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 3hf9_1_T DATA FIRST_RESID 2 DATA SEQUENCE TIVALKYPGG VVMAGDRRST QGNMISGRDV RKVYITDDYT ATGIAGTAAV DATA SEQUENCE AVEFARLYAV ELEHYEKLEG VPLTFAGKIN RLAIMVRGNL AAXXXXXLAL DATA SEQUENCE PLLAGYDIHA SDPQSAGRIV SFDAAGGWNI EEEGYQAVGS GSLFAKSSMK DATA SEQUENCE KLYSQVTDGD SGLRVAVEAL YDAADDDSAT GGPDLVRGIF PTAVIIDADG DATA SEQUENCE AVDVPESRIA ELARAIIESR S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.727 174.700 0.045 0.000 1.109 2 T CA 0.000 62.128 62.100 0.046 0.000 1.349 2 T CB 0.000 68.905 68.868 0.062 0.000 0.612 3 I N 2.212 122.812 120.570 0.049 0.000 2.603 3 I HA 0.807 5.029 4.170 0.086 0.000 0.300 3 I C -0.298 175.859 176.117 0.067 0.000 1.017 3 I CA -1.069 60.264 61.300 0.055 0.000 1.098 3 I CB 1.825 39.858 38.000 0.055 0.000 1.279 3 I HN 0.433 nan 8.210 nan 0.000 0.437 4 V N 3.305 123.264 119.914 0.075 0.000 2.841 4 V HA 0.899 5.071 4.120 0.086 0.000 0.310 4 V C -0.716 175.437 176.094 0.098 0.000 1.090 4 V CA -0.460 61.891 62.300 0.085 0.000 0.930 4 V CB 2.288 34.159 31.823 0.080 0.000 1.014 4 V HN 0.977 nan 8.190 nan 0.000 0.425 5 A N 4.914 127.800 122.820 0.110 0.000 2.520 5 A HA 0.968 5.339 4.320 0.086 0.000 0.298 5 A C -1.686 175.980 177.584 0.138 0.000 1.051 5 A CA -0.481 51.631 52.037 0.125 0.000 0.690 5 A CB 1.771 20.843 19.000 0.120 0.000 1.281 5 A HN 1.517 nan 8.150 nan 0.000 0.402 6 L N -1.180 120.142 121.223 0.164 0.000 2.466 6 L HA 0.756 5.148 4.340 0.086 0.000 0.258 6 L C -0.725 176.285 176.870 0.233 0.000 0.973 6 L CA -0.808 54.145 54.840 0.189 0.000 0.826 6 L CB 1.506 43.697 42.059 0.220 0.000 1.372 6 L HN 0.516 nan 8.230 nan 0.000 0.409 7 K N 1.678 122.212 120.400 0.222 0.000 2.174 7 K HA 0.579 4.950 4.320 0.086 0.000 0.275 7 K C -1.298 175.493 176.600 0.319 0.000 1.015 7 K CA -0.386 56.009 56.287 0.179 0.000 0.933 7 K CB 0.985 33.553 32.500 0.114 0.000 1.025 7 K HN 0.728 nan 8.250 nan 0.000 0.463 8 Y N -0.669 119.733 120.300 0.170 0.000 2.605 8 Y HA 0.545 5.154 4.550 0.098 0.000 0.343 8 Y C -2.943 173.013 175.900 0.093 0.000 1.036 8 Y CA -3.792 54.382 58.100 0.123 0.000 1.065 8 Y CB 0.414 38.935 38.460 0.102 0.000 1.288 8 Y HN 0.378 nan 8.280 nan 0.000 0.481 9 P HA 0.261 nan 4.420 nan 0.000 0.270 9 P C 0.613 177.985 177.300 0.121 0.000 1.242 9 P CA 1.529 64.699 63.100 0.116 0.000 0.768 9 P CB 0.740 32.514 31.700 0.124 0.000 0.820 10 G N 2.045 110.840 108.800 -0.009 0.000 2.176 10 G HA2 0.029 4.040 3.960 0.086 0.000 0.232 10 G HA3 0.029 4.040 3.960 0.086 0.000 0.232 10 G C 0.301 175.178 174.900 -0.037 0.000 0.986 10 G CA -0.261 44.874 45.100 0.059 0.000 0.643 10 G HN 0.943 nan 8.290 nan 0.000 0.522 11 G N -1.959 106.479 108.800 -0.603 0.000 2.490 11 G HA2 0.799 4.810 3.960 0.086 0.000 0.308 11 G HA3 0.799 4.810 3.960 0.086 0.000 0.308 11 G C -0.937 173.542 174.900 -0.701 0.000 1.286 11 G CA 0.616 45.334 45.100 -0.636 0.000 0.825 11 G HN 1.669 nan 8.290 nan 0.000 0.479 12 V N -2.621 117.150 119.914 -0.238 0.000 3.078 12 V HA 0.908 5.079 4.120 0.086 0.000 0.311 12 V C -0.675 175.591 176.094 0.287 0.000 1.138 12 V CA -1.062 61.260 62.300 0.037 0.000 1.007 12 V CB 1.197 33.073 31.823 0.088 0.000 1.045 12 V HN 1.520 nan 8.190 nan 0.000 0.432 13 V N 3.717 123.823 119.914 0.320 0.000 2.823 13 V HA 0.855 5.026 4.120 0.086 0.000 0.312 13 V C -0.709 175.495 176.094 0.183 0.000 1.072 13 V CA -0.605 61.852 62.300 0.262 0.000 0.937 13 V CB 1.920 33.890 31.823 0.245 0.000 1.013 13 V HN 1.223 nan 8.190 nan 0.000 0.430 14 M N 6.019 125.706 119.600 0.145 0.000 2.386 14 M HA 0.892 5.423 4.480 0.086 0.000 0.293 14 M C -1.337 175.018 176.300 0.092 0.000 1.120 14 M CA -0.343 55.029 55.300 0.120 0.000 0.909 14 M CB 1.994 34.668 32.600 0.123 0.000 1.661 14 M HN 1.013 nan 8.290 nan 0.000 0.452 15 A N 2.531 125.400 122.820 0.080 0.000 2.539 15 A HA 0.988 5.360 4.320 0.086 0.000 0.296 15 A C -0.936 176.680 177.584 0.053 0.000 1.073 15 A CA -0.368 51.706 52.037 0.061 0.000 0.700 15 A CB 1.975 21.016 19.000 0.067 0.000 1.296 15 A HN 1.049 nan 8.150 nan 0.000 0.405 16 G N 0.621 109.443 108.800 0.036 0.000 2.659 16 G HA2 0.567 4.579 3.960 0.086 0.000 0.296 16 G HA3 0.567 4.579 3.960 0.086 0.000 0.296 16 G C -1.161 173.755 174.900 0.026 0.000 1.369 16 G CA -0.301 44.817 45.100 0.029 0.000 0.937 16 G HN 0.923 nan 8.290 nan 0.000 0.485 17 D N 0.244 120.660 120.400 0.025 0.000 2.357 17 D HA 0.112 4.803 4.640 0.086 0.000 0.242 17 D C 0.180 176.484 176.300 0.007 0.000 1.153 17 D CA -0.462 53.549 54.000 0.018 0.000 0.918 17 D CB 1.523 42.330 40.800 0.012 0.000 1.181 17 D HN 0.238 nan 8.370 nan 0.000 0.435 18 R N 0.672 121.173 120.500 0.001 0.000 2.359 18 R HA 0.092 4.483 4.340 0.086 0.000 0.231 18 R C 0.764 177.059 176.300 -0.008 0.000 0.913 18 R CA -0.228 55.870 56.100 -0.004 0.000 1.075 18 R CB -0.356 29.942 30.300 -0.005 0.000 1.087 18 R HN 0.529 nan 8.270 nan 0.000 0.515 19 R N 1.194 121.688 120.500 -0.011 0.000 2.598 19 R HA 0.329 4.721 4.340 0.086 0.000 0.279 19 R C -0.762 175.536 176.300 -0.004 0.000 0.984 19 R CA -0.227 55.865 56.100 -0.013 0.000 0.999 19 R CB 1.224 31.510 30.300 -0.024 0.000 1.114 19 R HN 0.028 nan 8.270 nan 0.000 0.493 20 S N 1.104 116.802 115.700 -0.003 0.000 2.548 20 S HA 0.476 4.998 4.470 0.086 0.000 0.276 20 S C -0.886 173.714 174.600 -0.001 0.000 1.129 20 S CA -0.720 57.481 58.200 0.002 0.000 0.931 20 S CB 1.762 64.968 63.200 0.010 0.000 1.068 20 S HN 0.751 nan 8.310 nan 0.000 0.480 21 T N -0.066 114.488 114.554 -0.000 0.000 2.932 21 T HA 0.651 5.053 4.350 0.086 0.000 0.289 21 T C -0.613 174.087 174.700 -0.000 0.000 1.039 21 T CA -0.711 61.387 62.100 -0.002 0.000 1.024 21 T CB 1.693 70.559 68.868 -0.004 0.000 1.090 21 T HN 0.709 nan 8.240 nan 0.000 0.496 22 Q N 0.748 120.547 119.800 -0.001 0.000 2.700 22 Q HA 0.507 4.899 4.340 0.086 0.000 0.249 22 Q C 0.786 176.785 176.000 -0.001 0.000 1.033 22 Q CA 0.536 56.339 55.803 -0.000 0.000 0.804 22 Q CB -0.186 28.552 28.738 0.000 0.000 1.164 22 Q HN 1.307 nan 8.270 nan 0.000 0.500 23 G N 2.727 111.526 108.800 -0.001 0.000 2.552 23 G HA2 -0.368 3.644 3.960 0.086 0.000 0.267 23 G HA3 -0.368 3.644 3.960 0.086 0.000 0.267 23 G C 0.576 175.474 174.900 -0.003 0.000 1.174 23 G CA 0.239 45.338 45.100 -0.001 0.000 0.955 23 G HN 0.539 nan 8.290 nan 0.000 0.546 24 N N 0.538 119.236 118.700 -0.004 0.000 2.409 24 N HA 0.186 4.977 4.740 0.086 0.000 0.174 24 N C 1.350 176.855 175.510 -0.008 0.000 1.037 24 N CA 0.549 53.595 53.050 -0.007 0.000 0.898 24 N CB -0.120 38.363 38.487 -0.007 0.000 1.010 24 N HN 0.562 nan 8.380 nan 0.000 0.445 25 M N 0.904 120.500 119.600 -0.007 0.000 2.245 25 M HA 0.130 4.661 4.480 0.086 0.000 0.344 25 M C 0.067 176.362 176.300 -0.008 0.000 1.170 25 M CA 0.313 55.609 55.300 -0.008 0.000 1.135 25 M CB 1.079 33.675 32.600 -0.005 0.000 1.574 25 M HN -0.115 nan 8.290 nan 0.000 0.452 26 I N 2.287 122.851 120.570 -0.011 0.000 2.337 26 I HA 0.047 4.268 4.170 0.086 0.000 0.291 26 I C 0.886 176.999 176.117 -0.008 0.000 1.046 26 I CA 0.025 61.318 61.300 -0.011 0.000 1.324 26 I CB 0.924 38.914 38.000 -0.017 0.000 1.409 26 I HN 0.846 nan 8.210 nan 0.000 0.494 27 S N 3.469 119.167 115.700 -0.004 0.000 2.524 27 S HA 0.354 4.876 4.470 0.086 0.000 0.215 27 S C 0.578 175.179 174.600 0.001 0.000 0.986 27 S CA -0.128 58.072 58.200 -0.001 0.000 0.911 27 S CB 0.603 63.804 63.200 0.002 0.000 0.805 27 S HN 0.732 nan 8.310 nan 0.000 0.501 28 G N 0.415 109.214 108.800 -0.001 0.000 2.768 28 G HA2 0.539 4.550 3.960 0.086 0.000 0.297 