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 1e7w_1_A DATA FIRST_RESID 5 DATA SEQUENCE TVPVALVTGA AKRLGRSIAE GLHAEGYAVC LHYHRSAAEA NALSATLNAR DATA SEQUENCE RPNSAITVQA DLSNVATAPV SXXXXSAPVT LFTRCAELVA ACYTHWGRCD DATA SEQUENCE VLVNNASSFY PTPLLXXXXX XXXXXXXXRE AMETATADLF GSNAIAPYFL DATA SEQUENCE IKAFAHRVAG TPAKHRGTNY SIINMVDAMT NQPLLGYTIY TMAKGALEGL DATA SEQUENCE TRSAALELAP LQIRVNGVGP GLSVLVDDMP PAVWEGHRSK VPLYQRDSSA DATA SEQUENCE AEVSDVVIFL CSSKAKYITG TCVKVDGGYS LTRA 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 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.599 174.700 -0.169 0.000 1.109 5 T CA 0.000 62.031 62.100 -0.115 0.000 1.349 5 T CB 0.000 68.804 68.868 -0.107 0.000 0.612 6 V N 6.300 126.107 119.914 -0.178 0.000 2.311 6 V HA 0.505 3.664 4.120 -1.602 0.000 0.275 6 V C -1.815 174.101 176.094 -0.295 0.000 1.022 6 V CA -1.341 60.807 62.300 -0.254 0.000 0.830 6 V CB 0.856 32.535 31.823 -0.240 0.000 1.012 6 V HN 0.749 nan 8.190 nan 0.000 0.452 7 P HA 0.362 nan 4.420 nan 0.000 0.274 7 P C -0.794 176.381 177.300 -0.208 0.000 1.246 7 P CA -0.199 62.711 63.100 -0.318 0.000 0.795 7 P CB 1.749 33.136 31.700 -0.521 0.000 1.006 8 V N 0.556 120.450 119.914 -0.033 0.000 2.680 8 V HA 0.663 3.822 4.120 -1.602 0.000 0.309 8 V C 0.093 176.286 176.094 0.165 0.000 1.052 8 V CA -0.761 61.523 62.300 -0.027 0.000 0.908 8 V CB 1.622 33.404 31.823 -0.069 0.000 1.001 8 V HN 0.820 nan 8.190 nan 0.000 0.431 9 A N 4.071 126.951 122.820 0.101 0.000 2.342 9 A HA 0.879 4.238 4.320 -1.602 0.000 0.323 9 A C -1.225 176.412 177.584 0.088 0.000 1.125 9 A CA -0.556 51.502 52.037 0.035 0.000 0.785 9 A CB 1.438 20.322 19.000 -0.193 0.000 1.221 9 A HN 0.873 nan 8.150 nan 0.000 0.463 10 L N 3.303 124.598 121.223 0.121 0.000 2.287 10 L HA 0.694 4.073 4.340 -1.602 0.000 0.287 10 L C -1.107 175.813 176.870 0.083 0.000 1.022 10 L CA -0.181 54.741 54.840 0.136 0.000 0.814 10 L CB 1.395 43.559 42.059 0.175 0.000 1.217 10 L HN 0.367 nan 8.230 nan 0.000 0.420 11 V N 4.008 123.978 119.914 0.092 0.000 2.409 11 V HA 0.506 3.665 4.120 -1.602 0.000 0.291 11 V C 0.352 176.522 176.094 0.128 0.000 1.020 11 V CA -0.345 61.999 62.300 0.073 0.000 0.848 11 V CB 1.645 33.503 31.823 0.057 0.000 0.990 11 V HN 0.894 nan 8.190 nan 0.000 0.430 12 T N 0.768 115.382 114.554 0.101 0.000 2.913 12 T HA 0.553 3.942 4.350 -1.602 0.000 0.287 12 T C 1.005 175.863 174.700 0.263 0.000 1.008 12 T CA 0.310 62.517 62.100 0.179 0.000 1.067 12 T CB 1.390 70.228 68.868 -0.049 0.000 0.996 12 T HN 1.930 nan 8.240 nan 0.000 0.513 13 G N 0.955 110.049 108.800 0.489 0.000 2.323 13 G HA2 -0.039 2.960 3.960 -1.602 0.000 0.292 13 G HA3 -0.039 2.960 3.960 -1.602 0.000 0.292 13 G C 0.686 175.678 174.900 0.154 0.000 1.040 13 G CA 0.029 45.279 45.100 0.250 0.000 0.942 13 G HN 1.536 nan 8.290 nan 0.000 0.506 14 A N -0.925 121.984 122.820 0.149 0.000 2.275 14 A HA 0.692 4.051 4.320 -1.602 0.000 0.212 14 A C 2.389 180.013 177.584 0.066 0.000 1.201 14 A CA 1.306 53.403 52.037 0.100 0.000 0.843 14 A CB -0.129 18.937 19.000 0.110 0.000 0.873 14 A HN 1.732 nan 8.150 nan 0.000 0.492 15 A N -0.269 122.590 122.820 0.065 0.000 2.015 15 A HA 0.144 3.503 4.320 -1.602 0.000 0.219 15 A C 1.142 178.727 177.584 0.001 0.000 1.163 15 A CA 1.189 53.238 52.037 0.019 0.000 0.646 15 A CB 0.056 19.055 19.000 -0.003 0.000 0.806 15 A HN 0.458 nan 8.150 nan 0.000 0.448 16 K N -3.489 116.918 120.400 0.012 0.000 2.428 16 K HA 0.543 3.902 4.320 -1.602 0.000 0.279 16 K C -0.031 176.570 176.600 0.002 0.000 1.041 16 K CA -1.011 55.275 56.287 -0.001 0.000 0.887 16 K CB 1.533 34.029 32.500 -0.006 0.000 1.535 16 K HN 0.198 nan 8.250 nan 0.000 0.417 17 R N -0.425 120.068 120.500 -0.011 0.000 3.750 17 R HA -0.313 3.066 4.340 -1.602 0.000 0.495 17 R C 1.567 177.864 176.300 -0.005 0.000 0.241 17 R CA 1.673 57.764 56.100 -0.015 0.000 1.551 17 R CB -1.704 28.586 30.300 -0.018 0.000 0.956 17 R HN 0.509 nan 8.270 nan 0.000 0.584 18 L N 0.038 121.259 121.223 -0.003 0.000 2.046 18 L HA -0.120 3.259 4.340 -1.602 0.000 0.208 18 L C 2.593 179.470 176.870 0.013 0.000 1.077 18 L CA 1.834 56.676 54.840 0.004 0.000 0.747 18 L CB -0.879 41.180 42.059 0.001 0.000 0.896 18 L HN 0.855 nan 8.230 nan 0.000 0.432 19 G N 0.058 108.872 108.800 0.023 0.000 2.440 19 G HA2 -0.309 2.690 3.960 -1.602 0.000 0.218 19 G HA3 -0.309 2.690 3.960 -1.602 0.000 0.218 19 G C 1.759 176.677 174.900 0.030 0.000 1.154 19 G CA 0.877 45.998 45.100 0.035 0.000 0.767 19 G HN 0.298 nan 8.290 nan 0.000 0.552 20 R N 0.119 120.632 120.500 0.022 0.000 2.092 20 R HA -0.018 3.361 4.340 -1.602 0.000 0.231 20 R C 2.622 178.927 176.300 0.010 0.000 1.119 20 R CA 1.686 57.794 56.100 0.013 0.000 0.970 20 R CB -0.451 29.850 30.300 0.002 0.000 0.864 20 R HN 0.327 nan 8.270 nan 0.000 0.440 21 S N 0.116 115.821 115.700 0.009 0.000 2.383 21 S HA -0.050 3.459 4.470 -1.602 0.000 0.227 21 S C 1.846 176.455 174.600 0.014 0.000 1.026 21 S CA 1.082 59.288 58.200 0.011 0.000 0.981 21 S CB -0.137 63.069 63.200 0.010 0.000 0.818 21 S HN 0.365 nan 8.310 nan 0.000 0.472 22 I N 1.515 122.092 120.570 0.011 0.000 2.179 22 I HA -0.158 3.051 4.170 -1.602 0.000 0.242 22 I C 2.749 178.864 176.117 -0.002 0.000 1.088 22 I CA 1.159 62.460 61.300 0.002 0.000 1.357 22 I CB -0.487 37.511 38.000 -0.004 0.000 1.051 22 I HN 0.339 nan 8.210 nan 0.000 0.409 23 A N 0.409 123.236 122.820 0.011 0.000 1.902 23 A HA -0.243 3.116 4.320 -1.602 0.000 0.217 23 A C 2.210 179.821 177.584 0.045 0.000 1.181 23 A CA 1.841 53.892 52.037 0.023 0.000 0.623 23 A CB -0.626 18.393 19.000 0.032 0.000 0.818 23 A HN 0.450 nan 8.150 nan 0.000 0.443 24 E N -0.772 119.448 120.200 0.033 0.000 2.077 24 E HA -0.104 3.285 4.350 -1.602 0.000 0.193 24 E C 2.131 178.781 176.600 0.084 0.000 0.989 24 E CA 0.810 57.238 56.400 0.047 0.000 0.800 24 E CB -0.358 29.355 29.700 0.021 0.000 0.746 24 E HN 0.616 nan 8.360 nan 0.000 0.452 25 G N 0.977 109.809 108.800 0.054 0.000 2.402 25 G HA2 -0.216 2.783 3.960 -1.602 0.000 0.216 25 G HA3 -0.216 2.783 3.960 -1.602 0.000 0.216 25 G C 1.557 176.496 174.900 0.065 0.000 1.162 25 G CA 0.384 45.518 45.100 0.056 0.000 0.777 25 G HN 0.076 nan 8.290 nan 0.000 0.539 26 L N -0.548 120.691 121.223 0.028 0.000 2.056 26 L HA -0.087 3.292 4.340 -1.602 0.000 0.207 26 L C 2.668 179.637 176.870 0.164 0.000 1.078 26 L CA 1.227 56.063 54.840 -0.006 0.000 0.749 26 L CB -0.580 41.331 42.059 -0.246 0.000 0.901 26 L HN 0.285 nan 8.230 nan 0.000 0.433 27 H N 0.505 119.608 119.070 0.055 0.000 2.387 27 H HA -0.159 3.435 4.556 -1.603 0.000 0.299 27 H C 2.064 177.428 175.328 0.061 0.000 1.099 27 H CA 1.546 57.633 56.048 0.064 0.000 1.315 27 H CB 0.371 30.154 29.762 0.035 0.000 1.380 27 H HN 0.337 nan 8.280 nan 0.000 0.513 28 A N 0.966 123.880 122.820 0.155 0.000 2.019 28 A HA -0.107 3.252 4.320 -1.602 0.000 0.219 28 A C 2.082 179.690 177.584 0.040 0.000 1.164 28 A CA 1.276 53.369 52.037 0.094 0.000 0.644 28 A CB -0.096 18.962 19.000 0.097 0.000 0.805 28 A HN 0.398 nan 8.150 nan 0.000 0.449 29 E N -1.374 118.871 120.200 0.074 0.000 2.489 29 E HA 0.180 3.569 4.350 -1.602 0.000 0.193 29 E C 1.227 177.810 176.600 -0.028 0.000 1.057 29 E CA 0.726 57.165 56.400 0.065 0.000 0.866 29 E CB 0.077 29.880 29.700 0.172 0.000 0.916 29 E HN 0.786 nan 8.360 nan 0.000 0.500 30 G N 0.549 109.294 108.800 -0.093 0.000 2.184 30 G HA2 -0.241 2.758 3.960 -1.602 0.000 0.206 30 G HA3 -0.241 2.758 3.960 -1.602 0.000 0.206 30 G C -0.110 174.622 174.900 -0.280 0.000 0.995 30 G CA -0.405 44.563 45.100 -0.219 0.000 0.651 30 G HN 0.187 nan 8.290 nan 0.000 0.511 31 Y N 1.460 121.625 120.300 -0.224 0.000 2.336 31 Y HA 0.559 4.145 4.550 -1.606 0.000 0.331 31 Y C 1.027 176.745 175.900 -0.303 0.000 1.211 31 Y CA 0.378 58.338 58.100 -0.233 0.000 1.346 31 Y CB 1.089 39.464 38.460 -0.143 0.000 1.271 31 Y HN 0.425 nan 8.280 nan 0.000 0.538 32 A N 2.466 125.118 122.820 -0.281 0.000 2.327 32 A HA 0.629 3.988 4.320 -1.602 0.000 0.283 32 A C -0.713 176.660 177.584 -0.352 0.000 1.127 32 A CA -0.515 51.193 52.037 -0.548 0.000 0.810 32 A CB 0.057 18.173 19.000 -1.475 0.000 1.066 32 A HN 0.715 nan 8.150 nan 0.000 0.492 33 V N -0.307 119.557 119.914 -0.084 0.000 2.656 33 V HA 0.648 3.807 4.120 -1.602 0.000 0.307 33 V C -0.251 176.003 176.094 0.267 0.000 1.051 33 V CA -0.965 61.386 62.300 0.086 0.000 0.893 33 V CB 0.730 32.625 31.823 0.120 0.000 0.999 33 V HN 1.163 nan 8.190 nan 0.000 0.426 34 C N 6.682 126.147 119.300 0.275 0.000 2.255 34 C HA 0.690 4.189 4.460 -1.602 0.000 0.326 34 C C 0.039 175.145 174.990 0.194 0.000 1.258 34 C CA -0.528 58.658 59.018 0.280 0.000 1.676 34 C CB -1.060 26.852 27.740 0.287 0.000 2.314 34 C HN 0.924 nan 8.230 nan 0.000 0.509 35 L N 7.995 129.324 121.223 0.177 0.000 2.270 35 L HA 0.360 3.739 4.340 -1.602 0.000 0.286 35 L C 0.773 177.764 176.870 0.202 0.000 1.059 35 L CA -0.067 54.875 54.840 0.170 0.000 0.839 35 L CB -0.088 42.054 42.059 0.137 0.000 1.221 35 L HN 0.730 nan 8.230 nan 0.000 0.431 36 H N 4.717 123.855 119.070 0.112 0.000 2.525 36 H HA 0.340 3.935 4.556 -1.603 0.000 0.339 36 H C -1.388 174.021 175.328 0.135 0.000 1.109 36 H CA -0.320 55.762 56.048 0.058 0.000 1.352 36 H CB 1.305 31.081 29.762 0.023 