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 1w0c_1_D DATA FIRST_RESID 5 DATA SEQUENCE TVPVALVTGA AKRLGRSIAE GLHAEGYAVC LHYHRSAAEA NALSATLNAR DATA SEQUENCE RPNSAITVQA DLSNVATAPX XXXXXXAPVT LFTRCAELVA ACYTHWGRCD DATA SEQUENCE VLVNNASSFY PTPLLRXXXX XXXXXXXXRE AMETATADLF GSNAIAPYFL DATA SEQUENCE IKAFAHRVAG TPAKHRGTNY SIINMVDAMT NQPLLGYTIY TMAKGALEGL DATA SEQUENCE TRSAALELAP LQIRVNGVGP GLSVLVXXXX XXXXXGHRSK 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 0.000 174.617 174.700 -0.138 0.000 1.109 5 T CA 0.000 62.044 62.100 -0.094 0.000 1.349 5 T CB 0.000 68.810 68.868 -0.097 0.000 0.612 6 V N 3.365 123.186 119.914 -0.154 0.000 2.448 6 V HA 0.615 4.734 4.120 -0.001 0.000 0.295 6 V C -2.195 173.739 176.094 -0.267 0.000 1.025 6 V CA -2.048 60.114 62.300 -0.231 0.000 0.859 6 V CB 1.404 33.082 31.823 -0.241 0.000 0.988 6 V HN 0.706 nan 8.190 nan 0.000 0.431 7 P HA 0.360 nan 4.420 nan 0.000 0.278 7 P C -0.878 176.310 177.300 -0.187 0.000 1.238 7 P CA -0.193 62.710 63.100 -0.329 0.000 0.794 7 P CB 1.679 32.997 31.700 -0.637 0.000 0.955 8 V N 1.917 121.818 119.914 -0.022 0.000 2.495 8 V HA 0.650 4.769 4.120 -0.001 0.000 0.298 8 V C 0.204 176.388 176.094 0.151 0.000 1.031 8 V CA -0.717 61.563 62.300 -0.033 0.000 0.871 8 V CB 1.518 33.274 31.823 -0.111 0.000 0.988 8 V HN 0.791 nan 8.190 nan 0.000 0.432 9 A N 4.628 127.501 122.820 0.089 0.000 2.342 9 A HA 0.861 5.181 4.320 -0.001 0.000 0.323 9 A C -1.180 176.462 177.584 0.096 0.000 1.125 9 A CA -0.554 51.506 52.037 0.038 0.000 0.785 9 A CB 1.365 20.267 19.000 -0.163 0.000 1.221 9 A HN 0.809 nan 8.150 nan 0.000 0.463 10 L N 3.458 124.762 121.223 0.135 0.000 2.272 10 L HA 0.682 5.022 4.340 -0.001 0.000 0.289 10 L C -1.043 175.884 176.870 0.096 0.000 1.032 10 L CA -0.173 54.759 54.840 0.153 0.000 0.810 10 L CB 1.438 43.615 42.059 0.197 0.000 1.205 10 L HN 0.369 nan 8.230 nan 0.000 0.422 11 V N 4.113 124.091 119.914 0.108 0.000 2.376 11 V HA 0.453 4.573 4.120 -0.001 0.000 0.287 11 V C 0.308 176.489 176.094 0.144 0.000 1.015 11 V CA -0.430 61.922 62.300 0.087 0.000 0.834 11 V CB 1.569 33.434 31.823 0.070 0.000 1.001 11 V HN 0.890 nan 8.190 nan 0.000 0.428 12 T N 0.773 115.391 114.554 0.107 0.000 2.904 12 T HA 0.520 4.869 4.350 -0.001 0.000 0.290 12 T C 1.114 175.969 174.700 0.259 0.000 1.018 12 T CA 0.344 62.542 62.100 0.163 0.000 1.075 12 T CB 1.350 70.169 68.868 -0.082 0.000 0.986 12 T HN 1.900 nan 8.240 nan 0.000 0.523 13 G N 0.793 109.873 108.800 0.465 0.000 2.323 13 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.292 13 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.292 13 G C 0.802 175.813 174.900 0.184 0.000 1.040 13 G CA 0.108 45.375 45.100 0.278 0.000 0.942 13 G HN 1.507 nan 8.290 nan 0.000 0.506 14 A N -0.937 121.997 122.820 0.189 0.000 2.208 14 A HA 0.591 4.911 4.320 -0.001 0.000 0.209 14 A C 2.546 180.181 177.584 0.084 0.000 1.161 14 A CA 1.537 53.649 52.037 0.126 0.000 0.782 14 A CB -0.243 18.838 19.000 0.134 0.000 0.816 14 A HN 1.736 nan 8.150 nan 0.000 0.477 15 A N 0.318 123.188 122.820 0.084 0.000 1.930 15 A HA 0.094 4.413 4.320 -0.001 0.000 0.217 15 A C 1.222 178.817 177.584 0.019 0.000 1.175 15 A CA 1.455 53.512 52.037 0.032 0.000 0.627 15 A CB -0.087 18.922 19.000 0.014 0.000 0.815 15 A HN 0.634 nan 8.150 nan 0.000 0.443 16 K N -3.409 117.012 120.400 0.036 0.000 2.283 16 K HA 0.708 5.028 4.320 -0.001 0.000 0.257 16 K C 0.183 176.800 176.600 0.029 0.000 1.066 16 K CA -1.043 55.258 56.287 0.025 0.000 0.891 16 K CB 1.267 33.780 32.500 0.021 0.000 1.438 16 K HN 0.092 nan 8.250 nan 0.000 0.464 17 R N -0.671 119.841 120.500 0.020 0.000 3.793 17 R HA -0.296 4.043 4.340 -0.001 0.000 0.464 17 R C 1.521 177.831 176.300 0.017 0.000 0.241 17 R CA 1.771 57.881 56.100 0.017 0.000 1.464 17 R CB -1.908 28.404 30.300 0.019 0.000 0.954 17 R HN 0.586 nan 8.270 nan 0.000 0.583 18 L N -0.011 121.222 121.223 0.017 0.000 2.027 18 L HA -0.089 4.250 4.340 -0.001 0.000 0.206 18 L C 2.616 179.500 176.870 0.024 0.000 1.074 18 L CA 1.871 56.720 54.840 0.016 0.000 0.745 18 L CB -0.983 41.081 42.059 0.009 0.000 0.898 18 L HN 0.857 nan 8.230 nan 0.000 0.433 19 G N 0.483 109.305 108.800 0.036 0.000 2.469 19 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.219 19 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.219 19 G C 1.692 176.618 174.900 0.043 0.000 1.150 19 G CA 1.172 46.301 45.100 0.048 0.000 0.763 19 G HN 0.289 nan 8.290 nan 0.000 0.561 20 R N 0.596 121.117 120.500 0.035 0.000 2.082 20 R HA -0.069 4.271 4.340 -0.001 0.000 0.234 20 R C 2.653 178.964 176.300 0.019 0.000 1.136 20 R CA 2.268 58.382 56.100 0.023 0.000 0.935 20 R CB -1.084 29.224 30.300 0.014 0.000 0.842 20 R HN 0.232 nan 8.270 nan 0.000 0.430 21 S N -0.459 115.251 115.700 0.017 0.000 2.370 21 S HA -0.088 4.382 4.470 -0.001 0.000 0.226 21 S C 1.876 176.488 174.600 0.020 0.000 1.033 21 S CA 1.557 59.767 58.200 0.017 0.000 1.011 21 S CB -0.297 62.911 63.200 0.014 0.000 0.852 21 S HN 0.410 nan 8.310 nan 0.000 0.457 22 I N 1.246 121.826 120.570 0.017 0.000 2.179 22 I HA -0.172 3.997 4.170 -0.001 0.000 0.242 22 I C 2.707 178.828 176.117 0.006 0.000 1.088 22 I CA 1.109 62.413 61.300 0.006 0.000 1.357 22 I CB -0.504 37.497 38.000 0.000 0.000 1.051 22 I HN 0.335 nan 8.210 nan 0.000 0.409 23 A N 0.454 123.286 122.820 0.020 0.000 1.883 23 A HA -0.249 4.070 4.320 -0.001 0.000 0.217 23 A C 2.213 179.830 177.584 0.057 0.000 1.186 23 A CA 1.877 53.934 52.037 0.034 0.000 0.624 23 A CB -0.641 18.383 19.000 0.040 0.000 0.822 23 A HN 0.445 nan 8.150 nan 0.000 0.444 24 E N -0.818 119.406 120.200 0.041 0.000 2.051 24 E HA -0.105 4.244 4.350 -0.001 0.000 0.192 24 E C 2.182 178.841 176.600 0.098 0.000 0.991 24 E CA 0.803 57.236 56.400 0.055 0.000 0.799 24 E CB -0.391 29.324 29.700 0.025 0.000 0.748 24 E HN 0.609 nan 8.360 nan 0.000 0.449 25 G N 1.164 110.003 108.800 0.065 0.000 2.421 25 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.216 25 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.216 25 G C 1.578 176.526 174.900 0.080 0.000 1.171 25 G CA 0.505 45.643 45.100 0.064 0.000 0.775 25 G HN 0.081 nan 8.290 nan 0.000 0.543 26 L N -0.534 120.716 121.223 0.046 0.000 2.046 26 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 26 L C 2.686 179.674 176.870 0.197 0.000 1.077 26 L CA 1.315 56.169 54.840 0.023 0.000 0.747 26 L CB -0.504 41.437 42.059 -0.198 0.000 0.896 26 L HN 0.324 nan 8.230 nan 0.000 0.432 27 H N 0.298 119.412 119.070 0.074 0.000 2.352 27 H HA -0.171 4.385 4.556 -0.001 0.000 0.299 27 H C 2.051 177.418 175.328 0.065 0.000 1.097 27 H CA 1.611 57.702 56.048 0.071 0.000 1.311 27 H CB 0.341 30.127 29.762 0.040 0.000 1.377 27 H HN 0.348 nan 8.280 nan 0.000 0.504 28 A N 0.854 123.765 122.820 0.151 0.000 2.067 28 A HA -0.094 4.225 4.320 -0.001 0.000 0.219 28 A C 1.997 179.601 177.584 0.034 0.000 1.158 28 A CA 1.188 53.276 52.037 0.086 0.000 0.661 28 A CB -0.072 18.987 19.000 0.098 0.000 0.801 28 A HN 0.381 nan 8.150 nan 0.000 0.452 29 E N -1.321 118.923 120.200 0.072 0.000 2.479 29 E HA 0.211 4.560 4.350 -0.001 0.000 0.193 29 E C 1.135 177.710 176.600 -0.042 0.000 1.049 29 E CA 0.652 57.091 56.400 0.065 0.000 0.870 29 E CB 0.074 29.881 29.700 0.179 0.000 0.944 29 E HN 0.762 nan 8.360 nan 0.000 0.492 30 G N 0.785 109.522 108.800 -0.106 0.000 2.163 30 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.213 30 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.213 30 G C -0.125 174.600 174.900 -0.293 0.000 0.991 30 G CA -0.361 44.599 45.100 -0.233 0.000 0.653 30 G HN 0.213 nan 8.290 nan 0.000 0.518 31 Y N 1.288 121.460 120.300 -0.214 0.000 2.411 31 Y HA 0.498 5.048 4.550 -0.001 0.000 0.333 31 Y C 1.083 176.815 175.900 -0.281 0.000 1.186 31 Y CA 0.442 58.414 58.100 -0.214 0.000 1.381 31 Y CB 1.052 39.435 38.460 -0.128 0.000 1.273 31 Y HN 0.442 nan 8.280 nan 0.000 0.546 32 A N 3.200 125.856 122.820 -0.273 0.000 2.366 32 A HA 0.554 4.874 4.320 -0.001 0.000 0.272 32 A C -0.867 176.476 177.584 -0.402 0.000 1.135 32 A CA -0.502 51.201 52.037 -0.555 0.000 0.804 32 A CB 0.078 18.225 19.000 -1.421 0.000 1.064 32 A HN 0.528 nan 8.150 nan 0.000 0.499 33 V N 2.540 122.365 119.914 -0.149 0.000 2.409 33 V HA 0.239 4.359 4.120 -0.001 0.000 0.291 33 V C -0.074 176.167 176.094 0.244 0.000 1.020 33 V CA -0.698 61.638 62.300 0.059 0.000 0.848 33 V CB 1.277 33.173 31.823 0.120 0.000 0.990 33 V HN 1.002 nan 8.190 nan 0.000 0.430 34 C N 7.739 127.213 119.300 0.291 0.000 2.227 34 C HA 0.523 4.982 4.460 -0.001 0.000 0.333 34 C C 0.274 175.402 174.990 0.229 0.000 1.145 34 C CA -0.667 58.550 59.018 0.332 0.000 1.643 34 C CB -1.600 26.350 27.740 0.348 0.000 2.185 34 C HN 0.782 nan 8.230 nan 0.000 0.497 35 L N 8.006 129.354 121.223 0.208 0.000 2.295 35 L HA 0.321 4.661 4.340 -0.001 0.000 0.288 35 L C 0.977 177.996 