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 2qhx_1_D DATA FIRST_RESID 5 DATA SEQUENCE TVPVALVTGA AKRLGRSIAE GLHAEGYAVC LHYHRSAAEA NALSATLNAR DATA SEQUENCE RPNSAITVQA DLSNVATAPX XXXXXXAPVT LFTRCAELVA ACYTHWGRCD DATA SEQUENCE VLVNNASSFY PTPLLRXXXX XXXXXXXDRE AMETATADLF GSNAIAPYFL DATA SEQUENCE IKAFAHRVAG TPAKHRGTNY SIINMVDAMT NQPLLGYTIY TMAKGALEGL DATA SEQUENCE TRSAALELAP LQIRVNGVGP GLSVLVXXXX XXXXEGHRSK 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 0.000 174.608 174.700 -0.153 0.000 1.109 5 T CA 0.000 62.035 62.100 -0.108 0.000 1.349 5 T CB 0.000 68.808 68.868 -0.099 0.000 0.612 6 V N 6.835 126.656 119.914 -0.156 0.000 2.364 6 V HA 0.494 4.614 4.120 0.000 0.000 0.272 6 V C -1.746 174.183 176.094 -0.275 0.000 1.036 6 V CA -1.311 60.850 62.300 -0.231 0.000 0.880 6 V CB 1.084 32.773 31.823 -0.225 0.000 0.991 6 V HN 0.718 nan 8.190 nan 0.000 0.460 7 P HA 0.328 nan 4.420 nan 0.000 0.274 7 P C -0.873 176.311 177.300 -0.194 0.000 1.237 7 P CA -0.209 62.707 63.100 -0.307 0.000 0.793 7 P CB 1.581 32.974 31.700 -0.511 0.000 0.977 8 V N 1.163 121.062 119.914 -0.024 0.000 2.540 8 V HA 0.639 4.759 4.120 0.000 0.000 0.302 8 V C 0.100 176.289 176.094 0.158 0.000 1.035 8 V CA -0.714 61.568 62.300 -0.029 0.000 0.873 8 V CB 1.523 33.295 31.823 -0.085 0.000 0.992 8 V HN 0.803 nan 8.190 nan 0.000 0.428 9 A N 4.645 127.522 122.820 0.095 0.000 2.331 9 A HA 0.853 5.173 4.320 0.000 0.000 0.320 9 A C -1.174 176.461 177.584 0.085 0.000 1.138 9 A CA -0.547 51.511 52.037 0.033 0.000 0.790 9 A CB 1.333 20.213 19.000 -0.200 0.000 1.206 9 A HN 0.826 nan 8.150 nan 0.000 0.470 10 L N 3.656 124.952 121.223 0.122 0.000 2.265 10 L HA 0.658 4.998 4.340 0.000 0.000 0.289 10 L C -1.028 175.891 176.870 0.082 0.000 1.033 10 L CA -0.116 54.807 54.840 0.139 0.000 0.814 10 L CB 1.361 43.531 42.059 0.184 0.000 1.203 10 L HN 0.367 nan 8.230 nan 0.000 0.423 11 V N 4.117 124.087 119.914 0.094 0.000 2.350 11 V HA 0.438 4.558 4.120 0.000 0.000 0.285 11 V C 0.336 176.506 176.094 0.128 0.000 1.014 11 V CA -0.420 61.925 62.300 0.074 0.000 0.831 11 V CB 1.516 33.373 31.823 0.057 0.000 1.000 11 V HN 0.878 nan 8.190 nan 0.000 0.433 12 T N 0.946 115.553 114.554 0.088 0.000 2.910 12 T HA 0.524 4.874 4.350 0.000 0.000 0.293 12 T C 0.996 175.830 174.700 0.223 0.000 1.015 12 T CA 0.361 62.531 62.100 0.117 0.000 1.094 12 T CB 1.323 70.126 68.868 -0.109 0.000 0.968 12 T HN 1.910 nan 8.240 nan 0.000 0.521 13 G N 1.349 110.426 108.800 0.461 0.000 2.350 13 G HA2 -0.013 3.947 3.960 0.000 0.000 0.298 13 G HA3 -0.013 3.947 3.960 0.000 0.000 0.298 13 G C 0.693 175.704 174.900 0.185 0.000 1.037 13 G CA -0.011 45.265 45.100 0.294 0.000 1.074 13 G HN 1.538 nan 8.290 nan 0.000 0.511 14 A N -0.833 122.097 122.820 0.185 0.000 2.275 14 A HA 0.679 4.999 4.320 0.000 0.000 0.212 14 A C 2.443 180.078 177.584 0.086 0.000 1.201 14 A CA 1.359 53.470 52.037 0.122 0.000 0.843 14 A CB -0.142 18.936 19.000 0.129 0.000 0.873 14 A HN 1.773 nan 8.150 nan 0.000 0.492 15 A N 0.632 123.506 122.820 0.089 0.000 1.898 15 A HA 0.078 4.398 4.320 0.000 0.000 0.216 15 A C 1.284 178.883 177.584 0.024 0.000 1.181 15 A CA 1.510 53.571 52.037 0.041 0.000 0.620 15 A CB -0.102 18.917 19.000 0.031 0.000 0.819 15 A HN 0.623 nan 8.150 nan 0.000 0.442 16 K N -3.461 116.962 120.400 0.038 0.000 2.367 16 K HA 0.637 4.957 4.320 0.000 0.000 0.272 16 K C -0.004 176.614 176.600 0.029 0.000 1.046 16 K CA -0.831 55.472 56.287 0.026 0.000 0.895 16 K CB 1.353 33.866 32.500 0.021 0.000 1.512 16 K HN 0.112 nan 8.250 nan 0.000 0.433 17 R N -0.745 119.767 120.500 0.020 0.000 3.772 17 R HA -0.289 4.051 4.340 0.000 0.000 0.480 17 R C 1.667 177.977 176.300 0.016 0.000 0.241 17 R CA 1.737 57.847 56.100 0.016 0.000 1.508 17 R CB -1.901 28.409 30.300 0.018 0.000 0.956 17 R HN 0.610 nan 8.270 nan 0.000 0.583 18 L N 0.062 121.293 121.223 0.014 0.000 2.056 18 L HA -0.096 4.244 4.340 0.000 0.000 0.207 18 L C 2.618 179.500 176.870 0.020 0.000 1.078 18 L CA 1.766 56.614 54.840 0.012 0.000 0.749 18 L CB -0.871 41.191 42.059 0.004 0.000 0.901 18 L HN 0.846 nan 8.230 nan 0.000 0.433 19 G N 0.163 108.982 108.800 0.032 0.000 2.446 19 G HA2 -0.326 3.634 3.960 0.000 0.000 0.217 19 G HA3 -0.326 3.634 3.960 0.000 0.000 0.217 19 G C 1.735 176.658 174.900 0.038 0.000 1.168 19 G CA 0.979 46.105 45.100 0.043 0.000 0.771 19 G HN 0.298 nan 8.290 nan 0.000 0.551 20 R N 0.162 120.682 120.500 0.034 0.000 2.083 20 R HA -0.072 4.268 4.340 0.000 0.000 0.237 20 R C 2.664 178.974 176.300 0.016 0.000 1.137 20 R CA 1.884 57.997 56.100 0.023 0.000 0.951 20 R CB -0.591 29.718 30.300 0.015 0.000 0.851 20 R HN 0.325 nan 8.270 nan 0.000 0.434 21 S N -0.011 115.698 115.700 0.015 0.000 2.382 21 S HA -0.083 4.387 4.470 0.000 0.000 0.228 21 S C 1.874 176.483 174.600 0.016 0.000 1.027 21 S CA 1.295 59.503 58.200 0.014 0.000 0.991 21 S CB -0.172 63.036 63.200 0.012 0.000 0.823 21 S HN 0.384 nan 8.310 nan 0.000 0.469 22 I N 1.318 121.896 120.570 0.012 0.000 2.202 22 I HA -0.124 4.046 4.170 0.000 0.000 0.242 22 I C 2.758 178.874 176.117 -0.001 0.000 1.091 22 I CA 1.058 62.359 61.300 0.001 0.000 1.368 22 I CB -0.516 37.481 38.000 -0.005 0.000 1.058 22 I HN 0.340 nan 8.210 nan 0.000 0.410 23 A N 0.486 123.314 122.820 0.014 0.000 1.908 23 A HA -0.255 4.065 4.320 0.000 0.000 0.218 23 A C 2.207 179.822 177.584 0.051 0.000 1.181 23 A CA 1.924 53.977 52.037 0.028 0.000 0.627 23 A CB -0.645 18.377 19.000 0.037 0.000 0.818 23 A HN 0.451 nan 8.150 nan 0.000 0.445 24 E N -0.861 119.362 120.200 0.037 0.000 2.072 24 E HA -0.089 4.261 4.350 0.000 0.000 0.191 24 E C 2.180 178.834 176.600 0.090 0.000 0.985 24 E CA 0.751 57.183 56.400 0.052 0.000 0.801 24 E CB -0.380 29.333 29.700 0.023 0.000 0.750 24 E HN 0.610 nan 8.360 nan 0.000 0.452 25 G N 1.124 109.958 108.800 0.057 0.000 2.418 25 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 25 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 25 G C 1.567 176.508 174.900 0.068 0.000 1.158 25 G CA 0.502 45.636 45.100 0.056 0.000 0.771 25 G HN 0.082 nan 8.290 nan 0.000 0.545 26 L N -0.621 120.622 121.223 0.034 0.000 2.056 26 L HA -0.065 4.275 4.340 0.000 0.000 0.207 26 L C 2.668 179.645 176.870 0.179 0.000 1.078 26 L CA 1.157 55.997 54.840 0.001 0.000 0.749 26 L CB -0.484 41.431 42.059 -0.239 0.000 0.901 26 L HN 0.303 nan 8.230 nan 0.000 0.433 27 H N 0.394 119.503 119.070 0.065 0.000 2.387 27 H HA -0.134 4.422 4.556 -0.000 0.000 0.299 27 H C 2.034 177.401 175.328 0.064 0.000 1.090 27 H CA 1.481 57.571 56.048 0.069 0.000 1.332 27 H CB 0.382 30.166 29.762 0.037 0.000 1.386 27 H HN 0.331 nan 8.280 nan 0.000 0.516 28 A N 0.782 123.695 122.820 0.154 0.000 2.121 28 A HA -0.086 4.234 4.320 0.000 0.000 0.218 28 A C 1.971 179.577 177.584 0.037 0.000 1.154 28 A CA 1.106 53.197 52.037 0.090 0.000 0.679 28 A CB -0.054 19.003 19.000 0.096 0.000 0.795 28 A HN 0.375 nan 8.150 nan 0.000 0.458 29 E N -1.555 118.685 120.200 0.068 0.000 2.474 29 E HA 0.215 4.565 4.350 0.000 0.000 0.195 29 E C 1.211 177.786 176.600 -0.042 0.000 1.039 29 E CA 0.704 57.141 56.400 0.063 0.000 0.881 29 E CB 0.280 30.088 29.700 0.180 0.000 0.970 29 E HN 0.742 nan 8.360 nan 0.000 0.486 30 G N 0.665 109.401 108.800 -0.107 0.000 2.192 30 G HA2 -0.247 3.713 3.960 0.000 0.000 0.193 30 G HA3 -0.247 3.713 3.960 0.000 0.000 0.193 30 G C -0.072 174.652 174.900 -0.293 0.000 0.999 30 G CA -0.423 44.536 45.100 -0.235 0.000 0.659 30 G HN 0.196 nan 8.290 nan 0.000 0.503 31 Y N 1.632 121.796 120.300 -0.226 0.000 2.497 31 Y HA 0.461 5.011 4.550 0.000 0.000 0.334 31 Y C 1.151 176.871 175.900 -0.299 0.000 1.199 31 Y CA 0.586 58.549 58.100 -0.228 0.000 1.425 31 Y CB 0.869 39.245 38.460 -0.140 0.000 1.291 31 Y HN 0.451 nan 8.280 nan 0.000 0.562 32 A N 3.061 125.705 122.820 -0.292 0.000 2.354 32 A HA 0.603 4.923 4.320 0.000 0.000 0.269 32 A C -0.890 176.460 177.584 -0.389 0.000 1.109 32 A CA -0.516 51.195 52.037 -0.543 0.000 0.800 32 A CB 0.282 18.426 19.000 -1.427 0.000 1.045 32 A HN 0.523 nan 8.150 nan 0.000 0.489 33 V N 1.730 121.555 119.914 -0.150 0.000 2.531 33 V HA 0.314 4.434 4.120 0.000 0.000 0.301 33 V C -0.260 175.978 176.094 0.240 0.000 1.034 33 V CA -0.720 61.614 62.300 0.057 0.000 0.865 33 V CB 1.393 33.286 31.823 0.118 0.000 0.995 33 V HN 1.042 nan 8.190 nan 0.000 0.424 34 C N 7.342 126.808 119.300 0.277 0.000 2.246 34 C HA 0.609 5.069 4.460 0.000 0.000 0.329 34 C C 0.097 175.216 174.990 0.216 0.000 1.221 34 C CA -0.573 58.632 59.018 0.312 0.000 1.697 34 C CB -1.299 26.638 27.740 0.329 0.000 2.312 34 C HN 0.806 nan 8.230 nan 0.000 0.509 35 L N 8.019 129.360 121.223 0.197 0.000 2.270 35 L HA 0.333 4.673 4.340 0.000 0.000 0.286 35 L C 0.882 177.893 176.870 0.235 0.000 1.059 35 L CA -0.058 54.894 54.840 0.186 0.000 0.839 35 L CB -0.099 42.044 42.059 0.142 0.000 1.221 35 L HN 