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 1xad_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVAVLPGDG IGPEVTEAAL KVLRALDEAE GLGLAYEVFP FGGAAIDAFG DATA SEQUENCE EPFPEPTRKG VEEAEAVLLG SVGGPKWDQN PRELRPEKGL LSIRKQLDLF DATA SEQUENCE ANLRPVKVFE SLSDASPLKK EYIDNVDFVI VRELTGGIYF GEPRGMSEAE DATA SEQUENCE AWNTERYSKP EVERVARVAF EAARKRRKHV VSVDKANVLE VGEFWRKTVE DATA SEQUENCE EVGRGYPDVA LEHQYVDAMA MHLVRSPARF DVVVTGNIFG DILSDLASVL DATA SEQUENCE PGSLGLLPSA SLGRGTPVFE PVHGSAPDIA GKGIANPTAA ILSAAMMLEH DATA SEQUENCE AFGLVELARK VEDAVAKALL ETPPPDLGGS AGTEAFTATV LRHLA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.164 176.300 -0.227 0.000 1.140 1 M CA 0.000 54.935 55.300 -0.608 0.000 0.988 1 M CB 0.000 32.124 32.600 -0.793 0.000 1.302 2 K N 7.668 128.060 120.400 -0.014 0.000 2.264 2 K HA 0.562 nan 4.320 nan 0.000 0.277 2 K C -2.140 174.580 176.600 0.200 0.000 1.067 2 K CA -1.048 55.301 56.287 0.103 0.000 0.900 2 K CB 1.799 34.363 32.500 0.106 0.000 1.124 2 K HN 0.271 8.823 8.250 0.065 -0.263 0.469 3 V N 7.760 127.795 119.914 0.202 0.000 2.334 3 V HA 0.469 nan 4.120 nan 0.000 0.281 3 V C -1.451 174.779 176.094 0.226 0.000 1.016 3 V CA -1.661 60.771 62.300 0.220 0.000 0.832 3 V CB 1.279 33.214 31.823 0.187 0.000 0.999 3 V HN 0.389 8.695 8.190 0.193 0.000 0.439 4 A N 8.196 131.129 122.820 0.188 0.000 2.404 4 A HA 0.485 nan 4.320 nan 0.000 0.273 4 A C -1.377 176.341 177.584 0.223 0.000 1.144 4 A CA -0.511 51.674 52.037 0.248 0.000 0.806 4 A CB 0.678 19.680 19.000 0.004 0.000 1.080 4 A HN 0.603 8.836 8.150 0.138 0.000 0.509 5 V N 4.476 124.571 119.914 0.301 0.000 2.370 5 V HA 0.406 nan 4.120 nan 0.000 0.279 5 V C -1.342 174.866 176.094 0.190 0.000 1.029 5 V CA -0.462 61.943 62.300 0.176 0.000 0.870 5 V CB 1.077 32.971 31.823 0.119 0.000 0.984 5 V HN 0.650 9.097 8.190 0.428 0.000 0.451 6 L N 6.697 127.974 121.223 0.090 0.000 2.435 6 L HA 0.636 nan 4.340 nan 0.000 0.253 6 L C -1.634 175.293 176.870 0.095 0.000 1.087 6 L CA -2.970 51.920 54.840 0.083 0.000 0.950 6 L CB -0.052 41.915 42.059 -0.153 0.000 1.304 6 L HN 0.503 8.755 8.230 0.037 0.000 0.453 7 P HA -0.024 nan 4.420 nan 0.000 0.230 7 P C 0.183 177.565 177.300 0.136 0.000 1.158 7 P CA 0.695 63.860 63.100 0.108 0.000 0.769 7 P CB 0.371 32.129 31.700 0.098 0.000 0.807 8 G N -0.100 108.810 108.800 0.183 0.000 2.569 8 G HA2 -0.412 nan 3.960 nan 0.000 0.259 8 G HA3 -0.412 nan 3.960 nan 0.000 0.259 8 G C -0.944 174.031 174.900 0.125 0.000 1.263 8 G CA -0.131 45.082 45.100 0.188 0.000 0.928 8 G HN -0.238 8.146 8.290 0.206 0.030 0.572 9 D N 1.861 122.325 120.400 0.107 0.000 2.442 9 D HA 0.238 nan 4.640 nan 0.000 0.254 9 D C 0.534 176.910 176.300 0.126 0.000 1.069 9 D CA -0.023 54.045 54.000 0.113 0.000 1.017 9 D CB 2.036 42.910 40.800 0.123 0.000 1.172 9 D HN 0.313 8.635 8.370 0.112 0.116 0.561 10 G N 1.131 110.010 108.800 0.133 0.000 2.574 10 G HA2 -0.367 nan 3.960 nan 0.000 0.301 10 G HA3 -0.367 nan 3.960 nan 0.000 0.301 10 G C 0.825 175.774 174.900 0.082 0.000 1.166 10 G CA 1.361 46.524 45.100 0.105 0.000 0.971 10 G HN 0.144 8.524 8.290 0.151 0.000 0.542 11 I N -1.691 118.920 120.570 0.069 0.000 3.419 11 I HA 0.155 nan 4.170 nan 0.000 0.286 11 I C 1.585 177.756 176.117 0.090 0.000 1.268 11 I CA 0.446 61.780 61.300 0.058 0.000 1.414 11 I CB -0.348 37.660 38.000 0.014 0.000 1.074 11 I HN 0.243 8.385 8.210 0.068 0.108 0.457 12 G N 1.695 110.563 108.800 0.114 0.000 2.574 12 G HA2 -0.288 nan 3.960 nan 0.000 0.220 12 G HA3 -0.288 nan 3.960 nan 0.000 0.220 12 G C -1.436 173.522 174.900 0.096 0.000 1.173 12 G CA 3.359 48.531 45.100 0.120 0.000 0.772 12 G HN 0.302 8.614 8.290 0.115 0.047 0.585 13 P HA -0.276 nan 4.420 nan 0.000 0.214 13 P C 1.848 179.186 177.300 0.063 0.000 1.163 13 P CA 3.237 66.382 63.100 0.074 0.000 0.889 13 P CB -0.186 31.559 31.700 0.074 0.000 0.790 14 E N -2.488 117.749 120.200 0.061 0.000 2.017 14 E HA -0.293 nan 4.350 nan 0.000 0.193 14 E C 2.619 179.254 176.600 0.058 0.000 0.997 14 E CA 3.323 59.755 56.400 0.054 0.000 0.804 14 E CB -0.136 29.592 29.700 0.047 0.000 0.757 14 E HN -0.497 7.901 8.360 0.064 0.000 0.448 15 V N -5.531 114.426 119.914 0.073 0.000 2.871 15 V HA -0.061 nan 4.120 nan 0.000 0.256 15 V C 1.921 178.058 176.094 0.070 0.000 1.082 15 V CA 3.367 65.718 62.300 0.084 0.000 1.105 15 V CB -1.036 30.862 31.823 0.125 0.000 0.713 15 V HN -0.147 8.091 8.190 0.080 0.000 0.473 16 T N 3.520 118.109 114.554 0.060 0.000 2.857 16 T HA -0.199 nan 4.350 nan 0.000 0.266 16 T C 1.509 176.209 174.700 0.001 0.000 1.048 16 T CA 4.810 66.928 62.100 0.031 0.000 1.139 16 T CB -0.663 68.221 68.868 0.027 0.000 0.874 16 T HN 0.300 8.563 8.240 0.068 0.018 0.455 17 E N 2.089 122.296 120.200 0.012 0.000 2.150 17 E HA -0.278 nan 4.350 nan 0.000 0.193 17 E C 1.292 177.893 176.600 0.002 0.000 0.985 17 E CA 2.369 58.766 56.400 -0.004 0.000 0.814 17 E CB -0.636 29.077 29.700 0.021 0.000 0.752 17 E HN -0.093 8.286 8.360 0.032 0.000 0.466 18 A N -1.691 121.146 122.820 0.028 0.000 2.014 18 A HA -0.120 nan 4.320 nan 0.000 0.218 18 A C 1.704 179.305 177.584 0.028 0.000 1.163 18 A CA 2.533 54.594 52.037 0.040 0.000 0.652 18 A CB -1.042 18.004 19.000 0.077 0.000 0.808 18 A HN -0.490 7.602 8.150 0.040 0.083 0.449 19 A N -0.423 122.407 122.820 0.016 0.000 1.845 19 A HA -0.304 nan 4.320 nan 0.000 0.215 19 A C 1.972 179.534 177.584 -0.037 0.000 1.195 19 A CA 2.958 54.994 52.037 -0.001 0.000 0.616 19 A CB -0.872 18.123 19.000 -0.008 0.000 0.832 19 A HN -0.629 7.520 8.150 0.021 0.013 0.443 20 L N -2.220 118.951 121.223 -0.086 0.000 2.013 20 L HA -0.569 nan 4.340 nan 0.000 0.212 20 L C 2.304 179.134 176.870 -0.066 0.000 1.073 20 L CA 3.094 57.845 54.840 -0.147 0.000 0.753 20 L CB -0.536 41.354 42.059 -0.281 0.000 0.890 20 L HN -0.518 7.661 8.230 -0.085 0.000 0.432 21 K N -1.870 118.513 120.400 -0.029 0.000 2.044 21 K HA -0.424 nan 4.320 nan 0.000 0.210 21 K C 2.353 178.949 176.600 -0.007 0.000 1.049 21 K CA 3.668 59.952 56.287 -0.005 0.000 0.927 21 K CB -0.534 31.969 32.500 0.006 0.000 0.713 21 K HN -0.047 8.188 8.250 -0.027 0.000 0.443 22 V N 0.286 120.195 119.914 -0.008 0.000 2.343 22 V HA -0.312 nan 4.120 nan 0.000 0.247 22 V C 1.926 178.012 176.094 -0.013 0.000 1.051 22 V CA 3.989 66.284 62.300 -0.009 0.000 1.036 22 V CB -0.577 31.245 31.823 -0.001 0.000 0.654 22 V HN -0.465 7.643 8.190 -0.005 0.079 0.451 23 L N -2.199 119.011 121.223 -0.021 0.000 2.141 23 L HA -0.426 nan 4.340 nan 0.000 0.209 23 L C 2.324 179.189 176.870 -0.008 0.000 1.094 23 L CA 3.301 58.128 54.840 -0.022 0.000 0.763 23 L CB -0.615 41.422 42.059 -0.037 0.000 0.908 23 L HN -0.208 7.921 8.230 -0.030 0.084 0.437 24 R N -1.983 118.519 120.500 0.003 0.000 2.115 24 R HA -0.296 nan 4.340 nan 0.000 0.226 24 R C 1.889 178.195 176.300 0.010 0.000 1.100 24 R CA 3.441 59.556 56.100 0.026 0.000 0.980 24 R CB -0.519 29.811 30.300 0.051 0.000 0.875 24 R HN 0.675 8.941 8.270 -0.006 0.000 0.445 25 A N 0.770 123.590 122.820 0.001 0.000 1.902 25 A HA -0.198 nan 4.320 nan 0.000 0.217 25 A C 2.013 179.593 177.584 -0.008 0.000 1.181 25 A CA 3.001 55.035 52.037 -0.005 0.000 0.623 25 A CB -1.014 17.980 19.000 -0.010 0.000 0.818 25 A HN -0.367 7.698 8.150 -0.001 0.084 0.443 26 L N -2.247 118.970 121.223 -0.010 0.000 2.027 26 L HA -0.496 nan 4.340 nan 0.000 0.206 26 L C 1.831 178.692 176.870 -0.016 0.000 1.074 26 L CA 3.089 57.921 54.840 -0.013 0.000 0.745 26 L CB -0.559 41.492 42.059 -0.014 0.000 0.898 26 L HN -0.395 7.829 8.230 -0.009 0.000 0.433 27 D N -1.431 118.959 120.400 -0.016 0.000 2.116 27 D HA -0.387 nan 4.640 nan 0.000 0.193 27 D C 2.369 178.660 176.300 -0.016 0.000 0.998 27 D CA 3.624 57.612 54.000 -0.020 0.000 0.836 27 D CB -0.004 40.791 40.800 -0.009 0.000 0.951 27 D HN -0.225 8.138 8.370 -0.012 0.000 0.449 28 E N -1.229 118.966 120.200 -0.008 0.000 1.997 28 E HA -0.359 nan 4.350 nan 0.000 0.201 28 E C 2.564 179.156 176.600 -0.012 0.000 1.011 28 E CA 2.458 58.853 56.400 -0.008 0.000 0.847 28 E CB -0.444 29.253 29.700 -0.005 0.000 0.787 28 E HN -0.076 8.281 8.360 -0.004 0.000 0.472 29 A N -1.024 121.789 122.820 -0.012 0.000 1.985 29 A HA -0.270 nan 4.320 nan 0.000 0.223 29 A C 2.054 179.630 177.584 -0.013 0.000 1.189 29 A CA 2.834 54.863 52.037 -0.012 0.000 0.658 29 A CB -0.413 18.580 19.000 -0.012 0.000 0.820 29 A HN -0.156 7.987 8.150 -0.011 0.000 0.464 30 E N -5.067 115.123 120.200 -0.016 0.000 2.539 30 E HA 0.098 nan 4.350 nan 0.000 0.215 30 E C 0.363 176.949 176.600 -0.023 0.000 0.965 30 E CA -0.856 55.533 56.400 -0.018 0.000 1.019 30 E CB 0.740 30.428 29.700 -0.019 0.000 1.059 30 E HN -0.008 8.318 8.360 -0.018 0.024 0.496 31 G N 0.622 109.407 108.800 -0.025 0.000 2.370 31 G HA2 -0.348 nan 3.960 nan 0.000 0.295 31 G HA3 -0.348 nan 3.960 nan 0.000 0.295 31 G C -0.132 174.744 174.900 -0.041 0.000 1.045 31 G CA 0.816 45.899 45.100 -0.029 0.000 1.199 31 G HN -0.121 8.155 8.290 -0.022 0.000 0.513 32 L N -0.956 120.234 121.223 -0.054 0.000 2.558 32 L HA 0.023 nan 4.340 nan 0.000 0.225 32 L C 0.486 177.290 176.870 -0.110 0.000 1.128 32 L CA -0.665 54.123 54.840 -0.086 0.000 0.868 32 L CB 0.266 42.261 42.059 -0.106 0.000 1.006 32 L HN -0.665 7.639 8.230 -0.047 -0.102 0.454 33 G N -0.960 107.792 108.800 -0.080 0.000 2.326 33 G HA2 -0.281 nan 3.960 nan 0.000 0.286 33 G HA3 -0.281 nan 3.960 nan 0.000 0.286 33 G C -0.835 174.010 174.900 -0.092 0.000 1.096 33 G CA -0.218 44.835 45.100 -0.078 0.000 1.003 33 G HN -0.544 7.667 8.290 -0.059 0.043 0.503 34 L N -0.940 120.246 121.223 -0.062 0.000 2.361 34 L HA 0.121 nan 4.340 nan 0.000 0.278 34 L C -1.132 175.745 176.870 0.012 0.000 1.113 34 L CA 0.124 54.944 54.840 -0.032 0.000 0.849 34 L CB 0.219 42.291 42.059 0.022 0.000 1.155 34 L HN -0.486 8.119 8.230 -0.042 -0.400 0.452 35 A N 7.861 130.692 122.820 0.018 0.000 2.304 35 A HA 0.386 nan 4.320 nan 0.000 0.314 35 A C -2.788 174.863 177.584 0.111 0.000 1.187 35 A CA -0.869 51.177 52.037 0.014 0.000 0.810 35 A CB 2.413 21.410 19.000 -0.006 0.000 1.183 35 A HN 0.789 8.941 8.150 0.005 0.000 0.487 36 Y N -1.166 119.145 120.300 0.018 0.000 2.602 36 Y HA 0.940 nan 4.550 nan 0.000 0.342 36 Y C -1.930 173.994 175.900 0.040 0.000 1.029 36 Y CA -2.485 55.644 58.100 0.048 0.000 1.080 36 Y CB 2.948 41.434 38.460 0.044 0.000 1.284 36 Y HN -0.036 8.138 8.280 -0.178 0.000 0.485 37 E N 0.694 121.061 120.200 0.279 0.000 2.290 37 E HA 0.301 nan 4.350 nan 0.000 0.274 37 E C -2.298 174.379 176.600 0.128 0.000 0.889 37 E CA -1.302 55.135 56.400 0.061 0.000 0.760 37 E CB 3.853 33.523 29.700 -0.049 0.000 1.206 37 E HN 0.286 8.885 8.360 0.399 0.000 0.419 38 V N 5.337 125.279 119.914 0.046 0.000 2.498 38 V HA 0.524 nan 4.120 nan 0.000 0.279 38 V C -0.776 175.263 176.094 -0.093 0.000 1.048 38 V CA 0.046 62.402 62.300 0.094 0.000 0.967 38 V CB 0.317 32.215 31.823 0.125 0.000 0.988 38 V HN 0.375 8.564 8.190 -0.002 0.000 0.473 39 F N 7.061 127.066 119.950 0.092 0.000 2.556 39 F HA 0.503 nan 4.527 nan 0.000 0.327 39 F C -2.113 173.761 175.800 0.122 0.000 1.059 39 F CA -2.848 55.197 58.000 0.075 0.000 0.953 39 F CB 2.794 41.823 39.000 0.048 0.000 1.227 39 F HN 0.391 8.900 8.300 0.349 0.000 0.478 40 P HA 0.089 nan 4.420 nan 0.000 0.285 40 P C -2.328 175.217 177.300 0.408 0.000 1.259 40 P CA -0.543 62.767 63.100 0.349 0.000 0.794 40 P CB 0.744 32.725 31.700 0.469 0.000 0.940 41 F N 3.558 123.604 119.950 0.161 0.000 2.604 41 F HA -0.001 nan 4.527 nan 0.000 0.316 41 F C -1.461 174.362 175.800 0.039 0.000 1.136 41 F CA -0.270 57.808 58.000 0.129 0.000 0.989 41 F CB 3.066 42.146 39.000 0.133 0.000 1.258 41 F HN -0.244 8.262 8.300 0.344 0.000 0.451 42 G N 6.726 115.332 108.800 -0.323 0.000 2.466 42 G HA2 -0.354 nan 3.960 nan 0.000 0.218 42 G HA3 -0.354 nan 3.960 nan 0.000 0.218 42 G C -0.744 173.860 174.900 -0.493 0.000 1.237 42 G CA -0.383 44.470 45.100 -0.411 0.000 0.954 42 G HN 0.583 8.501 8.290 -0.429 0.115 0.580 43 G N 0.833 109.188 108.800 -0.741 0.000 2.485 43 G HA2 -0.394 nan 3.960 nan 0.000 0.221 43 G HA3 -0.394 nan 3.960 nan 0.000 