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 2dg0_1_F DATA FIRST_RESID 5 DATA SEQUENCE QQDLPTLFYS GKSNSAVPII SESELQTITA EPWLEISKKG LQLEGLNFDR DATA SEQUENCE QGQLFLLDVF EGNIFKINPE TKEIKRPFVS HKANPAAIKI HKDGRLFVCY DATA SEQUENCE LGDFKSTGGI FAATENGDNL QDIIEDLSTA YCIDDXVFDS KGGFYFTDFR DATA SEQUENCE GYSTNPLGGV YYVSPDFRTV TPIIQNISVA NGIALSTDEK VLWVTETTAN DATA SEQUENCE RLHRIALEDD GVTIQPFGAT IPYYFTGHEG PDSCCIDSDD NLYVAXYGQG DATA SEQUENCE RVLVFNKRGY PIGQILIPGR DEGHXLRSTH PQFIPGTNQL IICSNDIEXG DATA SEQUENCE GGSXLYTVNG FAKGHQSFQF Q 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.001 176.000 0.001 0.000 1.003 5 Q CA 0.000 55.816 55.803 0.021 0.000 1.022 5 Q CB 0.000 28.750 28.738 0.019 0.000 1.108 6 Q N 1.639 121.445 119.800 0.009 0.000 2.823 6 Q HA 0.209 4.550 4.340 0.002 0.000 0.370 6 Q C -0.401 175.615 176.000 0.025 0.000 1.110 6 Q CA 0.606 56.415 55.803 0.010 0.000 0.990 6 Q CB 0.764 29.512 28.738 0.018 0.000 1.383 6 Q HN 0.455 nan 8.270 nan 0.000 0.430 7 D N -1.086 119.327 120.400 0.022 0.000 2.345 7 D HA 0.083 4.724 4.640 0.002 0.000 0.290 7 D C -0.147 176.168 176.300 0.025 0.000 1.107 7 D CA -0.013 54.005 54.000 0.029 0.000 0.836 7 D CB 0.497 41.315 40.800 0.030 0.000 1.406 7 D HN 0.125 nan 8.370 nan 0.000 0.532 8 L N 1.264 122.493 121.223 0.010 0.000 2.453 8 L HA 0.443 4.784 4.340 0.002 0.000 0.261 8 L C -1.902 174.954 176.870 -0.024 0.000 1.179 8 L CA -1.921 52.917 54.840 -0.004 0.000 0.813 8 L CB 0.236 42.281 42.059 -0.022 0.000 1.110 8 L HN -0.083 nan 8.230 nan 0.000 0.466 9 P HA 0.055 nan 4.420 nan 0.000 0.264 9 P C -1.013 176.206 177.300 -0.135 0.000 1.193 9 P CA 0.306 63.378 63.100 -0.046 0.000 0.763 9 P CB 0.565 32.242 31.700 -0.039 0.000 0.810 10 T N 3.408 117.841 114.554 -0.202 0.000 2.893 10 T HA 0.493 4.844 4.350 0.002 0.000 0.291 10 T C -0.308 173.970 174.700 -0.703 0.000 1.028 10 T CA -0.608 61.194 62.100 -0.497 0.000 0.995 10 T CB 0.819 69.262 68.868 -0.708 0.000 1.051 10 T HN 0.122 nan 8.240 nan 0.000 0.470 11 L N 2.848 123.558 121.223 -0.854 0.000 2.275 11 L HA 0.576 4.917 4.340 0.002 0.000 0.288 11 L C -1.006 175.202 176.870 -1.103 0.000 1.046 11 L CA -0.574 53.676 54.840 -0.984 0.000 0.805 11 L CB 0.454 41.622 42.059 -1.485 0.000 1.193 11 L HN 0.544 nan 8.230 nan 0.000 0.426 12 F N 1.022 120.761 119.950 -0.351 0.000 2.556 12 F HA 0.338 4.866 4.527 0.002 0.000 0.327 12 F C -0.048 175.807 175.800 0.092 0.000 1.059 12 F CA -0.598 57.326 58.000 -0.127 0.000 0.953 12 F CB 1.012 39.994 39.000 -0.030 0.000 1.227 12 F HN 0.200 nan 8.300 nan 0.000 0.478 13 Y N 1.320 121.893 120.300 0.454 0.000 2.724 13 Y HA 0.247 4.798 4.550 0.002 0.000 0.354 13 Y C 0.462 176.482 175.900 0.199 0.000 1.270 13 Y CA -0.505 57.780 58.100 0.309 0.000 1.902 13 Y CB -0.384 38.197 38.460 0.201 0.000 1.981 13 Y HN 0.444 nan 8.280 nan 0.000 0.428 14 S N -0.679 115.212 115.700 0.319 0.000 2.607 14 S HA 0.858 5.329 4.470 0.002 0.000 0.303 14 S C 0.624 175.309 174.600 0.142 0.000 1.086 14 S CA -0.345 57.966 58.200 0.185 0.000 0.995 14 S CB 1.868 65.145 63.200 0.130 0.000 1.084 14 S HN 0.803 nan 8.310 nan 0.000 0.507 15 G N 2.512 111.365 108.800 0.088 0.000 2.614 15 G HA2 -0.316 3.645 3.960 0.002 0.000 0.303 15 G HA3 -0.316 3.645 3.960 0.002 0.000 0.303 15 G C 0.589 175.524 174.900 0.058 0.000 1.270 15 G CA 0.480 45.617 45.100 0.062 0.000 0.988 15 G HN 0.746 nan 8.290 nan 0.000 0.551 16 K N 0.564 120.992 120.400 0.048 0.000 2.360 16 K HA 0.038 4.359 4.320 0.002 0.000 0.201 16 K C 2.776 179.397 176.600 0.035 0.000 1.046 16 K CA 1.323 57.627 56.287 0.029 0.000 0.945 16 K CB -0.413 32.103 32.500 0.026 0.000 0.750 16 K HN 0.332 nan 8.250 nan 0.000 0.464 17 S N 1.035 116.786 115.700 0.084 0.000 2.481 17 S HA -0.046 4.425 4.470 0.002 0.000 0.231 17 S C 1.458 176.131 174.600 0.122 0.000 0.996 17 S CA 0.497 58.759 58.200 0.102 0.000 0.942 17 S CB -0.114 63.235 63.200 0.249 0.000 0.768 17 S HN 0.431 nan 8.310 nan 0.000 0.520 18 N N 0.808 119.578 118.700 0.117 0.000 2.236 18 N HA 0.094 4.835 4.740 0.002 0.000 0.196 18 N C 0.228 175.717 175.510 -0.036 0.000 1.114 18 N CA -0.128 52.964 53.050 0.070 0.000 0.859 18 N CB 0.289 38.830 38.487 0.090 0.000 0.982 18 N HN 0.173 nan 8.380 nan 0.000 0.493 19 S N -0.596 115.078 115.700 -0.043 0.000 2.601 19 S HA 0.421 4.892 4.470 0.002 0.000 0.271 19 S C 1.168 175.684 174.600 -0.140 0.000 1.305 19 S CA -0.251 57.896 58.200 -0.089 0.000 1.022 19 S CB 1.613 64.760 63.200 -0.088 0.000 0.940 19 S HN 0.290 nan 8.310 nan 0.000 0.525 20 A N 2.831 125.551 122.820 -0.166 0.000 1.930 20 A HA 0.153 4.474 4.320 0.002 0.000 0.215 20 A C 0.998 178.350 177.584 -0.386 0.000 1.176 20 A CA 1.336 53.257 52.037 -0.193 0.000 0.632 20 A CB -0.409 18.504 19.000 -0.145 0.000 0.819 20 A HN 1.514 nan 8.150 nan 0.000 0.445 21 V N -2.585 117.018 119.914 -0.518 0.000 2.502 21 V HA 0.332 4.453 4.120 0.002 0.000 0.261 21 V C -3.011 172.689 176.094 -0.657 0.000 0.996 21 V CA -2.104 59.531 62.300 -1.109 0.000 1.095 21 V CB 0.406 31.776 31.823 -0.754 0.000 1.325 21 V HN 0.249 nan 8.190 nan 0.000 0.574 22 P HA 0.302 nan 4.420 nan 0.000 0.268 22 P C -0.270 177.071 177.300 0.068 0.000 1.204 22 P CA 0.335 63.380 63.100 -0.091 0.000 0.768 22 P CB 1.538 33.220 31.700 -0.030 0.000 0.842 23 I N 5.400 126.007 120.570 0.061 0.000 2.306 23 I HA 0.442 4.613 4.170 0.002 0.000 0.288 23 I C 0.597 176.764 176.117 0.084 0.000 1.036 23 I CA -0.310 61.052 61.300 0.105 0.000 1.221 23 I CB 0.426 38.467 38.000 0.069 0.000 1.385 23 I HN 0.346 nan 8.210 nan 0.000 0.472 24 I N 3.730 124.364 120.570 0.106 0.000 2.947 24 I HA 0.356 4.527 4.170 0.002 0.000 0.301 24 I C -0.912 175.260 176.117 0.092 0.000 1.453 24 I CA -0.138 61.210 61.300 0.079 0.000 0.984 24 I CB 2.376 40.413 38.000 0.063 0.000 1.333 24 I HN 0.345 nan 8.210 nan 0.000 0.475 25 S N 3.333 119.076 115.700 0.071 0.000 2.651 25 S HA 0.318 4.789 4.470 0.002 0.000 0.291 25 S C 0.691 175.334 174.600 0.071 0.000 1.141 25 S CA -0.668 57.578 58.200 0.076 0.000 1.027 25 S CB 1.756 64.989 63.200 0.054 0.000 1.043 25 S HN 0.694 nan 8.310 nan 0.000 0.530 26 E N 1.441 121.695 120.200 0.091 0.000 2.097 26 E HA -0.188 4.163 4.350 0.002 0.000 0.196 26 E C 1.975 178.601 176.600 0.044 0.000 1.000 26 E CA 1.662 58.106 56.400 0.075 0.000 0.804 26 E CB -0.243 29.524 29.700 0.111 0.000 0.740 26 E HN 0.721 nan 8.360 nan 0.000 0.454 27 S N 0.677 116.403 115.700 0.043 0.000 2.469 27 S HA -0.142 4.329 4.470 0.002 0.000 0.238 27 S C 1.450 176.065 174.600 0.025 0.000 0.998 27 S CA 1.059 59.277 58.200 0.031 0.000 0.957 27 S CB -0.051 63.167 63.200 0.029 0.000 0.764 27 S HN 0.176 nan 8.310 nan 0.000 0.514 28 E N 0.385 120.602 120.200 0.028 0.000 2.498 28 E HA 0.393 4.744 4.350 0.002 0.000 0.203 28 E C -0.127 176.487 176.600 0.023 0.000 1.013 28 E CA -0.267 56.148 56.400 0.025 0.000 0.927 28 E CB 0.175 29.892 29.700 0.028 0.000 1.012 28 E HN 0.501 nan 8.360 nan 0.000 0.482 29 L N 1.905 123.138 121.223 0.017 0.000 2.483 29 L HA 0.016 4.357 4.340 0.002 0.000 0.276 29 L C 0.800 177.680 176.870 0.016 0.000 1.213 29 L CA 0.003 54.847 54.840 0.007 0.000 0.843 29 L CB 0.366 42.411 42.059 -0.024 0.000 1.107 29 L HN 0.195 nan 8.230 nan 0.000 0.487 30 Q N 2.185 122.006 119.800 0.034 0.000 2.247 30 Q HA 0.047 4.388 4.340 0.002 0.000 0.288 30 Q C -1.045 174.959 176.000 0.007 0.000 1.079 30 Q CA 0.306 56.133 55.803 0.040 0.000 0.932 30 Q CB 0.486 29.273 28.738 0.081 0.000 1.133 30 Q HN 0.607 nan 8.270 nan 0.000 0.377 31 T N 5.899 120.452 114.554 -0.002 0.000 2.876 31 T HA 0.674 5.025 4.350 0.002 0.000 0.289 31 T C -0.391 174.293 174.700 -0.025 0.000 1.014 31 T CA -0.665 61.423 62.100 -0.020 0.000 0.986 31 T CB 0.858 69.720 68.868 -0.011 0.000 1.021 31 T HN 0.658 nan 8.240 nan 0.000 0.458 32 I N -1.376 119.168 120.570 -0.044 0.000 2.969 32 I HA 0.755 4.926 4.170 0.002 0.000 0.307 32 I C -0.949 175.142 176.117 -0.044 0.000 1.149 32 I CA -0.997 60.276 61.300 -0.043 0.000 1.008 32 I CB 2.583 40.540 38.000 -0.072 0.000 1.232 32 I HN 0.364 nan 8.210 nan 0.000 0.435 33 T N 3.088 117.623 114.554 -0.032 0.000 2.770 33 T HA 0.654 5.005 4.350 0.002 0.000 0.283 33 T C 0.214 174.902 174.700 -0.020 0.000 0.988 33 T CA -0.353 61.727 62.100 -0.033 0.000 0.957 33 T CB 1.341 70.199 68.868 -0.017 0.000 0.930 33 T HN 0.828 nan 8.240 nan 0.000 0.443 34 A N 3.679 126.479 122.820 -0.033 0.000 2.466 34 A HA 0.379 4.700 4.320 0.002 0.000 0.238 34 A C 0.323 177.984 177.584 0.129 0.000 1.074 34 A CA -0.201 51.850 52.037 0.024 0.000 0.774 34 A CB 0.212 19.219 19.000 0.013 0.000 1.015 34 A HN 0.832 nan 8.150 nan 0.000 0.498 35 E N 1.032 121.335 120.200 0.172 0.000 2.202 35 E HA 0.394 4.745 4.350 0.002 0.000 0.272 35 E C -2.597 174.149 176.600 0.244 0.000 0.951 35 E CA -2.011 54.506 56.400 0.196 0.000 0.813 35 E CB 1.213 30.980 29.700 0.112 0.000 1.151 35 E HN 0.397 nan 8.360 nan 0.000 0.398 36 P HA -0.093 nan 4.420 nan 0.000 0.265 36 P C -0.796 176.523 177.300 0.032 0.000 1.193 36 P CA 0.356 63.390 63.100 -0.110 0.000 0.765 36 P CB 0.431 32.071 31.700 -0.100 0.000 0.823 37 W N 5.114 126.274 121.300 -0.233 0.000 3.298 37 W HA 0.364 5.025 4.660 0.002 0.000 0.239 37 W C -0.996 175.441 176.519 -0.138 0.000 1.082 37 W CA 0.461 57.725 57.345 -0.134 0.000 1.711 37 W CB 0.701 30.105 29.460 -0.093 0.000 0.944 37 W HN 0.117 nan 8.180 nan 0.000 0.712 38 L N 2.544 123.674 121.223 -0.155 0.000 2.710 38 L HA 0.270 4.611 4.340 0.002 0.000 0.262 38 L C -1.132 175.610 176.870 -0.214 0.000 0.940 38 L CA -0.258 54.390 54.840 -0.320 0.000 0.944 38 L CB 1.458 43.189 42.059 -0.547 0.000 1.348 38 L HN 0.005 nan 8.230 nan 0.000 0.425 39 E N 4.350 124.424 120.200 -0.209 0.000 2.259 39 E HA 0.169 4.520 4.350 0.002 0.000 0.281 39 E C 0.518 177.015 176.600 -0.171 0.000 1.037 39 E CA -0.534 55.761 56.400 -0.175 0.000 0.854 39 E CB 0.992 30.608 29.700 -0.141 0.000 1.051 39 E HN 0.593 nan 8.360 nan 0.000 0.409 40 I N 2.257 122.715 120.570 -0.186 0.000 2.852 40 I HA 0.008 4.179 4.170 0.002 0.000 0.264 40 I C 0.953 176.971 176.117 -0.165 0.000 1.179 40 I CA 0.718 61.871 61.300 -0.245 0.000 1.480 40 I CB -0.322 37.434 38.000 -0.406 0.000 1.111 40 I HN 0.368 nan 8.210 nan 0.000 0.441 41 S N -0.356 115.278 115.700 -0.110 0.000 2.586 41 S HA 0.252 4.723 4.470 0.002 0.000 0.277 41 S C 0.302 174.883 174.600 -0.032 0.000 1.131 41 S CA -0.632 57.539 58.200 -0.048 0.000 0.848 41 S CB 1.148 64.339 63.200 -0.015 0.000 1.091 41 S HN -0.025 nan 8.310 nan 0.000 0.453 42 K N 1.528 121.920 120.400 -0.013 0.000 2.365 42 K HA 0.141 4.462 4.320 0.002 0.000 0.197 42 K C 0.719 177.327 176.600 0.014 0.000 1.042 42 K CA 0.347 56.632 56.287 -0.005 0.000 0.987 42 K CB -0.249 32.249 32.500 -0.002 0.000 0.779 42 K HN 