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 1ktn_1_B DATA FIRST_RESID 2 DATA SEQUENCE TDLKASSLRA LKLMDLTTLN DDDTDEKVIA LCHQAKTPVG NTAAICIYPR DATA SEQUENCE FIPIARKTLK EQGTPEIRIA TVTNFPHGND DIDIALAETR AAIAYGADEV DATA SEQUENCE DVVFPYRALM AGNEQVGFDL VKACKEACAA ANVLLKVIIE TGELKDEALI DATA SEQUENCE RKASEISIKA GADFIKTSTG KVAVNATPES ARIMMEVIRD MGVEKTVGFK DATA SEQUENCE PAGGVRTAED AQKYLAIADE LFGADWADAR HYRFGASSLL ASLLKALGH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.706 174.700 0.010 0.000 1.109 2 T CA 0.000 62.104 62.100 0.007 0.000 1.349 2 T CB 0.000 68.872 68.868 0.007 0.000 0.612 3 D N 1.844 122.249 120.400 0.009 0.000 2.097 3 D HA -0.010 4.630 4.640 -0.001 0.000 0.195 3 D C 1.939 178.247 176.300 0.013 0.000 0.989 3 D CA 0.851 54.858 54.000 0.012 0.000 0.827 3 D CB -0.125 40.680 40.800 0.009 0.000 0.966 3 D HN 0.170 nan 8.370 nan 0.000 0.456 4 L N 0.842 122.070 121.223 0.010 0.000 2.093 4 L HA -0.088 4.251 4.340 -0.001 0.000 0.208 4 L C 1.684 178.560 176.870 0.010 0.000 1.085 4 L CA 1.732 56.577 54.840 0.009 0.000 0.755 4 L CB -0.254 41.807 42.059 0.004 0.000 0.904 4 L HN -0.104 nan 8.230 nan 0.000 0.435 5 K N -0.713 119.693 120.400 0.011 0.000 2.057 5 K HA -0.070 4.249 4.320 -0.001 0.000 0.206 5 K C 2.096 178.708 176.600 0.020 0.000 1.050 5 K CA 1.217 57.514 56.287 0.015 0.000 0.935 5 K CB -0.340 32.168 32.500 0.015 0.000 0.715 5 K HN 0.449 nan 8.250 nan 0.000 0.439 6 A N 1.607 124.439 122.820 0.020 0.000 1.877 6 A HA -0.206 4.114 4.320 -0.001 0.000 0.216 6 A C 2.242 179.844 177.584 0.030 0.000 1.186 6 A CA 2.324 54.376 52.037 0.025 0.000 0.620 6 A CB -0.787 18.227 19.000 0.024 0.000 0.822 6 A HN 0.413 nan 8.150 nan 0.000 0.443 7 S N -0.544 115.174 115.700 0.030 0.000 2.402 7 S HA -0.107 4.363 4.470 -0.001 0.000 0.229 7 S C 2.004 176.623 174.600 0.032 0.000 1.021 7 S CA 1.567 59.791 58.200 0.040 0.000 0.974 7 S CB -0.616 62.610 63.200 0.042 0.000 0.800 7 S HN 0.430 nan 8.310 nan 0.000 0.484 8 S N 1.914 117.622 115.700 0.014 0.000 2.368 8 S HA 0.072 4.542 4.470 -0.001 0.000 0.224 8 S C 1.722 176.326 174.600 0.007 0.000 1.029 8 S CA 1.107 59.304 58.200 -0.006 0.000 0.988 8 S CB -0.587 62.611 63.200 -0.005 0.000 0.838 8 S HN 0.444 nan 8.310 nan 0.000 0.462 9 L N 2.084 123.320 121.223 0.023 0.000 2.056 9 L HA 0.055 4.395 4.340 -0.001 0.000 0.207 9 L C 2.307 179.201 176.870 0.038 0.000 1.078 9 L CA 1.641 56.497 54.840 0.027 0.000 0.749 9 L CB -0.489 41.588 42.059 0.030 0.000 0.901 9 L HN 0.130 nan 8.230 nan 0.000 0.433 10 R N -0.651 119.879 120.500 0.050 0.000 2.081 10 R HA -0.149 4.191 4.340 -0.001 0.000 0.235 10 R C 2.159 178.529 176.300 0.117 0.000 1.131 10 R CA 1.388 57.531 56.100 0.072 0.000 0.960 10 R CB -0.375 29.967 30.300 0.070 0.000 0.856 10 R HN 0.498 nan 8.270 nan 0.000 0.436 11 A N 1.304 124.197 122.820 0.122 0.000 1.902 11 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 11 A C 2.164 179.825 177.584 0.127 0.000 1.181 11 A CA 1.289 53.434 52.037 0.180 0.000 0.623 11 A CB -0.645 18.294 19.000 -0.102 0.000 0.818 11 A HN 0.467 nan 8.150 nan 0.000 0.443 12 L N -0.416 120.832 121.223 0.042 0.000 2.012 12 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 12 L C 2.145 179.049 176.870 0.055 0.000 1.073 12 L CA 2.051 56.907 54.840 0.026 0.000 0.748 12 L CB -0.256 41.806 42.059 0.003 0.000 0.891 12 L HN 0.314 nan 8.230 nan 0.000 0.431 13 K N -0.412 120.027 120.400 0.064 0.000 2.504 13 K HA -0.012 4.307 4.320 -0.001 0.000 0.195 13 K C 1.317 177.968 176.600 0.085 0.000 1.036 13 K CA 0.555 56.877 56.287 0.058 0.000 0.984 13 K CB 0.075 32.603 32.500 0.046 0.000 0.788 13 K HN 0.415 nan 8.250 nan 0.000 0.488 14 L N 0.236 121.550 121.223 0.152 0.000 2.808 14 L HA 0.251 4.591 4.340 -0.001 0.000 0.246 14 L C 0.293 177.283 176.870 0.200 0.000 1.153 14 L CA -0.350 54.604 54.840 0.189 0.000 0.956 14 L CB 0.219 42.452 42.059 0.289 0.000 1.270 14 L HN 0.124 nan 8.230 nan 0.000 0.528 15 M N 0.430 120.127 119.600 0.163 0.000 2.217 15 M HA 0.086 4.566 4.480 -0.001 0.000 0.354 15 M C -0.632 175.680 176.300 0.021 0.000 1.225 15 M CA 0.259 55.633 55.300 0.124 0.000 1.137 15 M CB 0.796 33.439 32.600 0.072 0.000 1.576 15 M HN -0.105 nan 8.290 nan 0.000 0.461 16 D N 3.785 124.175 120.400 -0.018 0.000 2.499 16 D HA 0.250 4.889 4.640 -0.001 0.000 0.225 16 D C -0.849 175.407 176.300 -0.073 0.000 1.124 16 D CA -0.404 53.544 54.000 -0.087 0.000 0.938 16 D CB 0.376 41.082 40.800 -0.157 0.000 1.014 16 D HN 0.271 nan 8.370 nan 0.000 0.517 17 L N 2.673 123.858 121.223 -0.063 0.000 2.562 17 L HA 0.166 4.506 4.340 -0.001 0.000 0.271 17 L C -0.112 176.700 176.870 -0.097 0.000 1.167 17 L CA 0.759 55.560 54.840 -0.066 0.000 0.917 17 L CB 0.015 42.039 42.059 -0.059 0.000 1.187 17 L HN 0.172 nan 8.230 nan 0.000 0.482 18 T N 3.265 117.759 114.554 -0.100 0.000 2.888 18 T HA 0.567 4.917 4.350 -0.001 0.000 0.284 18 T C -0.315 174.303 174.700 -0.136 0.000 1.017 18 T CA -0.568 61.452 62.100 -0.134 0.000 1.022 18 T CB 1.563 70.350 68.868 -0.136 0.000 1.013 18 T HN 0.628 nan 8.240 nan 0.000 0.465 19 T N 2.560 117.006 114.554 -0.180 0.000 3.335 19 T HA 0.517 4.867 4.350 -0.001 0.000 0.321 19 T C -1.396 173.153 174.700 -0.252 0.000 0.960 19 T CA -0.535 61.462 62.100 -0.172 0.000 1.034 19 T CB 0.009 68.776 68.868 -0.168 0.000 1.040 19 T HN 0.476 nan 8.240 nan 0.000 0.454 20 L N 5.420 126.507 121.223 -0.228 0.000 2.574 20 L HA 0.472 4.811 4.340 -0.001 0.000 0.258 20 L C 0.041 176.940 176.870 0.049 0.000 1.520 20 L CA -0.515 54.083 54.840 -0.404 0.000 0.775 20 L CB 0.538 42.251 42.059 -0.577 0.000 1.028 20 L HN 0.538 nan 8.230 nan 0.000 0.516 21 N N -0.426 118.371 118.700 0.162 0.000 2.384 21 N HA 0.233 4.972 4.740 -0.001 0.000 0.301 21 N C -0.104 175.570 175.510 0.273 0.000 1.133 21 N CA -0.940 52.227 53.050 0.194 0.000 0.853 21 N CB 1.907 40.444 38.487 0.084 0.000 1.241 21 N HN 0.180 nan 8.380 nan 0.000 0.502 22 D N 0.392 120.909 120.400 0.195 0.000 2.309 22 D HA -0.133 4.507 4.640 -0.001 0.000 0.212 22 D C 0.634 177.001 176.300 0.112 0.000 0.968 22 D CA 1.262 55.346 54.000 0.140 0.000 0.882 22 D CB -0.023 40.834 40.800 0.094 0.000 0.918 22 D HN 0.615 nan 8.370 nan 0.000 0.503 23 D N 0.045 120.505 120.400 0.099 0.000 2.368 23 D HA -0.037 4.602 4.640 -0.001 0.000 0.218 23 D C -0.089 176.247 176.300 0.060 0.000 1.112 23 D CA -0.320 53.721 54.000 0.069 0.000 0.834 23 D CB -0.058 40.767 40.800 0.042 0.000 0.953 23 D HN -0.159 nan 8.370 nan 0.000 0.505 24 D N 1.304 121.760 120.400 0.094 0.000 2.423 24 D HA 0.187 4.826 4.640 -0.001 0.000 0.238 24 D C 0.785 177.089 176.300 0.007 0.000 1.142 24 D CA 0.742 54.729 54.000 -0.021 0.000 0.884 24 D CB 1.304 42.088 40.800 -0.027 0.000 1.199 24 D HN 0.322 nan 8.370 nan 0.000 0.438 25 T N -2.023 112.401 114.554 -0.217 0.000 2.841 25 T HA 0.253 4.603 4.350 -0.001 0.000 0.296 25 T C 0.555 175.101 174.700 -0.258 0.000 1.166 25 T CA -0.836 61.227 62.100 -0.061 0.000 1.007 25 T CB 1.541 70.402 68.868 -0.012 0.000 1.253 25 T HN -0.033 nan 8.240 nan 0.000 0.511 26 D N 0.578 120.996 120.400 0.030 0.000 2.123 26 D HA -0.076 4.564 4.640 -0.001 0.000 0.196 26 D C 1.739 177.976 176.300 -0.106 0.000 0.992 26 D CA 1.461 55.467 54.000 0.010 0.000 0.833 26 D CB -0.083 40.779 40.800 0.104 0.000 0.954 26 D HN 0.685 nan 8.370 nan 0.000 0.455 27 E N 0.893 121.046 120.200 -0.078 0.000 2.077 27 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 27 E C 2.000 178.518 176.600 -0.136 0.000 0.989 27 E CA 0.950 57.300 56.400 -0.084 0.000 0.800 27 E CB -0.138 29.535 29.700 -0.045 0.000 0.746 27 E HN 0.287 nan 8.360 nan 0.000 0.452 28 K N 0.032 120.328 120.400 -0.173 0.000 2.097 28 K HA -0.039 4.281 4.320 -0.001 0.000 0.205 28 K C 2.051 178.498 176.600 -0.253 0.000 1.050 28 K CA 0.990 57.161 56.287 -0.193 0.000 0.938 28 K CB -0.049 32.334 32.500 -0.195 0.000 0.718 28 K HN -0.011 nan 8.250 nan 0.000 0.442 29 V N 1.626 121.331 119.914 -0.348 0.000 2.453 29 V HA -0.196 3.924 4.120 -0.001 0.000 0.247 29 V C 2.098 178.033 176.094 -0.264 0.000 1.048 29 V CA 1.391 63.488 62.300 -0.339 0.000 1.049 29 V CB -0.310 31.252 31.823 -0.434 0.000 0.672 29 V HN 0.265 nan 8.190 nan 0.000 0.457 30 I N 0.556 120.972 120.570 -0.257 0.000 2.208 30 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 30 I C 2.630 178.418 176.117 -0.547 0.000 1.097 30 I CA 1.576 62.670 61.300 -0.343 0.000 1.363 30 I CB -0.497 37.353 38.000 -0.251 0.000 1.051 30 I HN 0.303 nan 8.210 nan 0.000 0.413 31 A N 0.382 122.998 122.820 -0.340 0.000 1.933 31 A HA -0.201 4.119 4.320 -0.001 0.000 0.218 31 A C 2.242 179.721 177.584 -0.175 0.000 1.175 31 A CA 1.349 53.250 52.037 -0.226 0.000 0.628 31 A CB -0.695 18.245 19.000 -0.098 0.000 0.814 31 A HN 0.388 nan 8.150 nan 0.000 0.444 32 L N -0.428 120.684 121.223 -0.186 0.000 2.046 32 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 