069 0.000 1.112 85 S HN 1.183 nan 8.310 nan 0.000 0.466 86 D N -0.769 119.576 120.400 -0.092 0.000 2.623 86 D HA 0.376 5.016 4.640 0.000 0.000 0.241 86 D C -0.332 175.924 176.300 -0.074 0.000 1.241 86 D CA -0.524 53.410 54.000 -0.109 0.000 0.788 86 D CB 1.065 41.773 40.800 -0.152 0.000 1.413 86 D HN 0.490 nan 8.370 nan 0.000 0.429 87 Y N 0.983 121.163 120.300 -0.199 0.000 2.337 87 Y HA 0.213 4.763 4.550 -0.000 0.000 0.293 87 Y C 0.532 176.360 175.900 -0.119 0.000 1.123 87 Y CA 0.985 58.992 58.100 -0.155 0.000 1.201 87 Y CB 0.487 38.831 38.460 -0.194 0.000 1.011 87 Y HN 0.252 nan 8.280 nan 0.000 0.545 88 T N 1.638 116.118 114.554 -0.124 0.000 2.728 88 T HA 0.064 4.414 4.350 0.000 0.000 0.296 88 T C 0.256 174.892 174.700 -0.106 0.000 0.940 88 T CA -0.176 61.864 62.100 -0.100 0.000 1.013 88 T CB 0.940 69.746 68.868 -0.103 0.000 0.912 88 T HN 0.247 nan 8.240 nan 0.000 0.484 89 D N 2.037 122.374 120.400 -0.104 0.000 2.123 89 D HA -0.178 4.462 4.640 0.000 0.000 0.196 89 D C 2.366 178.658 176.300 -0.012 0.000 0.992 89 D CA 1.033 54.992 54.000 -0.068 0.000 0.833 89 D CB 0.168 40.927 40.800 -0.068 0.000 0.954 89 D HN 0.622 nan 8.370 nan 0.000 0.455 90 Q N 0.550 120.364 119.800 0.025 0.000 2.291 90 Q HA -0.111 4.229 4.340 0.000 0.000 0.205 90 Q C 1.199 177.249 176.000 0.083 0.000 0.970 90 Q CA 0.899 56.741 55.803 0.066 0.000 0.876 90 Q CB -0.259 28.539 28.738 0.101 0.000 0.935 90 Q HN 0.254 nan 8.270 nan 0.000 0.455 91 N N 1.374 120.106 118.700 0.053 0.000 2.142 91 N HA -0.014 4.726 4.740 0.000 0.000 0.186 91 N C 2.074 177.602 175.510 0.029 0.000 1.023 91 N CA 0.992 54.066 53.050 0.040 0.000 0.852 91 N CB -0.278 38.166 38.487 -0.071 0.000 0.998 91 N HN 0.261 nan 8.380 nan 0.000 0.424 92 L N -0.522 120.700 121.223 -0.002 0.000 2.046 92 L HA -0.147 4.193 4.340 0.000 0.000 0.208 92 L C 3.143 180.036 176.870 0.039 0.000 1.077 92 L CA 1.746 56.588 54.840 0.003 0.000 0.747 92 L CB -1.105 40.939 42.059 -0.024 0.000 0.896 92 L HN 0.363 nan 8.230 nan 0.000 0.432 93 W N 0.816 122.144 121.300 0.047 0.000 2.355 93 W HA -0.250 4.410 4.660 0.000 0.000 0.309 93 W C 2.510 179.092 176.519 0.105 0.000 1.206 93 W CA 1.633 59.018 57.345 0.067 0.000 1.284 93 W CB -0.796 28.701 29.460 0.061 0.000 1.145 93 W HN 0.206 nan 8.180 nan 0.000 0.502 94 E N -0.120 120.153 120.200 0.123 0.000 2.085 94 E HA -0.180 4.170 4.350 0.000 0.000 0.194 94 E C 2.103 178.830 176.600 0.211 0.000 0.994 94 E CA 1.781 58.283 56.400 0.170 0.000 0.801 94 E CB -0.740 29.064 29.700 0.173 0.000 0.743 94 E HN 0.317 nan 8.360 nan 0.000 0.453 95 L N 0.752 122.073 121.223 0.163 0.000 2.012 95 L HA -0.195 4.145 4.340 0.000 0.000 0.210 95 L C 2.255 179.258 176.870 0.223 0.000 1.073 95 L CA 1.854 56.796 54.840 0.169 0.000 0.748 95 L CB -0.735 41.367 42.059 0.072 0.000 0.891 95 L HN 0.237 nan 8.230 nan 0.000 0.431 96 Q N -0.694 119.198 119.800 0.155 0.000 2.167 96 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 96 Q C 2.200 178.288 176.000 0.148 0.000 0.970 96 Q CA 1.109 56.991 55.803 0.132 0.000 0.855 96 Q CB -0.072 28.713 28.738 0.080 0.000 0.911 96 Q HN 0.563 nan 8.270 nan 0.000 0.438 97 K N -0.488 120.019 120.400 0.178 0.000 2.063 97 K HA -0.199 4.121 4.320 0.000 0.000 0.208 97 K C 1.753 178.484 176.600 0.220 0.000 1.048 97 K CA 1.471 57.864 56.287 0.177 0.000 0.928 97 K CB -0.258 32.361 32.500 0.198 0.000 0.713 97 K HN 0.230 nan 8.250 nan 0.000 0.442 98 W N 1.371 122.756 121.300 0.142 0.000 2.409 98 W HA -0.140 4.520 4.660 -0.000 0.000 0.299 98 W C 1.803 178.384 176.519 0.103 0.000 1.203 98 W CA 0.646 58.093 57.345 0.170 0.000 1.298 98 W CB -0.303 29.321 29.460 0.275 0.000 1.127 98 W HN -0.039 nan 8.180 nan 0.000 0.528 99 L N 1.644 123.026 121.223 0.265 0.000 2.042 99 L HA -0.188 4.152 4.340 0.000 0.000 0.210 99 L C 1.910 178.700 176.870 -0.135 0.000 1.076 99 L CA 1.992 56.860 54.840 0.048 0.000 0.749 99 L CB -0.694 41.455 42.059 0.149 0.000 0.893 99 L HN -0.187 nan 8.230 nan 0.000 0.432 100 K N 0.127 120.492 120.400 -0.059 0.000 2.417 100 K HA 0.082 4.402 4.320 0.000 0.000 0.196 100 K C 0.101 176.645 176.600 -0.093 0.000 1.023 100 K CA -0.044 56.203 56.287 -0.066 0.000 1.122 100 K CB 0.135 32.627 32.500 -0.012 0.000 0.850 100 K HN 0.330 nan 8.250 nan 0.000 0.521 101 K N 1.445 121.749 120.400 -0.160 0.000 3.077 101 K HA -0.201 4.119 4.320 0.000 0.000 0.264 101 K C -0.663 175.908 176.600 -0.048 0.000 1.008 101 K CA 0.684 56.883 56.287 -0.145 0.000 0.740 101 K CB -1.263 31.142 32.500 -0.158 0.000 1.273 101 K HN 0.363 nan 8.250 nan 0.000 0.477 102 E N 0.567 120.766 120.200 -0.001 0.000 2.366 102 E HA 0.139 4.489 4.350 0.000 0.000 0.266 102 E C -2.256 174.371 176.600 0.044 0.000 1.051 102 E CA -2.079 54.336 56.400 0.026 0.000 0.884 102 E CB 0.584 30.312 29.700 0.045 0.000 1.006 102 E HN -0.009 nan 8.360 nan 0.000 0.417 103 P HA -0.017 nan 4.420 nan 0.000 0.266 103 P C 0.403 177.742 177.300 0.065 0.000 1.195 103 P CA 0.801 63.927 63.100 0.042 0.000 0.768 103 P CB 0.463 32.182 31.700 0.031 0.000 0.838 104 G N 1.302 110.144 108.800 0.070 0.000 2.162 104 G HA2 -0.187 3.773 3.960 0.000 0.000 0.260 104 G HA3 -0.187 3.773 3.960 0.000 0.000 0.260 104 G C 0.484 175.471 174.900 0.144 0.000 0.976 104 G CA 0.007 45.162 45.100 0.091 0.000 0.655 104 G HN 0.857 nan 8.290 nan 0.000 0.533 105 A N -0.299 122.623 122.820 0.171 0.000 2.425 105 A HA 0.590 4.910 4.320 0.000 0.000 0.242 105 A C 0.314 178.091 177.584 0.322 0.000 1.077 105 A CA -0.063 52.148 52.037 0.290 0.000 0.781 105 A CB 0.256 19.454 19.000 0.330 0.000 1.020 105 A HN 1.266 nan 8.150 nan 0.000 0.494 106 F N 1.058 121.143 119.950 0.226 0.000 2.563 106 F HA 0.162 4.689 4.527 -0.000 0.000 0.363 106 F C 0.633 176.487 175.800 0.089 0.000 1.123 106 F CA 0.377 58.401 58.000 0.041 0.000 1.307 106 F CB 0.534 39.426 39.000 -0.179 0.000 1.115 106 F HN 0.610 nan 8.300 nan 0.000 0.592 107 D N 5.317 125.285 120.400 -0.718 0.000 2.441 107 D HA 0.045 4.685 4.640 0.000 0.000 0.221 107 D C -0.014 176.030 176.300 -0.428 0.000 1.156 107 D CA -0.154 53.633 54.000 -0.354 0.000 0.896 107 D CB -0.068 40.538 40.800 -0.323 0.000 1.028 107 D HN 0.526 nan 8.370 nan 0.000 0.509 108 W N 2.516 