0.221 43 G C 0.777 175.111 174.900 -0.944 0.000 1.115 43 G CA 2.023 46.116 45.100 -1.679 0.000 0.751 43 G HN 0.064 8.256 8.290 -0.559 -0.238 0.567 44 A N 1.229 123.819 122.820 -0.384 0.000 1.929 44 A HA -0.073 nan 4.320 nan 0.000 0.216 44 A C 1.566 179.110 177.584 -0.066 0.000 1.176 44 A CA 2.559 54.535 52.037 -0.103 0.000 0.628 44 A CB -0.641 18.364 19.000 0.009 0.000 0.816 44 A HN -0.206 7.828 8.150 -0.332 -0.083 0.444 45 A N -1.289 121.510 122.820 -0.036 0.000 2.072 45 A HA -0.087 nan 4.320 nan 0.000 0.216 45 A C 2.240 179.835 177.584 0.018 0.000 1.156 45 A CA 2.148 54.266 52.037 0.134 0.000 0.701 45 A CB -0.602 18.551 19.000 0.255 0.000 0.816 45 A HN -0.316 7.669 8.150 -0.096 0.108 0.458 46 I N -0.365 120.108 120.570 -0.162 0.000 2.163 46 I HA -0.619 nan 4.170 nan 0.000 0.240 46 I C 1.624 177.709 176.117 -0.052 0.000 1.081 46 I CA 4.627 65.841 61.300 -0.145 0.000 1.353 46 I CB -0.086 37.699 38.000 -0.359 0.000 1.054 46 I HN 0.493 8.525 8.210 -0.297 0.000 0.407 47 D N -0.027 120.351 120.400 -0.037 0.000 2.084 47 D HA -0.293 nan 4.640 nan 0.000 0.194 47 D C 1.552 177.798 176.300 -0.090 0.000 0.990 47 D CA 3.047 57.066 54.000 0.032 0.000 0.826 47 D CB -0.468 40.395 40.800 0.106 0.000 0.971 47 D HN -0.486 7.809 8.370 -0.125 0.000 0.453 48 A N -1.364 121.325 122.820 -0.218 0.000 1.826 48 A HA -0.129 nan 4.320 nan 0.000 0.214 48 A C 1.293 178.506 177.584 -0.619 0.000 1.212 48 A CA 2.271 53.981 52.037 -0.544 0.000 0.605 48 A CB 0.207 18.723 19.000 -0.808 0.000 0.861 48 A HN -0.100 7.835 8.150 -0.168 0.114 0.447 49 F N -2.776 117.179 119.950 0.008 0.000 2.765 49 F HA 0.154 nan 4.527 nan 0.000 0.302 49 F C 0.480 176.281 175.800 0.002 0.000 1.111 49 F CA -0.315 57.689 58.000 0.007 0.000 1.359 49 F CB 0.311 39.316 39.000 0.008 0.000 1.097 49 F HN -0.057 8.011 8.300 -0.192 0.116 0.577 50 G N -1.585 107.261 108.800 0.077 0.000 2.160 50 G HA2 -0.380 nan 3.960 nan 0.000 0.244 50 G HA3 -0.380 nan 3.960 nan 0.000 0.244 50 G C -1.500 173.437 174.900 0.063 0.000 1.022 50 G CA 0.106 45.243 45.100 0.062 0.000 0.741 50 G HN -0.012 8.149 8.290 0.017 0.139 0.508 51 E N -4.118 116.119 120.200 0.062 0.000 2.393 51 E HA 0.137 nan 4.350 nan 0.000 0.282 51 E C -2.924 173.677 176.600 0.001 0.000 1.096 51 E CA -2.733 53.684 56.400 0.028 0.000 0.866 51 E CB 0.155 29.882 29.700 0.046 0.000 1.232 51 E HN -0.671 7.704 8.360 0.094 0.041 0.431 52 P HA 0.023 nan 4.420 nan 0.000 0.236 52 P C -1.760 175.475 177.300 -0.109 0.000 1.177 52 P CA 1.274 64.270 63.100 -0.173 0.000 0.773 52 P CB 0.601 32.127 31.700 -0.290 0.000 0.878 53 F N -1.612 118.262 119.950 -0.126 0.000 3.050 53 F HA 0.462 nan 4.527 nan 0.000 0.382 53 F C -3.271 172.537 175.800 0.014 0.000 1.246 53 F CA -4.293 53.714 58.000 0.012 0.000 1.217 53 F CB 0.794 39.823 39.000 0.048 0.000 1.795 53 F HN -0.555 7.756 8.300 0.114 0.057 0.622 54 P HA 0.215 nan 4.420 nan 0.000 0.277 54 P C -0.008 177.094 177.300 -0.329 0.000 1.240 54 P CA -0.735 62.251 63.100 -0.190 0.000 0.798 54 P CB 1.517 33.070 31.700 -0.245 0.000 0.979 55 E N 1.142 121.182 120.200 -0.267 0.000 2.209 55 E HA -0.246 nan 4.350 nan 0.000 0.196 55 E C -0.078 176.381 176.600 -0.235 0.000 0.993 55 E CA 5.623 61.865 56.400 -0.263 0.000 0.819 55 E CB -1.940 27.664 29.700 -0.161 0.000 0.745 55 E HN 0.741 8.984 8.360 -0.194 0.000 0.477 56 P HA -0.248 nan 4.420 nan 0.000 0.216 56 P C 1.705 178.976 177.300 -0.049 0.000 1.157 56 P CA 3.046 66.101 63.100 -0.075 0.000 0.880 56 P CB -0.534 31.113 31.700 -0.089 0.000 0.791 57 T N 0.610 115.067 114.554 -0.161 0.000 2.812 57 T HA -0.153 nan 4.350 nan 0.000 0.264 57 T C 2.371 176.757 174.700 -0.524 0.000 1.042 57 T CA 4.509 66.431 62.100 -0.297 0.000 1.140 57 T CB -0.500 68.331 68.868 -0.063 0.000 0.870 57 T HN -0.111 7.902 8.240 -0.218 0.097 0.445 58 R N 1.425 121.480 120.500 -0.743 0.000 2.112 58 R HA -0.384 nan 4.340 nan 0.000 0.242 58 R C 1.770 177.877 176.300 -0.323 0.000 1.137 58 R CA 3.113 58.800 56.100 -0.688 0.000 0.944 58 R CB -0.678 29.307 30.300 -0.525 0.000 0.857 58 R HN -0.040 7.768 8.270 -0.770 0.000 0.435 59 K N -0.976 119.268 120.400 -0.261 0.000 2.026 59 K HA -0.315 nan 4.320 nan 0.000 0.208 59 K C 2.226 178.692 176.600 -0.223 0.000 1.048 59 K CA 3.251 59.438 56.287 -0.166 0.000 0.929 59 K CB -0.293 32.152 32.500 -0.091 0.000 0.713 59 K HN -0.243 7.844 8.250 -0.270 0.001 0.439 60 G N -2.177 106.354 108.800 -0.448 0.000 2.446 60 G HA2 -0.303 nan 3.960 nan 0.000 0.217 60 G HA3 -0.303 nan 3.960 nan 0.000 0.217 60 G C 1.314 175.906 174.900 -0.512 0.000 1.168 60 G CA 2.432 47.053 45.100 -0.799 0.000 0.771 60 G HN -0.228 7.681 8.290 -0.484 0.090 0.551 61 V N -1.918 117.744 119.914 -0.420 0.000 2.667 61 V HA -0.283 nan 4.120 nan 0.000 0.252 61 V C 1.616 177.650 176.094 -0.101 0.000 1.065 61 V CA 2.433 64.616 62.300 -0.195 0.000 1.083 61 V CB -0.994 30.777 31.823 -0.086 0.000 0.692 61 V HN -0.119 7.799 8.190 -0.452 0.000 0.468 62 E N 0.944 121.086 120.200 -0.096 0.000 2.153 62 E HA -0.271 nan 4.350 nan 0.000 0.194 62 E C 1.905 178.484 176.600 -0.035 0.000 0.988 62 E CA 2.642 59.011 56.400 -0.051 0.000 0.811 62 E CB -0.175 29.494 29.700 -0.052 0.000 0.746 62 E HN -0.204 7.994 8.360 -0.137 0.081 0.466 63 E N -3.444 116.732 120.200 -0.040 0.000 2.447 63 E HA 0.055 nan 4.350 nan 0.000 0.204 63 E C -0.477 176.138 176.600 0.025 0.000 0.977 63 E CA -0.137 56.261 56.400 -0.002 0.000 0.950 63 E CB 1.282 30.986 29.700 0.006 0.000 0.975 63 E HN -0.568 7.604 8.360 -0.078 0.142 0.496 64 A N 0.065 122.898 122.820 0.022 0.000 2.310 64 A HA 0.001 nan 4.320 nan 0.000 0.260 64 A C -0.260 177.381 177.584 0.095 0.000 1.112 64 A CA -0.197 51.885 52.037 0.075 0.000 0.804 64 A CB 0.628 19.680 19.000 0.088 0.000 1.081 64 A HN -0.453 7.683 8.150 -0.023 0.000 0.499 65 E N -2.430 117.870 120.200 0.167 0.000 2.472 65 E HA 0.020 nan 4.350 nan 0.000 0.196 65 E C -0.842 175.839 176.600 0.135 0.000 1.033 65 E CA 0.706 57.221 56.400 0.191 0.000 0.886 65 E CB 1.162 31.093 29.700 0.384 0.000 0.944 65 E HN 0.400 8.765 8.360 0.203 0.117 0.492 66 A N -2.430 120.490 122.820 0.168 0.000 2.605 66 A HA 0.406 nan 4.320 nan 0.000 0.294 66 A C -2.502 175.174 177.584 0.153 0.000 1.062 66 A CA -0.322 51.812 52.037 0.163 0.000 0.682 66 A CB 3.634 22.726 19.000 0.153 0.000 1.278 66 A HN -0.676 7.536 8.150 0.185 0.050 0.410 67 V N 0.452 120.455 119.914 0.148 0.000 2.483 67 V HA 0.665 nan 4.120 nan 0.000 0.295 67 V C -1.173 174.996 176.094 0.126 0.000 1.035 67 V CA -1.112 61.229 62.300 0.068 0.000 0.896 67 V CB 1.837 33.630 31.823 -0.051 0.000 0.986 67 V HN 0.157 8.471 8.190 0.206 0.000 0.447 68 L N 6.194 127.466 121.223 0.082 0.000 2.276 68 L HA 0.730 nan 4.340 nan 0.000 0.286 68 L C -2.002 174.884 176.870 0.026 0.000 1.024 68 L CA -1.032 53.854 54.840 0.078 0.000 0.826 68 L CB 1.469 43.546 42.059 0.031 0.000 1.211 68 L HN 0.138 8.409 8.230 0.068 0.000 0.422 69 L N 5.981 127.208 121.223 0.007 0.000 2.325 69 L HA 0.747 nan 4.340 nan 0.000 0.278 69 L C -1.858 175.015 176.870 0.005 0.000 1.023 69 L CA -2.195 52.618 54.840 -0.045 0.000 0.811 69 L CB 3.286 45.270 42.059 -0.124 0.000 1.249 69 L HN 0.150 8.406 8.230 0.043 0.000 0.431 70 G N 3.092 111.913 108.800 0.036 0.000 3.227 70 G HA2 0.485 nan 3.960 nan 0.000 0.171 70 G HA3 0.485 nan 3.960 nan 0.000 0.171 70 G C -1.338 173.616 174.900 0.090 0.000 1.463 70 G CA -0.664 44.478 45.100 0.069 0.000 1.016 70 G HN 0.136 8.448 8.290 0.037 0.000 0.594 71 S N 0.150 115.929 115.700 0.131 0.000 2.538 71 S HA 0.437 nan 4.470 nan 0.000 0.288 71 S C -1.247 173.438 174.600 0.142 0.000 1.108 71 S CA -0.649 57.635 58.200 0.141 0.000 0.971 71 S CB 2.595 65.903 63.200 0.181 0.000 1.041 71 S HN -0.419 7.974 8.310 0.137 0.000 0.483 72 V N -3.453 116.537 119.914 0.126 0.000 3.193 72 V HA 0.860 nan 4.120 nan 0.000 0.320 72 V C -1.134 175.008 176.094 0.080 0.000 1.112 72 V CA -3.437 58.909 62.300 0.076 0.000 1.026 72 V CB 2.093 33.919 31.823 0.004 0.000 1.128 72 V HN 0.449 8.716 8.190 0.128 0.000 0.452 73 G N -1.151 107.702 108.800 0.088 0.000 2.764 73 G HA2 -0.137 nan 3.960 nan 0.000 0.678 73 G HA3 -0.137 nan 3.960 nan 0.000 0.678 73 G C -1.858 173.225 174.900 0.306 0.000 1.341 73 G CA -0.170 45.032 45.100 0.169 0.000 0.836 73 G HN -0.183 8.390 8.290 0.036 -0.262 0.632 74 G N -0.041 109.029 108.800 0.450 0.000 2.703 74 G HA2 0.197 nan 3.960 nan 0.000 0.294 74 G HA3 0.197 nan 3.960 nan 0.000 0.294 74 G C -2.471 172.499 174.900 0.118 0.000 1.451 74 G CA -1.024 44.277 45.100 0.336 0.000 0.869 74 G HN -0.364 8.198 8.290 0.453 0.000 0.516 75 P HA -0.190 nan 4.420 nan 0.000 0.218 75 P C 1.153 178.326 177.300 -0.212 0.000 1.149 75 P CA 1.292 64.338 63.100 -0.090 0.000 0.817 75 P CB 0.599 32.245 31.700 -0.091 0.000 0.785 76 K N -2.651 117.436 120.400 -0.521 0.000 2.189 76 K HA -0.269 nan 4.320 nan 0.000 0.207 76 K C 1.319 177.501 176.600 -0.697 0.000 1.046 76 K CA 2.841 58.647 56.287 -0.801 0.000 0.928 76 K CB -0.473 31.126 32.500 -1.502 0.000 0.720 76 K HN 0.269 8.157 8.250 -0.565 0.022 0.458 77 W N -4.969 116.328 121.300 -0.006 0.000 2.683 77 W HA 0.165 nan 4.660 nan 0.000 0.267 77 W C 1.216 177.729 176.519 -0.009 0.000 1.243 77 W CA 0.813 58.153 57.345 -0.008 0.000 1.380 77 W CB 0.396 29.849 29.460 -0.011 0.000 1.063 77 W HN -0.706 7.249 8.180 -0.305 0.042 0.599 78 D N 0.055 120.527 120.400 0.119 0.000 2.157 78 D HA -0.407 nan 4.640 nan 0.000 0.191 78 D C 1.857 178.183 176.300 0.043 0.000 1.004 78 D CA 3.177 57.220 54.000 0.073 0.000 0.854 78 D CB -0.754 40.067 40.800 0.034 0.000 0.936 78 D HN -0.291 8.133 8.370 0.089 0.000 0.446 79 Q N -2.411 117.397 119.800 0.013 0.000 2.061 79 Q HA -0.302 nan 4.340 nan 0.000 0.204 79 Q C 1.023 177.038 176.000 0.025 0.000 0.984 79 Q CA 1.614 57.420 55.803 0.006 0.000 0.846 79 Q CB 0.012 28.740 28.738 -0.017 0.000 0.902 79 Q HN 0.135 8.383 8.270 -0.010 0.016 0.421 80 N N 0.152 118.882 118.700 0.049 0.000 2.317 80 N HA 0.097 nan 4.740 nan 0.000 0.245 80 N C -1.022 174.524 175.510 0.059 0.000 1.294 80 N CA -0.952 52.134 53.050 0.059 0.000 0.924 80 N CB -0.642 37.899 38.487 0.091 0.000 1.186 80 N HN -0.272 8.052 8.380 0.062 0.093 0.495 81 P HA -0.053 nan 4.420 nan 0.000 0.197 81 P C -0.765 176.553 177.300 0.031 0.000 1.043 81 P CA 1.768 64.888 63.100 0.033 0.000 0.815 81 P CB 0.578 32.294 31.700 0.027 0.000 0.666 82 R N -3.325 117.190 120.500 0.025 0.000 4.870 82 R HA 0.056 nan 4.340 nan 0.000 0.117 82 R C 1.516 177.824 176.300 0.013 0.000 0.874 82 R CA 0.565 56.675 56.100 0.017 0.000 0.913 82 R CB 0.172 30.480 30.300 0.012 0.000 1.441 82 R HN -0.102 8.183 8.270 0.025 0.000 0.411 83 E N 0.583 120.790 120.200 0.012 0.000 2.357 83 E HA -0.089 nan 4.350 nan 0.000 0.194 83 E C -0.454 176.150 176.600 0.005 0.000 1.177 83 E CA 0.624 57.028 56.400 0.007 0.000 0.998 83 E CB -1.528 28.180 29.700 0.013 0.000 1.106 83 E HN 0.363 8.732 8.360 0.015 0.000 0.470 84 L N -0.777 120.452 121.223 0.011 0.000 3.393 84 L HA 0.085 nan 4.340 nan 0.000 0.319 84 L C -1.147 175.731 176.870 0.014 0.000 1.309 84 L CA -0.802 54.046 54.840 0.013 0.000 0.962 84 L CB -0.196 41.887 42.059 0.041 0.000 1.391 84 L HN -0.343 7.790 8.230 0.020 0.108 0.607 85 R N 0.177 120.671 120.500 -0.010 0.000 2.795 85 R HA 0.417 nan 4.340 nan 0.000 0.275 85 R C -2.241 174.015 176.300 -0.073 0.000 0.981 85 R CA -3.044 53.067 56.100 0.018 0.000 0.917 85 R CB 3.018 33.352 30.300 0.057 0.000 1.202 85 R HN -0.931 7.322 8.270 -0.029 0.000 0.469 86 P HA -0.151 nan 4.420 nan 0.000 0.215 86 P C 0.454 177.639 177.300 -0.191 0.000 1.153 86 P CA 2.606 65.578 63.100 -0.214 0.000 0.853 86 P CB 0.178 31.785 31.700 -0.155 0.000 0.788 87 E N -3.933 116.213 120.200 -0.090 0.000 2.204 87 E HA -0.281 nan 4.350 nan 0.000 0.194 87 E C 2.155 178.702 176.600 -0.088 0.000 0.989 87 E CA 3.327 59.685 56.400 -0.069 0.000 0.824 87 E CB -1.030 28.658 29.700 -0.021 0.000 0.756 87 E HN 0.136 8.443 8.360 -0.044 0.027 0.477 88 K N 0.313 120.660 120.400 -0.088 0.000 2.074 88 K HA -0.257 nan 4.320 nan 0.000 0.209 88 K C 2.119 178.651 176.600 -0.113 0.000 1.048 88 K CA 2.794 59.037 56.287 -0.074 0.000 0.926 88 K CB -0.379 32.089 32.500 -0.053 0.000 0.713 88 K HN -0.379 7.794 8.250 -0.085 0.025 0.444 89 G N -2.360 106.317 108.800 -0.205 0.000 2.450 89 G HA2 -0.238 nan 3.960 nan 0.000 0.220 89 G HA3 -0.238 nan 3.960 nan 0.000 0.220 89 G C 1.249 176.000 174.900 -0.248 0.000 1.130 89 G CA 1.935 46.842 45.100 -0.321 0.000 0.760 89 G HN -0.428 7.708 8.290 -0.230 0.017 0.557 90 L N 0.160 121.304 121.223 -0.132 0.000 2.265 90 L HA -0.292 nan 4.340 nan 0.000 0.215 90 L C 1.856 178.689 176.870 -0.063 0.000 1.117 90 L CA 2.259 57.093 54.840 -0.010 0.000 0.782 90 L CB -0.065 41.995 42.059 0.001 0.000 0.914 90 L HN -0.174 7.809 8.230 -0.164 0.149 0.441 91 L N -2.695 118.480 121.223 -0.081 0.000 2.357 91 L HA -0.129 nan 4.340 nan 0.000 0.211 91 L C 1.758 178.571 176.870 -0.096 0.000 1.075 91 L CA 2.091 56.890 54.840 -0.069 0.000 0.830 91 L CB -0.386 41.651 42.059 -0.037 0.000 0.996 91 L HN -0.248 7.780 8.230 -0.086 0.151 0.467 92 S N 1.143 116.769 115.700 -0.123 0.000 2.368 92 S HA -0.340 nan 4.470 nan 0.000 0.225 92 S C 1.919 176.371 174.600 -0.247 0.000 1.030 92 S CA 4.792 62.927 58.200 -0.108 0.000 0.999 92 S CB -0.318 62.873 63.200 -0.015 0.000 0.844 92 S HN 0.121 8.287 8.310 -0.122 0.070 0.459 93 I N 0.810 121.041 120.570 -0.564 0.000 2.394 93 I HA -0.386 nan 4.170 nan 0.000 0.251 93 I C 0.379 176.368 176.117 -0.214 0.000 1.136 93 I CA 2.422 63.411 61.300 -0.519 0.000 1.425 93 I CB -0.146 37.468 38.000 -0.645 0.000 1.079 93 I HN 0.285 8.149 8.210 -0.577 0.000 0.425 94 R N -0.440 119.961 120.500 -0.165 0.000 2.075 94 R HA -0.405 nan 4.340 nan 0.000 0.232 94 R C 1.780 178.028 176.300 -0.086 0.000 1.126 94 R CA 3.793 59.821 56.100 -0.119 0.000 0.963 94 R CB -0.306 29.938 30.300 -0.094 0.000 0.858 94 R HN -0.722 7.372 8.270 -0.168 0.075 0.435 95 K N -1.081 119.279 120.400 -0.067 0.000 2.025 95 K HA -0.289 nan 4.320 nan 0.000 0.207 95 K C 2.789 179.382 176.600 -0.012 0.000 1.049 95 K CA 2.719 58.983 56.287 -0.037 0.000 0.933 95 K CB -0.451 32.037 32.500 -0.021 0.000 0.714 95 K HN -0.184 8.020 8.250 -0.075 0.000 0.438 96 Q N 0.003 119.812 119.800 0.014 0.000 2.050 96 Q HA -0.237 nan 4.340 nan 0.000 0.202 96 Q C 1.848 177.856 176.000 0.014 0.000 0.980 96 Q CA 2.951 58.784 55.803 0.049 0.000 0.840 96 Q CB 0.151 28.976 28.738 0.145 0.000 0.898 96 Q HN -0.387 7.891 8.270 0.013 0.000 0.424 97 L N -2.744 118.467 121.223 -0.020 0.000 2.645 97 L HA 0.103 nan 4.340 nan 0.000 0.235 97 L C -1.372 175.455 176.870 -0.072 0.000 1.150 97 L CA -0.329 54.482 54.840 -0.049 0.000 0.911 97 L CB -0.872 41.138 42.059 -0.082 0.000 1.077 97 L HN -0.542 7.665 8.230 -0.038 0.000 0.438 98 D N -1.778 118.594 120.400 -0.047 0.000 2.740 98 D HA -0.470 nan 4.640 nan 0.000 0.231 98 D C -1.084 175.155 176.300 -0.102 0.000 1.194 98 D CA 1.773 55.757 54.000 -0.026 0.000 0.673 98 D CB -2.205 38.608 40.800 0.021 0.000 0.995 98 D HN -0.359 7.787 8.370 -0.029 0.207 0.411 99 L N -2.180 118.956 121.223 -0.145 0.000 2.292 99 L HA 0.298 nan 4.340 nan 0.000 0.284 99 L C -0.175 176.613 176.870 -0.137 0.000 1.065 99 L CA -0.144 54.533 54.840 -0.270 0.000 0.806 99 L CB 0.691 42.616 42.059 -0.225 0.000 1.175 99 L HN -0.672 7.497 8.230 -0.102 0.000 0.431 100 F N -2.300 117.610 119.950 -0.066 0.000 2.859 100 F HA 0.378 nan 4.527 nan 0.000 0.324 100 F C -1.986 173.794 175.800 -0.033 0.000 1.158 100 F CA -2.011 55.963 58.000 -0.043 0.000 1.147 100 F CB 1.161 40.139 39.000 -0.037 0.000 1.137 100 F HN 0.695 8.551 8.300 -0.739 0.000 0.516 101 A N -0.149 122.715 122.820 0.072 0.000 2.520 101 A HA 0.304 nan 4.320 nan 0.000 0.298 101 A C -2.988 174.569 177.584 -0.045 0.000 1.051 101 A CA -0.292 51.791 52.037 0.078 0.000 0.690 101 A CB 2.832 21.874 19.000 0.069 0.000 1.281 101 A HN -0.727 7.356 8.150 -0.111 0.000 0.402 102 N N 1.143 119.827 118.700 -0.027 0.000 2.399 102 N HA 0.739 nan 4.740 nan 0.000 0.284 102 N C -2.034 173.435 175.510 -0.068 0.000 1.025 102 N CA -0.922 52.088 53.050 -0.068 0.000 0.885 102 N CB 3.222 41.696 38.487 -0.022 0.000 1.339 102 N HN 0.273 8.663 8.380 0.016 0.000 0.487 103 L N 5.465 126.619 121.223 -0.116 0.000 2.289 103 L HA 0.497 nan 4.340 nan 0.000 0.285 103 L C -1.639 175.202 176.870 -0.049 0.000 1.049 103 L CA -0.161 54.623 54.840 -0.093 0.000 0.804 103 L CB 1.338 43.288 42.059 -0.182 0.000 1.195 103 L HN 0.867 8.999 8.230 -0.164 0.000 0.428 104 R N 2.817 123.309 120.500 -0.013 0.000 2.468 104 R HA 0.543 nan 4.340 nan 0.000 0.302 104 R C -3.029 173.260 176.300 -0.018 0.000 1.041 104 R CA -3.466 52.630 56.100 -0.006 0.000 0.899 104 R CB 1.836 32.144 30.300 0.014 0.000 1.167 104 R HN 0.239 8.510 8.270 0.001 0.000 0.483 105 P HA 0.593 nan 4.420 nan 0.000 0.290 105 P C -1.375 175.776 177.300 -0.248 0.000 1.276 105 P CA -1.209 61.812 63.100 -0.132 0.000 0.808 105 P CB 0.789 32.442 31.700 -0.078 0.000 0.966 106 V N 3.896 123.491 119.914 -0.533 0.000 2.540 106 V HA 0.270 nan 4.120 nan 0.000 0.302 106 V C -1.777 173.955 176.094 -0.604 0.000 1.035 106 V CA -0.868 61.078 62.300 -0.589 0.000 0.873 106 V CB 2.625 33.938 31.823 -0.849 0.000 0.992 106 V HN 0.604 8.375 8.190 -0.697 0.000 0.428 107 K N 4.927 125.071 120.400 -0.427 0.000 2.464 107 K HA 0.483 nan 4.320 nan 0.000 0.253 107 K C -1.655 174.685 176.600 -0.434 0.000 0.933 107 K CA -0.960 55.056 56.287 -0.453 0.000 0.801 107 K CB 3.823 35.966 32.500 -0.595 0.000 1.271 107 K HN 0.094 8.134 8.250 -0.350 0.000 0.430 108 V N 5.330 125.053 119.914 -0.319 0.000 2.407 108 V HA 0.254 nan 4.120 nan 0.000 0.291 108 V C -0.975 175.012 176.094 -0.180 0.000 1.018 108 V CA -0.908 61.283 62.300 -0.181 0.000 0.842 108 V CB 1.548 33.351 31.823 -0.033 0.000 0.996 108 V HN -0.052 7.982 8.190 -0.259 0.000 0.426 109 F N 7.004 126.960 119.950 0.010 0.000 2.466 109 F HA 0.030 nan 4.527 nan 0.000 0.363 109 F C 0.915 176.725 175.800 0.017 0.000 1.109 109 F CA -0.611 57.396 58.000 0.012 0.000 1.161 109 F CB -0.076 38.934 39.000 0.015 0.000 1.117 109 F HN 0.475 8.775 8.300 0.000 0.000 0.539 110 E N 5.692 125.993 120.200 0.169 0.000 2.200 110 E HA -0.567 nan 4.350 nan 0.000 0.211 110 E C 1.627 178.293 176.600 0.110 0.000 1.048 110 E CA 3.620 60.085 56.400 0.108 0.000 0.851 110 E CB -1.237 28.513 29.700 0.082 0.000 0.747 110 E HN 0.567 9.013 8.360 0.143 0.000 0.462 111 S N -0.762 115.011 115.700 0.122 0.000 2.402 111 S HA -0.189 nan 4.470 nan 0.000 0.229 111 S C 0.549 175.198 174.600 0.082 0.000 1.021 111 S CA 2.800 61.049 58.200 0.081 0.000 0.974 111 S CB -0.273 62.959 63.200 0.053 0.000 0.800 111 S HN -0.080 8.307 8.310 0.162 0.021 0.484 112 L N -0.650 120.644 121.223 0.118 0.000 2.728 112 L HA 0.203 nan 4.340 nan 0.000 0.235 112 L C 0.932 177.858 176.870 0.092 0.000 1.197 112 L CA -0.930 53.969 54.840 0.098 0.000 0.992 112 L CB -1.339 40.791 42.059 0.119 0.000 1.263 112 L HN 0.121 8.359 8.230 0.174 0.097 0.484 113 S N 3.198 118.950 115.700 0.086 0.000 2.359 113 S HA -0.394 nan 4.470 nan 0.000 0.223 113 S C 1.099 175.737 174.600 0.064 0.000 1.039 113 S CA 4.930 63.174 58.200 0.073 0.000 1.042 113 S CB -0.264 62.975 63.200 0.065 0.000 0.915 113 S HN 0.203 8.394 8.310 0.090 0.173 0.439 114 D N 0.510 120.943 120.400 0.055 0.000 2.411 114 D HA -0.181 nan 4.640 nan 0.000 0.226 114 D C 0.207 176.533 176.300 0.044 0.000 0.988 114 D CA 1.991 56.019 54.000 0.047 0.000 0.938 114 D CB -1.090 39.734 40.800 0.039 0.000 0.883 114 D HN 0.170 8.573 8.370 0.054 0.000 0.525 115 A N -1.704 121.145 122.820 0.049 0.000 2.169 115 A HA 0.064 nan 4.320 nan 0.000 0.210 115 A C 0.400 178.010 177.584 0.042 0.000 1.168 115 A CA -0.036 52.026 52.037 0.043 0.000 0.813 115 A CB 0.605 19.632 19.000 0.044 0.000 0.861 115 A HN -0.400 7.604 8.150 0.057 0.181 0.481 116 S N 1.448 117.178 115.700 0.050 0.000 2.576 116 S HA 0.058 nan 4.470 nan 0.000 0.272 116 S C -0.730 173.895 174.600 0.042 0.000 1.352 116 S CA -0.706 57.524 58.200 0.051 0.000 1.021 116 S CB 0.459 63.697 63.200 0.063 0.000 0.887 116 S HN -0.399 7.902 8.310 0.056 0.043 0.542 117 P HA 0.178 nan 4.420 nan 0.000 0.227 117 P C -0.859 176.448 177.300 0.013 0.000 1.161 117 P CA 0.474 63.586 63.100 0.020 0.000 0.788 117 P CB 0.508 32.215 31.700 0.012 0.000 0.822 118 L N -1.546 119.692 121.223 0.026 0.000 2.421 118 L HA 0.119 nan 4.340 nan 0.000 0.263 118 L C -0.020 176.899 176.870 0.081 0.000 1.122 118 L CA -1.055 53.796 54.840 0.018 0.000 0.804 118 L CB 0.480 42.568 42.059 0.049 0.000 1.150 118 L HN -0.743 7.512 8.230 0.042 0.000 0.457 119 K N 0.034 120.510 120.400 0.128 0.000 2.355 119 K HA -0.086 nan 4.320 nan 0.000 0.270 119 K C 1.080 177.818 176.600 0.229 0.000 1.003 119 K CA 0.204 56.609 56.287 0.197 0.000 0.957 119 K CB 0.469 33.150 32.500 0.301 0.000 0.939 119 K HN 0.089 8.373 8.250 0.057 0.000 0.482 120 K N 4.726 125.208 120.400 0.137 0.000 2.030 120 K HA -0.532 nan 4.320 nan 0.000 0.222 120 K C 1.743 178.392 176.600 0.082 0.000 1.056 120 K CA 4.096 60.441 56.287 0.097 0.000 0.957 120 K CB -0.303 32.233 32.500 0.060 0.000 0.727 120 K HN 0.678 8.994 8.250 0.109 0.000 0.452 121 E N -3.430 116.785 120.200 0.025 0.000 2.284 121 E HA -0.261 nan 4.350 nan 0.000 0.200 121 E C 1.348 177.835 176.600 -0.189 0.000 1.008 121 E CA 2.499 58.830 56.400 -0.115 0.000 0.829 121 E CB -0.872 28.677 29.700 -0.253 0.000 0.744 121 E HN 0.433 8.818 8.360 0.042 0.000 0.491 122 Y N -4.054 116.264 120.300 0.031 0.000 2.420 122 Y HA -0.149 nan 4.550 nan 0.000 0.292 122 Y C 0.828 176.759 175.900 0.052 0.000 1.119 122 Y CA 2.455 60.578 58.100 0.039 0.000 1.229 122 Y CB 0.673 39.159 38.460 0.043 0.000 1.026 122 Y HN -0.328 8.033 8.280 0.362 0.135 0.554 123 I N -6.321 114.360 120.570 0.185 0.000 3.035 123 I HA -0.060 nan 4.170 nan 0.000 0.271 123 I C -0.350 175.816 176.117 0.081 0.000 1.190 123 I CA 0.184 61.564 61.300 0.133 0.000 1.472 123 I CB 0.364 38.431 38.000 0.111 0.000 1.116 123 I HN -0.599 7.724 8.210 0.188 0.000 0.443 124 D N 3.080 123.513 120.400 0.055 0.000 2.658 124 D HA -0.358 nan 4.640 nan 0.000 0.230 124 D C -0.374 175.943 176.300 0.028 0.000 1.118 124 D CA 2.929 56.947 54.000 0.030 0.000 0.848 124 D CB -0.708 40.096 40.800 0.008 0.000 1.160 124 D HN -0.505 7.898 8.370 0.055 0.000 0.497 125 N N -3.144 115.567 118.700 0.019 0.000 2.878 125 N HA -0.489 nan 4.740 nan 0.000 0.247 125 N C -0.317 175.215 175.510 0.037 0.000 1.021 125 N CA 0.671 53.731 53.050 0.017 0.000 0.873 125 N CB -0.287 38.209 38.487 0.016 0.000 1.128 125 N HN 0.351 8.740 8.380 0.014 0.000 0.571 126 V N 0.541 120.487 119.914 0.053 0.000 2.540 126 V HA -0.199 nan 4.120 nan 0.000 0.297 126 V C -0.809 175.281 176.094 -0.007 0.000 1.024 126 V CA 1.803 64.171 62.300 0.113 0.000 1.105 126 V CB -0.250 31.651 31.823 0.131 0.000 0.938 126 V HN -0.462 7.705 8.190 0.043 0.049 0.482 127 D N 7.654 128.087 120.400 0.056 0.000 2.333 127 D HA 0.376 nan 4.640 nan 0.000 0.225 127 D C -2.259 174.083 176.300 0.070 0.000 1.345 127 D CA 0.003 53.970 54.000 -0.055 0.000 0.971 127 D CB 1.443 42.223 40.800 -0.034 0.000 1.451 127 D HN -0.150 8.352 8.370 0.220 0.000 0.561 128 F N -0.401 119.561 119.950 0.020 0.000 2.662 128 F HA 0.930 nan 4.527 nan 0.000 0.312 128 F C -2.787 173.023 175.800 0.017 0.000 1.113 128 F CA -2.164 55.864 58.000 0.046 0.000 0.951 128 F CB 3.100 42.161 39.000 0.102 0.000 1.344 128 F HN 0.364 8.355 8.300 -0.515 0.000 0.462 129 V N -0.151 119.904 119.914 0.235 0.000 2.443 129 V HA 0.588 nan 4.120 nan 0.000 0.293 129 V C -1.305 174.882 176.094 0.155 0.000 1.021 129 V CA -0.981 61.391 62.300 0.120 0.000 0.848 129 V CB 1.624 33.486 31.823 0.066 0.000 0.998 129 V HN 0.689 9.046 8.190 0.278 0.000 0.424 130 I N 8.169 128.833 120.570 0.156 0.000 2.342 130 I HA 0.445 nan 4.170 nan 0.000 0.291 130 I C -1.587 174.553 176.117 0.038 0.000 1.010 130 I CA -0.023 61.331 61.300 0.090 0.000 1.308 130 I CB 1.192 39.251 38.000 0.099 0.000 1.400 130 I HN 0.672 8.970 8.210 0.148 0.000 0.488 131 V N 5.982 125.906 119.914 0.016 0.000 2.378 131 V HA 0.694 nan 4.120 nan 0.000 0.288 131 V C -2.671 