176.870 0.249 0.000 1.079 35 L CA 0.052 55.008 54.840 0.194 0.000 0.830 35 L CB -0.168 41.977 42.059 0.144 0.000 1.200 35 L HN 0.706 nan 8.230 nan 0.000 0.438 36 H N 4.791 123.958 119.070 0.162 0.000 2.562 36 H HA 0.336 4.892 4.556 -0.001 0.000 0.352 36 H C -1.270 174.195 175.328 0.228 0.000 1.125 36 H CA -0.234 55.900 56.048 0.142 0.000 1.379 36 H CB 1.323 31.132 29.762 0.079 0.000 1.464 36 H HN 0.580 nan 8.280 nan 0.000 0.563 37 Y N 1.620 121.403 120.300 -0.862 0.000 2.670 37 Y HA 0.262 4.812 4.550 -0.001 0.000 0.334 37 Y C 0.042 175.620 175.900 -0.536 0.000 1.185 37 Y CA -0.891 56.878 58.100 -0.552 0.000 1.053 37 Y CB 1.148 39.495 38.460 -0.188 0.000 1.298 37 Y HN 0.703 nan 8.280 nan 0.000 0.459 38 H N 0.506 119.482 119.070 -0.157 0.000 2.249 38 H HA 0.374 4.930 4.556 -0.001 0.000 0.261 38 H C 0.919 176.316 175.328 0.115 0.000 0.976 38 H CA 0.195 56.193 56.048 -0.084 0.000 1.322 38 H CB 0.757 30.553 29.762 0.055 0.000 1.418 38 H HN 0.728 nan 8.280 nan 0.000 0.561 39 R N 0.392 120.876 120.500 -0.026 0.000 2.146 39 R HA 0.188 4.527 4.340 -0.001 0.000 0.206 39 R C 0.969 177.311 176.300 0.070 0.000 1.049 39 R CA 0.311 56.367 56.100 -0.073 0.000 1.029 39 R CB 0.108 30.328 30.300 -0.134 0.000 0.949 39 R HN 0.010 nan 8.270 nan 0.000 0.471 40 S N 2.178 117.937 115.700 0.097 0.000 4.053 40 S HA 0.186 4.656 4.470 -0.001 0.000 0.184 40 S C 1.192 175.638 174.600 -0.258 0.000 1.324 40 S CA 0.025 58.210 58.200 -0.025 0.000 0.956 40 S CB 0.394 63.597 63.200 0.005 0.000 1.503 40 S HN 0.336 nan 8.310 nan 0.000 0.440 41 A N 2.344 124.978 122.820 -0.311 0.000 1.877 41 A HA -0.022 4.298 4.320 -0.001 0.000 0.216 41 A C 2.362 179.691 177.584 -0.426 0.000 1.186 41 A CA 1.609 53.267 52.037 -0.632 0.000 0.620 41 A CB -0.998 17.865 19.000 -0.227 0.000 0.822 41 A HN 0.698 nan 8.150 nan 0.000 0.443 42 A N -0.139 122.546 122.820 -0.224 0.000 1.883 42 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 42 A C 1.887 179.382 177.584 -0.149 0.000 1.186 42 A CA 2.021 53.967 52.037 -0.151 0.000 0.624 42 A CB -0.567 18.378 19.000 -0.092 0.000 0.822 42 A HN 0.525 nan 8.150 nan 0.000 0.444 43 E N 0.076 120.190 120.200 -0.142 0.000 2.150 43 E HA 0.067 4.417 4.350 -0.001 0.000 0.193 43 E C 2.162 178.686 176.600 -0.127 0.000 0.985 43 E CA 1.135 57.471 56.400 -0.105 0.000 0.814 43 E CB -0.419 29.240 29.700 -0.068 0.000 0.752 43 E HN 0.586 nan 8.360 nan 0.000 0.466 44 A N 1.444 124.134 122.820 -0.216 0.000 1.855 44 A HA -0.190 4.129 4.320 -0.001 0.000 0.215 44 A C 1.853 179.338 177.584 -0.165 0.000 1.191 44 A CA 1.531 53.442 52.037 -0.211 0.000 0.613 44 A CB -0.498 18.258 19.000 -0.408 0.000 0.829 44 A HN 0.142 nan 8.150 nan 0.000 0.442 45 N N 0.618 119.190 118.700 -0.214 0.000 2.166 45 N HA -0.114 4.625 4.740 -0.001 0.000 0.186 45 N C 1.861 177.321 175.510 -0.082 0.000 1.019 45 N CA 1.512 54.486 53.050 -0.127 0.000 0.856 45 N CB -0.590 37.819 38.487 -0.130 0.000 0.993 45 N HN 0.481 nan 8.380 nan 0.000 0.426 46 A N 1.155 123.923 122.820 -0.087 0.000 1.902 46 A HA -0.098 4.222 4.320 -0.001 0.000 0.217 46 A C 2.251 179.803 177.584 -0.053 0.000 1.181 46 A CA 1.010 53.010 52.037 -0.061 0.000 0.623 46 A CB -0.688 18.277 19.000 -0.058 0.000 0.818 46 A HN 0.240 nan 8.150 nan 0.000 0.443 47 L N -0.342 120.847 121.223 -0.058 0.000 2.056 47 L HA -0.071 4.269 4.340 -0.001 0.000 0.207 47 L C 2.549 179.385 176.870 -0.056 0.000 1.078 47 L CA 2.574 57.382 54.840 -0.053 0.000 0.749 47 L CB -0.810 41.222 42.059 -0.043 0.000 0.901 47 L HN 0.323 nan 8.230 nan 0.000 0.433 48 S N -0.739 114.938 115.700 -0.039 0.000 2.383 48 S HA -0.197 4.272 4.470 -0.001 0.000 0.229 48 S C 2.156 176.746 174.600 -0.017 0.000 1.030 48 S CA 1.278 59.468 58.200 -0.017 0.000 1.002 48 S CB -0.487 62.715 63.200 0.004 0.000 0.829 48 S HN 0.678 nan 8.310 nan 0.000 0.467 49 A N 0.435 123.241 122.820 -0.023 0.000 1.902 49 A HA -0.073 4.247 4.320 -0.001 0.000 0.217 49 A C 2.380 179.951 177.584 -0.021 0.000 1.181 49 A CA 2.295 54.324 52.037 -0.014 0.000 0.623 49 A CB -1.602 17.387 19.000 -0.018 0.000 0.818 49 A HN 0.574 nan 8.150 nan 0.000 0.443 50 T N 0.711 115.241 114.554 -0.041 0.000 2.652 50 T HA -0.136 4.214 4.350 -0.001 0.000 0.267 50 T C 1.832 176.481 174.700 -0.084 0.000 1.039 50 T CA 1.658 63.727 62.100 -0.053 0.000 1.153 50 T CB -0.476 68.355 68.868 -0.062 0.000 0.863 50 T HN 0.391 nan 8.240 nan 0.000 0.428 51 L N 1.095 122.218 121.223 -0.167 0.000 2.046 51 L HA -0.114 4.226 4.340 -0.001 0.000 0.208 51 L C 2.560 179.400 176.870 -0.049 0.000 1.077 51 L CA 1.072 55.701 54.840 -0.351 0.000 0.747 51 L CB -0.714 40.997 42.059 -0.579 0.000 0.896 51 L HN 0.234 nan 8.230 nan 0.000 0.432 52 N N 0.387 119.099 118.700 0.020 0.000 2.244 52 N HA -0.109 4.630 4.740 -0.001 0.000 0.183 52 N C 1.881 177.436 175.510 0.075 0.000 1.016 52 N CA 1.388 54.492 53.050 0.090 0.000 0.866 52 N CB -0.113 38.424 38.487 0.083 0.000 0.980 52 N HN 0.315 nan 8.380 nan 0.000 0.430 53 A N 1.426 124.271 122.820 0.041 0.000 1.930 53 A HA -0.063 4.257 4.320 -0.001 0.000 0.217 53 A C 2.248 179.865 177.584 0.054 0.000 1.175 53 A CA 0.922 52.982 52.037 0.039 0.000 0.627 53 A CB -0.203 18.808 19.000 0.019 0.000 0.815 53 A HN 0.194 nan 8.150 nan 0.000 0.443 54 R N -1.561 118.982 120.500 0.072 0.000 2.093 54 R HA 0.079 4.419 4.340 -0.001 0.000 0.224 54 R C 0.778 177.152 176.300 0.123 0.000 1.101 54 R CA 0.909 57.071 56.100 0.102 0.000 0.979 54 R CB 0.055 30.442 30.300 0.145 0.000 0.877 54 R HN 0.379 nan 8.270 nan 0.000 0.441 55 R N 0.843 121.442 120.500 0.164 0.000 2.531 55 R HA 0.269 4.608 4.340 -0.001 0.000 0.293 55 R C -2.882 173.510 176.300 0.152 0.000 1.124 55 R CA -1.902 54.281 56.100 0.139 0.000 0.945 55 R CB 1.924 32.291 30.300 0.113 0.000 1.195 55 R HN -0.164 nan 8.270 nan 0.000 0.433 56 P HA 0.028 nan 4.420 nan 0.000 0.266 56 P C -0.707 176.700 177.300 0.178 0.000 1.195 56 P CA 0.266 63.441 63.100 0.126 0.000 0.768 56 P CB 0.509 32.265 31.700 0.093 0.000 0.838 57 N N 1.413 120.248 118.700 0.224 0.000 2.738 57 N HA -0.185 4.555 4.740 -0.001 0.000 0.249 57 N C -0.050 175.765 175.510 0.508 0.000 1.047 57 N CA 1.172 54.441 53.050 0.365 0.000 0.707 57 N CB -1.514 37.185 38.487 0.353 0.000 0.937 57 N HN 0.341 nan 8.380 nan 0.000 0.545 58 S N -2.069 113.868 115.700 0.395 0.000 2.629 58 S HA 0.689 5.159 4.470 -0.001 0.000 0.236 58 S C 0.203 175.014 174.600 0.353 0.000 1.010 58 S CA 0.191 58.571 58.200 0.301 0.000 0.981 58 S CB 0.870 64.233 63.200 0.272 0.000 0.919 58 S HN 0.888 nan 8.310 nan 0.000 0.514 59 A N 1.410 124.511 122.820 0.469 0.000 2.532 59 A HA 0.715 5.034 4.320 -0.001 0.000 0.296 59 A C -0.770 176.972 177.584 0.264 0.000 1.058 59 A CA -0.963 51.290 52.037 0.360 0.000 0.729 59 A CB 0.730 19.826 19.000 0.160 0.000 1.285 59 A HN 0.825 nan 8.150 nan 0.000 0.396 60 I N -0.747 119.956 120.570 0.223 0.000 3.206 60 I HA 0.978 5.148 4.170 -0.001 0.000 0.313 60 I C -0.151 176.011 176.117 0.076 0.000 1.103 60 I CA -0.807 60.483 61.300 -0.017 0.000 0.985 60 I CB 2.534 40.322 38.000 -0.353 0.000 1.240 60 I HN 0.654 nan 8.210 nan 0.000 0.464 61 T N 0.587 115.180 114.554 0.065 0.000 2.886 61 T HA 0.808 5.158 4.350 -0.001 0.000 0.292 61 T C -0.717 174.090 174.700 0.178 0.000 1.012 61 T CA -0.576 61.625 62.100 0.169 0.000 0.982 61 T CB 1.614 70.591 68.868 0.183 0.000 1.018 61 T HN 0.609 nan 8.240 nan 0.000 0.451 62 V N 2.061 122.076 119.914 0.168 0.000 2.962 62 V HA 0.665 4.785 4.120 -0.001 0.000 0.313 62 V C -0.622 175.312 176.094 -0.267 0.000 1.099 62 V CA -1.031 61.292 62.300 0.038 0.000 0.971 62 V CB 1.960 33.812 31.823 0.048 0.000 1.028 62 V HN 0.989 nan 8.190 nan 0.000 0.430 63 Q N 1.506 121.057 119.800 -0.416 0.000 2.312 63 Q HA 0.817 5.157 4.340 -0.001 0.000 0.263 63 Q C -0.987 174.854 176.000 -0.264 0.000 0.995 63 Q CA -0.480 54.838 55.803 -0.809 0.000 0.853 63 Q CB 2.005 30.311 28.738 -0.721 0.000 1.300 63 Q HN 1.133 nan 8.270 nan 0.000 0.448 64 A N 3.295 126.028 122.820 -0.145 0.000 2.547 64 A HA 0.281 4.601 4.320 -0.001 0.000 0.298 64 A C -1.556 176.139 177.584 0.184 0.000 1.062 64 A CA -0.744 51.364 52.037 0.119 0.000 0.748 64 A CB 1.268 20.380 19.000 0.187 0.000 1.288 64 A HN 0.670 nan 8.150 nan 0.000 0.396 65 D N 2.144 122.582 120.400 0.063 0.000 2.339 65 D HA 0.355 4.994 4.640 -0.001 0.000 0.256 65 D C 0.586 176.825 176.300 -0.100 0.000 1.214 65 D CA 0.034 53.904 54.000 -0.216 0.000 0.877 65 D CB 0.670 41.425 40.800 -0.074 0.000 1.111 65 D HN 0.418 nan 8.370 nan 0.000 0.478 66 L N 2.369 123.517 121.223 -0.124 0.000 2.607 66 L HA 0.090 4.430 4.340 -0.001 0.000 0.228 66 L C 1.219 178.097 176.870 0.014 0.000 1.123 66 L CA -0.178 54.646 54.840 -0.027 0.000 0.890 66 L CB -0.049 41.991 42.059 -0.032 0.000 1.103 66 L HN 0.274 nan 8.230 nan 0.000 0.468 67 S N 0.865 116.555 115.700 -0.017 0.000 2.558 67 S HA -0.079 4.391 