0.444 nan 8.250 nan 0.000 0.484 43 K N 0.976 121.390 120.400 0.023 0.000 2.126 43 K HA 0.189 4.510 4.320 0.002 0.000 0.257 43 K C -0.027 176.602 176.600 0.049 0.000 1.007 43 K CA -0.157 56.156 56.287 0.043 0.000 0.928 43 K CB 0.886 33.419 32.500 0.054 0.000 1.013 43 K HN 0.053 nan 8.250 nan 0.000 0.473 44 G N 3.823 112.666 108.800 0.070 0.000 2.394 44 G HA2 0.357 4.318 3.960 0.002 0.000 0.298 44 G HA3 0.357 4.318 3.960 0.002 0.000 0.298 44 G C -0.632 174.326 174.900 0.098 0.000 1.087 44 G CA -0.422 44.728 45.100 0.084 0.000 1.035 44 G HN 0.404 nan 8.290 nan 0.000 0.420 45 L N 1.634 122.892 121.223 0.058 0.000 2.346 45 L HA 0.347 4.688 4.340 0.002 0.000 0.276 45 L C 0.181 177.028 176.870 -0.038 0.000 1.006 45 L CA -1.078 53.785 54.840 0.038 0.000 0.817 45 L CB 2.478 44.559 42.059 0.036 0.000 1.272 45 L HN 0.404 nan 8.230 nan 0.000 0.421 46 Q N 3.183 122.878 119.800 -0.174 0.000 2.815 46 Q HA 0.279 4.620 4.340 0.002 0.000 0.235 46 Q C -0.717 175.174 176.000 -0.181 0.000 1.354 46 Q CA 0.064 55.685 55.803 -0.305 0.000 0.953 46 Q CB -0.321 27.853 28.738 -0.940 0.000 1.613 46 Q HN 0.435 nan 8.270 nan 0.000 0.572 47 L N 2.048 123.220 121.223 -0.084 0.000 2.514 47 L HA 0.173 4.514 4.340 0.002 0.000 0.280 47 L C 0.649 177.499 176.870 -0.034 0.000 1.223 47 L CA 0.594 55.397 54.840 -0.063 0.000 0.864 47 L CB 0.266 42.285 42.059 -0.066 0.000 1.118 47 L HN 0.539 nan 8.230 nan 0.000 0.494 48 E N 0.525 120.703 120.200 -0.036 0.000 2.432 48 E HA 0.242 4.593 4.350 0.002 0.000 0.279 48 E C -0.224 176.314 176.600 -0.103 0.000 1.099 48 E CA 0.111 56.500 56.400 -0.017 0.000 0.859 48 E CB 1.780 31.468 29.700 -0.020 0.000 1.402 48 E HN 0.647 nan 8.360 nan 0.000 0.451 49 G N 1.522 110.198 108.800 -0.206 0.000 2.338 49 G HA2 -0.261 3.700 3.960 0.002 0.000 0.296 49 G HA3 -0.261 3.700 3.960 0.002 0.000 0.296 49 G C 0.134 174.776 174.900 -0.430 0.000 1.040 49 G CA 0.817 45.695 45.100 -0.369 0.000 1.004 49 G HN 0.191 nan 8.290 nan 0.000 0.509 50 L N 0.003 120.828 121.223 -0.663 0.000 2.485 50 L HA 0.355 4.696 4.340 0.002 0.000 0.275 50 L C 0.858 177.596 176.870 -0.219 0.000 1.207 50 L CA 0.075 54.705 54.840 -0.349 0.000 0.855 50 L CB 0.684 42.607 42.059 -0.227 0.000 1.114 50 L HN 0.452 nan 8.230 nan 0.000 0.485 51 N N 1.906 120.521 118.700 -0.141 0.000 2.827 51 N HA 0.270 5.011 4.740 0.002 0.000 0.248 51 N C -1.623 173.926 175.510 0.064 0.000 1.074 51 N CA -0.544 52.543 53.050 0.061 0.000 1.042 51 N CB 1.184 39.721 38.487 0.083 0.000 1.684 51 N HN 0.185 nan 8.380 nan 0.000 0.542 52 F N 1.437 121.566 119.950 0.298 0.000 2.397 52 F HA 0.276 4.804 4.527 0.002 0.000 0.331 52 F C 1.020 177.001 175.800 0.301 0.000 1.090 52 F CA -0.342 57.873 58.000 0.359 0.000 1.065 52 F CB 0.844 40.086 39.000 0.403 0.000 1.184 52 F HN 0.445 nan 8.300 nan 0.000 0.499 53 D N 0.460 121.156 120.400 0.494 0.000 2.466 53 D HA 0.199 4.840 4.640 0.002 0.000 0.262 53 D C 1.130 177.565 176.300 0.226 0.000 1.177 53 D CA -0.678 53.470 54.000 0.246 0.000 1.035 53 D CB 0.457 41.470 40.800 0.356 0.000 1.105 53 D HN 0.505 nan 8.370 nan 0.000 0.551 54 R N -1.136 119.396 120.500 0.052 0.000 2.159 54 R HA -0.136 4.205 4.340 0.002 0.000 0.237 54 R C 1.263 177.719 176.300 0.260 0.000 1.131 54 R CA 1.150 57.343 56.100 0.155 0.000 0.982 54 R CB 0.028 30.354 30.300 0.042 0.000 0.868 54 R HN 0.417 nan 8.270 nan 0.000 0.453 55 Q N -0.908 119.028 119.800 0.227 0.000 2.444 55 Q HA 0.093 4.434 4.340 0.002 0.000 0.206 55 Q C 0.990 177.125 176.000 0.225 0.000 0.948 55 Q CA 0.892 56.812 55.803 0.194 0.000 0.946 55 Q CB 0.907 29.742 28.738 0.161 0.000 1.027 55 Q HN 0.585 nan 8.270 nan 0.000 0.513 56 G N 0.908 109.906 108.800 0.329 0.000 2.136 56 G HA2 -0.212 3.749 3.960 0.002 0.000 0.242 56 G HA3 -0.212 3.749 3.960 0.002 0.000 0.242 56 G C -0.034 175.124 174.900 0.430 0.000 0.989 56 G CA -0.099 45.203 45.100 0.336 0.000 0.682 56 G HN 0.201 nan 8.290 nan 0.000 0.522 57 Q N -0.127 119.895 119.800 0.369 0.000 2.235 57 Q HA 0.506 4.847 4.340 0.002 0.000 0.250 57 Q C 0.322 176.405 176.000 0.138 0.000 0.909 57 Q CA -0.718 55.212 55.803 0.211 0.000 0.910 57 Q CB 1.876 30.642 28.738 0.047 0.000 1.223 57 Q HN 0.330 nan 8.270 nan 0.000 0.432 58 L N 3.689 124.850 121.223 -0.103 0.000 2.290 58 L HA 0.419 4.760 4.340 0.002 0.000 0.284 58 L C -1.219 175.390 176.870 -0.436 0.000 1.078 58 L CA -0.065 54.487 54.840 -0.480 0.000 0.815 58 L CB -0.122 41.670 42.059 -0.444 0.000 1.162 58 L HN 0.488 nan 8.230 nan 0.000 0.435 59 F N 5.933 125.745 119.950 -0.230 0.000 2.480 59 F HA 0.681 5.209 4.527 0.002 0.000 0.329 59 F C 0.418 176.142 175.800 -0.128 0.000 1.091 59 F CA -0.430 57.511 58.000 -0.098 0.000 0.972 59 F CB 1.793 40.767 39.000 -0.043 0.000 1.150 59 F HN 0.480 nan 8.300 nan 0.000 0.467 60 L N 1.647 122.958 121.223 0.146 0.000 2.963 60 L HA 0.916 5.257 4.340 0.002 0.000 0.273 60 L C -2.051 174.926 176.870 0.178 0.000 1.078 60 L CA -1.319 53.558 54.840 0.062 0.000 0.970 60 L CB 2.158 44.194 42.059 -0.038 0.000 1.564 60 L HN 0.527 nan 8.230 nan 0.000 0.381 61 L N -1.941 119.362 121.223 0.134 0.000 2.801 61 L HA 0.776 5.117 4.340 0.002 0.000 0.264 61 L C -1.920 175.041 176.870 0.151 0.000 1.086 61 L CA -0.452 54.508 54.840 0.201 0.000 0.920 61 L CB 1.341 43.424 42.059 0.039 0.000 1.529 61 L HN 0.781 nan 8.230 nan 0.000 0.399 62 D N -0.270 120.227 120.400 0.161 0.000 2.505 62 D HA 0.368 5.009 4.640 0.002 0.000 0.249 62 D C 0.408 176.696 176.300 -0.019 0.000 1.082 62 D CA -0.545 53.486 54.000 0.051 0.000 0.839 62 D CB 2.401 43.278 40.800 0.127 0.000 1.317 62 D HN 0.363 nan 8.370 nan 0.000 0.497 63 V N 2.676 122.503 119.914 -0.145 0.000 2.255 63 V HA -0.258 3.863 4.120 0.002 0.000 0.247 63 V C 2.204 178.361 176.094 0.106 0.000 1.051 63 V CA 1.515 63.761 62.300 -0.089 0.000 1.018 63 V CB -0.931 30.771 31.823 -0.202 0.000 0.641 63 V HN 0.605 nan 8.190 nan 0.000 0.445 64 F N 0.184 120.184 119.950 0.084 0.000 2.171 64 F HA -0.145 4.383 4.527 0.002 0.000 0.300 64 F C 2.521 178.348 175.800 0.045 0.000 1.090 64 F CA 1.398 59.443 58.000 0.075 0.000 1.293 64 F CB -0.125 38.928 39.000 0.088 0.000 1.013 64 F HN 0.216 nan 8.300 nan 0.000 0.486 65 E N -0.782 119.545 120.200 0.211 0.000 2.431 65 E HA 0.129 4.480 4.350 0.002 0.000 0.200 65 E C 1.599 178.228 176.600 0.048 0.000 0.995 65 E CA 0.433 56.902 56.400 0.115 0.000 0.915 65 E CB 0.545 30.307 29.700 0.102 0.000 0.930 65 E HN 0.399 nan 8.360 nan 0.000 0.496 66 G N 2.158 110.982 108.800 0.040 0.000 2.148 66 G HA2 -0.245 3.716 3.960 0.002 0.000 0.254 66 G HA3 -0.245 3.716 3.960 0.002 0.000 0.254 66 G C 0.004 174.848 174.900 -0.093 0.000 0.981 66 G CA -0.003 45.090 45.100 -0.012 0.000 0.670 66 G HN 0.145 nan 8.290 nan 0.000 0.528 67 N N 0.080 118.709 118.700 -0.118 0.000 2.479 67 N HA 0.360 5.101 4.740 0.002 0.000 0.257 67 N C 0.306 175.558 175.510 -0.429 0.000 1.232 67 N CA 0.470 53.314 53.050 -0.344 0.000 0.920 67 N CB 0.795 38.992 38.487 -0.483 0.000 1.105 67 N HN 0.339 nan 8.380 nan 0.000 0.444 68 I N 2.571 122.766 120.570 -0.625 0.000 2.418 68 I HA 0.308 4.479 4.170 0.002 0.000 0.287 68 I C -0.770 175.069 176.117 -0.464 0.000 1.008 68 I CA -0.593 60.425 61.300 -0.470 0.000 1.104 68 I CB 0.707 38.268 38.000 -0.732 0.000 1.264 68 I HN 0.199 nan 8.210 nan 0.000 0.438 69 F N 5.012 124.916 119.950 -0.077 0.000 2.458 69 F HA 0.540 5.068 4.527 0.002 0.000 0.330 69 F C 0.237 175.960 175.800 -0.128 0.000 1.082 69 F CA -0.840 57.112 58.000 -0.079 0.000 0.995 69 F CB 1.356 40.304 39.000 -0.087 0.000 1.170 69 F HN 0.261 nan 8.300 nan 0.000 0.478 70 K N 3.400 123.776 120.400 -0.041 0.000 2.426 70 K HA 0.703 5.024 4.320 0.002 0.000 0.254 70 K C -1.607 174.856 176.600 -0.227 0.000 0.936 70 K CA -0.326 55.709 56.287 -0.419 0.000 0.801 70 K CB 1.168 33.376 32.500 -0.487 0.000 1.139 70 K HN 0.702 nan 8.250 nan 0.000 0.424 71 I N 2.795 123.216 120.570 -0.249 0.000 2.569 71 I HA 0.229 4.400 4.170 0.002 0.000 0.296 71 I C -0.399 175.682 176.117 -0.060 0.000 1.028 71 I CA -1.132 60.100 61.300 -0.113 0.000 1.082 71 I CB 1.934 39.898 38.000 -0.060 0.000 1.264 71 I HN 0.570 nan 8.210 nan 0.000 0.429 72 N N 7.718 126.401 118.700 -0.030 0.000 2.500 72 N HA 0.223 4.964 4.740 0.002 0.000 0.236 72 N C -1.746 173.806 175.510 0.069 0.000 1.022 72 N CA -1.990 51.074 53.050 0.024 0.000 0.935 72 N CB 1.558 40.044 38.487 -0.001 0.000 1.147 72 N HN 0.332 nan 8.380 nan 0.000 0.512 73 P HA -0.152 nan 4.420 nan 0.000 0.221 73 P C 0.759 178.189 177.300 0.216 0.000 1.145 73 P CA 1.077 64.407 63.100 0.384 0.000 0.795 73 P CB 0.739 32.760 31.700 0.535 0.000 0.775 74 E N 0.684 120.955 120.200 0.120 0.000 2.014 74 E HA -0.104 4.247 4.350 0.002 0.000 0.190 74 E C 2.068 178.668 176.600 0.001 0.000 0.980 74 E CA 2.173 58.613 56.400 0.067 0.000 0.807 74 E CB -0.927 28.807 29.700 0.056 0.000 0.770 74 E HN 0.215 nan 8.360 nan 0.000 0.451 75 T N -2.191 112.351 114.554 -0.021 0.000 3.067 75 T HA 0.129 4.480 4.350 0.002 0.000 0.257 75 T C 0.560 175.194 174.700 -0.111 0.000 1.105 75 T CA 0.487 62.555 62.100 -0.054 0.000 1.104 75 T CB -0.180 68.666 68.868 -0.036 0.000 0.925 75 T HN 0.244 nan 8.240 nan 0.000 0.498 76 K N 1.129 121.440 120.400 -0.148 0.000 3.230 76 K HA -0.165 4.156 4.320 0.002 0.000 0.285 76 K C -0.046 176.448 176.600 -0.176 0.000 1.196 76 K CA 0.768 56.904 56.287 -0.252 0.000 0.838 76 K CB -1.521 30.758 32.500 -0.368 0.000 1.262 76 K HN 0.834 nan 8.250 nan 0.000 0.492 77 E N 1.345 121.480 120.200 -0.108 0.000 2.313 77 E HA 0.280 4.631 4.350 0.002 0.000 0.276 77 E C -0.479 176.081 176.600 -0.066 0.000 1.031 77 E CA -0.369 55.986 56.400 -0.075 0.000 0.857 77 E CB 0.653 30.325 29.700 -0.048 0.000 1.040 77 E HN 0.212 nan 8.360 nan 0.000 0.408 78 I N 4.440 124.983 120.570 -0.045 0.000 2.354 78 I HA 0.318 4.489 4.170 0.002 0.000 0.292 78 I C -0.040 176.095 176.117 0.030 0.000 0.989 78 I CA -0.701 60.597 61.300 -0.003 0.000 1.188 78 I CB 1.480 39.489 38.000 0.015 0.000 1.342 78 I HN 0.422 nan 8.210 nan 0.000 0.457 79 K N 5.379 125.802 120.400 0.037 0.000 2.340 79 K HA 0.625 4.946 4.320 0.002 0.000 0.244 79 K C -0.477 176.130 176.600 0.012 0.000 0.973 79 K CA -1.017 55.283 56.287 0.022 0.000 0.828 79 K CB 2.350 34.850 32.500 0.000 0.000 1.226 79 K HN 0.401 nan 8.250 nan 0.000 0.437 80 R N 1.691 122.170 120.500 -0.035 0.000 2.886 80 R HA 0.144 4.485 4.340 0.002 0.000 0.306 80 R C -1.669 174.596 176.300 -0.058 0.000 1.300 80 R CA -1.405 54.607 56.100 -0.147 0.000 1.441 80 R CB 0.324 30.513 30.300 -0.186 0.000 1.328 80 R HN 0.490 nan 8.270 nan 0.000 0.629 81 P HA -0.231 nan 4.420 nan 0.000 0.222 81 P C 0.046 177.553 177.300 0.346 0.000 1.157 81 P CA 1.772 65.008 63.100 0.227 0.000 0.905 81 P CB 0.054 31.996 31.700 