173.448 176.094 0.042 0.000 1.016 131 V CA -3.114 59.190 62.300 0.007 0.000 0.840 131 V CB 1.743 33.551 31.823 -0.025 0.000 0.994 131 V HN 0.928 9.123 8.190 0.007 0.000 0.431 132 R N 7.720 128.251 120.500 0.053 0.000 2.294 132 R HA 0.544 nan 4.340 nan 0.000 0.319 132 R C -1.107 175.260 176.300 0.112 0.000 0.984 132 R CA -1.767 54.382 56.100 0.082 0.000 0.861 132 R CB 2.924 33.269 30.300 0.074 0.000 1.104 132 R HN 0.489 8.779 8.270 0.034 0.000 0.451 133 E N 5.870 126.163 120.200 0.155 0.000 2.442 133 E HA -0.206 nan 4.350 nan 0.000 0.262 133 E C -1.165 175.551 176.600 0.193 0.000 1.004 133 E CA 1.509 58.018 56.400 0.181 0.000 0.928 133 E CB 0.630 30.454 29.700 0.206 0.000 0.937 133 E HN -0.082 8.376 8.360 0.163 0.000 0.446 134 L N 3.321 124.666 121.223 0.203 0.000 2.642 134 L HA 0.292 nan 4.340 nan 0.000 0.233 134 L C 0.403 177.416 176.870 0.240 0.000 1.077 134 L CA 0.710 55.670 54.840 0.200 0.000 0.879 134 L CB 1.355 43.490 42.059 0.127 0.000 1.151 134 L HN -0.085 8.188 8.230 0.214 0.085 0.495 135 T N -7.660 107.017 114.554 0.205 0.000 3.040 135 T HA 0.242 nan 4.350 nan 0.000 0.266 135 T C 0.197 174.992 174.700 0.159 0.000 1.005 135 T CA -0.588 61.536 62.100 0.040 0.000 0.906 135 T CB 0.928 69.776 68.868 -0.032 0.000 1.082 135 T HN -0.786 7.823 8.240 0.215 -0.241 0.531 136 G N 0.757 109.816 108.800 0.433 0.000 3.016 136 G HA2 0.567 nan 3.960 nan 0.000 0.270 136 G HA3 0.567 nan 3.960 nan 0.000 0.270 136 G C -1.301 173.820 174.900 0.369 0.000 1.352 136 G CA -1.738 43.670 45.100 0.513 0.000 1.060 136 G HN -0.630 8.175 8.290 0.447 -0.247 0.538 137 G N -0.930 107.839 108.800 -0.052 0.000 2.645 137 G HA2 -0.401 nan 3.960 nan 0.000 0.239 137 G HA3 -0.401 nan 3.960 nan 0.000 0.239 137 G C 0.439 175.181 174.900 -0.264 0.000 1.331 137 G CA -0.142 44.672 45.100 -0.476 0.000 0.890 137 G HN -0.544 7.743 8.290 -0.005 0.000 0.572 138 I N 1.764 122.109 120.570 -0.375 0.000 2.399 138 I HA -0.442 nan 4.170 nan 0.000 0.254 138 I C 0.253 176.235 176.117 -0.225 0.000 1.146 138 I CA 2.862 63.988 61.300 -0.290 0.000 1.412 138 I CB 0.161 37.961 38.000 -0.334 0.000 1.076 138 I HN -0.151 8.061 8.210 -0.481 -0.291 0.432 139 Y N -4.450 115.616 120.300 -0.390 0.000 2.373 139 Y HA -0.235 nan 4.550 nan 0.000 0.293 139 Y C 1.583 176.961 175.900 -0.870 0.000 1.129 139 Y CA 0.936 58.632 58.100 -0.673 0.000 1.226 139 Y CB -0.363 37.504 38.460 -0.988 0.000 1.000 139 Y HN -0.215 7.732 8.280 -0.555 0.000 0.549 140 F N -2.625 117.388 119.950 0.105 0.000 2.711 140 F HA 0.144 nan 4.527 nan 0.000 0.296 140 F C 1.335 177.143 175.800 0.014 0.000 1.096 140 F CA 0.202 58.236 58.000 0.056 0.000 1.280 140 F CB 1.299 40.341 39.000 0.070 0.000 1.060 140 F HN -0.107 7.956 8.300 -0.152 0.145 0.608 141 G N 0.495 109.357 108.800 0.103 0.000 2.559 141 G HA2 -0.205 nan 3.960 nan 0.000 0.235 141 G HA3 -0.205 nan 3.960 nan 0.000 0.235 141 G C -1.917 172.992 174.900 0.016 0.000 1.266 141 G CA 0.418 45.536 45.100 0.030 0.000 0.847 141 G HN 0.017 8.239 8.290 0.054 0.100 0.583 142 E N 0.257 120.471 120.200 0.023 0.000 2.390 142 E HA 0.322 nan 4.350 nan 0.000 0.277 142 E C -2.280 174.348 176.600 0.045 0.000 0.939 142 E CA -2.992 53.427 56.400 0.032 0.000 0.769 142 E CB 3.119 32.843 29.700 0.041 0.000 1.251 142 E HN -0.059 8.314 8.360 0.021 0.000 0.450 143 P HA 0.204 nan 4.420 nan 0.000 0.274 143 P C -1.896 175.457 177.300 0.089 0.000 1.237 143 P CA -0.417 62.756 63.100 0.122 0.000 0.793 143 P CB 0.640 32.472 31.700 0.219 0.000 0.977 144 R N -2.515 117.958 120.500 -0.046 0.000 2.799 144 R HA 0.717 nan 4.340 nan 0.000 0.270 144 R C -1.478 174.340 176.300 -0.803 0.000 1.010 144 R CA -1.674 54.237 56.100 -0.315 0.000 0.916 144 R CB 3.750 33.929 30.300 -0.202 0.000 1.228 144 R HN 0.170 8.425 8.270 -0.025 0.000 0.469 145 G N -2.624 105.352 108.800 -1.375 0.000 2.342 145 G HA2 0.057 nan 3.960 nan 0.000 0.297 145 G HA3 0.057 nan 3.960 nan 0.000 0.297 145 G C -3.098 170.885 174.900 -1.529 0.000 1.313 145 G CA 0.345 44.419 45.100 -1.710 0.000 0.830 145 G HN -0.327 7.313 8.290 -1.084 0.000 0.506 146 M N -0.572 118.418 119.600 -1.017 0.000 2.294 146 M HA 0.596 nan 4.480 nan 0.000 0.280 146 M C -2.179 174.122 176.300 0.002 0.000 1.085 146 M CA -0.194 54.894 55.300 -0.354 0.000 0.969 146 M CB 2.642 35.112 32.600 -0.216 0.000 1.770 146 M HN -0.015 7.801 8.290 -0.789 0.000 0.485 147 S N 5.753 121.601 115.700 0.248 0.000 2.810 147 S HA 0.391 nan 4.470 nan 0.000 0.315 147 S C -0.614 174.063 174.600 0.128 0.000 1.138 147 S CA -0.623 57.716 58.200 0.231 0.000 0.889 147 S CB 2.820 66.199 63.200 0.299 0.000 1.236 147 S HN 0.872 9.325 8.310 0.238 0.000 0.548 148 E N 0.668 120.919 120.200 0.086 0.000 2.208 148 E HA -0.069 nan 4.350 nan 0.000 0.193 148 E C 0.369 177.004 176.600 0.058 0.000 0.988 148 E CA 1.103 57.537 56.400 0.057 0.000 0.828 148 E CB -0.203 29.520 29.700 0.039 0.000 0.763 148 E HN 0.374 8.784 8.360 0.082 0.000 0.478 149 A N -0.885 121.976 122.820 0.068 0.000 1.898 149 A HA -0.092 nan 4.320 nan 0.000 0.214 149 A C -0.432 177.198 177.584 0.076 0.000 1.183 149 A CA 0.930 53.000 52.037 0.055 0.000 0.622 149 A CB 0.497 19.516 19.000 0.031 0.000 0.824 149 A HN -0.010 8.163 8.150 0.076 0.023 0.444 150 E N -5.062 115.225 120.200 0.145 0.000 2.435 150 E HA 0.234 nan 4.350 nan 0.000 0.272 150 E C -2.662 174.156 176.600 0.364 0.000 1.031 150 E CA -1.308 55.204 56.400 0.188 0.000 0.872 150 E CB 2.254 32.016 29.700 0.103 0.000 1.588 150 E HN -0.056 8.421 8.360 0.194 0.000 0.460 151 A N -1.353 121.707 122.820 0.400 0.000 2.549 151 A HA 0.711 nan 4.320 nan 0.000 0.297 151 A C -2.164 175.715 177.584 0.492 0.000 1.061 151 A CA -0.680 51.571 52.037 0.356 0.000 0.690 151 A CB 1.862 20.916 19.000 0.090 0.000 1.287 151 A HN 0.132 8.460 8.150 0.297 0.000 0.402 152 W N 0.375 121.667 121.300 -0.014 0.000 3.032 152 W HA 0.321 nan 4.660 nan 0.000 0.341 152 W C -2.187 174.318 176.519 -0.023 0.000 1.202 152 W CA -1.830 55.504 57.345 -0.018 0.000 1.132 152 W CB 2.210 31.660 29.460 -0.017 0.000 1.465 152 W HN 0.213 8.209 8.180 -0.307 0.000 0.576 153 N N -1.615 117.153 118.700 0.113 0.000 2.864 153 N HA 0.040 nan 4.740 nan 0.000 0.247 153 N C -1.879 173.636 175.510 0.008 0.000 1.071 153 N CA 0.688 53.736 53.050 -0.002 0.000 1.056 153 N CB 3.044 41.505 38.487 -0.044 0.000 1.661 153 N HN 0.003 8.486 8.380 0.171 0.000 0.570 154 T N 2.940 117.486 114.554 -0.012 0.000 2.771 154 T HA 0.156 nan 4.350 nan 0.000 0.281 154 T C -1.168 173.471 174.700 -0.102 0.000 0.982 154 T CA -0.436 61.646 62.100 -0.030 0.000 0.978 154 T CB 1.415 70.283 68.868 -0.001 0.000 0.930 154 T HN 0.020 8.244 8.240 -0.028 0.000 0.447 155 E N 5.077 125.194 120.200 -0.138 0.000 2.229 155 E HA -0.041 nan 4.350 nan 0.000 0.283 155 E C -1.397 175.068 176.600 -0.225 0.000 1.030 155 E CA -0.241 56.013 56.400 -0.245 0.000 0.836 155 E CB 1.039 30.582 29.700 -0.262 0.000 1.068 155 E HN 0.261 8.560 8.360 -0.102 0.000 0.401 156 R N 4.099 124.422 120.500 -0.295 0.000 2.604 156 R HA 0.138 nan 4.340 nan 0.000 0.281 156 R C -2.476 173.713 176.300 -0.185 0.000 1.020 156 R CA -0.550 55.451 56.100 -0.166 0.000 0.899 156 R CB 2.636 32.889 30.300 -0.079 0.000 1.205 156 R HN 0.247 8.257 8.270 -0.433 0.000 0.450 157 Y N 2.696 123.072 120.300 0.127 0.000 2.534 157 Y HA 0.425 nan 4.550 nan 0.000 0.345 157 Y C -1.160 174.892 175.900 0.255 0.000 1.031 157 Y CA -1.489 56.742 58.100 0.219 0.000 1.022 157 Y CB 3.052 41.731 38.460 0.366 0.000 1.292 157 Y HN 0.141 8.503 8.280 0.136 0.000 0.459 158 S N 2.100 118.059 115.700 0.432 0.000 2.621 158 S HA 0.397 nan 4.470 nan 0.000 0.302 158 S C 0.056 174.878 174.600 0.371 0.000 1.093 158 S CA -1.112 57.287 58.200 0.332 0.000 1.017 158 S CB 2.614 65.920 63.200 0.176 0.000 1.077 158 S HN 0.312 9.120 8.310 0.409 -0.253 0.517 159 K N 2.509 123.148 120.400 0.399 0.000 2.059 159 K HA -0.235 nan 4.320 nan 0.000 0.212 159 K C 0.219 176.785 176.600 -0.057 0.000 1.050 159 K CA 5.159 61.512 56.287 0.109 0.000 0.927 159 K CB -1.612 30.959 32.500 0.118 0.000 0.714 159 K HN 0.539 9.070 8.250 0.469 0.000 0.447 160 P HA -0.223 nan 4.420 nan 0.000 0.214 160 P C 1.616 178.805 177.300 -0.184 0.000 1.163 160 P CA 3.054 66.096 63.100 -0.097 0.000 0.889 160 P CB -0.602 31.066 31.700 -0.055 0.000 0.790 161 E N -2.889 117.224 120.200 -0.144 0.000 2.204 161 E HA -0.242 nan 4.350 nan 0.000 0.195 161 E C 2.515 178.884 176.600 -0.384 0.000 0.990 161 E CA 2.854 59.112 56.400 -0.236 0.000 0.821 161 E CB -0.634 29.008 29.700 -0.096 0.000 0.750 161 E HN -0.057 8.276 8.360 -0.045 0.000 0.477 162 V N -0.544 119.119 119.914 -0.419 0.000 2.535 162 V HA -0.272 nan 4.120 nan 0.000 0.246 162 V C 1.924 177.681 176.094 -0.561 0.000 1.045 162 V CA 3.597 65.468 62.300 -0.715 0.000 1.058 162 V CB -0.451 30.904 31.823 -0.780 0.000 0.689 162 V HN -0.086 7.821 8.190 -0.281 0.115 0.461 163 E N -0.501 119.476 120.200 -0.372 0.000 2.150 163 E HA -0.349 nan 4.350 nan 0.000 0.193 163 E C 2.346 178.824 176.600 -0.202 0.000 0.985 163 E CA 3.579 59.832 56.400 -0.245 0.000 0.814 163 E CB -0.466 29.135 29.700 -0.164 0.000 0.752 163 E HN 0.113 8.277 8.360 -0.328 0.000 0.466 164 R N -0.299 120.023 120.500 -0.296 0.000 2.096 164 R HA -0.303 nan 4.340 nan 0.000 0.229 164 R C 2.276 178.484 176.300 -0.153 0.000 1.134 164 R CA 3.667 59.559 56.100 -0.348 0.000 0.917 164 R CB -0.263 29.451 30.300 -0.976 0.000 0.832 164 R HN -0.036 8.015 8.270 -0.343 0.013 0.430 165 V N -1.502 118.303 119.914 -0.181 0.000 2.594 165 V HA -0.272 nan 4.120 nan 0.000 0.253 165 V C 1.566 177.626 176.094 -0.057 0.000 1.069 165 V CA 3.034 65.323 62.300 -0.018 0.000 1.082 165 V CB -0.612 31.212 31.823 0.001 0.000 0.680 165 V HN -0.645 7.362 8.190 -0.306 0.000 0.469 166 A N -0.715 122.026 122.820 -0.133 0.000 1.898 166 A HA -0.304 nan 4.320 nan 0.000 0.216 166 A C 1.915 179.568 177.584 0.114 0.000 1.181 166 A CA 3.245 55.245 52.037 -0.062 0.000 0.620 166 A CB -0.665 18.317 19.000 -0.030 0.000 0.819 166 A HN -0.186 7.735 8.150 -0.220 0.097 0.442 167 R N -2.185 118.389 120.500 0.122 0.000 2.092 167 R HA -0.317 nan 4.340 nan 0.000 0.231 167 R C 2.235 178.574 176.300 0.064 0.000 1.119 167 R CA 3.366 59.550 56.100 0.141 0.000 0.970 167 R CB -0.116 30.296 30.300 0.187 0.000 0.864 167 R HN -0.319 7.987 8.270 0.060 0.000 0.440 168 V N -0.686 119.269 119.914 0.069 0.000 2.392 168 V HA -0.373 nan 4.120 nan 0.000 0.249 168 V C 1.934 178.005 176.094 -0.039 0.000 1.059 168 V CA 4.241 66.561 62.300 0.034 0.000 1.051 168 V CB -1.114 30.733 31.823 0.040 0.000 0.658 168 V HN -0.414 7.834 8.190 0.098 0.000 0.455 169 A N -0.216 122.534 122.820 -0.116 0.000 1.898 169 A HA -0.175 nan 4.320 nan 0.000 0.216 169 A C 2.128 179.511 177.584 -0.334 0.000 1.181 169 A CA 2.985 54.870 52.037 -0.254 0.000 0.620 169 A CB -0.778 17.975 19.000 -0.412 0.000 0.819 169 A HN -0.684 7.301 8.150 -0.087 0.113 0.442 170 F N -2.075 117.685 119.950 -0.317 0.000 2.149 170 F HA -0.292 nan 4.527 nan 0.000 0.294 170 F C 2.266 177.889 175.800 -0.295 0.000 1.095 170 F CA 4.350 62.079 58.000 -0.451 0.000 1.276 170 F CB -0.221 38.106 39.000 -1.122 0.000 1.023 170 F HN -0.387 7.725 8.300 -0.165 0.089 0.480 171 E N -1.313 118.852 120.200 -0.059 0.000 2.160 171 E HA -0.398 nan 4.350 nan 0.000 0.195 171 E C 2.503 179.139 176.600 0.060 0.000 0.991 171 E CA 2.779 59.215 56.400 0.059 0.000 0.810 171 E CB -0.768 28.995 29.700 0.105 0.000 0.742 171 E HN 0.442 8.733 8.360 -0.115 0.000 0.466 172 A N -2.030 120.811 122.820 0.035 0.000 2.015 172 A HA -0.128 nan 4.320 nan 0.000 0.219 172 A C 2.206 179.813 177.584 0.038 0.000 1.163 172 A CA 2.423 54.509 52.037 0.082 0.000 0.646 172 A CB -0.759 18.276 19.000 0.059 0.000 0.806 172 A HN 0.206 8.143 8.150 -0.009 0.208 0.448 173 A N -0.573 122.240 122.820 -0.012 0.000 1.873 173 A HA -0.243 nan 4.320 nan 0.000 0.215 173 A C 2.028 179.606 177.584 -0.009 0.000 1.186 173 A CA 2.574 54.593 52.037 -0.030 0.000 0.616 173 A CB -0.641 18.326 19.000 -0.055 0.000 0.823 173 A HN -0.277 7.732 8.150 -0.042 0.117 0.442 174 R N -3.317 