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 2hwz_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVTLRESGPA LVKPTQTLTL TcTFSGLSTS GMSVGWIRQP PGKALEWLAD DATA SEQUENCE IWWDDKKDYN PSLKSRLTIS KDTSANQVVL TMDPADTATY YcARSMITNF DATA SEQUENCE DVWGAGTTVT VSSASTKGPS VFPLAPSSAA AAGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKR VEPKSCDKTH 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.022 176.000 0.036 0.000 1.003 1 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 1 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 2 V N 1.841 121.778 119.914 0.037 0.000 2.488 2 V HA 0.598 4.717 4.120 -0.001 0.000 0.277 2 V C 0.294 176.425 176.094 0.063 0.000 1.046 2 V CA 0.325 62.655 62.300 0.049 0.000 0.986 2 V CB 0.930 32.770 31.823 0.028 0.000 0.989 2 V HN 0.870 nan 8.190 nan 0.000 0.475 3 T N 4.111 118.717 114.554 0.087 0.000 2.916 3 T HA 0.760 5.110 4.350 -0.001 0.000 0.305 3 T C -1.295 173.480 174.700 0.126 0.000 1.119 3 T CA -0.840 61.314 62.100 0.091 0.000 1.008 3 T CB 1.767 70.679 68.868 0.073 0.000 1.129 3 T HN 0.253 nan 8.240 nan 0.000 0.480 4 L N 1.648 122.937 121.223 0.110 0.000 2.388 4 L HA 0.693 5.032 4.340 -0.001 0.000 0.264 4 L C -0.157 176.768 176.870 0.092 0.000 0.998 4 L CA -0.813 54.095 54.840 0.113 0.000 0.817 4 L CB 2.196 44.282 42.059 0.045 0.000 1.338 4 L HN 0.877 nan 8.230 nan 0.000 0.414 5 R N 1.350 121.899 120.500 0.082 0.000 2.515 5 R HA 0.452 4.791 4.340 -0.001 0.000 0.291 5 R C -1.232 175.120 176.300 0.086 0.000 1.046 5 R CA -0.603 55.543 56.100 0.077 0.000 0.914 5 R CB 2.314 32.650 30.300 0.061 0.000 1.191 5 R HN 0.648 nan 8.270 nan 0.000 0.435 6 E N 1.238 121.504 120.200 0.109 0.000 2.231 6 E HA 0.388 4.737 4.350 -0.001 0.000 0.277 6 E C -0.853 175.832 176.600 0.141 0.000 0.999 6 E CA -0.374 56.136 56.400 0.184 0.000 0.827 6 E CB 1.851 31.708 29.700 0.262 0.000 1.101 6 E HN 0.589 nan 8.360 nan 0.000 0.393 7 S N 0.234 116.024 115.700 0.149 0.000 2.556 7 S HA 0.936 5.406 4.470 -0.001 0.000 0.271 7 S C -0.184 174.439 174.600 0.038 0.000 1.135 7 S CA -0.468 57.774 58.200 0.070 0.000 0.858 7 S CB 2.008 65.236 63.200 0.048 0.000 1.114 7 S HN 0.811 nan 8.310 nan 0.000 0.468 8 G N 0.753 109.548 108.800 -0.009 0.000 2.313 8 G HA2 0.573 4.532 3.960 -0.001 0.000 0.296 8 G HA3 0.573 4.532 3.960 -0.001 0.000 0.296 8 G C -3.384 171.480 174.900 -0.059 0.000 1.356 8 G CA -0.675 44.395 45.100 -0.050 0.000 0.833 8 G HN 0.766 nan 8.290 nan 0.000 0.552 9 P HA 0.459 nan 4.420 nan 0.000 0.272 9 P C 0.653 177.911 177.300 -0.070 0.000 1.223 9 P CA 0.445 63.507 63.100 -0.064 0.000 0.784 9 P CB 1.666 33.331 31.700 -0.059 0.000 0.923 10 A N 2.735 125.514 122.820 -0.069 0.000 2.123 10 A HA 0.159 4.478 4.320 -0.001 0.000 0.214 10 A C 0.923 178.468 177.584 -0.064 0.000 1.152 10 A CA 0.545 52.536 52.037 -0.075 0.000 0.728 10 A CB -0.229 18.707 19.000 -0.106 0.000 0.814 10 A HN 0.576 nan 8.150 nan 0.000 0.464 11 L N -0.314 120.884 121.223 -0.041 0.000 2.431 11 L HA 0.681 5.020 4.340 -0.001 0.000 0.266 11 L C -1.623 175.249 176.870 0.004 0.000 0.978 11 L CA -0.720 54.117 54.840 -0.004 0.000 0.822 11 L CB 2.264 44.345 42.059 0.038 0.000 1.310 11 L HN 0.001 nan 8.230 nan 0.000 0.409 12 V N 4.122 124.046 119.914 0.016 0.000 2.925 12 V HA 0.504 4.623 4.120 -0.001 0.000 0.311 12 V C -0.965 175.147 176.094 0.029 0.000 1.104 12 V CA -0.655 61.646 62.300 0.002 0.000 0.954 12 V CB 2.639 34.440 31.823 -0.036 0.000 1.022 12 V HN 0.769 nan 8.190 nan 0.000 0.427 13 K N 5.335 125.748 120.400 0.022 0.000 2.118 13 K HA 0.511 4.830 4.320 -0.001 0.000 0.267 13 K C -2.631 173.979 176.600 0.017 0.000 0.991 13 K CA -1.686 54.619 56.287 0.030 0.000 0.916 13 K CB 1.164 33.678 32.500 0.024 0.000 1.041 13 K HN 0.467 nan 8.250 nan 0.000 0.455 14 P HA -0.169 nan 4.420 nan 0.000 0.264 14 P C 0.271 177.573 177.300 0.003 0.000 1.179 14 P CA 1.067 64.176 63.100 0.015 0.000 0.763 14 P CB 0.380 32.091 31.700 0.018 0.000 0.806 15 T N -1.625 112.927 114.554 -0.003 0.000 8.650 15 T HA -0.270 4.080 4.350 -0.001 0.000 0.321 15 T C 0.415 175.104 174.700 -0.019 0.000 2.013 15 T CA 1.075 63.169 62.100 -0.011 0.000 3.192 15 T CB -2.134 66.729 68.868 -0.008 0.000 2.061 15 T HN 0.536 nan 8.240 nan 0.000 1.035 16 Q N 1.325 121.114 119.800 -0.019 0.000 2.500 16 Q HA 0.540 4.879 4.340 -0.001 0.000 0.215 16 Q C -0.033 175.941 176.000 -0.045 0.000 1.062 16 Q CA 0.174 55.960 55.803 -0.028 0.000 0.996 16 Q CB 0.542 29.266 28.738 -0.024 0.000 1.239 16 Q HN 0.472 nan 8.270 nan 0.000 0.578 17 T N 1.388 115.909 114.554 -0.054 0.000 2.829 17 T HA 0.414 4.764 4.350 -0.001 0.000 0.282 17 T C -0.895 173.747 174.700 -0.097 0.000 0.990 17 T CA -0.600 61.455 62.100 -0.075 0.000 1.028 17 T CB 0.660 69.486 68.868 -0.071 0.000 0.951 17 T HN 0.253 nan 8.240 nan 0.000 0.460 18 L N 3.430 124.571 121.223 -0.136 0.000 2.295 18 L HA 0.591 4.930 4.340 -0.001 0.000 0.285 18 L C -0.266 176.478 176.870 -0.211 0.000 1.035 18 L CA 0.174 54.903 54.840 -0.186 0.000 0.806 18 L CB 1.382 43.283 42.059 -0.264 0.000 1.214 18 L HN 0.573 nan 8.230 nan 0.000 0.426 19 T N 6.555 120.996 114.554 -0.189 0.000 2.809 19 T HA 0.551 4.900 4.350 -0.001 0.000 0.296 19 T C -0.384 174.197 174.700 -0.198 0.000 1.015 19 T CA -0.241 61.752 62.100 -0.180 0.000 0.954 19 T CB 0.471 69.274 68.868 -0.108 0.000 0.950 19 T HN 0.420 nan 8.240 nan 0.000 0.450 20 L N 2.888 123.936 121.223 -0.290 0.000 2.325 20 L HA 0.638 4.977 4.340 -0.001 0.000 0.278 20 L C 0.314 177.158 176.870 -0.042 0.000 1.023 20 L CA -0.692 53.992 54.840 -0.260 0.000 0.811 20 L CB 1.816 43.500 42.059 -0.625 0.000 1.249 20 L HN 0.518 nan 8.230 nan 0.000 0.431 21 T N 0.776 115.433 114.554 0.172 0.000 2.824 21 T HA 0.257 4.606 4.350 -0.001 0.000 0.282 21 T C -1.011 173.936 174.700 0.412 0.000 0.993 21 T CA -0.381 61.884 62.100 0.275 0.000 0.967 21 T CB 1.483 70.429 68.868 0.130 0.000 0.960 21 T HN 0.614 nan 8.240 nan 0.000 0.441 22 c N 4.386 123.239 118.600 0.421 0.000 2.264 22 c HA 0.646 5.215 4.570 -0.001 0.000 0.322 22 c C 0.248 174.447 174.090 0.182 0.000 1.210 22 c CA -0.252 56.193 56.329 0.194 0.000 1.539 22 c CB -1.289 41.149 42.510 -0.121 0.000 2.167 22 c HN 0.923 nan 8.230 nan 0.000 0.463 23 T N 7.117 121.733 114.554 0.104 0.000 2.767 23 T HA 0.637 4.986 4.350 -0.001 0.000 0.284 23 T C -0.479 174.237 174.700 0.027 0.000 0.973 23 T CA -0.023 62.067 62.100 -0.017 0.000 0.996 23 T CB 0.495 69.340 68.868 -0.039 0.000 0.927 23 T HN 0.645 nan 8.240 nan 0.000 0.456 24 F N 0.337 120.289 119.950 0.002 0.000 2.654 24 F HA 0.924 5.450 4.527 -0.001 0.000 0.334 24 F C -0.032 175.770 175.800 0.003 0.000 1.078 24 F CA -1.277 56.720 58.000 -0.005 0.000 0.986 24 F CB 1.344 40.332 39.000 -0.020 0.000 1.362 24 F HN 0.575 nan 8.300 nan 0.000 0.498 25 S N -1.517 114.328 115.700 0.242 0.000 2.611 25 S HA 0.645 5.115 4.470 -0.001 0.000 0.268 25 S C -0.025 174.672 174.600 0.162 0.000 1.156 25 S CA -0.383 57.903 58.200 0.143 0.000 0.817 25 S CB 0.965 64.189 63.200 0.040 0.000 1.122 25 S HN 2.501 nan 8.310 nan 0.000 0.466 26 G N -0.087 108.779 108.800 0.109 0.000 2.195 26 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.246 26 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.246 26 G C 0.252 175.196 174.900 0.074 0.000 0.984 26 G CA 0.330 45.475 45.100 0.075 0.000 0.633 26 G HN 1.149 nan 8.290 nan 0.000 0.525 27 L N 0.268 121.603 121.223 0.187 0.000 3.217 27 L HA 0.329 4.669 4.340 -0.001 0.000 0.288 27 L C 1.955 178.940 176.870 0.191 0.000 1.202 27 L CA 0.844 55.755 54.840 0.119 0.000 1.027 27 L CB 0.623 42.794 42.059 0.188 0.000 1.427 27 L HN 0.173 nan 8.230 nan 0.000 0.600 28 S N -0.932 114.865 115.700 0.163 0.000 