0.000 1.461 36 H HN 0.558 nan 8.280 nan 0.000 0.533 37 Y N 2.291 122.088 120.300 -0.838 0.000 2.615 37 Y HA 0.298 3.887 4.550 -1.603 0.000 0.341 37 Y C -0.385 175.206 175.900 -0.514 0.000 1.089 37 Y CA -1.003 56.739 58.100 -0.596 0.000 1.049 37 Y CB 0.958 39.294 38.460 -0.206 0.000 1.296 37 Y HN 0.648 nan 8.280 nan 0.000 0.470 38 H N 0.676 119.673 119.070 -0.122 0.000 2.302 38 H HA 0.448 4.043 4.556 -1.602 0.000 0.252 38 H C 1.186 176.618 175.328 0.173 0.000 1.017 38 H CA 1.151 57.197 56.048 -0.004 0.000 1.404 38 H CB 0.588 30.396 29.762 0.077 0.000 1.394 38 H HN 0.564 nan 8.280 nan 0.000 0.560 39 R N 0.139 120.628 120.500 -0.018 0.000 2.282 39 R HA 0.298 3.677 4.340 -1.602 0.000 0.195 39 R C 0.478 176.769 176.300 -0.015 0.000 0.909 39 R CA 0.323 56.356 56.100 -0.112 0.000 1.039 39 R CB 0.018 30.212 30.300 -0.175 0.000 1.015 39 R HN 0.124 nan 8.270 nan 0.000 0.513 40 S N 1.669 117.379 115.700 0.017 0.000 3.513 40 S HA 0.271 3.780 4.470 -1.602 0.000 0.209 40 S C 1.226 175.618 174.600 -0.347 0.000 1.446 40 S CA 0.121 58.260 58.200 -0.102 0.000 1.150 40 S CB 0.607 63.779 63.200 -0.046 0.000 1.266 40 S HN 0.284 nan 8.310 nan 0.000 0.502 41 A N 2.370 124.898 122.820 -0.485 0.000 1.865 41 A HA -0.063 3.296 4.320 -1.602 0.000 0.217 41 A C 2.372 179.639 177.584 -0.529 0.000 1.191 41 A CA 1.790 53.296 52.037 -0.885 0.000 0.623 41 A CB -1.127 17.622 19.000 -0.417 0.000 0.826 41 A HN 0.686 nan 8.150 nan 0.000 0.444 42 A N -0.383 122.269 122.820 -0.281 0.000 1.883 42 A HA -0.199 3.160 4.320 -1.602 0.000 0.217 42 A C 1.899 179.380 177.584 -0.171 0.000 1.186 42 A CA 2.111 54.037 52.037 -0.185 0.000 0.624 42 A CB -0.616 18.312 19.000 -0.119 0.000 0.822 42 A HN 0.570 nan 8.150 nan 0.000 0.444 43 E N -0.096 120.003 120.200 -0.168 0.000 2.077 43 E HA -0.025 3.364 4.350 -1.602 0.000 0.193 43 E C 2.275 178.794 176.600 -0.134 0.000 0.989 43 E CA 1.327 57.652 56.400 -0.124 0.000 0.800 43 E CB -0.417 29.223 29.700 -0.100 0.000 0.746 43 E HN 0.593 nan 8.360 nan 0.000 0.452 44 A N 1.296 123.989 122.820 -0.213 0.000 1.902 44 A HA -0.216 3.143 4.320 -1.602 0.000 0.217 44 A C 1.896 179.406 177.584 -0.124 0.000 1.181 44 A CA 1.595 53.535 52.037 -0.162 0.000 0.623 44 A CB -0.505 18.363 19.000 -0.220 0.000 0.818 44 A HN 0.158 nan 8.150 nan 0.000 0.443 45 N N 0.213 118.806 118.700 -0.179 0.000 2.244 45 N HA -0.079 3.700 4.740 -1.602 0.000 0.183 45 N C 1.917 177.385 175.510 -0.070 0.000 1.016 45 N CA 1.306 54.294 53.050 -0.104 0.000 0.866 45 N CB -0.373 38.046 38.487 -0.115 0.000 0.980 45 N HN 0.487 nan 8.380 nan 0.000 0.430 46 A N 1.368 124.140 122.820 -0.080 0.000 1.873 46 A HA -0.089 3.270 4.320 -1.602 0.000 0.215 46 A C 2.255 179.809 177.584 -0.050 0.000 1.186 46 A CA 0.851 52.853 52.037 -0.057 0.000 0.616 46 A CB -0.722 18.243 19.000 -0.059 0.000 0.823 46 A HN 0.226 nan 8.150 nan 0.000 0.442 47 L N -0.155 121.036 121.223 -0.053 0.000 2.042 47 L HA -0.127 3.252 4.340 -1.602 0.000 0.210 47 L C 2.545 179.384 176.870 -0.052 0.000 1.076 47 L CA 2.582 57.392 54.840 -0.050 0.000 0.749 47 L CB -0.730 41.305 42.059 -0.040 0.000 0.893 47 L HN 0.338 nan 8.230 nan 0.000 0.432 48 S N -0.841 114.840 115.700 -0.032 0.000 2.359 48 S HA -0.197 3.312 4.470 -1.602 0.000 0.224 48 S C 2.148 176.739 174.600 -0.015 0.000 1.035 48 S CA 1.309 59.502 58.200 -0.012 0.000 1.018 48 S CB -0.505 62.702 63.200 0.012 0.000 0.876 48 S HN 0.687 nan 8.310 nan 0.000 0.448 49 A N 0.336 123.145 122.820 -0.019 0.000 1.933 49 A HA -0.059 3.300 4.320 -1.602 0.000 0.218 49 A C 2.351 179.924 177.584 -0.019 0.000 1.175 49 A CA 2.220 54.251 52.037 -0.011 0.000 0.628 49 A CB -1.486 17.506 19.000 -0.014 0.000 0.814 49 A HN 0.585 nan 8.150 nan 0.000 0.444 50 T N 0.652 115.184 114.554 -0.037 0.000 2.746 50 T HA -0.100 3.289 4.350 -1.602 0.000 0.267 50 T C 1.788 176.444 174.700 -0.074 0.000 1.039 50 T CA 1.560 63.633 62.100 -0.046 0.000 1.142 50 T CB -0.399 68.438 68.868 -0.052 0.000 0.866 50 T HN 0.401 nan 8.240 nan 0.000 0.444 51 L N 1.037 122.179 121.223 -0.136 0.000 2.056 51 L HA -0.050 3.329 4.340 -1.602 0.000 0.207 51 L C 2.511 179.341 176.870 -0.066 0.000 1.078 51 L CA 0.933 55.602 54.840 -0.285 0.000 0.749 51 L CB -0.600 41.120 42.059 -0.565 0.000 0.901 51 L HN 0.211 nan 8.230 nan 0.000 0.433 52 N N 0.365 119.074 118.700 0.014 0.000 2.396 52 N HA -0.085 3.694 4.740 -1.602 0.000 0.180 52 N C 1.837 177.390 175.510 0.073 0.000 1.028 52 N CA 1.261 54.364 53.050 0.088 0.000 0.893 52 N CB 0.014 38.554 38.487 0.088 0.000 0.967 52 N HN 0.310 nan 8.380 nan 0.000 0.440 53 A N 1.363 124.207 122.820 0.040 0.000 1.968 53 A HA -0.034 3.325 4.320 -1.602 0.000 0.217 53 A C 2.267 179.881 177.584 0.051 0.000 1.169 53 A CA 0.767 52.827 52.037 0.038 0.000 0.638 53 A CB -0.181 18.830 19.000 0.019 0.000 0.812 53 A HN 0.173 nan 8.150 nan 0.000 0.446 54 R N -1.537 119.002 120.500 0.064 0.000 2.073 54 R HA 0.076 3.455 4.340 -1.602 0.000 0.229 54 R C 0.749 177.120 176.300 0.119 0.000 1.120 54 R CA 1.026 57.182 56.100 0.094 0.000 0.967 54 R CB 0.041 30.422 30.300 0.135 0.000 0.862 54 R HN 0.331 nan 8.270 nan 0.000 0.436 55 R N 0.569 121.165 120.500 0.160 0.000 2.531 55 R HA 0.260 3.639 4.340 -1.602 0.000 0.293 55 R C -2.830 173.559 176.300 0.149 0.000 1.124 55 R CA -1.979 54.203 56.100 0.137 0.000 0.945 55 R CB 1.858 32.237 30.300 0.131 0.000 1.195 55 R HN -0.147 nan 8.270 nan 0.000 0.433 56 P HA 0.014 nan 4.420 nan 0.000 0.266 56 P C -0.671 176.736 177.300 0.178 0.000 1.195 56 P CA 0.236 63.412 63.100 0.127 0.000 0.768 56 P CB 0.499 32.255 31.700 0.093 0.000 0.838 57 N N 1.172 120.007 118.700 0.225 0.000 2.738 57 N HA -0.187 3.592 4.740 -1.602 0.000 0.249 57 N C 0.087 175.902 175.510 0.509 0.000 1.047 57 N CA 1.149 54.413 53.050 0.356 0.000 0.707 57 N CB -1.496 37.196 38.487 0.343 0.000 0.937 57 N HN 0.354 nan 8.380 nan 0.000 0.545 58 S N -2.255 113.685 115.700 0.401 0.000 2.603 58 S HA 0.675 4.184 4.470 -1.602 0.000 0.232 58 S C 0.308 175.142 174.600 0.391 0.000 1.016 58 S CA 0.239 58.638 58.200 0.331 0.000 0.976 58 S CB 0.871 64.249 63.200 0.298 0.000 0.921 58 S HN 0.798 nan 8.310 nan 0.000 0.516 59 A N 1.564 124.648 122.820 0.440 0.000 2.520 59 A HA 0.798 4.157 4.320 -1.602 0.000 0.298 59 A C -0.809 176.915 177.584 0.233 0.000 1.051 59 A CA -0.977 51.270 52.037 0.350 0.000 0.690 59 A CB 1.102 20.193 19.000 0.152 0.000 1.281 59 A HN 0.872 nan 8.150 nan 0.000 0.402 60 I N -1.005 119.677 120.570 0.187 0.000 3.074 60 I HA 0.930 4.139 4.170 -1.602 0.000 0.310 60 I C -0.354 175.796 176.117 0.056 0.000 1.153 60 I CA -0.726 60.553 61.300 -0.035 0.000 0.993 60 I CB 2.541 40.321 38.000 -0.367 0.000 1.237 60 I HN 0.672 nan 8.210 nan 0.000 0.443 61 T N 0.997 115.582 114.554 0.052 0.000 2.863 61 T HA 0.824 4.213 4.350 -1.602 0.000 0.285 61 T C -0.800 173.971 174.700 0.119 0.000 1.009 61 T CA -0.656 61.532 62.100 0.147 0.000 0.989 61 T CB 1.839 70.849 68.868 0.236 0.000 1.004 61 T HN 0.583 nan 8.240 nan 0.000 0.455 62 V N 2.672 122.631 119.914 0.075 0.000 2.760 62 V HA 0.529 3.688 4.120 -1.602 0.000 0.309 62 V C -0.618 175.252 176.094 -0.373 0.000 1.077 62 V CA -0.912 61.355 62.300 -0.054 0.000 0.910 62 V CB 1.920 33.748 31.823 0.008 0.000 1.008 62 V HN 0.988 nan 8.190 nan 0.000 0.424 63 Q N 2.371 121.879 119.800 -0.486 0.000 2.230 63 Q HA 0.834 4.213 4.340 -1.602 0.000 0.253 63 Q C -0.736 175.139 176.000 -0.207 0.000 0.919 63 Q CA -0.311 55.050 55.803 -0.736 0.000 0.908 63 Q CB 2.004 30.442 28.738 -0.500 0.000 1.245 63 Q HN 1.068 nan 8.270 nan 0.000 0.437 64 A N 3.268 126.041 122.820 -0.079 0.000 2.565 64 A HA 0.253 3.612 4.320 -1.602 0.000 0.298 64 A C -1.604 176.053 177.584 0.123 0.000 1.062 64 A CA -0.754 51.341 52.037 0.097 0.000 0.723 64 A CB 1.250 20.309 19.000 0.099 0.000 1.282 64 A HN 0.665 nan 8.150 nan 0.000 0.400 65 D N 2.097 122.483 120.400 -0.023 0.000 2.325 65 D HA 0.401 4.080 4.640 -1.602 0.000 0.251 65 D C 0.453 176.670 176.300 -0.138 0.000 1.196 65 D CA -0.062 53.750 54.000 -0.313 0.000 0.866 65 D CB 0.851 41.562 40.800 -0.148 0.000 1.101 65 D HN 0.427 nan 8.370 nan 0.000 0.476 66 L N 2.526 123.664 121.223 -0.142 0.000 2.653 66 L HA 0.100 3.479 4.340 -1.602 0.000 0.231 66 L C 1.256 178.128 176.870 0.004 0.000 1.153 66 L CA -0.216 54.599 54.840 -0.042 0.000 0.933 66 L CB -0.045 41.986 42.059 -0.048 0.000 1.175 66 L HN 0.232 nan 8.230 nan 0.000 0.473 67 S N 0.561 116.251 115.700 -0.017 0.000 2.585 67 S HA 0.002 3.511 4.470 -1.602 0.000 0.273 67 S C 0.702 175.353 174.600 0.084 0.000 1.339 67 S CA -0.445 57.785 58.200 0.049 0.000 1.028 67 S CB 0.601 63.833 63.200 0.053 0.000 0.906 67 S HN 0.323 nan 8.310 nan 0.000 0.528 68 N N 2.564 121.334 118.700 0.117 0.000 3.193 68 N HA 0.171 3.950 4.740 -1.602 0.000 0.312 68 N C -0.518 175.058 175.510 0.110 0.000 1.261 68 N CA -0.163 52.970 53.050 0.138 0.000 1.208 68 N CB -0.814 37.763 38.487 0.150 0.000 1.471 68 N HN 0.509 nan 8.380 nan 0.000 0.548 69 V N -1.893 118.074 119.914 0.090 0.000 3.040 69 V HA 0.930 4.089 4.120 -1.602 0.000 0.312 69 V C -0.005 176.124 176.094 0.059 0.000 1.115 69 V CA -1.460 60.883 62.300 0.072 0.000 0.998 69 V CB 1.214 33.077 31.823 0.067 0.000 1.042 69 V HN 0.216 nan 8.190 nan 0.000 0.433 70 A N 