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 1s7g_1_E DATA FIRST_RESID 1 DATA SEQUENCE MEDEIRKAAE ILAKSKHAVV FTGAGISAES GIPTFRGEDG LWRKYDPEEV DATA SEQUENCE ASISGFKRNP RAFWEFSMEM KDXXFAEPNP AHYAIAELER MGIVKAVITQ DATA SEQUENCE NIDMLHQRAG SRRVLELHGS MDKLDCLDCH ETYDWSEFVE DFNKGEIPRC DATA SEQUENCE RKCGSYYVKP RVVLFGEPLP QRTLFEAIEE AKHCDAFMVV GSSLVVYPAA DATA SEQUENCE ELPYIAKKAG AKMIIVNAEP TMADPIFDVK IIGKAGEVLP KIVEEVKRLR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 2 E N 1.907 122.105 120.200 -0.003 0.000 2.058 2 E HA -0.172 4.158 4.350 -0.034 0.000 0.194 2 E C 1.226 177.826 176.600 -0.001 0.000 0.997 2 E CA 1.981 58.380 56.400 -0.002 0.000 0.801 2 E CB -0.290 29.410 29.700 -0.001 0.000 0.746 2 E HN 0.561 nan 8.360 nan 0.000 0.450 3 D N 0.230 120.630 120.400 0.001 0.000 2.154 3 D HA -0.245 4.375 4.640 -0.034 0.000 0.190 3 D C 1.969 178.271 176.300 0.004 0.000 1.003 3 D CA 2.390 56.392 54.000 0.003 0.000 0.849 3 D CB -0.180 40.623 40.800 0.004 0.000 0.942 3 D HN 0.465 nan 8.370 nan 0.000 0.446 4 E N 1.060 121.261 120.200 0.001 0.000 2.017 4 E HA -0.180 4.150 4.350 -0.034 0.000 0.193 4 E C 2.019 178.618 176.600 -0.001 0.000 0.997 4 E CA 1.341 57.741 56.400 0.000 0.000 0.804 4 E CB -0.986 28.711 29.700 -0.006 0.000 0.757 4 E HN 0.328 nan 8.360 nan 0.000 0.448 5 I N 1.115 121.682 120.570 -0.005 0.000 2.286 5 I HA -0.074 4.076 4.170 -0.034 0.000 0.248 5 I C 2.694 178.811 176.117 -0.001 0.000 1.115 5 I CA 2.667 63.963 61.300 -0.006 0.000 1.392 5 I CB -0.692 37.303 38.000 -0.009 0.000 1.065 5 I HN 0.330 nan 8.210 nan 0.000 0.418 6 R N 1.013 121.513 120.500 0.001 0.000 2.081 6 R HA -0.096 4.224 4.340 -0.034 0.000 0.235 6 R C 2.448 178.752 176.300 0.006 0.000 1.131 6 R CA 2.429 58.531 56.100 0.003 0.000 0.960 6 R CB -2.040 28.262 30.300 0.003 0.000 0.856 6 R HN 0.614 nan 8.270 nan 0.000 0.436 7 K N 0.335 120.740 120.400 0.008 0.000 2.097 7 K HA 0.324 4.623 4.320 -0.034 0.000 0.205 7 K C 2.647 179.256 176.600 0.015 0.000 1.050 7 K CA 1.652 57.946 56.287 0.013 0.000 0.938 7 K CB -1.020 31.489 32.500 0.016 0.000 0.718 7 K HN 0.804 nan 8.250 nan 0.000 0.442 8 A N 0.957 123.784 122.820 0.012 0.000 1.930 8 A HA 0.288 4.588 4.320 -0.034 0.000 0.217 8 A C 2.766 180.357 177.584 0.011 0.000 1.175 8 A CA 1.914 53.959 52.037 0.014 0.000 0.627 8 A CB -0.700 18.302 19.000 0.004 0.000 0.815 8 A HN 0.857 nan 8.150 nan 0.000 0.443 9 A N -0.761 122.063 122.820 0.007 0.000 1.969 9 A HA 0.147 4.447 4.320 -0.034 0.000 0.218 9 A C 2.119 179.708 177.584 0.009 0.000 1.169 9 A CA 2.061 54.101 52.037 0.006 0.000 0.635 9 A CB -0.935 18.067 19.000 0.003 0.000 0.810 9 A HN 0.708 nan 8.150 nan 0.000 0.445 10 E N 0.441 120.647 120.200 0.011 0.000 2.051 10 E HA -0.155 4.175 4.350 -0.034 0.000 0.192 10 E C 1.829 178.439 176.600 0.016 0.000 0.991 10 E CA 1.504 57.912 56.400 0.012 0.000 0.799 10 E CB -0.850 28.858 29.700 0.013 0.000 0.748 10 E HN 0.711 nan 8.360 nan 0.000 0.449 11 I N 0.051 120.633 120.570 0.020 0.000 2.163 11 I HA -0.187 3.963 4.170 -0.034 0.000 0.240 11 I C 2.850 178.982 176.117 0.026 0.000 1.081 11 I CA 1.194 62.510 61.300 0.027 0.000 1.353 11 I CB -0.289 37.732 38.000 0.036 0.000 1.054 11 I HN 0.203 nan 8.210 nan 0.000 0.407 12 L N 0.712 121.948 121.223 0.021 0.000 2.079 12 L HA -0.232 4.088 4.340 -0.034 0.000 0.210 12 L C 2.868 179.746 176.870 0.013 0.000 1.081 12 L CA 1.359 56.208 54.840 0.016 0.000 0.752 12 L CB -0.714 41.349 42.059 0.007 0.000 0.896 12 L HN 0.282 nan 8.230 nan 0.000 0.433 13 A N 0.426 123.253 122.820 0.011 0.000 1.902 13 A HA -0.231 4.068 4.320 -0.034 0.000 0.217 13 A C 2.557 180.148 177.584 0.012 0.000 1.181 13 A CA 2.320 54.362 52.037 0.009 0.000 0.623 13 A CB -0.619 18.386 19.000 0.008 0.000 0.818 13 A HN 0.373 nan 8.150 nan 0.000 0.443 14 K N -0.549 119.860 120.400 0.016 0.000 2.418 14 K HA 0.503 4.803 4.320 -0.034 0.000 0.195 14 K C 1.110 177.725 176.600 0.024 0.000 1.035 14 K CA 1.152 57.450 56.287 0.018 0.000 1.003 14 K CB -1.531 30.980 32.500 0.018 0.000 0.793 14 K HN 0.919 nan 8.250 nan 0.000 0.494 15 S N 0.577 116.293 115.700 0.028 0.000 2.533 15 S HA 0.480 4.930 4.470 -0.034 0.000 0.282 15 S C 1.455 176.078 174.600 0.040 0.000 1.304 15 S CA 0.208 58.432 58.200 0.040 0.000 1.063 15 S CB 0.520 63.746 63.200 0.043 0.000 0.881 15 S HN 0.700 nan 8.310 nan 0.000 0.493 16 K N 1.293 121.729 120.400 0.060 0.000 2.276 16 K HA 0.128 4.428 4.320 -0.034 0.000 0.198 16 K C 0.660 177.319 176.600 0.099 0.000 1.052 16 K CA 1.077 57.403 56.287 0.065 0.000 0.984 16 K CB 0.026 32.567 32.500 0.069 0.000 0.836 16 K HN 0.878 nan 8.250 nan 0.000 0.490 17 H N -0.044 119.041 119.070 0.025 0.000 2.808 17 H HA 0.646 5.182 4.556 -0.033 0.000 0.268 17 H C -1.544 173.809 175.328 0.041 0.000 1.306 17 H CA -0.511 55.556 56.048 0.032 0.000 1.565 17 H CB 0.313 30.100 29.762 0.041 0.000 1.632 17 H HN 0.372 nan 8.280 nan 0.000 0.525 18 A N 3.622 126.471 122.820 0.049 0.000 2.303 18 A HA 0.639 4.938 4.320 -0.034 0.000 0.317 18 A C -0.556 177.042 177.584 0.023 0.000 1.149 18 A CA -0.533 51.545 52.037 0.068 0.000 0.822 18 A CB 1.232 20.241 19.000 0.014 0.000 1.131 18 A HN 0.311 nan 8.150 nan 0.000 0.493 19 V N 2.072 122.010 119.914 0.040 0.000 2.680 19 V HA 0.482 4.582 4.120 -0.034 0.000 0.309 19 V C -0.520 175.397 176.094 -0.296 0.000 1.052 19 V CA -0.481 61.787 62.300 -0.053 0.000 0.908 19 V CB 1.898 33.800 31.823 0.132 0.000 1.001 19 V HN 0.673 nan 8.190 nan 0.000 0.431 20 V N 4.489 124.238 119.914 -0.275 0.000 2.417 20 V HA 0.470 4.569 4.120 -0.034 0.000 0.291 20 V C -0.753 175.167 176.094 -0.291 0.000 1.024 20 V CA -0.542 61.574 62.300 -0.307 0.000 0.861 20 V CB 1.475 33.169 31.823 -0.216 0.000 0.985 20 V HN 0.703 nan 8.190 nan 0.000 0.436 21 F N 4.952 124.606 119.950 -0.494 0.000 2.375 21 F HA 0.672 5.178 4.527 -0.035 0.000 0.361 21 F C 0.479 176.184 175.800 -0.159 0.000 1.117 21 F CA -0.166 57.654 58.000 -0.301 0.000 1.037 21 F CB 1.375 40.217 39.000 -0.264 0.000 1.192 21 F HN 0.636 nan 8.300 nan 0.000 0.452 22 T N 2.258 116.525 114.554 -0.479 0.000 2.918 22 T HA 0.897 5.226 4.350 -0.034 0.000 0.286 22 T C -0.049 174.438 174.700 -0.355 0.000 1.026 22 T CA -0.566 61.368 62.100 -0.277 0.000 1.031 22 T CB 1.653 70.516 68.868 -0.009 0.000 1.046 22 T HN 0.785 nan 8.240 nan 0.000 0.479 23 G N -0.409 108.296 108.800 -0.158 0.000 3.013 23 G HA2 0.612 4.552 3.960 -0.034 0.000 0.278 23 G HA3 0.612 4.552 3.960 -0.034 0.000 0.278 23 G C 0.963 175.852 174.900 -0.018 0.000 1.353 23 G CA -0.533 44.515 45.100 -0.087 0.000 1.043 23 G HN 1.036 nan 8.290 nan 0.000 0.523 24 A N -0.807 122.046 122.820 0.056 0.000 2.084 24 A HA 0.061 4.361 4.320 -0.034 0.000 0.221 24 A C 2.458 180.016 177.584 -0.044 0.000 1.161 24 A CA 2.420 54.476 52.037 0.032 0.000 0.653 24 A CB -0.865 18.184 19.000 0.082 0.000 0.802 24 A HN 1.203 nan 8.150 nan 0.000 0.457 25 G N -0.355 108.426 108.800 -0.032 0.000 2.432 25 G HA2 -0.183 3.757 3.960 -0.034 0.000 0.219 25 G HA3 -0.183 3.757 3.960 -0.034 0.000 0.219 25 G C 1.428 176.277 174.900 -0.085 0.000 1.135 25 G CA 0.902 45.969 45.100 -0.055 0.000 