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_P 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 0.000 174.731 174.700 0.051 0.000 1.109 2 T CA 0.000 62.131 62.100 0.051 0.000 1.349 2 T CB 0.000 68.908 68.868 0.066 0.000 0.612 3 I N 2.059 122.662 120.570 0.055 0.000 2.603 3 I HA 0.784 4.954 4.170 0.000 0.000 0.300 3 I C -0.322 175.838 176.117 0.073 0.000 1.017 3 I CA -1.047 60.290 61.300 0.062 0.000 1.098 3 I CB 1.789 39.828 38.000 0.064 0.000 1.279 3 I HN 0.430 nan 8.210 nan 0.000 0.437 4 V N 3.649 123.611 119.914 0.080 0.000 2.789 4 V HA 0.884 5.004 4.120 0.000 0.000 0.311 4 V C -0.583 175.572 176.094 0.102 0.000 1.073 4 V CA -0.457 61.896 62.300 0.089 0.000 0.921 4 V CB 2.229 34.101 31.823 0.082 0.000 1.009 4 V HN 0.963 nan 8.190 nan 0.000 0.426 5 A N 5.206 128.095 122.820 0.115 0.000 2.455 5 A HA 0.978 5.298 4.320 0.000 0.000 0.300 5 A C -1.593 176.078 177.584 0.145 0.000 1.040 5 A CA -0.485 51.630 52.037 0.129 0.000 0.697 5 A CB 1.735 20.810 19.000 0.125 0.000 1.265 5 A HN 1.428 nan 8.150 nan 0.000 0.407 6 L N -1.149 120.178 121.223 0.173 0.000 2.466 6 L HA 0.761 5.101 4.340 0.000 0.000 0.258 6 L C -0.765 176.250 176.870 0.242 0.000 0.973 6 L CA -0.837 54.125 54.840 0.204 0.000 0.826 6 L CB 1.494 43.701 42.059 0.246 0.000 1.372 6 L HN 0.504 nan 8.230 nan 0.000 0.409 7 K N 1.620 122.162 120.400 0.237 0.000 2.205 7 K HA 0.589 4.909 4.320 0.000 0.000 0.279 7 K C -1.262 175.519 176.600 0.302 0.000 1.027 7 K CA -0.422 55.969 56.287 0.173 0.000 0.932 7 K CB 1.068 33.632 32.500 0.106 0.000 1.032 7 K HN 0.714 nan 8.250 nan 0.000 0.466 8 Y N -0.321 120.081 120.300 0.170 0.000 2.659 8 Y HA 0.577 5.127 4.550 -0.000 0.000 0.333 8 Y C -2.858 173.096 175.900 0.091 0.000 1.064 8 Y CA -3.774 54.397 58.100 0.117 0.000 1.141 8 Y CB 0.099 38.614 38.460 0.091 0.000 1.316 8 Y HN 0.370 nan 8.280 nan 0.000 0.509 9 P HA 0.253 nan 4.420 nan 0.000 0.269 9 P C 0.538 177.920 177.300 0.137 0.000 1.252 9 P CA 1.538 64.718 63.100 0.132 0.000 0.780 9 P CB 0.613 32.398 31.700 0.142 0.000 0.829 10 G N 2.088 110.885 108.800 -0.006 0.000 2.179 10 G HA2 0.063 4.023 3.960 0.000 0.000 0.220 10 G HA3 0.063 4.023 3.960 0.000 0.000 0.220 10 G C 0.266 175.151 174.900 -0.025 0.000 0.990 10 G CA -0.298 44.846 45.100 0.073 0.000 0.646 10 G HN 0.938 nan 8.290 nan 0.000 0.517 11 G N -1.951 106.514 108.800 -0.559 0.000 2.428 11 G HA2 0.755 4.715 3.960 0.000 0.000 0.304 11 G HA3 0.755 4.715 3.960 0.000 0.000 0.304 11 G C -0.982 173.504 174.900 -0.690 0.000 1.303 11 G CA 0.588 45.343 45.100 -0.576 0.000 0.825 11 G HN 1.668 nan 8.290 nan 0.000 0.484 12 V N -2.514 117.277 119.914 -0.205 0.000 2.962 12 V HA 0.905 5.026 4.120 0.000 0.000 0.313 12 V C -0.504 175.738 176.094 0.246 0.000 1.099 12 V CA -1.095 61.226 62.300 0.034 0.000 0.971 12 V CB 1.212 33.089 31.823 0.091 0.000 1.028 12 V HN 1.563 nan 8.190 nan 0.000 0.430 13 V N 4.313 124.405 119.914 0.296 0.000 2.769 13 V HA 0.831 4.951 4.120 0.000 0.000 0.312 13 V C -0.655 175.547 176.094 0.179 0.000 1.061 13 V CA -0.634 61.815 62.300 0.249 0.000 0.931 13 V CB 1.845 33.816 31.823 0.246 0.000 1.010 13 V HN 1.193 nan 8.190 nan 0.000 0.433 14 M N 6.259 125.944 119.600 0.141 0.000 2.386 14 M HA 0.889 5.370 4.480 0.000 0.000 0.293 14 M C -1.230 175.125 176.300 0.092 0.000 1.120 14 M CA -0.373 54.998 55.300 0.119 0.000 0.909 14 M CB 1.924 34.597 32.600 0.123 0.000 1.661 14 M HN 0.989 nan 8.290 nan 0.000 0.452 15 A N 2.736 125.606 122.820 0.083 0.000 2.539 15 A HA 0.984 5.304 4.320 0.000 0.000 0.296 15 A C -0.910 176.710 177.584 0.059 0.000 1.073 15 A CA -0.399 51.677 52.037 0.065 0.000 0.700 15 A CB 1.998 21.041 19.000 0.071 0.000 1.296 15 A HN 1.044 nan 8.150 nan 0.000 0.405 16 G N 1.118 109.945 108.800 0.045 0.000 2.746 16 G HA2 0.540 4.500 3.960 0.000 0.000 0.297 16 G HA3 0.540 4.500 3.960 0.000 0.000 0.297 16 G C -0.980 173.941 174.900 0.035 0.000 1.426 16 G CA -0.228 44.895 45.100 0.039 0.000 0.989 16 G HN 0.945 nan 8.290 nan 0.000 0.520 17 D N 0.503 120.924 120.400 0.036 0.000 2.372 17 D HA 0.123 4.763 4.640 0.000 0.000 0.243 17 D C 0.326 176.637 176.300 0.017 0.000 1.297 17 D CA -0.370 53.647 54.000 0.028 0.000 0.958 17 D CB 1.250 42.061 40.800 0.020 0.000 1.114 17 D HN 0.266 nan 8.370 nan 0.000 0.496 18 R N -0.780 119.726 120.500 0.009 0.000 2.437 18 R HA 0.138 4.478 4.340 0.000 0.000 0.257 18 R C 0.724 177.024 176.300 0.000 0.000 0.927 18 R CA -0.463 55.640 56.100 0.005 0.000 1.078 18 R CB -0.177 30.125 30.300 0.004 0.000 1.161 18 R HN 0.451 nan 8.270 nan 0.000 0.529 19 R N 1.759 122.256 120.500 -0.004 0.000 2.637 19 R HA 0.222 4.562 4.340 0.000 0.000 0.269 19 R C -0.485 175.817 176.300 0.003 0.000 1.089 19 R CA 0.176 56.272 56.100 -0.007 0.000 1.177 19 R CB 0.736 31.027 30.300 -0.016 0.000 1.091 19 R HN 0.087 nan 8.270 nan 0.000 0.540 20 S N 0.319 116.020 115.700 0.002 0.000 2.543 20 S HA 0.445 4.915 4.470 0.000 0.000 0.271 20 S C -1.071 173.530 174.600 0.002 0.000 1.148 20 S CA -0.740 57.464 58.200 0.006 0.000 0.914 20 S CB 1.513 64.721 63.200 0.013 0.000 1.096 20 S HN 0.742 nan 8.310 nan 0.000 0.471 21 T N -0.128 114.427 114.554 0.002 0.000 2.912 21 T HA 0.671 5.021 4.350 0.000 0.000 0.288 21 T C -0.620 174.081 174.700 0.001 0.000 1.030 21 T CA -0.696 61.404 62.100 -0.001 0.000 1.020 21 T CB 1.734 70.601 68.868 -0.003 0.000 1.056 21 T HN 0.725 nan 8.240 nan 0.000 0.480 22 Q N 0.839 120.639 119.800 -0.000 0.000 2.571 22 Q HA 0.505 4.845 4.340 0.000 0.000 0.243 22 Q C 0.873 176.872 176.000 -0.001 0.000 1.055 22 Q CA 0.563 56.366 55.803 0.000 0.000 0.815 22 Q CB -0.167 28.571 28.738 0.000 0.000 1.151 22 Q HN 1.279 nan 8.270 nan 0.000 0.519 23 G N 2.993 111.792 108.800 -0.001 0.000 2.559 23 G HA2 -0.380 3.580 3.960 0.000 0.000 0.282 23 G HA3 -0.380 3.580 3.960 0.000 0.000 0.282 23 G C 0.609 175.507 174.900 -0.002 0.000 1.177 23 G CA 0.314 45.413 45.100 -0.001 0.000 0.960 23 G HN 0.557 nan 8.290 nan 0.000 0.540 24 N N 0.509 119.207 118.700 -0.004 0.000 2.415 24 N HA 0.219 4.959 4.740 0.000 0.000 0.174 24 N C 1.244 176.750 175.510 -0.008 0.000 1.048 24 N CA 0.415 53.461 53.050 -0.006 0.000 0.895 24 N CB -0.040 38.443 38.487 -0.007 0.000 1.036 24 N HN 0.549 nan 8.380 nan 0.000 0.449 25 M N 0.957 120.553 119.600 -0.006 0.000 2.239 25 M HA 0.146 4.626 4.480 0.000 0.000 0.348 25 M C 0.060 176.355 176.300 -0.007 0.000 1.239 25 M CA 0.269 55.565 55.300 -0.007 0.000 1.114 25 M CB 1.132 33.729 32.600 -0.005 0.000 1.641 25 M HN -0.116 nan 8.290 nan 0.000 0.453 26 I N 2.565 123.130 120.570 -0.010 0.000 2.363 26 I HA 0.019 4.189 4.170 0.000 0.000 0.292 26 I C 0.954 177.067 176.117 -0.007 0.000 1.075 26 I CA 0.064 61.358 61.300 -0.010 0.000 1.333 26 I CB 0.816 38.807 38.000 -0.016 0.000 1.415 26 I HN 0.851 nan 8.210 nan 0.000 0.502 27 S N 3.616 119.314 115.700 -0.003 0.000 2.511 27 S HA 0.318 4.788 4.470 0.000 0.000 0.214 27 S C 0.596 175.198 174.600 0.003 0.000 0.997 27 S CA -0.091 58.109 58.200 0.001 0.000 0.908 27 S CB 0.590 63.792 63.200 0.003 0.000 0.803 27 S HN 0.691 nan 8.310 nan 0.000 0.504 28 G N 0.400 109.200 108.800 0.001 0.000 2.759 28 G HA2 0.559 4.519 3.960 0.000 0.000 0.297 28 G HA3 0.559 4.519 3.960 0.000 0.000 0.297 28 G C -0.294 174.605 174.900 -0.002 0.000 1.434 28 G CA -0.977 44.126 45.100 0.004 0.000 0.980 28 G HN 0.121 nan 8.290 nan 0.000 0.531 29 R N 0.333 120.831 120.500 -0.004 0.000 2.476 29 R HA 0.163 4.503 4.340 0.000 0.000 0.276 29 R C 0.171 176.467 176.300 -0.007 