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 1pag_1_B DATA FIRST_RESID 1 DATA SEQUENCE VNTIIYNVGS TTISKYATFL NDLRNEAKDP SLKcYGIPML PNTNTNPKYV DATA SEQUENCE LVELQGSNKK TITLMLRRNN LYVMGYSDPF ETNKcRYHIF NDISGTERQD DATA SEQUENCE VETTLcPNAN SRVSKNINFD SRYPTLESKA GVKSRSQVQL GIQILDSNIG DATA SEQUENCE KISGVMSFTE KTEAEFLLVA IQMVSEAARF KYIENQVKTN FNRAFNPNPK DATA SEQUENCE VLNLQETWGK ISTAIHDAKN GVLPKPLELV DASGAKWIVL RVDEIKPDVA DATA SEQUENCE LLNYVGGScQ TT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.140 176.094 0.076 0.000 1.182 1 V CA 0.000 62.356 62.300 0.094 0.000 1.235 1 V CB 0.000 31.900 31.823 0.128 0.000 1.184 2 N N 1.764 120.508 118.700 0.074 0.000 2.492 2 N HA 0.673 5.414 4.740 0.002 0.000 0.289 2 N C -0.133 175.428 175.510 0.084 0.000 1.133 2 N CA -0.244 52.847 53.050 0.068 0.000 0.961 2 N CB 2.031 40.553 38.487 0.059 0.000 1.186 2 N HN 0.761 nan 8.380 nan 0.000 0.493 3 T N 0.972 115.576 114.554 0.083 0.000 2.797 3 T HA 0.527 4.878 4.350 0.002 0.000 0.279 3 T C -0.641 174.126 174.700 0.111 0.000 0.991 3 T CA -0.759 61.401 62.100 0.099 0.000 0.979 3 T CB 0.228 69.147 68.868 0.086 0.000 0.943 3 T HN 0.175 nan 8.240 nan 0.000 0.444 4 I N 5.571 126.231 120.570 0.149 0.000 2.321 4 I HA 0.389 4.560 4.170 0.002 0.000 0.291 4 I C -0.124 176.113 176.117 0.199 0.000 0.998 4 I CA -0.932 60.484 61.300 0.194 0.000 1.227 4 I CB 1.081 39.238 38.000 0.262 0.000 1.368 4 I HN 0.649 nan 8.210 nan 0.000 0.466 5 I N 7.709 128.376 120.570 0.162 0.000 2.365 5 I HA 0.236 4.407 4.170 0.002 0.000 0.291 5 I C -0.549 175.632 176.117 0.108 0.000 1.004 5 I CA -0.316 61.049 61.300 0.109 0.000 1.311 5 I CB 0.790 38.833 38.000 0.071 0.000 1.401 5 I HN 0.347 nan 8.210 nan 0.000 0.491 6 Y N 6.347 126.546 120.300 -0.169 0.000 2.396 6 Y HA 0.453 5.004 4.550 0.002 0.000 0.332 6 Y C -0.851 174.938 175.900 -0.185 0.000 1.034 6 Y CA -1.252 56.661 58.100 -0.311 0.000 1.057 6 Y CB 1.289 39.150 38.460 -1.000 0.000 1.220 6 Y HN 0.603 nan 8.280 nan 0.000 0.440 7 N N 4.988 123.262 118.700 -0.711 0.000 2.462 7 N HA 0.224 4.965 4.740 0.002 0.000 0.242 7 N C 0.161 175.225 175.510 -0.744 0.000 1.010 7 N CA -0.052 52.679 53.050 -0.532 0.000 0.939 7 N CB 1.418 39.731 38.487 -0.290 0.000 1.127 7 N HN 0.539 nan 8.380 nan 0.000 0.509 8 V N 3.057 122.683 119.914 -0.480 0.000 2.453 8 V HA -0.005 4.116 4.120 0.002 0.000 0.247 8 V C 2.186 178.187 176.094 -0.156 0.000 1.048 8 V CA 1.955 64.103 62.300 -0.253 0.000 1.049 8 V CB -0.837 30.947 31.823 -0.065 0.000 0.672 8 V HN 0.745 nan 8.190 nan 0.000 0.457 9 G N -1.166 107.553 108.800 -0.136 0.000 2.509 9 G HA2 -0.064 3.897 3.960 0.002 0.000 0.218 9 G HA3 -0.064 3.897 3.960 0.002 0.000 0.218 9 G C 0.698 175.555 174.900 -0.071 0.000 1.124 9 G CA 1.003 46.051 45.100 -0.087 0.000 0.776 9 G HN 0.459 nan 8.290 nan 0.000 0.547 10 S N -0.337 115.311 115.700 -0.086 0.000 2.737 10 S HA 0.589 5.060 4.470 0.002 0.000 0.269 10 S C -0.611 173.974 174.600 -0.026 0.000 1.150 10 S CA -0.483 57.693 58.200 -0.039 0.000 1.077 10 S CB 0.943 64.120 63.200 -0.039 0.000 1.075 10 S HN 0.351 nan 8.310 nan 0.000 0.476 11 T N 1.080 115.674 114.554 0.067 0.000 2.762 11 T HA 0.831 5.182 4.350 0.002 0.000 0.301 11 T C -0.564 174.280 174.700 0.240 0.000 1.299 11 T CA -0.891 61.306 62.100 0.162 0.000 1.005 11 T CB 1.546 70.608 68.868 0.322 0.000 1.377 11 T HN 0.616 nan 8.240 nan 0.000 0.504 12 T N -1.893 112.754 114.554 0.155 0.000 2.812 12 T HA 0.556 4.907 4.350 0.002 0.000 0.294 12 T C 1.349 175.813 174.700 -0.395 0.000 1.159 12 T CA -0.721 61.340 62.100 -0.065 0.000 1.008 12 T CB 0.900 69.747 68.868 -0.037 0.000 1.289 12 T HN 0.893 nan 8.240 nan 0.000 0.514 13 I N -0.994 119.163 120.570 -0.688 0.000 2.546 13 I HA 0.008 4.179 4.170 0.002 0.000 0.255 13 I C 2.034 178.051 176.117 -0.166 0.000 1.163 13 I CA 0.942 61.852 61.300 -0.651 0.000 1.457 13 I CB -0.573 37.126 38.000 -0.501 0.000 1.092 13 I HN 0.477 nan 8.210 nan 0.000 0.434 14 S N 1.402 117.047 115.700 -0.091 0.000 2.383 14 S HA -0.064 4.407 4.470 0.002 0.000 0.227 14 S C 1.927 176.572 174.600 0.074 0.000 1.026 14 S CA 0.990 59.190 58.200 -0.000 0.000 0.981 14 S CB -0.171 63.028 63.200 -0.001 0.000 0.818 14 S HN 0.423 nan 8.310 nan 0.000 0.472 15 K N 0.752 121.223 120.400 0.118 0.000 2.026 15 K HA -0.042 4.280 4.320 0.002 0.000 0.208 15 K C 1.821 178.663 176.600 0.404 0.000 1.048 15 K CA 1.219 57.653 56.287 0.244 0.000 0.929 15 K CB -0.814 31.843 32.500 0.262 0.000 0.713 15 K HN 0.479 nan 8.250 nan 0.000 0.439 16 Y N 1.624 122.101 120.300 0.295 0.000 2.181 16 Y HA -0.201 4.350 4.550 0.002 0.000 0.288 16 Y C 2.225 178.206 175.900 0.134 0.000 1.146 16 Y CA 1.529 59.788 58.100 0.265 0.000 1.164 16 Y CB -0.470 38.180 38.460 0.315 0.000 0.982 16 Y HN 0.081 nan 8.280 nan 0.000 0.515 17 A N -0.792 122.077 122.820 0.081 0.000 1.883 17 A HA -0.211 4.111 4.320 0.002 0.000 0.217 17 A C 2.258 179.806 177.584 -0.060 0.000 1.186 17 A CA 2.412 54.420 52.037 -0.047 0.000 0.624 17 A CB -1.388 17.614 19.000 0.004 0.000 0.822 17 A HN 0.493 nan 8.150 nan 0.000 0.444 18 T N -0.526 114.043 114.554 0.025 0.000 2.720 18 T HA -0.151 4.200 4.350 0.002 0.000 0.268 18 T C 1.596 176.320 174.700 0.040 0.000 1.037 18 T CA 1.644 63.768 62.100 0.039 0.000 1.144 18 T CB -0.418 68.507 68.868 0.094 0.000 0.864 18 T HN 0.553 nan 8.240 nan 0.000 0.444 19 F N 1.974 121.884 119.950 -0.067 0.000 2.102 19 F HA 0.005 4.533 4.527 0.002 0.000 0.298 19 F C 1.809 177.488 175.800 -0.201 0.000 1.105 19 F CA 1.140 59.073 58.000 -0.112 0.000 1.239 19 F CB -0.708 38.168 39.000 -0.208 0.000 0.991 19 F HN 0.059 nan 8.300 nan 0.000 0.474 20 L N 0.271 121.014 121.223 -0.801 0.000 2.217 20 L HA -0.151 4.190 4.340 0.002 0.000 0.211 20 L C 2.130 178.739 176.870 -0.434 0.000 1.107 20 L CA 1.372 55.719 54.840 -0.822 0.000 0.783 20 L CB -0.882 40.776 42.059 -0.668 0.000 0.919 20 L HN 0.258 nan 8.230 nan 0.000 0.442 21 N N 0.002 118.537 118.700 -0.275 0.000 2.270 21 N HA -0.174 4.567 4.740 0.002 0.000 0.181 21 N C 1.448 176.882 175.510 -0.127 0.000 1.016 21 N CA 1.085 54.042 53.050 -0.155 0.000 0.870 21 N CB 0.103 38.537 38.487 -0.089 0.000 0.979 21 N HN 0.144 nan 8.380 nan 0.000 0.431 22 D N -0.169 120.152 120.400 -0.132 0.000 2.117 22 D HA -0.108 4.533 4.640 0.002 0.000 0.198 22 D C 1.835 178.071 176.300 -0.107 0.000 0.982 22 D CA 0.511 54.467 54.000 -0.073 0.000 0.828 22 D CB -0.350 40.454 40.800 0.007 0.000 0.967 22 D HN 0.223 nan 8.370 nan 0.000 0.464 23 L N 1.109 122.191 121.223 -0.235 0.000 2.046 23 L HA -0.088 4.254 4.340 0.002 0.000 0.208 23 L C 2.127 178.915 176.870 -0.137 0.000 1.077 23 L CA 1.608 56.327 54.840 -0.201 0.000 0.747 23 L CB -0.299 41.532 42.059 -0.380 0.000 0.896 23 L HN -0.139 nan 8.230 nan 0.000 0.432 24 R N -0.515 119.889 120.500 -0.159 0.000 2.073 24 R HA -0.133 4.208 4.340 0.002 0.000 0.234 24 R C 2.109 178.377 176.300 -0.053 0.000 1.134 24 R CA 1.574 57.614 56.100 -0.099 0.000 0.952 24 R CB -0.571 29.668 30.300 -0.102 0.000 0.850 24 R HN 0.466 nan 8.270 nan 0.000 0.433 25 N N 0.508 119.178 118.700 -0.049 0.000 2.223 25 N HA -0.176 4.565 4.740 0.002 0.000 0.185 25 N C 1.645 177.148 175.510 -0.012 0.000 1.016 25 N CA 1.104 54.140 53.050 -0.023 0.000 0.863 25 N CB -0.019 38.456 38.487 -0.019 0.000 0.983 25 N HN 0.199 nan 8.380 nan 0.000 0.429 26 E N 0.687 120.878 120.200 -0.015 0.000 2.216 26 E HA 0.094 4.445 4.350 0.002 0.000 0.192 26 E C 1.557 178.160 176.600 0.006 0.000 0.988 26 E CA 0.710 57.111 56.400 0.001 0.000 0.834 26 E CB -0.035 29.671 29.700 0.010 0.000 0.772 26 E HN 0.306 nan 8.360 nan 0.000 0.479 27 A N 0.852 123.671 122.820 -0.000 0.000 1.956 27 A HA 0.057 4.378 4.320 0.002 0.000 0.212 27 A C 0.882 178.477 177.584 0.017 0.000 1.188 27 A CA 0.464 52.508 52.037 0.012 0.000 0.675 27 A CB -0.458 18.550 19.000 0.013 0.000 0.845 27 A HN 0.239 nan 8.150 nan 0.000 0.455 28 K N 1.142 121.551 120.400 0.015 0.000 2.440 28 K HA 0.068 4.389 4.320 0.002 0.000 0.270 28 K C -0.708 175.904 176.600 0.019 0.000 0.980 28 K CA 0.193 56.495 56.287 0.025 0.000 0.953 28 K CB 0.239 32.752 32.500 0.021 0.000 0.925 28 K HN 0.217 nan 8.250 nan 0.000 0.497 29 D N 2.114 122.531 120.400 0.027 0.000 2.382 29 D HA 0.088 4.729 4.640 0.002 0.000 0.245 29 D C -1.698 174.613 176.300 0.018 0.000 1.120 29 D CA -1.895 52.116 54.000 0.018 0.000 0.890 29 D CB 1.135 41.956 40.800 0.035 0.000 1.201 29 D HN 0.334 nan 8.370 nan 0.000 0.433 30 P HA -0.074 nan 4.420 nan 0.000 0.222 30 P C 0.344 177.652 177.300 0.012 0.000 1.147 30 P CA 0.961 64.066 63.100 0.009 0.000 0.790 30 P CB 0.236 31.939 31.700 0.005 0.000 0.780 31 S N -3.250 112.459 115.700 0.016 0.000 2.670 31 S HA 0.155 4.626 4.470 0.002 0.000 0.241 31 S C 0.507 175.119 174.600 0.020 0.000 1.077 31 S CA -0.215 57.993 58.200 0.014 0.000 0.899 31 S CB -0.745 62.462 63.200 0.011 0.000 0.835 31 S HN -0.119 nan 8.310 nan 0.000 0.481 32 L N 4.064 125.306 121.223 0.033 0.000 2.562 32 L HA 0.327 4.669 4.340 0.002 0.000 0.271 32 L C -0.049 176.844 176.870 0.038 0.000 1.167 32 L CA 0.912 55.778 54.840 0.043 0.000 0.917 32 L CB -0.244 41.861 42.059 0.076 0.000 1.187 32 L HN 0.446 nan 8.230 nan 0.000 0.482 33 K N 