0.767 25 G HN 0.550 nan 8.290 nan 0.000 0.550 26 I N 0.517 121.021 120.570 -0.110 0.000 3.001 26 I HA -0.002 4.148 4.170 -0.034 0.000 0.268 26 I C 1.440 177.406 176.117 -0.250 0.000 1.267 26 I CA 0.548 61.722 61.300 -0.210 0.000 1.472 26 I CB 0.268 38.113 38.000 -0.259 0.000 1.089 26 I HN 0.047 nan 8.210 nan 0.000 0.468 27 S N 0.218 115.863 115.700 -0.091 0.000 2.593 27 S HA 0.322 4.772 4.470 -0.034 0.000 0.236 27 S C 1.695 176.277 174.600 -0.029 0.000 0.991 27 S CA 0.368 58.585 58.200 0.029 0.000 0.963 27 S CB 0.638 63.855 63.200 0.029 0.000 0.865 27 S HN 0.507 nan 8.310 nan 0.000 0.488 28 A N 1.964 124.746 122.820 -0.063 0.000 1.902 28 A HA -0.091 4.208 4.320 -0.034 0.000 0.217 28 A C 1.888 179.444 177.584 -0.046 0.000 1.181 28 A CA 1.377 53.373 52.037 -0.069 0.000 0.623 28 A CB -0.457 18.502 19.000 -0.069 0.000 0.818 28 A HN 0.348 nan 8.150 nan 0.000 0.443 29 E N 0.345 120.526 120.200 -0.033 0.000 2.331 29 E HA -0.050 4.280 4.350 -0.034 0.000 0.199 29 E C 1.521 178.122 176.600 0.001 0.000 1.008 29 E CA 1.034 57.426 56.400 -0.014 0.000 0.843 29 E CB -0.148 29.547 29.700 -0.008 0.000 0.761 29 E HN 0.506 nan 8.360 nan 0.000 0.507 30 S N -1.387 114.315 115.700 0.003 0.000 2.597 30 S HA 0.275 4.725 4.470 -0.034 0.000 0.224 30 S C 1.300 175.878 174.600 -0.036 0.000 0.955 30 S CA 0.385 58.578 58.200 -0.012 0.000 0.933 30 S CB 0.693 63.879 63.200 -0.025 0.000 0.788 30 S HN 0.450 nan 8.310 nan 0.000 0.488 31 G N 1.751 110.526 108.800 -0.041 0.000 2.225 31 G HA2 -0.244 3.696 3.960 -0.034 0.000 0.254 31 G HA3 -0.244 3.696 3.960 -0.034 0.000 0.254 31 G C 0.135 174.990 174.900 -0.075 0.000 0.988 31 G CA -0.186 44.883 45.100 -0.051 0.000 0.625 31 G HN 0.525 nan 8.290 nan 0.000 0.527 32 I N 3.824 124.340 120.570 -0.090 0.000 2.471 32 I HA 0.263 4.413 4.170 -0.034 0.000 0.286 32 I C -1.216 174.797 176.117 -0.172 0.000 1.079 32 I CA -1.806 59.414 61.300 -0.133 0.000 1.398 32 I CB 0.918 38.837 38.000 -0.134 0.000 1.403 32 I HN 0.007 nan 8.210 nan 0.000 0.530 33 P HA 0.130 nan 4.420 nan 0.000 0.278 33 P C -0.218 176.828 177.300 -0.423 0.000 1.238 33 P CA -0.293 62.656 63.100 -0.252 0.000 0.794 33 P CB 0.906 32.478 31.700 -0.213 0.000 0.955 34 T N -0.895 113.449 114.554 -0.349 0.000 2.771 34 T HA 0.265 4.595 4.350 -0.034 0.000 0.290 34 T C 0.808 175.141 174.700 -0.612 0.000 1.005 34 T CA 0.058 61.906 62.100 -0.419 0.000 0.944 34 T CB 0.044 68.813 68.868 -0.165 0.000 1.147 34 T HN 0.206 nan 8.240 nan 0.000 0.534 35 F N 0.003 119.810 119.950 -0.238 0.000 2.514 35 F HA 0.421 4.928 4.527 -0.032 0.000 0.281 35 F C 1.710 177.374 175.800 -0.226 0.000 1.060 35 F CA -0.230 57.481 58.000 -0.481 0.000 1.397 35 F CB 0.195 38.758 39.000 -0.728 0.000 1.129 35 F HN 0.224 nan 8.300 nan 0.000 0.620 36 R N -0.858 119.715 120.500 0.122 0.000 2.960 36 R HA 0.644 4.964 4.340 -0.034 0.000 0.249 36 R C 0.397 176.760 176.300 0.104 0.000 1.192 36 R CA -0.323 55.877 56.100 0.167 0.000 1.035 36 R CB 1.115 31.551 30.300 0.226 0.000 1.234 36 R HN 0.206 nan 8.270 nan 0.000 0.493 37 G N -0.386 108.479 108.800 0.108 0.000 2.509 37 G HA2 -0.248 3.692 3.960 -0.034 0.000 0.256 37 G HA3 -0.248 3.692 3.960 -0.034 0.000 0.256 37 G C -0.515 174.418 174.900 0.055 0.000 1.152 37 G CA -0.004 45.140 45.100 0.072 0.000 0.951 37 G HN 0.821 nan 8.290 nan 0.000 0.559 38 E N 0.539 120.758 120.200 0.031 0.000 2.259 38 E HA 0.502 4.832 4.350 -0.034 0.000 0.281 38 E C 0.849 177.455 176.600 0.009 0.000 1.027 38 E CA 0.527 56.940 56.400 0.020 0.000 0.838 38 E CB 0.024 29.730 29.700 0.010 0.000 1.066 38 E HN 1.187 nan 8.360 nan 0.000 0.401 39 D N 0.802 121.211 120.400 0.015 0.000 3.059 39 D HA -0.134 4.486 4.640 -0.034 0.000 0.220 39 D C 0.779 177.081 176.300 0.004 0.000 1.169 39 D CA 1.444 55.447 54.000 0.006 0.000 0.902 39 D CB -1.292 39.500 40.800 -0.014 0.000 1.116 39 D HN 0.953 nan 8.370 nan 0.000 0.417 40 G N 0.022 108.838 108.800 0.027 0.000 2.559 40 G HA2 0.268 4.208 3.960 -0.034 0.000 0.235 40 G HA3 0.268 4.208 3.960 -0.034 0.000 0.235 40 G C 1.465 176.417 174.900 0.087 0.000 1.266 40 G CA -0.438 44.677 45.100 0.025 0.000 0.847 40 G HN 0.219 nan 8.290 nan 0.000 0.583 41 L N 0.442 121.687 121.223 0.037 0.000 2.093 41 L HA -0.011 4.309 4.340 -0.034 0.000 0.208 41 L C 2.015 179.270 176.870 0.642 0.000 1.085 41 L CA 0.858 55.860 54.840 0.271 0.000 0.755 41 L CB -0.126 41.988 42.059 0.091 0.000 0.904 41 L HN 0.690 nan 8.230 nan 0.000 0.435 42 W N 0.137 121.642 121.300 0.343 0.000 3.315 42 W HA -0.035 4.604 4.660 -0.035 0.000 0.263 42 W C 2.030 178.657 176.519 0.179 0.000 1.336 42 W CA -0.249 57.261 57.345 0.276 0.000 1.544 42 W CB -0.185 29.431 29.460 0.260 0.000 1.068 42 W HN 0.148 nan 8.180 nan 0.000 0.741 43 R N -0.062 120.674 120.500 0.394 0.000 2.513 43 R HA 0.152 4.472 4.340 -0.034 0.000 0.245 43 R C 1.308 177.685 176.300 0.127 0.000 0.908 43 R CA 0.839 57.066 56.100 0.212 0.000 1.023 43 R CB -0.354 30.039 30.300 0.155 0.000 1.338 43 R HN 0.097 nan 8.270 nan 0.000 0.575 44 K N -0.527 119.949 120.400 0.127 0.000 2.402 44 K HA 0.584 4.884 4.320 -0.034 0.000 0.204 44 K C -0.497 175.879 176.600 -0.373 0.000 1.056 44 K CA 0.247 56.449 56.287 -0.142 0.000 1.069 44 K CB 0.059 32.416 32.500 -0.238 0.000 0.888 44 K HN 0.499 nan 8.250 nan 0.000 0.546 45 Y N -1.166 119.327 120.300 0.323 0.000 2.609 45 Y HA 0.430 4.960 4.550 -0.033 0.000 0.336 45 Y C -1.313 174.697 175.900 0.184 0.000 1.129 45 Y CA -2.069 56.231 58.100 0.332 0.000 1.040 45 Y CB 2.043 40.869 38.460 0.610 0.000 1.310 45 Y HN 0.079 nan 8.280 nan 0.000 0.460 46 D N 3.626 124.151 120.400 0.208 0.000 2.412 46 D HA 0.299 4.919 4.640 -0.034 0.000 0.224 46 D C -1.769 174.373 176.300 -0.263 0.000 1.093 46 D CA -2.575 51.401 54.000 -0.039 0.000 0.850 46 D CB 1.593 42.381 40.800 -0.020 0.000 1.046 46 D HN 0.157 nan 8.370 nan 0.000 0.507 47 P HA -0.175 nan 4.420 nan 0.000 0.218 47 P C 1.033 178.105 177.300 -0.380 0.000 1.148 47 P CA 1.235 63.812 63.100 -0.872 0.000 0.822 47 P CB 0.236 31.108 31.700 -1.379 0.000 0.784 48 E N 0.060 120.071 120.200 -0.314 0.000 2.338 48 E HA -0.124 4.206 4.350 -0.034 0.000 0.197 48 E C 1.886 178.420 176.600 -0.110 0.000 1.007 48 E CA 1.796 58.077 56.400 -0.197 0.000 0.849 48 E CB -1.304 28.281 29.700 -0.192 0.000 0.774 48 E HN 0.559 nan 8.360 nan 0.000 0.506 49 E N -0.465 119.671 120.200 -0.107 0.000 2.256 49 E HA 0.282 4.612 4.350 -0.034 0.000 0.198 49 E C 2.289 178.874 176.600 -0.025 0.000 0.908 49 E CA 1.060 57.435 56.400 -0.041 0.000 0.915 49 E CB -0.226 29.465 29.700 -0.014 0.000 0.890 49 E HN 0.891 nan 8.360 nan 0.000 0.484 50 V N -3.726 116.119 119.914 -0.114 0.000 3.471 50 V HA 0.726 4.825 4.120 -0.034 0.000 0.258 50 V C 1.731 177.760 176.094 -0.108 0.000 1.192 50 V CA 0.996 63.193 62.300 -0.171 0.000 1.116 50 V CB 0.650 32.130 31.823 -0.571 0.000 0.792 50 V HN 0.735 nan 8.190 nan 0.000 0.459 51 A N 0.685 123.434 122.820 -0.119 0.000 2.585 51 A HA 0.702 5.002 4.320 -0.034 0.000 0.281 51 A C 0.488 178.068 177.584 -0.007 0.000 0.945 51 A CA 0.429 52.454 52.037 -0.018 0.000 1.031 51 A CB -0.085 18.931 19.000 0.027 