0.403 0.000 0.792 82 F N -4.983 114.950 119.950 -0.028 0.000 3.122 82 F HA 0.624 5.152 4.527 0.002 0.000 0.325 82 F C -1.893 173.876 175.800 -0.052 0.000 1.162 82 F CA -1.454 56.526 58.000 -0.032 0.000 0.876 82 F CB 0.766 39.767 39.000 0.001 0.000 1.429 82 F HN -0.358 nan 8.300 nan 0.000 0.484 83 V N 1.368 121.328 119.914 0.077 0.000 2.656 83 V HA 0.523 4.644 4.120 0.002 0.000 0.307 83 V C -0.219 175.938 176.094 0.105 0.000 1.051 83 V CA -0.818 61.449 62.300 -0.055 0.000 0.893 83 V CB 1.602 33.409 31.823 -0.027 0.000 0.999 83 V HN 0.946 nan 8.190 nan 0.000 0.426 84 S N 2.794 118.508 115.700 0.023 0.000 2.549 84 S HA 0.037 4.508 4.470 0.002 0.000 0.286 84 S C 1.199 175.785 174.600 -0.024 0.000 1.314 84 S CA -0.106 58.150 58.200 0.093 0.000 1.062 84 S CB 0.127 63.363 63.200 0.061 0.000 0.865 84 S HN 0.952 nan 8.310 nan 0.000 0.498 85 H N 2.971 121.917 119.070 -0.206 0.000 2.539 85 H HA 0.371 4.928 4.556 0.002 0.000 0.269 85 H C -0.225 174.925 175.328 -0.296 0.000 0.980 85 H CA -0.255 55.645 56.048 -0.246 0.000 1.152 85 H CB 0.024 29.600 29.762 -0.311 0.000 1.407 85 H HN 0.299 nan 8.280 nan 0.000 0.564 86 K N 1.412 121.360 120.400 -0.752 0.000 2.156 86 K HA 0.571 4.892 4.320 0.002 0.000 0.254 86 K C -0.224 176.152 176.600 -0.373 0.000 0.950 86 K CA -0.771 55.076 56.287 -0.734 0.000 0.849 86 K CB 2.503 34.139 32.500 -1.441 0.000 1.100 86 K HN 0.223 nan 8.250 nan 0.000 0.434 87 A N 2.781 125.449 122.820 -0.253 0.000 2.440 87 A HA 0.176 4.497 4.320 0.002 0.000 0.251 87 A C 0.101 177.669 177.584 -0.026 0.000 1.089 87 A CA -0.134 51.835 52.037 -0.113 0.000 0.779 87 A CB -0.296 18.635 19.000 -0.116 0.000 1.022 87 A HN 0.844 nan 8.150 nan 0.000 0.492 88 N N 0.378 119.091 118.700 0.022 0.000 2.671 88 N HA -0.104 4.637 4.740 0.002 0.000 0.261 88 N C -2.672 172.916 175.510 0.129 0.000 1.053 88 N CA 0.999 54.113 53.050 0.107 0.000 0.732 88 N CB -1.406 37.138 38.487 0.094 0.000 0.887 88 N HN 0.581 nan 8.380 nan 0.000 0.546 89 P HA 0.188 nan 4.420 nan 0.000 0.271 89 P C 0.176 177.500 177.300 0.040 0.000 1.216 89 P CA -0.091 63.075 63.100 0.109 0.000 0.776 89 P CB 1.321 33.064 31.700 0.073 0.000 0.881 90 A N 2.173 124.997 122.820 0.007 0.000 2.312 90 A HA 0.619 4.940 4.320 0.002 0.000 0.215 90 A C 0.674 178.236 177.584 -0.035 0.000 1.256 90 A CA 0.583 52.594 52.037 -0.043 0.000 0.966 90 A CB 0.187 19.122 19.000 -0.109 0.000 1.053 90 A HN 0.685 nan 8.150 nan 0.000 0.510 91 A N -0.438 122.357 122.820 -0.042 0.000 2.594 91 A HA 0.721 5.042 4.320 0.002 0.000 0.295 91 A C -1.494 176.044 177.584 -0.077 0.000 1.071 91 A CA -0.331 51.682 52.037 -0.040 0.000 0.685 91 A CB 0.802 19.812 19.000 0.017 0.000 1.285 91 A HN 0.247 nan 8.150 nan 0.000 0.405 92 I N 1.194 121.720 120.570 -0.073 0.000 2.447 92 I HA 0.427 4.598 4.170 0.002 0.000 0.287 92 I C -0.757 175.348 176.117 -0.019 0.000 1.023 92 I CA -0.649 60.612 61.300 -0.065 0.000 1.083 92 I CB 2.173 40.140 38.000 -0.055 0.000 1.245 92 I HN 0.464 nan 8.210 nan 0.000 0.434 93 K N 6.545 126.949 120.400 0.007 0.000 2.413 93 K HA 0.588 4.909 4.320 0.002 0.000 0.257 93 K C -0.822 175.903 176.600 0.207 0.000 0.946 93 K CA -0.312 56.021 56.287 0.077 0.000 0.823 93 K CB 1.618 34.078 32.500 -0.066 0.000 1.109 93 K HN 0.448 nan 8.250 nan 0.000 0.427 94 I N 3.700 124.367 120.570 0.162 0.000 2.416 94 I HA 0.113 4.284 4.170 0.002 0.000 0.288 94 I C 0.837 176.997 176.117 0.071 0.000 1.051 94 I CA -0.592 60.770 61.300 0.104 0.000 1.375 94 I CB 0.569 38.536 38.000 -0.055 0.000 1.407 94 I HN 0.539 nan 8.210 nan 0.000 0.516 95 H N 6.428 125.457 119.070 -0.069 0.000 2.671 95 H HA 0.058 4.614 4.556 0.001 0.000 0.372 95 H C 0.777 175.762 175.328 -0.571 0.000 1.227 95 H CA 0.356 56.134 56.048 -0.450 0.000 1.426 95 H CB 1.166 30.835 29.762 -0.156 0.000 1.480 95 H HN 0.590 nan 8.280 nan 0.000 0.611 96 K N 0.906 120.688 120.400 -1.030 0.000 2.209 96 K HA -0.138 4.183 4.320 0.002 0.000 0.204 96 K C 0.725 177.171 176.600 -0.257 0.000 1.048 96 K CA 1.700 57.453 56.287 -0.891 0.000 0.940 96 K CB 0.023 31.627 32.500 -1.494 0.000 0.729 96 K HN 0.620 nan 8.250 nan 0.000 0.451 97 D N -1.285 119.162 120.400 0.079 0.000 2.324 97 D HA 0.049 4.690 4.640 0.002 0.000 0.235 97 D C 1.008 177.281 176.300 -0.046 0.000 1.095 97 D CA 0.713 54.690 54.000 -0.039 0.000 0.871 97 D CB 0.222 40.946 40.800 -0.126 0.000 0.906 97 D HN 0.373 nan 8.370 nan 0.000 0.522 98 G N -0.006 108.768 108.800 -0.043 0.000 2.225 98 G HA2 -0.337 3.624 3.960 0.002 0.000 0.254 98 G HA3 -0.337 3.624 3.960 0.002 0.000 0.254 98 G C 0.478 175.374 174.900 -0.006 0.000 0.988 98 G CA -0.027 45.052 45.100 -0.036 0.000 0.625 98 G HN 0.480 nan 8.290 nan 0.000 0.527 99 R N -0.504 120.030 120.500 0.057 0.000 2.738 99 R HA 0.512 4.853 4.340 0.002 0.000 0.268 99 R C -0.228 176.177 176.300 0.174 0.000 1.062 99 R CA -0.270 55.886 56.100 0.093 0.000 1.158 99 R CB 0.361 30.742 30.300 0.135 0.000 1.046 99 R HN 0.130 nan 8.270 nan 0.000 0.493 100 L N 2.845 124.108 121.223 0.066 0.000 2.272 100 L HA 0.338 4.679 4.340 0.002 0.000 0.289 100 L C -0.734 176.180 176.870 0.074 0.000 1.032 100 L CA 0.311 55.183 54.840 0.053 0.000 0.810 100 L CB 0.809 42.817 42.059 -0.086 0.000 1.205 100 L HN 0.415 nan 8.230 nan 0.000 0.422 101 F N 3.126 123.009 119.950 -0.112 0.000 2.415 101 F HA 0.533 5.061 4.527 0.002 0.000 0.348 101 F C 0.044 175.624 175.800 -0.366 0.000 1.119 101 F CA -0.890 56.967 58.000 -0.240 0.000 1.069 101 F CB 1.516 40.374 39.000 -0.237 0.000 1.124 101 F HN 0.040 nan 8.300 nan 0.000 0.472 102 V N 3.579 123.183 119.914 -0.517 0.000 2.409 102 V HA 0.255 4.376 4.120 0.002 0.000 0.291 102 V C -0.370 175.488 176.094 -0.392 0.000 1.020 102 V CA -0.927 61.035 62.300 -0.564 0.000 0.848 102 V CB 1.266 32.471 31.823 -1.030 0.000 0.990 102 V HN 0.826 nan 8.190 nan 0.000 0.430 103 C N 5.902 125.076 119.300 -0.211 0.000 2.463 103 C HA 0.737 5.198 4.460 0.002 0.000 0.380 103 C C -0.187 174.790 174.990 -0.021 0.000 1.264 103 C CA -0.688 58.225 59.018 -0.174 0.000 2.161 103 C CB -0.503 27.151 27.740 -0.144 0.000 2.515 103 C HN 0.894 nan 8.230 nan 0.000 0.565 104 Y N -0.200 120.049 120.300 -0.085 0.000 2.562 104 Y HA 0.664 5.215 4.550 0.002 0.000 0.345 104 Y C -0.153 175.745 175.900 -0.003 0.000 1.045 104 Y CA -1.303 56.776 58.100 -0.035 0.000 1.028 104 Y CB 0.523 38.982 38.460 -0.001 0.000 1.297 104 Y HN 0.412 nan 8.280 nan 0.000 0.463 105 L N 2.469 123.794 121.223 0.169 0.000 2.477 105 L HA 0.374 4.715 4.340 0.002 0.000 0.220 105 L C 1.592 178.537 176.870 0.125 0.000 1.106 105 L CA 0.601 55.537 54.840 0.161 0.000 0.851 105 L CB -0.458 41.790 42.059 0.316 0.000 0.994 105 L HN 1.212 nan 8.230 nan 0.000 0.462 106 G N 2.082 110.964 108.800 0.137 0.000 2.591 106 G HA2 -0.428 3.533 3.960 0.002 0.000 0.298 106 G HA3 -0.428 3.533 3.960 0.002 0.000 0.298 106 G C 0.449 175.198 174.900 -0.252 0.000 1.195 106 G CA 0.494 45.614 45.100 0.034 0.000 0.989 106 G HN 0.496 nan 8.290 nan 0.000 0.551 107 D N 0.610 120.914 120.400 -0.160 0.000 2.328 107 D HA 0.272 4.913 4.640 0.002 0.000 0.226 107 D C 1.381 177.621 176.300 -0.100 0.000 1.066 107 D CA 0.724 54.592 54.000 -0.220 0.000 0.861 107 D CB -0.522 40.246 40.800 -0.053 0.000 0.912 107 D HN 0.992 nan 8.370 nan 0.000 0.521 108 F N -0.850 119.179 119.950 0.132 0.000 2.748 108 F HA -0.305 4.223 4.527 0.002 0.000 0.370 108 F C 1.554 177.442 175.800 0.146 0.000 0.620 108 F CA 0.808 58.908 58.000 0.166 0.000 1.233 108 F CB -1.228 37.873 39.000 0.168 0.000 1.708 108 F HN 0.120 nan 8.300 nan 0.000 0.298 109 K N -0.722 119.827 120.400 0.249 0.000 2.443 109 K HA 0.228 4.549 4.320 0.002 0.000 0.200 109 K C 1.447 178.116 176.600 0.114 0.000 1.278 109 K CA 1.110 57.500 56.287 0.172 0.000 0.925 109 K CB 0.880 33.460 32.500 0.134 0.000 1.225 109 K HN 0.273 nan 8.250 nan 0.000 0.514 110 S N -0.836 114.919 115.700 0.092 0.000 2.184 110 S HA -0.080 4.391 4.470 0.002 0.000 0.253 110 S C 1.022 175.648 174.600 0.044 0.000 0.950 110 S CA 0.009 58.237 58.200 0.048 0.000 1.541 110 S CB -0.117 63.093 63.200 0.016 0.000 1.172 110 S HN 0.110 nan 8.310 nan 0.000 0.577 111 T N 0.776 115.366 114.554 0.061 0.000 3.393 111 T HA 0.548 4.899 4.350 0.002 0.000 0.248 111 T C 0.829 175.610 174.700 0.134 0.000 0.992 111 T CA 0.278 62.425 62.100 0.078 0.000 0.929 111 T CB -0.269 68.635 68.868 0.061 0.000 1.065 111 T HN 0.600 nan 8.240 nan 0.000 0.597 112 G N -0.663 108.174 108.800 0.062 0.000 2.535 112 G HA2 0.734 4.695 3.960 0.002 0.000 0.303 112 G HA3 0.734 4.695 3.960 0.002 0.000 0.303 112 G C -0.007 174.639 174.900 -0.424 0.000 1.237 112 G CA -0.377 44.659 45.100 -0.106 0.000 0.986 112 G HN 0.805 nan 8.290 nan 0.000 0.494 113 G N -1.716 106.375 108.800 -1.182 0.000 2.335 113 G HA2 0.432 4.394 3.960 0.002 0.000 0.291 113 G HA3 0.432 4.394 3.960 0.002 0.000 0.291 113 G C -1.788 172.476 174.900 -1.060 0.000 1.261 113 G CA -0.756 43.772 45.100 -0.953 0.000 0.871 113 G HN 0.766 nan 8.290 nan 0.000 0.491 114 I N 0.745 121.056 120.570 -0.432 0.000 2.569 114 I HA 0.568 4.739 4.170 0.002 0.000 0.290 114 I C -0.914 175.232 176.117 0.049 0.000 1.088 114 I CA -0.761 60.407 61.300 -0.220 0.000 1.047 114 I CB 2.099 39.911 38.000 -0.313 0.000 1.237 114 I HN 0.640 nan 8.210 nan 0.000 0.421 115 F N 4.349 124.316 119.950 0.028 0.000 2.593 115 F HA 0.982 5.510 4.527 0.002 0.000 0.320 115 F C -0.601 175.057 175.800 -0.237 0.000 1.060 115 F CA -0.793 57.177 58.000 -0.051 0.000 0.940 115 F CB 1.493 40.541 39.000 0.081 0.000 1.268 115 F HN 0.416 nan 8.300 nan 0.000 0.475 116 A N 1.620 124.354 122.820 -0.143 0.000 2.354 116 A HA 1.029 5.350 4.320 0.002 0.000 0.321 116 A C -0.935 176.633 177.584 -0.026 0.000 1.125 116 A CA -0.268 51.498 52.037 -0.452 0.000 0.799 116 A CB 1.183 19.584 19.000 -0.998 0.000 1.293 116 A HN 1.994 nan 8.150 nan 0.000 0.452 117 A N -0.254 122.524 122.820 -0.070 0.000 2.564 117 A HA 0.791 5.112 4.320 0.002 0.000 0.291 117 A C -0.054 177.472 177.584 -0.096 0.000 1.102 117 A CA 0.125 52.134 52.037 -0.046 0.000 0.660 117 A CB 0.152 19.172 19.000 0.032 0.000 1.283 117 A HN 1.970 nan 8.150 nan 0.000 0.430 118 T N -1.942 112.521 114.554 -0.152 0.000 2.816 118 T HA 0.392 4.743 4.350 0.002 0.000 0.282 118 T C 0.916 175.549 174.700 -0.113 0.000 0.993 118 T CA 0.462 62.492 62.100 -0.117 0.000 0.994 118 T CB 1.094 69.895 68.868 -0.112 0.000 1.025 118 T HN 0.807 nan 8.240 nan 0.000 0.529 119 E N 0.456 120.636 120.200 -0.034 0.000 2.284 119 E HA -0.239 4.112 4.350 0.002 0.000 0.200 119 E C 0.995 177.704 176.600 0.183 0.000 1.008 119 E CA 1.164 57.613 56.400 0.081 0.000 0.829 119 E CB -0.089 29.706 29.700 0.159 0.000 0.744 119 E HN 0.571 nan 8.360 nan 0.000 0.491 120 N N -1.104 117.585 118.700 -0.018 0.000 2.205 120 N HA 0.068 4.809 4.740 0.002 0.000 0.201 120 N C 0.640 175.868 175.510 -0.470 0.000 1.128 120 N CA 0.777 53.794 53.050 -0.055 0.000 0.867 120 N CB 1.525 39.995 38.487 -0.029 0.000 0.996 120 N HN 0.267 nan 8.380 nan 0.000 0.503 121 G N 1.160 109.338 108.800 -1.037 0.000 2.131 121 G HA2 -0.185 3.776 3.960 0.002 0.000 0.223 121 G HA3 -0.185 3.776 3.960 0.002 0.000 0.223 121 G C -0.514 174.010 174.900 -0.628 0.000 0.990 121 G CA -0.212 43.977 45.100 -1.518 0.000 0.671 121 G HN 0.246 nan 8.290 nan 0.000 0.521 122 D N 0.097 120.260 120.400 -0.394 0.000 2.332 122 D HA 0.428 5.069 4.640 0.002 0.000 0.252 122 D C 0.968 177.147 176.300 -0.201 0.000 1.050 122 D CA -0.094 53.757 54.000 -0.248 0.000 0.970 122 D CB 0.319 41.017 40.800 -0.170 0.000 1.141 122 D HN 0.346 nan 8.370 nan 0.000 0.485 123 N N -0.144 118.458 118.700 -0.162 0.000 2.758 123 N HA -0.176 4.565 4.740 0.002 0.000 0.248 123 N C -0.490 174.944 175.510 -0.127 0.000 1.076 123 N CA -0.225 52.749 53.050 -0.126 0.000 0.696 123 N CB -1.225 37.203 38.487 -0.099 0.000 0.979 123 N HN 0.334 nan 8.380 nan 0.000 0.550 124 L N 1.595 122.713 121.223 -0.175 0.000 2.654 124 L HA -0.051 4.290 4.340 0.002 0.000 0.271 124 L C 0.998 177.807 176.870 -0.101 0.000 1.169 124 L CA 0.773 55.509 54.840 -0.173 0.000 0.947 124 L CB -0.082 41.735 42.059 -0.403 0.000 1.232 124 L HN 0.266 nan 8.230 nan 0.000 0.486 125 Q N 1.597 121.382 119.800 -0.025 0.000 2.353 125 Q HA 0.457 4.798 4.340 0.002 0.000 0.268 125 Q C -1.507 174.516 176.000 0.039 0.000 1.045 125 Q CA -1.097 54.699 55.803 -0.012 0.000 0.811 125 Q CB 2.421 31.140 28.738 -0.032 0.000 1.305 125 Q HN 0.339 nan 8.270 nan 0.000 0.447 126 D N 2.898 123.329 120.400 0.053 0.000 2.316 126 D HA 0.168 4.809 4.640 0.002 0.000 0.245 126 D C 0.676 177.001 176.300 0.041 0.000 1.171 126 D CA -0.321 53.732 54.000 0.088 0.000 0.856 126 D CB 0.979 41.836 40.800 0.094 0.000 1.090 126 D HN 0.484 nan 8.370 nan 0.000 0.476 127 I N 1.883 122.442 120.570 -0.018 0.000 2.480 127 I HA 0.087 4.258 4.170 0.002 0.000 0.251 127 I C 0.793 176.906 176.117 -0.006 0.000 1.124 127 I CA 0.841 62.097 61.300 -0.074 0.000 1.444 127 I CB -0.198 37.657 38.000 -0.241 0.000 1.098 127 I HN 0.351 nan 8.210 nan 0.000 0.428 128 I N 1.095 121.651 120.570 -0.023 0.000 2.531 128 I HA 0.160 4.331 4.170 0.002 0.000 0.283 128 I C -0.086 176.037 176.117 0.010 0.000 1.083 128 I CA -0.467 60.810 61.300 -0.038 0.000 1.071 128 I CB 1.977 39.857 38.000 -0.201 0.000 1.210 128 I HN 0.020 nan 8.210 nan 0.000 0.450 129 E N 3.701 123.936 120.200 0.058 0.000 2.438 129 E HA -0.027 4.324 4.350 0.002 0.000 0.261 129 E C -0.069 176.587 176.600 0.092 0.000 1.103 129 E CA 0.115 56.568 56.400 0.089 0.000 0.959 129 E CB 1.183 30.927 29.700 0.072 0.000 0.958 129 E HN 0.517 nan 8.360 nan 0.000 0.447 130 D N 0.888 121.370 120.400 0.137 0.000 2.120 130 D HA -0.178 4.463 4.640 0.002 0.000 0.216 130 D C 1.600 177.948 176.300 0.079 0.000 0.999 130 D CA 1.084 55.175 54.000 0.151 0.000 0.903 130 D CB 0.095 40.980 40.800 0.142 0.000 1.104 130 D HN 0.245 nan 8.370 nan 0.000 0.466 131 L N 0.610 121.867 121.223 0.057 0.000 2.217 131 L HA -0.027 4.314 4.340 0.002 0.000 0.211 131 L C 2.384 179.262 176.870 0.012 0.000 1.107 131 L CA 1.113 55.970 54.840 0.029 0.000 0.783 131 L CB -1.543 40.530 42.059 0.024 0.000 0.919 131 L HN 0.166 nan 8.230 nan 0.000 0.442 132 S N -1.128 114.584 115.700 0.019 0.000 2.481 132 S HA -0.057 4.414 4.470 0.002 0.000 0.231 132 S C 1.082 175.672 174.600 -0.017 0.000 0.996 132 S CA 0.488 58.693 58.200 0.008 0.000 0.942 132 S CB -0.713 62.501 63.200 0.024 0.000 0.768 132 S HN 0.561 nan 8.310 nan 0.000 0.520 133 T N -2.433 112.106 114.554 -0.025 0.000 2.912 133 T HA 0.800 5.151 4.350 0.002 0.000 0.288 133 T C 0.278 174.861 174.700 -0.195 0.000 1.030 133 T CA -0.439 61.589 62.100 -0.120 0.000 1.020 133 T CB 1.822 70.705 68.868 0.025 0.000 1.056 133 T HN 0.177 nan 8.240 nan 0.000 0.480 134 A N 1.084 123.655 122.820 -0.414 0.000 2.370 134 A HA 0.408 4.729 4.320 0.002 0.000 0.238 134 A C -0.130 177.294 177.584 -0.267 0.000 1.289 134 A CA -0.617 51.243 52.037 -0.294 0.000 0.885 134 A CB -0.858 17.985 19.000 -0.261 0.000 0.961 134 A HN 0.797 nan 8.150 nan 0.000 0.499 135 Y N -2.177 118.103 120.300 -0.032 0.000 2.300 135 Y HA 0.407 4.958 4.550 0.002 0.000 0.328 135 Y C 0.548 176.446 175.900 -0.003 0.000 1.270 135 Y CA -0.835 57.258 58.100 -0.012 0.000 1.352 135 Y CB 0.825 39.248 38.460 -0.062 0.000 1.286 135 Y HN 0.074 nan 8.280 nan 0.000 0.536 136 C N 3.781 123.234 119.300 0.254 0.000 2.978 136 C HA 0.417 4.878 4.460 0.002 0.000 0.274 136 C C -0.263 174.850 174.990 0.205 0.000 1.087 136 C CA -1.116 58.020 59.018 0.196 0.000 1.453 136 C CB -1.394 26.529 27.740 0.304 0.000 1.838 136 C HN 0.599 nan 8.230 nan 0.000 0.470 137 I N 2.286 122.868 120.570 0.019 0.000 2.379 137 I HA 0.111 4.282 4.170 0.002 0.000 0.290 137 I C 0.995 177.109 176.117 -0.004 0.000 1.063 137 I CA 0.566 61.873 61.300 0.012 0.000 1.351 137 I CB 0.885 38.717 38.000 -0.280 0.000 1.410 137 I HN 0.597 nan 8.210 nan 0.000 0.505 138 D N 3.525 123.974 120.400 0.081 0.000 2.324 138 D HA 0.010 4.651 4.640 0.002 0.000 0.212 138 D C 0.282 176.587 176.300 0.009 0.000 0.984 138 D CA 0.702 54.675 54.000 -0.045 0.000 0.885 138 D CB 0.668 41.402 40.800 -0.110 0.000 0.996 138 D HN 0.562 nan 8.370 nan 0.000 0.505 142 F N 5.066 125.113 119.950 0.162 0.000 2.412 142 F HA 0.552 5.080 4.527 0.002 0.000 0.348 142 F C 0.760 176.569 175.800 0.015 0.000 1.102 142 F CA 0.009 58.017 58.000 0.013 0.000 1.196 142 F CB 0.983 39.851 39.000 -0.220 0.000 1.144 142 F HN 0.795 nan 8.300 nan 0.000 0.541 143 D N -0.587 119.930 120.400 0.195 0.000 2.432 143 D HA 0.185 4.826 4.640 0.002 0.000 0.258 143 D C 0.954 177.188 176.300 -0.110 0.000 1.146 143 D CA -0.415 53.675 54.000 0.150 0.000 1.015 143 D CB 0.386 41.330 40.800 0.239 0.000 1.107 143 D HN 0.364 nan 8.370 nan 0.000 0.529 144 S N -0.765 114.944 115.700 0.014 0.000 2.469 144 S HA -0.170 4.301 4.470 0.002 0.000 0.238 144 S C 1.139 175.721 174.600 -0.030 0.000 0.998 144 S CA 0.575 58.797 58.200 0.036 0.000 0.957 144 S CB -0.505 62.770 63.200 0.124 0.000 0.764 144 S HN 0.509 nan 8.310 nan 0.000 0.514 145 K N 0.568 120.921 120.400 -0.078 0.000 2.404 145 K HA 0.305 4.626 4.320 0.002 0.000 0.194 145 K C 1.347 177.878 176.600 -0.115 0.000 1.023 145 K CA 0.375 56.642 56.287 -0.033 0.000 1.094 145 K CB 0.015 32.530 32.500 0.024 0.000 0.841 145 K HN 0.529 nan 8.250 nan 0.000 0.523 146 G N 0.906 109.410 108.800 -0.494 0.000 2.194 146 G HA2 -0.231 3.730 3.960 0.002 0.000 0.236 146 G HA3 -0.231 3.730 3.960 0.002 0.000 0.236 146 G C 0.451 175.353 174.900 0.003 0.000 0.987 146 G CA -0.226 44.583 45.100 -0.484 0.000 0.635 146 G HN 0.497 nan 8.290 nan 0.000 0.520 147 G N -0.185 108.640 108.800 0.041 0.000 2.580 147 G HA2 0.834 4.795 3.960 0.002 0.000 0.278 147 G HA3 0.834 4.795 3.960 0.002 0.000 0.278 147 G C -0.312 174.703 174.900 0.193 0.000 1.212 147 G CA -0.146 44.984 45.100 0.050 0.000 0.939 147 G HN 1.455 nan 8.290 nan 0.000 0.513 148 F N -2.673 117.124 119.950 -0.254 0.000 2.668 148 F HA 0.663 5.190 4.527 0.001 0.000 0.309 148 F C -2.003 173.660 175.800 -0.229 0.000 1.117 148 F CA -2.101 55.790 58.000 -0.182 0.000 0.951 148 F CB 1.169 39.906 39.000 -0.438 0.000 1.323 148 F HN 0.401 nan 8.300 nan 0.000 0.451 149 Y N 2.461 122.920 120.300 0.265 0.000 2.360 149 Y HA 0.668 5.219 4.550 0.002 0.000 0.337 149 Y C -0.374 175.689 175.900 0.273 0.000 1.039 149 Y CA -1.229 56.978 58.100 0.179 0.000 1.109 149 Y CB 1.600 40.141 38.460 0.134 0.000 1.201 149 Y HN 0.676 nan 8.280 nan 0.000 0.458 150 F N -0.932 119.177 119.950 0.265 0.000 2.603 150 F HA 0.852 5.380 4.527 0.002 0.000 0.317 150 F C -0.574 175.333 175.800 0.178 0.000 1.066 150 F CA -1.270 56.848 58.000 0.197 0.000 0.941 150 F CB 1.361 40.456 39.000 0.158 0.000 1.291 150 F HN 0.387 nan 8.300 nan 0.000 0.472 151 T N -0.585 114.192 114.554 0.372 0.000 2.795 151 T HA 0.316 4.667 4.350 0.002 0.000 0.282 151 T C -1.034 173.923 174.700 0.430 0.000 0.980 151 T CA -0.613 61.653 62.100 0.277 0.000 1.012 151 T CB 1.263 70.269 68.868 0.230 0.000 0.936 151 T HN 0.690 nan 8.240 nan 0.000 0.457 152 D N 2.110 122.742 120.400 0.386 0.000 2.411 152 D HA 0.179 4.820 4.640 0.002 0.000 0.225 152 D C -0.959 175.551 176.300 0.351 0.000 1.156 152 D CA -1.054 53.217 54.000 0.451 0.000 0.874 152 D CB 0.002 41.130 40.800 0.547 0.000 1.034 152 D HN 0.527 nan 8.370 nan 0.000 0.502 153 F N 5.116 125.178 119.950 0.187 0.000 2.661 153 F HA 0.271 4.799 4.527 0.002 0.000 0.356 153 F C 0.108 175.983 175.800 0.126 0.000 1.244 153 F CA -0.126 57.951 58.000 0.129 0.000 1.290 153 F CB -0.339 38.731 39.000 0.118 0.000 1.677 153 F HN 0.153 nan 8.300 nan 0.000 0.649 154 R N 1.539 122.058 120.500 0.032 0.000 2.771 154 R HA 0.715 5.056 4.340 0.002 0.000 0.274 154 R C 0.129 176.384 176.300 -0.074 0.000 0.987 154 R CA -0.607 55.505 56.100 0.019 0.000 0.908 154 R CB 1.836 32.197 30.300 0.101 0.000 1.213 154 R HN 0.583 nan 8.270 nan 0.000 0.468 155 G N 0.694 109.458 108.800 -0.059 0.000 2.545 155 G HA2 -0.200 3.761 3.960 0.002 0.000 0.216 155 G HA3 -0.200 3.761 3.960 0.002 0.000 0.216 155 G C -1.448 173.416 174.900 -0.059 0.000 1.314 155 G CA 0.014 45.025 45.100 -0.148 0.000 0.906 155 G HN 0.772 nan 8.290 nan 0.000 0.563 156 Y N -3.768 116.499 120.300 -0.054 0.000 2.871 156 Y HA 0.652 5.203 4.550 0.002 0.000 0.331 156 Y C 1.667 177.553 175.900 -0.023 0.000 1.378 156 Y CA 0.531 58.600 58.100 -0.052 0.000 1.079 156 Y CB 0.020 38.463 38.460 -0.028 0.000 1.441 156 Y HN 1.809 nan 8.280 nan 0.000 0.446 157 S N 0.335 116.217 115.700 0.304 0.000 2.422 157 S HA -0.338 4.133 4.470 0.002 0.000 0.248 157 S C 1.436 176.110 174.600 0.123 0.000 1.069 157 S CA 2.924 61.237 58.200 0.190 0.000 1.214 157 S CB -1.862 61.453 63.200 0.191 0.000 1.122 157 S HN 1.374 nan 8.310 nan 0.000 0.432 158 T N -1.619 113.041 114.554 0.177 0.000 3.122 158 T HA 0.286 4.637 4.350 0.002 0.000 0.250 158 T C 0.303 174.942 174.700 -0.101 0.000 1.067 158 T CA -0.092 62.047 62.100 0.065 0.000 0.966 158 T CB -0.823 68.123 68.868 0.131 0.000 1.002 158 T HN 0.617 nan 8.240 nan 0.000 0.542 159 N N 2.189 120.665 118.700 -0.372 0.000 2.841 159 N HA 0.231 4.972 4.740 0.002 0.000 0.257 159 N C -2.863 172.433 175.510 -0.358 0.000 1.396 159 N CA -1.811 50.926 53.050 -0.521 0.000 0.823 159 N CB 1.461 39.236 38.487 -1.186 0.000 1.162 159 N HN 0.092 nan 8.380 nan 0.000 0.503 160 P HA 0.061 nan 4.420 nan 0.000 0.241 160 P C 0.594 177.843 177.300 -0.084 0.000 1.760 160 P CA -0.046 62.988 63.100 -0.110 0.000 1.081 160 P CB 0.049 31.713 31.700 -0.061 0.000 