4.470 -0.001 0.000 0.288 67 S C 0.770 175.421 174.600 0.085 0.000 1.318 67 S CA -0.360 57.869 58.200 0.047 0.000 1.056 67 S CB 0.305 63.531 63.200 0.043 0.000 0.853 67 S HN 0.294 nan 8.310 nan 0.000 0.505 68 N N 3.285 122.055 118.700 0.118 0.000 3.127 68 N HA 0.127 4.867 4.740 -0.001 0.000 0.317 68 N C -0.615 174.957 175.510 0.103 0.000 1.242 68 N CA -0.106 53.025 53.050 0.135 0.000 1.203 68 N CB -0.857 37.717 38.487 0.145 0.000 1.462 68 N HN 0.479 nan 8.380 nan 0.000 0.546 69 V N -1.472 118.493 119.914 0.086 0.000 2.876 69 V HA 0.889 5.008 4.120 -0.001 0.000 0.312 69 V C 0.192 176.320 176.094 0.056 0.000 1.085 69 V CA -1.580 60.761 62.300 0.068 0.000 0.945 69 V CB 1.166 33.027 31.823 0.063 0.000 1.017 69 V HN 0.241 nan 8.190 nan 0.000 0.428 70 A N 2.731 125.578 122.820 0.046 0.000 2.371 70 A HA 0.755 5.074 4.320 -0.001 0.000 0.257 70 A C 0.738 178.343 177.584 0.034 0.000 1.089 70 A CA 0.392 52.450 52.037 0.034 0.000 0.794 70 A CB 0.265 19.281 19.000 0.026 0.000 1.029 70 A HN 1.317 nan 8.150 nan 0.000 0.488 71 T N 0.114 114.686 114.554 0.029 0.000 3.123 71 T HA 0.748 5.098 4.350 -0.001 0.000 0.266 71 T C 0.360 175.074 174.700 0.025 0.000 1.170 71 T CA 0.097 62.216 62.100 0.032 0.000 0.978 71 T CB 0.171 69.059 68.868 0.034 0.000 2.402 71 T HN 1.634 nan 8.240 nan 0.000 0.525 72 A N 1.328 124.162 122.820 0.022 0.000 2.498 72 A HA 0.770 5.089 4.320 -0.001 0.000 0.298 72 A C -2.474 175.118 177.584 0.013 0.000 1.075 72 A CA -1.505 50.542 52.037 0.017 0.000 0.714 72 A CB 0.170 19.180 19.000 0.018 0.000 1.299 72 A HN 0.726 nan 8.150 nan 0.000 0.407 82 P HA 0.364 nan 4.420 nan 0.000 0.271 82 P C -0.335 176.969 177.300 0.007 0.000 1.244 82 P CA -0.259 62.847 63.100 0.010 0.000 0.793 82 P CB 0.620 32.328 31.700 0.014 0.000 0.984 83 V N 0.847 120.766 119.914 0.007 0.000 2.370 83 V HA 0.246 4.365 4.120 -0.001 0.000 0.279 83 V C 0.747 176.843 176.094 0.003 0.000 1.029 83 V CA -0.516 61.784 62.300 0.000 0.000 0.870 83 V CB 0.754 32.574 31.823 -0.005 0.000 0.984 83 V HN 0.757 nan 8.190 nan 0.000 0.451 84 T N 2.422 116.976 114.554 0.000 0.000 2.813 84 T HA 0.207 4.557 4.350 -0.001 0.000 0.297 84 T C 1.105 175.799 174.700 -0.010 0.000 1.036 84 T CA -0.335 61.767 62.100 0.004 0.000 1.044 84 T CB 0.846 69.715 68.868 0.001 0.000 0.993 84 T HN 0.375 nan 8.240 nan 0.000 0.535 85 L N 1.044 122.277 121.223 0.017 0.000 2.079 85 L HA 0.071 4.410 4.340 -0.001 0.000 0.210 85 L C 2.041 178.880 176.870 -0.052 0.000 1.081 85 L CA 1.631 56.498 54.840 0.044 0.000 0.752 85 L CB -1.389 40.778 42.059 0.181 0.000 0.896 85 L HN 0.815 nan 8.230 nan 0.000 0.433 86 F N -0.092 119.582 119.950 -0.459 0.000 2.134 86 F HA -0.199 4.328 4.527 -0.001 0.000 0.299 86 F C 2.221 177.833 175.800 -0.313 0.000 1.097 86 F CA 2.117 59.673 58.000 -0.740 0.000 1.264 86 F CB -0.819 37.505 39.000 -1.126 0.000 1.001 86 F HN 0.078 nan 8.300 nan 0.000 0.479 87 T N 1.191 115.550 114.554 -0.325 0.000 2.674 87 T HA -0.187 4.162 4.350 -0.001 0.000 0.265 87 T C 2.061 176.605 174.700 -0.261 0.000 1.039 87 T CA 1.744 63.657 62.100 -0.311 0.000 1.150 87 T CB -0.327 68.472 68.868 -0.114 0.000 0.864 87 T HN 0.262 nan 8.240 nan 0.000 0.427 88 R N 0.182 120.590 120.500 -0.154 0.000 2.103 88 R HA -0.097 4.243 4.340 -0.001 0.000 0.242 88 R C 2.763 178.998 176.300 -0.109 0.000 1.142 88 R CA 1.482 57.525 56.100 -0.094 0.000 0.960 88 R CB -0.947 29.331 30.300 -0.037 0.000 0.858 88 R HN 0.403 nan 8.270 nan 0.000 0.439 89 C N -0.057 119.155 119.300 -0.146 0.000 2.446 89 C HA 0.002 4.462 4.460 -0.001 0.000 0.277 89 C C 2.976 177.864 174.990 -0.171 0.000 1.275 89 C CA 0.606 59.558 59.018 -0.110 0.000 1.727 89 C CB -0.927 26.807 27.740 -0.009 0.000 2.010 89 C HN 0.591 nan 8.230 nan 0.000 0.486 90 A N 0.584 123.178 122.820 -0.376 0.000 1.908 90 A HA -0.240 4.079 4.320 -0.001 0.000 0.218 90 A C 1.981 179.460 177.584 -0.175 0.000 1.181 90 A CA 1.848 53.668 52.037 -0.362 0.000 0.627 90 A CB -0.591 18.041 19.000 -0.614 0.000 0.818 90 A HN 0.727 nan 8.150 nan 0.000 0.445 91 E N -0.394 119.717 120.200 -0.149 0.000 2.208 91 E HA -0.060 4.290 4.350 -0.001 0.000 0.193 91 E C 1.900 178.495 176.600 -0.008 0.000 0.988 91 E CA 0.439 56.799 56.400 -0.066 0.000 0.828 91 E CB -0.165 29.498 29.700 -0.062 0.000 0.763 91 E HN 0.569 nan 8.360 nan 0.000 0.478 92 L N 0.441 121.662 121.223 -0.004 0.000 1.994 92 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 92 L C 2.435 179.365 176.870 0.101 0.000 1.071 92 L CA 1.193 56.063 54.840 0.050 0.000 0.745 92 L CB -0.511 41.566 42.059 0.030 0.000 0.892 92 L HN 0.117 nan 8.230 nan 0.000 0.431 93 V N 0.099 120.073 119.914 0.100 0.000 2.343 93 V HA -0.267 3.853 4.120 -0.001 0.000 0.247 93 V C 2.779 179.014 176.094 0.235 0.000 1.051 93 V CA 1.658 64.070 62.300 0.187 0.000 1.036 93 V CB -0.909 31.013 31.823 0.165 0.000 0.654 93 V HN 0.491 nan 8.190 nan 0.000 0.451 94 A N 0.182 123.078 122.820 0.127 0.000 1.948 94 A HA -0.195 4.124 4.320 -0.001 0.000 0.220 94 A C 2.430 180.118 177.584 0.173 0.000 1.177 94 A CA 2.190 54.306 52.037 0.130 0.000 0.636 94 A CB -0.818 18.200 19.000 0.030 0.000 0.815 94 A HN 0.611 nan 8.150 nan 0.000 0.449 95 A N -1.185 121.713 122.820 0.129 0.000 1.978 95 A HA -0.193 4.126 4.320 -0.001 0.000 0.220 95 A C 2.266 179.934 177.584 0.139 0.000 1.170 95 A CA 1.765 53.864 52.037 0.104 0.000 0.636 95 A CB -1.188 17.857 19.000 0.075 0.000 0.810 95 A HN 0.624 nan 8.150 nan 0.000 0.448 96 C N -2.587 116.846 119.300 0.222 0.000 2.466 96 C HA -0.012 4.448 4.460 -0.001 0.000 0.278 96 C C 2.451 177.564 174.990 0.205 0.000 1.288 96 C CA 0.792 59.976 59.018 0.276 0.000 1.722 96 C CB -1.531 26.368 27.740 0.265 0.000 2.017 96 C HN 0.714 nan 8.230 nan 0.000 0.488 97 Y N 1.136 121.524 120.300 0.146 0.000 2.220 97 Y HA -0.161 4.388 4.550 -0.001 0.000 0.291 97 Y C 2.832 178.779 175.900 0.079 0.000 1.129 97 Y CA 1.974 60.140 58.100 0.111 0.000 1.161 97 Y CB -1.044 37.454 38.460 0.063 0.000 0.997 97 Y HN 0.230 nan 8.280 nan 0.000 0.522 98 T N -1.487 113.186 114.554 0.198 0.000 2.665 98 T HA -0.287 4.062 4.350 -0.001 0.000 0.268 98 T C 1.563 176.269 174.700 0.009 0.000 1.035 98 T CA 2.201 64.353 62.100 0.087 0.000 1.151 98 T CB -0.448 68.458 68.868 0.063 0.000 0.862 98 T HN 0.472 nan 8.240 nan 0.000 0.438 99 H N -1.594 117.400 119.070 -0.126 0.000 2.415 99 H HA 0.064 4.619 4.556 -0.001 0.000 0.297 99 H C 1.340 176.440 175.328 -0.380 0.000 1.048 99 H CA 1.105 56.931 56.048 -0.369 0.000 1.365 99 H CB 0.238 29.570 29.762 -0.716 0.000 1.421 99 H HN 0.323 nan 8.280 nan 0.000 0.533 100 W N -0.897 120.465 121.300 0.103 0.000 2.725 100 W HA 0.369 5.029 4.660 -0.001 0.000 0.336 100 W C 1.059 177.550 176.519 -0.047 0.000 1.012 100 W CA 0.756 58.118 57.345 0.029 0.000 1.566 100 W CB 0.375 29.869 29.460 0.057 0.000 1.068 100 W HN 0.437 nan 8.180 nan 0.000 0.546 101 G N 2.407 111.281 108.800 0.125 0.000 2.148 101 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.254 101 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.254 101 G C 0.263 175.079 174.900 -0.139 0.000 0.981 101 G CA 0.754 45.888 45.100 0.056 0.000 0.670 101 G HN 0.356 nan 8.290 nan 0.000 0.528 102 R N -2.415 117.851 120.500 -0.389 0.000 2.733 102 R HA 0.714 5.054 4.340 -0.001 0.000 0.272 102 R C -1.565 174.305 176.300 -0.717 0.000 1.029 102 R CA -0.488 55.198 56.100 -0.689 0.000 0.888 102 R CB 1.030 31.197 30.300 -0.222 0.000 1.251 102 R HN 0.634 nan 8.270 nan 0.000 0.464 103 C N 1.693 120.669 119.300 -0.540 0.000 2.789 103 C HA 0.370 4.830 4.460 -0.001 0.000 0.367 103 C C -0.116 174.952 174.990 0.130 0.000 1.062 103 C CA -0.412 58.547 59.018 -0.098 0.000 1.297 103 C CB 0.805 28.559 27.740 0.023 0.000 1.794 103 C HN 0.953 nan 8.230 nan 0.000 0.474 104 D N 2.008 122.556 120.400 0.246 0.000 2.324 104 D HA 0.130 4.769 4.640 -0.001 0.000 0.212 104 D C 0.292 176.939 176.300 0.579 0.000 0.984 104 D CA 0.947 55.148 54.000 0.336 0.000 0.885 104 D CB 0.837 41.697 40.800 0.100 0.000 0.996 104 D HN 0.367 nan 8.370 nan 0.000 0.505 105 V N 1.793 121.970 119.914 0.438 0.000 2.656 105 V HA 0.339 4.458 4.120 -0.001 0.000 0.307 105 V C -0.950 175.252 176.094 0.181 0.000 1.051 105 V CA -0.901 61.533 62.300 0.225 0.000 0.893 105 V CB 2.765 34.559 31.823 -0.048 0.000 0.999 105 V HN -0.029 nan 8.190 nan 0.000 0.426 106 L N 6.109 127.289 121.223 -0.071 0.000 2.362 106 L HA 0.801 5.140 4.340 -0.001 0.000 0.275 106 L C -0.892 175.903 176.870 -0.124 0.000 0.998 106 L CA -0.154 54.625 54.840 -0.101 0.000 0.820 106 L CB 2.056 43.941 42.059 -0.290 0.000 1.270 106 L HN 0.405 nan 8.230 nan 0.000 0.415 107 V N 5.058 124.936 119.914 -0.060 0.000 2.326 107 V HA 0.431 4.551 4.120 -0.001 0.000 0.281 107 V C -0.254 175.821 176.094 -0.033 0.000 1.015 107 V CA -0.698 61.569 62.300 -0.054 0.000 0.823 107 V CB 1.119 32.918 31.823 -0.041 0.000 1.009 