0.000 1.221 51 A HN 0.786 nan 8.150 nan 0.000 0.496 52 S N -1.051 114.647 115.700 -0.004 0.000 2.568 52 S HA 0.586 5.035 4.470 -0.034 0.000 0.293 52 S C 0.669 175.260 174.600 -0.015 0.000 1.089 52 S CA -0.457 57.760 58.200 0.028 0.000 0.945 52 S CB 1.282 64.502 63.200 0.034 0.000 1.077 52 S HN 0.453 nan 8.310 nan 0.000 0.485 53 I N 2.706 123.257 120.570 -0.030 0.000 2.226 53 I HA -0.116 4.034 4.170 -0.034 0.000 0.245 53 I C 2.463 178.612 176.117 0.054 0.000 1.100 53 I CA 2.319 63.604 61.300 -0.025 0.000 1.374 53 I CB -0.921 37.046 38.000 -0.054 0.000 1.057 53 I HN 0.929 nan 8.210 nan 0.000 0.413 54 S N -0.057 115.660 115.700 0.028 0.000 2.382 54 S HA -0.082 4.368 4.470 -0.034 0.000 0.228 54 S C 2.231 176.859 174.600 0.046 0.000 1.027 54 S CA 0.939 59.155 58.200 0.027 0.000 0.991 54 S CB -1.674 61.526 63.200 0.000 0.000 0.823 54 S HN 0.500 nan 8.310 nan 0.000 0.469 55 G N 0.318 109.146 108.800 0.047 0.000 2.403 55 G HA2 -0.043 3.897 3.960 -0.034 0.000 0.216 55 G HA3 -0.043 3.897 3.960 -0.034 0.000 0.216 55 G C 1.162 176.125 174.900 0.106 0.000 1.154 55 G CA 0.544 45.677 45.100 0.054 0.000 0.784 55 G HN 0.524 nan 8.290 nan 0.000 0.538 56 F N 1.436 121.372 119.950 -0.024 0.000 2.113 56 F HA 0.086 4.593 4.527 -0.032 0.000 0.297 56 F C 2.654 178.547 175.800 0.155 0.000 1.103 56 F CA 1.601 59.603 58.000 0.004 0.000 1.248 56 F CB 0.049 38.954 39.000 -0.158 0.000 0.999 56 F HN 0.001 nan 8.300 nan 0.000 0.475 57 K N -0.122 120.418 120.400 0.233 0.000 2.209 57 K HA -0.184 4.116 4.320 -0.034 0.000 0.204 57 K C 2.304 178.990 176.600 0.145 0.000 1.048 57 K CA 1.171 57.536 56.287 0.129 0.000 0.940 57 K CB -0.212 32.300 32.500 0.021 0.000 0.729 57 K HN 0.275 nan 8.250 nan 0.000 0.451 58 R N 0.923 121.478 120.500 0.091 0.000 2.062 58 R HA -0.068 4.252 4.340 -0.034 0.000 0.229 58 R C 0.098 176.435 176.300 0.061 0.000 1.128 58 R CA 1.317 57.458 56.100 0.069 0.000 0.960 58 R CB 0.162 30.485 30.300 0.039 0.000 0.855 58 R HN 0.024 nan 8.270 nan 0.000 0.432 59 N N -0.303 118.408 118.700 0.018 0.000 2.732 59 N HA 0.139 4.858 4.740 -0.034 0.000 0.247 59 N C -2.260 173.193 175.510 -0.094 0.000 1.305 59 N CA -1.503 51.529 53.050 -0.030 0.000 0.762 59 N CB 1.928 40.415 38.487 -0.001 0.000 1.361 59 N HN -0.096 nan 8.380 nan 0.000 0.545 60 P HA -0.178 nan 4.420 nan 0.000 0.221 60 P C 1.100 178.435 177.300 0.058 0.000 1.145 60 P CA 0.795 63.648 63.100 -0.412 0.000 0.795 60 P CB 0.535 31.826 31.700 -0.681 0.000 0.775 61 R N 0.165 120.680 120.500 0.025 0.000 2.148 61 R HA -0.033 4.287 4.340 -0.034 0.000 0.227 61 R C 2.250 178.656 176.300 0.176 0.000 1.103 61 R CA 1.187 57.356 56.100 0.115 0.000 0.983 61 R CB -0.592 29.700 30.300 -0.014 0.000 0.874 61 R HN 0.068 nan 8.270 nan 0.000 0.451 62 A N 0.647 123.551 122.820 0.139 0.000 1.858 62 A HA -0.199 4.101 4.320 -0.034 0.000 0.216 62 A C 1.924 179.641 177.584 0.222 0.000 1.190 62 A CA 1.308 53.441 52.037 0.161 0.000 0.617 62 A CB -0.836 18.235 19.000 0.119 0.000 0.827 62 A HN 0.508 nan 8.150 nan 0.000 0.443 63 F N -0.760 119.234 119.950 0.073 0.000 2.069 63 F HA -0.206 4.302 4.527 -0.032 0.000 0.298 63 F C 2.039 177.888 175.800 0.082 0.000 1.113 63 F CA 1.825 59.835 58.000 0.016 0.000 1.214 63 F CB -0.607 38.376 39.000 -0.029 0.000 0.978 63 F HN 0.396 nan 8.300 nan 0.000 0.474 64 W N 0.910 122.334 121.300 0.206 0.000 2.363 64 W HA -0.105 4.534 4.660 -0.034 0.000 0.296 64 W C 2.432 179.032 176.519 0.134 0.000 1.212 64 W CA 1.286 58.721 57.345 0.150 0.000 1.260 64 W CB -0.356 29.277 29.460 0.288 0.000 1.131 64 W HN 0.066 nan 8.180 nan 0.000 0.530 65 E N -0.634 119.751 120.200 0.309 0.000 2.158 65 E HA -0.178 4.152 4.350 -0.034 0.000 0.191 65 E C 1.808 178.481 176.600 0.122 0.000 0.982 65 E CA 0.978 57.485 56.400 0.178 0.000 0.823 65 E CB -0.451 29.333 29.700 0.141 0.000 0.766 65 E HN 0.298 nan 8.360 nan 0.000 0.468 66 F N 1.192 121.121 119.950 -0.036 0.000 2.146 66 F HA -0.174 4.333 4.527 -0.033 0.000 0.298 66 F C 2.464 178.165 175.800 -0.165 0.000 1.096 66 F CA 1.421 59.333 58.000 -0.147 0.000 1.275 66 F CB -0.212 38.678 39.000 -0.183 0.000 1.008 66 F HN -0.129 nan 8.300 nan 0.000 0.480 67 S N 0.101 115.790 115.700 -0.019 0.000 2.423 67 S HA -0.159 4.290 4.470 -0.034 0.000 0.231 67 S C 1.985 176.686 174.600 0.168 0.000 1.014 67 S CA 1.402 59.580 58.200 -0.036 0.000 0.965 67 S CB -0.345 62.778 63.200 -0.128 0.000 0.785 67 S HN 0.526 nan 8.310 nan 0.000 0.495 68 M N 0.804 120.486 119.600 0.137 0.000 2.349 68 M HA 0.036 4.496 4.480 -0.034 0.000 0.266 68 M C 2.520 178.757 176.300 -0.105 0.000 1.076 68 M CA 1.411 56.666 55.300 -0.074 0.000 1.126 68 M CB -0.495 31.955 32.600 -0.250 0.000 1.392 68 M HN 0.533 nan 8.290 nan 0.000 0.440 69 E N 0.377 120.489 120.200 -0.147 0.000 2.204 69 E HA -0.079 4.251 4.350 -0.034 0.000 0.194 69 E C 1.403 177.891 176.600 -0.186 0.000 0.989 69 E CA 0.936 57.240 56.400 -0.160 0.000 0.824 69 E CB -0.453 29.134 29.700 -0.189 0.000 0.756 69 E HN 0.364 nan 8.360 nan 0.000 0.477 70 M N 0.711 120.163 119.600 -0.248 0.000 2.723 70 M HA 0.237 4.697 4.480 -0.034 0.000 0.270 70 M C -0.052 176.202 176.300 -0.076 0.000 1.282 70 M CA -0.183 54.992 55.300 -0.208 0.000 0.995 70 M CB -0.140 32.266 32.600 -0.324 0.000 1.430 70 M HN 0.058 nan 8.290 nan 0.000 0.477 71 K N 2.536 122.923 120.400 -0.022 0.000 2.081 71 K HA 0.361 4.661 4.320 -0.034 0.000 0.230 71 K C 0.035 176.649 176.600 0.023 0.000 1.199 71 K CA 0.301 56.621 56.287 0.055 0.000 1.130 71 K CB -0.614 31.918 32.500 0.053 0.000 1.386 71 K HN 0.545 nan 8.250 nan 0.000 0.280 76 A N 0.332 123.132 122.820 -0.032 0.000 2.330 76 A HA 1.063 5.362 4.320 -0.034 0.000 0.329 76 A C -0.174 177.365 177.584 -0.075 0.000 1.135 76 A CA 0.182 52.185 52.037 -0.056 0.000 0.817 76 A CB 1.099 20.051 19.000 -0.080 0.000 1.269 76 A HN 2.251 nan 8.150 nan 0.000 0.469 77 E N 1.030 121.183 120.200 -0.079 0.000 2.312 77 E HA 0.733 5.063 4.350 -0.034 0.000 0.267 77 E C -3.185 173.324 176.600 -0.152 0.000 0.894 77 E CA -2.165 54.181 56.400 -0.089 0.000 0.773 77 E CB 0.743 30.433 29.700 -0.017 0.000 1.241 77 E HN 0.580 nan 8.360 nan 0.000 0.432 78 P HA 0.145 nan 4.420 nan 0.000 0.268 78 P C -0.705 176.564 177.300 -0.052 0.000 1.208 78 P CA 0.191 63.042 63.100 -0.414 0.000 0.777 78 P CB 0.477 31.741 31.700 -0.727 0.000 0.875 79 N N 2.201 120.997 118.700 0.160 0.000 2.592 79 N HA 0.416 5.136 4.740 -0.034 0.000 0.292 79 N C -2.117 173.535 175.510 0.237 0.000 1.260 79 N CA -1.997 51.170 53.050 0.194 0.000 0.910 79 N CB -0.358 38.205 38.487 0.127 0.000 1.257 79 N HN 0.095 nan 8.380 nan 0.000 0.569 80 P HA -0.194 nan 4.420 nan 0.000 0.220 80 P C 0.727 178.090 177.300 0.105 0.000 1.144 80 P CA 1.504 64.723 63.100 0.198 0.000 0.800 80 P CB -0.101 31.659 31.700 0.099 0.000 0.772 81 A N 0.058 122.870 122.820 -0.013 0.000 1.872 81 A HA -0.173 4.127 4.320 -0.034 0.000 0.214 81 A C 2.017 179.504 177.584 -0.163 0.000 1.187 81 A CA 1.374 53.333 52.037 -0.130 0.000 0.614 81 A CB -1.745 17.100 19.000 -0.258 0.000 0.826 81 A HN 0.210 nan 8.150 nan 0.000 0.442 82 H N -2.169 116.828 119.070 -0.122 