123.896 121.300 0.134 0.000 3.180 108 W HA 0.023 4.683 4.660 -0.000 0.000 0.254 108 W C 2.255 178.872 176.519 0.163 0.000 1.318 108 W CA -0.306 57.141 57.345 0.171 0.000 1.608 108 W CB 0.031 29.540 29.460 0.081 0.000 1.124 108 W HN 0.321 nan 8.180 nan 0.000 0.694 109 S N 1.428 117.309 115.700 0.301 0.000 2.378 109 S HA -0.244 4.226 4.470 0.000 0.000 0.229 109 S C -0.486 174.269 174.600 0.257 0.000 1.052 109 S CA 1.855 60.203 58.200 0.246 0.000 1.084 109 S CB -1.656 61.636 63.200 0.153 0.000 0.950 109 S HN 0.161 nan 8.310 nan 0.000 0.440 110 P HA 0.000 nan 4.420 nan 0.000 0.218 110 P C 1.471 179.087 177.300 0.527 0.000 1.149 110 P CA 0.690 64.015 63.100 0.375 0.000 0.817 110 P CB -0.117 31.820 31.700 0.395 0.000 0.785 111 V N -0.555 119.600 119.914 0.401 0.000 2.379 111 V HA -0.164 3.956 4.120 0.000 0.000 0.245 111 V C 2.492 178.735 176.094 0.250 0.000 1.044 111 V CA 1.540 63.953 62.300 0.190 0.000 1.036 111 V CB -1.128 30.856 31.823 0.269 0.000 0.664 111 V HN -0.045 nan 8.190 nan 0.000 0.453 112 V N -0.060 120.019 119.914 0.275 0.000 2.343 112 V HA -0.273 3.847 4.120 0.000 0.000 0.247 112 V C 2.580 178.789 176.094 0.192 0.000 1.051 112 V CA 2.647 65.075 62.300 0.213 0.000 1.036 112 V CB -1.073 30.892 31.823 0.238 0.000 0.654 112 V HN 0.591 nan 8.190 nan 0.000 0.451 113 T N -1.094 113.592 114.554 0.220 0.000 2.746 113 T HA -0.228 4.122 4.350 0.000 0.000 0.267 113 T C 1.754 176.563 174.700 0.182 0.000 1.039 113 T CA 1.990 64.196 62.100 0.177 0.000 1.142 113 T CB -0.372 68.603 68.868 0.179 0.000 0.866 113 T HN 0.556 nan 8.240 nan 0.000 0.444 114 Y N 1.649 122.043 120.300 0.156 0.000 2.145 114 Y HA -0.174 4.376 4.550 0.001 0.000 0.286 114 Y C 2.331 178.256 175.900 0.042 0.000 1.145 114 Y CA 0.952 59.139 58.100 0.146 0.000 1.148 114 Y CB -0.484 38.144 38.460 0.281 0.000 0.981 114 Y HN -0.031 nan 8.280 nan 0.000 0.507 115 V N -1.307 118.715 119.914 0.179 0.000 2.343 115 V HA -0.364 3.756 4.120 0.000 0.000 0.247 115 V C 2.559 178.613 176.094 -0.066 0.000 1.051 115 V CA 1.775 64.100 62.300 0.042 0.000 1.036 115 V CB -1.093 30.787 31.823 0.094 0.000 0.654 115 V HN 0.603 nan 8.190 nan 0.000 0.451 116 C N 0.128 119.419 119.300 -0.015 0.000 2.413 116 C HA -0.183 4.277 4.460 0.000 0.000 0.276 116 C C 2.539 177.463 174.990 -0.111 0.000 1.248 116 C CA 1.102 60.097 59.018 -0.038 0.000 1.742 116 C CB -1.067 26.677 27.740 0.008 0.000 2.017 116 C HN 0.601 nan 8.230 nan 0.000 0.481 117 D N 0.628 120.938 120.400 -0.150 0.000 2.097 117 D HA -0.060 4.580 4.640 0.000 0.000 0.197 117 D C 2.134 178.237 176.300 -0.327 0.000 0.984 117 D CA 0.901 54.776 54.000 -0.208 0.000 0.826 117 D CB -0.506 40.160 40.800 -0.222 0.000 0.973 117 D HN 0.422 nan 8.370 nan 0.000 0.460 118 L N 0.855 121.794 121.223 -0.473 0.000 2.013 118 L HA -0.213 4.127 4.340 0.000 0.000 0.212 118 L C 2.138 178.480 176.870 -0.879 0.000 1.073 118 L CA 1.406 55.823 54.840 -0.706 0.000 0.753 118 L CB -0.417 41.187 42.059 -0.758 0.000 0.890 118 L HN 0.068 nan 8.230 nan 0.000 0.432 119 E N -1.049 118.807 120.200 -0.573 0.000 2.418 119 E HA -0.057 4.293 4.350 0.000 0.000 0.197 119 E C 1.535 178.054 176.600 -0.134 0.000 1.026 119 E CA 0.597 56.813 56.400 -0.307 0.000 0.862 119 E CB 0.152 29.817 29.700 -0.059 0.000 0.799 119 E HN 0.651 nan 8.360 nan 0.000 0.518 120 G N 1.715 110.418 108.800 -0.161 0.000 2.624 120 G HA2 -0.264 3.696 3.960 0.000 0.000 0.190 120 G HA3 -0.264 3.696 3.960 0.000 0.000 0.190 120 G C 0.197 175.058 174.900 -0.065 0.000 1.008 120 G CA -0.317 44.733 45.100 -0.083 0.000 0.731 120 G HN 0.257 nan 8.290 nan 0.000 0.478 121 N N 1.356 120.019 118.700 -0.063 0.000 2.524 121 N HA -0.189 4.551 4.740 0.000 0.000 0.329 121 N C 1.035 176.529 175.510 -0.027 0.000 1.153 121 N CA 2.118 55.146 53.050 -0.037 0.000 0.804 121 N CB -0.291 38.173 38.487 -0.037 0.000 1.031 121 N HN 1.014 nan 8.380 nan 0.000 0.574 122 R N 0.994 121.485 120.500 -0.015 0.000 4.031 122 R HA -0.325 4.015 4.340 0.000 0.000 0.308 122 R C -0.028 176.270 176.300 -0.003 0.000 0.242 122 R CA 1.360 57.455 56.100 -0.009 0.000 1.038 122 R CB -1.059 29.235 30.300 -0.010 0.000 1.023 122 R HN 0.705 nan 8.270 nan 0.000 0.549 123 M N 2.560 122.160 119.600 -0.001 0.000 2.245 123 M HA 0.128 4.608 4.480 0.000 0.000 0.344 123 M C -0.319 175.988 176.300 0.013 0.000 1.170 123 M CA 0.336 55.641 55.300 0.008 0.000 1.135 123 M CB 0.554 33.162 32.600 0.013 0.000 1.574 123 M HN 0.234 nan 8.290 nan 0.000 0.452 124 K N 3.231 123.643 120.400 0.020 0.000 2.139 124 K HA 0.354 4.674 4.320 0.000 0.000 0.243 124 K C 0.973 177.600 176.600 0.045 0.000 0.983 124 K CA -0.033 56.272 56.287 0.030 0.000 0.890 124 K CB 0.813 33.329 32.500 0.026 0.000 1.090 124 K HN 0.929 nan 8.250 nan 0.000 0.445 125 G N 1.786 110.623 108.800 0.062 0.000 2.476 125 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 125 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 125 G C -1.114 173.836 174.900 0.085 0.000 1.164 125 G CA 0.810 45.964 45.100 0.089 0.000 0.768 125 G HN 0.438 nan 8.290 nan 0.000 0.560 126 P HA -0.084 nan 4.420 nan 0.000 0.215 126 P C 1.639 178.960 177.300 0.035 0.000 1.157 126 P CA 1.572 64.698 63.100 0.043 0.000 0.874 126 P CB -0.023 31.693 31.700 0.027 0.000 0.790 127 E N -0.041 120.178 120.200 0.032 0.000 2.058 127 E HA -0.280 4.070 4.350 0.000 0.000 0.194 127 E C 2.039 178.660 176.600 0.035 0.000 0.997 127 E CA 1.430 57.845 56.400 0.026 0.000 0.801 127 E CB -0.219 29.493 29.700 0.021 0.000 0.746 127 E HN -0.087 nan 8.360 nan 0.000 0.450 128 K N 1.060 121.490 120.400 0.051 0.000 2.032 128 K HA -0.193 4.127 4.320 0.000 0.000 0.209 128 K C 1.884 178.539 176.600 0.092 0.000 1.048 128 K CA 2.046 58.372 56.287 0.063 0.000 0.927 128 K CB -0.125 32.418 32.500 0.072 0.000 0.712 128 K HN 0.188 nan 8.250 nan 0.000 0.441 129 E N -0.164 120.109 120.200 0.121 0.000 2.077 129 E HA -0.208 4.142 4.350 0.000 0.000 0.193 129 E C 1.950 178.584 176.600 0.056 0.000 0.989 129 E CA 1.281 57.778 56.400 0.162 0.000 0.800 129 E CB -0.106 29.683 29.700 0.148 0.000 0.746 129 E HN 0.287 nan 8.360 nan 0.000 0.452 130 E N 1.259 121.467 120.200 0.013 0.000 2.150 130 E HA -0.158 4.192 4.350 0.000 