32 L C 2.462 179.261 176.870 -0.119 0.000 1.077 32 L CA 2.065 56.822 54.840 -0.137 0.000 0.747 32 L CB -0.583 41.382 42.059 -0.157 0.000 0.896 32 L HN 0.466 nan 8.230 nan 0.000 0.432 33 C N -0.814 118.383 119.300 -0.172 0.000 2.425 33 C HA -0.178 4.282 4.460 -0.001 0.000 0.277 33 C C 2.527 177.512 174.990 -0.010 0.000 1.280 33 C CA 1.084 60.034 59.018 -0.114 0.000 1.744 33 C CB -1.508 26.143 27.740 -0.148 0.000 1.989 33 C HN 0.636 nan 8.230 nan 0.000 0.491 34 H N -0.091 118.952 119.070 -0.045 0.000 2.389 34 H HA -0.151 4.405 4.556 -0.001 0.000 0.299 34 H C 2.371 177.675 175.328 -0.041 0.000 1.081 34 H CA 1.154 57.179 56.048 -0.039 0.000 1.345 34 H CB -0.079 29.661 29.762 -0.036 0.000 1.393 34 H HN 0.600 nan 8.280 nan 0.000 0.520 35 Q N 0.404 120.247 119.800 0.072 0.000 2.167 35 Q HA -0.072 4.268 4.340 -0.001 0.000 0.202 35 Q C 2.560 178.558 176.000 -0.003 0.000 0.970 35 Q CA 0.876 56.690 55.803 0.018 0.000 0.855 35 Q CB 0.048 28.780 28.738 -0.011 0.000 0.911 35 Q HN 0.459 nan 8.270 nan 0.000 0.438 36 A N 1.365 124.180 122.820 -0.008 0.000 2.070 36 A HA -0.141 4.178 4.320 -0.001 0.000 0.220 36 A C 1.294 178.871 177.584 -0.012 0.000 1.159 36 A CA 0.757 52.783 52.037 -0.018 0.000 0.656 36 A CB -0.166 18.818 19.000 -0.026 0.000 0.800 36 A HN 0.078 nan 8.150 nan 0.000 0.453 37 K N 1.838 122.238 120.400 -0.000 0.000 2.231 37 K HA 0.207 4.527 4.320 -0.001 0.000 0.255 37 K C 0.064 176.647 176.600 -0.027 0.000 1.108 37 K CA 0.122 56.404 56.287 -0.009 0.000 0.997 37 K CB -0.036 32.466 32.500 0.004 0.000 1.549 37 K HN 0.408 nan 8.250 nan 0.000 0.419 38 T N 0.251 114.778 114.554 -0.045 0.000 2.847 38 T HA 0.320 4.669 4.350 -0.001 0.000 0.279 38 T C -1.686 172.944 174.700 -0.115 0.000 0.984 38 T CA -1.698 60.356 62.100 -0.077 0.000 0.988 38 T CB 1.172 69.991 68.868 -0.082 0.000 1.040 38 T HN 0.232 nan 8.240 nan 0.000 0.528 39 P HA 0.050 nan 4.420 nan 0.000 0.228 39 P C 1.054 178.197 177.300 -0.261 0.000 1.151 39 P CA 0.484 63.432 63.100 -0.254 0.000 0.770 39 P CB -0.090 31.359 31.700 -0.419 0.000 0.786 40 V N -6.054 113.719 119.914 -0.235 0.000 3.380 40 V HA 0.698 4.817 4.120 -0.001 0.000 0.307 40 V C 0.541 176.596 176.094 -0.064 0.000 1.434 40 V CA 0.260 62.480 62.300 -0.133 0.000 1.075 40 V CB -0.060 31.699 31.823 -0.107 0.000 0.954 40 V HN 0.164 nan 8.190 nan 0.000 0.444 41 G N 0.368 109.130 108.800 -0.063 0.000 2.359 41 G HA2 0.088 4.047 3.960 -0.001 0.000 0.314 41 G HA3 0.088 4.047 3.960 -0.001 0.000 0.314 41 G C -1.731 173.151 174.900 -0.031 0.000 1.364 41 G CA -0.669 44.411 45.100 -0.034 0.000 0.978 41 G HN 0.262 nan 8.290 nan 0.000 0.615 42 N N 0.309 118.999 118.700 -0.018 0.000 2.466 42 N HA 0.656 5.396 4.740 -0.001 0.000 0.294 42 N C 0.796 176.302 175.510 -0.007 0.000 1.129 42 N CA 0.238 53.279 53.050 -0.014 0.000 0.931 42 N CB 1.515 39.995 38.487 -0.011 0.000 1.193 42 N HN 0.966 nan 8.380 nan 0.000 0.500 43 T N -2.385 112.163 114.554 -0.009 0.000 2.766 43 T HA 0.340 4.690 4.350 -0.001 0.000 0.295 43 T C 1.375 176.073 174.700 -0.003 0.000 1.024 43 T CA -0.401 61.698 62.100 -0.001 0.000 1.018 43 T CB 0.720 69.582 68.868 -0.010 0.000 1.002 43 T HN 0.465 nan 8.240 nan 0.000 0.532 44 A N 1.069 123.891 122.820 0.003 0.000 1.930 44 A HA 0.520 4.840 4.320 -0.001 0.000 0.217 44 A C 1.339 178.902 177.584 -0.034 0.000 1.175 44 A CA 1.144 53.175 52.037 -0.009 0.000 0.627 44 A CB -0.930 18.069 19.000 -0.002 0.000 0.815 44 A HN 1.623 nan 8.150 nan 0.000 0.443 45 A N -1.772 121.020 122.820 -0.046 0.000 2.467 45 A HA 0.609 4.929 4.320 -0.001 0.000 0.301 45 A C -0.942 176.598 177.584 -0.073 0.000 1.126 45 A CA -0.064 51.934 52.037 -0.066 0.000 0.632 45 A CB -0.045 18.898 19.000 -0.095 0.000 1.331 45 A HN 0.936 nan 8.150 nan 0.000 0.482 46 I N -2.626 117.892 120.570 -0.087 0.000 2.892 46 I HA 0.828 4.997 4.170 -0.001 0.000 0.306 46 I C -0.665 175.376 176.117 -0.126 0.000 1.078 46 I CA -0.870 60.370 61.300 -0.100 0.000 1.032 46 I CB 1.918 39.861 38.000 -0.094 0.000 1.229 46 I HN 0.751 nan 8.210 nan 0.000 0.435 47 C N 6.904 126.114 119.300 -0.151 0.000 2.381 47 C HA 0.826 5.286 4.460 -0.001 0.000 0.328 47 C C -0.277 174.579 174.990 -0.224 0.000 1.190 47 C CA -0.349 58.554 59.018 -0.191 0.000 1.369 47 C CB -0.285 27.326 27.740 -0.215 0.000 2.029 47 C HN 0.802 nan 8.230 nan 0.000 0.448 48 I N 1.899 122.341 120.570 -0.212 0.000 3.279 48 I HA 0.610 4.780 4.170 -0.001 0.000 0.315 48 I C -1.338 174.677 176.117 -0.170 0.000 1.187 48 I CA -1.075 60.109 61.300 -0.194 0.000 0.953 48 I CB 1.228 39.192 38.000 -0.060 0.000 1.279 48 I HN 0.390 nan 8.210 nan 0.000 0.465 49 Y N 1.971 122.298 120.300 0.046 0.000 2.480 49 Y HA 0.231 4.781 4.550 -0.000 0.000 0.338 49 Y C -1.627 174.185 175.900 -0.146 0.000 1.220 49 Y CA -1.188 56.887 58.100 -0.043 0.000 1.430 49 Y CB 0.023 38.499 38.460 0.028 0.000 1.311 49 Y HN 0.417 nan 8.280 nan 0.000 0.575 50 P HA -0.270 nan 4.420 nan 0.000 0.216 50 P C 1.182 177.925 177.300 -0.928 0.000 1.154 50 P CA 2.542 65.456 63.100 -0.310 0.000 0.865 50 P CB 0.079 31.742 31.700 -0.061 0.000 0.789 51 R N -1.443 118.540 120.500 -0.861 0.000 2.241 51 R HA -0.066 4.274 4.340 -0.001 0.000 0.224 51 R C 1.148 176.971 176.300 -0.795 0.000 1.101 51 R CA 1.384 56.877 56.100 -1.011 0.000 0.995 51 R CB -1.242 28.608 30.300 -0.750 0.000 0.870 51 R HN 0.179 nan 8.270 nan 0.000 0.463 52 F N 0.759 120.533 119.950 -0.294 0.000 2.727 52 F HA 0.319 4.846 4.527 -0.001 0.000 0.302 52 F C 1.771 177.464 175.800 -0.178 0.000 1.097 52 F CA -0.734 57.158 58.000 -0.180 0.000 1.330 52 F CB -0.048 38.884 39.000 -0.113 0.000 1.084 52 F HN -0.123 nan 8.300 nan 0.000 0.578 53 I N 1.040 121.534 120.570 -0.126 0.000 2.163 53 I HA -0.219 3.950 4.170 -0.001 0.000 0.243 53 I C -0.348 175.761 176.117 -0.013 0.000 1.085 53 I CA 1.459 62.716 61.300 -0.070 0.000 1.347 53 I CB -1.544 36.403 38.000 -0.089 0.000 1.044 53 I HN 0.030 nan 8.210 nan 0.000 0.408 54 P HA -0.198 nan 4.420 nan 0.000 0.215 54 P C 1.857 179.175 177.300 0.030 0.000 1.157 54 P CA 1.381 64.506 63.100 0.042 0.000 0.868 54 P CB 0.012 31.758 31.700 0.076 0.000 0.788 55 I N -0.606 119.984 120.570 0.034 0.000 2.394 55 I HA -0.133 4.037 4.170 -0.001 0.000 0.251 55 I C 1.972 178.095 176.117 0.009 0.000 1.136 55 I CA 1.073 62.391 61.300 0.031 0.000 1.425 55 I CB -1.067 36.963 38.000 0.051 0.000 1.079 55 I HN -0.179 nan 8.210 nan 0.000 0.425 56 A N 0.310 123.134 122.820 0.006 0.000 1.898 56 A HA -0.215 4.105 4.320 -0.001 0.000 0.216 56 A C 2.444 180.017 177.584 -0.017 0.000 1.181 56 A CA 1.739 53.762 52.037 -0.023 0.000 0.620 56 A CB -0.641 18.344 19.000 -0.026 0.000 0.819 56 A HN 0.411 nan 8.150 nan 0.000 0.442 57 R N 0.413 120.910 120.500 -0.004 0.000 2.091 57 R HA -0.142 4.198 4.340 -0.001 0.000 0.238 57 R C 2.138 178.441 176.300 0.004 0.000 1.136 57 R CA 2.274 58.375 56.100 0.000 0.000 0.959 57 R CB -0.457 29.848 30.300 0.009 0.000 0.856 57 R HN 0.557 nan 8.270 nan 0.000 0.437 58 K N -1.040 119.366 120.400 0.009 0.000 2.057 58 K HA -0.100 4.220 4.320 -0.001 0.000 0.207 58 K C 1.644 178.252 176.600 0.014 0.000 1.049 58 K CA 1.931 58.226 56.287 0.013 0.000 0.931 58 K CB -0.144 32.366 32.500 0.017 0.000 0.714 58 K HN 0.227 nan 8.250 nan 0.000 0.440 59 T N 1.830 116.388 114.554 0.007 0.000 2.708 59 T HA -0.109 4.240 4.350 -0.001 0.000 0.266 59 T C 1.790 176.507 174.700 0.028 0.000 1.037 59 T CA 1.379 63.487 62.100 0.014 0.000 1.146 59 T CB -0.148 68.696 68.868 -0.040 0.000 0.865 59 T HN 0.156 nan 8.240 nan 0.000 0.435 60 L N 0.675 121.902 121.223 0.008 0.000 2.083 60 L HA -0.074 4.266 4.340 -0.001 0.000 0.209 60 L C 2.711 179.590 176.870 0.015 0.000 1.083 60 L CA 1.308 56.154 54.840 0.011 0.000 0.752 60 L CB -0.464 41.592 42.059 -0.005 0.000 0.899 60 L HN 0.217 nan 8.230 nan 0.000 0.433 61 K N 0.567 120.975 120.400 0.012 0.000 2.025 61 K HA -0.175 4.145 4.320 -0.001 0.000 0.207 61 K C 1.847 178.455 176.600 0.014 0.000 1.049 61 K CA 1.383 57.676 56.287 0.011 0.000 0.933 61 K CB 0.041 32.546 32.500 0.009 0.000 0.714 61 K HN 0.337 nan 8.250 nan 0.000 0.438 62 E N 0.379 120.591 120.200 0.021 0.000 2.268 62 E HA -0.192 4.158 4.350 -0.001 0.000 0.195 62 E C 1.469 178.081 176.600 0.021 0.000 0.995 62 E CA 0.941 57.354 56.400 0.022 0.000 0.836 62 E CB 0.114 29.831 29.700 0.029 0.000 0.763 62 E HN 0.577 nan 8.360 nan 0.000 0.491 63 Q N -0.357 119.460 119.800 0.029 0.000 2.246 63 Q HA 0.202 4.542 4.340 -0.001 0.000 0.202 63 Q C 0.877 176.882 176.000 0.008 0.000 0.883 63 Q CA 0.417 56.232 55.803 0.020 0.000 0.952 63 Q CB 0.505 29.271 28.738 0.046 0.000 1.078 63 Q HN 0.125 nan 8.270 nan 0.000 0.493 64 G N 1.476 110.280 108.800 0.007 0.000 2.160 64 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.251 64 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.251 64 G C 0.316 175.217 174.900 