0.000 2.387 82 H HA -0.113 4.422 4.556 -0.034 0.000 0.299 82 H C 1.788 177.026 175.328 -0.150 0.000 1.090 82 H CA 2.168 58.100 56.048 -0.193 0.000 1.332 82 H CB -0.306 29.204 29.762 -0.420 0.000 1.386 82 H HN 0.662 nan 8.280 nan 0.000 0.516 83 Y N 0.110 120.477 120.300 0.112 0.000 2.200 83 Y HA -0.160 4.370 4.550 -0.033 0.000 0.290 83 Y C 2.745 178.665 175.900 0.034 0.000 1.137 83 Y CA 0.419 58.557 58.100 0.062 0.000 1.163 83 Y CB -0.205 38.279 38.460 0.040 0.000 0.988 83 Y HN 0.249 nan 8.280 nan 0.000 0.518 84 A N 0.341 123.259 122.820 0.164 0.000 1.948 84 A HA -0.199 4.101 4.320 -0.034 0.000 0.220 84 A C 2.056 179.671 177.584 0.052 0.000 1.177 84 A CA 1.755 53.840 52.037 0.081 0.000 0.636 84 A CB -0.762 18.261 19.000 0.038 0.000 0.815 84 A HN 0.413 nan 8.150 nan 0.000 0.449 85 I N -0.364 120.233 120.570 0.045 0.000 2.315 85 I HA -0.177 3.973 4.170 -0.034 0.000 0.248 85 I C 2.834 178.969 176.117 0.030 0.000 1.117 85 I CA 1.353 62.665 61.300 0.021 0.000 1.404 85 I CB -1.552 36.466 38.000 0.030 0.000 1.071 85 I HN 0.365 nan 8.210 nan 0.000 0.419 86 A N 0.691 123.553 122.820 0.071 0.000 1.968 86 A HA -0.116 4.184 4.320 -0.034 0.000 0.217 86 A C 2.418 180.039 177.584 0.060 0.000 1.169 86 A CA 1.732 53.811 52.037 0.071 0.000 0.638 86 A CB -0.761 18.308 19.000 0.116 0.000 0.812 86 A HN 0.463 nan 8.150 nan 0.000 0.446 87 E N -0.607 119.635 120.200 0.070 0.000 2.107 87 E HA 0.018 4.348 4.350 -0.034 0.000 0.191 87 E C 1.817 178.430 176.600 0.021 0.000 0.982 87 E CA 1.265 57.693 56.400 0.047 0.000 0.809 87 E CB -0.714 29.016 29.700 0.049 0.000 0.756 87 E HN 0.404 nan 8.360 nan 0.000 0.459 88 L N 0.814 122.046 121.223 0.014 0.000 2.362 88 L HA 0.007 4.326 4.340 -0.034 0.000 0.219 88 L C 2.277 179.137 176.870 -0.017 0.000 1.134 88 L CA 2.216 57.053 54.840 -0.004 0.000 0.807 88 L CB -0.000 42.051 42.059 -0.012 0.000 0.927 88 L HN 0.588 nan 8.230 nan 0.000 0.447 89 E N -1.125 119.067 120.200 -0.014 0.000 2.140 89 E HA -0.097 4.233 4.350 -0.034 0.000 0.191 89 E C 2.181 178.771 176.600 -0.018 0.000 0.973 89 E CA 0.146 56.529 56.400 -0.028 0.000 0.829 89 E CB 0.094 29.778 29.700 -0.027 0.000 0.781 89 E HN 0.409 nan 8.360 nan 0.000 0.466 90 R N 0.044 120.543 120.500 -0.001 0.000 2.115 90 R HA -0.019 4.301 4.340 -0.034 0.000 0.230 90 R C 2.200 178.498 176.300 -0.003 0.000 1.111 90 R CA 1.346 57.447 56.100 0.002 0.000 0.976 90 R CB -0.228 30.079 30.300 0.012 0.000 0.870 90 R HN 0.280 nan 8.270 nan 0.000 0.445 91 M N -0.125 119.472 119.600 -0.004 0.000 2.686 91 M HA 0.053 4.513 4.480 -0.034 0.000 0.246 91 M C 1.100 177.393 176.300 -0.012 0.000 1.096 91 M CA 1.047 56.344 55.300 -0.006 0.000 1.076 91 M CB 0.316 32.913 32.600 -0.004 0.000 1.504 91 M HN 0.528 nan 8.290 nan 0.000 0.524 92 G N -0.242 108.546 108.800 -0.020 0.000 2.205 92 G HA2 -0.352 3.587 3.960 -0.034 0.000 0.261 92 G HA3 -0.352 3.587 3.960 -0.034 0.000 0.261 92 G C 0.805 175.680 174.900 -0.042 0.000 0.980 92 G CA 0.588 45.671 45.100 -0.029 0.000 0.632 92 G HN 0.471 nan 8.290 nan 0.000 0.533 93 I N 0.578 121.126 120.570 -0.036 0.000 2.141 93 I HA 0.488 4.638 4.170 -0.034 0.000 0.236 93 I C 1.901 177.975 176.117 -0.070 0.000 1.071 93 I CA 1.762 63.040 61.300 -0.038 0.000 1.345 93 I CB -0.951 37.036 38.000 -0.021 0.000 1.066 93 I HN 0.432 nan 8.210 nan 0.000 0.406 94 V N 1.776 121.647 119.914 -0.073 0.000 2.479 94 V HA 0.452 4.552 4.120 -0.034 0.000 0.281 94 V C 1.673 177.679 176.094 -0.146 0.000 1.031 94 V CA 0.697 62.937 62.300 -0.101 0.000 1.038 94 V CB 0.347 32.121 31.823 -0.082 0.000 0.981 94 V HN 0.783 nan 8.190 nan 0.000 0.478 95 K N 3.217 123.477 120.400 -0.233 0.000 2.334 95 K HA 0.756 5.056 4.320 -0.034 0.000 0.195 95 K C 0.596 177.097 176.600 -0.165 0.000 1.045 95 K CA 0.906 57.012 56.287 -0.302 0.000 1.004 95 K CB 0.545 32.562 32.500 -0.805 0.000 0.837 95 K HN 1.265 nan 8.250 nan 0.000 0.510 96 A N -0.915 121.833 122.820 -0.120 0.000 2.599 96 A HA 0.584 4.884 4.320 -0.034 0.000 0.294 96 A C -1.728 175.792 177.584 -0.106 0.000 1.055 96 A CA -0.307 51.683 52.037 -0.079 0.000 0.683 96 A CB 1.361 20.348 19.000 -0.022 0.000 1.278 96 A HN 0.327 nan 8.150 nan 0.000 0.412 97 V N 2.209 122.039 119.914 -0.141 0.000 2.448 97 V HA 0.480 4.580 4.120 -0.034 0.000 0.295 97 V C -0.464 175.514 176.094 -0.194 0.000 1.025 97 V CA -0.203 61.959 62.300 -0.231 0.000 0.859 97 V CB 1.398 32.979 31.823 -0.403 0.000 0.988 97 V HN 0.672 nan 8.190 nan 0.000 0.431 98 I N 4.005 124.479 120.570 -0.160 0.000 2.339 98 I HA 0.481 4.631 4.170 -0.034 0.000 0.290 98 I C 0.180 176.126 176.117 -0.286 0.000 0.994 98 I CA 0.071 61.310 61.300 -0.101 0.000 1.191 98 I CB 1.816 39.902 38.000 0.143 0.000 1.343 98 I HN 0.596 nan 8.210 nan 0.000 0.458 99 T N 4.196 118.584 114.554 -0.276 0.000 2.893 99 T HA 0.321 4.651 4.350 -0.034 0.000 0.291 99 T C 0.284 174.771 174.700 -0.354 0.000 1.028 99 T CA -0.366 61.545 62.100 -0.315 0.000 0.995 99 T CB 1.717 70.541 68.868 -0.073 0.000 1.051 99 T HN 0.661 nan 8.240 nan 0.000 0.470 100 Q N 1.559 121.103 119.800 -0.427 0.000 2.319 100 Q HA 0.218 4.538 4.340 -0.034 0.000 0.209 100 Q C 0.210 176.130 176.000 -0.134 0.000 0.884 100 Q CA -0.194 55.308 55.803 -0.501 0.000 0.938 100 Q CB 0.373 28.799 28.738 -0.519 0.000 1.098 100 Q HN 0.494 nan 8.270 nan 0.000 0.517 101 N N 1.328 119.991 118.700 -0.061 0.000 2.483 101 N HA 0.139 4.859 4.740 -0.034 0.000 0.269 101 N C 0.693 176.216 175.510 0.022 0.000 1.209 101 N CA 0.153 53.221 53.050 0.029 0.000 0.969 101 N CB 0.962 39.463 38.487 0.023 0.000 1.173 101 N HN 0.193 nan 8.380 nan 0.000 0.475 102 I N -2.648 117.939 120.570 0.028 0.000 4.147 102 I HA 0.219 4.369 4.170 -0.034 0.000 0.329 102 I C 0.292 176.386 176.117 -0.038 0.000 1.424 102 I CA -0.307 60.991 61.300 -0.003 0.000 1.127 102 I CB 0.057 38.055 38.000 -0.003 0.000 1.128 102 I HN 0.202 nan 8.210 nan 0.000 0.417 103 D N 1.116 121.488 120.400 -0.046 0.000 2.348 103 D HA -0.108 4.511 4.640 -0.034 0.000 0.216 103 D C 1.378 177.613 176.300 -0.108 0.000 0.970 103 D CA 0.442 54.390 54.000 -0.087 0.000 0.889 103 D CB -0.159 40.575 40.800 -0.111 0.000 0.912 103 D HN 0.380 nan 8.370 nan 0.000 0.524 104 M N -0.845 118.706 119.600 -0.082 0.000 2.762 104 M HA -0.238 4.222 4.480 -0.034 0.000 0.190 104 M C 0.418 176.633 176.300 -0.141 0.000 0.586 104 M CA 0.310 55.568 55.300 -0.071 0.000 0.620 104 M CB -1.356 31.215 32.600 -0.048 0.000 2.269 104 M HN 0.233 nan 8.290 nan 0.000 0.563 105 L N -1.051 120.008 121.223 -0.273 0.000 2.376 105 L HA -0.157 4.163 4.340 -0.034 0.000 0.219 105 L C 2.390 178.976 176.870 -0.472 0.000 1.133 105 L CA 0.768 55.300 54.840 -0.514 0.000 0.816 105 L CB -0.588 40.894 42.059 -0.962 0.000 0.933 105 L HN 0.467 nan 8.230 nan 0.000 0.449 106 H N -0.042 118.935 119.070 -0.155 0.000 2.395 106 H HA -0.108 4.428 4.556 -0.033 0.000 0.299 106 H C 2.226 177.502 175.328 -0.087 0.000 1.070 106 H CA 1.278 57.285 56.048 -0.067 0.000 1.356 106 H CB 0.173 29.919 29.762 -0.026 0.000 1.401 106 H HN 0.362 nan 8.280 nan 0.000 0.524 107 Q N 0.135 119.956 119.800 0.034 0.000 2.020 107 Q HA -0.062 4.257 