2.503 28 S HA 0.063 4.532 4.470 -0.001 0.000 0.217 28 S C 0.820 175.486 174.600 0.110 0.000 0.999 28 S CA 0.089 58.394 58.200 0.175 0.000 0.914 28 S CB 0.198 63.477 63.200 0.132 0.000 0.782 28 S HN 0.270 nan 8.310 nan 0.000 0.520 29 T N 3.225 117.783 114.554 0.007 0.000 2.817 29 T HA 0.098 4.448 4.350 -0.001 0.000 0.295 29 T C 0.233 174.697 174.700 -0.394 0.000 0.958 29 T CA 0.077 62.097 62.100 -0.134 0.000 1.157 29 T CB 0.625 69.414 68.868 -0.131 0.000 0.898 29 T HN 0.233 nan 8.240 nan 0.000 0.536 30 S N 2.941 118.301 115.700 -0.567 0.000 2.642 30 S HA 0.248 4.717 4.470 -0.001 0.000 0.308 30 S C 1.702 175.493 174.600 -1.347 0.000 1.255 30 S CA 0.842 58.306 58.200 -1.226 0.000 1.057 30 S CB -0.533 62.291 63.200 -0.627 0.000 0.785 30 S HN 1.302 nan 8.310 nan 0.000 0.500 31 G N 3.488 110.827 108.800 -2.436 0.000 2.225 31 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.254 31 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.254 31 G C 0.093 174.556 174.900 -0.729 0.000 0.988 31 G CA 0.463 44.691 45.100 -1.454 0.000 0.625 31 G HN 0.799 nan 8.290 nan 0.000 0.527 32 M N 1.460 120.770 119.600 -0.484 0.000 2.233 32 M HA 0.661 5.141 4.480 -0.001 0.000 0.350 32 M C 0.496 176.802 176.300 0.009 0.000 1.176 32 M CA 0.294 55.483 55.300 -0.186 0.000 1.150 32 M CB 1.439 33.955 32.600 -0.140 0.000 1.530 32 M HN 0.513 nan 8.290 nan 0.000 0.459 33 S N 2.558 118.215 115.700 -0.072 0.000 2.550 33 S HA 0.851 5.320 4.470 -0.001 0.000 0.270 33 S C -1.889 172.684 174.600 -0.046 0.000 1.145 33 S CA -0.805 57.408 58.200 0.023 0.000 0.852 33 S CB 1.319 64.524 63.200 0.009 0.000 1.119 33 S HN 0.467 nan 8.310 nan 0.000 0.465 34 V N 2.841 122.753 119.914 -0.003 0.000 2.483 34 V HA 0.793 4.912 4.120 -0.001 0.000 0.297 34 V C 0.714 176.800 176.094 -0.014 0.000 1.027 34 V CA -0.078 62.157 62.300 -0.108 0.000 0.855 34 V CB 1.372 33.063 31.823 -0.220 0.000 0.995 34 V HN 1.049 nan 8.190 nan 0.000 0.424 35 G N 2.687 111.463 108.800 -0.039 0.000 2.568 35 G HA2 0.688 4.647 3.960 -0.001 0.000 0.313 35 G HA3 0.688 4.647 3.960 -0.001 0.000 0.313 35 G C -2.029 172.716 174.900 -0.258 0.000 1.227 35 G CA -0.639 44.492 45.100 0.051 0.000 0.979 35 G HN 0.562 nan 8.290 nan 0.000 0.486 36 W N -0.182 121.017 121.300 -0.169 0.000 2.656 36 W HA 0.676 5.336 4.660 -0.001 0.000 0.327 36 W C -0.771 175.602 176.519 -0.245 0.000 1.041 36 W CA -0.481 56.768 57.345 -0.160 0.000 1.229 36 W CB 2.192 31.600 29.460 -0.087 0.000 1.397 36 W HN 0.210 nan 8.180 nan 0.000 0.479 37 I N 3.361 124.008 120.570 0.128 0.000 2.647 37 I HA 0.539 4.709 4.170 -0.001 0.000 0.295 37 I C -0.193 176.060 176.117 0.228 0.000 1.078 37 I CA -1.149 60.217 61.300 0.110 0.000 1.048 37 I CB 1.977 40.004 38.000 0.045 0.000 1.239 37 I HN 0.422 nan 8.210 nan 0.000 0.421 38 R N 3.746 124.289 120.500 0.072 0.000 2.888 38 R HA 0.833 5.172 4.340 -0.001 0.000 0.266 38 R C -1.265 175.015 176.300 -0.033 0.000 1.020 38 R CA -0.934 55.071 56.100 -0.158 0.000 0.963 38 R CB 1.997 31.888 30.300 -0.682 0.000 1.197 38 R HN 0.632 nan 8.270 nan 0.000 0.481 39 Q N 1.543 121.289 119.800 -0.090 0.000 2.374 39 Q HA 0.378 4.718 4.340 -0.001 0.000 0.250 39 Q C -2.698 173.279 176.000 -0.039 0.000 0.918 39 Q CA -2.028 53.780 55.803 0.008 0.000 0.778 39 Q CB 2.714 31.537 28.738 0.141 0.000 1.328 39 Q HN 0.470 nan 8.270 nan 0.000 0.445 40 P HA 0.150 nan 4.420 nan 0.000 0.271 40 P C -2.563 174.748 177.300 0.018 0.000 1.218 40 P CA -0.967 62.128 63.100 -0.009 0.000 0.780 40 P CB 0.178 31.883 31.700 0.009 0.000 0.901 41 P HA -0.021 nan 4.420 nan 0.000 0.260 41 P C 0.951 178.277 177.300 0.044 0.000 1.172 41 P CA 1.578 64.702 63.100 0.041 0.000 0.760 41 P CB -0.124 31.610 31.700 0.056 0.000 0.773 42 G N 1.897 110.723 108.800 0.043 0.000 2.168 42 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.257 42 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.257 42 G C 0.122 175.045 174.900 0.038 0.000 0.997 42 G CA 0.246 45.370 45.100 0.041 0.000 0.708 42 G HN 0.537 nan 8.290 nan 0.000 0.520 43 K N -0.528 119.895 120.400 0.038 0.000 2.331 43 K HA 0.817 5.136 4.320 -0.001 0.000 0.238 43 K C 0.564 177.189 176.600 0.042 0.000 1.058 43 K CA -0.430 55.880 56.287 0.038 0.000 0.871 43 K CB 1.626 34.148 32.500 0.036 0.000 1.292 43 K HN 0.413 nan 8.250 nan 0.000 0.470 44 A N 0.868 123.715 122.820 0.046 0.000 2.296 44 A HA 0.386 4.705 4.320 -0.001 0.000 0.264 44 A C -0.077 177.550 177.584 0.070 0.000 1.097 44 A CA -0.481 51.589 52.037 0.054 0.000 0.811 44 A CB -0.061 18.974 19.000 0.057 0.000 1.072 44 A HN 0.570 nan 8.150 nan 0.000 0.495 45 L N 0.364 121.639 121.223 0.087 0.000 2.461 45 L HA 0.307 4.647 4.340 -0.001 0.000 0.272 45 L C 0.638 177.592 176.870 0.140 0.000 1.197 45 L CA 0.297 55.212 54.840 0.125 0.000 0.836 45 L CB 0.379 42.529 42.059 0.152 0.000 1.105 45 L HN 0.842 nan 8.230 nan 0.000 0.477 46 E N 2.072 122.360 120.200 0.146 0.000 2.260 46 E HA 0.131 4.481 4.350 -0.001 0.000 0.266 46 E C -1.529 175.197 176.600 0.210 0.000 0.887 46 E CA -0.801 55.699 56.400 0.166 0.000 0.777 46 E CB 1.124 30.885 29.700 0.102 0.000 1.205 46 E HN 0.471 nan 8.360 nan 0.000 0.414 47 W N 6.225 127.581 121.300 0.094 0.000 2.216 47 W HA 0.122 4.781 4.660 -0.001 0.000 0.326 47 W C -0.503 176.090 176.519 0.123 0.000 1.319 47 W CA -0.098 57.308 57.345 0.101 0.000 1.213 47 W CB 0.679 30.225 29.460 0.143 0.000 1.171 47 W HN 0.639 nan 8.180 nan 0.000 0.557 48 L N 4.612 125.456 121.223 -0.631 0.000 2.435 48 L HA 0.566 4.905 4.340 -0.001 0.000 0.195 48 L C 0.848 177.111 176.870 -1.012 0.000 1.072 48 L CA 1.227 55.736 54.840 -0.551 0.000 0.833 48 L CB -1.166 40.779 42.059 -0.190 0.000 1.081 48 L HN 0.595 nan 8.230 nan 0.000 0.485 49 A N -1.077 121.006 122.820 -1.228 0.000 2.522 49 A HA 0.577 4.896 4.320 -0.001 0.000 0.291 49 A C -1.994 175.445 177.584 -0.243 0.000 1.039 49 A CA -0.121 51.406 52.037 -0.850 0.000 0.643 49 A CB 0.865 19.697 19.000 -0.281 0.000 1.310 49 A HN 0.204 nan 8.150 nan 0.000 0.436 50 D N -0.869 119.559 120.400 0.048 0.000 2.599 50 D HA 0.679 5.318 4.640 -0.001 0.000 0.252 50 D C -1.084 175.289 176.300 0.121 0.000 1.232 50 D CA -0.230 53.913 54.000 0.238 0.000 0.819 50 D CB 1.214 42.318 40.800 0.506 0.000 1.401 50 D HN 0.989 nan 8.370 nan 0.000 0.429 51 I N 0.316 121.004 120.570 0.196 0.000 2.569 51 I HA 0.497 4.667 4.170 -0.001 0.000 0.290 51 I C -1.337 174.985 176.117 0.341 0.000 1.088 51 I CA -0.734 60.658 61.300 0.153 0.000 1.047 51 I CB 0.994 39.061 38.000 0.112 0.000 1.237 51 I HN 0.367 nan 8.210 nan 0.000 0.421 52 W N 5.989 127.265 121.300 -0.040 0.000 2.298 52 W HA 0.269 4.928 4.660 -0.001 0.000 0.358 52 W C 0.787 177.285 176.519 -0.035 0.000 1.241 52 W CA -0.951 56.375 57.345 -0.032 0.000 1.385 52 W CB 0.156 29.427 29.460 -0.315 0.000 1.225 52 W HN 0.714 nan 8.180 nan 0.000 0.654 53 W N 0.909 122.311 121.300 0.170 0.000 2.364 53 W HA -0.216 4.443 4.660 -0.001 0.000 0.281 53 W C 1.149 177.741 176.519 0.120 0.000 1.219 53 W CA 1.716 59.114 57.345 0.088 0.000 1.220 53 W CB -0.720 28.747 29.460 0.011 0.000 1.127 53 W HN 0.266 nan 8.180 nan 0.000 0.556 54 D N -0.400 119.551 120.400 -0.748 0.000 2.325 54 D HA -0.029 4.610 4.640 -0.001 0.000 0.225 54 D C 0.440 176.600 176.300 -0.234 0.000 1.096 54 D CA 0.757 54.441 54.000 -0.526 0.000 0.844 54 D CB -0.714 39.631 40.800 -0.758 0.000 0.925 54 D HN 0.298 nan 8.370 nan 0.000 0.513 55 D N -0.696 119.629 120.400 -0.124 0.000 3.006 55 D HA -0.205 4.434 4.640 -0.001 0.000 0.205 55 D C -0.240 175.993 176.300 -0.112 0.000 1.075 55 D CA 0.766 54.728 54.000 -0.062 0.000 1.000 55 D CB -1.013 39.765 40.800 -0.037 0.000 1.097 55 D HN 0.403 nan 8.370 nan 0.000 