2.009 124.858 122.820 0.049 0.000 2.316 70 A HA 0.861 4.220 4.320 -1.602 0.000 0.284 70 A C 0.440 178.044 177.584 0.034 0.000 1.115 70 A CA 0.250 52.309 52.037 0.036 0.000 0.812 70 A CB 0.472 19.490 19.000 0.031 0.000 1.064 70 A HN 1.671 nan 8.150 nan 0.000 0.489 71 T N -1.100 113.470 114.554 0.027 0.000 2.926 71 T HA 0.770 4.159 4.350 -1.602 0.000 0.289 71 T C 0.031 174.745 174.700 0.023 0.000 1.054 71 T CA -0.143 61.975 62.100 0.030 0.000 1.015 71 T CB 1.418 70.305 68.868 0.032 0.000 1.167 71 T HN 1.488 nan 8.240 nan 0.000 0.526 72 A N 2.166 125.000 122.820 0.024 0.000 2.388 72 A HA 0.658 4.017 4.320 -1.602 0.000 0.257 72 A C -2.026 175.567 177.584 0.014 0.000 1.095 72 A CA -1.403 50.645 52.037 0.019 0.000 0.791 72 A CB -0.782 18.231 19.000 0.020 0.000 1.029 72 A HN 0.770 nan 8.150 nan 0.000 0.489 73 P HA 0.162 nan 4.420 nan 0.000 0.269 73 P C 0.174 177.478 177.300 0.007 0.000 1.215 73 P CA -0.110 62.993 63.100 0.006 0.000 0.780 73 P CB 0.539 32.241 31.700 0.003 0.000 0.898 74 V N -0.530 119.387 119.914 0.005 0.000 3.189 74 V HA 0.220 3.379 4.120 -1.602 0.000 0.366 74 V C 0.637 176.734 176.094 0.005 0.000 1.313 74 V CA 0.033 62.337 62.300 0.007 0.000 1.302 74 V CB -1.660 30.167 31.823 0.007 0.000 1.260 74 V HN 0.773 nan 8.190 nan 0.000 0.484 81 A N 3.376 126.198 122.820 0.002 0.000 2.296 81 A HA 0.760 4.119 4.320 -1.602 0.000 0.264 81 A C -2.683 174.904 177.584 0.005 0.000 1.097 81 A CA -1.274 50.766 52.037 0.004 0.000 0.811 81 A CB -0.997 18.005 19.000 0.003 0.000 1.072 81 A HN 0.400 nan 8.150 nan 0.000 0.495 82 P HA 0.237 nan 4.420 nan 0.000 0.265 82 P C -0.801 176.503 177.300 0.007 0.000 1.193 82 P CA -0.053 63.053 63.100 0.010 0.000 0.765 82 P CB 0.369 32.077 31.700 0.014 0.000 0.823 83 V N 2.933 122.850 119.914 0.005 0.000 2.498 83 V HA 0.261 3.420 4.120 -1.602 0.000 0.279 83 V C 0.997 177.091 176.094 -0.000 0.000 1.048 83 V CA -0.327 61.971 62.300 -0.003 0.000 0.967 83 V CB 0.693 32.510 31.823 -0.011 0.000 0.988 83 V HN 0.698 nan 8.190 nan 0.000 0.473 84 T N 2.196 116.747 114.554 -0.005 0.000 2.899 84 T HA 0.354 3.743 4.350 -1.602 0.000 0.284 84 T C 0.960 175.650 174.700 -0.017 0.000 1.004 84 T CA -0.558 61.544 62.100 0.003 0.000 1.043 84 T CB 1.270 70.141 68.868 0.006 0.000 1.013 84 T HN 0.367 nan 8.240 nan 0.000 0.518 85 L N 1.538 122.775 121.223 0.023 0.000 2.043 85 L HA 0.013 3.392 4.340 -1.602 0.000 0.212 85 L C 2.046 178.875 176.870 -0.070 0.000 1.075 85 L CA 1.849 56.716 54.840 0.045 0.000 0.752 85 L CB -1.611 40.571 42.059 0.204 0.000 0.891 85 L HN 0.845 nan 8.230 nan 0.000 0.432 86 F N 0.216 119.902 119.950 -0.440 0.000 2.065 86 F HA -0.298 3.268 4.527 -1.602 0.000 0.298 86 F C 2.306 177.912 175.800 -0.324 0.000 1.112 86 F CA 2.504 60.043 58.000 -0.768 0.000 1.212 86 F CB -0.997 37.324 39.000 -1.132 0.000 0.975 86 F HN 0.129 nan 8.300 nan 0.000 0.476 87 T N 1.261 115.564 114.554 -0.417 0.000 2.684 87 T HA -0.203 3.186 4.350 -1.602 0.000 0.267 87 T C 2.019 176.520 174.700 -0.333 0.000 1.036 87 T CA 1.816 63.672 62.100 -0.407 0.000 1.148 87 T CB -0.333 68.449 68.868 -0.143 0.000 0.863 87 T HN 0.311 nan 8.240 nan 0.000 0.436 88 R N 0.237 120.612 120.500 -0.207 0.000 2.091 88 R HA -0.066 3.313 4.340 -1.602 0.000 0.238 88 R C 2.799 179.005 176.300 -0.157 0.000 1.136 88 R CA 1.446 57.465 56.100 -0.133 0.000 0.959 88 R CB -0.984 29.274 30.300 -0.069 0.000 0.856 88 R HN 0.400 nan 8.270 nan 0.000 0.437 89 C N 0.355 119.538 119.300 -0.195 0.000 2.432 89 C HA -0.068 3.431 4.460 -1.602 0.000 0.277 89 C C 3.018 177.884 174.990 -0.205 0.000 1.249 89 C CA 0.807 59.736 59.018 -0.150 0.000 1.725 89 C CB -1.042 26.674 27.740 -0.041 0.000 2.028 89 C HN 0.600 nan 8.230 nan 0.000 0.477 90 A N 0.722 123.283 122.820 -0.431 0.000 1.940 90 A HA -0.229 3.130 4.320 -1.602 0.000 0.219 90 A C 1.950 179.425 177.584 -0.182 0.000 1.176 90 A CA 1.872 53.688 52.037 -0.369 0.000 0.631 90 A CB -0.596 18.032 19.000 -0.619 0.000 0.814 90 A HN 0.758 nan 8.150 nan 0.000 0.446 91 E N -0.163 119.934 120.200 -0.171 0.000 2.204 91 E HA -0.092 3.297 4.350 -1.602 0.000 0.194 91 E C 1.849 178.434 176.600 -0.026 0.000 0.989 91 E CA 0.786 57.137 56.400 -0.082 0.000 0.824 91 E CB -0.257 29.396 29.700 -0.078 0.000 0.756 91 E HN 0.637 nan 8.360 nan 0.000 0.477 92 L N 0.433 121.643 121.223 -0.022 0.000 2.027 92 L HA -0.161 3.218 4.340 -1.602 0.000 0.206 92 L C 2.453 179.373 176.870 0.083 0.000 1.074 92 L CA 0.817 55.672 54.840 0.025 0.000 0.745 92 L CB -0.377 41.681 42.059 -0.001 0.000 0.898 92 L HN 0.063 nan 8.230 nan 0.000 0.433 93 V N 0.109 120.078 119.914 0.092 0.000 2.358 93 V HA -0.265 2.894 4.120 -1.602 0.000 0.246 93 V C 2.752 178.992 176.094 0.244 0.000 1.047 93 V CA 1.707 64.122 62.300 0.192 0.000 1.035 93 V CB -0.809 31.131 31.823 0.194 0.000 0.658 93 V HN 0.473 nan 8.190 nan 0.000 0.452 94 A N 0.101 123.006 122.820 0.141 0.000 1.940 94 A HA -0.166 3.193 4.320 -1.602 0.000 0.219 94 A C 2.437 180.118 177.584 0.162 0.000 1.176 94 A CA 2.095 54.217 52.037 0.142 0.000 0.631 94 A CB -0.772 18.251 19.000 0.038 0.000 0.814 94 A HN 0.588 nan 8.150 nan 0.000 0.446 95 A N -0.976 121.911 122.820 0.112 0.000 1.940 95 A HA -0.207 3.152 4.320 -1.602 0.000 0.219 95 A C 2.286 179.938 177.584 0.113 0.000 1.176 95 A CA 1.786 53.872 52.037 0.083 0.000 0.631 95 A CB -1.274 17.755 19.000 0.048 0.000 0.814 95 A HN 0.626 nan 8.150 nan 0.000 0.446 96 C N -2.462 116.945 119.300 0.179 0.000 2.440 96 C HA -0.053 3.446 4.460 -1.602 0.000 0.278 96 C C 2.470 177.550 174.990 0.150 0.000 1.295 96 C CA 0.841 59.986 59.018 0.211 0.000 1.738 96 C CB -1.625 26.222 27.740 0.178 0.000 1.987 96 C HN 0.710 nan 8.230 nan 0.000 0.492 97 Y N 0.952 121.331 120.300 0.132 0.000 2.263 97 Y HA -0.140 3.449 4.550 -1.601 0.000 0.292 97 Y C 2.814 178.758 175.900 0.073 0.000 1.130 97 Y CA 1.818 59.980 58.100 0.103 0.000 1.179 97 Y CB -0.910 37.585 38.460 0.057 0.000 0.998 97 Y HN 0.233 nan 8.280 nan 0.000 0.532 98 T N -1.524 113.147 114.554 0.195 0.000 2.746 98 T HA -0.260 3.129 4.350 -1.602 0.000 0.267 98 T C 1.541 176.251 174.700 0.015 0.000 1.039 98 T CA 2.084 64.236 62.100 0.086 0.000 1.142 98 T CB -0.410 68.493 68.868 0.058 0.000 0.866 98 T HN 0.464 nan 8.240 nan 0.000 0.444 99 H N -1.432 117.555 119.070 -0.138 0.000 2.372 99 H HA 0.039 3.634 4.556 -1.602 0.000 0.301 99 H C 1.191 176.315 175.328 -0.341 0.000 1.065 99 H CA 1.233 57.059 56.048 -0.370 0.000 1.364 99 H CB 0.230 29.541 29.762 -0.753 0.000 1.406 99 H HN 0.326 nan 8.280 nan 0.000 0.521 100 W N -0.767 120.600 121.300 0.112 0.000 2.534 100 W HA 0.376 4.078 4.660 -1.597 0.000 0.339 100 W C 0.903 177.403 176.519 -0.031 0.000 0.961 100 W CA 0.644 58.010 57.345 0.036 0.000 1.545 100 W CB 0.257 29.758 29.460 0.069 0.000 1.104 100 W HN 0.430 nan 8.180 nan 0.000 0.538 101 G N 2.745 111.638 108.800 0.154 0.000 2.160 101 G HA2 -0.298 2.701 3.960 -1.602 0.000 0.251 101 G HA3 -0.298 2.701 3.960 -1.602 0.000 0.251 101 G C 0.217 175.093 174.900 -0.041 0.000 1.008 101 G CA 0.761 45.925 45.100 0.106 0.000 0.724 101 G HN 0.360 nan 8.290 nan 0.000 0.514 102 R N -2.639 117.651 120.500 -0.350 0.000 2.741 102 R HA 0.652 4.031 4.340 -1.602 0.000 0.276 102 R C -1.548 174.311 176.300 -0.735 0.000 1.028 102 R CA -0.473 55.234 56.100 -0.656 0.000 0.865 102 R CB 0.785 30.974 30.300 -0.186 0.000 1.268 102 R HN 0.764 nan 8.270 nan 0.000 0.475 103 C N 1.836 120.789 119.300 -0.578 0.000 2.892 103 C HA 0.373 3.872 4.460 -1.602 0.000 0.360 103 C C 0.034 175.075 174.990 0.086 0.000 1.054 103 C CA -0.428 58.483 59.018 -0.177 0.000 1.326 103 C CB 0.626 28.290 27.740 -0.127 0.000 1.806 103 C HN 0.939 nan 8.230 nan 0.000 0.490 104 D N 1.972 122.496 120.400 0.207 0.000 2.277 104 D HA 0.099 3.778 4.640 -1.602 0.000 0.209 104 D C 0.421 177.063 176.300 0.570 0.000 0.970 104 D CA 1.093 55.286 54.000 0.321 0.000 0.874 104 D CB 0.833 41.703 40.800 0.115 0.000 0.982 104 D HN 0.385 nan 8.370 nan 0.000 0.504 105 V N 1.455 121.631 119.914 0.436 0.000 2.735 105 V HA 0.361 3.520 4.120 -1.602 0.000 0.310 105 V C -1.034 175.172 176.094 0.187 0.000 1.061 105 V CA -0.889 61.553 62.300 0.236 0.000 0.913 105 V CB 2.898 34.710 31.823 -0.017 0.000 1.005 105 V HN -0.036 nan 8.190 nan 0.000 0.428 106 L N 5.610 126.796 121.223 -0.062 0.000 2.381 106 L HA 0.773 4.152 4.340 -1.602 0.000 0.274 106 L C -1.036 175.761 176.870 -0.122 0.000 0.988 106 L CA -0.154 54.627 54.840 -0.099 0.000 0.824 106 L CB 2.015 43.890 42.059 -0.306 0.000 1.263 106 L HN 0.393 nan 8.230 nan 0.000 0.410 107 V N 5.176 125.052 119.914 -0.063 0.000 2.326 107 V HA 0.450 3.609 4.120 -1.602 0.000 0.281 107 V C -0.208 175.866 176.094 -0.033 0.000 1.015 107 V CA -0.657 61.610 62.300 -0.055 0.000 0.823 107 V CB 1.190 32.987 31.823 -0.043 0.000 1.009 107 V HN 0.727 nan 8.190 nan 0.000 0.436 108 N N 3.960 122.634 118.700 -0.043 0.000 2.663 108 N HA 0.105 3.884 4.740 -1.602 0.000 0.250 108 N C 0.739 176.245 175.510 -0.006 0.000 1.129 108 N CA 0.142 53.175 53.050 -0.028 0.000 0.995 108 N CB 0.807 39.272 38.487 -0.037 0.000 1.324 108 N HN 0.775 nan 8.380 nan 0.000 0.512 109 N N 1.225 119.934 118.700 0.016 0.000 2.463 109 N HA 0.063 3.842 4.740 -1.602 0.000 0.183 109 N C 0.195 175.741 175.510 