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 1hkj_1_A DATA FIRST_RESID 22 DATA SEQUENCE AKLVcYFTNW AQYRQGEARF LPKDLDPSLc THLIYAFAGM TNHQLSTTEW DATA SEQUENCE NDETLYQEFN GLKKMNPKLK TLLAIGGWNF GTQKFTDMVA TANNRQTFVN DATA SEQUENCE SAIRFLRKYS FDGLDLDWEY PGSQGSPAVD KERFTTLVQD LANAFQQEAQ DATA SEQUENCE TSGKERLLLS AAVPAGQTYV DAGYEVDKIA QNLDFVNLMA YDFHGSWEKV DATA SEQUENCE TGHNSPLYKR QEQSGAAASL NVDAAVQQWL QKGTPASKLI LGMPTYGRSF DATA SEQUENCE TLASSSDTRV GAPATGSGTP GPFTKEGGML AYYEVcSWKG ATKQRIQDQK DATA SEQUENCE VPYIFRDNQW VGFDDVESFK TKVSYLKQKG LGGAMVWALD LDDFAGFScN DATA SEQUENCE QGRYPLIQTL RQELS 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 22 A HA 0.000 nan 4.320 nan 0.000 0.244 22 A C 0.000 177.543 177.584 -0.069 0.000 1.274 22 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 22 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 23 K N -0.182 120.144 120.400 -0.123 0.000 2.118 23 K HA 0.613 4.933 4.320 0.000 0.000 0.264 23 K C -1.096 175.424 176.600 -0.133 0.000 1.000 23 K CA -0.529 55.654 56.287 -0.174 0.000 0.929 23 K CB 1.306 33.541 32.500 -0.442 0.000 1.021 23 K HN 0.535 nan 8.250 nan 0.000 0.463 24 L N 2.707 123.875 121.223 -0.091 0.000 2.514 24 L HA 0.234 4.574 4.340 0.000 0.000 0.257 24 L C -1.515 175.328 176.870 -0.044 0.000 1.101 24 L CA -0.515 54.285 54.840 -0.067 0.000 0.911 24 L CB 1.365 43.395 42.059 -0.048 0.000 1.162 24 L HN 0.272 nan 8.230 nan 0.000 0.477 25 V N 3.383 123.252 119.914 -0.073 0.000 2.408 25 V HA 0.363 4.483 4.120 0.000 0.000 0.267 25 V C 0.090 176.185 176.094 0.002 0.000 1.047 25 V CA -0.191 62.084 62.300 -0.041 0.000 0.937 25 V CB 0.668 32.465 31.823 -0.044 0.000 0.999 25 V HN 0.810 nan 8.190 nan 0.000 0.472 26 c N 5.098 123.686 118.600 -0.021 0.000 2.455 26 c HA 0.601 5.171 4.570 0.000 0.000 0.320 26 c C -0.359 173.709 174.090 -0.037 0.000 1.226 26 c CA -1.230 55.107 56.329 0.013 0.000 1.569 26 c CB 0.811 43.321 42.510 -0.001 0.000 2.200 26 c HN 0.757 nan 8.230 nan 0.000 0.491 27 Y N 1.754 122.057 120.300 0.005 0.000 2.327 27 Y HA 0.483 5.033 4.550 -0.000 0.000 0.336 27 Y C 0.077 175.794 175.900 -0.304 0.000 1.035 27 Y CA -0.202 57.830 58.100 -0.112 0.000 1.165 27 Y CB 0.666 38.974 38.460 -0.254 0.000 1.181 27 Y HN 0.703 nan 8.280 nan 0.000 0.494 28 F N 3.634 123.465 119.950 -0.198 0.000 2.425 28 F HA 0.639 5.166 4.527 -0.000 0.000 0.331 28 F C -0.203 175.174 175.800 -0.705 0.000 1.085 28 F CA -0.654 57.109 58.000 -0.395 0.000 1.028 28 F CB 1.229 40.216 39.000 -0.021 0.000 1.177 28 F HN 0.444 nan 8.300 nan 0.000 0.487 29 T N 1.902 115.447 114.554 -1.682 0.000 2.824 29 T HA 0.266 4.616 4.350 0.000 0.000 0.282 29 T C -0.117 173.524 174.700 -1.765 0.000 0.993 29 T CA -0.921 60.161 62.100 -1.696 0.000 0.967 29 T CB 1.137 68.627 68.868 -2.297 0.000 0.960 29 T HN 0.678 nan 8.240 nan 0.000 0.441 30 N N 1.220 119.365 118.700 -0.926 0.000 2.375 30 N HA 0.088 4.828 4.740 0.000 0.000 0.220 30 N C 0.361 175.816 175.510 -0.093 0.000 1.170 30 N CA -0.787 52.032 53.050 -0.384 0.000 0.833 30 N CB -0.530 38.020 38.487 0.106 0.000 1.069 30 N HN 0.979 nan 8.380 nan 0.000 0.479 31 W N -3.181 118.007 121.300 -0.187 0.000 2.725 31 W HA 0.637 5.297 4.660 -0.000 0.000 0.336 31 W C 1.205 177.684 176.519 -0.066 0.000 1.012 31 W CA -0.180 57.175 57.345 0.016 0.000 1.566 31 W CB -0.163 29.397 29.460 0.166 0.000 1.068 31 W HN 0.057 nan 8.180 nan 0.000 0.546 32 A N 2.080 124.619 122.820 -0.468 0.000 2.067 32 A HA -0.238 4.082 4.320 0.000 0.000 0.219 32 A C 2.149 179.636 177.584 -0.162 0.000 1.158 32 A CA 1.868 53.700 52.037 -0.341 0.000 0.661 32 A CB -0.767 17.850 19.000 -0.638 0.000 0.801 32 A HN 0.627 nan 8.150 nan 0.000 0.452 33 Q N -1.685 117.948 119.800 -0.279 0.000 2.297 33 Q HA -0.198 4.142 4.340 0.000 0.000 0.208 33 Q C 0.930 176.803 176.000 -0.211 0.000 0.981 33 Q CA 1.723 57.357 55.803 -0.281 0.000 0.876 33 Q CB -0.590 27.885 28.738 -0.439 0.000 0.921 33 Q HN 0.693 nan 8.270 nan 0.000 0.446 34 Y N 0.918 121.312 120.300 0.157 0.000 2.466 34 Y HA 0.280 4.830 4.550 -0.000 0.000 0.272 34 Y C 0.682 176.679 175.900 0.161 0.000 1.169 34 Y CA -0.494 57.709 58.100 0.172 0.000 1.285 34 Y CB 0.143 38.724 38.460 0.202 0.000 1.078 34 Y HN -0.015 nan 8.280 nan 0.000 0.523 35 R N 1.204 121.854 120.500 0.250 0.000 2.707 35 R HA 0.143 4.483 4.340 0.000 0.000 0.270 35 R C 0.120 176.547 176.300 0.211 0.000 1.083 35 R CA -0.327 55.923 56.100 0.250 0.000 1.182 35 R CB 0.443 30.883 30.300 0.235 0.000 1.084 35 R HN 0.174 nan 8.270 nan 0.000 0.528 36 Q N 0.621 120.582 119.800 0.269 0.000 2.243 36 Q HA 0.283 4.623 4.340 0.000 0.000 0.252 36 Q C 0.787 176.904 176.000 0.195 0.000 0.909 36 Q CA 0.042 55.986 55.803 0.234 0.000 0.922 36 Q CB 1.599 30.486 28.738 0.250 0.000 1.215 36 Q HN 0.869 nan 8.270 nan 0.000 0.427 37 G N 2.940 111.791 108.800 0.085 0.000 2.566 37 G HA2 -0.355 3.605 3.960 0.000 0.000 0.280 37 G HA3 -0.355 3.605 3.960 0.000 0.000 0.280 37 G C 0.631 175.380 174.900 -0.253 0.000 1.225 37 G CA 0.233 45.316 45.100 -0.028 0.000 0.966 37 G HN 0.623 nan 8.290 nan 0.000 0.560 38 E N 0.407 120.312 120.200 -0.491 0.000 2.333 38 E HA -0.041 4.309 4.350 0.000 0.000 0.200 38 E C 2.730 178.596 176.600 -1.223 0.000 1.010 38 E CA 1.786 57.610 56.400 -0.961 0.000 0.841 38 E CB -0.772 28.124 29.700 -1.340 0.000 0.757 38 E HN 0.957 nan 8.360 nan 0.000 0.508 39 A N 0.828 123.080 122.820 -0.947 0.000 2.016 39 A HA -0.068 4.252 4.320 0.000 0.000 0.217 39 A C 1.551 179.109 177.584 -0.043 0.000 1.162 39 A CA 0.060 51.766 52.037 -0.552 0.000 0.662 39 A CB -0.271 18.460 19.000 -0.448 0.000 0.812 39 A HN 0.091 nan 8.150 nan 0.000 0.450 40 R N -0.550 119.911 120.500 -0.065 0.000 2.504 40 R HA 0.135 4.475 4.340 0.000 0.000 0.291 40 R C -1.377 174.926 176.300 0.004 0.000 0.974 40 R CA 0.234 56.336 56.100 0.003 0.000 1.077 40 R CB -0.140 30.156 30.300 -0.007 0.000 0.926 40 R HN 0.229 nan 8.270 nan 0.000 0.407 41 F N 5.922 125.720 119.950 -0.253 0.000 2.518 41 F HA 0.466 4.993 4.527 0.000 0.000 0.323 41 F C -1.386 174.264 175.800 -0.249 0.000 1.129 41 F CA -0.736 57.026 58.000 -0.398 0.000 0.920 41 F CB 1.015 39.541 39.000 -0.788 0.000 1.160 41 F HN 0.362 nan 8.300 nan 0.000 0.440 42 L N 6.947 127.987 121.223 -0.305 0.000 2.303 42 L HA 0.532 4.872 4.340 0.000 0.000 0.256 42 L C -1.785 175.041 176.870 -0.072 0.000 1.034 42 L CA -2.050 52.775 54.840 -0.025 0.000 0.832 42 L CB 2.323 44.350 42.059 -0.054 0.000 1.403 42 L HN 0.329 nan 8.230 nan 0.000 0.419 43 P HA -0.220 nan 4.420 nan 0.000 0.217 43 P C 0.908 178.166 177.300 -0.070 0.000 1.148 43 P CA 1.402 64.530 63.100 0.047 0.000 0.834 43 P CB 0.016 31.718 31.700 0.004 0.000 0.783 44 K N -0.933 119.405 120.400 -0.105 0.000 2.442 44 K HA -0.129 4.191 4.320 0.000 0.000 0.198 44 K C 0.817 177.331 176.600 -0.144 0.000 1.044 44 K CA 1.436 57.662 56.287 -0.102 0.000 0.948 44 K CB -0.559 31.890 32.500 -0.084 0.000 0.762 44 K HN 0.139 nan 8.250 nan 0.000 0.472 45 D N 0.927 121.131 120.400 -0.327 0.000 2.339 45 D HA 0.107 4.747 4.640 0.000 0.000 0.217 45 D C 0.445 176.688 176.300 -0.095 0.000 1.050 45 D CA 0.136 53.913 54.000 -0.371 0.000 0.856 45 D CB 0.236 40.473 40.800 -0.939 0.000 0.922 45 D HN 0.209 nan 8.370 nan 0.000 0.518 46 L N 0.897 122.114 121.223 -0.010 0.000 2.436 46 L HA 0.153 4.493 4.340 0.000 0.000 0.265 46 L C 0.483 177.432 176.870 0.131 0.000 1.168 46 L CA -0.180 54.777 54.840 0.194 0.000 0.815 46 L CB 0.851 42.970 42.059 0.100 0.000 1.109 46 L HN -0.200 nan 8.230 nan 0.000 0.462 47 D N 2.233 122.685 120.400 0.087 0.000 2.440 47 D HA 0.263 4.903 4.640 0.000 0.000 0.239 47 D C -1.902 174.356 176.300 -0.070 0.000 1.084 47 D CA -1.976 52.033 54.000 0.015 0.000 0.843 47 D CB 2.055 42.842 40.800 -0.022 0.000 1.097 47 D HN 0.126 nan 8.370 nan 0.000 0.531 48 P HA -0.108 nan 4.420 nan 0.000 0.219 48 P C 1.014 178.246 177.300 -0.112 0.000 1.146 48 P CA 0.975 64.007 63.100 -0.114 0.000 0.808 48 P CB 0.291 31.933 31.700 -0.097 0.000 0.779 49 S N -2.396 113.252 115.700 -0.087 0.000 2.524 49 S HA 0.091 4.561 4.470 0.000 0.000 0.215 49 S C 1.615 176.164 174.600 -0.085 0.000 0.986 49 S CA -0.275 57.877 58.200 -0.080 0.000 0.911 49 S CB -0.993 62.174 63.200 -0.055 0.000 0.805 49 S HN -0.055 nan 8.310 nan 0.000 0.501 50 L N 1.997 123.151 121.223 -0.115 0.000 2.046 50 L HA 0.218 4.558 4.340 0.000 0.000 0.208 50 L C 0.599 177.401 176.870 -0.113 0.000 1.077 50 L CA 1.114 55.871 54.840 -0.137 0.000 0.747 50 L CB -0.504 41.394 42.059 -0.269 0.000 0.896 50 L HN 0.494 nan 8.230 nan 0.000 0.432 51 c N -2.111 116.421 118.600 -0.113 0.000 2.595 51 c HA 0.488 5.058 4.570 0.000 0.000 0.338 51 c C 1.920 175.971 174.090 -0.065 0.000 1.219 51 c CA -0.060 56.223 56.329 -0.077 0.000 1.811 51 c CB 1.359 43.827 42.510 -0.070 0.000 2.313 51 c HN 0.542 nan 8.230 nan 0.000 0.499 52 T N -2.031 112.514 114.554 -0.013 0.000 3.009 52 T HA 0.046 4.396 4.350 0.000 0.000 0.258 52 T C 0.142 174.787 174.700 -0.092 0.000 1.063 52 T CA 1.113 63.209 62.100 -0.008 0.000 1.139 52 T CB -0.226 68.714 68.868 0.121 0.000 0.890 52 T HN 0.784 nan 8.240 nan 0.000 0.471 53 H N -0.094 118.916 119.070 -0.100 0.000 2.782 53 H HA 0.645 5.201 4.556 -0.000 0.000 0.347 53 H C -1.197 174.104 175.328 -0.045 0.000 1.038 53 H CA -0.830 55.184 56.048 -0.057 0.000 1.255 53 H CB 1.354 31.085 29.762 -0.052 0.000 1.623 53 H HN 0.132 nan 8.280 nan 0.000 0.525 54 L N 4.527 125.788 121.223 0.062 0.000 2.296 54 L HA 0.495 4.835 4.340 0.000 0.000 0.286 54 L C -0.412 176.664 176.870 0.343 0.000 1.023 54 L CA -0.462 54.426 54.840 0.081 0.000 0.812 54 L CB 1.178 43.097 42.059 -0.233 0.000 1.223 54 L HN 0.494 nan 8.230 nan 0.000 0.421 55 I N 3.041 123.750 120.570 0.231 0.000 2.378 55 I HA 0.200 4.370 4.170 0.000 0.000 0.291 55 I C -0.893 175.417 176.117 0.322 0.000 0.992 55 I CA -0.731 60.681 61.300 0.187 0.000 1.154 55 I CB 1.584 39.377 38.000 -0.346 0.000 1.315 55 I HN 0.440 nan 8.210 nan 0.000 0.448 56 Y N 6.422 126.778 120.300 0.095 0.000 2.425 56 Y HA 0.570 5.120 4.550 0.000 0.000 0.347 56 Y C 0.076 175.979 175.900 0.004 0.000 0.976 56 Y CA -0.793 57.229 58.100 -0.129 0.000 1.190 56 Y CB 0.781 38.905 38.460 -0.560 0.000 1.136 56 Y HN 0.600 nan 8.280 nan 0.000 0.517 57 A N 6.671 129.487 122.820 -0.007 0.000 2.304 57 A HA 0.746 5.066 4.320 0.000 0.000 0.323 57 A C -1.651 175.930 177.584 -0.004 0.000 1.195 57 A CA -0.324 51.543 52.037 -0.284 0.000 0.826 57 A CB 0.226 18.663 19.000 -0.939 0.000 1.184 57 A HN 0.628 nan 8.150 nan 0.000 0.496 58 F N 0.477 120.718 119.950 0.486 0.000 2.613 58 F HA 0.717 5.244 4.527 0.000 0.000 0.314 58 F C 0.435 176.419 175.800 0.307 0.000 1.075 58 F CA -0.401 57.836 58.000 0.396 0.000 0.945 58 F CB 2.346 41.553 39.000 0.345 0.000 1.310 58 F HN 0.739 nan 8.300 nan 0.000 0.467 59 A N 0.596 123.654 122.820 0.396 0.000 2.340 59 A HA 0.839 5.159 4.320 0.000 0.000 0.331 59 A C -0.044 177.539 177.584 -0.002 0.000 1.140 59 A CA 0.007 52.140 52.037 0.161 0.000 0.801 59 A CB 0.940 19.924 19.000 -0.028 0.000 1.234 59 A HN 0.930 nan 8.150 nan 0.000 0.469 60 G N -0.323 108.475 108.800 -0.004 0.000 2.890 60 G HA2 0.601 4.561 3.960 0.000 0.000 0.189 60 G HA3 0.601 4.561 3.960 0.000 0.000 0.189 60 G C -0.507 174.362 174.900 -0.051 0.000 1.342 60 G CA -0.508 44.571 45.100 -0.034 0.000 1.026 60 G HN 0.837 nan 8.290 nan 0.000 0.579 61 M N -0.754 118.904 119.600 0.097 0.000 2.484 61 M HA 0.586 5.066 4.480 0.000 0.000 0.289 61 M C -1.739 174.561 176.300 0.000 0.000 1.206 61 M CA -0.370 54.943 55.300 0.021 0.000 0.892 61 M CB 2.546 35.112 32.600 -0.058 0.000 1.712 61 M HN 0.441 nan 8.290 nan 0.000 0.462 62 T N 3.521 118.075 114.554 0.000 0.000 3.355 62 T HA 0.354 4.704 4.350 0.000 0.000 0.324 62 T C -0.912 173.805 174.700 0.028 0.000 0.932 62 T CA -0.426 61.672 62.100 -0.002 0.000 1.032 62 T CB 0.405 69.298 68.868 0.041 0.000 1.027 62 T HN 0.879 nan 8.240 nan 0.000 0.456 63 N N 3.047 121.737 118.700 -0.016 0.000 2.780 63 N HA -0.151 4.589 4.740 0.000 0.000 0.247 63 N C -0.167 175.515 175.510 0.286 0.000 1.076 63 N CA 1.075 54.205 53.050 0.133 0.000 0.688 63 N CB -1.591 36.988 38.487 0.152 0.000 0.957 63 N HN 1.071 nan 8.380 nan 0.000 0.551 64 H N -2.457 116.621 119.070 0.013 0.000 2.861 64 H HA -0.206 4.350 4.556 0.000 0.000 0.289 64 H C 0.095 175.540 175.328 0.195 0.000 1.176 64 H CA 1.683 57.761 56.048 0.049 0.000 1.146 64 H CB -1.741 28.053 29.762 0.053 0.000 1.330 64 H HN 0.623 nan 8.280 nan 0.000 0.379 65 Q N -0.151 119.795 119.800 0.244 0.000 2.375 65 Q HA 0.480 4.820 4.340 0.000 0.000 0.271 65 Q C -0.458 175.639 176.000 0.162 0.000 1.074 65 Q CA -1.480 54.465 55.803 0.237 0.000 0.808 65 Q CB 2.565 31.401 28.738 0.164 0.000 1.327 65 Q HN 0.142 nan 8.270 nan 0.000 0.441 66 L N 2.279 123.536 121.223 0.057 0.000 2.453 66 L HA 0.288 4.628 4.340 0.000 0.000 0.272 66 L C -0.625 176.028 176.870 -0.361 0.000 1.182 66 L CA 1.018 