0.426 56 K N 0.951 121.231 120.400 -0.199 0.000 2.368 56 K HA 0.170 4.490 4.320 -0.001 0.000 0.282 56 K C -0.289 176.122 176.600 -0.315 0.000 1.035 56 K CA 0.199 56.291 56.287 -0.325 0.000 0.973 56 K CB 0.465 32.600 32.500 -0.608 0.000 0.957 56 K HN 0.041 nan 8.250 nan 0.000 0.474 57 K N 2.847 123.077 120.400 -0.283 0.000 2.207 57 K HA 0.246 4.565 4.320 -0.001 0.000 0.255 57 K C -1.106 175.244 176.600 -0.418 0.000 0.941 57 K CA -0.937 55.149 56.287 -0.336 0.000 0.825 57 K CB 1.522 33.846 32.500 -0.292 0.000 1.119 57 K HN 0.473 nan 8.250 nan 0.000 0.430 58 D N 1.138 121.273 120.400 -0.442 0.000 2.738 58 D HA 0.393 5.033 4.640 -0.001 0.000 0.237 58 D C -1.564 174.577 176.300 -0.265 0.000 1.123 58 D CA -0.376 53.514 54.000 -0.182 0.000 0.856 58 D CB 1.044 41.903 40.800 0.099 0.000 1.552 58 D HN 0.290 nan 8.370 nan 0.000 0.480 59 Y N 0.584 121.016 120.300 0.220 0.000 2.524 59 Y HA 0.296 4.846 4.550 -0.001 0.000 0.347 59 Y C 0.595 176.615 175.900 0.200 0.000 1.005 59 Y CA -1.108 57.021 58.100 0.049 0.000 1.025 59 Y CB 1.379 39.841 38.460 0.003 0.000 1.275 59 Y HN 0.243 nan 8.280 nan 0.000 0.460 60 N N 3.342 122.164 118.700 0.203 0.000 2.468 60 N HA 0.059 4.799 4.740 -0.001 0.000 0.265 60 N C -2.087 173.559 175.510 0.226 0.000 1.199 60 N CA -1.147 52.099 53.050 0.328 0.000 0.928 60 N CB 1.413 40.001 38.487 0.167 0.000 1.059 60 N HN 0.351 nan 8.380 nan 0.000 0.467 61 P HA -0.091 nan 4.420 nan 0.000 0.215 61 P C 1.105 178.457 177.300 0.087 0.000 1.153 61 P CA 1.352 64.533 63.100 0.135 0.000 0.853 61 P CB 0.225 32.000 31.700 0.125 0.000 0.788 62 S N -1.000 114.756 115.700 0.093 0.000 2.400 62 S HA -0.100 4.370 4.470 -0.001 0.000 0.232 62 S C 1.437 176.061 174.600 0.040 0.000 1.025 62 S CA 1.118 59.356 58.200 0.064 0.000 0.993 62 S CB -0.598 62.646 63.200 0.074 0.000 0.808 62 S HN 0.043 nan 8.310 nan 0.000 0.478 63 L N 0.624 121.871 121.223 0.040 0.000 2.701 63 L HA 0.353 4.692 4.340 -0.001 0.000 0.238 63 L C 1.823 178.665 176.870 -0.047 0.000 1.106 63 L CA 0.416 55.258 54.840 0.002 0.000 0.898 63 L CB -0.874 41.189 42.059 0.006 0.000 1.188 63 L HN 0.138 nan 8.230 nan 0.000 0.508 64 K N 0.793 121.170 120.400 -0.038 0.000 2.117 64 K HA -0.311 4.008 4.320 -0.001 0.000 0.215 64 K C 2.134 178.583 176.600 -0.252 0.000 1.053 64 K CA 2.421 58.612 56.287 -0.160 0.000 0.935 64 K CB 0.029 32.484 32.500 -0.075 0.000 0.719 64 K HN 0.441 nan 8.250 nan 0.000 0.460 65 S N 0.255 115.870 115.700 -0.143 0.000 2.402 65 S HA -0.190 4.280 4.470 -0.001 0.000 0.233 65 S C 1.720 176.235 174.600 -0.141 0.000 1.030 65 S CA 1.441 59.563 58.200 -0.129 0.000 1.003 65 S CB -0.375 62.780 63.200 -0.074 0.000 0.813 65 S HN 0.442 nan 8.310 nan 0.000 0.477 66 R N -0.191 120.230 120.500 -0.131 0.000 2.312 66 R HA 0.366 4.706 4.340 -0.001 0.000 0.205 66 R C -0.797 175.413 176.300 -0.149 0.000 0.904 66 R CA -0.173 55.856 56.100 -0.118 0.000 1.052 66 R CB 0.024 30.277 30.300 -0.078 0.000 1.014 66 R HN 0.266 nan 8.270 nan 0.000 0.503 67 L N 0.603 121.697 121.223 -0.216 0.000 2.322 67 L HA 0.388 4.727 4.340 -0.001 0.000 0.279 67 L C -0.144 176.562 176.870 -0.275 0.000 1.036 67 L CA 0.035 54.746 54.840 -0.215 0.000 0.807 67 L CB 1.953 43.928 42.059 -0.140 0.000 1.226 67 L HN -0.134 nan 8.230 nan 0.000 0.433 68 T N 3.990 118.499 114.554 -0.075 0.000 3.031 68 T HA 0.537 4.886 4.350 -0.001 0.000 0.305 68 T C -0.633 174.142 174.700 0.125 0.000 0.985 68 T CA -0.240 61.882 62.100 0.037 0.000 1.008 68 T CB 1.281 70.134 68.868 -0.026 0.000 1.005 68 T HN 0.412 nan 8.240 nan 0.000 0.444 69 I N 3.421 124.153 120.570 0.269 0.000 2.493 69 I HA 0.768 4.937 4.170 -0.001 0.000 0.298 69 I C -0.322 175.872 176.117 0.129 0.000 0.998 69 I CA -0.081 61.313 61.300 0.156 0.000 1.137 69 I CB 1.158 39.229 38.000 0.119 0.000 1.310 69 I HN 0.811 nan 8.210 nan 0.000 0.445 70 S N 5.970 121.747 115.700 0.129 0.000 2.596 70 S HA 0.671 5.140 4.470 -0.001 0.000 0.270 70 S C -1.279 173.407 174.600 0.142 0.000 1.155 70 S CA -0.988 57.279 58.200 0.111 0.000 0.827 70 S CB 2.011 65.260 63.200 0.082 0.000 1.130 70 S HN 0.754 nan 8.310 nan 0.000 0.467 71 K N -0.234 120.243 120.400 0.129 0.000 2.480 71 K HA 0.725 5.044 4.320 -0.001 0.000 0.258 71 K C -2.028 174.646 176.600 0.124 0.000 0.990 71 K CA -0.779 55.603 56.287 0.159 0.000 0.857 71 K CB 2.023 34.634 32.500 0.185 0.000 1.384 71 K HN 0.503 nan 8.250 nan 0.000 0.446 72 D N 1.311 121.788 120.400 0.129 0.000 2.364 72 D HA 0.152 4.791 4.640 -0.001 0.000 0.251 72 D C -0.020 176.333 176.300 0.088 0.000 1.282 72 D CA -0.325 53.727 54.000 0.086 0.000 0.927 72 D CB 1.416 42.248 40.800 0.054 0.000 1.267 72 D HN 0.632 nan 8.370 nan 0.000 0.531 73 T N 0.250 114.876 114.554 0.120 0.000 2.737 73 T HA -0.170 4.179 4.350 -0.001 0.000 0.269 73 T C 1.909 176.645 174.700 0.060 0.000 1.040 73 T CA 1.767 63.949 62.100 0.137 0.000 1.142 73 T CB 0.031 68.985 68.868 0.144 0.000 0.861 73 T HN 0.360 nan 8.240 nan 0.000 0.456 74 S N 2.015 117.740 115.700 0.042 0.000 2.383 74 S HA -0.032 4.438 4.470 -0.001 0.000 0.229 74 S C 2.224 176.814 174.600 -0.017 0.000 1.030 74 S CA 0.978 59.187 58.200 0.016 0.000 1.002 74 S CB -0.386 62.825 63.200 0.018 0.000 0.829 74 S HN 0.656 nan 8.310 nan 0.000 0.467 75 A N 0.456 123.258 122.820 -0.030 0.000 2.348 75 A HA 0.392 4.711 4.320 -0.001 0.000 0.224 75 A C 0.454 177.932 177.584 -0.177 0.000 1.227 75 A CA -0.342 51.652 52.037 -0.072 0.000 0.885 75 A CB -0.235 18.741 19.000 -0.040 0.000 0.933 75 A HN 0.299 nan 8.150 nan 0.000 0.506 76 N N 0.144 118.702 118.700 -0.237 0.000 2.725 76 N HA -0.172 4.567 4.740 -0.001 0.000 0.251 76 N C -0.212 174.761 175.510 -0.894 0.000 1.031 76 N CA 1.584 54.207 53.050 -0.711 0.000 0.720 76 N CB -1.314 36.727 38.487 -0.743 0.000 0.930 76 N HN 0.954 nan 8.380 nan 0.000 0.543 77 Q N -2.497 117.160 119.800 -0.239 0.000 2.377 77 Q HA 0.723 5.062 4.340 -0.001 0.000 0.279 77 Q C -1.436 174.714 176.000 0.250 0.000 1.049 77 Q CA -0.966 54.850 55.803 0.022 0.000 0.825 77 Q CB 1.916 30.653 28.738 -0.002 0.000 1.401 77 Q HN -0.046 nan 8.270 nan 0.000 0.404 78 V N 1.685 121.799 119.914 0.333 0.000 2.628 78 V HA 0.610 4.730 4.120 -0.001 0.000 0.306 78 V C -0.634 175.699 176.094 0.398 0.000 1.045 78 V CA -0.679 61.828 62.300 0.345 0.000 0.905 78 V CB 1.931 33.955 31.823 0.335 0.000 0.997 78 V HN 0.697 nan 8.190 nan 0.000 0.436 79 V N 5.103 125.203 119.914 0.310 0.000 2.680 79 V HA 0.562 4.682 4.120 -0.001 0.000 0.309 79 V C -0.399 175.740 176.094 0.074 0.000 1.052 79 V CA -0.520 61.900 62.300 0.200 0.000 0.908 79 V CB 1.975 33.851 31.823 0.089 0.000 1.001 79 V HN 0.649 nan 8.190 nan 0.000 0.431 80 L N 3.339 124.428 121.223 -0.224 0.000 2.257 80 L HA 0.841 5.180 4.340 -0.001 0.000 0.257 80 L C -0.456 176.195 176.870 -0.366 0.000 1.033 80 L CA -0.412 54.160 54.840 -0.446 0.000 0.835 80 L CB 2.872 44.215 42.059 -1.193 0.000 1.398 80 L HN 0.852 nan 8.230 nan 0.000 0.429 81 T N -0.063 114.432 114.554 -0.098 0.000 3.103 81 T HA 0.541 4.890 4.350 -0.001 0.000 0.352 81 T C -0.748 173.917 174.700 -0.058 0.000 1.048 81 T CA -0.630 61.424 62.100 -0.077 0.000 1.175 81 T CB 0.478 69.302 68.868 -0.072 0.000 1.029 81 T HN 0.292 nan 8.240 nan 0.000 0.498 82 M N 2.580 122.164 119.600 -0.027 0.000 2.386 82 M HA 0.572 5.052 4.480 -0.001 0.000 0.293 82 M C -1.230 175.073 176.300 0.005 0.000 1.120 82 M CA -0.576 54.715 55.300 -0.014 0.000 0.909 82 M CB 2.023 34.608 32.600 -0.024 0.000 1.661 82 M HN 0.757 nan 8.290 nan 0.000 0.452 83 D N 2.576 122.987 120.400 0.019 0.000 2.419 83 D HA 0.570 5.209 4.640 -0.001 0.000 0.234 83 D C -1.988 174.338 176.300 0.043 0.000 1.014 83 D CA -1.535 52.481 54.000 0.027 0.000 0.919 