107 V HN 0.731 nan 8.190 nan 0.000 0.436 108 N N 3.937 122.609 118.700 -0.045 0.000 2.508 108 N HA 0.076 4.816 4.740 -0.001 0.000 0.253 108 N C 0.758 176.262 175.510 -0.011 0.000 1.145 108 N CA 0.177 53.209 53.050 -0.031 0.000 0.973 108 N CB 0.726 39.189 38.487 -0.039 0.000 1.305 108 N HN 0.779 nan 8.380 nan 0.000 0.506 109 N N 1.179 119.886 118.700 0.012 0.000 2.460 109 N HA 0.061 4.800 4.740 -0.001 0.000 0.193 109 N C 0.150 175.694 175.510 0.057 0.000 1.080 109 N CA -0.203 52.866 53.050 0.031 0.000 0.869 109 N CB 0.330 38.842 38.487 0.041 0.000 1.201 109 N HN 0.364 nan 8.380 nan 0.000 0.457 110 A N 0.289 123.154 122.820 0.075 0.000 2.511 110 A HA 0.443 4.763 4.320 -0.001 0.000 0.242 110 A C -0.031 177.609 177.584 0.092 0.000 1.069 110 A CA 0.313 52.418 52.037 0.113 0.000 0.763 110 A CB -0.049 19.037 19.000 0.145 0.000 1.001 110 A HN 0.300 nan 8.150 nan 0.000 0.498 111 S N 1.472 117.246 115.700 0.122 0.000 2.590 111 S HA 0.493 4.963 4.470 -0.001 0.000 0.286 111 S C -0.444 174.266 174.600 0.182 0.000 1.147 111 S CA -0.056 58.224 58.200 0.134 0.000 0.963 111 S CB 0.483 63.764 63.200 0.135 0.000 1.124 111 S HN 1.731 nan 8.310 nan 0.000 0.458 112 S N 3.502 119.308 115.700 0.177 0.000 2.586 112 S HA 0.808 5.277 4.470 -0.001 0.000 0.274 112 S C -0.690 174.018 174.600 0.180 0.000 1.281 112 S CA -0.574 57.746 58.200 0.200 0.000 1.035 112 S CB 0.934 64.253 63.200 0.199 0.000 0.962 112 S HN 1.142 nan 8.310 nan 0.000 0.512 113 F N 3.306 123.231 119.950 -0.042 0.000 3.051 113 F HA 0.558 5.084 4.527 -0.001 0.000 0.363 113 F C -1.784 174.042 175.800 0.043 0.000 1.257 113 F CA -0.770 57.148 58.000 -0.136 0.000 1.126 113 F CB 0.657 39.544 39.000 -0.189 0.000 1.476 113 F HN 0.803 nan 8.300 nan 0.000 0.576 114 Y N 3.128 123.241 120.300 -0.312 0.000 2.677 114 Y HA 0.771 5.321 4.550 -0.001 0.000 0.334 114 Y C -3.283 172.247 175.900 -0.616 0.000 1.196 114 Y CA -3.347 54.517 58.100 -0.393 0.000 1.059 114 Y CB 0.350 38.697 38.460 -0.188 0.000 1.315 114 Y HN 0.233 nan 8.280 nan 0.000 0.455 115 P HA 0.194 nan 4.420 nan 0.000 0.268 115 P C -0.339 176.778 177.300 -0.305 0.000 1.204 115 P CA 0.036 62.617 63.100 -0.865 0.000 0.768 115 P CB 0.646 31.970 31.700 -0.625 0.000 0.842 116 T N 0.390 114.785 114.554 -0.264 0.000 3.327 116 T HA 0.446 4.795 4.350 -0.001 0.000 0.373 116 T C -2.707 171.949 174.700 -0.073 0.000 1.589 116 T CA -2.419 59.627 62.100 -0.089 0.000 1.497 116 T CB -0.141 68.714 68.868 -0.021 0.000 1.032 116 T HN 0.066 nan 8.240 nan 0.000 0.640 117 P HA 0.288 nan 4.420 nan 0.000 0.269 117 P C 0.690 177.982 177.300 -0.013 0.000 1.209 117 P CA -0.586 62.487 63.100 -0.045 0.000 0.776 117 P CB 0.914 32.586 31.700 -0.047 0.000 0.876 118 L N 1.033 122.257 121.223 0.002 0.000 2.270 118 L HA 0.098 4.438 4.340 -0.001 0.000 0.210 118 L C 0.746 177.620 176.870 0.007 0.000 1.104 118 L CA 0.808 55.654 54.840 0.010 0.000 0.804 118 L CB -0.241 41.828 42.059 0.018 0.000 0.937 118 L HN 0.285 nan 8.230 nan 0.000 0.450 119 L N -1.176 120.049 121.223 0.004 0.000 2.341 119 L HA 0.472 4.811 4.340 -0.001 0.000 0.267 119 L C -0.063 176.806 176.870 -0.001 0.000 1.009 119 L CA -0.736 54.106 54.840 0.004 0.000 0.819 119 L CB 1.972 44.035 42.059 0.007 0.000 1.323 119 L HN -0.076 nan 8.230 nan 0.000 0.425 134 E N -0.090 120.119 120.200 0.015 0.000 2.357 134 E HA 0.274 4.624 4.350 -0.001 0.000 0.202 134 E C 0.974 177.588 176.600 0.023 0.000 0.855 134 E CA 0.677 57.088 56.400 0.018 0.000 1.048 134 E CB 0.295 30.001 29.700 0.011 0.000 1.037 134 E HN 0.167 nan 8.360 nan 0.000 0.499 135 A N 1.144 123.974 122.820 0.016 0.000 2.261 135 A HA 0.090 4.409 4.320 -0.001 0.000 0.208 135 A C 1.628 179.235 177.584 0.039 0.000 1.223 135 A CA 0.367 52.413 52.037 0.015 0.000 0.833 135 A CB -0.197 18.796 19.000 -0.012 0.000 0.830 135 A HN 0.317 nan 8.150 nan 0.000 0.483 136 M N -1.338 118.289 119.600 0.045 0.000 2.338 136 M HA 0.074 4.554 4.480 -0.001 0.000 0.276 136 M C 1.203 177.545 176.300 0.069 0.000 1.057 136 M CA 0.462 55.799 55.300 0.062 0.000 1.079 136 M CB -0.000 32.626 32.600 0.043 0.000 1.547 136 M HN 0.476 nan 8.290 nan 0.000 0.549 137 E N 0.249 120.482 120.200 0.056 0.000 2.023 137 E HA -0.179 4.171 4.350 -0.001 0.000 0.196 137 E C 1.725 178.374 176.600 0.081 0.000 1.003 137 E CA 2.286 58.720 56.400 0.057 0.000 0.809 137 E CB -0.689 29.037 29.700 0.044 0.000 0.755 137 E HN 0.538 nan 8.360 nan 0.000 0.449 138 T N -0.746 113.859 114.554 0.084 0.000 2.985 138 T HA 0.170 4.519 4.350 -0.001 0.000 0.266 138 T C 2.115 176.912 174.700 0.162 0.000 1.076 138 T CA 0.931 63.094 62.100 0.106 0.000 1.135 138 T CB -0.044 68.874 68.868 0.084 0.000 0.890 138 T HN 0.174 nan 8.240 nan 0.000 0.480 139 A N 1.961 124.891 122.820 0.184 0.000 1.877 139 A HA -0.049 4.270 4.320 -0.001 0.000 0.216 139 A C 2.625 180.335 177.584 0.210 0.000 1.186 139 A CA 2.153 54.360 52.037 0.283 0.000 0.620 139 A CB -1.566 17.605 19.000 0.285 0.000 0.822 139 A HN 0.519 nan 8.150 nan 0.000 0.443 140 T N 0.191 114.854 114.554 0.182 0.000 2.720 140 T HA -0.039 4.311 4.350 -0.001 0.000 0.268 140 T C 2.136 176.980 174.700 0.241 0.000 1.037 140 T CA 1.680 63.914 62.100 0.223 0.000 1.144 140 T CB -0.369 68.590 68.868 0.152 0.000 0.864 140 T HN 0.595 nan 8.240 nan 0.000 0.444 141 A N 1.011 123.935 122.820 0.172 0.000 1.930 141 A HA -0.031 4.289 4.320 -0.001 0.000 0.215 141 A C 2.093 179.775 177.584 0.163 0.000 1.176 141 A CA 1.643 53.773 52.037 0.155 0.000 0.632 141 A CB -0.521 18.547 19.000 0.115 0.000 0.819 141 A HN 0.453 nan 8.150 nan 0.000 0.445 142 D N 0.013 120.513 120.400 0.167 0.000 2.085 142 D HA -0.070 4.570 4.640 -0.001 0.000 0.199 142 D C 1.878 178.245 176.300 0.113 0.000 0.981 142 D CA 1.249 55.344 54.000 0.158 0.000 0.834 142 D CB -0.215 40.730 40.800 0.242 0.000 0.992 142 D HN 0.344 nan 8.370 nan 0.000 0.457 143 L N -0.745 120.516 121.223 0.064 0.000 2.056 143 L HA -0.089 4.251 4.340 -0.001 0.000 0.207 143 L C 2.379 179.192 176.870 -0.095 0.000 1.078 143 L CA 0.729 55.530 54.840 -0.065 0.000 0.749 143 L CB -0.457 41.493 42.059 -0.182 0.000 0.901 143 L HN 0.045 nan 8.230 nan 0.000 0.433 144 F N 0.243 120.199 119.950 0.010 0.000 2.234 144 F HA -0.068 4.458 4.527 -0.001 0.000 0.299 144 F C 2.397 178.201 175.800 0.007 0.000 1.087 144 F CA 1.295 59.293 58.000 -0.003 0.000 1.340 144 F CB -0.921 38.075 39.000 -0.007 0.000 1.031 144 F HN -0.005 nan 8.300 nan 0.000 0.500 145 G N -0.388 108.534 108.800 0.203 0.000 2.484 145 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.215 145 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.215 145 G C 1.833 176.790 174.900 0.094 0.000 1.219 145 G CA 1.244 46.432 45.100 0.147 0.000 0.791 145 G HN 0.420 nan 8.290 nan 0.000 0.550 146 S N 0.904 116.645 115.700 0.068 0.000 2.356 146 S HA -0.130 4.340 4.470 -0.001 0.000 0.223 146 S C 2.038 176.654 174.600 0.027 0.000 1.032 146 S CA 1.545 59.774 58.200 0.048 0.000 1.005 146 S CB -0.430 62.811 63.200 0.067 0.000 0.867 146 S HN 0.364 nan 8.310 nan 0.000 0.449 147 N N 1.414 120.113 118.700 -0.002 0.000 2.376 147 N HA 0.271 5.010 4.740 -0.001 0.000 0.177 147 N C 1.428 176.906 175.510 -0.052 0.000 1.024 147 N CA 1.150 54.168 53.050 -0.053 0.000 0.893 147 N CB 0.126 38.526 38.487 -0.145 0.000 0.980 147 N HN 0.650 nan 8.380 nan 0.000 0.439 148 A N -0.021 122.798 122.820 -0.002 0.000 1.773 148 A HA 0.217 4.537 4.320 -0.001 0.000 0.210 148 A C 1.696 179.305 177.584 0.041 0.000 1.775 148 A CA -0.132 51.922 52.037 0.028 0.000 1.157 148 A CB 0.067 19.118 19.000 0.086 0.000 1.119 148 A HN -0.052 nan 8.150 nan 0.000 0.501 149 I N 1.209 121.819 120.570 0.067 0.000 2.202 149 I HA -0.126 4.044 4.170 -0.001 0.000 0.242 149 I C 2.918 179.044 176.117 0.014 0.000 1.091 149 I CA 1.759 63.052 61.300 -0.012 0.000 1.368 149 I CB -1.713 36.325 38.000 0.064 0.000 1.058 149 I HN 0.345 nan 8.210 nan 0.000 0.410 150 A N 1.792 124.685 122.820 0.121 0.000 1.865 150 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 150 A C 0.264 177.911 177.584 0.106 0.000 1.191 150 A CA 1.780 53.916 52.037 0.165 0.000 0.623 150 A CB -2.103 16.955 19.000 0.097 0.000 0.826 150 A HN 0.267 nan 8.150 nan 0.000 0.444 151 P HA -0.243 nan 4.420 nan 0.000 0.216 151 P C 1.513 178.837 177.300 0.039 0.000 1.157 151 P CA 1.698 64.814 63.100 0.026 0.000 0.880 151 P CB -0.245 31.460 31.700 0.010 0.000 0.791 152 Y N -0.748 119.490 120.300 -0.103 0.000 2.145 152 Y HA -0.229 4.321 4.550 -0.000 0.000 0.286 152 Y C 2.050 177.921 175.900 -0.048 0.000 1.145 152 Y CA 1.615 59.624 58.100 -0.151 0.000 1.148 152 Y CB -1.070 37.196 38.460 -0.324 0.000 0.981 152 Y HN -0.190 nan 8.280 nan 0.000 0.507 153 F N -0.110 119.877 119.950 0.061 0.000 2.186 153 F HA -0.162 4.365 4.527 -0.000 0.000 0.299 153 F C 2.260 178.050 175.800 -0.017 0.000 1.090 153 F CA 1.132 59.165 58.000 0.055 0.000 