0.000 0.193 130 E C 1.783 178.385 176.600 0.003 0.000 0.985 130 E CA 1.095 57.484 56.400 -0.018 0.000 0.814 130 E CB -0.019 29.669 29.700 -0.020 0.000 0.752 130 E HN 0.074 nan 8.360 nan 0.000 0.466 131 K N -0.396 120.017 120.400 0.022 0.000 2.025 131 K HA -0.136 4.184 4.320 0.000 0.000 0.207 131 K C 2.090 178.707 176.600 0.029 0.000 1.049 131 K CA 1.189 57.488 56.287 0.020 0.000 0.933 131 K CB -0.257 32.255 32.500 0.020 0.000 0.714 131 K HN 0.144 nan 8.250 nan 0.000 0.438 132 L N 1.708 122.966 121.223 0.057 0.000 1.994 132 L HA -0.145 4.195 4.340 0.000 0.000 0.208 132 L C 2.176 179.104 176.870 0.098 0.000 1.071 132 L CA 1.654 56.540 54.840 0.076 0.000 0.745 132 L CB -0.488 41.651 42.059 0.132 0.000 0.892 132 L HN 0.122 nan 8.230 nan 0.000 0.431 133 R N -0.809 119.750 120.500 0.099 0.000 2.083 133 R HA -0.220 4.120 4.340 0.000 0.000 0.237 133 R C 2.475 178.782 176.300 0.012 0.000 1.137 133 R CA 1.899 58.019 56.100 0.033 0.000 0.951 133 R CB -0.477 29.745 30.300 -0.130 0.000 0.851 133 R HN 0.371 nan 8.270 nan 0.000 0.434 134 R N 0.563 121.063 120.500 0.001 0.000 2.081 134 R HA -0.120 4.220 4.340 0.000 0.000 0.235 134 R C 2.138 178.442 176.300 0.007 0.000 1.131 134 R CA 1.536 57.635 56.100 -0.001 0.000 0.960 134 R CB -0.238 30.059 30.300 -0.004 0.000 0.856 134 R HN 0.241 nan 8.270 nan 0.000 0.436 135 A N 0.878 123.705 122.820 0.012 0.000 2.019 135 A HA -0.028 4.292 4.320 0.000 0.000 0.219 135 A C 1.107 178.693 177.584 0.004 0.000 1.164 135 A CA 0.744 52.786 52.037 0.010 0.000 0.644 135 A CB -0.293 18.710 19.000 0.005 0.000 0.805 135 A HN 0.298 nan 8.150 nan 0.000 0.449 136 I N 0.708 121.284 120.570 0.009 0.000 2.347 136 I HA 0.066 4.236 4.170 0.000 0.000 0.294 136 I C 0.766 176.885 176.117 0.002 0.000 1.090 136 I CA -0.438 60.863 61.300 0.001 0.000 1.314 136 I CB 1.004 39.015 38.000 0.019 0.000 1.423 136 I HN 0.097 nan 8.210 nan 0.000 0.503 137 K N 5.022 125.419 120.400 -0.005 0.000 2.242 137 K HA 0.209 4.529 4.320 0.000 0.000 0.200 137 K C 0.272 176.869 176.600 -0.005 0.000 1.050 137 K CA 0.706 56.991 56.287 -0.003 0.000 0.981 137 K CB 0.313 32.813 32.500 -0.001 0.000 0.795 137 K HN 0.601 nan 8.250 nan 0.000 0.477 138 Q N 0.084 119.877 119.800 -0.011 0.000 2.416 138 Q HA 0.448 4.788 4.340 0.000 0.000 0.281 138 Q C -1.335 174.654 176.000 -0.018 0.000 1.067 138 Q CA -0.725 55.070 55.803 -0.013 0.000 0.809 138 Q CB 3.141 31.869 28.738 -0.015 0.000 1.418 138 Q HN -0.244 nan 8.270 nan 0.000 0.411 139 V N 3.055 122.959 119.914 -0.016 0.000 2.380 139 V HA 0.492 4.612 4.120 0.000 0.000 0.286 139 V C -0.708 175.370 176.094 -0.027 0.000 1.015 139 V CA -0.415 61.872 62.300 -0.021 0.000 0.834 139 V CB 1.073 32.893 31.823 -0.004 0.000 1.009 139 V HN 0.554 nan 8.190 nan 0.000 0.428 140 L N 3.237 124.437 121.223 -0.039 0.000 2.354 140 L HA 0.636 4.976 4.340 0.000 0.000 0.264 140 L C -0.117 176.721 176.870 -0.054 0.000 1.008 140 L CA -1.030 53.786 54.840 -0.041 0.000 0.819 140 L CB 2.481 44.518 42.059 -0.036 0.000 1.339 140 L HN 0.496 nan 8.230 nan 0.000 0.420 141 K N 1.406 121.770 120.400 -0.060 0.000 2.350 141 K HA 0.410 4.730 4.320 0.000 0.000 0.279 141 K C -0.717 175.854 176.600 -0.047 0.000 1.027 141 K CA -0.309 55.930 56.287 -0.080 0.000 0.969 141 K CB 0.695 33.131 32.500 -0.107 0.000 0.954 141 K HN 0.735 nan 8.250 nan 0.000 0.474 142 C N 1.443 120.727 119.300 -0.026 0.000 2.994 142 C HA 0.692 5.152 4.460 0.000 0.000 0.304 142 C C -1.497 173.566 174.990 0.122 0.000 1.273 142 C CA -1.009 58.020 59.018 0.018 0.000 1.537 142 C CB 1.546 29.278 27.740 -0.014 0.000 2.001 142 C HN 0.888 nan 8.230 nan 0.000 0.471 143 D N 1.093 121.557 120.400 0.106 0.000 2.479 143 D HA 0.296 4.936 4.640 0.000 0.000 0.246 143 D C 0.814 177.124 176.300 0.016 0.000 1.336 143 D CA -0.272 53.799 54.000 0.119 0.000 0.967 143 D CB 1.939 42.851 40.800 0.186 0.000 1.275 143 D HN 1.008 nan 8.370 nan 0.000 0.577 144 V N 2.244 122.139 119.914 -0.031 0.000 2.913 144 V HA -0.088 4.032 4.120 0.000 0.000 0.260 144 V C 1.692 177.762 176.094 -0.039 0.000 1.098 144 V CA 2.208 64.482 62.300 -0.044 0.000 1.121 144 V CB -1.227 30.555 31.823 -0.068 0.000 0.714 144 V HN 0.653 nan 8.190 nan 0.000 0.487 145 T N -3.134 111.397 114.554 -0.038 0.000 3.118 145 T HA 0.069 4.419 4.350 0.000 0.000 0.260 145 T C 0.905 175.598 174.700 -0.011 0.000 1.139 145 T CA 0.195 62.279 62.100 -0.027 0.000 1.085 145 T CB -0.256 68.595 68.868 -0.029 0.000 0.934 145 T HN 0.539 nan 8.240 nan 0.000 0.518 146 Q N 1.748 121.547 119.800 -0.002 0.000 2.235 146 Q HA 0.385 4.725 4.340 0.000 0.000 0.250 146 Q C 1.511 177.512 176.000 0.001 0.000 0.909 146 Q CA 0.149 55.956 55.803 0.008 0.000 0.910 146 Q CB 1.771 30.523 28.738 0.023 0.000 1.223 146 Q HN 0.452 nan 8.270 nan 0.000 0.432 147 S N 2.010 117.711 115.700 0.002 0.000 2.400 147 S HA -0.182 4.288 4.470 0.000 0.000 0.232 147 S C 0.411 175.011 174.600 -0.001 0.000 1.025 147 S CA 1.140 59.340 58.200 -0.001 0.000 0.993 147 S CB 0.144 63.344 63.200 0.000 0.000 0.808 147 S HN 0.598 nan 8.310 nan 0.000 0.478 148 Q N 1.339 121.141 119.800 0.003 0.000 2.508 148 Q HA 0.372 4.712 4.340 0.000 0.000 0.247 148 Q C -2.218 173.784 176.000 0.004 0.000 1.047 148 Q CA -2.270 53.535 55.803 0.002 0.000 0.783 148 Q CB 1.837 30.576 28.738 0.003 0.000 1.172 148 Q HN 0.271 nan 8.270 nan 0.000 0.515 149 P HA -0.172 nan 4.420 nan 0.000 0.218 149 P C 0.348 177.650 177.300 0.004 0.000 1.148 149 P CA 1.210 64.310 63.100 0.001 0.000 0.822 149 P CB 0.317 32.009 31.700 -0.012 0.000 0.784 150 L N -2.020 119.201 121.223 -0.003 0.000 2.685 150 L HA 0.329 4.669 4.340 0.000 0.000 0.233 150 L C 0.987 177.855 176.870 -0.004 0.000 1.173 150 L CA -0.024 54.811 54.840 -0.007 0.000 0.961 150 L CB -1.008 41.042 42.059 -0.014 0.000 1.217 150 L HN 0.043 nan 8.230 nan 0.000 0.478 151 G N 0.637 109.439 108.800 0.004 0.000 2.366 151 G HA2 -0.239 3.721 3.960 0.000 0.000 0.299 151 G HA3 -0.239 3.721 3.960 0.000 0.000 0.299 151 G C 1.056 175.956 174.900 0.001 0.000 1.020 151 G CA 0.407 45.511 45.100 0.005 0.000 1.026 151 G HN 0.700 nan 8.290 nan 0.000 0.512 152 G N -2.465 106.336 108.800 0.000 0.000 2.187 152 G HA2 0.011 3.971 3.960 