0.001 0.000 1.008 64 G CA 0.663 45.765 45.100 0.002 0.000 0.724 64 G HN 0.622 nan 8.290 nan 0.000 0.514 65 T N -2.326 112.231 114.554 0.004 0.000 3.532 65 T HA 0.625 4.974 4.350 -0.001 0.000 0.241 65 T C -0.938 173.762 174.700 -0.001 0.000 1.238 65 T CA -0.535 61.565 62.100 0.001 0.000 1.405 65 T CB 1.863 70.733 68.868 0.002 0.000 0.971 65 T HN 0.132 nan 8.240 nan 0.000 0.640 66 P HA -0.084 nan 4.420 nan 0.000 0.230 66 P C 1.307 178.603 177.300 -0.007 0.000 1.158 66 P CA 0.773 63.871 63.100 -0.003 0.000 0.769 66 P CB 0.294 31.994 31.700 -0.001 0.000 0.807 67 E N 0.457 120.653 120.200 -0.007 0.000 2.427 67 E HA -0.044 4.305 4.350 -0.001 0.000 0.196 67 E C 0.743 177.335 176.600 -0.013 0.000 1.028 67 E CA 0.080 56.475 56.400 -0.009 0.000 0.864 67 E CB -0.589 29.107 29.700 -0.006 0.000 0.813 67 E HN 0.327 nan 8.360 nan 0.000 0.514 68 I N 3.111 123.672 120.570 -0.015 0.000 2.421 68 I HA 0.082 4.251 4.170 -0.001 0.000 0.291 68 I C 0.731 176.831 176.117 -0.029 0.000 1.089 68 I CA -0.217 61.070 61.300 -0.022 0.000 1.354 68 I CB 0.344 38.331 38.000 -0.022 0.000 1.413 68 I HN -0.157 nan 8.210 nan 0.000 0.513 69 R N 6.169 126.647 120.500 -0.037 0.000 2.679 69 R HA 0.457 4.796 4.340 -0.001 0.000 0.269 69 R C -0.487 175.779 176.300 -0.057 0.000 1.076 69 R CA -0.221 55.853 56.100 -0.045 0.000 1.160 69 R CB 0.759 31.027 30.300 -0.053 0.000 1.054 69 R HN 0.538 nan 8.270 nan 0.000 0.507 70 I N 1.773 122.310 120.570 -0.055 0.000 2.382 70 I HA 0.328 4.498 4.170 -0.001 0.000 0.285 70 I C -0.142 175.928 176.117 -0.078 0.000 1.007 70 I CA -0.484 60.778 61.300 -0.064 0.000 1.142 70 I CB 1.732 39.705 38.000 -0.044 0.000 1.289 70 I HN 0.615 nan 8.210 nan 0.000 0.453 71 A N 4.551 127.306 122.820 -0.109 0.000 2.311 71 A HA 0.898 5.217 4.320 -0.001 0.000 0.334 71 A C -0.245 177.255 177.584 -0.140 0.000 1.139 71 A CA -0.393 51.565 52.037 -0.132 0.000 0.830 71 A CB 1.905 20.797 19.000 -0.179 0.000 1.234 71 A HN 0.597 nan 8.150 nan 0.000 0.483 72 T N -1.139 113.330 114.554 -0.141 0.000 2.681 72 T HA 0.638 4.988 4.350 -0.001 0.000 0.296 72 T C -1.341 173.246 174.700 -0.189 0.000 1.157 72 T CA 0.298 62.302 62.100 -0.161 0.000 1.025 72 T CB 1.241 70.054 68.868 -0.092 0.000 1.441 72 T HN 1.790 nan 8.240 nan 0.000 0.504 73 V N 0.653 120.430 119.914 -0.228 0.000 2.823 73 V HA 0.993 5.113 4.120 -0.001 0.000 0.312 73 V C -0.387 175.668 176.094 -0.065 0.000 1.072 73 V CA -0.467 61.689 62.300 -0.241 0.000 0.937 73 V CB 1.209 32.597 31.823 -0.725 0.000 1.013 73 V HN 1.208 nan 8.190 nan 0.000 0.430 74 T N -0.678 113.897 114.554 0.036 0.000 2.883 74 T HA 0.588 4.938 4.350 -0.001 0.000 0.296 74 T C 0.126 174.899 174.700 0.121 0.000 1.117 74 T CA -0.046 62.109 62.100 0.092 0.000 1.006 74 T CB 1.413 70.320 68.868 0.066 0.000 1.191 74 T HN 1.610 nan 8.240 nan 0.000 0.508 75 N N -0.634 118.125 118.700 0.098 0.000 2.708 75 N HA -0.183 4.556 4.740 -0.001 0.000 0.249 75 N C -1.001 174.344 175.510 -0.276 0.000 1.097 75 N CA 0.574 53.635 53.050 0.018 0.000 0.710 75 N CB -1.534 36.991 38.487 0.064 0.000 1.032 75 N HN 0.680 nan 8.380 nan 0.000 0.551 76 F N 0.306 120.043 119.950 -0.356 0.000 2.480 76 F HA 0.642 5.169 4.527 -0.001 0.000 0.329 76 F C -1.552 174.108 175.800 -0.233 0.000 1.091 76 F CA -1.910 55.929 58.000 -0.268 0.000 0.972 76 F CB 1.588 40.571 39.000 -0.028 0.000 1.150 76 F HN -0.074 nan 8.300 nan 0.000 0.467 77 P HA -0.002 nan 4.420 nan 0.000 0.267 77 P C 1.068 178.119 177.300 -0.415 0.000 1.289 77 P CA 0.613 63.075 63.100 -1.064 0.000 0.866 77 P CB -0.262 30.728 31.700 -1.184 0.000 1.309 78 H N 0.372 119.386 119.070 -0.094 0.000 2.352 78 H HA -0.059 4.497 4.556 -0.001 0.000 0.299 78 H C 1.275 176.572 175.328 -0.051 0.000 1.097 78 H CA 1.195 57.219 56.048 -0.040 0.000 1.311 78 H CB -1.324 28.414 29.762 -0.040 0.000 1.377 78 H HN 0.189 nan 8.280 nan 0.000 0.504 79 G N 1.878 110.654 108.800 -0.040 0.000 2.246 79 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.273 79 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.273 79 G C -0.411 174.507 174.900 0.030 0.000 1.055 79 G CA 0.221 45.340 45.100 0.032 0.000 0.851 79 G HN 0.517 nan 8.290 nan 0.000 0.500 80 N N 0.639 119.519 118.700 0.299 0.000 2.340 80 N HA 0.277 5.017 4.740 -0.001 0.000 0.236 80 N C 1.048 176.552 175.510 -0.010 0.000 1.296 80 N CA 0.330 53.418 53.050 0.064 0.000 0.896 80 N CB 0.454 38.920 38.487 -0.035 0.000 1.127 80 N HN 0.505 nan 8.380 nan 0.000 0.442 81 D N -1.316 119.049 120.400 -0.059 0.000 2.427 81 D HA -0.046 4.594 4.640 -0.001 0.000 0.224 81 D C -0.603 175.667 176.300 -0.050 0.000 1.157 81 D CA -0.194 53.762 54.000 -0.073 0.000 0.828 81 D CB -0.336 40.413 40.800 -0.085 0.000 0.974 81 D HN 0.239 nan 8.370 nan 0.000 0.498 82 D N 1.180 121.561 120.400 -0.032 0.000 2.411 82 D HA 0.128 4.767 4.640 -0.001 0.000 0.225 82 D C 1.453 177.747 176.300 -0.011 0.000 1.156 82 D CA -0.452 53.533 54.000 -0.024 0.000 0.874 82 D CB 0.718 41.502 40.800 -0.027 0.000 1.034 82 D HN 0.099 nan 8.370 nan 0.000 0.502 83 I N 2.396 122.955 120.570 -0.017 0.000 2.286 83 I HA -0.227 3.943 4.170 -0.001 0.000 0.248 83 I C 1.675 177.791 176.117 -0.003 0.000 1.115 83 I CA 0.629 61.922 61.300 -0.012 0.000 1.392 83 I CB 0.067 38.059 38.000 -0.014 0.000 1.065 83 I HN 0.323 nan 8.210 nan 0.000 0.418 84 D N 1.156 121.554 120.400 -0.004 0.000 2.117 84 D HA -0.148 4.492 4.640 -0.001 0.000 0.197 84 D C 2.296 178.599 176.300 0.004 0.000 0.987 84 D CA 1.439 55.438 54.000 -0.002 0.000 0.829 84 D CB -0.070 40.727 40.800 -0.006 0.000 0.961 84 D HN 0.369 nan 8.370 nan 0.000 0.460 85 I N 1.222 121.797 120.570 0.009 0.000 2.202 85 I HA -0.211 3.958 4.170 -0.001 0.000 0.242 85 I C 2.573 178.716 176.117 0.044 0.000 1.091 85 I CA 0.797 62.111 61.300 0.023 0.000 1.368 85 I CB -0.209 37.805 38.000 0.023 0.000 1.058 85 I HN -0.094 nan 8.210 nan 0.000 0.410 86 A N 0.705 123.554 122.820 0.047 0.000 1.933 86 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 86 A C 2.237 179.842 177.584 0.034 0.000 1.175 86 A CA 1.539 53.608 52.037 0.054 0.000 0.628 86 A CB -0.737 18.287 19.000 0.040 0.000 0.814 86 A HN 0.386 nan 8.150 nan 0.000 0.444 87 L N -0.430 120.804 121.223 0.018 0.000 2.056 87 L HA 0.034 4.373 4.340 -0.001 0.000 0.207 87 L C 2.644 179.520 176.870 0.010 0.000 1.078 87 L CA 2.032 56.878 54.840 0.010 0.000 0.749 87 L CB -0.798 41.262 42.059 0.002 0.000 0.901 87 L HN 0.326 nan 8.230 nan 0.000 0.433 88 A N -0.690 122.136 122.820 0.010 0.000 1.902 88 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 88 A C 2.148 179.739 177.584 0.011 0.000 1.181 88 A CA 1.792 53.831 52.037 0.003 0.000 0.623 88 A CB -0.607 18.394 19.000 0.001 0.000 0.818 88 A HN 0.605 nan 8.150 nan 0.000 0.443 89 E N -0.865 119.354 120.200 0.032 0.000 2.077 89 E HA -0.129 4.220 4.350 -0.001 0.000 0.193 89 E C 2.043 178.674 176.600 0.051 0.000 0.989 89 E CA 1.562 57.993 56.400 0.052 0.000 0.800 89 E CB -0.346 29.401 29.700 0.077 0.000 0.746 89 E HN 0.587 nan 8.360 nan 0.000 0.452 90 T N 0.868 115.445 114.554 0.038 0.000 2.777 90 T HA -0.107 4.243 4.350 -0.001 0.000 0.266 90 T C 1.827 176.540 174.700 0.020 0.000 1.040 90 T CA 0.970 63.089 62.100 0.031 0.000 1.141 90 T CB -0.099 68.782 68.868 0.022 0.000 0.868 90 T HN 0.103 nan 8.240 nan 0.000 0.444 91 R N 0.820 121.323 120.500 0.006 0.000 2.115 91 R HA 0.075 4.415 4.340 -0.001 0.000 0.230 91 R C 2.763 179.046 176.300 -0.028 0.000 1.111 91 R CA 1.137 57.230 56.100 -0.011 0.000 0.976 91 R CB -0.361 29.928 30.300 -0.019 0.000 0.870 91 R HN 0.343 nan 8.270 nan 0.000 0.445 92 A N 1.185 123.987 122.820 -0.030 0.000 1.898 92 A HA -0.079 4.240 4.320 -0.001 0.000 0.216 92 A C 2.359 179.941 177.584 -0.004 0.000 1.181 92 A CA 1.546 53.528 52.037 -0.092 0.000 0.620 92 A CB -0.594 18.363 19.000 -0.070 0.000 0.819 92 A HN 0.376 nan 8.150 nan 0.000 0.442 93 A N 0.014 122.906 122.820 0.120 0.000 1.908 93 A HA -0.112 4.208 4.320 -0.001 0.000 0.218 93 A C 2.114 179.775 177.584 0.129 0.000 1.181 93 A CA 1.584 53.740 52.037 0.198 0.000 0.627 93 A CB -0.624 18.440 19.000 0.106 0.000 0.818 93 A HN 0.505 nan 8.150 nan 0.000 0.445 94 I N -0.340 120.262 120.570 0.054 0.000 2.226 94 I HA -0.278 3.892 4.170 -0.001 0.000 0.245 94 I C 2.954 179.083 176.117 0.021 0.000 1.100 94 I CA 1.067 62.385 61.300 0.029 0.000 1.374 94 I CB -0.313 37.691 38.000 0.007 0.000 1.057 94 I HN 0.359 nan 8.210 nan 0.000 0.413 95 A N -0.014 122.793 122.820 -0.021 0.000 1.933 95 A HA -0.231 4.088 4.320 -0.001 0.000 0.218 95 A C 2.123 179.688 177.584 -0.031 0.000 1.175 95 A CA 1.434 53.432 52.037 -0.066 0.000 0.628 95 A CB -0.911 17.997 19.000 -0.154 0.000 0.814 95 A HN 0.393 nan 8.150 nan 0.000 0.444 96 Y N -0.810 119.478 120.300 -0.020 0.000 2.274 96 Y HA 0.142 4.691 4.550 -0.001 0.000 0.290 96 Y C 2.033 177.923 175.900 -0.016 0.000 1.145 96 Y CA 