55.740 54.840 -0.197 0.000 0.858 66 L CB 0.535 42.297 42.059 -0.495 0.000 1.120 66 L HN 0.769 nan 8.230 nan 0.000 0.474 67 S N 1.354 116.880 115.700 -0.289 0.000 2.607 67 S HA 0.703 5.173 4.470 0.000 0.000 0.273 67 S C -0.228 174.412 174.600 0.066 0.000 1.148 67 S CA -0.300 57.871 58.200 -0.048 0.000 0.833 67 S CB 1.015 64.271 63.200 0.093 0.000 1.130 67 S HN 0.895 nan 8.310 nan 0.000 0.470 68 T N -1.169 113.541 114.554 0.260 0.000 2.726 68 T HA 0.519 4.869 4.350 0.000 0.000 0.294 68 T C 1.079 175.884 174.700 0.175 0.000 1.013 68 T CA 0.528 62.765 62.100 0.228 0.000 0.996 68 T CB 0.501 69.451 68.868 0.137 0.000 1.016 68 T HN 1.500 nan 8.240 nan 0.000 0.529 69 T N -3.800 110.864 114.554 0.183 0.000 3.131 69 T HA 0.307 4.657 4.350 0.000 0.000 0.283 69 T C -0.081 174.751 174.700 0.219 0.000 0.906 69 T CA -0.469 61.755 62.100 0.207 0.000 0.882 69 T CB 0.372 69.400 68.868 0.266 0.000 1.208 69 T HN 0.543 nan 8.240 nan 0.000 0.561 70 E N 1.053 121.356 120.200 0.172 0.000 2.312 70 E HA 0.298 4.648 4.350 0.000 0.000 0.267 70 E C 0.350 176.984 176.600 0.056 0.000 0.894 70 E CA -0.975 55.532 56.400 0.178 0.000 0.773 70 E CB 1.003 30.788 29.700 0.142 0.000 1.241 70 E HN 0.408 nan 8.360 nan 0.000 0.432 71 W N 2.719 124.109 121.300 0.151 0.000 2.632 71 W HA -0.066 4.594 4.660 -0.000 0.000 0.248 71 W C 0.221 176.780 176.519 0.067 0.000 1.259 71 W CA 0.854 58.260 57.345 0.101 0.000 1.288 71 W CB -0.372 29.153 29.460 0.109 0.000 1.136 71 W HN 0.357 nan 8.180 nan 0.000 0.640 72 N N 0.028 118.116 118.700 -1.020 0.000 2.305 72 N HA -0.040 4.700 4.740 0.000 0.000 0.248 72 N C 0.301 175.447 175.510 -0.607 0.000 1.290 72 N CA -0.192 52.255 53.050 -1.005 0.000 0.873 72 N CB -0.783 36.647 38.487 -1.762 0.000 1.261 72 N HN -0.224 nan 8.380 nan 0.000 0.504 73 D N 1.537 121.627 120.400 -0.517 0.000 2.182 73 D HA -0.131 4.509 4.640 0.000 0.000 0.201 73 D C 1.309 176.891 176.300 -1.196 0.000 0.986 73 D CA 1.085 54.620 54.000 -0.774 0.000 0.847 73 D CB 0.310 40.656 40.800 -0.758 0.000 0.942 73 D HN 0.520 nan 8.370 nan 0.000 0.467 74 E N -0.301 119.446 120.200 -0.756 0.000 2.106 74 E HA -0.099 4.251 4.350 0.000 0.000 0.192 74 E C 1.905 178.328 176.600 -0.295 0.000 0.984 74 E CA 1.088 57.166 56.400 -0.538 0.000 0.806 74 E CB 0.032 29.625 29.700 -0.179 0.000 0.750 74 E HN 0.231 nan 8.360 nan 0.000 0.458 75 T N 1.607 116.000 114.554 -0.268 0.000 2.857 75 T HA -0.057 4.293 4.350 0.000 0.000 0.266 75 T C 2.006 176.626 174.700 -0.132 0.000 1.048 75 T CA 0.660 62.665 62.100 -0.158 0.000 1.139 75 T CB -0.080 68.690 68.868 -0.164 0.000 0.874 75 T HN 0.082 nan 8.240 nan 0.000 0.455 76 L N -0.404 120.705 121.223 -0.191 0.000 2.056 76 L HA -0.051 4.289 4.340 0.000 0.000 0.207 76 L C 2.526 179.424 176.870 0.046 0.000 1.078 76 L CA 1.270 56.083 54.840 -0.046 0.000 0.749 76 L CB -0.818 41.273 42.059 0.053 0.000 0.901 76 L HN 0.193 nan 8.230 nan 0.000 0.433 77 Y N 0.917 121.098 120.300 -0.200 0.000 2.102 77 Y HA -0.321 4.229 4.550 0.000 0.000 0.280 77 Y C 2.827 178.614 175.900 -0.188 0.000 1.178 77 Y CA 1.117 59.028 58.100 -0.315 0.000 1.146 77 Y CB -1.008 37.182 38.460 -0.450 0.000 0.968 77 Y HN 0.287 nan 8.280 nan 0.000 0.504 78 Q N -0.240 119.586 119.800 0.043 0.000 2.050 78 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 78 Q C 2.115 178.113 176.000 -0.003 0.000 0.980 78 Q CA 1.817 57.627 55.803 0.012 0.000 0.840 78 Q CB -0.121 28.622 28.738 0.009 0.000 0.898 78 Q HN 0.606 nan 8.270 nan 0.000 0.424 79 E N -0.270 119.936 120.200 0.009 0.000 2.072 79 E HA -0.162 4.188 4.350 0.000 0.000 0.190 79 E C 1.674 178.279 176.600 0.008 0.000 0.982 79 E CA 0.668 57.066 56.400 -0.003 0.000 0.803 79 E CB -0.150 29.547 29.700 -0.005 0.000 0.755 79 E HN 0.208 nan 8.360 nan 0.000 0.453 80 F N 2.668 122.536 119.950 -0.135 0.000 2.025 80 F HA -0.268 4.259 4.527 -0.000 0.000 0.297 80 F C 1.943 177.634 175.800 -0.182 0.000 1.132 80 F CA 1.718 59.619 58.000 -0.164 0.000 1.191 80 F CB -0.165 38.775 39.000 -0.100 0.000 0.963 80 F HN -0.040 nan 8.300 nan 0.000 0.481 81 N N 0.186 118.868 118.700 -0.030 0.000 2.396 81 N HA -0.070 4.670 4.740 0.000 0.000 0.180 81 N C 1.990 177.415 175.510 -0.142 0.000 1.028 81 N CA 1.071 54.021 53.050 -0.167 0.000 0.893 81 N CB -0.901 37.426 38.487 -0.266 0.000 0.967 81 N HN 0.462 nan 8.380 nan 0.000 0.440 82 G N 1.180 109.919 108.800 -0.102 0.000 2.509 82 G HA2 -0.124 3.836 3.960 0.000 0.000 0.218 82 G HA3 -0.124 3.836 3.960 0.000 0.000 0.218 82 G C 1.611 176.449 174.900 -0.102 0.000 1.124 82 G CA 0.074 45.122 45.100 -0.087 0.000 0.776 82 G HN 0.231 nan 8.290 nan 0.000 0.547 83 L N -0.226 120.914 121.223 -0.139 0.000 2.187 83 L HA -0.069 4.271 4.340 0.000 0.000 0.213 83 L C 2.705 179.492 176.870 -0.138 0.000 1.100 83 L CA 1.019 55.770 54.840 -0.150 0.000 0.765 83 L CB -0.240 41.688 42.059 -0.219 0.000 0.904 83 L HN 0.200 nan 8.230 nan 0.000 0.437 84 K N 0.195 120.509 120.400 -0.144 0.000 2.442 84 K HA -0.154 4.166 4.320 0.000 0.000 0.198 84 K C 1.886 178.430 176.600 -0.093 0.000 1.044 84 K CA 0.851 57.064 56.287 -0.123 0.000 0.948 84 K CB 0.030 32.456 32.500 -0.123 0.000 0.762 84 K HN 0.341 nan 8.250 nan 0.000 0.472 85 K N 0.174 120.524 120.400 -0.084 0.000 2.167 85 K HA 0.037 4.357 4.320 0.000 0.000 0.203 85 K C 1.846 178.409 176.600 -0.061 0.000 1.052 85 K CA 0.975 57.222 56.287 -0.066 0.000 0.956 85 K CB 0.139 32.605 32.500 -0.058 0.000 0.735 85 K HN 0.118 nan 8.250 nan 0.000 0.451 86 M N 0.179 119.739 119.600 -0.067 0.000 2.514 86 M HA 0.024 4.504 4.480 0.000 0.000 0.258 86 M C 0.309 176.571 176.300 -0.063 0.000 1.119 86 M CA 0.543 55.808 55.300 -0.059 0.000 1.111 86 M CB 0.037 32.602 32.600 -0.058 0.000 1.390 86 M HN -0.019 nan 8.290 nan 0.000 0.475 87 N N 0.453 119.106 118.700 -0.077 0.000 2.732 87 N HA 0.219 4.959 4.740 0.000 0.000 0.247 87 N C -2.614 172.842 175.510 -0.090 0.000 1.305 87 N CA -1.394 51.608 53.050 -0.080 0.000 0.762 87 N CB 1.123 39.556 38.487 -0.089 0.000 1.361 87 N HN -0.248 nan 8.380 nan 0.000 0.545 88 P HA -0.046 nan 4.420 nan 0.000 0.228 88 P C 0.794 178.044 177.300 -0.083 0.000 1.151 88 P CA 0.839 63.894 63.100 -0.076 0.000 0.770 88 P CB 0.397 32.062 31.700 -0.059 0.000 0.786 89 K N -1.159 119.188 120.400 -0.088 0.000 2.361 89 K HA 0.099 4.419 4.320 0.000 0.000 0.196 89 K C 0.792 177.308 176.600 -0.140 0.000 1.039 89 K CA -0.192 56.036 56.287 -0.098 0.000 1.001 89 K CB -0.558 31.894 32.500 -0.081 0.000 0.795 89 K HN 0.196 nan 8.250 nan 0.000 0.495 90 L N 2.044 123.178 121.223 -0.148 0.000 2.456 90 L HA 0.053 4.393 4.340 0.000 0.000 0.272 90 L C -0.318 176.425 176.870 -0.213 0.000 1.189 90 L CA 0.653 55.378 54.840 -0.191 0.000 0.846 90 L CB 0.423 42.374 42.059 -0.180 0.000 1.111 90 L HN -0.178 nan 8.230 nan 0.000 0.475 91 K N 3.485 123.709 120.400 -0.294 0.000 2.413 91 K HA 0.411 4.731 4.320 0.000 0.000 0.257 91 K C -0.625 175.930 176.600 -0.075 0.000 0.946 91 K CA -0.416 55.729 56.287 -0.237 0.000 0.823 91 K CB 1.624 33.843 32.500 -0.468 0.000 1.109 91 K HN 0.839 nan 8.250 nan 0.000 0.427 92 T N 0.362 114.951 114.554 0.058 0.000 2.925 92 T HA 0.789 5.139 4.350 0.000 0.000 0.285 92 T C -0.172 174.794 174.700 0.443 0.000 1.021 92 T CA -0.766 61.499 62.100 0.275 0.000 1.042 92 T CB 1.062 70.102 68.868 0.286 0.000 1.037 92 T HN 0.253 nan 8.240 nan 0.000 0.481 93 L N 1.287 122.844 121.223 0.557 0.000 2.424 93 L HA 0.649 4.989 4.340 0.000 0.000 0.258 93 L C -1.217 175.705 176.870 0.087 0.000 0.995 93 L CA -0.960 54.085 54.840 0.342 0.000 0.821 93 L CB 2.181 44.388 42.059 0.247 0.000 1.383 93 L HN 0.670 nan 8.230 nan 0.000 0.410 94 L N 1.880 122.887 121.223 -0.359 0.000 2.307 94 L HA 0.892 5.232 4.340 0.000 0.000 0.284 94 L C -0.339 176.474 176.870 -0.095 0.000 1.023 94 L CA -0.322 54.155 54.840 -0.606 0.000 0.810 94 L CB 1.367 42.740 42.059 -1.143 0.000 1.231 94 L HN 0.695 nan 8.230 nan 0.000 0.423 95 A N 6.254 129.146 122.820 0.119 0.000 2.276 95 A HA 0.599 4.919 4.320 0.000 0.000 0.316 95 A C -0.606 177.219 177.584 0.401 0.000 1.229 95 A CA -0.497 51.745 52.037 0.342 0.000 0.851 95 A CB 0.444 19.776 19.000 0.552 0.000 1.165 95 A HN 0.809 nan 8.150 nan 0.000 0.513 96 I N 2.734 123.486 120.570 0.304 0.000 2.392 96 I HA 0.669 4.839 4.170 0.000 0.000 0.295 96 I C 0.650 176.789 176.117 0.037 0.000 0.985 96 I CA 1.152 62.525 61.300 0.122 0.000 1.221 96 I CB 1.324 39.398 38.000 0.124 0.000 1.366 96 I HN 1.212 nan 8.210 nan 0.000 0.467 97 G N 4.233 112.702 108.800 -0.551 0.000 2.545 97 G HA2 0.358 4.318 3.960 0.000 0.000 0.211 97 G HA3 0.358 4.318 3.960 0.000 0.000 0.211 97 G C 0.015 174.279 174.900 -1.060 0.000 1.167 97 G CA -0.216 44.459 45.100 -0.708 0.000 1.151 97 G HN 1.959 nan 8.290 nan 0.000 0.581 98 G N -2.250 106.095 108.800 -0.758 0.000 2.539 98 G HA2 0.239 4.199 3.960 0.000 0.000 0.686 98 G HA3 0.239 4.199 3.960 0.000 0.000 0.686 98 G C 0.622 175.363 174.900 -0.265 0.000 1.258 98 G CA 0.401 44.983 45.100 -0.865 0.000 0.846 98 G HN 2.022 nan 8.290 nan 0.000 0.647 99 W N 1.052 122.173 121.300 -0.298 0.000 2.302 99 W HA -0.145 4.515 4.660 0.000 0.000 0.320 99 W C 1.455 177.852 176.519 -0.204 0.000 1.241 99 W CA 1.869 59.053 57.345 -0.268 0.000 1.264 99 W CB 0.045 29.361 29.460 -0.239 0.000 1.154 99 W HN 0.542 nan 8.180 nan 0.000 0.483 100 N N 0.592 119.148 118.700 -0.239 0.000 2.421 100 N HA -0.069 4.671 4.740 0.000 0.000 0.201 100 N C 0.964 176.339 175.510 -0.225 0.000 1.198 100 N CA 0.510 53.379 53.050 -0.301 0.000 0.838 100 N CB -0.648 37.748 38.487 -0.152 0.000 1.011 100 N HN 0.145 nan 8.380 nan 0.000 0.463 101 F N 0.919 120.639 119.950 -0.384 0.000 2.317 101 F HA 0.210 4.737 4.527 -0.000 0.000 0.293 101 F C 1.438 177.043 175.800 -0.325 0.000 1.085 101 F CA 0.960 58.763 58.000 -0.328 0.000 1.390 101 F CB 0.064 38.878 39.000 -0.309 0.000 1.077 101 F HN 0.097 nan 8.300 nan 0.000 0.517 102 G N -0.528 108.083 108.800 -0.315 0.000 2.631 102 G HA2 -0.173 3.787 3.960 0.000 0.000 0.504 102 G HA3 -0.173 3.787 3.960 0.000 0.000 0.504 102 G C 0.421 175.184 174.900 -0.229 0.000 1.306 102 G CA -0.017 44.858 45.100 -0.375 0.000 0.897 102 G HN 0.593 nan 8.290 nan 0.000 0.520 103 T N -3.147 111.285 114.554 -0.203 0.000 2.978 103 T HA 0.213 4.563 4.350 0.000 0.000 0.248 103 T C 1.967 176.517 174.700 -0.250 0.000 1.018 103 T CA 1.410 63.434 62.100 -0.126 0.000 1.026 103 T CB 0.077 69.050 68.868 0.175 0.000 1.032 103 T HN 0.675 nan 8.240 nan 0.000 0.485 104 Q N 2.453 122.097 119.800 -0.260 0.000 1.968 104 Q HA -0.170 4.170 4.340 0.000 0.000 0.216 104 Q C 2.181 177.977 176.000 -0.340 0.000 1.037 104 Q CA 2.276 57.919 55.803 -0.267 0.000 0.889 104 Q CB -0.455 28.110 28.738 -0.289 0.000 0.998 104 Q HN 0.499 nan 8.270 nan 0.000 0.417 105 K N -0.708 119.396 120.400 -0.493 0.000 2.218 105 K HA -0.163 4.157 4.320 0.000 0.000 0.205 105 K C 1.982 178.259 176.600 -0.538 0.000 1.046 105 K CA 1.228 57.197 56.287 -0.530 0.000 0.933 105 K CB -0.273 31.831 32.500 -0.659 0.000 0.728 105 K HN 0.092 nan 8.250 nan 0.000 0.454 106 F N 1.051 120.627 119.950 -0.624 0.000 2.074 106 F HA -0.134 4.393 4.527 -0.000 0.000 0.293 106 F C 2.680 178.043 175.800 -0.728 0.000 1.116 106 F CA 1.205 58.638 58.000 -0.945 0.000 1.212 106 F CB -0.900 36.822 39.000 -2.130 0.000 0.998 106 F HN -0.076 nan 8.300 nan 0.000 0.471 107 T N -0.513 113.822 114.554 -0.365 0.000 2.737 107 T HA -0.257 4.094 4.350 0.000 0.000 0.269 107 T C 1.834 176.540 174.700 0.009 0.000 1.040 107 T CA 1.761 63.876 62.100 0.026 0.000 1.142 107 T CB -0.423 68.511 68.868 0.109 0.000 0.861 107 T HN 0.361 nan 8.240 nan 0.000 0.456 108 D N 0.342 120.691 120.400 -0.085 0.000 2.123 108 D HA -0.084 4.556 4.640 0.000 0.000 0.200 108 D C 2.174 178.488 176.300 0.023 0.000 0.976 108 D CA 0.787 54.760 54.000 -0.045 0.000 0.831 108 D CB -0.125 40.602 40.800 -0.123 0.000 0.974 108 D HN 0.245 nan 8.370 nan 0.000 0.469 109 M N 1.484 121.053 119.600 -0.051 0.000 2.229 109 M HA -0.111 4.369 4.480 0.000 0.000 0.264 109 M C 1.796 178.156 176.300 0.099 0.000 1.063 109 M CA 1.134 56.475 55.300 0.069 0.000 1.114 109 M CB -0.259 32.244 32.600 -0.162 0.000 1.387 109 M HN 0.018 nan 8.290 nan 0.000 0.420 110 V N -1.965 118.004 119.914 0.092 0.000 3.633 110 V HA 0.315 4.435 4.120 0.000 0.000 0.283 110 V C 2.024 178.198 176.094 0.134 0.000 1.305 110 V CA 0.674 63.063 62.300 0.149 0.000 1.153 110 V CB -1.714 30.269 31.823 0.266 0.000 0.950 110 V HN 0.350 nan 8.190 nan 0.000 0.432 111 A N 1.616 124.502 122.820 0.109 0.000 1.929 111 A HA 0.169 4.489 4.320 0.000 0.000 0.216 111 A C 1.525 179.149 177.584 0.067 0.000 1.176 111 A CA 1.653 53.742 52.037 0.087 0.000 0.628 111 A CB -0.425 18.620 19.000 0.074 0.000 0.816 111 A HN 0.851 nan 8.150 nan 0.000 0.444 112 T N -5.487 109.103 114.554 0.061 0.000 2.900 112 T HA 0.651 5.001 4.350 0.000 0.000 0.295 112 T C 0.887 175.608 174.700 0.035 0.000 1.044 112 T CA 0.001 