0.000 0.941 29 R CA 0.223 56.315 56.100 -0.013 0.000 1.088 29 R CB 1.011 31.297 30.300 -0.022 0.000 1.216 29 R HN 0.629 nan 8.270 nan 0.000 0.533 30 D N 0.303 120.707 120.400 0.006 0.000 2.433 30 D HA 0.036 4.676 4.640 0.000 0.000 0.211 30 D C 0.394 176.708 176.300 0.023 0.000 1.114 30 D CA -0.138 53.871 54.000 0.016 0.000 0.837 30 D CB 0.363 41.176 40.800 0.022 0.000 0.984 30 D HN -0.192 nan 8.370 nan 0.000 0.505 31 V N 2.113 122.041 119.914 0.022 0.000 2.493 31 V HA -0.005 4.115 4.120 0.000 0.000 0.292 31 V C 0.862 176.968 176.094 0.019 0.000 1.016 31 V CA 0.170 62.490 62.300 0.034 0.000 1.097 31 V CB 0.152 31.995 31.823 0.033 0.000 0.947 31 V HN 0.032 nan 8.190 nan 0.000 0.479 32 R N 4.737 125.250 120.500 0.021 0.000 2.221 32 R HA 0.316 4.656 4.340 0.000 0.000 0.327 32 R C 0.401 176.659 176.300 -0.071 0.000 1.033 32 R CA -0.367 55.676 56.100 -0.095 0.000 0.887 32 R CB 1.162 31.337 30.300 -0.208 0.000 1.057 32 R HN 0.637 nan 8.270 nan 0.000 0.455 33 K N 0.916 121.260 120.400 -0.092 0.000 2.367 33 K HA 0.155 4.475 4.320 0.000 0.000 0.195 33 K C 0.073 176.666 176.600 -0.011 0.000 1.060 33 K CA 0.227 56.524 56.287 0.017 0.000 1.022 33 K CB 1.095 33.617 32.500 0.035 0.000 0.894 33 K HN 0.199 nan 8.250 nan 0.000 0.540 34 V N 1.936 121.741 119.914 -0.181 0.000 2.398 34 V HA 0.335 4.455 4.120 0.000 0.000 0.286 34 V C -1.044 174.868 176.094 -0.303 0.000 1.026 34 V CA -0.671 61.567 62.300 -0.105 0.000 0.868 34 V CB 0.665 32.461 31.823 -0.045 0.000 0.982 34 V HN 0.052 nan 8.190 nan 0.000 0.443 35 Y N 3.387 123.745 120.300 0.097 0.000 2.576 35 Y HA 0.590 5.140 4.550 0.000 0.000 0.346 35 Y C 0.040 175.999 175.900 0.098 0.000 1.018 35 Y CA -0.893 57.261 58.100 0.089 0.000 1.050 35 Y CB 2.121 40.635 38.460 0.090 0.000 1.280 35 Y HN 0.422 nan 8.280 nan 0.000 0.474 36 I N 2.173 122.894 120.570 0.252 0.000 2.291 36 I HA 0.063 4.234 4.170 0.000 0.000 0.292 36 I C 1.069 177.278 176.117 0.154 0.000 1.064 36 I CA -0.030 61.371 61.300 0.168 0.000 1.269 36 I CB 1.147 39.210 38.000 0.104 0.000 1.418 36 I HN 0.884 nan 8.210 nan 0.000 0.485 37 T N 1.381 116.038 114.554 0.171 0.000 2.821 37 T HA -0.080 4.270 4.350 0.000 0.000 0.267 37 T C 0.445 175.161 174.700 0.028 0.000 1.046 37 T CA 1.087 63.264 62.100 0.128 0.000 1.139 37 T CB -0.080 68.947 68.868 0.265 0.000 0.871 37 T HN 0.710 nan 8.240 nan 0.000 0.454 38 D N -0.762 119.667 120.400 0.048 0.000 2.838 38 D HA 0.194 4.834 4.640 0.000 0.000 0.334 38 D C -0.112 176.199 176.300 0.018 0.000 1.315 38 D CA -0.616 53.395 54.000 0.019 0.000 0.917 38 D CB 0.271 41.071 40.800 0.001 0.000 1.435 38 D HN -0.192 nan 8.370 nan 0.000 0.517 39 D N -1.084 119.314 120.400 -0.003 0.000 2.149 39 D HA -0.111 4.529 4.640 0.000 0.000 0.198 39 D C 0.624 176.725 176.300 -0.332 0.000 0.990 39 D CA 1.490 55.397 54.000 -0.155 0.000 0.839 39 D CB -0.057 40.662 40.800 -0.134 0.000 0.948 39 D HN 0.392 nan 8.370 nan 0.000 0.460 40 Y N -0.554 119.804 120.300 0.096 0.000 2.584 40 Y HA 0.182 4.731 4.550 -0.000 0.000 0.254 40 Y C 0.540 176.556 175.900 0.195 0.000 1.177 40 Y CA -0.290 57.895 58.100 0.141 0.000 1.216 40 Y CB 0.703 39.269 38.460 0.177 0.000 1.172 40 Y HN -0.171 nan 8.280 nan 0.000 0.529 41 T N -1.855 112.853 114.554 0.256 0.000 2.883 41 T HA 0.911 5.261 4.350 0.000 0.000 0.301 41 T C -0.828 174.007 174.700 0.226 0.000 1.158 41 T CA -0.806 61.463 62.100 0.282 0.000 1.007 41 T CB 2.227 71.291 68.868 0.327 0.000 1.186 41 T HN 0.043 nan 8.240 nan 0.000 0.499 42 A N 1.338 124.305 122.820 0.244 0.000 2.549 42 A HA 0.911 5.231 4.320 0.000 0.000 0.297 42 A C -0.134 177.591 177.584 0.235 0.000 1.061 42 A CA -0.641 51.528 52.037 0.221 0.000 0.690 42 A CB 1.634 20.738 19.000 0.174 0.000 1.287 42 A HN 1.658 nan 8.150 nan 0.000 0.402 43 T N -0.840 113.861 114.554 0.245 0.000 2.861 43 T HA 0.771 5.121 4.350 0.000 0.000 0.287 43 T C -0.035 174.798 174.700 0.222 0.000 1.003 43 T CA -0.022 62.219 62.100 0.235 0.000 0.977 43 T CB 1.659 70.691 68.868 0.273 0.000 0.996 43 T HN 1.708 nan 8.240 nan 0.000 0.448 44 G N 2.096 110.997 108.800 0.168 0.000 2.513 44 G HA2 0.665 4.625 3.960 0.000 0.000 0.317 44 G HA3 0.665 4.625 3.960 0.000 0.000 0.317 44 G C -1.307 173.647 174.900 0.090 0.000 1.277 44 G CA -0.856 44.322 45.100 0.131 0.000 0.955 44 G HN 0.749 nan 8.290 nan 0.000 0.484 45 I N 1.086 121.699 120.570 0.071 0.000 2.509 45 I HA 0.475 4.645 4.170 0.000 0.000 0.293 45 I C 0.676 176.799 176.117 0.010 0.000 1.020 45 I CA -0.837 60.457 61.300 -0.009 0.000 1.088 45 I CB 2.354 40.306 38.000 -0.079 0.000 1.267 45 I HN 0.563 nan 8.210 nan 0.000 0.430 46 A N 4.753 127.569 122.820 -0.005 0.000 3.077 46 A HA 0.719 5.039 4.320 0.000 0.000 0.255 46 A C 0.549 178.133 177.584 -0.000 0.000 1.728 46 A CA 0.327 52.369 52.037 0.008 0.000 1.383 46 A CB -1.243 17.765 19.000 0.012 0.000 1.097 46 A HN 0.883 nan 8.150 nan 0.000 0.634 47 G N -0.620 108.184 108.800 0.006 0.000 3.058 47 G HA2 0.573 4.533 3.960 0.000 0.000 0.282 47 G HA3 0.573 4.533 3.960 0.000 0.000 0.282 47 G C 0.095 175.007 174.900 0.020 0.000 1.248 47 G CA 0.250 45.351 45.100 0.001 0.000 0.822 47 G HN 0.686 nan 8.290 nan 0.000 0.579 48 T N -1.823 112.742 114.554 0.018 0.000 2.813 48 T HA 0.449 4.799 4.350 0.000 0.000 0.297 48 T C 1.863 176.594 174.700 0.051 0.000 1.036 48 T CA 0.946 63.062 62.100 0.028 0.000 1.044 48 T CB 1.177 70.057 68.868 0.020 0.000 0.993 48 T HN 1.378 nan 8.240 nan 0.000 0.535 49 A N 1.906 124.761 122.820 0.059 0.000 1.917 49 A HA 0.058 4.378 4.320 0.000 0.000 0.219 49 A C 2.684 180.325 177.584 0.095 0.000 1.182 49 A CA 2.270 54.361 52.037 0.090 0.000 0.633 49 A CB -1.584 17.463 19.000 0.078 0.000 0.819 49 A HN 1.323 nan 8.150 nan 0.000 0.448 50 A N -0.862 121.993 122.820 0.058 0.000 1.897 50 A HA 0.083 4.403 4.320 0.000 0.000 0.215 50 A C 2.217 179.826 177.584 0.043 0.000 1.181 50 A CA 1.578 53.640 52.037 0.041 0.000 0.620 50 A CB -0.850 18.166 19.000 0.027 0.000 0.821 50 A HN 0.401 nan 8.150 nan 0.000 0.443 51 V N 0.050 119.990 119.914 0.044 0.000 2.343 51 V HA -0.259 3.861 4.120 0.000 0.000 0.247 51 V C 3.048 179.190 176.094 0.080 0.000 1.051 51 V CA 1.924 64.250 62.300 0.043 0.000 1.036 51 V CB -1.257 30.569 31.823 0.006 0.000 0.654 51 V HN 0.603 nan 8.190 nan 0.000 0.451 52 A N 0.194 123.077 122.820 0.105 0.000 1.902 52 A HA -0.146 4.174 4.320 0.000 0.000 0.217 52 A C 2.335 180.014 177.584 0.159 0.000 1.181 52 A CA 2.286 54.436 52.037 0.188 0.000 0.623 52 A CB -0.616 18.544 19.000 0.266 0.000 0.818 52 A HN 0.419 nan 8.150 nan 0.000 0.443 53 V N -0.630 119.287 119.914 0.004 0.000 2.283 53 V HA -0.146 3.974 4.120 0.000 0.000 0.243 53 V C 2.324 178.321 176.094 -0.162 0.000 1.039 53 V CA 1.690 63.783 62.300 -0.345 0.000 1.016 53 V CB -1.070 30.587 31.823 -0.277 0.000 0.650 53 V HN 0.415 nan 8.190 nan 0.000 0.449 54 E N -0.088 120.090 120.200 -0.037 0.000 2.160 54 E HA -0.206 4.144 4.350 0.000 0.000 0.195 54 E C 1.919 178.539 176.600 0.033 0.000 0.991 54 E CA 1.577 57.972 56.400 -0.009 0.000 0.810 54 E CB -0.341 29.371 29.700 0.020 0.000 0.742 54 E HN 0.704 nan 8.360 nan 0.000 0.466 55 F N 0.990 120.904 119.950 -0.059 0.000 2.098 55 F HA -0.075 4.452 4.527 -0.000 0.000 0.294 55 F C 2.298 178.091 175.800 -0.012 0.000 1.107 55 F CA 1.362 59.337 58.000 -0.042 0.000 1.234 55 F CB -0.219 38.750 39.000 -0.051 0.000 1.002 55 F HN -0.012 nan 8.300 nan 0.000 0.472 56 A N 0.788 123.653 122.820 0.075 0.000 1.865 56 A HA -0.267 4.053 4.320 0.000 0.000 0.217 