28 G HA3 0.539 4.550 3.960 0.086 0.000 0.297 28 G C -0.298 174.599 174.900 -0.006 0.000 1.430 28 G CA -0.942 44.159 45.100 0.001 0.000 1.030 28 G HN 0.093 nan 8.290 nan 0.000 0.553 29 R N 0.417 120.912 120.500 -0.007 0.000 2.446 29 R HA 0.153 4.544 4.340 0.086 0.000 0.254 29 R C 0.314 176.606 176.300 -0.012 0.000 0.918 29 R CA 0.346 56.436 56.100 -0.017 0.000 1.069 29 R CB 1.024 31.309 30.300 -0.025 0.000 1.194 29 R HN 0.634 nan 8.270 nan 0.000 0.534 30 D N 0.395 120.796 120.400 0.002 0.000 2.433 30 D HA 0.032 4.723 4.640 0.086 0.000 0.211 30 D C 0.402 176.712 176.300 0.017 0.000 1.114 30 D CA -0.126 53.880 54.000 0.011 0.000 0.837 30 D CB 0.340 41.151 40.800 0.019 0.000 0.984 30 D HN -0.201 nan 8.370 nan 0.000 0.505 31 V N 2.243 122.166 119.914 0.015 0.000 2.475 31 V HA -0.045 4.126 4.120 0.086 0.000 0.292 31 V C 0.883 176.978 176.094 0.002 0.000 1.003 31 V CA 0.299 62.612 62.300 0.022 0.000 1.120 31 V CB -0.171 31.666 31.823 0.022 0.000 0.937 31 V HN 0.041 nan 8.190 nan 0.000 0.476 32 R N 4.923 125.420 120.500 -0.006 0.000 2.234 32 R HA 0.315 4.706 4.340 0.086 0.000 0.324 32 R C 0.449 176.654 176.300 -0.159 0.000 1.054 32 R CA -0.349 55.669 56.100 -0.137 0.000 0.912 32 R CB 1.150 31.301 30.300 -0.249 0.000 1.030 32 R HN 0.632 nan 8.270 nan 0.000 0.455 33 K N 0.938 121.240 120.400 -0.164 0.000 2.391 33 K HA 0.161 4.533 4.320 0.086 0.000 0.197 33 K C -0.028 176.525 176.600 -0.078 0.000 1.087 33 K CA 0.187 56.444 56.287 -0.050 0.000 1.012 33 K CB 1.176 33.678 32.500 0.002 0.000 0.925 33 K HN 0.206 nan 8.250 nan 0.000 0.547 34 V N 1.935 121.710 119.914 -0.232 0.000 2.398 34 V HA 0.343 4.514 4.120 0.086 0.000 0.286 34 V C -1.051 174.843 176.094 -0.334 0.000 1.026 34 V CA -0.687 61.530 62.300 -0.140 0.000 0.868 34 V CB 0.685 32.476 31.823 -0.053 0.000 0.982 34 V HN 0.054 nan 8.190 nan 0.000 0.443 35 Y N 3.493 123.851 120.300 0.096 0.000 2.545 35 Y HA 0.589 5.190 4.550 0.085 0.000 0.348 35 Y C 0.146 176.105 175.900 0.098 0.000 1.002 35 Y CA -0.942 57.212 58.100 0.089 0.000 1.039 35 Y CB 2.104 40.618 38.460 0.090 0.000 1.271 35 Y HN 0.432 nan 8.280 nan 0.000 0.467 36 I N 2.429 123.154 120.570 0.257 0.000 2.308 36 I HA 0.058 4.279 4.170 0.086 0.000 0.293 36 I C 1.145 177.359 176.117 0.161 0.000 1.078 36 I CA -0.066 61.338 61.300 0.174 0.000 1.292 36 I CB 1.137 39.202 38.000 0.108 0.000 1.423 36 I HN 0.876 nan 8.210 nan 0.000 0.493 37 T N 1.306 115.967 114.554 0.179 0.000 2.821 37 T HA -0.091 4.311 4.350 0.086 0.000 0.267 37 T C 0.452 175.180 174.700 0.046 0.000 1.046 37 T CA 1.114 63.299 62.100 0.142 0.000 1.139 37 T CB -0.068 68.967 68.868 0.277 0.000 0.871 37 T HN 0.735 nan 8.240 nan 0.000 0.454 38 D N -0.817 119.619 120.400 0.059 0.000 2.825 38 D HA 0.227 4.918 4.640 0.086 0.000 0.327 38 D C -0.099 176.204 176.300 0.006 0.000 1.277 38 D CA -0.641 53.372 54.000 0.021 0.000 0.950 38 D CB 0.397 41.202 40.800 0.009 0.000 1.438 38 D HN -0.191 nan 8.370 nan 0.000 0.526 39 D N -1.089 119.287 120.400 -0.040 0.000 2.149 39 D HA -0.108 4.583 4.640 0.086 0.000 0.198 39 D C 0.549 176.600 176.300 -0.416 0.000 0.990 39 D CA 1.499 55.357 54.000 -0.238 0.000 0.839 39 D CB -0.106 40.522 40.800 -0.287 0.000 0.948 39 D HN 0.411 nan 8.370 nan 0.000 0.460 40 Y N -0.664 119.699 120.300 0.104 0.000 2.636 40 Y HA 0.219 4.818 4.550 0.083 0.000 0.260 40 Y C 0.366 176.393 175.900 0.211 0.000 1.177 40 Y CA -0.327 57.865 58.100 0.153 0.000 1.209 40 Y CB 0.640 39.209 38.460 0.182 0.000 1.166 40 Y HN -0.180 nan 8.280 nan 0.000 0.531 41 T N -1.816 112.900 114.554 0.270 0.000 2.894 41 T HA 0.899 5.300 4.350 0.086 0.000 0.309 41 T C -0.894 173.948 174.700 0.237 0.000 1.208 41 T CA -0.818 61.460 62.100 0.296 0.000 1.016 41 T CB 2.101 71.175 68.868 0.344 0.000 1.192 41 T HN 0.063 nan 8.240 nan 0.000 0.491 42 A N 1.467 124.437 122.820 0.249 0.000 2.549 42 A HA 0.930 5.301 4.320 0.086 0.000 0.297 42 A C -0.104 177.621 177.584 0.235 0.000 1.061 42 A CA -0.644 51.529 52.037 0.226 0.000 0.690 42 A CB 1.682 20.791 19.000 0.180 0.000 1.287 42 A HN 1.676 nan 8.150 nan 0.000 0.402 43 T N -0.764 113.937 114.554 0.245 0.000 2.841 43 T HA 0.765 5.167 4.350 0.086 0.000 0.283 43 T C 0.012 174.838 174.700 0.209 0.000 1.000 43 T CA -0.009 62.229 62.100 0.229 0.000 0.977 43 T CB 1.631 70.660 68.868 0.270 0.000 0.979 43 T HN 1.666 nan 8.240 nan 0.000 0.446 44 G N 2.075 110.967 108.800 0.152 0.000 2.452 44 G HA2 0.665 4.677 3.960 0.086 0.000 0.324 44 G HA3 0.665 4.677 3.960 0.086 0.000 0.324 44 G C -1.304 173.636 174.900 0.067 0.000 1.214 44 G CA -0.870 44.296 45.100 0.111 0.000 0.947 44 G HN 0.744 nan 8.290 nan 0.000 0.478 45 I N 1.064 121.664 120.570 0.049 0.000 2.465 45 I HA 0.455 4.676 4.170 0.086 0.000 0.291 45 I C 0.673 176.788 176.117 -0.003 0.000 1.014 45 I CA -0.833 60.452 61.300 -0.026 0.000 1.093 45 I CB 2.314 40.263 38.000 -0.086 0.000 1.267 45 I HN 0.566 nan 8.210 nan 0.000 0.431 46 A N 4.847 127.659 122.820 -0.014 0.000 3.077 46 A HA 0.706 5.077 4.320 0.086 0.000 0.255 46 A C 0.591 178.171 177.584 -0.007 0.000 1.728 46 A CA 0.353 52.390 52.037 0.000 0.000 1.383 46 A CB -1.269 17.734 19.000 0.005 0.000 1.097 46 A HN 0.876 nan 8.150 nan 0.000 0.634 47 G N -0.651 108.149 108.800 -0.000 0.000 3.021 47 G HA2 0.568 4.579 3.960 0.086 0.000 0.290 47 G HA3 0.568 4.579 3.960 0.086 0.000 0.290 47 G C 0.140 175.051 174.900 0.017 0.000 1.291 47 G CA 0.223 45.322 45.100 -0.002 0.000 0.834 47 G HN 0.694 nan 8.290 nan 0.000 0.564 48 T N -1.806 112.759 114.554 0.018 0.000 2.795 48 T HA 0.405 4.806 4.350 0.086 0.000 0.314 48 T C 1.886 176.617 174.700 0.052 0.000 1.069 48 T CA 0.995 63.112 62.100 0.028 0.000 1.071 48 T CB 1.000 69.882 68.868 0.022 0.000 0.988 48 T HN 1.403 nan 8.240 nan 0.000 0.543 49 A N 2.044 124.899 122.820 0.058 0.000 1.892 49 A HA 0.074 4.445 4.320 0.086 0.000 0.218 49 A C 2.741 180.389 177.584 0.106 0.000 1.188 49 A CA 2.336 54.427 52.037 0.090 0.000 0.631 49 A CB -1.635 17.411 19.000 0.077 0.000 0.822 49 A HN 1.356 nan 8.150 nan 0.000 0.447 50 A N -0.722 122.140 122.820 0.069 0.000 1.877 50 A HA 0.012 4.384 4.320 0.086 0.000 0.216 50 A C 2.247 179.867 177.584 0.060 0.000 1.186 50 A CA 1.797 53.867 52.037 0.055 0.000 0.620 50 A CB -1.025 17.997 19.000 0.036 0.000 0.822 50 A HN 0.437 nan 8.150 nan 0.000 0.443 51 V N 0.022 119.971 119.914 0.058 0.000 2.287 51 V HA -0.288 3.883 4.120 0.086 0.000 0.248 51 V C 3.066 179.221 176.094 0.102 0.000 1.053 51 V CA 2.068 64.403 62.300 0.059 0.000 1.027 51 V CB -1.342 30.491 31.823 0.017 0.000 0.646 51 V HN 0.623 nan 8.190 nan 0.000 0.447 52 A N 0.076 122.972 122.820 0.126 0.000 1.908 52 A HA -0.151 4.221 4.320 0.086 0.000 0.218 52 A C 2.329 180.061 177.584 0.247 0.000 1.181 52 A CA 2.334 54.502 52.037 0.217 0.000 0.627 52 A CB -0.630 18.527 19.000 0.262 0.000 0.818 52 A HN 0.431 nan 8.150 nan 0.000 0.445 53 V N -0.676 119.308 119.914 0.117 0.000 2.255 53 V HA -0.146 4.026 4.120 0.086 0.000 0.243 53 V C 2.307 178.324 176.094 -0.129 0.000 1.038 53 V CA 1.640 63.799 62.300 -0.235 0.000 1.008 53 V CB -1.111 30.584 31.823 -0.213 0.000 0.645 53 V HN 0.414 nan 8.190 nan 0.000 0.449 54 E N -0.017 120.173 120.200 -0.018 0.000 2.171 54 E HA -0.232 4.169 4.350 0.086 0.000 0.197 54 E C 1.917 178.541 176.600 0.040 0.000 0.997 54 E CA 1.732 58.133 56.400 0.001 0.000 0.810 54 E CB -0.382 29.334 29.700 0.027 0.000 0.738 54 E HN 0.708 nan 8.360 nan 0.000 0.467 55 F N 0.899 120.824 119.950 -0.043 0.000 2.118 55 F HA -0.040 4.537 4.527 0.083 0.000 