62.123 62.100 0.037 0.000 0.995 112 T CB 1.677 70.553 68.868 0.012 0.000 1.072 112 T HN 0.663 nan 8.240 nan 0.000 0.473 113 A N 2.626 125.463 122.820 0.028 0.000 1.881 113 A HA -0.225 4.095 4.320 0.000 0.000 0.219 113 A C 2.241 179.839 177.584 0.023 0.000 1.215 113 A CA 2.264 54.318 52.037 0.029 0.000 0.648 113 A CB -1.400 17.613 19.000 0.020 0.000 0.832 113 A HN 0.990 nan 8.150 nan 0.000 0.455 114 N N -0.289 118.412 118.700 0.001 0.000 2.348 114 N HA -0.182 4.558 4.740 0.000 0.000 0.185 114 N C 1.257 176.747 175.510 -0.034 0.000 1.019 114 N CA 1.518 54.558 53.050 -0.017 0.000 0.880 114 N CB -0.271 38.194 38.487 -0.037 0.000 0.965 114 N HN 0.509 nan 8.380 nan 0.000 0.437 115 N N 0.885 119.563 118.700 -0.036 0.000 2.220 115 N HA 0.006 4.746 4.740 0.000 0.000 0.182 115 N C 1.713 177.290 175.510 0.113 0.000 1.023 115 N CA 0.545 53.574 53.050 -0.036 0.000 0.856 115 N CB -0.279 38.209 38.487 0.002 0.000 0.997 115 N HN 0.289 nan 8.380 nan 0.000 0.429 116 R N 1.015 121.585 120.500 0.117 0.000 2.091 116 R HA -0.124 4.216 4.340 0.000 0.000 0.238 116 R C 2.137 178.549 176.300 0.186 0.000 1.136 116 R CA 1.132 57.334 56.100 0.171 0.000 0.959 116 R CB -0.234 30.140 30.300 0.123 0.000 0.856 116 R HN 0.372 nan 8.270 nan 0.000 0.437 117 Q N 0.382 120.248 119.800 0.109 0.000 2.084 117 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 117 Q C 1.621 177.678 176.000 0.094 0.000 0.978 117 Q CA 1.960 57.813 55.803 0.083 0.000 0.844 117 Q CB -0.023 28.743 28.738 0.047 0.000 0.898 117 Q HN 0.268 nan 8.270 nan 0.000 0.426 118 T N 1.163 115.776 114.554 0.098 0.000 2.720 118 T HA -0.160 4.190 4.350 0.000 0.000 0.268 118 T C 1.359 176.157 174.700 0.164 0.000 1.037 118 T CA 1.477 63.639 62.100 0.104 0.000 1.144 118 T CB -0.463 68.451 68.868 0.075 0.000 0.864 118 T HN 0.340 nan 8.240 nan 0.000 0.444 119 F N 1.988 121.983 119.950 0.075 0.000 2.031 119 F HA -0.117 4.410 4.527 -0.000 0.000 0.295 119 F C 2.325 178.171 175.800 0.077 0.000 1.133 119 F CA 0.834 58.880 58.000 0.077 0.000 1.188 119 F CB -0.989 38.060 39.000 0.082 0.000 0.974 119 F HN -0.106 nan 8.300 nan 0.000 0.473 120 V N 1.377 121.265 119.914 -0.044 0.000 2.250 120 V HA -0.440 3.680 4.120 0.000 0.000 0.253 120 V C 2.272 178.315 176.094 -0.085 0.000 1.065 120 V CA 2.445 64.668 62.300 -0.129 0.000 1.039 120 V CB -1.035 30.793 31.823 0.008 0.000 0.647 120 V HN 0.412 nan 8.190 nan 0.000 0.446 121 N N 0.369 119.061 118.700 -0.014 0.000 2.166 121 N HA -0.131 4.609 4.740 0.000 0.000 0.186 121 N C 2.124 177.636 175.510 0.005 0.000 1.019 121 N CA 1.778 54.837 53.050 0.015 0.000 0.856 121 N CB -0.492 38.014 38.487 0.032 0.000 0.993 121 N HN 0.714 nan 8.380 nan 0.000 0.426 122 S N 0.206 115.889 115.700 -0.028 0.000 2.371 122 S HA 0.063 4.533 4.470 0.000 0.000 0.224 122 S C 2.133 176.720 174.600 -0.023 0.000 1.029 122 S CA 0.926 59.132 58.200 0.009 0.000 0.978 122 S CB -0.443 62.771 63.200 0.023 0.000 0.833 122 S HN 0.302 nan 8.310 nan 0.000 0.466 123 A N 2.472 125.145 122.820 -0.246 0.000 1.859 123 A HA -0.020 4.300 4.320 0.000 0.000 0.217 123 A C 2.253 179.855 177.584 0.028 0.000 1.198 123 A CA 1.758 53.663 52.037 -0.219 0.000 0.629 123 A CB -1.115 17.643 19.000 -0.403 0.000 0.830 123 A HN 0.581 nan 8.150 nan 0.000 0.446 124 I N -1.148 119.463 120.570 0.067 0.000 2.091 124 I HA -0.317 3.853 4.170 0.000 0.000 0.239 124 I C 2.795 178.938 176.117 0.043 0.000 1.061 124 I CA 2.087 63.428 61.300 0.067 0.000 1.317 124 I CB -0.374 37.684 38.000 0.096 0.000 1.031 124 I HN 0.397 nan 8.210 nan 0.000 0.401 125 R N 0.188 120.719 120.500 0.051 0.000 2.105 125 R HA -0.231 4.109 4.340 0.000 0.000 0.239 125 R C 2.377 178.695 176.300 0.031 0.000 1.135 125 R CA 1.729 57.844 56.100 0.026 0.000 0.967 125 R CB -0.312 30.005 30.300 0.028 0.000 0.861 125 R HN 0.231 nan 8.270 nan 0.000 0.442 126 F N 0.860 120.792 119.950 -0.031 0.000 2.113 126 F HA -0.096 4.431 4.527 -0.000 0.000 0.297 126 F C 1.884 177.726 175.800 0.071 0.000 1.103 126 F CA 1.371 59.388 58.000 0.029 0.000 1.248 126 F CB -0.179 38.860 39.000 0.064 0.000 0.999 126 F HN -0.050 nan 8.300 nan 0.000 0.475 127 L N -0.335 121.070 121.223 0.302 0.000 2.012 127 L HA -0.233 4.107 4.340 0.000 0.000 0.210 127 L C 2.709 179.652 176.870 0.122 0.000 1.073 127 L CA 1.106 56.091 54.840 0.242 0.000 0.748 127 L CB -0.725 41.387 42.059 0.088 0.000 0.891 127 L HN 0.035 nan 8.230 nan 0.000 0.431 128 R N 0.168 120.674 120.500 0.010 0.000 2.073 128 R HA -0.122 4.218 4.340 0.000 0.000 0.234 128 R C 2.209 178.435 176.300 -0.123 0.000 1.134 128 R CA 0.890 56.958 56.100 -0.053 0.000 0.952 128 R CB -0.662 29.600 30.300 -0.063 0.000 0.850 128 R HN 0.236 nan 8.270 nan 0.000 0.433 129 K N 0.499 120.760 120.400 -0.231 0.000 2.052 129 K HA -0.193 4.127 4.320 0.000 0.000 0.215 129 K C 1.668 177.968 176.600 -0.501 0.000 1.053 129 K CA 1.772 57.777 56.287 -0.471 0.000 0.934 129 K CB -0.203 31.805 32.500 -0.820 0.000 0.717 129 K HN 0.246 nan 8.250 nan 0.000 0.450 130 Y N -0.202 120.014 120.300 -0.140 0.000 2.457 130 Y HA 0.164 4.714 4.550 0.000 0.000 0.263 130 Y C 0.728 176.490 175.900 -0.230 0.000 1.164 130 Y CA 0.094 58.100 58.100 -0.156 0.000 1.274 130 Y CB 0.422 38.790 38.460 -0.153 0.000 1.097 130 Y HN -0.033 nan 8.280 nan 0.000 0.523 131 S N -0.272 115.395 115.700 -0.056 0.000 3.808 131 S HA -0.184 4.286 4.470 0.000 0.000 0.312 131 S C -0.424 174.081 174.600 -0.158 0.000 1.134 131 S CA -0.160 57.976 58.200 -0.107 0.000 0.884 131 S CB -2.165 60.957 63.200 -0.131 0.000 0.918 131 S HN 0.293 nan 8.310 nan 0.000 0.523 132 F N 1.783 121.724 119.950 -0.015 0.000 2.385 132 F HA 0.367 4.894 4.527 -0.000 0.000 0.336 132 F C 1.511 177.296 175.800 -0.025 0.000 1.100 132 F CA -0.783 57.214 58.000 -0.005 0.000 1.116 132 F CB 0.694 39.674 39.000 -0.032 0.000 1.166 132 F HN 0.025 nan 8.300 nan 0.000 0.511 133 D N 1.440 121.965 120.400 0.209 0.000 2.349 133 D HA 0.199 4.839 4.640 0.000 0.000 0.215 133 D C 0.844 177.179 176.300 0.059 0.000 1.016 133 D CA 0.569 54.621 54.000 0.087 0.000 0.870 133 D CB 0.563 41.402 40.800 0.065 0.000 0.917 133 D HN 0.650 nan 8.370 nan 0.000 0.524 134 G N 0.139 109.006 108.800 0.111 0.000 2.430 134 G HA2 0.414 4.374 3.960 0.000 0.000 0.300 134 G HA3 0.414 4.374 3.960 0.000 0.000 0.300 134 G C -2.275 172.661 174.900 0.061 0.000 1.330 134 G CA -0.738 44.385 45.100 0.038 0.000 0.813 134 G HN 0.049 nan 8.290 nan 0.000 0.487 135 L N 0.561 121.857 121.223 0.121 0.000 2.356 135 L HA 0.777 5.117 4.340 0.000 0.000 0.277 135 L C -1.401 175.563 176.870 0.156 0.000 0.996 135 L CA -0.640 54.289 54.840 0.149 0.000 0.822 135 L CB 2.068 44.290 42.059 0.272 0.000 1.256 135 L HN 0.572 nan 8.230 nan 0.000 0.413 136 D N 4.654 125.145 120.400 0.152 0.000 2.414 136 D HA 0.356 4.996 4.640 0.000 0.000 0.232 136 D C -0.976 175.480 176.300 0.260 0.000 1.070 136 D CA -0.185 53.918 54.000 0.173 0.000 0.839 136 D CB 0.787 41.713 40.800 0.210 0.000 1.079 136 D HN 0.527 nan 8.370 nan 0.000 0.521 137 L N 3.273 124.647 121.223 0.251 0.000 2.360 137 L HA 0.329 4.670 4.340 0.000 0.000 0.276 137 L C 0.048 177.101 176.870 0.304 0.000 1.121 137 L CA -0.221 54.805 54.840 0.309 0.000 0.845 137 L CB 0.779 43.039 42.059 0.334 0.000 1.143 137 L HN 0.445 nan 8.230 nan 0.000 0.452 138 D N 3.210 123.779 120.400 0.283 0.000 2.552 138 D HA 0.112 4.752 4.640 0.000 0.000 0.285 138 D C -1.252 175.104 176.300 0.094 0.000 1.206 138 D CA -0.366 53.769 54.000 0.225 0.000 0.826 138 D CB 0.451 41.453 40.800 0.336 0.000 1.179 138 D HN 0.317 nan 8.370 nan 0.000 0.508 139 W N 3.471 124.583 121.300 -0.313 0.000 2.316 139 W HA 0.408 5.068 4.660 -0.000 0.000 0.308 139 W C -0.864 175.455 176.519 -0.333 0.000 1.106 139 W CA -0.924 56.029 57.345 -0.653 0.000 1.262 139 W CB 0.660 29.379 29.460 -1.236 0.000 1.233 139 W HN 0.189 nan 8.180 nan 0.000 0.447 140 E N 7.242 127.482 120.200 0.066 0.000 2.256 140 E HA 0.223 4.573 4.350 0.000 0.000 0.243 140 E C -1.512 174.814 176.600 -0.457 0.000 0.925 140 E CA -0.497 55.520 56.400 -0.638 0.000 0.748 140 E CB 1.006 30.186 29.700 -0.868 0.000 1.206 140 E HN 0.282 nan 8.360 nan 0.000 0.428 141 Y N 0.090 120.451 120.300 0.102 0.000 2.597 141 Y HA 0.292 4.842 4.550 0.000 0.000 0.340 141 Y C -2.546 173.004 175.900 -0.584 0.000 1.097 141 Y CA -2.908 55.083 58.100 -0.183 0.000 1.037 141 Y CB 1.482 39.897 38.460 -0.075 0.000 1.305 141 Y HN 0.236 nan 8.280 nan 0.000 0.463 142 P HA 0.218 nan 4.420 nan 0.000 0.264 142 P C 0.544 177.425 177.300 -0.698 0.000 1.229 142 P CA 1.401 63.587 63.100 -1.524 0.000 0.780 142 P CB 0.280 30.694 31.700 -2.143 0.000 0.808 143 G N 1.547 110.156 108.800 -0.318 0.000 2.184 143 G HA2 -0.142 3.818 3.960 0.000 0.000 0.206 143 G HA3 -0.142 3.818 3.960 0.000 0.000 0.206 143 G C 0.229 175.118 174.900 -0.019 0.000 0.995 143 G CA -0.088 44.917 45.100 -0.159 0.000 0.651 143 G HN 0.550 nan 8.290 nan 0.000 0.511 144 S N -1.016 114.727 115.700 0.073 0.000 2.752 144 S HA 0.621 5.091 4.470 0.000 0.000 0.284 144 S C -0.104 174.590 174.600 0.158 0.000 1.189 144 S CA -0.110 58.188 58.200 0.164 0.000 0.835 144 S CB 1.366 64.803 63.200 0.396 0.000 1.192 144 S HN 0.670 nan 8.310 nan 0.000 0.506 145 Q N -0.204 119.685 119.800 0.149 0.000 2.461 145 Q HA -0.219 4.121 4.340 0.000 0.000 0.273 145 Q C 0.721 176.726 176.000 0.008 0.000 1.163 145 Q CA 1.398 57.229 55.803 0.047 0.000 0.929 145 Q CB -2.198 26.514 28.738 -0.042 0.000 1.334 145 Q HN 1.704 nan 8.270 nan 0.000 0.499 146 G N -1.397 107.420 108.800 0.029 0.000 2.148 146 G HA2 -0.236 3.724 3.960 0.000 0.000 0.203 146 G HA3 -0.236 3.724 3.960 0.000 0.000 0.203 146 G C -0.090 174.839 174.900 0.048 0.000 0.993 146 G CA 0.251 45.359 45.100 0.013 0.000 0.661 146 G HN 0.528 nan 8.290 nan 0.000 0.518 147 S N 1.253 117.003 115.700 0.083 0.000 2.442 147 S HA 0.691 5.161 4.470 0.000 0.000 0.297 147 S C -2.343 172.289 174.600 0.054 0.000 1.131 147 S CA -1.272 57.000 58.200 0.119 0.000 1.092 147 S CB 1.474 64.784 63.200 0.184 0.000 0.998 147 S HN 0.124 nan 8.310 nan 0.000 0.478 148 P HA 0.200 nan 4.420 nan 0.000 0.271 148 P C 0.077 177.375 177.300 -0.003 0.000 1.216 148 P CA -0.200 62.913 63.100 0.022 0.000 0.776 148 P CB 0.603 32.323 31.700 0.033 0.000 0.881 149 A N 3.206 126.014 122.820 -0.021 0.000 2.194 149 A HA -0.151 4.169 4.320 0.000 0.000 0.220 149 A C 1.951 179.510 177.584 -0.041 0.000 1.162 149 A CA 1.485 53.495 52.037 -0.045 0.000 0.674 149 A CB -1.352 17.625 19.000 -0.039 0.000 0.789 149 A HN 0.489 nan 8.150 nan 0.000 0.470 150 V N -0.144 119.762 119.914 -0.013 0.000 2.809 150 V HA -0.135 3.985 4.120 0.000 0.000 0.256 150 V C 1.413 177.510 176.094 0.004 0.000 1.080 150 V CA 2.251 64.552 62.300 0.001 0.000 1.102 150 V CB -0.544 31.291 31.823 0.021 0.000 0.705 150 V HN 0.507 nan 8.190 nan 0.000 0.475 151 D N -0.054 120.344 120.400 -0.004 0.000 2.371 151 D HA -0.107 4.533 4.640 0.000 0.000 0.221 151 D C 1.950 178.146 176.300 -0.173 0.000 0.986 151 D CA 0.778 54.767 54.000 -0.018 0.000 0.899 151 D CB 0.054 40.873 40.800 0.031 0.000 0.902 151 D HN 0.581 nan 8.370 nan 0.000 0.530 152 K N 0.894 121.201 120.400 -0.156 0.000 2.025 152 K HA -0.139 4.181 4.320 0.000 0.000 0.207 152 K C 1.487 178.053 176.600 -0.057 0.000 1.049 152 K CA 1.145 57.322 56.287 -0.184 0.000 0.933 152 K CB 0.242 32.660 32.500 -0.137 0.000 0.714 152 K HN -0.139 nan 8.250 nan 0.000 0.438 153 E N -0.025 120.165 120.200 -0.017 0.000 2.230 153 E HA 0.015 4.365 4.350 0.000 0.000 0.192 153 E C 1.835 178.461 176.600 0.044 0.000 0.987 153 E CA 0.527 56.937 56.400 0.016 0.000 0.841 153 E CB 0.232 29.938 29.700 0.010 0.000 0.783 153 E HN 0.226 nan 8.360 nan 0.000 0.481 154 R N -0.404 120.136 120.500 0.065 0.000 2.189 154 R HA -0.057 4.283 4.340 0.000 0.000 0.218 154 R C 1.772 178.170 176.300 0.163 0.000 1.074 154 R CA 0.666 56.835 56.100 0.115 0.000 0.991 154 R CB -0.202 30.195 30.300 0.161 0.000 0.883 154 R HN 0.192 nan 8.270 nan 0.000 0.457 155 F N 1.836 121.745 119.950 -0.068 0.000 2.098 155 F HA -0.118 4.409 4.527 0.000 0.000 0.294 155 F C 2.065 177.849 175.800 -0.027 0.000 1.107 155 F CA 1.482 59.422 58.000 -0.100 0.000 1.234 155 F CB -0.557 38.234 39.000 -0.348 0.000 1.002 155 F HN -0.166 nan 8.300 nan 0.000 0.472 156 T N -0.508 114.019 114.554 -0.045 0.000 2.849 156 T HA -0.177 4.173 4.350 0.000 0.000 0.270 156 T C 1.827 176.468 174.700 -0.099 0.000 1.066 156 T CA 1.906 63.944 62.100 -0.103 0.000 1.130 156 T CB -0.573 68.291 68.868 -0.007 0.000 0.864 156 T HN 0.312 nan 8.240 nan 0.000 0.481 157 T N 2.025 116.553 114.554 -0.044 0.000 2.809 157 T HA 0.059 4.409 4.350 0.000 0.000 0.260 157 T C 1.867 176.543 174.700 -0.040 0.000 1.039 157 T CA 0.544 62.631 62.100 -0.022 0.000 1.141 157 T CB -0.421 68.460 68.868 0.022 0.000 0.869 157 T HN 0.154 nan 8.240 nan 0.000 0.437 158 L N 1.614 122.821 121.223 -0.027 0.000 2.079 158 L HA -0.060 4.280 4.340 0.000 0.000 0.210 