1.021 59.108 58.100 -0.021 0.000 1.203 96 Y CB -0.139 38.306 38.460 -0.025 0.000 0.984 96 Y HN 0.491 nan 8.280 nan 0.000 0.533 97 G N -1.478 107.409 108.800 0.145 0.000 2.155 97 G HA2 0.009 3.969 3.960 -0.001 0.000 0.130 97 G HA3 0.009 3.969 3.960 -0.001 0.000 0.130 97 G C 0.081 175.010 174.900 0.048 0.000 1.027 97 G CA -0.407 44.737 45.100 0.074 0.000 0.705 97 G HN 0.517 nan 8.290 nan 0.000 0.496 98 A N 0.078 122.930 122.820 0.052 0.000 2.483 98 A HA 0.525 4.845 4.320 -0.001 0.000 0.238 98 A C 1.142 178.726 177.584 -0.000 0.000 1.070 98 A CA 0.927 52.973 52.037 0.015 0.000 0.770 98 A CB 0.355 19.364 19.000 0.014 0.000 1.008 98 A HN 0.176 nan 8.150 nan 0.000 0.497 99 D N 0.509 120.898 120.400 -0.019 0.000 2.301 99 D HA 0.074 4.714 4.640 -0.001 0.000 0.206 99 D C 0.061 176.342 176.300 -0.031 0.000 0.979 99 D CA 1.106 55.092 54.000 -0.023 0.000 0.874 99 D CB 0.414 41.196 40.800 -0.031 0.000 0.968 99 D HN 0.785 nan 8.370 nan 0.000 0.510 100 E N -0.100 120.071 120.200 -0.048 0.000 2.356 100 E HA 0.490 4.840 4.350 -0.001 0.000 0.275 100 E C -1.258 175.302 176.600 -0.065 0.000 0.904 100 E CA -0.667 55.696 56.400 -0.061 0.000 0.757 100 E CB 3.360 32.995 29.700 -0.108 0.000 1.232 100 E HN -0.282 nan 8.360 nan 0.000 0.442 101 V N 1.904 121.787 119.914 -0.052 0.000 2.487 101 V HA 0.262 4.381 4.120 -0.001 0.000 0.298 101 V C -1.209 174.855 176.094 -0.051 0.000 1.028 101 V CA -0.866 61.408 62.300 -0.045 0.000 0.860 101 V CB 1.818 33.635 31.823 -0.012 0.000 0.991 101 V HN 0.628 nan 8.190 nan 0.000 0.427 102 D N 3.398 123.755 120.400 -0.072 0.000 2.443 102 D HA 0.393 5.033 4.640 -0.001 0.000 0.221 102 D C -0.361 175.944 176.300 0.008 0.000 1.097 102 D CA 0.115 54.080 54.000 -0.058 0.000 0.865 102 D CB 1.820 42.551 40.800 -0.115 0.000 1.034 102 D HN 0.300 nan 8.370 nan 0.000 0.511 103 V N 2.925 122.868 119.914 0.048 0.000 2.617 103 V HA 0.370 4.490 4.120 -0.001 0.000 0.298 103 V C -0.369 175.807 176.094 0.138 0.000 1.048 103 V CA -0.558 61.794 62.300 0.087 0.000 0.964 103 V CB 1.818 33.683 31.823 0.069 0.000 1.004 103 V HN 0.242 nan 8.190 nan 0.000 0.466 104 V N 7.204 127.211 119.914 0.155 0.000 2.432 104 V HA 0.246 4.365 4.120 -0.001 0.000 0.271 104 V C 0.085 176.310 176.094 0.219 0.000 1.046 104 V CA -0.335 62.081 62.300 0.193 0.000 0.945 104 V CB 0.855 32.764 31.823 0.142 0.000 0.992 104 V HN 0.754 nan 8.190 nan 0.000 0.471 105 F N 8.564 128.595 119.950 0.135 0.000 2.506 105 F HA 0.323 4.850 4.527 -0.001 0.000 0.351 105 F C -1.580 174.310 175.800 0.150 0.000 1.136 105 F CA -1.930 56.149 58.000 0.132 0.000 1.298 105 F CB 0.924 40.008 39.000 0.139 0.000 1.145 105 F HN 0.356 nan 8.300 nan 0.000 0.593 106 P HA 0.000 nan 4.420 nan 0.000 0.244 106 P C -0.326 176.962 177.300 -0.019 0.000 1.769 106 P CA 0.142 63.102 63.100 -0.233 0.000 1.102 106 P CB -0.832 30.676 31.700 -0.321 0.000 1.937 107 Y N 1.919 122.393 120.300 0.289 0.000 2.293 107 Y HA -0.051 4.499 4.550 -0.001 0.000 0.291 107 Y C 2.135 178.144 175.900 0.181 0.000 1.137 107 Y CA 0.627 58.934 58.100 0.345 0.000 1.202 107 Y CB -1.028 37.587 38.460 0.258 0.000 0.990 107 Y HN -0.044 nan 8.280 nan 0.000 0.537 108 R N 0.814 121.139 120.500 -0.291 0.000 2.115 108 R HA -0.028 4.312 4.340 -0.001 0.000 0.230 108 R C 2.584 178.872 176.300 -0.020 0.000 1.111 108 R CA 1.008 57.035 56.100 -0.122 0.000 0.976 108 R CB -0.483 29.668 30.300 -0.247 0.000 0.870 108 R HN 0.538 nan 8.270 nan 0.000 0.445 109 A N 1.268 124.062 122.820 -0.044 0.000 1.902 109 A HA -0.154 4.166 4.320 -0.001 0.000 0.217 109 A C 2.064 179.682 177.584 0.058 0.000 1.181 109 A CA 0.998 53.028 52.037 -0.011 0.000 0.623 109 A CB -0.397 18.570 19.000 -0.055 0.000 0.818 109 A HN 0.236 nan 8.150 nan 0.000 0.443 110 L N -0.581 120.726 121.223 0.140 0.000 2.046 110 L HA -0.082 4.257 4.340 -0.001 0.000 0.208 110 L C 2.388 179.349 176.870 0.150 0.000 1.077 110 L CA 2.052 57.015 54.840 0.205 0.000 0.747 110 L CB -0.484 41.806 42.059 0.385 0.000 0.896 110 L HN 0.430 nan 8.230 nan 0.000 0.432 111 M N -0.890 118.800 119.600 0.149 0.000 2.279 111 M HA -0.091 4.389 4.480 -0.001 0.000 0.264 111 M C 1.812 178.158 176.300 0.078 0.000 1.062 111 M CA 1.422 56.792 55.300 0.117 0.000 1.099 111 M CB -0.405 32.275 32.600 0.135 0.000 1.394 111 M HN 0.417 nan 8.290 nan 0.000 0.426 112 A N -0.303 122.555 122.820 0.063 0.000 2.278 112 A HA 0.451 4.771 4.320 -0.001 0.000 0.212 112 A C 1.562 179.171 177.584 0.041 0.000 1.213 112 A CA 0.584 52.645 52.037 0.041 0.000 0.840 112 A CB -0.731 18.283 19.000 0.023 0.000 0.866 112 A HN 0.630 nan 8.150 nan 0.000 0.489 113 G N -0.405 108.428 108.800 0.055 0.000 2.157 113 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.248 113 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.248 113 G C 0.012 174.942 174.900 0.050 0.000 0.979 113 G CA 0.185 45.315 45.100 0.051 0.000 0.650 113 G HN 0.610 nan 8.290 nan 0.000 0.529 114 N N 0.867 119.600 118.700 0.055 0.000 2.527 114 N HA 0.400 5.140 4.740 -0.001 0.000 0.236 114 N C 1.096 176.652 175.510 0.076 0.000 0.999 114 N CA -0.180 52.898 53.050 0.046 0.000 0.935 114 N CB 0.724 39.224 38.487 0.022 0.000 1.132 114 N HN 0.515 nan 8.380 nan 0.000 0.511 115 E N 1.638 121.891 120.200 0.088 0.000 2.340 115 E HA -0.096 4.253 4.350 -0.001 0.000 0.194 115 E C 0.819 177.501 176.600 0.135 0.000 0.996 115 E CA 0.273 56.758 56.400 0.142 0.000 0.869 115 E CB 0.376 30.153 29.700 0.128 0.000 0.835 115 E HN 0.508 nan 8.360 nan 0.000 0.493 116 Q N 1.225 121.070 119.800 0.076 0.000 2.079 116 Q HA -0.113 4.227 4.340 -0.001 0.000 0.200 116 Q C 2.124 178.181 176.000 0.095 0.000 0.974 116 Q CA 1.053 56.902 55.803 0.076 0.000 0.840 116 Q CB -0.337 28.416 28.738 0.025 0.000 0.898 116 Q HN 0.182 nan 8.270 nan 0.000 0.430 117 V N -0.190 119.742 119.914 0.029 0.000 2.407 117 V HA -0.160 3.960 4.120 -0.001 0.000 0.248 117 V C 1.871 177.910 176.094 -0.092 0.000 1.055 117 V CA 2.328 64.615 62.300 -0.021 0.000 1.049 117 V CB -0.861 30.929 31.823 -0.055 0.000 0.662 117 V HN 0.562 nan 8.190 nan 0.000 0.455 118 G N -1.299 107.396 108.800 -0.174 0.000 2.402 118 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.216 118 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.216 118 G C 1.526 176.372 174.900 -0.091 0.000 1.162 118 G CA 1.013 45.811 45.100 -0.503 0.000 0.777 118 G HN 0.569 nan 8.290 nan 0.000 0.539 119 F N 2.027 121.981 119.950 0.006 0.000 2.102 119 F HA -0.055 4.471 4.527 -0.001 0.000 0.298 119 F C 2.207 178.021 175.800 0.023 0.000 1.105 119 F CA 1.941 59.982 58.000 0.069 0.000 1.239 119 F CB -0.077 38.967 39.000 0.072 0.000 0.991 119 F HN 0.082 nan 8.300 nan 0.000 0.474 120 D N 0.536 121.077 120.400 0.236 0.000 2.144 120 D HA -0.185 4.455 4.640 -0.001 0.000 0.199 120 D C 2.341 178.628 176.300 -0.021 0.000 0.984 120 D CA 1.316 55.386 54.000 0.117 0.000 0.834 120 D CB -0.601 40.275 40.800 0.126 0.000 0.955 120 D HN 0.396 nan 8.370 nan 0.000 0.465 121 L N 0.210 121.399 121.223 -0.056 0.000 2.027 121 L HA -0.152 4.187 4.340 -0.001 0.000 0.206 121 L C 2.203 179.029 176.870 -0.074 0.000 1.074 121 L CA 0.915 55.710 54.840 -0.075 0.000 0.745 121 L CB -0.040 41.946 42.059 -0.122 0.000 0.898 121 L HN -0.114 nan 8.230 nan 0.000 0.433 122 V N 0.117 119.976 119.914 -0.092 0.000 2.343 122 V HA -0.322 3.798 4.120 -0.001 0.000 0.247 122 V C 2.548 178.569 176.094 -0.122 0.000 1.051 122 V CA 2.180 64.442 62.300 -0.064 0.000 1.036 122 V CB -0.611 31.205 31.823 -0.013 0.000 0.654 122 V HN 0.480 nan 8.190 nan 0.000 0.451 123 K N 0.261 120.521 120.400 -0.234 0.000 2.063 123 K HA -0.205 4.115 4.320 -0.001 0.000 0.208 123 K C 2.189 178.728 176.600 -0.101 0.000 1.048 123 K CA 1.666 57.815 56.287 -0.231 0.000 0.928 123 K CB -0.353 31.942 32.500 -0.341 0.000 0.713 123 K HN 0.423 nan 8.250 nan 0.000 0.442 124 A N 0.704 123.483 122.820 -0.067 0.000 1.877 124 A HA -0.181 4.138 4.320 -0.001 0.000 0.216 124 A C 2.426 179.995 177.584 -0.025 0.000 1.186 124 A CA 1.728 53.746 52.037 -0.031 0.000 0.620 124 A CB -0.989 18.000 19.000 -0.018 0.000 0.822 124 A HN 0.579 nan 8.150 nan 0.000 0.443 125 C N -0.878 118.406 119.300 -0.026 0.000 2.440 125 C HA -0.009 4.450 4.460 -0.001 0.000 0.278 125 C C 2.685 177.667 174.990 -0.014 0.000 1.295 125 C CA 1.401 60.412 59.018 -0.012 0.000 1.738 125 C CB -0.780 26.959 27.740 -0.001 0.000 1.987 125 C HN 0.715 nan 8.230 nan 0.000 0.492 126 K N 1.715 122.099 120.400 -0.026 0.000 2.057 126 K HA -0.122 4.197 4.320 -0.001 0.000 0.207 126 K C 1.774 178.363 176.600 -0.019 0.000 1.049 126 K CA 1.636 57.909 56.287 -0.023 0.000 0.931 126 K CB -0.441 32.034 32.500 -0.041 0.000 0.714 126 K HN 0.538 nan 8.250 nan 0.000 0.440 127 E N -0.316 119.870 120.200 -0.023 0.000 2.085 127 E HA -0.192 4.158 4.350 -0.001 0.000 0.194 127 E C 1.949 178.544 176.600 -0.009 0.000 0.994 127 E CA 1.220 