2.689 123.104 120.400 0.025 0.000 2.546 33 K HA 0.685 5.007 4.320 0.002 0.000 0.264 33 K C -1.677 174.929 176.600 0.009 0.000 0.937 33 K CA -0.770 55.533 56.287 0.026 0.000 0.833 33 K CB 1.193 33.706 32.500 0.020 0.000 1.378 33 K HN 0.257 nan 8.250 nan 0.000 0.432 34 c N 2.212 120.833 118.600 0.036 0.000 2.340 34 c HA 0.421 4.993 4.570 0.002 0.000 0.323 34 c C -0.636 173.525 174.090 0.118 0.000 1.260 34 c CA -0.440 55.894 56.329 0.007 0.000 1.464 34 c CB -1.209 41.355 42.510 0.089 0.000 2.156 34 c HN 0.950 nan 8.230 nan 0.000 0.476 35 Y N 1.848 122.148 120.300 -0.001 0.000 3.168 35 Y HA -0.208 4.343 4.550 0.002 0.000 0.207 35 Y C 1.539 177.446 175.900 0.012 0.000 1.280 35 Y CA 2.025 60.126 58.100 0.002 0.000 1.235 35 Y CB -1.474 36.987 38.460 0.001 0.000 1.370 35 Y HN 1.361 nan 8.280 nan 0.000 0.537 36 G N -0.907 107.960 108.800 0.111 0.000 2.212 36 G HA2 -0.346 3.615 3.960 0.002 0.000 0.266 36 G HA3 -0.346 3.615 3.960 0.002 0.000 0.266 36 G C 0.254 175.200 174.900 0.077 0.000 0.978 36 G CA 0.217 45.366 45.100 0.081 0.000 0.632 36 G HN 0.569 nan 8.290 nan 0.000 0.537 37 I N 2.066 122.692 120.570 0.094 0.000 2.331 37 I HA 0.330 4.502 4.170 0.002 0.000 0.292 37 I C -2.106 174.050 176.117 0.065 0.000 0.998 37 I CA -2.425 58.923 61.300 0.080 0.000 1.267 37 I CB 1.660 39.717 38.000 0.095 0.000 1.386 37 I HN -0.149 nan 8.210 nan 0.000 0.476 38 P HA 0.144 nan 4.420 nan 0.000 0.271 38 P C -0.725 176.610 177.300 0.058 0.000 1.218 38 P CA -0.276 62.852 63.100 0.047 0.000 0.780 38 P CB 0.667 32.388 31.700 0.034 0.000 0.901 39 M N 3.290 122.926 119.600 0.059 0.000 2.404 39 M HA 0.330 4.811 4.480 0.002 0.000 0.338 39 M C -0.864 175.492 176.300 0.093 0.000 1.150 39 M CA -0.884 54.457 55.300 0.069 0.000 1.016 39 M CB 0.777 33.410 32.600 0.056 0.000 1.672 39 M HN 0.154 nan 8.290 nan 0.000 0.448 40 L N 5.611 126.905 121.223 0.119 0.000 2.452 40 L HA 0.401 4.742 4.340 0.002 0.000 0.267 40 L C -1.941 175.003 176.870 0.123 0.000 1.188 40 L CA -1.700 53.214 54.840 0.122 0.000 0.821 40 L CB 0.470 42.628 42.059 0.165 0.000 1.102 40 L HN 0.549 nan 8.230 nan 0.000 0.470 41 P HA 0.011 nan 4.420 nan 0.000 0.274 41 P C -0.922 176.152 177.300 -0.376 0.000 1.256 41 P CA -0.556 62.485 63.100 -0.097 0.000 0.795 41 P CB 0.553 32.194 31.700 -0.098 0.000 1.038 42 N N 0.151 118.448 118.700 -0.672 0.000 2.479 42 N HA -0.030 4.711 4.740 0.002 0.000 0.257 42 N C 1.345 176.568 175.510 -0.479 0.000 1.232 42 N CA 0.617 53.069 53.050 -0.996 0.000 0.920 42 N CB 0.492 38.549 38.487 -0.716 0.000 1.105 42 N HN 0.397 nan 8.380 nan 0.000 0.444 43 T N 0.674 114.998 114.554 -0.383 0.000 2.869 43 T HA -0.164 4.188 4.350 0.002 0.000 0.270 43 T C 1.241 175.821 174.700 -0.200 0.000 1.082 43 T CA 1.615 63.573 62.100 -0.237 0.000 1.123 43 T CB -0.431 68.335 68.868 -0.170 0.000 0.856 43 T HN 0.644 nan 8.240 nan 0.000 0.499 44 N N 0.752 119.337 118.700 -0.192 0.000 2.331 44 N HA 0.006 4.747 4.740 0.002 0.000 0.180 44 N C 0.027 175.457 175.510 -0.133 0.000 1.019 44 N CA 0.649 53.615 53.050 -0.141 0.000 0.881 44 N CB -0.180 38.238 38.487 -0.114 0.000 0.972 44 N HN 0.351 nan 8.380 nan 0.000 0.435 45 T N 1.712 116.176 114.554 -0.150 0.000 2.902 45 T HA 0.056 4.407 4.350 0.002 0.000 0.301 45 T C -0.045 174.584 174.700 -0.117 0.000 1.012 45 T CA -0.001 62.030 62.100 -0.115 0.000 1.151 45 T CB 0.407 69.210 68.868 -0.108 0.000 0.946 45 T HN 0.105 nan 8.240 nan 0.000 0.542 46 N N 4.000 122.648 118.700 -0.086 0.000 2.443 46 N HA 0.373 5.114 4.740 0.002 0.000 0.295 46 N C -2.094 173.383 175.510 -0.055 0.000 1.076 46 N CA -1.444 51.558 53.050 -0.079 0.000 0.919 46 N CB 1.106 39.560 38.487 -0.055 0.000 1.176 46 N HN 0.456 nan 8.380 nan 0.000 0.487 47 P HA 0.219 nan 4.420 nan 0.000 0.271 47 P C -0.083 177.132 177.300 -0.141 0.000 1.218 47 P CA -0.183 62.881 63.100 -0.060 0.000 0.780 47 P CB 1.477 33.176 31.700 -0.002 0.000 0.901 48 K N 0.656 120.884 120.400 -0.286 0.000 2.365 48 K HA 0.057 4.378 4.320 0.002 0.000 0.197 48 K C -0.038 176.201 176.600 -0.601 0.000 1.042 48 K CA 0.845 56.809 56.287 -0.537 0.000 0.987 48 K CB -0.114 31.871 32.500 -0.858 0.000 0.779 48 K HN 0.454 nan 8.250 nan 0.000 0.484 49 Y N -0.932 119.379 120.300 0.018 0.000 2.545 49 Y HA 0.420 4.971 4.550 0.002 0.000 0.348 49 Y C -0.376 175.547 175.900 0.038 0.000 1.002 49 Y CA -1.925 56.195 58.100 0.034 0.000 1.039 49 Y CB 1.448 39.929 38.460 0.036 0.000 1.271 49 Y HN -0.374 nan 8.280 nan 0.000 0.467 50 V N 1.148 121.197 119.914 0.225 0.000 2.680 50 V HA 0.666 4.787 4.120 0.002 0.000 0.309 50 V C -1.116 175.071 176.094 0.154 0.000 1.052 50 V CA -0.982 61.409 62.300 0.152 0.000 0.908 50 V CB 1.940 33.829 31.823 0.110 0.000 1.001 50 V HN 0.482 nan 8.190 nan 0.000 0.431 51 L N 3.475 124.778 121.223 0.133 0.000 2.329 51 L HA 0.715 5.056 4.340 0.002 0.000 0.279 51 L C -0.263 176.694 176.870 0.145 0.000 1.014 51 L CA -0.296 54.619 54.840 0.126 0.000 0.814 51 L CB 2.002 44.122 42.059 0.102 0.000 1.257 51 L HN 0.599 nan 8.230 nan 0.000 0.424 52 V N 3.017 123.029 119.914 0.163 0.000 2.376 52 V HA 0.337 4.458 4.120 0.002 0.000 0.287 52 V C -0.093 176.097 176.094 0.159 0.000 1.015 52 V CA -0.767 61.654 62.300 0.201 0.000 0.834 52 V CB 1.555 33.534 31.823 0.260 0.000 1.001 52 V HN 0.725 nan 8.190 nan 0.000 0.428 53 E N 5.378 125.657 120.200 0.132 0.000 2.044 53 E HA 0.407 4.758 4.350 0.002 0.000 0.282 53 E C -1.031 175.610 176.600 0.068 0.000 1.031 53 E CA -0.454 56.003 56.400 0.096 0.000 0.824 53 E CB 0.756 30.503 29.700 0.078 0.000 1.076 53 E HN 0.604 nan 8.360 nan 0.000 0.395 54 L N 4.868 126.135 121.223 0.073 0.000 2.265 54 L HA 0.259 4.600 4.340 0.002 0.000 0.288 54 L C -0.003 176.870 176.870 0.005 0.000 1.058 54 L CA -0.324 54.546 54.840 0.049 0.000 0.809 54 L CB 1.165 43.285 42.059 0.103 0.000 1.179 54 L HN 0.471 nan 8.230 nan 0.000 0.429 55 Q N 2.612 122.380 119.800 -0.052 0.000 2.347 55 Q HA 0.470 4.811 4.340 0.002 0.000 0.262 55 Q C 0.167 176.115 176.000 -0.087 0.000 0.980 55 Q CA -0.425 55.340 55.803 -0.064 0.000 0.867 55 Q CB 2.242 30.936 28.738 -0.074 0.000 1.242 55 Q HN 0.774 nan 8.270 nan 0.000 0.453 56 G N 1.081 109.843 108.800 -0.063 0.000 2.552 56 G HA2 0.396 4.357 3.960 0.002 0.000 0.318 56 G HA3 0.396 4.357 3.960 0.002 0.000 0.318 56 G C -0.358 174.506 174.900 -0.060 0.000 1.240 56 G CA -0.569 44.492 45.100 -0.066 0.000 1.002 56 G HN 0.512 nan 8.290 nan 0.000 0.493 57 S N -0.864 114.802 115.700 -0.057 0.000 2.573 57 S HA 0.093 4.564 4.470 0.002 0.000 0.277 57 S C 0.804 175.379 174.600 -0.043 0.000 1.346 57 S CA 0.484 58.656 58.200 -0.047 0.000 1.034 57 S CB 0.332 63.506 63.200 -0.044 0.000 0.879 57 S HN 0.727 nan 8.310 nan 0.000 0.528 58 N N 0.614 119.293 118.700 -0.035 0.000 2.782 58 N HA -0.163 4.578 4.740 0.002 0.000 0.251 58 N C -0.143 175.349 175.510 -0.029 0.000 1.101 58 N CA 0.673 53.705 53.050 -0.031 0.000 0.764 58 N CB -0.739 37.729 38.487 -0.032 0.000 1.122 58 N HN 0.635 nan 8.380 nan 0.000 0.561 59 K N -0.890 119.492 120.400 -0.029 0.000 3.071 59 K HA -0.211 4.110 4.320 0.002 0.000 0.265 59 K C -1.176 175.410 176.600 -0.024 0.000 1.060 59 K CA 1.117 57.390 56.287 -0.024 0.000 0.767 59 K CB -0.799 31.690 32.500 -0.018 0.000 1.241 59 K HN 0.290 nan 8.250 nan 0.000 0.486 60 K N 0.925 121.304 120.400 -0.035 0.000 2.159 60 K HA 0.450 4.771 4.320 0.002 0.000 0.266 60 K C 0.048 176.623 176.600 -0.042 0.000 0.975 60 K CA -0.368 55.894 56.287 -0.042 0.000 0.865 60 K CB 1.807 34.269 32.500 -0.063 0.000 1.087 60 K HN 0.162 nan 8.250 nan 0.000 0.446 61 T N 1.767 116.303 114.554 -0.030 0.000 2.883 61 T HA 0.623 4.975 4.350 0.002 0.000 0.301 61 T C -0.471 174.227 174.700 -0.002 0.000 1.158 61 T CA -0.620 61.473 62.100 -0.012 0.000 1.007 61 T CB 1.591 70.464 68.868 0.009 0.000 1.186 61 T HN 0.399 nan 8.240 nan 0.000 0.499 62 I N 1.323 121.909 120.570 0.026 0.000 2.607 62 I HA 0.358 4.529 4.170 0.002 0.000 0.290 62 I C -0.602 175.594 176.117 0.131 0.000 1.129 62 I CA -0.543 60.804 61.300 0.078 0.000 1.042 62 I CB 2.535 40.538 38.000 0.006 0.000 1.242 62 I HN 0.563 nan 8.210 nan 0.000 0.421 63 T N 6.601 121.253 114.554 0.162 0.000 2.767 63 T HA 0.483 4.834 4.350 0.002 0.000 0.284 63 T C -0.438 174.384 174.700 0.202 0.000 0.973 63 T CA -0.394 61.800 62.100 0.156 0.000 0.996 63 T CB 0.990 69.933 68.868 0.124 0.000 0.927 63 T HN 0.101 nan 8.240 nan 0.000 0.456 64 L N 3.500 124.836 121.223 0.188 0.000 2.292 64 L HA 0.519 4.860 4.340 0.002 0.000 0.284 64 L C 0.001 176.966 176.870 0.159 0.000 1.065 64 L CA -0.149 54.807 54.840 0.193 0.000 0.806 64 L CB 1.196 43.358 42.059 0.171 0.000 1.175 64 L HN 0.641 nan 8.230 nan 0.000 0.431 65 M N 4.336 124.025 119.600 0.149 0.000 2.180 65 M HA 0.516 4.997 4.480 0.002 0.000 0.350 65 M C -1.567 174.820 176.300 0.146 0.000 1.125 65 M CA -0.487 54.878 55.300 0.108 0.000 1.031 65 M CB 0.773 33.393 32.600 0.034 0.000 1.623 65 M HN 0.352 nan 8.290 nan 0.000 0.451 66 L N 4.432 125.758 121.223 0.172 0.000 2.385 66 L HA 0.545 4.886 4.340 0.002 0.000 0.273 66 L C -0.392 176.648 176.870 0.284 0.000 0.990 66 L CA -0.355 54.609 54.840 0.206 0.000 0.821 66 L CB 2.006 44.161 42.059 0.160 0.000 1.279 66 L HN 