0.060 0.000 1.064 109 N CA -0.184 52.887 53.050 0.034 0.000 0.879 109 N CB 0.288 38.798 38.487 0.039 0.000 1.148 109 N HN 0.357 nan 8.380 nan 0.000 0.451 110 A N 0.350 123.220 122.820 0.083 0.000 2.567 110 A HA 0.388 3.747 4.320 -1.602 0.000 0.240 110 A C 0.052 177.694 177.584 0.097 0.000 1.053 110 A CA 0.564 52.673 52.037 0.121 0.000 0.755 110 A CB -0.219 18.876 19.000 0.158 0.000 0.978 110 A HN 0.323 nan 8.150 nan 0.000 0.507 111 S N 1.315 117.089 115.700 0.122 0.000 2.570 111 S HA 0.517 4.026 4.470 -1.602 0.000 0.286 111 S C -0.438 174.265 174.600 0.170 0.000 1.143 111 S CA -0.056 58.223 58.200 0.131 0.000 0.921 111 S CB 0.608 63.891 63.200 0.138 0.000 1.108 111 S HN 1.802 nan 8.310 nan 0.000 0.456 112 S N 3.303 119.098 115.700 0.158 0.000 2.610 112 S HA 0.848 4.357 4.470 -1.602 0.000 0.273 112 S C -0.737 173.959 174.600 0.160 0.000 1.274 112 S CA -0.591 57.704 58.200 0.158 0.000 1.023 112 S CB 1.067 64.340 63.200 0.120 0.000 0.962 112 S HN 1.176 nan 8.310 nan 0.000 0.523 113 F N 2.830 122.725 119.950 -0.091 0.000 2.839 113 F HA 0.574 4.143 4.527 -1.597 0.000 0.344 113 F C -1.917 173.893 175.800 0.017 0.000 1.242 113 F CA -0.750 57.155 58.000 -0.159 0.000 1.091 113 F CB 0.734 39.612 39.000 -0.202 0.000 1.374 113 F HN 0.824 nan 8.300 nan 0.000 0.553 114 Y N 3.464 123.592 120.300 -0.286 0.000 2.702 114 Y HA 0.780 4.370 4.550 -1.601 0.000 0.336 114 Y C -3.260 172.229 175.900 -0.684 0.000 1.203 114 Y CA -3.210 54.639 58.100 -0.419 0.000 1.072 114 Y CB 0.237 38.574 38.460 -0.205 0.000 1.327 114 Y HN 0.269 nan 8.280 nan 0.000 0.456 115 P HA 0.259 nan 4.420 nan 0.000 0.269 115 P C -0.263 176.851 177.300 -0.310 0.000 1.215 115 P CA -0.049 62.545 63.100 -0.843 0.000 0.780 115 P CB 0.731 32.032 31.700 -0.665 0.000 0.898 116 T N -1.824 112.568 114.554 -0.271 0.000 3.446 116 T HA 0.365 3.754 4.350 -1.602 0.000 0.289 116 T C -2.806 171.843 174.700 -0.084 0.000 1.203 116 T CA -1.990 60.045 62.100 -0.108 0.000 1.645 116 T CB -0.144 68.688 68.868 -0.059 0.000 0.841 116 T HN 0.115 nan 8.240 nan 0.000 0.617 117 P HA 0.299 nan 4.420 nan 0.000 0.271 117 P C 0.749 178.039 177.300 -0.016 0.000 1.218 117 P CA -0.594 62.477 63.100 -0.048 0.000 0.780 117 P CB 1.209 32.880 31.700 -0.049 0.000 0.901 118 L N 0.814 122.037 121.223 -0.001 0.000 2.307 118 L HA 0.113 3.492 4.340 -1.602 0.000 0.211 118 L C 1.107 177.981 176.870 0.007 0.000 1.099 118 L CA 0.688 55.533 54.840 0.009 0.000 0.816 118 L CB -0.174 41.896 42.059 0.018 0.000 0.952 118 L HN 0.306 nan 8.230 nan 0.000 0.455 134 E N 1.827 122.037 120.200 0.016 0.000 2.358 134 E HA 0.083 3.472 4.350 -1.602 0.000 0.195 134 E C 1.559 178.175 176.600 0.027 0.000 1.010 134 E CA 1.001 57.415 56.400 0.022 0.000 0.856 134 E CB 0.213 29.924 29.700 0.018 0.000 0.795 134 E HN 0.414 nan 8.360 nan 0.000 0.504 135 A N 0.850 123.681 122.820 0.018 0.000 1.930 135 A HA -0.116 3.243 4.320 -1.602 0.000 0.217 135 A C 2.150 179.758 177.584 0.040 0.000 1.175 135 A CA 1.303 53.351 52.037 0.017 0.000 0.627 135 A CB -0.402 18.595 19.000 -0.005 0.000 0.815 135 A HN 0.330 nan 8.150 nan 0.000 0.443 136 M N -0.703 118.921 119.600 0.040 0.000 2.229 136 M HA -0.143 3.376 4.480 -1.602 0.000 0.264 136 M C 1.878 178.223 176.300 0.075 0.000 1.063 136 M CA 1.505 56.838 55.300 0.056 0.000 1.114 136 M CB -0.408 32.219 32.600 0.044 0.000 1.387 136 M HN 0.499 nan 8.290 nan 0.000 0.420 137 E N -0.244 119.996 120.200 0.065 0.000 2.112 137 E HA -0.136 3.253 4.350 -1.602 0.000 0.190 137 E C 2.101 178.756 176.600 0.091 0.000 0.979 137 E CA 1.772 58.216 56.400 0.074 0.000 0.814 137 E CB -0.234 29.500 29.700 0.056 0.000 0.762 137 E HN 0.555 nan 8.360 nan 0.000 0.460 138 T N -0.276 114.329 114.554 0.085 0.000 2.857 138 T HA -0.002 3.387 4.350 -1.602 0.000 0.266 138 T C 2.108 176.895 174.700 0.145 0.000 1.048 138 T CA 1.044 63.205 62.100 0.101 0.000 1.139 138 T CB -0.111 68.806 68.868 0.082 0.000 0.874 138 T HN 0.130 nan 8.240 nan 0.000 0.455 139 A N 1.371 124.287 122.820 0.159 0.000 1.902 139 A HA -0.009 3.350 4.320 -1.602 0.000 0.217 139 A C 2.660 180.334 177.584 0.151 0.000 1.181 139 A CA 2.239 54.416 52.037 0.234 0.000 0.623 139 A CB -1.508 17.639 19.000 0.244 0.000 0.818 139 A HN 0.578 nan 8.150 nan 0.000 0.443 140 T N 0.271 114.917 114.554 0.153 0.000 2.708 140 T HA -0.036 3.353 4.350 -1.602 0.000 0.266 140 T C 2.204 177.070 174.700 0.277 0.000 1.037 140 T CA 1.675 63.916 62.100 0.234 0.000 1.146 140 T CB -0.422 68.590 68.868 0.239 0.000 0.865 140 T HN 0.593 nan 8.240 nan 0.000 0.435 141 A N 1.323 124.259 122.820 0.192 0.000 1.930 141 A HA -0.104 3.255 4.320 -1.602 0.000 0.217 141 A C 2.159 179.837 177.584 0.156 0.000 1.175 141 A CA 1.811 53.951 52.037 0.173 0.000 0.627 141 A CB -0.587 18.489 19.000 0.128 0.000 0.815 141 A HN 0.455 nan 8.150 nan 0.000 0.443 142 D N -0.087 120.399 120.400 0.143 0.000 2.103 142 D HA -0.059 3.620 4.640 -1.602 0.000 0.199 142 D C 1.885 178.224 176.300 0.065 0.000 0.978 142 D CA 1.095 55.172 54.000 0.130 0.000 0.829 142 D CB -0.217 40.711 40.800 0.214 0.000 0.981 142 D HN 0.387 nan 8.370 nan 0.000 0.464 143 L N -0.775 120.438 121.223 -0.017 0.000 2.027 143 L HA -0.085 3.294 4.340 -1.602 0.000 0.206 143 L C 2.414 179.187 176.870 -0.163 0.000 1.074 143 L CA 0.739 55.477 54.840 -0.170 0.000 0.745 143 L CB -0.437 41.418 42.059 -0.340 0.000 0.898 143 L HN 0.007 nan 8.230 nan 0.000 0.433 144 F N 0.084 120.035 119.950 0.002 0.000 2.259 144 F HA -0.039 3.526 4.527 -1.602 0.000 0.298 144 F C 2.427 178.223 175.800 -0.007 0.000 1.088 144 F CA 1.179 59.170 58.000 -0.014 0.000 1.358 144 F CB -1.086 37.903 39.000 -0.017 0.000 1.040 144 F HN -0.012 nan 8.300 nan 0.000 0.505 145 G N -0.443 108.473 108.800 0.194 0.000 2.404 145 G HA2 -0.252 2.747 3.960 -1.602 0.000 0.215 145 G HA3 -0.252 2.747 3.960 -1.602 0.000 0.215 145 G C 1.827 176.781 174.900 0.090 0.000 1.174 145 G CA 1.144 46.326 45.100 0.136 0.000 0.780 145 G HN 0.426 nan 8.290 nan 0.000 0.537 146 S N 0.806 116.547 115.700 0.068 0.000 2.368 146 S HA -0.088 3.421 4.470 -1.602 0.000 0.224 146 S C 1.995 176.618 174.600 0.038 0.000 1.029 146 S CA 1.348 59.578 58.200 0.051 0.000 0.988 146 S CB -0.359 62.880 63.200 0.065 0.000 0.838 146 S HN 0.328 nan 8.310 nan 0.000 0.462 147 N N 1.179 119.894 118.700 0.026 0.000 2.424 147 N HA 0.311 4.090 4.740 -1.602 0.000 0.178 147 N C 1.227 176.738 175.510 0.001 0.000 1.060 147 N CA 1.017 54.063 53.050 -0.007 0.000 0.901 147 N CB 0.445 38.883 38.487 -0.081 0.000 0.979 147 N HN 0.654 nan 8.380 nan 0.000 0.451 148 A N -0.269 122.575 122.820 0.040 0.000 1.609 148 A HA 0.192 3.551 4.320 -1.602 0.000 0.215 148 A C 1.538 179.130 177.584 0.012 0.000 1.796 148 A CA -0.142 51.917 52.037 0.036 0.000 1.303 148 A CB 0.055 19.107 19.000 0.087 0.000 1.240 148 A HN -0.035 nan 8.150 nan 0.000 0.429 149 I N 1.425 122.003 120.570 0.012 0.000 2.252 149 I HA -0.126 3.083 4.170 -1.602 0.000 0.245 149 I C 2.869 178.951 176.117 -0.057 0.000 1.102 149 I CA 1.746 62.989 61.300 -0.096 0.000 1.385 149 I CB -1.700 36.280 38.000 -0.034 0.000 1.064 149 I HN 0.365 nan 8.210 nan 0.000 0.414 150 A N 1.699 124.562 122.820 0.073 0.000 1.858 150 A HA -0.113 3.246 4.320 -1.602 0.000 0.216 150 A C 0.305 177.936 177.584 0.077 0.000 1.190 150 A CA 1.645 53.758 52.037 0.127 0.000 0.617 150 A CB -2.027 17.020 19.000 0.079 0.000 0.827 150 A HN 0.265 nan 8.150 nan 0.000 0.443 151 P HA -0.221 nan 4.420 nan 0.000 0.215 151 P C 1.513 178.824 177.300 0.019 0.000 1.157 151 P CA 1.516 64.622 63.100 0.011 0.000 0.874 151 P CB -0.222 31.480 31.700 0.003 0.000 0.790 152 Y N -0.678 119.551 120.300 -0.118 0.000 2.128 152 Y HA -0.255 3.333 4.550 -1.602 0.000 0.284 152 Y C 1.972 177.840 175.900 -0.053 0.000 1.154 152 Y CA 1.689 59.690 58.100 -0.165 0.000 1.149 152 Y CB -1.032 37.223 38.460 -0.341 0.000 0.976 152 Y HN -0.174 nan 8.280 nan 0.000 0.505 153 F N -0.227 119.777 119.950 0.091 0.000 2.234 153 F HA -0.130 3.436 4.527 -1.601 0.000 0.299 153 F C 2.165 177.962 175.800 -0.005 0.000 1.087 153 F CA 0.988 59.032 58.000 0.074 0.000 1.340 153 F CB -0.988 38.173 39.000 0.269 0.000 1.031 153 F HN 0.084 nan 8.300 nan 0.000 0.500 154 L N -0.566 120.745 121.223 0.147 0.000 2.056 154 L HA -0.210 3.169 4.340 -1.602 0.000 0.207 154 L C 2.408 179.325 176.870 0.078 0.000 1.078 154 L CA 1.185 56.075 54.840 0.083 0.000 0.749 154 L CB -0.617 41.462 42.059 0.034 0.000 0.901 154 L HN 0.072 nan 8.230 nan 0.000 0.433 155 I N -0.157 120.406 120.570 -0.011 0.000 2.226 155 I HA -0.318 2.891 4.170 -1.602 0.000 0.245 155 I C 2.695 178.827 176.117 0.026 0.000 1.100 155 I CA 1.322 62.602 61.300 -0.033 0.000 1.374 155 I CB -0.309 37.627 38.000 -0.107 0.000 1.057 155 I HN 0.280 nan 8.210 nan 0.000 0.413 156 K N 1.380 121.739 120.400 -0.068 0.000 2.026 156 K HA -0.201 3.158 4.320 -1.602 0.000 0.208 156 K C 2.209 178.891 176.600 0.138 0.000 1.048 156 K CA 1.617 57.893 56.287 -0.018 0.000 0.929 156 K CB -0.099 32.312 32.500 -0.149 0.000 0.713 156 K HN 0.281 nan 8.250 nan 0.000 0.439 157 A N 0.621 123.541 122.820 0.168 0.000 1.898 157 A HA -0.148 3.211 4.320 -1.602 0.000 0.216 157 A C 1.995 179.692 177.584 0.188 0.000 1.181 157 A CA 1.251 53.376 52.037 0.146 0.000 0.620 157 