1.307 153 F CB -1.150 38.010 39.000 0.267 0.000 1.019 153 F HN 0.072 nan 8.300 nan 0.000 0.489 154 L N -0.422 120.894 121.223 0.156 0.000 2.012 154 L HA -0.253 4.086 4.340 -0.001 0.000 0.210 154 L C 2.438 179.358 176.870 0.083 0.000 1.073 154 L CA 1.344 56.237 54.840 0.088 0.000 0.748 154 L CB -0.665 41.422 42.059 0.046 0.000 0.891 154 L HN 0.097 nan 8.230 nan 0.000 0.431 155 I N -0.504 120.067 120.570 0.001 0.000 2.179 155 I HA -0.328 3.841 4.170 -0.001 0.000 0.242 155 I C 2.709 178.843 176.117 0.028 0.000 1.088 155 I CA 1.326 62.614 61.300 -0.020 0.000 1.357 155 I CB -0.336 37.612 38.000 -0.087 0.000 1.051 155 I HN 0.257 nan 8.210 nan 0.000 0.409 156 K N 1.079 121.430 120.400 -0.082 0.000 2.009 156 K HA -0.243 4.076 4.320 -0.001 0.000 0.210 156 K C 2.231 178.901 176.600 0.117 0.000 1.049 156 K CA 1.791 58.064 56.287 -0.022 0.000 0.929 156 K CB -0.176 32.292 32.500 -0.054 0.000 0.714 156 K HN 0.310 nan 8.250 nan 0.000 0.440 157 A N 0.913 123.808 122.820 0.124 0.000 1.865 157 A HA -0.219 4.101 4.320 -0.001 0.000 0.217 157 A C 2.025 179.691 177.584 0.136 0.000 1.191 157 A CA 1.670 53.756 52.037 0.083 0.000 0.623 157 A CB -0.992 18.002 19.000 -0.010 0.000 0.826 157 A HN 0.489 nan 8.150 nan 0.000 0.444 158 F N 0.883 120.853 119.950 0.034 0.000 2.087 158 F HA -0.244 4.283 4.527 -0.001 0.000 0.299 158 F C 2.569 178.369 175.800 0.000 0.000 1.100 158 F CA 1.749 59.780 58.000 0.052 0.000 1.226 158 F CB -0.419 38.609 39.000 0.045 0.000 0.983 158 F HN 0.258 nan 8.300 nan 0.000 0.479 159 A N -0.859 122.114 122.820 0.255 0.000 1.898 159 A HA -0.235 4.085 4.320 -0.001 0.000 0.216 159 A C 2.349 179.941 177.584 0.014 0.000 1.181 159 A CA 1.644 53.748 52.037 0.113 0.000 0.620 159 A CB -1.405 17.659 19.000 0.106 0.000 0.819 159 A HN 0.681 nan 8.150 nan 0.000 0.442 160 H N -0.086 118.960 119.070 -0.040 0.000 2.290 160 H HA -0.141 4.414 4.556 -0.001 0.000 0.298 160 H C 2.157 177.397 175.328 -0.147 0.000 1.087 160 H CA 1.938 57.945 56.048 -0.068 0.000 1.291 160 H CB -0.015 29.727 29.762 -0.035 0.000 1.369 160 H HN 0.228 nan 8.280 nan 0.000 0.492 161 R N 0.428 120.820 120.500 -0.181 0.000 2.091 161 R HA -0.092 4.248 4.340 -0.001 0.000 0.238 161 R C 2.709 178.818 176.300 -0.319 0.000 1.136 161 R CA 1.013 56.872 56.100 -0.402 0.000 0.959 161 R CB -1.176 28.715 30.300 -0.683 0.000 0.856 161 R HN 0.275 nan 8.270 nan 0.000 0.437 162 V N 1.181 120.911 119.914 -0.307 0.000 2.270 162 V HA -0.201 3.919 4.120 -0.001 0.000 0.245 162 V C 2.516 178.482 176.094 -0.214 0.000 1.043 162 V CA 1.880 63.985 62.300 -0.325 0.000 1.014 162 V CB -1.015 30.438 31.823 -0.618 0.000 0.645 162 V HN 0.336 nan 8.190 nan 0.000 0.447 163 A N 0.559 123.256 122.820 -0.205 0.000 1.940 163 A HA -0.144 4.176 4.320 -0.001 0.000 0.219 163 A C 2.295 179.771 177.584 -0.180 0.000 1.176 163 A CA 2.033 53.973 52.037 -0.161 0.000 0.631 163 A CB -1.115 17.803 19.000 -0.136 0.000 0.814 163 A HN 0.581 nan 8.150 nan 0.000 0.446 164 G N -1.332 107.301 108.800 -0.279 0.000 2.744 164 G HA2 0.218 4.178 3.960 -0.001 0.000 0.211 164 G HA3 0.218 4.178 3.960 -0.001 0.000 0.211 164 G C 0.585 175.406 174.900 -0.132 0.000 1.143 164 G CA 0.855 45.797 45.100 -0.263 0.000 0.788 164 G HN 0.426 nan 8.290 nan 0.000 0.534 165 T N 2.708 117.212 114.554 -0.082 0.000 2.869 165 T HA 0.403 4.753 4.350 -0.001 0.000 0.295 165 T C -2.508 172.200 174.700 0.014 0.000 0.987 165 T CA -1.054 61.057 62.100 0.019 0.000 1.109 165 T CB 1.823 70.748 68.868 0.094 0.000 0.932 165 T HN -0.096 nan 8.240 nan 0.000 0.518 166 P HA 0.196 nan 4.420 nan 0.000 0.268 166 P C 0.635 177.892 177.300 -0.072 0.000 1.204 166 P CA -0.233 62.853 63.100 -0.023 0.000 0.768 166 P CB 0.383 32.074 31.700 -0.016 0.000 0.842 167 A N 4.821 127.599 122.820 -0.070 0.000 1.940 167 A HA -0.294 4.026 4.320 -0.001 0.000 0.221 167 A C 1.907 179.425 177.584 -0.111 0.000 1.190 167 A CA 1.673 53.676 52.037 -0.055 0.000 0.647 167 A CB -1.002 17.973 19.000 -0.041 0.000 0.821 167 A HN 0.478 nan 8.150 nan 0.000 0.457 168 K N -0.719 119.527 120.400 -0.257 0.000 2.127 168 K HA -0.185 4.134 4.320 -0.001 0.000 0.208 168 K C 1.017 177.404 176.600 -0.356 0.000 1.047 168 K CA 1.679 57.727 56.287 -0.398 0.000 0.927 168 K CB -0.430 31.665 32.500 -0.675 0.000 0.716 168 K HN 0.818 nan 8.250 nan 0.000 0.450 169 H N -0.462 118.631 119.070 0.037 0.000 2.784 169 H HA 0.215 4.771 4.556 -0.001 0.000 0.273 169 H C 0.211 175.578 175.328 0.065 0.000 1.112 169 H CA -0.301 55.771 56.048 0.040 0.000 1.162 169 H CB 0.355 30.141 29.762 0.040 0.000 1.586 169 H HN 0.007 nan 8.280 nan 0.000 0.548 170 R N 1.051 121.634 120.500 0.137 0.000 2.643 170 R HA 0.232 4.571 4.340 -0.001 0.000 0.270 170 R C 1.021 177.379 176.300 0.097 0.000 1.061 170 R CA 0.124 56.349 56.100 0.208 0.000 1.107 170 R CB 0.632 31.084 30.300 0.253 0.000 0.999 170 R HN 0.211 nan 8.270 nan 0.000 0.460 171 G N -0.302 108.474 108.800 -0.040 0.000 2.684 171 G HA2 0.052 4.012 3.960 -0.001 0.000 0.255 171 G HA3 0.052 4.012 3.960 -0.001 0.000 0.255 171 G C 0.656 175.362 174.900 -0.324 0.000 1.219 171 G CA -0.147 44.739 45.100 -0.356 0.000 0.901 171 G HN 0.690 nan 8.290 nan 0.000 0.548 172 T N -3.092 111.296 114.554 -0.276 0.000 3.040 172 T HA 0.199 4.549 4.350 -0.001 0.000 0.266 172 T C 0.600 175.226 174.700 -0.125 0.000 1.005 172 T CA -0.231 61.787 62.100 -0.136 0.000 0.906 172 T CB 0.264 69.085 68.868 -0.077 0.000 1.082 172 T HN 0.355 nan 8.240 nan 0.000 0.531 173 N N 0.809 119.377 118.700 -0.219 0.000 2.687 173 N HA 0.250 4.990 4.740 -0.001 0.000 0.275 173 N C -1.789 173.692 175.510 -0.049 0.000 1.789 173 N CA -0.631 52.364 53.050 -0.091 0.000 0.806 173 N CB 0.022 38.477 38.487 -0.053 0.000 1.256 173 N HN 0.247 nan 8.380 nan 0.000 0.500 174 Y N 0.407 120.780 120.300 0.122 0.000 2.496 174 Y HA 0.335 4.885 4.550 -0.001 0.000 0.334 174 Y C 0.921 176.901 175.900 0.134 0.000 1.080 174 Y CA 0.049 58.271 58.100 0.204 0.000 1.355 174 Y CB 0.966 39.579 38.460 0.256 0.000 1.193 174 Y HN 0.113 nan 8.280 nan 0.000 0.523 175 S N 4.745 120.604 115.700 0.264 0.000 2.619 175 S HA 0.682 5.152 4.470 -0.001 0.000 0.280 175 S C -1.158 173.384 174.600 -0.096 0.000 1.150 175 S CA -0.637 57.597 58.200 0.057 0.000 0.978 175 S CB 0.346 63.559 63.200 0.021 0.000 1.041 175 S HN 0.534 nan 8.310 nan 0.000 0.485 176 I N 5.260 125.726 120.570 -0.174 0.000 2.389 176 I HA 0.481 4.651 4.170 -0.001 0.000 0.288 176 I C -0.779 175.250 176.117 -0.146 0.000 0.999 176 I CA -0.798 60.348 61.300 -0.256 0.000 1.129 176 I CB 1.550 39.342 38.000 -0.348 0.000 1.288 176 I HN 0.463 nan 8.210 nan 0.000 0.444 177 I N 5.719 126.214 120.570 -0.124 0.000 2.378 177 I HA 0.336 4.506 4.170 -0.001 0.000 0.291 177 I C -0.348 175.727 176.117 -0.071 0.000 0.992 177 I CA -0.696 60.556 61.300 -0.081 0.000 1.154 177 I CB 1.339 39.300 38.000 -0.064 0.000 1.315 177 I HN 0.498 nan 8.210 nan 0.000 0.448 178 N N 6.876 125.543 118.700 -0.056 0.000 2.444 178 N HA 0.326 5.066 4.740 -0.001 0.000 0.262 178 N C -0.390 175.099 175.510 -0.034 0.000 0.974 178 N CA -0.672 52.350 53.050 -0.046 0.000 0.933 178 N CB 1.716 40.175 38.487 -0.047 0.000 1.137 178 N HN 0.341 nan 8.380 nan 0.000 0.498 179 M N 2.782 122.366 119.600 -0.027 0.000 2.350 179 M HA 0.089 4.569 4.480 -0.001 0.000 0.338 179 M C 0.718 177.001 176.300 -0.028 0.000 1.559 179 M CA -0.195 55.094 55.300 -0.019 0.000 1.217 179 M CB -0.740 31.856 32.600 -0.006 0.000 1.808 179 M HN 0.302 nan 8.290 nan 0.000 0.458 180 V N 0.094 119.989 119.914 -0.032 0.000 4.251 180 V HA 0.719 4.839 4.120 -0.001 0.000 0.277 180 V C -0.218 175.856 176.094 -0.033 0.000 1.292 180 V CA -0.683 61.587 62.300 -0.050 0.000 0.841 180 V CB 1.464 33.256 31.823 -0.052 0.000 1.273 180 V HN 0.653 nan 8.190 nan 0.000 0.441 181 D N -1.444 118.934 120.400 -0.037 0.000 2.855 181 D HA 0.625 5.265 4.640 -0.001 0.000 0.241 181 D C 0.395 176.688 176.300 -0.010 0.000 1.277 181 D CA 0.081 54.078 54.000 -0.006 0.000 0.918 181 D CB 2.061 42.880 40.800 0.032 0.000 1.462 181 D HN 0.820 nan 8.370 nan 0.000 0.559 182 A N 3.714 126.534 122.820 -0.000 0.000 2.119 182 A HA -0.061 4.258 4.320 -0.001 0.000 0.217 182 A C 1.523 179.093 177.584 -0.023 0.000 1.153 182 A CA 0.887 52.920 52.037 -0.006 0.000 0.692 182 A CB -0.130 18.877 19.000 0.011 0.000 0.799 182 A HN 0.551 nan 8.150 nan 0.000 0.458 183 M N 0.091 119.681 119.600 -0.016 0.000 2.371 183 M HA 0.034 4.513 4.480 -0.001 0.000 0.246 183 M C 1.650 177.930 176.300 -0.033 0.000 1.103 183 M CA 1.207 56.475 55.300 -0.053 0.000 1.010 183 M CB -1.166 31.403 32.600 -0.051 0.000 1.457 183 M HN 0.541 nan 8.290 nan 0.000 0.486 184 T N -1.723 112.824 114.554 -0.011 0.000 3.035 184 T HA -0.031 4.318 4.350 -0.001 0.000 0.268 184 T C 1.447 176.136 174.700 -0.019 0.000 1.109 184 T CA 0.952 63.051 62.100 -0.002 0.000 1.119 184 T CB -0.274 68.572 68.868 -0.037 0.000 0.900 184 T HN 0.207 nan 8.240 nan 0.000 0.503 185 N N 1.827 120.506 118.700 -0.036 0.000 2.459 185 N HA 0.016 4.756 4.740 -0.001 0.000 0.181 185 N C 0.427 175.910 175.510 -0.045 0.000 1.046 185 N CA 0.574 53.601 53.050 -0.038 0.000 0.904 185 N CB -0.051 38.410 38.487 -0.042 0.000 0.964 185 N HN 0.645 nan 8.380 nan 0.000 0.444 186 Q N 0.368 120.131 119.800 -0.061 0.000 2.849 186 Q HA 0.334 4.673 4.340 -0.001 0.000 0.289 186 Q C -2.538 173.432 176.000 -0.050 0.000 1.012 186 Q CA -1.577 54.180 55.803 -0.077 0.000 0.899 186 Q CB 1.422 30.073 28.738 -0.146 0.000 1.235 186 Q HN 0.071 nan 8.270 nan 0.000 0.457 187 P HA -0.070 nan 4.420 nan 0.000 0.267 187 P C -0.783 176.547 177.300 0.052 0.000 1.200 187 P CA -0.470 62.657 63.100 0.044 0.000 0.772 187 P CB 0.566 32.304 31.700 0.063 0.000 0.855 188 L N 3.968 125.239 121.223 0.081 0.000 2.367 188 L HA 0.190 4.530 4.340 -0.001 0.000 0.275 188 L C -0.311 176.677 176.870 0.197 0.000 1.129 188 L CA -0.515 54.371 54.840 0.076 0.000 0.839 188 L CB -0.084 41.928 42.059 -0.077 0.000 1.133 188 L HN 0.208 nan 8.230 nan 0.000 0.453 189 L N 6.447 127.778 121.223 0.180 0.000 2.584 189 L HA 0.362 4.702 4.340 -0.001 0.000 0.272 189 L C 1.132 178.150 176.870 0.246 0.000 1.195 189 L CA 1.584 56.529 54.840 0.175 0.000 0.920 189 L CB 0.187 42.321 42.059 0.125 0.000 1.173 189 L HN 0.901 nan 8.230 nan 0.000 0.489 190 G N 3.274 112.171 108.800 0.162 0.000 2.159 190 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.227 190 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.227 190 G C 0.117 174.961 174.900 -0.093 0.000 0.986 190 G CA 0.218 45.334 45.100 0.027 0.000 0.651 190 G HN 0.579 nan 8.290 nan 0.000 0.523 191 Y N 1.347 121.657 120.300 0.017 0.000 2.781 191 Y HA 0.386 4.936 4.550 -0.001 0.000 0.326 191 Y C 2.163 178.114 175.900 0.085 0.000 1.019 191 Y CA 0.474 58.586 58.100 0.019 0.000 1.372 191 Y CB 0.335 38.807 38.460 0.019 0.000 1.260 191 Y HN 0.167 nan 8.280 nan 0.000 0.546 192 T N 0.201 114.831 114.554 0.126 0.000 2.708 192 T HA -0.148 4.201 4.350 -0.001 0.000 0.266 192 T C 2.071 176.813 174.700 0.070 0.000 1.037 192 T CA 1.413 63.574 62.100 0.101 0.000 1.146 192 T CB 0.016 68.926 68.868 0.069 0.000 0.865 192 T HN 0.285 nan 8.240 nan 0.000 0.435 193 I N 0.502 121.100 120.570 0.046 0.000 2.179 193 I HA -0.144 4.025 4.170 -0.001 0.000 0.242 193 I C 2.231 178.232 176.117 -0.194 0.000 1.088 193 I CA 1.534 62.818 61.300 -0.027 0.000 1.357 193 I CB -1.233 36.778 38.000 0.017 0.000 1.051 193 I HN 0.313 nan 8.210 nan 0.000 0.409 194 Y N 2.360 122.563 120.300 -0.161 0.000 2.128 194 Y HA -0.310 4.240 4.550 -0.001 0.000 0.284 194 Y C 2.744 178.584 175.900 -0.099 0.000 1.154 194 Y CA 2.627 60.654 58.100 -0.121 0.000 1.149 194 Y CB -0.697 37.813 38.460 0.083 0.000 0.976 194 Y HN 0.097 nan 8.280 nan 0.000 0.505 195 T N 1.352 115.888 114.554 -0.030 0.000 2.684 195 T HA -0.254 4.095 4.350 -0.001 0.000 0.267 195 T C 1.912 176.490 174.700 -0.203 0.000 1.036 195 T CA 2.095 64.122 62.100 -0.122 0.000 1.148 195 T CB -0.385 68.527 68.868 0.074 0.000 0.863 195 T HN 0.393 nan 8.240 nan 0.000 0.436 196 M N 0.994 120.503 119.600 -0.150 0.000 2.080 196 M HA -0.116 4.364 4.480 -0.001 0.000 0.260 196 M C 2.862 179.008 176.300 -0.257 0.000 1.068 196 M CA 1.789 57.026 55.300 -0.105 0.000 1.109 196 M CB -0.568 32.076 32.600 0.073 0.000 1.342 196 M HN 0.334 nan 8.290 nan 0.000 0.405 197 A N 0.392 122.824 122.820 -0.647 0.000 1.883 197 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 197 A C 2.140 179.498 177.584 -0.376 0.000 1.186 197 A CA 1.662 53.286 52.037 -0.690 0.000 0.624 197 A CB -0.507 18.000 19.000 -0.822 0.000 0.822 197 A HN 0.293 nan 8.150 nan 0.000 0.444 198 K N -0.470 119.659 120.400 -0.453 0.000 2.097 198 K HA -0.094 4.226 4.320 -0.001 0.000 0.206 198 K C 2.095 178.581 176.600 -0.191 0.000 1.049 198 K CA 1.206 57.290 56.287 -0.338 0.000 0.933 198 K CB -1.150 31.085 32.500 -0.441 0.000 0.717 198 K HN 0.492 nan 8.250 nan 0.000 0.442 199 G N 1.310 110.014 108.800 -0.161 0.000 2.446 199 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.217 199 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.217 199 G C 1.730 176.597 174.900 -0.054 0.000 1.168 199 G CA 1.311 46.361 45.100 -0.083 0.000 0.771 199 G HN 0.379 nan 8.290 nan 0.000 0.551 200 A N 0.328 123.126 122.820 -0.037 0.000 1.908 200 A HA 0.012 4.332 4.320 -0.001 0.000 0.218 200 A C 2.365 179.931 177.584 -0.030 0.000 1.181 200 A CA 1.755 53.791 52.037 -0.000 0.000 0.627 200 A CB -0.468 18.585 19.000 0.088 0.000 0.818 200 A HN 0.415 nan 8.150 nan 0.000 0.445 201 L N 0.099 121.285 121.223 -0.061 0.000 2.046 201 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 201 L C 2.201 179.043 176.870 -0.047 0.000 1.077 201 L CA 2.309 57.115 54.840 -0.056 0.000 0.747 201 L CB -0.747 41.263 42.059 -0.082 0.000 0.896 201 L HN 0.530 nan 8.230 nan 0.000 0.432 202 E N -0.816 119.351 120.200 -0.054 0.000 2.085 202 E HA -0.200 4.150 4.350 -0.001 0.000 0.194 202 E C 2.068 178.650 176.600 -0.031 0.000 0.994 202 E CA 1.032 57.407 56.400 -0.043 0.000 0.801 202 E CB -0.530 29.143 29.700 -0.045 0.000 0.743 202 E HN 0.675 nan 8.360 nan 0.000 0.453 203 G N 1.599 110.381 108.800 -0.030 0.000 2.459 203 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.217 203 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.217 203 G C 1.552 176.442 174.900 -0.016 0.000 1.183 203 G CA 0.872 45.958 45.100 -0.024 0.000 0.776 203 G HN 0.181 nan 8.290 nan 0.000 0.552 204 L N 1.027 122.243 121.223 -0.012 0.000 2.042 204 L HA -0.064 4.276 4.340 -0.001 0.000 0.210 204 L C 2.910 179.782 176.870 0.003 0.000 1.076 204 L CA 2.760 57.608 54.840 0.012 0.000 0.749 204 L CB -1.091 40.983 42.059 0.026 0.000 0.893 204 L HN 0.221 nan 8.230 nan 0.000 0.432 205 T N -0.222 114.323 114.554 -0.015 0.000 2.652 205 T HA -0.219 4.131 4.350 -0.001 0.000 0.267 205 T C 1.985 176.673 174.700 -0.020 0.000 1.039 205 T CA 1.944 64.029 62.100 -0.024 0.000 1.153 205 T CB -0.227 68.624 68.868 -0.029 0.000 0.863 205 T HN 0.393 nan 8.240 nan 0.000 0.428 206 R N 0.558 121.047 120.500 -0.017 0.000 2.066 206 R HA -0.014 4.325 4.340 -0.001 0.000 0.232 206 R C 2.991 179.285 176.300 -0.010 0.000 1.131 206 R CA 1.426 57.517 56.100 -0.016 0.000 0.955 206 R CB -0.620 29.670 30.300 -0.016 0.000 0.851 206 R HN 0.247 nan 8.270 nan 0.000 0.432 207 S N 0.436 116.135 115.700 -0.002 0.000 2.348 207 S HA -0.151 4.318 4.470 -0.001 0.000 0.221 207 S C 2.081 176.691 174.600 0.016 0.000 1.033 207 S CA 1.330 59.535 58.200 0.009 0.000 1.010 207 S CB -0.192 63.019 63.200 0.018 0.000 0.891 207 S HN 0.449 nan 8.310 nan 0.000 0.442 208 A N 1.525 124.356 122.820 0.019 0.000 1.883 208 A HA 0.090 4.409 4.320 -0.001 0.000 0.217 208 A C 2.460 180.041 177.584 -0.004 0.000 1.186 208 A CA 2.070 54.114 52.037 0.012 0.000 0.624 208 A CB -1.482 17.518 19.000 0.000 0.000 0.822 208 A HN 0.747 nan 8.150 nan 0.000 0.444 209 A N -0.588 122.223 122.820 -0.015 0.000 1.892 209 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 209 A C 2.186 179.758 177.584 -0.019 0.000 1.188 209 A CA 1.952 53.974 52.037 -0.024 0.000 0.631 209 A CB -0.702 18.279 19.000 -0.033 0.000 0.822 209 A HN 0.668 nan 8.150 nan 0.000 0.447 210 L N -0.503 120.712 121.223 -0.014 0.000 2.056 210 L HA -0.109 4.231 4.340 -0.001 0.000 0.207 210 L C 2.338 179.206 176.870 -0.003 0.000 1.078 210 L CA 2.541 57.374 54.840 -0.011 0.000 0.749 210 L CB -0.404 41.650 42.059 -0.008 0.000 0.901 210 L HN 0.591 nan 8.230 nan 0.000 0.433 211 E N -1.012 119.191 120.200 0.006 0.000 2.216 211 E HA -0.105 4.245 4.350 -0.001 0.000 0.192 211 E C 1.808 178.414 176.600 0.011 0.000 0.988 211 E CA 0.617 57.024 56.400 0.013 0.000 0.834 211 E CB 0.051 29.766 29.700 0.025 0.000 0.772 211 E HN 0.539 nan 8.360 nan 0.000 0.479 212 L N -0.356 120.872 121.223 0.009 0.000 2.640 212 L HA 0.292 4.632 4.340 -0.001 0.000 0.230 212 L C 2.113 178.989 176.870 0.011 0.000 1.123 212 L CA 0.127 54.974 54.840 0.012 0.000 0.900 212 L CB 0.215 42.285 42.059 0.019 0.000 1.146 212 L HN 0.097 nan 8.230 nan 0.000 0.484 213 A N 1.495 124.316 122.820 0.001 0.000 1.908 213 A HA -0.104 4.215 4.320 -0.001 0.000 0.218 213 A C -0.054 177.534 177.584 0.008 0.000 1.181 213 A CA 1.559 53.594 52.037 -0.004 0.000 0.627 213 A CB -1.535 17.453 19.000 -0.021 0.000 0.818 213 A HN 0.273 nan 8.150 nan 0.000 0.445 214 P HA -0.085 nan 4.420 nan 0.000 0.219 214 P C 0.939 178.249 177.300 0.017 0.000 1.146 214 P CA 0.805 63.911 63.100 0.011 0.000 0.808 214 P CB -0.067 31.637 31.700 0.007 0.000 0.779 215 L N -1.218 120.014 121.223 0.015 0.000 2.611 215 L HA 0.123 4.462 4.340 -0.001 0.000 0.229 215 L C 0.453 177.360 176.870 0.063 0.000 1.137 215 L CA 0.194 55.043 54.840 0.015 0.000 0.901 215 L CB -0.731 41.309 42.059 -0.031 0.000 1.098 