0.293 55 F C 2.307 178.105 175.800 -0.002 0.000 1.102 55 F CA 1.316 59.298 58.000 -0.030 0.000 1.247 55 F CB -0.244 38.733 39.000 -0.038 0.000 1.017 55 F HN -0.015 nan 8.300 nan 0.000 0.475 56 A N 0.780 123.669 122.820 0.115 0.000 1.883 56 A HA -0.262 4.109 4.320 0.086 0.000 0.217 56 A C 2.304 179.851 177.584 -0.062 0.000 1.186 56 A CA 2.003 54.067 52.037 0.046 0.000 0.624 56 A CB -0.999 18.059 19.000 0.097 0.000 0.822 56 A HN 0.492 nan 8.150 nan 0.000 0.444 57 R N -1.007 119.419 120.500 -0.122 0.000 2.094 57 R HA -0.177 4.215 4.340 0.086 0.000 0.239 57 R C 2.081 178.316 176.300 -0.108 0.000 1.137 57 R CA 1.867 57.894 56.100 -0.120 0.000 0.943 57 R CB -0.476 29.750 30.300 -0.124 0.000 0.850 57 R HN 0.434 nan 8.270 nan 0.000 0.433 58 L N 0.005 121.149 121.223 -0.132 0.000 1.989 58 L HA -0.216 4.176 4.340 0.086 0.000 0.211 58 L C 2.043 178.828 176.870 -0.142 0.000 1.071 58 L CA 1.867 56.620 54.840 -0.146 0.000 0.749 58 L CB -1.123 40.828 42.059 -0.179 0.000 0.890 58 L HN 0.267 nan 8.230 nan 0.000 0.431 59 Y N 0.309 120.391 120.300 -0.363 0.000 2.165 59 Y HA -0.217 4.384 4.550 0.084 0.000 0.286 59 Y C 2.372 178.172 175.900 -0.166 0.000 1.155 59 Y CA 1.632 59.540 58.100 -0.319 0.000 1.164 59 Y CB -0.710 37.506 38.460 -0.408 0.000 0.978 59 Y HN 0.276 nan 8.280 nan 0.000 0.513 60 A N -1.100 121.630 122.820 -0.150 0.000 1.930 60 A HA -0.099 4.272 4.320 0.086 0.000 0.217 60 A C 2.404 179.898 177.584 -0.151 0.000 1.175 60 A CA 1.705 53.639 52.037 -0.171 0.000 0.627 60 A CB -1.191 17.768 19.000 -0.069 0.000 0.815 60 A HN 0.308 nan 8.150 nan 0.000 0.443 61 V N 0.026 119.869 119.914 -0.117 0.000 2.358 61 V HA -0.228 3.944 4.120 0.086 0.000 0.246 61 V C 2.490 178.546 176.094 -0.063 0.000 1.047 61 V CA 2.089 64.343 62.300 -0.077 0.000 1.035 61 V CB -0.654 31.120 31.823 -0.081 0.000 0.658 61 V HN 0.583 nan 8.190 nan 0.000 0.452 62 E N -0.025 120.104 120.200 -0.119 0.000 2.049 62 E HA -0.235 4.166 4.350 0.086 0.000 0.198 62 E C 2.266 178.832 176.600 -0.056 0.000 1.007 62 E CA 1.658 58.007 56.400 -0.087 0.000 0.809 62 E CB -0.247 29.383 29.700 -0.117 0.000 0.749 62 E HN 0.500 nan 8.360 nan 0.000 0.450 63 L N 0.451 121.540 121.223 -0.224 0.000 1.989 63 L HA -0.242 4.150 4.340 0.086 0.000 0.211 63 L C 2.748 179.608 176.870 -0.016 0.000 1.071 63 L CA 1.759 56.483 54.840 -0.193 0.000 0.749 63 L CB -0.552 41.297 42.059 -0.350 0.000 0.890 63 L HN 0.218 nan 8.230 nan 0.000 0.431 64 E N -0.678 119.511 120.200 -0.018 0.000 2.072 64 E HA -0.280 4.121 4.350 0.086 0.000 0.191 64 E C 2.257 178.896 176.600 0.065 0.000 0.985 64 E CA 1.008 57.422 56.400 0.023 0.000 0.801 64 E CB -0.221 29.481 29.700 0.004 0.000 0.750 64 E HN 0.450 nan 8.360 nan 0.000 0.452 65 H N -0.572 118.489 119.070 -0.015 0.000 2.321 65 H HA -0.262 4.345 4.556 0.085 0.000 0.295 65 H C 1.990 177.331 175.328 0.021 0.000 1.102 65 H CA 2.227 58.272 56.048 -0.005 0.000 1.266 65 H CB -0.384 29.372 29.762 -0.009 0.000 1.363 65 H HN 0.414 nan 8.280 nan 0.000 0.492 66 Y N 1.356 121.645 120.300 -0.017 0.000 2.181 66 Y HA -0.202 4.401 4.550 0.088 0.000 0.288 66 Y C 2.842 178.684 175.900 -0.097 0.000 1.146 66 Y CA 2.075 60.130 58.100 -0.075 0.000 1.164 66 Y CB -0.293 38.147 38.460 -0.033 0.000 0.982 66 Y HN 0.331 nan 8.280 nan 0.000 0.515 67 E N 0.290 120.558 120.200 0.114 0.000 2.077 67 E HA -0.236 4.166 4.350 0.086 0.000 0.193 67 E C 2.053 178.588 176.600 -0.108 0.000 0.989 67 E CA 1.454 57.871 56.400 0.027 0.000 0.800 67 E CB -0.071 29.677 29.700 0.081 0.000 0.746 67 E HN 0.501 nan 8.360 nan 0.000 0.452 68 K N 0.176 120.506 120.400 -0.118 0.000 2.097 68 K HA -0.123 4.248 4.320 0.086 0.000 0.206 68 K C 2.296 178.774 176.600 -0.203 0.000 1.049 68 K CA 1.071 57.276 56.287 -0.136 0.000 0.933 68 K CB -0.084 32.344 32.500 -0.119 0.000 0.717 68 K HN 0.238 nan 8.250 nan 0.000 0.442 69 L N 0.761 121.795 121.223 -0.315 0.000 2.072 69 L HA -0.142 4.250 4.340 0.086 0.000 0.205 69 L C 1.778 178.458 176.870 -0.316 0.000 1.079 69 L CA 1.090 55.730 54.840 -0.334 0.000 0.752 69 L CB -0.064 41.738 42.059 -0.428 0.000 0.906 69 L HN 0.153 nan 8.230 nan 0.000 0.436 70 E N -1.030 118.914 120.200 -0.427 0.000 2.498 70 E HA 0.148 4.549 4.350 0.086 0.000 0.203 70 E C 1.466 177.941 176.600 -0.208 0.000 1.013 70 E CA 0.751 56.924 56.400 -0.378 0.000 0.927 70 E CB 1.115 30.411 29.700 -0.673 0.000 1.012 70 E HN 0.428 nan 8.360 nan 0.000 0.482 71 G N 1.234 109.941 108.800 -0.156 0.000 2.320 71 G HA2 -0.313 3.698 3.960 0.086 0.000 0.242 71 G HA3 -0.313 3.698 3.960 0.086 0.000 0.242 71 G C 0.560 175.451 174.900 -0.014 0.000 1.033 71 G CA 0.529 45.588 45.100 -0.069 0.000 0.620 71 G HN 0.326 nan 8.290 nan 0.000 0.517 72 V N -2.649 117.271 119.914 0.009 0.000 3.074 72 V HA 0.930 5.101 4.120 0.086 0.000 0.314 72 V C -2.698 173.510 176.094 0.191 0.000 1.117 72 V CA -2.565 59.792 62.300 0.094 0.000 1.014 72 V CB 1.976 33.868 31.823 0.116 0.000 1.057 72 V HN 0.085 nan 8.190 nan 0.000 0.438 73 P HA 0.438 nan 4.420 nan 0.000 0.276 73 P C -0.355 177.007 177.300 0.103 0.000 1.244 73 P CA -0.502 62.696 63.100 0.164 0.000 0.801 73 P CB 0.503 32.256 31.700 0.089 0.000 1.006 74 L N 0.735 121.892 121.223 -0.111 0.000 2.483 74 L HA 0.119 4.511 4.340 0.086 0.000 0.275 74 L C 1.413 178.171 176.870 -0.186 0.000 1.220 74 L CA 0.052 54.703 54.840 -0.316 0.000 0.833 74 L CB -0.230 41.519 42.059 -0.517 0.000 1.102 74 L HN 0.492 nan 8.230 nan 0.000 0.490 75 T N -1.525 112.927 114.554 -0.171 0.000 2.802 75 T HA -0.018 4.383 4.350 0.086 0.000 0.305 75 T C 0.937 175.568 174.700 -0.115 0.000 1.053 75 T CA -0.224 61.784 62.100 -0.153 0.000 1.058 75 T CB 0.421 69.243 68.868 -0.076 0.000 0.988 75 T HN 0.429 nan 8.240 nan 0.000 0.539 76 F N 1.833 121.673 119.950 -0.184 0.000 2.065 76 F HA -0.032 4.558 4.527 0.104 0.000 0.298 76 F C 2.711 178.428 175.800 -0.137 0.000 1.112 76 F CA 2.033 59.954 58.000 -0.132 0.000 1.212 76 F CB -1.142 37.791 39.000 -0.111 0.000 0.975 76 F HN 0.789 nan 8.300 nan 0.000 0.476 77 A N 0.232 122.993 122.820 -0.099 0.000 1.927 77 A HA -0.217 4.154 4.320 0.086 0.000 0.220 77 A C 2.521 179.920 177.584 -0.308 0.000 1.185 77 A CA 2.108 54.014 52.037 -0.220 0.000 0.639 77 A CB -1.874 17.059 19.000 -0.112 0.000 0.820 77 A HN 0.544 nan 8.150 nan 0.000 0.451 78 G N -0.539 108.109 108.800 -0.255 0.000 2.421 78 G HA2 -0.251 3.760 3.960 0.086 0.000 0.216 78 G HA3 -0.251 3.760 3.960 0.086 0.000 0.216 78 G C 1.668 176.386 174.900 -0.303 0.000 1.171 78 G CA 1.152 46.087 45.100 -0.274 0.000 0.775 78 G HN 0.609 nan 8.290 nan 0.000 0.543 79 K N -0.002 120.193 120.400 -0.342 0.000 2.032 79 K HA -0.014 4.357 4.320 0.086 0.000 0.209 79 K C 2.444 178.910 176.600 -0.225 0.000 1.048 79 K CA 1.154 57.277 56.287 -0.274 0.000 0.927 79 K CB -0.303 32.004 32.500 -0.322 0.000 0.712 79 K HN 0.322 nan 8.250 nan 0.000 0.441 80 I N 1.474 121.764 120.570 -0.467 0.000 2.163 80 I HA -0.329 3.893 4.170 0.086 0.000 0.243 80 I C 2.328 178.236 176.117 -0.347 0.000 1.085 80 I CA 1.072 62.112 61.300 -0.433 0.000 1.347 80 I CB -0.428 37.168 38.000 -0.674 0.000 1.044 80 I HN 0.243 nan 8.210 nan 0.000 0.408 81 N N 1.174 119.651 118.700 -0.371 0.000 2.018 81 N HA -0.215 4.576 4.740 0.086 0.000 0.196 81 N C 1.923 177.367 175.510 -0.111 0.000 1.043 81 N CA 1.658 54.555 53.050 -0.256 0.000 0.856 81 N CB -0.098 38.265 38.487 -0.208 0.000 1.042 81 N HN 0.078 nan 8.380 nan 0.000 0.423 82 R N 0.651 121.104 120.500 -0.079 0.000 2.105 82 R HA -0.091 4.301 4.340 0.086 0.000 0.239 82 R C 2.214 