158 L C 2.322 179.124 176.870 -0.113 0.000 1.081 158 L CA 1.540 56.376 54.840 -0.007 0.000 0.752 158 L CB -0.824 41.284 42.059 0.081 0.000 0.896 158 L HN 0.064 nan 8.230 nan 0.000 0.433 159 V N -0.355 119.404 119.914 -0.257 0.000 2.244 159 V HA -0.307 3.813 4.120 0.000 0.000 0.244 159 V C 2.577 178.563 176.094 -0.179 0.000 1.042 159 V CA 2.073 64.209 62.300 -0.274 0.000 1.006 159 V CB -0.619 30.980 31.823 -0.373 0.000 0.641 159 V HN 0.555 nan 8.190 nan 0.000 0.446 160 Q N -0.508 119.214 119.800 -0.132 0.000 2.152 160 Q HA -0.269 4.071 4.340 0.000 0.000 0.206 160 Q C 2.021 177.964 176.000 -0.095 0.000 0.985 160 Q CA 1.836 57.586 55.803 -0.089 0.000 0.863 160 Q CB -0.341 28.365 28.738 -0.054 0.000 0.904 160 Q HN 0.623 nan 8.270 nan 0.000 0.422 161 D N 0.690 121.036 120.400 -0.090 0.000 2.097 161 D HA -0.116 4.524 4.640 0.000 0.000 0.195 161 D C 2.012 178.210 176.300 -0.171 0.000 0.989 161 D CA 0.927 54.878 54.000 -0.081 0.000 0.827 161 D CB -0.180 40.605 40.800 -0.026 0.000 0.966 161 D HN 0.183 nan 8.370 nan 0.000 0.456 162 L N 0.696 121.754 121.223 -0.275 0.000 2.017 162 L HA -0.173 4.167 4.340 0.000 0.000 0.208 162 L C 2.592 178.962 176.870 -0.835 0.000 1.073 162 L CA 1.222 55.668 54.840 -0.657 0.000 0.745 162 L CB -0.461 41.224 42.059 -0.624 0.000 0.894 162 L HN -0.030 nan 8.230 nan 0.000 0.432 163 A N 0.569 123.137 122.820 -0.420 0.000 1.873 163 A HA -0.298 4.022 4.320 0.000 0.000 0.218 163 A C 2.001 179.543 177.584 -0.070 0.000 1.193 163 A CA 2.534 54.464 52.037 -0.178 0.000 0.629 163 A CB -1.065 17.887 19.000 -0.080 0.000 0.826 163 A HN 0.566 nan 8.150 nan 0.000 0.447 164 N N -0.003 118.652 118.700 -0.075 0.000 2.043 164 N HA -0.095 4.645 4.740 0.000 0.000 0.193 164 N C 1.963 177.487 175.510 0.023 0.000 1.037 164 N CA 1.176 54.219 53.050 -0.013 0.000 0.851 164 N CB -0.301 38.175 38.487 -0.019 0.000 1.027 164 N HN 0.507 nan 8.380 nan 0.000 0.422 165 A N 0.761 123.574 122.820 -0.011 0.000 1.972 165 A HA -0.112 4.208 4.320 0.000 0.000 0.219 165 A C 1.651 179.383 177.584 0.247 0.000 1.169 165 A CA 1.063 53.145 52.037 0.075 0.000 0.635 165 A CB -0.570 18.454 19.000 0.040 0.000 0.810 165 A HN 0.188 nan 8.150 nan 0.000 0.446 166 F N -0.235 119.723 119.950 0.014 0.000 2.113 166 F HA -0.106 4.421 4.527 0.000 0.000 0.297 166 F C 2.571 178.383 175.800 0.019 0.000 1.103 166 F CA 1.190 59.200 58.000 0.017 0.000 1.248 166 F CB -1.226 37.788 39.000 0.022 0.000 0.999 166 F HN 0.429 nan 8.300 nan 0.000 0.475 167 Q N -0.217 119.718 119.800 0.225 0.000 2.167 167 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 167 Q C 2.073 178.127 176.000 0.091 0.000 0.970 167 Q CA 1.362 57.242 55.803 0.128 0.000 0.855 167 Q CB 0.077 28.872 28.738 0.094 0.000 0.911 167 Q HN 0.309 nan 8.270 nan 0.000 0.438 168 Q N 0.161 120.016 119.800 0.091 0.000 2.096 168 Q HA -0.145 4.195 4.340 0.000 0.000 0.197 168 Q C 1.908 177.946 176.000 0.062 0.000 0.964 168 Q CA 1.032 56.874 55.803 0.065 0.000 0.838 168 Q CB -0.256 28.517 28.738 0.057 0.000 0.906 168 Q HN 0.453 nan 8.270 nan 0.000 0.444 169 E N 1.196 121.446 120.200 0.083 0.000 2.038 169 E HA -0.173 4.177 4.350 0.000 0.000 0.195 169 E C 1.859 178.479 176.600 0.033 0.000 1.000 169 E CA 1.317 57.752 56.400 0.059 0.000 0.803 169 E CB -0.007 29.738 29.700 0.074 0.000 0.750 169 E HN 0.211 nan 8.360 nan 0.000 0.448 170 A N 1.171 124.012 122.820 0.036 0.000 1.927 170 A HA -0.286 4.034 4.320 0.000 0.000 0.220 170 A C 2.196 179.790 177.584 0.018 0.000 1.185 170 A CA 2.201 54.249 52.037 0.018 0.000 0.639 170 A CB -0.657 18.359 19.000 0.028 0.000 0.820 170 A HN 0.424 nan 8.150 nan 0.000 0.451 171 Q N -1.157 118.659 119.800 0.026 0.000 2.049 171 Q HA -0.120 4.220 4.340 0.000 0.000 0.198 171 Q C 2.440 178.449 176.000 0.015 0.000 0.971 171 Q CA 1.970 57.786 55.803 0.021 0.000 0.833 171 Q CB -0.497 28.256 28.738 0.025 0.000 0.896 171 Q HN 0.899 nan 8.270 nan 0.000 0.434 172 T N -1.120 113.444 114.554 0.017 0.000 2.821 172 T HA -0.118 4.232 4.350 0.000 0.000 0.267 172 T C 2.112 176.816 174.700 0.005 0.000 1.046 172 T CA 1.461 63.568 62.100 0.012 0.000 1.139 172 T CB -0.308 68.569 68.868 0.015 0.000 0.871 172 T HN 0.289 nan 8.240 nan 0.000 0.454 173 S N 0.590 116.292 115.700 0.003 0.000 2.470 173 S HA 0.358 4.828 4.470 0.000 0.000 0.225 173 S C 2.005 176.600 174.600 -0.008 0.000 1.006 173 S CA 0.641 58.838 58.200 -0.005 0.000 0.934 173 S CB -0.882 62.311 63.200 -0.011 0.000 0.778 173 S HN 1.469 nan 8.310 nan 0.000 0.517 174 G N 1.168 109.966 108.800 -0.004 0.000 2.160 174 G HA2 -0.255 3.705 3.960 0.000 0.000 0.251 174 G HA3 -0.255 3.705 3.960 0.000 0.000 0.251 174 G C -0.061 174.833 174.900 -0.010 0.000 1.008 174 G CA 0.591 45.688 45.100 -0.005 0.000 0.724 174 G HN 0.624 nan 8.290 nan 0.000 0.514 175 K N -0.566 119.826 120.400 -0.014 0.000 2.245 175 K HA 0.528 4.849 4.320 0.000 0.000 0.234 175 K C 0.110 176.699 176.600 -0.018 0.000 1.021 175 K CA -1.005 55.270 56.287 -0.021 0.000 0.898 175 K CB 0.993 33.474 32.500 -0.031 0.000 1.163 175 K HN 0.086 nan 8.250 nan 0.000 0.459 176 E N 2.038 122.225 120.200 -0.022 0.000 2.366 176 E HA -0.053 4.297 4.350 0.000 0.000 0.266 176 E C -0.498 176.088 176.600 -0.023 0.000 1.015 176 E CA 0.145 56.537 56.400 -0.015 0.000 0.906 176 E CB 0.400 30.091 29.700 -0.015 0.000 0.979 176 E HN 0.298 nan 8.360 nan 0.000 0.443 177 R N 4.675 125.172 120.500 -0.005 0.000 2.485 177 R HA -0.071 4.269 4.340 0.000 0.000 0.304 177 R C -0.370 175.898 176.300 -0.053 0.000 0.934 177 R CA -0.572 55.523 56.100 -0.008 0.000 1.102 177 R CB 0.110 30.436 30.300 0.044 0.000 0.906 177 R HN 0.439 nan 8.270 nan 0.000 0.407 178 L N 5.450 126.556 121.223 -0.195 0.000 2.543 178 L HA -0.042 4.298 4.340 0.000 0.000 0.285 178 L C 0.290 177.049 176.870 -0.185 0.000 1.236 178 L CA 0.821 55.429 54.840 -0.387 0.000 0.871 178 L CB 0.104 41.511 42.059 -1.087 0.000 1.121 178 L HN 0.602 nan 8.230 nan 0.000 0.501 179 L N 4.241 125.437 121.223 -0.044 0.000 2.357 179 L HA 0.413 4.753 4.340 0.000 0.000 0.273 179 L C -0.395 176.599 176.870 0.206 0.000 1.080 179 L CA -0.684 54.237 54.840 0.135 0.000 0.803 179 L CB 1.421 43.606 42.059 0.211 0.000 1.174 179 L HN 0.385 nan 8.230 nan 0.000 0.443 180 L N 2.649 123.993 121.223 0.202 0.000 2.376 180 L HA 0.615 4.955 4.340 0.000 0.000 0.275 180 L C -0.341 176.462 176.870 -0.111 0.000 0.987 180 L CA 0.203 55.133 54.840 0.151 0.000 0.828 180 L CB 1.695 43.855 42.059 0.169 0.000 1.249 180 L HN 0.716 nan 8.230 nan 0.000 0.409 181 S N 3.418 119.005 115.700 -0.188 0.000 2.651 181 S HA 1.032 5.502 4.470 0.000 0.000 0.279 181 S C -0.959 173.577 174.600 -0.106 0.000 1.148 181 S CA -0.280 57.680 58.200 -0.401 0.000 0.837 181 S CB 1.831 64.420 63.200 -1.018 0.000 1.138 181 S HN 1.193 nan 8.310 nan 0.000 0.478 182 A N 0.294 123.076 122.820 -0.063 0.000 2.520 182 A HA 0.890 5.210 4.320 0.000 0.000 0.298 182 A C -0.361 177.268 177.584 0.074 0.000 1.051 182 A CA -0.485 51.616 52.037 0.106 0.000 0.690 182 A CB 1.220 20.359 19.000 0.232 0.000 1.281 182 A HN 1.831 nan 8.150 nan 0.000 0.402 183 A N 1.155 124.064 122.820 0.148 0.000 2.328 183 A HA 0.646 4.966 4.320 0.000 0.000 0.284 183 A C 0.239 177.808 177.584 -0.026 0.000 1.160 183 A CA 0.136 52.227 52.037 0.091 0.000 0.818 183 A CB -0.015 19.091 19.000 0.176 0.000 1.087 183 A HN 2.191 nan 8.150 nan 0.000 0.504 184 V N 0.359 120.121 119.914 -0.254 0.000 2.914 184 V HA 0.836 4.956 4.120 0.000 0.000 0.314 184 V C -2.852 172.987 176.094 -0.426 0.000 1.084 184 V CA -2.543 59.483 62.300 -0.458 0.000 0.963 184 V CB 1.983 33.201 31.823 -1.008 0.000 1.025 184 V HN 0.740 nan 8.190 nan 0.000 0.432 185 P HA 0.350 nan 4.420 nan 0.000 0.276 185 P C 0.277 177.519 177.300 -0.097 0.000 1.244 185 P CA 0.077 62.956 63.100 -0.368 0.000 0.801 185 P CB 1.907 33.126 31.700 -0.803 0.000 1.006 186 A N 2.747 125.525 122.820 -0.070 0.000 1.911 186 A HA 0.219 4.539 4.320 0.000 0.000 0.212 186 A C 1.503 179.228 177.584 0.235 0.000 1.189 186 A CA 0.942 53.080 52.037 0.168 0.000 0.639 186 A CB -1.334 17.753 19.000 0.146 0.000 0.839 186 A HN 0.655 nan 8.150 nan 0.000 0.449 187 G N 0.093 109.005 108.800 0.186 0.000 2.150 187 G HA2 0.134 4.094 3.960 0.000 0.000 0.250 187 G HA3 0.134 4.094 3.960 0.000 0.000 0.250 187 G C 0.559 175.542 174.900 0.138 0.000 1.179 187 G CA 0.608 45.840 45.100 0.220 0.000 0.934 187 G HN 0.485 nan 8.290 nan 0.000 0.453 188 Q N 2.280 122.121 119.800 0.068 0.000 2.133 188 Q HA -0.188 4.152 4.340 0.000 0.000 0.208 188 Q C 2.470 178.450 176.000 -0.034 0.000 0.991 188 Q CA 2.830 58.627 55.803 -0.011 0.000 0.867 188 Q CB -0.450 28.276 28.738 -0.019 0.000 0.911 188 Q HN 0.611 nan 8.270 nan 0.000 0.417 189 T N -0.379 114.141 114.554 -0.056 0.000 2.708 189 T HA -0.163 4.187 4.350 0.000 0.000 0.266 189 T C 1.267 175.866 174.700 -0.170 0.000 1.037 189 T CA 1.694 63.698 62.100 -0.160 0.000 1.146 189 T CB -0.518 68.171 68.868 -0.297 0.000 0.865 189 T HN 0.378 nan 8.240 nan 0.000 0.435 190 Y N 0.936 121.212 120.300 -0.040 0.000 2.242 190 Y HA -0.042 4.508 4.550 0.000 0.000 0.291 190 Y C 2.589 178.521 175.900 0.053 0.000 1.137 190 Y CA 0.125 58.194 58.100 -0.051 0.000 1.181 190 Y CB -0.880 37.446 38.460 -0.223 0.000 0.989 190 Y HN 0.003 nan 8.280 nan 0.000 0.527 191 V N 0.071 120.091 119.914 0.177 0.000 2.295 191 V HA -0.283 3.837 4.120 0.000 0.000 0.246 191 V C 1.895 178.038 176.094 0.082 0.000 1.049 191 V CA 2.125 64.503 62.300 0.131 0.000 1.024 191 V CB -0.527 31.155 31.823 -0.235 0.000 0.648 191 V HN 0.364 nan 8.190 nan 0.000 0.447 192 D N 0.436 120.824 120.400 -0.020 0.000 2.117 192 D HA -0.123 4.517 4.640 0.000 0.000 0.197 192 D C 2.256 178.526 176.300 -0.049 0.000 0.987 192 D CA 1.663 55.633 54.000 -0.050 0.000 0.829 192 D CB -0.283 40.477 40.800 -0.067 0.000 0.961 192 D HN 0.438 nan 8.370 nan 0.000 0.460 193 A N 0.269 123.059 122.820 -0.050 0.000 1.940 193 A HA -0.010 4.310 4.320 0.000 0.000 0.219 193 A C 2.054 179.549 177.584 -0.148 0.000 1.176 193 A CA 2.140 54.128 52.037 -0.082 0.000 0.631 193 A CB -0.354 18.604 19.000 -0.070 0.000 0.814 193 A HN 0.342 nan 8.150 nan 0.000 0.446 194 G N -3.190 105.471 108.800 -0.233 0.000 4.213 194 G HA2 0.436 4.396 3.960 0.000 0.000 0.274 194 G HA3 0.436 4.396 3.960 0.000 0.000 0.274 194 G C -0.489 174.013 174.900 -0.664 0.000 1.033 194 G CA -0.221 44.578 45.100 -0.501 0.000 0.822 194 G HN 0.256 nan 8.290 nan 0.000 0.432 195 Y N 1.199 121.445 120.300 -0.089 0.000 2.328 195 Y HA 0.421 4.971 4.550 0.000 0.000 0.336 195 Y C 0.221 176.118 175.900 -0.005 0.000 0.960 195 Y CA -1.004 57.099 58.100 0.005 0.000 1.134 195 Y CB 1.641 40.136 38.460 0.059 0.000 1.166 195 Y HN -0.006 nan 8.280 nan 0.000 0.464 196 E N 3.697 124.002 120.200 0.175 0.000 2.028 196 E HA 0.093 4.443 4.350 0.000 0.000 0.275 196 E C 0.798 177.476 176.600 0.130 0.000 1.171 196 E CA -0.021 56.437 56.400 0.097 0.000 1.186 196 E CB 0.564 30.307 29.700 0.071 0.000 1.256 196 E HN 0.645 nan 8.360 nan 0.000 0.474 197 V N 1.586 121.560 119.914 0.099 0.000 2.226 197 V HA -0.385 3.735 4.120 0.000 0.000 0.254 197 V C 2.089 178.255 176.094 0.120 0.000 1.065 197 V CA 2.531 64.896 62.300 0.108 0.000 1.039 197 V CB -0.469 31.298 31.823 -0.094 0.000 0.653 197 V HN 0.531 nan 8.190 nan 0.000 0.450 198 D N -0.414 120.022 120.400 0.061 0.000 2.133 198 D HA -0.195 4.445 4.640 0.000 0.000 0.195 198 D C 2.163 178.500 176.300 0.062 0.000 0.997 198 D CA 1.699 55.733 54.000 0.057 0.000 0.840 198 D CB -0.150 40.668 40.800 0.029 0.000 0.947 198 D HN 0.480 nan 8.370 nan 0.000 0.452 199 K N -0.454 119.980 120.400 0.057 0.000 2.228 199 K HA 0.041 4.361 4.320 0.000 0.000 0.202 199 K C 2.194 178.822 176.600 0.046 0.000 1.051 199 K CA 1.035 57.349 56.287 0.044 0.000 0.960 199 K CB -0.032 32.487 32.500 0.031 0.000 0.743 199 K HN 0.429 nan 8.250 nan 0.000 0.458 200 I N -2.446 118.172 120.570 0.080 0.000 2.480 200 I HA 0.054 4.224 4.170 0.000 0.000 0.251 200 I C 2.277 178.440 176.117 0.076 0.000 1.124 200 I CA 0.774 62.113 61.300 0.064 0.000 1.444 200 I CB -0.413 37.662 38.000 0.125 0.000 1.098 200 I HN -0.129 nan 8.210 nan 0.000 0.428 201 A N 1.035 123.925 122.820 0.117 0.000 2.024 201 A HA -0.231 4.089 4.320 0.000 0.000 0.220 201 A C 2.310 179.941 177.584 0.078 0.000 1.164 201 A CA 1.836 53.941 52.037 0.113 0.000 0.643 201 A CB -0.741 18.341 19.000 0.137 0.000 0.806 201 A HN 0.660 nan 8.150 nan 0.000 0.451 202 Q N -0.873 118.963 119.800 0.060 0.000 2.311 202 Q HA -0.014 4.326 4.340 0.000 0.000 0.203 202 Q C 1.077 177.100 176.000 0.039 0.000 0.954 202 Q CA 0.978 56.809 55.803 0.048 0.000 0.885 202 Q CB 0.052 28.812 28.738 0.037 0.000 0.963 202 Q HN 0.688 nan 8.270 nan 0.000 0.471 203 N N -0.631 118.084 118.700 0.025 0.000 2.250 203 N HA 0.119 4.859 4.740 0.000 0.000 0.190 203 N C -0.260 175.257 175.510 0.011 0.000 1.116 203 N CA 0.144 53.199 53.050 0.009 0.000 0.881 203 N CB 0.971 39.442 