0.000 0.000 0.261 152 G HA3 0.011 3.971 3.960 0.000 0.000 0.261 152 G C 1.073 175.971 174.900 -0.003 0.000 1.000 152 G CA 1.176 46.276 45.100 -0.001 0.000 0.718 152 G HN 2.401 nan 8.290 nan 0.000 0.519 153 V N -1.591 118.320 119.914 -0.005 0.000 2.788 153 V HA 0.610 4.731 4.120 0.000 0.000 0.307 153 V C 0.942 177.034 176.094 -0.005 0.000 1.069 153 V CA 0.271 62.568 62.300 -0.006 0.000 1.173 153 V CB 1.549 33.366 31.823 -0.009 0.000 0.925 153 V HN 0.938 nan 8.190 nan 0.000 0.492 154 S N 5.702 121.400 115.700 -0.004 0.000 2.422 154 S HA 0.616 5.086 4.470 0.000 0.000 0.283 154 S C -0.588 174.011 174.600 -0.002 0.000 1.163 154 S CA -0.566 57.633 58.200 -0.002 0.000 1.054 154 S CB -0.900 62.299 63.200 -0.001 0.000 0.967 154 S HN 0.679 nan 8.310 nan 0.000 0.499 155 L N 5.885 127.108 121.223 -0.001 0.000 2.409 155 L HA 0.569 4.910 4.340 0.000 0.000 0.262 155 L C -1.937 174.936 176.870 0.004 0.000 0.992 155 L CA -2.103 52.738 54.840 0.001 0.000 0.817 155 L CB 2.192 44.250 42.059 -0.002 0.000 1.350 155 L HN 0.496 nan 8.230 nan 0.000 0.411 156 P HA 0.229 nan 4.420 nan 0.000 0.270 156 P C -2.634 174.675 177.300 0.015 0.000 1.223 156 P CA -1.109 61.998 63.100 0.013 0.000 0.785 156 P CB -0.517 31.194 31.700 0.018 0.000 0.923 157 P HA 0.112 nan 4.420 nan 0.000 0.265 157 P C -0.405 176.916 177.300 0.034 0.000 1.193 157 P CA 0.374 63.486 63.100 0.020 0.000 0.765 157 P CB 0.161 31.871 31.700 0.016 0.000 0.823 158 A N 2.822 125.663 122.820 0.035 0.000 2.302 158 A HA 0.192 4.513 4.320 0.000 0.000 0.285 158 A C 1.016 178.653 177.584 0.089 0.000 1.105 158 A CA -0.328 51.739 52.037 0.051 0.000 0.816 158 A CB 0.234 19.245 19.000 0.018 0.000 1.067 158 A HN 0.522 nan 8.150 nan 0.000 0.489 159 D N -0.457 120.037 120.400 0.157 0.000 2.289 159 D HA 0.042 4.682 4.640 0.000 0.000 0.207 159 D C 0.073 176.560 176.300 0.312 0.000 0.966 159 D CA 1.013 55.169 54.000 0.260 0.000 0.868 159 D CB 0.278 41.319 40.800 0.401 0.000 0.943 159 D HN 0.413 nan 8.370 nan 0.000 0.514 160 C N 1.461 120.842 119.300 0.136 0.000 2.608 160 C HA 0.471 4.931 4.460 0.000 0.000 0.325 160 C C -1.418 173.536 174.990 -0.060 0.000 1.147 160 C CA -0.833 58.204 59.018 0.032 0.000 1.359 160 C CB 0.624 28.203 27.740 -0.268 0.000 1.912 160 C HN 0.058 nan 8.230 nan 0.000 0.466 161 L N 5.879 127.102 121.223 0.001 0.000 2.305 161 L HA 0.637 4.978 4.340 0.000 0.000 0.284 161 L C -0.436 176.410 176.870 -0.041 0.000 1.013 161 L CA -0.257 54.563 54.840 -0.033 0.000 0.819 161 L CB 1.389 43.446 42.059 -0.003 0.000 1.227 161 L HN 0.712 nan 8.230 nan 0.000 0.417 162 L N 3.590 124.769 121.223 -0.074 0.000 2.346 162 L HA 0.667 5.007 4.340 0.000 0.000 0.274 162 L C -0.458 176.361 176.870 -0.085 0.000 1.007 162 L CA 0.168 54.972 54.840 -0.060 0.000 0.818 162 L CB 2.043 44.058 42.059 -0.074 0.000 1.284 162 L HN 0.583 nan 8.230 nan 0.000 0.424 163 S N 1.814 117.468 115.700 -0.076 0.000 2.649 163 S HA 0.679 5.149 4.470 0.000 0.000 0.274 163 S C -1.103 173.446 174.600 -0.086 0.000 1.176 163 S CA -0.168 57.979 58.200 -0.088 0.000 0.988 163 S CB 0.871 64.026 63.200 -0.074 0.000 1.071 163 S HN 0.931 nan 8.310 nan 0.000 0.478 164 T N 2.353 116.847 114.554 -0.101 0.000 2.809 164 T HA 0.610 4.960 4.350 0.000 0.000 0.284 164 T C 0.350 175.020 174.700 -0.050 0.000 0.992 164 T CA -0.690 61.362 62.100 -0.079 0.000 0.957 164 T CB 0.587 69.410 68.868 -0.073 0.000 0.942 164 T HN 0.911 nan 8.240 nan 0.000 0.439 165 L N 1.356 122.545 121.223 -0.057 0.000 3.717 165 L HA -0.230 4.110 4.340 0.000 0.000 0.414 165 L C 1.348 178.171 176.870 -0.079 0.000 1.228 165 L CA 0.498 55.306 54.840 -0.054 0.000 0.918 165 L CB -2.044 40.003 42.059 -0.020 0.000 1.865 165 L HN 0.959 nan 8.230 nan 0.000 0.922 166 C N -1.387 117.882 119.300 -0.052 0.000 2.374 166 C HA 0.204 4.664 4.460 0.000 0.000 0.412 166 C C 2.367 177.356 174.990 -0.001 0.000 1.421 166 C CA 0.587 59.561 59.018 -0.074 0.000 2.484 166 C CB -0.348 27.326 27.740 -0.111 0.000 2.598 166 C HN 0.539 nan 8.230 nan 0.000 0.584 167 L N 1.433 122.688 121.223 0.053 0.000 2.042 167 L HA -0.123 4.217 4.340 0.000 0.000 0.210 167 L C 2.156 179.188 176.870 0.268 0.000 1.076 167 L CA 2.081 56.990 54.840 0.116 0.000 0.749 167 L CB -0.930 41.163 42.059 0.057 0.000 0.893 167 L HN 0.413 nan 8.230 nan 0.000 0.432 168 D N 0.142 120.727 120.400 0.309 0.000 2.178 168 D HA -0.137 4.503 4.640 0.000 0.000 0.201 168 D C 2.161 178.636 176.300 0.292 0.000 0.980 168 D CA 1.426 55.603 54.000 0.296 0.000 0.842 168 D CB 0.071 41.020 40.800 0.249 0.000 0.948 168 D HN 0.313 nan 8.370 nan 0.000 0.472 169 A N 0.487 123.464 122.820 0.261 0.000 1.968 169 A HA 0.139 4.459 4.320 0.000 0.000 0.217 169 A C 2.166 179.937 177.584 0.312 0.000 1.169 169 A CA 1.533 53.778 52.037 0.347 0.000 0.638 169 A CB -0.240 18.974 19.000 0.357 0.000 0.812 169 A HN 0.210 nan 8.150 nan 0.000 0.446 170 A N -1.819 121.118 122.820 0.195 0.000 2.178 170 A HA 0.271 4.591 4.320 0.000 0.000 0.211 170 A C 0.703 178.463 177.584 0.294 0.000 1.157 170 A CA 0.616 52.742 52.037 0.150 0.000 0.780 170 A CB -0.447 18.540 19.000 -0.022 0.000 0.828 170 A HN 0.471 nan 8.150 nan 0.000 0.476 171 C N 0.573 120.053 119.300 0.299 0.000 2.319 171 C HA 0.468 4.928 4.460 0.000 0.000 0.323 171 C C -1.233 173.784 174.990 0.045 0.000 1.277 171 C CA -0.950 58.155 59.018 0.146 0.000 1.517 171 C CB 1.623 29.481 27.740 0.198 0.000 2.206 171 C HN 0.407 nan 8.230 nan 0.000 0.486 172 P HA -0.013 nan 4.420 nan 0.000 0.225 172 P C -0.238 176.950 177.300 -0.187 0.000 1.156 172 P CA 1.349 64.088 63.100 -0.602 0.000 0.787 172 P CB 0.229 31.172 31.700 -1.262 0.000 0.802 173 D N -2.885 117.445 120.400 -0.116 0.000 2.615 173 D HA 0.146 4.786 4.640 0.000 0.000 0.267 173 D C 0.566 176.869 176.300 0.004 0.000 1.236 173 D CA -0.857 53.115 54.000 -0.048 0.000 0.839 173 D CB 0.188 40.950 40.800 -0.063 0.000 1.380 173 D HN -0.291 nan 8.370 nan 0.000 0.433 174 L N 0.266 121.488 121.223 -0.001 0.000 2.046 174 L HA 0.151 4.491 4.340 0.000 0.000 0.208 174 L C -1.084 175.831 176.870 0.076 0.000 1.077 174 L CA 1.815 56.669 54.840 0.022 0.000 0.747 174 L CB -1.452 40.592 42.059 -0.025 0.000 0.896 174 L HN 0.429 nan 