A CB -0.803 18.226 19.000 0.047 0.000 0.819 157 A HN 0.509 nan 8.150 nan 0.000 0.442 158 F N 1.038 121.024 119.950 0.060 0.000 2.095 158 F HA -0.128 3.440 4.527 -1.599 0.000 0.298 158 F C 2.521 178.335 175.800 0.023 0.000 1.104 158 F CA 1.423 59.468 58.000 0.075 0.000 1.232 158 F CB -0.391 38.644 39.000 0.057 0.000 0.987 158 F HN 0.245 nan 8.300 nan 0.000 0.475 159 A N -0.678 122.314 122.820 0.288 0.000 1.898 159 A HA -0.245 3.114 4.320 -1.602 0.000 0.216 159 A C 2.358 179.953 177.584 0.019 0.000 1.181 159 A CA 1.696 53.807 52.037 0.123 0.000 0.620 159 A CB -1.447 17.622 19.000 0.116 0.000 0.819 159 A HN 0.673 nan 8.150 nan 0.000 0.442 160 H N -0.114 118.946 119.070 -0.018 0.000 2.352 160 H HA -0.103 3.491 4.556 -1.602 0.000 0.299 160 H C 2.002 177.256 175.328 -0.123 0.000 1.097 160 H CA 1.711 57.730 56.048 -0.048 0.000 1.311 160 H CB 0.043 29.800 29.762 -0.009 0.000 1.377 160 H HN 0.260 nan 8.280 nan 0.000 0.504 161 R N 0.259 120.679 120.500 -0.134 0.000 2.115 161 R HA -0.049 3.330 4.340 -1.602 0.000 0.230 161 R C 2.573 178.688 176.300 -0.308 0.000 1.111 161 R CA 0.747 56.636 56.100 -0.352 0.000 0.976 161 R CB -0.844 29.072 30.300 -0.639 0.000 0.870 161 R HN 0.254 nan 8.270 nan 0.000 0.445 162 V N 1.230 120.974 119.914 -0.283 0.000 2.379 162 V HA -0.127 3.032 4.120 -1.602 0.000 0.245 162 V C 2.511 178.485 176.094 -0.200 0.000 1.044 162 V CA 1.637 63.764 62.300 -0.287 0.000 1.036 162 V CB -0.797 30.690 31.823 -0.559 0.000 0.664 162 V HN 0.276 nan 8.190 nan 0.000 0.453 163 A N 0.608 123.303 122.820 -0.208 0.000 1.940 163 A HA -0.117 3.242 4.320 -1.602 0.000 0.219 163 A C 2.266 179.732 177.584 -0.197 0.000 1.176 163 A CA 1.915 53.846 52.037 -0.177 0.000 0.631 163 A CB -1.000 17.902 19.000 -0.162 0.000 0.814 163 A HN 0.560 nan 8.150 nan 0.000 0.446 164 G N -1.449 107.182 108.800 -0.281 0.000 2.920 164 G HA2 0.236 3.235 3.960 -1.602 0.000 0.208 164 G HA3 0.236 3.235 3.960 -1.602 0.000 0.208 164 G C 0.485 175.313 174.900 -0.121 0.000 1.159 164 G CA 0.781 45.740 45.100 -0.235 0.000 0.784 164 G HN 0.384 nan 8.290 nan 0.000 0.535 165 T N 2.930 117.437 114.554 -0.078 0.000 2.771 165 T HA 0.405 3.794 4.350 -1.602 0.000 0.291 165 T C -2.462 172.256 174.700 0.030 0.000 0.954 165 T CA -1.040 61.072 62.100 0.021 0.000 1.045 165 T CB 1.841 70.765 68.868 0.093 0.000 0.917 165 T HN -0.097 nan 8.240 nan 0.000 0.484 166 P HA 0.085 nan 4.420 nan 0.000 0.262 166 P C 0.612 177.903 177.300 -0.015 0.000 1.182 166 P CA -0.059 63.040 63.100 -0.001 0.000 0.761 166 P CB 0.373 32.064 31.700 -0.015 0.000 0.795 167 A N 5.435 128.238 122.820 -0.030 0.000 1.958 167 A HA -0.270 3.089 4.320 -1.602 0.000 0.221 167 A C 1.797 179.359 177.584 -0.036 0.000 1.178 167 A CA 2.074 54.105 52.037 -0.011 0.000 0.642 167 A CB -1.037 17.956 19.000 -0.013 0.000 0.816 167 A HN 0.698 nan 8.150 nan 0.000 0.453 168 K N -1.301 119.015 120.400 -0.140 0.000 2.442 168 K HA -0.129 3.230 4.320 -1.602 0.000 0.198 168 K C 0.954 177.443 176.600 -0.185 0.000 1.042 168 K CA 1.750 57.920 56.287 -0.195 0.000 0.958 168 K CB -0.440 31.878 32.500 -0.304 0.000 0.766 168 K HN 0.740 nan 8.250 nan 0.000 0.474 169 H N -0.216 118.877 119.070 0.038 0.000 2.755 169 H HA 0.252 3.846 4.556 -1.602 0.000 0.273 169 H C -0.069 175.302 175.328 0.071 0.000 1.055 169 H CA -0.813 55.261 56.048 0.044 0.000 1.191 169 H CB 0.632 30.422 29.762 0.047 0.000 1.536 169 H HN -0.014 nan 8.280 nan 0.000 0.529 170 R N 1.101 121.712 120.500 0.185 0.000 2.643 170 R HA 0.140 3.519 4.340 -1.602 0.000 0.270 170 R C 0.780 177.161 176.300 0.136 0.000 1.061 170 R CA 0.024 56.270 56.100 0.243 0.000 1.107 170 R CB 0.580 31.045 30.300 0.274 0.000 0.999 170 R HN 0.224 nan 8.270 nan 0.000 0.460 171 G N -0.320 108.488 108.800 0.013 0.000 2.684 171 G HA2 0.049 3.048 3.960 -1.602 0.000 0.255 171 G HA3 0.049 3.048 3.960 -1.602 0.000 0.255 171 G C 0.580 175.306 174.900 -0.290 0.000 1.219 171 G CA -0.265 44.660 45.100 -0.291 0.000 0.901 171 G HN 0.681 nan 8.290 nan 0.000 0.548 172 T N -2.818 111.586 114.554 -0.250 0.000 3.129 172 T HA 0.228 3.617 4.350 -1.602 0.000 0.267 172 T C 0.463 175.090 174.700 -0.122 0.000 1.018 172 T CA -0.298 61.724 62.100 -0.130 0.000 0.903 172 T CB 0.057 68.882 68.868 -0.072 0.000 1.067 172 T HN 0.436 nan 8.240 nan 0.000 0.549 173 N N 0.564 119.124 118.700 -0.233 0.000 2.785 173 N HA 0.197 3.976 4.740 -1.602 0.000 0.224 173 N C -1.953 173.519 175.510 -0.063 0.000 1.448 173 N CA -0.516 52.478 53.050 -0.093 0.000 0.748 173 N CB 0.030 38.477 38.487 -0.067 0.000 1.385 173 N HN 0.206 nan 8.380 nan 0.000 0.538 174 Y N 0.422 120.794 120.300 0.120 0.000 2.316 174 Y HA 0.524 4.112 4.550 -1.603 0.000 0.331 174 Y C 0.814 176.798 175.900 0.141 0.000 1.083 174 Y CA -0.125 58.101 58.100 0.211 0.000 1.206 174 Y CB 1.508 40.130 38.460 0.270 0.000 1.195 174 Y HN 0.235 nan 8.280 nan 0.000 0.497 175 S N 4.216 120.075 115.700 0.266 0.000 2.548 175 S HA 0.727 4.236 4.470 -1.602 0.000 0.276 175 S C -1.252 173.299 174.600 -0.082 0.000 1.129 175 S CA -0.592 57.648 58.200 0.066 0.000 0.931 175 S CB 0.537 63.755 63.200 0.029 0.000 1.068 175 S HN 0.542 nan 8.310 nan 0.000 0.480 176 I N 4.715 125.190 120.570 -0.158 0.000 2.465 176 I HA 0.521 3.730 4.170 -1.602 0.000 0.291 176 I C -0.924 175.109 176.117 -0.140 0.000 1.014 176 I CA -0.788 60.358 61.300 -0.255 0.000 1.093 176 I CB 1.730 39.513 38.000 -0.362 0.000 1.267 176 I HN 0.477 nan 8.210 nan 0.000 0.431 177 I N 5.516 126.016 120.570 -0.117 0.000 2.436 177 I HA 0.365 3.574 4.170 -1.602 0.000 0.289 177 I C -0.570 175.509 176.117 -0.063 0.000 1.010 177 I CA -0.723 60.534 61.300 -0.072 0.000 1.098 177 I CB 1.619 39.585 38.000 -0.055 0.000 1.266 177 I HN 0.496 nan 8.210 nan 0.000 0.434 178 N N 6.779 125.451 118.700 -0.048 0.000 2.408 178 N HA 0.405 4.184 4.740 -1.602 0.000 0.280 178 N C -0.461 175.035 175.510 -0.023 0.000 1.002 178 N CA -0.649 52.379 53.050 -0.038 0.000 0.907 178 N CB 1.964 40.429 38.487 -0.037 0.000 1.161 178 N HN 0.357 nan 8.380 nan 0.000 0.488 179 M N 2.654 122.244 119.600 -0.016 0.000 2.156 179 M HA 0.168 3.687 4.480 -1.602 0.000 0.345 179 M C 0.704 176.997 176.300 -0.011 0.000 1.398 179 M CA -0.449 54.847 55.300 -0.007 0.000 1.148 179 M CB -0.172 32.429 32.600 0.002 0.000 1.663 179 M HN 0.316 nan 8.290 nan 0.000 0.464 180 V N 0.045 119.951 119.914 -0.012 0.000 4.813 180 V HA 0.724 3.883 4.120 -1.602 0.000 0.275 180 V C -0.348 175.743 176.094 -0.006 0.000 1.377 180 V CA -0.558 61.728 62.300 -0.024 0.000 0.774 180 V CB 1.352 33.160 31.823 -0.026 0.000 1.308 180 V HN 0.699 nan 8.190 nan 0.000 0.426 181 D N -1.530 118.869 120.400 -0.002 0.000 2.764 181 D HA 0.581 4.260 4.640 -1.602 0.000 0.227 181 D C 0.441 176.754 176.300 0.021 0.000 1.347 181 D CA 0.104 54.120 54.000 0.027 0.000 0.953 181 D CB 1.849 42.694 40.800 0.075 0.000 1.476 181 D HN 0.831 nan 8.370 nan 0.000 0.585 182 A N 3.882 126.718 122.820 0.026 0.000 2.076 182 A HA -0.118 3.241 4.320 -1.602 0.000 0.220 182 A C 1.583 179.166 177.584 -0.000 0.000 1.160 182 A CA 1.127 53.174 52.037 0.017 0.000 0.653 182 A CB -0.205 18.814 19.000 0.033 0.000 0.801 182 A HN 0.593 nan 8.150 nan 0.000 0.455 183 M N -0.228 119.377 119.600 0.009 0.000 2.371 183 M HA 0.027 3.546 4.480 -1.602 0.000 0.246 183 M C 1.782 178.082 176.300 -0.000 0.000 1.103 183 M CA 1.303 56.587 55.300 -0.026 0.000 1.010 183 M CB -1.284 31.302 32.600 -0.023 0.000 1.457 183 M HN 0.567 nan 8.290 nan 0.000 0.486 184 T N -1.132 113.441 114.554 0.031 0.000 2.929 184 T HA -0.094 3.295 4.350 -1.602 0.000 0.271 184 T C 1.419 176.129 174.700 0.017 0.000 1.085 184 T CA 1.271 63.398 62.100 0.045 0.000 1.125 184 T CB -0.421 68.462 68.868 0.026 0.000 0.874 184 T HN 0.218 nan 8.240 nan 0.000 0.494 185 N N 1.646 120.342 118.700 -0.006 0.000 2.550 185 N HA 0.037 3.816 4.740 -1.602 0.000 0.186 185 N C 0.412 175.910 175.510 -0.020 0.000 1.110 185 N CA 0.485 53.528 53.050 -0.012 0.000 0.912 185 N CB -0.052 38.424 38.487 -0.018 0.000 0.968 185 N HN 0.650 nan 8.380 nan 0.000 0.448 186 Q N 0.397 120.178 119.800 -0.031 0.000 2.965 186 Q HA 0.297 3.676 4.340 -1.602 0.000 0.288 186 Q C -2.540 173.450 176.000 -0.016 0.000 0.974 186 Q CA -1.648 54.128 55.803 -0.045 0.000 0.849 186 Q CB 1.500 30.172 28.738 -0.110 0.000 1.280 186 Q HN 0.048 nan 8.270 nan 0.000 0.441 187 P HA -0.130 nan 4.420 nan 0.000 0.264 187 P C -0.788 176.552 177.300 0.067 0.000 1.179 187 P CA -0.230 62.905 63.100 0.059 0.000 0.763 187 P CB 0.484 32.227 31.700 0.072 0.000 0.806 188 L N 4.853 126.130 121.223 0.089 0.000 2.315 188 L HA 0.203 3.582 4.340 -1.602 0.000 0.283 188 L C -0.292 176.681 176.870 0.170 0.000 1.089 188 L CA -0.564 54.319 54.840 0.071 0.000 0.833 188 L CB -0.346 41.662 42.059 -0.086 0.000 1.170 188 L HN 0.208 nan 8.230 nan 0.000 0.442 189 L N 6.579 127.893 121.223 0.151 0.000 2.601 189 L HA 0.337 3.716 4.340 -1.602 0.000 0.277 189 L C 1.255 178.270 176.870 0.241 0.000 1.219 189 L CA 1.724 56.660 54.840 0.161 0.000 0.915 189 L CB 0.410 42.533 42.059 0.107 0.000 1.160 189 L HN 0.928 nan 8.230 nan 0.000 0.494 190 G N 3.058 111.958 108.800 0.166 0.000 2.176 190 G HA2 -0.324 2.675 3.960 -1.602 0.000 0.232 190 G HA3 -0.324 2.675 3.960 -1.602 0.000 0.232 190 