0.620 nan 8.230 nan 0.000 0.412 67 R N 2.037 122.716 120.500 0.299 0.000 2.267 67 R HA 0.269 4.611 4.340 0.002 0.000 0.319 67 R C 0.913 177.301 176.300 0.146 0.000 1.067 67 R CA -0.128 56.137 56.100 0.275 0.000 0.936 67 R CB 0.584 31.026 30.300 0.237 0.000 1.006 67 R HN 0.571 nan 8.270 nan 0.000 0.452 68 R N 2.213 122.750 120.500 0.063 0.000 2.152 68 R HA -0.193 4.148 4.340 0.002 0.000 0.232 68 R C 1.844 178.170 176.300 0.043 0.000 1.117 68 R CA 1.515 57.639 56.100 0.039 0.000 0.981 68 R CB -0.265 30.027 30.300 -0.014 0.000 0.870 68 R HN 0.723 nan 8.270 nan 0.000 0.451 69 N N 1.552 120.255 118.700 0.005 0.000 2.104 69 N HA -0.165 4.576 4.740 0.002 0.000 0.190 69 N C 0.424 175.994 175.510 0.100 0.000 1.024 69 N CA 1.620 54.668 53.050 -0.003 0.000 0.853 69 N CB 0.092 38.539 38.487 -0.066 0.000 1.008 69 N HN 0.307 nan 8.380 nan 0.000 0.424 70 N N -0.087 118.712 118.700 0.165 0.000 2.217 70 N HA 0.050 4.791 4.740 0.002 0.000 0.239 70 N C 0.240 176.022 175.510 0.453 0.000 1.330 70 N CA -0.176 53.083 53.050 0.348 0.000 0.838 70 N CB -0.565 37.993 38.487 0.120 0.000 1.287 70 N HN 0.167 nan 8.380 nan 0.000 0.498 71 L N 0.221 121.614 121.223 0.284 0.000 3.970 71 L HA -0.290 4.051 4.340 0.002 0.000 0.425 71 L C -0.757 176.268 176.870 0.259 0.000 1.162 71 L CA 0.737 55.693 54.840 0.194 0.000 0.968 71 L CB -1.442 40.639 42.059 0.036 0.000 1.896 71 L HN 0.196 nan 8.230 nan 0.000 1.006 72 Y N -0.657 119.690 120.300 0.078 0.000 2.359 72 Y HA 0.262 4.813 4.550 0.002 0.000 0.330 72 Y C 0.757 176.720 175.900 0.106 0.000 1.143 72 Y CA -0.601 57.538 58.100 0.065 0.000 1.318 72 Y CB 0.856 39.354 38.460 0.063 0.000 1.234 72 Y HN -0.235 nan 8.280 nan 0.000 0.522 73 V N 6.273 126.294 119.914 0.178 0.000 2.439 73 V HA -0.027 4.094 4.120 0.002 0.000 0.271 73 V C 0.918 177.231 176.094 0.365 0.000 1.040 73 V CA 0.258 62.699 62.300 0.234 0.000 1.002 73 V CB 0.516 32.456 31.823 0.195 0.000 1.000 73 V HN 0.903 nan 8.190 nan 0.000 0.477 74 M N 3.468 123.261 119.600 0.322 0.000 2.514 74 M HA 0.323 4.804 4.480 0.002 0.000 0.258 74 M C 0.965 177.464 176.300 0.332 0.000 1.119 74 M CA 0.942 56.442 55.300 0.333 0.000 1.111 74 M CB 0.371 33.083 32.600 0.186 0.000 1.390 74 M HN 0.869 nan 8.290 nan 0.000 0.475 75 G N -0.556 108.383 108.800 0.231 0.000 2.356 75 G HA2 0.270 4.231 3.960 0.002 0.000 0.288 75 G HA3 0.270 4.231 3.960 0.002 0.000 0.288 75 G C -2.199 172.826 174.900 0.208 0.000 1.302 75 G CA -0.835 44.312 45.100 0.078 0.000 0.887 75 G HN 0.227 nan 8.290 nan 0.000 0.521 76 Y N -1.340 118.978 120.300 0.031 0.000 2.655 76 Y HA 0.888 5.439 4.550 0.002 0.000 0.336 76 Y C -0.082 175.929 175.900 0.184 0.000 1.154 76 Y CA -1.140 57.009 58.100 0.083 0.000 1.055 76 Y CB 1.347 39.847 38.460 0.066 0.000 1.295 76 Y HN 1.374 nan 8.280 nan 0.000 0.465 77 S N 0.285 116.117 115.700 0.221 0.000 2.570 77 S HA 0.748 5.219 4.470 0.002 0.000 0.286 77 S C -1.853 172.882 174.600 0.224 0.000 1.099 77 S CA -0.698 57.610 58.200 0.181 0.000 0.913 77 S CB 2.441 65.724 63.200 0.137 0.000 1.085 77 S HN 0.920 nan 8.310 nan 0.000 0.480 78 D N -0.720 119.805 120.400 0.208 0.000 2.671 78 D HA 0.506 5.147 4.640 0.002 0.000 0.232 78 D C -3.409 172.990 176.300 0.164 0.000 1.114 78 D CA -2.048 52.054 54.000 0.171 0.000 0.858 78 D CB 1.024 41.924 40.800 0.166 0.000 1.544 78 D HN 0.212 nan 8.370 nan 0.000 0.471 79 P HA 0.200 nan 4.420 nan 0.000 0.267 79 P C -1.117 176.304 177.300 0.202 0.000 1.209 79 P CA -0.024 63.156 63.100 0.133 0.000 0.763 79 P CB 0.031 31.777 31.700 0.077 0.000 0.816 80 F N 2.788 122.753 119.950 0.024 0.000 2.563 80 F HA 0.356 4.884 4.527 0.002 0.000 0.316 80 F C 0.997 176.803 175.800 0.010 0.000 1.076 80 F CA -0.692 57.320 58.000 0.021 0.000 0.921 80 F CB 1.309 40.318 39.000 0.016 0.000 1.209 80 F HN 0.468 nan 8.300 nan 0.000 0.462 81 E N 0.810 120.580 120.200 -0.717 0.000 3.548 81 E HA -0.328 4.024 4.350 0.002 0.000 0.311 81 E C 0.911 177.388 176.600 -0.205 0.000 1.526 81 E CA 2.168 58.263 56.400 -0.507 0.000 2.079 81 E CB -0.848 28.539 29.700 -0.522 0.000 1.934 81 E HN 0.821 nan 8.360 nan 0.000 0.458 82 T N 0.464 114.941 114.554 -0.129 0.000 2.684 82 T HA -0.078 4.273 4.350 0.002 0.000 0.253 82 T C 1.044 175.725 174.700 -0.032 0.000 1.057 82 T CA 1.451 63.510 62.100 -0.068 0.000 1.162 82 T CB -0.209 68.627 68.868 -0.052 0.000 0.868 82 T HN 0.544 nan 8.240 nan 0.000 0.409 83 N N 1.310 120.002 118.700 -0.014 0.000 2.480 83 N HA 0.206 4.947 4.740 0.002 0.000 0.281 83 N C -0.719 174.814 175.510 0.038 0.000 1.381 83 N CA -0.296 52.761 53.050 0.011 0.000 0.903 83 N CB 0.506 38.997 38.487 0.007 0.000 1.274 83 N HN 0.296 nan 8.380 nan 0.000 0.505 84 K N -0.052 120.387 120.400 0.065 0.000 2.221 84 K HA 0.483 4.804 4.320 0.002 0.000 0.243 84 K C -1.128 175.559 176.600 0.145 0.000 0.968 84 K CA -0.719 55.640 56.287 0.120 0.000 0.846 84 K CB 2.505 35.120 32.500 0.192 0.000 1.141 84 K HN 0.160 nan 8.250 nan 0.000 0.434 85 c N 2.187 120.864 118.600 0.128 0.000 2.301 85 c HA 0.430 5.002 4.570 0.002 0.000 0.323 85 c C -0.507 173.639 174.090 0.094 0.000 1.265 85 c CA -0.634 55.766 56.329 0.118 0.000 1.503 85 c CB -0.055 42.515 42.510 0.099 0.000 2.195 85 c HN 0.834 nan 8.230 nan 0.000 0.477 86 R N 4.935 125.452 120.500 0.029 0.000 2.215 86 R HA 0.490 4.831 4.340 0.002 0.000 0.336 86 R C -1.087 175.034 176.300 -0.298 0.000 0.996 86 R CA -0.381 55.582 56.100 -0.228 0.000 0.847 86 R CB 0.529 30.585 30.300 -0.406 0.000 1.127 86 R HN 0.830 nan 8.270 nan 0.000 0.465 87 Y N 1.231 121.309 120.300 -0.371 0.000 2.352 87 Y HA 0.457 5.008 4.550 0.002 0.000 0.326 87 Y C -0.659 174.893 175.900 -0.579 0.000 1.166 87 Y CA -0.871 57.032 58.100 -0.329 0.000 1.182 87 Y CB 1.073 39.419 38.460 -0.189 0.000 1.216 87 Y HN 0.396 nan 8.280 nan 0.000 0.474 88 H N 4.685 123.550 119.070 -0.342 0.000 3.078 88 H HA 0.431 4.988 4.556 0.002 0.000 0.319 88 H C -1.079 174.073 175.328 -0.293 0.000 0.995 88 H CA -0.613 55.152 56.048 -0.471 0.000 1.417 88 H CB 1.512 30.753 29.762 -0.869 0.000 1.598 88 H HN 0.649 nan 8.280 nan 0.000 0.515 89 I N 2.664 123.206 120.570 -0.047 0.000 2.396 89 I HA 0.110 4.281 4.170 0.002 0.000 0.292 89 I C 0.179 176.300 176.117 0.006 0.000 0.999 89 I CA -0.609 60.705 61.300 0.023 0.000 1.310 89 I CB 0.775 38.825 38.000 0.083 0.000 1.404 89 I HN 0.268 nan 8.210 nan 0.000 0.496 90 F N 3.711 123.684 119.950 0.038 0.000 2.471 90 F HA 0.029 4.558 4.527 0.002 0.000 0.353 90 F C 1.643 177.450 175.800 0.012 0.000 1.113 90 F CA 0.094 58.104 58.000 0.016 0.000 1.262 90 F CB 0.252 39.288 39.000 0.060 0.000 1.146 90 F HN 0.533 nan 8.300 nan 0.000 0.578 91 N N 1.315 120.165 118.700 0.249 0.000 2.247 91 N HA -0.230 4.511 4.740 0.002 0.000 0.189 91 N C 0.729 176.315 175.510 0.126 0.000 1.009 91 N CA 1.593 54.728 53.050 0.142 0.000 0.872 91 N CB -0.135 38.434 38.487 0.136 0.000 0.980 91 N HN 0.614 nan 8.380 nan 0.000 0.436 92 D N -0.574 119.907 120.400 0.134 0.000 2.460 92 D HA 0.081 4.722 4.640 0.002 0.000 0.229 92 D C -0.287 176.068 176.300 0.091 0.000 1.170 92 D CA -0.150 53.900 54.000 0.083 0.000 0.827 92 D CB -0.102 40.720 40.800 0.038 0.000 0.973 92 D HN 0.149 nan 8.370 nan 0.000 0.496 93 I N 1.221 121.861 120.570 0.117 0.000 2.441 93 I HA 0.447 4.618 4.170 0.002 0.000 0.295 93 I C 0.272 176.435 176.117 0.076 0.000 0.994 93 I CA -0.658 60.706 61.300 0.106 0.000 1.144 93 I CB 1.469 39.553 38.000 0.140 0.000 1.314 93 I HN 0.127 nan 8.210 nan 0.000 0.445 94 S N 2.770 118.506 115.700 0.060 0.000 2.625 94 S HA 0.902 5.373 4.470 0.002 0.000 0.271 94 S C -0.103 174.520 174.600 0.038 0.000 1.161 94 S CA -0.112 58.115 58.200 0.045 0.000 0.820 94 S CB 1.905 65.129 63.200 0.039 0.000 1.137 94 S HN 1.386 nan 8.310 nan 0.000 0.470 95 G N 1.261 110.079 108.800 0.029 0.000 2.528 95 G HA2 -0.275 3.686 3.960 0.002 0.000 0.262 95 G HA3 -0.275 3.686 3.960 0.002 0.000 0.262 95 G C 0.768 175.682 174.900 0.024 0.000 1.200 95 G CA 0.582 45.696 45.100 0.024 0.000 0.951 95 G HN 1.577 nan 8.290 nan 0.000 0.566 96 T N 1.033 115.603 114.554 0.026 0.000 2.737 96 T HA -0.083 4.268 4.350 0.002 0.000 0.269 96 T C 2.015 176.739 174.700 0.040 0.000 1.040 96 T CA 2.159 64.276 62.100 0.029 0.000 1.142 96 T CB -0.351 68.537 68.868 0.034 0.000 0.861 96 T HN 0.569 nan 8.240 nan 0.000 0.456 97 E N 0.855 121.092 120.200 0.061 0.000 2.114 97 E HA -0.197 4.154 4.350 0.002 0.000 0.199 97 E C 2.566 179.182 176.600 0.027 0.000 1.008 97 E CA 1.060 57.509 56.400 0.082 0.000 0.810 97 E CB -0.174 29.585 29.700 0.098 0.000 0.739 97 E HN 0.454 nan 8.360 nan 0.000 0.456 98 R N 0.316 120.829 120.500 0.022 0.000 2.081 98 R HA -0.133 4.208 4.340 0.002 0.000 0.235 98 R C 2.463 178.736 176.300 -0.045 0.000 1.131 98 R CA 0.976 57.078 56.100 0.003 0.000 0.960 98 R CB -0.125 30.188 30.300 0.021 0.000 0.856 98 R HN 0.165 nan 8.270 nan 0.000 0.436 99 Q N 0.560 120.336 119.800 -0.039 0.000 2.167 99 Q HA -0.153 4.188 4.340 0.002 0.000 0.202 99 Q C 1.257 177.194 176.000 -0.106 0.000 0.970 99 Q CA 1.479 57.238 55.803 -0.073 0.000 0.855 99 Q CB -0.045 28.669 28.738 -0.040 0.000 0.911 99 Q HN 0.291 nan 8.270 nan 0.000 0.438 100 D N -0.641 119.713 120.400 -0.077 0.000 