0.722 nan 8.230 nan 0.000 0.431 36 H N 4.699 123.858 119.070 0.147 0.000 2.652 36 H HA 0.248 4.804 4.556 0.000 0.000 0.349 36 H C -1.314 174.137 175.328 0.204 0.000 1.099 36 H CA -0.138 55.982 56.048 0.121 0.000 1.417 36 H CB 1.055 30.856 29.762 0.064 0.000 1.457 36 H HN 0.565 nan 8.280 nan 0.000 0.568 37 Y N 2.031 121.854 120.300 -0.794 0.000 2.615 37 Y HA 0.270 4.820 4.550 -0.000 0.000 0.341 37 Y C 0.191 175.774 175.900 -0.528 0.000 1.089 37 Y CA -0.963 56.831 58.100 -0.511 0.000 1.049 37 Y CB 1.151 39.505 38.460 -0.177 0.000 1.296 37 Y HN 0.702 nan 8.280 nan 0.000 0.470 38 H N 0.882 119.857 119.070 -0.159 0.000 2.336 38 H HA 0.406 4.962 4.556 0.000 0.000 0.307 38 H C 0.873 176.270 175.328 0.115 0.000 1.056 38 H CA 0.158 56.166 56.048 -0.068 0.000 1.471 38 H CB 0.689 30.496 29.762 0.075 0.000 1.502 38 H HN 0.762 nan 8.280 nan 0.000 0.630 39 R N 0.186 120.687 120.500 0.001 0.000 2.307 39 R HA 0.204 4.544 4.340 0.000 0.000 0.200 39 R C 0.372 176.701 176.300 0.049 0.000 0.893 39 R CA 0.110 56.164 56.100 -0.076 0.000 1.042 39 R CB 0.806 31.004 30.300 -0.170 0.000 1.059 39 R HN 0.016 nan 8.270 nan 0.000 0.530 40 S N 1.532 117.295 115.700 0.105 0.000 3.812 40 S HA 0.235 4.705 4.470 0.000 0.000 0.195 40 S C 1.007 175.463 174.600 -0.241 0.000 1.460 40 S CA -0.257 57.932 58.200 -0.018 0.000 1.052 40 S CB 0.931 64.138 63.200 0.011 0.000 1.385 40 S HN 0.316 nan 8.310 nan 0.000 0.490 41 A N 2.353 124.972 122.820 -0.336 0.000 1.865 41 A HA -0.029 4.291 4.320 0.000 0.000 0.217 41 A C 2.354 179.673 177.584 -0.442 0.000 1.191 41 A CA 1.742 53.352 52.037 -0.711 0.000 0.623 41 A CB -1.085 17.727 19.000 -0.314 0.000 0.826 41 A HN 0.689 nan 8.150 nan 0.000 0.444 42 A N -0.194 122.488 122.820 -0.230 0.000 1.859 42 A HA -0.230 4.090 4.320 0.000 0.000 0.217 42 A C 1.893 179.387 177.584 -0.150 0.000 1.198 42 A CA 2.203 54.148 52.037 -0.153 0.000 0.629 42 A CB -0.735 18.209 19.000 -0.094 0.000 0.830 42 A HN 0.540 nan 8.150 nan 0.000 0.446 43 E N -0.087 120.032 120.200 -0.136 0.000 2.085 43 E HA -0.046 4.304 4.350 0.000 0.000 0.194 43 E C 2.269 178.799 176.600 -0.117 0.000 0.994 43 E CA 1.420 57.761 56.400 -0.098 0.000 0.801 43 E CB -0.470 29.192 29.700 -0.063 0.000 0.743 43 E HN 0.600 nan 8.360 nan 0.000 0.453 44 A N 1.397 124.101 122.820 -0.193 0.000 1.858 44 A HA -0.234 4.086 4.320 0.000 0.000 0.216 44 A C 1.891 179.382 177.584 -0.154 0.000 1.190 44 A CA 1.763 53.689 52.037 -0.184 0.000 0.617 44 A CB -0.615 18.183 19.000 -0.338 0.000 0.827 44 A HN 0.165 nan 8.150 nan 0.000 0.443 45 N N 0.452 119.025 118.700 -0.210 0.000 2.166 45 N HA -0.115 4.625 4.740 0.000 0.000 0.186 45 N C 1.868 177.330 175.510 -0.081 0.000 1.019 45 N CA 1.504 54.477 53.050 -0.128 0.000 0.856 45 N CB -0.562 37.843 38.487 -0.135 0.000 0.993 45 N HN 0.495 nan 8.380 nan 0.000 0.426 46 A N 1.199 123.969 122.820 -0.083 0.000 1.902 46 A HA -0.085 4.235 4.320 0.000 0.000 0.217 46 A C 2.243 179.797 177.584 -0.050 0.000 1.181 46 A CA 0.910 52.913 52.037 -0.058 0.000 0.623 46 A CB -0.684 18.283 19.000 -0.054 0.000 0.818 46 A HN 0.228 nan 8.150 nan 0.000 0.443 47 L N -0.222 120.968 121.223 -0.054 0.000 2.046 47 L HA -0.099 4.241 4.340 0.000 0.000 0.208 47 L C 2.543 179.381 176.870 -0.053 0.000 1.077 47 L CA 2.580 57.391 54.840 -0.050 0.000 0.747 47 L CB -0.842 41.194 42.059 -0.039 0.000 0.896 47 L HN 0.329 nan 8.230 nan 0.000 0.432 48 S N -0.841 114.837 115.700 -0.037 0.000 2.370 48 S HA -0.189 4.281 4.470 0.000 0.000 0.226 48 S C 2.162 176.752 174.600 -0.017 0.000 1.033 48 S CA 1.271 59.462 58.200 -0.015 0.000 1.011 48 S CB -0.501 62.700 63.200 0.002 0.000 0.852 48 S HN 0.690 nan 8.310 nan 0.000 0.457 49 A N 0.631 123.438 122.820 -0.022 0.000 1.865 49 A HA -0.115 4.205 4.320 0.000 0.000 0.217 49 A C 2.386 179.959 177.584 -0.020 0.000 1.191 49 A CA 2.469 54.497 52.037 -0.014 0.000 0.623 49 A CB -1.720 17.269 19.000 -0.018 0.000 0.826 49 A HN 0.586 nan 8.150 nan 0.000 0.444 50 T N 0.607 115.138 114.554 -0.038 0.000 2.684 50 T HA -0.144 4.206 4.350 0.000 0.000 0.267 50 T C 1.817 176.474 174.700 -0.072 0.000 1.036 50 T CA 1.671 63.743 62.100 -0.046 0.000 1.148 50 T CB -0.443 68.392 68.868 -0.055 0.000 0.863 50 T HN 0.379 nan 8.240 nan 0.000 0.436 51 L N 0.923 122.064 121.223 -0.137 0.000 2.072 51 L HA -0.052 4.288 4.340 0.000 0.000 0.205 51 L C 2.607 179.450 176.870 -0.044 0.000 1.079 51 L CA 0.914 55.579 54.840 -0.291 0.000 0.752 51 L CB -0.609 41.141 42.059 -0.517 0.000 0.906 51 L HN 0.217 nan 8.230 nan 0.000 0.436 52 N N 0.467 119.182 118.700 0.024 0.000 2.223 52 N HA -0.137 4.603 4.740 0.000 0.000 0.185 52 N C 1.870 177.426 175.510 0.077 0.000 1.016 52 N CA 1.433 54.537 53.050 0.091 0.000 0.863 52 N CB -0.100 38.438 38.487 0.084 0.000 0.983 52 N HN 0.317 nan 8.380 nan 0.000 0.429 53 A N 1.579 124.425 122.820 0.043 0.000 1.898 53 A HA -0.084 4.236 4.320 0.000 0.000 0.216 53 A C 2.277 179.895 177.584 0.055 0.000 1.181 53 A CA 0.993 53.054 52.037 0.040 0.000 0.620 53 A CB -0.344 18.668 19.000 0.021 0.000 0.819 53 A HN 0.208 nan 8.150 nan 0.000 0.442 54 R N -1.599 118.943 120.500 0.069 0.000 2.092 54 R HA 0.029 4.369 4.340 0.000 0.000 0.231 54 R C 0.825 177.197 176.300 0.120 0.000 1.119 54 R CA 1.237 57.397 56.100 0.101 0.000 0.970 54 R CB -0.002 30.388 30.300 0.150 0.000 0.864 54 R HN 0.373 nan 8.270 nan 0.000 0.440 55 R N 0.363 120.956 120.500 0.156 0.000 2.605 55 R HA 0.240 4.580 4.340 0.000 0.000 0.291 55 R C -2.843 173.548 176.300 0.151 0.000 1.226 55 R CA -1.880 54.303 56.100 0.137 0.000 0.981 55 R CB 1.665 32.041 30.300 0.126 0.000 1.215 55 R HN -0.157 nan 8.270 nan 0.000 0.428 56 P HA -0.014 nan 4.420 nan 0.000 0.264 56 P C -0.607 176.800 177.300 0.179 0.000 1.183 56 P CA 0.420 63.596 63.100 0.127 0.000 0.763 56 P CB 0.473 32.230 31.700 0.094 0.000 0.807 57 N N 1.453 120.288 118.700 0.224 0.000 2.738 57 N HA -0.177 4.563 4.740 0.000 0.000 0.249 57 N C 0.012 175.828 175.510 0.510 0.000 1.047 57 N CA 1.188 54.453 53.050 0.358 0.000 0.707 57 N CB -1.527 37.163 38.487 0.339 0.000 0.937 57 N HN 0.353 nan 8.380 nan 0.000 0.545 58 S N -2.265 113.680 115.700 0.407 0.000 2.603 58 S HA 0.687 5.157 4.470 0.000 0.000 0.232 58 S C 0.282 175.110 174.600 0.381 0.000 1.016 58 S CA 0.229 58.627 58.200 0.331 0.000 0.976 58 S CB 0.916 64.296 63.200 0.301 0.000 0.921 58 S HN 0.823 nan 8.310 nan 0.000 0.516 59 A N 1.476 124.574 122.820 0.463 0.000 2.517 59 A HA 0.784 5.104 4.320 0.000 0.000 0.297 59 A C -0.844 176.890 177.584 0.250 0.000 1.050 59 A CA -0.970 51.281 52.037 0.356 0.000 0.694 59 A CB 1.014 20.105 19.000 0.152 0.000 1.277 59 A HN 0.873 nan 8.150 nan 0.000 0.400 60 I N -1.010 119.685 120.570 0.208 0.000 3.074 60 I HA 0.940 5.110 4.170 0.000 0.000 0.310 60 I C -0.307 175.855 176.117 0.074 0.000 1.153 60 I CA -0.764 60.529 61.300 -0.012 0.000 0.993 60 I CB 2.583 40.380 38.000 -0.337 0.000 1.237 60 I HN 0.648 nan 8.210 nan 0.000 0.443 61 T N 0.906 115.501 114.554 0.068 0.000 2.841 61 T HA 0.816 5.166 4.350 0.000 0.000 0.283 61 T C -0.737 174.073 174.700 0.183 0.000 1.000 61 T CA -0.657 61.548 62.100 0.176 0.000 0.977 61 T CB 1.711 70.698 68.868 0.198 0.000 0.979 61 T HN 0.562 nan 8.240 nan 0.000 0.446 62 V N 2.832 122.844 119.914 0.164 0.000 2.709 62 V HA 0.550 4.670 4.120 0.000 0.000 0.308 62 V C -0.522 175.366 176.094 -0.344 0.000 1.062 62 V CA -0.922 61.385 62.300 0.012 0.000 0.901 62 V CB 1.904 33.760 31.823 0.055 0.000 1.003 62 V HN 0.963 nan 8.190 nan 0.000 0.425 63 Q N 2.483 121.992 119.800 -0.484 0.000 2.241 63 Q HA 0.806 5.146 4.340 0.000 0.000 0.254 63 Q C -0.768 175.063 176.000 -0.281 0.000 0.917 63 Q CA -0.331 54.974 55.803 -0.832 0.000 0.919 63 Q CB 1.868 30.227 28.738 -0.630 0.000 1.237 63 Q HN 1.042 nan 8.270 nan 0.000 0.434 64 A N 3.527 126.253 122.820 -0.157 0.000 2.555 64 A HA 0.286 4.606 4.320 0.000 0.000 0.297 64 A C -1.553 176.123 177.584 0.153 0.000 1.060 64 A CA -0.765 51.332 52.037 0.101 0.000 0.710 64 A CB 1.275 20.378 19.000 0.171 0.000 1.282 64 A HN 0.661 nan 8.150 nan 0.000 0.399 65 D N 2.181 122.592 120.400 0.019 0.000 2.325 65 D HA 0.380 5.020 4.640 0.000 0.000 0.251 65 D C 0.459 176.688 176.300 -0.119 0.000 1.196 65 D CA -0.029 53.812 54.000 -0.264 0.000 0.866 65 D CB 0.699 41.431 40.800 -0.114 0.000 1.101 65 D HN 0.409 nan 8.370 nan 0.000 0.476 66 L N 2.465 123.605 121.223 -0.139 0.000 2.628 66 L HA 0.107 4.447 4.340 0.000 0.000 0.229 66 L C 1.175 178.048 176.870 0.006 0.000 1.137 66 L CA -0.214 54.602 54.840 -0.040 0.000 0.909 66 L CB -0.046 41.977 42.059 -0.059 0.000 1.137 66 L HN 0.263 nan 8.230 nan 0.000 0.470 67 S N 0.606 116.296 115.700 -0.017 0.000 2.572 67 S HA -0.017 4.453 4.470 0.000 0.000 0.279 67 S C 0.735 175.386 174.600 0.085 0.000 1.341 67 S CA -0.410 57.819 58.200 0.047 0.000 1.043 67 S CB 0.526 63.754 63.200 0.046 0.000 0.887 