38.487 -0.028 0.000 1.006 203 N HN 0.141 nan 8.380 nan 0.000 0.491 204 L N 1.680 122.913 121.223 0.018 0.000 2.305 204 L HA 0.173 4.513 4.340 0.000 0.000 0.281 204 L C 1.105 177.999 176.870 0.040 0.000 1.085 204 L CA -0.388 54.453 54.840 0.002 0.000 0.813 204 L CB 1.156 43.213 42.059 -0.003 0.000 1.157 204 L HN -0.134 nan 8.230 nan 0.000 0.436 205 D N 2.867 123.290 120.400 0.038 0.000 2.219 205 D HA -0.045 4.595 4.640 0.000 0.000 0.205 205 D C -0.139 176.344 176.300 0.305 0.000 0.970 205 D CA 1.499 55.599 54.000 0.167 0.000 0.851 205 D CB 0.218 41.159 40.800 0.235 0.000 0.943 205 D HN 0.351 nan 8.370 nan 0.000 0.488 206 F N -2.491 117.480 119.950 0.033 0.000 2.744 206 F HA 0.453 4.980 4.527 -0.000 0.000 0.311 206 F C -1.552 174.249 175.800 0.002 0.000 1.144 206 F CA -1.425 56.575 58.000 0.000 0.000 0.938 206 F CB 1.014 39.984 39.000 -0.050 0.000 1.292 206 F HN -0.410 nan 8.300 nan 0.000 0.444 207 V N 2.402 122.403 119.914 0.145 0.000 2.409 207 V HA 0.390 4.511 4.120 0.000 0.000 0.291 207 V C -0.861 175.244 176.094 0.019 0.000 1.020 207 V CA -0.835 61.453 62.300 -0.019 0.000 0.848 207 V CB 1.607 33.367 31.823 -0.105 0.000 0.990 207 V HN 0.726 nan 8.190 nan 0.000 0.430 208 N N 4.320 123.027 118.700 0.012 0.000 2.521 208 N HA 0.274 5.014 4.740 0.000 0.000 0.236 208 N C -0.568 174.870 175.510 -0.121 0.000 1.067 208 N CA -0.390 52.706 53.050 0.078 0.000 0.939 208 N CB 1.641 40.288 38.487 0.267 0.000 1.201 208 N HN 0.536 nan 8.380 nan 0.000 0.511 209 L N 2.636 123.726 121.223 -0.223 0.000 2.360 209 L HA 0.246 4.586 4.340 0.000 0.000 0.276 209 L C 0.418 177.071 176.870 -0.361 0.000 1.121 209 L CA 0.252 54.846 54.840 -0.409 0.000 0.845 209 L CB 0.410 42.222 42.059 -0.410 0.000 1.143 209 L HN 0.407 nan 8.230 nan 0.000 0.452 210 M N 6.476 125.776 119.600 -0.500 0.000 3.176 210 M HA 0.296 4.776 4.480 0.000 0.000 0.284 210 M C 0.392 176.002 176.300 -1.149 0.000 1.392 210 M CA -0.195 54.556 55.300 -0.914 0.000 1.520 210 M CB 0.228 32.446 32.600 -0.638 0.000 1.100 210 M HN 0.751 nan 8.290 nan 0.000 0.555 211 A N 3.540 125.828 122.820 -0.886 0.000 3.037 211 A HA 0.475 4.795 4.320 0.000 0.000 0.272 211 A C -0.819 176.404 177.584 -0.601 0.000 1.723 211 A CA -0.146 51.563 52.037 -0.548 0.000 1.413 211 A CB -0.859 18.109 19.000 -0.053 0.000 1.112 211 A HN 0.741 nan 8.150 nan 0.000 0.606 212 Y N -3.683 116.179 120.300 -0.731 0.000 2.818 212 Y HA 0.500 5.051 4.550 0.000 0.000 0.341 212 Y C -0.157 175.427 175.900 -0.527 0.000 1.283 212 Y CA -1.663 56.138 58.100 -0.499 0.000 1.075 212 Y CB 0.219 38.588 38.460 -0.152 0.000 1.370 212 Y HN 0.255 nan 8.280 nan 0.000 0.448 213 D N -0.590 119.899 120.400 0.149 0.000 3.041 213 D HA -0.197 4.443 4.640 0.000 0.000 0.220 213 D C 0.493 176.925 176.300 0.220 0.000 1.157 213 D CA 1.215 55.370 54.000 0.259 0.000 0.876 213 D CB -1.336 39.578 40.800 0.190 0.000 1.107 213 D HN 0.533 nan 8.370 nan 0.000 0.422 214 F N 0.128 120.185 119.950 0.179 0.000 2.269 214 F HA -0.069 4.458 4.527 -0.000 0.000 0.301 214 F C 1.531 177.163 175.800 -0.281 0.000 1.082 214 F CA 1.135 59.103 58.000 -0.053 0.000 1.360 214 F CB 0.103 39.018 39.000 -0.141 0.000 1.041 214 F HN 0.140 nan 8.300 nan 0.000 0.512 215 H N -1.716 117.595 119.070 0.402 0.000 2.894 215 H HA 0.643 5.199 4.556 -0.000 0.000 0.367 215 H C 0.196 175.387 175.328 -0.228 0.000 1.144 215 H CA -0.519 55.600 56.048 0.118 0.000 1.180 215 H CB 1.495 31.355 29.762 0.163 0.000 1.758 215 H HN 0.042 nan 8.280 nan 0.000 0.541 216 G N -0.489 107.754 108.800 -0.929 0.000 2.663 216 G HA2 0.254 4.214 3.960 0.000 0.000 0.299 216 G HA3 0.254 4.214 3.960 0.000 0.000 0.299 216 G C 0.349 174.433 174.900 -1.359 0.000 1.372 216 G CA -0.104 44.134 45.100 -1.437 0.000 0.781 216 G HN 0.458 nan 8.290 nan 0.000 0.491 217 S N -1.291 113.753 115.700 -1.093 0.000 2.595 217 S HA -0.060 4.410 4.470 0.000 0.000 0.235 217 S C 1.603 176.089 174.600 -0.190 0.000 0.974 217 S CA 1.507 59.262 58.200 -0.741 0.000 0.942 217 S CB -0.680 62.231 63.200 -0.481 0.000 0.766 217 S HN 0.792 nan 8.310 nan 0.000 0.536 218 W N 1.305 122.599 121.300 -0.010 0.000 2.481 218 W HA 0.410 5.070 4.660 0.000 0.000 0.293 218 W C 0.606 177.186 176.519 0.102 0.000 1.201 218 W CA -0.308 57.065 57.345 0.046 0.000 1.328 218 W CB -0.684 28.806 29.460 0.051 0.000 1.112 218 W HN 0.085 nan 8.180 nan 0.000 0.546 219 E N 1.998 122.046 120.200 -0.252 0.000 2.442 219 E HA -0.072 4.279 4.350 0.000 0.000 0.260 219 E C 1.322 177.946 176.600 0.040 0.000 1.148 219 E CA 0.091 56.476 56.400 -0.025 0.000 0.976 219 E CB 0.416 30.067 29.700 -0.081 0.000 0.967 219 E HN 0.031 nan 8.360 nan 0.000 0.454 220 K N 0.375 120.785 120.400 0.017 0.000 2.374 220 K HA 0.146 4.466 4.320 0.000 0.000 0.196 220 K C -0.066 176.472 176.600 -0.105 0.000 1.023 220 K CA 0.081 56.365 56.287 -0.005 0.000 1.103 220 K CB 0.272 32.771 32.500 -0.001 0.000 0.848 220 K HN 0.167 nan 8.250 nan 0.000 0.528 221 V N 2.414 122.206 119.914 -0.204 0.000 2.709 221 V HA 0.205 4.325 4.120 0.000 0.000 0.308 221 V C -0.586 175.008 176.094 -0.833 0.000 1.062 221 V CA -0.836 61.211 62.300 -0.422 0.000 0.901 221 V CB 2.093 33.717 31.823 -0.332 0.000 1.003 221 V HN 0.431 nan 8.190 nan 0.000 0.425 222 T N 2.054 115.822 114.554 -1.310 0.000 2.829 222 T HA 0.536 4.886 4.350 0.000 0.000 0.293 222 T C 0.232 174.035 174.700 -1.495 0.000 0.970 222 T CA 0.324 61.051 62.100 -2.288 0.000 1.168 222 T CB 0.583 67.710 68.868 -2.902 0.000 0.911 222 T HN 1.100 nan 8.240 nan 0.000 0.535 223 G N 1.566 109.716 108.800 -1.084 0.000 2.680 223 G HA2 0.468 4.428 3.960 0.000 0.000 0.290 223 G HA3 0.468 4.428 3.960 0.000 0.000 0.290 223 G C -1.440 173.610 174.900 0.250 0.000 1.355 223 G CA -0.809 44.059 45.100 -0.387 0.000 0.903 223 G HN 0.867 nan 8.290 nan 0.000 0.474 224 H N 0.296 119.575 119.070 0.349 0.000 2.487 224 H HA 0.200 4.756 4.556 0.000 0.000 0.333 224 H C 1.196 176.801 175.328 0.461 0.000 1.114 224 H CA -0.256 56.061 56.048 0.449 0.000 1.310 224 H CB 2.033 31.997 29.762 0.336 0.000 1.462 224 H HN 0.573 nan 8.280 nan 0.000 0.516 225 N N 1.927 120.864 118.700 0.395 0.000 2.120 225 N HA -0.171 4.570 4.740 0.000 0.000 0.188 225 N C 0.105 175.932 175.510 0.527 0.000 1.024 225 N CA 1.362 54.638 53.050 0.376 0.000 0.852 225 N CB 0.240 38.821 38.487 0.157 0.000 1.003 225 N HN 0.300 nan 8.380 nan 0.000 0.424 226 S N 0.195 116.326 115.700 0.719 0.000 2.359 226 S HA 0.354 4.825 4.470 0.000 0.000 0.148 226 S C -2.929 171.822 174.600 0.252 0.000 1.610 226 S CA -1.277 57.249 58.200 0.544 0.000 1.274 226 S CB 0.442 63.860 63.200 0.364 0.000 1.380 226 S HN 0.161 nan 8.310 nan 0.000 0.380 227 P HA 0.161 nan 4.420 nan 0.000 0.280 227 P C 0.823 177.994 177.300 -0.216 0.000 1.244 227 P CA -0.548 62.468 63.100 -0.141 0.000 0.784 227 P CB 1.328 33.005 31.700 -0.039 0.000 0.913 228 L N 4.077 125.095 121.223 -0.342 0.000 2.109 228 L HA 0.067 4.407 4.340 0.000 0.000 0.207 228 L C 0.192 176.644 176.870 -0.697 0.000 1.086 228 L CA 1.769 56.236 54.840 -0.621 0.000 0.760 228 L CB -0.785 40.767 42.059 -0.845 0.000 0.910 228 L HN 0.286 nan 8.230 nan 0.000 0.437 229 Y N -0.914 119.305 120.300 -0.135 0.000 2.602 229 Y HA 0.432 4.982 4.550 0.000 0.000 0.342 229 Y C 0.141 175.991 175.900 -0.082 0.000 1.029 229 Y CA -1.796 56.246 58.100 -0.098 0.000 1.080 229 Y CB 0.755 39.185 38.460 -0.048 0.000 1.284 229 Y HN -0.056 nan 8.280 nan 0.000 0.485 230 K N 1.228 121.700 120.400 0.121 0.000 2.107 230 K HA 0.567 4.887 4.320 0.000 0.000 0.251 230 K C -0.593 176.046 176.600 0.066 0.000 1.012 230 K CA -0.828 55.493 56.287 0.057 0.000 0.920 230 K CB 0.923 33.443 32.500 0.033 0.000 1.033 230 K HN 0.591 nan 8.250 nan 0.000 0.478 231 R N 1.302 121.831 120.500 0.048 0.000 2.500 231 R HA 0.052 4.392 4.340 0.000 0.000 0.277 231 R C 1.046 177.360 176.300 0.024 0.000 1.026 231 R CA -0.557 55.568 56.100 0.041 0.000 1.058 231 R CB 0.604 30.924 30.300 0.034 0.000 1.078 231 R HN 0.740 nan 8.270 nan 0.000 0.509 232 Q N 1.247 121.058 119.800 0.018 0.000 2.173 232 Q HA -0.231 4.109 4.340 0.000 0.000 0.208 232 Q C 0.664 176.667 176.000 0.005 0.000 0.989 232 Q CA 1.879 57.687 55.803 0.007 0.000 0.872 232 Q CB -0.063 28.677 28.738 0.005 0.000 0.909 232 Q HN 0.550 nan 8.270 nan 0.000 0.420 233 E N 0.645 120.848 120.200 0.004 0.000 2.520 233 E HA -0.045 4.305 4.350 0.000 0.000 0.201 233 E C -0.402 176.197 176.600 -0.002 0.000 1.122 233 E CA 0.394 56.793 56.400 -0.003 0.000 0.896 233 E CB 0.022 29.716 29.700 -0.011 0.000 0.891 233 E HN 0.310 nan 8.360 nan 0.000 0.533 234 Q N 0.243 120.047 119.800 0.006 0.000 2.333 234 Q HA 0.428 4.768 4.340 0.000 0.000 0.268 234 Q C -0.911 175.096 176.000 0.013 0.000 1.007 234 Q CA -0.665 55.145 55.803 0.012 0.000 0.810 234 Q CB 2.073 30.826 28.738 0.025 0.000 1.264 234 Q HN 0.096 nan 8.270 nan 0.000 0.452 235 S N 0.806 116.514 115.700 0.013 0.000 2.542 235 S HA 0.938 5.408 4.470 0.000 0.000 0.293 235 S C 0.329 174.938 174.600 0.015 0.000 1.089 235 S CA -0.034 58.173 58.200 0.011 0.000 0.961 235 S CB 1.927 65.130 63.200 0.006 0.000 1.062 235 S HN 1.011 nan 8.310 nan 0.000 0.483 236 G N 1.689 110.497 108.800 0.013 0.000 2.512 236 G HA2 0.110 4.070 3.960 0.000 0.000 0.240 236 G HA3 0.110 4.070 3.960 0.000 0.000 0.240 236 G C 0.888 175.801 174.900 0.021 0.000 1.246 236 G CA 0.132 45.241 45.100 0.015 0.000 0.919 236 G HN 1.895 nan 8.290 nan 0.000 0.577 237 A N -0.444 122.392 122.820 0.026 0.000 2.070 237 A HA 0.368 4.688 4.320 0.000 0.000 0.220 237 A C 2.869 180.486 177.584 0.055 0.000 1.159 237 A CA 3.049 55.107 52.037 0.036 0.000 0.656 237 A CB -0.855 18.168 19.000 0.038 0.000 0.800 237 A HN 2.353 nan 8.150 nan 0.000 0.453 238 A N -0.318 122.538 122.820 0.060 0.000 2.067 238 A HA 0.242 4.562 4.320 0.000 0.000 0.219 238 A C 2.333 179.960 177.584 0.072 0.000 1.158 238 A CA 1.693 53.783 52.037 0.088 0.000 0.661 238 A CB -0.654 18.389 19.000 0.071 0.000 0.801 238 A HN 0.861 nan 8.150 nan 0.000 0.452 239 A N 0.549 123.392 122.820 0.038 0.000 1.832 239 A HA -0.046 4.274 4.320 0.000 0.000 0.214 239 A C 2.454 180.031 177.584 -0.012 0.000 1.204 239 A CA 2.072 54.120 52.037 0.018 0.000 0.606 239 A CB -1.256 17.751 19.000 0.013 0.000 0.849 239 A HN 1.054 nan 8.150 nan 0.000 0.445 240 S N 0.629 116.323 115.700 -0.010 0.000 2.444 240 S HA -0.156 4.314 4.470 0.000 0.000 0.244 240 S C 1.016 175.541 174.600 -0.124 0.000 1.025 240 S CA 1.301 59.481 58.200 -0.034 0.000 0.995 240 S CB -1.119 62.087 63.200 0.009 0.000 0.781 240 S HN 0.409 nan 8.310 nan 0.000 0.496 241 L N 2.915 124.068 121.223 -0.117 0.000 3.461 241 L HA 0.178 4.518 4.340 0.000 0.000 0.246 241 L C 0.215 176.604 176.870 -0.801 0.000 1.454 241 L CA -0.193 54.480 54.840 -0.277 0.000 1.091 241 L CB -1.875 40.118 42.059 -0.110 0.000 1.512 241 L HN 0.583 nan 8.230 nan 0.000 0.444 242 N N -3.634 114.390 118.700 -1.126 0.000 2.708 242 N HA 0.286 5.026 4.740 0.000 0.000 0.257 242 N C 0.365 175.310 175.510 -0.942 0.000 1.373 242 N CA -0.968 51.402 53.050 -1.134 0.000 0.843 242 N CB 1.170 39.407 38.487 -0.416 0.000 1.503 242 N HN -0.248 nan 8.380 nan 0.000 0.504 243 V N 0.012 119.626 119.914 -0.500 0.000 2.231 243 V HA -0.310 3.810 4.120 0.000 0.000 0.250 243 V C 1.823 177.837 176.094 -0.134 0.000 1.058 243 V CA 2.554 64.785 62.300 -0.114 0.000 1.022 243 V CB -0.912 30.776 31.823 -0.224 0.000 0.640 243 V HN 0.941 nan 8.190 nan 0.000 0.445 244 D N 0.008 120.260 120.400 -0.246 0.000 2.126 244 D HA -0.219 4.421 4.640 0.000 0.000 0.190 244 D C 2.105 178.454 176.300 0.082 0.000 1.001 244 D CA 1.960 55.943 54.000 -0.030 0.000 0.841 244 D CB -0.317 40.549 40.800 0.110 0.000 0.949 244 D HN 0.401 nan 8.370 nan 0.000 0.446 245 A N 0.509 123.339 122.820 0.016 0.000 1.892 245 A HA -0.083 4.237 4.320 0.000 0.000 0.218 245 A C 2.438 180.080 177.584 0.095 0.000 1.188 245 A CA 2.955 55.015 52.037 0.038 0.000 0.631 245 A CB -1.305 17.682 19.000 -0.021 0.000 0.822 245 A HN 0.363 nan 8.150 nan 0.000 0.447 246 A N -0.738 122.161 122.820 0.131 0.000 1.883 246 A HA -0.019 4.301 4.320 0.000 0.000 0.217 246 A C 2.271 180.055 177.584 0.334 0.000 1.186 246 A CA 1.960 54.159 52.037 0.269 0.000 0.624 246 A CB -1.025 18.184 19.000 0.348 0.000 0.822 246 A HN 0.440 nan 8.150 nan 0.000 0.444 247 V N -0.091 119.968 119.914 0.241 0.000 2.261 247 V HA -0.269 3.851 4.120 0.000 0.000 0.246 247 V C 2.726 178.973 176.094 0.255 0.000 1.047 247 V CA 2.040 64.498 62.300 0.264 0.000 1.015 247 V CB -0.847 31.150 31.823 0.290 0.000 0.642 247 V HN 0.531 nan 8.190 nan 0.000 0.446 248 Q N -0.181 119.740 119.800 0.202 0.000 2.152 248 Q HA -0.288 4.052 4.340 0.000 0.000 0.206 248 Q C 2.245 178.302 176.000 0.096 0.000 0.985 248 Q CA 2.062 57.949 55.803 0.140 0.000 0.863 248 Q CB -0.450 28.356 28.738 0.113 0.000 0.904 248 Q HN 0.790 nan 8.270 nan 0.000 0.422 249 Q N -0.805 119.045 119.800 0.083 0.000 2.084 249 