4.340 -0.034 0.000 0.198 107 Q C 2.794 178.781 176.000 -0.022 0.000 0.974 107 Q CA 2.093 57.902 55.803 0.009 0.000 0.829 107 Q CB -0.435 28.306 28.738 0.005 0.000 0.894 107 Q HN 0.455 nan 8.270 nan 0.000 0.433 108 R N 0.701 121.162 120.500 -0.066 0.000 2.159 108 R HA 0.047 4.366 4.340 -0.034 0.000 0.237 108 R C 2.110 178.367 176.300 -0.071 0.000 1.131 108 R CA 1.701 57.761 56.100 -0.067 0.000 0.982 108 R CB -1.623 28.613 30.300 -0.106 0.000 0.868 108 R HN 0.398 nan 8.270 nan 0.000 0.453 109 A N -1.470 121.253 122.820 -0.163 0.000 2.167 109 A HA 0.424 4.724 4.320 -0.034 0.000 0.214 109 A C 2.079 179.684 177.584 0.035 0.000 1.151 109 A CA 1.297 53.189 52.037 -0.242 0.000 0.735 109 A CB -0.241 18.496 19.000 -0.439 0.000 0.802 109 A HN 1.697 nan 8.150 nan 0.000 0.467 110 G N -1.662 107.161 108.800 0.039 0.000 2.184 110 G HA2 -0.165 3.775 3.960 -0.034 0.000 0.206 110 G HA3 -0.165 3.775 3.960 -0.034 0.000 0.206 110 G C 0.247 175.175 174.900 0.046 0.000 0.995 110 G CA 0.144 45.284 45.100 0.066 0.000 0.651 110 G HN 0.534 nan 8.290 nan 0.000 0.511 111 S N 0.285 116.008 115.700 0.038 0.000 2.528 111 S HA 0.579 5.029 4.470 -0.034 0.000 0.277 111 S C 1.503 176.108 174.600 0.009 0.000 1.297 111 S CA 0.784 58.997 58.200 0.021 0.000 1.052 111 S CB 1.504 64.716 63.200 0.020 0.000 0.917 111 S HN 1.104 nan 8.310 nan 0.000 0.492 112 R N 2.075 122.573 120.500 -0.003 0.000 2.146 112 R HA 0.302 4.622 4.340 -0.034 0.000 0.206 112 R C 1.325 177.617 176.300 -0.013 0.000 1.049 112 R CA 1.059 57.157 56.100 -0.003 0.000 1.029 112 R CB -0.972 29.328 30.300 -0.001 0.000 0.949 112 R HN 0.704 nan 8.270 nan 0.000 0.471 113 R N 1.052 121.534 120.500 -0.030 0.000 2.565 113 R HA 0.622 4.942 4.340 -0.034 0.000 0.286 113 R C -0.858 175.407 176.300 -0.059 0.000 1.256 113 R CA -0.084 55.994 56.100 -0.037 0.000 1.238 113 R CB -0.524 29.750 30.300 -0.044 0.000 1.153 113 R HN 0.249 nan 8.270 nan 0.000 0.553 114 V N 3.935 123.822 119.914 -0.046 0.000 2.407 114 V HA 0.439 4.539 4.120 -0.034 0.000 0.291 114 V C -0.195 175.874 176.094 -0.042 0.000 1.018 114 V CA -0.794 61.467 62.300 -0.064 0.000 0.842 114 V CB 1.739 33.541 31.823 -0.035 0.000 0.996 114 V HN 0.726 nan 8.190 nan 0.000 0.426 115 L N 4.821 126.011 121.223 -0.056 0.000 2.264 115 L HA 0.483 4.802 4.340 -0.034 0.000 0.287 115 L C 0.446 177.290 176.870 -0.044 0.000 1.039 115 L CA -0.306 54.515 54.840 -0.031 0.000 0.829 115 L CB 1.180 43.228 42.059 -0.017 0.000 1.211 115 L HN 0.664 nan 8.230 nan 0.000 0.427 116 E N 3.687 123.873 120.200 -0.024 0.000 1.802 116 E HA -0.007 4.323 4.350 -0.034 0.000 0.265 116 E C 0.864 177.452 176.600 -0.020 0.000 1.168 116 E CA -0.350 56.033 56.400 -0.028 0.000 1.033 116 E CB 0.826 30.524 29.700 -0.004 0.000 1.095 116 E HN 0.489 nan 8.360 nan 0.000 0.436 117 L N 1.485 122.668 121.223 -0.067 0.000 2.129 117 L HA -0.235 4.085 4.340 -0.034 0.000 0.212 117 L C 1.208 178.123 176.870 0.074 0.000 1.087 117 L CA 2.050 56.866 54.840 -0.039 0.000 0.757 117 L CB -0.356 41.621 42.059 -0.136 0.000 0.896 117 L HN 0.569 nan 8.230 nan 0.000 0.434 118 H N -1.430 117.617 119.070 -0.038 0.000 2.488 118 H HA 0.418 4.953 4.556 -0.035 0.000 0.294 118 H C 1.193 176.485 175.328 -0.060 0.000 1.088 118 H CA -0.251 55.761 56.048 -0.061 0.000 1.086 118 H CB -0.130 29.577 29.762 -0.092 0.000 1.569 118 H HN 0.440 nan 8.280 nan 0.000 0.548 119 G N 1.458 110.298 108.800 0.068 0.000 2.645 119 G HA2 -0.261 3.679 3.960 -0.034 0.000 0.246 119 G HA3 -0.261 3.679 3.960 -0.034 0.000 0.246 119 G C -0.176 174.730 174.900 0.010 0.000 1.322 119 G CA -0.081 45.033 45.100 0.024 0.000 0.898 119 G HN 0.649 nan 8.290 nan 0.000 0.573 120 S N -2.466 113.231 115.700 -0.006 0.000 2.615 120 S HA 0.655 5.104 4.470 -0.034 0.000 0.269 120 S C 0.716 175.288 174.600 -0.046 0.000 1.161 120 S CA 0.075 58.260 58.200 -0.026 0.000 0.817 120 S CB 1.554 64.746 63.200 -0.015 0.000 1.131 120 S HN 0.873 nan 8.310 nan 0.000 0.467 121 M N 1.238 120.770 119.600 -0.113 0.000 2.618 121 M HA 0.111 4.571 4.480 -0.034 0.000 0.240 121 M C 1.963 178.218 176.300 -0.075 0.000 1.123 121 M CA 1.240 56.425 55.300 -0.192 0.000 1.060 121 M CB -2.207 30.090 32.600 -0.506 0.000 1.535 121 M HN 1.003 nan 8.290 nan 0.000 0.507 122 D N 1.890 122.296 120.400 0.010 0.000 2.149 122 D HA -0.149 4.471 4.640 -0.034 0.000 0.194 122 D C 1.166 177.597 176.300 0.218 0.000 1.001 122 D CA 1.555 55.630 54.000 0.124 0.000 0.849 122 D CB -0.030 40.823 40.800 0.088 0.000 0.939 122 D HN 0.443 nan 8.370 nan 0.000 0.449 123 K N -1.630 118.878 120.400 0.180 0.000 2.395 123 K HA 0.743 5.042 4.320 -0.034 0.000 0.247 123 K C -1.445 175.301 176.600 0.243 0.000 0.973 123 K CA -0.713 55.710 56.287 0.226 0.000 0.828 123 K CB 2.628 35.223 32.500 0.159 0.000 1.272 123 K HN 0.170 nan 8.250 nan 0.000 0.439 124 L N 0.297 121.713 121.223 0.321 0.000 2.359 124 L HA 0.483 4.803 4.340 -0.034 0.000 0.256 124 L C -1.073 175.993 176.870 0.328 0.000 1.026 124 L CA -0.679 54.353 54.840 0.321 0.000 0.828 124 L CB 2.065 44.367 42.059 0.407 0.000 1.406 124 L HN 0.523 nan 8.230 nan 0.000 0.413 125 D N -0.224 120.339 120.400 0.271 0.000 2.879 125 D HA 0.222 4.841 4.640 -0.034 0.000 0.236 125 D C -1.358 175.117 176.300 0.292 0.000 1.171 125 D CA -0.328 53.829 54.000 0.261 0.000 0.868 125 D CB 2.757 43.656 40.800 0.166 0.000 1.598 125 D HN 0.500 nan 8.370 nan 0.000 0.497 126 C N 3.587 123.084 119.300 0.328 0.000 2.482 126 C HA 0.241 4.680 4.460 -0.034 0.000 0.378 126 C C 2.003 177.129 174.990 0.227 0.000 1.284 126 C CA -0.406 58.795 59.018 0.305 0.000 1.826 126 C CB -1.289 26.635 27.740 0.307 0.000 2.473 126 C HN 0.603 nan 8.230 nan 0.000 0.562 127 L N 3.870 125.244 121.223 0.252 0.000 2.465 127 L HA 0.012 4.332 4.340 -0.034 0.000 0.224 127 L C 1.695 178.589 176.870 0.039 0.000 1.145 127 L CA 0.885 55.827 54.840 0.170 0.000 0.834 127 L CB -0.423 41.746 42.059 0.182 0.000 0.944 127 L HN 0.718 nan 8.230 nan 0.000 0.451 128 D N -0.216 120.205 120.400 0.036 0.000 2.320 128 D HA -0.059 4.561 4.640 -0.034 0.000 0.228 128 D C 1.956 178.096 176.300 -0.268 0.000 0.978 128 D CA 1.420 55.382 54.000 -0.064 0.000 0.905 128 D CB 0.077 40.912 40.800 0.058 0.000 1.051 128 D HN 0.455 nan 8.370 nan 0.000 0.471 129 C N -0.626 118.567 119.300 -0.179 0.000 2.906 129 C HA 0.321 4.761 4.460 -0.034 0.000 0.274 129 C C 0.610 175.487 174.990 -0.188 0.000 1.257 129 C CA -0.248 58.643 59.018 -0.211 0.000 1.695 129 C CB -0.972 26.753 27.740 -0.025 0.000 1.958 129 C HN 0.370 nan 8.230 nan 0.000 0.619 130 H N -0.716 118.409 119.070 0.091 0.000 3.415 130 H HA -0.142 4.395 4.556 -0.031 0.000 0.213 130 H C 0.305 175.666 175.328 0.054 0.000 1.091 130 H CA 1.622 57.712 56.048 0.070 0.000 1.182 130 H CB -1.827 27.960 29.762 0.041 0.000 1.160 130 H HN 0.685 nan 8.280 nan 0.000 0.319 131 E N 2.230 122.510 120.200 0.134 0.000 2.415 131 E HA 0.262 4.591 4.350 -0.034 0.000 0.262 131 E C 0.469 177.049 176.600 -0.034 0.000 1.038 131 E CA 0.682 57.081 56.400 -0.002 0.000 0.921 131 E CB 0.675 30.352 29.700 -0.039 0.000 0.950 131 E HN 0.427 nan 8.360 nan 0.000 0.438 132 