67 S HN 0.300 nan 8.310 nan 0.000 0.516 68 N N 2.846 121.614 118.700 0.114 0.000 3.193 68 N HA 0.157 4.897 4.740 0.000 0.000 0.312 68 N C -0.595 174.979 175.510 0.107 0.000 1.261 68 N CA -0.152 52.978 53.050 0.132 0.000 1.208 68 N CB -0.844 37.721 38.487 0.131 0.000 1.471 68 N HN 0.487 nan 8.380 nan 0.000 0.548 69 V N -1.973 117.997 119.914 0.093 0.000 3.040 69 V HA 0.881 5.001 4.120 0.000 0.000 0.312 69 V C 0.129 176.262 176.094 0.065 0.000 1.115 69 V CA -1.607 60.738 62.300 0.074 0.000 0.998 69 V CB 1.141 33.005 31.823 0.068 0.000 1.042 69 V HN 0.202 nan 8.190 nan 0.000 0.433 70 A N 2.212 125.064 122.820 0.053 0.000 2.388 70 A HA 0.743 5.063 4.320 0.000 0.000 0.257 70 A C 0.584 178.191 177.584 0.039 0.000 1.095 70 A CA 0.420 52.482 52.037 0.041 0.000 0.791 70 A CB 0.058 19.079 19.000 0.034 0.000 1.029 70 A HN 1.613 nan 8.150 nan 0.000 0.489 71 T N -0.725 113.848 114.554 0.032 0.000 2.949 71 T HA 0.748 5.098 4.350 0.000 0.000 0.287 71 T C 0.130 174.845 174.700 0.025 0.000 1.034 71 T CA -0.158 61.962 62.100 0.033 0.000 1.018 71 T CB 1.415 70.304 68.868 0.036 0.000 1.135 71 T HN 1.465 nan 8.240 nan 0.000 0.532 72 A N 2.373 125.209 122.820 0.026 0.000 2.440 72 A HA 0.612 4.932 4.320 0.000 0.000 0.251 72 A C -1.414 176.179 177.584 0.015 0.000 1.089 72 A CA -1.121 50.928 52.037 0.020 0.000 0.779 72 A CB -0.921 18.091 19.000 0.021 0.000 1.022 72 A HN 0.830 nan 8.150 nan 0.000 0.492 82 P HA 0.472 nan 4.420 nan 0.000 0.274 82 P C -0.641 176.665 177.300 0.009 0.000 1.231 82 P CA -0.336 62.771 63.100 0.012 0.000 0.790 82 P CB 0.769 32.479 31.700 0.016 0.000 0.951 83 V N 2.025 121.944 119.914 0.008 0.000 2.383 83 V HA 0.258 4.378 4.120 0.000 0.000 0.275 83 V C 0.952 177.049 176.094 0.005 0.000 1.036 83 V CA -0.431 61.868 62.300 -0.001 0.000 0.889 83 V CB 0.621 32.439 31.823 -0.009 0.000 0.985 83 V HN 0.768 nan 8.190 nan 0.000 0.459 84 T N 2.398 116.954 114.554 0.003 0.000 2.828 84 T HA 0.283 4.633 4.350 0.000 0.000 0.290 84 T C 1.065 175.767 174.700 0.003 0.000 1.019 84 T CA -0.410 61.700 62.100 0.016 0.000 1.031 84 T CB 1.048 69.931 68.868 0.024 0.000 1.001 84 T HN 0.376 nan 8.240 nan 0.000 0.531 85 L N 1.150 122.403 121.223 0.049 0.000 2.042 85 L HA 0.051 4.391 4.340 0.000 0.000 0.210 85 L C 2.093 178.962 176.870 -0.002 0.000 1.076 85 L CA 1.804 56.694 54.840 0.084 0.000 0.749 85 L CB -1.451 40.746 42.059 0.230 0.000 0.893 85 L HN 0.813 nan 8.230 nan 0.000 0.432 86 F N 0.295 120.009 119.950 -0.394 0.000 2.069 86 F HA -0.247 4.280 4.527 0.000 0.000 0.298 86 F C 2.276 177.873 175.800 -0.337 0.000 1.113 86 F CA 2.379 59.917 58.000 -0.769 0.000 1.214 86 F CB -1.108 37.166 39.000 -1.211 0.000 0.978 86 F HN 0.119 nan 8.300 nan 0.000 0.474 87 T N 1.337 115.593 114.554 -0.496 0.000 2.665 87 T HA -0.226 4.124 4.350 0.000 0.000 0.268 87 T C 2.059 176.558 174.700 -0.336 0.000 1.035 87 T CA 1.924 63.744 62.100 -0.467 0.000 1.151 87 T CB -0.371 68.384 68.868 -0.189 0.000 0.862 87 T HN 0.301 nan 8.240 nan 0.000 0.438 88 R N 0.093 120.477 120.500 -0.193 0.000 2.105 88 R HA -0.063 4.277 4.340 0.000 0.000 0.239 88 R C 2.761 178.991 176.300 -0.117 0.000 1.135 88 R CA 1.369 57.403 56.100 -0.112 0.000 0.967 88 R CB -0.840 29.434 30.300 -0.043 0.000 0.861 88 R HN 0.408 nan 8.270 nan 0.000 0.442 89 C N -0.015 119.197 119.300 -0.146 0.000 2.446 89 C HA 0.002 4.462 4.460 0.000 0.000 0.277 89 C C 2.943 177.838 174.990 -0.159 0.000 1.275 89 C CA 0.640 59.600 59.018 -0.097 0.000 1.727 89 C CB -0.875 26.881 27.740 0.026 0.000 2.010 89 C HN 0.576 nan 8.230 nan 0.000 0.486 90 A N 0.627 123.228 122.820 -0.364 0.000 1.933 90 A HA -0.208 4.112 4.320 0.000 0.000 0.218 90 A C 1.980 179.459 177.584 -0.175 0.000 1.175 90 A CA 1.671 53.499 52.037 -0.349 0.000 0.628 90 A CB -0.543 18.080 19.000 -0.627 0.000 0.814 90 A HN 0.719 nan 8.150 nan 0.000 0.444 91 E N -0.260 119.846 120.200 -0.156 0.000 2.150 91 E HA -0.085 4.265 4.350 0.000 0.000 0.193 91 E C 1.880 178.476 176.600 -0.006 0.000 0.985 91 E CA 0.699 57.056 56.400 -0.071 0.000 0.814 91 E CB -0.227 29.430 29.700 -0.070 0.000 0.752 91 E HN 0.623 nan 8.360 nan 0.000 0.466 92 L N 0.404 121.627 121.223 0.001 0.000 2.017 92 L HA -0.191 4.149 4.340 0.000 0.000 0.208 92 L C 2.421 179.356 176.870 0.109 0.000 1.073 92 L CA 0.918 55.793 54.840 0.058 0.000 0.745 92 L CB -0.368 41.717 42.059 0.043 0.000 0.894 92 L HN 0.081 nan 8.230 nan 0.000 0.432 93 V N -0.105 119.875 119.914 0.110 0.000 2.358 93 V HA -0.249 3.871 4.120 0.000 0.000 0.246 93 V C 2.744 178.994 176.094 0.260 0.000 1.047 93 V CA 1.645 64.068 62.300 0.205 0.000 1.035 93 V CB -0.929 31.005 31.823 0.185 0.000 0.658 93 V HN 0.472 nan 8.190 nan 0.000 0.452 94 A N 0.304 123.206 122.820 0.137 0.000 1.940 94 A HA -0.194 4.126 4.320 0.000 0.000 0.219 94 A C 2.438 180.127 177.584 0.175 0.000 1.176 94 A CA 2.242 54.359 52.037 0.134 0.000 0.631 94 A CB -0.836 18.179 19.000 0.025 0.000 0.814 94 A HN 0.600 nan 8.150 nan 0.000 0.446 95 A N -1.098 121.800 122.820 0.130 0.000 1.940 95 A HA -0.196 4.124 4.320 0.000 0.000 0.219 95 A C 2.291 179.960 177.584 0.141 0.000 1.176 95 A CA 1.767 53.867 52.037 0.105 0.000 0.631 95 A CB -1.247 17.797 19.000 0.073 0.000 0.814 95 A HN 0.626 nan 8.150 nan 0.000 0.446 96 C N -2.420 117.009 119.300 0.214 0.000 2.446 96 C HA -0.054 4.406 4.460 0.000 0.000 0.277 96 C C 2.476 177.578 174.990 0.187 0.000 1.275 96 C CA 0.870 60.044 59.018 0.260 0.000 1.727 96 C CB -1.604 26.269 27.740 0.222 0.000 2.010 96 C HN 0.714 nan 8.230 nan 0.000 0.486 97 Y N 1.198 121.592 120.300 0.156 0.000 2.200 97 Y HA -0.166 4.383 4.550 -0.000 0.000 0.290 97 Y C 2.822 178.777 175.900 0.091 0.000 1.137 97 Y CA 1.970 60.143 58.100 0.121 0.000 1.163 97 Y CB -1.043 37.458 38.460 0.067 0.000 0.988 97 Y HN 0.251 nan 8.280 nan 0.000 0.518 98 T N -1.598 113.080 114.554 0.206 0.000 2.720 98 T HA -0.264 4.086 4.350 0.000 0.000 0.268 98 T C 1.534 176.248 174.700 0.023 0.000 1.037 98 T CA 2.111 64.269 62.100 0.096 0.000 1.144 98 T CB -0.439 68.468 68.868 0.066 0.000 0.864 98 T HN 0.463 nan 8.240 nan 0.000 0.444 99 H N -1.540 117.462 119.070 -0.112 0.000 2.415 99 H HA 0.060 4.616 4.556 0.000 0.000 0.297 99 H C 1.212 176.342 175.328 -0.331 0.000 1.048 99 H CA 1.110 56.945 56.048 -0.354 0.000 1.365 99 H CB 0.251 29.577 29.762 -0.727 0.000 1.421 99 H HN 0.313 nan 8.280 nan 0.000 0.533 100 W N -1.063 120.307 121.300 0.116 0.000 2.534 100 W HA 0.362 5.022 4.660 0.000 0.000 0.339 100 W C 1.052 177.561 176.519 -0.016 0.000 0.961 100 W CA 0.719 58.095 57.345 0.051 0.000 1.545 100 W CB 0.403 29.908 29.460 0.076 0.000 1.104 100 W HN 0.419 nan 8.180 nan 0.000 0.538 101 G N 2.483 111.384 108.800 0.169 0.000 2.162 101 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 101 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 101 G C 0.258 175.141 174.900 -0.028 0.000 0.976 101 G CA 0.764 45.938 45.100 0.124 0.000 0.655 101 G HN 0.341 nan 8.290 nan 0.000 0.533 102 R N -2.353 117.951 120.500 -0.326 0.000 2.712 102 R HA 0.683 5.023 4.340 0.000 0.000 0.272 102 R C -1.526 174.347 176.300 -0.712 0.000 1.032 102 R CA -0.466 55.271 56.100 -0.605 0.000 0.874 102 R CB 0.966 31.169 30.300 -0.162 0.000 1.256 102 R HN 0.703 nan 8.270 nan 0.000 0.468 103 C N 1.732 120.698 119.300 -0.556 0.000 2.620 103 C HA 0.403 4.863 4.460 0.000 0.000 0.356 103 C C -0.111 174.984 174.990 0.175 0.000 1.082 103 C CA -0.383 58.570 59.018 -0.108 0.000 1.293 103 C CB 0.891 28.624 27.740 -0.013 0.000 1.836 103 C HN 0.970 nan 8.230 nan 0.000 0.453 104 D N 2.243 122.822 120.400 0.298 0.000 2.379 104 D HA 0.136 4.776 4.640 0.000 0.000 0.218 104 D C 0.211 176.873 176.300 0.604 0.000 1.006 104 D CA 0.909 55.150 54.000 0.402 0.000 0.893 104 D CB 0.941 41.823 40.800 0.137 0.000 1.019 104 D HN 0.376 nan 8.370 nan 0.000 0.503 105 V N 1.806 121.980 119.914 0.433 0.000 2.656 105 V HA 0.344 4.464 4.120 0.000 0.000 0.307 105 V C -0.989 175.178 176.094 0.122 0.000 1.051 105 V CA -0.888 61.522 62.300 0.182 0.000 0.893 105 V CB 2.792 34.574 31.823 -0.068 0.000 0.999 105 V HN -0.023 nan 8.190 nan 0.000 0.426 106 L N 6.133 127.276 121.223 -0.132 0.000 2.356 106 L HA 0.777 5.117 4.340 0.000 0.000 0.277 106 L C -0.913 175.872 176.870 -0.141 0.000 0.996 106 L CA -0.116 54.641 54.840 -0.139 0.000 0.822 106 L CB 1.970 43.837 42.059 -0.320 0.000 1.256 106 L HN 0.408 nan 8.230 nan 0.000 0.413 107 V N 5.124 124.994 119.914 -0.074 0.000 2.326 107 V HA 0.430 4.550 4.120 0.000 0.000 0.281 107 V C -0.167 175.902 176.094 -0.041 0.000 1.015 107 V CA -0.693 61.569 62.300 -0.064 0.000 0.823 107 V CB 1.107 32.899 31.823 -0.051 0.000 1.009 107 V HN 0.723 nan 8.190 nan 0.000 0.436 108 N N 3.978 122.648 118.700 -0.051 0.000 2.508 108 N HA 0.086 4.826 4.740 0.000 0.000 0.253 108 N C 0.715 176.214 175.510 -0.018 0.000 1.145 108 N CA 0.199 53.227 53.050 -0.037 0.000 0.973 108 N CB 0.789 39.250 38.487 -0.043 0.000 1.305 108 N HN 0.770 nan 8.380 nan 0.000 0.506 109 N N 1.317 120.018 118.700 0.002 0.000 2.516 109 N HA 0.072 4.812 4.740 0.000 0.000 0.197 109 N C 0.122 175.660 175.510 0.046 0.000 1.064 109 N CA -0.177 52.886 53.050 0.022 0.000 0.866 109 N CB 0.275 38.781 38.487 0.032 0.000 1.255 109 N HN 0.381 nan 8.380 nan 0.000 0.447 110 A N 0.322 123.179 122.820 0.061 0.000 2.567 110 A HA 0.405 4.725 4.320 0.000 0.000 0.240 110 A C -0.010 177.623 177.584 0.082 0.000 1.053 110 A CA 0.484 52.581 52.037 0.099 0.000 0.755 110 A CB -0.165 18.902 19.000 0.111 0.000 0.978 110 A HN 0.286 nan 8.150 nan 0.000 0.507 111 S N 1.396 117.165 115.700 0.115 0.000 2.605 111 S HA 0.510 4.980 4.470 0.000 0.000 0.279 111 S C -0.369 174.335 174.600 0.173 0.000 1.166 111 S CA -0.055 58.222 58.200 0.128 0.000 0.975 111 S CB 0.586 63.864 63.200 0.129 0.000 1.111 111 S HN 1.742 nan 8.310 nan 0.000 0.465 112 S N 3.336 119.140 115.700 0.173 0.000 2.610 112 S HA 0.832 5.302 4.470 0.000 0.000 0.273 112 S C -0.697 174.016 174.600 0.188 0.000 1.274 112 S CA -0.559 57.760 58.200 0.198 0.000 1.023 112 S CB 1.014 64.329 63.200 0.192 0.000 0.962 112 S HN 1.114 nan 8.310 nan 0.000 0.523 113 F N 2.809 122.724 119.950 -0.059 0.000 3.152 113 F HA 0.535 5.061 4.527 -0.000 0.000 0.367 113 F C -1.828 173.993 175.800 0.035 0.000 1.272 113 F CA -0.712 57.186 58.000 -0.170 0.000 1.172 113 F CB 0.592 39.459 39.000 -0.223 0.000 1.552 113 F HN 0.819 nan 8.300 nan 0.000 0.616 114 Y N 3.073 123.169 120.300 -0.340 0.000 2.677 114 Y HA 0.770 5.320 4.550 0.000 0.000 0.334 114 Y C -3.258 172.170 175.900 -0.786 0.000 1.196 114 Y CA -3.302 54.521 58.100 -0.460 0.000 1.059 114 Y CB 0.370 38.697 38.460 -0.223 0.000 1.315 114 Y HN 0.228 nan 8.280 nan 0.000 0.455 115 P HA 0.171 nan 4.420 nan 0.000 0.268 115 P C -0.333 176.773 177.300 -0.324 0.000 1.204 115 P CA 0.121 62.679 63.100 -0.902 0.000 0.768 115 P CB 0.585 31.938 31.700 -0.578 0.000 0.842 116 T N 0.386 114.772 114.554 -0.281 0.000 3.327 116 T HA 0.444 4.794 4.350 0.000 0.000 0.373 116 T C -2.724 171.928 174.700 -0.080 0.000 1.589 116 T CA -2.403 59.639 62.100 -0.098 0.000 1.497 116 T CB -0.105 68.740 68.868 -0.039 0.000 1.032 116 T HN 0.063 nan 8.240 nan 0.000 0.640 117 P HA 0.294 nan 4.420 nan 0.000 0.271 117 P C 0.748 178.037 177.300 -0.017 0.000 1.218 117 P CA -0.614 62.456 63.100 -0.049 0.000 0.780 117 P CB 0.941 32.613 31.700 -0.047 0.000 0.901 118 L N 0.971 122.191 121.223 -0.004 0.000 2.270 118 L HA 0.098 4.438 4.340 0.000 0.000 0.210 118 L C 0.741 177.612 176.870 0.003 0.000 1.104 118 L CA 0.751 55.594 54.840 0.005 0.000 0.804 118 L CB -0.223 41.843 42.059 0.012 0.000 0.937 118 L HN 0.280 nan 8.230 nan 0.000 0.450 119 L N -0.160 121.063 121.223 0.000 0.000 2.346 119 L HA 0.391 4.731 4.340 0.000 0.000 0.276 119 L C 0.107 176.974 176.870 -0.003 0.000 1.006 119 L CA -0.957 53.884 54.840 0.001 0.000 0.817 119 L CB 1.794 43.856 42.059 0.004 0.000 1.272 119 L HN 0.087 nan 8.230 nan 0.000 0.421 133 R N -0.160 120.344 120.500 0.006 0.000 2.112 133 R HA -0.034 4.306 4.340 0.000 0.000 0.216 133 R C 1.627 177.937 176.300 0.016 0.000 1.080 133 R CA 0.865 56.971 56.100 0.011 0.000 0.996 133 R CB 0.264 30.569 30.300 0.009 0.000 0.902 133 R HN 0.499 nan 8.270 nan 0.000 0.449 134 E N 0.794 121.003 120.200 0.014 0.000 2.110 134 E HA -0.174 4.176 4.350 0.000 0.000 0.193 134 E C 1.879 178.494 176.600 0.024 0.000 0.988 134 E CA 1.118 57.530 56.400 0.019 0.000 0.804 134 E CB -0.208 29.502 29.700 0.016 0.000 0.745 134 E HN 0.362 nan 8.360 nan 0.000 0.458 135 A N 2.201 125.030 122.820 0.015 0.000 1.915 135 A HA -0.248 4.072 4.320 0.000 0.000 0.220 135 A C 2.289 179.895 177.584 0.037 0.000 1.198 135 A CA 2.542 54.586 52.037 0.012 0.000 0.647 135 A CB -0.817 18.181 19.000 -0.004 0.000 0.825 135 A HN 0.445 nan 8.150 nan 0.000 0.456 136 M N -2.695 116.929 119.600 0.041 0.000 2.618 136 M HA 0.271 4.751 4.480 0.000 0.000 0.240 136 M C 1.282 177.626 176.300 0.075 0.000 1.123 136 M CA 1.980 57.314 55.300 0.057 0.000 1.060 136 M CB 0.160 32.784 32.600 0.039 0.000 1.535 136 M HN 0.310 nan 8.290 nan 0.000 0.507 137 E N 0.796 121.038 120.200 0.069 0.000 2.357 137 E HA 0.000 4.350 4.350 0.000 0.000 0.202 137 E C 1.955 178.604 176.600 0.082 0.000 0.855 137 E CA 1.305 57.744 56.400 0.065 0.000 1.048 137 E CB 0.203 29.930 29.700 0.046 0.000 1.037 137 E HN 0.564 nan 8.360 nan 0.000 0.499 138 T N -0.860 113.743 114.554 0.082 0.000 2.788 138 T HA -0.098 4.252 4.350 0.000 0.000 0.268 138 T C 1.949 176.741 174.700 0.152 0.000 1.044 138 T CA 1.232 63.393 62.100 0.102 0.000 1.139 138 T CB -0.427 68.491 68.868 0.082 0.000 0.867 138 T HN 0.154 nan 8.240 nan 0.000 0.454 139 A N 1.796 124.719 122.820 0.172 0.000 1.877 139 A HA -0.052 4.268 4.320 0.000 0.000 0.216 139 A C 2.668 180.368 177.584 0.193 0.000 1.186 139 A CA 2.208 54.407 52.037 0.269 0.000 0.620 139 A CB -1.561 17.607 19.000 0.280 0.000 0.822 139 A HN 0.549 nan 8.150 nan 0.000 0.443 140 T N 0.404 115.057 114.554 0.163 0.000 2.652 140 T HA -0.084 4.266 4.350 0.000 0.000 0.267 140 T C 2.209 177.041 174.700 0.220 0.000 1.039 140 T CA 1.887 64.106 62.100 0.198 0.000 1.153 140 T CB -0.511 68.446 68.868 0.149 0.000 0.863 140 T HN 0.607 nan 8.240 nan 0.000 0.428 141 A N 1.227 124.143 122.820 0.160 0.000 1.969 141 A HA -0.108 4.212 4.320 0.000 0.000 0.218 141 A C 2.111 179.786 177.584 0.152 0.000 1.169 141 A CA 1.921 54.047 52.037 0.147 0.000 0.635 141 A CB -0.638 18.427 19.000 0.110 0.000 0.810 141 A HN 0.504 nan 8.150 nan 0.000 0.445 142 D N -0.115 120.380 120.400 0.157 0.000 2.091 142 D HA -0.074 4.566 4.640 0.000 0.000 0.199 142 D C 1.869 178.234 176.300 0.108 0.000 0.980 142 D CA 1.209 55.301 54.000 0.154 0.000 0.831 142 D CB -0.227 40.717 40.800 0.240 0.000 0.987 142 D HN 0.375 nan 8.370 nan 0.000 0.460 143 L N -0.797 120.460 121.223 0.057 0.000 2.027 143 L HA -0.083 4.257 4.340 0.000 0.000 0.206 143 L C 2.382 179.208 176.870 -0.073 0.000 1.074 143 L CA 0.720 55.523 54.840 -0.062 0.000 0.745 143 L CB -0.431 41.517 42.059 -0.184 0.000 0.898 143 L HN 0.043 nan 8.230 nan 0.000 0.433 144 F N 0.285 120.236 119.950 0.001 0.000 2.206 144 F HA -0.062 4.465 4.527 -0.000 0.000 0.298 144 F C 2.384 178.177 175.800 -0.012 0.000 1.090 144 F CA 1.281 59.271 58.000 -0.016 0.000 1.323 144 F CB -0.894 38.093 39.000 -0.022 0.000 1.028 144 F HN -0.014 nan 8.300 nan 0.000 0.492 145 G N -0.513 108.407 108.800 0.199 0.000 2.453 145 G HA2 -0.289 3.671 3.960 0.000 0.000 0.215 145 G HA3 -0.289 3.671 3.960 0.000 0.000 0.215 145 G C 1.829 176.779 174.900 0.084 0.000 1.201 145 G CA 1.279 46.459 45.100 0.133 0.000 0.784 145 G HN 0.429 nan 8.290 nan 0.000 0.545 146 S N 0.750 116.487 115.700 0.063 0.000 2.368 146 S HA -0.091 4.379 4.470 0.000 0.000 0.224 146 S C 2.015 176.628 174.600 0.022 0.000 1.029 146 S CA 1.395 59.620 58.200 0.040 0.000 0.988 146 S CB -0.384 62.852 63.200 0.059 0.000 0.838 146 S HN 0.357 nan 8.310 nan 0.000 0.462 147 N N 1.378 120.078 118.700 -0.000 0.000 2.416 147 N HA 0.271 5.011 4.740 0.000 0.000 0.177 147 N C 1.341 176.822 175.510 -0.049 0.000 1.036 147 N CA 1.109 54.131 53.050 -0.047 0.000 0.901 147 N CB 0.209 38.617 38.487 -0.132 0.000 0.976 147 N HN 0.651 nan 8.380 nan 0.000 0.444 148 A N -0.003 122.818 122.820 0.001 0.000 1.786 148 A HA 0.211 4.531 4.320 0.000 0.000 0.208 148 A C 1.660 179.257 177.584 0.022 0.000 1.787 148 A CA -0.157 51.897 52.037 0.029 0.000 1.125 148 A CB 0.015 19.083 19.000 0.113 0.000 1.082 148 A HN -0.049 nan 8.150 nan 0.000 0.534 149 I N 1.305 121.892 120.570 0.028 0.000 2.202 149 I HA -0.145 4.025 4.170 0.000 0.000 0.242 149 I C 2.910 178.967 176.117 -0.100 0.000 1.091 149 I CA 1.828 63.065 61.300 -0.104 0.000 1.368 149 I CB -1.708 36.256 38.000 -0.060 0.000 1.058 149 I HN 0.359 nan 8.210 nan 0.000 0.410 150 A N 1.790 124.641 122.820 0.052 0.000 1.883 150 A HA -0.124 4.196 4.320 0.000 0.000 0.217 150 A C 0.266 177.898 177.584 0.080 0.000 1.186 150 A CA 1.737 53.848 52.037 0.123 0.000 0.624 150 A CB -2.066 16.980 19.000 0.077 0.000 0.822 150 A HN 0.275 nan 8.150 nan 0.000 0.444 151 P HA -0.225 nan 4.420 nan 0.000 0.216 151 P C 1.487 178.807 177.300 0.034 0.000 1.154 151 P CA 1.544 64.654 63.100 0.017 0.000 0.865 151 P CB -0.219 31.483 31.700 0.004 0.000 0.789 152 Y N -0.460 119.776 120.300 -0.106 0.000 2.070 152 Y HA -0.255 4.295 4.550 0.000 0.000 0.280 152 Y C 2.052 177.950 175.900 -0.003 0.000 1.148 152 Y CA 1.665 59.684 58.100 -0.134 0.000 1.125 152 Y CB -1.193 37.083 38.460 -0.307 0.000 0.975 152 Y HN -0.191 nan 8.280 nan 0.000 0.492 153 F N 0.082 120.030 119.950 -0.004 0.000 2.171 153 F HA -0.210 4.317 4.527 0.000 0.000 0.300 153 F C 2.322 178.099 175.800 -0.038 0.000 1.090 153 F CA 1.257 59.252 58.000 -0.008 0.000 