57.611 56.400 -0.014 0.000 0.801 127 E CB -0.226 29.467 29.700 -0.012 0.000 0.743 127 E HN 0.462 nan 8.360 nan 0.000 0.453 128 A N 0.716 123.531 122.820 -0.009 0.000 1.877 128 A HA -0.194 4.126 4.320 -0.001 0.000 0.216 128 A C 2.456 180.038 177.584 -0.004 0.000 1.186 128 A CA 1.291 53.324 52.037 -0.006 0.000 0.620 128 A CB -0.856 18.142 19.000 -0.005 0.000 0.822 128 A HN 0.363 nan 8.150 nan 0.000 0.443 129 C N -1.051 118.247 119.300 -0.003 0.000 2.432 129 C HA 0.076 4.535 4.460 -0.001 0.000 0.277 129 C C 3.343 178.331 174.990 -0.002 0.000 1.249 129 C CA 0.747 59.764 59.018 -0.002 0.000 1.725 129 C CB -1.357 26.384 27.740 0.001 0.000 2.028 129 C HN 0.702 nan 8.230 nan 0.000 0.477 130 A N 0.641 123.459 122.820 -0.004 0.000 1.908 130 A HA -0.016 4.303 4.320 -0.001 0.000 0.218 130 A C 2.339 179.921 177.584 -0.003 0.000 1.181 130 A CA 2.181 54.215 52.037 -0.004 0.000 0.627 130 A CB -0.923 18.074 19.000 -0.005 0.000 0.818 130 A HN 0.615 nan 8.150 nan 0.000 0.445 131 A N -0.860 121.958 122.820 -0.003 0.000 2.070 131 A HA 0.276 4.595 4.320 -0.001 0.000 0.220 131 A C 2.021 179.603 177.584 -0.003 0.000 1.159 131 A CA 1.724 53.759 52.037 -0.003 0.000 0.656 131 A CB -0.522 18.476 19.000 -0.004 0.000 0.800 131 A HN 1.155 nan 8.150 nan 0.000 0.453 132 A N -1.080 121.738 122.820 -0.003 0.000 2.465 132 A HA 0.332 4.651 4.320 -0.001 0.000 0.255 132 A C 0.529 178.112 177.584 -0.002 0.000 1.274 132 A CA 0.132 52.167 52.037 -0.003 0.000 0.920 132 A CB -0.230 18.768 19.000 -0.003 0.000 1.033 132 A HN 0.428 nan 8.150 nan 0.000 0.516 133 N N -0.585 118.114 118.700 -0.003 0.000 2.740 133 N HA -0.127 4.613 4.740 -0.001 0.000 0.248 133 N C -0.588 174.920 175.510 -0.004 0.000 1.062 133 N CA 1.056 54.103 53.050 -0.003 0.000 0.704 133 N CB -1.447 37.038 38.487 -0.004 0.000 0.968 133 N HN 0.267 nan 8.380 nan 0.000 0.547 134 V N 1.171 121.083 119.914 -0.003 0.000 2.495 134 V HA 0.439 4.559 4.120 -0.001 0.000 0.298 134 V C 0.829 176.923 176.094 0.001 0.000 1.031 134 V CA -0.754 61.544 62.300 -0.003 0.000 0.871 134 V CB 2.353 34.175 31.823 -0.002 0.000 0.988 134 V HN 0.112 nan 8.190 nan 0.000 0.432 135 L N 4.531 125.756 121.223 0.004 0.000 2.395 135 L HA 0.465 4.805 4.340 -0.001 0.000 0.269 135 L C -0.469 176.415 176.870 0.023 0.000 1.133 135 L CA -0.409 54.447 54.840 0.025 0.000 0.812 135 L CB 1.218 43.311 42.059 0.058 0.000 1.125 135 L HN 0.459 nan 8.230 nan 0.000 0.452 136 L N 3.770 125.020 121.223 0.045 0.000 2.325 136 L HA 0.409 4.748 4.340 -0.001 0.000 0.281 136 L C -0.639 176.276 176.870 0.076 0.000 1.004 136 L CA -0.134 54.728 54.840 0.038 0.000 0.823 136 L CB 0.983 43.058 42.059 0.027 0.000 1.236 136 L HN 0.432 nan 8.230 nan 0.000 0.415 137 K N 4.198 124.621 120.400 0.037 0.000 2.156 137 K HA 0.704 5.023 4.320 -0.001 0.000 0.254 137 K C -1.347 175.285 176.600 0.053 0.000 0.950 137 K CA -0.945 55.375 56.287 0.054 0.000 0.849 137 K CB 2.491 34.930 32.500 -0.101 0.000 1.100 137 K HN 0.359 nan 8.250 nan 0.000 0.434 138 V N 3.949 123.913 119.914 0.083 0.000 2.444 138 V HA 0.335 4.455 4.120 -0.001 0.000 0.294 138 V C -0.212 175.937 176.094 0.092 0.000 1.022 138 V CA -0.832 61.535 62.300 0.110 0.000 0.850 138 V CB 1.302 33.216 31.823 0.151 0.000 0.992 138 V HN 0.632 nan 8.190 nan 0.000 0.426 139 I N 6.102 126.739 120.570 0.112 0.000 2.337 139 I HA 0.275 4.444 4.170 -0.001 0.000 0.291 139 I C 1.271 177.462 176.117 0.123 0.000 1.046 139 I CA -0.046 61.307 61.300 0.087 0.000 1.324 139 I CB 1.105 39.172 38.000 0.112 0.000 1.409 139 I HN 0.726 nan 8.210 nan 0.000 0.494 140 I N 1.703 122.292 120.570 0.032 0.000 3.783 140 I HA 0.269 4.439 4.170 -0.001 0.000 0.310 140 I C 0.413 176.476 176.117 -0.091 0.000 1.274 140 I CA 0.034 61.325 61.300 -0.016 0.000 1.294 140 I CB -0.004 37.896 38.000 -0.167 0.000 1.051 140 I HN 0.609 nan 8.210 nan 0.000 0.435 141 E N 2.506 122.617 120.200 -0.149 0.000 2.313 141 E HA -0.192 4.158 4.350 -0.001 0.000 0.190 141 E C 1.058 177.486 176.600 -0.286 0.000 1.406 141 E CA 0.755 56.961 56.400 -0.324 0.000 0.668 141 E CB -1.409 27.801 29.700 -0.817 0.000 1.135 141 E HN 0.781 nan 8.360 nan 0.000 0.375 142 T N -2.375 112.099 114.554 -0.135 0.000 2.778 142 T HA -0.196 4.153 4.350 -0.001 0.000 0.269 142 T C 1.926 176.580 174.700 -0.078 0.000 1.050 142 T CA 1.400 63.454 62.100 -0.076 0.000 1.137 142 T CB -0.396 68.469 68.868 -0.006 0.000 0.860 142 T HN 0.461 nan 8.240 nan 0.000 0.468 143 G N 1.160 109.906 108.800 -0.090 0.000 2.422 143 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.218 143 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.218 143 G C 1.707 176.561 174.900 -0.077 0.000 1.146 143 G CA 0.585 45.646 45.100 -0.064 0.000 0.769 143 G HN 0.470 nan 8.290 nan 0.000 0.547 144 E N 0.106 120.210 120.200 -0.161 0.000 2.140 144 E HA 0.123 4.473 4.350 -0.001 0.000 0.191 144 E C 2.729 179.306 176.600 -0.039 0.000 0.973 144 E CA 0.011 56.346 56.400 -0.110 0.000 0.829 144 E CB -0.189 29.381 29.700 -0.218 0.000 0.781 144 E HN 0.406 nan 8.360 nan 0.000 0.466 145 L N 0.715 121.890 121.223 -0.080 0.000 2.046 145 L HA -0.215 4.125 4.340 -0.001 0.000 0.208 145 L C 1.519 178.396 176.870 0.012 0.000 1.077 145 L CA 1.414 56.256 54.840 0.004 0.000 0.747 145 L CB -0.305 41.744 42.059 -0.017 0.000 0.896 145 L HN 0.123 nan 8.230 nan 0.000 0.432 146 K N -1.710 118.686 120.400 -0.007 0.000 8.623 146 K HA -0.236 4.083 4.320 -0.001 0.000 0.494 146 K C 0.136 176.741 176.600 0.010 0.000 0.366 146 K CA 2.068 58.358 56.287 0.005 0.000 1.954 146 K CB -1.525 30.983 32.500 0.014 0.000 0.699 146 K HN 0.310 nan 8.250 nan 0.000 0.968 147 D N 1.481 121.890 120.400 0.015 0.000 2.389 147 D HA 0.008 4.647 4.640 -0.001 0.000 0.247 147 D C 1.029 177.335 176.300 0.009 0.000 1.128 147 D CA 0.223 54.232 54.000 0.014 0.000 0.884 147 D CB 1.375 42.187 40.800 0.020 0.000 1.194 147 D HN 0.292 nan 8.370 nan 0.000 0.441 148 E N 2.024 122.227 120.200 0.006 0.000 2.097 148 E HA -0.259 4.090 4.350 -0.001 0.000 0.196 148 E C 1.752 178.352 176.600 0.001 0.000 1.000 148 E CA 1.305 57.706 56.400 0.001 0.000 0.804 148 E CB 0.128 29.827 29.700 -0.002 0.000 0.740 148 E HN 0.556 nan 8.360 nan 0.000 0.454 149 A N 0.886 123.710 122.820 0.006 0.000 1.908 149 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 149 A C 2.203 179.793 177.584 0.011 0.000 1.181 149 A CA 1.263 53.305 52.037 0.009 0.000 0.627 149 A CB -0.654 18.355 19.000 0.013 0.000 0.818 149 A HN 0.320 nan 8.150 nan 0.000 0.445 150 L N -0.725 120.508 121.223 0.016 0.000 2.093 150 L HA -0.128 4.212 4.340 -0.001 0.000 0.208 150 L C 2.452 179.318 176.870 -0.007 0.000 1.085 150 L CA 0.982 55.835 54.840 0.021 0.000 0.755 150 L CB -0.390 41.693 42.059 0.039 0.000 0.904 150 L HN 0.389 nan 8.230 nan 0.000 0.435 151 I N -0.595 119.967 120.570 -0.013 0.000 2.226 151 I HA -0.283 3.886 4.170 -0.001 0.000 0.245 151 I C 2.710 178.803 176.117 -0.039 0.000 1.100 151 I CA 1.217 62.498 61.300 -0.031 0.000 1.374 151 I CB -0.263 37.728 38.000 -0.014 0.000 1.057 151 I HN 0.211 nan 8.210 nan 0.000 0.413 152 R N 0.579 121.066 120.500 -0.022 0.000 2.075 152 R HA -0.193 4.147 4.340 -0.001 0.000 0.232 152 R C 2.322 178.609 176.300 -0.021 0.000 1.126 152 R CA 1.215 57.304 56.100 -0.019 0.000 0.963 152 R CB -0.308 29.987 30.300 -0.009 0.000 0.858 152 R HN 0.088 nan 8.270 nan 0.000 0.435 153 K N 1.198 121.590 120.400 -0.014 0.000 2.026 153 K HA -0.070 4.249 4.320 -0.001 0.000 0.208 153 K C 1.871 178.443 176.600 -0.047 0.000 1.048 153 K CA 1.763 58.050 56.287 0.001 0.000 0.929 153 K CB -0.412 32.106 32.500 0.030 0.000 0.713 153 K HN 0.144 nan 8.250 nan 0.000 0.439 154 A N -0.126 122.605 122.820 -0.148 0.000 1.933 154 A HA -0.123 4.197 4.320 -0.001 0.000 0.218 154 A C 2.270 179.620 177.584 -0.390 0.000 1.175 154 A CA 2.134 53.890 52.037 -0.467 0.000 0.628 154 A CB -0.796 17.864 19.000 -0.567 0.000 0.814 154 A HN 0.374 nan 8.150 nan 0.000 0.444 155 S N -0.680 114.910 115.700 -0.182 0.000 2.356 155 S HA -0.178 4.292 4.470 -0.001 0.000 0.223 155 S C 1.979 176.564 174.600 -0.026 0.000 1.032 155 S CA 1.374 59.524 58.200 -0.083 0.000 1.005 155 S CB -0.309 62.877 63.200 -0.023 0.000 0.867 155 S HN 0.776 nan 8.310 nan 0.000 0.449 156 E N 1.085 121.282 120.200 -0.005 0.000 2.058 156 E HA -0.173 4.177 4.350 -0.001 0.000 0.194 156 E C 1.977 178.633 176.600 0.093 0.000 0.997 156 E CA 1.275 57.701 56.400 0.043 0.000 0.801 156 E CB -0.257 29.470 29.700 0.044 0.000 0.746 156 E HN 0.490 nan 8.360 nan 0.000 0.450 157 I N 0.807 121.445 120.570 0.114 0.000 2.179 157 I HA -0.265 3.905 4.170 -0.001 0.000 0.242 157 I C 2.601 178.864 176.117 0.242 0.000 1.088 157 I CA 1.120 62.573 61.300 0.255 0.000 1.357 157 I CB -0.282 37.937 38.000 0.364 0.000 1.051 157 I HN 0.105 nan 8.210 nan 0.000 0.409 158 S N 0.891 116.680 115.700 0.148 0.000 2.370 158 S HA -0.149 