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 249 Q C 1.661 177.577 176.000 -0.139 0.000 0.978 249 Q CA 1.372 57.145 55.803 -0.049 0.000 0.844 249 Q CB -0.115 28.557 28.738 -0.109 0.000 0.898 249 Q HN 0.393 nan 8.270 nan 0.000 0.426 250 W N 0.622 121.929 121.300 0.011 0.000 2.388 250 W HA -0.053 4.607 4.660 0.000 0.000 0.294 250 W C 2.006 178.535 176.519 0.016 0.000 1.212 250 W CA 0.577 57.923 57.345 0.002 0.000 1.271 250 W CB -0.252 29.202 29.460 -0.009 0.000 1.126 250 W HN 0.159 nan 8.180 nan 0.000 0.535 251 L N -0.221 121.127 121.223 0.208 0.000 1.961 251 L HA -0.258 4.082 4.340 0.000 0.000 0.210 251 L C 2.321 179.231 176.870 0.067 0.000 1.072 251 L CA 1.484 56.403 54.840 0.131 0.000 0.749 251 L CB -1.260 40.865 42.059 0.111 0.000 0.889 251 L HN -0.039 nan 8.230 nan 0.000 0.432 252 Q N -0.015 119.808 119.800 0.038 0.000 2.576 252 Q HA -0.173 4.167 4.340 0.000 0.000 0.218 252 Q C 1.109 177.094 176.000 -0.024 0.000 0.983 252 Q CA 0.984 56.790 55.803 0.005 0.000 0.920 252 Q CB 0.048 28.784 28.738 -0.003 0.000 0.973 252 Q HN 0.404 nan 8.270 nan 0.000 0.528 253 K N -1.397 118.978 120.400 -0.043 0.000 2.414 253 K HA 0.194 4.514 4.320 0.000 0.000 0.204 253 K C 0.469 177.054 176.600 -0.024 0.000 1.026 253 K CA 0.456 56.697 56.287 -0.077 0.000 1.108 253 K CB 1.411 33.790 32.500 -0.201 0.000 0.855 253 K HN 0.227 nan 8.250 nan 0.000 0.517 254 G N 1.273 110.086 108.800 0.021 0.000 2.175 254 G HA2 -0.185 3.775 3.960 0.000 0.000 0.182 254 G HA3 -0.185 3.775 3.960 0.000 0.000 0.182 254 G C 0.039 174.991 174.900 0.087 0.000 1.003 254 G CA -0.441 44.687 45.100 0.047 0.000 0.666 254 G HN 0.194 nan 8.290 nan 0.000 0.506 255 T N 3.128 117.758 114.554 0.127 0.000 2.728 255 T HA 0.519 4.869 4.350 0.000 0.000 0.296 255 T C -2.331 172.441 174.700 0.120 0.000 0.940 255 T CA -0.920 61.279 62.100 0.164 0.000 1.013 255 T CB 1.808 70.840 68.868 0.274 0.000 0.912 255 T HN 0.077 nan 8.240 nan 0.000 0.484 256 P HA 0.142 nan 4.420 nan 0.000 0.263 256 P C 0.703 178.048 177.300 0.074 0.000 1.195 256 P CA -0.140 63.004 63.100 0.073 0.000 0.762 256 P CB 0.402 32.142 31.700 0.067 0.000 0.799 257 A N 3.784 126.640 122.820 0.060 0.000 1.958 257 A HA -0.237 4.083 4.320 0.000 0.000 0.221 257 A C 2.041 179.651 177.584 0.042 0.000 1.178 257 A CA 2.388 54.456 52.037 0.053 0.000 0.642 257 A CB -1.534 17.484 19.000 0.031 0.000 0.816 257 A HN 0.595 nan 8.150 nan 0.000 0.453 258 S N -1.053 114.668 115.700 0.036 0.000 2.515 258 S HA 0.000 4.470 4.470 0.000 0.000 0.231 258 S C 1.493 176.115 174.600 0.037 0.000 0.987 258 S CA 1.203 59.418 58.200 0.025 0.000 0.936 258 S CB -0.079 63.135 63.200 0.022 0.000 0.766 258 S HN 0.636 nan 8.310 nan 0.000 0.528 259 K N -0.156 120.284 120.400 0.067 0.000 2.354 259 K HA 0.306 4.626 4.320 0.000 0.000 0.194 259 K C -0.279 176.386 176.600 0.108 0.000 1.038 259 K CA -0.195 56.156 56.287 0.106 0.000 1.052 259 K CB 0.140 32.712 32.500 0.119 0.000 0.861 259 K HN 0.268 nan 8.250 nan 0.000 0.535 260 L N 2.863 124.129 121.223 0.072 0.000 2.283 260 L HA 0.213 4.553 4.340 0.000 0.000 0.287 260 L C -0.758 176.127 176.870 0.025 0.000 1.073 260 L CA -0.135 54.732 54.840 0.046 0.000 0.822 260 L CB 0.403 42.501 42.059 0.066 0.000 1.186 260 L HN -0.064 nan 8.230 nan 0.000 0.436 261 I N 6.195 126.779 120.570 0.023 0.000 2.315 261 I HA 0.158 4.328 4.170 0.000 0.000 0.291 261 I C -0.134 175.981 176.117 -0.003 0.000 1.006 261 I CA -0.872 60.432 61.300 0.007 0.000 1.265 261 I CB 1.113 39.132 38.000 0.032 0.000 1.387 261 I HN 0.438 nan 8.210 nan 0.000 0.475 262 L N 7.019 128.241 121.223 -0.001 0.000 2.407 262 L HA 0.466 4.806 4.340 0.000 0.000 0.282 262 L C 0.714 177.582 176.870 -0.002 0.000 1.110 262 L CA 0.185 55.023 54.840 -0.003 0.000 0.863 262 L CB 0.260 42.337 42.059 0.030 0.000 1.207 262 L HN 0.691 nan 8.230 nan 0.000 0.454 263 G N 5.901 114.703 108.800 0.004 0.000 2.432 263 G HA2 0.488 4.448 3.960 0.000 0.000 0.257 263 G HA3 0.488 4.448 3.960 0.000 0.000 0.257 263 G C -0.534 174.471 174.900 0.176 0.000 1.238 263 G CA -0.566 44.607 45.100 0.122 0.000 0.838 263 G HN 0.635 nan 8.290 nan 0.000 0.547 264 M N 3.035 122.780 119.600 0.243 0.000 2.518 264 M HA 0.394 4.874 4.480 0.000 0.000 0.300 264 M C -2.603 173.888 176.300 0.319 0.000 1.175 264 M CA -1.786 53.640 55.300 0.209 0.000 0.890 264 M CB 3.632 36.072 32.600 -0.267 0.000 1.710 264 M HN 0.295 nan 8.290 nan 0.000 0.453 265 P HA 0.290 nan 4.420 nan 0.000 0.301 265 P C -0.318 177.038 177.300 0.093 0.000 1.337 265 P CA -0.466 62.602 63.100 -0.052 0.000 0.889 265 P CB 1.284 32.560 31.700 -0.707 0.000 1.050 266 T N -0.454 114.203 114.554 0.172 0.000 3.206 266 T HA 0.230 4.580 4.350 0.000 0.000 0.253 266 T C 0.386 175.194 174.700 0.181 0.000 1.042 266 T CA -0.070 62.111 62.100 0.136 0.000 0.931 266 T CB -1.094 67.878 68.868 0.173 0.000 1.029 266 T HN 0.474 nan 8.240 nan 0.000 0.564 267 Y N -1.300 119.061 120.300 0.101 0.000 2.605 267 Y HA 0.870 5.420 4.550 -0.000 0.000 0.343 267 Y C -0.058 175.900 175.900 0.095 0.000 1.036 267 Y CA -1.998 56.142 58.100 0.067 0.000 1.065 267 Y CB 1.097 39.593 38.460 0.060 0.000 1.288 267 Y HN 0.096 nan 8.280 nan 0.000 0.481 268 G N 1.072 109.957 108.800 0.143 0.000 2.630 268 G HA2 0.672 4.633 3.960 0.000 0.000 0.296 268 G HA3 0.672 4.633 3.960 0.000 0.000 0.296 268 G C -1.643 173.355 174.900 0.164 0.000 1.285 268 G CA -1.649 43.501 45.100 0.083 0.000 0.958 268 G HN 0.656 nan 8.290 nan 0.000 0.479 269 R N 0.403 120.984 120.500 0.135 0.000 2.387 269 R HA 0.519 4.859 4.340 0.000 0.000 0.314 269 R C -0.024 176.353 176.300 0.129 0.000 0.958 269 R CA -0.489 55.676 56.100 0.109 0.000 0.846 269 R CB 1.818 32.160 30.300 0.071 0.000 1.147 269 R HN 0.664 nan 8.270 nan 0.000 0.447 270 S N 2.078 117.794 115.700 0.028 0.000 2.687 270 S HA 0.706 5.176 4.470 0.000 0.000 0.283 270 S C -0.469 174.088 174.600 -0.071 0.000 1.170 270 S CA -0.577 57.723 58.200 0.166 0.000 1.008 270 S CB 0.944 64.236 63.200 0.154 0.000 1.026 270 S HN 0.368 nan 8.310 nan 0.000 0.541 271 F N -0.893 119.191 119.950 0.224 0.000 2.613 271 F HA 0.488 5.015 4.527 -0.000 0.000 0.310 271 F C 0.208 176.091 175.800 0.139 0.000 1.085 271 F CA -0.735 57.328 58.000 0.104 0.000 0.945 271 F CB 2.153 41.128 39.000 -0.042 0.000 1.298 271 F HN 0.508 nan 8.300 nan 0.000 0.455 272 T N 3.420 118.131 114.554 0.261 0.000 2.767 272 T HA 0.544 4.894 4.350 0.000 0.000 0.284 272 T C -0.190 174.594 174.700 0.141 0.000 0.973 272 T CA -0.492 61.721 62.100 0.188 0.000 0.996 272 T CB 0.374 69.314 68.868 0.120 0.000 0.927 272 T HN 0.293 nan 8.240 nan 0.000 0.456 273 L N 2.845 124.142 121.223 0.124 0.000 2.380 273 L HA 0.309 4.649 4.340 0.000 0.000 0.273 273 L C 1.788 178.669 176.870 0.019 0.000 1.138 273 L CA -0.621 54.242 54.840 0.038 0.000 0.832 273 L CB 0.557 42.645 42.059 0.047 0.000 1.124 273 L HN 0.787 nan 8.230 nan 0.000 0.454 274 A N 2.421 125.230 122.820 -0.019 0.000 1.940 274 A HA -0.097 4.223 4.320 0.000 0.000 0.219 274 A C 1.119 178.698 177.584 -0.008 0.000 1.176 274 A CA 1.592 53.620 52.037 -0.014 0.000 0.631 274 A CB -0.055 18.924 19.000 -0.034 0.000 0.814 274 A HN 0.606 nan 8.150 nan 0.000 0.446 275 S N -2.021 113.668 115.700 -0.017 0.000 2.603 275 S HA 0.370 4.840 4.470 0.000 0.000 0.274 275 S C 0.598 175.193 174.600 -0.008 0.000 1.168 275 S CA 0.140 58.334 58.200 -0.009 0.000 0.963 275 S CB 1.425 64.615 63.200 -0.018 0.000 1.078 275 S HN 0.702 nan 8.310 nan 0.000 0.477 276 S N 2.994 118.704 115.700 0.017 0.000 2.603 276 S HA -0.004 4.466 4.470 0.000 0.000 0.229 276 S C 1.374 175.979 174.600 0.008 0.000 0.972 276 S CA 0.845 59.065 58.200 0.033 0.000 0.935 276 S CB -0.215 63.027 63.200 0.070 0.000 0.769 276 S HN 0.518 nan 8.310 nan 0.000 0.536 277 S N 1.454 117.150 115.700 -0.007 0.000 2.414 277 S HA 0.045 4.515 4.470 0.000 0.000 0.227 277 S C 0.501 175.076 174.600 -0.042 0.000 1.022 277 S CA 0.676 58.869 58.200 -0.011 0.000 0.958 277 S CB -0.265 62.930 63.200 -0.009 0.000 0.797 277 S HN 0.681 nan 8.310 nan 0.000 0.493 278 D N 1.583 121.943 120.400 -0.065 0.000 2.460 278 D HA 0.299 4.939 4.640 0.000 0.000 0.232 278 D C 0.173 176.383 176.300 -0.151 0.000 1.079 278 D CA -0.239 53.702 54.000 -0.099 0.000 0.864 278 D CB 0.945 41.689 40.800 -0.094 0.000 1.048 278 D HN 0.145 nan 8.370 nan 0.000 0.523 279 T N 0.796 115.221 114.554 -0.215 0.000 3.296 279 T HA 0.198 4.548 4.350 0.000 0.000 0.285 279 T C 0.797 175.406 174.700 -0.151 0.000 1.014 279 T CA -0.762 61.149 62.100 -0.316 0.000 0.920 279 T CB -0.079 68.201 68.868 -0.981 0.000 1.143 279 T HN 0.379 nan 8.240 nan 0.000 0.522 280 R N -0.145 120.297 120.500 -0.097 0.000 2.517 280 R HA 0.612 4.952 4.340 0.000 0.000 0.250 280 R C -0.047 176.187 176.300 -0.111 0.000 1.213 280 R CA -0.796 55.314 56.100 0.017 0.000 1.146 280 R CB 0.295 30.593 30.300 -0.004 0.000 1.279 280 R HN 0.069 nan 8.270 nan 0.000 0.597 281 V N 1.003 120.877 119.914 -0.067 0.000 2.153 281 V HA 0.396 4.516 4.120 0.000 0.000 0.250 281 V C 0.317 176.240 176.094 -0.285 0.000 1.334 281 V CA 1.039 63.228 62.300 -0.185 0.000 1.249 281 V CB -0.511 31.339 31.823 0.044 0.000 1.371 281 V HN 1.066 nan 8.190 nan 0.000 0.498 282 G N 3.960 112.487 108.800 -0.456 0.000 3.732 282 G HA2 0.182 4.142 3.960 0.000 0.000 0.220 282 G HA3 0.182 4.142 3.960 0.000 0.000 0.220 282 G C 0.348 175.023 174.900 -0.374 0.000 0.903 282 G CA 0.091 44.962 45.100 -0.382 0.000 0.896 282 G HN 1.338 nan 8.290 nan 0.000 0.685 283 A N 0.543 123.094 122.820 -0.447 0.000 2.406 283 A HA 0.684 5.004 4.320 0.000 0.000 0.243 283 A C -2.263 175.095 177.584 -0.377 0.000 1.082 283 A CA -0.734 51.086 52.037 -0.363 0.000 0.786 283 A CB 0.053 18.840 19.000 -0.355 0.000 1.029 283 A HN 0.080 nan 8.150 nan 0.000 0.495 284 P HA 0.367 nan 4.420 nan 0.000 0.276 284 P C -0.858 176.333 177.300 -0.183 0.000 1.235 284 P CA 0.435 63.420 63.100 -0.191 0.000 0.772 284 P CB 1.140 32.769 31.700 -0.119 0.000 0.871 285 A N 2.233 124.964 122.820 -0.148 0.000 2.330 285 A HA 0.450 4.770 4.320 0.000 0.000 0.313 285 A C 1.127 178.719 177.584 0.014 0.000 1.124 285 A CA -0.252 51.751 52.037 -0.055 0.000 0.774 285 A CB 0.434 19.437 19.000 0.005 0.000 1.198 285 A HN 0.553 nan 8.150 nan 0.000 0.465 286 T N -0.442 114.131 114.554 0.032 0.000 3.163 286 T HA 0.449 4.799 4.350 0.000 0.000 0.260 286 T C 0.977 175.710 174.700 0.055 0.000 1.156 286 T CA 0.999 63.121 62.100 0.036 0.000 1.072 286 T CB -0.326 68.562 68.868 0.033 0.000 0.937 286 T HN 2.263 nan 8.240 nan 0.000 0.528 287 G N 1.060 109.909 108.800 0.081 0.000 2.339 287 G HA2 0.327 4.287 3.960 0.000 0.000 0.275 287 G HA3 0.327 4.287 3.960 0.000 0.000 0.275 287 G C -0.559 174.376 174.900 0.059 0.000 1.323 287 G CA -0.436 44.706 45.100 0.072 0.000 0.927 287 G HN 0.866 nan 8.290 nan 0.000 0.486 288 S N -0.510 115.193 115.700 0.005 0.000 2.576 288 S HA 0.559 5.029 4.470 0.000 0.000 0.272 288 S C 0.998 175.614 174.600 0.027 0.000 1.352 288 S CA 0.688 58.856 58.200 -0.053 0.000 1.021 288 S CB 0.982 64.166 63.200 -0.027 0.000 0.887 288 S HN 2.115 nan 8.310 nan 0.000 0.542 289 G N 0.687 109.507 108.800 0.033 0.000 2.572 289 G HA2 0.452 4.412 3.960 0.000 0.000 0.261 289 G HA3 0.452 4.412 3.960 0.000 0.000 0.261 289 G C -0.176 174.791 174.900 0.113 0.000 1.197 289 G CA -0.765 44.414 45.100 0.131 0.000 0.870 289 G HN 0.851 nan 8.290 nan 0.000 0.548 290 T N 2.858 117.492 114.554 0.134 0.000 2.933 290 T HA 0.170 4.520 4.350 0.000 0.000 0.306 290 T C -1.907 172.857 174.700 0.107 0.000 1.045 290 T CA -0.068 62.094 62.100 0.103 0.000 1.143 290 T CB 0.644 69.567 68.868 0.092 0.000 1.003 290 T HN 0.261 nan 8.240 nan 0.000 0.540 291 P HA 0.210 nan 4.420 nan 0.000 0.268 291 P C 0.348 177.705 177.300 0.094 0.000 1.208 291 P CA -0.171 62.977 63.100 0.080 0.000 0.777 291 P CB 0.368 32.106 31.700 0.063 0.000 0.875 292 G N 2.963 111.828 108.800 0.107 0.000 2.432 292 G HA2 0.218 4.178 3.960 0.000 0.000 0.257 292 G HA3 0.218 4.178 3.960 0.000 0.000 0.257 292 G C -1.438 173.510 174.900 0.080 0.000 1.238 292 G CA -1.112 44.063 45.100 0.125 0.000 0.838 292 G HN 0.342 nan 8.290 nan 0.000 0.547 293 P HA -0.146 nan 4.420 nan 0.000 0.218 293 P C 0.901 178.030 177.300 -0.286 0.000 1.146 293 P CA 1.249 64.234 63.100 -0.191 0.000 0.813 293 P CB 0.148 31.647 31.700 -0.335 0.000 0.778 294 F N 0.286 120.369 119.950 0.222 0.000 2.437 294 F HA 0.031 4.558 4.527 -0.000 0.000 0.288 294 F C 2.599 178.546 175.800 0.244 0.000 1.085 294 F CA 1.614 59.774 58.000 0.266 0.000 1.430 294 F CB -1.466 37.802 39.000 0.447 0.000 1.120 294 F HN -0.064 nan 8.300 nan 0.000 0.556 295 T N -2.740 112.037 114.554 0.371 0.000 3.035 295 T HA -0.010 4.340 4.350 0.000 0.000 0.259 295 T C 0.922 175.737 174.700 0.191 0.000 1.078 295 T CA 0.129 62.390 62.100 0.268 0.000 1.132 295 T CB -0.475 68.508 68.868 0.192 0.000 0.900 295 T HN 0.160 nan 8.240 nan 0.000 0.480 296 K N 1.631 122.121 120.400 