1.293 153 F CB -1.268 37.874 39.000 0.237 0.000 1.013 153 F HN 0.110 nan 8.300 nan 0.000 0.486 154 L N -0.555 120.763 121.223 0.157 0.000 2.017 154 L HA -0.235 4.105 4.340 0.000 0.000 0.208 154 L C 2.458 179.379 176.870 0.085 0.000 1.073 154 L CA 1.229 56.123 54.840 0.091 0.000 0.745 154 L CB -0.639 41.449 42.059 0.048 0.000 0.894 154 L HN 0.086 nan 8.230 nan 0.000 0.432 155 I N -0.282 120.294 120.570 0.011 0.000 2.179 155 I HA -0.332 3.838 4.170 0.000 0.000 0.242 155 I C 2.694 178.844 176.117 0.054 0.000 1.088 155 I CA 1.350 62.652 61.300 0.003 0.000 1.357 155 I CB -0.312 37.656 38.000 -0.054 0.000 1.051 155 I HN 0.261 nan 8.210 nan 0.000 0.409 156 K N 1.265 121.620 120.400 -0.076 0.000 2.020 156 K HA -0.243 4.077 4.320 0.000 0.000 0.212 156 K C 2.217 178.833 176.600 0.027 0.000 1.050 156 K CA 1.839 58.090 56.287 -0.061 0.000 0.929 156 K CB -0.185 32.181 32.500 -0.225 0.000 0.714 156 K HN 0.297 nan 8.250 nan 0.000 0.443 157 A N 0.713 123.552 122.820 0.031 0.000 1.883 157 A HA -0.197 4.123 4.320 0.000 0.000 0.217 157 A C 2.052 179.705 177.584 0.114 0.000 1.186 157 A CA 1.631 53.679 52.037 0.018 0.000 0.624 157 A CB -0.953 18.037 19.000 -0.017 0.000 0.822 157 A HN 0.537 nan 8.150 nan 0.000 0.444 158 F N 0.978 120.948 119.950 0.034 0.000 2.091 158 F HA -0.171 4.356 4.527 0.000 0.000 0.299 158 F C 2.546 178.365 175.800 0.031 0.000 1.103 158 F CA 1.571 59.611 58.000 0.067 0.000 1.228 158 F CB -0.471 38.565 39.000 0.060 0.000 0.984 158 F HN 0.254 nan 8.300 nan 0.000 0.477 159 A N -0.529 122.474 122.820 0.306 0.000 1.902 159 A HA -0.210 4.110 4.320 0.000 0.000 0.217 159 A C 2.190 179.809 177.584 0.058 0.000 1.181 159 A CA 1.791 53.925 52.037 0.162 0.000 0.623 159 A CB -1.444 17.664 19.000 0.180 0.000 0.818 159 A HN 0.652 nan 8.150 nan 0.000 0.443 160 H N -0.819 118.227 119.070 -0.040 0.000 2.352 160 H HA -0.117 4.439 4.556 -0.000 0.000 0.299 160 H C 2.301 177.542 175.328 -0.146 0.000 1.097 160 H CA 1.483 57.490 56.048 -0.069 0.000 1.311 160 H CB 0.095 29.839 29.762 -0.031 0.000 1.377 160 H HN 0.270 nan 8.280 nan 0.000 0.504 161 R N 0.499 120.937 120.500 -0.102 0.000 2.092 161 R HA -0.070 4.270 4.340 0.000 0.000 0.231 161 R C 2.464 178.620 176.300 -0.241 0.000 1.119 161 R CA 0.481 56.392 56.100 -0.315 0.000 0.970 161 R CB -0.915 29.004 30.300 -0.635 0.000 0.864 161 R HN 0.202 nan 8.270 nan 0.000 0.440 162 V N 1.203 120.962 119.914 -0.258 0.000 2.358 162 V HA -0.167 3.953 4.120 0.000 0.000 0.246 162 V C 2.511 178.510 176.094 -0.160 0.000 1.047 162 V CA 1.760 63.890 62.300 -0.283 0.000 1.035 162 V CB -0.869 30.602 31.823 -0.586 0.000 0.658 162 V HN 0.288 nan 8.190 nan 0.000 0.452 163 A N 0.633 123.366 122.820 -0.146 0.000 1.933 163 A HA -0.089 4.231 4.320 0.000 0.000 0.218 163 A C 2.340 179.865 177.584 -0.099 0.000 1.175 163 A CA 1.873 53.840 52.037 -0.116 0.000 0.628 163 A CB -1.096 17.816 19.000 -0.148 0.000 0.814 163 A HN 0.547 nan 8.150 nan 0.000 0.444 164 G N -1.256 107.478 108.800 -0.110 0.000 2.598 164 G HA2 0.165 4.125 3.960 0.000 0.000 0.215 164 G HA3 0.165 4.125 3.960 0.000 0.000 0.215 164 G C 0.642 175.500 174.900 -0.069 0.000 1.131 164 G CA 0.965 46.009 45.100 -0.094 0.000 0.785 164 G HN 0.408 nan 8.290 nan 0.000 0.539 165 T N 2.809 117.335 114.554 -0.046 0.000 2.832 165 T HA 0.398 4.748 4.350 0.000 0.000 0.296 165 T C -2.422 172.280 174.700 0.004 0.000 0.968 165 T CA -0.931 61.175 62.100 0.008 0.000 1.107 165 T CB 1.797 70.721 68.868 0.094 0.000 0.916 165 T HN -0.082 nan 8.240 nan 0.000 0.517 166 P HA 0.159 nan 4.420 nan 0.000 0.265 166 P C 0.567 177.894 177.300 0.044 0.000 1.193 166 P CA -0.175 62.903 63.100 -0.036 0.000 0.765 166 P CB 0.410 32.017 31.700 -0.155 0.000 0.823 167 A N 4.869 127.717 122.820 0.048 0.000 1.927 167 A HA -0.264 4.056 4.320 0.000 0.000 0.220 167 A C 1.796 179.451 177.584 0.119 0.000 1.185 167 A CA 1.675 53.759 52.037 0.079 0.000 0.639 167 A CB -0.914 18.119 19.000 0.055 0.000 0.820 167 A HN 0.428 nan 8.150 nan 0.000 0.451 168 K N -0.827 119.658 120.400 0.143 0.000 2.362 168 K HA -0.099 4.221 4.320 0.000 0.000 0.200 168 K C 0.990 177.754 176.600 0.274 0.000 1.046 168 K CA 1.210 57.612 56.287 0.193 0.000 0.952 168 K CB -0.363 32.262 32.500 0.209 0.000 0.753 168 K HN 0.714 nan 8.250 nan 0.000 0.466 169 H N -0.456 118.642 119.070 0.046 0.000 2.652 169 H HA 0.213 4.769 4.556 -0.000 0.000 0.274 169 H C 0.129 175.504 175.328 0.077 0.000 1.021 169 H CA -0.231 55.848 56.048 0.052 0.000 1.187 169 H CB 0.348 30.143 29.762 0.055 0.000 1.505 169 H HN -0.042 nan 8.280 nan 0.000 0.530 170 R N 0.257 120.883 120.500 0.210 0.000 2.641 170 R HA 0.316 4.656 4.340 0.000 0.000 0.269 170 R C 0.903 177.268 176.300 0.109 0.000 1.074 170 R CA 0.107 56.352 56.100 0.241 0.000 1.133 170 R CB 0.554 31.033 30.300 0.297 0.000 1.029 170 R HN 0.264 nan 8.270 nan 0.000 0.488 171 G N -0.536 108.253 108.800 -0.018 0.000 2.667 171 G HA2 0.071 4.031 3.960 0.000 0.000 0.250 171 G HA3 0.071 4.031 3.960 0.000 0.000 0.250 171 G C 0.605 175.313 174.900 -0.320 0.000 1.212 171 G CA -0.268 44.630 45.100 -0.335 0.000 0.874 171 G HN 0.688 nan 8.290 nan 0.000 0.561 172 T N -2.866 111.527 114.554 -0.267 0.000 3.044 172 T HA 0.198 4.548 4.350 0.000 0.000 0.260 172 T C 0.601 175.227 174.700 -0.124 0.000 1.019 172 T CA -0.206 61.814 62.100 -0.134 0.000 0.921 172 T CB 0.172 68.992 68.868 -0.081 0.000 1.053 172 T HN 0.385 nan 8.240 nan 0.000 0.533 173 N N 0.630 119.195 118.700 -0.226 0.000 2.673 173 N HA 0.223 4.963 4.740 0.000 0.000 0.265 173 N C -1.858 173.620 175.510 -0.053 0.000 1.709 173 N CA -0.583 52.410 53.050 -0.095 0.000 0.792 173 N CB 0.009 38.459 38.487 -0.062 0.000 1.286 173 N HN 0.221 nan 8.380 nan 0.000 0.506 174 Y N 0.409 120.785 120.300 0.128 0.000 2.402 174 Y HA 0.419 4.969 4.550 -0.000 0.000 0.333 174 Y C 0.864 176.844 175.900 0.133 0.000 1.076 174 Y CA -0.024 58.204 58.100 0.213 0.000 1.299 174 Y CB 1.194 39.823 38.460 0.280 0.000 1.197 174 Y HN 0.161 nan 8.280 nan 0.000 0.517 175 S N 4.696 120.549 115.700 0.255 0.000 2.619 175 S HA 0.676 5.146 4.470 0.000 0.000 0.280 175 S C -1.234 173.306 174.600 -0.101 0.000 1.150 175 S CA -0.626 57.605 58.200 0.053 0.000 0.978 175 S CB 0.320 63.532 63.200 0.021 0.000 1.041 175 S HN 0.541 nan 8.310 nan 0.000 0.485 176 I N 5.374 125.841 120.570 -0.172 0.000 2.389 176 I HA 0.490 4.660 4.170 0.000 0.000 0.288 176 I C -0.785 175.245 176.117 -0.146 0.000 0.999 176 I CA -0.779 60.365 61.300 -0.260 0.000 1.129 176 I CB 1.580 39.371 38.000 -0.349 0.000 1.288 176 I HN 0.473 nan 8.210 nan 0.000 0.444 177 I N 5.640 126.134 120.570 -0.126 0.000 2.378 177 I HA 0.335 4.505 4.170 0.000 0.000 0.291 177 I C -0.407 175.667 176.117 -0.071 0.000 0.992 177 I CA -0.630 60.621 61.300 -0.081 0.000 1.154 177 I CB 1.424 39.386 38.000 -0.064 0.000 1.315 177 I HN 0.504 nan 8.210 nan 0.000 0.448 178 N N 6.948 125.614 118.700 -0.056 0.000 2.419 178 N HA 0.349 5.089 4.740 0.000 0.000 0.277 178 N C -0.350 175.139 175.510 -0.035 0.000 1.006 178 N CA -0.636 52.386 53.050 -0.047 0.000 0.923 178 N CB 1.795 40.254 38.487 -0.045 0.000 1.140 178 N HN 0.354 nan 8.380 nan 0.000 0.488 179 M N 2.857 122.440 119.600 -0.029 0.000 2.264 179 M HA 0.131 4.611 4.480 0.000 0.000 0.340 179 M C 0.641 176.924 176.300 -0.029 0.000 1.420 179 M CA -0.399 54.888 55.300 -0.021 0.000 1.254 179 M CB -0.414 32.180 32.600 -0.010 0.000 1.575 179 M HN 0.313 nan 8.290 nan 0.000 0.452 180 V N 0.088 119.983 119.914 -0.033 0.000 4.251 180 V HA 0.708 4.828 4.120 0.000 0.000 0.277 180 V C -0.237 175.836 176.094 -0.035 0.000 1.292 180 V CA -0.630 61.639 62.300 -0.050 0.000 0.841 180 V CB 1.388 33.178 31.823 -0.054 0.000 1.273 180 V HN 0.659 nan 8.190 nan 0.000 0.441 181 D N -1.451 118.925 120.400 -0.040 0.000 2.855 181 D HA 0.612 5.252 4.640 0.000 0.000 0.241 181 D C 0.434 176.724 176.300 -0.016 0.000 1.277 181 D CA 0.080 54.074 54.000 -0.011 0.000 0.918 181 D CB 2.005 42.820 40.800 0.025 0.000 1.462 181 D HN 0.825 nan 8.370 nan 0.000 0.559 182 A N 3.741 126.558 122.820 -0.005 0.000 2.067 182 A HA -0.090 4.230 4.320 0.000 0.000 0.219 182 A C 1.559 179.127 177.584 -0.027 0.000 1.158 182 A CA 1.000 53.031 52.037 -0.009 0.000 0.661 182 A CB -0.143 18.863 19.000 0.009 0.000 0.801 182 A HN 0.557 nan 8.150 nan 0.000 0.452 183 M N -0.217 119.369 119.600 -0.022 0.000 2.371 183 M HA 0.029 4.509 4.480 0.000 0.000 0.246 183 M C 1.773 178.049 176.300 -0.041 0.000 1.103 183 M CA 1.312 56.576 55.300 -0.059 0.000 1.010 183 M CB -1.126 31.444 32.600 -0.051 0.000 1.457 183 M HN 0.563 nan 8.290 nan 0.000 0.486 184 T N -1.835 112.709 114.554 -0.018 0.000 3.007 184 T HA -0.043 4.307 4.350 0.000 0.000 0.270 184 T C 1.434 176.119 174.700 -0.026 0.000 1.107 184 T CA 1.102 63.196 62.100 -0.010 0.000 1.118 184 T CB -0.341 68.499 68.868 -0.047 0.000 0.889 184 T HN 0.177 