T N 1.217 115.642 114.554 -0.214 0.000 2.856 132 T HA 0.655 4.984 4.350 -0.034 0.000 0.283 132 T C -0.890 173.632 174.700 -0.298 0.000 1.008 132 T CA -0.662 61.382 62.100 -0.094 0.000 0.997 132 T CB 0.493 69.355 68.868 -0.009 0.000 0.992 132 T HN 0.349 nan 8.240 nan 0.000 0.454 133 Y N -0.499 119.923 120.300 0.203 0.000 2.609 133 Y HA 0.539 5.069 4.550 -0.033 0.000 0.342 133 Y C -0.137 175.900 175.900 0.228 0.000 1.058 133 Y CA -1.300 56.928 58.100 0.214 0.000 1.055 133 Y CB 1.756 40.435 38.460 0.365 0.000 1.292 133 Y HN 0.620 nan 8.280 nan 0.000 0.476 134 D N 0.421 121.033 120.400 0.355 0.000 2.193 134 D HA -0.028 4.592 4.640 -0.034 0.000 0.249 134 D C 0.426 176.947 176.300 0.370 0.000 1.034 134 D CA -0.425 53.750 54.000 0.292 0.000 0.902 134 D CB 1.317 42.221 40.800 0.174 0.000 1.182 134 D HN 0.808 nan 8.370 nan 0.000 0.436 135 W N 2.216 123.628 121.300 0.187 0.000 2.331 135 W HA -0.280 4.360 4.660 -0.034 0.000 0.291 135 W C 1.694 178.298 176.519 0.143 0.000 1.214 135 W CA 1.620 59.078 57.345 0.187 0.000 1.228 135 W CB 0.252 29.782 29.460 0.116 0.000 1.135 135 W HN 0.406 nan 8.180 nan 0.000 0.537 136 S N 0.289 115.982 115.700 -0.011 0.000 2.400 136 S HA -0.282 4.168 4.470 -0.034 0.000 0.232 136 S C 1.333 175.769 174.600 -0.272 0.000 1.025 136 S CA 1.712 59.812 58.200 -0.167 0.000 0.993 136 S CB -0.776 62.401 63.200 -0.039 0.000 0.808 136 S HN 0.467 nan 8.310 nan 0.000 0.478 137 E N -0.065 119.980 120.200 -0.258 0.000 2.338 137 E HA 0.031 4.361 4.350 -0.034 0.000 0.197 137 E C 0.736 176.867 176.600 -0.781 0.000 1.007 137 E CA 1.010 57.128 56.400 -0.471 0.000 0.849 137 E CB -0.118 29.291 29.700 -0.484 0.000 0.774 137 E HN 0.773 nan 8.360 nan 0.000 0.506 138 F N -1.916 117.746 119.950 -0.480 0.000 2.784 138 F HA 0.084 4.591 4.527 -0.034 0.000 0.323 138 F C 1.721 177.064 175.800 -0.762 0.000 1.085 138 F CA -0.243 57.417 58.000 -0.567 0.000 1.196 138 F CB 0.287 38.951 39.000 -0.560 0.000 1.053 138 F HN -0.143 nan 8.300 nan 0.000 0.578 139 V N 0.806 120.164 119.914 -0.927 0.000 2.527 139 V HA -0.265 3.834 4.120 -0.034 0.000 0.255 139 V C 2.080 178.043 176.094 -0.219 0.000 1.081 139 V CA 2.247 64.073 62.300 -0.790 0.000 1.092 139 V CB -0.065 31.366 31.823 -0.652 0.000 0.673 139 V HN 0.242 nan 8.190 nan 0.000 0.470 140 E N -0.536 119.555 120.200 -0.182 0.000 2.140 140 E HA -0.076 4.254 4.350 -0.034 0.000 0.191 140 E C 1.905 178.486 176.600 -0.032 0.000 0.973 140 E CA 1.115 57.469 56.400 -0.077 0.000 0.829 140 E CB -0.320 29.327 29.700 -0.089 0.000 0.781 140 E HN 0.667 nan 8.360 nan 0.000 0.466 141 D N 0.232 120.612 120.400 -0.033 0.000 2.194 141 D HA -0.082 4.538 4.640 -0.034 0.000 0.204 141 D C 1.627 177.960 176.300 0.057 0.000 0.964 141 D CA 0.319 54.322 54.000 0.006 0.000 0.846 141 D CB -0.315 40.495 40.800 0.017 0.000 0.962 141 D HN 0.069 nan 8.370 nan 0.000 0.490 142 F N 1.894 121.806 119.950 -0.063 0.000 2.102 142 F HA -0.119 4.388 4.527 -0.033 0.000 0.298 142 F C 1.737 177.574 175.800 0.062 0.000 1.105 142 F CA 1.431 59.447 58.000 0.028 0.000 1.239 142 F CB -0.434 38.658 39.000 0.153 0.000 0.991 142 F HN -0.082 nan 8.300 nan 0.000 0.474 143 N N -0.142 118.612 118.700 0.091 0.000 2.364 143 N HA -0.145 4.575 4.740 -0.034 0.000 0.183 143 N C 1.586 177.051 175.510 -0.075 0.000 1.022 143 N CA 1.003 54.048 53.050 -0.008 0.000 0.883 143 N CB -0.258 38.273 38.487 0.072 0.000 0.965 143 N HN 0.359 nan 8.380 nan 0.000 0.438 144 K N 0.854 121.219 120.400 -0.058 0.000 2.458 144 K HA 0.247 4.547 4.320 -0.034 0.000 0.194 144 K C 1.224 177.775 176.600 -0.081 0.000 1.024 144 K CA 0.579 56.832 56.287 -0.057 0.000 1.108 144 K CB -0.530 31.950 32.500 -0.033 0.000 0.846 144 K HN 0.302 nan 8.250 nan 0.000 0.518 145 G N -1.814 106.900 108.800 -0.144 0.000 2.176 145 G HA2 -0.024 3.916 3.960 -0.034 0.000 0.253 145 G HA3 -0.024 3.916 3.960 -0.034 0.000 0.253 145 G C 0.230 175.074 174.900 -0.093 0.000 0.979 145 G CA 0.843 45.853 45.100 -0.150 0.000 0.641 145 G HN 1.366 nan 8.290 nan 0.000 0.530 146 E N 0.665 120.830 120.200 -0.057 0.000 2.167 146 E HA 0.675 5.005 4.350 -0.034 0.000 0.284 146 E C 0.708 177.307 176.600 -0.001 0.000 1.016 146 E CA -0.383 56.007 56.400 -0.015 0.000 0.817 146 E CB 0.436 30.138 29.700 0.004 0.000 1.080 146 E HN 1.546 nan 8.360 nan 0.000 0.397 147 I N 0.149 120.708 120.570 -0.018 0.000 2.588 147 I HA 0.393 4.543 4.170 -0.034 0.000 0.283 147 I C -1.947 174.033 176.117 -0.228 0.000 1.119 147 I CA -1.797 59.430 61.300 -0.121 0.000 1.419 147 I CB 0.974 38.932 38.000 -0.069 0.000 1.394 147 I HN 0.289 nan 8.210 nan 0.000 0.562 148 P HA 0.046 nan 4.420 nan 0.000 0.264 148 P C -1.006 176.092 177.300 -0.337 0.000 1.183 148 P CA 0.068 62.786 63.100 -0.637 0.000 0.763 148 P CB 0.713 31.497 31.700 -1.526 0.000 0.807 149 R N 2.557 122.999 120.500 -0.096 0.000 2.574 149 R HA 0.330 4.650 4.340 -0.034 0.000 0.288 149 R C -0.774 175.525 176.300 -0.000 0.000 1.004 149 R CA -0.727 55.311 56.100 -0.103 0.000 0.895 149 R CB 1.385 31.566 30.300 -0.197 0.000 1.191 149 R HN 0.604 nan 8.270 nan 0.000 0.444 150 C N 5.279 124.567 119.300 -0.019 0.000 2.590 150 C HA 0.070 4.510 4.460 -0.034 0.000 0.411 150 C C 1.945 176.975 174.990 0.066 0.000 1.420 150 C CA -0.121 58.950 59.018 0.089 0.000 1.643 150 C CB -0.131 27.709 27.740 0.167 0.000 2.528 150 C HN 0.914 nan 8.230 nan 0.000 0.606 151 R N 4.703 125.265 120.500 0.103 0.000 2.313 151 R HA 0.035 4.355 4.340 -0.034 0.000 0.199 151 R C 1.412 177.775 176.300 0.106 0.000 0.958 151 R CA 1.157 57.297 56.100 0.067 0.000 1.047 151 R CB -0.480 29.833 30.300 0.022 0.000 0.955 151 R HN 0.879 nan 8.270 nan 0.000 0.481 152 K N 0.050 120.550 120.400 0.167 0.000 2.262 152 K HA 0.013 4.313 4.320 -0.034 0.000 0.200 152 K C 1.451 178.091 176.600 0.067 0.000 1.058 152 K CA 1.020 57.375 56.287 0.115 0.000 0.974 152 K CB 0.182 32.764 32.500 0.136 0.000 0.910 152 K HN 0.313 nan 8.250 nan 0.000 0.484 153 C N -1.559 117.781 119.300 0.067 0.000 3.491 153 C HA 0.539 4.979 4.460 -0.034 0.000 0.298 153 C C 1.289 176.274 174.990 -0.008 0.000 1.424 153 C CA 0.143 59.178 59.018 0.030 0.000 1.772 153 C CB -0.090 27.672 27.740 0.036 0.000 2.447 153 C HN 0.633 nan 8.230 nan 0.000 0.670 154 G N 1.752 110.530 108.800 -0.038 0.000 2.162 154 G HA2 -0.235 3.704 3.960 -0.034 0.000 0.260 154 G HA3 -0.235 3.704 3.960 -0.034 0.000 0.260 154 G C 0.187 174.938 174.900 -0.249 0.000 0.976 154 G CA 0.706 45.720 45.100 -0.143 0.000 0.655 154 G HN 1.205 nan 8.290 nan 0.000 0.533 155 S N -1.089 114.540 115.700 -0.119 0.000 2.576 155 S HA 0.475 4.925 4.470 -0.034 0.000 0.276 155 S C 0.919 175.405 174.600 -0.190 0.000 1.339 155 S CA -0.118 58.039 58.200 -0.072 0.000 1.039 155 S CB 0.511 63.788 63.200 0.128 0.000 0.902 155 S HN 0.327 nan 8.310 nan 0.000 0.516 156 Y N 2.459 122.679 120.300 -0.134 0.000 2.532 156 Y HA 0.257 4.787 4.550 -0.034 0.000 0.283 156 Y C -0.408 175.290 175.900 -0.337 0.000 1.181 156 Y CA -0.306 57.638 58.100 -0.259 0.000 1.256 156 Y CB 0.167 38.413 38.460 -0.356 0.000 1.112 156 Y HN 0.675 nan 8.280 nan 0.000 0.521 157 Y N -0.067 120.369 