8.230 nan 0.000 0.432 175 P HA -0.178 nan 4.420 nan 0.000 0.216 175 P C 1.544 178.868 177.300 0.041 0.000 1.153 175 P CA 2.078 65.197 63.100 0.032 0.000 0.858 175 P CB -0.183 31.518 31.700 0.003 0.000 0.789 176 A N -1.772 121.064 122.820 0.026 0.000 1.930 176 A HA -0.218 4.102 4.320 0.000 0.000 0.217 176 A C 2.241 179.867 177.584 0.070 0.000 1.175 176 A CA 1.271 53.316 52.037 0.013 0.000 0.627 176 A CB -1.851 17.121 19.000 -0.048 0.000 0.815 176 A HN 0.159 nan 8.150 nan 0.000 0.443 177 Y N 0.496 120.788 120.300 -0.012 0.000 2.145 177 Y HA -0.232 4.319 4.550 0.000 0.000 0.286 177 Y C 2.561 178.473 175.900 0.019 0.000 1.145 177 Y CA 2.157 60.265 58.100 0.014 0.000 1.148 177 Y CB -0.218 38.258 38.460 0.027 0.000 0.981 177 Y HN 0.247 nan 8.280 nan 0.000 0.507 178 R N -0.926 119.675 120.500 0.168 0.000 2.073 178 R HA -0.150 4.190 4.340 0.000 0.000 0.234 178 R C 2.170 178.475 176.300 0.008 0.000 1.134 178 R CA 2.056 58.207 56.100 0.085 0.000 0.952 178 R CB -0.702 29.655 30.300 0.095 0.000 0.850 178 R HN 0.299 nan 8.270 nan 0.000 0.433 179 T N 0.803 115.362 114.554 0.007 0.000 2.746 179 T HA -0.150 4.200 4.350 0.000 0.000 0.267 179 T C 1.930 176.607 174.700 -0.038 0.000 1.039 179 T CA 1.406 63.499 62.100 -0.011 0.000 1.142 179 T CB -0.270 68.594 68.868 -0.007 0.000 0.866 179 T HN 0.386 nan 8.240 nan 0.000 0.444 180 A N 1.262 124.040 122.820 -0.070 0.000 1.940 180 A HA -0.009 4.312 4.320 0.000 0.000 0.219 180 A C 2.315 179.821 177.584 -0.130 0.000 1.176 180 A CA 1.176 53.150 52.037 -0.105 0.000 0.631 180 A CB -0.865 18.053 19.000 -0.136 0.000 0.814 180 A HN 0.478 nan 8.150 nan 0.000 0.446 181 L N -0.817 120.300 121.223 -0.177 0.000 2.017 181 L HA -0.207 4.133 4.340 0.000 0.000 0.208 181 L C 2.884 179.752 176.870 -0.003 0.000 1.073 181 L CA 1.749 56.516 54.840 -0.122 0.000 0.745 181 L CB -0.567 41.427 42.059 -0.109 0.000 0.894 181 L HN 0.480 nan 8.230 nan 0.000 0.432 182 R N 0.736 121.237 120.500 0.003 0.000 2.081 182 R HA -0.166 4.174 4.340 0.000 0.000 0.235 182 R C 1.857 178.163 176.300 0.010 0.000 1.131 182 R CA 1.755 57.867 56.100 0.021 0.000 0.960 182 R CB -0.500 29.805 30.300 0.008 0.000 0.856 182 R HN 0.416 nan 8.270 nan 0.000 0.436 183 N N 1.348 120.042 118.700 -0.010 0.000 2.069 183 N HA -0.157 4.584 4.740 0.000 0.000 0.191 183 N C 2.049 177.554 175.510 -0.008 0.000 1.031 183 N CA 1.466 54.509 53.050 -0.012 0.000 0.852 183 N CB -0.532 37.941 38.487 -0.023 0.000 1.018 183 N HN 0.240 nan 8.380 nan 0.000 0.423 184 L N 0.322 121.536 121.223 -0.015 0.000 1.990 184 L HA -0.140 4.200 4.340 0.000 0.000 0.213 184 L C 2.446 179.337 176.870 0.035 0.000 1.072 184 L CA 1.634 56.471 54.840 -0.006 0.000 0.755 184 L CB -1.141 40.901 42.059 -0.028 0.000 0.889 184 L HN 0.243 nan 8.230 nan 0.000 0.432 185 G N -0.484 108.363 108.800 0.079 0.000 2.479 185 G HA2 -0.274 3.686 3.960 0.000 0.000 0.220 185 G HA3 -0.274 3.686 3.960 0.000 0.000 0.220 185 G C 1.743 176.670 174.900 0.045 0.000 1.115 185 G CA 1.004 46.173 45.100 0.115 0.000 0.757 185 G HN 0.532 nan 8.290 nan 0.000 0.560 186 S N 0.022 115.735 115.700 0.023 0.000 2.453 186 S HA 0.113 4.583 4.470 0.000 0.000 0.231 186 S C 2.037 176.642 174.600 0.007 0.000 1.005 186 S CA 0.490 58.695 58.200 0.007 0.000 0.949 186 S CB -0.180 63.021 63.200 0.001 0.000 0.774 186 S HN 0.286 nan 8.310 nan 0.000 0.510 187 L N 0.274 121.505 121.223 0.012 0.000 2.567 187 L HA 0.425 4.765 4.340 0.000 0.000 0.225 187 L C 0.261 177.141 176.870 0.017 0.000 1.119 187 L CA -0.161 54.684 54.840 0.009 0.000 0.871 187 L CB 0.037 42.096 42.059 0.000 0.000 1.036 187 L HN 0.287 nan 8.230 nan 0.000 0.459 188 L N 0.633 121.874 121.223 0.029 0.000 2.295 188 L HA 0.319 4.659 4.340 0.000 0.000 0.285 188 L C 0.204 177.087 176.870 0.023 0.000 1.035 188 L CA -0.263 54.602 54.840 0.042 0.000 0.806 188 L CB 1.102 43.211 42.059 0.084 0.000 1.214 188 L HN -0.102 nan 8.230 nan 0.000 0.426 189 K N 5.654 126.068 120.400 0.023 0.000 2.401 189 K HA 0.262 4.582 4.320 0.000 0.000 0.278 189 K C -2.262 174.325 176.600 -0.021 0.000 1.018 189 K CA -1.482 54.809 56.287 0.005 0.000 0.981 189 K CB 0.674 33.186 32.500 0.020 0.000 0.933 189 K HN 0.416 nan 8.250 nan 0.000 0.477 190 P HA -0.089 nan 4.420 nan 0.000 0.263 190 P C 0.235 177.489 177.300 -0.077 0.000 1.175 190 P CA 1.081 64.143 63.100 -0.064 0.000 0.761 190 P CB 0.495 32.163 31.700 -0.054 0.000 0.794 191 G N 1.708 110.438 108.800 -0.117 0.000 2.205 191 G HA2 -0.181 3.780 3.960 0.000 0.000 0.261 191 G HA3 -0.181 3.780 3.960 0.000 0.000 0.261 191 G C 0.660 175.380 174.900 -0.300 0.000 0.980 191 G CA -0.071 44.927 45.100 -0.171 0.000 0.632 191 G HN 0.889 nan 8.290 nan 0.000 0.533 192 G N -0.802 107.872 108.800 -0.210 0.000 2.588 192 G HA2 0.604 4.564 3.960 0.000 0.000 0.281 192 G HA3 0.604 4.564 3.960 0.000 0.000 0.281 192 G C -0.463 174.253 174.900 -0.307 0.000 1.236 192 G CA -0.762 44.215 45.100 -0.206 0.000 0.969 192 G HN 0.307 nan 8.290 nan 0.000 0.504 193 F N -1.000 119.032 119.950 0.136 0.000 2.480 193 F HA 0.478 5.005 4.527 0.000 0.000 0.329 193 F C 0.012 175.848 175.800 0.061 0.000 1.091 193 F CA -0.806 57.261 58.000 0.110 0.000 0.972 193 F CB 2.163 41.224 39.000 0.103 0.000 1.150 193 F HN 0.247 nan 8.300 nan 0.000 0.467 194 L N 4.205 125.536 121.223 0.180 0.000 2.287 194 L HA 0.729 5.069 4.340 0.000 0.000 0.287 194 L C -1.222 175.639 176.870 -0.014 0.000 1.022 194 L CA -0.544 54.287 54.840 -0.015 0.000 0.814 194 L CB 1.226 43.065 42.059 -0.366 0.000 1.217 194 L HN 0.371 nan 8.230 nan 0.000 0.420 195 V N 6.779 126.682 119.914 -0.019 0.000 2.409 195 V HA 0.577 4.697 4.120 0.000 0.000 0.291 195 V C -0.098 175.973 176.094 -0.038 0.000 1.020 195 V CA -0.352 61.914 62.300 -0.056 0.000 0.848 195 V CB 1.431 33.190 31.823 -0.106 0.000 0.990 195 V HN 0.915 nan 8.190 nan 0.000 0.430 196 M N 5.379 124.969 119.600 -0.018 0.000 2.446 196 M HA 0.797 5.277 4.480 0.000 0.000 0.294 196 M C -1.974 174.278 176.300 -0.080 0.000 1.158 196 M CA -0.431 54.878 55.300 0.015 0.000 0.899 196 M CB 2.373 35.056 32.600 0.139 0.000 1.687 196 M HN 0.412 nan 8.290 nan 0.000 0.455 197 V N 3.026 122.796 119.914 -0.239 0.000 2.709 197 V HA 0.684 