0.149 0.000 3.177 296 K HA -0.190 4.130 4.320 0.000 0.000 0.266 296 K C -0.241 176.414 176.600 0.090 0.000 0.937 296 K CA 0.748 57.097 56.287 0.104 0.000 0.702 296 K CB -1.401 31.158 32.500 0.097 0.000 1.365 296 K HN 0.691 nan 8.250 nan 0.000 0.466 297 E N 0.478 120.731 120.200 0.088 0.000 2.409 297 E HA 0.211 4.561 4.350 0.000 0.000 0.259 297 E C 0.073 176.711 176.600 0.063 0.000 0.932 297 E CA -0.343 56.099 56.400 0.070 0.000 0.809 297 E CB 1.110 30.852 29.700 0.070 0.000 1.341 297 E HN 0.363 nan 8.360 nan 0.000 0.405 298 G N 1.244 110.077 108.800 0.056 0.000 2.391 298 G HA2 0.289 4.249 3.960 0.000 0.000 0.234 298 G HA3 0.289 4.249 3.960 0.000 0.000 0.234 298 G C 0.977 175.897 174.900 0.033 0.000 1.284 298 G CA 0.638 45.768 45.100 0.050 0.000 0.873 298 G HN 0.879 nan 8.290 nan 0.000 0.549 299 G N 0.507 109.314 108.800 0.012 0.000 2.176 299 G HA2 0.049 4.009 3.960 0.000 0.000 0.232 299 G HA3 0.049 4.009 3.960 0.000 0.000 0.232 299 G C 0.129 175.023 174.900 -0.010 0.000 0.986 299 G CA 1.203 46.273 45.100 -0.050 0.000 0.643 299 G HN 1.916 nan 8.290 nan 0.000 0.522 300 M N -1.297 118.328 119.600 0.042 0.000 2.569 300 M HA 0.905 5.385 4.480 0.000 0.000 0.279 300 M C -1.318 175.026 176.300 0.072 0.000 1.253 300 M CA -1.114 54.237 55.300 0.085 0.000 0.867 300 M CB 1.820 34.458 32.600 0.063 0.000 1.727 300 M HN 0.187 nan 8.290 nan 0.000 0.467 301 L N 1.576 122.845 121.223 0.077 0.000 2.513 301 L HA 0.886 5.226 4.340 0.000 0.000 0.261 301 L C -0.482 176.365 176.870 -0.038 0.000 0.945 301 L CA -1.227 53.609 54.840 -0.008 0.000 0.848 301 L CB 2.273 44.269 42.059 -0.105 0.000 1.334 301 L HN 1.148 nan 8.230 nan 0.000 0.407 302 A N 1.126 123.842 122.820 -0.173 0.000 2.406 302 A HA 0.122 4.442 4.320 0.000 0.000 0.243 302 A C 0.439 177.817 177.584 -0.344 0.000 1.082 302 A CA 0.208 52.047 52.037 -0.330 0.000 0.786 302 A CB 0.092 18.520 19.000 -0.954 0.000 1.029 302 A HN 0.793 nan 8.150 nan 0.000 0.495 303 Y N 1.718 121.851 120.300 -0.279 0.000 2.165 303 Y HA -0.319 4.231 4.550 0.000 0.000 0.286 303 Y C 1.913 177.672 175.900 -0.234 0.000 1.155 303 Y CA 2.806 60.781 58.100 -0.208 0.000 1.164 303 Y CB -0.650 37.758 38.460 -0.086 0.000 0.978 303 Y HN 0.816 nan 8.280 nan 0.000 0.513 304 Y N -0.674 119.517 120.300 -0.180 0.000 2.569 304 Y HA 0.015 4.565 4.550 0.000 0.000 0.293 304 Y C 1.584 177.342 175.900 -0.236 0.000 1.144 304 Y CA 0.894 58.790 58.100 -0.340 0.000 1.321 304 Y CB -1.143 37.083 38.460 -0.389 0.000 0.982 304 Y HN 0.242 nan 8.280 nan 0.000 0.558 305 E N 0.165 120.226 120.200 -0.232 0.000 2.276 305 E HA 0.021 4.371 4.350 0.000 0.000 0.193 305 E C 1.787 178.216 176.600 -0.284 0.000 0.983 305 E CA 0.689 57.066 56.400 -0.038 0.000 0.861 305 E CB 0.114 29.808 29.700 -0.009 0.000 0.817 305 E HN 0.376 nan 8.360 nan 0.000 0.485 306 V N 0.645 120.168 119.914 -0.651 0.000 3.510 306 V HA -0.154 3.966 4.120 0.000 0.000 0.270 306 V C 1.671 177.291 176.094 -0.790 0.000 1.201 306 V CA 0.846 62.486 62.300 -1.100 0.000 1.166 306 V CB -0.371 30.661 31.823 -1.317 0.000 0.825 306 V HN 0.448 nan 8.190 nan 0.000 0.484 307 c N 0.131 118.427 118.600 -0.508 0.000 2.524 307 c HA -0.019 4.551 4.570 0.000 0.000 0.284 307 c C 3.042 177.092 174.090 -0.067 0.000 1.346 307 c CA 0.765 56.905 56.329 -0.316 0.000 1.739 307 c CB -0.609 41.690 42.510 -0.352 0.000 2.119 307 c HN 0.685 nan 8.230 nan 0.000 0.501 308 S N -0.551 115.172 115.700 0.040 0.000 2.493 308 S HA -0.171 4.299 4.470 0.000 0.000 0.243 308 S C 0.169 174.890 174.600 0.201 0.000 0.991 308 S CA 0.605 58.886 58.200 0.134 0.000 0.957 308 S CB -0.663 62.659 63.200 0.203 0.000 0.756 308 S HN 0.647 nan 8.310 nan 0.000 0.521 309 W N 3.920 125.147 121.300 -0.121 0.000 2.745 309 W HA 0.392 5.053 4.660 0.000 0.000 0.370 309 W C 0.428 176.884 176.519 -0.105 0.000 1.274 309 W CA -0.879 56.396 57.345 -0.118 0.000 1.502 309 W CB -0.474 28.885 29.460 -0.168 0.000 1.589 309 W HN 0.138 nan 8.180 nan 0.000 0.482 310 K N 1.624 122.043 120.400 0.032 0.000 2.164 310 K HA 0.562 4.882 4.320 0.000 0.000 0.258 310 K C 0.746 177.318 176.600 -0.047 0.000 0.951 310 K CA -0.435 55.850 56.287 -0.003 0.000 0.844 310 K CB 1.741 34.234 32.500 -0.011 0.000 1.099 310 K HN 0.470 nan 8.250 nan 0.000 0.435 311 G N 0.860 109.637 108.800 -0.038 0.000 2.212 311 G HA2 -0.189 3.771 3.960 0.000 0.000 0.255 311 G HA3 -0.189 3.771 3.960 0.000 0.000 0.255 311 G C -0.198 174.660 174.900 -0.070 0.000 1.062 311 G CA 0.228 45.296 45.100 -0.053 0.000 0.815 311 G HN 0.759 nan 8.290 nan 0.000 0.497 312 A N -1.053 121.734 122.820 -0.055 0.000 2.387 312 A HA 0.971 5.291 4.320 0.000 0.000 0.303 312 A C 0.111 177.584 177.584 -0.184 0.000 1.145 312 A CA 0.066 52.060 52.037 -0.070 0.000 0.801 312 A CB 1.492 20.574 19.000 0.137 0.000 1.342 312 A HN 0.786 nan 8.150 nan 0.000 0.440 313 T N 1.434 115.722 114.554 -0.443 0.000 2.809 313 T HA 0.386 4.736 4.350 0.000 0.000 0.296 313 T C -0.305 174.064 174.700 -0.552 0.000 1.015 313 T CA -0.324 61.425 62.100 -0.585 0.000 0.954 313 T CB 0.616 68.934 68.868 -0.916 0.000 0.950 313 T HN 0.593 nan 8.240 nan 0.000 0.450 314 K N 3.167 123.402 120.400 -0.276 0.000 2.174 314 K HA 0.423 4.743 4.320 0.000 0.000 0.275 314 K C -0.281 176.170 176.600 -0.247 0.000 1.015 314 K CA -0.534 55.630 56.287 -0.204 0.000 0.933 314 K CB 0.549 33.004 32.500 -0.076 0.000 1.025 314 K HN 0.519 nan 8.250 nan 0.000 0.463 315 Q N 2.550 122.124 119.800 -0.377 0.000 2.511 315 Q HA 0.412 4.752 4.340 0.000 0.000 0.289 315 Q C -0.940 174.820 176.000 -0.399 0.000 1.021 315 Q CA -1.096 54.467 55.803 -0.401 0.000 0.785 315 Q CB 1.901 30.276 28.738 -0.606 0.000 1.472 315 Q HN 0.499 nan 8.270 nan 0.000 0.411 316 R N 0.694 121.060 120.500 -0.223 0.000 2.787 316 R HA 0.606 4.946 4.340 0.000 0.000 0.271 316 R C -0.255 176.038 176.300 -0.011 0.000 0.993 316 R CA -0.777 55.252 56.100 -0.118 0.000 0.993 316 R CB 1.277 31.536 30.300 -0.068 0.000 1.155 316 R HN 0.590 nan 8.270 nan 0.000 0.486 317 I N 2.753 123.366 120.570 0.071 0.000 2.395 317 I HA 0.051 4.221 4.170 0.000 0.000 0.282 317 I C 1.810 177.977 176.117 0.083 0.000 1.107 317 I CA -0.041 61.352 61.300 0.154 0.000 1.210 317 I CB 0.935 39.071 38.000 0.227 0.000 1.456 317 I HN 0.578 nan 8.210 nan 0.000 0.504 318 Q N 2.607 122.448 119.800 0.068 0.000 2.188 318 Q HA -0.307 4.033 4.340 0.000 0.000 0.217 318 Q C 1.100 177.142 176.000 0.070 0.000 1.018 318 Q CA 2.584 58.420 55.803 0.055 0.000 0.910 318 Q CB 0.203 28.970 28.738 0.049 0.000 0.979 318 Q HN 0.620 nan 8.270 nan 0.000 0.413 319 D N -0.721 119.726 120.400 0.078 0.000 2.183 319 D HA -0.132 4.509 4.640 0.000 0.000 0.203 319 D C 1.643 178.034 176.300 0.152 0.000 0.969 319 D CA 1.217 55.273 54.000 0.093 0.000 0.842 319 D CB -0.107 40.737 40.800 0.073 0.000 0.957 319 D HN 0.557 nan 8.370 nan 0.000 0.484 320 Q N 0.079 119.936 119.800 0.095 0.000 2.384 320 Q HA 0.075 4.415 4.340 0.000 0.000 0.207 320 Q C 0.125 176.092 176.000 -0.055 0.000 0.904 320 Q CA 0.020 55.840 55.803 0.029 0.000 0.933 320 Q CB 0.684 29.402 28.738 -0.032 0.000 1.077 320 Q HN -0.032 nan 8.270 nan 0.000 0.522 321 K N -0.062 120.335 120.400 -0.005 0.000 3.230 321 K HA -0.125 4.195 4.320 0.000 0.000 0.285 321 K C -0.317 176.213 176.600 -0.116 0.000 1.196 321 K CA 0.935 57.200 56.287 -0.036 0.000 0.838 321 K CB -2.521 29.970 32.500 -0.016 0.000 1.262 321 K HN 0.347 nan 8.250 nan 0.000 0.492 322 V N -3.205 116.606 119.914 -0.172 0.000 3.040 322 V HA 0.814 4.934 4.120 0.000 0.000 0.312 322 V C -2.378 173.619 176.094 -0.161 0.000 1.115 322 V CA -2.065 60.082 62.300 -0.255 0.000 0.998 322 V CB 2.886 34.357 31.823 -0.586 0.000 1.042 322 V HN -0.137 nan 8.190 nan 0.000 0.433 323 P HA 0.629 nan 4.420 nan 0.000 0.310 323 P C -1.872 175.420 177.300 -0.013 0.000 1.309 323 P CA -0.292 62.669 63.100 -0.231 0.000 0.769 323 P CB 1.394 32.805 31.700 -0.481 0.000 1.327 324 Y N -1.663 118.594 120.300 -0.071 0.000 2.638 324 Y HA 0.676 5.226 4.550 -0.000 0.000 0.334 324 Y C -1.582 174.280 175.900 -0.064 0.000 1.182 324 Y CA -1.545 56.490 58.100 -0.109 0.000 1.102 324 Y CB 0.175 38.352 38.460 -0.473 0.000 1.343 324 Y HN 0.556 nan 8.280 nan 0.000 0.463 325 I N 1.037 121.671 120.570 0.107 0.000 3.095 325 I HA 0.963 5.133 4.170 0.000 0.000 0.310 325 I C -1.929 174.300 176.117 0.186 0.000 1.196 325 I CA -1.404 59.909 61.300 0.023 0.000 0.985 325 I CB 2.961 40.910 38.000 -0.086 0.000 1.250 325 I HN 0.785 nan 8.210 nan 0.000 0.446 326 F N 0.989 121.077 119.950 0.229 0.000 2.613 326 F HA 0.778 5.305 4.527 0.000 0.000 0.310 326 F C -0.834 175.123 175.800 0.262 0.000 1.085 326 F CA -0.975 57.218 58.000 0.322 0.000 0.945 326 F CB 1.647 40.827 39.000 0.300 0.000 1.298 326 F HN 0.715 nan 8.300 nan 0.000 0.455 327 R N 2.856 123.545 120.500 0.315 0.000 2.631 327 R HA 0.313 4.653 4.340 0.000 0.000 0.289 327 R C -0.988 175.363 176.300 0.085 0.000 1.303 327 R CA -0.101 56.035 56.100 0.059 0.000 0.989 327 R CB 0.539 30.690 30.300 -0.249 0.000 1.208 327 R HN 0.995 nan 8.270 nan 0.000 0.461 328 D N 1.535 122.033 120.400 0.163 0.000 4.370 328 D HA -0.264 4.376 4.640 0.000 0.000 0.135 328 D C 0.055 176.454 176.300 0.165 0.000 0.780 328 D CA 1.728 55.802 54.000 0.124 0.000 1.097 328 D CB -0.710 40.115 40.800 0.041 0.000 0.577 328 D HN 0.737 nan 8.370 nan 0.000 0.570 329 N N 1.652 120.428 118.700 0.128 0.000 2.238 329 N HA 0.002 4.742 4.740 0.000 0.000 0.222 329 N C -0.461 175.173 175.510 0.208 0.000 1.133 329 N CA 0.281 53.417 53.050 0.143 0.000 0.854 329 N CB 0.420 38.961 38.487 0.090 0.000 1.041 329 N HN 0.214 nan 8.380 nan 0.000 0.510 330 Q N 0.650 120.612 119.800 0.268 0.000 2.347 330 Q HA 0.260 4.600 4.340 0.000 0.000 0.262 330 Q C -1.540 174.821 176.000 0.601 0.000 0.980 330 Q CA -0.243 55.793 55.803 0.388 0.000 0.867 330 Q CB 1.593 30.516 28.738 0.308 0.000 1.242 330 Q HN 0.438 nan 8.270 nan 0.000 0.453 331 W N 3.377 124.897 121.300 0.367 0.000 2.656 331 W HA 0.606 5.266 4.660 0.000 0.000 0.327 331 W C -1.258 175.455 176.519 0.323 0.000 1.041 331 W CA -0.864 56.692 57.345 0.351 0.000 1.229 331 W CB 1.261 30.820 29.460 0.165 0.000 1.397 331 W HN 0.326 nan 8.180 nan 0.000 0.479 332 V N 6.897 126.866 119.914 0.091 0.000 2.524 332 V HA 0.739 4.859 4.120 0.000 0.000 0.297 332 V C -0.263 175.675 176.094 -0.260 0.000 1.035 332 V CA -0.458 61.848 62.300 0.011 0.000 0.867 332 V CB 1.232 32.906 31.823 -0.247 0.000 1.004 332 V HN 0.709 nan 8.190 nan 0.000 0.426 333 G N 6.346 115.083 108.800 -0.105 0.000 2.339 333 G HA2 0.644 4.604 3.960 0.000 0.000 0.287 333 G HA3 0.644 4.604 3.960 0.000 0.000 0.287 333 G C -0.948 173.816 174.900 -0.227 0.000 1.163 333 G CA -0.125 44.764 45.100 -0.351 0.000 0.872 333 G HN 1.151 nan 8.290 nan 0.000 0.464 334 F N -0.111 119.628 119.950 -0.350 0.000 3.016 334 F HA 0.768 5.295 4.527 0.000 0.000 0.324 334 F C -1.475 174.417 175.800 0.152 0.000 1.196 334 F CA -2.085 55.856 58.000 -0.098 0.000 0.929 334 F CB 0.924 39.857 39.000 -0.112 0.000 1.440 334 F HN 0.327 nan 8.300 nan 0.000 0.505 335 D N 0.231 120.591 120.400 -0.066 0.000 2.350 335 D HA 0.483 5.123 4.640 0.000 0.000 0.245 335 D C -1.268 174.818 176.300 -0.357 0.000 1.036 335 D CA -0.122 53.724 54.000 -0.257 0.000 0.848 335 D CB 1.873 42.591 40.800 -0.135 0.000 1.307 335 D HN 0.670 nan 8.370 nan 0.000 0.469 336 D N -0.376 119.771 120.400 -0.423 0.000 2.727 336 D HA 0.221 4.861 4.640 0.000 0.000 0.264 336 D C 0.839 176.919 176.300 -0.368 0.000 1.101 336 D CA -0.697 53.127 54.000 -0.293 0.000 1.122 336 D CB 0.146 40.893 40.800 -0.087 0.000 1.390 336 D HN 0.114 nan 8.370 nan 0.000 0.606 337 V N 0.038 119.823 119.914 -0.215 0.000 2.343 337 V HA -0.224 3.896 4.120 0.000 0.000 0.247 337 V C 2.016 178.095 176.094 -0.024 0.000 1.051 337 V CA 2.273 64.504 62.300 -0.115 0.000 1.036 337 V CB -0.913 30.885 31.823 -0.042 0.000 0.654 337 V HN 0.474 nan 8.190 nan 0.000 0.451 338 E N 1.099 121.276 120.200 -0.038 0.000 2.017 338 E HA -0.189 4.161 4.350 0.000 0.000 0.193 338 E C 2.434 179.036 176.600 0.004 0.000 0.997 338 E CA 1.792 58.184 56.400 -0.013 0.000 0.804 338 E CB -0.861 28.820 29.700 -0.033 0.000 0.757 338 E HN 0.710 nan 8.360 nan 0.000 0.448 339 S N 0.074 115.752 115.700 -0.038 0.000 2.419 339 S HA -0.166 4.304 4.470 0.000 0.000 0.235 339 S C 1.861 176.554 174.600 0.156 0.000 1.019 339 S CA 0.816 59.016 58.200 -0.001 0.000 0.982 339 S CB -0.436 62.717 63.200 -0.078 0.000 0.789 339 S HN 0.108 nan 8.310 nan 0.000 0.490 340 F N 2.267 122.173 119.950 -0.073 0.000 2.206 340 F HA 0.258 4.785 4.527 0.000 0.000 0.298 340 F C 2.391 178.174 175.800 -0.028 0.000 1.090 340 F CA 0.274 58.243 58.000 -0.051 0.000 1.323 340 F CB -0.515 38.450 39.000 -0.060 0.000 1.028 340 F HN 0.223 nan 8.300 nan 0.000 0.492 341 K N -0.651 119.847 120.400 0.163 0.000 2.097 341 K HA -0.123 4.197 4.320 0.000 0.000 0.206 341 K C 1.913 178.552 176.600 0.064 0.000 1.049 