nan 8.240 nan 0.000 0.506 185 N N 1.666 120.343 118.700 -0.040 0.000 2.512 185 N HA 0.036 4.776 4.740 0.000 0.000 0.183 185 N C 0.512 175.996 175.510 -0.044 0.000 1.073 185 N CA 0.544 53.571 53.050 -0.039 0.000 0.911 185 N CB -0.097 38.365 38.487 -0.042 0.000 0.964 185 N HN 0.617 nan 8.380 nan 0.000 0.447 186 Q N 0.281 120.046 119.800 -0.059 0.000 2.788 186 Q HA 0.315 4.655 4.340 0.000 0.000 0.285 186 Q C -2.508 173.465 176.000 -0.045 0.000 1.063 186 Q CA -1.675 54.087 55.803 -0.070 0.000 0.958 186 Q CB 1.289 29.950 28.738 -0.129 0.000 1.211 186 Q HN 0.087 nan 8.270 nan 0.000 0.478 187 P HA -0.105 nan 4.420 nan 0.000 0.265 187 P C -0.755 176.566 177.300 0.035 0.000 1.187 187 P CA -0.345 62.772 63.100 0.029 0.000 0.766 187 P CB 0.527 32.252 31.700 0.042 0.000 0.820 188 L N 4.656 125.912 121.223 0.054 0.000 2.418 188 L HA 0.127 4.467 4.340 0.000 0.000 0.274 188 L C -0.176 176.778 176.870 0.141 0.000 1.135 188 L CA -0.381 54.474 54.840 0.025 0.000 0.870 188 L CB -0.375 41.595 42.059 -0.148 0.000 1.154 188 L HN 0.232 nan 8.230 nan 0.000 0.462 189 L N 6.571 127.866 121.223 0.120 0.000 2.584 189 L HA 0.330 4.670 4.340 0.000 0.000 0.272 189 L C 1.198 178.198 176.870 0.217 0.000 1.195 189 L CA 1.584 56.505 54.840 0.134 0.000 0.920 189 L CB 0.174 42.284 42.059 0.085 0.000 1.173 189 L HN 0.905 nan 8.230 nan 0.000 0.489 190 G N 3.238 112.125 108.800 0.144 0.000 2.175 190 G HA2 -0.330 3.630 3.960 0.000 0.000 0.244 190 G HA3 -0.330 3.630 3.960 0.000 0.000 0.244 190 G C 0.190 175.043 174.900 -0.078 0.000 0.982 190 G CA 0.328 45.448 45.100 0.032 0.000 0.641 190 G HN 0.614 nan 8.290 nan 0.000 0.527 191 Y N 1.367 121.661 120.300 -0.011 0.000 2.751 191 Y HA 0.342 4.892 4.550 -0.000 0.000 0.289 191 Y C 2.302 178.234 175.900 0.053 0.000 1.110 191 Y CA 0.528 58.623 58.100 -0.008 0.000 1.251 191 Y CB 0.154 38.614 38.460 -0.000 0.000 1.178 191 Y HN 0.190 nan 8.280 nan 0.000 0.540 192 T N 0.405 115.021 114.554 0.103 0.000 2.597 192 T HA -0.215 4.135 4.350 0.000 0.000 0.267 192 T C 2.035 176.760 174.700 0.041 0.000 1.053 192 T CA 1.749 63.894 62.100 0.075 0.000 1.165 192 T CB -0.053 68.846 68.868 0.050 0.000 0.863 192 T HN 0.258 nan 8.240 nan 0.000 0.427 193 I N 0.347 120.925 120.570 0.015 0.000 2.163 193 I HA -0.161 4.009 4.170 0.000 0.000 0.243 193 I C 2.239 178.216 176.117 -0.234 0.000 1.085 193 I CA 1.559 62.820 61.300 -0.066 0.000 1.347 193 I CB -1.277 36.712 38.000 -0.017 0.000 1.044 193 I HN 0.323 nan 8.210 nan 0.000 0.408 194 Y N 2.261 122.446 120.300 -0.192 0.000 2.097 194 Y HA -0.312 4.238 4.550 -0.000 0.000 0.282 194 Y C 2.759 178.587 175.900 -0.120 0.000 1.152 194 Y CA 2.611 60.626 58.100 -0.142 0.000 1.136 194 Y CB -0.774 37.728 38.460 0.070 0.000 0.975 194 Y HN 0.093 nan 8.280 nan 0.000 0.498 195 T N 1.348 115.837 114.554 -0.108 0.000 2.720 195 T HA -0.246 4.104 4.350 0.000 0.000 0.268 195 T C 1.940 176.502 174.700 -0.231 0.000 1.037 195 T CA 2.070 64.064 62.100 -0.177 0.000 1.144 195 T CB -0.368 68.524 68.868 0.039 0.000 0.864 195 T HN 0.394 nan 8.240 nan 0.000 0.444 196 M N 0.883 120.374 119.600 -0.181 0.000 2.108 196 M HA -0.110 4.370 4.480 0.000 0.000 0.261 196 M C 2.810 178.953 176.300 -0.261 0.000 1.066 196 M CA 1.735 56.961 55.300 -0.124 0.000 1.107 196 M CB -0.491 32.133 32.600 0.039 0.000 1.356 196 M HN 0.321 nan 8.290 nan 0.000 0.406 197 A N 0.084 122.517 122.820 -0.645 0.000 1.933 197 A HA -0.142 4.178 4.320 0.000 0.000 0.218 197 A C 2.147 179.512 177.584 -0.364 0.000 1.175 197 A CA 1.413 53.043 52.037 -0.678 0.000 0.628 197 A CB -0.379 18.098 19.000 -0.870 0.000 0.814 197 A HN 0.268 nan 8.150 nan 0.000 0.444 198 K N -0.423 119.713 120.400 -0.439 0.000 2.097 198 K HA -0.070 4.250 4.320 0.000 0.000 0.205 198 K C 2.119 178.604 176.600 -0.192 0.000 1.050 198 K CA 1.169 57.255 56.287 -0.335 0.000 0.938 198 K CB -1.024 31.209 32.500 -0.444 0.000 0.718 198 K HN 0.463 nan 8.250 nan 0.000 0.442 199 G N 1.316 110.017 108.800 -0.165 0.000 2.440 199 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 199 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 199 G C 1.708 176.575 174.900 -0.055 0.000 1.154 199 G CA 1.292 46.340 45.100 -0.087 0.000 0.767 199 G HN 0.376 nan 8.290 nan 0.000 0.552 200 A N 0.290 123.088 122.820 -0.036 0.000 1.902 200 A HA 0.063 4.383 4.320 0.000 0.000 0.217 200 A C 2.349 179.918 177.584 -0.026 0.000 1.181 200 A CA 1.657 53.695 52.037 0.002 0.000 0.623 200 A CB -0.434 18.624 19.000 0.097 0.000 0.818 200 A HN 0.415 nan 8.150 nan 0.000 0.443 201 L N 0.072 121.263 121.223 -0.055 0.000 2.083 201 L HA -0.124 4.216 4.340 0.000 0.000 0.209 201 L C 2.138 178.981 176.870 -0.044 0.000 1.083 201 L CA 2.209 57.018 54.840 -0.051 0.000 0.752 201 L CB -0.623 41.391 42.059 -0.076 0.000 0.899 201 L HN 0.520 nan 8.230 nan 0.000 0.433 202 E N -0.880 119.288 120.200 -0.052 0.000 2.077 202 E HA -0.176 4.174 4.350 0.000 0.000 0.193 202 E C 2.077 178.659 176.600 -0.029 0.000 0.989 202 E CA 1.013 57.388 56.400 -0.041 0.000 0.800 202 E CB -0.486 29.186 29.700 -0.046 0.000 0.746 202 E HN 0.658 nan 8.360 nan 0.000 0.452 203 G N 1.225 110.010 108.800 -0.027 0.000 2.422 203 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 203 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 203 G C 1.531 176.425 174.900 -0.011 0.000 1.146 203 G CA 0.535 45.623 45.100 -0.020 0.000 0.769 203 G HN 0.151 nan 8.290 nan 0.000 0.547 204 L N 1.160 122.379 121.223 -0.006 0.000 2.046 204 L HA -0.017 4.323 4.340 0.000 0.000 0.208 204 L C 2.878 179.753 176.870 0.010 0.000 1.077 204 L CA 2.601 57.452 54.840 0.019 0.000 0.747 204 L CB -1.099 40.978 42.059 0.031 0.000 0.896 204 L HN 0.188 nan 8.230 nan 0.000 0.432 205 T N -0.237 114.312 114.554 -0.009 0.000 2.665 205 T HA -0.223 4.127 4.350 0.000 0.000 0.268 205 T C 2.022 176.714 174.700 -0.013 0.000 1.035 205 T CA 1.940 64.030 62.100 -0.018 0.000 1.151 205 T CB -0.228 68.625 68.868 -0.025 0.000 0.862 205 T HN 0.370 nan 8.240 nan 0.000 0.438 206 R N 0.464 120.957 120.500 -0.012 0.000 2.066 206 R HA 0.006 4.346 4.340 0.000 0.000 0.232 206 R C 3.009 179.307 176.300 -0.004 0.000 1.131 206 R CA 1.369 57.462 56.100 -0.011 0.000 0.955 206 R CB -0.556 29.737 30.300 -0.012 0.000 0.851 206 R HN 0.262 nan 8.270 nan 0.000 0.432 207 S N 0.450 116.152 115.700 0.004 0.000 2.356 207 S HA -0.146 4.324 4.470 0.000 0.000 0.223 207 S C 2.059 176.673 174.600 0.023 0.000 1.032 207 S CA 1.333 59.542 58.200 0.015 0.000 1.005 207 S CB -0.151 63.063 63.200 0.023 0.000 0.867 207 S HN 0.437 nan 8.310 nan 0.000 0.449 208 A N 1.379 124.216 122.820 0.027 0.000 1.902 208 A HA 0.171 4.491 4.320 0.000 0.000 0.217 208 A C 2.458 180.048 177.584 0.009 0.000 1.181 208 A CA 1.902 53.954 52.037 0.026 0.000 0.623 208 A CB -1.394 17.617 19.000 0.018 0.000 0.818 208 A HN 0.751 nan 8.150 nan 0.000 0.443 209 A N -0.479 122.338 122.820 -0.004 0.000 1.883 209 A HA -0.103 4.217 4.320 0.000 0.000 0.217 209 A C 2.177 179.754 177.584 -0.012 0.000 1.186 209 A CA 1.843 53.872 52.037 -0.013 0.000 0.624 209 A CB -0.652 18.334 19.000 -0.023 0.000 0.822 209 A HN 0.655 nan 8.150 nan 0.000 0.444 210 L N -0.403 120.815 121.223 -0.007 0.000 2.027 210 L HA -0.112 4.228 4.340 0.000 0.000 0.206 210 L C 2.356 179.227 176.870 0.002 0.000 1.074 210 L CA 2.576 57.412 54.840 -0.007 0.000 0.745 210 L CB -0.456 41.601 42.059 -0.004 0.000 0.898 210 L HN 0.576 nan 8.230 nan 0.000 0.433 211 E N -0.867 119.341 120.200 0.012 0.000 2.152 211 E HA -0.142 4.208 4.350 0.000 0.000 0.192 211 E C 1.912 178.523 176.600 0.017 0.000 0.983 211 E CA 0.842 57.253 56.400 0.018 0.000 0.818 211 E CB 0.002 29.721 29.700 0.032 0.000 0.758 211 E HN 0.548 nan 8.360 nan 0.000 0.467 212 L N -0.306 120.928 121.223 0.019 0.000 2.607 212 L HA 0.241 4.581 4.340 0.000 0.000 0.228 212 L C 2.207 179.091 176.870 0.022 0.000 1.123 212 L CA 0.157 55.011 54.840 0.025 0.000 0.890 212 L CB 0.076 42.158 42.059 0.038 0.000 1.103 212 L HN 0.112 nan 8.230 nan 0.000 0.468 213 A N 1.567 124.393 122.820 0.010 0.000 1.892 213 A HA -0.135 4.185 4.320 0.000 0.000 0.218 213 A C -0.025 177.567 177.584 0.015 0.000 1.188 213 A CA 1.654 53.694 52.037 0.004 0.000 0.631 213 A CB -1.638 17.352 19.000 -0.016 0.000 0.822 213 A HN 0.273 nan 8.150 nan 0.000 0.447 214 P HA -0.110 nan 4.420 nan 0.000 0.219 214 P C 0.956 178.271 177.300 0.025 0.000 1.146 214 P CA 0.858 63.968 63.100 0.016 0.000 0.808 214 P CB -0.085 31.620 31.700 0.008 0.000 0.779 215 L N -1.347 119.891 121.223 0.025 0.000 2.611 215 L HA 0.117 4.457 4.340 0.000 0.000 0.229 215 L C 0.544 177.464 176.870 0.082 0.000 1.137 215 L CA 0.235 55.094 54.840 0.031 0.000 0.901 215 L CB -0.673 41.377 42.059 -0.014 0.000 1.098 215 L HN 0.001 nan 8.230 nan 0.000 0.456 216 Q N -0.065 119.787 119.800 0.086 0.000 2.480 216 Q HA -0.215 4.125 4.340 0.000 0.000 0.265 216 