83 D CB 2.815 43.630 40.800 0.025 0.000 1.366 83 D HN 0.174 nan 8.370 nan 0.000 0.490 84 P HA -0.123 nan 4.420 nan 0.000 0.216 84 P C 0.650 177.987 177.300 0.063 0.000 1.150 84 P CA 1.431 64.567 63.100 0.060 0.000 0.843 84 P CB 0.083 31.815 31.700 0.053 0.000 0.787 85 A N -0.656 122.195 122.820 0.052 0.000 2.216 85 A HA -0.153 4.166 4.320 -0.001 0.000 0.214 85 A C 1.566 179.187 177.584 0.061 0.000 1.160 85 A CA 1.402 53.470 52.037 0.051 0.000 0.725 85 A CB -0.964 18.061 19.000 0.041 0.000 0.784 85 A HN 0.123 nan 8.150 nan 0.000 0.472 86 D N -0.271 120.176 120.400 0.077 0.000 2.340 86 D HA 0.022 4.662 4.640 -0.001 0.000 0.220 86 D C -0.007 176.392 176.300 0.164 0.000 1.039 86 D CA 0.400 54.473 54.000 0.121 0.000 0.866 86 D CB -0.081 40.792 40.800 0.122 0.000 0.913 86 D HN 0.187 nan 8.370 nan 0.000 0.523 87 T N 1.579 116.203 114.554 0.116 0.000 2.829 87 T HA 0.411 4.760 4.350 -0.001 0.000 0.293 87 T C 0.257 175.011 174.700 0.089 0.000 0.970 87 T CA 0.096 62.268 62.100 0.120 0.000 1.168 87 T CB 0.798 69.726 68.868 0.099 0.000 0.911 87 T HN 0.166 nan 8.240 nan 0.000 0.535 88 A N 3.335 126.221 122.820 0.109 0.000 2.456 88 A HA 0.633 4.952 4.320 -0.001 0.000 0.294 88 A C -0.469 177.095 177.584 -0.035 0.000 1.057 88 A CA -0.981 51.031 52.037 -0.041 0.000 0.623 88 A CB 0.809 19.655 19.000 -0.258 0.000 1.338 88 A HN 0.531 nan 8.150 nan 0.000 0.464 89 T N 1.298 115.756 114.554 -0.160 0.000 2.767 89 T HA 0.595 4.945 4.350 -0.001 0.000 0.288 89 T C -1.382 173.099 174.700 -0.365 0.000 0.963 89 T CA 0.488 62.470 62.100 -0.196 0.000 1.019 89 T CB -0.044 68.663 68.868 -0.269 0.000 0.923 89 T HN 0.328 nan 8.240 nan 0.000 0.468 90 Y N 2.421 122.600 120.300 -0.201 0.000 2.341 90 Y HA 0.522 5.072 4.550 -0.001 0.000 0.337 90 Y C -0.356 175.539 175.900 -0.009 0.000 1.014 90 Y CA -1.019 57.078 58.100 -0.005 0.000 1.111 90 Y CB 0.960 39.473 38.460 0.089 0.000 1.194 90 Y HN 0.588 nan 8.280 nan 0.000 0.462 91 Y N 1.541 122.069 120.300 0.379 0.000 2.485 91 Y HA 0.611 5.160 4.550 -0.001 0.000 0.345 91 Y C -0.033 175.852 175.900 -0.025 0.000 0.998 91 Y CA -1.275 56.968 58.100 0.238 0.000 1.059 91 Y CB 1.576 40.242 38.460 0.343 0.000 1.234 91 Y HN 0.703 nan 8.280 nan 0.000 0.461 92 c N 0.577 119.054 118.600 -0.205 0.000 2.493 92 c HA 1.034 5.603 4.570 -0.001 0.000 0.326 92 c C -0.284 173.525 174.090 -0.468 0.000 1.200 92 c CA -0.789 55.082 56.329 -0.764 0.000 1.739 92 c CB 0.489 42.169 42.510 -1.383 0.000 2.300 92 c HN 1.046 nan 8.230 nan 0.000 0.500 93 A N 2.570 125.052 122.820 -0.562 0.000 2.572 93 A HA 0.862 5.182 4.320 -0.001 0.000 0.295 93 A C -0.811 176.604 177.584 -0.282 0.000 1.072 93 A CA -0.553 51.165 52.037 -0.532 0.000 0.691 93 A CB 1.417 19.676 19.000 -1.235 0.000 1.291 93 A HN 0.992 nan 8.150 nan 0.000 0.404 94 R N 1.047 121.425 120.500 -0.203 0.000 2.404 94 R HA 0.703 5.042 4.340 -0.001 0.000 0.291 94 R C -0.960 175.279 176.300 -0.101 0.000 1.025 94 R CA 0.167 56.172 56.100 -0.159 0.000 0.991 94 R CB 1.107 31.309 30.300 -0.164 0.000 1.053 94 R HN 0.743 nan 8.270 nan 0.000 0.479 95 S N 3.344 118.971 115.700 -0.122 0.000 2.599 95 S HA 0.565 5.035 4.470 -0.001 0.000 0.287 95 S C -0.605 173.874 174.600 -0.203 0.000 1.105 95 S CA -0.719 57.373 58.200 -0.179 0.000 0.899 95 S CB 1.935 65.007 63.200 -0.214 0.000 1.100 95 S HN 0.584 nan 8.310 nan 0.000 0.482 96 M N 2.869 122.333 119.600 -0.227 0.000 2.022 96 M HA 0.393 4.872 4.480 -0.001 0.000 0.298 96 M C -1.006 175.125 176.300 -0.281 0.000 0.909 96 M CA -0.583 54.563 55.300 -0.257 0.000 0.914 96 M CB 0.906 33.378 32.600 -0.212 0.000 1.486 96 M HN 0.416 nan 8.290 nan 0.000 0.415 97 I N 3.096 123.446 120.570 -0.367 0.000 2.826 97 I HA -0.078 4.091 4.170 -0.001 0.000 0.295 97 I C 1.498 177.452 176.117 -0.271 0.000 1.213 97 I CA 1.364 62.441 61.300 -0.371 0.000 1.436 97 I CB -0.616 37.010 38.000 -0.623 0.000 1.348 97 I HN 1.049 nan 8.210 nan 0.000 0.570 98 T N 1.503 115.948 114.554 -0.182 0.000 6.412 98 T HA -0.224 4.125 4.350 -0.001 0.000 0.279 98 T C 0.714 175.339 174.700 -0.125 0.000 2.177 98 T CA 1.309 63.334 62.100 -0.125 0.000 3.599 98 T CB -1.428 67.375 68.868 -0.109 0.000 1.259 98 T HN 0.670 nan 8.240 nan 0.000 1.146 99 N N 0.626 119.236 118.700 -0.150 0.000 3.046 99 N HA 0.316 5.055 4.740 -0.001 0.000 0.240 99 N C 0.602 176.034 175.510 -0.129 0.000 1.017 99 N CA 0.420 53.391 53.050 -0.132 0.000 1.126 99 N CB -0.235 38.167 38.487 -0.141 0.000 1.642 99 N HN 0.553 nan 8.380 nan 0.000 0.548 100 F N 3.836 123.704 119.950 -0.137 0.000 2.094 100 F HA -0.182 4.345 4.527 -0.001 0.000 0.129 100 F C 1.183 177.002 175.800 0.030 0.000 1.141 100 F CA 0.042 57.891 58.000 -0.251 0.000 0.682 100 F CB -0.843 37.889 39.000 -0.447 0.000 0.554 100 F HN 0.241 nan 8.300 nan 0.000 0.736 101 D N -0.643 119.819 120.400 0.104 0.000 2.289 101 D HA 0.004 4.643 4.640 -0.001 0.000 0.207 101 D C 0.386 176.806 176.300 0.201 0.000 0.966 101 D CA 0.650 54.733 54.000 0.138 0.000 0.868 101 D CB 0.161 40.981 40.800 0.033 0.000 0.943 101 D HN 0.239 nan 8.370 nan 0.000 0.514 102 V N 0.459 120.475 119.914 0.170 0.000 2.623 102 V HA 0.383 4.502 4.120 -0.001 0.000 0.304 102 V C -1.321 174.889 176.094 0.193 0.000 1.054 102 V CA -1.047 61.375 62.300 0.204 0.000 0.882 102 V CB 1.613 33.487 31.823 0.084 0.000 1.002 102 V HN 0.010 nan 8.190 nan 0.000 0.424 103 W N 1.721 123.017 121.300 -0.006 0.000 2.719 103 W HA 0.800 5.459 4.660 -0.001 0.000 0.352 103 W C 0.751 177.279 176.519 0.015 0.000 1.085 103 W CA -0.554 56.777 57.345 -0.024 0.000 1.187 103 W CB 1.456 30.860 29.460 -0.094 0.000 1.417 103 W HN 0.789 nan 8.180 nan 0.000 0.557 104 G N 0.136 109.110 108.800 0.291 0.000 2.588 104 G HA2 0.439 4.398 3.960 -0.001 0.000 0.278 104 G HA3 0.439 4.398 3.960 -0.001 0.000 0.278 104 G C 0.591 175.679 174.900 0.314 0.000 1.307 104 G CA -0.059 45.176 45.100 0.226 0.000 1.016 104 G HN 0.684 nan 8.290 nan 0.000 0.503 105 A N -1.497 121.462 122.820 0.231 0.000 2.067 105 A HA 0.527 4.846 4.320 -0.001 0.000 0.217 105 A C 1.465 179.219 177.584 0.284 0.000 1.156 105 A CA 1.498 53.671 52.037 0.226 0.000 0.683 105 A CB -0.813 18.262 19.000 0.125 0.000 0.808 105 A HN 2.552 nan 8.150 nan 0.000 0.455 106 G N -2.259 106.664 108.800 0.204 0.000 2.788 106 G HA2 0.195 4.154 3.960 -0.001 0.000 0.686 106 G HA3 0.195 4.154 3.960 -0.001 0.000 0.686 106 G C -0.378 174.466 174.900 -0.094 0.000 1.147 106 G CA -0.145 44.860 45.100 -0.158 0.000 0.755 106 G HN 0.927 nan 8.290 nan 0.000 0.634 107 T N 0.983 115.494 114.554 -0.071 0.000 2.861 107 T HA 0.719 5.068 4.350 -0.001 0.000 0.287 107 T C 0.498 175.201 174.700 0.005 0.000 1.003 107 T CA 0.346 62.442 62.100 -0.006 0.000 0.977 107 T CB 1.072 69.968 68.868 0.046 0.000 0.996 107 T HN 0.946 nan 8.240 nan 0.000 0.448 108 T N 3.970 118.515 114.554 -0.015 0.000 2.794 108 T HA 0.511 4.861 4.350 -0.001 0.000 0.296 108 T C -0.336 174.374 174.700 0.018 0.000 0.949 108 T CA -0.433 61.668 62.100 0.001 0.000 1.101 108 T CB 0.734 69.579 68.868 -0.039 0.000 0.905 108 T HN 0.442 nan 8.240 nan 0.000 0.516 109 V N 3.794 123.758 119.914 0.084 0.000 2.487 109 V HA 0.480 4.599 4.120 -0.001 0.000 0.298 109 V C 0.138 176.271 176.094 0.064 0.000 1.028 109 V CA -0.771 61.557 62.300 0.047 0.000 0.860 109 V CB 2.109 33.937 31.823 0.008 0.000 0.991 109 V HN 0.943 nan 8.190 nan 0.000 0.427 110 T N 4.020 118.583 114.554 0.015 0.000 2.792 110 T HA 0.487 4.836 4.350 -0.001 0.000 0.280 110 T C -0.355 174.382 174.700 0.062 0.000 0.990 110 T CA -0.364 61.757 62.100 0.036 0.000 0.960 110 T CB 1.657 70.502 68.868 -0.038 0.000 0.939 110 T HN 0.339 nan 8.240 nan 0.000 0.439 111 V N 3.566 123.534 119.914 0.090 0.000 