1.975 161 L N 0.110 121.277 121.223 -0.094 0.000 2.418 161 L HA 0.132 4.473 4.340 0.002 0.000 0.218 161 L C 1.713 178.601 176.870 0.030 0.000 1.125 161 L CA 0.290 55.110 54.840 -0.034 0.000 0.835 161 L CB -0.419 41.616 42.059 -0.040 0.000 0.953 161 L HN 0.250 nan 8.230 nan 0.000 0.454 162 G N -0.574 108.233 108.800 0.012 0.000 2.588 162 G HA2 0.536 4.497 3.960 0.002 0.000 0.278 162 G HA3 0.536 4.497 3.960 0.002 0.000 0.278 162 G C -0.156 174.781 174.900 0.062 0.000 1.307 162 G CA 0.400 45.543 45.100 0.072 0.000 1.016 162 G HN 0.269 nan 8.290 nan 0.000 0.503 163 G N -2.877 105.974 108.800 0.084 0.000 2.321 163 G HA2 0.497 4.458 3.960 0.002 0.000 0.296 163 G HA3 0.497 4.458 3.960 0.002 0.000 0.296 163 G C -1.962 172.864 174.900 -0.124 0.000 1.287 163 G CA -0.212 44.839 45.100 -0.082 0.000 0.846 163 G HN 1.087 nan 8.290 nan 0.000 0.508 164 V N 0.298 119.977 119.914 -0.392 0.000 2.604 164 V HA 0.745 4.866 4.120 0.002 0.000 0.305 164 V C -1.196 174.484 176.094 -0.690 0.000 1.043 164 V CA -0.636 61.449 62.300 -0.359 0.000 0.888 164 V CB 1.309 33.007 31.823 -0.208 0.000 0.995 164 V HN 0.657 nan 8.190 nan 0.000 0.429 165 Y N 2.678 122.620 120.300 -0.596 0.000 2.536 165 Y HA 0.625 5.176 4.550 0.002 0.000 0.347 165 Y C -0.773 174.858 175.900 -0.448 0.000 1.000 165 Y CA -1.006 56.738 58.100 -0.593 0.000 1.051 165 Y CB 1.908 39.794 38.460 -0.956 0.000 1.259 165 Y HN 0.624 nan 8.280 nan 0.000 0.468 166 Y N 1.301 121.445 120.300 -0.260 0.000 2.364 166 Y HA 0.717 5.268 4.550 0.001 0.000 0.340 166 Y C -1.377 174.307 175.900 -0.360 0.000 0.975 166 Y CA -1.357 56.483 58.100 -0.434 0.000 1.089 166 Y CB 1.214 39.376 38.460 -0.497 0.000 1.192 166 Y HN 0.381 nan 8.280 nan 0.000 0.454 167 V N 6.341 125.465 119.914 -1.317 0.000 2.384 167 V HA 0.320 4.441 4.120 0.002 0.000 0.287 167 V C -0.180 175.195 176.094 -1.197 0.000 1.020 167 V CA -0.841 60.823 62.300 -1.059 0.000 0.850 167 V CB 1.250 32.333 31.823 -1.233 0.000 0.987 167 V HN 0.934 nan 8.190 nan 0.000 0.436 168 S N 6.560 121.891 115.700 -0.616 0.000 2.569 168 S HA 0.143 4.614 4.470 0.002 0.000 0.274 168 S C -1.134 173.351 174.600 -0.191 0.000 1.353 168 S CA -0.568 57.436 58.200 -0.326 0.000 1.023 168 S CB 0.429 63.569 63.200 -0.101 0.000 0.876 168 S HN 0.667 nan 8.310 nan 0.000 0.540 169 P HA -0.153 nan 4.420 nan 0.000 0.220 169 P C 0.425 177.434 177.300 -0.486 0.000 1.144 169 P CA 1.598 64.609 63.100 -0.149 0.000 0.800 169 P CB -0.324 31.338 31.700 -0.063 0.000 0.772 170 D N -2.293 117.895 120.400 -0.353 0.000 2.339 170 D HA -0.067 4.574 4.640 0.002 0.000 0.217 170 D C 0.246 176.371 176.300 -0.292 0.000 1.050 170 D CA -0.484 53.278 54.000 -0.397 0.000 0.856 170 D CB -0.909 39.801 40.800 -0.150 0.000 0.922 170 D HN -0.005 nan 8.370 nan 0.000 0.518 171 F N -0.168 119.819 119.950 0.062 0.000 3.057 171 F HA -0.251 4.277 4.527 0.002 0.000 0.287 171 F C 1.213 177.031 175.800 0.030 0.000 0.834 171 F CA -0.027 58.012 58.000 0.065 0.000 1.147 171 F CB -1.932 37.187 39.000 0.197 0.000 1.245 171 F HN 0.175 nan 8.300 nan 0.000 0.509 172 R N -0.952 119.622 120.500 0.123 0.000 2.225 172 R HA 0.234 4.575 4.340 0.002 0.000 0.194 172 R C 0.593 176.926 176.300 0.055 0.000 0.957 172 R CA 0.846 56.996 56.100 0.083 0.000 1.042 172 R CB 0.175 30.503 30.300 0.046 0.000 1.004 172 R HN 0.242 nan 8.270 nan 0.000 0.509 173 T N 1.399 115.967 114.554 0.024 0.000 2.807 173 T HA 0.461 4.812 4.350 0.002 0.000 0.279 173 T C -0.604 174.084 174.700 -0.020 0.000 0.993 173 T CA -0.401 61.708 62.100 0.015 0.000 0.970 173 T CB 2.810 71.687 68.868 0.015 0.000 0.950 173 T HN -0.270 nan 8.240 nan 0.000 0.441 174 V N 3.816 123.748 119.914 0.030 0.000 2.407 174 V HA 0.639 4.760 4.120 0.002 0.000 0.291 174 V C 0.279 176.441 176.094 0.114 0.000 1.018 174 V CA -0.805 61.522 62.300 0.045 0.000 0.842 174 V CB 1.485 33.370 31.823 0.104 0.000 0.996 174 V HN 1.078 nan 8.190 nan 0.000 0.426 175 T N 3.891 118.513 114.554 0.113 0.000 2.841 175 T HA 0.636 4.987 4.350 0.002 0.000 0.283 175 T C -2.876 171.899 174.700 0.125 0.000 1.000 175 T CA -2.394 59.785 62.100 0.132 0.000 0.977 175 T CB 2.445 71.368 68.868 0.093 0.000 0.979 175 T HN 0.429 nan 8.240 nan 0.000 0.446 176 P HA 0.224 nan 4.420 nan 0.000 0.271 176 P C 0.315 177.496 177.300 -0.199 0.000 1.216 176 P CA -0.538 62.444 63.100 -0.197 0.000 0.771 176 P CB 0.888 32.498 31.700 -0.150 0.000 0.864 177 I N 2.734 123.126 120.570 -0.298 0.000 2.899 177 I HA 0.275 4.446 4.170 0.002 0.000 0.257 177 I C 1.333 177.326 176.117 -0.207 0.000 1.115 177 I CA 0.565 61.761 61.300 -0.174 0.000 1.451 177 I CB -0.151 37.796 38.000 -0.090 0.000 1.251 177 I HN 0.345 nan 8.210 nan 0.000 0.456 178 I N 0.270 120.666 120.570 -0.290 0.000 2.692 178 I HA 0.254 4.425 4.170 0.002 0.000 0.293 178 I C -1.228 174.714 176.117 -0.292 0.000 1.200 178 I CA -0.354 60.799 61.300 -0.245 0.000 1.036 178 I CB 2.185 40.053 38.000 -0.221 0.000 1.258 178 I HN 0.111 nan 8.210 nan 0.000 0.421 179 Q N 3.841 123.516 119.800 -0.208 0.000 2.962 179 Q HA 0.512 4.853 4.340 0.002 0.000 0.282 179 Q C -0.464 175.469 176.000 -0.112 0.000 1.058 179 Q CA -0.980 54.724 55.803 -0.164 0.000 0.854 179 Q CB 1.309 29.980 28.738 -0.112 0.000 1.441 179 Q HN 0.697 nan 8.270 nan 0.000 0.497 180 N N -0.098 118.561 118.700 -0.069 0.000 2.780 180 N HA -0.149 4.592 4.740 0.002 0.000 0.247 180 N C -1.799 173.674 175.510 -0.062 0.000 1.076 180 N CA 0.421 53.439 53.050 -0.052 0.000 0.688 180 N CB -0.956 37.509 38.487 -0.037 0.000 0.957 180 N HN 0.389 nan 8.380 nan 0.000 0.551 181 I N 0.079 120.602 120.570 -0.079 0.000 2.406 181 I HA 0.196 4.367 4.170 0.002 0.000 0.290 181 I C 0.151 176.234 176.117 -0.057 0.000 0.999 181 I CA -0.744 60.505 61.300 -0.086 0.000 1.124 181 I CB 1.712 39.606 38.000 -0.175 0.000 1.289 181 I HN 0.019 nan 8.210 nan 0.000 0.441 182 S N 5.410 121.091 115.700 -0.031 0.000 3.455 182 S HA 0.165 4.636 4.470 0.002 0.000 0.288 182 S C -0.102 174.445 174.600 -0.089 0.000 1.231 182 S CA -0.319 57.850 58.200 -0.053 0.000 1.031 182 S CB -0.541 62.654 63.200 -0.009 0.000 1.570 182 S HN 0.509 nan 8.310 nan 0.000 0.519 183 V N 0.320 120.150 119.914 -0.140 0.000 4.139 183 V HA -0.204 3.917 4.120 0.002 0.000 0.423 183 V C 0.616 176.623 176.094 -0.145 0.000 0.673 183 V CA 0.181 62.315 62.300 -0.275 0.000 1.778 183 V CB -2.477 29.041 31.823 -0.508 0.000 2.178 183 V HN 0.898 nan 8.190 nan 0.000 0.486 184 A N 3.314 126.122 122.820 -0.020 0.000 2.440 184 A HA 0.674 4.995 4.320 0.002 0.000 0.251 184 A C 0.842 178.549 177.584 0.204 0.000 1.089 184 A CA 0.845 52.920 52.037 0.063 0.000 0.779 184 A CB 0.700 19.739 19.000 0.065 0.000 1.022 184 A HN 0.875 nan 8.150 nan 0.000 0.492 185 N N 1.646 120.463 118.700 0.195 0.000 3.420 185 N HA 0.158 4.899 4.740 0.002 0.000 0.211 185 N C 0.849 176.454 175.510 0.158 0.000 1.201 185 N CA 0.847 54.060 53.050 0.271 0.000 1.134 185 N CB -0.025 38.602 38.487 0.233 0.000 1.366 185 N HN 0.734 nan 8.380 nan 0.000 0.606 186 G N 1.145 110.004 108.800 0.098 0.000 2.503 186 G HA2 0.533 4.494 3.960 0.002 0.000 0.257 186 G HA3 0.533 4.494 3.960 0.002 0.000 0.257 186 G C -0.659 174.304 174.900 0.105 0.000 1.214 186 G CA -0.193 44.948 45.100 0.068 0.000 0.839 186 G HN 0.424 nan 8.290 nan 0.000 0.559 187 I N -0.051 120.587 120.570 0.114 0.000 2.842 187 I HA 0.669 4.840 4.170 0.002 0.000 0.297 187 I C -0.856 175.356 176.117 0.158 0.000 1.380 187 I CA -0.736 60.645 61.300 0.135 0.000 1.018 187 I CB 2.092 40.169 38.000 0.128 0.000 1.311 187 I HN 0.890 nan 8.210 nan 0.000 0.439 188 A N 6.615 129.545 122.820 0.183 0.000 2.605 188 A HA 0.718 5.039 4.320 0.002 0.000 0.294 188 A C -2.288 175.418 177.584 0.204 0.000 1.062 188 A CA -0.510 51.655 52.037 0.214 0.000 0.682 188 A CB 1.566 20.706 19.000 0.234 0.000 1.278 188 A HN 0.626 nan 8.150 nan 0.000 0.410 189 L N 1.804 123.127 121.223 0.167 0.000 2.334 189 L HA 0.552 4.893 4.340 0.002 0.000 0.276 189 L C 1.007 177.945 176.870 0.114 0.000 1.014 189 L CA -0.676 54.212 54.840 0.080 0.000 0.815 189 L CB 2.196 44.293 42.059 0.062 0.000 1.268 189 L HN 0.999 nan 8.230 nan 0.000 0.428 190 S N -0.641 115.109 115.700 0.083 0.000 2.596 190 S HA 0.022 4.493 4.470 0.002 0.000 0.260 190 S C 1.319 175.887 174.600 -0.054 0.000 1.336 190 S CA -0.033 58.215 58.200 0.080 0.000 0.993 190 S CB 1.023 64.268 63.200 0.075 0.000 0.923 190 S HN 0.821 nan 8.310 nan 0.000 0.567 191 T N -1.383 113.091 114.554 -0.133 0.000 2.759 191 T HA -0.206 4.145 4.350 0.002 0.000 0.269 191 T C 1.010 175.715 174.700 0.008 0.000 1.042 191 T CA 1.545 63.538 62.100 -0.179 0.000 1.140 191 T CB -0.957 67.852 68.868 -0.099 0.000 0.864 191 T HN 0.832 nan 8.240 nan 0.000 0.455 192 D N 1.264 121.670 120.400 0.011 0.000 2.340 192 D HA 0.018 4.659 4.640 0.002 0.000 0.220 192 D C 0.623 176.933 176.300 0.017 0.000 1.039 192 D CA 0.077 54.093 54.000 0.026 0.000 0.866 192 D CB -0.740 40.067 40.800 0.011 0.000 0.913 192 D HN 0.681 nan 8.370 nan 0.000 0.523 193 E N -0.567 119.640 120.200 0.011 0.000 2.883 193 E HA -0.281 4.070 4.350 0.002 0.000 0.271 193 E C 0.515 177.082 176.600 -0.055 0.000 1.049 193 E CA 0.740 57.139 56.400 -0.002 0.000 0.817 193 E CB -1.436 28.295 29.700 0.051 0.000 1.407 193 E HN 0.464 nan 8.360 nan 0.000 0.434 194 K N 0.074 120.429 120.400 -0.074 0.000 2.354 194 K HA 0.183 4.504 4.320 0.002 0.000 0.194 194 K C 0.221 176.717 176.600 -0.172 0.000 1.038 194 K CA 0.332 56.555 56.287 -0.106 0.000 1.052 194 K CB 1.180 33.632 32.500 -0.080 0.000 0.861 194 K HN -0.092 nan 8.250 nan 0.000 0.535 195 V N 1.965 121.755 119.914 -0.206 0.000 2.588 195 V HA 0.309 4.430 4.120 0.002 0.000 0.304 195 V C -1.286 174.559 176.094 -0.416 0.000 1.042 195 V CA -1.038 61.049 62.300 -0.354 0.000 0.877 195 V CB 1.954 33.529 31.823 -0.413 0.000 0.996 195 V HN -0.002 nan 8.190 nan 0.000 0.425 196 L N 4.840 125.763 121.223 -0.500 0.000 2.333 196 L HA 0.689 5.030 4.340 0.002 0.000 0.280 196 L C -1.349 175.266 176.870 -0.425 0.000 1.004 196 L CA -0.151 54.438 54.840 -0.420 0.000 0.820 196 L CB 1.431 43.221 42.059 -0.448 0.000 1.247 196 L HN 0.649 nan 8.230 nan 0.000 0.416 197 W N 4.963 126.204 121.300 -0.097 0.000 2.469 197 W HA 0.741 5.402 4.660 0.001 0.000 0.320 197 W C -0.817 175.687 176.519 -0.026 0.000 1.086 197 W CA -0.653 56.661 57.345 -0.052 0.000 1.211 197 W CB 1.795 31.233 29.460 -0.036 0.000 1.298 197 W HN 0.229 nan 8.180 nan 0.000 0.525 198 V N 2.239 122.303 119.914 0.249 0.000 2.808 198 V HA 0.514 4.635 4.120 0.002 0.000 0.308 198 V C -0.136 176.099 176.094 0.236 0.000 1.099 198 V CA -1.088 61.315 62.300 0.172 0.000 0.920 198 V CB 1.911 33.761 31.823 0.045 0.000 1.014 198 V HN 0.541 nan 8.190 nan 0.000 0.425 199 T N 0.215 114.875 114.554 