G C 0.154 175.006 174.900 -0.079 0.000 0.986 190 G CA 0.293 45.423 45.100 0.049 0.000 0.643 190 G HN 0.590 nan 8.290 nan 0.000 0.522 191 Y N 1.663 121.964 120.300 0.001 0.000 2.781 191 Y HA 0.381 3.971 4.550 -1.600 0.000 0.326 191 Y C 2.189 178.127 175.900 0.062 0.000 1.019 191 Y CA 0.430 58.530 58.100 0.001 0.000 1.372 191 Y CB 0.163 38.627 38.460 0.007 0.000 1.260 191 Y HN 0.164 nan 8.280 nan 0.000 0.546 192 T N 0.230 114.854 114.554 0.117 0.000 2.635 192 T HA -0.200 3.189 4.350 -1.602 0.000 0.267 192 T C 2.034 176.760 174.700 0.044 0.000 1.040 192 T CA 1.619 63.772 62.100 0.088 0.000 1.156 192 T CB 0.007 68.912 68.868 0.062 0.000 0.863 192 T HN 0.310 nan 8.240 nan 0.000 0.430 193 I N 0.165 120.717 120.570 -0.031 0.000 2.252 193 I HA -0.113 3.096 4.170 -1.602 0.000 0.245 193 I C 2.224 178.140 176.117 -0.334 0.000 1.102 193 I CA 1.369 62.533 61.300 -0.228 0.000 1.385 193 I CB -1.138 36.696 38.000 -0.277 0.000 1.064 193 I HN 0.309 nan 8.210 nan 0.000 0.414 194 Y N 2.277 122.445 120.300 -0.220 0.000 2.128 194 Y HA -0.298 3.290 4.550 -1.603 0.000 0.284 194 Y C 2.735 178.604 175.900 -0.052 0.000 1.154 194 Y CA 2.493 60.520 58.100 -0.122 0.000 1.149 194 Y CB -0.630 37.891 38.460 0.101 0.000 0.976 194 Y HN 0.068 nan 8.280 nan 0.000 0.505 195 T N 1.181 115.765 114.554 0.050 0.000 2.720 195 T HA -0.245 3.144 4.350 -1.602 0.000 0.268 195 T C 1.902 176.543 174.700 -0.099 0.000 1.037 195 T CA 2.059 64.143 62.100 -0.027 0.000 1.144 195 T CB -0.337 68.610 68.868 0.132 0.000 0.864 195 T HN 0.395 nan 8.240 nan 0.000 0.444 196 M N 0.769 120.340 119.600 -0.049 0.000 2.117 196 M HA -0.053 3.466 4.480 -1.602 0.000 0.262 196 M C 2.751 179.078 176.300 0.047 0.000 1.065 196 M CA 1.567 56.895 55.300 0.047 0.000 1.114 196 M CB -0.387 32.335 32.600 0.204 0.000 1.361 196 M HN 0.301 nan 8.290 nan 0.000 0.408 197 A N -0.135 122.607 122.820 -0.129 0.000 1.969 197 A HA -0.107 3.252 4.320 -1.602 0.000 0.218 197 A C 2.114 179.615 177.584 -0.139 0.000 1.169 197 A CA 1.270 53.260 52.037 -0.078 0.000 0.635 197 A CB -0.285 18.528 19.000 -0.312 0.000 0.810 197 A HN 0.245 nan 8.150 nan 0.000 0.445 198 K N -0.455 119.773 120.400 -0.287 0.000 2.167 198 K HA -0.020 3.339 4.320 -1.602 0.000 0.203 198 K C 2.086 178.616 176.600 -0.118 0.000 1.052 198 K CA 1.085 57.225 56.287 -0.245 0.000 0.956 198 K CB -0.881 31.401 32.500 -0.364 0.000 0.735 198 K HN 0.437 nan 8.250 nan 0.000 0.451 199 G N 1.235 109.985 108.800 -0.084 0.000 2.422 199 G HA2 -0.230 2.769 3.960 -1.602 0.000 0.218 199 G HA3 -0.230 2.769 3.960 -1.602 0.000 0.218 199 G C 1.650 176.537 174.900 -0.022 0.000 1.146 199 G CA 1.077 46.155 45.100 -0.037 0.000 0.769 199 G HN 0.359 nan 8.290 nan 0.000 0.547 200 A N 0.193 123.010 122.820 -0.004 0.000 1.968 200 A HA 0.163 3.522 4.320 -1.602 0.000 0.217 200 A C 2.275 179.850 177.584 -0.017 0.000 1.169 200 A CA 1.388 53.423 52.037 -0.004 0.000 0.638 200 A CB -0.298 18.720 19.000 0.030 0.000 0.812 200 A HN 0.388 nan 8.150 nan 0.000 0.446 201 L N 0.173 121.381 121.223 -0.024 0.000 2.141 201 L HA -0.103 3.276 4.340 -1.602 0.000 0.209 201 L C 2.073 178.927 176.870 -0.026 0.000 1.094 201 L CA 2.114 56.938 54.840 -0.027 0.000 0.763 201 L CB -0.577 41.456 42.059 -0.044 0.000 0.908 201 L HN 0.505 nan 8.230 nan 0.000 0.437 202 E N -0.862 119.320 120.200 -0.030 0.000 2.072 202 E HA -0.141 3.248 4.350 -1.602 0.000 0.191 202 E C 2.080 178.670 176.600 -0.018 0.000 0.985 202 E CA 0.923 57.309 56.400 -0.023 0.000 0.801 202 E CB -0.464 29.221 29.700 -0.024 0.000 0.750 202 E HN 0.647 nan 8.360 nan 0.000 0.452 203 G N 1.464 110.253 108.800 -0.018 0.000 2.422 203 G HA2 -0.248 2.751 3.960 -1.602 0.000 0.218 203 G HA3 -0.248 2.751 3.960 -1.602 0.000 0.218 203 G C 1.563 176.458 174.900 -0.009 0.000 1.146 203 G CA 0.557 45.648 45.100 -0.016 0.000 0.769 203 G HN 0.156 nan 8.290 nan 0.000 0.547 204 L N 1.058 122.279 121.223 -0.004 0.000 2.056 204 L HA 0.020 3.399 4.340 -1.602 0.000 0.207 204 L C 2.810 179.683 176.870 0.006 0.000 1.078 204 L CA 2.556 57.407 54.840 0.019 0.000 0.749 204 L CB -1.070 41.007 42.059 0.031 0.000 0.901 204 L HN 0.165 nan 8.230 nan 0.000 0.433 205 T N -0.078 114.470 114.554 -0.009 0.000 2.652 205 T HA -0.203 3.186 4.350 -1.602 0.000 0.267 205 T C 2.006 176.698 174.700 -0.015 0.000 1.039 205 T CA 1.938 64.027 62.100 -0.018 0.000 1.153 205 T CB -0.224 68.632 68.868 -0.020 0.000 0.863 205 T HN 0.383 nan 8.240 nan 0.000 0.428 206 R N 0.543 121.037 120.500 -0.011 0.000 2.075 206 R HA 0.019 3.398 4.340 -1.602 0.000 0.232 206 R C 2.969 179.265 176.300 -0.006 0.000 1.126 206 R CA 1.298 57.392 56.100 -0.011 0.000 0.963 206 R CB -0.515 29.779 30.300 -0.010 0.000 0.858 206 R HN 0.258 nan 8.270 nan 0.000 0.435 207 S N 0.491 116.192 115.700 0.001 0.000 2.368 207 S HA -0.103 3.406 4.470 -1.602 0.000 0.224 207 S C 2.033 176.642 174.600 0.015 0.000 1.029 207 S CA 1.212 59.418 58.200 0.010 0.000 0.988 207 S CB -0.070 63.141 63.200 0.019 0.000 0.838 207 S HN 0.435 nan 8.310 nan 0.000 0.462 208 A N 1.089 123.918 122.820 0.015 0.000 1.930 208 A HA 0.268 3.627 4.320 -1.602 0.000 0.217 208 A C 2.388 179.968 177.584 -0.006 0.000 1.175 208 A CA 1.667 53.708 52.037 0.007 0.000 0.627 208 A CB -1.171 17.826 19.000 -0.005 0.000 0.815 208 A HN 0.690 nan 8.150 nan 0.000 0.443 209 A N -0.483 122.329 122.820 -0.014 0.000 1.902 209 A HA -0.016 3.343 4.320 -1.602 0.000 0.217 209 A C 2.123 179.696 177.584 -0.017 0.000 1.181 209 A CA 1.695 53.720 52.037 -0.021 0.000 0.623 209 A CB -0.561 18.423 19.000 -0.027 0.000 0.818 209 A HN 0.594 nan 8.150 nan 0.000 0.443 210 L N -0.167 121.048 121.223 -0.012 0.000 2.027 210 L HA -0.091 3.288 4.340 -1.602 0.000 0.206 210 L C 2.286 179.154 176.870 -0.004 0.000 1.074 210 L CA 2.569 57.402 54.840 -0.011 0.000 0.745 210 L CB -0.572 41.482 42.059 -0.007 0.000 0.898 210 L HN 0.573 nan 8.230 nan 0.000 0.433 211 E N -0.818 119.385 120.200 0.003 0.000 2.150 211 E HA -0.176 3.213 4.350 -1.602 0.000 0.193 211 E C 1.993 178.598 176.600 0.009 0.000 0.985 211 E CA 1.097 57.503 56.400 0.010 0.000 0.814 211 E CB -0.059 29.653 29.700 0.020 0.000 0.752 211 E HN 0.557 nan 8.360 nan 0.000 0.466 212 L N -0.321 120.906 121.223 0.007 0.000 2.567 212 L HA 0.202 3.581 4.340 -1.602 0.000 0.225 212 L C 2.271 179.148 176.870 0.012 0.000 1.119 212 L CA 0.231 55.078 54.840 0.011 0.000 0.871 212 L CB 0.006 42.076 42.059 0.018 0.000 1.036 212 L HN 0.127 nan 8.230 nan 0.000 0.459 213 A N 1.337 124.158 122.820 0.002 0.000 1.940 213 A HA -0.111 3.248 4.320 -1.602 0.000 0.219 213 A C -0.074 177.515 177.584 0.008 0.000 1.176 213 A CA 1.445 53.481 52.037 -0.001 0.000 0.631 213 A CB -1.481 17.508 19.000 -0.019 0.000 0.814 213 A HN 0.276 nan 8.150 nan 0.000 0.446 214 P HA -0.100 nan 4.420 nan 0.000 0.218 214 P C 1.019 178.329 177.300 0.017 0.000 1.148 214 P CA 0.788 63.895 63.100 0.011 0.000 0.822 214 P CB -0.097 31.606 31.700 0.006 0.000 0.784 215 L N -1.142 120.090 121.223 0.015 0.000 2.627 215 L HA 0.065 3.444 4.340 -1.602 0.000 0.233 215 L C 0.490 177.397 176.870 0.062 0.000 1.144 215 L CA 0.374 55.224 54.840 0.017 0.000 0.892 215 L CB -0.785 41.258 42.059 -0.026 0.000 1.039 215 L HN 0.054 nan 8.230 nan 0.000 0.442 216 Q N -0.326 119.516 119.800 0.070 0.000 2.494 216 Q HA -0.202 3.177 4.340 -1.602 0.000 0.266 216 Q C -0.130 175.965 176.000 0.158 0.000 1.053 216 Q CA 0.649 56.515 55.803 0.105 0.000 1.029 216 Q CB -1.755 27.057 28.738 0.123 0.000 1.423 216 Q HN 0.489 nan 8.270 nan 0.000 0.516 217 I N 1.476 122.118 120.570 0.120 0.000 2.304 217 I HA 0.221 3.430 4.170 -1.602 0.000 0.291 217 I C 0.662 176.825 176.117 0.077 0.000 1.018 217 I CA -0.220 61.175 61.300 0.160 0.000 1.260 217 I CB 0.828 38.906 38.000 0.130 0.000 1.390 217 I HN 0.016 nan 8.210 nan 0.000 0.475 218 R N 4.861 125.401 120.500 0.068 0.000 2.459 218 R HA 0.658 4.037 4.340 -1.602 0.000 0.281 218 R C -1.046 175.240 176.300 -0.024 0.000 1.050 218 R CA -0.626 55.480 56.100 0.009 0.000 1.055 218 R CB 1.683 31.984 30.300 0.003 0.000 1.045 218 R HN 0.326 nan 8.270 nan 0.000 0.495 219 V N 3.385 123.277 119.914 -0.036 0.000 2.569 219 V HA 0.379 3.538 4.120 -1.602 0.000 0.301 219 V C -0.598 175.471 176.094 -0.042 0.000 1.044 219 V CA -0.866 61.401 62.300 -0.055 0.000 0.874 219 V CB 1.665 33.456 31.823 -0.054 0.000 1.002 219 V HN 0.805 nan 8.190 nan 0.000 0.424 220 N N 2.031 120.707 118.700 -0.041 0.000 2.647 220 N HA 0.704 4.483 4.740 -1.602 0.000 0.266 220 N C -0.364 175.132 175.510 -0.023 0.000 1.373 220 N CA -0.361 52.675 53.050 -0.024 0.000 0.807 220 N CB 2.880 41.359 38.487 -0.013 0.000 1.513 220 N HN 0.798 nan 8.380 nan 0.000 0.505 221 G N -0.528 108.266 108.800 -0.010 0.000 2.473 221 G HA2 0.634 3.633 3.960 -1.602 0.000 0.321 221 G HA3 0.634 3.633 3.960 -1.602 0.000 0.321 221 G C -1.211 173.692 174.900 0.005 0.000 1.200 221 G CA -0.350 44.745 45.100 -0.009 0.000 0.963 221 G HN 0.252 nan 8.290 nan 0.000 0.483 222 V N 0.090 120.007 119.914 0.005 0.000 2.531 222 V HA 0.750 3.909 4.120 -1.602 0.000 0.301 222 V C 0.337 176.438 176.094 0.012 0.000 1.034 222 V CA -0.438 61.872 62.300 0.016 0.000 0.865 222 V CB 1.907 33.743 31.823 0.021 0.000 0.995 222 V HN 1.069 nan 8.190 nan 0.000 0.424 223 G