2.144 100 D HA -0.106 4.535 4.640 0.002 0.000 0.200 100 D C 1.949 178.104 176.300 -0.242 0.000 0.978 100 D CA 0.683 54.618 54.000 -0.108 0.000 0.833 100 D CB 0.088 40.874 40.800 -0.022 0.000 0.961 100 D HN 0.033 nan 8.370 nan 0.000 0.470 101 V N 0.603 120.380 119.914 -0.229 0.000 2.323 101 V HA -0.187 3.934 4.120 0.002 0.000 0.244 101 V C 2.360 178.289 176.094 -0.275 0.000 1.041 101 V CA 1.598 63.754 62.300 -0.240 0.000 1.025 101 V CB -0.454 31.294 31.823 -0.124 0.000 0.656 101 V HN 0.225 nan 8.190 nan 0.000 0.451 102 E N 0.185 120.160 120.200 -0.374 0.000 2.033 102 E HA -0.274 4.077 4.350 0.002 0.000 0.199 102 E C 2.287 178.631 176.600 -0.426 0.000 1.011 102 E CA 2.141 58.132 56.400 -0.682 0.000 0.815 102 E CB -0.241 29.046 29.700 -0.689 0.000 0.755 102 E HN 0.524 nan 8.360 nan 0.000 0.451 103 T N -0.423 113.970 114.554 -0.268 0.000 2.788 103 T HA -0.098 4.253 4.350 0.002 0.000 0.268 103 T C 1.733 176.357 174.700 -0.125 0.000 1.044 103 T CA 1.756 63.758 62.100 -0.164 0.000 1.139 103 T CB -0.216 68.584 68.868 -0.113 0.000 0.867 103 T HN 0.264 nan 8.240 nan 0.000 0.454 104 T N 1.580 116.049 114.554 -0.141 0.000 2.894 104 T HA 0.229 4.580 4.350 0.002 0.000 0.258 104 T C 1.967 176.621 174.700 -0.076 0.000 1.043 104 T CA 0.447 62.489 62.100 -0.097 0.000 1.141 104 T CB -0.158 68.625 68.868 -0.141 0.000 0.873 104 T HN 0.207 nan 8.240 nan 0.000 0.449 105 L N 0.305 121.467 121.223 -0.102 0.000 2.044 105 L HA 0.049 4.390 4.340 0.002 0.000 0.205 105 L C 0.637 177.495 176.870 -0.021 0.000 1.075 105 L CA 0.660 55.476 54.840 -0.040 0.000 0.747 105 L CB -0.037 42.011 42.059 -0.018 0.000 0.903 105 L HN 0.256 nan 8.230 nan 0.000 0.435 106 c N 0.918 119.480 118.600 -0.064 0.000 2.439 106 c HA 0.261 4.832 4.570 0.002 0.000 0.298 106 c C -0.935 173.126 174.090 -0.047 0.000 1.094 106 c CA -1.100 55.215 56.329 -0.024 0.000 1.609 106 c CB 0.263 42.782 42.510 0.015 0.000 1.723 106 c HN 0.253 nan 8.230 nan 0.000 0.423 107 P HA -0.118 nan 4.420 nan 0.000 0.239 107 P C 0.017 177.306 177.300 -0.019 0.000 1.184 107 P CA 1.140 64.224 63.100 -0.027 0.000 0.760 107 P CB 0.072 31.766 31.700 -0.010 0.000 0.884 108 N N 0.177 118.871 118.700 -0.010 0.000 2.706 108 N HA 0.397 5.138 4.740 0.002 0.000 0.240 108 N C -0.279 175.232 175.510 0.002 0.000 1.039 108 N CA -0.511 52.539 53.050 -0.000 0.000 0.888 108 N CB 0.585 39.079 38.487 0.011 0.000 1.128 108 N HN -0.108 nan 8.380 nan 0.000 0.512 109 A N 2.916 125.732 122.820 -0.006 0.000 2.448 109 A HA 0.150 4.471 4.320 0.002 0.000 0.239 109 A C 1.013 178.604 177.584 0.010 0.000 1.080 109 A CA 0.011 52.047 52.037 -0.002 0.000 0.779 109 A CB 0.159 19.154 19.000 -0.009 0.000 1.026 109 A HN 0.994 nan 8.150 nan 0.000 0.499 110 N N -1.320 117.390 118.700 0.018 0.000 2.884 110 N HA -0.225 4.516 4.740 0.002 0.000 0.210 110 N C 0.894 176.421 175.510 0.029 0.000 0.941 110 N CA 2.111 55.173 53.050 0.020 0.000 1.131 110 N CB -1.452 37.044 38.487 0.014 0.000 0.965 110 N HN 1.214 nan 8.380 nan 0.000 0.591 111 S N 0.351 116.072 115.700 0.035 0.000 2.602 111 S HA 0.212 4.683 4.470 0.002 0.000 0.240 111 S C 0.458 175.100 174.600 0.071 0.000 0.992 111 S CA -0.641 57.588 58.200 0.048 0.000 0.971 111 S CB 0.520 63.745 63.200 0.042 0.000 0.855 111 S HN 0.459 nan 8.310 nan 0.000 0.481 112 R N 0.090 120.639 120.500 0.083 0.000 2.720 112 R HA 0.841 5.182 4.340 0.002 0.000 0.272 112 R C -1.338 175.030 176.300 0.114 0.000 0.991 112 R CA -0.788 55.392 56.100 0.133 0.000 1.010 112 R CB 1.281 31.691 30.300 0.183 0.000 1.141 112 R HN 0.062 nan 8.270 nan 0.000 0.494 113 V N 0.734 120.659 119.914 0.019 0.000 3.007 113 V HA 0.332 4.453 4.120 0.002 0.000 0.311 113 V C -0.460 175.264 176.094 -0.617 0.000 1.120 113 V CA -0.926 61.265 62.300 -0.180 0.000 0.980 113 V CB 2.518 34.235 31.823 -0.176 0.000 1.033 113 V HN 0.925 nan 8.190 nan 0.000 0.429 114 S N 2.483 117.778 115.700 -0.674 0.000 2.578 114 S HA 0.653 5.124 4.470 0.002 0.000 0.283 114 S C -0.455 173.725 174.600 -0.700 0.000 1.195 114 S CA -0.620 57.002 58.200 -0.963 0.000 1.050 114 S CB 0.990 63.831 63.200 -0.600 0.000 1.012 114 S HN 0.657 nan 8.310 nan 0.000 0.511 115 K N 2.563 122.507 120.400 -0.760 0.000 2.695 115 K HA 0.223 4.544 4.320 0.002 0.000 0.255 115 K C -1.234 175.113 176.600 -0.421 0.000 1.016 115 K CA -0.281 55.691 56.287 -0.525 0.000 0.928 115 K CB 0.529 32.709 32.500 -0.534 0.000 1.235 115 K HN 0.700 nan 8.250 nan 0.000 0.467 116 N N 2.707 121.244 118.700 -0.271 0.000 2.424 116 N HA 0.268 5.010 4.740 0.002 0.000 0.257 116 N C -0.381 175.034 175.510 -0.158 0.000 1.250 116 N CA -0.280 52.660 53.050 -0.183 0.000 0.946 116 N CB 0.978 39.390 38.487 -0.125 0.000 1.175 116 N HN 0.351 nan 8.380 nan 0.000 0.477 117 I N 1.690 122.139 120.570 -0.202 0.000 2.291 117 I HA 0.115 4.287 4.170 0.002 0.000 0.290 117 I C 0.173 176.079 176.117 -0.351 0.000 1.050 117 I CA -0.411 60.647 61.300 -0.403 0.000 1.245 117 I CB 0.618 38.285 38.000 -0.556 0.000 1.405 117 I HN 0.420 nan 8.210 nan 0.000 0.478 118 N N 7.835 126.366 118.700 -0.281 0.000 2.542 118 N HA 0.114 4.855 4.740 0.002 0.000 0.234 118 N C -0.887 174.705 175.510 0.138 0.000 1.257 118 N CA 0.380 53.403 53.050 -0.046 0.000 0.883 118 N CB -0.375 38.136 38.487 0.040 0.000 1.197 118 N HN 0.476 nan 8.380 nan 0.000 0.488 119 F N -2.227 117.828 119.950 0.174 0.000 2.719 119 F HA 0.324 4.852 4.527 0.002 0.000 0.309 119 F C -0.603 175.341 175.800 0.239 0.000 1.138 119 F CA -1.994 56.108 58.000 0.171 0.000 0.943 119 F CB 0.450 39.546 39.000 0.160 0.000 1.304 119 F HN -0.160 nan 8.300 nan 0.000 0.445 120 D N -0.462 120.157 120.400 0.364 0.000 2.387 120 D HA 0.409 5.050 4.640 0.002 0.000 0.251 120 D C 0.785 177.028 176.300 -0.094 0.000 1.141 120 D CA -0.180 53.898 54.000 0.131 0.000 0.987 120 D CB 1.439 42.271 40.800 0.055 0.000 1.116 120 D HN 0.669 nan 8.370 nan 0.000 0.491 121 S N -0.897 114.426 115.700 -0.627 0.000 2.607 121 S HA -0.033 4.438 4.470 0.002 0.000 0.224 121 S C 0.787 175.123 174.600 -0.440 0.000 0.969 121 S CA -0.301 57.334 58.200 -0.943 0.000 0.927 121 S CB -0.389 62.074 63.200 -1.227 0.000 0.772 121 S HN 0.346 nan 8.310 nan 0.000 0.533 122 R N 0.378 120.746 120.500 -0.220 0.000 2.543 122 R HA 0.182 4.523 4.340 0.002 0.000 0.277 122 R C 0.482 176.732 176.300 -0.084 0.000 1.074 122 R CA -0.318 55.681 56.100 -0.169 0.000 1.076 122 R CB 0.145 30.419 30.300 -0.044 0.000 0.993 122 R HN 0.221 nan 8.270 nan 0.000 0.459 123 Y N 2.634 122.913 120.300 -0.034 0.000 2.151 123 Y HA -0.161 4.390 4.550 0.002 0.000 0.284 123 Y C -0.608 175.279 175.900 -0.023 0.000 1.166 123 Y CA 1.517 59.600 58.100 -0.028 0.000 1.163 123 Y CB -1.534 36.912 38.460 -0.024 0.000 0.974 123 Y HN 0.589 nan 8.280 nan 0.000 0.511 124 P HA -0.117 nan 4.420 nan 0.000 0.218 124 P C 1.520 178.839 177.300 0.031 0.000 1.148 124 P CA 2.423 65.564 63.100 0.068 0.000 0.822 124 P CB -0.081 31.654 31.700 0.058 0.000 0.784 125 T N -0.451 114.119 114.554 0.027 0.000 2.770 125 T HA -0.055 4.296 4.350 0.002 0.000 0.263 125 T C 1.795 176.446 174.700 -0.080 0.000 1.039 125 T CA 0.963 63.058 62.100 -0.008 0.000 1.142 125 T CB -0.994 67.896 68.868 0.036 0.000 0.868 125 T HN 0.048 nan 8.240 nan 0.000 0.435 126 L N 0.799 122.007 121.223 -0.025 0.000 2.046 126 L HA -0.124 4.217 4.340 0.002 0.000 0.208 126 L C 2.775 179.613 176.870 -0.052 0.000 1.077 126 L CA 1.572 56.386 54.840 -0.044 0.000 0.747 126 L CB -0.673 41.448 42.059 0.103 0.000 0.896 126 L HN 0.348 nan 8.230 nan 0.000 0.432 127 E N -0.607 119.591 120.200 -0.003 0.000 2.110 127 E HA -0.204 4.147 4.350 0.002 0.000 0.193 127 E C 2.360 178.932 176.600 -0.046 0.000 0.988 127 E CA 1.333 57.721 56.400 -0.020 0.000 0.804 127 E CB -0.045 29.652 29.700 -0.006 0.000 0.745 127 E HN 0.250 nan 8.360 nan 0.000 0.458 128 S N -0.093 115.572 115.700 -0.059 0.000 2.368 128 S HA -0.102 4.369 4.470 0.002 0.000 0.224 128 S C 1.673 176.214 174.600 -0.098 0.000 1.029 128 S CA 0.920 59.081 58.200 -0.065 0.000 0.988 128 S CB 0.112 63.278 63.200 -0.057 0.000 0.838 128 S HN 0.087 nan 8.310 nan 0.000 0.462 129 K N 1.505 121.796 120.400 -0.181 0.000 2.116 129 K HA 0.232 4.553 4.320 0.002 0.000 0.203 129 K C 2.120 178.649 176.600 -0.117 0.000 1.052 129 K CA 1.018 57.176 56.287 -0.215 0.000 0.952 129 K CB -0.968 31.227 32.500 -0.508 0.000 0.729 129 K HN 0.346 nan 8.250 nan 0.000 0.446 130 A N 0.848 123.610 122.820 -0.096 0.000 2.070 130 A HA 0.046 4.368 4.320 0.002 0.000 0.220 130 A C 1.484 179.049 177.584 -0.032 0.000 1.159 130 A CA 1.574 53.585 52.037 -0.044 0.000 0.656 130 A CB -0.716 18.264 19.000 -0.034 0.000 0.800 130 A HN 0.432 nan 8.150 nan 0.000 0.453 131 G N -2.041 106.735 108.800 -0.039 0.000 2.160 131 G HA2 -0.104 3.857 3.960 0.002 0.000 0.244 131 G HA3 -0.104 3.857 3.960 0.002 0.000 0.244 131 G C 0.076 174.961 174.900 -0.024 0.000 1.022 131 G CA 0.341 45.425 45.100 -0.027 0.000 0.741 131 G HN 1.039 nan 8.290 nan 0.000 0.508 132 V N -0.880 119.017 119.914 -0.028 0.000 3.103 132 V HA 0.618 4.739 4.120 0.002 0.000 0.318 132 V C 1.416 177.495 176.094 -0.025 0.000 1.114 132 V CA -0.118 62.165 62.300 -0.027 0.000 1.020 132 V CB 1.715 33.518 31.823 -0.032 0.000 