56 A C 2.283 179.824 177.584 -0.072 0.000 1.191 56 A CA 2.023 54.072 52.037 0.019 0.000 0.623 56 A CB -1.063 17.986 19.000 0.081 0.000 0.826 56 A HN 0.484 nan 8.150 nan 0.000 0.444 57 R N -0.979 119.445 120.500 -0.126 0.000 2.112 57 R HA -0.211 4.129 4.340 0.000 0.000 0.242 57 R C 2.072 178.309 176.300 -0.106 0.000 1.137 57 R CA 2.031 58.063 56.100 -0.114 0.000 0.944 57 R CB -0.513 29.718 30.300 -0.116 0.000 0.857 57 R HN 0.452 nan 8.270 nan 0.000 0.435 58 L N -0.126 121.018 121.223 -0.131 0.000 2.017 58 L HA -0.200 4.140 4.340 0.000 0.000 0.208 58 L C 2.033 178.819 176.870 -0.141 0.000 1.073 58 L CA 1.845 56.600 54.840 -0.142 0.000 0.745 58 L CB -1.053 40.906 42.059 -0.167 0.000 0.894 58 L HN 0.275 nan 8.230 nan 0.000 0.432 59 Y N 0.361 120.439 120.300 -0.370 0.000 2.181 59 Y HA -0.183 4.367 4.550 -0.000 0.000 0.288 59 Y C 2.402 178.196 175.900 -0.177 0.000 1.146 59 Y CA 1.603 59.502 58.100 -0.334 0.000 1.164 59 Y CB -0.812 37.392 38.460 -0.426 0.000 0.982 59 Y HN 0.264 nan 8.280 nan 0.000 0.515 60 A N -0.767 121.956 122.820 -0.161 0.000 1.902 60 A HA -0.136 4.184 4.320 0.000 0.000 0.217 60 A C 2.420 179.910 177.584 -0.155 0.000 1.181 60 A CA 1.930 53.856 52.037 -0.185 0.000 0.623 60 A CB -1.315 17.640 19.000 -0.076 0.000 0.818 60 A HN 0.310 nan 8.150 nan 0.000 0.443 61 V N 0.179 120.025 119.914 -0.114 0.000 2.287 61 V HA -0.282 3.838 4.120 0.000 0.000 0.248 61 V C 2.520 178.574 176.094 -0.067 0.000 1.053 61 V CA 2.280 64.534 62.300 -0.076 0.000 1.027 61 V CB -0.757 31.018 31.823 -0.080 0.000 0.646 61 V HN 0.594 nan 8.190 nan 0.000 0.447 62 E N -0.127 120.001 120.200 -0.119 0.000 2.038 62 E HA -0.225 4.125 4.350 0.000 0.000 0.195 62 E C 2.275 178.842 176.600 -0.056 0.000 1.000 62 E CA 1.634 57.981 56.400 -0.088 0.000 0.803 62 E CB -0.246 29.388 29.700 -0.110 0.000 0.750 62 E HN 0.516 nan 8.360 nan 0.000 0.448 63 L N 0.497 121.584 121.223 -0.228 0.000 1.990 63 L HA -0.257 4.083 4.340 0.000 0.000 0.213 63 L C 2.761 179.622 176.870 -0.015 0.000 1.072 63 L CA 1.856 56.579 54.840 -0.196 0.000 0.755 63 L CB -0.605 41.238 42.059 -0.360 0.000 0.889 63 L HN 0.224 nan 8.230 nan 0.000 0.432 64 E N -0.666 119.522 120.200 -0.019 0.000 2.072 64 E HA -0.290 4.060 4.350 0.000 0.000 0.191 64 E C 2.271 178.914 176.600 0.071 0.000 0.985 64 E CA 1.144 57.559 56.400 0.026 0.000 0.801 64 E CB -0.237 29.467 29.700 0.006 0.000 0.750 64 E HN 0.458 nan 8.360 nan 0.000 0.452 65 H N -0.584 118.477 119.070 -0.014 0.000 2.321 65 H HA -0.255 4.301 4.556 0.000 0.000 0.295 65 H C 2.013 177.349 175.328 0.012 0.000 1.102 65 H CA 2.196 58.239 56.048 -0.008 0.000 1.266 65 H CB -0.406 29.351 29.762 -0.009 0.000 1.363 65 H HN 0.410 nan 8.280 nan 0.000 0.492 66 Y N 1.429 121.741 120.300 0.019 0.000 2.128 66 Y HA -0.231 4.319 4.550 -0.000 0.000 0.284 66 Y C 2.855 178.704 175.900 -0.085 0.000 1.154 66 Y CA 2.217 60.289 58.100 -0.047 0.000 1.149 66 Y CB -0.378 38.071 38.460 -0.019 0.000 0.976 66 Y HN 0.328 nan 8.280 nan 0.000 0.505 67 E N 0.221 120.476 120.200 0.091 0.000 2.118 67 E HA -0.243 4.107 4.350 0.000 0.000 0.195 67 E C 2.040 178.570 176.600 -0.115 0.000 0.992 67 E CA 1.525 57.928 56.400 0.005 0.000 0.804 67 E CB -0.072 29.672 29.700 0.073 0.000 0.741 67 E HN 0.526 nan 8.360 nan 0.000 0.458 68 K N 0.112 120.436 120.400 -0.127 0.000 2.097 68 K HA -0.097 4.223 4.320 0.000 0.000 0.205 68 K C 2.294 178.767 176.600 -0.210 0.000 1.050 68 K CA 0.972 57.174 56.287 -0.142 0.000 0.938 68 K CB -0.059 32.366 32.500 -0.125 0.000 0.718 68 K HN 0.218 nan 8.250 nan 0.000 0.442 69 L N 0.845 121.875 121.223 -0.323 0.000 2.056 69 L HA -0.149 4.191 4.340 0.000 0.000 0.207 69 L C 1.823 178.507 176.870 -0.310 0.000 1.078 69 L CA 1.092 55.731 54.840 -0.334 0.000 0.749 69 L CB -0.079 41.730 42.059 -0.416 0.000 0.901 69 L HN 0.150 nan 8.230 nan 0.000 0.433 70 E N -1.033 118.919 120.200 -0.413 0.000 2.489 70 E HA 0.138 4.488 4.350 0.000 0.000 0.204 70 E C 1.515 177.990 176.600 -0.208 0.000 1.006 70 E CA 0.757 56.930 56.400 -0.378 0.000 0.936 70 E CB 1.069 30.352 29.700 -0.696 0.000 1.002 70 E HN 0.425 nan 8.360 nan 0.000 0.488 71 G N 1.175 109.880 108.800 -0.159 0.000 2.299 71 G HA2 -0.310 3.650 3.960 0.000 0.000 0.237 71 G HA3 -0.310 3.650 3.960 0.000 0.000 0.237 71 G C 0.551 175.438 174.900 -0.022 0.000 1.027 71 G CA 0.532 45.588 45.100 -0.073 0.000 0.619 71 G HN 0.323 nan 8.290 nan 0.000 0.513 72 V N -2.735 117.177 119.914 -0.003 0.000 3.102 72 V HA 0.916 5.036 4.120 0.000 0.000 0.312 72 V C -2.710 173.490 176.094 0.176 0.000 1.135 72 V CA -2.589 59.761 62.300 0.084 0.000 1.022 72 V CB 1.937 33.825 31.823 0.109 0.000 1.056 72 V HN 0.084 nan 8.190 nan 0.000 0.436 73 P HA 0.401 nan 4.420 nan 0.000 0.274 73 P C -0.280 177.091 177.300 0.118 0.000 1.231 73 P CA -0.415 62.785 63.100 0.166 0.000 0.790 73 P CB 0.456 32.209 31.700 0.088 0.000 0.951 74 L N 0.912 122.081 121.223 -0.089 0.000 2.483 74 L HA 0.104 4.444 4.340 0.000 0.000 0.275 74 L C 1.439 178.196 176.870 -0.188 0.000 1.220 74 L CA 0.065 54.718 54.840 -0.311 0.000 0.833 74 L CB -0.224 41.528 42.059 -0.512 0.000 1.102 74 L HN 0.497 nan 8.230 nan 0.000 0.490 75 T N -1.580 112.868 114.554 -0.178 0.000 2.748 75 T HA -0.020 4.330 4.350 0.000 0.000 0.304 75 T C 0.905 175.534 174.700 -0.117 0.000 1.041 75 T CA -0.221 61.779 62.100 -0.167 0.000 1.033 75 T CB 0.412 69.222 68.868 -0.096 0.000 0.995 75 T HN 0.433 nan 8.240 nan 0.000 0.536 76 F N 1.620 121.454 119.950 -0.194 0.000 2.095 76 F HA 0.011 4.538 4.527 0.000 0.000 0.298 76 F C 2.678 178.392 175.800 -0.143 0.000 1.104 76 F CA 1.785 59.702 58.000 -0.139 0.000 1.232 76 F CB -1.114 37.817 39.000 -0.116 0.000 0.987 76 F HN 0.778 nan 8.300 nan 0.000 0.475 77 A N 0.262 123.031 122.820 -0.084 0.000 1.927 77 A HA -0.198 4.123 4.320 0.000 0.000 0.220 77 A C 2.526 179.932 177.584 -0.297 0.000 1.185 77 A CA 2.076 53.988 52.037 -0.208 0.000 0.639 77 A CB -1.847 17.089 19.000 -0.108 0.000 0.820 77 A HN 0.524 nan 8.150 nan 0.000 0.451 78 G N -0.521 108.129 108.800 -0.249 0.000 2.421 78 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 78 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 78 G C 1.648 176.369 174.900 -0.298 0.000 1.171 78 G CA 1.110 46.048 45.100 -0.270 0.000 0.775 78 G HN 0.600 nan 8.290 nan 0.000 0.543 79 K N 0.042 120.244 120.400 -0.330 0.000 2.059 79 K HA -0.093 4.227 4.320 0.000 0.000 0.212 79 K C 2.430 178.886 176.600 -0.240 0.000 1.050 79 K CA 1.387 57.508 56.287 -0.277 0.000 0.927 79 K CB -0.344 31.956 32.500 -0.333 0.000 0.714 79 K HN 0.344 nan 8.250 nan 0.000 0.447 80 I N 1.264 121.550 120.570 -0.473 0.000 2.226 80 I HA -0.300 3.870 4.170 0.000 0.000 0.245 80 I C 2.317 178.224 176.117 -0.351 0.000 1.100 80 I CA 1.028 62.058 61.300 -0.450 0.000 1.374 80 I CB -0.410 37.173 38.000 -0.694 0.000 1.057 80 I HN 0.237 nan 8.210 nan 0.000 0.413 81 N N 1.136 119.624 118.700 -0.353 0.000 2.025 81 N HA -0.195 4.545 4.740 0.000 0.000 0.194 81 N C 1.948 177.394 175.510 -0.106 0.000 1.044 81 N CA 1.537 54.440 53.050 -0.245 0.000 0.851 81 N CB -0.047 38.321 38.487 -0.198 0.000 1.036 81 N HN 0.039 nan 8.380 nan 0.000 0.422 82 R N 0.709 121.163 120.500 -0.077 0.000 2.103 82 R HA -0.098 4.242 4.340 0.000 0.000 0.242 82 R C 2.193 178.527 176.300 0.057 0.000 1.142 82 R CA 0.557 56.658 56.100 0.001 0.000 0.960 82 R CB -1.439 28.864 30.300 0.005 0.000 0.858 82 R HN 0.401 nan 8.270 nan 0.000 0.439 83 L N 0.290 121.553 121.223 0.066 0.000 1.970 83 L HA -0.188 4.152 4.340 0.000 0.000 0.212 83 L C 2.258 179.104 176.870 -0.040 0.000 1.071 83 L CA 1.895 56.668 54.840 -0.111 0.000 0.751 83 L CB -0.609 41.324 42.059 -0.210 0.000 0.889 83 L HN 0.212 nan 8.230 nan 0.000 0.432 84 A N 0.035 122.923 122.820 0.114 0.000 1.908 84 A HA -0.258 4.062 4.320 0.000 0.000 0.218 84 A C 2.093 179.750 177.584 0.122 0.000 1.181 84 A CA 1.952 54.151 52.037 0.271 0.000 0.627 84 A CB -0.784 18.429 19.000 0.355 0.000 0.818 84 A HN 0.512 nan 8.150 nan 0.000 0.445 85 I N -0.956 119.655 120.570 0.068 0.000 2.163 85 I HA -0.319 3.851 4.170 0.000 0.000 0.243 85 I C 2.735 178.872 176.117 0.033 0.000 1.085 85 I CA 2.017 63.347 61.300 0.050 0.000 1.347 85 I CB -0.233 37.784 38.000 0.029 0.000 1.044 85 I HN 0.546 nan 8.210 nan 0.000 0.408 86 M N 0.264 119.874 119.600 0.016 0.000 2.117 86 M HA -0.195 4.285 4.480 0.000 0.000 0.262 86 M C 2.262 178.592 176.300 0.051 0.000 1.065 86 M CA 1.836 57.146 55.300 0.016 0.000 1.114 86 M CB -0.029 32.551 32.600 -0.034 0.000 1.361 86 M HN 0.021 nan 8.290 nan 0.000 0.408 87 V N 0.934 120.847 119.914 -0.001 0.000 2.237 87 V HA -0.292 3.828 4.120 0.000 0.000 0.245 87 V C 2.396 178.472 176.094 -0.030 0.000 1.046 87 V CA 2.243 64.490 62.300 -0.089 0.000 1.007 87 V CB -0.820 30.763 31.823 -0.400 0.000 0.638 87 V HN 0.521 nan 8.190 nan 0.000 0.445 88 R N 0.021 120.533 120.500 0.021 0.000 2.127 88 R HA -0.141 4.199 4.340 0.000 0.000 0.238 88 R C 2.399 178.716 176.300 0.027 0.000 1.134 88 R CA 1.387 57.511 56.100 0.041 0.000 0.975 88 R CB -0.831 29.513 30.300 0.073 0.000 0.865 88 R HN 0.625 nan 8.270 nan 0.000 0.447 89 G N 0.948 109.764 108.800 0.027 0.000 2.422 89 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 89 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 89 G C 1.172 176.083 174.900 0.019 0.000 1.146 89 G CA 0.708 45.822 45.100 0.023 0.000 0.769 89 G HN 0.265 nan 8.290 nan 0.000 0.547 90 N N -0.063 118.649 118.700 0.020 0.000 2.424 90 N HA 0.119 4.859 4.740 0.000 0.000 0.178 90 N C 1.997 177.505 175.510 -0.004 0.000 1.060 90 N CA 0.205 53.263 53.050 0.013 0.000 0.901 90 N CB 0.101 38.604 38.487 0.026 0.000 0.979 90 N HN 0.285 nan 8.380 nan 0.000 0.451 91 L N -0.087 121.131 121.223 -0.007 0.000 2.446 91 L HA 0.198 4.538 4.340 0.000 0.000 0.219 91 L C 1.846 178.717 176.870 0.001 0.000 1.116 91 L CA 0.203 55.038 54.840 -0.008 0.000 0.844 91 L CB -0.120 41.935 42.059 -0.007 0.000 0.970 91 L HN 0.036 nan 8.230 nan 0.000 0.457 92 A N 0.030 122.854 122.820 0.007 0.000 2.206 92 A HA 0.394 4.714 4.320 0.000 0.000 0.211 92 A C 1.090 178.677 177.584 0.006 0.000 1.158 92 A CA 0.938 52.980 52.037 0.009 0.000 0.761 92 A CB -0.283 18.725 19.000 0.013 0.000 0.801 92 A HN 0.326 nan 8.150 nan 0.000 0.473 100 A N 1.573 124.323 122.820 -0.116 0.000 2.506 100 A HA 0.669 4.989 4.320 0.000 0.000 0.320 100 A C -0.406 177.032 177.584 -0.243 0.000 1.424 100 A CA -0.138 51.800 52.037 -0.165 0.000 1.044 100 A CB 0.139 19.020 19.000 -0.198 0.000 1.140 100 A HN 0.228 nan 8.150 nan 0.000 0.538 101 L N 4.791 125.919 121.223 -0.159 0.000 2.265 101 L HA 0.448 4.788 4.340 0.000 0.000 0.289 101 L C -2.191 174.611 176.870 -0.114 0.000 1.033 101 L CA -2.111 52.648 54.840 -0.134 0.000 0.814 101 L CB 0.704 42.757 42.059 -0.010 0.000 1.203 101 L HN 0.385 nan 8.230 nan 0.000 0.423 102 P HA 0.359 nan 4.420 nan 0.000 0.276 102 P C -0.825 176.560 177.300 0.141 0.000 1.252 102 P CA -0.600 62.434 63.100 -0.110 0.000 0.802 102 P CB 1.351 32.891 31.700 -0.267 0.000 1.035 103 L N 1.912 123.221 121.223 0.145 0.000 2.381 103 L HA 0.506 4.846 4.340 0.000 0.000 0.274 103 L C -1.244 175.742 176.870 0.193 0.000 0.988 103 L CA -1.081 53.866 54.840 0.179 0.000 0.824 103 L CB 1.715 43.851 42.059 0.129 0.000 1.263 103 L HN 0.267 nan 8.230 nan 0.000 0.410 104 L N 4.779 126.136 121.223 0.224 0.000 2.322 104 L HA 0.818 5.158 4.340 0.000 0.000 0.281 104 L C -0.548 176.464 176.870 0.236 0.000 1.014 104 L CA 0.026 55.002 54.840 0.227 0.000 0.815 104 L CB 1.678 43.874 42.059 0.230 0.000 1.247 104 L HN 0.642 nan 8.230 nan 0.000 0.421 105 A N 3.280 126.242 122.820 0.237 0.000 2.350 105 A HA 0.964 5.284 4.320 0.000 0.000 0.324 105 A C -0.230 177.525 177.584 0.285 0.000 1.118 105 A CA 0.128 52.302 52.037 0.228 0.000 0.783 105 A CB 1.302 20.412 19.000 0.183 0.000 1.236 105 A HN 1.006 nan 8.150 nan 0.000 0.457 106 G N -0.655 108.307 108.800 0.271 0.000 2.660 106 G HA2 0.525 4.485 3.960 0.000 0.000 0.290 106 G HA3 0.525 4.485 3.960 0.000 0.000 0.290 106 G C -2.116 172.864 174.900 0.133 0.000 1.432 106 G CA -0.401 44.892 45.100 0.320 0.000 0.807 106 G HN 0.863 nan 8.290 nan 0.000 0.485 107 Y N 0.634 120.966 120.300 0.053 0.000 2.376 107 Y HA 0.565 5.115 4.550 -0.000 0.000 0.340 107 Y C -1.127 174.672 175.900 -0.169 0.000 0.965 107 Y CA -0.824 57.242 58.100 -0.056 0.000 1.078 107 Y CB 2.418 40.958 38.460 0.133 0.000 1.193 107 Y HN 0.465 nan 8.280 nan 0.000 0.452 108 D N 6.435 126.494 120.400 -0.569 0.000 2.412 108 D HA 0.174 4.814 4.640 0.000 0.000 0.224 108 D C 1.142 177.243 176.300 -0.331 0.000 1.093 108 D CA -0.268 53.487 54.000 -0.407 0.000 0.850 108 D CB 0.589 41.113 40.800 -0.459 0.000 1.046 108 D HN 0.639 nan 8.370 nan 0.000 0.507 109 I N 1.347 121.822 120.570 -0.158 0.000 2.394 109 I HA -0.160 4.010 4.170 0.000 0.000 0.251 109 I C 0.947 177.120 176.117 0.092 0.000 1.136 109 I CA 0.777 62.064 61.300 -0.022 0.000 1.425 109 I CB -0.541 37.395 38.000 -0.106 0.000 1.079 109 I HN 0.277 nan 8.210 nan 0.000 0.425 110 H N 2.082 121.085 119.070 -0.112 0.000 2.567 110 H HA 0.351 4.907 4.556 0.000 0.000 0.276 110 H C 1.067 176.342 175.328 -0.088 0.000 1.016 110 H CA -0.163 55.840 56.048 -0.074 0.000 1.186 110 H CB -0.627 29.109 29.762 -0.044 0.000 1.351 110 H HN 0.451 nan 8.280 nan 0.000 0.605 111 A N 0.453 123.257 122.820 -0.028 0.000 2.401 111 A HA 0.264 4.584 4.320 0.000 0.000 0.259 111 A C 1.592 179.135 177.584 -0.069 0.000 1.103 111 A CA 0.216 52.200 52.037 -0.087 0.000 0.789 111 A CB 0.393 19.272 19.000 -0.201 0.000 1.035 111 A HN 0.451 nan 8.150 nan 0.000 0.491 112 S N 1.358 117.026 115.700 -0.053 0.000 2.356 112 S HA -0.137 4.333 4.470 0.000 0.000 0.223 112 S C 0.615 175.189 174.600 -0.042 0.000 1.032 112 S CA 1.420 59.596 58.200 -0.040 0.000 1.005 112 S CB -0.355 62.827 63.200 -0.030 0.000 0.867 112 S HN 0.799 nan 8.310 nan 0.000 0.449 113 D N 2.470 122.835 120.400 -0.057 0.000 2.373 113 D HA 0.413 5.053 4.640 0.000 0.000 0.227 113 D C -2.188 174.067 176.300 -0.075 0.000 1.091 113 D CA -2.710 51.259 54.000 -0.051 0.000 0.840 113 D CB 1.602 42.376 40.800 -0.044 0.000 1.060 113 D HN -0.040 nan 8.370 nan 0.000 0.502 114 P HA -0.085 nan 4.420 nan 0.000 0.223 114 P C 1.236 178.541 177.300 0.009 0.000 1.151 114 P CA 0.635 63.733 63.100 -0.003 0.000 0.787 114 P CB 0.391 32.142 31.700 0.084 0.000 0.788 115 Q N -0.198 119.600 119.800 -0.003 0.000 2.079 115 Q HA -0.049 4.291 4.340 0.000 0.000 0.200 115 Q C 1.280 177.255 176.000 -0.042 0.000 0.974 115 Q CA 1.686 57.492 55.803 0.005 0.000 0.840 115 Q CB -0.665 28.078 28.738 0.009 0.000 0.898 115 Q HN 0.337 nan 8.270 nan 0.000 0.430 116 S N -1.186 114.465 115.700 -0.082 0.000 2.449 116 S HA 0.579 5.049 4.470 0.000 0.000 0.237 116 S C 0.730 175.203 174.600 -0.212 0.000 1.214 116 S CA 0.029 58.161 58.200 -0.113 0.000 1.226 116 S CB 0.858 64.015 63.200 -0.073 0.000 0.904 116 S HN 0.231 nan 8.310 nan 0.000 0.490 117 A N 0.860 123.475 122.820 -0.342 0.000 2.275 117 A HA 