120.300 0.227 0.000 2.723 157 Y HA 0.339 4.869 4.550 -0.033 0.000 0.374 157 Y C -0.241 175.949 175.900 0.484 0.000 1.062 157 Y CA -0.871 57.429 58.100 0.333 0.000 1.321 157 Y CB 0.259 38.874 38.460 0.258 0.000 1.405 157 Y HN -0.254 nan 8.280 nan 0.000 0.583 158 V N 2.208 122.491 119.914 0.616 0.000 2.334 158 V HA 0.189 4.289 4.120 -0.034 0.000 0.267 158 V C 0.038 176.503 176.094 0.617 0.000 1.040 158 V CA -0.932 61.631 62.300 0.439 0.000 0.866 158 V CB 1.002 32.847 31.823 0.036 0.000 1.019 158 V HN 0.371 nan 8.190 nan 0.000 0.468 159 K N 8.057 128.621 120.400 0.272 0.000 2.213 159 K HA 0.478 4.778 4.320 -0.034 0.000 0.270 159 K C -2.549 174.023 176.600 -0.046 0.000 1.002 159 K CA -2.038 54.133 56.287 -0.193 0.000 0.868 159 K CB 2.004 34.138 32.500 -0.611 0.000 1.093 159 K HN 0.365 nan 8.250 nan 0.000 0.454 160 P HA 0.063 nan 4.420 nan 0.000 0.272 160 P C -0.758 176.493 177.300 -0.081 0.000 1.223 160 P CA -0.141 62.980 63.100 0.036 0.000 0.784 160 P CB 0.608 32.333 31.700 0.042 0.000 0.923 161 R N 1.043 121.534 120.500 -0.013 0.000 4.980 161 R HA 0.150 4.470 4.340 -0.034 0.000 0.190 161 R C 0.279 176.542 176.300 -0.062 0.000 2.095 161 R CA -0.085 55.993 56.100 -0.035 0.000 1.717 161 R CB -0.879 29.430 30.300 0.014 0.000 1.337 161 R HN 0.368 nan 8.270 nan 0.000 0.820 162 V N -2.633 117.210 119.914 -0.118 0.000 2.581 162 V HA 0.409 4.509 4.120 -0.034 0.000 0.303 162 V C 0.379 176.369 176.094 -0.174 0.000 1.041 162 V CA -1.038 61.195 62.300 -0.111 0.000 0.907 162 V CB 2.120 33.888 31.823 -0.091 0.000 0.994 162 V HN -0.134 nan 8.190 nan 0.000 0.442 163 V N 6.125 125.941 119.914 -0.163 0.000 2.415 163 V HA 0.243 4.343 4.120 -0.034 0.000 0.267 163 V C 0.461 176.351 176.094 -0.340 0.000 1.042 163 V CA 0.228 62.385 62.300 -0.237 0.000 1.000 163 V CB 0.031 31.699 31.823 -0.258 0.000 1.015 163 V HN 0.733 nan 8.190 nan 0.000 0.478 164 L N 4.098 125.132 121.223 -0.314 0.000 2.400 164 L HA 0.578 4.898 4.340 -0.034 0.000 0.264 164 L C 0.015 176.720 176.870 -0.275 0.000 1.061 164 L CA -0.822 53.822 54.840 -0.326 0.000 0.799 164 L CB 0.887 42.764 42.059 -0.304 0.000 1.240 164 L HN 0.344 nan 8.230 nan 0.000 0.461 165 F N 0.702 120.553 119.950 -0.165 0.000 2.563 165 F HA 0.266 4.773 4.527 -0.034 0.000 0.363 165 F C 1.313 177.043 175.800 -0.116 0.000 1.123 165 F CA 1.213 59.131 58.000 -0.137 0.000 1.307 165 F CB 0.246 39.159 39.000 -0.145 0.000 1.115 165 F HN 0.663 nan 8.300 nan 0.000 0.592 166 G N 1.737 110.622 108.800 0.142 0.000 2.157 166 G HA2 -0.237 3.703 3.960 -0.034 0.000 0.248 166 G HA3 -0.237 3.703 3.960 -0.034 0.000 0.248 166 G C -0.043 174.858 174.900 0.002 0.000 0.979 166 G CA -0.174 44.956 45.100 0.050 0.000 0.650 166 G HN 0.579 nan 8.290 nan 0.000 0.529 167 E N 0.897 121.082 120.200 -0.026 0.000 2.227 167 E HA 0.506 4.836 4.350 -0.034 0.000 0.268 167 E C -2.248 174.326 176.600 -0.043 0.000 0.907 167 E CA -1.837 54.531 56.400 -0.054 0.000 0.786 167 E CB 2.316 31.953 29.700 -0.105 0.000 1.191 167 E HN 0.202 nan 8.360 nan 0.000 0.411 168 P HA 0.207 nan 4.420 nan 0.000 0.276 168 P C -0.841 176.454 177.300 -0.008 0.000 1.244 168 P CA -0.568 62.528 63.100 -0.006 0.000 0.801 168 P CB 0.775 32.475 31.700 -0.001 0.000 1.006 169 L N 2.559 123.796 121.223 0.024 0.000 2.418 169 L HA 0.342 4.662 4.340 -0.034 0.000 0.265 169 L C -1.782 175.112 176.870 0.041 0.000 1.143 169 L CA -1.795 53.073 54.840 0.047 0.000 0.809 169 L CB -0.816 41.303 42.059 0.100 0.000 1.124 169 L HN 0.343 nan 8.230 nan 0.000 0.456 170 P HA 0.010 nan 4.420 nan 0.000 0.262 170 P C -0.124 177.208 177.300 0.054 0.000 1.199 170 P CA 0.018 63.140 63.100 0.038 0.000 0.763 170 P CB 0.527 32.250 31.700 0.038 0.000 0.790 171 Q N 2.996 122.822 119.800 0.043 0.000 2.045 171 Q HA -0.225 4.095 4.340 -0.034 0.000 0.206 171 Q C 2.054 178.109 176.000 0.091 0.000 0.991 171 Q CA 1.831 57.665 55.803 0.051 0.000 0.851 171 Q CB -0.283 28.463 28.738 0.014 0.000 0.911 171 Q HN 0.500 nan 8.270 nan 0.000 0.418 172 R N 0.035 120.585 120.500 0.083 0.000 2.091 172 R HA -0.087 4.233 4.340 -0.034 0.000 0.238 172 R C 2.405 178.806 176.300 0.168 0.000 1.136 172 R CA 1.814 57.994 56.100 0.134 0.000 0.959 172 R CB -0.654 29.700 30.300 0.091 0.000 0.856 172 R HN 0.191 nan 8.270 nan 0.000 0.437 173 T N 1.447 116.066 114.554 0.108 0.000 2.777 173 T HA -0.068 4.262 4.350 -0.034 0.000 0.266 173 T C 1.656 176.410 174.700 0.090 0.000 1.040 173 T CA 0.984 63.134 62.100 0.083 0.000 1.141 173 T CB -0.196 68.706 68.868 0.057 0.000 0.868 173 T HN 0.074 nan 8.240 nan 0.000 0.444 174 L N 0.892 122.182 121.223 0.112 0.000 2.083 174 L HA 0.041 4.361 4.340 -0.034 0.000 0.209 174 L C 1.971 178.924 176.870 0.138 0.000 1.083 174 L CA 1.578 56.486 54.840 0.114 0.000 0.752 174 L CB -0.940 41.188 42.059 0.115 0.000 0.899 174 L HN 0.201 nan 8.230 nan 0.000 0.433 175 F N 0.698 120.654 119.950 0.011 0.000 2.102 175 F HA -0.178 4.348 4.527 -0.001 0.000 0.298 175 F C 2.371 178.164 175.800 -0.012 0.000 1.105 175 F CA 1.914 59.913 58.000 -0.002 0.000 1.239 175 F CB -0.422 38.578 39.000 -0.001 0.000 0.991 175 F HN 0.180 nan 8.300 nan 0.000 0.474 176 E N 0.666 120.776 120.200 -0.150 0.000 2.077 176 E HA -0.199 4.131 4.350 -0.034 0.000 0.193 176 E C 2.440 178.926 176.600 -0.190 0.000 0.989 176 E CA 1.261 57.512 56.400 -0.248 0.000 0.800 176 E CB -1.027 28.631 29.700 -0.071 0.000 0.746 176 E HN 0.486 nan 8.360 nan 0.000 0.452 177 A N 1.337 124.113 122.820 -0.073 0.000 1.902 177 A HA -0.144 4.156 4.320 -0.034 0.000 0.217 177 A C 2.353 179.909 177.584 -0.046 0.000 1.181 177 A CA 1.151 53.182 52.037 -0.010 0.000 0.623 177 A CB -0.649 18.388 19.000 0.063 0.000 0.818 177 A HN 0.167 nan 8.150 nan 0.000 0.443 178 I N -0.404 120.113 120.570 -0.088 0.000 2.252 178 I HA -0.204 3.946 4.170 -0.034 0.000 0.245 178 I C 2.421 178.405 176.117 -0.223 0.000 1.102 178 I CA 1.141 62.374 61.300 -0.112 0.000 1.385 178 I CB -0.416 37.552 38.000 -0.053 0.000 1.064 178 I HN 0.312 nan 8.210 nan 0.000 0.414 179 E N 0.685 120.659 120.200 -0.377 0.000 2.085 179 E HA -0.278 4.052 4.350 -0.034 0.000 0.194 179 E C 2.006 178.267 176.600 -0.564 0.000 0.994 179 E CA 1.404 57.450 56.400 -0.589 0.000 0.801 179 E CB -0.219 29.065 29.700 -0.693 0.000 0.743 179 E HN 0.429 nan 8.360 nan 0.000 0.453 180 E N 0.556 120.587 120.200 -0.281 0.000 2.072 180 E HA -0.065 4.265 4.350 -0.034 0.000 0.191 180 E C 1.848 178.443 176.600 -0.008 0.000 0.985 180 E CA 1.179 57.526 56.400 -0.088 0.000 0.801 180 E CB -0.238 29.487 29.700 0.041 0.000 0.750 180 E HN 0.237 nan 8.360 nan 0.000 0.452 181 A N 0.316 123.118 122.820 -0.029 0.000 2.067 181 A HA -0.178 4.122 4.320 -0.034 0.000 0.219 181 A C 1.836 179.344 177.584 -0.126 0.000 1.158 181 A CA 1.428 53.413 52.037 -0.087 0.000 0.661 181 A CB -0.219 18.642 19.000 -0.231 0.000 0.801 181 A HN 0.111 nan 8.150 nan 0.000 0.452 182 K N -1.018 119.309 120.400 -0.122 0.000 2.099 182 K HA 0.020 4.319 4.320 -0.034 0.000 0.203 182 K C 0.404 177.064 176.600 0.101 0.000 1.047 182 K CA 0.878 57.147 56.287 -0.031 0.000 0.963 182 K CB -0.119 32.372 32.500 -0.014 0.000 0.759 