Q C -0.084 176.021 176.000 0.176 0.000 1.072 216 Q CA 0.671 56.546 55.803 0.120 0.000 1.018 216 Q CB -1.596 27.228 28.738 0.143 0.000 1.433 216 Q HN 0.510 nan 8.270 nan 0.000 0.513 217 I N 1.587 122.242 120.570 0.141 0.000 2.312 217 I HA 0.182 4.352 4.170 0.000 0.000 0.291 217 I C 0.657 176.824 176.117 0.084 0.000 1.031 217 I CA -0.099 61.303 61.300 0.170 0.000 1.293 217 I CB 0.704 38.797 38.000 0.155 0.000 1.403 217 I HN -0.003 nan 8.210 nan 0.000 0.484 218 R N 5.274 125.818 120.500 0.073 0.000 2.357 218 R HA 0.601 4.941 4.340 0.000 0.000 0.296 218 R C -1.016 175.273 176.300 -0.020 0.000 1.052 218 R CA -0.645 55.462 56.100 0.012 0.000 0.988 218 R CB 1.649 31.950 30.300 0.002 0.000 1.025 218 R HN 0.353 nan 8.270 nan 0.000 0.469 219 V N 3.778 123.672 119.914 -0.033 0.000 2.443 219 V HA 0.351 4.471 4.120 0.000 0.000 0.293 219 V C -0.422 175.648 176.094 -0.041 0.000 1.021 219 V CA -0.898 61.372 62.300 -0.050 0.000 0.848 219 V CB 1.409 33.204 31.823 -0.047 0.000 0.998 219 V HN 0.776 nan 8.190 nan 0.000 0.424 220 N N 2.191 120.865 118.700 -0.043 0.000 2.509 220 N HA 0.725 5.465 4.740 0.000 0.000 0.280 220 N C -0.277 175.216 175.510 -0.029 0.000 1.306 220 N CA -0.361 52.672 53.050 -0.029 0.000 0.782 220 N CB 2.849 41.326 38.487 -0.018 0.000 1.493 220 N HN 0.789 nan 8.380 nan 0.000 0.498 221 G N -0.437 108.353 108.800 -0.018 0.000 2.448 221 G HA2 0.586 4.546 3.960 0.000 0.000 0.324 221 G HA3 0.586 4.546 3.960 0.000 0.000 0.324 221 G C -1.111 173.786 174.900 -0.006 0.000 1.203 221 G CA -0.323 44.766 45.100 -0.018 0.000 0.954 221 G HN 0.255 nan 8.290 nan 0.000 0.480 222 V N 0.666 120.576 119.914 -0.007 0.000 2.487 222 V HA 0.757 4.877 4.120 0.000 0.000 0.298 222 V C 0.469 176.561 176.094 -0.004 0.000 1.028 222 V CA -0.485 61.817 62.300 0.003 0.000 0.860 222 V CB 1.843 33.671 31.823 0.009 0.000 0.991 222 V HN 1.010 nan 8.190 nan 0.000 0.427 223 G N 5.697 114.496 108.800 -0.001 0.000 2.744 223 G HA2 0.644 4.604 3.960 0.000 0.000 0.309 223 G HA3 0.644 4.604 3.960 0.000 0.000 0.309 223 G C -2.992 171.910 174.900 0.003 0.000 1.328 223 G CA -1.475 43.622 45.100 -0.005 0.000 1.034 223 G HN 0.486 nan 8.290 nan 0.000 0.518 224 P HA 0.180 nan 4.420 nan 0.000 0.272 224 P C 0.950 178.259 177.300 0.015 0.000 1.230 224 P CA 0.046 63.148 63.100 0.003 0.000 0.788 224 P CB 1.717 33.407 31.700 -0.016 0.000 0.949 225 G N 1.177 110.001 108.800 0.040 0.000 2.726 225 G HA2 0.240 4.200 3.960 0.000 0.000 0.221 225 G HA3 0.240 4.200 3.960 0.000 0.000 0.221 225 G C -0.455 174.482 174.900 0.062 0.000 1.327 225 G CA -0.010 45.151 45.100 0.102 0.000 0.884 225 G HN 0.373 nan 8.290 nan 0.000 0.581 226 L N 1.533 122.766 121.223 0.016 0.000 2.349 226 L HA 0.595 4.935 4.340 0.000 0.000 0.278 226 L C -1.053 175.794 176.870 -0.037 0.000 0.996 226 L CA -0.397 54.417 54.840 -0.042 0.000 0.825 226 L CB 2.380 44.373 42.059 -0.109 0.000 1.243 226 L HN 0.091 nan 8.230 nan 0.000 0.412 227 S N 0.984 116.658 115.700 -0.043 0.000 2.547 227 S HA 0.372 4.842 4.470 0.000 0.000 0.281 227 S C 0.051 174.634 174.600 -0.028 0.000 1.118 227 S CA -0.713 57.470 58.200 -0.028 0.000 0.947 227 S CB 2.296 65.480 63.200 -0.026 0.000 1.053 227 S HN 0.682 nan 8.310 nan 0.000 0.482 228 V N -0.017 119.888 119.914 -0.015 0.000 5.637 228 V HA -0.185 3.935 4.120 0.000 0.000 0.246 228 V C -0.203 175.887 176.094 -0.006 0.000 0.678 228 V CA 0.134 62.429 62.300 -0.009 0.000 0.578 228 V CB -2.248 29.572 31.823 -0.006 0.000 0.235 228 V HN 0.654 nan 8.190 nan 0.000 0.609 229 L N 2.165 123.385 121.223 -0.005 0.000 2.499 229 L HA 0.455 4.795 4.340 0.000 0.000 0.273 229 L C 0.752 177.633 176.870 0.019 0.000 1.195 229 L CA 0.719 55.564 54.840 0.009 0.000 0.882 229 L CB 1.231 43.298 42.059 0.013 0.000 1.133 229 L HN 0.486 nan 8.230 nan 0.000 0.483 240 G N 0.874 109.601 108.800 -0.121 0.000 2.418 240 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 240 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 240 G C 1.328 176.228 174.900 -0.001 0.000 1.158 240 G CA 1.464 46.512 45.100 -0.086 0.000 0.771 240 G HN 0.272 nan 8.290 nan 0.000 0.545 241 H N 0.815 119.870 119.070 -0.026 0.000 2.299 241 H HA -0.062 4.494 4.556 0.000 0.000 0.302 241 H C 2.875 178.127 175.328 -0.126 0.000 1.078 241 H CA 1.285 57.303 56.048 -0.051 0.000 1.323 241 H CB 0.036 29.779 29.762 -0.033 0.000 1.381 241 H HN 0.388 nan 8.280 nan 0.000 0.498 242 R N 1.063 121.573 120.500 0.016 0.000 2.152 242 R HA -0.084 4.256 4.340 0.000 0.000 0.232 242 R C 2.242 178.495 176.300 -0.079 0.000 1.117 242 R CA 1.466 57.527 56.100 -0.066 0.000 0.981 242 R CB -0.479 29.800 30.300 -0.036 0.000 0.870 242 R HN 0.246 nan 8.270 nan 0.000 0.451 243 S N 0.527 116.202 115.700 -0.042 0.000 2.507 243 S HA 0.029 4.499 4.470 0.000 0.000 0.235 243 S C 1.355 175.936 174.600 -0.032 0.000 0.988 243 S CA 0.332 58.515 58.200 -0.028 0.000 0.944 243 S CB 0.047 63.241 63.200 -0.011 0.000 0.762 243 S HN 0.214 nan 8.310 nan 0.000 0.526 244 K N 1.262 121.625 120.400 -0.063 0.000 2.418 244 K HA 0.236 4.556 4.320 0.000 0.000 0.195 244 K C 0.193 176.749 176.600 -0.075 0.000 1.035 244 K CA 0.091 56.360 56.287 -0.030 0.000 1.003 244 K CB -0.350 32.174 32.500 0.040 0.000 0.793 244 K HN 0.338 nan 8.250 nan 0.000 0.494 245 V N 4.231 124.020 119.914 -0.209 0.000 2.421 245 V HA 0.002 4.122 4.120 0.000 0.000 0.271 245 V C -1.475 174.588 176.094 -0.051 0.000 1.031 245 V CA -0.797 61.409 62.300 -0.157 0.000 1.032 245 V CB 0.725 32.434 31.823 -0.191 0.000 1.009 245 V HN 0.023 nan 8.190 nan 0.000 0.477 246 P HA -0.125 nan 4.420 nan 0.000 0.215 246 P C 0.442 177.683 177.300 -0.098 0.000 1.157 246 P CA 0.724 63.807 63.100 -0.030 0.000 0.874 246 P CB 0.178 31.869 31.700 -0.014 0.000 0.790 247 L N -0.362 120.753 121.223 -0.180 0.000 2.315 247 L HA 0.151 4.491 4.340 0.000 0.000 0.283 247 L C -0.038 176.602 176.870 -0.384 0.000 1.089 247 L CA -0.151 54.431 54.840 -0.430 0.000 0.833 247 L CB -1.062 40.629 42.059 -0.613 0.000 1.170 247 L HN 0.139 nan 8.230 nan 0.000 0.442 248 Y N 2.025 122.316 120.300 -0.014 0.000 4.779 248 Y HA -0.360 4.190 4.550 0.000 0.000 0.284 248 Y C 1.139 177.023 175.900 -0.026 0.000 0.973 248 Y CA 0.650 58.739 58.100 -0.019 0.000 1.792 248 Y CB -2.298 36.150 38.460 -0.020 0.000 1.120 248 Y HN 0.717 nan 8.280 nan 0.000 0.450 249 Q N -0.354 119.488 119.800 0.069 0.000 2.451 249 Q HA -0.217 4.123 4.340 0.000 0.000 0.305 249 Q C 0.201 176.213 176.000 0.019 0.000 1.345 249 Q CA 1.755 57.569 55.803 0.019 0.000 0.854 249 Q CB -1.207 27.542 28.738 0.018 0.000 1.162 249 Q HN 0.834 nan 8.270 nan 0.000 0.440 250 R N -1.344 119.174 120.500 0.029 0.000 2.710 250 R HA 0.603 4.943 4.340 0.000 0.000 0.270 250 R C -1.306 174.993 176.300 -0.003 0.000 1.021 250 R CA -0.954 55.154 56.100 0.013 0.000 0.889 250 R CB 1.046 31.367 30.300 0.036 0.000 1.243 250 R HN 0.005 nan 8.270 nan 0.000 0.464 251 D N 1.154 121.541 120.400 -0.023 0.000 2.361 251 D HA 0.048 4.688 4.640 0.000 0.000 0.239 251 D C -0.073 176.232 176.300 0.009 0.000 1.200 251 D CA -0.278 53.707 54.000 -0.025 0.000 0.915 251 D CB 0.891 41.673 40.800 -0.030 0.000 1.170 251 D HN 0.616 nan 8.370 nan 0.000 0.444 252 S N -0.267 115.440 115.700 0.012 0.000 2.614 252 S HA 0.357 4.827 4.470 0.000 0.000 0.265 252 S C 0.378 174.982 174.600 0.007 0.000 1.303 252 S CA -0.637 57.579 58.200 0.027 0.000 1.000 252 S CB 0.707 63.926 63.200 0.032 0.000 0.935 252 S HN 0.681 nan 8.310 nan 0.000 0.551 253 S N 1.011 116.713 115.700 0.004 0.000 2.645 253 S HA 0.603 5.073 4.470 0.000 0.000 0.266 253 S C 1.371 175.972 174.600 0.001 0.000 1.258 253 S CA -0.450 57.748 58.200 -0.004 0.000 0.990 253 S CB 0.560 63.753 63.200 -0.012 0.000 0.967 253 S HN 1.313 nan 8.310 nan 0.000 0.556 254 A N 1.351 124.171 122.820 0.000 0.000 1.902 254 A HA 0.149 4.469 4.320 0.000 0.000 0.217 254 A C 2.376 179.965 177.584 0.008 0.000 1.181 254 A CA 1.776 53.815 52.037 0.003 0.000 0.623 254 A CB -1.693 17.309 19.000 0.004 0.000 0.818 254 A HN 1.358 nan 8.150 nan 0.000 0.443 255 A N -0.314 122.510 122.820 0.007 0.000 1.969 255 A HA -0.145 4.175 4.320 0.000 0.000 0.218 255 A C 1.848 179.442 177.584 0.015 0.000 1.169 255 A CA 1.572 53.616 52.037 0.011 0.000 0.635 255 A CB -0.494 18.510 19.000 0.008 0.000 0.810 255 A HN 0.638 nan 8.150 nan 0.000 0.445 256 E N -0.551 119.657 120.200 0.014 0.000 2.204 256 E HA -0.100 4.250 4.350 0.000 0.000 0.195 256 E C 1.785 178.400 176.600 0.026 0.000 0.990 256 E CA 1.149 57.563 56.400 0.023 0.000 0.821 256 E CB -0.089 29.630 29.700 0.031 0.000 0.750 256 E HN 0.472 nan 8.360 nan 0.000 0.477 257 V N 0.471 120.397 119.914 0.021 0.000 2.374 257 V HA -0.180 3.940 4.120 0.000 0.000 0.241 257 V C 2.412 178.520 176.094 0.024 0.000 1.034 257 V CA 1.589 63.901 62.300 0.020 0.000 1.037 257 V CB -0.202 31.628 31.823 0.011 0.000 0.682 257 V HN 0.334 