178.552 176.300 0.065 0.000 1.135 82 R CA 0.498 56.598 56.100 0.000 0.000 0.967 82 R CB -1.402 28.895 30.300 -0.006 0.000 0.861 82 R HN 0.404 nan 8.270 nan 0.000 0.442 83 L N 0.422 121.699 121.223 0.090 0.000 1.989 83 L HA -0.186 4.205 4.340 0.086 0.000 0.211 83 L C 2.267 179.120 176.870 -0.029 0.000 1.071 83 L CA 1.893 56.686 54.840 -0.078 0.000 0.749 83 L CB -0.570 41.379 42.059 -0.184 0.000 0.890 83 L HN 0.202 nan 8.230 nan 0.000 0.431 84 A N -0.001 122.888 122.820 0.116 0.000 1.902 84 A HA -0.235 4.137 4.320 0.086 0.000 0.217 84 A C 2.093 179.752 177.584 0.125 0.000 1.181 84 A CA 1.761 53.960 52.037 0.269 0.000 0.623 84 A CB -0.710 18.483 19.000 0.322 0.000 0.818 84 A HN 0.491 nan 8.150 nan 0.000 0.443 85 I N -0.931 119.679 120.570 0.067 0.000 2.208 85 I HA -0.316 3.905 4.170 0.086 0.000 0.245 85 I C 2.729 178.867 176.117 0.034 0.000 1.097 85 I CA 2.001 63.331 61.300 0.049 0.000 1.363 85 I CB -0.227 37.789 38.000 0.027 0.000 1.051 85 I HN 0.528 nan 8.210 nan 0.000 0.413 86 M N 0.307 119.917 119.600 0.016 0.000 2.117 86 M HA -0.193 4.339 4.480 0.086 0.000 0.262 86 M C 2.271 178.601 176.300 0.049 0.000 1.065 86 M CA 1.824 57.130 55.300 0.011 0.000 1.114 86 M CB -0.026 32.548 32.600 -0.044 0.000 1.361 86 M HN 0.013 nan 8.290 nan 0.000 0.408 87 V N 0.853 120.772 119.914 0.009 0.000 2.255 87 V HA -0.294 3.878 4.120 0.086 0.000 0.247 87 V C 2.391 178.479 176.094 -0.010 0.000 1.051 87 V CA 2.187 64.452 62.300 -0.058 0.000 1.018 87 V CB -0.842 30.772 31.823 -0.349 0.000 0.641 87 V HN 0.516 nan 8.190 nan 0.000 0.445 88 R N -0.022 120.497 120.500 0.032 0.000 2.120 88 R HA -0.104 4.287 4.340 0.086 0.000 0.234 88 R C 2.424 178.744 176.300 0.033 0.000 1.123 88 R CA 1.272 57.401 56.100 0.048 0.000 0.975 88 R CB -0.759 29.587 30.300 0.077 0.000 0.866 88 R HN 0.617 nan 8.270 nan 0.000 0.446 89 G N 1.073 109.892 108.800 0.031 0.000 2.422 89 G HA2 -0.251 3.761 3.960 0.086 0.000 0.218 89 G HA3 -0.251 3.761 3.960 0.086 0.000 0.218 89 G C 1.172 176.086 174.900 0.023 0.000 1.146 89 G CA 0.677 45.792 45.100 0.025 0.000 0.769 89 G HN 0.263 nan 8.290 nan 0.000 0.547 90 N N 0.054 118.771 118.700 0.027 0.000 2.446 90 N HA 0.098 4.889 4.740 0.086 0.000 0.179 90 N C 1.977 177.490 175.510 0.005 0.000 1.054 90 N CA 0.228 53.291 53.050 0.023 0.000 0.905 90 N CB 0.046 38.558 38.487 0.042 0.000 0.973 90 N HN 0.285 nan 8.380 nan 0.000 0.448 91 L N -0.187 121.037 121.223 0.002 0.000 2.509 91 L HA 0.189 4.581 4.340 0.086 0.000 0.222 91 L C 1.518 178.392 176.870 0.007 0.000 1.123 91 L CA 0.232 55.072 54.840 -0.000 0.000 0.856 91 L CB 0.004 42.065 42.059 0.002 0.000 0.985 91 L HN 0.044 nan 8.230 nan 0.000 0.456 92 A N -0.458 122.369 122.820 0.011 0.000 2.387 92 A HA 0.593 4.964 4.320 0.086 0.000 0.234 92 A C 0.905 178.494 177.584 0.008 0.000 1.253 92 A CA 0.342 52.386 52.037 0.011 0.000 0.894 92 A CB -0.072 18.937 19.000 0.014 0.000 0.963 92 A HN 0.236 nan 8.150 nan 0.000 0.508 100 A N 1.651 124.406 122.820 -0.107 0.000 2.506 100 A HA 0.677 5.048 4.320 0.086 0.000 0.320 100 A C -0.406 177.039 177.584 -0.232 0.000 1.424 100 A CA -0.182 51.761 52.037 -0.156 0.000 1.044 100 A CB 0.160 19.048 19.000 -0.185 0.000 1.140 100 A HN 0.242 nan 8.150 nan 0.000 0.538 101 L N 4.676 125.806 121.223 -0.154 0.000 2.255 101 L HA 0.420 4.811 4.340 0.086 0.000 0.289 101 L C -2.189 174.608 176.870 -0.122 0.000 1.046 101 L CA -2.156 52.604 54.840 -0.135 0.000 0.816 101 L CB 0.566 42.617 42.059 -0.012 0.000 1.197 101 L HN 0.378 nan 8.230 nan 0.000 0.427 102 P HA 0.294 nan 4.420 nan 0.000 0.274 102 P C -0.711 176.661 177.300 0.120 0.000 1.237 102 P CA -0.499 62.517 63.100 -0.140 0.000 0.793 102 P CB 1.182 32.687 31.700 -0.325 0.000 0.977 103 L N 2.253 123.551 121.223 0.125 0.000 2.381 103 L HA 0.507 4.899 4.340 0.086 0.000 0.274 103 L C -1.199 175.782 176.870 0.184 0.000 0.988 103 L CA -1.090 53.851 54.840 0.169 0.000 0.824 103 L CB 1.685 43.816 42.059 0.119 0.000 1.263 103 L HN 0.265 nan 8.230 nan 0.000 0.410 104 L N 4.838 126.192 121.223 0.219 0.000 2.333 104 L HA 0.814 5.205 4.340 0.086 0.000 0.280 104 L C -0.578 176.435 176.870 0.237 0.000 1.004 104 L CA 0.030 55.005 54.840 0.226 0.000 0.820 104 L CB 1.650 43.849 42.059 0.234 0.000 1.247 104 L HN 0.641 nan 8.230 nan 0.000 0.416 105 A N 3.298 126.261 122.820 0.238 0.000 2.350 105 A HA 0.971 5.343 4.320 0.086 0.000 0.324 105 A C -0.271 177.482 177.584 0.281 0.000 1.118 105 A CA 0.108 52.281 52.037 0.226 0.000 0.783 105 A CB 1.380 20.489 19.000 0.182 0.000 1.236 105 A HN 1.000 nan 8.150 nan 0.000 0.457 106 G N -0.675 108.281 108.800 0.259 0.000 2.660 106 G HA2 0.524 4.535 3.960 0.086 0.000 0.290 106 G HA3 0.524 4.535 3.960 0.086 0.000 0.290 106 G C -2.156 172.798 174.900 0.090 0.000 1.432 106 G CA -0.394 44.887 45.100 0.302 0.000 0.807 106 G HN 0.860 nan 8.290 nan 0.000 0.485 107 Y N 0.794 121.111 120.300 0.029 0.000 2.338 107 Y HA 0.528 5.136 4.550 0.097 0.000 0.333 107 Y C -1.013 174.772 175.900 -0.192 0.000 0.968 107 Y CA -0.820 57.235 58.100 -0.074 0.000 1.123 107 Y CB 2.278 40.809 38.460 0.118 0.000 1.165 107 Y HN 0.467 nan 8.280 nan 0.000 0.452 108 D N 6.625 126.672 120.400 -0.589 0.000 2.428 108 D HA 0.148 4.840 4.640 0.086 0.000 0.221 108 D C 1.206 177.342 176.300 -0.273 0.000 1.123 108 D CA -0.176 53.581 54.000 -0.404 0.000 0.869 108 D CB 0.502 41.019 40.800 -0.471 0.000 1.032 108 D HN 0.649 nan 8.370 nan 0.000 0.506 109 I N 1.293 121.789 120.570 -0.123 0.000 2.394 109 I HA -0.160 4.061 4.170 0.086 0.000 0.251 109 I C 0.973 177.165 176.117 0.125 0.000 1.136 109 I CA 0.728 62.033 61.300 0.009 0.000 1.425 109 I CB -0.556 37.376 38.000 -0.114 0.000 1.079 109 I HN 0.266 nan 8.210 nan 0.000 0.425 110 H N 2.129 121.146 119.070 -0.089 0.000 2.567 110 H HA 0.332 4.939 4.556 0.084 0.000 0.276 110 H C 1.085 176.370 175.328 -0.071 0.000 1.016 110 H CA -0.161 55.852 56.048 -0.058 0.000 1.186 110 H CB -0.672 29.072 29.762 -0.032 0.000 1.351 110 H HN 0.453 nan 8.280 nan 0.000 0.605 111 A N 0.464 123.283 122.820 -0.003 0.000 2.388 111 A HA 0.261 4.633 4.320 0.086 0.000 0.257 111 A C 1.624 179.178 177.584 -0.049 0.000 1.095 111 A CA 0.231 52.227 52.037 -0.068 0.000 0.791 111 A CB 0.384 19.274 19.000 -0.183 0.000 1.029 111 A HN 0.454 nan 8.150 nan 0.000 0.489 112 S N 1.395 117.071 115.700 -0.041 0.000 2.353 112 S HA -0.149 4.373 4.470 0.086 0.000 0.222 112 S C 0.632 175.213 174.600 -0.032 0.000 1.035 112 S CA 1.464 59.646 58.200 -0.030 0.000 1.025 112 S CB -0.393 62.793 63.200 -0.024 0.000 0.902 112 S HN 0.800 nan 8.310 nan 0.000 0.440 113 D N 2.574 122.946 120.400 -0.047 0.000 2.373 113 D HA 0.414 5.105 4.640 0.086 0.000 0.227 113 D C -2.209 174.053 176.300 -0.062 0.000 1.091 113 D CA -2.704 51.271 54.000 -0.042 0.000 0.840 113 D CB 1.590 42.366 40.800 -0.039 0.000 1.060 113 D HN -0.018 nan 8.370 nan 0.000 0.502 114 P HA -0.062 nan 4.420 nan 0.000 0.230 114 P C 1.185 178.500 177.300 0.026 0.000 1.158 114 P CA 0.553 63.668 63.100 0.024 0.000 0.769 114 P CB 0.407 32.167 31.700 0.099 0.000 0.807 115 Q N -0.209 119.591 119.800 0.000 0.000 2.079 115 Q HA -0.030 4.361 4.340 0.086 0.000 0.200 115 Q C 1.293 177.264 176.000 -0.048 0.000 0.974 115 Q CA 1.625 57.430 55.803 0.003 0.000 0.840 115 Q CB -0.598 28.145 28.738 0.008 0.000 0.898 115 Q HN 0.331 nan 8.270 nan 0.000 0.430 116 S N -1.062 114.586 115.700 -0.087 0.000 2.484 116 S HA 0.561 5.082 4.470 0.086 0.000 0.242 116 S C 0.791 175.253 174.600 -0.229 0.000 1.158 116 S CA 0.044 58.171 58.200 -0.122 0.000 1.162 116 S CB 0.813 63.967 63.200 -0.078 0.000 0.850 116 S HN 0.232 nan 8.310 nan 0.000 0.477 117 A N 0.901 123.498 122.820 -0.371 0.000 2.275 117 A HA 0.588 4.959 4.320 0.086 0.000 0.212 117 A C 1.290 178.425 177.584 -0.749 0.000 1.201 117 A CA 0.094 51.729 52.037 -0.671 0.000 0.843 117 A CB -0.606 17.722 19.000 -1.119 0.000 0.873 117 A HN 0.708 nan 8.150 nan 0.000 0.492 118 G N 0.103 108.632 108.800 -0.451 0.000 2.491 118 G HA2 0.452 4.463 3.960 0.086 0.000 0.242 118 G HA3 0.452 4.463 3.960 0.086 0.000 0.242 118 G C -0.145 174.588 174.900 -0.278 0.000 1.266 118 G CA -0.313 44.615 45.100 -0.288 0.000 0.844 118 G HN 0.255 nan 8.290 nan 0.000 0.571 119 R N 0.758 121.120 120.500 -0.230 0.000 2.604 119 R HA 0.442 4.834 4.340 0.086 0.000 0.281 119 R C -1.065 175.245 176.300 0.017 0.000 1.020 119 R CA -0.676 55.306 56.100 -0.195 0.000 0.899 119 R CB 2.198 32.148 30.300 -0.583 0.000 1.205 119 R HN 0.479 nan 8.270 nan 0.000 0.450 120 I N 2.179 122.788 120.570 0.066 0.000 2.499 120 I HA 0.449 4.671 4.170 0.086 0.000 0.288 120 I C -0.621 175.573 176.117 0.127 0.000 1.048 120 I CA -1.105 60.262 61.300 0.111 0.000 1.062 120 I CB 2.483 40.523 38.000 0.066 0.000 1.238 120 I HN 0.094 nan 8.210 nan 0.000 0.426 121 V N 4.623 124.631 119.914 0.156 0.000 2.638 121 V HA 0.550 4.721 4.120 0.086 0.000 0.306 121 V C -0.176 175.966 176.094 0.080 0.000 1.052 121 V CA -0.428 61.939 62.300 0.111 0.000 0.885 121 V CB 2.140 34.041 31.823 0.131 0.000 0.999 121 V HN 0.902 nan 8.190 nan 0.000 0.424 122 S N 3.570 119.253 115.700 -0.028 0.000 2.671 122 S HA 0.900 5.421 4.470 0.086 0.000 0.299 122 S C -1.233 173.286 174.600 -0.135 0.000 1.116 122 S CA -0.690 57.538 58.200 0.047 0.000 0.912 122 S CB 2.128 65.352 63.200 0.040 0.000 1.130 122 S HN 0.286 nan 8.310 nan 0.000 0.501 123 F N 1.242 121.213 119.950 0.036 0.000 2.532 123 F HA 0.469 5.050 4.527 0.090 0.000 0.321 123 F C 0.226 176.024 175.800 -0.003 0.000 1.089 123 F CA -0.765 57.255 58.000 0.033 0.000 0.926 123 F CB 1.642 40.658 39.000 0.027 0.000 1.168 123 F HN 0.777 nan 8.300 nan 0.000 0.459 124 D N 1.173 121.647 120.400 0.124 0.000 2.451 124 D HA 0.386 5.077 4.640 0.086 0.000 0.259 124 D C 1.166 177.504 176.300 0.063 0.000 1.201 124 D CA -0.313 53.717 54.000 0.050 0.000 1.028 124 D CB 0.392 41.185 40.800 -0.011 0.000 1.095 124 D HN 0.550 nan 8.370 nan 0.000 0.539 125 A N 0.073 122.908 122.820 0.025 0.000 1.958 125 A HA -0.069 4.303 4.320 0.086 0.000 0.221 125 A C 1.997 179.595 177.584 0.024 0.000 1.178 125 A CA 2.521 54.568 52.037 0.017 0.000 0.642 125 A CB -1.237 17.764 19.000 0.001 0.000 0.816 125 A HN 0.768 nan 8.150 nan 0.000 0.453 126 A N -2.173 120.666 122.820 0.031 0.000 2.379 126 A HA 0.463 4.834 4.320 0.086 0.000 0.236 126 A C 1.567 179.194 177.584 0.070 0.000 1.272 126 A CA 0.974 53.032 52.037 0.035 0.000 0.886 126 A CB -0.901 18.109 19.000 0.018 0.000 0.962 126 A HN 1.977 nan 8.150 nan 0.000 0.504 127 G N -1.310 107.561 108.800 0.118 0.000 2.147 127 G HA2 -0.039 3.972 3.960 0.086 0.000 0.244 127 G HA3 -0.039 3.972 3.960 0.086 0.000 0.244 127 G C 0.556 175.654 174.900 0.330 0.000 1.005 127 G CA 0.141 45.367 45.100 0.210 0.000 0.713 127 G HN 1.409 nan 8.290 nan 0.000 0.515 128 G N 0.228 109.151 108.800 0.205 0.000 2.332 128 G HA2 0.559 4.570 3.960 0.086 0.000 0.310 128 G HA3 0.559 4.570 3.960 0.086 0.000 0.310 128 G C 0.698 175.574 174.900 -0.041 0.000 1.123 128 G CA -0.226 44.924 45.100 0.084 0.000 0.873 128 G HN 0.835 nan 8.290 nan 0.000 0.460 129 W N 1.613 122.761 121.300 -0.254 0.000 2.183 129 W HA 0.534 5.239 4.660 0.074 0.000 0.348 129 W C -0.626 175.654 176.519 -0.399 0.000 1.257 129 W CA -1.221 55.687 57.345 -0.729 0.000 1.324 129 W CB 0.423 29.457 29.460 -0.711 0.000 1.144 129 W HN 0.475 nan 8.180 nan 0.000 0.622 130 N N 1.117 119.667 118.700 -0.250 0.000 2.455 130 N HA 0.359 5.150 4.740 0.086 0.000 0.285 130 N C -1.576 173.926 175.510 -0.013 0.000 1.080 130 N CA -0.633 52.281 53.050 -0.227 0.000 0.932 130 N CB 1.966 40.324 38.487 -0.217 0.000 1.610 130 N HN 0.330 nan 8.380 nan 0.000 0.493 131 I N 2.103 122.696 120.570 0.038 0.000 2.365 131 I HA 0.209 4.431 4.170 0.086 0.000 0.291 131 I C -0.111 176.007 176.117 0.002 0.000 1.004 131 I CA -0.579 60.779 61.300 0.096 0.000 1.311 131 I CB 1.338 39.444 38.000 0.176 0.000 1.401 131 I HN 0.389 nan 8.210 nan 0.000 0.491 132 E N 5.969 126.165 120.200 -0.005 0.000 2.152 132 E HA 0.170 4.572 4.350 0.086 0.000 0.285 132 E C -0.090 176.470 176.600 -0.066 0.000 1.043 132 E CA 0.017 56.381 56.400 -0.060 0.000 0.839 132 E CB 1.106 30.764 29.700 -0.070 0.000 1.069 132 E HN 0.520 nan 8.360 nan 0.000 0.399 133 E N 1.554 121.703 120.200 -0.085 0.000 2.498 133 E HA 0.043 4.444 4.350 0.086 0.000 0.203 133 E C 0.675 177.219 176.600 -0.094 0.000 1.013 133 E CA 0.012 56.372 56.400 -0.068 0.000 0.927 133 E CB 0.537 30.208 29.700 -0.050 0.000 1.012 133 E HN 0.401 nan 8.360 nan 0.000 0.482 134 E N -0.099 119.994 120.200 -0.179 0.000 2.435 134 E HA 0.005 4.407 4.350 0.086 0.000 0.195 134 E C 1.160 177.552 176.600 -0.347 0.000 1.029 134 E CA 0.520 56.755 56.400 -0.275 0.000 0.865 134 E CB 0.465 29.898 29.700 -0.444 0.000 0.833 134 E HN 0.380 nan 8.360 nan 0.000 0.510 135 G N 0.792 109.442 108.800 -0.251 0.000 2.258 135 G HA2 -0.281 3.730 3.960 0.086 0.000 0.233 135 G HA3 -0.281 3.730 3.960 0.086 0.000 0.233 135 G C 0.029 174.783 174.900 -0.242 0.000 1.006 135 G CA 0.520 45.521 45.100 -0.166 0.000 0.620 135 G HN 0.332 nan 8.290 nan 0.000 0.511 136 Y N -1.402 118.701 120.300 -0.329 0.000 2.669 136 Y HA 0.911 5.511 4.550 0.083 0.000 0.335 136 Y C -0.376 175.453 175.900 -0.119 0.000 1.116 136 Y CA -1.112 56.846 58.100 -0.236 0.000 1.081 136 Y CB 1.241 39.500 38.460 -0.335 0.000 1.297 136 Y HN 0.488 nan 8.280 nan 0.000 0.484 137 Q N 0.933 120.825 119.800 0.152 0.000 2.721 137 Q HA 0.782 5.174 4.340 0.086 0.000 0.282 137 Q C -2.198 173.870 176.000 0.113 0.000 0.932 137 Q CA -0.123 55.733 55.803 0.089 0.000 0.816 137 Q CB 2.159 30.909 28.738 0.021 0.000 1.506 137 Q HN 1.411 nan 8.270 nan 0.000 0.399 138 A N 0.900 123.771 122.820 0.086 0.000 2.589 138 A HA 0.834 5.205 4.320 0.086 0.000 0.296 138 A C -1.352 176.264 177.584 0.052 0.000 1.062 138 A CA 0.009 52.091 52.037 0.075 0.000 0.686 138 A CB 1.163 20.211 19.000 0.080 0.000 1.282 138 A HN 1.417 nan 8.150 nan 0.000 0.404 139 V N -1.001 118.942 119.914 0.049 0.000 3.102 139 V HA 1.043 5.215 4.120 0.086 0.000 0.312 139 V C 0.372 176.484 176.094 0.031 0.000 1.135 139 V CA 0.038 62.359 62.300 0.035 0.000 1.022 139 V CB 0.977 32.823 31.823 0.038 0.000 1.056 139 V HN 2.963 nan 8.190 nan 0.000 0.436 140 G N 1.764 110.576 108.800 0.019 0.000 2.566 140 G HA2 0.062 4.074 3.960 0.086 0.000 0.599 140 G HA3 0.062 4.074 3.960 0.086 0.000 0.599 140 G C 0.566 175.480 174.900 0.024 0.000 1.292 140 G CA 0.411 45.523 45.100 0.020 0.000 0.922 140 G HN 2.284 nan 8.290 nan 0.000 0.514 141 S N -1.153 114.568 115.700 0.034 0.000 2.382 141 S HA 0.122 4.643 4.470 0.086 0.000 0.228 141 S C 2.258 176.916 174.600 0.097 0.000 1.027 141 S CA 2.045 60.274 58.200 0.049 0.000 0.991 141 S CB -0.229 63.003 63.200 0.054 0.000 0.823 141 S HN 2.170 nan 8.310 nan 0.000 0.469 142 G N 1.279 110.159 108.800 0.133 0.000 3.181 142 G HA2 0.191 4.202 3.960 0.086 0.000 0.219 142 G HA3 0.191 4.202 3.960 0.086 0.000 0.219 142 G C 1.309 176.309 174.900 0.167 0.000 1.182 142 G CA 0.395 45.656 45.100 0.268 0.000 0.791 142 G HN 0.672 nan 8.290 nan 0.000 0.537 