117.200 120.500 0.029 0.000 2.133 174 R HA -0.392 nan 4.340 nan 0.000 0.247 174 R C 1.277 177.586 176.300 0.015 0.000 1.151 174 R CA 2.924 59.048 56.100 0.040 0.000 0.971 174 R CB -0.128 30.218 30.300 0.076 0.000 0.866 174 R HN -0.062 8.233 8.270 0.042 0.000 0.447 175 K N -5.163 115.241 120.400 0.008 0.000 2.418 175 K HA -0.130 nan 4.320 nan 0.000 0.195 175 K C 0.703 177.288 176.600 -0.024 0.000 1.035 175 K CA 1.143 57.422 56.287 -0.013 0.000 1.003 175 K CB 0.306 32.785 32.500 -0.034 0.000 0.793 175 K HN -0.530 7.699 8.250 0.018 0.031 0.494 176 R N -2.235 118.248 120.500 -0.028 0.000 3.361 176 R HA 0.338 nan 4.340 nan 0.000 0.188 176 R C 1.141 177.396 176.300 -0.075 0.000 1.441 176 R CA -1.701 54.375 56.100 -0.040 0.000 0.810 176 R CB 0.682 30.966 30.300 -0.027 0.000 1.658 176 R HN -0.154 7.937 8.270 -0.026 0.163 0.483 177 R N 0.085 120.511 120.500 -0.123 0.000 2.346 177 R HA -0.122 nan 4.340 nan 0.000 0.208 177 R C 0.069 176.111 176.300 -0.431 0.000 1.052 177 R CA 0.464 56.427 56.100 -0.230 0.000 1.116 177 R CB -0.942 29.219 30.300 -0.231 0.000 1.003 177 R HN -0.038 8.330 8.270 -0.100 -0.158 0.482 178 K N -4.591 115.643 120.400 -0.276 0.000 3.125 178 K HA -0.367 nan 4.320 nan 0.000 0.268 178 K C -1.752 174.708 176.600 -0.233 0.000 1.078 178 K CA 1.136 57.309 56.287 -0.190 0.000 0.775 178 K CB -2.281 30.173 32.500 -0.076 0.000 1.253 178 K HN -0.415 7.661 8.250 -0.167 0.075 0.486 179 H N -4.654 114.427 119.070 0.019 0.000 2.856 179 H HA 0.646 nan 4.556 nan 0.000 0.355 179 H C -1.853 173.458 175.328 -0.028 0.000 1.079 179 H CA -1.878 54.175 56.048 0.007 0.000 1.240 179 H CB 2.587 32.353 29.762 0.008 0.000 1.701 179 H HN -0.585 7.774 8.280 -0.302 -0.260 0.527 180 V N 3.196 123.142 119.914 0.054 0.000 2.547 180 V HA 0.616 nan 4.120 nan 0.000 0.299 180 V C -1.290 174.765 176.094 -0.065 0.000 1.040 180 V CA -1.130 61.101 62.300 -0.114 0.000 0.913 180 V CB 1.745 33.334 31.823 -0.389 0.000 0.992 180 V HN 0.683 8.928 8.190 0.092 0.000 0.449 181 V N 6.589 126.458 119.914 -0.076 0.000 2.407 181 V HA 0.420 nan 4.120 nan 0.000 0.291 181 V C -1.751 174.262 176.094 -0.135 0.000 1.018 181 V CA -1.537 60.717 62.300 -0.077 0.000 0.842 181 V CB 2.035 33.873 31.823 0.024 0.000 0.996 181 V HN 0.378 8.523 8.190 -0.075 0.000 0.426 182 S N 6.354 121.946 115.700 -0.181 0.000 2.585 182 S HA 0.762 nan 4.470 nan 0.000 0.277 182 S C -1.513 173.109 174.600 0.036 0.000 1.241 182 S CA -1.308 56.885 58.200 -0.013 0.000 1.041 182 S CB 1.699 64.946 63.200 0.078 0.000 0.987 182 S HN 0.373 8.484 8.310 -0.332 0.000 0.512 183 V N 4.773 124.721 119.914 0.056 0.000 2.417 183 V HA 0.554 nan 4.120 nan 0.000 0.291 183 V C -1.876 174.216 176.094 -0.004 0.000 1.024 183 V CA -0.948 61.346 62.300 -0.009 0.000 0.861 183 V CB 0.637 32.426 31.823 -0.057 0.000 0.985 183 V HN -0.045 8.214 8.190 0.115 0.000 0.436 184 D N 6.042 126.469 120.400 0.045 0.000 2.825 184 D HA 0.234 nan 4.640 nan 0.000 0.327 184 D C -2.600 173.856 176.300 0.260 0.000 1.277 184 D CA -1.166 52.907 54.000 0.122 0.000 0.950 184 D CB 2.870 43.759 40.800 0.148 0.000 1.438 184 D HN 0.308 8.690 8.370 0.019 0.000 0.526 185 K N -2.734 117.860 120.400 0.323 0.000 3.237 185 K HA 0.338 nan 4.320 nan 0.000 0.197 185 K C -0.406 176.357 176.600 0.272 0.000 1.133 185 K CA -1.698 54.765 56.287 0.294 0.000 0.944 185 K CB -1.178 31.460 32.500 0.230 0.000 0.952 185 K HN 0.267 8.690 8.250 0.288 0.000 0.515 186 A N 1.588 124.655 122.820 0.411 0.000 2.067 186 A HA -0.223 nan 4.320 nan 0.000 0.219 186 A C 0.508 178.230 177.584 0.229 0.000 1.158 186 A CA 2.812 55.047 52.037 0.329 0.000 0.661 186 A CB -0.560 18.643 19.000 0.339 0.000 0.801 186 A HN -0.247 8.428 8.150 0.559 -0.189 0.452 187 N N -4.889 113.900 118.700 0.149 0.000 2.461 187 N HA -0.086 nan 4.740 nan 0.000 0.188 187 N C 0.040 175.515 175.510 -0.059 0.000 1.134 187 N CA 0.789 53.810 53.050 -0.047 0.000 0.878 187 N CB -0.073 38.194 38.487 -0.366 0.000 0.972 187 N HN -0.020 8.437 8.380 0.197 0.042 0.456 188 V N -3.280 116.624 119.914 -0.016 0.000 3.141 188 V HA 0.156 nan 4.120 nan 0.000 0.225 188 V C -0.122 175.991 176.094 0.032 0.000 1.352 188 V CA 1.195 63.489 62.300 -0.009 0.000 1.316 188 V CB 1.767 33.576 31.823 -0.024 0.000 1.126 188 V HN -0.586 7.579 8.190 0.019 0.037 0.493 189 L N -1.014 120.249 121.223 0.067 0.000 2.360 189 L HA 0.247 nan 4.340 nan 0.000 0.271 189 L C 1.070 178.002 176.870 0.102 0.000 1.057 189 L CA -0.951 53.934 54.840 0.075 0.000 0.803 189 L CB 1.769 43.879 42.059 0.084 0.000 1.207 189 L HN 0.002 8.284 8.230 0.087 0.000 0.445 190 E N 1.012 121.265 120.200 0.088 0.000 2.276 190 E HA -0.122 nan 4.350 nan 0.000 0.193 190 E C 1.641 178.344 176.600 0.172 0.000 0.983 190 E CA 2.224 58.691 56.400 0.112 0.000 0.861 190 E CB -0.715 29.024 29.700 0.065 0.000 0.817 190 E HN 0.330 8.727 8.360 0.063 0.000 0.485 191 V N 0.970 120.974 119.914 0.150 0.000 2.317 191 V HA -0.348 nan 4.120 nan 0.000 0.251 191 V C 2.225 178.534 176.094 0.358 0.000 1.065 191 V CA 4.673 67.115 62.300 0.235 0.000 1.049 191 V CB -0.772 31.122 31.823 0.119 0.000 0.651 191 V HN 0.195 8.440 8.190 0.091 0.000 0.450 192 G N -4.510 104.448 108.800 0.263 0.000 2.484 192 G HA2 -0.274 nan 3.960 nan 0.000 0.218 192 G HA3 -0.274 nan 3.960 nan 0.000 0.218 192 G C 1.255 176.345 174.900 0.316 0.000 1.130 192 G CA 1.703 46.978 45.100 0.292 0.000 0.784 192 G HN 0.440 8.845 8.290 0.192 0.000 0.543 193 E N 2.729 123.096 120.200 0.278 0.000 2.107 193 E HA -0.215 nan 4.350 nan 0.000 0.191 193 E C 1.657 178.422 176.600 0.274 0.000 0.982 193 E CA 2.174 58.717 56.400 0.238 0.000 0.809 193 E CB -0.076 29.740 29.700 0.192 0.000 0.756 193 E HN -0.474 7.906 8.360 0.249 0.129 0.459 194 F N 1.918 121.969 119.950 0.168 0.000 2.031 194 F HA -0.368 nan 4.527 nan 0.000 0.295 194 F C 1.509 177.425 175.800 0.192 0.000 1.133 194 F CA 3.122 61.216 58.000 0.156 0.000 1.188 194 F CB 0.057 39.155 39.000 0.164 0.000 0.974 194 F HN -0.203 8.379 8.300 0.469 0.000 0.473 195 W N -1.531 119.791 121.300 0.037 0.000 2.290 195 W HA -0.566 nan 4.660 nan 0.000 0.318 195 W C 1.566 178.067 176.519 -0.031 0.000 1.248 195 W CA 4.352 61.672 57.345 -0.042 0.000 1.263 195 W CB -0.122 29.404 29.460 0.109 0.000 1.147 195 W HN 0.369 8.928 8.180 0.632 0.000 0.494 196 R N -1.667 119.015 120.500 0.304 0.000 2.081 196 R HA -0.449 nan 4.340 nan 0.000 0.235 196 R C 1.984 178.315 176.300 0.052 0.000 1.131 196 R CA 3.733 59.959 56.100 0.211 0.000 0.960 196 R CB 0.020 30.394 30.300 0.124 0.000 0.856 196 R HN -0.548 7.858 8.270 0.362 0.081 0.436 197 K N -2.871 117.523 120.400 -0.009 0.000 2.103 197 K HA -0.168 nan 4.320 nan 0.000 0.204 197 K C 2.361 178.901 176.600 -0.099 0.000 1.052 197 K CA 2.944 59.208 56.287 -0.039 0.000 0.945 197 K CB -0.602 31.892 32.500 -0.009 0.000 0.722 197 K HN -0.168 8.014 8.250 0.018 0.079 0.443 198 T N 3.338 117.745 114.554 -0.244 0.000 2.674 198 T HA -0.241 nan 4.350 nan 0.000 0.265 198 T C 2.108 176.674 174.700 -0.223 0.000 1.039 198 T CA 4.774 66.686 62.100 -0.313 0.000 1.150 198 T CB -0.494 68.031 68.868 -0.572 0.000 0.864 198 T HN -0.299 7.750 8.240 -0.318 0.000 0.427 199 V N -0.041 119.732 119.914 -0.233 0.000 2.660 199 V HA -0.355 nan 4.120 nan 0.000 0.257 199 V C 2.197 178.355 176.094 0.106 0.000 1.088 199 V CA 4.056 66.313 62.300 -0.071 0.000 1.106 199 V CB -1.099 30.678 31.823 -0.077 0.000 0.686 199 V HN 0.066 8.066 8.190 -0.317 0.000 0.481 200 E N -1.931 118.324 120.200 0.092 0.000 2.250 200 E HA -0.100 nan 4.350 nan 0.000 0.192 200 E C 1.488 178.107 176.600 0.031 0.000 0.986 200 E CA 2.025 58.497 56.400 0.120 0.000 0.849 200 E CB -0.365 29.407 29.700 0.120 0.000 0.797 200 E HN -0.443 7.772 8.360 0.037 0.166 0.482 201 E N -0.064 120.122 120.200 -0.022 0.000 2.028 201 E HA -0.146 nan 4.350 nan 0.000 0.190 201 E C 2.643 179.199 176.600 -0.073 0.000 0.984 201 E CA 2.787 59.157 56.400 -0.049 0.000 0.800 201 E CB 0.583 30.242 29.700 -0.068 0.000 0.758 201 E HN -0.297 7.947 8.360 -0.039 0.093 0.448 202 V N -1.224 118.642 119.914 -0.080 0.000 2.594 202 V HA -0.279 nan 4.120 nan 0.000 0.253 202 V C 2.201 178.156 176.094 -0.232 0.000 1.069 202 V CA 3.836 66.074 62.300 -0.102 0.000 1.082 202 V CB -0.883 30.915 31.823 -0.042 0.000 0.680 202 V HN 0.208 8.353 8.190 -0.075 0.000 0.469 203 G N -2.138 106.520 108.800 -0.237 0.000 2.598 203 G HA2 -0.224 nan 3.960 nan 0.000 0.215 203 G HA3 -0.224 nan 3.960 nan 0.000 0.215 203 G C 1.144 175.937 174.900 -0.180 0.000 1.131 203 G CA 1.340 46.203 45.100 -0.395 0.000 0.785 203 G HN -0.355 7.762 8.290 -0.074 0.128 0.539 204 R N 1.302 121.726 120.500 -0.125 0.000 2.115 204 R HA -0.214 nan 4.340 nan 0.000 0.230 204 R C 1.875 178.086 176.300 -0.148 0.000 1.111 204 R CA 2.230 58.273 56.100 -0.095 0.000 0.976 204 R CB -0.030 30.224 30.300 -0.077 0.000 0.870 204 R HN 0.200 8.229 8.270 -0.117 0.170 0.445 205 G N -3.393 105.254 108.800 -0.255 0.000 2.650 205 G HA2 -0.079 nan 3.960 nan 0.000 0.214 205 G HA3 -0.079 nan 3.960 nan 0.000 0.214 205 G C -0.520 174.048 174.900 -0.554 0.000 1.136 205 G CA 0.504 45.346 45.100 -0.430 0.000 0.789 205 G HN -0.427 7.682 8.290 -0.245 0.034 0.536 206 Y N -0.984 119.172 120.300 -0.239 0.000 2.685 206 Y HA 0.387 nan 4.550 nan 0.000 0.339 206 Y C -1.569 174.290 175.900 -0.070 0.000 0.961 206 Y CA -3.163 54.840 58.100 -0.162 0.000 1.330 206 Y CB -1.051 37.269 38.460 -0.233 0.000 1.269 206 Y HN -0.530 7.517 8.280 -0.112 0.166 0.566 207 P HA -0.309 nan 4.420 nan 0.000 0.219 207 P C -0.658 176.683 177.300 0.068 0.000 1.147 207 P CA 2.200 65.323 63.100 0.039 0.000 0.821 207 P CB -0.711 30.992 31.700 0.004 0.000 0.771 208 D N -4.405 116.046 120.400 0.085 0.000 2.349 208 D HA -0.089 nan 4.640 nan 0.000 0.224 208 D C -0.554 175.807 176.300 0.101 0.000 1.029 208 D CA -0.141 53.908 54.000 0.082 0.000 0.879 208 D CB -0.159 40.683 40.800 0.070 0.000 0.906 208 D HN 0.296 8.660 8.370 0.089 0.060 0.528 209 V N -0.670 119.328 119.914 0.140 0.000 2.656 209 V HA 0.220 nan 4.120 nan 0.000 0.307 209 V C -0.898 175.307 176.094 0.186 0.000 1.051 209 V CA -1.750 60.650 62.300 0.166 0.000 0.893 209 V CB 2.194 34.160 31.823 0.238 0.000 0.999 209 V HN -0.691 7.496 8.190 0.150 0.094 0.426 210 A N 6.925 129.856 122.820 0.185 0.000 2.331 210 A HA 0.437 nan 4.320 nan 0.000 0.283 210 A C -2.103 175.574 177.584 0.156 0.000 1.142 210 A CA -0.763 51.375 52.037 0.168 0.000 0.812 210 A CB 1.418 20.523 19.000 0.176 0.000 1.074 210 A HN 0.351 8.616 8.150 0.191 0.000 0.497 211 L N 1.300 122.600 121.223 0.130 0.000 2.346 211 L HA 0.688 nan 4.340 nan 0.000 0.274 211 L C -1.002 175.871 176.870 0.004 0.000 1.007 211 L CA -0.702 54.183 54.840 0.076 0.000 0.818 211 L CB 2.777 44.923 42.059 0.144 0.000 1.284 211 L HN 0.172 8.474 8.230 0.121 0.000 0.424 212 E N 4.796 124.928 120.200 -0.113 0.000 2.429 212 E HA 0.320 nan 4.350 nan 0.000 0.276 212 E C -2.143 174.291 176.600 -0.276 0.000 0.953 212 E CA -1.548 54.808 56.400 -0.073 0.000 0.787 212 E CB 3.706 33.389 29.700 -0.029 0.000 1.307 212 E HN 0.179 8.436 8.360 -0.173 0.000 0.458 213 H N -0.808 118.249 119.070 -0.023 0.000 2.797 213 H HA 0.799 nan 4.556 nan 0.000 0.372 213 H C -0.612 174.633 175.328 -0.139 0.000 1.168 213 H CA -0.807 55.206 56.048 -0.060 0.000 1.163 213 H CB 2.702 32.417 29.762 -0.077 0.000 1.778 213 H HN 0.187 8.563 8.280 0.160 0.000 0.551 214 Q N -0.567 119.179 119.800 -0.089 0.000 2.462 214 Q HA 0.295 nan 4.340 nan 0.000 0.285 214 Q C -2.281 173.563 176.000 -0.259 0.000 1.035 214 Q CA -1.067 54.635 55.803 -0.169 0.000 0.799 214 Q CB 4.875 33.606 28.738 -0.011 0.000 1.452 214 Q HN 0.625 8.863 8.270 -0.054 0.000 0.404 215 Y N -0.901 119.422 120.300 0.038 0.000 2.301 215 Y HA 0.205 nan 4.550 nan 0.000 0.325 215 Y C 0.583 176.412 175.900 -0.119 0.000 1.203 215 Y CA 0.143 58.228 58.100 -0.025 0.000 1.255 215 Y CB 0.480 38.929 38.460 -0.018 0.000 1.232 215 Y HN 0.068 8.328 8.280 -0.033 0.000 0.501 216 V N 3.105 122.949 119.914 -0.116 0.000 2.453 216 V HA -0.489 nan 4.120 nan 0.000 0.252 216 V C 0.276 