nan 8.190 nan 0.000 0.463 258 S N 0.156 115.868 115.700 0.020 0.000 2.382 258 S HA -0.264 4.206 4.470 0.000 0.000 0.228 258 S C 1.634 176.254 174.600 0.034 0.000 1.027 258 S CA 1.691 59.904 58.200 0.021 0.000 0.991 258 S CB -0.639 62.571 63.200 0.016 0.000 0.823 258 S HN 0.549 nan 8.310 nan 0.000 0.469 259 D N 1.497 121.921 120.400 0.040 0.000 2.190 259 D HA -0.067 4.573 4.640 0.000 0.000 0.200 259 D C 2.040 178.396 176.300 0.093 0.000 0.992 259 D CA 1.150 55.185 54.000 0.058 0.000 0.854 259 D CB -0.459 40.367 40.800 0.043 0.000 0.936 259 D HN 0.407 nan 8.370 nan 0.000 0.462 260 V N 0.404 120.366 119.914 0.080 0.000 2.379 260 V HA -0.173 3.947 4.120 0.000 0.000 0.245 260 V C 2.671 178.847 176.094 0.136 0.000 1.044 260 V CA 0.817 63.188 62.300 0.117 0.000 1.036 260 V CB -0.436 31.431 31.823 0.074 0.000 0.664 260 V HN 0.050 nan 8.190 nan 0.000 0.453 261 V N -0.027 119.929 119.914 0.070 0.000 2.287 261 V HA -0.270 3.850 4.120 0.000 0.000 0.248 261 V C 2.319 178.426 176.094 0.022 0.000 1.053 261 V CA 2.093 64.412 62.300 0.032 0.000 1.027 261 V CB -0.600 31.223 31.823 -0.000 0.000 0.646 261 V HN 0.395 nan 8.190 nan 0.000 0.447 262 I N -0.590 120.004 120.570 0.040 0.000 2.163 262 I HA -0.240 3.930 4.170 0.000 0.000 0.243 262 I C 2.182 178.344 176.117 0.075 0.000 1.085 262 I CA 1.696 63.018 61.300 0.037 0.000 1.347 262 I CB -0.717 37.317 38.000 0.057 0.000 1.044 262 I HN 0.349 nan 8.210 nan 0.000 0.408 263 F N 0.904 120.861 119.950 0.012 0.000 2.095 263 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 263 F C 2.226 178.040 175.800 0.023 0.000 1.104 263 F CA 1.727 59.740 58.000 0.021 0.000 1.232 263 F CB -0.518 38.494 39.000 0.019 0.000 0.987 263 F HN -0.053 nan 8.300 nan 0.000 0.475 264 L N -0.589 120.564 121.223 -0.116 0.000 2.187 264 L HA -0.289 4.051 4.340 0.000 0.000 0.213 264 L C 2.407 179.159 176.870 -0.196 0.000 1.100 264 L CA 1.119 55.842 54.840 -0.196 0.000 0.765 264 L CB -0.927 41.126 42.059 -0.010 0.000 0.904 264 L HN 0.315 nan 8.230 nan 0.000 0.437 265 C N -0.784 118.437 119.300 -0.132 0.000 2.514 265 C HA 0.014 4.474 4.460 0.000 0.000 0.271 265 C C 1.899 176.853 174.990 -0.059 0.000 1.399 265 C CA -0.092 58.876 59.018 -0.083 0.000 1.765 265 C CB -0.994 26.691 27.740 -0.092 0.000 1.893 265 C HN 0.572 nan 8.230 nan 0.000 0.531 266 S N 1.306 116.921 115.700 -0.143 0.000 2.593 266 S HA 0.150 4.620 4.470 0.000 0.000 0.269 266 S C 1.199 175.709 174.600 -0.150 0.000 1.334 266 S CA 0.368 58.499 58.200 -0.114 0.000 1.015 266 S CB 0.900 64.028 63.200 -0.119 0.000 0.912 266 S HN 0.578 nan 8.310 nan 0.000 0.541 267 S N 1.734 117.386 115.700 -0.079 0.000 2.447 267 S HA -0.089 4.381 4.470 0.000 0.000 0.233 267 S C 1.434 175.994 174.600 -0.066 0.000 1.006 267 S CA 0.704 58.867 58.200 -0.060 0.000 0.957 267 S CB -0.539 62.640 63.200 -0.035 0.000 0.773 267 S HN 0.795 nan 8.310 nan 0.000 0.507 268 K N 1.312 121.659 120.400 -0.090 0.000 2.283 268 K HA 0.148 4.468 4.320 0.000 0.000 0.202 268 K C 1.634 178.172 176.600 -0.105 0.000 1.048 268 K CA 0.984 57.245 56.287 -0.043 0.000 0.948 268 K CB -0.267 32.274 32.500 0.069 0.000 0.742 268 K HN 0.520 nan 8.250 nan 0.000 0.458 269 A N 1.574 124.194 122.820 -0.332 0.000 2.462 269 A HA 0.007 4.327 4.320 0.000 0.000 0.261 269 A C 1.352 178.878 177.584 -0.097 0.000 1.323 269 A CA -0.121 51.731 52.037 -0.309 0.000 0.913 269 A CB -0.333 18.246 19.000 -0.701 0.000 1.028 269 A HN 0.298 nan 8.150 nan 0.000 0.511 270 K N -1.890 118.495 120.400 -0.025 0.000 2.504 270 K HA -0.063 4.257 4.320 0.000 0.000 0.195 270 K C 0.996 177.656 176.600 0.100 0.000 1.036 270 K CA 1.043 57.346 56.287 0.026 0.000 0.984 270 K CB -0.325 32.195 32.500 0.034 0.000 0.788 270 K HN 0.377 nan 8.250 nan 0.000 0.488 271 Y N 1.394 121.689 120.300 -0.008 0.000 2.457 271 Y HA 0.352 4.902 4.550 -0.000 0.000 0.263 271 Y C -0.050 175.858 175.900 0.013 0.000 1.164 271 Y CA -0.926 57.179 58.100 0.009 0.000 1.274 271 Y CB 0.524 38.994 38.460 0.018 0.000 1.097 271 Y HN -0.089 nan 8.280 nan 0.000 0.523 272 I N 0.944 121.541 120.570 0.045 0.000 2.337 272 I HA 0.213 4.383 4.170 0.000 0.000 0.291 272 I C 0.199 176.288 176.117 -0.046 0.000 1.046 272 I CA 0.138 61.442 61.300 0.007 0.000 1.324 272 I CB 0.990 39.018 38.000 0.047 0.000 1.409 272 I HN -0.077 nan 8.210 nan 0.000 0.494 273 T N 3.565 118.075 114.554 -0.073 0.000 2.894 273 T HA 0.544 4.894 4.350 0.000 0.000 0.309 273 T C 0.433 175.104 174.700 -0.049 0.000 1.208 273 T CA 0.254 62.317 62.100 -0.062 0.000 1.016 273 T CB 1.544 70.365 68.868 -0.077 0.000 1.192 273 T HN 0.924 nan 8.240 nan 0.000 0.491 274 G N 2.125 110.903 108.800 -0.035 0.000 2.153 274 G HA2 -0.202 3.758 3.960 0.000 0.000 0.252 274 G HA3 -0.202 3.758 3.960 0.000 0.000 0.252 274 G C 0.215 175.104 174.900 -0.018 0.000 0.994 274 G CA 0.960 46.044 45.100 -0.027 0.000 0.698 274 G HN 1.406 nan 8.290 nan 0.000 0.521 275 T N -2.675 111.872 114.554 -0.012 0.000 2.912 275 T HA 0.622 4.972 4.350 0.000 0.000 0.288 275 T C -0.032 174.669 174.700 0.001 0.000 1.030 275 T CA -0.357 61.743 62.100 -0.001 0.000 1.020 275 T CB 2.440 71.316 68.868 0.013 0.000 1.056 275 T HN 0.595 nan 8.240 nan 0.000 0.480 276 C N 3.102 122.403 119.300 0.001 0.000 2.322 276 C HA 0.666 5.126 4.460 0.000 0.000 0.324 276 C C 0.084 175.080 174.990 0.010 0.000 1.284 276 C CA -0.692 58.326 59.018 0.000 0.000 1.606 276 C CB 0.349 28.083 27.740 -0.010 0.000 2.251 276 C HN 0.812 nan 8.230 nan 0.000 0.502 277 V N 4.962 124.887 119.914 0.018 0.000 2.350 277 V HA 0.242 4.362 4.120 0.000 0.000 0.276 277 V C 0.229 176.333 176.094 0.016 0.000 1.028 277 V CA -0.465 61.850 62.300 0.025 0.000 0.860 277 V CB 0.751 32.602 31.823 0.047 0.000 0.990 277 V HN 0.780 nan 8.190 nan 0.000 0.453 278 K N 3.463 123.870 120.400 0.011 0.000 2.379 278 K HA 0.386 4.706 4.320 0.000 0.000 0.284 278 K C -0.522 176.087 176.600 0.015 0.000 1.044 278 K CA -0.163 56.130 56.287 0.010 0.000 0.974 278 K CB 1.165 33.668 32.500 0.005 0.000 0.962 278 K HN 0.489 nan 8.250 nan 0.000 0.474 279 V N 4.471 124.396 119.914 0.018 0.000 2.260 279 V HA 0.059 4.179 4.120 0.000 0.000 0.263 279 V C -0.257 175.855 176.094 0.029 0.000 1.036 279 V CA -0.427 61.886 62.300 0.023 0.000 0.874 279 V CB 0.341 32.178 31.823 0.024 0.000 1.116 279 V HN 0.898 nan 8.190 nan 0.000 0.454 280 D N 1.397 121.817 120.400 0.033 0.000 2.539 280 D HA 0.140 4.780 4.640 0.000 0.000 0.232 280 D C 1.322 177.655 176.300 0.055 0.000 1.256 280 D CA 0.368 54.404 54.000 0.059 0.000 0.810 280 D CB 0.605 41.455 40.800 0.083 0.000 1.090 280 D HN 0.575 nan 8.370 nan 0.000 0.519 281 G N 0.687 109.493 108.800 0.010 0.000 2.258 281 G HA2 -0.088 3.872 3.960 0.000 0.000 0.274 281 G HA3 -0.088 3.872 3.960 0.000 0.000 0.274 281 G C 1.274 176.154 174.900 -0.035 0.000 1.021 281 G CA 0.809 45.878 45.100 -0.050 0.000 0.798 281 G HN 1.445 nan 8.290 nan 0.000 0.507 282 G N -1.956 106.848 108.800 0.007 0.000 2.159 282 G HA2 -0.312 3.648 3.960 0.000 0.000 0.256 282 G HA3 -0.312 3.648 3.960 0.000 0.000 0.256 282 G C 0.951 175.906 174.900 0.092 0.000 0.977 282 G CA 1.187 46.299 45.100 0.020 0.000 0.652 282 G HN 1.399 nan 8.290 nan 0.000 0.531 283 Y N 2.605 122.882 120.300 -0.038 0.000 2.207 283 Y HA -0.147 4.403 4.550 0.000 0.000 0.287 283 Y C 2.824 178.709 175.900 -0.024 0.000 1.156 283 Y CA 2.227 60.310 58.100 -0.028 0.000 1.182 283 Y CB -0.568 37.877 38.460 -0.025 0.000 0.979 283 Y HN 0.644 nan 8.280 nan 0.000 0.521 284 S N -0.710 114.952 115.700 -0.063 0.000 2.547 284 S HA -0.097 4.373 4.470 0.000 0.000 0.235 284 S C 1.725 176.265 174.600 -0.100 0.000 0.980 284 S CA 1.007 59.119 58.200 -0.146 0.000 0.941 284 S CB -0.897 62.253 63.200 -0.084 0.000 0.763 284 S HN 0.493 nan 8.310 nan 0.000 0.532 285 L N 2.021 123.214 121.223 -0.049 0.000 2.492 285 L HA 0.122 4.462 4.340 0.000 0.000 0.223 285 L C 1.519 178.368 176.870 -0.034 0.000 1.132 285 L CA 0.424 55.244 54.840 -0.033 0.000 0.850 285 L CB -1.014 41.038 42.059 -0.013 0.000 0.966 285 L HN 0.446 nan 8.230 nan 0.000 0.454 286 T N -0.361 114.164 114.554 -0.049 0.000 2.849 286 T HA 0.493 4.843 4.350 0.000 0.000 0.284 286 T C 0.059 174.725 174.700 -0.057 0.000 1.004 286 T CA -0.736 61.349 62.100 -0.026 0.000 1.021 286 T CB 1.493 70.384 68.868 0.039 0.000 1.013 286 T HN 0.350 nan 8.240 nan 0.000 0.527 287 R N -0.048 120.438 120.500 -0.024 0.000 2.774 287 R HA 0.778 5.118 4.340 0.000 0.000 0.272 287 R C -0.380 175.917 176.300 -0.005 0.000 1.000 287 R CA -1.242 54.842 56.100 -0.026 0.000 0.906 287 R CB 1.218 31.507 30.300 -0.018 0.000 1.227 287 R HN 0.787 nan 8.270 nan 0.000 0.468 288 A N 0.000 122.817 122.820 -0.005 0.000 2.254 288 A HA 0.000 4.320 4.320 0.000 0.000 0.244 288 A CA 0.000 52.044 52.037 0.011 0.000 0.836 288 A CB 0.000 19.005 19.000 0.009 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486