4.804 4.120 0.000 0.000 0.308 197 V C -1.129 174.580 176.094 -0.643 0.000 1.062 197 V CA -0.607 61.362 62.300 -0.551 0.000 0.901 197 V CB 2.130 33.804 31.823 -0.249 0.000 1.003 197 V HN 0.863 nan 8.190 nan 0.000 0.425 198 D N 1.232 120.922 120.400 -1.183 0.000 2.615 198 D HA 0.701 5.341 4.640 0.000 0.000 0.267 198 D C -0.487 175.637 176.300 -0.295 0.000 1.236 198 D CA -0.177 53.532 54.000 -0.486 0.000 0.839 198 D CB 2.630 43.403 40.800 -0.046 0.000 1.380 198 D HN 0.759 nan 8.370 nan 0.000 0.433 199 A N 0.847 123.670 122.820 0.004 0.000 2.371 199 A HA 0.571 4.891 4.320 0.000 0.000 0.257 199 A C -0.232 177.476 177.584 0.207 0.000 1.089 199 A CA -0.103 52.001 52.037 0.112 0.000 0.794 199 A CB 0.212 19.321 19.000 0.181 0.000 1.029 199 A HN 0.452 nan 8.150 nan 0.000 0.488 200 L N 1.523 122.872 121.223 0.209 0.000 2.309 200 L HA 0.367 4.707 4.340 0.000 0.000 0.282 200 L C 0.658 177.624 176.870 0.161 0.000 1.036 200 L CA -0.606 54.377 54.840 0.238 0.000 0.806 200 L CB 1.254 43.478 42.059 0.275 0.000 1.220 200 L HN 0.968 nan 8.230 nan 0.000 0.429 201 K N 0.166 120.648 120.400 0.136 0.000 3.020 201 K HA -0.189 4.131 4.320 0.000 0.000 0.266 201 K C 0.163 176.820 176.600 0.095 0.000 1.067 201 K CA 0.535 56.882 56.287 0.100 0.000 0.780 201 K CB -1.032 31.522 32.500 0.091 0.000 1.220 201 K HN 0.536 nan 8.250 nan 0.000 0.483 202 S N 0.651 116.417 115.700 0.110 0.000 2.474 202 S HA 0.240 4.710 4.470 0.000 0.000 0.276 202 S C 1.087 175.759 174.600 0.120 0.000 1.227 202 S CA 0.023 58.277 58.200 0.089 0.000 1.050 202 S CB 0.976 64.251 63.200 0.125 0.000 0.939 202 S HN 0.346 nan 8.310 nan 0.000 0.490 203 S N 3.975 119.743 115.700 0.114 0.000 2.540 203 S HA 0.285 4.755 4.470 0.000 0.000 0.218 203 S C -0.083 174.710 174.600 0.321 0.000 0.977 203 S CA -0.378 57.948 58.200 0.210 0.000 0.918 203 S CB -0.311 63.023 63.200 0.224 0.000 0.806 203 S HN 0.925 nan 8.310 nan 0.000 0.496 204 Y N -1.148 119.262 120.300 0.183 0.000 2.702 204 Y HA 0.681 5.231 4.550 0.000 0.000 0.336 204 Y C -1.465 174.596 175.900 0.268 0.000 1.203 204 Y CA -2.297 55.902 58.100 0.164 0.000 1.072 204 Y CB 0.252 38.747 38.460 0.058 0.000 1.327 204 Y HN 0.188 nan 8.280 nan 0.000 0.456 205 Y N 0.913 121.377 120.300 0.273 0.000 2.562 205 Y HA 0.872 5.423 4.550 0.000 0.000 0.345 205 Y C -1.598 174.534 175.900 0.387 0.000 1.045 205 Y CA -1.872 56.352 58.100 0.206 0.000 1.028 205 Y CB 1.775 40.300 38.460 0.110 0.000 1.297 205 Y HN 0.632 nan 8.280 nan 0.000 0.463 206 M N 3.949 123.794 119.600 0.409 0.000 2.436 206 M HA 0.487 4.967 4.480 0.000 0.000 0.331 206 M C -1.188 175.317 176.300 0.341 0.000 1.135 206 M CA -0.862 54.603 55.300 0.275 0.000 0.987 206 M CB 1.633 34.355 32.600 0.202 0.000 1.687 206 M HN 0.797 nan 8.290 nan 0.000 0.445 207 I N 2.204 122.932 120.570 0.264 0.000 2.464 207 I HA 0.462 4.632 4.170 0.000 0.000 0.277 207 I C 0.950 177.124 176.117 0.094 0.000 1.040 207 I CA -0.203 61.223 61.300 0.210 0.000 1.153 207 I CB 0.842 38.938 38.000 0.161 0.000 1.274 207 I HN 0.974 nan 8.210 nan 0.000 0.469 208 G N 5.198 114.028 108.800 0.049 0.000 2.565 208 G HA2 -0.322 3.638 3.960 0.000 0.000 0.295 208 G HA3 -0.322 3.638 3.960 0.000 0.000 0.295 208 G C 0.599 175.506 174.900 0.011 0.000 1.165 208 G CA 0.502 45.616 45.100 0.022 0.000 0.977 208 G HN 0.594 nan 8.290 nan 0.000 0.546 209 E N 0.945 121.140 120.200 -0.010 0.000 2.447 209 E HA 0.128 4.478 4.350 0.000 0.000 0.195 209 E C 0.651 177.196 176.600 -0.092 0.000 1.028 209 E CA -0.085 56.289 56.400 -0.043 0.000 0.876 209 E CB 0.149 29.823 29.700 -0.043 0.000 0.885 209 E HN 0.361 nan 8.360 nan 0.000 0.500 210 Q N 1.622 121.368 119.800 -0.091 0.000 2.286 210 Q HA 0.099 4.439 4.340 0.000 0.000 0.267 210 Q C -0.440 175.389 176.000 -0.286 0.000 1.028 210 Q CA 0.385 56.048 55.803 -0.233 0.000 0.901 210 Q CB 1.153 29.791 28.738 -0.168 0.000 1.183 210 Q HN 0.016 nan 8.270 nan 0.000 0.392 211 K N 3.013 123.149 120.400 -0.441 0.000 2.183 211 K HA 0.410 4.730 4.320 0.000 0.000 0.274 211 K C -1.191 174.988 176.600 -0.702 0.000 1.009 211 K CA -0.275 55.783 56.287 -0.382 0.000 0.888 211 K CB 0.576 32.890 32.500 -0.310 0.000 1.078 211 K HN 0.257 nan 8.250 nan 0.000 0.459 212 F N 1.358 121.053 119.950 -0.423 0.000 2.508 212 F HA 0.302 4.830 4.527 0.000 0.000 0.325 212 F C 0.390 176.023 175.800 -0.279 0.000 1.090 212 F CA -0.641 57.056 58.000 -0.506 0.000 0.945 212 F CB 2.140 40.597 39.000 -0.904 0.000 1.156 212 F HN 0.399 nan 8.300 nan 0.000 0.463 213 S N 1.172 116.904 115.700 0.054 0.000 2.585 213 S HA 0.421 4.891 4.470 0.000 0.000 0.273 213 S C -0.205 174.592 174.600 0.328 0.000 1.339 213 S CA -0.412 57.895 58.200 0.178 0.000 1.028 213 S CB 1.225 64.512 63.200 0.145 0.000 0.906 213 S HN 0.587 nan 8.310 nan 0.000 0.528 214 S N 0.722 116.624 115.700 0.338 0.000 2.546 214 S HA 0.539 5.009 4.470 0.000 0.000 0.274 214 S C -1.337 173.422 174.600 0.265 0.000 1.121 214 S CA -0.793 57.613 58.200 0.343 0.000 0.887 214 S CB 0.933 64.344 63.200 0.350 0.000 1.094 214 S HN 0.539 nan 8.310 nan 0.000 0.474 215 L N 5.771 127.136 121.223 0.236 0.000 2.283 215 L HA 0.548 4.888 4.340 0.000 0.000 0.287 215 L C -2.049 174.885 176.870 0.106 0.000 1.073 215 L CA -1.584 53.349 54.840 0.154 0.000 0.822 215 L CB 0.962 43.097 42.059 0.126 0.000 1.186 215 L HN 0.432 nan 8.230 nan 0.000 0.436 216 P HA 0.077 nan 4.420 nan 0.000 0.228 216 P C -0.543 176.777 177.300 0.033 0.000 1.748 216 P CA -0.076 63.070 63.100 0.077 0.000 0.909 216 P CB -0.346 31.403 31.700 0.082 0.000 1.882 217 L N 0.105 121.325 121.223 -0.005 0.000 2.426 217 L HA 0.331 4.671 4.340 0.000 0.000 0.271 217 L C 1.515 178.391 176.870 0.010 0.000 1.169 217 L CA -0.247 54.556 54.840 -0.062 0.000 0.836 217 L CB 0.138 42.072 42.059 -0.210 0.000 1.112 217 L HN 0.125 nan 8.230 nan 0.000 0.465 218 G N 1.568 110.352 108.800 -0.027 0.000 2.562 218 G HA2 0.064 4.024 3.960 0.000 0.000 0.275 218 G HA3 0.064 4.024 3.960 0.000 0.000 0.275 218 G C 0.635 175.537 174.900 0.003 0.000 1.196 218 G CA -0.479 44.623 45.100 0.005 0.000 0.908 218 G HN 1.009 nan 8.290 nan 0.000 0.524 219 W N 0.171 121.495 121.300 0.040 0.000 2.402 219 W HA -0.035 4.626 4.660 0.001 