176.224 176.094 -0.243 0.000 1.068 216 V CA 3.327 65.412 62.300 -0.358 0.000 1.070 216 V CB -0.114 31.105 31.823 -1.008 0.000 0.664 216 V HN 0.011 8.152 8.190 -0.083 0.000 0.461 217 D N -1.648 118.656 120.400 -0.160 0.000 2.162 217 D HA -0.268 nan 4.640 nan 0.000 0.203 217 D C 1.530 177.787 176.300 -0.071 0.000 0.967 217 D CA 3.253 57.183 54.000 -0.118 0.000 0.840 217 D CB -1.064 39.676 40.800 -0.099 0.000 0.972 217 D HN 0.143 8.411 8.370 -0.132 0.023 0.482 218 A N -0.994 121.823 122.820 -0.005 0.000 1.968 218 A HA -0.100 nan 4.320 nan 0.000 0.217 218 A C 1.829 179.420 177.584 0.011 0.000 1.169 218 A CA 2.555 54.583 52.037 -0.015 0.000 0.638 218 A CB -0.477 18.586 19.000 0.105 0.000 0.812 218 A HN -0.459 7.641 8.150 0.057 0.084 0.446 219 M N -0.615 119.018 119.600 0.055 0.000 2.254 219 M HA -0.297 nan 4.480 nan 0.000 0.265 219 M C 1.328 177.594 176.300 -0.057 0.000 1.066 219 M CA 2.154 57.474 55.300 0.033 0.000 1.123 219 M CB -0.182 32.345 32.600 -0.121 0.000 1.388 219 M HN -0.017 8.280 8.290 0.011 0.000 0.425 220 A N -0.704 122.058 122.820 -0.096 0.000 1.972 220 A HA -0.266 nan 4.320 nan 0.000 0.219 220 A C 1.812 179.358 177.584 -0.065 0.000 1.169 220 A CA 2.893 54.876 52.037 -0.090 0.000 0.635 220 A CB -0.771 18.169 19.000 -0.101 0.000 0.810 220 A HN 0.175 8.257 8.150 -0.113 0.000 0.446 221 M N -4.468 115.078 119.600 -0.090 0.000 2.334 221 M HA -0.216 nan 4.480 nan 0.000 0.266 221 M C 2.101 178.365 176.300 -0.059 0.000 1.082 221 M CA 3.437 58.672 55.300 -0.108 0.000 1.141 221 M CB 0.217 32.708 32.600 -0.182 0.000 1.380 221 M HN -0.776 7.346 8.290 -0.110 0.103 0.440 222 H N 0.365 119.472 119.070 0.061 0.000 2.423 222 H HA -0.150 nan 4.556 nan 0.000 0.297 222 H C 2.891 178.320 175.328 0.167 0.000 1.075 222 H CA 3.825 59.963 56.048 0.150 0.000 1.342 222 H CB -0.034 29.926 29.762 0.331 0.000 1.395 222 H HN -0.199 7.980 8.280 -0.037 0.078 0.530 223 L N -2.518 118.809 121.223 0.173 0.000 2.456 223 L HA -0.214 nan 4.340 nan 0.000 0.224 223 L C 0.878 177.806 176.870 0.097 0.000 1.148 223 L CA 2.585 57.465 54.840 0.068 0.000 0.825 223 L CB -0.342 41.671 42.059 -0.076 0.000 0.937 223 L HN -0.163 8.124 8.230 0.095 0.000 0.450 224 V N -2.933 117.027 119.914 0.077 0.000 3.151 224 V HA 0.051 nan 4.120 nan 0.000 0.241 224 V C 0.829 176.956 176.094 0.054 0.000 1.173 224 V CA 1.167 63.489 62.300 0.037 0.000 1.154 224 V CB 0.618 32.425 31.823 -0.027 0.000 0.898 224 V HN -0.560 7.530 8.190 0.067 0.141 0.473 225 R N -2.135 118.425 120.500 0.100 0.000 2.075 225 R HA -0.082 nan 4.340 nan 0.000 0.226 225 R C 0.708 177.206 176.300 0.330 0.000 1.114 225 R CA 1.930 58.143 56.100 0.189 0.000 0.972 225 R CB 1.339 31.722 30.300 0.138 0.000 0.869 225 R HN -0.026 8.296 8.270 0.087 0.000 0.437 226 S N -3.661 112.189 115.700 0.251 0.000 2.472 226 S HA 0.504 nan 4.470 nan 0.000 0.191 226 S C -1.492 173.169 174.600 0.101 0.000 1.244 226 S CA -2.784 55.506 58.200 0.150 0.000 1.227 226 S CB 0.707 63.953 63.200 0.076 0.000 1.381 226 S HN -0.348 8.017 8.310 0.265 0.105 0.394 227 P HA -0.116 nan 4.420 nan 0.000 0.223 227 P C 0.070 177.491 177.300 0.203 0.000 1.151 227 P CA 1.533 64.768 63.100 0.225 0.000 0.787 227 P CB -0.057 31.793 31.700 0.250 0.000 0.788 228 A N -2.477 120.417 122.820 0.123 0.000 2.247 228 A HA -0.117 nan 4.320 nan 0.000 0.205 228 A C -0.364 177.190 177.584 -0.050 0.000 1.261 228 A CA 0.550 52.637 52.037 0.083 0.000 0.853 228 A CB -1.302 17.724 19.000 0.045 0.000 0.793 228 A HN 0.015 8.207 8.150 0.113 0.025 0.487 229 R N -2.550 117.786 120.500 -0.274 0.000 2.437 229 R HA 0.068 nan 4.340 nan 0.000 0.257 229 R C -0.301 175.633 176.300 -0.609 0.000 0.927 229 R CA 0.318 56.102 56.100 -0.527 0.000 1.078 229 R CB 0.909 30.733 30.300 -0.793 0.000 1.161 229 R HN -0.444 7.532 8.270 -0.313 0.106 0.529 230 F N -1.619 118.323 119.950 -0.014 0.000 2.556 230 F HA 0.174 nan 4.527 nan 0.000 0.327 230 F C -1.284 174.599 175.800 0.138 0.000 1.059 230 F CA -0.750 57.254 58.000 0.007 0.000 0.953 230 F CB 1.907 40.823 39.000 -0.139 0.000 1.227 230 F HN -0.771 7.520 8.300 0.069 0.051 0.478 231 D N 0.286 120.894 120.400 0.347 0.000 3.013 231 D HA 0.059 nan 4.640 nan 0.000 0.256 231 D C -1.104 175.302 176.300 0.177 0.000 1.573 231 D CA 0.358 54.484 54.000 0.209 0.000 1.197 231 D CB 1.601 42.431 40.800 0.049 0.000 1.041 231 D HN -0.078 8.512 8.370 0.367 0.000 0.304 232 V N -0.603 119.368 119.914 0.095 0.000 2.547 232 V HA 0.541 nan 4.120 nan 0.000 0.299 232 V C -1.118 174.977 176.094 0.002 0.000 1.040 232 V CA -0.808 61.515 62.300 0.038 0.000 0.913 232 V CB 2.289 34.084 31.823 -0.046 0.000 0.992 232 V HN -0.168 8.071 8.190 0.081 0.000 0.449 233 V N 6.187 126.088 119.914 -0.022 0.000 2.540 233 V HA 0.687 nan 4.120 nan 0.000 0.302 233 V C -2.058 173.998 176.094 -0.064 0.000 1.035 233 V CA -1.305 60.939 62.300 -0.093 0.000 0.873 233 V CB 2.402 34.111 31.823 -0.191 0.000 0.992 233 V HN 0.382 8.578 8.190 0.010 0.000 0.428 234 V N 8.159 128.043 119.914 -0.051 0.000 2.604 234 V HA 0.893 nan 4.120 nan 0.000 0.305 234 V C -2.756 173.421 176.094 0.138 0.000 1.043 234 V CA -2.188 60.125 62.300 0.022 0.000 0.888 234 V CB 3.420 35.212 31.823 -0.052 0.000 0.995 234 V HN 0.308 8.459 8.190 -0.064 0.000 0.429 235 T N 7.971 122.623 114.554 0.162 0.000 2.731 235 T HA 0.672 nan 4.350 nan 0.000 0.300 235 T C -1.340 173.346 174.700 -0.023 0.000 1.283 235 T CA -1.239 60.895 62.100 0.057 0.000 1.005 235 T CB 3.461 72.333 68.868 0.007 0.000 1.420 235 T HN 0.233 8.561 8.240 0.146 0.000 0.503 236 G N -0.428 108.133 108.800 -0.398 0.000 2.516 236 G HA2 0.283 nan 3.960 nan 0.000 0.276 236 G HA3 0.283 nan 3.960 nan 0.000 0.276 236 G C -0.716 174.133 174.900 -0.084 0.000 1.390 236 G CA -0.293 44.643 45.100 -0.274 0.000 1.050 236 G HN 0.271 8.237 8.290 -0.539 0.000 0.519 237 N N 0.980 119.653 118.700 -0.045 0.000 2.051 237 N HA -0.190 nan 4.740 nan 0.000 0.192 237 N C 2.190 177.632 175.510 -0.112 0.000 1.049 237 N CA 3.030 56.066 53.050 -0.024 0.000 0.845 237 N CB 0.073 38.564 38.487 0.008 0.000 1.031 237 N HN -0.424 7.980 8.380 0.041 0.000 0.425 238 I N -0.932 119.404 120.570 -0.390 0.000 2.315 238 I HA -0.332 nan 4.170 nan 0.000 0.248 238 I C 1.256 177.385 176.117 0.021 0.000 1.117 238 I CA 3.151 64.277 61.300 -0.289 0.000 1.404 238 I CB 0.034 37.724 38.000 -0.516 0.000 1.071 238 I HN 0.120 7.992 8.210 -0.565 0.000 0.419 239 F N -2.193 117.674 119.950 -0.138 0.000 2.325 239 F HA -0.079 nan 4.527 nan 0.000 0.299 239 F C 1.928 177.683 175.800 -0.075 0.000 1.090 239 F CA 0.783 58.717 58.000 -0.110 0.000 1.392 239 F CB -1.713 37.197 39.000 -0.149 0.000 1.053 239 F HN -0.202 7.889 8.300 -0.347 0.000 0.521 240 G N -0.212 108.654 108.800 0.110 0.000 2.421 240 G HA2 -0.368 nan 3.960 nan 0.000 0.217 240 G HA3 -0.368 nan 3.960 nan 0.000 0.217 240 G C 0.774 175.725 174.900 0.085 0.000 1.143 240 G CA 1.853 47.001 45.100 0.080 0.000 0.784 240 G HN 0.338 8.463 8.290 0.051 0.195 0.541 241 D N 2.426 122.889 120.400 0.104 0.000 2.117 241 D HA -0.147 nan 4.640 nan 0.000 0.198 241 D C 2.193 178.552 176.300 0.099 0.000 0.982 241 D CA 2.739 56.810 54.000 0.117 0.000 0.828 241 D CB 0.005 40.915 40.800 0.183 0.000 0.967 241 D HN 0.059 8.472 8.370 0.100 0.017 0.464 242 I N 0.150 120.782 120.570 0.103 0.000 2.163 242 I HA -0.456 nan 4.170 nan 0.000 0.240 242 I C 1.785 177.928 176.117 0.043 0.000 1.081 242 I CA 4.064 65.407 61.300 0.073 0.000 1.353 242 I CB 0.331 38.378 38.000 0.080 0.000 1.054 242 I HN -0.020 8.266 8.210 0.127 0.000 0.407 243 L N -2.036 119.206 121.223 0.032 0.000 2.275 243 L HA -0.406 nan 4.340 nan 0.000 0.215 243 L C 2.715 179.605 176.870 0.032 0.000 1.119 243 L CA 3.067 57.906 54.840 -0.002 0.000 0.790 243 L CB -0.840 41.191 42.059 -0.047 0.000 0.919 243 L HN 0.018 8.281 8.230 0.054 0.000 0.443 244 S N 0.661 116.396 115.700 0.057 0.000 2.371 244 S HA -0.243 nan 4.470 nan 0.000 0.224 244 S C 2.093 176.735 174.600 0.069 0.000 1.029 244 S CA 4.101 62.347 58.200 0.077 0.000 0.978 244 S CB -0.424 62.817 63.200 0.068 0.000 0.833 244 S HN 0.384 8.620 8.310 0.058 0.108 0.466 245 D N 2.301 122.735 120.400 0.057 0.000 2.097 245 D HA -0.266 nan 4.640 nan 0.000 0.195 245 D C 2.177 178.506 176.300 0.048 0.000 0.989 245 D CA 3.007 57.037 54.000 0.049 0.000 0.827 245 D CB -0.319 40.507 40.800 0.043 0.000 0.966 245 D HN -0.698 7.707 8.370 0.058 0.000 0.456 246 L N -1.396 119.851 121.223 0.041 0.000 2.012 246 L HA -0.319 nan 4.340 nan 0.000 0.210 246 L C 2.100 179.011 176.870 0.068 0.000 1.073 246 L CA 2.820 57.682 54.840 0.037 0.000 0.748 246 L CB -0.282 41.785 42.059 0.012 0.000 0.891 246 L HN -0.144 8.106 8.230 0.034 0.000 0.431 247 A N -2.437 120.445 122.820 0.102 0.000 2.024 247 A HA -0.349 nan 4.320 nan 0.000 0.220 247 A C 2.000 179.673 177.584 0.149 0.000 1.164 247 A CA 2.887 55.048 52.037 0.206 0.000 0.643 247 A CB -0.863 18.342 19.000 0.342 0.000 0.806 247 A HN 0.047 8.137 8.150 0.083 0.110 0.451 248 S N -3.389 112.364 115.700 0.089 0.000 2.595 248 S HA -0.142 nan 4.470 nan 0.000 0.235 248 S C 1.500 176.131 174.600 0.052 0.000 0.974 248 S CA 2.206 60.440 58.200 0.057 0.000 0.942 248 S CB 0.181 63.409 63.200 0.046 0.000 0.766 248 S HN -0.169 8.078 8.310 0.082 0.112 0.536 249 V N -4.986 114.963 119.914 0.059 0.000 3.506 249 V HA 0.172 nan 4.120 nan 0.000 0.263 249 V C 0.630 176.757 176.094 0.055 0.000 1.203 249 V CA 1.103 63.432 62.300 0.048 0.000 1.133 249 V CB -0.530 31.316 31.823 0.039 0.000 0.802 249 V HN -0.385 7.795 8.190 0.068 0.050 0.459 250 L N -0.684 120.584 121.223 0.076 0.000 2.083 250 L HA 0.018 nan 4.340 nan 0.000 0.209 250 L C -0.149 176.758 176.870 0.061 0.000 1.083 250 L CA 2.932 57.823 54.840 0.085 0.000 0.752 250 L CB -2.747 39.397 42.059 0.143 0.000 0.899 250 L HN -0.517 7.720 8.230 0.090 0.047 0.433 251 P HA -0.077 nan 4.420 nan 0.000 0.217 251 P C 0.668 178.001 177.300 0.054 0.000 1.151 251 P CA 1.276 64.400 63.100 0.040 0.000 0.828 251 P CB 0.333 32.052 31.700 0.031 0.000 0.788 252 G N -3.958 104.871 108.800 0.047 0.000 5.005 252 G HA2 -0.307 nan 3.960 nan 0.000 0.251 252 G HA3 -0.307 nan 3.960 nan 0.000 0.251 252 G C -0.734 174.189 174.900 0.038 0.000 1.536 252 G CA 0.002 45.128 45.100 0.042 0.000 1.060 252 G HN -0.505 7.811 8.290 0.044 0.000 0.683 253 S N 6.327 122.053 115.700 0.043 0.000 2.519 253 S HA -0.014 nan 4.470 nan 0.000 0.320 253 S C -0.151 174.472 174.600 0.039 0.000 1.179 253 S CA 0.289 58.510 58.200 0.034 0.000 1.173 253 S CB -0.587 62.635 63.200 0.037 0.000 1.224 253 S HN -0.389 7.911 8.310 0.052 0.040 0.542 254 L N 0.757 121.998 121.223 0.030 0.000 2.482 254 L HA 0.117 nan 4.340 nan 0.000 0.242 254 L C 0.891 177.783 176.870 0.037 0.000 1.210 254 L CA 0.044 54.906 54.840 0.037 0.000 0.819 254 L CB 0.094 42.173 42.059 0.033 0.000 1.203 254 L HN -0.370 7.874 8.230 0.024 0.000 0.495 255 G N -1.780 107.056 108.800 0.060 0.000 2.284 255 G HA2 -0.378 nan 3.960 nan 0.000 0.230 255 G HA3 -0.378 nan 3.960 nan 0.000 0.230 255 G C 0.848 175.818 174.900 0.118 0.000 1.021 255 G CA 0.357 45.514 45.100 0.094 0.000 0.619 255 G HN 0.386 8.713 8.290 0.062 0.000 0.510 256 L N 0.601 121.871 121.223 0.079 0.000 2.711 256 L HA -0.131 nan 4.340 nan 0.000 0.242 256 L C -0.214 176.711 176.870 0.092 0.000 1.153 256 L CA 0.825 55.718 54.840 0.089 0.000 0.898 256 L CB -0.935 41.201 42.059 0.127 0.000 1.044 256 L HN -0.186 8.002 8.230 0.068 0.083 0.437 257 L N -0.997 120.262 121.223 0.061 0.000 2.329 257 L HA 0.589 nan 4.340 nan 0.000 0.279 257 L C -2.265 174.608 176.870 0.006 0.000 1.014 257 L CA -3.062 51.797 54.840 0.032 0.000 0.814 257 L CB 2.357 44.425 42.059 0.014 0.000 1.257 257 L HN -0.526 7.686 8.230 0.066 0.057 0.424 258 P HA 0.719 nan 4.420 nan 0.000 0.290 258 P C -1.861 175.446 177.300 0.012 0.000 1.283 258 P CA -1.723 61.388 63.100 0.017 0.000 0.869 258 P CB 1.319 33.052 31.700 0.055 0.000 1.100 259 S N -0.031 115.674 115.700 0.008 0.000 2.595 259 S HA 0.555 nan 4.470 nan 0.000 0.281 259 S C -2.157 172.414 174.600 -0.049 0.000 1.117 259 S CA -1.900 