4.320 4.470 -0.001 0.000 0.226 158 S C 2.013 176.659 174.600 0.076 0.000 1.033 158 S CA 1.371 59.652 58.200 0.135 0.000 1.011 158 S CB -0.350 62.889 63.200 0.065 0.000 0.852 158 S HN 0.328 nan 8.310 nan 0.000 0.457 159 I N 1.316 121.928 120.570 0.070 0.000 2.179 159 I HA -0.214 3.956 4.170 -0.001 0.000 0.242 159 I C 2.352 178.510 176.117 0.069 0.000 1.088 159 I CA 1.248 62.584 61.300 0.060 0.000 1.357 159 I CB -0.269 37.766 38.000 0.059 0.000 1.051 159 I HN 0.217 nan 8.210 nan 0.000 0.409 160 K N 0.790 121.263 120.400 0.122 0.000 2.147 160 K HA -0.112 4.208 4.320 -0.001 0.000 0.205 160 K C 2.015 178.688 176.600 0.123 0.000 1.049 160 K CA 1.405 57.806 56.287 0.190 0.000 0.936 160 K CB -0.205 32.489 32.500 0.325 0.000 0.722 160 K HN 0.316 nan 8.250 nan 0.000 0.446 161 A N 0.215 122.980 122.820 -0.091 0.000 2.206 161 A HA 0.141 4.461 4.320 -0.001 0.000 0.211 161 A C 1.379 178.819 177.584 -0.241 0.000 1.158 161 A CA 1.046 52.773 52.037 -0.516 0.000 0.761 161 A CB -0.104 18.515 19.000 -0.634 0.000 0.801 161 A HN 0.425 nan 8.150 nan 0.000 0.473 162 G N -2.370 106.379 108.800 -0.085 0.000 2.159 162 G HA2 0.210 4.170 3.960 -0.001 0.000 0.170 162 G HA3 0.210 4.170 3.960 -0.001 0.000 0.170 162 G C 0.325 175.216 174.900 -0.015 0.000 1.007 162 G CA -0.010 45.064 45.100 -0.044 0.000 0.672 162 G HN 1.460 nan 8.290 nan 0.000 0.507 163 A N 0.351 123.175 122.820 0.006 0.000 2.546 163 A HA 0.471 4.791 4.320 -0.001 0.000 0.243 163 A C 1.163 178.764 177.584 0.028 0.000 1.063 163 A CA 1.053 53.112 52.037 0.037 0.000 0.757 163 A CB 0.272 19.311 19.000 0.065 0.000 0.991 163 A HN 0.227 nan 8.150 nan 0.000 0.503 164 D N 0.540 120.969 120.400 0.048 0.000 2.346 164 D HA 0.185 4.825 4.640 -0.001 0.000 0.206 164 D C -0.587 175.670 176.300 -0.072 0.000 1.001 164 D CA 1.260 55.258 54.000 -0.004 0.000 0.871 164 D CB 0.154 40.983 40.800 0.048 0.000 0.943 164 D HN 0.482 nan 8.370 nan 0.000 0.518 165 F N 0.110 120.037 119.950 -0.040 0.000 2.619 165 F HA 0.354 4.880 4.527 -0.001 0.000 0.308 165 F C -0.716 175.074 175.800 -0.017 0.000 1.097 165 F CA -1.259 56.714 58.000 -0.045 0.000 0.953 165 F CB 1.927 40.861 39.000 -0.110 0.000 1.287 165 F HN -0.309 nan 8.300 nan 0.000 0.446 166 I N 0.998 121.710 120.570 0.237 0.000 2.433 166 I HA 0.636 4.806 4.170 -0.001 0.000 0.292 166 I C -1.162 175.011 176.117 0.092 0.000 1.001 166 I CA -0.722 60.675 61.300 0.161 0.000 1.119 166 I CB 1.945 40.045 38.000 0.166 0.000 1.289 166 I HN 0.519 nan 8.210 nan 0.000 0.438 167 K N 3.656 124.054 120.400 -0.004 0.000 2.259 167 K HA 0.408 4.728 4.320 -0.001 0.000 0.252 167 K C 0.889 177.443 176.600 -0.077 0.000 0.936 167 K CA -0.245 55.950 56.287 -0.152 0.000 0.810 167 K CB 2.126 34.535 32.500 -0.152 0.000 1.143 167 K HN 0.871 nan 8.250 nan 0.000 0.427 168 T N -0.595 113.886 114.554 -0.122 0.000 2.737 168 T HA 0.006 4.355 4.350 -0.001 0.000 0.265 168 T C 0.488 175.163 174.700 -0.041 0.000 1.038 168 T CA 0.841 62.930 62.100 -0.018 0.000 1.144 168 T CB -0.095 68.784 68.868 0.019 0.000 0.866 168 T HN 0.459 nan 8.240 nan 0.000 0.434 169 S N -0.130 115.537 115.700 -0.056 0.000 2.671 169 S HA 0.498 4.967 4.470 -0.001 0.000 0.277 169 S C 0.818 175.418 174.600 0.001 0.000 1.165 169 S CA -0.276 57.897 58.200 -0.044 0.000 0.822 169 S CB 1.581 64.756 63.200 -0.042 0.000 1.150 169 S HN 0.517 nan 8.310 nan 0.000 0.479 170 T N -2.164 112.390 114.554 0.000 0.000 3.057 170 T HA 0.389 4.738 4.350 -0.001 0.000 0.254 170 T C 1.483 176.248 174.700 0.108 0.000 1.094 170 T CA 0.878 63.027 62.100 0.081 0.000 1.088 170 T CB -0.408 68.318 68.868 -0.237 0.000 0.934 170 T HN 1.932 nan 8.240 nan 0.000 0.497 171 G N 1.696 110.515 108.800 0.030 0.000 2.148 171 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.254 171 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.254 171 G C 0.782 175.701 174.900 0.032 0.000 0.981 171 G CA 0.374 45.497 45.100 0.039 0.000 0.670 171 G HN 0.504 nan 8.290 nan 0.000 0.528 172 K N -0.358 120.034 120.400 -0.014 0.000 2.374 172 K HA 0.387 4.707 4.320 -0.001 0.000 0.202 172 K C 1.106 177.692 176.600 -0.024 0.000 1.040 172 K CA 0.896 57.167 56.287 -0.026 0.000 1.085 172 K CB 0.993 33.427 32.500 -0.110 0.000 0.873 172 K HN 0.885 nan 8.250 nan 0.000 0.539 173 V N -3.421 116.477 119.914 -0.027 0.000 3.177 173 V HA 0.647 4.767 4.120 -0.001 0.000 0.319 173 V C 1.482 177.574 176.094 -0.003 0.000 1.125 173 V CA -0.453 61.838 62.300 -0.015 0.000 1.029 173 V CB 1.318 33.120 31.823 -0.036 0.000 1.119 173 V HN -0.059 nan 8.190 nan 0.000 0.452 174 A N 0.775 123.597 122.820 0.003 0.000 1.892 174 A HA 0.085 4.405 4.320 -0.001 0.000 0.218 174 A C 1.039 178.629 177.584 0.010 0.000 1.188 174 A CA 2.135 54.178 52.037 0.010 0.000 0.631 174 A CB -0.606 18.402 19.000 0.013 0.000 0.822 174 A HN 1.051 nan 8.150 nan 0.000 0.447 175 V N 0.721 120.637 119.914 0.003 0.000 2.495 175 V HA 0.346 4.465 4.120 -0.001 0.000 0.298 175 V C -0.217 175.878 176.094 0.002 0.000 1.031 175 V CA -0.897 61.409 62.300 0.010 0.000 0.871 175 V CB 1.481 33.312 31.823 0.012 0.000 0.988 175 V HN 0.522 nan 8.190 nan 0.000 0.432 176 N N 1.819 120.531 118.700 0.020 0.000 3.195 176 N HA 0.534 5.274 4.740 -0.001 0.000 0.306 176 N C 0.203 175.742 175.510 0.048 0.000 1.454 176 N CA -0.287 52.773 53.050 0.015 0.000 0.752 176 N CB 0.543 39.038 38.487 0.013 0.000 1.997 176 N HN 0.667 nan 8.380 nan 0.000 0.478 177 A N 0.823 123.678 122.820 0.057 0.000 2.498 177 A HA 0.419 4.738 4.320 -0.001 0.000 0.239 177 A C 0.336 178.064 177.584 0.240 0.000 1.068 177 A CA 0.476 52.583 52.037 0.116 0.000 0.766 177 A CB -0.415 18.588 19.000 0.004 0.000 1.003 177 A HN 0.605 nan 8.150 nan 0.000 0.497 178 T N -0.328 114.418 114.554 0.320 0.000 2.894 178 T HA 0.597 4.947 4.350 -0.001 0.000 0.309 178 T C -2.602 172.308 174.700 0.350 0.000 1.208 178 T CA -1.364 60.913 62.100 0.296 0.000 1.016 178 T CB 1.765 70.722 68.868 0.149 0.000 1.192 178 T HN 0.176 nan 8.240 nan 0.000 0.491 179 P HA -0.073 nan 4.420 nan 0.000 0.216 179 P C 1.386 178.733 177.300 0.079 0.000 1.150 179 P CA 0.951 64.057 63.100 0.011 0.000 0.837 179 P CB 0.233 31.841 31.700 -0.153 0.000 0.786 180 E N -0.548 119.690 120.200 0.063 0.000 2.051 180 E HA -0.151 4.199 4.350 -0.001 0.000 0.192 180 E C 1.823 178.456 176.600 0.055 0.000 0.991 180 E CA 1.447 57.871 56.400 0.040 0.000 0.799 180 E CB -0.308 29.410 29.700 0.030 0.000 0.748 180 E HN 0.085 nan 8.360 nan 0.000 0.449 181 S N 0.199 115.958 115.700 0.098 0.000 2.383 181 S HA -0.099 4.370 4.470 -0.001 0.000 0.227 181 S C 1.938 176.606 174.600 0.113 0.000 1.026 181 S CA 0.853 59.112 58.200 0.099 0.000 0.981 181 S CB -0.125 63.147 63.200 0.120 0.000 0.818 181 S HN 0.467 nan 8.310 nan 0.000 0.472 182 A N 1.772 124.713 122.820 0.201 0.000 1.898 182 A HA -0.094 4.225 4.320 -0.001 0.000 0.216 182 A C 2.060 179.529 177.584 -0.192 0.000 1.181 182 A CA 1.526 53.632 52.037 0.114 0.000 0.620 182 A CB -0.507 18.795 19.000 0.503 0.000 0.819 182 A HN 0.443 nan 8.150 nan 0.000 0.442 183 R N -0.225 120.239 120.500 -0.060 0.000 2.081 183 R HA -0.070 4.269 4.340 -0.001 0.000 0.235 183 R C 1.922 178.146 176.300 -0.127 0.000 1.131 183 R CA 1.659 57.693 56.100 -0.109 0.000 0.960 183 R CB -0.406 29.855 30.300 -0.065 0.000 0.856 183 R HN 0.545 nan 8.270 nan 0.000 0.436 184 I N 0.522 121.045 120.570 -0.078 0.000 2.163 184 I HA -0.346 3.824 4.170 -0.001 0.000 0.243 184 I C 2.478 178.548 176.117 -0.079 0.000 1.085 184 I CA 1.590 62.853 61.300 -0.062 0.000 1.347 184 I CB -0.205 37.779 38.000 -0.026 0.000 1.044 184 I HN 0.286 nan 8.210 nan 0.000 0.408 185 M N -0.487 119.054 119.600 -0.098 0.000 2.117 185 M HA -0.223 4.256 4.480 -0.001 0.000 0.262 185 M C 2.411 178.627 176.300 -0.140 0.000 1.065 185 M CA 1.858 57.108 55.300 -0.084 0.000 1.114 185 M CB -0.303 32.303 32.600 0.011 0.000 1.361 185 M HN 0.231 nan 8.290 nan 0.000 0.408 186 M N -0.590 118.828 119.600 -0.302 0.000 2.296 186 M HA -0.162 4.317 4.480 -0.001 0.000 0.265 186 M C 1.688 177.942 176.300 -0.076 0.000 1.064 186 M CA 1.446 56.638 55.300 -0.179 0.000 1.109 186 M CB -0.507 31.937 32.600 -0.259 0.000 1.396 186 M HN 0.275 nan 8.290 nan 0.000 0.430 187 E N -0.113 120.013 120.200 -0.123 0.000 2.150 187 E HA -0.134 4.216 4.350 -0.001 0.000 0.193 187 E C 2.044 178.619 176.600 -0.041 0.000 0.985 187 E CA 1.017 57.354 56.400 -0.105 0.000 0.814 187 E CB 0.015 29.655 29.700 -0.100 0.000 0.752 187 E HN 0.299 nan 8.360 nan 0.000 0.466 188 V N 1.375 121.276 119.914 -0.022 0.000 2.358 188 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 188 V C 2.207 178.321 176.094 0.034 0.000 1.047 188 V CA 1.393 63.696 62.300 0.004 0.000 1.035 188 V CB -0.340 31.487 31.823 0.006 0.000 0.658 188 V HN 0.274 nan 8.190 nan 0.000 0.452 189 I N -0.074 120.533 120.570 0.062 0.000 2.208 189 I HA -0.295 3.875 4.170 -0.001 0.000 0.245 189 I C 2.749 178.933 176.117 0.112 0.000 1.097 189 I CA 1.993 63.343 61.300 0.084 0.000 1.363 189 I CB -0.445 37.611 38.000 0.094 0.000 1.051 189 I HN 0.271 nan 8.210 nan 0.000 0.413 190 R N 1.112 121.721 120.500 0.181 0.000 2.062 190 R HA -0.189 4.150 4.340 -0.001 0.000 0.231 190 R C 1.847 178.177 176.300 0.050 0.000 1.136 190 R CA 2.075 58.268 56.100 0.155 0.000 0.948 190 R CB -0.218 30.061 30.300 -0.035 0.000 0.845 190 R HN 0.261 nan 8.270 nan 0.000 0.430 191 D N 0.329 120.738 120.400 0.015 0.000 2.218 191 D HA -0.168 4.472 4.640 -0.001 0.000 0.204 191 D C 1.725 178.035 176.300 0.016 0.000 0.976 191 D CA 1.367 55.370 54.000 0.004 0.000 0.853 191 D CB -0.038 40.758 40.800 -0.006 0.000 0.939 191 D HN 0.401 nan 8.370 nan 0.000 0.481 192 M N -0.909 118.708 119.600 0.027 0.000 2.556 192 M HA 0.144 4.623 4.480 -0.001 0.000 0.245 192 M C 0.994 177.312 176.300 0.030 0.000 1.128 192 M CA 0.388 55.706 55.300 0.030 0.000 1.069 192 M CB 0.628 33.250 32.600 0.036 0.000 1.469 192 M HN 0.018 nan 8.290 nan 0.000 0.494 193 G N 1.703 110.523 108.800 0.033 0.000 2.273 193 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.280 193 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.280 193 G C 0.351 175.265 174.900 0.022 0.000 1.047 193 G CA 0.391 45.509 45.100 0.029 0.000 0.869 193 G HN 0.580 nan 8.290 nan 0.000 0.502 194 V N -2.059 117.866 119.914 0.018 0.000 3.121 194 V HA 0.420 4.539 4.120 -0.001 0.000 0.344 194 V C 1.788 177.887 176.094 0.007 0.000 1.390 194 V CA 0.879 63.191 62.300 0.019 0.000 1.177 194 V CB 0.584 32.424 31.823 0.029 0.000 1.163 194 V HN 0.503 nan 8.190 nan 0.000 0.484 195 E N 1.678 121.836 120.200 -0.070 0.000 2.265 195 E HA -0.266 4.083 4.350 -0.001 0.000 0.196 195 E C 1.508 178.208 176.600 0.166 0.000 0.996 195 E CA 1.499 57.795 56.400 -0.173 0.000 0.832 195 E CB -0.212 29.005 29.700 -0.806 0.000 0.756 195 E HN 0.698 nan 8.360 nan 0.000 0.491 196 K N 0.418 120.878 120.400 0.101 0.000 2.228 196 K HA -0.016 4.304 4.320 -0.001 0.000 0.202 196 K C 1.884 178.629 176.600 0.242 0.000 1.051 196 K CA 1.598 57.972 56.287 0.145 0.000 0.960 196 K CB 0.148 32.691 32.500 0.073 0.000 0.743 196 K HN 0.343 nan 8.250 nan 0.000 0.458 197 T N -2.982 111.646 114.554 0.123 0.000 3.010 197 T HA 0.197 4.547 4.350 -0.001 0.000 0.257 197 T C 0.309 174.974 174.700 -0.059 0.000 1.020 197 T CA -0.429 61.687 62.100 0.026 0.000 0.938 197 T CB 0.447 69.321 68.868 0.011 0.000 1.049 197 T HN -0.229 nan 8.240 nan 0.000 0.522 198 V N 1.517 121.425 119.914 -0.010 0.000 2.483 198 V HA 0.784 4.904 4.120 -0.001 0.000 0.297 198 V C 0.646 176.683 176.094 -0.094 0.000 1.027 198 V CA -0.894 61.352 62.300 -0.090 0.000 0.855 198 V CB 1.346 33.172 31.823 0.005 0.000 0.995 198 V HN 0.508 nan 8.190 nan 0.000 0.424 199 G N 2.422 110.872 108.800 -0.583 0.000 2.511 199 G HA2 0.678 4.638 3.960 -0.001 0.000 0.316 199 G HA3 0.678 4.638 3.960 -0.001 0.000 0.316 199 G C -1.526 173.372 174.900 -0.003 0.000 1.210 199 G CA -0.394 44.294 45.100 -0.687 0.000 0.969 199 G HN 0.493 nan 8.290 nan 0.000 0.492 200 F N -0.173 119.822 119.950 0.075 0.000 2.551 200 F HA 0.701 5.228 4.527 -0.001 0.000 0.316 200 F C -0.241 175.415 175.800 -0.241 0.000 1.089 200 F CA -1.365 56.658 58.000 0.039 0.000 0.915 200 F CB 2.400 41.445 39.000 0.075 0.000 1.186 200 F HN 0.353 nan 8.300 nan 0.000 0.456 201 K N 8.075 127.706 120.400 -1.282 0.000 2.656 201 K HA 0.434 4.753 4.320 -0.001 0.000 0.241 201 K C -3.116 172.734 176.600 -1.250 0.000 0.967 201 K CA -2.001 53.587 56.287 -1.165 0.000 0.946 201 K CB 1.715 33.819 32.500 -0.661 0.000 1.164 201 K HN 0.297 nan 8.250 nan 0.000 0.459 202 P HA 0.233 nan 4.420 nan 0.000 0.280 202 P C -1.279 175.771 177.300 -0.417 0.000 1.244 202 P CA -0.336 62.340 63.100 -0.707 0.000 0.784 202 P CB 1.684 32.959 31.700 -0.708 0.000 0.913 203 A N 2.105 124.772 122.820 -0.255 0.000 2.515 203 A HA 0.798 5.118 4.320 -0.001 0.000 0.298 203 A C -0.068 177.477 177.584 -0.065 0.000 1.059 203 A CA -0.343 51.609 52.037 -0.143 0.000 0.698 203 A CB 1.244 20.158 19.000 -0.143 0.000 1.289 203 A HN 0.841 nan 8.150 nan 0.000 0.404 204 G N -0.148 108.635 108.800 -0.028 0.000 3.295 204 G HA2 0.464 4.424 3.960 -0.001 0.000 0.686 204 G HA3 0.464 4.424 3.960 -0.001 0.000 0.686 204 G C 1.341 176.257 174.900 0.026 0.000 0.958 204 G CA 0.905 46.007 45.100 0.003 0.000 0.787 204 G HN 2.891 nan 8.290 nan 0.000 0.523 205 G N -0.594 108.228 108.800 0.036 0.000 2.212 205 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.266 205 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.266 205 G C 0.701 175.651 174.900 0.083 0.000 0.978 205 G CA 0.749 45.883 45.100 0.057 0.000 0.632 205 G HN 2.075 nan 8.290 nan 0.000 0.537 206 V N 1.307 121.268 119.914 0.080 0.000 2.370 206 V HA 0.390 4.510 4.120 -0.001 0.000 0.257 206 V C 1.384 177.507 176.094 0.048 0.000 1.064 206 V CA 0.717 63.085 62.300 0.113 0.000 0.975 206 V CB 0.648 32.535 31.823 0.106 0.000 1.067 206 V HN 0.475 nan 8.190 nan 0.000 0.485 207 R N 1.920 122.448 120.500 0.047 0.000 2.394 207 R HA 0.154 4.493 4.340 -0.001 0.000 0.220 207 R C 0.811 177.108 176.300 -0.004 0.000 0.887 207 R CA 0.301 56.409 56.100 0.012 0.000 1.034 207 R CB 0.791 31.102 30.300 0.018 0.000 1.179 207 R HN 0.718 nan 8.270 nan 0.000 0.561 208 T N -3.019 111.538 114.554 0.006 0.000 2.940 208 T HA 0.573 4.922 4.350 -0.001 0.000 0.288 208 T C 1.122 175.804 174.700 -0.029 0.000 1.033 208 T CA -0.418 61.677 62.100 -0.008 0.000 1.033 208 T CB 2.294 71.165 68.868 0.006 0.000 1.079 208 T HN 0.004 nan 8.240 nan 0.000 0.496 209 A N 0.998 123.796 122.820 -0.036 0.000 1.972 209 A HA -0.029 4.290 4.320 -0.001 0.000 0.219 209 A C 2.044 179.613 177.584 -0.024 0.000 1.169 209 A CA 1.660 53.668 52.037 -0.048 0.000 0.635 209 A CB -1.009 17.972 19.000 -0.031 0.000 0.810 209 A HN 0.907 nan 8.150 nan 0.000 0.446 210 E N 0.626 120.822 120.200 -0.007 0.000 2.110 210 E HA -0.136 4.214 4.350 -0.001 0.000 0.193 210 E C 1.544 178.151 176.600 0.012 0.000 0.988 210 E CA 1.366 57.767 56.400 0.001 0.000 0.804 210 E CB -0.204 29.496 29.700 -0.000 0.000 0.745 210 E HN 0.593 nan 8.360 nan 0.000 0.458 211 D N 0.136 120.557 120.400 0.034 0.000 2.097 211 D HA -0.121 4.519 4.640 -0.001 0.000 0.197 211 D C 1.896 178.315 176.300 0.197 0.000 0.984 211 D CA 1.491 55.545 54.000 0.090 0.000 0.826 211 D CB -0.392 40.519 40.800 0.184 0.000 0.973 211 D HN 0.200 nan 8.370 nan 0.000 0.460 212 A N 1.056 123.947 122.820 0.118 0.000 1.908 212 A HA -0.278 4.042 4.320 -0.001 0.000 0.218 212 A C 2.163 179.887 177.584 0.232 0.000 1.181 212 A CA 2.069 54.139 52.037 0.054 0.000 0.627 212 A CB -0.836 17.898 19.000 -0.444 0.000 0.818 212 A HN 0.286 nan 8.150 nan 0.000 0.445 213 Q N -0.225 119.637 119.800 0.102 0.000 2.084 213 Q HA -0.222 4.118 4.340 -0.001 0.000 0.202 213 Q C 1.946 178.006 176.000 0.101 0.000 0.978 213 Q CA 1.951 57.809 55.803 0.093 0.000 0.844 213 Q CB -0.138 28.623 28.738 0.038 0.000 0.898 213 Q HN 0.706 nan 8.270 nan 0.000 0.426 214 K N -0.632 119.797 120.400 0.048 0.000 2.057 214 K HA -0.168 4.152 4.320 -0.001 0.000 0.207 214 K C 1.949 178.552 176.600 0.005 0.000 1.049 214 K CA 1.481 57.743 56.287 -0.041 0.000 0.931 214 K CB -0.171 32.220 32.500 -0.182 0.000 0.714 214 K HN 0.272 nan 8.250 nan 0.000 0.440 215 Y N 1.116 121.577 120.300 0.268 0.000 2.242 215 Y HA -0.122 4.428 4.550 -0.001 0.000 0.291 215 Y C 2.038 178.109 175.900 0.284 0.000 1.137 215 Y CA 0.946 59.270 58.100 0.373 0.000 1.181 215 Y CB -0.302 38.530 38.460 0.621 0.000 0.989 215 Y HN -0.041 nan 8.280 nan 0.000 0.527 216 L N -1.177 120.254 121.223 0.347 0.000 2.156 216 L HA -0.153 4.187 4.340 -0.001 0.000 0.208 216 L C 2.578 179.503 176.870 0.093 0.000 1.095 216 L CA 0.827 55.722 54.840 0.090 0.000 0.770 216 L CB -0.670 41.443 42.059 0.090 0.000 0.914 216 L HN 0.203 nan 8.230 nan 0.000 0.439 217 A N 0.455 123.334 122.820 0.098 0.000 1.933 217 A HA -0.177 4.143 4.320 -0.001 0.000 0.218 217 A C 2.183 179.790 177.584 0.037 0.000 1.175 217 A CA 1.422 53.489 52.037 0.051 0.000 0.628 217 A CB -0.561 18.455 19.000 0.026 0.000 0.814 217 A HN 0.356 nan 8.150 nan 0.000 0.444 218 I N -0.344 120.264 120.570 0.064 0.000 2.252 218 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 218 I C 2.976 179.102 176.117 0.014 0.000 1.102 218 I CA 1.001 62.316 61.300 0.024 0.000 1.385 218 I CB -0.386 37.650 38.000 0.061 0.000 1.064 218 I HN 0.355 nan 8.210 nan 0.000 0.414 219 A N 0.724 123.633 122.820 0.149 0.000 1.877 219 A HA -0.240 4.079 4.320 -0.001 0.000 0.216 219 A C 1.955 179.629 177.584 0.150 0.000 1.186 219 A CA 2.127 54.317 52.037 0.255 0.000 0.620 219 A CB -0.629 18.639 19.000 0.446 0.000 0.822 219 A HN 0.338 nan 8.150 nan 0.000 0.443 220 D N -0.650 119.815 120.400 0.109 0.000 2.117 220 D HA -0.161 4.479 4.640 -0.001 