0.607 4.927 4.320 0.000 0.000 0.212 117 A C 1.285 178.486 177.584 -0.638 0.000 1.201 117 A CA 0.094 51.761 52.037 -0.618 0.000 0.843 117 A CB -0.554 17.790 19.000 -1.093 0.000 0.873 117 A HN 0.720 nan 8.150 nan 0.000 0.492 118 G N 0.122 108.704 108.800 -0.363 0.000 2.491 118 G HA2 0.452 4.412 3.960 0.000 0.000 0.242 118 G HA3 0.452 4.412 3.960 0.000 0.000 0.242 118 G C -0.143 174.615 174.900 -0.236 0.000 1.266 118 G CA -0.310 44.660 45.100 -0.217 0.000 0.844 118 G HN 0.254 nan 8.290 nan 0.000 0.571 119 R N 0.616 120.998 120.500 -0.196 0.000 2.673 119 R HA 0.472 4.812 4.340 0.000 0.000 0.281 119 R C -1.014 175.301 176.300 0.025 0.000 0.991 119 R CA -0.704 55.288 56.100 -0.180 0.000 0.896 119 R CB 2.242 32.195 30.300 -0.579 0.000 1.201 119 R HN 0.475 nan 8.270 nan 0.000 0.457 120 I N 2.054 122.667 120.570 0.072 0.000 2.499 120 I HA 0.412 4.582 4.170 0.000 0.000 0.288 120 I C -0.608 175.590 176.117 0.134 0.000 1.048 120 I CA -1.101 60.270 61.300 0.118 0.000 1.062 120 I CB 2.481 40.525 38.000 0.073 0.000 1.238 120 I HN 0.089 nan 8.210 nan 0.000 0.426 121 V N 4.701 124.713 119.914 0.164 0.000 2.588 121 V HA 0.547 4.667 4.120 0.000 0.000 0.304 121 V C -0.028 176.114 176.094 0.080 0.000 1.042 121 V CA -0.409 61.958 62.300 0.110 0.000 0.877 121 V CB 2.033 33.927 31.823 0.118 0.000 0.996 121 V HN 0.908 nan 8.190 nan 0.000 0.425 122 S N 3.717 119.405 115.700 -0.021 0.000 2.715 122 S HA 0.900 5.370 4.470 0.000 0.000 0.307 122 S C -1.189 173.337 174.600 -0.123 0.000 1.119 122 S CA -0.674 57.558 58.200 0.055 0.000 0.937 122 S CB 2.078 65.308 63.200 0.050 0.000 1.150 122 S HN 0.284 nan 8.310 nan 0.000 0.521 123 F N 1.030 121.004 119.950 0.041 0.000 2.551 123 F HA 0.470 4.997 4.527 0.000 0.000 0.316 123 F C 0.142 175.943 175.800 0.002 0.000 1.089 123 F CA -0.807 57.216 58.000 0.038 0.000 0.915 123 F CB 1.663 40.681 39.000 0.030 0.000 1.186 123 F HN 0.784 nan 8.300 nan 0.000 0.456 124 D N 1.028 121.509 120.400 0.136 0.000 2.451 124 D HA 0.403 5.043 4.640 0.000 0.000 0.259 124 D C 1.145 177.486 176.300 0.068 0.000 1.201 124 D CA -0.290 53.745 54.000 0.059 0.000 1.028 124 D CB 0.349 41.147 40.800 -0.002 0.000 1.095 124 D HN 0.548 nan 8.370 nan 0.000 0.539 125 A N -0.093 122.744 122.820 0.029 0.000 1.958 125 A HA -0.029 4.291 4.320 0.000 0.000 0.221 125 A C 1.992 179.591 177.584 0.025 0.000 1.178 125 A CA 2.378 54.425 52.037 0.018 0.000 0.642 125 A CB -1.211 17.790 19.000 0.003 0.000 0.816 125 A HN 0.749 nan 8.150 nan 0.000 0.453 126 A N -2.162 120.677 122.820 0.033 0.000 2.423 126 A HA 0.465 4.785 4.320 0.000 0.000 0.246 126 A C 1.552 179.178 177.584 0.071 0.000 1.278 126 A CA 0.959 53.017 52.037 0.035 0.000 0.903 126 A CB -0.882 18.129 19.000 0.018 0.000 0.997 126 A HN 1.940 nan 8.150 nan 0.000 0.510 127 G N -1.299 107.573 108.800 0.120 0.000 2.136 127 G HA2 -0.053 3.907 3.960 0.000 0.000 0.242 127 G HA3 -0.053 3.907 3.960 0.000 0.000 0.242 127 G C 0.590 175.685 174.900 0.324 0.000 0.989 127 G CA 0.134 45.358 45.100 0.207 0.000 0.682 127 G HN 1.416 nan 8.290 nan 0.000 0.522 128 G N 0.371 109.293 108.800 0.202 0.000 2.353 128 G HA2 0.533 4.493 3.960 0.000 0.000 0.284 128 G HA3 0.533 4.493 3.960 0.000 0.000 0.284 128 G C 0.779 175.662 174.900 -0.029 0.000 1.172 128 G CA -0.133 45.017 45.100 0.084 0.000 0.854 128 G HN 0.823 nan 8.290 nan 0.000 0.485 129 W N 1.579 122.728 121.300 -0.253 0.000 2.086 129 W HA 0.511 5.171 4.660 -0.000 0.000 0.355 129 W C -0.526 175.751 176.519 -0.405 0.000 1.313 129 W CA -1.133 55.778 57.345 -0.724 0.000 1.358 129 W CB 0.388 29.421 29.460 -0.712 0.000 1.166 129 W HN 0.473 nan 8.180 nan 0.000 0.630 130 N N 0.835 119.424 118.700 -0.186 0.000 2.537 130 N HA 0.296 5.036 4.740 0.000 0.000 0.281 130 N C -1.625 173.891 175.510 0.010 0.000 1.097 130 N CA -0.594 52.350 53.050 -0.177 0.000 0.964 130 N CB 1.758 40.129 38.487 -0.194 0.000 1.588 130 N HN 0.317 nan 8.380 nan 0.000 0.511 131 I N 2.276 122.889 120.570 0.071 0.000 2.342 131 I HA 0.181 4.351 4.170 0.000 0.000 0.291 131 I C -0.026 176.097 176.117 0.011 0.000 1.010 131 I CA -0.513 60.850 61.300 0.106 0.000 1.308 131 I CB 1.191 39.300 38.000 0.181 0.000 1.400 131 I HN 0.386 nan 8.210 nan 0.000 0.488 132 E N 6.307 126.507 120.200 -0.000 0.000 2.129 132 E HA 0.127 4.477 4.350 0.000 0.000 0.283 132 E C 0.065 176.627 176.600 -0.063 0.000 1.080 132 E CA 0.094 56.462 56.400 -0.054 0.000 0.867 132 E CB 0.892 30.554 29.700 -0.064 0.000 1.056 132 E HN 0.526 nan 8.360 nan 0.000 0.404 133 E N 1.629 121.779 120.200 -0.082 0.000 2.481 133 E HA 0.028 4.378 4.350 0.000 0.000 0.198 133 E C 0.705 177.246 176.600 -0.098 0.000 1.027 133 E CA 0.019 56.378 56.400 -0.069 0.000 0.900 133 E CB 0.485 30.155 29.700 -0.050 0.000 0.993 133 E HN 0.407 nan 8.360 nan 0.000 0.482 134 E N -0.116 119.975 120.200 -0.183 0.000 2.481 134 E HA -0.001 4.349 4.350 0.000 0.000 0.195 134 E C 1.153 177.536 176.600 -0.362 0.000 1.047 134 E CA 0.524 56.754 56.400 -0.283 0.000 0.867 134 E CB 0.465 29.894 29.700 -0.452 0.000 0.858 134 E HN 0.383 nan 8.360 nan 0.000 0.513 135 G N 0.784 109.427 108.800 -0.260 0.000 2.279 135 G HA2 -0.271 3.689 3.960 0.000 0.000 0.223 135 G HA3 -0.271 3.689 3.960 0.000 0.000 0.223 135 G C 0.002 174.748 174.900 -0.257 0.000 1.015 135 G CA 0.366 45.351 45.100 -0.191 0.000 0.621 135 G HN 0.327 nan 8.290 nan 0.000 0.506 136 Y N -1.177 118.926 120.300 -0.328 0.000 2.644 136 Y HA 0.906 5.456 4.550 -0.000 0.000 0.338 136 Y C -0.465 175.366 175.900 -0.114 0.000 1.119 136 Y CA -1.117 56.846 58.100 -0.228 0.000 1.060 136 Y CB 1.341 39.606 38.460 -0.324 0.000 1.294 136 Y HN 0.454 nan 8.280 nan 0.000 0.472 137 Q N 1.156 121.057 119.800 0.168 0.000 2.647 137 Q HA 0.821 5.161 4.340 0.000 0.000 0.283 137 Q C -2.161 173.912 176.000 0.122 0.000 0.943 137 Q CA -0.211 55.655 55.803 0.105 0.000 0.813 137 Q CB 2.387 31.146 28.738 0.035 0.000 1.477 137 Q HN 1.365 nan 8.270 nan 0.000 0.393 138 A N 0.886 123.762 122.820 0.093 0.000 2.574 138 A HA 0.836 5.156 4.320 0.000 0.000 0.297 138 A C -1.391 176.227 177.584 0.057 0.000 1.062 138 A CA 0.004 52.089 52.037 0.079 0.000 0.686 138 A CB 1.238 20.286 19.000 0.080 0.000 1.285 138 A HN 1.374 nan 8.150 nan 0.000 0.403 139 V N -1.105 118.841 119.914 0.054 0.000 3.078 139 V HA 1.041 5.161 4.120 0.000 0.000 0.311 139 V C 0.279 176.394 176.094 0.035 0.000 1.138 139 V CA 0.041 62.365 62.300 0.040 0.000 1.007 139 V CB 0.985 32.835 31.823 0.045 0.000 1.045 139 V HN 2.945 nan 8.190 nan 0.000 0.432 140 G N 2.032 110.846 108.800 0.023 0.000 2.525 140 G HA2 0.114 4.074 3.960 0.000 0.000 0.685 140 G HA3 0.114 4.074 3.960 0.000 0.000 0.685 140 G C 0.517 175.434 174.900 0.028 0.000 1.290 140 G CA 0.374 45.489 45.100 0.025 0.000 0.915 140 G HN 2.255 nan 8.290 nan 0.000 0.548 141 S N -1.160 114.563 115.700 0.038 0.000 2.399 141 S HA 0.120 4.590 4.470 0.000 0.000 0.231 141 S C 2.243 176.906 174.600 0.104 0.000 1.022 141 S CA 2.052 60.285 58.200 0.054 0.000 0.983 141 S CB -0.187 63.048 63.200 0.058 0.000 0.803 141 S HN 2.152 nan 8.310 nan 0.000 0.480 142 G N 1.310 110.192 108.800 0.137 0.000 3.233 142 G HA2 0.185 4.145 3.960 0.000 0.000 0.227 142 G HA3 0.185 4.145 3.960 0.000 0.000 0.227 142 G C 1.311 176.309 174.900 0.164 0.000 1.175 142 G CA 0.409 45.671 45.100 0.269 0.000 0.781 142 G HN 0.662 nan 8.290 nan 0.000 0.542 143 S N 0.293 116.020 115.700 0.045 0.000 2.383 143 S HA -0.066 4.404 4.470 0.000 0.000 0.229 143 S C 2.191 176.767 174.600 -0.040 