1.085 132 V HN 0.265 nan 8.190 nan 0.000 0.446 133 K N 0.670 121.055 120.400 -0.024 0.000 2.044 133 K HA 0.163 4.484 4.320 0.002 0.000 0.204 133 K C 0.487 177.072 176.600 -0.026 0.000 1.045 133 K CA 0.974 57.248 56.287 -0.021 0.000 0.951 133 K CB 0.132 32.621 32.500 -0.018 0.000 0.738 133 K HN 0.526 nan 8.250 nan 0.000 0.443 134 S N 0.282 115.960 115.700 -0.037 0.000 2.569 134 S HA 0.252 4.723 4.470 0.002 0.000 0.280 134 S C -1.287 173.270 174.600 -0.071 0.000 1.111 134 S CA -1.091 57.078 58.200 -0.052 0.000 0.887 134 S CB 1.409 64.579 63.200 -0.049 0.000 1.095 134 S HN 0.286 nan 8.310 nan 0.000 0.476 135 R N 2.055 122.491 120.500 -0.105 0.000 2.351 135 R HA 0.463 4.804 4.340 0.002 0.000 0.318 135 R C 0.170 176.391 176.300 -0.132 0.000 1.055 135 R CA 0.813 56.831 56.100 -0.136 0.000 0.968 135 R CB -0.088 30.079 30.300 -0.221 0.000 0.974 135 R HN 1.048 nan 8.270 nan 0.000 0.439 136 S N 1.730 117.363 115.700 -0.112 0.000 2.254 136 S HA -0.166 4.305 4.470 0.002 0.000 0.183 136 S C 0.927 175.481 174.600 -0.077 0.000 0.611 136 S CA -0.145 58.001 58.200 -0.091 0.000 1.225 136 S CB -0.978 62.183 63.200 -0.064 0.000 0.789 136 S HN 0.647 nan 8.310 nan 0.000 0.483 137 Q N 1.335 121.094 119.800 -0.068 0.000 2.444 137 Q HA 0.445 4.786 4.340 0.002 0.000 0.206 137 Q C 0.250 176.211 176.000 -0.065 0.000 0.948 137 Q CA 0.929 56.698 55.803 -0.057 0.000 0.946 137 Q CB 1.023 29.734 28.738 -0.044 0.000 1.027 137 Q HN 0.596 nan 8.270 nan 0.000 0.513 138 V N 0.324 120.186 119.914 -0.087 0.000 2.487 138 V HA 0.262 4.384 4.120 0.002 0.000 0.298 138 V C -1.051 174.956 176.094 -0.146 0.000 1.028 138 V CA -0.742 61.501 62.300 -0.095 0.000 0.860 138 V CB 1.816 33.591 31.823 -0.080 0.000 0.991 138 V HN 0.100 nan 8.190 nan 0.000 0.427 139 Q N 4.377 124.086 119.800 -0.151 0.000 2.312 139 Q HA 0.515 4.856 4.340 0.002 0.000 0.236 139 Q C -1.233 174.597 176.000 -0.284 0.000 0.965 139 Q CA -0.635 55.031 55.803 -0.229 0.000 0.894 139 Q CB 1.770 30.410 28.738 -0.162 0.000 1.225 139 Q HN 0.609 nan 8.270 nan 0.000 0.478 140 L N -0.026 120.897 121.223 -0.500 0.000 2.304 140 L HA 0.850 5.191 4.340 0.002 0.000 0.268 140 L C 0.171 176.817 176.870 -0.374 0.000 1.010 140 L CA -0.010 54.536 54.840 -0.490 0.000 0.813 140 L CB 1.957 43.565 42.059 -0.752 0.000 1.315 140 L HN 0.845 nan 8.230 nan 0.000 0.445 141 G N -0.027 108.660 108.800 -0.188 0.000 2.352 141 G HA2 0.199 4.160 3.960 0.002 0.000 0.303 141 G HA3 0.199 4.160 3.960 0.002 0.000 0.303 141 G C 0.087 174.905 174.900 -0.137 0.000 1.593 141 G CA -0.774 44.267 45.100 -0.098 0.000 0.963 141 G HN 0.305 nan 8.290 nan 0.000 0.685 142 I N 0.471 120.896 120.570 -0.241 0.000 2.127 142 I HA -0.176 3.995 4.170 0.002 0.000 0.241 142 I C 2.905 178.929 176.117 -0.154 0.000 1.075 142 I CA 1.883 63.034 61.300 -0.250 0.000 1.334 142 I CB -0.957 36.715 38.000 -0.548 0.000 1.040 142 I HN 0.660 nan 8.210 nan 0.000 0.405 143 Q N 0.398 120.106 119.800 -0.154 0.000 2.124 143 Q HA -0.104 4.237 4.340 0.002 0.000 0.202 143 Q C 2.242 178.199 176.000 -0.071 0.000 0.977 143 Q CA 1.318 57.062 55.803 -0.097 0.000 0.850 143 Q CB -0.295 28.393 28.738 -0.084 0.000 0.901 143 Q HN 0.515 nan 8.270 nan 0.000 0.429 144 I N -0.383 120.143 120.570 -0.074 0.000 2.226 144 I HA -0.237 3.934 4.170 0.002 0.000 0.245 144 I C 1.945 178.045 176.117 -0.027 0.000 1.100 144 I CA 0.611 61.878 61.300 -0.056 0.000 1.374 144 I CB -0.244 37.709 38.000 -0.078 0.000 1.057 144 I HN 0.242 nan 8.210 nan 0.000 0.413 145 L N 1.193 122.403 121.223 -0.022 0.000 2.046 145 L HA -0.248 4.093 4.340 0.002 0.000 0.208 145 L C 1.986 178.880 176.870 0.040 0.000 1.077 145 L CA 2.064 56.925 54.840 0.034 0.000 0.747 145 L CB -0.775 41.310 42.059 0.044 0.000 0.896 145 L HN 0.172 nan 8.230 nan 0.000 0.432 146 D N -1.044 119.353 120.400 -0.005 0.000 2.103 146 D HA -0.210 4.432 4.640 0.002 0.000 0.190 146 D C 2.216 178.494 176.300 -0.037 0.000 0.997 146 D CA 1.845 55.829 54.000 -0.027 0.000 0.833 146 D CB -0.059 40.713 40.800 -0.046 0.000 0.961 146 D HN 0.522 nan 8.370 nan 0.000 0.447 147 S N -0.572 115.107 115.700 -0.036 0.000 2.399 147 S HA -0.159 4.312 4.470 0.002 0.000 0.231 147 S C 1.843 176.412 174.600 -0.051 0.000 1.022 147 S CA 1.202 59.376 58.200 -0.043 0.000 0.983 147 S CB -0.649 62.529 63.200 -0.036 0.000 0.803 147 S HN 0.294 nan 8.310 nan 0.000 0.480 148 N N 1.489 120.178 118.700 -0.020 0.000 2.142 148 N HA 0.138 4.879 4.740 0.002 0.000 0.186 148 N C 1.638 177.041 175.510 -0.178 0.000 1.023 148 N CA 1.213 54.257 53.050 -0.010 0.000 0.852 148 N CB -0.422 38.163 38.487 0.164 0.000 0.998 148 N HN 0.333 nan 8.380 nan 0.000 0.424 149 I N 0.383 120.848 120.570 -0.175 0.000 2.145 149 I HA -0.278 3.893 4.170 0.002 0.000 0.244 149 I C 2.399 178.340 176.117 -0.294 0.000 1.075 149 I CA 1.425 62.517 61.300 -0.347 0.000 1.332 149 I CB -0.781 37.131 38.000 -0.147 0.000 1.033 149 I HN 0.279 nan 8.210 nan 0.000 0.410 150 G N 0.607 109.306 108.800 -0.169 0.000 2.442 150 G HA2 -0.271 3.691 3.960 0.002 0.000 0.219 150 G HA3 -0.271 3.691 3.960 0.002 0.000 0.219 150 G C 1.688 176.504 174.900 -0.140 0.000 1.141 150 G CA 0.759 45.783 45.100 -0.127 0.000 0.763 150 G HN 0.292 nan 8.290 nan 0.000 0.554 151 K N -0.504 119.797 120.400 -0.165 0.000 2.365 151 K HA 0.160 4.481 4.320 0.002 0.000 0.199 151 K C 1.933 178.383 176.600 -0.251 0.000 1.045 151 K CA 0.398 56.597 56.287 -0.147 0.000 0.962 151 K CB 0.115 32.549 32.500 -0.109 0.000 0.759 151 K HN 0.289 nan 8.250 nan 0.000 0.469 152 I N -1.411 118.903 120.570 -0.426 0.000 3.366 152 I HA 0.017 4.188 4.170 0.002 0.000 0.267 152 I C 0.725 176.603 176.117 -0.398 0.000 1.149 152 I CA 0.197 61.087 61.300 -0.682 0.000 1.436 152 I CB -0.769 36.620 38.000 -1.019 0.000 1.379 152 I HN -0.165 nan 8.210 nan 0.000 0.460 153 S N 1.557 117.077 115.700 -0.300 0.000 2.555 153 S HA 0.226 4.697 4.470 0.002 0.000 0.293 153 S C 1.321 175.917 174.600 -0.006 0.000 1.248 153 S CA 0.860 58.983 58.200 -0.127 0.000 1.096 153 S CB -0.460 62.659 63.200 -0.134 0.000 0.881 153 S HN 0.743 nan 8.310 nan 0.000 0.498 154 G N 2.760 111.629 108.800 0.116 0.000 2.187 154 G HA2 -0.239 3.722 3.960 0.002 0.000 0.261 154 G HA3 -0.239 3.722 3.960 0.002 0.000 0.261 154 G C 0.234 175.289 174.900 0.258 0.000 1.000 154 G CA 0.437 45.672 45.100 0.225 0.000 0.718 154 G HN 1.751 nan 8.290 nan 0.000 0.519 155 V N -1.542 118.522 119.914 0.249 0.000 2.472 155 V HA 0.735 4.856 4.120 0.002 0.000 0.290 155 V C 1.558 177.914 176.094 0.437 0.000 1.037 155 V CA 0.229 62.692 62.300 0.273 0.000 0.908 155 V CB 1.619 33.553 31.823 0.185 0.000 0.985 155 V HN 0.330 nan 8.190 nan 0.000 0.454 156 M N 4.066 123.876 119.600 0.351 0.000 2.082 156 M HA -0.043 4.438 4.480 0.002 0.000 0.258 156 M C 0.656 177.042 176.300 0.143 0.000 1.069 156 M CA 2.042 57.529 55.300 0.311 0.000 1.102 156 M CB 0.092 32.813 32.600 0.202 0.000 1.336 156 M HN 0.826 nan 8.290 nan 0.000 0.404 157 S N -1.582 114.190 115.700 0.121 0.000 2.549 157 S HA 0.502 4.974 4.470 0.002 0.000 0.280 157 S C -0.675 173.981 174.600 0.092 0.000 1.109 157 S CA -0.796 57.377 58.200 -0.047 0.000 0.905 157 S CB 1.662 64.847 63.200 -0.025 0.000 1.081 157 S HN 0.445 nan 8.310 nan 0.000 0.477 158 F N -1.149 118.827 119.950 0.043 0.000 3.021 158 F HA 0.511 5.039 4.527 0.002 0.000 0.376 158 F C 0.218 176.048 175.800 0.051 0.000 1.075 158 F CA -0.404 57.621 58.000 0.041 0.000 1.073 158 F CB -0.468 38.552 39.000 0.034 0.000 1.243 158 F HN 0.580 nan 8.300 nan 0.000 0.540 159 T N 1.524 116.130 114.554 0.087 0.000 0.541 159 T HA -0.191 4.160 4.350 0.002 0.000 0.774 159 T C 0.792 175.628 174.700 0.227 0.000 0.992 159 T CA 0.759 62.928 62.100 0.115 0.000 4.077 159 T CB -0.185 68.748 68.868 0.109 0.000 2.303 159 T HN 0.642 nan 8.240 nan 0.000 0.398 160 E N 1.528 121.845 120.200 0.194 0.000 2.153 160 E HA -0.142 4.209 4.350 0.002 0.000 0.194 160 E C 2.203 178.923 176.600 0.201 0.000 0.988 160 E CA 1.142 57.719 56.400 0.295 0.000 0.811 160 E CB -0.012 29.846 29.700 0.264 0.000 0.746 160 E HN 0.454 nan 8.360 nan 0.000 0.466 161 K N 0.488 120.959 120.400 0.117 0.000 2.057 161 K HA -0.127 4.194 4.320 0.002 0.000 0.207 161 K C 2.007 178.671 176.600 0.108 0.000 1.049 161 K CA 1.526 57.855 56.287 0.071 0.000 0.931 161 K CB -0.008 32.521 32.500 0.049 0.000 0.714 161 K HN 0.080 nan 8.250 nan 0.000 0.440 162 T N 0.708 115.353 114.554 0.151 0.000 2.777 162 T HA -0.145 4.206 4.350 0.002 0.000 0.266 162 T C 1.710 176.521 174.700 0.184 0.000 1.040 162 T CA 1.409 63.595 62.100 0.144 0.000 1.141 162 T CB -0.098 68.865 68.868 0.158 0.000 0.868 162 T HN 0.419 nan 8.240 nan 0.000 0.444 163 E N 0.933 121.318 120.200 0.309 0.000 2.047 163 E HA -0.053 4.298 4.350 0.002 0.000 0.191 163 E C 2.473 179.290 176.600 0.361 0.000 0.987 163 E CA 0.846 57.467 56.400 0.367 0.000 0.799 163 E CB -0.212 29.836 29.700 0.580 0.000 0.752 163 E HN 0.448 nan 8.360 nan 0.000 0.449 164 A N 1.070 124.088 122.820 0.330 0.000 1.908 164 A HA -0.252 4.069 4.320 0.002 0.000 0.218 164 A C 1.936 179.583 177.584 0.105 0.000 1.181 164 A CA 1.757 53.906 52.037 0.187 0.000 0.627 164 A CB -0.573 18.385 19.000 -0.071 0.000 0.818 164 A HN 