0.176 0.000 2.829 199 T HA 0.651 5.002 4.350 0.002 0.000 0.282 199 T C -0.523 174.267 174.700 0.149 0.000 0.990 199 T CA -0.617 61.584 62.100 0.168 0.000 1.028 199 T CB 1.949 70.839 68.868 0.037 0.000 0.951 199 T HN 0.775 nan 8.240 nan 0.000 0.460 200 E N 2.284 122.594 120.200 0.183 0.000 2.101 200 E HA 0.273 4.624 4.350 0.002 0.000 0.260 200 E C 0.514 177.150 176.600 0.059 0.000 0.897 200 E CA -0.561 55.918 56.400 0.131 0.000 0.744 200 E CB 0.675 30.519 29.700 0.240 0.000 1.140 200 E HN 0.778 nan 8.360 nan 0.000 0.419 201 T N 1.709 116.264 114.554 0.002 0.000 2.674 201 T HA -0.183 4.168 4.350 0.002 0.000 0.265 201 T C 1.768 176.468 174.700 -0.000 0.000 1.039 201 T CA 2.025 64.113 62.100 -0.021 0.000 1.150 201 T CB -0.266 68.582 68.868 -0.034 0.000 0.864 201 T HN 0.655 nan 8.240 nan 0.000 0.427 202 T N -0.389 114.159 114.554 -0.011 0.000 3.160 202 T HA 0.400 4.751 4.350 0.002 0.000 0.257 202 T C 1.445 176.190 174.700 0.075 0.000 1.147 202 T CA 0.615 62.735 62.100 0.034 0.000 1.064 202 T CB -0.157 68.733 68.868 0.036 0.000 0.949 202 T HN 0.326 nan 8.240 nan 0.000 0.526 203 A N 0.875 123.744 122.820 0.081 0.000 2.508 203 A HA 0.408 4.729 4.320 0.002 0.000 0.250 203 A C 0.731 178.400 177.584 0.140 0.000 1.208 203 A CA -0.401 51.702 52.037 0.111 0.000 0.960 203 A CB -0.046 19.017 19.000 0.106 0.000 1.099 203 A HN 0.338 nan 8.150 nan 0.000 0.542 204 N N 0.523 119.307 118.700 0.140 0.000 2.714 204 N HA -0.135 4.606 4.740 0.002 0.000 0.253 204 N C -0.621 175.074 175.510 0.309 0.000 1.024 204 N CA 1.000 54.185 53.050 0.226 0.000 0.726 204 N CB -0.797 37.833 38.487 0.239 0.000 0.908 204 N HN 0.701 nan 8.380 nan 0.000 0.542 205 R N -0.124 120.514 120.500 0.230 0.000 2.744 205 R HA 0.566 4.907 4.340 0.002 0.000 0.279 205 R C -0.505 175.880 176.300 0.141 0.000 0.977 205 R CA -0.984 55.110 56.100 -0.010 0.000 0.906 205 R CB 1.703 31.805 30.300 -0.329 0.000 1.197 205 R HN 0.069 nan 8.270 nan 0.000 0.463 206 L N 2.286 123.456 121.223 -0.088 0.000 2.307 206 L HA 0.376 4.717 4.340 0.002 0.000 0.284 206 L C -0.841 175.895 176.870 -0.224 0.000 1.023 206 L CA -0.197 54.655 54.840 0.019 0.000 0.810 206 L CB 0.999 42.946 42.059 -0.187 0.000 1.231 206 L HN 0.515 nan 8.230 nan 0.000 0.423 207 H N 5.003 124.095 119.070 0.036 0.000 2.459 207 H HA 0.435 4.992 4.556 0.002 0.000 0.332 207 H C -0.741 174.552 175.328 -0.059 0.000 1.094 207 H CA -0.596 55.431 56.048 -0.035 0.000 1.224 207 H CB 1.876 31.609 29.762 -0.048 0.000 1.449 207 H HN 0.507 nan 8.280 nan 0.000 0.484 208 R N 3.850 124.286 120.500 -0.106 0.000 2.409 208 R HA 0.400 4.741 4.340 0.002 0.000 0.313 208 R C -1.141 174.957 176.300 -0.337 0.000 0.953 208 R CA -0.628 55.210 56.100 -0.437 0.000 0.849 208 R CB 0.586 30.566 30.300 -0.533 0.000 1.171 208 R HN 0.548 nan 8.270 nan 0.000 0.458 209 I N 3.706 124.041 120.570 -0.391 0.000 2.382 209 I HA 0.344 4.515 4.170 0.002 0.000 0.285 209 I C 0.038 175.969 176.117 -0.310 0.000 1.007 209 I CA -0.743 60.389 61.300 -0.281 0.000 1.142 209 I CB 1.972 39.833 38.000 -0.232 0.000 1.289 209 I HN 0.599 nan 8.210 nan 0.000 0.453 210 A N 8.142 130.815 122.820 -0.246 0.000 2.354 210 A HA 0.678 4.999 4.320 0.002 0.000 0.281 210 A C -0.352 177.117 177.584 -0.192 0.000 1.174 210 A CA -0.208 51.697 52.037 -0.219 0.000 0.828 210 A CB 0.168 19.061 19.000 -0.179 0.000 1.099 210 A HN 0.708 nan 8.150 nan 0.000 0.516 211 L N 2.309 123.420 121.223 -0.185 0.000 2.334 211 L HA 0.396 4.737 4.340 0.002 0.000 0.275 211 L C 0.531 177.323 176.870 -0.130 0.000 1.036 211 L CA -0.908 53.838 54.840 -0.157 0.000 0.807 211 L CB 1.106 43.069 42.059 -0.159 0.000 1.231 211 L HN 0.645 nan 8.230 nan 0.000 0.438 212 E N 0.835 120.964 120.200 -0.119 0.000 2.397 212 E HA -0.005 4.346 4.350 0.002 0.000 0.254 212 E C 0.130 176.677 176.600 -0.088 0.000 1.231 212 E CA -0.075 56.264 56.400 -0.102 0.000 0.954 212 E CB 0.621 30.264 29.700 -0.096 0.000 1.024 212 E HN 0.532 nan 8.360 nan 0.000 0.481 213 D N 0.441 120.798 120.400 -0.072 0.000 2.218 213 D HA -0.173 4.468 4.640 0.002 0.000 0.204 213 D C 1.080 177.342 176.300 -0.063 0.000 0.976 213 D CA 1.293 55.258 54.000 -0.058 0.000 0.853 213 D CB -0.030 40.743 40.800 -0.044 0.000 0.939 213 D HN 0.418 nan 8.370 nan 0.000 0.481 214 D N -0.404 119.952 120.400 -0.073 0.000 2.378 214 D HA -0.023 4.618 4.640 0.002 0.000 0.222 214 D C 1.742 177.960 176.300 -0.137 0.000 0.980 214 D CA 0.972 54.921 54.000 -0.084 0.000 0.907 214 D CB -0.611 40.144 40.800 -0.075 0.000 0.899 214 D HN 0.244 nan 8.370 nan 0.000 0.527 215 G N -0.184 108.535 108.800 -0.135 0.000 2.168 215 G HA2 -0.322 3.639 3.960 0.002 0.000 0.263 215 G HA3 -0.322 3.639 3.960 0.002 0.000 0.263 215 G C 0.947 175.710 174.900 -0.228 0.000 0.977 215 G CA 1.289 46.289 45.100 -0.167 0.000 0.659 215 G HN 1.036 nan 8.290 nan 0.000 0.533 216 V N -4.351 115.446 119.914 -0.196 0.000 3.485 216 V HA 0.479 4.600 4.120 0.002 0.000 0.280 216 V C 0.737 176.771 176.094 -0.100 0.000 1.495 216 V CA 0.961 63.165 62.300 -0.160 0.000 1.018 216 V CB 0.621 32.350 31.823 -0.156 0.000 0.818 216 V HN 0.263 nan 8.190 nan 0.000 0.436 217 T N 3.005 117.498 114.554 -0.101 0.000 2.795 217 T HA 0.668 5.019 4.350 0.002 0.000 0.282 217 T C -0.121 174.514 174.700 -0.109 0.000 0.980 217 T CA -0.060 61.984 62.100 -0.093 0.000 1.012 217 T CB 1.826 70.644 68.868 -0.084 0.000 0.936 217 T HN 0.230 nan 8.240 nan 0.000 0.457 218 I N 3.343 123.847 120.570 -0.111 0.000 2.441 218 I HA 0.140 4.311 4.170 0.002 0.000 0.287 218 I C 1.068 177.096 176.117 -0.149 0.000 1.049 218 I CA -0.610 60.612 61.300 -0.130 0.000 1.381 218 I CB 0.754 38.683 38.000 -0.119 0.000 1.409 218 I HN 0.516 nan 8.210 nan 0.000 0.523 219 Q N 7.217 126.910 119.800 -0.178 0.000 2.474 219 Q HA 0.110 4.451 4.340 0.002 0.000 0.256 219 Q C -2.067 173.742 176.000 -0.318 0.000 1.048 219 Q CA -1.407 54.258 55.803 -0.231 0.000 0.922 219 Q CB -0.035 28.560 28.738 -0.239 0.000 1.288 219 Q HN 0.374 nan 8.270 nan 0.000 0.484 220 P HA -0.130 nan 4.420 nan 0.000 0.263 220 P C -0.505 176.135 177.300 -1.101 0.000 1.195 220 P CA 0.340 63.063 63.100 -0.628 0.000 0.762 220 P CB -0.167 31.139 31.700 -0.658 0.000 0.799 221 F N 0.749 120.674 119.950 -0.042 0.000 3.019 221 F HA -0.194 4.335 4.527 0.002 0.000 0.259 221 F C 0.828 176.595 175.800 -0.054 0.000 0.976 221 F CA 0.508 58.483 58.000 -0.042 0.000 0.876 221 F CB -2.812 36.169 39.000 -0.032 0.000 0.784 221 F HN 0.379 nan 8.300 nan 0.000 0.786 222 G N -0.300 108.445 108.800 -0.092 0.000 2.939 222 G HA2 0.422 4.383 3.960 0.002 0.000 0.210 222 G HA3 0.422 4.383 3.960 0.002 0.000 0.210 222 G C 0.542 175.394 174.900 -0.080 0.000 1.160 222 G CA 0.241 45.279 45.100 -0.103 0.000 0.770 222 G HN 1.081 nan 8.290 nan 0.000 0.543 223 A N 1.185 123.978 122.820 -0.045 0.000 2.260 223 A HA 0.675 4.996 4.320 0.002 0.000 0.312 223 A C 0.434 178.015 177.584 -0.005 0.000 1.321 223 A CA 0.024 52.035 52.037 -0.044 0.000 0.928 223 A CB 0.273 19.252 19.000 -0.036 0.000 1.158 223 A HN 0.387 nan 8.150 nan 0.000 0.542 224 T N -0.829 113.704 114.554 -0.035 0.000 2.858 224 T HA 0.749 5.100 4.350 0.002 0.000 0.285 224 T C -0.425 174.209 174.700 -0.110 0.000 1.052 224 T CA -0.627 61.447 62.100 -0.043 0.000 1.009 224 T CB 1.104 69.947 68.868 -0.042 0.000 1.241 224 T HN 0.361 nan 8.240 nan 0.000 0.542 225 I N 2.385 122.864 120.570 -0.151 0.000 2.595 225 I HA 0.289 4.460 4.170 0.002 0.000 0.275 225 I C -1.548 174.438 176.117 -0.218 0.000 1.092 225 I CA -2.198 58.925 61.300 -0.296 0.000 1.145 225 I CB 2.094 39.840 38.000 -0.422 0.000 1.276 225 I HN 0.598 nan 8.210 nan 0.000 0.497 226 P HA -0.104 nan 4.420 nan 0.000 0.226 226 P C -0.278 176.964 177.300 -0.097 0.000 1.153 226 P CA 1.125 64.146 63.100 -0.131 0.000 0.777 226 P CB 0.438 32.083 31.700 -0.093 0.000 0.794 227 Y N -0.974 119.090 120.300 -0.394 0.000 2.513 227 Y HA 0.432 4.983 4.550 0.002 0.000 0.340 227 Y C -1.350 174.216 175.900 -0.556 0.000 1.055 227 Y CA -1.381 56.465 58.100 -0.422 0.000 1.020 227 Y CB 1.275 39.387 38.460 -0.580 0.000 1.301 227 Y HN -0.311 nan 8.280 nan 0.000 0.453 228 Y N 5.798 125.646 120.300 -0.753 0.000 2.369 228 Y HA 0.424 4.975 4.550 0.002 0.000 0.337 228 Y C -0.505 175.005 175.900 -0.650 0.000 0.961 228 Y CA -0.674 57.128 58.100 -0.496 0.000 1.186 228 Y CB 0.505 38.773 38.460 -0.321 0.000 1.139 228 Y HN 0.460 nan 8.280 nan 0.000 0.494 229 F N 0.840 120.759 119.950 -0.053 0.000 2.408 229 F HA 0.425 4.952 4.527 0.002 0.000 0.303 229 F C 0.972 176.806 175.800 0.057 0.000 1.268 229 F CA 0.105 58.162 58.000 0.096 0.000 1.218 229 F CB 0.639 39.754 39.000 0.191 0.000 1.283 229 F HN 0.240 nan 8.300 nan 0.000 0.545 230 T N -0.695 114.052 114.554 0.322 0.000 2.894 230 T HA 0.594 4.945 4.350 0.002 0.000 0.309 230 T C -0.754 174.052 174.700 0.177 0.000 1.208 230 T CA 0.067 62.279 62.100 0.188 0.000 1.016 230 T CB 1.140 70.078 68.868 0.117 0.000 1.192 230 T HN 1.355 nan 8.240 nan 0.000 0.491 231 G N 2.348 111.231 108.800 0.138 0.000 2.675 231 G HA2 0.012 3.973 3.960 0.002 0.000 0.686 231 G HA3 0.012 3.973 3.960 0.002 0.000 0.686 231 G C -0.947 174.039 174.900 0.143 0.000 1.215 231 G CA -0.439 44.738 45.100 0.129 0.000 0.777 231 G HN 1.121 nan 8.290 nan 0.000 0.638 232 H N 1.130 120.227 119.070 0.045 0.000 2.548 232 H HA 0.398 4.955 4.556 0.002 0.000 0.331 232 H C 1.112 176.455 175.328 0.025 0.000 1.093 232 H CA 0.457 56.530 56.048 0.042 0.000 1.367 232 H CB 1.500 31.278 29.762 0.028 0.000 1.455 232 H HN 0.711 nan 8.280 nan 0.000 0.519 233 E N 2.464 122.427 120.200 -0.395 0.000 2.057 233 E HA 0.206 4.557 4.350 0.002 0.000 0.190 233 E C 0.338 176.877 176.600 -0.102 0.000 0.969 233 E CA 0.592 56.688 56.400 -0.506 0.000 0.812 233 E CB 0.491 29.977 29.700 -0.356 0.000 0.777 233 E HN 0.885 nan 8.360 nan 0.000 0.455 234 G N 0.100 108.874 108.800 -0.044 0.000 2.315 234 G HA2 0.107 4.068 3.960 0.002 0.000 0.294 234 G HA3 0.107 4.068 3.960 0.002 0.000 0.294 234 G C -2.979 171.833 174.900 -0.147 0.000 1.300 234 G CA -0.997 44.070 45.100 -0.055 0.000 0.843 234 G HN -0.120 nan 8.290 nan 0.000 0.527 235 P HA 0.193 nan 4.420 nan 0.000 0.268 235 P C -0.751 176.434 177.300 -0.191 0.000 1.205 235 P CA 0.446 63.227 63.100 -0.531 0.000 0.771 235 P CB 2.076 33.122 31.700 -1.091 0.000 0.858 236 D N 0.802 121.131 120.400 -0.118 0.000 2.723 236 D HA 0.161 4.802 4.640 0.002 0.000 0.205 236 D C -0.094 176.170 176.300 -0.060 0.000 1.295 236 D CA -0.316 53.663 54.000 -0.035 0.000 1.112 236 D CB 0.890 41.705 40.800 0.025 0.000 1.193 236 D HN 0.259 nan 8.370 nan 0.000 0.610 237 S N -0.764 114.869 115.700 -0.111 0.000 2.584 237 S HA 0.369 4.840 4.470 0.002 0.000 0.270 237 S C 0.324 174.791 174.600 -0.221 0.000 1.346 237 