2.320 111 V HA 0.648 4.767 4.120 -0.001 0.000 0.265 111 V C 0.208 176.377 176.094 0.125 0.000 1.048 111 V CA -0.242 62.109 62.300 0.085 0.000 0.865 111 V CB 0.667 32.530 31.823 0.067 0.000 1.043 111 V HN 0.903 nan 8.190 nan 0.000 0.474 112 S N 2.865 118.656 115.700 0.152 0.000 2.570 112 S HA 0.438 4.907 4.470 -0.001 0.000 0.270 112 S C 0.742 175.422 174.600 0.133 0.000 1.149 112 S CA -0.262 58.049 58.200 0.185 0.000 0.837 112 S CB 2.393 65.826 63.200 0.388 0.000 1.124 112 S HN 0.533 nan 8.310 nan 0.000 0.465 113 S N 1.408 117.152 115.700 0.073 0.000 2.501 113 S HA 0.329 4.798 4.470 -0.001 0.000 0.220 113 S C 0.873 175.480 174.600 0.013 0.000 0.997 113 S CA 0.340 58.561 58.200 0.034 0.000 0.919 113 S CB -0.112 63.091 63.200 0.006 0.000 0.778 113 S HN 0.919 nan 8.310 nan 0.000 0.523 114 A N 2.317 125.121 122.820 -0.026 0.000 2.366 114 A HA 0.552 4.871 4.320 -0.001 0.000 0.249 114 A C 0.684 178.288 177.584 0.033 0.000 1.084 114 A CA -0.378 51.574 52.037 -0.141 0.000 0.794 114 A CB 0.208 18.868 19.000 -0.568 0.000 1.034 114 A HN 0.387 nan 8.150 nan 0.000 0.491 115 S N 0.668 116.383 115.700 0.024 0.000 2.672 115 S HA 0.529 4.998 4.470 -0.001 0.000 0.276 115 S C 0.219 174.975 174.600 0.259 0.000 1.207 115 S CA -0.224 58.052 58.200 0.127 0.000 1.002 115 S CB 0.659 63.900 63.200 0.069 0.000 0.998 115 S HN 0.744 nan 8.310 nan 0.000 0.542 116 T N 2.272 116.975 114.554 0.250 0.000 2.916 116 T HA 0.290 4.639 4.350 -0.001 0.000 0.303 116 T C -0.113 174.744 174.700 0.261 0.000 1.025 116 T CA 0.033 62.307 62.100 0.290 0.000 1.142 116 T CB 0.071 69.044 68.868 0.176 0.000 0.947 116 T HN 0.666 nan 8.240 nan 0.000 0.544 117 K N 1.450 122.055 120.400 0.341 0.000 2.553 117 K HA 0.526 4.845 4.320 -0.001 0.000 0.250 117 K C -0.036 176.730 176.600 0.277 0.000 0.953 117 K CA -0.688 55.751 56.287 0.253 0.000 0.800 117 K CB 1.494 34.114 32.500 0.200 0.000 1.243 117 K HN 0.757 nan 8.250 nan 0.000 0.435 118 G N 3.717 112.639 108.800 0.204 0.000 2.539 118 G HA2 0.367 4.326 3.960 -0.001 0.000 0.258 118 G HA3 0.367 4.326 3.960 -0.001 0.000 0.258 118 G C -2.401 172.528 174.900 0.049 0.000 1.202 118 G CA -1.011 44.183 45.100 0.157 0.000 0.851 118 G HN 0.443 nan 8.290 nan 0.000 0.556 119 P HA 0.289 nan 4.420 nan 0.000 0.276 119 P C -0.512 176.751 177.300 -0.062 0.000 1.252 119 P CA -0.374 62.721 63.100 -0.009 0.000 0.802 119 P CB 1.579 33.207 31.700 -0.120 0.000 1.035 120 S N -0.207 115.438 115.700 -0.092 0.000 2.537 120 S HA 0.525 4.994 4.470 -0.001 0.000 0.301 120 S C -0.374 173.934 174.600 -0.486 0.000 1.092 120 S CA -0.612 57.411 58.200 -0.295 0.000 1.048 120 S CB 1.183 64.224 63.200 -0.266 0.000 1.053 120 S HN 0.234 nan 8.310 nan 0.000 0.501 121 V N 3.311 122.827 119.914 -0.664 0.000 2.588 121 V HA 0.612 4.731 4.120 -0.001 0.000 0.304 121 V C -1.394 174.291 176.094 -0.682 0.000 1.042 121 V CA -0.616 61.376 62.300 -0.514 0.000 0.877 121 V CB 1.039 32.706 31.823 -0.260 0.000 0.996 121 V HN 0.770 nan 8.190 nan 0.000 0.425 122 F N 5.063 125.037 119.950 0.040 0.000 2.563 122 F HA 0.687 5.213 4.527 -0.001 0.000 0.316 122 F C -2.306 173.533 175.800 0.064 0.000 1.076 122 F CA -2.710 55.318 58.000 0.047 0.000 0.921 122 F CB 2.255 41.283 39.000 0.047 0.000 1.209 122 F HN 0.268 nan 8.300 nan 0.000 0.462 123 P HA 0.267 nan 4.420 nan 0.000 0.278 123 P C -0.914 176.498 177.300 0.187 0.000 1.238 123 P CA -0.193 63.026 63.100 0.199 0.000 0.794 123 P CB 1.502 33.302 31.700 0.166 0.000 0.955 124 L N 2.092 123.425 121.223 0.183 0.000 2.426 124 L HA 0.399 4.739 4.340 -0.001 0.000 0.255 124 L C 0.891 177.829 176.870 0.113 0.000 1.080 124 L CA -0.847 54.077 54.840 0.140 0.000 0.960 124 L CB 0.588 42.738 42.059 0.151 0.000 1.326 124 L HN 0.388 nan 8.230 nan 0.000 0.441 125 A N 4.508 127.385 122.820 0.096 0.000 2.498 125 A HA 0.361 4.680 4.320 -0.001 0.000 0.239 125 A C -2.025 175.586 177.584 0.046 0.000 1.068 125 A CA -0.748 51.335 52.037 0.077 0.000 0.766 125 A CB -0.414 18.630 19.000 0.073 0.000 1.003 125 A HN 0.403 nan 8.150 nan 0.000 0.497 126 P HA 0.036 nan 4.420 nan 0.000 0.271 126 P C 0.625 177.934 177.300 0.014 0.000 1.233 126 P CA 0.222 63.324 63.100 0.002 0.000 0.764 126 P CB 1.297 32.990 31.700 -0.013 0.000 0.825 127 S N 2.257 117.963 115.700 0.009 0.000 2.474 127 S HA -0.036 4.433 4.470 -0.001 0.000 0.235 127 S C 0.917 175.525 174.600 0.012 0.000 0.997 127 S CA 0.523 58.730 58.200 0.013 0.000 0.949 127 S CB -0.228 62.977 63.200 0.008 0.000 0.766 127 S HN 0.497 nan 8.310 nan 0.000 0.517 128 S N -0.296 115.408 115.700 0.007 0.000 2.632 128 S HA 0.797 5.266 4.470 -0.001 0.000 0.267 128 S C 0.949 175.561 174.600 0.020 0.000 1.193 128 S CA -0.225 57.981 58.200 0.010 0.000 1.003 128 S CB 1.337 64.538 63.200 0.002 0.000 1.073 128 S HN 0.701 nan 8.310 nan 0.000 0.553 129 A N -1.098 121.735 122.820 0.022 0.000 1.459 129 A HA 0.612 4.931 4.320 -0.001 0.000 0.204 129 A C 0.505 178.106 177.584 0.028 0.000 1.955 129 A CA 0.514 52.568 52.037 0.029 0.000 1.576 129 A CB -0.966 18.051 19.000 0.028 0.000 1.510 129 A HN 0.919 nan 8.150 nan 0.000 0.301 130 A N 0.125 122.959 122.820 0.023 0.000 2.259 130 A HA 0.756 5.075 4.320 -0.001 0.000 0.278 130 A C 1.387 178.983 177.584 0.020 0.000 1.107 130 A CA 0.614 52.664 52.037 0.020 0.000 0.828 130 A CB 0.167 19.177 19.000 0.017 0.000 1.111 130 A HN 1.568 nan 8.150 nan 0.000 0.498 131 A N 0.518 123.350 122.820 0.018 0.000 1.849 131 A HA 0.462 4.781 4.320 -0.001 0.000 0.214 131 A C 1.642 179.234 177.584 0.013 0.000 1.269 131 A CA 1.035 53.083 52.037 0.018 0.000 0.605 131 A CB -1.270 17.740 19.000 0.017 0.000 0.937 131 A HN 2.056 nan 8.150 nan 0.000 0.461 132 A N -0.075 122.751 122.820 0.011 0.000 2.594 132 A HA 0.428 4.747 4.320 -0.001 0.000 0.291 132 A C 0.846 178.434 177.584 0.007 0.000 1.374 132 A CA 0.656 52.698 52.037 0.008 0.000 1.025 132 A CB -1.292 17.713 19.000 0.008 0.000 1.072 132 A HN 1.502 nan 8.150 nan 0.000 0.555 133 G N 0.488 109.291 108.800 0.005 0.000 4.417 133 G HA2 0.513 4.472 3.960 -0.001 0.000 0.221 133 G HA3 0.513 4.472 3.960 -0.001 0.000 0.221 133 G C 0.963 175.863 174.900 0.000 0.000 1.003 133 G CA 1.134 46.236 45.100 0.003 0.000 0.832 133 G HN 2.058 nan 8.290 nan 0.000 0.356 134 G N 0.388 109.188 108.800 0.000 0.000 2.889 134 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.308 134 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.308 134 G C 0.205 175.100 174.900 -0.008 0.000 1.248 134 G CA 0.777 45.876 45.100 -0.003 0.000 0.982 134 G HN 1.185 nan 8.290 nan 0.000 0.571 135 T N 1.159 115.705 114.554 -0.013 0.000 2.876 135 T HA 0.768 5.117 4.350 -0.001 0.000 0.289 135 T C -0.027 174.653 174.700 -0.033 0.000 1.014 135 T CA 0.600 62.684 62.100 -0.026 0.000 0.986 135 T CB 1.770 70.621 68.868 -0.028 0.000 1.021 135 T HN 1.690 nan 8.240 nan 0.000 0.458 136 A N 1.774 124.561 122.820 -0.054 0.000 2.374 136 A HA 0.931 5.250 4.320 -0.001 0.000 0.317 136 A C -0.474 177.048 177.584 -0.104 0.000 1.094 136 A CA -0.851 51.148 52.037 -0.064 0.000 0.765 136 A CB 1.199 20.164 19.000 -0.059 0.000 1.268 136 A HN 1.044 nan 8.150 nan 0.000 0.438 137 A N 1.072 123.841 122.820 -0.084 0.000 2.337 137 A HA 0.831 5.151 4.320 -0.001 0.000 0.329 137 A C -0.560 176.960 177.584 -0.107 0.000 1.146 137 A CA -0.404 51.571 52.037 -0.104 0.000 0.800 137 A CB 0.496 19.470 19.000 -0.044 0.000 1.220 137 A HN 1.988 nan 8.150 nan 0.000 0.472 138 L N -0.701 120.422 121.223 -0.166 0.000 2.491 138 L HA 1.083 5.423 4.340 -0.001 0.000 0.254 138 L C -0.001 176.818 176.870 -0.086 0.000 1.048 138 L CA -0.014 54.757 54.840 -0.114 0.000 0.855 138 L CB 1.425 43.374 42.059 -0.183 0.000 1.466 138 L HN 1.331 nan 