0.328 nan 8.150 nan 0.000 0.445 165 E N -1.399 118.852 120.200 0.086 0.000 2.058 165 E HA -0.205 4.146 4.350 0.002 0.000 0.194 165 E C 1.758 178.383 176.600 0.042 0.000 0.997 165 E CA 1.432 57.861 56.400 0.048 0.000 0.801 165 E CB -0.296 29.431 29.700 0.046 0.000 0.746 165 E HN 0.695 nan 8.360 nan 0.000 0.450 166 F N 1.325 121.246 119.950 -0.048 0.000 2.069 166 F HA -0.231 4.298 4.527 0.002 0.000 0.298 166 F C 1.879 177.628 175.800 -0.085 0.000 1.113 166 F CA 1.100 59.034 58.000 -0.111 0.000 1.214 166 F CB -0.359 38.505 39.000 -0.226 0.000 0.978 166 F HN -0.015 nan 8.300 nan 0.000 0.474 167 L N 0.292 121.290 121.223 -0.375 0.000 2.079 167 L HA -0.197 4.144 4.340 0.002 0.000 0.210 167 L C 2.494 179.262 176.870 -0.170 0.000 1.081 167 L CA 1.469 56.096 54.840 -0.354 0.000 0.752 167 L CB -1.529 40.555 42.059 0.042 0.000 0.896 167 L HN 0.269 nan 8.230 nan 0.000 0.433 168 L N -1.819 119.374 121.223 -0.050 0.000 2.017 168 L HA -0.225 4.116 4.340 0.002 0.000 0.208 168 L C 2.444 179.285 176.870 -0.049 0.000 1.073 168 L CA 0.816 55.668 54.840 0.019 0.000 0.745 168 L CB -0.494 41.574 42.059 0.015 0.000 0.894 168 L HN 0.051 nan 8.230 nan 0.000 0.432 169 V N -0.262 119.581 119.914 -0.118 0.000 2.307 169 V HA -0.272 3.849 4.120 0.002 0.000 0.245 169 V C 2.677 178.690 176.094 -0.135 0.000 1.045 169 V CA 1.790 64.016 62.300 -0.123 0.000 1.024 169 V CB -0.897 30.862 31.823 -0.108 0.000 0.651 169 V HN 0.481 nan 8.190 nan 0.000 0.449 170 A N -0.049 122.603 122.820 -0.281 0.000 1.873 170 A HA -0.155 4.167 4.320 0.002 0.000 0.215 170 A C 2.190 179.707 177.584 -0.112 0.000 1.186 170 A CA 1.872 53.752 52.037 -0.260 0.000 0.616 170 A CB -0.557 18.076 19.000 -0.612 0.000 0.823 170 A HN 0.483 nan 8.150 nan 0.000 0.442 171 I N -0.521 119.989 120.570 -0.099 0.000 2.226 171 I HA -0.319 3.852 4.170 0.002 0.000 0.245 171 I C 2.789 178.925 176.117 0.033 0.000 1.100 171 I CA 1.568 62.851 61.300 -0.029 0.000 1.374 171 I CB -0.379 37.603 38.000 -0.029 0.000 1.057 171 I HN 0.454 nan 8.210 nan 0.000 0.413 172 Q N -0.127 119.709 119.800 0.059 0.000 2.172 172 Q HA -0.101 4.240 4.340 0.002 0.000 0.200 172 Q C 2.192 178.251 176.000 0.097 0.000 0.964 172 Q CA 1.232 57.084 55.803 0.081 0.000 0.855 172 Q CB 0.015 28.773 28.738 0.033 0.000 0.918 172 Q HN 0.541 nan 8.270 nan 0.000 0.444 173 M N -0.754 118.901 119.600 0.092 0.000 2.541 173 M HA -0.034 4.447 4.480 0.002 0.000 0.252 173 M C 1.387 177.821 176.300 0.224 0.000 1.125 173 M CA 0.514 55.923 55.300 0.182 0.000 1.091 173 M CB 0.633 33.328 32.600 0.159 0.000 1.420 173 M HN 0.032 nan 8.290 nan 0.000 0.486 174 V N -1.872 118.126 119.914 0.140 0.000 3.050 174 V HA 0.024 4.145 4.120 0.002 0.000 0.223 174 V C 2.010 178.114 176.094 0.016 0.000 1.162 174 V CA 0.910 63.292 62.300 0.136 0.000 1.247 174 V CB -0.093 31.836 31.823 0.177 0.000 1.125 174 V HN 0.213 nan 8.190 nan 0.000 0.508 175 S N 0.317 116.013 115.700 -0.006 0.000 2.348 175 S HA -0.186 4.285 4.470 0.002 0.000 0.221 175 S C 1.900 176.429 174.600 -0.118 0.000 1.033 175 S CA 1.637 59.789 58.200 -0.079 0.000 1.010 175 S CB -0.293 62.847 63.200 -0.100 0.000 0.891 175 S HN 0.550 nan 8.310 nan 0.000 0.442 176 E N 1.597 121.776 120.200 -0.035 0.000 2.072 176 E HA 0.003 4.354 4.350 0.002 0.000 0.191 176 E C 2.356 179.013 176.600 0.095 0.000 0.985 176 E CA 1.032 57.453 56.400 0.034 0.000 0.801 176 E CB -0.590 29.195 29.700 0.141 0.000 0.750 176 E HN 0.491 nan 8.360 nan 0.000 0.452 177 A N 1.530 124.405 122.820 0.093 0.000 1.972 177 A HA -0.072 4.249 4.320 0.002 0.000 0.219 177 A C 2.392 179.961 177.584 -0.024 0.000 1.169 177 A CA 1.930 54.028 52.037 0.101 0.000 0.635 177 A CB -0.456 18.640 19.000 0.160 0.000 0.810 177 A HN 0.259 nan 8.150 nan 0.000 0.446 178 A N -0.275 122.471 122.820 -0.124 0.000 1.968 178 A HA -0.087 4.235 4.320 0.002 0.000 0.217 178 A C 2.239 179.705 177.584 -0.197 0.000 1.169 178 A CA 1.262 53.182 52.037 -0.194 0.000 0.638 178 A CB -0.360 18.505 19.000 -0.225 0.000 0.812 178 A HN 0.557 nan 8.150 nan 0.000 0.446 179 R N -1.653 118.664 120.500 -0.306 0.000 2.062 179 R HA 0.020 4.362 4.340 0.002 0.000 0.229 179 R C -0.514 175.422 176.300 -0.607 0.000 1.128 179 R CA 0.740 56.502 56.100 -0.564 0.000 0.960 179 R CB -0.182 29.443 30.300 -1.125 0.000 0.855 179 R HN 0.476 nan 8.270 nan 0.000 0.432 180 F N 0.865 120.806 119.950 -0.016 0.000 2.375 180 F HA 0.266 4.794 4.527 0.002 0.000 0.361 180 F C 1.060 176.912 175.800 0.087 0.000 1.117 180 F CA -0.903 57.144 58.000 0.078 0.000 1.037 180 F CB 1.580 40.660 39.000 0.133 0.000 1.192 180 F HN -0.334 nan 8.300 nan 0.000 0.452 181 K N 2.218 122.763 120.400 0.242 0.000 2.113 181 K HA -0.258 4.063 4.320 0.002 0.000 0.208 181 K C 1.893 178.615 176.600 0.202 0.000 1.047 181 K CA 1.627 58.016 56.287 0.169 0.000 0.928 181 K CB -0.579 32.009 32.500 0.147 0.000 0.716 181 K HN 0.680 nan 8.250 nan 0.000 0.446 182 Y N 0.552 120.962 120.300 0.183 0.000 2.128 182 Y HA -0.207 4.345 4.550 0.002 0.000 0.284 182 Y C 1.678 177.642 175.900 0.106 0.000 1.154 182 Y CA 2.058 60.233 58.100 0.124 0.000 1.149 182 Y CB -0.108 38.415 38.460 0.105 0.000 0.976 182 Y HN 0.023 nan 8.280 nan 0.000 0.505 183 I N 0.071 120.766 120.570 0.208 0.000 2.252 183 I HA -0.279 3.892 4.170 0.002 0.000 0.245 183 I C 2.499 178.675 176.117 0.099 0.000 1.102 183 I CA 1.749 63.127 61.300 0.131 0.000 1.385 183 I CB -0.629 37.517 38.000 0.244 0.000 1.064 183 I HN 0.337 nan 8.210 nan 0.000 0.414 184 E N 1.660 121.943 120.200 0.139 0.000 2.086 184 E HA -0.292 4.059 4.350 0.002 0.000 0.200 184 E C 1.928 178.601 176.600 0.121 0.000 1.012 184 E CA 1.694 58.200 56.400 0.177 0.000 0.812 184 E CB -0.094 29.657 29.700 0.085 0.000 0.743 184 E HN 0.495 nan 8.360 nan 0.000 0.453 185 N N -0.247 118.450 118.700 -0.005 0.000 2.166 185 N HA -0.146 4.595 4.740 0.002 0.000 0.186 185 N C 1.897 177.288 175.510 -0.198 0.000 1.019 185 N CA 0.848 53.842 53.050 -0.093 0.000 0.856 185 N CB -0.057 38.348 38.487 -0.136 0.000 0.993 185 N HN 0.272 nan 8.380 nan 0.000 0.426 186 Q N 0.677 120.291 119.800 -0.310 0.000 2.167 186 Q HA -0.036 4.306 4.340 0.002 0.000 0.202 186 Q C 2.225 177.894 176.000 -0.552 0.000 0.970 186 Q CA 0.650 56.181 55.803 -0.453 0.000 0.855 186 Q CB -0.216 28.267 28.738 -0.424 0.000 0.911 186 Q HN 0.242 nan 8.270 nan 0.000 0.438 187 V N 0.734 120.510 119.914 -0.229 0.000 2.379 187 V HA -0.213 3.909 4.120 0.002 0.000 0.245 187 V C 2.193 178.289 176.094 0.004 0.000 1.044 187 V CA 1.544 63.790 62.300 -0.090 0.000 1.036 187 V CB -0.303 31.575 31.823 0.093 0.000 0.664 187 V HN 0.276 nan 8.190 nan 0.000 0.453 188 K N -0.128 120.304 120.400 0.054 0.000 2.026 188 K HA -0.154 4.167 4.320 0.002 0.000 0.208 188 K C 2.206 178.811 176.600 0.009 0.000 1.048 188 K CA 1.936 58.269 56.287 0.076 0.000 0.929 188 K CB -0.518 32.002 32.500 0.033 0.000 0.713 188 K HN 0.375 nan 8.250 nan 0.000 0.439 189 T N 1.322 115.817 114.554 -0.097 0.000 2.849 189 T HA -0.075 4.277 4.350 0.002 0.000 0.270 189 T C 0.968 175.602 174.700 -0.110 0.000 1.066 189 T CA 1.075 63.105 62.100 -0.117 0.000 1.130 189 T CB -0.092 68.669 68.868 -0.178 0.000 0.864 189 T HN 0.217 nan 8.240 nan 0.000 0.481 190 N N -0.031 118.572 118.700 -0.163 0.000 2.282 190 N HA 0.177 4.918 4.740 0.002 0.000 0.240 190 N C 0.508 176.018 175.510 0.001 0.000 1.182 190 N CA -0.165 52.808 53.050 -0.129 0.000 0.874 190 N CB 0.165 38.461 38.487 -0.319 0.000 1.126 190 N HN 0.247 nan 8.380 nan 0.000 0.516 191 F N 2.194 122.087 119.950 -0.094 0.000 2.373 191 F HA -0.057 4.471 4.527 0.002 0.000 0.300 191 F C 1.134 176.919 175.800 -0.025 0.000 1.080 191 F CA 1.152 59.114 58.000 -0.063 0.000 1.417 191 F CB 0.221 39.187 39.000 -0.057 0.000 1.070 191 F HN 0.036 nan 8.300 nan 0.000 0.546 192 N N 0.576 119.308 118.700 0.054 0.000 2.238 192 N HA 0.108 4.849 4.740 0.002 0.000 0.222 192 N C -0.451 175.047 175.510 -0.019 0.000 1.133 192 N CA 0.040 53.094 53.050 0.007 0.000 0.854 192 N CB 0.351 38.873 38.487 0.058 0.000 1.041 192 N HN 0.408 nan 8.380 nan 0.000 0.510 193 R N -1.604 118.885 120.500 -0.018 0.000 2.692 193 R HA 0.695 5.037 4.340 0.002 0.000 0.269 193 R C -1.338 174.991 176.300 0.049 0.000 1.030 193 R CA -0.892 55.212 56.100 0.008 0.000 0.882 193 R CB 0.702 31.017 30.300 0.026 0.000 1.250 193 R HN -0.144 nan 8.270 nan 0.000 0.465 194 A N 1.564 124.403 122.820 0.032 0.000 2.407 194 A HA 0.542 4.864 4.320 0.002 0.000 0.248 194 A C -0.466 177.195 177.584 0.130 0.000 1.082 194 A CA -0.269 51.782 52.037 0.024 0.000 0.785 194 A CB -0.138 18.842 19.000 -0.032 0.000 1.020 194 A HN 0.582 nan 8.150 nan 0.000 0.489 195 F N 0.153 120.069 119.950 -0.057 0.000 2.620 195 F HA 0.634 5.162 4.527 0.002 0.000 0.320 195 F C -0.605 175.170 175.800 -0.042 0.000 1.069 195 F CA -1.542 56.431 58.000 -0.045 0.000 0.953 195 F CB 1.384 40.357 39.000 -0.045 0.000 1.322 195 F HN 0.428 nan 8.300 nan 0.000 0.479 196 N N 1.713 120.422 118.700 0.016 0.000 2.400 196 N HA 0.379 5.120 4.740 0.002 0.000 0.288 196 N C -2.861 172.667 175.510 0.030 0.000 1.024 196 N CA -1.339 51.662 53.050 -0.081 0.000 0.894 196 N CB 1.764 40.238 38.487 -0.022 0.000 1.173 196 N HN 0.340 nan 8.380 nan 