56.285 58.200 -0.025 0.000 0.873 259 S CB 1.883 65.056 63.200 -0.044 0.000 1.108 259 S HN 0.347 8.669 8.310 0.021 0.000 0.477 260 A N 1.861 124.591 122.820 -0.151 0.000 2.456 260 A HA 0.538 nan 4.320 nan 0.000 0.288 260 A C -2.370 174.970 177.584 -0.407 0.000 1.042 260 A CA -0.086 51.719 52.037 -0.387 0.000 0.738 260 A CB 3.100 21.879 19.000 -0.369 0.000 1.266 260 A HN 0.209 8.278 8.150 -0.134 0.000 0.407 261 S N 4.058 119.486 115.700 -0.453 0.000 2.480 261 S HA 0.915 nan 4.470 nan 0.000 0.286 261 S C -1.471 172.868 174.600 -0.434 0.000 1.180 261 S CA -0.519 57.468 58.200 -0.355 0.000 1.075 261 S CB 0.911 63.948 63.200 -0.271 0.000 0.996 261 S HN 0.424 8.402 8.310 -0.552 0.000 0.487 262 L N 2.513 123.496 121.223 -0.401 0.000 2.303 262 L HA 0.563 nan 4.340 nan 0.000 0.256 262 L C -1.403 175.091 176.870 -0.626 0.000 1.034 262 L CA -1.288 53.294 54.840 -0.430 0.000 0.832 262 L CB 4.060 45.900 42.059 -0.365 0.000 1.403 262 L HN -0.100 7.919 8.230 -0.353 0.000 0.419 263 G N -2.427 105.960 108.800 -0.687 0.000 2.403 263 G HA2 -0.067 nan 3.960 nan 0.000 0.223 263 G HA3 -0.067 nan 3.960 nan 0.000 0.223 263 G C -0.495 174.124 174.900 -0.468 0.000 1.287 263 G CA 0.627 45.062 45.100 -1.108 0.000 0.982 263 G HN -0.421 7.594 8.290 -0.459 0.000 0.471 264 R N 0.810 121.161 120.500 -0.248 0.000 2.093 264 R HA 0.038 nan 4.340 nan 0.000 0.224 264 R C 1.121 177.380 176.300 -0.068 0.000 1.101 264 R CA 1.299 57.367 56.100 -0.054 0.000 0.979 264 R CB 0.920 31.246 30.300 0.043 0.000 0.877 264 R HN -0.002 8.108 8.270 -0.266 0.000 0.441 265 G N -1.557 107.186 108.800 -0.095 0.000 2.582 265 G HA2 0.105 nan 3.960 nan 0.000 0.232 265 G HA3 0.105 nan 3.960 nan 0.000 0.232 265 G C -1.793 173.051 174.900 -0.093 0.000 1.458 265 G CA -1.181 43.875 45.100 -0.073 0.000 1.062 265 G HN -0.282 7.930 8.290 -0.130 0.000 0.566 266 T N 1.261 115.769 114.554 -0.077 0.000 2.779 266 T HA 0.223 nan 4.350 nan 0.000 0.296 266 T C -1.188 173.443 174.700 -0.116 0.000 0.938 266 T CA -1.775 60.285 62.100 -0.066 0.000 1.119 266 T CB -0.176 68.669 68.868 -0.039 0.000 0.891 266 T HN 0.018 8.221 8.240 -0.062 0.000 0.526 267 P HA 0.058 nan 4.420 nan 0.000 0.267 267 P C -1.813 175.297 177.300 -0.317 0.000 1.205 267 P CA -0.129 62.816 63.100 -0.258 0.000 0.765 267 P CB 0.327 31.927 31.700 -0.166 0.000 0.828 268 V N 2.981 122.611 119.914 -0.473 0.000 2.481 268 V HA 0.517 nan 4.120 nan 0.000 0.286 268 V C -1.012 174.704 176.094 -0.629 0.000 1.042 268 V CA -0.425 61.652 62.300 -0.372 0.000 0.928 268 V CB 1.583 33.234 31.823 -0.287 0.000 0.986 268 V HN -0.046 7.832 8.190 -0.521 0.000 0.462 269 F N 5.673 125.568 119.950 -0.092 0.000 2.532 269 F HA 0.774 nan 4.527 nan 0.000 0.321 269 F C -2.065 173.693 175.800 -0.071 0.000 1.089 269 F CA -1.553 56.405 58.000 -0.070 0.000 0.926 269 F CB 3.662 42.636 39.000 -0.044 0.000 1.168 269 F HN -0.217 8.157 8.300 0.123 0.000 0.459 270 E N -1.170 119.062 120.200 0.053 0.000 2.423 270 E HA 0.596 nan 4.350 nan 0.000 0.280 270 E C -3.055 173.518 176.600 -0.045 0.000 1.030 270 E CA -3.107 53.291 56.400 -0.003 0.000 0.812 270 E CB 2.443 32.117 29.700 -0.043 0.000 1.313 270 E HN 0.589 8.977 8.360 0.045 0.000 0.456 271 P HA 0.310 nan 4.420 nan 0.000 0.282 271 P C -0.949 176.187 177.300 -0.273 0.000 1.249 271 P CA -0.785 62.159 63.100 -0.261 0.000 0.806 271 P CB 0.632 32.025 31.700 -0.513 0.000 0.984 272 V N 3.535 123.339 119.914 -0.184 0.000 2.408 272 V HA 0.168 nan 4.120 nan 0.000 0.267 272 V C -1.380 174.683 176.094 -0.052 0.000 1.047 272 V CA 0.006 62.255 62.300 -0.085 0.000 0.937 272 V CB -1.415 30.398 31.823 -0.017 0.000 0.999 272 V HN 0.541 8.647 8.190 -0.140 0.000 0.472 273 H N 3.672 122.758 119.070 0.025 0.000 2.796 273 H HA -0.124 nan 4.556 nan 0.000 0.258 273 H C -2.085 173.261 175.328 0.030 0.000 1.221 273 H CA -0.711 55.352 56.048 0.024 0.000 1.791 273 H CB -0.473 29.300 29.762 0.019 0.000 1.855 273 H HN -0.276 8.014 8.280 0.016 0.000 0.487 274 G N -1.879 107.077 108.800 0.259 0.000 2.630 274 G HA2 0.093 nan 3.960 nan 0.000 0.223 274 G HA3 0.093 nan 3.960 nan 0.000 0.223 274 G C -0.340 174.681 174.900 0.202 0.000 1.434 274 G CA -0.957 44.262 45.100 0.199 0.000 1.057 274 G HN 0.075 8.471 8.290 0.177 0.000 0.570 275 S N 1.774 117.552 115.700 0.131 0.000 2.383 275 S HA -0.345 nan 4.470 nan 0.000 0.229 275 S C 0.564 175.196 174.600 0.054 0.000 1.030 275 S CA 2.634 60.898 58.200 0.108 0.000 1.002 275 S CB 0.118 63.387 63.200 0.115 0.000 0.829 275 S HN 0.441 8.822 8.310 0.119 0.000 0.467 276 A N -1.838 120.995 122.820 0.023 0.000 2.560 276 A HA -0.241 nan 4.320 nan 0.000 0.299 276 A C -1.465 176.123 177.584 0.006 0.000 1.484 276 A CA 0.114 52.143 52.037 -0.013 0.000 0.749 276 A CB -1.932 17.018 19.000 -0.083 0.000 1.072 276 A HN 0.289 8.463 8.150 0.039 0.000 0.426 277 P HA -0.260 nan 4.420 nan 0.000 0.217 277 P C 0.792 178.101 177.300 0.015 0.000 1.148 277 P CA 2.232 65.353 63.100 0.035 0.000 0.828 277 P CB -0.771 30.955 31.700 0.043 0.000 0.783 278 D N -3.339 117.063 120.400 0.004 0.000 2.203 278 D HA -0.281 nan 4.640 nan 0.000 0.199 278 D C 0.793 177.090 176.300 -0.004 0.000 0.997 278 D CA 2.546 56.543 54.000 -0.004 0.000 0.863 278 D CB -0.827 39.968 40.800 -0.009 0.000 0.928 278 D HN 0.396 8.740 8.370 0.004 0.028 0.458 279 I N -9.354 111.212 120.570 -0.006 0.000 4.050 279 I HA 0.366 nan 4.170 nan 0.000 0.327 279 I C -0.899 175.218 176.117 0.001 0.000 1.473 279 I CA -1.857 59.438 61.300 -0.008 0.000 1.124 279 I CB 0.691 38.677 38.000 -0.022 0.000 1.129 279 I HN -0.556 7.614 8.210 -0.007 0.035 0.428 280 A N 1.190 124.017 122.820 0.012 0.000 2.515 280 A HA -0.190 nan 4.320 nan 0.000 0.263 280 A C 0.220 177.818 177.584 0.024 0.000 1.096 280 A CA 1.266 53.318 52.037 0.025 0.000 0.769 280 A CB -1.107 17.917 19.000 0.041 0.000 1.040 280 A HN -0.376 7.674 8.150 0.015 0.108 0.505 281 G N 3.475 112.290 108.800 0.024 0.000 2.278 281 G HA2 -0.286 nan 3.960 nan 0.000 0.210 281 G HA3 -0.286 nan 3.960 nan 0.000 0.210 281 G C 0.359 175.270 174.900 0.018 0.000 1.000 281 G CA 0.067 45.181 45.100 0.023 0.000 0.635 281 G HN 0.228 8.908 8.290 0.022 -0.376 0.495 282 K N 0.849 121.257 120.400 0.013 0.000 2.305 282 K HA 0.008 nan 4.320 nan 0.000 0.199 282 K C 0.862 177.469 176.600 0.012 0.000 1.047 282 K CA 0.060 56.353 56.287 0.010 0.000 0.976 282 K CB 0.517 33.019 32.500 0.004 0.000 0.765 282 K HN -0.540 7.646 8.250 0.012 0.071 0.474 283 G N -1.591 107.218 108.800 0.014 0.000 2.132 283 G HA2 -0.349 nan 3.960 nan 0.000 0.234 283 G HA3 -0.349 nan 3.960 nan 0.000 0.234 283 G C -0.251 174.659 174.900 0.016 0.000 0.989 283 G CA 0.631 45.743 45.100 0.019 0.000 0.676 283 G HN -0.300 8.118 8.290 0.013 -0.120 0.522 284 I N -6.444 114.128 120.570 0.004 0.000 4.181 284 I HA 0.351 nan 4.170 nan 0.000 0.331 284 I C -1.008 175.095 176.117 -0.023 0.000 1.312 284 I CA -1.375 59.922 61.300 -0.005 0.000 1.146 284 I CB 0.428 38.422 38.000 -0.010 0.000 1.074 284 I HN -0.381 7.829 8.210 0.001 0.000 0.402 285 A N 1.605 124.411 122.820 -0.024 0.000 2.587 285 A HA -0.286 nan 4.320 nan 0.000 0.233 285 A C -0.924 176.624 177.584 -0.060 0.000 1.049 285 A CA 0.996 53.003 52.037 -0.049 0.000 0.754 285 A CB 0.313 19.295 19.000 -0.030 0.000 0.977 285 A HN -0.249 7.895 8.150 -0.012 0.000 0.509 286 N N 2.059 120.699 118.700 -0.100 0.000 2.434 286 N HA 0.215 nan 4.740 nan 0.000 0.272 286 N C -0.652 174.811 175.510 -0.078 0.000 1.040 286 N CA -3.431 49.529 53.050 -0.149 0.000 0.956 286 N CB 1.620 39.991 38.487 -0.193 0.000 1.108 286 N HN 0.163 8.472 8.380 -0.119 0.000 0.481 287 P HA 0.275 nan 4.420 nan 0.000 0.261 287 P C 0.525 177.854 177.300 0.049 0.000 1.268 287 P CA 0.362 63.491 63.100 0.050 0.000 0.833 287 P CB 0.657 32.429 31.700 0.121 0.000 1.231 288 T N 2.422 116.927 114.554 -0.082 0.000 2.759 288 T HA -0.304 nan 4.350 nan 0.000 0.269 288 T C 1.456 176.195 174.700 0.066 0.000 1.042 288 T CA 5.467 67.558 62.100 -0.016 0.000 1.140 288 T CB -0.619 68.153 68.868 -0.159 0.000 0.864 288 T HN 0.454 8.868 8.240 -0.236 -0.316 0.455 289 A N -0.687 122.174 122.820 0.069 0.000 1.970 289 A HA -0.091 nan 4.320 nan 0.000 0.216 289 A C 1.317 178.919 177.584 0.029 0.000 1.170 289 A CA 2.596 54.663 52.037 0.049 0.000 0.645 289 A CB -0.778 18.230 19.000 0.014 0.000 0.816 289 A HN 0.126 8.311 8.150 0.081 0.013 0.447 290 A N -0.078 122.770 122.820 0.048 0.000 1.855 290 A HA -0.253 nan 4.320 nan 0.000 0.215 290 A C 1.963 179.578 177.584 0.052 0.000 1.191 290 A CA 2.801 54.863 52.037 0.042 0.000 0.613 290 A CB -0.814 18.224 19.000 0.063 0.000 0.829 290 A HN -0.745 7.457 8.150 0.085 0.000 0.442 291 I N -1.969 118.647 120.570 0.077 0.000 2.248 291 I HA -0.542 nan 4.170 nan 0.000 0.248 291 I C 1.886 178.042 176.117 0.065 0.000 1.107 291 I CA 4.333 65.678 61.300 0.075 0.000 1.373 291 I CB -0.159 37.914 38.000 0.121 0.000 1.055 291 I HN 0.004 8.272 8.210 0.096 0.000 0.418 292 L N -4.042 117.229 121.223 0.080 0.000 2.492 292 L HA -0.198 nan 4.340 nan 0.000 0.223 292 L C 1.734 178.643 176.870 0.064 0.000 1.132 292 L CA 1.858 56.746 54.840 0.079 0.000 0.850 292 L CB -0.706 41.419 42.059 0.112 0.000 0.966 292 L HN -0.126 8.078 8.230 0.088 0.078 0.454 293 S N 0.623 116.358 115.700 0.059 0.000 2.414 293 S HA -0.231 nan 4.470 nan 0.000 0.227 293 S C 1.745 176.348 174.600 0.005 0.000 1.022 293 S CA 2.794 61.049 58.200 0.091 0.000 0.958 293 S CB -0.039 63.219 63.200 0.098 0.000 0.797 293 S HN -0.067 8.155 8.310 0.051 0.119 0.493 294 A N 1.871 124.674 122.820 -0.029 0.000 1.877 294 A HA -0.283 nan 4.320 nan 0.000 0.216 294 A C 1.503 179.017 177.584 -0.116 0.000 1.186 294 A CA 2.907 54.889 52.037 -0.091 0.000 0.620 294 A CB -0.907 18.068 19.000 -0.042 0.000 0.822 294 A HN 0.003 8.157 8.150 0.006 0.000 0.443 295 A N -2.714 120.077 122.820 -0.048 0.000 1.978 295 A HA -0.315 nan 4.320 nan 0.000 0.220 295 A C 2.084 179.623 177.584 -0.075 0.000 1.170 295 A CA 3.063 55.076 52.037 -0.041 0.000 0.636 295 A CB -0.797 18.207 19.000 0.007 0.000 0.810 295 A HN -0.288 7.855 8.150 -0.012 0.000 0.448 296 M N -3.281 116.285 119.600 -0.056 0.000 2.419 296 M HA -0.271 nan 4.480 nan 0.000 0.264 296 M C 1.921 178.061 176.300 -0.267 0.000 1.082 296 M CA 3.198 58.511 55.300 0.022 0.000 1.119 296 M CB -0.026 32.763 32.600 0.316 0.000 1.398 296 M HN -0.591 7.577 8.290 -0.019 0.110 0.453 297 M N 1.559 120.664 119.600 -0.826 0.000 2.123 297 M HA -0.305 nan 4.480 nan 0.000 0.263 297 M C 1.835 177.801 176.300 -0.557 0.000 1.069 297 M CA 3.907 58.367 55.300 -1.401 0.000 1.133 297 M CB -0.105 31.826 32.600 -1.114 0.000 1.356 297 M HN -0.501 7.296 8.290 -0.584 0.142 0.415 298 L N -1.275 119.801 121.223 -0.246 0.000 2.046 298 L HA -0.493 nan 4.340 nan 0.000 0.208 298 L C 1.839 178.654 176.870 -0.091 0.000 1.077 298 L CA 3.346 58.172 54.840 -0.024 0.000 0.747 298 L CB -0.512 41.542 42.059 -0.007 0.000 0.896 298 L HN -0.075 8.003 8.230 -0.253 0.000 0.432 299 E N -1.589 118.502 120.200 -0.181 0.000 2.072 299 E HA -0.332 nan 4.350 nan 0.000 0.190 299 E C 1.775 178.150 176.600 -0.374 0.000 0.982 299 E CA 2.663 58.900 56.400 -0.271 0.000 0.803 299 E CB 0.187 29.675 29.700 -0.353 0.000 0.755 299 E HN -0.402 7.852 8.360 -0.176 0.000 0.453 300 H N -3.379 115.664 119.070 -0.044 0.000 2.516 300 H HA 0.056 nan 4.556 nan 0.000 0.284 300 H C 0.331 175.622 175.328 -0.062 0.000 0.999 300 H CA 1.792 57.851 56.048 0.017 0.000 1.303 300 H CB 0.862 30.731 29.762 0.178 0.000 1.452 300 H HN -0.189 7.876 8.280 -0.176 0.110 0.530 301 A N -1.232 121.488 122.820 -0.167 0.000 1.871 301 A HA -0.049 nan 4.320 nan 0.000 0.211 301 A C 0.761 177.886 177.584 -0.765 0.000 1.207 301 A CA 2.254 53.972 52.037 -0.533 0.000 0.620 301 A CB 0.519 18.968 19.000 -0.918 0.000 0.860 301 A HN 0.129 8.010 8.150 -0.254 0.117 0.450 302 F N -3.243 116.699 119.950 -0.015 0.000 2.695 302 F HA 0.212 nan 4.527 nan 0.000 0.303 302 F C 0.882 176.669 175.800 -0.021 0.000 1.091 302 F CA -0.641 57.349 58.000 -0.017 0.000 1.300 302 F CB 0.356 39.334 39.000 -0.036 0.000 1.071 302 F HN -0.325 