8.230 nan 0.000 0.409 139 G N -1.433 107.443 108.800 0.127 0.000 2.494 139 G HA2 0.561 4.521 3.960 -0.001 0.000 0.308 139 G HA3 0.561 4.521 3.960 -0.001 0.000 0.308 139 G C -2.041 173.156 174.900 0.494 0.000 1.263 139 G CA -0.275 45.051 45.100 0.377 0.000 0.840 139 G HN 0.810 nan 8.290 nan 0.000 0.479 140 c N -0.462 118.402 118.600 0.439 0.000 2.535 140 c HA 0.673 5.243 4.570 -0.001 0.000 0.319 140 c C -0.563 173.649 174.090 0.204 0.000 1.171 140 c CA -0.562 55.911 56.329 0.240 0.000 1.394 140 c CB 0.739 43.280 42.510 0.053 0.000 1.990 140 c HN 0.793 nan 8.230 nan 0.000 0.466 141 L N 4.712 126.052 121.223 0.196 0.000 2.257 141 L HA 0.660 5.000 4.340 -0.001 0.000 0.290 141 L C -0.532 176.433 176.870 0.158 0.000 1.044 141 L CA 0.305 55.273 54.840 0.214 0.000 0.810 141 L CB 0.987 43.218 42.059 0.286 0.000 1.193 141 L HN 0.514 nan 8.230 nan 0.000 0.425 142 V N 6.482 126.485 119.914 0.149 0.000 2.275 142 V HA 0.427 4.546 4.120 -0.001 0.000 0.272 142 V C -0.024 176.212 176.094 0.237 0.000 1.028 142 V CA -0.626 61.740 62.300 0.110 0.000 0.810 142 V CB 0.440 32.303 31.823 0.067 0.000 1.043 142 V HN 0.841 nan 8.190 nan 0.000 0.453 143 K N 1.867 122.390 120.400 0.206 0.000 2.395 143 K HA 0.662 4.981 4.320 -0.001 0.000 0.247 143 K C -0.940 175.774 176.600 0.190 0.000 0.973 143 K CA -0.732 55.691 56.287 0.226 0.000 0.828 143 K CB 2.004 34.637 32.500 0.222 0.000 1.272 143 K HN 0.276 nan 8.250 nan 0.000 0.439 144 D N 0.713 121.172 120.400 0.099 0.000 2.760 144 D HA -0.176 4.463 4.640 -0.001 0.000 0.244 144 D C -1.191 175.167 176.300 0.096 0.000 1.123 144 D CA 1.373 55.404 54.000 0.053 0.000 0.719 144 D CB -1.719 39.129 40.800 0.081 0.000 1.045 144 D HN 0.618 nan 8.370 nan 0.000 0.426 145 Y N -1.749 118.591 120.300 0.068 0.000 2.602 145 Y HA 0.820 5.369 4.550 -0.001 0.000 0.342 145 Y C -1.016 175.043 175.900 0.266 0.000 1.029 145 Y CA -1.716 56.383 58.100 -0.001 0.000 1.080 145 Y CB 1.689 39.928 38.460 -0.368 0.000 1.284 145 Y HN -0.036 nan 8.280 nan 0.000 0.485 146 F N 3.113 123.241 119.950 0.297 0.000 2.654 146 F HA 0.613 5.139 4.527 -0.001 0.000 0.314 146 F C -3.004 173.080 175.800 0.472 0.000 1.116 146 F CA -1.789 56.431 58.000 0.366 0.000 1.017 146 F CB 2.457 41.562 39.000 0.174 0.000 1.285 146 F HN 0.450 nan 8.300 nan 0.000 0.448 147 P HA 0.269 nan 4.420 nan 0.000 0.325 147 P C -1.048 176.273 177.300 0.035 0.000 1.298 147 P CA -0.297 62.453 63.100 -0.582 0.000 0.771 147 P CB 1.254 32.481 31.700 -0.787 0.000 1.389 148 E N 0.311 120.379 120.200 -0.220 0.000 2.392 148 E HA 0.247 4.597 4.350 -0.001 0.000 0.259 148 E C -1.829 174.730 176.600 -0.069 0.000 1.108 148 E CA -0.911 55.391 56.400 -0.162 0.000 0.916 148 E CB -0.028 29.454 29.700 -0.364 0.000 0.989 148 E HN 0.407 nan 8.360 nan 0.000 0.432 149 P HA 0.388 nan 4.420 nan 0.000 0.293 149 P C -1.091 176.196 177.300 -0.021 0.000 1.303 149 P CA -0.665 62.416 63.100 -0.031 0.000 0.972 149 P CB 1.918 33.585 31.700 -0.056 0.000 1.377 150 V N -0.171 119.664 119.914 -0.131 0.000 2.864 150 V HA 0.653 4.772 4.120 -0.001 0.000 0.314 150 V C -0.372 175.645 176.094 -0.128 0.000 1.073 150 V CA -0.368 61.800 62.300 -0.220 0.000 0.956 150 V CB 2.223 33.675 31.823 -0.617 0.000 1.023 150 V HN 0.924 nan 8.190 nan 0.000 0.435 151 T N 1.979 116.466 114.554 -0.111 0.000 2.887 151 T HA 0.830 5.180 4.350 -0.001 0.000 0.288 151 T C -1.113 173.527 174.700 -0.100 0.000 1.021 151 T CA -0.689 61.364 62.100 -0.078 0.000 1.000 151 T CB 1.700 70.533 68.868 -0.059 0.000 1.034 151 T HN 0.503 nan 8.240 nan 0.000 0.467 152 V N 2.585 122.449 119.914 -0.083 0.000 2.577 152 V HA 0.759 4.878 4.120 -0.001 0.000 0.303 152 V C 0.025 176.042 176.094 -0.129 0.000 1.042 152 V CA -0.765 61.452 62.300 -0.140 0.000 0.872 152 V CB 1.638 33.388 31.823 -0.123 0.000 0.998 152 V HN 1.296 nan 8.190 nan 0.000 0.423 153 S N 2.585 118.159 115.700 -0.211 0.000 2.671 153 S HA 0.838 5.308 4.470 -0.001 0.000 0.299 153 S C -1.658 172.762 174.600 -0.301 0.000 1.116 153 S CA -0.798 57.329 58.200 -0.120 0.000 0.912 153 S CB 1.964 65.135 63.200 -0.049 0.000 1.130 153 S HN 0.541 nan 8.310 nan 0.000 0.501 154 W N 0.789 122.100 121.300 0.019 0.000 2.600 154 W HA 0.533 5.192 4.660 -0.001 0.000 0.325 154 W C -0.249 176.299 176.519 0.047 0.000 1.034 154 W CA -0.258 57.115 57.345 0.046 0.000 1.226 154 W CB 1.004 30.499 29.460 0.059 0.000 1.379 154 W HN 0.831 nan 8.180 nan 0.000 0.466 155 N N 2.031 120.873 118.700 0.235 0.000 2.725 155 N HA -0.233 4.506 4.740 -0.001 0.000 0.251 155 N C 0.148 175.704 175.510 0.077 0.000 1.031 155 N CA 1.646 54.783 53.050 0.144 0.000 0.720 155 N CB -1.681 36.905 38.487 0.166 0.000 0.930 155 N HN 0.529 nan 8.380 nan 0.000 0.543 156 S N -2.588 113.134 115.700 0.037 0.000 3.533 156 S HA -0.150 4.320 4.470 -0.001 0.000 0.347 156 S C 1.402 176.018 174.600 0.026 0.000 1.101 156 S CA 1.867 60.074 58.200 0.012 0.000 1.009 156 S CB -1.502 61.701 63.200 0.004 0.000 0.916 156 S HN 1.601 nan 8.310 nan 0.000 0.496 157 G N -0.516 108.316 108.800 0.053 0.000 2.213 157 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.236 157 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.236 157 G C 0.862 175.802 174.900 0.067 0.000 0.991 157 G CA 0.826 45.960 45.100 0.056 0.000 0.629 157 G HN 1.673 nan 8.290 nan 0.000 0.517 158 A N -0.473 122.391 122.820 0.072 0.000 2.066 158 A HA 0.536 4.855 4.320 -0.001 0.000 0.218 158 A C 1.211 178.844 177.584 0.083 0.000 1.157 158 A CA 1.343 53.418 52.037 0.063 0.000 0.670 158 A CB 0.057 19.087 19.000 0.050 0.000 0.804 158 A HN 0.988 nan 8.150 nan 0.000 0.453 159 L N 0.914 122.219 121.223 0.136 0.000 2.294 159 L HA 0.343 4.682 4.340 -0.001 0.000 0.283 159 L C 0.821 177.766 176.870 0.125 0.000 1.015 159 L CA 0.307 55.231 54.840 0.140 0.000 0.831 159 L CB 1.677 43.872 42.059 0.227 0.000 1.217 159 L HN 0.424 nan 8.230 nan 0.000 0.420 160 T N -2.433 112.151 114.554 0.050 0.000 2.992 160 T HA 0.071 4.420 4.350 -0.001 0.000 0.255 160 T C 0.677 175.351 174.700 -0.044 0.000 0.938 160 T CA 0.197 62.312 62.100 0.024 0.000 0.895 160 T CB 0.166 69.048 68.868 0.024 0.000 1.221 160 T HN 0.510 nan 8.240 nan 0.000 0.512 161 S N 1.288 116.957 115.700 -0.051 0.000 2.531 161 S HA 0.503 4.972 4.470 -0.001 0.000 0.279 161 S C 1.519 176.037 174.600 -0.138 0.000 1.305 161 S CA 0.167 58.316 58.200 -0.084 0.000 1.058 161 S CB 0.290 63.457 63.200 -0.056 0.000 0.899 161 S HN 1.545 nan 8.310 nan 0.000 0.493 162 G N 1.414 110.101 108.800 -0.189 0.000 2.148 162 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.254 162 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.254 162 G C -0.004 174.699 174.900 -0.329 0.000 0.981 162 G CA -0.007 44.948 45.100 -0.242 0.000 0.670 162 G HN 1.064 nan 8.290 nan 0.000 0.528 163 V N 0.241 119.959 119.914 -0.327 0.000 2.607 163 V HA 0.592 4.711 4.120 -0.001 0.000 0.289 163 V C 0.281 176.158 176.094 -0.363 0.000 1.053 163 V CA -0.263 61.880 62.300 -0.261 0.000 0.996 163 V CB 1.420 33.202 31.823 -0.068 0.000 0.995 163 V HN 0.415 nan 8.190 nan 0.000 0.476 164 H N 1.185 120.180 119.070 -0.125 0.000 3.013 164 H HA 0.398 4.954 4.556 -0.001 0.000 0.326 164 H C -0.540 174.621 175.328 -0.279 0.000 0.973 164 H CA -0.374 55.508 56.048 -0.276 0.000 1.369 164 H CB 1.472 30.964 29.762 -0.450 0.000 1.598 164 H HN 0.620 nan 8.280 nan 0.000 0.518 165 T N 4.768 119.278 114.554 -0.074 0.000 2.801 165 T HA 0.210 4.559 4.350 -0.001 0.000 0.306 165 T C -0.019 174.661 174.700 -0.034 0.000 1.020 165 T CA -0.584 61.528 62.100 0.018 0.000 0.948 165 T CB -0.247 68.668 68.868 0.079 0.000 0.962 165 T HN 0.248 nan 8.240 nan 0.000 0.465 166 F N 3.818 123.844 119.950 0.127 0.000 2.563 