0.000 1.030 143 S CA 0.541 58.750 58.200 0.016 0.000 1.002 143 S CB -0.277 62.925 63.200 0.004 0.000 0.829 143 S HN 0.232 nan 8.310 nan 0.000 0.467 144 L N -0.502 120.607 121.223 -0.190 0.000 2.056 144 L HA -0.007 4.333 4.340 0.000 0.000 0.207 144 L C 2.540 179.264 176.870 -0.243 0.000 1.078 144 L CA 1.638 56.303 54.840 -0.292 0.000 0.749 144 L CB -0.842 40.902 42.059 -0.525 0.000 0.901 144 L HN 0.329 nan 8.230 nan 0.000 0.433 145 F N 0.138 120.094 119.950 0.010 0.000 2.146 145 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 145 F C 2.680 178.482 175.800 0.004 0.000 1.096 145 F CA 1.006 59.009 58.000 0.006 0.000 1.275 145 F CB -1.189 37.810 39.000 -0.002 0.000 1.008 145 F HN 0.015 nan 8.300 nan 0.000 0.480 146 A N 0.335 123.268 122.820 0.188 0.000 1.865 146 A HA -0.229 4.091 4.320 0.000 0.000 0.217 146 A C 2.272 179.874 177.584 0.029 0.000 1.191 146 A CA 1.911 54.009 52.037 0.102 0.000 0.623 146 A CB -0.799 18.258 19.000 0.094 0.000 0.826 146 A HN 0.316 nan 8.150 nan 0.000 0.444 147 K N -0.306 120.117 120.400 0.038 0.000 2.063 147 K HA -0.098 4.222 4.320 0.000 0.000 0.208 147 K C 2.328 178.925 176.600 -0.005 0.000 1.048 147 K CA 1.549 57.866 56.287 0.049 0.000 0.928 147 K CB -0.192 32.392 32.500 0.139 0.000 0.713 147 K HN 0.437 nan 8.250 nan 0.000 0.442 148 S N 0.160 115.873 115.700 0.022 0.000 2.423 148 S HA -0.104 4.366 4.470 0.000 0.000 0.231 148 S C 1.913 176.517 174.600 0.008 0.000 1.014 148 S CA 1.083 59.300 58.200 0.027 0.000 0.965 148 S CB -0.054 63.173 63.200 0.044 0.000 0.785 148 S HN 0.313 nan 8.310 nan 0.000 0.495 149 S N 1.384 117.087 115.700 0.006 0.000 2.357 149 S HA 0.021 4.491 4.470 0.000 0.000 0.221 149 S C 1.899 176.445 174.600 -0.089 0.000 1.031 149 S CA 0.932 59.129 58.200 -0.004 0.000 0.982 149 S CB -0.288 62.933 63.200 0.036 0.000 0.853 149 S HN 0.441 nan 8.310 nan 0.000 0.458 150 M N 0.901 120.363 119.600 -0.230 0.000 2.213 150 M HA -0.083 4.397 4.480 0.000 0.000 0.263 150 M C 2.293 178.309 176.300 -0.474 0.000 1.062 150 M CA 1.378 56.405 55.300 -0.454 0.000 1.105 150 M CB -0.349 31.721 32.600 -0.882 0.000 1.385 150 M HN 0.311 nan 8.290 nan 0.000 0.417 151 K N 0.585 120.767 120.400 -0.363 0.000 2.113 151 K HA -0.193 4.127 4.320 0.000 0.000 0.208 151 K C 1.845 178.469 176.600 0.040 0.000 1.047 151 K CA 1.337 57.601 56.287 -0.038 0.000 0.928 151 K CB 0.162 32.711 32.500 0.082 0.000 0.716 151 K HN 0.150 nan 8.250 nan 0.000 0.446 152 K N 0.065 120.469 120.400 0.008 0.000 2.211 152 K HA 0.023 4.343 4.320 0.000 0.000 0.201 152 K C 1.916 178.540 176.600 0.040 0.000 1.052 152 K CA 0.700 57.008 56.287 0.035 0.000 0.973 152 K CB 0.232 32.748 32.500 0.026 0.000 0.766 152 K HN 0.254 nan 8.250 nan 0.000 0.466 153 L N -0.478 120.761 121.223 0.027 0.000 2.554 153 L HA 0.043 4.383 4.340 0.000 0.000 0.225 153 L C 2.058 178.982 176.870 0.091 0.000 1.104 153 L CA 0.075 54.939 54.840 0.040 0.000 0.866 153 L CB -0.241 41.831 42.059 0.022 0.000 1.047 153 L HN 0.001 nan 8.230 nan 0.000 0.468 154 Y N 1.784 122.063 120.300 -0.036 0.000 2.224 154 Y HA -0.278 4.272 4.550 0.000 0.000 0.289 154 Y C 2.848 178.779 175.900 0.051 0.000 1.146 154 Y CA 1.118 59.229 58.100 0.017 0.000 1.182 154 Y CB -0.334 38.175 38.460 0.082 0.000 0.983 154 Y HN 0.280 nan 8.280 nan 0.000 0.524 155 S N -0.271 115.445 115.700 0.027 0.000 2.413 155 S HA -0.348 4.122 4.470 0.000 0.000 0.237 155 S C 1.617 176.162 174.600 -0.092 0.000 1.044 155 S CA 1.861 60.031 58.200 -0.050 0.000 1.024 155 S CB -0.772 62.435 63.200 0.012 0.000 0.829 155 S HN 0.703 nan 8.310 nan 0.000 0.475 156 Q N 0.505 120.268 119.800 -0.060 0.000 2.444 156 Q HA 0.259 4.599 4.340 0.000 0.000 0.206 156 Q C -0.431 175.525 176.000 -0.073 0.000 0.948 156 Q CA 0.040 55.812 55.803 -0.052 0.000 0.946 156 Q CB 0.115 28.839 28.738 -0.023 0.000 1.027 156 Q HN 0.385 nan 8.270 nan 0.000 0.513 157 V N 1.593 121.424 119.914 -0.138 0.000 2.385 157 V HA 0.053 4.173 4.120 0.000 0.000 0.269 157 V C 0.989 177.023 176.094 -0.100 0.000 1.043 157 V CA 0.592 62.825 62.300 -0.111 0.000 0.906 157 V CB 1.153 32.901 31.823 -0.125 0.000 0.995 157 V HN 0.379 nan 8.190 nan 0.000 0.467 158 T N -0.473 114.053 114.554 -0.047 0.000 2.966 158 T HA 0.226 4.576 4.350 0.000 0.000 0.254 158 T C 0.163 174.873 174.700 0.016 0.000 0.961 158 T CA 0.189 62.277 62.100 -0.019 0.000 0.915 158 T CB 0.450 69.302 68.868 -0.026 0.000 1.186 158 T HN 0.657 nan 8.240 nan 0.000 0.505 159 D N -0.268 120.110 120.400 -0.037 0.000 2.752 159 D HA 0.418 5.058 4.640 0.000 0.000 0.313 159 D C 1.323 177.358 176.300 -0.441 0.000 1.225 159 D CA -0.234 53.708 54.000 -0.097 0.000 0.976 159 D CB 0.728 41.477 40.800 -0.085 0.000 1.443 159 D HN 0.030 nan 8.370 nan 0.000 0.515 160 G N -0.745 107.602 108.800 -0.754 0.000 2.443 160 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 160 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 160 G C 0.946 175.538 174.900 -0.513 0.000 1.131 160 G CA 0.731 45.103 45.100 -1.212 0.000 0.775 160 G HN 0.543 nan 8.290 nan 0.000 0.547 161 D N 0.652 120.875 120.400 -0.295 0.000 2.137 161 D HA -0.097 4.543 4.640 0.000 0.000 0.202 161 D C 2.896 179.119 176.300 -0.128 0.000 0.970 161 D CA 1.347 55.247 54.000 -0.167 0.000 0.837 161 D CB 0.082 40.814 40.800 -0.113 0.000 0.981 161 D HN 0.404 nan 8.370 nan 0.000 0.475 162 S N -0.301 115.325 115.700 -0.123 0.000 2.387 162 S HA -0.033 4.437 4.470 0.000 0.000 0.226 162 S C 2.286 176.857 174.600 -0.048 0.000 1.026 162 S CA 1.266 59.423 58.200 -0.073 0.000 0.972 162 S CB -0.803 62.362 63.200 -0.059 0.000 0.814 162 S HN 0.205 nan 8.310 nan 0.000 0.477 163 G N 2.217 110.972 108.800 -0.076 0.000 2.469 163 G HA2 -0.142 3.818 3.960 0.000 0.000 0.219 163 G HA3 -0.142 3.818 3.960 0.000 0.000 0.219 163 G C 1.403 176.321 174.900 0.031 0.000 1.150 163 G CA 0.942 46.057 45.100 0.024 0.000 0.763 163 G HN 0.445 nan 8.290 nan 0.000 0.561 164 L N 0.028 121.229 121.223 -0.038 0.000 2.046 164 L HA -0.032 4.308 4.340 0.000 0.000 0.208 164 L C 2.942 179.815 176.870 0.006 0.000 1.077 164 L CA 1.669 56.505 54.840 -0.007 0.000 0.747 164 L CB -0.360 41.675 42.059 -0.040 0.000 0.896 164 L HN 0.290 nan 8.230 nan 0.000 0.432 165 R N -0.693 119.801 120.500 -0.011 0.000 2.062 165 R HA -0.144 4.196 4.340 0.000 0.000 0.231 165 R C 2.187 178.496 176.300 0.014 0.000 1.136 165 R CA 1.707 57.803 56.100 -0.006 0.000 0.948 165 R CB -0.252 30.034 30.300 -0.023 0.000 0.845 165 R HN 0.204 nan 8.270 nan 0.000 0.430 166 V N 1.490 121.420 119.914 0.026 0.000 2.282 166 V HA -0.322 3.798 4.120 0.000 0.000 0.249 166 V C 2.554 178.681 176.094 0.054 0.000 1.057 166 V CA 2.091 64.418 62.300 0.044 0.000 1.032 166 V CB -0.907 30.961 31.823 0.076 0.000 0.645 166 V HN 0.582 nan 8.190 nan 0.000 0.447 167 A N -0.456 122.406 122.820 0.071 0.000 1.892 167 A HA -0.211 4.109 4.320 0.000 0.000 0.218 167 A C 2.387 180.015 177.584 0.074 0.000 1.188 167 A CA 2.401 54.483 52.037 0.077 0.000 0.631 167 A CB -0.820 18.235 19.000 0.091 0.000 0.822 167 A HN 0.355 nan 8.150 nan 0.000 0.447 168 V N -0.245 119.709 119.914 0.068 0.000 2.515 168 V HA -0.233 3.887 4.120 0.000 0.000 0.250 168 V C 2.482 178.638 176.094 0.104 0.000 1.058 168 V CA 2.283 64.633 62.300 0.084 0.000 1.064 168 V CB -0.608 31.257 31.823 0.069 0.000 0.675 168 V HN 0.775 nan 8.190 nan 0.000 0.461 169 E N 0.175 120.417 120.200 0.071 0.000 2.072 169 E HA -0.180 4.170 4.350 0.000 0.000 0.191 169 E C 2.269 178.946 176.600 0.127 0.000 0.985 169 E CA 1.194 