7.654 8.300 -0.534 0.000 0.578 303 G N -0.899 107.909 108.800 0.013 0.000 2.153 303 G HA2 -0.388 nan 3.960 nan 0.000 0.252 303 G HA3 -0.388 nan 3.960 nan 0.000 0.252 303 G C -0.219 174.688 174.900 0.013 0.000 0.994 303 G CA 0.703 45.806 45.100 0.005 0.000 0.698 303 G HN -0.366 7.884 8.290 -0.067 0.000 0.521 304 L N 1.366 122.605 121.223 0.026 0.000 2.648 304 L HA 0.249 nan 4.340 nan 0.000 0.238 304 L C 0.370 177.230 176.870 -0.017 0.000 1.316 304 L CA -1.834 53.016 54.840 0.018 0.000 1.241 304 L CB -2.450 39.635 42.059 0.043 0.000 1.499 304 L HN 0.081 8.215 8.230 0.049 0.126 0.411 305 V N 3.413 123.307 119.914 -0.034 0.000 2.324 305 V HA -0.566 nan 4.120 nan 0.000 0.250 305 V C 1.802 177.879 176.094 -0.030 0.000 1.060 305 V CA 4.601 66.872 62.300 -0.049 0.000 1.042 305 V CB -0.619 31.176 31.823 -0.046 0.000 0.650 305 V HN -0.180 7.920 8.190 -0.025 0.075 0.450 306 E N -1.142 119.048 120.200 -0.016 0.000 2.150 306 E HA -0.293 nan 4.350 nan 0.000 0.193 306 E C 2.445 179.041 176.600 -0.006 0.000 0.985 306 E CA 2.788 59.183 56.400 -0.008 0.000 0.814 306 E CB -0.297 29.401 29.700 -0.004 0.000 0.752 306 E HN -0.010 8.336 8.360 -0.013 0.005 0.466 307 L N -0.742 120.477 121.223 -0.007 0.000 2.095 307 L HA -0.223 nan 4.340 nan 0.000 0.204 307 L C 1.635 178.500 176.870 -0.007 0.000 1.080 307 L CA 2.334 57.171 54.840 -0.005 0.000 0.759 307 L CB -0.006 42.050 42.059 -0.004 0.000 0.914 307 L HN -0.451 7.775 8.230 -0.007 0.000 0.439 308 A N -0.390 122.419 122.820 -0.018 0.000 1.917 308 A HA -0.409 nan 4.320 nan 0.000 0.219 308 A C 2.121 179.702 177.584 -0.006 0.000 1.182 308 A CA 3.415 55.438 52.037 -0.023 0.000 0.633 308 A CB -0.903 18.066 19.000 -0.051 0.000 0.819 308 A HN 0.174 8.310 8.150 -0.023 0.000 0.448 309 R N -3.686 116.810 120.500 -0.006 0.000 2.115 309 R HA -0.234 nan 4.340 nan 0.000 0.226 309 R C 2.277 178.587 176.300 0.016 0.000 1.100 309 R CA 2.641 58.745 56.100 0.007 0.000 0.980 309 R CB -0.286 30.015 30.300 0.001 0.000 0.875 309 R HN -0.194 8.068 8.270 -0.013 0.000 0.445 310 K N 0.602 121.008 120.400 0.011 0.000 2.167 310 K HA -0.091 nan 4.320 nan 0.000 0.203 310 K C 2.041 178.651 176.600 0.017 0.000 1.052 310 K CA 2.961 59.257 56.287 0.014 0.000 0.956 310 K CB -0.141 32.365 32.500 0.010 0.000 0.735 310 K HN -0.697 7.464 8.250 0.005 0.092 0.451 311 V N -0.095 119.829 119.914 0.016 0.000 2.453 311 V HA -0.387 nan 4.120 nan 0.000 0.247 311 V C 1.884 178.000 176.094 0.038 0.000 1.048 311 V CA 4.298 66.610 62.300 0.020 0.000 1.049 311 V CB -0.712 31.120 31.823 0.016 0.000 0.672 311 V HN 0.200 8.313 8.190 0.011 0.084 0.457 312 E N -0.588 119.646 120.200 0.056 0.000 2.150 312 E HA -0.414 nan 4.350 nan 0.000 0.193 312 E C 2.444 179.112 176.600 0.114 0.000 0.985 312 E CA 3.486 59.952 56.400 0.111 0.000 0.814 312 E CB -0.498 29.267 29.700 0.108 0.000 0.752 312 E HN 0.136 8.521 8.360 0.042 0.000 0.466 313 D N 0.566 121.001 120.400 0.059 0.000 2.097 313 D HA -0.236 nan 4.640 nan 0.000 0.197 313 D C 1.985 178.257 176.300 -0.047 0.000 0.984 313 D CA 3.802 57.817 54.000 0.024 0.000 0.826 313 D CB -0.421 40.381 40.800 0.003 0.000 0.973 313 D HN -0.062 8.335 8.370 0.045 0.000 0.460 314 A N -0.611 122.185 122.820 -0.040 0.000 1.892 314 A HA -0.275 nan 4.320 nan 0.000 0.218 314 A C 2.198 179.702 177.584 -0.133 0.000 1.188 314 A CA 3.342 55.335 52.037 -0.074 0.000 0.631 314 A CB -0.627 18.372 19.000 -0.001 0.000 0.822 314 A HN -0.169 7.978 8.150 -0.004 0.000 0.447 315 V N -5.253 114.621 119.914 -0.068 0.000 2.427 315 V HA -0.327 nan 4.120 nan 0.000 0.248 315 V C 1.709 177.688 176.094 -0.191 0.000 1.051 315 V CA 2.715 64.979 62.300 -0.060 0.000 1.048 315 V CB -1.502 30.352 31.823 0.052 0.000 0.666 315 V HN -0.090 8.091 8.190 -0.015 0.000 0.456 316 A N 0.812 123.522 122.820 -0.184 0.000 1.883 316 A HA -0.343 nan 4.320 nan 0.000 0.217 316 A C 2.014 179.468 177.584 -0.216 0.000 1.186 316 A CA 3.454 55.333 52.037 -0.263 0.000 0.624 316 A CB -0.718 18.334 19.000 0.087 0.000 0.822 316 A HN 0.063 8.123 8.150 -0.035 0.070 0.444 317 K N -1.868 118.387 120.400 -0.242 0.000 2.032 317 K HA -0.339 nan 4.320 nan 0.000 0.209 317 K C 2.366 178.799 176.600 -0.279 0.000 1.048 317 K CA 2.733 58.806 56.287 -0.357 0.000 0.927 317 K CB -0.360 31.623 32.500 -0.861 0.000 0.712 317 K HN 0.233 8.346 8.250 -0.229 0.000 0.441 318 A N -0.225 122.430 122.820 -0.274 0.000 1.902 318 A HA -0.216 nan 4.320 nan 0.000 0.217 318 A C 2.280 179.867 177.584 0.005 0.000 1.181 318 A CA 3.072 54.977 52.037 -0.220 0.000 0.623 318 A CB -0.920 17.778 19.000 -0.504 0.000 0.818 318 A HN 0.163 8.127 8.150 -0.311 0.000 0.443 319 L N -2.761 118.500 121.223 0.064 0.000 2.131 319 L HA -0.349 nan 4.340 nan 0.000 0.210 319 L C 2.015 178.894 176.870 0.016 0.000 1.092 319 L CA 2.651 57.539 54.840 0.081 0.000 0.759 319 L CB -0.092 41.851 42.059 -0.194 0.000 0.903 319 L HN -0.176 7.938 8.230 -0.063 0.078 0.435 320 L N -0.691 120.515 121.223 -0.029 0.000 2.023 320 L HA -0.206 nan 4.340 nan 0.000 0.205 320 L C 1.562 178.440 176.870 0.014 0.000 1.073 320 L CA 2.895 57.730 54.840 -0.008 0.000 0.745 320 L CB 0.335 42.381 42.059 -0.023 0.000 0.900 320 L HN -0.268 7.824 8.230 -0.077 0.092 0.435 321 E N -2.384 117.823 120.200 0.012 0.000 2.106 321 E HA -0.165 nan 4.350 nan 0.000 0.192 321 E C 0.155 176.784 176.600 0.048 0.000 0.984 321 E CA 1.983 58.404 56.400 0.034 0.000 0.806 321 E CB 0.919 30.649 29.700 0.049 0.000 0.750 321 E HN 0.007 8.249 8.360 -0.018 0.108 0.458 322 T N -3.756 110.846 114.554 0.081 0.000 3.296 322 T HA 0.378 nan 4.350 nan 0.000 0.333 322 T C -2.616 172.195 174.700 0.186 0.000 1.280 322 T CA -2.744 59.426 62.100 0.116 0.000 1.558 322 T CB 0.388 69.327 68.868 0.117 0.000 0.929 322 T HN -0.153 8.145 8.240 0.096 0.000 0.596 323 P HA 0.220 nan 4.420 nan 0.000 0.266 323 P C -2.132 175.189 177.300 0.035 0.000 1.195 323 P CA -1.239 61.894 63.100 0.055 0.000 0.768 323 P CB -0.695 31.019 31.700 0.024 0.000 0.838 324 P HA 0.162 nan 4.420 nan 0.000 0.273 324 P C -0.706 176.571 177.300 -0.039 0.000 1.250 324 P CA -1.297 61.761 63.100 -0.070 0.000 0.793 324 P CB -0.862 30.711 31.700 -0.212 0.000 1.011 325 P HA -0.276 nan 4.420 nan 0.000 0.215 325 P C 0.201 177.484 177.300 -0.028 0.000 1.157 325 P CA 2.958 66.046 63.100 -0.020 0.000 0.874 325 P CB -0.167 31.523 31.700 -0.016 0.000 0.790 326 D N -5.195 115.178 120.400 -0.045 0.000 2.411 326 D HA -0.272 nan 4.640 nan 0.000 0.226 326 D C 0.013 176.292 176.300 -0.034 0.000 0.988 326 D CA 1.379 55.354 54.000 -0.042 0.000 0.938 326 D CB -1.632 39.133 40.800 -0.058 0.000 0.883 326 D HN 0.439 8.775 8.370 -0.057 0.000 0.525 327 L N -1.723 119.480 121.223 -0.033 0.000 3.393 327 L HA 0.157 nan 4.340 nan 0.000 0.319 327 L C 0.462 177.327 176.870 -0.008 0.000 1.309 327 L CA -0.822 54.006 54.840 -0.021 0.000 0.962 327 L CB 0.863 42.899 42.059 -0.038 0.000 1.391 327 L HN -0.820 7.301 8.230 -0.034 0.089 0.607 328 G N -1.265 107.532 108.800 -0.006 0.000 2.295 328 G HA2 -0.372 nan 3.960 nan 0.000 0.287 328 G HA3 -0.372 nan 3.960 nan 0.000 0.287 328 G C -0.902 174.002 174.900 0.007 0.000 1.055 328 G CA 0.356 45.457 45.100 0.002 0.000 0.922 328 G HN 0.163 8.389 8.290 -0.010 0.058 0.503 329 G N -0.295 108.508 108.800 0.005 0.000 3.021 329 G HA2 0.665 nan 3.960 nan 0.000 0.290 329 G HA3 0.665 nan 3.960 nan 0.000 0.290 329 G C -1.729 173.179 174.900 0.013 0.000 1.291 329 G CA -0.233 44.876 45.100 0.015 0.000 0.834 329 G HN -0.752 7.537 8.290 -0.002 0.000 0.564 330 S N -2.931 112.783 115.700 0.023 0.000 2.817 330 S HA 0.075 nan 4.470 nan 0.000 0.262 330 S C 0.022 174.642 174.600 0.032 0.000 1.051 330 S CA -0.351 57.861 58.200 0.021 0.000 1.185 330 S CB 2.304 65.515 63.200 0.019 0.000 1.152 330 S HN -0.211 8.119 8.310 0.034 0.000 0.653 331 A N 4.288 127.140 122.820 0.054 0.000 2.438 331 A HA 0.042 nan 4.320 nan 0.000 0.280 331 A C -0.383 177.250 177.584 0.081 0.000 1.160 331 A CA 0.522 52.610 52.037 0.085 0.000 0.821 331 A CB -0.053 19.038 19.000 0.151 0.000 1.101 331 A HN -0.876 7.308 8.150 0.056 0.000 0.515 332 G N 3.035 111.875 108.800 0.066 0.000 2.516 332 G HA2 0.139 nan 3.960 nan 0.000 0.276 332 G HA3 0.139 nan 3.960 nan 0.000 0.276 332 G C 0.312 175.270 174.900 0.096 0.000 1.390 332 G CA -0.778 44.355 45.100 0.054 0.000 1.050 332 G HN -0.283 8.041 8.290 0.058 0.000 0.519 333 T N 2.320 116.919 114.554 0.074 0.000 2.652 333 T HA -0.457 nan 4.350 nan 0.000 0.267 333 T C 2.151 176.931 174.700 0.132 0.000 1.039 333 T CA 5.228 67.389 62.100 0.102 0.000 1.153 333 T CB -0.255 68.652 68.868 0.065 0.000 0.863 333 T HN 0.010 8.277 8.240 0.045 0.000 0.428 334 E N 1.562 121.813 120.200 0.086 0.000 2.015 334 E HA -0.358 nan 4.350 nan 0.000 0.191 334 E C 1.204 177.843 176.600 0.064 0.000 0.991 334 E CA 3.057 59.496 56.400 0.066 0.000 0.802 334 E CB -0.851 28.875 29.700 0.043 0.000 0.759 334 E HN -0.114 8.287 8.360 0.069 0.000 0.447 335 A N -0.740 122.119 122.820 0.064 0.000 1.986 335 A HA -0.274 nan 4.320 nan 0.000 0.220 335 A C 2.149 179.764 177.584 0.053 0.000 1.171 335 A CA 2.788 54.855 52.037 0.049 0.000 0.640 335 A CB -0.962 18.071 19.000 0.054 0.000 0.811 335 A HN -0.013 8.175 8.150 0.063 0.000 0.451 336 F N -1.500 118.450 119.950 0.000 0.000 2.128 336 F HA -0.327 nan 4.527 nan 0.000 0.295 336 F C 1.422 177.222 175.800 0.002 0.000 1.100 336 F CA 3.578 61.577 58.000 -0.002 0.000 1.260 336 F CB 0.516 39.510 39.000 -0.009 0.000 1.009 336 F HN 0.135 8.563 8.300 0.241 0.016 0.476 337 T N 2.136 116.720 114.554 0.050 0.000 2.822 337 T HA -0.504 nan 4.350 nan 0.000 0.270 337 T C 1.756 176.394 174.700 -0.103 0.000 1.064 337 T CA 4.747 66.834 62.100 -0.023 0.000 1.131 337 T CB -0.965 67.933 68.868 0.050 0.000 0.858 337 T HN 0.358 8.603 8.240 0.186 0.107 0.483 338 A N 0.843 123.611 122.820 -0.086 0.000 1.835 338 A HA -0.280 nan 4.320 nan 0.000 0.215 338 A C 1.389 178.898 177.584 -0.126 0.000 1.199 338 A CA 3.438 55.425 52.037 -0.084 0.000 0.615 338 A CB -1.043 17.923 19.000 -0.056 0.000 0.838 338 A HN 0.199 8.200 8.150 -0.048 0.121 0.444 339 T N -0.348 114.107 114.554 -0.166 0.000 2.929 339 T HA -0.240 nan 4.350 nan 0.000 0.271 339 T C 2.150 176.779 174.700 -0.119 0.000 1.085 339 T CA 3.618 65.631 62.100 -0.144 0.000 1.125 339 T CB -0.368 68.421 68.868 -0.132 0.000 0.874 339 T HN -0.555 7.580 8.240 -0.175 0.000 0.494 340 V N 2.188 121.945 119.914 -0.262 0.000 2.295 340 V HA -0.349 nan 4.120 nan 0.000 0.246 340 V C 2.400 178.456 176.094 -0.063 0.000 1.049 340 V CA 4.238 66.426 62.300 -0.185 0.000 1.024 340 V CB -0.832 30.862 31.823 -0.215 0.000 0.648 340 V HN -0.400 7.538 8.190 -0.396 0.014 0.447 341 L N -1.321 119.855 121.223 -0.079 0.000 2.056 341 L HA -0.342 nan 4.340 nan 0.000 0.207 341 L C 2.312 179.143 176.870 -0.066 0.000 1.078 341 L CA 3.079 57.886 54.840 -0.053 0.000 0.749 341 L CB -0.497 41.532 42.059 -0.050 0.000 0.901 341 L HN -0.393 7.688 8.230 -0.107 0.086 0.433 342 R N -0.862 119.574 120.500 -0.106 0.000 2.249 342 R HA -0.319 nan 4.340 nan 0.000 0.230 342 R C 0.962 177.089 176.300 -0.289 0.000 1.121 342 R CA 2.695 58.689 56.100 -0.176 0.000 0.997 342 R CB -0.233 29.956 30.300 -0.185 0.000 0.867 342 R HN 0.514 8.613 8.270 -0.105 0.108 0.465 343 H N -2.622 116.403 119.070 -0.076 0.000 2.592 343 H HA -0.034 nan 4.556 nan 0.000 0.265 343 H C 0.169 175.470 175.328 -0.046 0.000 0.955 343 H CA 1.364 57.376 56.048 -0.060 0.000 1.175 343 H CB 1.168 30.889 29.762 -0.069 0.000 1.433 343 H HN -0.528 7.576 8.280 -0.018 0.165 0.537 344 L N -5.196 116.046 121.223 0.032 0.000 3.141 344 L HA 0.508 nan 4.340 nan 0.000 0.267 344 L C -1.338 175.529 176.870 -0.005 0.000 1.281 344 L CA -0.803 54.050 54.840 0.021 0.000 1.037 344 L CB 0.156 42.228 42.059 0.021 0.000 1.407 344 L HN -0.246 7.856 8.230 0.005 0.131 0.566 345 A N 0.000 122.807 122.820 -0.022 0.000 2.254 345 A HA 0.000 nan 4.320 nan 0.000 0.244 345 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 345 A CB 0.000 18.973 19.000 -0.046 0.000 0.831 345 A HN 0.000 8.043 8.150 -0.034 0.087 0.486