166 F HA 0.256 4.782 4.527 -0.001 0.000 0.363 166 F C -1.541 174.314 175.800 0.092 0.000 1.123 166 F CA -1.938 56.121 58.000 0.097 0.000 1.307 166 F CB -0.116 38.934 39.000 0.085 0.000 1.115 166 F HN 0.322 nan 8.300 nan 0.000 0.592 167 P HA 0.090 nan 4.420 nan 0.000 0.265 167 P C -0.805 176.611 177.300 0.193 0.000 1.193 167 P CA -0.099 63.106 63.100 0.175 0.000 0.765 167 P CB 0.505 32.297 31.700 0.152 0.000 0.823 168 A N 3.108 126.026 122.820 0.163 0.000 2.466 168 A HA 0.363 4.682 4.320 -0.001 0.000 0.238 168 A C -0.211 177.512 177.584 0.232 0.000 1.074 168 A CA 0.144 52.302 52.037 0.202 0.000 0.774 168 A CB 0.107 19.189 19.000 0.138 0.000 1.015 168 A HN 0.390 nan 8.150 nan 0.000 0.498 169 V N 2.578 122.647 119.914 0.259 0.000 2.638 169 V HA 0.304 4.423 4.120 -0.001 0.000 0.306 169 V C -0.476 175.721 176.094 0.173 0.000 1.052 169 V CA -0.569 61.854 62.300 0.205 0.000 0.885 169 V CB 1.593 33.479 31.823 0.105 0.000 0.999 169 V HN 0.860 nan 8.190 nan 0.000 0.424 170 L N 5.012 126.271 121.223 0.060 0.000 2.360 170 L HA 0.367 4.707 4.340 -0.001 0.000 0.276 170 L C 0.450 177.234 176.870 -0.144 0.000 1.121 170 L CA 0.760 55.439 54.840 -0.268 0.000 0.845 170 L CB 0.782 42.611 42.059 -0.382 0.000 1.143 170 L HN 0.717 nan 8.230 nan 0.000 0.452 171 Q N 1.928 121.634 119.800 -0.156 0.000 2.318 171 Q HA 0.178 4.517 4.340 -0.001 0.000 0.222 171 Q C 1.319 177.254 176.000 -0.107 0.000 1.003 171 Q CA 0.310 56.055 55.803 -0.097 0.000 0.936 171 Q CB 0.823 29.512 28.738 -0.080 0.000 1.204 171 Q HN 0.839 nan 8.270 nan 0.000 0.524 172 S N -0.646 115.008 115.700 -0.076 0.000 2.442 172 S HA -0.177 4.292 4.470 -0.001 0.000 0.236 172 S C 1.782 176.329 174.600 -0.088 0.000 1.007 172 S CA 1.205 59.362 58.200 -0.073 0.000 0.965 172 S CB -0.387 62.782 63.200 -0.052 0.000 0.773 172 S HN 0.668 nan 8.310 nan 0.000 0.504 173 S N 0.978 116.622 115.700 -0.092 0.000 2.507 173 S HA 0.290 4.759 4.470 -0.001 0.000 0.235 173 S C 1.708 176.220 174.600 -0.147 0.000 0.988 173 S CA 0.644 58.785 58.200 -0.099 0.000 0.944 173 S CB -0.979 62.174 63.200 -0.079 0.000 0.762 173 S HN 1.520 nan 8.310 nan 0.000 0.526 174 G N 0.274 108.963 108.800 -0.185 0.000 2.141 174 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.242 174 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.242 174 G C -0.203 174.495 174.900 -0.336 0.000 0.982 174 G CA 0.245 45.184 45.100 -0.269 0.000 0.662 174 G HN 0.545 nan 8.290 nan 0.000 0.527 175 L N -0.465 120.604 121.223 -0.257 0.000 2.354 175 L HA 0.688 5.027 4.340 -0.001 0.000 0.269 175 L C 0.390 177.079 176.870 -0.303 0.000 1.005 175 L CA -1.627 53.089 54.840 -0.208 0.000 0.819 175 L CB 1.263 43.259 42.059 -0.106 0.000 1.311 175 L HN 0.063 nan 8.230 nan 0.000 0.423 176 Y N 0.450 120.568 120.300 -0.304 0.000 2.298 176 Y HA 0.467 5.017 4.550 -0.001 0.000 0.329 176 Y C 0.650 176.270 175.900 -0.467 0.000 1.293 176 Y CA 0.163 57.983 58.100 -0.468 0.000 1.388 176 Y CB 1.519 39.494 38.460 -0.808 0.000 1.309 176 Y HN 0.483 nan 8.280 nan 0.000 0.544 177 S N 1.458 117.158 115.700 0.001 0.000 2.537 177 S HA 0.792 5.261 4.470 -0.001 0.000 0.271 177 S C -1.972 172.749 174.600 0.202 0.000 1.148 177 S CA -0.672 57.598 58.200 0.117 0.000 0.868 177 S CB 0.588 63.837 63.200 0.081 0.000 1.115 177 S HN 0.647 nan 8.310 nan 0.000 0.461 178 L N 0.434 121.807 121.223 0.249 0.000 2.775 178 L HA 0.917 5.257 4.340 -0.001 0.000 0.263 178 L C -0.881 176.127 176.870 0.230 0.000 1.017 178 L CA -0.530 54.453 54.840 0.238 0.000 0.891 178 L CB 1.373 43.597 42.059 0.277 0.000 1.482 178 L HN 0.427 nan 8.230 nan 0.000 0.410 179 S N -0.009 115.853 115.700 0.270 0.000 2.566 179 S HA 0.838 5.307 4.470 -0.001 0.000 0.298 179 S C -0.998 173.857 174.600 0.425 0.000 1.083 179 S CA -0.585 57.796 58.200 0.302 0.000 0.978 179 S CB 1.737 65.084 63.200 0.245 0.000 1.073 179 S HN 0.862 nan 8.310 nan 0.000 0.491 180 S N 1.852 117.782 115.700 0.384 0.000 2.647 180 S HA 0.698 5.167 4.470 -0.001 0.000 0.300 180 S C -0.708 174.189 174.600 0.495 0.000 1.129 180 S CA -0.613 57.836 58.200 0.415 0.000 1.029 180 S CB 0.293 63.729 63.200 0.394 0.000 1.007 180 S HN 0.718 nan 8.310 nan 0.000 0.484 181 V N 2.573 122.687 119.914 0.333 0.000 2.960 181 V HA 1.011 5.131 4.120 -0.001 0.000 0.315 181 V C -0.578 175.445 176.094 -0.119 0.000 1.087 181 V CA -0.716 61.675 62.300 0.152 0.000 0.982 181 V CB 1.554 33.506 31.823 0.214 0.000 1.039 181 V HN 0.728 nan 8.190 nan 0.000 0.437 182 V N 2.133 121.826 119.914 -0.369 0.000 2.932 182 V HA 0.764 4.883 4.120 -0.001 0.000 0.307 182 V C -0.173 175.697 176.094 -0.373 0.000 1.147 182 V CA 0.460 62.460 62.300 -0.501 0.000 0.951 182 V CB 2.700 33.927 31.823 -0.994 0.000 1.031 182 V HN 1.430 nan 8.190 nan 0.000 0.426 183 T N 3.791 118.192 114.554 -0.255 0.000 2.795 183 T HA 0.805 5.154 4.350 -0.001 0.000 0.282 183 T C -0.331 174.243 174.700 -0.209 0.000 0.980 183 T CA -0.234 61.752 62.100 -0.189 0.000 1.012 183 T CB 1.312 70.125 68.868 -0.092 0.000 0.936 183 T HN 1.444 nan 8.240 nan 0.000 0.457 184 V N -0.683 119.104 119.914 -0.211 0.000 3.158 184 V HA 0.838 4.958 4.120 -0.001 0.000 0.311 184 V C -3.201 172.850 176.094 -0.070 0.000 1.181 184 V CA -3.453 58.753 62.300 -0.157 0.000 1.054 184 V CB 1.425 33.081 31.823 -0.278 0.000 1.085 184 V HN 0.611 nan 8.190 nan 0.000 0.446 185 P HA 0.302 nan 4.420 nan 0.000 0.271 185 P C 0.670 177.979 177.300 0.015 0.000 1.220 185 P CA 0.288 63.393 63.100 0.009 0.000 0.768 185 P CB 1.050 32.769 31.700 0.032 0.000 0.848 186 S N 1.883 117.586 115.700 0.005 0.000 2.383 186 S HA -0.170 4.299 4.470 -0.001 0.000 0.229 186 S C 1.864 176.480 174.600 0.028 0.000 1.030 186 S CA 1.974 60.180 58.200 0.010 0.000 1.002 186 S CB -0.834 62.370 63.200 0.005 0.000 0.829 186 S HN 0.670 nan 8.310 nan 0.000 0.467 187 S N 2.036 117.752 115.700 0.028 0.000 2.440 187 S HA -0.116 4.354 4.470 -0.001 0.000 0.238 187 S C 1.846 176.474 174.600 0.047 0.000 1.010 187 S CA 1.205 59.424 58.200 0.031 0.000 0.972 187 S CB -0.650 62.564 63.200 0.023 0.000 0.774 187 S HN 0.645 nan 8.310 nan 0.000 0.501 188 S N 0.841 116.584 115.700 0.073 0.000 2.496 188 S HA 0.215 4.684 4.470 -0.001 0.000 0.224 188 S C 0.556 175.242 174.600 0.144 0.000 0.996 188 S CA -0.361 57.905 58.200 0.109 0.000 0.927 188 S CB -0.630 62.678 63.200 0.179 0.000 0.774 188 S HN 0.268 nan 8.310 nan 0.000 0.524 189 L N 2.730 124.029 121.223 0.127 0.000 2.540 189 L HA 0.394 4.733 4.340 -0.001 0.000 0.276 189 L C 1.725 178.648 176.870 0.089 0.000 1.212 189 L CA 1.536 56.451 54.840 0.126 0.000 0.893 189 L CB -0.543 41.560 42.059 0.075 0.000 1.138 189 L HN 0.549 nan 8.230 nan 0.000 0.491 190 G N 1.937 110.793 108.800 0.092 0.000 2.267 190 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.257 190 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.257 190 G C 0.828 175.750 174.900 0.035 0.000 0.998 190 G CA 1.163 46.297 45.100 0.056 0.000 0.620 190 G HN 0.763 nan 8.290 nan 0.000 0.529 191 T N -3.825 110.748 114.554 0.031 0.000 3.085 191 T HA 0.421 4.770 4.350 -0.001 0.000 0.241 191 T C 0.878 175.552 174.700 -0.044 0.000 0.988 191 T CA 0.907 63.006 62.100 -0.000 0.000 1.117 191 T CB 0.317 69.187 68.868 0.003 0.000 0.978 191 T HN 0.268 nan 8.240 nan 0.000 0.454 192 Q N 2.457 122.212 119.800 -0.075 0.000 2.267 192 Q HA 0.361 4.701 4.340 -0.001 0.000 0.255 192 Q C -0.860 174.892 176.000 -0.413 0.000 0.923 192 Q CA 0.221 55.864 55.803 -0.266 0.000 0.925 192 Q CB 1.293 29.814 28.738 -0.362 0.000 1.195 192 Q HN 0.349 nan 8.270 nan 0.000 0.417 193 T N 4.637 118.980 114.554 -0.352 0.000 2.832 193 T HA 0.304 4.654 4.350 -0.001 0.000 0.296 193 T C -0.783 173.700 174.700 -0.362 