0.000 0.197 220 D C 1.887 178.181 176.300 -0.011 0.000 0.987 220 D CA 1.430 55.475 54.000 0.076 0.000 0.829 220 D CB -0.377 40.457 40.800 0.058 0.000 0.961 220 D HN 0.733 nan 8.370 nan 0.000 0.460 221 E N -0.055 120.109 120.200 -0.060 0.000 2.051 221 E HA -0.170 4.180 4.350 -0.001 0.000 0.192 221 E C 1.897 178.363 176.600 -0.224 0.000 0.991 221 E CA 0.732 57.063 56.400 -0.115 0.000 0.799 221 E CB 0.054 29.688 29.700 -0.110 0.000 0.748 221 E HN 0.093 nan 8.360 nan 0.000 0.449 222 L N -0.674 120.312 121.223 -0.394 0.000 2.131 222 L HA -0.035 4.305 4.340 -0.001 0.000 0.206 222 L C 1.429 177.745 176.870 -0.923 0.000 1.087 222 L CA 1.286 55.664 54.840 -0.771 0.000 0.767 222 L CB -0.055 41.270 42.059 -1.222 0.000 0.917 222 L HN 0.177 nan 8.230 nan 0.000 0.441 223 F N -1.001 118.790 119.950 -0.265 0.000 2.746 223 F HA 0.596 5.123 4.527 -0.001 0.000 0.320 223 F C 1.105 176.848 175.800 -0.093 0.000 1.097 223 F CA -0.220 57.586 58.000 -0.323 0.000 1.195 223 F CB -0.180 38.308 39.000 -0.854 0.000 1.056 223 F HN -0.015 nan 8.300 nan 0.000 0.562 224 G N 0.666 109.516 108.800 0.083 0.000 2.692 224 G HA2 0.134 4.094 3.960 -0.001 0.000 0.686 224 G HA3 0.134 4.094 3.960 -0.001 0.000 0.686 224 G C 0.652 175.646 174.900 0.156 0.000 1.243 224 G CA -0.559 44.602 45.100 0.101 0.000 0.782 224 G HN 0.451 nan 8.290 nan 0.000 0.625 225 A N -0.221 122.664 122.820 0.108 0.000 2.125 225 A HA 0.117 4.436 4.320 -0.001 0.000 0.219 225 A C 1.761 179.418 177.584 0.123 0.000 1.156 225 A CA 2.273 54.374 52.037 0.107 0.000 0.671 225 A CB -0.132 18.908 19.000 0.066 0.000 0.794 225 A HN 0.673 nan 8.150 nan 0.000 0.459 226 D N -2.526 117.956 120.400 0.136 0.000 2.360 226 D HA -0.026 4.614 4.640 -0.001 0.000 0.210 226 D C 1.294 177.675 176.300 0.134 0.000 1.047 226 D CA 0.022 54.088 54.000 0.110 0.000 0.854 226 D CB -0.163 40.684 40.800 0.078 0.000 0.936 226 D HN 0.745 nan 8.370 nan 0.000 0.514 227 W N 2.477 123.784 121.300 0.011 0.000 2.379 227 W HA 0.001 4.660 4.660 -0.001 0.000 0.307 227 W C 1.298 177.819 176.519 0.003 0.000 1.200 227 W CA 1.179 58.497 57.345 -0.044 0.000 1.297 227 W CB -0.031 29.436 29.460 0.012 0.000 1.140 227 W HN -0.138 nan 8.180 nan 0.000 0.507 228 A N 2.085 124.992 122.820 0.146 0.000 3.065 228 A HA 0.134 4.454 4.320 -0.001 0.000 0.262 228 A C -0.390 177.172 177.584 -0.037 0.000 1.901 228 A CA 0.589 52.623 52.037 -0.005 0.000 1.475 228 A CB -1.933 17.104 19.000 0.062 0.000 0.984 228 A HN 0.415 nan 8.150 nan 0.000 0.618 229 D N -0.449 119.889 120.400 -0.104 0.000 2.506 229 D HA 0.527 5.167 4.640 -0.001 0.000 0.272 229 D C 1.228 177.536 176.300 0.013 0.000 1.214 229 D CA -0.112 53.877 54.000 -0.017 0.000 1.067 229 D CB 0.515 41.308 40.800 -0.013 0.000 1.117 229 D HN 0.059 nan 8.370 nan 0.000 0.578 230 A N -0.480 122.358 122.820 0.029 0.000 1.978 230 A HA -0.225 4.095 4.320 -0.001 0.000 0.220 230 A C 2.091 179.712 177.584 0.062 0.000 1.170 230 A CA 2.035 54.101 52.037 0.049 0.000 0.636 230 A CB -0.799 18.217 19.000 0.026 0.000 0.810 230 A HN 0.463 nan 8.150 nan 0.000 0.448 231 R N -0.904 119.559 120.500 -0.062 0.000 2.236 231 R HA -0.023 4.317 4.340 -0.001 0.000 0.208 231 R C 1.195 177.060 176.300 -0.726 0.000 1.036 231 R CA 1.503 57.443 56.100 -0.267 0.000 1.001 231 R CB -0.417 29.648 30.300 -0.392 0.000 0.896 231 R HN 0.704 nan 8.270 nan 0.000 0.464 232 H N -2.714 116.117 119.070 -0.398 0.000 2.893 232 H HA 0.177 4.732 4.556 -0.001 0.000 0.270 232 H C -0.798 174.291 175.328 -0.398 0.000 1.095 232 H CA 0.061 55.641 56.048 -0.781 0.000 1.186 232 H CB 0.739 29.602 29.762 -1.499 0.000 1.562 232 H HN 0.012 nan 8.280 nan 0.000 0.536 233 Y N 0.870 121.163 120.300 -0.010 0.000 2.482 233 Y HA 0.421 4.970 4.550 -0.001 0.000 0.334 233 Y C -1.207 174.700 175.900 0.012 0.000 1.091 233 Y CA -1.008 57.137 58.100 0.075 0.000 1.027 233 Y CB 1.320 39.775 38.460 -0.009 0.000 1.306 233 Y HN -0.144 nan 8.280 nan 0.000 0.446 234 R N 4.095 124.460 120.500 -0.225 0.000 2.707 234 R HA 0.443 4.782 4.340 -0.001 0.000 0.272 234 R C -2.118 173.939 176.300 -0.405 0.000 1.011 234 R CA -1.006 54.964 56.100 -0.217 0.000 0.893 234 R CB 1.715 31.794 30.300 -0.367 0.000 1.233 234 R HN 0.593 nan 8.270 nan 0.000 0.464 235 F N 0.037 119.954 119.950 -0.054 0.000 2.388 235 F HA 0.405 4.932 4.527 -0.001 0.000 0.358 235 F C 1.106 176.819 175.800 -0.144 0.000 1.122 235 F CA -0.495 57.457 58.000 -0.081 0.000 1.056 235 F CB 2.045 41.056 39.000 0.019 0.000 1.155 235 F HN 0.619 nan 8.300 nan 0.000 0.461 236 G N 2.829 111.607 108.800 -0.037 0.000 2.448 236 G HA2 0.586 4.546 3.960 -0.001 0.000 0.309 236 G HA3 0.586 4.546 3.960 -0.001 0.000 0.309 236 G C -0.576 174.312 174.900 -0.020 0.000 1.027 236 G CA 0.043 45.095 45.100 -0.080 0.000 1.104 236 G HN 0.895 nan 8.290 nan 0.000 0.428 237 A N 1.718 124.531 122.820 -0.011 0.000 2.581 237 A HA 0.874 5.194 4.320 -0.001 0.000 0.290 237 A C 0.486 178.050 177.584 -0.033 0.000 1.119 237 A CA 0.301 52.331 52.037 -0.012 0.000 0.670 237 A CB 0.909 19.912 19.000 0.006 0.000 1.280 237 A HN 1.351 nan 8.150 nan 0.000 0.425 238 S N -1.069 114.611 115.700 -0.032 0.000 3.889 238 S HA 0.091 4.561 4.470 -0.001 0.000 0.185 238 S C 1.786 176.366 174.600 -0.034 0.000 0.937 238 S CA 1.149 59.325 58.200 -0.040 0.000 0.985 238 S CB -0.905 62.270 63.200 -0.042 0.000 1.299 238 S HN 1.936 nan 8.310 nan 0.000 0.673 239 S N 2.392 118.076 115.700 -0.026 0.000 2.469 239 S HA -0.005 4.464 4.470 -0.001 0.000 0.238 239 S C 1.786 176.370 174.600 -0.027 0.000 0.998 239 S CA 0.965 59.151 58.200 -0.022 0.000 0.957 239 S CB -0.844 62.349 63.200 -0.013 0.000 0.764 239 S HN 0.439 nan 8.310 nan 0.000 0.514 240 L N 0.977 122.178 121.223 -0.036 0.000 2.079 240 L HA 0.006 4.346 4.340 -0.001 0.000 0.210 240 L C 2.172 179.006 176.870 -0.060 0.000 1.081 240 L CA 1.542 56.347 54.840 -0.058 0.000 0.752 240 L CB -0.947 41.056 42.059 -0.093 0.000 0.896 240 L HN 0.402 nan 8.230 nan 0.000 0.433 241 L N 0.081 121.275 121.223 -0.048 0.000 2.013 241 L HA -0.176 4.163 4.340 -0.001 0.000 0.212 241 L C 2.535 179.389 176.870 -0.027 0.000 1.073 241 L CA 2.227 57.043 54.840 -0.039 0.000 0.753 241 L CB -1.213 40.827 42.059 -0.033 0.000 0.890 241 L HN 0.321 nan 8.230 nan 0.000 0.432 242 A N -1.838 120.970 122.820 -0.020 0.000 1.933 242 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 242 A C 2.534 180.114 177.584 -0.006 0.000 1.175 242 A CA 1.965 53.997 52.037 -0.009 0.000 0.628 242 A CB -1.086 17.910 19.000 -0.008 0.000 0.814 242 A HN 0.546 nan 8.150 nan 0.000 0.444 243 S N -0.609 115.081 115.700 -0.017 0.000 2.368 243 S HA -0.063 4.407 4.470 -0.001 0.000 0.224 243 S C 1.930 176.519 174.600 -0.018 0.000 1.029 243 S CA 1.303 59.493 58.200 -0.017 0.000 0.988 243 S CB -0.462 62.723 63.200 -0.025 0.000 0.838 243 S HN 0.495 nan 8.310 nan 0.000 0.462 244 L N 0.884 122.089 121.223 -0.030 0.000 2.027 244 L HA -0.058 4.281 4.340 -0.001 0.000 0.206 244 L C 2.458 179.332 176.870 0.007 0.000 1.074 244 L CA 1.090 55.915 54.840 -0.026 0.000 0.745 244 L CB -0.569 41.461 42.059 -0.049 0.000 0.898 244 L HN 0.326 nan 8.230 nan 0.000 0.433 245 L N -0.068 121.165 121.223 0.017 0.000 2.083 245 L HA -0.244 4.095 4.340 -0.001 0.000 0.209 245 L C 2.721 179.639 176.870 0.080 0.000 1.083 245 L CA 1.347 56.224 54.840 0.062 0.000 0.752 245 L CB -0.453 41.637 42.059 0.051 0.000 0.899 245 L HN 0.273 nan 8.230 nan 0.000 0.433 246 K N 0.410 120.833 120.400 0.039 0.000 2.057 246 K HA -0.171 4.148 4.320 -0.001 0.000 0.207 246 K C 2.086 178.694 176.600 0.012 0.000 1.049 246 K CA 1.292 57.593 56.287 0.023 0.000 0.931 246 K CB -0.090 32.415 32.500 0.009 0.000 0.714 246 K HN 0.261 nan 8.250 nan 0.000 0.440 247 A N 0.435 123.262 122.820 0.011 0.000 2.070 247 A HA -0.073 4.246 4.320 -0.001 0.000 0.220 247 A C 1.552 179.143 177.584 0.012 0.000 1.159 247 A CA 1.059 53.099 52.037 0.005 0.000 0.656 247 A CB -0.165 18.836 19.000 0.001 0.000 0.800 247 A HN 0.267 nan 8.150 nan 0.000 0.453 248 L N -1.312 119.933 121.223 0.036 0.000 2.607 248 L HA 0.325 4.665 4.340 -0.001 0.000 0.228 248 L C 1.474 178.344 176.870 -0.000 0.000 1.123 248 L CA 0.784 55.660 54.840 0.060 0.000 0.890 248 L CB -0.429 41.713 42.059 0.139 0.000 1.103 248 L HN 0.543 nan 8.230 nan 0.000 0.468 249 G N -0.896 107.875 108.800 -0.050 0.000 2.171 249 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.238 249 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.238 249 G C 0.269 174.971 174.900 -0.329 0.000 1.039 249 G CA -0.035 44.965 45.100 -0.168 0.000 0.759 249 G HN 0.391 nan 8.290 nan 0.000 0.501 250 H N 0.000 119.065 119.070 -0.008 0.000 2.539 250 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 250 H CA 0.000 56.043 56.048 -0.008 0.000 1.023 250 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 250 H HN 0.000 nan 8.280 nan 0.000 0.496