N 5.564 114.374 108.800 0.017 0.000 2.744 223 G HA2 0.646 3.645 3.960 -1.602 0.000 0.309 223 G HA3 0.646 3.645 3.960 -1.602 0.000 0.309 223 G C -3.009 171.907 174.900 0.025 0.000 1.328 223 G CA -1.460 43.650 45.100 0.016 0.000 1.034 223 G HN 0.486 nan 8.290 nan 0.000 0.518 224 P HA 0.191 nan 4.420 nan 0.000 0.271 224 P C 0.953 178.280 177.300 0.045 0.000 1.233 224 P CA 0.112 63.230 63.100 0.030 0.000 0.789 224 P CB 1.596 33.302 31.700 0.009 0.000 0.951 225 G N 0.543 109.388 108.800 0.074 0.000 2.571 225 G HA2 0.279 3.278 3.960 -1.602 0.000 0.225 225 G HA3 0.279 3.278 3.960 -1.602 0.000 0.225 225 G C -0.556 174.417 174.900 0.121 0.000 1.731 225 G CA -0.048 45.137 45.100 0.142 0.000 0.858 225 G HN 0.351 nan 8.290 nan 0.000 0.611 226 L N 1.384 122.662 121.223 0.091 0.000 2.356 226 L HA 0.615 3.994 4.340 -1.602 0.000 0.277 226 L C -1.017 175.872 176.870 0.032 0.000 0.996 226 L CA -0.402 54.465 54.840 0.045 0.000 0.822 226 L CB 2.381 44.452 42.059 0.019 0.000 1.256 226 L HN 0.138 nan 8.230 nan 0.000 0.413 227 S N 1.048 116.751 115.700 0.004 0.000 2.547 227 S HA 0.348 3.857 4.470 -1.602 0.000 0.281 227 S C -0.031 174.553 174.600 -0.026 0.000 1.118 227 S CA -0.644 57.559 58.200 0.005 0.000 0.947 227 S CB 2.278 65.474 63.200 -0.007 0.000 1.053 227 S HN 0.746 nan 8.310 nan 0.000 0.482 228 V N 1.717 121.623 119.914 -0.014 0.000 5.726 228 V HA -0.213 2.946 4.120 -1.602 0.000 0.260 228 V C 0.461 176.459 176.094 -0.161 0.000 0.657 228 V CA 1.087 63.346 62.300 -0.070 0.000 0.584 228 V CB -2.575 29.208 31.823 -0.067 0.000 0.241 228 V HN 0.896 nan 8.190 nan 0.000 0.652 229 L N -0.010 121.104 121.223 -0.182 0.000 2.201 229 L HA -0.079 3.300 4.340 -1.602 0.000 0.212 229 L C 2.565 179.021 176.870 -0.691 0.000 1.105 229 L CA 1.452 56.106 54.840 -0.309 0.000 0.775 229 L CB -0.322 41.673 42.059 -0.107 0.000 0.913 229 L HN 0.583 nan 8.230 nan 0.000 0.440 230 V N 0.362 119.627 119.914 -1.081 0.000 2.233 230 V HA -0.396 2.763 4.120 -1.602 0.000 0.252 230 V C 2.071 177.800 176.094 -0.608 0.000 1.063 230 V CA 2.341 63.882 62.300 -1.266 0.000 1.032 230 V CB -0.598 30.606 31.823 -1.032 0.000 0.645 230 V HN 0.511 nan 8.190 nan 0.000 0.446 231 D N -0.219 119.953 120.400 -0.381 0.000 2.263 231 D HA -0.116 3.563 4.640 -1.602 0.000 0.208 231 D C 1.567 177.768 176.300 -0.165 0.000 0.971 231 D CA 1.321 55.188 54.000 -0.222 0.000 0.867 231 D CB -0.280 40.427 40.800 -0.155 0.000 0.929 231 D HN 0.556 nan 8.370 nan 0.000 0.492 232 D N -0.847 119.446 120.400 -0.179 0.000 2.389 232 D HA 0.126 3.805 4.640 -1.602 0.000 0.206 232 D C 0.696 176.942 176.300 -0.091 0.000 1.055 232 D CA 0.263 54.204 54.000 -0.099 0.000 0.856 232 D CB 0.635 41.395 40.800 -0.067 0.000 0.957 232 D HN 0.209 nan 8.370 nan 0.000 0.509 233 M N 0.805 120.318 119.600 -0.145 0.000 2.518 233 M HA 0.394 3.913 4.480 -1.602 0.000 0.300 233 M C -2.677 173.611 176.300 -0.020 0.000 1.175 233 M CA -2.003 53.255 55.300 -0.071 0.000 0.890 233 M CB 2.958 35.520 32.600 -0.063 0.000 1.710 233 M HN -0.365 nan 8.290 nan 0.000 0.453 234 P HA 0.237 nan 4.420 nan 0.000 0.274 234 P C -2.367 175.035 177.300 0.171 0.000 1.231 234 P CA -1.077 62.069 63.100 0.075 0.000 0.790 234 P CB -0.086 31.652 31.700 0.062 0.000 0.951 235 P HA -0.331 nan 4.420 nan 0.000 0.219 235 P C 1.456 178.872 177.300 0.193 0.000 1.159 235 P CA 2.917 66.178 63.100 0.267 0.000 0.944 235 P CB -0.522 31.278 31.700 0.166 0.000 0.792 236 A N -1.343 121.548 122.820 0.119 0.000 1.933 236 A HA -0.163 3.196 4.320 -1.602 0.000 0.218 236 A C 2.347 179.997 177.584 0.111 0.000 1.175 236 A CA 2.012 54.099 52.037 0.082 0.000 0.628 236 A CB -1.577 17.460 19.000 0.061 0.000 0.814 236 A HN 0.092 nan 8.150 nan 0.000 0.444 237 V N -2.073 117.930 119.914 0.149 0.000 2.379 237 V HA -0.192 2.967 4.120 -1.602 0.000 0.245 237 V C 2.169 178.415 176.094 0.253 0.000 1.044 237 V CA 1.586 64.000 62.300 0.190 0.000 1.036 237 V CB -0.884 31.025 31.823 0.143 0.000 0.664 237 V HN 0.883 nan 8.190 nan 0.000 0.453 238 W N 1.647 122.950 121.300 0.006 0.000 2.335 238 W HA -0.220 3.477 4.660 -1.605 0.000 0.311 238 W C 2.477 179.015 176.519 0.031 0.000 1.213 238 W CA 2.098 59.433 57.345 -0.016 0.000 1.274 238 W CB -0.521 28.923 29.460 -0.027 0.000 1.148 238 W HN 0.446 nan 8.180 nan 0.000 0.498 239 E N -0.638 119.499 120.200 -0.105 0.000 2.058 239 E HA -0.161 3.228 4.350 -1.602 0.000 0.194 239 E C 2.325 178.863 176.600 -0.103 0.000 0.997 239 E CA 1.883 58.123 56.400 -0.267 0.000 0.801 239 E CB -0.958 28.622 29.700 -0.200 0.000 0.746 239 E HN 0.279 nan 8.360 nan 0.000 0.450 240 G N -0.508 108.304 108.800 0.019 0.000 2.422 240 G HA2 -0.274 2.725 3.960 -1.602 0.000 0.218 240 G HA3 -0.274 2.725 3.960 -1.602 0.000 0.218 240 G C 1.155 176.080 174.900 0.042 0.000 1.146 240 G CA 1.243 46.365 45.100 0.037 0.000 0.769 240 G HN 0.318 nan 8.290 nan 0.000 0.547 241 H N 0.381 119.446 119.070 -0.007 0.000 2.333 241 H HA 0.000 3.594 4.556 -1.603 0.000 0.302 241 H C 2.688 177.947 175.328 -0.114 0.000 1.075 241 H CA 1.601 57.637 56.048 -0.020 0.000 1.348 241 H CB -0.108 29.682 29.762 0.047 0.000 1.393 241 H HN 0.440 nan 8.280 nan 0.000 0.509 242 R N 0.601 121.138 120.500 0.061 0.000 2.159 242 R HA -0.115 3.264 4.340 -1.602 0.000 0.237 242 R C 2.001 178.233 176.300 -0.114 0.000 1.131 242 R CA 1.689 57.757 56.100 -0.054 0.000 0.982 242 R CB -0.555 29.715 30.300 -0.050 0.000 0.868 242 R HN 0.358 nan 8.270 nan 0.000 0.453 243 S N 0.100 115.736 115.700 -0.107 0.000 2.507 243 S HA 0.026 3.535 4.470 -1.602 0.000 0.235 243 S C 1.284 175.831 174.600 -0.089 0.000 0.988 243 S CA 0.349 58.493 58.200 -0.094 0.000 0.944 243 S CB 0.150 63.303 63.200 -0.078 0.000 0.762 243 S HN 0.286 nan 8.310 nan 0.000 0.526 244 K N 1.194 121.514 120.400 -0.133 0.000 2.404 244 K HA 0.306 3.665 4.320 -1.602 0.000 0.194 244 K C -0.075 176.442 176.600 -0.138 0.000 1.023 244 K CA -0.001 56.227 56.287 -0.099 0.000 1.094 244 K CB 0.255 32.710 32.500 -0.075 0.000 0.841 244 K HN 0.312 nan 8.250 nan 0.000 0.523 245 V N 3.757 123.538 119.914 -0.222 0.000 2.470 245 V HA 0.024 3.183 4.120 -1.602 0.000 0.276 245 V C -1.480 174.577 176.094 -0.061 0.000 1.040 245 V CA -0.981 61.221 62.300 -0.163 0.000 1.008 245 V CB 1.043 32.759 31.823 -0.178 0.000 0.990 245 V HN 0.012 nan 8.190 nan 0.000 0.477 246 P HA -0.108 nan 4.420 nan 0.000 0.215 246 P C 0.370 177.609 177.300 -0.102 0.000 1.157 246 P CA 0.669 63.746 63.100 -0.038 0.000 0.868 246 P CB 0.181 31.872 31.700 -0.015 0.000 0.788 247 L N -0.204 120.909 121.223 -0.183 0.000 2.283 247 L HA 0.168 3.547 4.340 -1.602 0.000 0.287 247 L C -0.151 176.480 176.870 -0.397 0.000 1.073 247 L CA -0.221 54.361 54.840 -0.431 0.000 0.822 247 L CB -1.135 40.560 42.059 -0.606 0.000 1.186 247 L HN 0.148 nan 8.230 nan 0.000 0.436 248 Y N 2.117 122.408 120.300 -0.015 0.000 4.894 248 Y HA -0.356 3.229 4.550 -1.608 0.000 0.270 248 Y C 1.164 177.042 175.900 -0.037 0.000 0.930 248 Y CA 0.624 58.711 58.100 -0.022 0.000 1.814 248 Y CB -2.375 36.076 38.460 -0.015 0.000 1.235 248 Y HN 0.714 nan 8.280 nan 0.000 0.480 249 Q N -0.446 119.387 119.800 0.055 0.000 2.453 249 Q HA -0.225 3.154 4.340 -1.602 0.000 0.294 249 Q C 0.250 176.242 176.000 -0.014 0.000 1.295 249 Q CA 1.799 57.599 55.803 -0.005 0.000 0.853 249 Q CB -1.155 27.571 28.738 -0.020 0.000 1.193 249 Q HN 0.841 nan 8.270 nan 0.000 0.461 250 R N -1.468 119.048 120.500 0.026 0.000 2.734 250 R HA 0.638 4.017 4.340 -1.602 0.000 0.271 250 R C -1.369 174.969 176.300 0.063 0.000 1.021 250 R CA -0.976 55.142 56.100 0.030 0.000 0.893 250 R CB 1.045 31.379 30.300 0.057 0.000 1.244 250 R HN -0.013 nan 8.270 nan 0.000 0.464 251 D N 0.936 121.398 120.400 0.104 0.000 2.358 251 D HA 0.108 3.787 4.640 -1.602 0.000 0.244 251 D C -0.034 176.336 176.300 0.117 0.000 1.163 251 D CA -0.404 53.663 54.000 0.113 0.000 0.945 251 D CB 1.112 42.015 40.800 0.171 0.000 1.152 251 D HN 0.611 nan 8.370 nan 0.000 0.451 252 S N -0.138 115.617 115.700 0.091 0.000 2.645 252 S HA 0.391 3.900 4.470 -1.602 0.000 0.266 252 S C 0.402 175.041 174.600 0.065 0.000 1.258 252 S CA -0.627 57.625 58.200 0.087 0.000 0.990 252 S CB 0.664 63.908 63.200 0.073 0.000 0.967 252 S HN 0.680 nan 8.310 nan 0.000 0.556 253 S N 0.689 116.419 115.700 0.050 0.000 2.681 253 S HA 0.634 4.143 4.470 -1.602 0.000 0.270 253 S C 1.258 175.871 174.600 0.022 0.000 1.209 253 S CA -0.443 57.775 58.200 0.031 0.000 0.988 253 S CB 0.594 63.806 63.200 0.020 0.000 1.006 253 S HN 1.300 nan 8.310 nan 0.000 0.558 254 A N 0.791 123.617 122.820 0.011 0.000 1.929 254 A HA 0.289 3.648 4.320 -1.602 0.000 0.216 254 A C 2.308 179.901 177.584 0.015 0.000 1.176 254 A CA 1.350 53.392 52.037 0.008 0.000 0.628 254 A CB -1.576 17.424 19.000 0.000 0.000 0.816 254 A HN 1.290 nan 8.150 nan 0.000 0.444 255 A N -0.112 122.717 122.820 0.016 0.000 1.969 255 A HA -0.131 3.228 4.320 -1.602 0.000 0.218 255 A C 1.825 179.425 177.584 0.027 0.000 1.169 255 A CA 1.528 53.577 52.037 0.021 0.000 0.635 255 A CB -0.457 18.553 19.000 0.017 0.000 0.810 255 A HN 0.616 nan 8.150 nan 0.000 0.445 256 E N -0.592 119.626 120.200 0.030 0.000 2.204 256 E HA -0.101 3.288 4.350 -1.602 0.000 0.195 256 E C 1.773 178.398 176.600 0.042 0.000 0.990 256 E