S CA -0.404 57.646 58.200 -0.250 0.000 1.018 237 S CB 0.452 63.247 63.200 -0.675 0.000 0.899 237 S HN 0.567 nan 8.310 nan 0.000 0.542 238 C N -0.033 119.164 119.300 -0.173 0.000 3.288 238 C HA 0.943 5.404 4.460 0.002 0.000 0.318 238 C C -0.463 174.562 174.990 0.058 0.000 1.356 238 C CA -1.308 57.694 59.018 -0.026 0.000 1.359 238 C CB 0.236 27.997 27.740 0.035 0.000 1.688 238 C HN 1.194 nan 8.230 nan 0.000 0.467 239 C N 1.133 120.528 119.300 0.160 0.000 3.288 239 C HA 0.890 5.351 4.460 0.002 0.000 0.318 239 C C -0.424 174.762 174.990 0.327 0.000 1.356 239 C CA -0.674 58.490 59.018 0.243 0.000 1.359 239 C CB 0.452 28.354 27.740 0.271 0.000 1.688 239 C HN 1.403 nan 8.230 nan 0.000 0.467 240 I N 0.189 120.948 120.570 0.315 0.000 3.076 240 I HA 0.935 5.106 4.170 0.002 0.000 0.313 240 I C -0.604 175.720 176.117 0.345 0.000 1.053 240 I CA -0.357 61.132 61.300 0.315 0.000 1.048 240 I CB 1.618 39.704 38.000 0.143 0.000 1.264 240 I HN 0.885 nan 8.210 nan 0.000 0.498 241 D N 0.048 120.612 120.400 0.273 0.000 2.497 241 D HA 0.254 4.895 4.640 0.002 0.000 0.243 241 D C 0.639 176.948 176.300 0.014 0.000 1.039 241 D CA -0.346 53.646 54.000 -0.014 0.000 1.052 241 D CB 1.279 42.063 40.800 -0.027 0.000 1.344 241 D HN 0.620 nan 8.370 nan 0.000 0.553 242 S N -1.073 114.598 115.700 -0.048 0.000 2.500 242 S HA -0.157 4.315 4.470 0.002 0.000 0.239 242 S C 0.550 175.178 174.600 0.047 0.000 0.989 242 S CA 0.801 59.022 58.200 0.035 0.000 0.951 242 S CB -0.384 62.821 63.200 0.008 0.000 0.759 242 S HN 0.447 nan 8.310 nan 0.000 0.523 243 D N 1.244 121.686 120.400 0.069 0.000 2.328 243 D HA 0.172 4.813 4.640 0.002 0.000 0.221 243 D C -0.069 176.269 176.300 0.065 0.000 1.072 243 D CA 0.102 54.152 54.000 0.082 0.000 0.850 243 D CB -0.168 40.730 40.800 0.163 0.000 0.922 243 D HN 0.232 nan 8.370 nan 0.000 0.516 244 D N 0.443 120.879 120.400 0.060 0.000 2.981 244 D HA -0.153 4.488 4.640 0.002 0.000 0.223 244 D C -0.367 175.960 176.300 0.046 0.000 1.151 244 D CA 0.488 54.527 54.000 0.064 0.000 0.827 244 D CB -0.988 39.861 40.800 0.082 0.000 1.101 244 D HN 0.294 nan 8.370 nan 0.000 0.426 245 N N 0.598 119.329 118.700 0.052 0.000 2.530 245 N HA 0.348 5.089 4.740 0.002 0.000 0.277 245 N C 0.220 175.681 175.510 -0.083 0.000 1.168 245 N CA -0.151 52.857 53.050 -0.071 0.000 0.979 245 N CB 1.338 39.763 38.487 -0.103 0.000 1.141 245 N HN 0.244 nan 8.380 nan 0.000 0.459 246 L N 2.486 123.537 121.223 -0.287 0.000 2.307 246 L HA 0.378 4.719 4.340 0.002 0.000 0.284 246 L C -1.160 175.606 176.870 -0.173 0.000 1.023 246 L CA -0.741 53.945 54.840 -0.256 0.000 0.810 246 L CB 0.567 42.224 42.059 -0.669 0.000 1.231 246 L HN 0.500 nan 8.230 nan 0.000 0.423 247 Y N 3.710 124.039 120.300 0.049 0.000 2.334 247 Y HA 0.417 4.968 4.550 0.002 0.000 0.336 247 Y C -0.051 175.882 175.900 0.055 0.000 0.960 247 Y CA -0.764 57.378 58.100 0.070 0.000 1.164 247 Y CB 1.902 40.392 38.460 0.050 0.000 1.155 247 Y HN 0.161 nan 8.280 nan 0.000 0.478 248 V N 4.024 124.056 119.914 0.197 0.000 2.378 248 V HA 0.656 4.777 4.120 0.002 0.000 0.288 248 V C 0.314 176.457 176.094 0.082 0.000 1.016 248 V CA -0.968 61.417 62.300 0.142 0.000 0.840 248 V CB 0.963 32.933 31.823 0.244 0.000 0.994 248 V HN 0.936 nan 8.190 nan 0.000 0.431 252 G N 3.682 112.077 108.800 -0.675 0.000 2.179 252 G HA2 -0.276 3.685 3.960 0.002 0.000 0.260 252 G HA3 -0.276 3.685 3.960 0.002 0.000 0.260 252 G C 0.417 175.200 174.900 -0.195 0.000 0.977 252 G CA 0.697 45.515 45.100 -0.471 0.000 0.641 252 G HN 0.627 nan 8.290 nan 0.000 0.533 253 Q N -0.607 119.110 119.800 -0.139 0.000 2.189 253 Q HA 0.418 4.759 4.340 0.002 0.000 0.223 253 Q C 1.547 177.511 176.000 -0.059 0.000 0.828 253 Q CA 0.169 55.936 55.803 -0.060 0.000 0.967 253 Q CB 1.136 29.864 28.738 -0.015 0.000 1.139 253 Q HN 1.456 nan 8.270 nan 0.000 0.497 254 G N 3.072 111.819 108.800 -0.088 0.000 2.366 254 G HA2 -0.320 3.641 3.960 0.002 0.000 0.299 254 G HA3 -0.320 3.641 3.960 0.002 0.000 0.299 254 G C -0.086 174.763 174.900 -0.085 0.000 1.020 254 G CA 1.077 46.121 45.100 -0.093 0.000 1.026 254 G HN 0.434 nan 8.290 nan 0.000 0.512 255 R N -3.005 117.459 120.500 -0.061 0.000 2.752 255 R HA 0.765 5.106 4.340 0.002 0.000 0.277 255 R C -1.552 174.739 176.300 -0.014 0.000 1.024 255 R CA -1.141 54.933 56.100 -0.043 0.000 0.866 255 R CB 1.193 31.481 30.300 -0.019 0.000 1.278 255 R HN 0.449 nan 8.270 nan 0.000 0.473 256 V N 1.555 121.467 119.914 -0.004 0.000 2.686 256 V HA 0.484 4.605 4.120 0.002 0.000 0.306 256 V C -0.689 175.414 176.094 0.016 0.000 1.065 256 V CA -0.770 61.546 62.300 0.027 0.000 0.894 256 V CB 1.906 33.753 31.823 0.039 0.000 1.004 256 V HN 0.533 nan 8.190 nan 0.000 0.424 257 L N 4.376 125.621 121.223 0.037 0.000 2.325 257 L HA 0.751 5.092 4.340 0.002 0.000 0.278 257 L C -0.852 175.880 176.870 -0.230 0.000 1.023 257 L CA -0.832 53.944 54.840 -0.106 0.000 0.811 257 L CB 2.177 44.221 42.059 -0.026 0.000 1.249 257 L HN 0.386 nan 8.230 nan 0.000 0.431 258 V N 2.302 121.925 119.914 -0.485 0.000 2.540 258 V HA 0.502 4.623 4.120 0.002 0.000 0.302 258 V C -0.663 174.965 176.094 -0.777 0.000 1.035 258 V CA -0.598 61.384 62.300 -0.530 0.000 0.873 258 V CB 1.680 33.266 31.823 -0.394 0.000 0.992 258 V HN 0.398 nan 8.190 nan 0.000 0.428 259 F N 2.431 122.131 119.950 -0.417 0.000 2.538 259 F HA 0.586 5.114 4.527 0.002 0.000 0.325 259 F C 0.538 176.116 175.800 -0.371 0.000 1.066 259 F CA -0.871 56.895 58.000 -0.390 0.000 0.946 259 F CB 1.609 40.325 39.000 -0.472 0.000 1.199 259 F HN 0.649 nan 8.300 nan 0.000 0.473 260 N N 0.726 119.383 118.700 -0.071 0.000 2.366 260 N HA 0.150 4.891 4.740 0.002 0.000 0.277 260 N C 0.541 176.063 175.510 0.019 0.000 1.275 260 N CA -0.682 52.323 53.050 -0.074 0.000 0.964 260 N CB 0.232 38.690 38.487 -0.047 0.000 1.167 260 N HN 0.692 nan 8.380 nan 0.000 0.568 261 K N -0.739 119.706 120.400 0.074 0.000 2.280 261 K HA -0.072 4.249 4.320 0.002 0.000 0.202 261 K C 0.964 177.775 176.600 0.353 0.000 1.047 261 K CA 1.064 57.478 56.287 0.212 0.000 0.942 261 K CB -0.110 32.479 32.500 0.148 0.000 0.739 261 K HN 0.402 nan 8.250 nan 0.000 0.457 262 R N 0.137 120.812 120.500 0.291 0.000 2.317 262 R HA 0.073 4.414 4.340 0.002 0.000 0.208 262 R C 0.517 177.059 176.300 0.404 0.000 0.914 262 R CA 0.453 56.764 56.100 0.353 0.000 1.060 262 R CB 0.459 30.971 30.300 0.354 0.000 1.015 262 R HN 0.570 nan 8.270 nan 0.000 0.498 263 G N 0.371 109.394 108.800 0.371 0.000 2.132 263 G HA2 -0.296 3.665 3.960 0.002 0.000 0.234 263 G HA3 -0.296 3.665 3.960 0.002 0.000 0.234 263 G C -0.348 174.580 174.900 0.047 0.000 0.989 263 G CA -0.291 44.911 45.100 0.170 0.000 0.676 263 G HN 0.300 nan 8.290 nan 0.000 0.522 264 Y N 1.275 121.648 120.300 0.122 0.000 2.323 264 Y HA 0.498 5.049 4.550 0.002 0.000 0.331 264 Y C -1.586 174.298 175.900 -0.027 0.000 1.092 264 Y CA -2.182 55.967 58.100 0.083 0.000 1.150 264 Y CB 1.693 40.172 38.460 0.031 0.000 1.200 264 Y HN -0.008 nan 8.280 nan 0.000 0.472 265 P HA 0.076 nan 4.420 nan 0.000 0.271 265 P C 0.134 177.279 177.300 -0.259 0.000 1.220 265 P CA 0.443 63.222 63.100 -0.534 0.000 0.768 265 P CB 0.969 32.338 31.700 -0.550 0.000 0.848 266 I N -0.138 120.245 120.570 -0.311 0.000 4.557 266 I HA 0.526 4.697 4.170 0.002 0.000 0.333 266 I C 0.332 176.461 176.117 0.021 0.000 1.332 266 I CA -0.333 60.879 61.300 -0.147 0.000 1.240 266 I CB 0.948 38.791 38.000 -0.261 0.000 1.312 266 I HN 0.328 nan 8.210 nan 0.000 0.457 267 G N 1.120 109.887 108.800 -0.056 0.000 2.646 267 G HA2 0.572 4.533 3.960 0.002 0.000 0.291 267 G HA3 0.572 4.533 3.960 0.002 0.000 0.291 267 G C -2.224 172.622 174.900 -0.090 0.000 1.445 267 G CA -0.424 44.705 45.100 0.048 0.000 0.814 267 G HN 0.181 nan 8.290 nan 0.000 0.495 268 Q N -0.057 119.706 119.800 -0.062 0.000 2.284 268 Q HA 0.616 4.957 4.340 0.002 0.000 0.269 268 Q C -1.634 174.333 176.000 -0.054 0.000 1.026 268 Q CA -0.694 55.071 55.803 -0.064 0.000 0.831 268 Q CB 2.270 30.980 28.738 -0.047 0.000 1.322 268 Q HN 0.517 nan 8.270 nan 0.000 0.419 269 I N 4.789 125.332 120.570 -0.046 0.000 2.410 269 I HA 0.355 4.526 4.170 0.002 0.000 0.286 269 I C -0.684 175.397 176.117 -0.060 0.000 1.009 269 I CA -0.583 60.685 61.300 -0.054 0.000 1.111 269 I CB 1.351 39.323 38.000 -0.046 0.000 1.262 269 I HN 0.450 nan 8.210 nan 0.000 0.443 270 L N 6.037 127.219 121.223 -0.068 0.000 2.343 270 L HA 0.528 4.869 4.340 0.002 0.000 0.275 270 L C -0.308 176.476 176.870 -0.144 0.000 1.056 270 L CA -0.933 53.857 54.840 -0.083 0.000 0.804 270 L CB 1.399 43.424 42.059 -0.057 0.000 1.203 270 L HN 0.369 nan 8.230 nan 0.000 0.440 271 I N 2.755 123.207 120.570 -0.197 0.000 2.353 271 I HA 0.322 4.493 4.170 0.002 0.000 0.293 271 I C -2.078 173.884 176.117 -0.258 0.000 0.992 271 I CA -2.572 58.501 61.300 -0.378 0.000 1.268 271 I CB 1.061 38.793 38.000 -0.447 0.000 1.387 271 I HN 0.215 nan 8.210 nan 0.000 0.478 272 P HA 0.143 nan 4.420 nan 0.000 0.264 272 P C 0.839 178.123 177.300 -0.026 0.000 1.183 272 P CA 0.717 63.775 63.100 -0.070 0.000 0.763 272 P CB 0.544 32.263 31.700 0.031 0.000 0.807 273 G N 3.258 112.069 108.800 0.018 0.000 2.176 273 G HA2 -0.336 3.625 3.960 0.002 0.000 0.253 273 G HA3 -0.336 3.625 3.960 0.002 0.000 0.253 273 G C 1.259 176.213 174.900 0.090 0.000 0.979 273 G CA 0.454 45.606 45.100 0.086 0.000 0.641 273 G HN 0.661 nan 8.290 nan 0.000 0.530 274 R N 0.306 120.817 120.500 0.017 0.000 2.105 274 R HA -0.076 4.265 4.340 0.002 0.000 0.239 274 R C 1.572 177.873 176.300 0.001 0.000 1.135 274 R CA 1.845 57.943 56.100 -0.004 0.000 0.967 274 R CB -0.636 29.643 30.300 -0.034 0.000 0.861 274 R HN 0.296 nan 8.270 nan 0.000 0.442 275 D N 1.115 121.522 120.400 0.011 0.000 2.182 275 D HA -0.133 4.508 4.640 0.002 0.000 0.201 275 D C 1.019 177.323 176.300 0.007 0.000 0.986 275 D CA 1.299 55.304 54.000 0.009 0.000 0.847 275 D CB -0.045 40.764 40.800 0.014 0.000 0.942 275 D HN 0.439 nan 8.370 nan 0.000 0.467 276 E N -0.861 119.355 120.200 0.027 0.000 2.479 276 E HA 0.275 4.626 4.350 0.002 0.000 0.193 276 E C 1.257 177.780 176.600 -0.129 0.000 1.049 276 E CA 0.359 56.762 56.400 0.005 0.000 0.870 276 E CB 0.455 30.230 29.700 0.125 0.000 0.944 276 E HN 0.242 nan 8.360 nan 0.000 0.492 277 G N 0.516 109.251 108.800 -0.109 0.000 2.157 277 G HA2 -0.248 3.713 3.960 0.002 0.000 0.239 277 G HA3 -0.248 3.713 3.960 0.002 0.000 0.239 277 G C 0.125 174.890 174.900 -0.227 0.000 0.982 277 G CA -0.083 44.917 45.100 -0.167 0.000 0.650 277 G HN 0.328 nan 8.290 nan 0.000 0.527 281 R N 2.288 122.685 120.500 -0.171 0.000 4.792 281 R HA 0.171 4.512 4.340 0.002 0.000 0.205 281 R C 0.226 176.520 176.300 -0.011 0.000 1.875 281 R CA -0.095 55.876 56.100 -0.214 0.000 1.588 281 R