0.000 0.487 197 P HA -0.022 nan 4.420 nan 0.000 0.260 197 P C -0.286 177.061 177.300 0.077 0.000 1.185 197 P CA -0.021 63.111 63.100 0.055 0.000 0.763 197 P CB 0.191 31.861 31.700 -0.050 0.000 0.776 198 N N 4.611 123.389 118.700 0.129 0.000 2.424 198 N HA 0.152 4.894 4.740 0.002 0.000 0.257 198 N C -1.946 173.594 175.510 0.050 0.000 1.250 198 N CA -1.996 51.104 53.050 0.084 0.000 0.946 198 N CB -0.638 37.910 38.487 0.102 0.000 1.175 198 N HN 0.078 nan 8.380 nan 0.000 0.477 199 P HA -0.237 nan 4.420 nan 0.000 0.216 199 P C 1.086 178.380 177.300 -0.010 0.000 1.154 199 P CA 2.015 65.115 63.100 0.000 0.000 0.865 199 P CB 0.129 31.828 31.700 -0.001 0.000 0.789 200 K N 0.052 120.442 120.400 -0.017 0.000 2.097 200 K HA -0.124 4.197 4.320 0.002 0.000 0.206 200 K C 1.849 178.394 176.600 -0.091 0.000 1.049 200 K CA 1.604 57.835 56.287 -0.094 0.000 0.933 200 K CB -0.508 31.837 32.500 -0.259 0.000 0.717 200 K HN 0.053 nan 8.250 nan 0.000 0.442 201 V N -0.523 119.423 119.914 0.053 0.000 2.307 201 V HA -0.185 3.936 4.120 0.002 0.000 0.245 201 V C 2.067 178.130 176.094 -0.052 0.000 1.045 201 V CA 1.435 63.771 62.300 0.060 0.000 1.024 201 V CB -0.699 31.226 31.823 0.170 0.000 0.651 201 V HN 0.228 nan 8.190 nan 0.000 0.449 202 L N 0.727 121.921 121.223 -0.048 0.000 2.141 202 L HA -0.080 4.261 4.340 0.002 0.000 0.209 202 L C 2.640 179.472 176.870 -0.065 0.000 1.094 202 L CA 2.205 56.992 54.840 -0.088 0.000 0.763 202 L CB -0.980 41.024 42.059 -0.091 0.000 0.908 202 L HN 0.510 nan 8.230 nan 0.000 0.437 203 N N 0.509 119.174 118.700 -0.057 0.000 2.135 203 N HA -0.173 4.568 4.740 0.002 0.000 0.186 203 N C 1.782 177.256 175.510 -0.059 0.000 1.027 203 N CA 0.879 53.908 53.050 -0.035 0.000 0.849 203 N CB -0.046 38.429 38.487 -0.020 0.000 1.002 203 N HN -0.022 nan 8.380 nan 0.000 0.425 204 L N 1.423 122.538 121.223 -0.181 0.000 2.051 204 L HA -0.204 4.137 4.340 0.002 0.000 0.214 204 L C 2.271 178.982 176.870 -0.264 0.000 1.076 204 L CA 1.659 56.256 54.840 -0.405 0.000 0.758 204 L CB -1.101 40.460 42.059 -0.831 0.000 0.890 204 L HN 0.374 nan 8.230 nan 0.000 0.433 205 Q N -0.790 118.934 119.800 -0.126 0.000 1.985 205 Q HA -0.267 4.074 4.340 0.002 0.000 0.207 205 Q C 2.059 178.219 176.000 0.265 0.000 0.996 205 Q CA 2.198 58.090 55.803 0.148 0.000 0.851 205 Q CB -0.307 28.495 28.738 0.105 0.000 0.921 205 Q HN 0.575 nan 8.270 nan 0.000 0.418 206 E N -0.234 120.072 120.200 0.177 0.000 2.268 206 E HA -0.116 4.235 4.350 0.002 0.000 0.195 206 E C 1.504 178.222 176.600 0.197 0.000 0.995 206 E CA 1.429 57.944 56.400 0.192 0.000 0.836 206 E CB 0.058 29.829 29.700 0.119 0.000 0.763 206 E HN 0.452 nan 8.360 nan 0.000 0.491 207 T N -2.816 111.853 114.554 0.192 0.000 3.105 207 T HA -0.012 4.339 4.350 0.002 0.000 0.253 207 T C 1.027 175.905 174.700 0.296 0.000 1.047 207 T CA -0.584 61.625 62.100 0.183 0.000 0.944 207 T CB -0.190 68.736 68.868 0.097 0.000 1.016 207 T HN 0.267 nan 8.240 nan 0.000 0.544 208 W N 2.835 124.286 121.300 0.252 0.000 2.325 208 W HA -0.032 4.629 4.660 0.002 0.000 0.299 208 W C 2.085 178.695 176.519 0.152 0.000 1.215 208 W CA 1.540 59.066 57.345 0.302 0.000 1.244 208 W CB -0.742 28.933 29.460 0.359 0.000 1.140 208 W HN 0.328 nan 8.180 nan 0.000 0.523 209 G N 0.119 108.951 108.800 0.052 0.000 2.421 209 G HA2 -0.322 3.640 3.960 0.002 0.000 0.216 209 G HA3 -0.322 3.640 3.960 0.002 0.000 0.216 209 G C 1.620 176.437 174.900 -0.138 0.000 1.171 209 G CA 1.206 46.202 45.100 -0.173 0.000 0.775 209 G HN 0.308 nan 8.290 nan 0.000 0.543 210 K N 0.091 120.474 120.400 -0.030 0.000 2.097 210 K HA 0.023 4.344 4.320 0.002 0.000 0.205 210 K C 2.541 179.122 176.600 -0.032 0.000 1.050 210 K CA 0.821 57.093 56.287 -0.025 0.000 0.938 210 K CB -0.243 32.261 32.500 0.006 0.000 0.718 210 K HN 0.377 nan 8.250 nan 0.000 0.442 211 I N 0.823 121.393 120.570 0.001 0.000 2.163 211 I HA -0.290 3.881 4.170 0.002 0.000 0.243 211 I C 2.241 178.331 176.117 -0.045 0.000 1.085 211 I CA 1.225 62.533 61.300 0.013 0.000 1.347 211 I CB -0.235 37.847 38.000 0.137 0.000 1.044 211 I HN 0.113 nan 8.210 nan 0.000 0.408 212 S N -0.066 115.539 115.700 -0.159 0.000 2.382 212 S HA -0.169 4.302 4.470 0.002 0.000 0.228 212 S C 2.052 176.574 174.600 -0.129 0.000 1.027 212 S CA 1.873 59.947 58.200 -0.210 0.000 0.991 212 S CB -0.363 62.558 63.200 -0.464 0.000 0.823 212 S HN 0.459 nan 8.310 nan 0.000 0.469 213 T N 2.295 116.772 114.554 -0.127 0.000 2.737 213 T HA -0.003 4.348 4.350 0.002 0.000 0.265 213 T C 2.197 176.896 174.700 -0.001 0.000 1.038 213 T CA 1.192 63.247 62.100 -0.075 0.000 1.144 213 T CB -0.529 68.290 68.868 -0.083 0.000 0.866 213 T HN 0.451 nan 8.240 nan 0.000 0.434 214 A N 1.144 123.954 122.820 -0.017 0.000 1.892 214 A HA -0.096 4.225 4.320 0.002 0.000 0.218 214 A C 2.269 179.862 177.584 0.014 0.000 1.188 214 A CA 1.542 53.573 52.037 -0.010 0.000 0.631 214 A CB -0.848 18.132 19.000 -0.033 0.000 0.822 214 A HN 0.541 nan 8.150 nan 0.000 0.447 215 I N -1.895 118.695 120.570 0.033 0.000 2.202 215 I HA -0.225 3.946 4.170 0.002 0.000 0.242 215 I C 2.490 178.714 176.117 0.179 0.000 1.091 215 I CA 1.691 63.040 61.300 0.082 0.000 1.368 215 I CB -0.505 37.543 38.000 0.079 0.000 1.058 215 I HN 0.533 nan 8.210 nan 0.000 0.410 216 H N 1.415 120.501 119.070 0.028 0.000 2.319 216 H HA -0.225 4.332 4.556 0.002 0.000 0.297 216 H C 1.557 176.891 175.328 0.010 0.000 1.097 216 H CA 2.178 58.224 56.048 -0.004 0.000 1.285 216 H CB -0.060 29.652 29.762 -0.082 0.000 1.368 216 H HN 0.244 nan 8.280 nan 0.000 0.495 217 D N 0.196 120.624 120.400 0.046 0.000 2.347 217 D HA 0.105 4.746 4.640 0.002 0.000 0.213 217 D C 0.450 176.757 176.300 0.012 0.000 0.985 217 D CA 0.769 54.763 54.000 -0.010 0.000 0.879 217 D CB -0.450 40.363 40.800 0.021 0.000 0.919 217 D HN 0.464 nan 8.370 nan 0.000 0.526 218 A N 1.556 124.419 122.820 0.071 0.000 2.545 218 A HA 0.047 4.368 4.320 0.002 0.000 0.253 218 A C 0.646 178.321 177.584 0.151 0.000 1.074 218 A CA 0.188 52.276 52.037 0.085 0.000 0.760 218 A CB 0.279 19.303 19.000 0.039 0.000 1.005 218 A HN -0.175 nan 8.150 nan 0.000 0.506 219 K N 2.275 122.721 120.400 0.077 0.000 2.143 219 K HA 0.154 4.475 4.320 0.002 0.000 0.272 219 K C 0.162 176.824 176.600 0.102 0.000 1.001 219 K CA -0.606 55.725 56.287 0.074 0.000 0.915 219 K CB 0.794 33.307 32.500 0.022 0.000 1.047 219 K HN 0.752 nan 8.250 nan 0.000 0.458 220 N N 0.965 119.739 118.700 0.122 0.000 2.693 220 N HA -0.271 4.470 4.740 0.002 0.000 0.250 220 N C 0.739 176.307 175.510 0.095 0.000 1.033 220 N CA 1.435 54.551 53.050 0.110 0.000 0.747 220 N CB -0.967 37.549 38.487 0.048 0.000 0.964 220 N HN 1.007 nan 8.380 nan 0.000 0.540 221 G N -2.967 105.901 108.800 0.113 0.000 2.284 221 G HA2 -0.304 3.657 3.960 0.002 0.000 0.247 221 G HA3 -0.304 3.657 3.960 0.002 0.000 0.247 221 G C 0.131 174.914 174.900 -0.195 0.000 1.012 221 G CA 0.228 45.214 45.100 -0.190 0.000 0.618 221 G HN 0.734 nan 8.290 nan 0.000 0.521 222 V N 2.192 122.059 119.914 -0.077 0.000 2.432 222 V HA 0.661 4.782 4.120 0.002 0.000 0.275 222 V C 0.913 176.969 176.094 -0.062 0.000 1.043 222 V CA -0.989 61.269 62.300 -0.070 0.000 0.925 222 V CB 1.060 32.860 31.823 -0.038 0.000 0.985 222 V HN 0.390 nan 8.190 nan 0.000 0.466 223 L N 9.239 130.414 121.223 -0.080 0.000 2.483 223 L HA 0.242 4.583 4.340 0.002 0.000 0.275 223 L C -1.155 175.690 176.870 -0.041 0.000 1.220 223 L CA -0.433 54.369 54.840 -0.063 0.000 0.833 223 L CB 0.065 42.074 42.059 -0.083 0.000 1.102 223 L HN 0.527 nan 8.230 nan 0.000 0.490 224 P HA -0.076 nan 4.420 nan 0.000 0.219 224 P C -1.218 176.065 177.300 -0.028 0.000 1.150 224 P CA 1.064 64.149 63.100 -0.024 0.000 0.814 224 P CB 0.266 31.955 31.700 -0.018 0.000 0.787 225 K N -2.340 118.039 120.400 -0.035 0.000 2.579 225 K HA 0.350 4.671 4.320 0.002 0.000 0.257 225 K C -3.089 173.482 176.600 -0.049 0.000 0.950 225 K CA -1.814 54.451 56.287 -0.037 0.000 0.862 225 K CB -0.139 32.343 32.500 -0.029 0.000 1.317 225 K HN -0.275 nan 8.250 nan 0.000 0.436 226 P HA -0.110 nan 4.420 nan 0.000 0.263 226 P C -0.827 176.420 177.300 -0.088 0.000 1.168 226 P CA -0.339 62.715 63.100 -0.077 0.000 0.759 226 P CB 0.510 32.169 31.700 -0.068 0.000 0.782 227 L N 3.215 124.361 121.223 -0.127 0.000 2.260 227 L HA 0.226 4.567 4.340 0.002 0.000 0.289 227 L C 0.272 177.040 176.870 -0.168 0.000 1.057 227 L CA -0.027 54.730 54.840 -0.140 0.000 0.811 227 L CB 0.206 42.167 42.059 -0.162 0.000 1.184 227 L HN 0.302 nan 8.230 nan 0.000 0.429 228 E N 4.674 124.806 120.200 -0.113 0.000 2.174 228 E HA 0.472 4.823 4.350 0.002 0.000 0.282 228 E C -0.958 175.592 176.600 -0.084 0.000 0.992 228 E CA -0.480 55.861 56.400 -0.097 0.000 0.803 228 E CB 1.494 31.166 29.700 -0.047 0.000 1.090 228 E HN 0.362 nan 8.360 nan 0.000 0.396 229 L N 2.315 123.484 121.223 -0.090 0.000 2.250 229 L HA 0.552 4.893 4.340 0.002 0.000 0.252 229 L C -1.040 175.900 176.870 0.116 0.000 1.054 229 L CA -1.108 53.717 54.840 -0.025 0.000 0.856 229 L CB 2.160 44.115 42.059 -0.173 0.000 1.443 229 L HN 0.276 nan 8.230 nan 0.000 0.427 230 V N 1.230 121.239 119.914 0.157 0.000 2.540 230 V HA 0.424 4.545 4.120 0.002 0.000 0.302 230 V C -0.883 175.302 176.094 0.151 0.000 1.035 230 V CA -0.922 61.461 62.300 0.138 0.000 0.873 230 V CB 1.741 33.598 31.823 0.056 0.000 0.992 230 V HN 0.848 nan 8.190 nan 0.000 0.428 231 D N 4.112 124.554 120.400 0.069 0.000 2.451 231 D HA 0.355 4.996 4.640 0.002 0.000 0.259 231 D C 1.268 177.504 176.300 -0.107 0.000 1.201 231 D CA -0.059 53.860 54.000 -0.135 0.000 1.028 231 D CB 1.550 42.158 40.800 -0.320 0.000 1.095 231 D HN 0.485 nan 8.370 nan 0.000 0.539 232 A N 0.157 122.893 122.820 -0.139 0.000 2.084 232 A HA -0.201 4.120 4.320 0.002 0.000 0.221 232 A C 2.048 179.620 177.584 -0.021 0.000 1.161 232 A CA 2.527 54.541 52.037 -0.038 0.000 0.653 232 A CB -0.977 18.030 19.000 0.011 0.000 0.802 232 A HN 0.637 nan 8.150 nan 0.000 0.457 233 S N -2.775 112.901 115.700 -0.041 0.000 2.406 233 S HA 0.382 4.853 4.470 0.002 0.000 0.224 233 S C 1.565 176.156 174.600 -0.014 0.000 1.030 233 S CA 1.225 59.410 58.200 -0.026 0.000 0.958 233 S CB -0.027 63.153 63.200 -0.034 0.000 0.811 233 S HN 1.702 nan 8.310 nan 0.000 0.489 234 G N 0.786 109.578 108.800 -0.013 0.000 2.624 234 G HA2 0.122 4.083 3.960 0.002 0.000 0.190 234 G HA3 0.122 4.083 3.960 0.002 0.000 0.190 234 G C 0.217 175.123 174.900 0.009 0.000 1.008 234 G CA -0.193 44.907 45.100 -0.001 0.000 0.731 234 G HN 1.016 nan 8.290 nan 0.000 0.478 235 A N 0.773 123.596 122.820 0.006 0.000 2.445 235 A HA 0.582 4.903 4.320 0.002 0.000 0.242 235 A C 0.645 178.265 177.584 0.060 0.000 1.075 235 A CA 0.732 52.783 52.037 0.023 0.000 0.777 235 A CB 0.297 19.304 19.000 0.012 0.000 1.013 235 A HN 0.494 nan 8.150 nan 0.000 0.493 236 K N -0.058 120.383 120.400 0.068 0.000 2.355 236 K HA 0.190 4.511 4.320 0.002 0.000 0.270 236 K C -0.982 175.726 176.600 0.179 0.000 1.003 236 K CA 0.210 56.554 56.287 0.096 0.000 0.957 236 K CB 0.380 32.915 32.500 0.059 0.000 0.939 236 K HN 0.679 nan 8.250 nan 0.000 0.482 237 W N 5.022 126.304 121.300 -0.030 0.000 2.998 237 W HA 0.432 5.093 4.660 0.002 0.000 0.335 237 W C -1.999 174.504 176.519 -0.027 0.000 1.110 237 W CA -1.046 56.280 57.345 -0.032 0.000 1.230 237 W CB 0.634 30.065 29.460 -0.048 0.000 1.405 237 W HN 0.325 nan 8.180 nan 0.000 0.493 238 I N 6.987 127.515 120.570 -0.071 0.000 2.382 238 I HA 0.317 4.488 4.170 0.002 0.000 0.285 238 I C 0.067 176.006 176.117 -0.297 0.000 1.007 238 I CA -0.881 60.316 61.300 -0.172 0.000 1.142 238 I CB 1.351 39.320 38.000 -0.052 0.000 1.289 238 I HN 0.253 nan 8.210 nan 0.000 0.453 239 V N 4.829 124.493 119.914 -0.418 0.000 2.532 239 V HA 0.531 4.652 4.120 0.002 0.000 0.295 239 V C 0.350 176.323 176.094 -0.202 0.000 1.041 239 V CA -0.459 61.630 62.300 -0.352 0.000 0.926 239 V CB 1.757 33.272 31.823 -0.514 0.000 0.992 239 V HN 0.710 nan 8.190 nan 0.000 0.457 240 L N 1.622 122.762 121.223 -0.138 0.000 2.577 240 L HA 0.453 4.795 4.340 0.002 0.000 0.225 240 L C 1.161 177.971 176.870 -0.101 0.000 1.053 240 L CA 0.213 54.993 54.840 -0.101 0.000 0.866 240 L CB 0.271 42.289 42.059 -0.068 0.000 1.132 240 L HN 0.650 nan 8.230 nan 0.000 0.486 241 R N -1.024 119.413 120.500 -0.106 0.000 2.892 241 R HA 0.305 4.646 4.340 0.002 0.000 0.265 241 R C 0.997 177.206 176.300 -0.152 0.000 1.025 241 R CA -0.312 55.715 56.100 -0.122 0.000 0.982 241 R CB 1.726 31.971 30.300 -0.093 0.000 1.185 241 R HN -0.166 nan 8.270 nan 0.000 0.484 242 V N -2.105 117.668 119.914 -0.235 0.000 2.515 242 V HA -0.156 3.965 4.120 0.002 0.000 0.250 242 V C 1.154 177.159 176.094 -0.148 0.000 1.058 242 V CA 1.601 63.750 62.300 -0.252 0.000 1.064 242 V CB -0.342 31.161 31.823 -0.534 0.000 0.675 242 V HN 0.612 nan 8.190 nan 0.000 0.461 243 D N 0.718 121.047 120.400 -0.119 0.000 2.221 243 D HA -0.161 4.480 4.640 0.002 0.000 0.204 243 D C 2.198 178.503 176.300 0.008 0.000 0.982 243 D CA 1.681 55.656 54.000 -0.042 0.000 0.857 243 D CB -0.070 40.714 40.800 -0.027 0.000 0.934 243 D HN 0.697 nan 8.370 nan 0.000 0.475 244 E N -0.495 119.704 120.200 -0.003 0.000 2.072 244 E HA -0.102 4.249 4.350 0.002 0.000 0.190 244 E C 1.834 178.503 176.600 0.114 0.000 0.982 244 E CA 0.390 56.828 56.400 0.062 0.000 0.803 244 E CB 0.185 29.890 29.700 0.008 0.000 0.755 244 E HN 0.173 nan 8.360 nan 0.000 0.453 245 I N 0.631 121.214 120.570 0.022 0.000 3.265 245 I HA -0.041 4.130 4.170 0.002 0.000 0.282 245 I C 1.858 178.044 176.117 0.116 0.000 1.207 245 I CA 0.800 62.133 61.300 0.055 0.000 1.449 245 I CB 0.095 38.053 38.000 -0.070 0.000 1.121 245 I HN -0.166 nan 8.210 nan 0.000 0.442 246 K N 1.584 122.028 120.400 0.073 0.000 2.113 246 K HA -0.130 4.192 4.320 0.002 0.000 0.208 246 K C -0.654 176.017 176.600 0.117 0.000 1.047 246 K CA 1.806 58.143 56.287 0.084 0.000 0.928 246 K CB -1.044 31.482 32.500 0.043 0.000 0.716 246 K HN 0.291 nan 8.250 nan 0.000 0.446 247 P HA -0.158 nan 4.420 nan 0.000 0.216 247 P C 0.191 177.601 177.300 0.182 0.000 1.150 247 P CA 1.355 64.536 63.100 0.136 0.000 0.837 247 P CB -0.066 31.712 31.700 0.129 0.000 0.786 248 D N -0.638 119.904 120.400 0.236 0.000 2.347 248 D HA 0.029 4.670 4.640 0.002 0.000 0.215 248 D C 0.466 176.993 176.300 0.378 0.000 0.976 248 D CA 0.527 54.719 54.000 0.320 0.000 0.884 248 D CB 0.323 41.323 40.800 0.333 0.000 0.915 248 D HN 0.104 nan 8.370 nan 0.000 0.526 249 V N 0.971 121.051 119.914 0.276 0.000 2.409 249 V HA 0.470 4.591 4.120 0.002 0.000 0.291 249 V C 0.792 176.949 176.094 0.106 0.000 1.020 249 V CA -0.527 61.905 62.300 0.220 0.000 0.848 249 V CB 1.647 33.603 31.823 0.221 0.000 0.990 249 V HN -0.020 nan 8.190 nan 0.000 0.430 250 A N 5.271 128.110 122.820 0.032 0.000 2.063 250 A HA 0.539 4.860 4.320 0.002 0.000 0.211 250 A C 0.475 178.065 177.584 0.010 0.000 1.177 250 A CA 0.645 52.690 52.037 0.013 0.000 0.759 250 A CB 0.226 19.215 19.000 -0.019 0.000 0.857 250 A HN 0.612 nan 8.150 nan 0.000 0.468 251 L N 0.474 121.702 121.223 0.009 0.000 2.436 251 L HA 0.464 4.805 4.340 0.002 0.000 0.268 251 L C -1.138 175.870 176.870 0.230 0.000 0.974 251 L CA -0.472 54.424 54.840 0.093 0.000 0.826 251 L CB 2.215 44.325 42.059 0.085 0.000 1.291 251 L HN 0.122 nan 8.230 nan 0.000 0.406 252 L N 2.413 123.726 121.223 0.151 0.000 2.357 252 L HA 0.401 4.742 4.340 0.002 0.000 0.273 252 L C 0.277 177.132 176.870 -0.025 0.000 1.080 252 L CA -0.264 54.600 54.840 0.041 0.000 0.803 252 L CB 1.435 43.490 42.059 -0.006 0.000 1.174 252 L HN 0.645 nan 8.230 nan 0.000 0.443 253 N N 0.397 118.839 118.700 -0.429 0.000 2.513 253 N HA 0.057 4.798 4.740 0.002 0.000 0.274 253 N C -0.922 174.442 175.510 -0.243 0.000 1.189 253 N CA -0.611 52.131 53.050 -0.513 0.000 0.975 253 N CB 0.739 38.506 38.487 -1.200 0.000 1.157 253 N HN 0.404 nan 8.380 nan 0.000 0.465 254 Y N 2.624 122.795 120.300 -0.214 0.000 2.526 254 Y HA 0.217 4.768 4.550 0.002 0.000 0.330 254 Y C -0.736 175.015 175.900 -0.248 0.000 1.156 254 Y CA 0.150 58.135 58.100 -0.191 0.000 1.419 254 Y CB 0.377 38.761 38.460 -0.127 0.000 1.250 254 Y HN 0.121 nan 8.280 nan 0.000 0.540 255 V N 6.550 125.915 119.914 -0.915 0.000 2.567 255 V HA 0.407 4.528 4.120 0.002 0.000 0.298 255 V C 0.402 175.806 176.094 -1.150 0.000 1.047 255 V CA -0.735 61.073 62.300 -0.820 0.000 0.880 255 V CB 1.268 32.616 31.823 -0.792 0.000 1.009 255 V HN 1.072 nan 8.190 nan 0.000 0.429 256 G N 2.248 110.561 108.800 -0.811 0.000 2.636 256 G HA2 0.605 4.566 3.960 0.002 0.000 0.246 256 G HA3 0.605 4.566 3.960 0.002 0.000 0.246 256 G C 0.411 175.194 174.900 -0.195 0.000 1.216 256 G CA 0.661 45.452 45.100 -0.516 0.000 0.854 256 G HN 1.833 nan 8.290 nan 0.000 0.572 257 G N -1.040 107.748 108.800 -0.021 0.000 2.603 257 G HA2 0.343 4.304 3.960 0.002 0.000 0.686 257 G HA3 0.343 4.304 3.960 0.002 0.000 0.686 257 G C 0.020 174.995 174.900 0.125 0.000 1.286 257 G CA 0.063 45.222 45.100 0.097 0.000 0.871 257 G HN 1.818 nan 8.290 nan 0.000 0.568 258 S N -1.408 114.288 115.700 -0.006 0.000 2.632 258 S HA 0.816 5.287 4.470 0.002 0.000 0.267 258 S C 0.682 175.101 174.600 -0.302 0.000 1.276 258 S CA 0.320 58.468 58.200 -0.087 0.000 0.998 258 S CB 1.240 64.392 63.200 -0.081 0.000 0.953 258 S HN 2.460 nan 8.310 nan 0.000 0.547 259 c N -0.365 118.053 118.600 -0.304 0.000 3.311 259 c HA 0.555 5.126 4.570 0.002 0.000 0.325 259 c C -0.860 173.033 174.090 -0.328 0.000 1.352 259 c CA -0.918 55.157 56.329 -0.423 0.000 1.308 259 c CB 0.817 43.003 42.510 -0.540 0.000 1.619 259 c HN 0.931 nan 8.230 nan 0.000 0.469 260 Q N 1.335 120.860 119.800 -0.458 0.000 2.307 260 Q HA 0.235 4.576 4.340 0.002 0.000 0.261 260 Q C 1.048 176.723 176.000 -0.542 0.000 1.051 260 Q CA 0.427 55.920 55.803 -0.517 0.000 0.911 260 Q CB 1.244 29.551 28.738 -0.718 0.000 1.227 260 Q HN 0.915 nan 8.270 nan 0.000 0.418 261 T N 1.861 116.240 114.554 -0.292 0.000 2.544 261 T HA -0.152 4.199 4.350 0.002 0.000 0.264 261 T C 0.839 175.454 174.700 -0.140 0.000 1.096 261 T CA 1.970 63.965 62.100 -0.175 0.000 1.181 261 T CB -0.129 68.673 68.868 -0.109 0.000 0.864 261 T HN 0.805 nan 8.240 nan 0.000 0.415 262 T N 0.000 114.482 114.554 -0.120 0.000 3.816 262 T HA 0.000 4.351 4.350 0.002 0.000 0.228 262 T CA 0.000 62.078 62.100 -0.036 0.000 1.349 262 T CB 0.000 68.862 68.868 -0.011 0.000 0.612 262 T HN 0.000 nan 8.240 nan 0.000 0.658