CA 1.143 57.567 56.400 0.041 0.000 0.821 256 E CB -0.074 29.660 29.700 0.056 0.000 0.750 256 E HN 0.459 nan 8.360 nan 0.000 0.477 257 V N 0.416 120.351 119.914 0.036 0.000 2.374 257 V HA -0.177 2.982 4.120 -1.602 0.000 0.241 257 V C 2.360 178.474 176.094 0.034 0.000 1.034 257 V CA 1.584 63.905 62.300 0.034 0.000 1.037 257 V CB -0.127 31.711 31.823 0.025 0.000 0.682 257 V HN 0.332 nan 8.190 nan 0.000 0.463 258 S N 0.056 115.774 115.700 0.029 0.000 2.399 258 S HA -0.256 3.253 4.470 -1.602 0.000 0.231 258 S C 1.587 176.212 174.600 0.042 0.000 1.022 258 S CA 1.690 59.907 58.200 0.028 0.000 0.983 258 S CB -0.569 62.644 63.200 0.021 0.000 0.803 258 S HN 0.556 nan 8.310 nan 0.000 0.480 259 D N 1.333 121.761 120.400 0.048 0.000 2.218 259 D HA -0.009 3.670 4.640 -1.602 0.000 0.204 259 D C 1.989 178.348 176.300 0.098 0.000 0.976 259 D CA 0.827 54.867 54.000 0.066 0.000 0.853 259 D CB -0.270 40.561 40.800 0.051 0.000 0.939 259 D HN 0.403 nan 8.370 nan 0.000 0.481 260 V N 0.273 120.238 119.914 0.085 0.000 2.488 260 V HA -0.144 3.015 4.120 -1.602 0.000 0.246 260 V C 2.633 178.807 176.094 0.134 0.000 1.046 260 V CA 0.686 63.059 62.300 0.122 0.000 1.053 260 V CB -0.332 31.540 31.823 0.081 0.000 0.679 260 V HN 0.039 nan 8.190 nan 0.000 0.458 261 V N 0.028 119.986 119.914 0.074 0.000 2.332 261 V HA -0.254 2.905 4.120 -1.602 0.000 0.248 261 V C 2.337 178.451 176.094 0.033 0.000 1.055 261 V CA 1.974 64.298 62.300 0.039 0.000 1.038 261 V CB -0.564 31.263 31.823 0.007 0.000 0.651 261 V HN 0.395 nan 8.190 nan 0.000 0.450 262 I N -0.647 119.953 120.570 0.050 0.000 2.226 262 I HA -0.216 2.993 4.170 -1.602 0.000 0.245 262 I C 2.144 178.310 176.117 0.081 0.000 1.100 262 I CA 1.493 62.820 61.300 0.045 0.000 1.374 262 I CB -0.774 37.264 38.000 0.064 0.000 1.057 262 I HN 0.339 nan 8.210 nan 0.000 0.413 263 F N 0.822 120.783 119.950 0.018 0.000 2.134 263 F HA -0.189 4.353 4.527 0.025 0.000 0.299 263 F C 2.193 178.010 175.800 0.027 0.000 1.097 263 F CA 1.636 59.652 58.000 0.026 0.000 1.264 263 F CB -0.403 38.611 39.000 0.024 0.000 1.001 263 F HN -0.053 nan 8.300 nan 0.000 0.479 264 L N -0.803 120.384 121.223 -0.060 0.000 2.191 264 L HA -0.253 3.126 4.340 -1.602 0.000 0.212 264 L C 2.315 179.082 176.870 -0.171 0.000 1.103 264 L CA 0.837 55.583 54.840 -0.156 0.000 0.769 264 L CB -0.907 41.152 42.059 0.000 0.000 0.908 264 L HN 0.274 nan 8.230 nan 0.000 0.438 265 C N -0.667 118.562 119.300 -0.118 0.000 2.539 265 C HA 0.020 3.519 4.460 -1.602 0.000 0.268 265 C C 1.922 176.876 174.990 -0.060 0.000 1.395 265 C CA -0.150 58.825 59.018 -0.070 0.000 1.757 265 C CB -0.977 26.723 27.740 -0.068 0.000 1.851 265 C HN 0.570 nan 8.230 nan 0.000 0.545 266 S N 1.336 116.946 115.700 -0.151 0.000 2.593 266 S HA 0.139 3.648 4.470 -1.602 0.000 0.269 266 S C 1.167 175.672 174.600 -0.158 0.000 1.334 266 S CA 0.361 58.481 58.200 -0.133 0.000 1.015 266 S CB 0.841 63.946 63.200 -0.159 0.000 0.912 266 S HN 0.567 nan 8.310 nan 0.000 0.541 267 S N 1.377 117.025 115.700 -0.087 0.000 2.447 267 S HA -0.064 3.445 4.470 -1.602 0.000 0.233 267 S C 1.393 175.951 174.600 -0.071 0.000 1.006 267 S CA 0.598 58.760 58.200 -0.063 0.000 0.957 267 S CB -0.514 62.664 63.200 -0.037 0.000 0.773 267 S HN 0.787 nan 8.310 nan 0.000 0.507 268 K N 1.348 121.685 120.400 -0.106 0.000 2.283 268 K HA 0.171 3.530 4.320 -1.602 0.000 0.202 268 K C 1.587 178.116 176.600 -0.118 0.000 1.048 268 K CA 0.912 57.167 56.287 -0.053 0.000 0.948 268 K CB -0.214 32.333 32.500 0.079 0.000 0.742 268 K HN 0.502 nan 8.250 nan 0.000 0.458 269 A N 1.739 124.361 122.820 -0.329 0.000 2.415 269 A HA 0.006 3.365 4.320 -1.602 0.000 0.248 269 A C 1.442 178.980 177.584 -0.076 0.000 1.299 269 A CA -0.177 51.699 52.037 -0.268 0.000 0.899 269 A CB -0.299 18.352 19.000 -0.581 0.000 0.997 269 A HN 0.264 nan 8.150 nan 0.000 0.506 270 K N -1.401 118.987 120.400 -0.020 0.000 2.519 270 K HA -0.138 3.221 4.320 -1.602 0.000 0.196 270 K C 0.880 177.546 176.600 0.109 0.000 1.041 270 K CA 1.255 57.564 56.287 0.036 0.000 0.954 270 K CB -0.310 32.213 32.500 0.038 0.000 0.774 270 K HN 0.450 nan 8.250 nan 0.000 0.480 271 Y N 1.401 121.700 120.300 -0.002 0.000 2.467 271 Y HA 0.360 3.942 4.550 -1.613 0.000 0.250 271 Y C -0.041 175.869 175.900 0.016 0.000 1.155 271 Y CA -0.968 57.139 58.100 0.013 0.000 1.249 271 Y CB 0.526 38.998 38.460 0.020 0.000 1.146 271 Y HN -0.100 nan 8.280 nan 0.000 0.524 272 I N 1.049 121.642 120.570 0.039 0.000 2.312 272 I HA 0.259 3.468 4.170 -1.602 0.000 0.291 272 I C 0.141 176.233 176.117 -0.042 0.000 1.031 272 I CA -0.057 61.248 61.300 0.008 0.000 1.293 272 I CB 1.169 39.199 38.000 0.050 0.000 1.403 272 I HN -0.051 nan 8.210 nan 0.000 0.484 273 T N 3.471 117.984 114.554 -0.069 0.000 2.894 273 T HA 0.549 3.938 4.350 -1.602 0.000 0.309 273 T C 0.441 175.112 174.700 -0.047 0.000 1.208 273 T CA 0.294 62.358 62.100 -0.060 0.000 1.016 273 T CB 1.565 70.388 68.868 -0.076 0.000 1.192 273 T HN 0.932 nan 8.240 nan 0.000 0.491 274 G N 2.094 110.873 108.800 -0.034 0.000 2.153 274 G HA2 -0.205 2.794 3.960 -1.602 0.000 0.252 274 G HA3 -0.205 2.794 3.960 -1.602 0.000 0.252 274 G C 0.230 175.120 174.900 -0.015 0.000 0.994 274 G CA 0.973 46.058 45.100 -0.026 0.000 0.698 274 G HN 1.423 nan 8.290 nan 0.000 0.521 275 T N -2.664 111.885 114.554 -0.009 0.000 2.918 275 T HA 0.629 4.018 4.350 -1.602 0.000 0.286 275 T C -0.080 174.623 174.700 0.006 0.000 1.026 275 T CA -0.345 61.757 62.100 0.003 0.000 1.031 275 T CB 2.522 71.400 68.868 0.016 0.000 1.046 275 T HN 0.625 nan 8.240 nan 0.000 0.479 276 C N 2.998 122.303 119.300 0.008 0.000 2.319 276 C HA 0.667 4.166 4.460 -1.602 0.000 0.323 276 C C -0.045 174.956 174.990 0.017 0.000 1.277 276 C CA -0.721 58.301 59.018 0.008 0.000 1.517 276 C CB 0.384 28.125 27.740 0.000 0.000 2.206 276 C HN 0.825 nan 8.230 nan 0.000 0.486 277 V N 4.915 124.844 119.914 0.026 0.000 2.370 277 V HA 0.276 3.435 4.120 -1.602 0.000 0.279 277 V C 0.240 176.350 176.094 0.028 0.000 1.029 277 V CA -0.473 61.846 62.300 0.033 0.000 0.870 277 V CB 1.037 32.891 31.823 0.051 0.000 0.984 277 V HN 0.777 nan 8.190 nan 0.000 0.451 278 K N 3.275 123.689 120.400 0.023 0.000 2.270 278 K HA 0.463 3.822 4.320 -1.602 0.000 0.276 278 K C -0.601 176.016 176.600 0.029 0.000 1.023 278 K CA -0.257 56.044 56.287 0.024 0.000 0.955 278 K CB 1.338 33.850 32.500 0.020 0.000 0.975 278 K HN 0.463 nan 8.250 nan 0.000 0.471 279 V N 3.974 123.910 119.914 0.036 0.000 2.320 279 V HA 0.044 3.203 4.120 -1.602 0.000 0.257 279 V C -0.435 175.690 176.094 0.051 0.000 0.996 279 V CA -0.484 61.840 62.300 0.040 0.000 0.928 279 V CB 0.406 32.254 31.823 0.041 0.000 1.169 279 V HN 0.901 nan 8.190 nan 0.000 0.475 280 D N 1.167 121.599 120.400 0.053 0.000 2.540 280 D HA 0.165 3.844 4.640 -1.602 0.000 0.229 280 D C 1.399 177.745 176.300 0.077 0.000 1.250 280 D CA 0.347 54.396 54.000 0.083 0.000 0.817 280 D CB 0.707 41.569 40.800 0.103 0.000 1.060 280 D HN 0.569 nan 8.370 nan 0.000 0.508 281 G N 0.580 109.397 108.800 0.027 0.000 2.233 281 G HA2 -0.140 2.859 3.960 -1.602 0.000 0.270 281 G HA3 -0.140 2.859 3.960 -1.602 0.000 0.270 281 G C 1.260 176.146 174.900 -0.023 0.000 1.011 281 G CA 0.725 45.804 45.100 -0.035 0.000 0.762 281 G HN 1.449 nan 8.290 nan 0.000 0.511 282 G N -1.919 106.893 108.800 0.020 0.000 2.143 282 G HA2 -0.294 2.705 3.960 -1.602 0.000 0.249 282 G HA3 -0.294 2.705 3.960 -1.602 0.000 0.249 282 G C 0.872 175.836 174.900 0.106 0.000 0.981 282 G CA 1.152 46.272 45.100 0.032 0.000 0.665 282 G HN 1.417 nan 8.290 nan 0.000 0.528 283 Y N 2.484 122.771 120.300 -0.022 0.000 2.274 283 Y HA -0.120 3.467 4.550 -1.605 0.000 0.290 283 Y C 2.761 178.656 175.900 -0.009 0.000 1.145 283 Y CA 2.054 60.147 58.100 -0.012 0.000 1.203 283 Y CB -0.485 37.976 38.460 0.001 0.000 0.984 283 Y HN 0.618 nan 8.280 nan 0.000 0.533 284 S N -0.741 114.934 115.700 -0.043 0.000 2.507 284 S HA -0.110 3.399 4.470 -1.602 0.000 0.235 284 S C 1.712 176.260 174.600 -0.087 0.000 0.988 284 S CA 1.085 59.210 58.200 -0.125 0.000 0.944 284 S CB -0.846 62.315 63.200 -0.067 0.000 0.762 284 S HN 0.492 nan 8.310 nan 0.000 0.526 285 L N 2.063 123.264 121.223 -0.037 0.000 2.558 285 L HA 0.143 3.522 4.340 -1.602 0.000 0.225 285 L C 1.417 178.272 176.870 -0.025 0.000 1.128 285 L CA 0.313 55.138 54.840 -0.025 0.000 0.868 285 L CB -0.836 41.220 42.059 -0.005 0.000 1.006 285 L HN 0.446 nan 8.230 nan 0.000 0.454 286 T N -0.679 113.852 114.554 -0.038 0.000 2.874 286 T HA 0.535 3.924 4.350 -1.602 0.000 0.281 286 T C 0.049 174.719 174.700 -0.050 0.000 0.994 286 T CA -0.773 61.316 62.100 -0.017 0.000 1.015 286 T CB 1.603 70.501 68.868 0.049 0.000 1.028 286 T HN 0.306 nan 8.240 nan 0.000 0.523 287 R N 0.088 120.574 120.500 -0.023 0.000 2.837 287 R HA 0.796 4.175 4.340 -1.602 0.000 0.271 287 R C -0.292 176.001 176.300 -0.012 0.000 0.993 287 R CA -1.272 54.812 56.100 -0.027 0.000 0.931 287 R CB 1.309 31.597 30.300 -0.020 0.000 1.206 287 R HN 0.781 nan 8.270 nan 0.000 0.474 288 A N 0.000 122.812 122.820 -0.013 0.000 2.254 288 A HA 0.000 3.359 4.320 -1.602 0.000 0.244 288 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 288 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486