0.000 0.286 219 W C 1.172 177.646 176.519 -0.074 0.000 1.221 219 W CA 1.142 58.537 57.345 0.083 0.000 1.257 219 W CB -0.304 29.302 29.460 0.244 0.000 1.120 219 W HN 0.579 nan 8.180 nan 0.000 0.551 220 E N 1.215 120.866 120.200 -0.914 0.000 2.106 220 E HA -0.139 4.211 4.350 0.000 0.000 0.192 220 E C 2.236 178.584 176.600 -0.419 0.000 0.984 220 E CA 2.677 58.517 56.400 -0.933 0.000 0.806 220 E CB -0.865 28.209 29.700 -1.044 0.000 0.750 220 E HN 0.082 nan 8.360 nan 0.000 0.458 221 T N 0.470 114.836 114.554 -0.314 0.000 2.708 221 T HA -0.138 4.212 4.350 0.000 0.000 0.266 221 T C 2.027 176.640 174.700 -0.145 0.000 1.037 221 T CA 1.307 63.286 62.100 -0.201 0.000 1.146 221 T CB -0.333 68.422 68.868 -0.187 0.000 0.865 221 T HN -0.027 nan 8.240 nan 0.000 0.435 222 V N 1.607 121.435 119.914 -0.144 0.000 2.261 222 V HA -0.178 3.942 4.120 0.000 0.000 0.246 222 V C 2.655 178.748 176.094 -0.002 0.000 1.047 222 V CA 1.820 64.063 62.300 -0.096 0.000 1.015 222 V CB -0.653 30.955 31.823 -0.359 0.000 0.642 222 V HN 0.382 nan 8.190 nan 0.000 0.446 223 R N 0.198 120.674 120.500 -0.041 0.000 2.112 223 R HA -0.255 4.085 4.340 0.000 0.000 0.242 223 R C 2.017 178.284 176.300 -0.055 0.000 1.137 223 R CA 2.554 58.584 56.100 -0.117 0.000 0.944 223 R CB -0.539 29.529 30.300 -0.385 0.000 0.857 223 R HN 0.514 nan 8.270 nan 0.000 0.435 224 D N -0.025 120.322 120.400 -0.089 0.000 2.144 224 D HA -0.091 4.549 4.640 0.000 0.000 0.200 224 D C 1.740 178.047 176.300 0.012 0.000 0.978 224 D CA 1.463 55.432 54.000 -0.052 0.000 0.833 224 D CB -0.274 40.473 40.800 -0.088 0.000 0.961 224 D HN 0.426 nan 8.370 nan 0.000 0.470 225 A N 0.465 123.310 122.820 0.042 0.000 1.898 225 A HA -0.120 4.200 4.320 0.000 0.000 0.216 225 A C 2.488 180.153 177.584 0.135 0.000 1.181 225 A CA 1.102 53.206 52.037 0.111 0.000 0.620 225 A CB -0.694 18.434 19.000 0.214 0.000 0.819 225 A HN 0.142 nan 8.150 nan 0.000 0.442 226 V N 0.156 120.151 119.914 0.135 0.000 2.358 226 V HA -0.258 3.862 4.120 0.000 0.000 0.246 226 V C 2.420 178.644 176.094 0.216 0.000 1.047 226 V CA 2.248 64.641 62.300 0.156 0.000 1.035 226 V CB -0.822 31.059 31.823 0.098 0.000 0.658 226 V HN 0.630 nan 8.190 nan 0.000 0.452 227 E N -0.062 120.219 120.200 0.133 0.000 2.051 227 E HA -0.262 4.089 4.350 0.000 0.000 0.192 227 E C 2.218 178.870 176.600 0.086 0.000 0.991 227 E CA 1.542 58.007 56.400 0.107 0.000 0.799 227 E CB -0.152 29.579 29.700 0.052 0.000 0.748 227 E HN 0.680 nan 8.360 nan 0.000 0.449 228 E N 0.440 120.682 120.200 0.070 0.000 2.150 228 E HA -0.117 4.233 4.350 0.000 0.000 0.193 228 E C 1.808 178.439 176.600 0.053 0.000 0.985 228 E CA 0.740 57.168 56.400 0.046 0.000 0.814 228 E CB -0.029 29.693 29.700 0.036 0.000 0.752 228 E HN 0.195 nan 8.360 nan 0.000 0.466 229 A N 0.123 123.005 122.820 0.104 0.000 2.248 229 A HA 0.127 4.447 4.320 0.000 0.000 0.210 229 A C 1.784 179.361 177.584 -0.011 0.000 1.174 229 A CA 1.047 53.147 52.037 0.106 0.000 0.750 229 A CB -0.456 18.691 19.000 0.245 0.000 0.780 229 A HN 0.371 nan 8.150 nan 0.000 0.478 230 G N -2.949 105.843 108.800 -0.013 0.000 2.176 230 G HA2 -0.256 3.704 3.960 0.000 0.000 0.232 230 G HA3 -0.256 3.704 3.960 0.000 0.000 0.232 230 G C 0.013 174.809 174.900 -0.174 0.000 0.986 230 G CA 0.100 45.126 45.100 -0.124 0.000 0.643 230 G HN 0.427 nan 8.290 nan 0.000 0.522 231 Y N 1.655 121.961 120.300 0.010 0.000 2.336 231 Y HA 0.501 5.051 4.550 -0.000 0.000 0.331 231 Y C 1.334 177.248 175.900 0.023 0.000 1.211 231 Y CA 0.452 58.562 58.100 0.016 0.000 1.346 231 Y CB 0.961 39.443 38.460 0.037 0.000 1.271 231 Y HN 0.021 nan 8.280 nan 0.000 0.538 232 T N 4.844 119.500 114.554 0.170 0.000 2.749 232 T HA 0.334 4.684 4.350 0.000 0.000 0.295 232 T C 0.101 174.901 174.700 0.166 0.000 0.936 232 T CA -0.470 61.707 62.100 0.128 0.000 1.060 232 T CB -0.094 68.821 68.868 0.078 0.000 0.904 232 T HN 0.349 nan 8.240 nan 0.000 0.500 233 I N 3.809 124.466 120.570 0.146 0.000 2.421 233 I HA 0.090 4.260 4.170 0.000 0.000 0.291 233 I C 1.535 177.734 176.117 0.135 0.000 1.089 233 I CA 0.053 61.446 61.300 0.155 0.000 1.354 233 I CB 0.647 38.745 38.000 0.163 0.000 1.413 233 I HN 0.765 nan 8.210 nan 0.000 0.513 234 E N 5.015 125.301 120.200 0.143 0.000 2.250 234 E HA 0.017 4.367 4.350 0.000 0.000 0.192 234 E C -0.104 176.553 176.600 0.095 0.000 0.986 234 E CA 0.645 57.117 56.400 0.120 0.000 0.849 234 E CB 0.341 30.132 29.700 0.152 0.000 0.797 234 E HN 0.650 nan 8.360 nan 0.000 0.482 235 Q N -0.599 119.266 119.800 0.109 0.000 2.426 235 Q HA 0.487 4.827 4.340 0.000 0.000 0.278 235 Q C -1.710 174.399 176.000 0.182 0.000 1.007 235 Q CA -0.497 55.363 55.803 0.095 0.000 0.850 235 Q CB 2.503 31.249 28.738 0.013 0.000 1.427 235 Q HN 0.037 nan 8.270 nan 0.000 0.391 236 F N 1.063 121.020 119.950 0.011 0.000 2.651 236 F HA 0.407 4.934 4.527 0.000 0.000 0.329 236 F C -1.496 174.296 175.800 -0.014 0.000 1.186 236 F CA -0.374 57.643 58.000 0.029 0.000 1.046 236 F CB 1.488 40.507 39.000 0.032 0.000 1.296 236 F HN 0.360 nan 8.300 nan 0.000 0.497 237 E N 4.541 124.660 120.200 -0.135 0.000 2.293 237 E HA 0.500 4.850 4.350 0.000 0.000 0.270 237 E C -1.332 175.204 176.600 -0.108 0.000 0.879 237 E CA -0.794 55.577 56.400 -0.049 0.000 0.756 237 E CB 2.957 32.632 29.700 -0.041 0.000 1.208 237 E HN 0.355 nan 8.360 nan 0.000 0.428 238 V N 3.370 123.252 119.914 -0.053 0.000 2.427 238 V HA 0.384 4.504 4.120 0.000 0.000 0.286 238 V C 0.344 176.408 176.094 -0.049 0.000 1.034 238 V CA -0.588 61.687 62.300 -0.041 0.000 0.893 238 V CB 1.092 32.855 31.823 -0.101 0.000 0.982 238 V HN 0.519 nan 8.190 nan 0.000 0.452 239 I N 4.438 124.976 120.570 -0.054 0.000 2.297 239 I HA 0.192 4.362 4.170 0.000 0.000 0.291 239 I C 0.964 176.994 176.117 -0.144 0.000 1.033 239 I CA 0.040 61.275 61.300 -0.109 0.000 1.253 239 I CB 1.599 39.532 38.000 -0.111 0.000 1.396 239 I HN 0.730 nan 8.210 nan 0.000 0.476 240 S N 5.122 120.717 115.700 -0.176 0.000 2.677 240 S HA 0.236 4.707 4.470 0.000 0.000 0.246 240 S C 0.276 174.779 174.600 -0.162 0.000 1.005 240 S CA -0.694 57.429 58.200 -0.128 0.000 1.062 240 S CB -0.297 62.850 63.200 -0.088 0.000 0.778 240 S HN 0.541 nan 8.310 