143 S N 0.145 115.873 115.700 0.047 0.000 2.399 143 S HA -0.017 4.504 4.470 0.086 0.000 0.231 143 S C 2.165 176.748 174.600 -0.029 0.000 1.022 143 S CA 0.378 58.591 58.200 0.022 0.000 0.983 143 S CB -0.233 62.971 63.200 0.007 0.000 0.803 143 S HN 0.233 nan 8.310 nan 0.000 0.480 144 L N -0.389 120.732 121.223 -0.171 0.000 2.027 144 L HA 0.000 4.392 4.340 0.086 0.000 0.206 144 L C 2.524 179.258 176.870 -0.227 0.000 1.074 144 L CA 1.654 56.326 54.840 -0.281 0.000 0.745 144 L CB -0.837 40.913 42.059 -0.515 0.000 0.898 144 L HN 0.324 nan 8.230 nan 0.000 0.433 145 F N 0.203 120.159 119.950 0.010 0.000 2.134 145 F HA -0.154 4.423 4.527 0.085 0.000 0.299 145 F C 2.704 178.508 175.800 0.006 0.000 1.097 145 F CA 1.058 59.062 58.000 0.006 0.000 1.264 145 F CB -1.241 37.757 39.000 -0.002 0.000 1.001 145 F HN 0.026 nan 8.300 nan 0.000 0.479 146 A N 0.285 123.222 122.820 0.195 0.000 1.865 146 A HA -0.235 4.137 4.320 0.086 0.000 0.217 146 A C 2.271 179.881 177.584 0.043 0.000 1.191 146 A CA 1.942 54.042 52.037 0.106 0.000 0.623 146 A CB -0.814 18.243 19.000 0.095 0.000 0.826 146 A HN 0.329 nan 8.150 nan 0.000 0.444 147 K N -0.372 120.061 120.400 0.054 0.000 2.063 147 K HA -0.110 4.262 4.320 0.086 0.000 0.208 147 K C 2.347 178.961 176.600 0.024 0.000 1.048 147 K CA 1.610 57.943 56.287 0.076 0.000 0.928 147 K CB -0.204 32.375 32.500 0.131 0.000 0.713 147 K HN 0.442 nan 8.250 nan 0.000 0.442 148 S N 0.108 115.829 115.700 0.035 0.000 2.423 148 S HA -0.106 4.415 4.470 0.086 0.000 0.231 148 S C 1.912 176.520 174.600 0.013 0.000 1.014 148 S CA 1.181 59.402 58.200 0.036 0.000 0.965 148 S CB -0.053 63.177 63.200 0.049 0.000 0.785 148 S HN 0.346 nan 8.310 nan 0.000 0.495 149 S N 1.466 117.172 115.700 0.011 0.000 2.357 149 S HA 0.015 4.536 4.470 0.086 0.000 0.221 149 S C 1.927 176.477 174.600 -0.084 0.000 1.031 149 S CA 0.880 59.080 58.200 -0.001 0.000 0.982 149 S CB -0.320 62.904 63.200 0.040 0.000 0.853 149 S HN 0.432 nan 8.310 nan 0.000 0.458 150 M N 1.048 120.522 119.600 -0.210 0.000 2.149 150 M HA -0.120 4.412 4.480 0.086 0.000 0.261 150 M C 2.351 178.350 176.300 -0.502 0.000 1.064 150 M CA 1.620 56.652 55.300 -0.447 0.000 1.102 150 M CB -0.408 31.692 32.600 -0.834 0.000 1.369 150 M HN 0.346 nan 8.290 nan 0.000 0.408 151 K N 0.514 120.685 120.400 -0.382 0.000 2.089 151 K HA -0.204 4.168 4.320 0.086 0.000 0.210 151 K C 1.879 178.494 176.600 0.025 0.000 1.048 151 K CA 1.387 57.642 56.287 -0.053 0.000 0.926 151 K CB 0.132 32.679 32.500 0.077 0.000 0.714 151 K HN 0.164 nan 8.250 nan 0.000 0.448 152 K N 0.110 120.510 120.400 -0.000 0.000 2.186 152 K HA 0.002 4.373 4.320 0.086 0.000 0.202 152 K C 1.938 178.557 176.600 0.032 0.000 1.052 152 K CA 0.781 57.084 56.287 0.027 0.000 0.965 152 K CB 0.170 32.684 32.500 0.022 0.000 0.746 152 K HN 0.260 nan 8.250 nan 0.000 0.457 153 L N -0.406 120.827 121.223 0.017 0.000 2.567 153 L HA 0.042 4.433 4.340 0.086 0.000 0.225 153 L C 2.028 178.948 176.870 0.083 0.000 1.119 153 L CA 0.053 54.913 54.840 0.032 0.000 0.871 153 L CB -0.232 41.836 42.059 0.015 0.000 1.036 153 L HN 0.005 nan 8.230 nan 0.000 0.459 154 Y N 1.676 121.944 120.300 -0.054 0.000 2.242 154 Y HA -0.253 4.284 4.550 -0.021 0.000 0.291 154 Y C 2.833 178.756 175.900 0.037 0.000 1.137 154 Y CA 1.034 59.131 58.100 -0.005 0.000 1.181 154 Y CB -0.302 38.182 38.460 0.040 0.000 0.989 154 Y HN 0.274 nan 8.280 nan 0.000 0.527 155 S N -0.271 115.439 115.700 0.017 0.000 2.407 155 S HA -0.327 4.195 4.470 0.086 0.000 0.235 155 S C 1.568 176.112 174.600 -0.094 0.000 1.036 155 S CA 1.794 59.957 58.200 -0.060 0.000 1.013 155 S CB -0.734 62.468 63.200 0.003 0.000 0.820 155 S HN 0.701 nan 8.310 nan 0.000 0.476 156 Q N 0.560 120.324 119.800 -0.060 0.000 2.444 156 Q HA 0.267 4.658 4.340 0.086 0.000 0.206 156 Q C -0.472 175.489 176.000 -0.066 0.000 0.948 156 Q CA 0.007 55.780 55.803 -0.050 0.000 0.946 156 Q CB 0.137 28.862 28.738 -0.021 0.000 1.027 156 Q HN 0.384 nan 8.270 nan 0.000 0.513 157 V N 1.676 121.515 119.914 -0.124 0.000 2.385 157 V HA 0.059 4.230 4.120 0.086 0.000 0.269 157 V C 0.979 177.019 176.094 -0.090 0.000 1.043 157 V CA 0.573 62.816 62.300 -0.095 0.000 0.906 157 V CB 1.096 32.868 31.823 -0.084 0.000 0.995 157 V HN 0.388 nan 8.190 nan 0.000 0.467 158 T N -0.476 114.056 114.554 -0.036 0.000 2.980 158 T HA 0.217 4.618 4.350 0.086 0.000 0.252 158 T C 0.193 174.911 174.700 0.029 0.000 0.962 158 T CA 0.170 62.264 62.100 -0.011 0.000 0.932 158 T CB 0.466 69.321 68.868 -0.021 0.000 1.188 158 T HN 0.649 nan 8.240 nan 0.000 0.500 159 D N -0.080 120.313 120.400 -0.012 0.000 2.798 159 D HA 0.446 5.137 4.640 0.086 0.000 0.308 159 D C 1.324 177.419 176.300 -0.341 0.000 1.187 159 D CA -0.254 53.716 54.000 -0.050 0.000 1.033 159 D CB 0.695 41.458 40.800 -0.061 0.000 1.445 159 D HN 0.048 nan 8.370 nan 0.000 0.550 160 G N -0.857 107.555 108.800 -0.645 0.000 2.484 160 G HA2 -0.192 3.819 3.960 0.086 0.000 0.218 160 G HA3 -0.192 3.819 3.960 0.086 0.000 0.218 160 G C 0.950 175.540 174.900 -0.517 0.000 1.130 160 G CA 0.557 44.930 45.100 -1.212 0.000 0.784 160 G HN 0.516 nan 8.290 nan 0.000 0.543 161 D N 0.828 121.058 120.400 -0.283 0.000 2.137 161 D HA -0.103 4.589 4.640 0.086 0.000 0.202 161 D C 2.905 179.131 176.300 -0.124 0.000 0.970 161 D CA 1.367 55.269 54.000 -0.163 0.000 0.837 161 D CB 0.081 40.815 40.800 -0.109 0.000 0.981 161 D HN 0.396 nan 8.370 nan 0.000 0.475 162 S N -0.204 115.428 115.700 -0.114 0.000 2.368 162 S HA -0.057 4.465 4.470 0.086 0.000 0.224 162 S C 2.320 176.894 174.600 -0.043 0.000 1.029 162 S CA 1.379 59.539 58.200 -0.066 0.000 0.988 162 S CB -1.007 62.163 63.200 -0.050 0.000 0.838 162 S HN 0.214 nan 8.310 nan 0.000 0.462 163 G N 2.329 111.091 108.800 -0.063 0.000 2.513 163 G HA2 -0.191 3.821 3.960 0.086 0.000 0.219 163 G HA3 -0.191 3.821 3.960 0.086 0.000 0.219 163 G C 1.410 176.325 174.900 0.025 0.000 1.160 163 G CA 1.058 46.173 45.100 0.025 0.000 0.767 163 G HN 0.449 nan 8.290 nan 0.000 0.571 164 L N 0.028 121.224 121.223 -0.045 0.000 2.042 164 L HA -0.058 4.334 4.340 0.086 0.000 0.210 164 L C 2.969 179.839 176.870 0.001 0.000 1.076 164 L CA 1.735 56.567 54.840 -0.014 0.000 0.749 164 L CB -0.366 41.665 42.059 -0.048 0.000 0.893 164 L HN 0.300 nan 8.230 nan 0.000 0.432 165 R N -0.705 119.786 120.500 -0.014 0.000 2.070 165 R HA -0.152 4.239 4.340 0.086 0.000 0.233 165 R C 2.183 178.491 176.300 0.013 0.000 1.137 165 R CA 1.770 57.865 56.100 -0.008 0.000 0.945 165 R CB -0.258 30.027 30.300 -0.024 0.000 0.845 165 R HN 0.206 nan 8.270 nan 0.000 0.430 166 V N 1.368 121.297 119.914 0.025 0.000 2.282 166 V HA -0.308 3.863 4.120 0.086 0.000 0.249 166 V C 2.543 178.666 176.094 0.049 0.000 1.057 166 V CA 2.074 64.398 62.300 0.040 0.000 1.032 166 V CB -0.871 30.995 31.823 0.073 0.000 0.645 166 V HN 0.578 nan 8.190 nan 0.000 0.447 167 A N -0.528 122.331 122.820 0.064 0.000 1.892 167 A HA -0.208 4.164 4.320 0.086 0.000 0.218 167 A C 2.389 180.015 177.584 0.070 0.000 1.188 167 A CA 2.369 54.449 52.037 0.071 0.000 0.631 167 A CB -0.783 18.268 19.000 0.085 0.000 0.822 167 A HN 0.353 nan 8.150 nan 0.000 0.447 168 V N -0.309 119.644 119.914 0.064 0.000 2.427 168 V HA -0.225 3.946 4.120 0.086 0.000 0.248 168 V C 2.484 178.639 176.094 0.101 0.000 1.051 168 V CA 2.261 64.610 62.300 0.081 0.000 1.048 168 V CB -0.562 31.300 31.823 0.066 0.000 0.666 168 V HN 0.780 nan 8.190 nan 0.000 0.456 169 E N 0.210 120.451 120.200 0.069 0.000 2.072 169 E HA -0.193 4.209 4.350 0.086 