57.642 56.400 0.080 0.000 0.801 169 E CB -0.244 29.472 29.700 0.025 0.000 0.750 169 E HN 0.560 nan 8.360 nan 0.000 0.452 170 A N 1.050 123.922 122.820 0.085 0.000 1.883 170 A HA -0.186 4.134 4.320 0.000 0.000 0.217 170 A C 2.187 179.833 177.584 0.102 0.000 1.186 170 A CA 1.238 53.321 52.037 0.077 0.000 0.624 170 A CB -0.742 18.280 19.000 0.037 0.000 0.822 170 A HN 0.339 nan 8.150 nan 0.000 0.444 171 L N -2.200 119.088 121.223 0.107 0.000 2.201 171 L HA -0.170 4.170 4.340 0.000 0.000 0.212 171 L C 2.530 179.463 176.870 0.105 0.000 1.105 171 L CA 1.512 56.412 54.840 0.099 0.000 0.775 171 L CB -0.473 41.644 42.059 0.096 0.000 0.913 171 L HN 0.657 nan 8.230 nan 0.000 0.440 172 Y N 0.870 121.184 120.300 0.023 0.000 2.184 172 Y HA -0.239 4.311 4.550 0.000 0.000 0.290 172 Y C 2.324 178.219 175.900 -0.009 0.000 1.129 172 Y CA 1.558 59.663 58.100 0.008 0.000 1.144 172 Y CB -0.006 38.462 38.460 0.013 0.000 0.995 172 Y HN 0.167 nan 8.280 nan 0.000 0.513 173 D N 0.208 120.702 120.400 0.157 0.000 2.178 173 D HA -0.175 4.465 4.640 0.000 0.000 0.201 173 D C 2.205 178.476 176.300 -0.049 0.000 0.980 173 D CA 1.331 55.363 54.000 0.054 0.000 0.842 173 D CB -0.376 40.490 40.800 0.110 0.000 0.948 173 D HN 0.510 nan 8.370 nan 0.000 0.472 174 A N 1.010 123.838 122.820 0.014 0.000 1.898 174 A HA -0.012 4.308 4.320 0.000 0.000 0.216 174 A C 2.278 179.797 177.584 -0.109 0.000 1.181 174 A CA 1.913 53.974 52.037 0.039 0.000 0.620 174 A CB -0.542 18.524 19.000 0.110 0.000 0.819 174 A HN 0.226 nan 8.150 nan 0.000 0.442 175 A N -0.793 121.939 122.820 -0.146 0.000 2.119 175 A HA -0.069 4.251 4.320 0.000 0.000 0.217 175 A C 1.743 179.157 177.584 -0.283 0.000 1.153 175 A CA 1.767 53.688 52.037 -0.194 0.000 0.692 175 A CB -0.398 18.481 19.000 -0.203 0.000 0.799 175 A HN 0.457 nan 8.150 nan 0.000 0.458 176 D N -0.423 119.767 120.400 -0.350 0.000 2.249 176 D HA -0.047 4.593 4.640 0.000 0.000 0.205 176 D C 0.728 176.821 176.300 -0.346 0.000 0.962 176 D CA 0.970 54.754 54.000 -0.360 0.000 0.860 176 D CB 0.060 40.659 40.800 -0.335 0.000 0.955 176 D HN 0.377 nan 8.370 nan 0.000 0.505 177 D N -0.589 119.509 120.400 -0.504 0.000 2.441 177 D HA 0.075 4.715 4.640 0.000 0.000 0.210 177 D C -0.457 175.451 176.300 -0.652 0.000 1.102 177 D CA -0.003 53.556 54.000 -0.735 0.000 0.840 177 D CB 1.046 41.013 40.800 -1.387 0.000 0.990 177 D HN 0.190 nan 8.370 nan 0.000 0.505 178 D N -0.363 119.801 120.400 -0.393 0.000 2.787 178 D HA 0.131 4.771 4.640 0.000 0.000 0.246 178 D C 0.910 177.157 176.300 -0.089 0.000 1.150 178 D CA -0.481 53.442 54.000 -0.128 0.000 0.864 178 D CB 1.607 42.447 40.800 0.066 0.000 1.481 178 D HN -0.204 nan 8.370 nan 0.000 0.509 179 S N 2.057 117.726 115.700 -0.051 0.000 2.528 179 S HA 0.136 4.606 4.470 0.000 0.000 0.219 179 S C 1.651 176.231 174.600 -0.032 0.000 0.985 179 S CA 0.330 58.498 58.200 -0.053 0.000 0.914 179 S CB 0.346 63.520 63.200 -0.043 0.000 0.776 179 S HN 0.435 nan 8.310 nan 0.000 0.526 180 A N 1.069 123.883 122.820 -0.011 0.000 2.178 180 A HA 0.325 4.645 4.320 0.000 0.000 0.211 180 A C 0.974 178.556 177.584 -0.004 0.000 1.157 180 A CA 0.326 52.361 52.037 -0.002 0.000 0.780 180 A CB -0.285 18.724 19.000 0.014 0.000 0.828 180 A HN 0.428 nan 8.150 nan 0.000 0.476 181 T N 0.677 115.225 114.554 -0.011 0.000 2.767 181 T HA 0.517 4.868 4.350 0.000 0.000 0.284 181 T C 0.342 175.016 174.700 -0.043 0.000 0.973 181 T CA 0.032 62.123 62.100 -0.013 0.000 0.996 181 T CB 1.453 70.322 68.868 0.001 0.000 0.927 181 T HN 0.323 nan 8.240 nan 0.000 0.456 182 G N 1.688 110.466 108.800 -0.037 0.000 2.395 182 G HA2 0.564 4.524 3.960 0.000 0.000 0.283 182 G HA3 0.564 4.524 3.960 0.000 0.000 0.283 182 G C 0.410 175.270 174.900 -0.066 0.000 1.178 182 G CA -0.595 44.471 45.100 -0.056 0.000 0.837 182 G HN 0.851 nan 8.290 nan 0.000 0.518 183 G N 0.833 109.574 108.800 -0.099 0.000 2.537 183 G HA2 0.592 4.552 3.960 0.000 0.000 0.297 183 G HA3 0.592 4.552 3.960 0.000 0.000 0.297 183 G C -2.552 172.299 174.900 -0.082 0.000 1.310 183 G CA -1.131 43.910 45.100 -0.098 0.000 1.027 183 G HN 0.518 nan 8.290 nan 0.000 0.505 184 P HA 0.170 nan 4.420 nan 0.000 0.271 184 P C -0.960 176.157 177.300 -0.306 0.000 1.233 184 P CA -0.134 62.837 63.100 -0.215 0.000 0.764 184 P CB 0.947 32.631 31.700 -0.027 0.000 0.825 185 D N 3.486 123.626 120.400 -0.435 0.000 2.393 185 D HA 0.084 4.724 4.640 0.000 0.000 0.232 185 D C 1.031 177.101 176.300 -0.383 0.000 1.192 185 D CA -0.075 53.741 54.000 -0.307 0.000 0.882 185 D CB 0.465 41.133 40.800 -0.219 0.000 1.038 185 D HN 0.218 nan 8.370 nan 0.000 0.499 186 L N 2.995 124.083 121.223 -0.225 0.000 2.179 186 L HA -0.087 4.253 4.340 0.000 0.000 0.208 186 L C 2.279 179.122 176.870 -0.045 0.000 1.096 186 L CA 0.306 55.082 54.840 -0.107 0.000 0.779 186 L CB -0.188 41.869 42.059 -0.004 0.000 0.922 186 L HN 0.305 nan 8.230 nan 0.000 0.443 187 V N 0.077 119.960 119.914 -0.052 0.000 2.332 187 V HA -0.270 3.850 4.120 0.000 0.000 0.248 187 V C 2.447 178.527 176.094 -0.023 0.000 1.055 187 V CA 1.835 64.119 62.300 -0.027 0.000 1.038 187 V CB -0.581 31.224 31.823 -0.030 0.000 0.651 187 V HN 0.421 nan 8.190 nan 0.000 0.450 188 R N -0.585 119.885 120.500 -0.050 0.000 2.290 188 R HA 0.241 4.581 4.340 0.000 0.000 0.197 188 R C 1.416 177.708 176.300 -0.014 0.000 0.913 188 R CA 0.607 56.687 56.100 -0.033 0.000 1.040 188 R CB 0.366 30.638 30.300 -0.047 0.000 0.992 188 R HN 0.604 nan 8.270 nan 0.000 0.500 189 G N 2.055 110.834 108.800 -0.035 0.000 2.298 189 G HA2 -0.249 3.711 3.960 0.000 0.000 0.287 189 G HA3 -0.249 3.711 3.960 0.000 0.000 0.287 189 G C -0.135 174.824 174.900 0.099 0.000 1.075 189 G CA 0.058 45.219 45.100 0.103 0.000 0.960 189 G HN 0.238 nan 8.290 nan 0.000 0.502 190 I N -0.512 119.919 120.570 -0.231 0.000 2.436 190 I HA 0.694 4.864 4.170 0.000 0.000 0.289 190 I C -0.153 175.756 176.117 -0.348 0.000 1.010 190 I CA -0.981 60.256 61.300 -0.104 0.000 1.098 190 I CB 1.254 39.206 38.000 -0.081 0.000 1.266 190 I HN -0.024 nan 8.210 nan 0.000 0.434 191 F N 5.248 125.206 119.950 0.012 0.000 2.631 191 F HA 0.627 5.154 4.527 0.000 0.000 0.328 191 F C -2.326 173.482 175.800 0.012 0.000 1.067 191 F CA -2.669 55.342 58.000 0.017 0.000 0.969 191 F CB 0.689 39.699 39.000 0.017 0.000 1.332 191 F HN 0.181 nan 8.300 nan 0.000 0.490 192 P HA 0.134 nan 4.420 nan 0.000 0.268 192 P C -0.483 176.875 177.300 0.096 0.000 1.208 192 P CA -0.230 62.940 63.100 0.117 0.000 0.777 192 P CB 0.307 32.075 31.700 0.113 0.000 0.875 193 T N -0.989 113.592 114.554 0.045 0.000 2.922 193 T HA 0.753 5.103 4.350 0.000 0.000 0.285 193 T C -0.325 174.385 174.700 0.017 0.000 1.005 193 T CA -0.675 61.434 62.100 0.014 0.000 1.061 193 T CB 1.138 69.981 68.868 -0.041 0.000 1.007 193 T HN 0.479 nan 8.240 nan 0.000 0.502 194 A N 1.399 124.227 122.820 0.014 0.000 2.556 194 A HA 0.797 5.117 4.320 0.000 0.000 0.294 194 A C -1.143 176.457 177.584 0.027 0.000 1.091 194 A CA -0.833 51.221 52.037 0.029 0.000 0.704 194 A CB 1.913 20.936 19.000 0.038 0.000 1.300 194 A HN 0.891 nan 8.150 nan 0.000 0.406 195 V N 1.466 121.410 119.914 0.050 0.000 2.841 195 V HA 0.521 4.641 4.120 0.000 0.000 0.310 195 V C -0.883 175.265 176.094 0.089 0.000 1.090 195 V CA -0.316 62.019 62.300 0.059 0.000 0.930 195 V CB 1.889 33.753 31.823 0.067 0.000 1.014 195 V HN 0.750 nan 8.190 nan 0.000 0.425 196 I N 5.194 125.815 120.570 0.085 0.000 2.436 196 I HA 0.537 4.707 4.170 0.000 0.000 0.289 196 I C -0.934 