CB -0.059 30.197 30.300 -0.073 0.000 1.401 281 R HN 0.174 nan 8.270 nan 0.000 0.834 282 S N -0.124 115.559 115.700 -0.027 0.000 2.430 282 S HA 0.045 4.516 4.470 0.002 0.000 0.282 282 S C 1.286 175.959 174.600 0.121 0.000 1.186 282 S CA -0.607 57.614 58.200 0.036 0.000 1.060 282 S CB 1.279 64.469 63.200 -0.016 0.000 0.966 282 S HN 0.474 nan 8.310 nan 0.000 0.501 283 T N -1.107 113.540 114.554 0.153 0.000 2.971 283 T HA 0.274 4.625 4.350 0.002 0.000 0.252 283 T C 0.085 174.867 174.700 0.136 0.000 1.022 283 T CA 0.043 62.247 62.100 0.173 0.000 0.980 283 T CB -0.299 68.674 68.868 0.176 0.000 1.044 283 T HN 0.773 nan 8.240 nan 0.000 0.501 284 H N 1.421 120.518 119.070 0.045 0.000 3.086 284 H HA 0.507 5.064 4.556 0.002 0.000 0.353 284 H C -3.205 172.131 175.328 0.013 0.000 1.134 284 H CA -1.257 54.810 56.048 0.032 0.000 1.248 284 H CB 2.934 32.709 29.762 0.022 0.000 1.878 284 H HN 0.013 nan 8.280 nan 0.000 0.527 285 P HA 0.336 nan 4.420 nan 0.000 0.304 285 P C -1.553 175.807 177.300 0.101 0.000 1.381 285 P CA -0.888 62.233 63.100 0.035 0.000 0.995 285 P CB 2.912 34.601 31.700 -0.019 0.000 1.194 286 Q N 1.361 121.129 119.800 -0.053 0.000 2.403 286 Q HA 0.490 4.831 4.340 0.002 0.000 0.267 286 Q C -1.961 173.998 176.000 -0.068 0.000 0.991 286 Q CA -0.329 55.522 55.803 0.079 0.000 0.906 286 Q CB 1.103 30.006 28.738 0.276 0.000 1.422 286 Q HN 0.252 nan 8.270 nan 0.000 0.400 287 F N 2.648 122.607 119.950 0.015 0.000 2.384 287 F HA 0.489 5.017 4.527 0.002 0.000 0.338 287 F C 0.612 176.109 175.800 -0.506 0.000 1.103 287 F CA -0.544 57.338 58.000 -0.198 0.000 1.157 287 F CB 0.841 39.706 39.000 -0.224 0.000 1.167 287 F HN 0.427 nan 8.300 nan 0.000 0.529 288 I N 5.286 125.583 120.570 -0.456 0.000 2.517 288 I HA 0.101 4.272 4.170 0.002 0.000 0.285 288 I C -2.048 173.697 176.117 -0.620 0.000 1.106 288 I CA -1.715 59.014 61.300 -0.951 0.000 1.402 288 I CB 0.418 38.134 38.000 -0.475 0.000 1.399 288 I HN 0.267 nan 8.210 nan 0.000 0.535 289 P HA -0.090 nan 4.420 nan 0.000 0.263 289 P C 0.823 177.895 177.300 -0.379 0.000 1.168 289 P CA 0.874 63.632 63.100 -0.570 0.000 0.759 289 P CB 0.414 31.772 31.700 -0.571 0.000 0.782 290 G N 0.972 109.559 108.800 -0.356 0.000 2.189 290 G HA2 -0.241 3.720 3.960 0.002 0.000 0.267 290 G HA3 -0.241 3.720 3.960 0.002 0.000 0.267 290 G C 0.398 175.190 174.900 -0.180 0.000 0.975 290 G CA 0.600 45.560 45.100 -0.233 0.000 0.644 290 G HN 0.836 nan 8.290 nan 0.000 0.537 291 T N -1.118 113.319 114.554 -0.194 0.000 2.864 291 T HA 0.565 4.916 4.350 0.002 0.000 0.289 291 T C 1.024 175.657 174.700 -0.111 0.000 1.082 291 T CA 0.229 62.249 62.100 -0.132 0.000 1.009 291 T CB 0.892 69.695 68.868 -0.108 0.000 1.234 291 T HN 0.513 nan 8.240 nan 0.000 0.526 292 N N 0.795 119.464 118.700 -0.052 0.000 2.235 292 N HA 0.123 4.864 4.740 0.002 0.000 0.209 292 N C 0.248 175.865 175.510 0.179 0.000 1.122 292 N CA -0.471 52.599 53.050 0.033 0.000 0.845 292 N CB 0.405 38.875 38.487 -0.028 0.000 1.004 292 N HN 0.430 nan 8.380 nan 0.000 0.499 293 Q N 1.540 121.376 119.800 0.061 0.000 2.295 293 Q HA 0.200 4.541 4.340 0.002 0.000 0.259 293 Q C -1.180 174.696 176.000 -0.207 0.000 0.976 293 Q CA -0.685 55.065 55.803 -0.089 0.000 0.923 293 Q CB 0.797 29.444 28.738 -0.153 0.000 1.185 293 Q HN 0.344 nan 8.270 nan 0.000 0.410 294 L N 5.311 126.290 121.223 -0.406 0.000 2.307 294 L HA 0.464 4.805 4.340 0.002 0.000 0.282 294 L C -1.131 175.459 176.870 -0.466 0.000 1.051 294 L CA -0.405 54.018 54.840 -0.696 0.000 0.804 294 L CB 1.192 42.715 42.059 -0.893 0.000 1.197 294 L HN 0.610 nan 8.230 nan 0.000 0.431 295 I N 6.124 126.459 120.570 -0.393 0.000 2.441 295 I HA 0.430 4.601 4.170 0.002 0.000 0.295 295 I C -0.281 175.750 176.117 -0.143 0.000 0.994 295 I CA -0.389 60.733 61.300 -0.296 0.000 1.144 295 I CB 1.505 39.347 38.000 -0.262 0.000 1.314 295 I HN 0.529 nan 8.210 nan 0.000 0.445 296 I N 5.422 125.965 120.570 -0.044 0.000 2.533 296 I HA 0.354 4.525 4.170 0.002 0.000 0.290 296 I C -0.217 175.978 176.117 0.131 0.000 1.056 296 I CA -0.640 60.685 61.300 0.041 0.000 1.057 296 I CB 2.184 40.205 38.000 0.035 0.000 1.240 296 I HN 0.620 nan 8.210 nan 0.000 0.423 297 C N 2.834 122.206 119.300 0.119 0.000 2.358 297 C HA 0.920 5.381 4.460 0.002 0.000 0.342 297 C C 0.163 175.239 174.990 0.143 0.000 1.234 297 C CA -0.470 58.624 59.018 0.125 0.000 1.969 297 C CB 0.931 28.705 27.740 0.057 0.000 2.346 297 C HN 0.841 nan 8.230 nan 0.000 0.525 298 S N 1.347 117.150 115.700 0.172 0.000 2.625 298 S HA 0.828 5.299 4.470 0.002 0.000 0.271 298 S C -1.351 173.327 174.600 0.130 0.000 1.161 298 S CA -0.530 57.757 58.200 0.144 0.000 0.820 298 S CB 1.652 64.933 63.200 0.135 0.000 1.137 298 S HN 1.241 nan 8.310 nan 0.000 0.470 299 N N 0.120 118.877 118.700 0.096 0.000 2.416 299 N HA 0.496 5.237 4.740 0.002 0.000 0.276 299 N C -1.592 173.971 175.510 0.088 0.000 1.261 299 N CA -0.651 52.449 53.050 0.084 0.000 0.790 299 N CB 1.522 40.042 38.487 0.056 0.000 1.554 299 N HN 0.360 nan 8.380 nan 0.000 0.481 300 D N 0.255 120.713 120.400 0.097 0.000 2.643 300 D HA 0.366 5.007 4.640 0.002 0.000 0.244 300 D C 0.775 177.139 176.300 0.107 0.000 1.257 300 D CA -0.368 53.701 54.000 0.116 0.000 0.831 300 D CB -0.220 40.673 40.800 0.155 0.000 1.043 300 D HN 0.629 nan 8.370 nan 0.000 0.488 301 I N 0.292 120.924 120.570 0.102 0.000 2.145 301 I HA -0.257 3.914 4.170 0.002 0.000 0.244 301 I C 1.237 177.415 176.117 0.102 0.000 1.075 301 I CA 1.131 62.501 61.300 0.117 0.000 1.332 301 I CB -0.131 37.967 38.000 0.164 0.000 1.033 301 I HN 0.209 nan 8.210 nan 0.000 0.410 305 G N -0.599 108.251 108.800 0.083 0.000 2.894 305 G HA2 0.494 4.455 3.960 0.002 0.000 0.247 305 G HA3 0.494 4.455 3.960 0.002 0.000 0.247 305 G C 0.731 175.670 174.900 0.065 0.000 1.442 305 G CA 0.998 46.142 45.100 0.074 0.000 0.897 305 G HN 2.495 nan 8.290 nan 0.000 0.550 306 G N -1.535 107.294 108.800 0.048 0.000 3.306 306 G HA2 0.523 4.484 3.960 0.002 0.000 0.672 306 G HA3 0.523 4.484 3.960 0.002 0.000 0.672 306 G C -0.302 174.616 174.900 0.030 0.000 1.212 306 G CA 0.623 45.741 45.100 0.030 0.000 1.150 306 G HN 1.840 nan 8.290 nan 0.000 0.509 310 Y N 0.640 120.989 120.300 0.081 0.000 2.596 310 Y HA 0.812 5.363 4.550 0.002 0.000 0.326 310 Y C 0.566 176.442 175.900 -0.040 0.000 1.167 310 Y CA -0.573 57.561 58.100 0.058 0.000 1.246 310 Y CB 2.197 40.665 38.460 0.014 0.000 1.347 310 Y HN 0.468 nan 8.280 nan 0.000 0.515 311 T N 0.697 115.313 114.554 0.103 0.000 2.853 311 T HA 0.736 5.087 4.350 0.002 0.000 0.311 311 T C -1.740 172.913 174.700 -0.078 0.000 1.307 311 T CA -0.449 61.584 62.100 -0.111 0.000 1.019 311 T CB 0.867 69.548 68.868 -0.312 0.000 1.264 311 T HN 0.907 nan 8.240 nan 0.000 0.497 312 V N 0.777 120.598 119.914 -0.154 0.000 3.279 312 V HA 0.712 4.833 4.120 0.002 0.000 0.296 312 V C -1.627 174.357 176.094 -0.182 0.000 1.470 312 V CA -1.300 60.916 62.300 -0.140 0.000 1.065 312 V CB 1.995 33.737 31.823 -0.134 0.000 1.124 312 V HN 0.822 nan 8.190 nan 0.000 0.461 313 N N 1.236 119.826 118.700 -0.183 0.000 2.419 313 N HA 0.662 5.403 4.740 0.002 0.000 0.277 313 N C 0.243 175.627 175.510 -0.211 0.000 1.006 313 N CA 0.494 53.438 53.050 -0.177 0.000 0.923 313 N CB 1.998 40.368 38.487 -0.196 0.000 1.140 313 N HN 1.218 nan 8.380 nan 0.000 0.488 314 G N 0.380 109.149 108.800 -0.052 0.000 2.535 314 G HA2 0.259 4.220 3.960 0.002 0.000 0.282 314 G HA3 0.259 4.220 3.960 0.002 0.000 0.282 314 G C 0.577 175.417 174.900 -0.101 0.000 1.350 314 G CA -0.351 44.781 45.100 0.053 0.000 1.039 314 G HN 0.457 nan 8.290 nan 0.000 0.509 315 F N 0.570 120.562 119.950 0.070 0.000 2.234 315 F HA 0.312 4.840 4.527 0.002 0.000 0.299 315 F C 1.659 177.388 175.800 -0.118 0.000 1.087 315 F CA 1.538 59.402 58.000 -0.226 0.000 1.340 315 F CB 0.056 38.830 39.000 -0.377 0.000 1.031 315 F HN 0.511 nan 8.300 nan 0.000 0.500 316 A N -0.936 121.981 122.820 0.161 0.000 2.568 316 A HA 0.510 4.831 4.320 0.002 0.000 0.291 316 A C -0.676 176.781 177.584 -0.212 0.000 1.159 316 A CA -1.012 51.044 52.037 0.031 0.000 0.679 316 A CB 0.788 19.852 19.000 0.106 0.000 1.285 316 A HN -0.058 nan 8.150 nan 0.000 0.428 317 K N 0.399 120.663 120.400 -0.225 0.000 2.319 317 K HA 0.372 4.693 4.320 0.002 0.000 0.265 317 K C 0.847 177.060 176.600 -0.644 0.000 1.000 317 K CA 0.515 56.582 56.287 -0.367 0.000 0.943 317 K CB 0.476 32.851 32.500 -0.208 0.000 0.950 317 K HN 0.878 nan 8.250 nan 0.000 0.485 318 G N 0.889 109.197 108.800 -0.820 0.000 2.690 318 G HA2 -0.098 3.863 3.960 0.002 0.000 0.239 318 G HA3 -0.098 3.863 3.960 0.002 0.000 0.239 318 G C -0.547 174.174 174.900 -0.298 0.000 1.233 318 G CA -0.076 44.566 45.100 -0.763 0.000 0.847 318 G HN 0.695 nan 8.290 nan 0.000 0.588 319 H N 0.021 118.975 119.070 -0.194 0.000 2.525 319 H HA 0.270 4.827 4.556 0.002 0.000 0.339 319 H C 0.310 175.634 175.328 -0.006 0.000 1.109 319 H CA -0.388 55.627 56.048 -0.054 0.000 1.352 319 H CB 0.964 30.757 29.762 0.052 0.000 1.461 319 H HN 0.220 nan 8.280 nan 0.000 0.533 320 Q N 3.814 123.233 119.800 -0.635 0.000 2.641 320 Q HA 0.123 4.464 4.340 0.002 0.000 0.225 320 Q C -0.070 175.675 176.000 -0.425 0.000 1.309 320 Q CA -0.170 55.386 55.803 -0.413 0.000 0.935 320 Q CB -0.221 28.383 28.738 -0.224 0.000 1.557 320 Q HN 0.730 nan 8.270 nan 0.000 0.563 321 S N 0.060 115.769 115.700 0.014 0.000 2.624 321 S HA 0.205 4.676 4.470 0.002 0.000 0.263 321 S C 1.050 175.833 174.600 0.305 0.000 1.287 321 S CA -0.751 57.585 58.200 0.225 0.000 0.990 321 S CB 0.528 63.968 63.200 0.399 0.000 0.950 321 S HN 0.484 nan 8.310 nan 0.000 0.561 322 F N 2.650 122.658 119.950 0.097 0.000 2.063 322 F HA -0.294 4.234 4.527 0.001 0.000 0.296 322 F C 2.858 178.559 175.800 -0.166 0.000 1.093 322 F CA 2.637 60.608 58.000 -0.048 0.000 1.229 322 F CB -0.902 38.022 39.000 -0.128 0.000 0.971 322 F HN 0.822 nan 8.300 nan 0.000 0.491 323 Q N -0.673 118.947 119.800 -0.299 0.000 2.308 323 Q HA -0.248 4.093 4.340 0.002 0.000 0.209 323 Q C 1.766 177.399 176.000 -0.611 0.000 0.985 323 Q CA 2.030 57.476 55.803 -0.595 0.000 0.881 323 Q CB -1.414 26.938 28.738 -0.643 0.000 0.917 323 Q HN 0.541 nan 8.270 nan 0.000 0.443 324 F N 1.133 121.040 119.950 -0.072 0.000 2.695 324 F HA 0.291 4.819 4.527 0.001 0.000 0.303 324 F C 1.123 176.881 175.800 -0.070 0.000 1.091 324 F CA -0.514 57.453 58.000 -0.056 0.000 1.300 324 F CB 0.344 39.324 39.000 -0.034 0.000 1.071 324 F HN -0.031 nan 8.300 nan 0.000 0.578 325 Q N 0.000 119.810 119.800 0.017 0.000 2.315 325 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 325 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 325 Q CB 0.000 28.790 28.738 0.086 0.000 1.108 325 Q HN 0.000 nan 8.270 nan 0.000 0.481