341 K CA 1.846 58.184 56.287 0.086 0.000 0.933 341 K CB -0.506 32.032 32.500 0.063 0.000 0.717 341 K HN 0.194 nan 8.250 nan 0.000 0.442 342 T N 1.600 116.191 114.554 0.061 0.000 2.674 342 T HA -0.140 4.210 4.350 0.000 0.000 0.265 342 T C 1.736 176.472 174.700 0.059 0.000 1.039 342 T CA 1.335 63.467 62.100 0.054 0.000 1.150 342 T CB -0.093 68.790 68.868 0.025 0.000 0.864 342 T HN 0.244 nan 8.240 nan 0.000 0.427 343 K N 0.563 120.980 120.400 0.029 0.000 2.097 343 K HA -0.008 4.312 4.320 0.000 0.000 0.206 343 K C 2.340 178.969 176.600 0.048 0.000 1.049 343 K CA 0.820 57.109 56.287 0.003 0.000 0.933 343 K CB -0.404 32.063 32.500 -0.056 0.000 0.717 343 K HN 0.143 nan 8.250 nan 0.000 0.442 344 V N 0.905 120.826 119.914 0.012 0.000 2.407 344 V HA -0.229 3.891 4.120 0.000 0.000 0.248 344 V C 2.401 178.519 176.094 0.041 0.000 1.055 344 V CA 1.950 64.252 62.300 0.004 0.000 1.049 344 V CB -0.213 31.602 31.823 -0.015 0.000 0.662 344 V HN 0.367 nan 8.190 nan 0.000 0.455 345 S N -1.012 114.725 115.700 0.061 0.000 2.387 345 S HA -0.217 4.253 4.470 0.000 0.000 0.226 345 S C 2.018 176.669 174.600 0.084 0.000 1.026 345 S CA 1.551 59.788 58.200 0.062 0.000 0.972 345 S CB -0.396 62.843 63.200 0.066 0.000 0.814 345 S HN 0.706 nan 8.310 nan 0.000 0.477 346 Y N 3.051 123.353 120.300 0.003 0.000 2.200 346 Y HA -0.055 4.495 4.550 0.000 0.000 0.290 346 Y C 1.850 177.755 175.900 0.009 0.000 1.137 346 Y CA 1.807 59.917 58.100 0.016 0.000 1.163 346 Y CB -0.631 37.820 38.460 -0.014 0.000 0.988 346 Y HN 0.394 nan 8.280 nan 0.000 0.518 347 L N -0.328 121.000 121.223 0.175 0.000 2.141 347 L HA -0.004 4.337 4.340 0.000 0.000 0.209 347 L C 2.100 178.934 176.870 -0.060 0.000 1.094 347 L CA 1.696 56.572 54.840 0.059 0.000 0.763 347 L CB -0.959 41.171 42.059 0.118 0.000 0.908 347 L HN -0.064 nan 8.230 nan 0.000 0.437 348 K N -0.333 120.045 120.400 -0.036 0.000 2.002 348 K HA -0.142 4.178 4.320 0.000 0.000 0.209 348 K C 2.312 178.866 176.600 -0.077 0.000 1.048 348 K CA 1.612 57.873 56.287 -0.043 0.000 0.930 348 K CB -0.267 32.220 32.500 -0.021 0.000 0.714 348 K HN 0.380 nan 8.250 nan 0.000 0.438 349 Q N 0.743 120.480 119.800 -0.105 0.000 2.234 349 Q HA -0.141 4.199 4.340 0.000 0.000 0.206 349 Q C 1.632 177.528 176.000 -0.173 0.000 0.980 349 Q CA 1.270 56.997 55.803 -0.126 0.000 0.869 349 Q CB 0.045 28.706 28.738 -0.128 0.000 0.912 349 Q HN 0.159 nan 8.270 nan 0.000 0.436 350 K N -0.927 119.319 120.400 -0.256 0.000 2.400 350 K HA 0.071 4.391 4.320 0.000 0.000 0.194 350 K C 0.949 177.489 176.600 -0.100 0.000 1.033 350 K CA 0.694 56.848 56.287 -0.223 0.000 1.021 350 K CB 0.327 32.626 32.500 -0.336 0.000 0.808 350 K HN 0.344 nan 8.250 nan 0.000 0.505 351 G N 2.057 110.811 108.800 -0.076 0.000 2.176 351 G HA2 -0.252 3.708 3.960 0.000 0.000 0.252 351 G HA3 -0.252 3.708 3.960 0.000 0.000 0.252 351 G C 0.120 175.008 174.900 -0.020 0.000 1.024 351 G CA 0.094 45.170 45.100 -0.039 0.000 0.755 351 G HN 0.196 nan 8.290 nan 0.000 0.507 352 L N -0.451 120.761 121.223 -0.018 0.000 2.464 352 L HA 0.441 4.781 4.340 0.000 0.000 0.264 352 L C 2.061 178.924 176.870 -0.011 0.000 1.199 352 L CA 0.134 54.976 54.840 0.003 0.000 0.818 352 L CB 0.308 42.382 42.059 0.025 0.000 1.102 352 L HN 0.152 nan 8.230 nan 0.000 0.473 353 G N 0.447 109.240 108.800 -0.013 0.000 2.535 353 G HA2 0.299 4.259 3.960 0.000 0.000 0.218 353 G HA3 0.299 4.259 3.960 0.000 0.000 0.218 353 G C 0.638 175.490 174.900 -0.080 0.000 1.122 353 G CA 0.733 45.806 45.100 -0.045 0.000 0.769 353 G HN 1.005 nan 8.290 nan 0.000 0.549 354 G N -1.777 106.985 108.800 -0.063 0.000 2.356 354 G HA2 0.563 4.523 3.960 0.000 0.000 0.266 354 G HA3 0.563 4.523 3.960 0.000 0.000 0.266 354 G C -1.176 173.686 174.900 -0.063 0.000 1.312 354 G CA -0.147 44.907 45.100 -0.076 0.000 0.922 354 G HN 1.034 nan 8.290 nan 0.000 0.480 355 A N -0.440 122.334 122.820 -0.077 0.000 2.354 355 A HA 0.897 5.217 4.320 0.000 0.000 0.321 355 A C -0.199 177.363 177.584 -0.036 0.000 1.125 355 A CA -0.438 51.557 52.037 -0.069 0.000 0.799 355 A CB 1.857 20.785 19.000 -0.121 0.000 1.293 355 A HN 1.542 nan 8.150 nan 0.000 0.452 356 M N 2.145 121.760 119.600 0.024 0.000 2.464 356 M HA 0.669 5.149 4.480 0.000 0.000 0.308 356 M C -2.131 174.284 176.300 0.192 0.000 1.127 356 M CA -0.732 54.651 55.300 0.138 0.000 0.913 356 M CB 1.553 34.291 32.600 0.230 0.000 1.689 356 M HN 0.854 nan 8.290 nan 0.000 0.445 357 V N 5.865 125.943 119.914 0.273 0.000 2.760 357 V HA 0.661 4.781 4.120 0.000 0.000 0.309 357 V C -2.325 174.023 176.094 0.422 0.000 1.077 357 V CA -0.327 62.147 62.300 0.291 0.000 0.910 357 V CB 2.409 34.328 31.823 0.159 0.000 1.008 357 V HN 0.918 nan 8.190 nan 0.000 0.424 358 W N 7.910 129.339 121.300 0.214 0.000 2.393 358 W HA 0.829 5.489 4.660 0.000 0.000 0.315 358 W C -0.824 175.777 176.519 0.136 0.000 1.009 358 W CA -0.160 57.261 57.345 0.126 0.000 1.313 358 W CB 1.538 30.992 29.460 -0.010 0.000 1.269 358 W HN 0.940 nan 8.180 nan 0.000 0.420 359 A N 5.014 127.677 122.820 -0.262 0.000 2.556 359 A HA 0.446 4.767 4.320 0.000 0.000 0.294 359 A C 0.379 177.786 177.584 -0.295 0.000 1.091 359 A CA -0.669 51.033 52.037 -0.559 0.000 0.704 359 A CB 1.445 19.657 19.000 -1.314 0.000 1.300 359 A HN 0.630 nan 8.150 nan 0.000 0.406 360 L N 0.347 121.413 121.223 -0.262 0.000 2.064 360 L HA -0.302 4.038 4.340 0.000 0.000 0.216 360 L C 2.282 179.046 176.870 -0.177 0.000 1.077 360 L CA 2.156 56.950 54.840 -0.076 0.000 0.766 360 L CB -0.328 41.675 42.059 -0.094 0.000 0.890 360 L HN 0.995 nan 8.230 nan 0.000 0.435 361 D N 0.440 120.387 120.400 -0.756 0.000 2.192 361 D HA -0.246 4.394 4.640 0.000 0.000 0.189 361 D C 1.883 178.057 176.300 -0.209 0.000 1.007 361 D CA 1.981 55.405 54.000 -0.960 0.000 0.859 361 D CB 0.021 40.242 40.800 -0.965 0.000 0.936 361 D HN 0.362 nan 8.370 nan 0.000 0.447 362 L N -0.182 121.045 121.223 0.007 0.000 2.640 362 L HA 0.145 4.485 4.340 0.000 0.000 0.230 362 L C 0.951 178.034 176.870 0.354 0.000 1.123 362 L CA -0.531 54.440 54.840 0.219 0.000 0.900 362 L CB 0.181 42.284 42.059 0.073 0.000 1.146 362 L HN -0.100 nan 8.230 nan 0.000 0.484 363 D N 0.537 121.170 120.400 0.388 0.000 2.398 363 D HA -0.062 4.578 4.640 0.000 0.000 0.247 363 D C -0.061 176.533 176.300 0.491 0.000 1.227 363 D CA -0.157 54.072 54.000 0.382 0.000 0.980 363 D CB 0.922 41.947 40.800 0.374 0.000 1.106 363 D HN -0.115 nan 8.370 nan 0.000 0.493 364 D N 0.847 121.413 120.400 0.277 0.000 2.688 364 D HA -0.016 4.624 4.640 0.000 0.000 0.228 364 D C 0.951 177.076 176.300 -0.291 0.000 1.116 364 D CA -0.386 53.541 54.000 -0.121 0.000 1.023 364 D CB -1.156 39.539 40.800 -0.174 0.000 1.100 364 D HN 0.344 nan 8.370 nan 0.000 0.487 365 F N 0.406 120.251 119.950 -0.174 0.000 2.411 365 F HA 0.011 4.539 4.527 0.000 0.000 0.299 365 F C 1.273 176.773 175.800 -0.500 0.000 1.077 365 F CA 0.581 58.135 58.000 -0.744 0.000 1.439 365 F CB -0.522 38.242 39.000 -0.394 0.000 1.085 365 F HN 0.226 nan 8.300 nan 0.000 0.564 366 A N -0.040 122.379 122.820 -0.668 0.000 2.624 366 A HA 0.572 4.892 4.320 0.000 0.000 0.287 366 A C 1.446 178.928 177.584 -0.170 0.000 1.087 366 A CA 0.034 51.877 52.037 -0.324 0.000 0.964 366 A CB -0.857 17.936 19.000 -0.345 0.000 1.231 366 A HN 0.915 nan 8.150 nan 0.000 0.551 367 G N 0.403 109.061 108.800 -0.237 0.000 2.395 367 G HA2 -0.317 3.643 3.960 0.000 0.000 0.300 367 G HA3 -0.317 3.643 3.960 0.000 0.000 0.300 367 G C 0.279 175.089 174.900 -0.149 0.000 0.998 367 G CA 0.855 45.843 45.100 -0.185 0.000 1.046 367 G HN 1.579 nan 8.290 nan 0.000 0.513 368 F N -1.661 118.117 119.950 -0.286 0.000 2.639 368 F HA 0.673 5.200 4.527 -0.000 0.000 0.302 368 F C 1.162 176.851 175.800 -0.184 0.000 1.097 368 F CA 0.132 57.980 58.000 -0.254 0.000 1.294 368 F CB 0.290 39.068 39.000 -0.371 0.000 1.027 368 F HN 0.231 nan 8.300 nan 0.000 0.550 369 S N -1.425 113.991 115.700 -0.474 0.000 3.369 369 S HA 0.061 4.531 4.470 0.000 0.000 0.251 369 S C 1.197 175.666 174.600 -0.219 0.000 1.093 369 S CA 0.693 58.692 58.200 -0.335 0.000 0.952 369 S CB -0.661 62.212 63.200 -0.546 0.000 0.965 369 S HN 0.347 nan 8.310 nan 0.000 0.436 370 c N 2.414 120.868 118.600 -0.243 0.000 2.618 370 c HA 0.466 5.036 4.570 0.000 0.000 0.264 370 c C 0.918 174.966 174.090 -0.070 0.000 1.334 370 c CA 0.084 56.329 56.329 -0.140 0.000 1.731 370 c CB -1.886 40.571 42.510 -0.089 0.000 1.852 370 c HN 0.807 nan 8.230 nan 0.000 0.566 371 N N 0.691 119.346 118.700 -0.074 0.000 2.738 371 N HA -0.191 4.549 4.740 0.000 0.000 0.249 371 N C 0.195 175.696 175.510 -0.014 0.000 1.047 371 N CA 0.566 53.593 53.050 -0.038 0.000 0.707 371 N CB -0.862 37.609 38.487 -0.027 0.000 0.937 371 N HN 0.714 nan 8.380 nan 0.000 0.545 372 Q N -1.026 118.769 119.800 -0.008 0.000 2.064 372 Q HA 0.358 4.698 4.340 0.000 0.000 0.213 372 Q C 0.866 176.877 176.000 0.018 0.000 0.779 372 Q CA 0.105 55.919 55.803 0.018 0.000 1.032 372 Q CB 1.316 30.085 28.738 0.052 0.000 1.203 372 Q HN 0.493 nan 8.270 nan 0.000 0.457 373 G N 2.191 110.989 108.800 -0.004 0.000 2.587 373 G HA2 -0.268 3.692 3.960 0.000 0.000 0.212 373 G HA3 -0.268 3.692 3.960 0.000 0.000 0.212 373 G C -1.022 173.870 174.900 -0.012 0.000 1.327 373 G CA -0.764 44.337 45.100 0.002 0.000 0.898 373 G HN 0.220 nan 8.290 nan 0.000 0.551 374 R N -0.276 120.237 120.500 0.023 0.000 2.210 374 R HA 0.534 4.874 4.340 0.000 0.000 0.338 374 R C -0.322 176.084 176.300 0.177 0.000 1.062 374 R CA -0.298 55.815 56.100 0.020 0.000 0.902 374 R CB -0.442 29.904 30.300 0.077 0.000 1.050 374 R HN 1.137 nan 8.270 nan 0.000 0.461 375 Y N 3.631 123.989 120.300 0.097 0.000 3.038 375 Y HA -0.184 4.366 4.550 0.000 0.000 0.176 375 Y C -1.722 174.218 175.900 0.066 0.000 1.628 375 Y CA 0.279 58.452 58.100 0.121 0.000 1.020 375 Y CB -1.229 37.316 38.460 0.141 0.000 1.423 375 Y HN 0.701 nan 8.280 nan 0.000 0.418 376 P HA -0.199 nan 4.420 nan 0.000 0.215 376 P C 1.697 179.007 177.300 0.016 0.000 1.157 376 P CA 1.760 64.899 63.100 0.066 0.000 0.868 376 P CB 0.269 32.000 31.700 0.052 0.000 0.788 377 L N -0.905 120.271 121.223 -0.078 0.000 2.005 377 L HA -0.099 4.241 4.340 0.000 0.000 0.207 377 L C 2.848 179.888 176.870 0.283 0.000 1.072 377 L CA 1.404 56.194 54.840 -0.083 0.000 0.744 377 L CB -0.869 40.927 42.059 -0.437 0.000 0.895 377 L HN -0.166 nan 8.230 nan 0.000 0.433 378 I N -0.610 120.120 120.570 0.267 0.000 2.394 378 I HA -0.242 3.928 4.170 0.000 0.000 0.251 378 I C 2.561 178.744 176.117 0.111 0.000 1.136 378 I CA 0.745 62.163 61.300 0.197 0.000 1.425 378 I CB -0.268 37.805 38.000 0.122 0.000 1.079 378 I HN 0.297 nan 8.210 nan 0.000 0.425 379 Q N 1.070 120.947 119.800 0.128 0.000 2.167 379 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 379 Q C 2.070 178.116 176.000 0.077 0.000 0.970 379 Q CA 1.997 57.852 55.803 0.088 0.000 0.855 379 Q CB -0.315 28.492 28.738 0.115 0.000 0.911 379 Q HN 0.379 nan 8.270 nan 0.000 0.438 380 T N 0.558 115.176 114.554 0.107 0.000 2.737 380 T HA -0.074 4.276 4.350 0.000 0.000 0.265 380 T C 1.637 176.390 174.700 0.089 0.000 1.038 380 T CA 1.248 63.412 62.100 0.106 0.000 1.144 380 T CB -0.225 68.733 68.868 0.150 0.000 0.866 380 T HN 0.232 nan 8.240 nan 0.000 0.434 381 L N 0.573 121.853 121.223 0.094 0.000 2.012 381 L HA -0.120 4.220 4.340 0.000 0.000 0.210 381 L C 2.887 179.750 176.870 -0.011 0.000 1.073 381 L CA 1.498 56.336 54.840 -0.003 0.000 0.748 381 L CB -0.520 41.497 42.059 -0.069 0.000 0.891 381 L HN 0.189 nan 8.230 nan 0.000 0.431 382 R N 0.094 120.594 120.500 -0.001 0.000 2.081 382 R HA -0.204 4.136 4.340 0.000 0.000 0.235 382 R C 2.287 178.584 176.300 -0.005 0.000 1.131 382 R CA 1.702 57.794 56.100 -0.013 0.000 0.960 382 R CB -0.084 30.206 30.300 -0.017 0.000 0.856 382 R HN 0.432 nan 8.270 nan 0.000 0.436 383 Q N -0.328 119.477 119.800 0.010 0.000 2.083 383 Q HA -0.117 4.223 4.340 0.000 0.000 0.198 383 Q C 1.914 177.919 176.000 0.008 0.000 0.969 383 Q CA 1.261 57.071 55.803 0.011 0.000 0.838 383 Q CB 0.130 28.881 28.738 0.021 0.000 0.900 383 Q HN 0.300 nan 8.270 nan 0.000 0.436 384 E N 0.506 120.713 120.200 0.012 0.000 2.204 384 E HA -0.110 4.240 4.350 0.000 0.000 0.194 384 E C 1.922 178.520 176.600 -0.003 0.000 0.989 384 E CA 0.810 57.216 56.400 0.009 0.000 0.824 384 E CB 0.057 29.767 29.700 0.017 0.000 0.756 384 E HN 0.392 nan 8.360 nan 0.000 0.477 385 L N 0.045 121.261 121.223 -0.012 0.000 2.168 385 L HA 0.043 4.383 4.340 0.000 0.000 0.203 385 L C 1.725 178.584 176.870 -0.019 0.000 1.078 385 L CA 0.112 54.939 54.840 -0.021 0.000 0.780 385 L CB -0.058 41.980 42.059 -0.034 0.000 0.939 385 L HN -0.058 nan 8.230 nan 0.000 0.451 386 S N 0.000 115.690 115.700 -0.016 0.000 2.498 386 S HA 0.000 4.470 4.470 0.000 0.000 0.327 386 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 386 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 386 S HN 0.000 nan 8.310 nan 0.000 0.517