0.000 0.968 193 T CA 0.141 62.103 62.100 -0.231 0.000 1.107 193 T CB 0.009 68.819 68.868 -0.097 0.000 0.916 193 T HN 0.240 nan 8.240 nan 0.000 0.517 194 Y N 2.634 123.006 120.300 0.120 0.000 2.350 194 Y HA 0.601 5.150 4.550 -0.001 0.000 0.338 194 Y C 0.165 176.218 175.900 0.254 0.000 0.961 194 Y CA -1.158 57.071 58.100 0.215 0.000 1.100 194 Y CB 1.119 39.706 38.460 0.212 0.000 1.179 194 Y HN 0.458 nan 8.280 nan 0.000 0.454 195 I N 3.813 124.623 120.570 0.399 0.000 2.499 195 I HA 0.370 4.540 4.170 -0.001 0.000 0.288 195 I C -0.740 175.329 176.117 -0.082 0.000 1.048 195 I CA -0.947 60.445 61.300 0.154 0.000 1.062 195 I CB 1.530 39.567 38.000 0.060 0.000 1.238 195 I HN 0.663 nan 8.210 nan 0.000 0.426 196 c N 2.863 121.192 118.600 -0.453 0.000 2.350 196 c HA 0.616 5.186 4.570 -0.001 0.000 0.348 196 c C -0.219 173.589 174.090 -0.471 0.000 1.260 196 c CA -0.762 54.983 56.329 -0.973 0.000 1.966 196 c CB -0.305 41.408 42.510 -1.328 0.000 2.380 196 c HN 0.807 nan 8.230 nan 0.000 0.535 197 N N 1.878 120.333 118.700 -0.410 0.000 2.476 197 N HA 0.551 5.290 4.740 -0.001 0.000 0.257 197 N C -1.059 174.315 175.510 -0.227 0.000 0.970 197 N CA -0.479 52.429 53.050 -0.236 0.000 0.938 197 N CB 1.727 40.120 38.487 -0.157 0.000 1.144 197 N HN 0.633 nan 8.380 nan 0.000 0.500 198 V N 2.069 121.867 119.914 -0.193 0.000 2.398 198 V HA 0.364 4.484 4.120 -0.001 0.000 0.286 198 V C -0.146 175.871 176.094 -0.127 0.000 1.026 198 V CA -0.806 61.390 62.300 -0.173 0.000 0.868 198 V CB 1.157 32.870 31.823 -0.184 0.000 0.982 198 V HN 0.751 nan 8.190 nan 0.000 0.443 199 N N 2.509 121.142 118.700 -0.112 0.000 2.399 199 N HA 0.344 5.083 4.740 -0.001 0.000 0.280 199 N C -0.943 174.536 175.510 -0.052 0.000 1.008 199 N CA -0.581 52.425 53.050 -0.075 0.000 0.894 199 N CB 1.018 39.463 38.487 -0.069 0.000 1.273 199 N HN 0.908 nan 8.380 nan 0.000 0.486 200 H N 4.460 123.437 119.070 -0.155 0.000 2.539 200 H HA 0.184 4.739 4.556 -0.001 0.000 0.247 200 H C 0.373 175.641 175.328 -0.100 0.000 1.363 200 H CA -0.392 55.554 56.048 -0.171 0.000 1.371 200 H CB 0.676 30.323 29.762 -0.192 0.000 1.438 200 H HN 0.637 nan 8.280 nan 0.000 0.523 201 K N 2.226 122.505 120.400 -0.201 0.000 2.074 201 K HA -0.123 4.196 4.320 -0.001 0.000 0.209 201 K C -0.972 175.455 176.600 -0.288 0.000 1.048 201 K CA 1.351 57.521 56.287 -0.194 0.000 0.926 201 K CB -0.676 31.746 32.500 -0.131 0.000 0.713 201 K HN 0.473 nan 8.250 nan 0.000 0.444 202 P HA -0.159 nan 4.420 nan 0.000 0.220 202 P C 0.970 178.071 177.300 -0.332 0.000 1.144 202 P CA 1.545 64.389 63.100 -0.426 0.000 0.800 202 P CB 0.097 31.473 31.700 -0.539 0.000 0.772 203 S N -3.796 111.675 115.700 -0.381 0.000 2.666 203 S HA 0.202 4.671 4.470 -0.001 0.000 0.239 203 S C 0.732 175.304 174.600 -0.046 0.000 1.031 203 S CA -0.106 58.040 58.200 -0.089 0.000 1.015 203 S CB -0.820 62.456 63.200 0.126 0.000 0.981 203 S HN -0.044 nan 8.310 nan 0.000 0.547 204 N N 1.165 119.811 118.700 -0.091 0.000 2.725 204 N HA -0.142 4.597 4.740 -0.001 0.000 0.249 204 N C -1.043 174.456 175.510 -0.018 0.000 1.103 204 N CA 1.241 54.260 53.050 -0.051 0.000 0.707 204 N CB -1.851 36.615 38.487 -0.036 0.000 1.043 204 N HN 0.588 nan 8.380 nan 0.000 0.553 205 T N 1.044 115.602 114.554 0.006 0.000 2.824 205 T HA 0.506 4.855 4.350 -0.001 0.000 0.280 205 T C 0.009 174.708 174.700 -0.001 0.000 0.995 205 T CA -0.485 61.629 62.100 0.023 0.000 1.009 205 T CB 1.544 70.456 68.868 0.073 0.000 0.955 205 T HN 0.086 nan 8.240 nan 0.000 0.452 206 K N 1.908 122.294 120.400 -0.023 0.000 2.378 206 K HA 0.747 5.066 4.320 -0.001 0.000 0.252 206 K C -1.486 175.080 176.600 -0.057 0.000 0.931 206 K CA -0.898 55.362 56.287 -0.046 0.000 0.794 206 K CB 2.571 35.045 32.500 -0.044 0.000 1.181 206 K HN 0.270 nan 8.250 nan 0.000 0.425 207 V N 2.405 122.270 119.914 -0.082 0.000 2.612 207 V HA 0.229 4.348 4.120 -0.001 0.000 0.301 207 V C -1.187 174.840 176.094 -0.111 0.000 1.059 207 V CA -0.997 61.247 62.300 -0.092 0.000 0.886 207 V CB 2.016 33.771 31.823 -0.114 0.000 1.007 207 V HN 0.741 nan 8.190 nan 0.000 0.426 208 D N 3.674 124.019 120.400 -0.092 0.000 2.217 208 D HA 0.543 5.182 4.640 -0.001 0.000 0.243 208 D C -0.447 175.801 176.300 -0.086 0.000 1.054 208 D CA -0.547 53.393 54.000 -0.100 0.000 0.838 208 D CB 2.677 43.436 40.800 -0.069 0.000 1.162 208 D HN 0.413 nan 8.370 nan 0.000 0.472 209 K N 1.789 122.128 120.400 -0.101 0.000 2.463 209 K HA 0.273 4.592 4.320 -0.001 0.000 0.255 209 K C -0.785 175.812 176.600 -0.006 0.000 0.942 209 K CA -0.689 55.564 56.287 -0.057 0.000 0.814 209 K CB 1.417 33.872 32.500 -0.075 0.000 1.122 209 K HN 0.211 nan 8.250 nan 0.000 0.425 210 R N 2.910 123.432 120.500 0.037 0.000 2.438 210 R HA 0.413 4.752 4.340 -0.001 0.000 0.287 210 R C -1.010 175.372 176.300 0.135 0.000 1.077 210 R CA -0.421 55.733 56.100 0.090 0.000 1.034 210 R CB 0.699 31.041 30.300 0.071 0.000 0.993 210 R HN 0.418 nan 8.270 nan 0.000 0.459 211 V N 5.225 125.268 119.914 0.216 0.000 2.407 211 V HA 0.321 4.440 4.120 -0.001 0.000 0.291 211 V C -0.591 175.635 176.094 0.219 0.000 1.018 211 V CA -0.550 61.888 62.300 0.230 0.000 0.842 211 V CB 1.323 33.343 31.823 0.329 0.000 0.996 211 V HN 0.950 nan 8.190 nan 0.000 0.426 212 E N 4.826 125.120 120.200 0.157 0.000 2.429 212 E HA 0.678 5.027 4.350 -0.001 0.000 0.276 212 E C -3.145 173.515 176.600 0.100 0.000 0.953 212 E CA -2.514 53.968 56.400 0.137 0.000 0.787 212 E CB 2.023 31.788 29.700 0.108 0.000 1.307 212 E HN 0.324 nan 8.360 nan 0.000 0.458 213 P HA -0.001 nan 4.420 nan 0.000 0.267 213 P C -0.907 176.426 177.300 0.056 0.000 1.200 213 P CA -0.149 62.988 63.100 0.063 0.000 0.772 213 P CB 0.502 32.235 31.700 0.055 0.000 0.855 214 K N 1.694 122.124 120.400 0.051 0.000 2.270 214 K HA 0.217 4.537 4.320 -0.001 0.000 0.276 214 K C 0.000 176.624 176.600 0.040 0.000 1.023 214 K CA -0.246 56.069 56.287 0.047 0.000 0.955 214 K CB 0.365 32.893 32.500 0.048 0.000 0.975 214 K HN 0.295 nan 8.250 nan 0.000 0.471 215 S N 3.823 119.543 115.700 0.033 0.000 2.416 215 S HA 0.143 4.613 4.470 -0.001 0.000 0.287 215 S C -0.275 174.354 174.600 0.049 0.000 1.139 215 S CA -0.943 57.268 58.200 0.017 0.000 1.058 215 S CB -0.359 62.837 63.200 -0.007 0.000 0.967 215 S HN 0.605 nan 8.310 nan 0.000 0.495 216 C N 4.419 123.769 119.300 0.084 0.000 2.662 216 C HA 0.253 4.712 4.460 -0.001 0.000 0.420 216 C C 0.659 175.788 174.990 0.233 0.000 1.314 216 C CA -0.785 58.315 59.018 0.137 0.000 1.963 216 C CB -0.330 27.499 27.740 0.149 0.000 2.686 216 C HN 0.785 nan 8.230 nan 0.000 0.609 217 D N 2.979 123.470 120.400 0.153 0.000 2.313 217 D HA 0.500 5.139 4.640 -0.001 0.000 0.239 217 D C -0.141 176.190 176.300 0.051 0.000 1.142 217 D CA 0.051 54.139 54.000 0.146 0.000 0.847 217 D CB 0.346 41.189 40.800 0.072 0.000 1.082 217 D HN 0.834 nan 8.370 nan 0.000 0.480 218 K N -0.197 120.171 120.400 -0.053 0.000 2.886 218 K HA 0.226 4.545 4.320 -0.001 0.000 0.291 218 K C -1.106 175.200 176.600 -0.489 0.000 1.057 218 K CA -0.987 55.130 56.287 -0.283 0.000 0.797 218 K CB -0.370 31.945 32.500 -0.309 0.000 1.490 218 K HN 0.165 nan 8.250 nan 0.000 0.365 219 T N 0.081 114.414 114.554 -0.369 0.000 2.776 219 T HA 0.273 4.622 4.350 -0.001 0.000 0.292 219 T C -0.079 174.427 174.700 -0.324 0.000 0.921 219 T CA -0.493 61.460 62.100 -0.245 0.000 1.038 219 T CB -0.342 68.453 68.868 -0.121 0.000 0.910 219 T HN 0.420 nan 8.240 nan 0.000 0.536 220 H N 0.000 119.074 119.070 0.007 0.000 2.539 220 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 220 H CA 0.000 56.052 56.048 0.007 0.000 1.023 220 H CB 0.000 29.767 29.762 0.008 0.000 1.292 220 H HN 0.000 nan 8.280 nan 0.000 0.496