215 L HN -0.014 nan 8.230 nan 0.000 0.456 216 Q N 0.099 119.941 119.800 0.071 0.000 2.481 216 Q HA -0.213 4.127 4.340 -0.001 0.000 0.272 216 Q C -0.181 175.915 176.000 0.160 0.000 1.157 216 Q CA 0.656 56.523 55.803 0.106 0.000 0.935 216 Q CB -1.666 27.151 28.738 0.131 0.000 1.338 216 Q HN 0.512 nan 8.270 nan 0.000 0.494 217 I N 1.238 121.878 120.570 0.118 0.000 2.315 217 I HA 0.239 4.409 4.170 -0.001 0.000 0.291 217 I C 0.635 176.794 176.117 0.069 0.000 1.006 217 I CA -0.247 61.142 61.300 0.148 0.000 1.265 217 I CB 0.900 38.974 38.000 0.125 0.000 1.387 217 I HN 0.019 nan 8.210 nan 0.000 0.475 218 R N 5.048 125.585 120.500 0.061 0.000 2.404 218 R HA 0.662 5.002 4.340 -0.001 0.000 0.291 218 R C -1.080 175.200 176.300 -0.033 0.000 1.025 218 R CA -0.710 55.391 56.100 0.001 0.000 0.991 218 R CB 1.865 32.162 30.300 -0.005 0.000 1.053 218 R HN 0.355 nan 8.270 nan 0.000 0.479 219 V N 3.545 123.432 119.914 -0.045 0.000 2.447 219 V HA 0.354 4.473 4.120 -0.001 0.000 0.292 219 V C -0.526 175.539 176.094 -0.049 0.000 1.021 219 V CA -0.931 61.332 62.300 -0.061 0.000 0.850 219 V CB 1.396 33.184 31.823 -0.058 0.000 1.005 219 V HN 0.774 nan 8.190 nan 0.000 0.426 220 N N 2.248 120.918 118.700 -0.050 0.000 2.405 220 N HA 0.718 5.457 4.740 -0.001 0.000 0.285 220 N C -0.208 175.282 175.510 -0.033 0.000 1.262 220 N CA -0.364 52.666 53.050 -0.034 0.000 0.773 220 N CB 2.890 41.364 38.487 -0.023 0.000 1.490 220 N HN 0.779 nan 8.380 nan 0.000 0.486 221 G N -0.494 108.293 108.800 -0.021 0.000 2.453 221 G HA2 0.600 4.559 3.960 -0.001 0.000 0.323 221 G HA3 0.600 4.559 3.960 -0.001 0.000 0.323 221 G C -1.083 173.813 174.900 -0.007 0.000 1.198 221 G CA -0.345 44.743 45.100 -0.021 0.000 0.959 221 G HN 0.261 nan 8.290 nan 0.000 0.482 222 V N 0.403 120.313 119.914 -0.007 0.000 2.531 222 V HA 0.754 4.873 4.120 -0.001 0.000 0.301 222 V C 0.404 176.496 176.094 -0.003 0.000 1.034 222 V CA -0.501 61.801 62.300 0.004 0.000 0.865 222 V CB 1.890 33.720 31.823 0.012 0.000 0.995 222 V HN 1.034 nan 8.190 nan 0.000 0.424 223 G N 5.569 114.369 108.800 0.000 0.000 2.588 223 G HA2 0.678 4.638 3.960 -0.001 0.000 0.312 223 G HA3 0.678 4.638 3.960 -0.001 0.000 0.312 223 G C -3.060 171.843 174.900 0.005 0.000 1.257 223 G CA -1.517 43.581 45.100 -0.003 0.000 0.994 223 G HN 0.485 nan 8.290 nan 0.000 0.498 224 P HA 0.216 nan 4.420 nan 0.000 0.274 224 P C 0.918 178.228 177.300 0.016 0.000 1.237 224 P CA -0.050 63.053 63.100 0.005 0.000 0.793 224 P CB 1.804 33.496 31.700 -0.012 0.000 0.977 225 G N 1.341 110.163 108.800 0.037 0.000 2.680 225 G HA2 0.230 4.189 3.960 -0.001 0.000 0.224 225 G HA3 0.230 4.189 3.960 -0.001 0.000 0.224 225 G C -0.445 174.485 174.900 0.050 0.000 1.454 225 G CA -0.011 45.147 45.100 0.098 0.000 0.900 225 G HN 0.373 nan 8.290 nan 0.000 0.570 226 L N 1.337 122.553 121.223 -0.011 0.000 2.356 226 L HA 0.604 4.943 4.340 -0.001 0.000 0.277 226 L C -1.058 175.782 176.870 -0.050 0.000 0.996 226 L CA -0.430 54.373 54.840 -0.063 0.000 0.822 226 L CB 2.391 44.368 42.059 -0.136 0.000 1.256 226 L HN 0.104 nan 8.230 nan 0.000 0.413 227 S N 1.081 116.751 115.700 -0.050 0.000 2.547 227 S HA 0.375 4.845 4.470 -0.001 0.000 0.281 227 S C -0.028 174.552 174.600 -0.033 0.000 1.118 227 S CA -0.701 57.480 58.200 -0.033 0.000 0.947 227 S CB 2.242 65.427 63.200 -0.026 0.000 1.053 227 S HN 0.754 nan 8.310 nan 0.000 0.482 228 V N 0.533 120.435 119.914 -0.021 0.000 5.726 228 V HA -0.205 3.915 4.120 -0.001 0.000 0.260 228 V C -0.352 175.734 176.094 -0.014 0.000 0.657 228 V CA 0.548 62.839 62.300 -0.015 0.000 0.584 228 V CB -2.389 29.429 31.823 -0.009 0.000 0.241 228 V HN 0.718 nan 8.190 nan 0.000 0.652 229 L N 1.912 123.126 121.223 -0.015 0.000 2.436 229 L HA 0.842 5.181 4.340 -0.001 0.000 0.265 229 L C 0.488 177.359 176.870 0.002 0.000 1.168 229 L CA 0.373 55.208 54.840 -0.009 0.000 0.815 229 L CB 1.546 43.597 42.059 -0.013 0.000 1.109 229 L HN 0.678 nan 8.230 nan 0.000 0.462 241 H N 0.087 119.149 119.070 -0.014 0.000 2.562 241 H HA 0.115 4.670 4.556 -0.001 0.000 0.272 241 H C 2.324 177.577 175.328 -0.124 0.000 1.019 241 H CA 0.586 56.611 56.048 -0.040 0.000 1.160 241 H CB 0.375 30.134 29.762 -0.005 0.000 1.334 241 H HN 0.308 nan 8.280 nan 0.000 0.611 242 R N 0.733 121.230 120.500 -0.005 0.000 2.083 242 R HA -0.151 4.188 4.340 -0.001 0.000 0.237 242 R C 2.116 178.386 176.300 -0.049 0.000 1.137 242 R CA 1.790 57.862 56.100 -0.047 0.000 0.951 242 R CB -0.028 30.255 30.300 -0.029 0.000 0.851 242 R HN 0.361 nan 8.270 nan 0.000 0.434 243 S N -0.169 115.522 115.700 -0.015 0.000 2.555 243 S HA 0.024 4.493 4.470 -0.001 0.000 0.230 243 S C 1.156 175.761 174.600 0.008 0.000 0.978 243 S CA 0.539 58.739 58.200 -0.000 0.000 0.934 243 S CB 0.189 63.396 63.200 0.012 0.000 0.766 243 S HN 0.189 nan 8.310 nan 0.000 0.533 244 K N 1.250 121.651 120.400 0.001 0.000 2.387 244 K HA 0.326 4.645 4.320 -0.001 0.000 0.198 244 K C -0.298 176.304 176.600 0.003 0.000 1.022 244 K CA -0.015 56.301 56.287 0.049 0.000 1.128 244 K CB 0.529 33.130 32.500 0.167 0.000 0.853 244 K HN 0.281 nan 8.250 nan 0.000 0.523 245 V N 3.690 123.532 119.914 -0.121 0.000 2.389 245 V HA 0.064 4.183 4.120 -0.001 0.000 0.264 245 V C -1.553 174.519 176.094 -0.037 0.000 1.049 245 V CA -1.231 60.996 62.300 -0.121 0.000 0.932 245 V CB 1.230 32.935 31.823 -0.198 0.000 1.011 245 V HN 0.008 nan 8.190 nan 0.000 0.475 246 P HA -0.110 nan 4.420 nan 0.000 0.215 246 P C 0.450 177.696 177.300 -0.089 0.000 1.157 246 P CA 0.599 63.684 63.100 -0.026 0.000 0.868 246 P CB 0.189 31.879 31.700 -0.016 0.000 0.788 247 L N 0.053 121.173 121.223 -0.172 0.000 2.342 247 L HA 0.133 4.473 4.340 -0.001 0.000 0.285 247 L C -0.149 176.483 176.870 -0.396 0.000 1.095 247 L CA -0.100 54.496 54.840 -0.408 0.000 0.843 247 L CB -1.431 40.289 42.059 -0.564 0.000 1.201 247 L HN 0.154 nan 8.230 nan 0.000 0.445 248 Y N 1.916 122.208 120.300 -0.013 0.000 4.779 248 Y HA -0.350 4.200 4.550 -0.000 0.000 0.284 248 Y C 1.135 177.021 175.900 -0.023 0.000 0.973 248 Y CA 0.583 58.672 58.100 -0.018 0.000 1.792 248 Y CB -2.343 36.105 38.460 -0.021 0.000 1.120 248 Y HN 0.703 nan 8.280 nan 0.000 0.450 249 Q N -0.304 119.544 119.800 0.080 0.000 2.435 249 Q HA -0.222 4.117 4.340 -0.001 0.000 0.312 249 Q C 0.211 176.228 176.000 0.027 0.000 1.333 249 Q CA 1.758 57.579 55.803 0.030 0.000 0.883 249 Q CB -1.204 27.550 28.738 0.027 0.000 1.170 249 Q HN 0.824 nan 8.270 nan 0.000 0.443 250 R N -1.172 119.351 120.500 0.038 0.000 2.710 250 R HA 0.600 4.940 4.340 -0.001 0.000 0.270 250 R C -1.212 175.084 176.300 -0.007 0.000 1.021 250 R CA -0.974 55.135 56.100 0.014 0.000 0.889 250 R CB 1.145 31.465 30.300 0.033 0.000 1.243 250 R HN 0.025 nan 8.270 nan 0.000 0.464 251 D N 1.229 121.609 120.400 -0.033 0.000 2.361 251 D HA 0.039 4.679 4.640 -0.001 0.000 0.239 251 D C -0.043 176.257 176.300 -0.000 0.000 1.200 251 D CA -0.283 53.693 54.000 -0.040 0.000 0.915 251 D CB 0.880 41.653 40.800 -0.046 0.000 1.170 251 D HN 0.627 nan 8.370 nan 0.000 0.444 252 S N -0.211 115.491 115.700 0.004 0.000 2.624 252 S HA 0.348 4.817 4.470 -0.001 0.000 0.263 252 S C 0.383 174.985 174.600 0.003 0.000 1.287 252 S CA -0.679 57.534 58.200 0.022 0.000 0.990 252 S CB 0.697 63.913 63.200 0.028 0.000 0.950 252 S HN 0.704 nan 8.310 nan 0.000 0.561 253 S N 0.289 115.990 115.700 0.002 0.000 2.652 253 S HA 0.637 5.107 4.470 -0.001 0.000 0.270 253 S C 1.318 175.918 174.600 0.000 0.000 1.243 253 S CA -0.471 57.726 58.200 -0.005 0.000 0.999 253 S CB 0.728 63.920 63.200 -0.013 0.000 0.973 253 S HN 1.286 nan 8.310 nan 0.000 0.544 254 A N 1.561 124.381 122.820 -0.000 0.000 1.908 254 A HA 0.102 4.422 4.320 -0.001 0.000 0.218 254 A C 2.383 179.972 177.584 0.009 0.000 1.181 254 A CA 1.946 53.985 52.037 0.004 0.000 0.627 254 A CB -1.721 17.282 19.000 0.004 0.000 0.818 254 A HN 1.369 nan 8.150 nan 0.000 0.445 255 A N -0.277 122.548 122.820 0.008 0.000 1.902 255 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 255 A C 1.850 179.444 177.584 0.017 0.000 1.181 255 A CA 1.652 53.697 52.037 0.013 0.000 0.623 255 A CB -0.600 18.406 19.000 0.009 0.000 0.818 255 A HN 0.629 nan 8.150 nan 0.000 0.443 256 E N -0.564 119.645 120.200 0.015 0.000 2.273 256 E HA -0.139 4.211 4.350 -0.001 0.000 0.198 256 E C 1.765 178.381 176.600 0.027 0.000 1.002 256 E CA 1.298 57.712 56.400 0.024 0.000 0.828 256 E CB -0.152 29.567 29.700 0.033 0.000 0.747 256 E HN 0.488 nan 8.360 nan 0.000 0.491 257 V N 0.202 120.129 119.914 0.022 0.000 2.492 257 V HA -0.154 3.966 4.120 -0.001 0.000 0.241 257 V C 2.323 178.433 176.094 0.027 0.000 1.041 257 V CA 1.463 63.776 62.300 0.022 0.000 1.057 257 V CB -0.005 31.826 31.823 0.013 0.000 0.711 257 V HN 0.314 nan 8.190 nan 0.000 0.468 258 S N 0.152 115.866 115.700 0.024 0.000 2.402 258 S HA -0.223 4.247 4.470 -0.001 0.000 0.229 