0.000 0.191 169 E C 2.254 178.931 176.600 0.127 0.000 0.985 169 E CA 1.253 57.701 56.400 0.080 0.000 0.801 169 E CB -0.252 29.464 29.700 0.026 0.000 0.750 169 E HN 0.562 nan 8.360 nan 0.000 0.452 170 A N 0.936 123.806 122.820 0.084 0.000 1.908 170 A HA -0.174 4.197 4.320 0.086 0.000 0.218 170 A C 2.176 179.820 177.584 0.100 0.000 1.181 170 A CA 1.184 53.266 52.037 0.075 0.000 0.627 170 A CB -0.669 18.352 19.000 0.035 0.000 0.818 170 A HN 0.339 nan 8.150 nan 0.000 0.445 171 L N -2.262 119.025 121.223 0.106 0.000 2.201 171 L HA -0.145 4.246 4.340 0.086 0.000 0.212 171 L C 2.502 179.437 176.870 0.108 0.000 1.105 171 L CA 1.334 56.233 54.840 0.098 0.000 0.775 171 L CB -0.441 41.674 42.059 0.094 0.000 0.913 171 L HN 0.643 nan 8.230 nan 0.000 0.440 172 Y N 0.919 121.231 120.300 0.019 0.000 2.184 172 Y HA -0.244 4.356 4.550 0.084 0.000 0.290 172 Y C 2.324 178.216 175.900 -0.013 0.000 1.129 172 Y CA 1.568 59.671 58.100 0.005 0.000 1.144 172 Y CB -0.005 38.461 38.460 0.011 0.000 0.995 172 Y HN 0.174 nan 8.280 nan 0.000 0.513 173 D N 0.213 120.700 120.400 0.146 0.000 2.149 173 D HA -0.197 4.494 4.640 0.086 0.000 0.198 173 D C 2.219 178.482 176.300 -0.063 0.000 0.990 173 D CA 1.427 55.451 54.000 0.040 0.000 0.839 173 D CB -0.430 40.432 40.800 0.103 0.000 0.948 173 D HN 0.506 nan 8.370 nan 0.000 0.460 174 A N 1.000 123.824 122.820 0.007 0.000 1.898 174 A HA -0.015 4.357 4.320 0.086 0.000 0.216 174 A C 2.291 179.807 177.584 -0.113 0.000 1.181 174 A CA 1.982 54.037 52.037 0.030 0.000 0.620 174 A CB -0.565 18.499 19.000 0.106 0.000 0.819 174 A HN 0.231 nan 8.150 nan 0.000 0.442 175 A N -0.676 122.056 122.820 -0.148 0.000 2.067 175 A HA -0.092 4.279 4.320 0.086 0.000 0.219 175 A C 1.765 179.176 177.584 -0.288 0.000 1.158 175 A CA 1.807 53.727 52.037 -0.196 0.000 0.661 175 A CB -0.437 18.443 19.000 -0.200 0.000 0.801 175 A HN 0.460 nan 8.150 nan 0.000 0.452 176 D N -0.300 119.882 120.400 -0.363 0.000 2.194 176 D HA -0.068 4.624 4.640 0.086 0.000 0.204 176 D C 0.793 176.881 176.300 -0.353 0.000 0.964 176 D CA 1.091 54.869 54.000 -0.370 0.000 0.846 176 D CB 0.031 40.619 40.800 -0.353 0.000 0.962 176 D HN 0.391 nan 8.370 nan 0.000 0.490 177 D N -0.729 119.361 120.400 -0.516 0.000 2.441 177 D HA 0.065 4.757 4.640 0.086 0.000 0.210 177 D C -0.415 175.504 176.300 -0.635 0.000 1.102 177 D CA 0.017 53.573 54.000 -0.740 0.000 0.840 177 D CB 0.883 40.804 40.800 -1.465 0.000 0.990 177 D HN 0.188 nan 8.370 nan 0.000 0.505 178 D N -0.302 119.859 120.400 -0.397 0.000 2.629 178 D HA 0.125 4.817 4.640 0.086 0.000 0.250 178 D C 0.993 177.240 176.300 -0.088 0.000 1.126 178 D CA -0.445 53.482 54.000 -0.120 0.000 0.852 178 D CB 1.557 42.401 40.800 0.073 0.000 1.335 178 D HN -0.207 nan 8.370 nan 0.000 0.518 179 S N 2.177 117.846 115.700 -0.053 0.000 2.527 179 S HA 0.081 4.602 4.470 0.086 0.000 0.222 179 S C 1.648 176.228 174.600 -0.033 0.000 0.985 179 S CA 0.364 58.533 58.200 -0.053 0.000 0.921 179 S CB 0.258 63.432 63.200 -0.042 0.000 0.772 179 S HN 0.431 nan 8.310 nan 0.000 0.529 180 A N 0.948 123.761 122.820 -0.012 0.000 2.218 180 A HA 0.347 4.718 4.320 0.086 0.000 0.209 180 A C 0.899 178.479 177.584 -0.006 0.000 1.168 180 A CA 0.205 52.240 52.037 -0.004 0.000 0.804 180 A CB -0.221 18.786 19.000 0.011 0.000 0.834 180 A HN 0.429 nan 8.150 nan 0.000 0.482 181 T N 0.578 115.123 114.554 -0.014 0.000 2.794 181 T HA 0.528 4.929 4.350 0.086 0.000 0.280 181 T C 0.309 174.979 174.700 -0.048 0.000 0.987 181 T CA 0.003 62.093 62.100 -0.018 0.000 0.993 181 T CB 1.522 70.388 68.868 -0.003 0.000 0.939 181 T HN 0.316 nan 8.240 nan 0.000 0.449 182 G N 1.493 110.268 108.800 -0.043 0.000 2.377 182 G HA2 0.578 4.589 3.960 0.086 0.000 0.299 182 G HA3 0.578 4.589 3.960 0.086 0.000 0.299 182 G C 0.363 175.220 174.900 -0.071 0.000 1.150 182 G CA -0.615 44.449 45.100 -0.061 0.000 0.847 182 G HN 0.859 nan 8.290 nan 0.000 0.501 183 G N 0.773 109.512 108.800 -0.102 0.000 2.532 183 G HA2 0.596 4.608 3.960 0.086 0.000 0.291 183 G HA3 0.596 4.608 3.960 0.086 0.000 0.291 183 G C -2.551 172.298 174.900 -0.084 0.000 1.349 183 G CA -1.158 43.882 45.100 -0.099 0.000 1.038 183 G HN 0.514 nan 8.290 nan 0.000 0.518 184 P HA 0.159 nan 4.420 nan 0.000 0.270 184 P C -0.927 176.190 177.300 -0.304 0.000 1.242 184 P CA -0.113 62.856 63.100 -0.218 0.000 0.768 184 P CB 0.867 32.563 31.700 -0.006 0.000 0.820 185 D N 3.598 123.737 120.400 -0.435 0.000 2.422 185 D HA 0.073 4.764 4.640 0.086 0.000 0.227 185 D C 1.037 177.123 176.300 -0.357 0.000 1.190 185 D CA -0.021 53.796 54.000 -0.305 0.000 0.905 185 D CB 0.391 41.057 40.800 -0.223 0.000 1.034 185 D HN 0.230 nan 8.370 nan 0.000 0.507 186 L N 3.002 124.106 121.223 -0.198 0.000 2.156 186 L HA -0.098 4.293 4.340 0.086 0.000 0.208 186 L C 2.286 179.139 176.870 -0.028 0.000 1.095 186 L CA 0.331 55.124 54.840 -0.077 0.000 0.770 186 L CB -0.137 41.933 42.059 0.019 0.000 0.914 186 L HN 0.308 nan 8.230 nan 0.000 0.439 187 V N 0.028 119.917 119.914 -0.042 0.000 2.332 187 V HA -0.280 3.891 4.120 0.086 0.000 0.248 187 V C 2.413 178.497 176.094 -0.017 0.000 1.055 187 V CA 1.847 64.135 62.300 -0.020 0.000 1.038 187 V CB -0.577 31.231 31.823 -0.026 0.000 0.651 187 V HN 0.426 nan 8.190 nan 0.000 0.450 188 R N -0.701 119.773 120.500 -0.044 0.000 2.290 188 R HA 0.261 4.652 4.340 0.086 0.000 0.197 188 R C 1.388 177.684 176.300 -0.007 0.000 0.913 188 R CA 0.605 56.688 56.100 -0.028 0.000 1.040 188 R CB 0.477 30.750 30.300 -0.045 0.000 0.992 188 R HN 0.592 nan 8.270 nan 0.000 0.500 189 G N 2.081 110.867 108.800 -0.023 0.000 2.298 189 G HA2 -0.248 3.763 3.960 0.086 0.000 0.287 189 G HA3 -0.248 3.763 3.960 0.086 0.000 0.287 189 G C -0.138 174.836 174.900 0.124 0.000 1.075 189 G CA 0.010 45.191 45.100 0.136 0.000 0.960 189 G HN 0.228 nan 8.290 nan 0.000 0.502 190 I N -0.382 120.048 120.570 -0.232 0.000 2.389 190 I HA 0.677 4.899 4.170 0.086 0.000 0.288 190 I C -0.114 175.770 176.117 -0.388 0.000 0.999 190 I CA -0.927 60.296 61.300 -0.127 0.000 1.129 190 I CB 1.164 39.103 38.000 -0.102 0.000 1.288 190 I HN -0.016 nan 8.210 nan 0.000 0.444 191 F N 5.487 125.444 119.950 0.011 0.000 2.631 191 F HA 0.608 5.186 4.527 0.085 0.000 0.328 191 F C -2.310 173.496 175.800 0.011 0.000 1.067 191 F CA -2.696 55.314 58.000 0.016 0.000 0.969 191 F CB 0.745 39.754 39.000 0.016 0.000 1.332 191 F HN 0.193 nan 8.300 nan 0.000 0.490 192 P HA 0.118 nan 4.420 nan 0.000 0.268 192 P C -0.500 176.856 177.300 0.094 0.000 1.208 192 P CA -0.224 62.942 63.100 0.111 0.000 0.777 192 P CB 0.281 32.044 31.700 0.107 0.000 0.875 193 T N -0.818 113.762 114.554 0.043 0.000 2.909 193 T HA 0.748 5.150 4.350 0.086 0.000 0.286 193 T C -0.290 174.420 174.700 0.017 0.000 1.002 193 T CA -0.647 61.461 62.100 0.014 0.000 1.074 193 T CB 1.089 69.932 68.868 -0.043 0.000 0.984 193 T HN 0.484 nan 8.240 nan 0.000 0.495 194 A N 1.613 124.443 122.820 0.018 0.000 2.569 194 A HA 0.823 5.194 4.320 0.086 0.000 0.290 194 A C -1.171 176.432 177.584 0.033 0.000 1.136 194 A CA -0.862 51.194 52.037 0.032 0.000 0.710 194 A CB 1.879 20.904 19.000 0.043 0.000 1.303 194 A HN 0.910 nan 8.150 nan 0.000 0.413 195 V N 1.426 121.374 119.914 0.057 0.000 2.686 195 V HA 0.468 4.640 4.120 0.086 0.000 0.306 195 V C -0.869 175.286 176.094 0.103 0.000 1.065 195 V CA -0.283 62.059 62.300 0.070 0.000 0.894 195 V CB 1.750 33.620 31.823 0.079 0.000 1.004 195 V HN 0.745 nan 8.190 nan 0.000 0.424 196 I N 5.256 125.888 120.570 0.103 0.000 2.530 196 I HA 0.574 4.795 