nan 0.000 0.461 241 Q N 1.535 121.200 119.800 -0.226 0.000 2.306 241 Q HA 0.488 4.828 4.340 0.000 0.000 0.265 241 Q C -0.967 174.906 176.000 -0.211 0.000 1.022 241 Q CA -0.574 55.097 55.803 -0.220 0.000 0.853 241 Q CB 1.309 29.873 28.738 -0.290 0.000 1.327 241 Q HN 0.301 nan 8.270 nan 0.000 0.449 242 N N 0.668 119.274 118.700 -0.157 0.000 2.430 242 N HA 0.329 5.069 4.740 0.000 0.000 0.298 242 N C -0.669 174.752 175.510 -0.149 0.000 1.130 242 N CA -0.411 52.557 53.050 -0.136 0.000 0.894 242 N CB 0.602 39.070 38.487 -0.031 0.000 1.209 242 N HN 0.329 nan 8.380 nan 0.000 0.503 243 Y N 0.271 120.564 120.300 -0.011 0.000 2.335 243 Y HA 0.035 4.585 4.550 -0.000 0.000 0.348 243 Y C 1.478 177.369 175.900 -0.016 0.000 1.280 243 Y CA 0.274 58.365 58.100 -0.015 0.000 1.504 243 Y CB 0.327 38.796 38.460 0.014 0.000 1.366 243 Y HN 0.341 nan 8.280 nan 0.000 0.621 244 S N 0.379 116.180 115.700 0.169 0.000 2.566 244 S HA -0.053 4.417 4.470 0.000 0.000 0.280 244 S C 1.304 175.959 174.600 0.092 0.000 1.343 244 S CA 0.030 58.283 58.200 0.089 0.000 1.036 244 S CB 0.505 63.741 63.200 0.061 0.000 0.866 244 S HN 0.773 nan 8.310 nan 0.000 0.526 245 S N 1.222 116.967 115.700 0.074 0.000 2.402 245 S HA -0.177 4.293 4.470 0.000 0.000 0.233 245 S C 1.684 176.349 174.600 0.108 0.000 1.030 245 S CA 1.568 59.819 58.200 0.085 0.000 1.003 245 S CB -1.064 62.175 63.200 0.065 0.000 0.813 245 S HN 0.909 nan 8.310 nan 0.000 0.477 246 T N -2.474 112.132 114.554 0.087 0.000 3.129 246 T HA 0.182 4.532 4.350 0.000 0.000 0.251 246 T C 1.384 176.145 174.700 0.101 0.000 1.117 246 T CA 0.751 62.905 62.100 0.090 0.000 1.034 246 T CB -0.240 68.660 68.868 0.054 0.000 0.968 246 T HN 0.395 nan 8.240 nan 0.000 0.526 247 T N 0.810 115.414 114.554 0.084 0.000 2.988 247 T HA 0.356 4.706 4.350 0.000 0.000 0.240 247 T C 0.679 175.437 174.700 0.097 0.000 1.014 247 T CA 0.348 62.473 62.100 0.042 0.000 1.155 247 T CB 0.154 68.968 68.868 -0.090 0.000 0.872 247 T HN 0.457 nan 8.240 nan 0.000 0.440 248 S N 0.757 116.475 115.700 0.030 0.000 2.615 248 S HA 0.366 4.837 4.470 0.000 0.000 0.269 248 S C -1.420 173.054 174.600 -0.210 0.000 1.161 248 S CA -0.767 57.295 58.200 -0.231 0.000 0.817 248 S CB 1.092 64.274 63.200 -0.028 0.000 1.131 248 S HN 0.354 nan 8.310 nan 0.000 0.467 249 N N 1.920 120.381 118.700 -0.398 0.000 2.389 249 N HA 0.108 4.848 4.740 0.000 0.000 0.260 249 N C -0.235 175.266 175.510 -0.015 0.000 1.191 249 N CA -0.542 52.440 53.050 -0.114 0.000 0.885 249 N CB -0.666 37.806 38.487 -0.025 0.000 1.162 249 N HN 0.648 nan 8.380 nan 0.000 0.512 250 N N 0.723 119.444 118.700 0.036 0.000 2.415 250 N HA -0.042 4.698 4.740 0.000 0.000 0.248 250 N C -0.726 174.822 175.510 0.064 0.000 1.271 250 N CA 0.362 53.462 53.050 0.084 0.000 0.913 250 N CB 0.770 39.352 38.487 0.159 0.000 1.129 250 N HN 0.056 nan 8.380 nan 0.000 0.444 251 E N 0.551 120.795 120.200 0.072 0.000 2.546 251 E HA 0.341 4.691 4.350 0.000 0.000 0.227 251 E C 0.701 177.338 176.600 0.062 0.000 1.009 251 E CA -0.406 56.031 56.400 0.062 0.000 0.813 251 E CB 0.149 29.895 29.700 0.078 0.000 1.269 251 E HN 0.910 nan 8.360 nan 0.000 0.432 252 G N 2.094 110.897 108.800 0.005 0.000 2.750 252 G HA2 -0.227 3.733 3.960 0.000 0.000 0.228 252 G HA3 -0.227 3.733 3.960 0.000 0.000 0.228 252 G C -0.482 174.418 174.900 0.001 0.000 1.367 252 G CA -0.510 44.572 45.100 -0.029 0.000 0.871 252 G HN 0.301 nan 8.290 nan 0.000 0.560 253 L N -1.060 120.154 121.223 -0.015 0.000 2.301 253 L HA 0.890 5.230 4.340 0.000 0.000 0.249 253 L C 0.042 176.946 176.870 0.056 0.000 1.069 253 L CA -0.645 54.193 54.840 -0.003 0.000 0.865 253 L CB 1.564 43.550 42.059 -0.120 0.000 1.467 253 L HN 1.057 nan 8.230 nan 0.000 0.419 254 F N -0.571 119.342 119.950 -0.061 0.000 2.593 254 F HA 0.823 5.350 4.527 0.000 0.000 0.320 254 F C -0.377 175.287 175.800 -0.226 0.000 1.060 254 F CA -0.897 56.976 58.000 -0.212 0.000 0.940 254 F CB 1.785 40.583 39.000 -0.338 0.000 1.268 254 F HN 0.438 nan 8.300 nan 0.000 0.475 255 S N 2.436 118.020 115.700 -0.193 0.000 2.526 255 S HA 0.887 5.357 4.470 0.000 0.000 0.293 255 S C -1.225 173.282 174.600 -0.155 0.000 1.092 255 S CA -0.665 57.431 58.200 -0.174 0.000 0.980 255 S CB 1.789 64.906 63.200 -0.138 0.000 1.048 255 S HN 1.343 nan 8.310 nan 0.000 0.483 256 L N -0.453 120.743 121.223 -0.046 0.000 2.469 256 L HA 0.982 5.322 4.340 0.000 0.000 0.256 256 L C -1.653 175.210 176.870 -0.012 0.000 1.006 256 L CA -0.988 53.834 54.840 -0.029 0.000 0.832 256 L CB 1.525 43.614 42.059 0.050 0.000 1.421 256 L HN 0.485 nan 8.230 nan 0.000 0.410 257 V N 0.718 120.644 119.914 0.020 0.000 2.531 257 V HA 0.910 5.030 4.120 0.000 0.000 0.301 257 V C 0.319 176.477 176.094 0.106 0.000 1.034 257 V CA 0.075 62.392 62.300 0.027 0.000 0.865 257 V CB 1.441 33.253 31.823 -0.017 0.000 0.995 257 V HN 1.136 nan 8.190 nan 0.000 0.424 258 G N 2.991 111.848 108.800 0.095 0.000 2.482 258 G HA2 0.698 4.658 3.960 0.000 0.000 0.317 258 G HA3 0.698 4.658 3.960 0.000 0.000 0.317 258 G C -1.156 173.900 174.900 0.260 0.000 1.241 258 G CA -0.922 44.255 45.100 0.128 0.000 0.967 258 G HN 0.626 nan 8.290 nan 0.000 0.482 259 R N 1.110 121.779 120.500 0.281 0.000 2.343 259 R HA 0.407 4.747 4.340 0.000 0.000 0.320 259 R C 0.026 176.409 176.300 0.138 0.000 0.956 259 R CA -0.735 55.436 56.100 0.118 0.000 0.836 259 R CB 0.941 31.236 30.300 -0.007 0.000 1.151 259 R HN 0.438 nan 8.270 nan 0.000 0.450 260 K N 5.751 126.184 120.400 0.054 0.000 2.368 260 K HA 0.225 4.545 4.320 0.000 0.000 0.282 260 K C -2.098 174.402 176.600 -0.167 0.000 1.035 260 K CA -1.666 54.519 56.287 -0.171 0.000 0.973 260 K CB 0.608 33.040 32.500 -0.113 0.000 0.957 260 K HN 0.413 nan 8.250 nan 0.000 0.474 261 P HA -0.023 nan 4.420 nan 0.000 0.267 261 P C -0.222 177.014 177.300 -0.106 0.000 1.200 261 P CA -0.142 62.883 63.100 -0.125 0.000 0.772 261 P CB 0.683 32.310 31.700 -0.122 0.000 0.855 262 G N 0.000 108.751 108.800 -0.081 0.000 5.446 262 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 262 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 262 G CA 0.000 45.061 45.100 -0.065 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925