258 S C 1.565 176.189 174.600 0.040 0.000 1.021 258 S CA 1.465 59.680 58.200 0.025 0.000 0.974 258 S CB -0.537 62.675 63.200 0.020 0.000 0.800 258 S HN 0.534 nan 8.310 nan 0.000 0.484 259 D N 1.662 122.089 120.400 0.046 0.000 2.182 259 D HA -0.050 4.590 4.640 -0.001 0.000 0.201 259 D C 2.027 178.388 176.300 0.101 0.000 0.986 259 D CA 0.959 54.998 54.000 0.065 0.000 0.847 259 D CB -0.440 40.388 40.800 0.046 0.000 0.942 259 D HN 0.389 nan 8.370 nan 0.000 0.467 260 V N 0.441 120.407 119.914 0.086 0.000 2.323 260 V HA -0.179 3.941 4.120 -0.001 0.000 0.244 260 V C 2.677 178.856 176.094 0.143 0.000 1.041 260 V CA 0.847 63.221 62.300 0.124 0.000 1.025 260 V CB -0.493 31.376 31.823 0.077 0.000 0.656 260 V HN 0.048 nan 8.190 nan 0.000 0.451 261 V N 0.037 119.996 119.914 0.074 0.000 2.252 261 V HA -0.290 3.830 4.120 -0.001 0.000 0.249 261 V C 2.308 178.416 176.094 0.024 0.000 1.056 261 V CA 2.269 64.589 62.300 0.034 0.000 1.022 261 V CB -0.628 31.197 31.823 0.002 0.000 0.641 261 V HN 0.403 nan 8.190 nan 0.000 0.445 262 I N -0.726 119.869 120.570 0.043 0.000 2.226 262 I HA -0.224 3.946 4.170 -0.001 0.000 0.245 262 I C 2.164 178.327 176.117 0.077 0.000 1.100 262 I CA 1.610 62.932 61.300 0.037 0.000 1.374 262 I CB -0.630 37.404 38.000 0.057 0.000 1.057 262 I HN 0.349 nan 8.210 nan 0.000 0.413 263 F N 0.805 120.764 119.950 0.014 0.000 2.134 263 F HA -0.212 4.315 4.527 -0.001 0.000 0.299 263 F C 2.167 177.981 175.800 0.023 0.000 1.097 263 F CA 1.685 59.698 58.000 0.022 0.000 1.264 263 F CB -0.450 38.562 39.000 0.020 0.000 1.001 263 F HN -0.059 nan 8.300 nan 0.000 0.479 264 L N -0.746 120.392 121.223 -0.142 0.000 2.191 264 L HA -0.264 4.076 4.340 -0.001 0.000 0.212 264 L C 2.392 179.133 176.870 -0.215 0.000 1.103 264 L CA 0.939 55.642 54.840 -0.227 0.000 0.769 264 L CB -0.782 41.263 42.059 -0.025 0.000 0.908 264 L HN 0.315 nan 8.230 nan 0.000 0.438 265 C N -0.882 118.331 119.300 -0.146 0.000 2.495 265 C HA 0.008 4.467 4.460 -0.001 0.000 0.275 265 C C 1.921 176.876 174.990 -0.060 0.000 1.392 265 C CA -0.037 58.927 59.018 -0.090 0.000 1.766 265 C CB -0.783 26.894 27.740 -0.104 0.000 1.933 265 C HN 0.581 nan 8.230 nan 0.000 0.519 266 S N 1.409 117.032 115.700 -0.129 0.000 2.579 266 S HA 0.100 4.569 4.470 -0.001 0.000 0.275 266 S C 1.190 175.705 174.600 -0.142 0.000 1.345 266 S CA 0.417 58.557 58.200 -0.100 0.000 1.031 266 S CB 0.799 63.937 63.200 -0.104 0.000 0.892 266 S HN 0.606 nan 8.310 nan 0.000 0.529 267 S N 1.734 117.392 115.700 -0.071 0.000 2.474 267 S HA -0.081 4.388 4.470 -0.001 0.000 0.235 267 S C 1.478 176.043 174.600 -0.059 0.000 0.997 267 S CA 0.622 58.789 58.200 -0.055 0.000 0.949 267 S CB -0.540 62.641 63.200 -0.031 0.000 0.766 267 S HN 0.786 nan 8.310 nan 0.000 0.517 268 K N 1.397 121.753 120.400 -0.075 0.000 2.160 268 K HA 0.020 4.340 4.320 -0.001 0.000 0.206 268 K C 1.625 178.164 176.600 -0.103 0.000 1.047 268 K CA 1.262 57.528 56.287 -0.035 0.000 0.930 268 K CB -0.340 32.205 32.500 0.076 0.000 0.720 268 K HN 0.546 nan 8.250 nan 0.000 0.450 269 A N 1.397 124.024 122.820 -0.322 0.000 2.462 269 A HA 0.026 4.345 4.320 -0.001 0.000 0.261 269 A C 1.343 178.868 177.584 -0.097 0.000 1.323 269 A CA -0.189 51.664 52.037 -0.307 0.000 0.913 269 A CB -0.249 18.333 19.000 -0.697 0.000 1.028 269 A HN 0.298 nan 8.150 nan 0.000 0.511 270 K N -1.819 118.567 120.400 -0.024 0.000 2.515 270 K HA -0.081 4.239 4.320 -0.001 0.000 0.196 270 K C 1.029 177.693 176.600 0.107 0.000 1.038 270 K CA 1.294 57.599 56.287 0.029 0.000 0.967 270 K CB -0.336 32.184 32.500 0.033 0.000 0.780 270 K HN 0.379 nan 8.250 nan 0.000 0.483 271 Y N 1.238 121.532 120.300 -0.010 0.000 2.449 271 Y HA 0.358 4.908 4.550 -0.001 0.000 0.254 271 Y C -0.007 175.898 175.900 0.009 0.000 1.140 271 Y CA -0.978 57.126 58.100 0.006 0.000 1.272 271 Y CB 0.569 39.038 38.460 0.015 0.000 1.114 271 Y HN -0.095 nan 8.280 nan 0.000 0.525 272 I N 1.044 121.641 120.570 0.045 0.000 2.396 272 I HA 0.211 4.381 4.170 -0.001 0.000 0.289 272 I C 0.235 176.321 176.117 -0.052 0.000 1.056 272 I CA 0.301 61.602 61.300 0.003 0.000 1.365 272 I CB 0.859 38.883 38.000 0.041 0.000 1.407 272 I HN -0.057 nan 8.210 nan 0.000 0.509 273 T N 3.502 118.012 114.554 -0.074 0.000 2.942 273 T HA 0.513 4.863 4.350 -0.001 0.000 0.327 273 T C 0.287 174.954 174.700 -0.056 0.000 1.360 273 T CA 0.247 62.307 62.100 -0.068 0.000 1.055 273 T CB 1.433 70.250 68.868 -0.086 0.000 1.261 273 T HN 0.976 nan 8.240 nan 0.000 0.485 274 G N 2.197 110.972 108.800 -0.042 0.000 2.143 274 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.248 274 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.248 274 G C 0.232 175.119 174.900 -0.023 0.000 0.991 274 G CA 1.080 46.160 45.100 -0.033 0.000 0.689 274 G HN 1.519 nan 8.290 nan 0.000 0.522 275 T N -2.505 112.040 114.554 -0.016 0.000 2.912 275 T HA 0.643 4.993 4.350 -0.001 0.000 0.288 275 T C -0.017 174.682 174.700 -0.003 0.000 1.030 275 T CA -0.264 61.833 62.100 -0.005 0.000 1.020 275 T CB 2.471 71.345 68.868 0.009 0.000 1.056 275 T HN 0.658 nan 8.240 nan 0.000 0.480 276 C N 2.798 122.097 119.300 -0.001 0.000 2.322 276 C HA 0.712 5.171 4.460 -0.001 0.000 0.324 276 C C -0.055 174.940 174.990 0.008 0.000 1.284 276 C CA -0.733 58.284 59.018 -0.002 0.000 1.606 276 C CB 0.564 28.297 27.740 -0.012 0.000 2.251 276 C HN 0.813 nan 8.230 nan 0.000 0.502 277 V N 4.422 124.346 119.914 0.016 0.000 2.347 277 V HA 0.275 4.395 4.120 -0.001 0.000 0.280 277 V C 0.166 176.269 176.094 0.016 0.000 1.021 277 V CA -0.547 61.767 62.300 0.024 0.000 0.847 277 V CB 0.975 32.825 31.823 0.046 0.000 0.990 277 V HN 0.779 nan 8.190 nan 0.000 0.444 278 K N 3.527 123.933 120.400 0.010 0.000 2.379 278 K HA 0.365 4.684 4.320 -0.001 0.000 0.284 278 K C -0.602 176.005 176.600 0.013 0.000 1.044 278 K CA -0.193 56.099 56.287 0.008 0.000 0.974 278 K CB 1.205 33.707 32.500 0.003 0.000 0.962 278 K HN 0.485 nan 8.250 nan 0.000 0.474 279 V N 4.306 124.230 119.914 0.017 0.000 2.225 279 V HA 0.054 4.174 4.120 -0.001 0.000 0.264 279 V C -0.136 175.973 176.094 0.025 0.000 1.067 279 V CA -0.439 61.872 62.300 0.019 0.000 0.903 279 V CB 0.288 32.124 31.823 0.022 0.000 1.136 279 V HN 0.878 nan 8.190 nan 0.000 0.456 280 D N 1.522 121.938 120.400 0.027 0.000 2.538 280 D HA 0.145 4.785 4.640 -0.001 0.000 0.241 280 D C 1.322 177.648 176.300 0.043 0.000 1.297 280 D CA 0.367 54.398 54.000 0.050 0.000 0.804 280 D CB 0.526 41.374 40.800 0.079 0.000 1.122 280 D HN 0.600 nan 8.370 nan 0.000 0.519 281 G N 0.634 109.434 108.800 0.000 0.000 2.233 281 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.270 281 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.270 281 G C 1.267 176.142 174.900 -0.042 0.000 1.011 281 G CA 0.804 45.870 45.100 -0.058 0.000 0.762 281 G HN 1.464 nan 8.290 nan 0.000 0.511 282 G N -2.018 106.782 108.800 0.001 0.000 2.143 282 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.249 282 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.249 282 G C 0.901 175.851 174.900 0.084 0.000 0.981 282 G CA 1.132 46.240 45.100 0.014 0.000 0.665 282 G HN 1.349 nan 8.290 nan 0.000 0.528 283 Y N 2.560 122.829 120.300 -0.052 0.000 2.207 283 Y HA -0.150 4.400 4.550 -0.000 0.000 0.287 283 Y C 2.856 178.726 175.900 -0.050 0.000 1.156 283 Y CA 2.241 60.311 58.100 -0.050 0.000 1.182 283 Y CB -0.564 37.866 38.460 -0.050 0.000 0.979 283 Y HN 0.635 nan 8.280 nan 0.000 0.521 284 S N -0.654 115.007 115.700 -0.065 0.000 2.500 284 S HA -0.131 4.338 4.470 -0.001 0.000 0.239 284 S C 1.729 176.261 174.600 -0.114 0.000 0.989 284 S CA 1.241 59.353 58.200 -0.147 0.000 0.951 284 S CB -0.892 62.261 63.200 -0.080 0.000 0.759 284 S HN 0.496 nan 8.310 nan 0.000 0.523 285 L N 1.969 123.153 121.223 -0.066 0.000 2.558 285 L HA 0.146 4.485 4.340 -0.001 0.000 0.225 285 L C 1.449 178.288 176.870 -0.051 0.000 1.128 285 L CA 0.326 55.137 54.840 -0.048 0.000 0.868 285 L CB -0.938 41.107 42.059 -0.024 0.000 1.006 285 L HN 0.429 nan 8.230 nan 0.000 0.454 286 T N -0.341 114.170 114.554 -0.073 0.000 2.816 286 T HA 0.529 4.879 4.350 -0.001 0.000 0.282 286 T C 0.061 174.708 174.700 -0.090 0.000 0.993 286 T CA -0.710 61.355 62.100 -0.058 0.000 0.994 286 T CB 1.506 70.368 68.868 -0.010 0.000 1.025 286 T HN 0.345 nan 8.240 nan 0.000 0.529 287 R N -0.291 120.177 120.500 -0.054 0.000 2.799 287 R HA 0.777 5.117 4.340 -0.001 0.000 0.270 287 R C -0.412 175.872 176.300 -0.025 0.000 1.010 287 R CA -1.250 54.819 56.100 -0.051 0.000 0.916 287 R CB 1.084 31.364 30.300 -0.034 0.000 1.228 287 R HN 0.792 nan 8.270 nan 0.000 0.469 288 A N 0.000 122.808 122.820 -0.020 0.000 2.254 288 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 288 A CA 0.000 52.039 52.037 0.004 0.000 0.836 288 A CB 0.000 19.004 19.000 0.006 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486