4.170 0.086 0.000 0.297 196 I C -0.881 175.320 176.117 0.141 0.000 1.011 196 I CA -0.672 60.724 61.300 0.160 0.000 1.107 196 I CB 2.208 40.300 38.000 0.153 0.000 1.285 196 I HN 0.445 nan 8.210 nan 0.000 0.436 197 I N 5.029 125.706 120.570 0.179 0.000 2.468 197 I HA 0.277 4.499 4.170 0.086 0.000 0.285 197 I C -0.949 175.220 176.117 0.088 0.000 1.039 197 I CA -0.578 60.799 61.300 0.128 0.000 1.074 197 I CB 1.653 39.765 38.000 0.187 0.000 1.228 197 I HN 0.529 nan 8.210 nan 0.000 0.436 198 D N 5.218 125.579 120.400 -0.064 0.000 2.689 198 D HA 0.390 5.081 4.640 0.086 0.000 0.255 198 D C 0.851 176.710 176.300 -0.734 0.000 1.113 198 D CA -0.791 53.038 54.000 -0.284 0.000 1.115 198 D CB 1.283 42.057 40.800 -0.043 0.000 1.334 198 D HN 0.372 nan 8.370 nan 0.000 0.621 199 A N -0.652 121.678 122.820 -0.816 0.000 2.225 199 A HA -0.115 4.257 4.320 0.086 0.000 0.215 199 A C 0.925 178.451 177.584 -0.097 0.000 1.164 199 A CA 1.285 52.958 52.037 -0.606 0.000 0.710 199 A CB -0.661 18.214 19.000 -0.208 0.000 0.780 199 A HN 0.454 nan 8.150 nan 0.000 0.473 200 D N -1.353 118.993 120.400 -0.089 0.000 2.349 200 D HA 0.406 5.098 4.640 0.086 0.000 0.214 200 D C 0.984 177.233 176.300 -0.085 0.000 1.063 200 D CA 1.354 55.342 54.000 -0.022 0.000 0.847 200 D CB 0.445 41.228 40.800 -0.028 0.000 0.933 200 D HN 0.630 nan 8.370 nan 0.000 0.513 201 G N 0.022 108.730 108.800 -0.154 0.000 2.592 201 G HA2 0.178 4.190 3.960 0.086 0.000 0.684 201 G HA3 0.178 4.190 3.960 0.086 0.000 0.684 201 G C -0.467 174.300 174.900 -0.220 0.000 1.291 201 G CA -0.657 44.160 45.100 -0.472 0.000 0.891 201 G HN 0.364 nan 8.290 nan 0.000 0.544 202 A N -0.790 121.902 122.820 -0.214 0.000 2.366 202 A HA 0.741 5.113 4.320 0.086 0.000 0.272 202 A C 0.341 177.901 177.584 -0.039 0.000 1.135 202 A CA 0.381 52.384 52.037 -0.058 0.000 0.804 202 A CB 0.766 19.758 19.000 -0.014 0.000 1.064 202 A HN 1.993 nan 8.150 nan 0.000 0.499 203 V N 2.603 122.519 119.914 0.003 0.000 2.789 203 V HA 0.299 4.471 4.120 0.086 0.000 0.311 203 V C -0.595 175.513 176.094 0.023 0.000 1.073 203 V CA -1.059 61.244 62.300 0.005 0.000 0.921 203 V CB 2.104 33.929 31.823 0.003 0.000 1.009 203 V HN 0.895 nan 8.190 nan 0.000 0.426 204 D N 1.968 122.380 120.400 0.019 0.000 2.351 204 D HA 0.303 4.994 4.640 0.086 0.000 0.251 204 D C -0.266 176.042 176.300 0.013 0.000 1.137 204 D CA 0.094 54.106 54.000 0.020 0.000 0.879 204 D CB 2.193 43.005 40.800 0.019 0.000 1.181 204 D HN 0.275 nan 8.370 nan 0.000 0.448 205 V N 4.949 124.871 119.914 0.013 0.000 2.555 205 V HA 0.132 4.303 4.120 0.086 0.000 0.286 205 V C -1.893 174.197 176.094 -0.008 0.000 1.044 205 V CA -1.307 60.995 62.300 0.002 0.000 1.026 205 V CB 0.805 32.630 31.823 0.005 0.000 0.981 205 V HN 0.415 nan 8.190 nan 0.000 0.480 206 P HA 0.110 nan 4.420 nan 0.000 0.271 206 P C 0.768 178.041 177.300 -0.044 0.000 1.220 206 P CA -0.100 62.984 63.100 -0.026 0.000 0.768 206 P CB 0.593 32.274 31.700 -0.031 0.000 0.848 207 E N 1.872 122.049 120.200 -0.038 0.000 2.219 207 E HA -0.212 4.190 4.350 0.086 0.000 0.198 207 E C 1.110 177.617 176.600 -0.155 0.000 0.998 207 E CA 1.521 57.883 56.400 -0.064 0.000 0.818 207 E CB -0.037 29.656 29.700 -0.013 0.000 0.741 207 E HN 0.406 nan 8.360 nan 0.000 0.477 208 S N 0.522 116.151 115.700 -0.118 0.000 2.368 208 S HA -0.207 4.314 4.470 0.086 0.000 0.225 208 S C 1.872 176.375 174.600 -0.161 0.000 1.030 208 S CA 1.351 59.465 58.200 -0.143 0.000 0.999 208 S CB -0.334 62.813 63.200 -0.087 0.000 0.844 208 S HN 0.212 nan 8.310 nan 0.000 0.459 209 R N 1.214 121.644 120.500 -0.117 0.000 2.152 209 R HA 0.122 4.513 4.340 0.086 0.000 0.232 209 R C 1.820 178.043 176.300 -0.128 0.000 1.117 209 R CA 1.047 57.085 56.100 -0.103 0.000 0.981 209 R CB -0.510 29.749 30.300 -0.068 0.000 0.870 209 R HN 0.482 nan 8.270 nan 0.000 0.451 210 I N -0.543 119.927 120.570 -0.166 0.000 2.270 210 I HA -0.028 4.193 4.170 0.086 0.000 0.239 210 I C 2.029 177.971 176.117 -0.292 0.000 1.080 210 I CA 0.966 62.174 61.300 -0.152 0.000 1.383 210 I CB -0.312 37.643 38.000 -0.075 0.000 1.097 210 I HN 0.227 nan 8.210 nan 0.000 0.420 211 A N 0.039 122.423 122.820 -0.727 0.000 2.186 211 A HA -0.249 4.122 4.320 0.086 0.000 0.219 211 A C 2.154 179.498 177.584 -0.400 0.000 1.159 211 A CA 1.690 53.064 52.037 -1.105 0.000 0.680 211 A CB -0.713 17.141 19.000 -1.909 0.000 0.787 211 A HN 0.554 nan 8.150 nan 0.000 0.467 212 E N 0.033 120.077 120.200 -0.260 0.000 2.016 212 E HA -0.105 4.296 4.350 0.086 0.000 0.190 212 E C 1.767 178.310 176.600 -0.095 0.000 0.985 212 E CA 0.902 57.217 56.400 -0.141 0.000 0.802 212 E CB -0.211 29.422 29.700 -0.112 0.000 0.762 212 E HN 0.615 nan 8.360 nan 0.000 0.448 213 L N 0.670 121.841 121.223 -0.085 0.000 2.191 213 L HA -0.134 4.257 4.340 0.086 0.000 0.212 213 L C 2.591 179.443 176.870 -0.031 0.000 1.103 213 L CA 0.772 55.580 54.840 -0.053 0.000 0.769 213 L CB -0.468 41.567 42.059 -0.039 0.000 0.908 213 L HN 0.236 nan 8.230 nan 0.000 0.438 214 A N 0.491 123.315 122.820 0.006 0.000 1.841 214 A HA -0.190 4.181 4.320 0.086 0.000 0.214 214 A C 2.419 180.027 177.584 0.041 0.000 1.195 214 A CA 1.401 53.500 52.037 0.103 0.000 0.611 214 A CB -0.467 18.759 19.000 0.376 0.000 0.835 214 A HN 0.280 nan 8.150 nan 0.000 0.443 215 R N -0.551 119.978 120.500 0.048 0.000 2.105 215 R HA -0.106 4.286 4.340 0.086 0.000 0.239 215 R C 2.427 178.709 176.300 -0.030 0.000 1.135 215 R CA 1.154 57.267 56.100 0.022 0.000 0.967 215 R CB -0.462 29.850 30.300 0.021 0.000 0.861 215 R HN 0.537 nan 8.270 nan 0.000 0.442 216 A N 0.965 123.757 122.820 -0.046 0.000 1.902 216 A HA -0.145 4.226 4.320 0.086 0.000 0.217 216 A C 2.104 179.633 177.584 -0.091 0.000 1.181 216 A CA 1.229 53.230 52.037 -0.059 0.000 0.623 216 A CB -0.349 18.617 19.000 -0.056 0.000 0.818 216 A HN 0.197 nan 8.150 nan 0.000 0.443 217 I N -0.564 119.927 120.570 -0.132 0.000 2.406 217 I HA -0.167 4.055 4.170 0.086 0.000 0.249 217 I C 2.258 178.189 176.117 -0.311 0.000 1.122 217 I CA 0.680 61.847 61.300 -0.221 0.000 1.431 217 I CB -0.128 37.706 38.000 -0.277 0.000 1.087 217 I HN 0.329 nan 8.210 nan 0.000 0.424 218 I N 0.413 120.807 120.570 -0.293 0.000 2.058 218 I HA -0.289 3.932 4.170 0.086 0.000 0.235 218 I C 2.487 178.541 176.117 -0.104 0.000 1.053 218 I CA 1.323 62.496 61.300 -0.211 0.000 1.313 218 I CB -0.507 37.449 38.000 -0.074 0.000 1.039 218 I HN 0.197 nan 8.210 nan 0.000 0.396 219 E N 0.422 120.584 120.200 -0.064 0.000 2.208 219 E HA -0.270 4.131 4.350 0.086 0.000 0.202 219 E C 2.088 178.662 176.600 -0.042 0.000 1.014 219 E CA 1.715 58.092 56.400 -0.038 0.000 0.819 219 E CB -0.555 29.128 29.700 -0.028 0.000 0.735 219 E HN 0.419 nan 8.360 nan 0.000 0.469 220 S N -0.131 115.532 115.700 -0.063 0.000 2.607 220 S HA -0.011 4.510 4.470 0.086 0.000 0.224 220 S C 1.193 175.764 174.600 -0.049 0.000 0.969 220 S CA 0.142 58.309 58.200 -0.055 0.000 0.927 220 S CB 0.003 63.164 63.200 -0.065 0.000 0.772 220 S HN 0.181 nan 8.310 nan 0.000 0.533 221 R N -0.008 120.464 120.500 -0.047 0.000 2.549 221 R HA 0.340 4.731 4.340 0.086 0.000 0.361 221 R C 0.129 176.427 176.300 -0.003 0.000 0.969 221 R CA -0.169 55.919 56.100 -0.020 0.000 1.158 221 R CB 0.705 30.997 30.300 -0.013 0.000 1.456 221 R HN 0.149 nan 8.270 nan 0.000 0.540 222 S N 0.000 115.695 115.700 -0.008 0.000 2.498 222 S HA 0.000 4.521 4.470 0.086 0.000 0.327 222 S CA 0.000 58.201 58.200 0.002 0.000 1.107 222 S CB 0.000 63.200 63.200 0.001 0.000 0.593 222 S HN 0.000 nan 8.310 nan 0.000 0.517