175.248 176.117 0.108 0.000 1.010 196 I CA -0.486 60.893 61.300 0.131 0.000 1.098 196 I CB 1.984 40.057 38.000 0.122 0.000 1.266 196 I HN 0.421 nan 8.210 nan 0.000 0.434 197 I N 6.113 126.765 120.570 0.137 0.000 2.433 197 I HA 0.413 4.583 4.170 0.000 0.000 0.292 197 I C -0.698 175.440 176.117 0.035 0.000 1.001 197 I CA -0.414 60.938 61.300 0.087 0.000 1.119 197 I CB 1.794 39.888 38.000 0.156 0.000 1.289 197 I HN 0.591 nan 8.210 nan 0.000 0.438 198 D N 4.847 125.158 120.400 -0.149 0.000 2.812 198 D HA 0.321 4.961 4.640 0.000 0.000 0.318 198 D C 0.523 176.343 176.300 -0.799 0.000 1.234 198 D CA -0.511 53.220 54.000 -0.447 0.000 0.989 198 D CB 1.441 42.164 40.800 -0.128 0.000 1.442 198 D HN 0.399 nan 8.370 nan 0.000 0.537 199 A N 0.127 122.458 122.820 -0.816 0.000 1.940 199 A HA -0.193 4.127 4.320 0.000 0.000 0.219 199 A C 1.545 179.131 177.584 0.003 0.000 1.176 199 A CA 2.125 53.923 52.037 -0.400 0.000 0.631 199 A CB -0.777 18.159 19.000 -0.106 0.000 0.814 199 A HN 0.558 nan 8.150 nan 0.000 0.446 200 D N -0.890 119.471 120.400 -0.066 0.000 2.144 200 D HA 0.256 4.896 4.640 0.000 0.000 0.199 200 D C 1.195 177.418 176.300 -0.128 0.000 0.984 200 D CA 1.680 55.658 54.000 -0.038 0.000 0.834 200 D CB -0.102 40.673 40.800 -0.042 0.000 0.955 200 D HN 0.647 nan 8.370 nan 0.000 0.465 201 G N -1.152 107.504 108.800 -0.240 0.000 2.369 201 G HA2 0.386 4.346 3.960 0.000 0.000 0.293 201 G HA3 0.386 4.346 3.960 0.000 0.000 0.293 201 G C -1.603 173.134 174.900 -0.270 0.000 1.301 201 G CA -0.274 44.537 45.100 -0.482 0.000 0.913 201 G HN 0.272 nan 8.290 nan 0.000 0.540 202 A N -0.609 122.065 122.820 -0.242 0.000 2.289 202 A HA 0.770 5.090 4.320 0.000 0.000 0.298 202 A C -0.036 177.515 177.584 -0.055 0.000 1.208 202 A CA -0.303 51.685 52.037 -0.082 0.000 0.845 202 A CB 0.862 19.842 19.000 -0.033 0.000 1.125 202 A HN 1.747 nan 8.150 nan 0.000 0.517 203 V N 2.521 122.425 119.914 -0.017 0.000 2.735 203 V HA 0.312 4.432 4.120 0.000 0.000 0.310 203 V C -0.752 175.348 176.094 0.009 0.000 1.061 203 V CA -1.019 61.275 62.300 -0.010 0.000 0.913 203 V CB 2.106 33.921 31.823 -0.012 0.000 1.005 203 V HN 0.852 nan 8.190 nan 0.000 0.428 204 D N 2.202 122.606 120.400 0.007 0.000 2.312 204 D HA 0.317 4.957 4.640 0.000 0.000 0.252 204 D C -0.047 176.255 176.300 0.003 0.000 1.150 204 D CA 0.090 54.095 54.000 0.008 0.000 0.870 204 D CB 1.889 42.693 40.800 0.007 0.000 1.153 204 D HN 0.261 nan 8.370 nan 0.000 0.457 205 V N 5.008 124.925 119.914 0.004 0.000 2.740 205 V HA 0.101 4.221 4.120 0.000 0.000 0.303 205 V C -1.752 174.333 176.094 -0.015 0.000 1.054 205 V CA -1.057 61.240 62.300 -0.005 0.000 1.106 205 V CB 0.553 32.375 31.823 -0.002 0.000 0.957 205 V HN 0.450 nan 8.190 nan 0.000 0.486 206 P HA 0.140 nan 4.420 nan 0.000 0.271 206 P C 0.771 178.038 177.300 -0.056 0.000 1.216 206 P CA -0.167 62.912 63.100 -0.035 0.000 0.776 206 P CB 0.689 32.365 31.700 -0.040 0.000 0.881 207 E N 1.066 121.233 120.200 -0.056 0.000 2.110 207 E HA -0.165 4.185 4.350 0.000 0.000 0.193 207 E C 1.330 177.816 176.600 -0.190 0.000 0.988 207 E CA 1.416 57.761 56.400 -0.091 0.000 0.804 207 E CB -0.008 29.667 29.700 -0.042 0.000 0.745 207 E HN 0.395 nan 8.360 nan 0.000 0.458 208 S N 0.592 116.205 115.700 -0.145 0.000 2.368 208 S HA -0.221 4.249 4.470 0.000 0.000 0.225 208 S C 1.893 176.385 174.600 -0.179 0.000 1.030 208 S CA 1.357 59.458 58.200 -0.166 0.000 0.999 208 S CB -0.347 62.794 63.200 -0.099 0.000 0.844 208 S HN 0.288 nan 8.310 nan 0.000 0.459 209 R N 1.161 121.582 120.500 -0.132 0.000 2.081 209 R HA 0.014 4.354 4.340 0.000 0.000 0.235 209 R C 2.172 178.388 176.300 -0.139 0.000 1.131 209 R CA 1.279 57.310 56.100 -0.115 0.000 0.960 209 R CB -0.392 29.861 30.300 -0.079 0.000 0.856 209 R HN 0.395 nan 8.270 nan 0.000 0.436 210 I N 0.843 121.318 120.570 -0.159 0.000 2.226 210 I HA -0.225 3.945 4.170 0.000 0.000 0.245 210 I C 2.576 178.528 176.117 -0.275 0.000 1.100 210 I CA 1.238 62.449 61.300 -0.149 0.000 1.374 210 I CB -0.397 37.551 38.000 -0.087 0.000 1.057 210 I HN 0.305 nan 8.210 nan 0.000 0.413 211 A N 0.603 123.066 122.820 -0.595 0.000 1.902 211 A HA -0.267 4.053 4.320 0.000 0.000 0.217 211 A C 2.351 179.742 177.584 -0.322 0.000 1.181 211 A CA 1.937 53.425 52.037 -0.916 0.000 0.623 211 A CB -0.683 17.627 19.000 -1.150 0.000 0.818 211 A HN 0.566 nan 8.150 nan 0.000 0.443 212 E N -0.064 119.999 120.200 -0.228 0.000 2.110 212 E HA -0.171 4.179 4.350 0.000 0.000 0.193 212 E C 1.870 178.419 176.600 -0.084 0.000 0.988 212 E CA 1.166 57.493 56.400 -0.121 0.000 0.804 212 E CB -0.231 29.406 29.700 -0.104 0.000 0.745 212 E HN 0.621 nan 8.360 nan 0.000 0.458 213 L N 0.255 121.425 121.223 -0.089 0.000 2.131 213 L HA -0.020 4.320 4.340 0.000 0.000 0.206 213 L C 2.688 179.540 176.870 -0.030 0.000 1.087 213 L CA 0.820 55.627 54.840 -0.054 0.000 0.767 213 L CB -0.335 41.697 42.059 -0.046 0.000 0.917 213 L HN 0.229 nan 8.230 nan 0.000 0.441 214 A N -0.042 122.785 122.820 0.012 0.000 1.897 214 A HA -0.168 4.152 4.320 0.000 0.000 0.215 214 A C 2.347 179.953 177.584 0.036 0.000 1.181 214 A CA 1.122 53.208 52.037 0.081 0.000 0.620 214 A CB -0.392 18.795 19.000 0.312 0.000 0.821 214 A HN 0.253 nan 8.150 nan 0.000 0.443 215 R N -0.515 120.017 120.500 0.053 0.000 2.120 215 R HA -0.072 4.268 4.340 0.000 0.000 0.234 215 R C 2.458 178.747 176.300 -0.018 0.000 1.123 215 R CA 1.017 57.140 56.100 0.038 0.000 0.975 215 R CB -0.416 29.911 30.300 0.044 0.000 0.866 215 R HN 0.535 nan 8.270 nan 0.000 0.446 216 A N 1.552 124.350 122.820 -0.037 0.000 1.834 216 A HA -0.202 4.118 4.320 0.000 0.000 0.216 216 A C 2.108 179.639 177.584 -0.087 0.000 1.203 216 A CA 1.485 53.490 52.037 -0.054 0.000 0.621 216 A CB -0.727 18.241 19.000 -0.054 0.000 0.841 216 A HN 0.204 nan 8.150 nan 0.000 0.446 217 I N -0.478 120.018 120.570 -0.125 0.000 2.236 217 I HA -0.325 3.845 4.170 0.000 0.000 0.249 217 I C 2.339 178.281 176.117 -0.292 0.000 1.102 217 I CA 1.481 62.648 61.300 -0.221 0.000 1.365 217 I CB -0.387 37.417 38.000 -0.326 0.000 1.051 217 I HN 0.375 nan 8.210 nan 0.000 0.420 218 I N 0.535 120.960 120.570 -0.241 0.000 2.072 218 I HA -0.296 3.874 4.170 0.000 0.000 0.235 218 I C 2.502 178.563 176.117 -0.094 0.000 1.058 218 I CA 1.645 62.837 61.300 -0.180 0.000 1.320 218 I CB -0.394 37.579 38.000 -0.044 0.000 1.047 218 I HN 0.153 nan 8.210 nan 0.000 0.397 219 E N 0.245 120.412 120.200 -0.055 0.000 2.147 219 E HA -0.317 4.033 4.350 0.000 0.000 0.199 219 E C 2.195 178.770 176.600 -0.041 0.000 1.005 219 E CA 1.807 58.186 56.400 -0.035 0.000 0.810 219 E CB -0.265 29.421 29.700 -0.024 0.000 0.736 219 E HN 0.469 nan 8.360 nan 0.000 0.460 220 S N 0.679 116.343 115.700 -0.059 0.000 2.374 220 S HA -0.214 4.256 4.470 0.000 0.000 0.227 220 S C 1.814 176.388 174.600 -0.045 0.000 1.037 220 S CA 1.334 59.502 58.200 -0.053 0.000 1.024 220 S CB -0.087 63.072 63.200 -0.067 0.000 0.861 220 S HN 0.186 nan 8.310 nan 0.000 0.456 221 R N 0.806 121.271 120.500 -0.058 0.000 2.317 221 R HA 0.298 4.638 4.340 0.000 0.000 0.208 221 R C 0.693 176.991 176.300 -0.005 0.000 0.914 221 R CA 0.070 56.153 56.100 -0.027 0.000 1.060 221 R CB 0.139 30.423 30.300 -0.027 0.000 1.015 221 R HN 0.312 nan 8.270 nan 0.000 0.498 222 S N 0.000 115.694 115.700 -0.009 0.000 2.498 222 S HA 0.000 4.470 4.470 0.000 0.000 0.327 222 S CA 0.000 58.201 58.200 0.002 0.000 1.107 222 S CB 0.000 63.201 63.200 0.001 0.000 0.593 222 S HN 0.000 nan 8.310 nan 0.000 0.517