182 K HN 0.697 nan 8.250 nan 0.000 0.451 183 H N 0.169 119.153 119.070 -0.143 0.000 2.820 183 H HA 0.146 4.681 4.556 -0.035 0.000 0.291 183 H C -0.222 174.893 175.328 -0.356 0.000 1.412 183 H CA -0.934 54.972 56.048 -0.238 0.000 1.176 183 H CB -0.395 29.197 29.762 -0.284 0.000 1.467 183 H HN 0.208 nan 8.280 nan 0.000 0.517 184 C N -0.350 118.931 119.300 -0.033 0.000 2.797 184 C HA 0.275 4.715 4.460 -0.034 0.000 0.306 184 C C 0.797 175.835 174.990 0.079 0.000 1.207 184 C CA -0.864 58.194 59.018 0.066 0.000 1.507 184 C CB 2.286 30.167 27.740 0.236 0.000 2.028 184 C HN 0.569 nan 8.230 nan 0.000 0.475 185 D N 1.589 122.058 120.400 0.114 0.000 2.417 185 D HA 0.368 4.988 4.640 -0.034 0.000 0.207 185 D C 0.415 176.773 176.300 0.097 0.000 1.075 185 D CA 0.579 54.627 54.000 0.080 0.000 0.851 185 D CB 0.402 41.242 40.800 0.067 0.000 0.976 185 D HN 1.127 nan 8.370 nan 0.000 0.505 186 A N -0.011 122.894 122.820 0.141 0.000 2.402 186 A HA 0.587 4.887 4.320 -0.034 0.000 0.291 186 A C -1.963 175.745 177.584 0.207 0.000 1.051 186 A CA -0.766 51.355 52.037 0.140 0.000 0.716 186 A CB 1.123 20.178 19.000 0.091 0.000 1.223 186 A HN 0.104 nan 8.150 nan 0.000 0.425 187 F N 2.867 122.841 119.950 0.040 0.000 2.499 187 F HA 0.682 5.188 4.527 -0.033 0.000 0.333 187 F C -0.374 175.480 175.800 0.090 0.000 1.138 187 F CA -0.583 57.444 58.000 0.045 0.000 0.945 187 F CB 1.774 40.769 39.000 -0.008 0.000 1.181 187 F HN 0.613 nan 8.300 nan 0.000 0.435 188 M N 7.225 126.697 119.600 -0.212 0.000 2.243 188 M HA 0.643 5.103 4.480 -0.034 0.000 0.324 188 M C -1.917 174.303 176.300 -0.134 0.000 1.031 188 M CA -0.625 54.631 55.300 -0.074 0.000 0.949 188 M CB 1.381 33.944 32.600 -0.062 0.000 1.615 188 M HN 0.323 nan 8.290 nan 0.000 0.430 189 V N 5.590 125.535 119.914 0.052 0.000 2.427 189 V HA 0.593 4.692 4.120 -0.034 0.000 0.286 189 V C -0.677 175.425 176.094 0.014 0.000 1.034 189 V CA -0.589 61.789 62.300 0.130 0.000 0.893 189 V CB 1.693 33.685 31.823 0.281 0.000 0.982 189 V HN 0.705 nan 8.190 nan 0.000 0.452 190 V N 2.992 122.913 119.914 0.012 0.000 2.577 190 V HA 0.704 4.804 4.120 -0.034 0.000 0.303 190 V C 0.696 176.769 176.094 -0.035 0.000 1.042 190 V CA -0.037 62.239 62.300 -0.040 0.000 0.872 190 V CB 1.317 33.100 31.823 -0.068 0.000 0.998 190 V HN 1.154 nan 8.190 nan 0.000 0.423 191 G N 3.386 112.163 108.800 -0.039 0.000 2.338 191 G HA2 -0.197 3.743 3.960 -0.034 0.000 0.296 191 G HA3 -0.197 3.743 3.960 -0.034 0.000 0.296 191 G C 0.059 174.966 174.900 0.011 0.000 1.040 191 G CA 0.809 45.892 45.100 -0.028 0.000 1.004 191 G HN 1.102 nan 8.290 nan 0.000 0.509 192 S N -1.007 114.723 115.700 0.051 0.000 2.594 192 S HA 0.666 5.116 4.470 -0.034 0.000 0.296 192 S C 1.138 175.818 174.600 0.134 0.000 1.124 192 S CA 0.655 58.924 58.200 0.116 0.000 1.011 192 S CB 1.737 65.067 63.200 0.216 0.000 1.016 192 S HN 0.832 nan 8.310 nan 0.000 0.485 193 S N 4.001 119.790 115.700 0.147 0.000 2.447 193 S HA 0.119 4.569 4.470 -0.034 0.000 0.233 193 S C 0.907 175.618 174.600 0.185 0.000 1.006 193 S CA 0.829 59.121 58.200 0.153 0.000 0.957 193 S CB -0.936 62.366 63.200 0.170 0.000 0.773 193 S HN 0.930 nan 8.310 nan 0.000 0.507 194 L N 0.110 121.462 121.223 0.215 0.000 3.597 194 L HA -0.177 4.142 4.340 -0.034 0.000 0.440 194 L C 0.775 177.779 176.870 0.223 0.000 1.277 194 L CA 0.264 55.233 54.840 0.215 0.000 0.852 194 L CB -2.056 40.137 42.059 0.224 0.000 1.708 194 L HN 0.405 nan 8.230 nan 0.000 0.885 195 V N -4.284 115.776 119.914 0.244 0.000 3.484 195 V HA 0.289 4.389 4.120 -0.034 0.000 0.252 195 V C 0.963 177.283 176.094 0.376 0.000 1.282 195 V CA 0.632 63.119 62.300 0.313 0.000 1.104 195 V CB 1.280 33.265 31.823 0.271 0.000 0.868 195 V HN 0.167 nan 8.190 nan 0.000 0.457 196 V N 1.990 122.082 119.914 0.298 0.000 2.432 196 V HA 0.507 4.606 4.120 -0.034 0.000 0.271 196 V C -0.573 175.663 176.094 0.236 0.000 1.046 196 V CA -0.264 62.227 62.300 0.318 0.000 0.945 196 V CB 0.434 32.411 31.823 0.257 0.000 0.992 196 V HN 0.429 nan 8.190 nan 0.000 0.471 197 Y N 7.311 127.718 120.300 0.179 0.000 2.453 197 Y HA 0.561 5.090 4.550 -0.036 0.000 0.326 197 Y C -0.851 175.131 175.900 0.136 0.000 1.186 197 Y CA -1.825 56.362 58.100 0.146 0.000 1.200 197 Y CB 1.241 39.757 38.460 0.093 0.000 1.247 197 Y HN 0.516 nan 8.280 nan 0.000 0.482 198 P HA 0.079 nan 4.420 nan 0.000 0.249 198 P C 0.653 177.996 177.300 0.073 0.000 1.229 198 P CA 0.780 64.002 63.100 0.204 0.000 0.788 198 P CB 0.115 31.917 31.700 0.169 0.000 1.072 199 A N 1.589 124.483 122.820 0.124 0.000 1.908 199 A HA -0.068 4.232 4.320 -0.034 0.000 0.218 199 A C 2.388 179.985 177.584 0.022 0.000 1.181 199 A CA 1.833 53.976 52.037 0.177 0.000 0.627 199 A CB -1.347 17.829 19.000 0.293 0.000 0.818 199 A HN 0.264 nan 8.150 nan 0.000 0.445 200 A N -0.798 121.889 122.820 -0.222 0.000 2.178 200 A HA -0.060 4.240 4.320 -0.034 0.000 0.218 200 A C 1.794 179.143 177.584 -0.392 0.000 1.157 200 A CA 1.852 53.643 52.037 -0.411 0.000 0.689 200 A CB -0.386 18.187 19.000 -0.711 0.000 0.787 200 A HN 0.542 nan 8.150 nan 0.000 0.465 201 E N -0.059 119.949 120.200 -0.320 0.000 2.285 201 E HA 0.005 4.334 4.350 -0.034 0.000 0.194 201 E C 1.699 178.244 176.600 -0.091 0.000 0.997 201 E CA 0.442 56.809 56.400 -0.055 0.000 0.845 201 E CB -0.350 29.373 29.700 0.039 0.000 0.782 201 E HN 0.649 nan 8.360 nan 0.000 0.491 202 L N 0.549 121.634 121.223 -0.230 0.000 2.042 202 L HA -0.128 4.192 4.340 -0.034 0.000 0.210 202 L C -0.691 175.785 176.870 -0.656 0.000 1.076 202 L CA 1.329 55.959 54.840 -0.350 0.000 0.749 202 L CB -1.346 40.557 42.059 -0.260 0.000 0.893 202 L HN 0.184 nan 8.230 nan 0.000 0.432 203 P HA -0.183 nan 4.420 nan 0.000 0.216 203 P C 1.148 178.040 177.300 -0.679 0.000 1.150 203 P CA 1.481 64.128 63.100 -0.754 0.000 0.837 203 P CB -0.028 31.388 31.700 -0.473 0.000 0.786 204 Y N -1.155 118.907 120.300 -0.397 0.000 2.263 204 Y HA -0.062 4.468 4.550 -0.034 0.000 0.292 204 Y C 2.267 178.003 175.900 -0.274 0.000 1.130 204 Y CA 0.829 58.759 58.100 -0.283 0.000 1.179 204 Y CB -0.961 37.404 38.460 -0.159 0.000 0.998 204 Y HN -0.119 nan 8.280 nan 0.000 0.532 205 I N -0.617 119.866 120.570 -0.146 0.000 2.394 205 I HA -0.289 3.861 4.170 -0.034 0.000 0.251 205 I C 2.417 178.387 176.117 -0.245 0.000 1.136 205 I CA 1.184 62.385 61.300 -0.164 0.000 1.425 205 I CB -0.420 37.484 38.000 -0.160 0.000 1.079 205 I HN 0.202 nan 8.210 nan 0.000 0.425 206 A N 0.166 122.722 122.820 -0.441 0.000 1.975 206 A HA -0.110 4.190 4.320 -0.034 0.000 0.215 206 A C 2.356 179.762 177.584 -0.297 0.000 1.170 206 A CA 0.840 52.614 52.037 -0.438 0.000 0.656 206 A CB -0.219 18.265 19.000 -0.860 0.000 0.821 206 A HN 0.110 nan 8.150 nan 0.000 0.449 207 K N 0.379 120.579 120.400 -0.333 0.000 2.025 207 K HA -0.144 4.156 4.320 -0.034 0.000 0.207 207 K C 2.248 178.761 176.600 -0.145 0.000 1.049 207 K CA 2.043 58.180 56.287 -0.250 0.000 0.933 207 K CB -0.474 31.825 32.500 -0.334 0.000 0.714 207 K HN 0.388 nan 8.250 nan 0.000 0.438 208 K N 0.292 120.623 120.400 -0.114 0.000 2.362 208 K HA 0.053 4.352 4.320 -0.034 0.000 0.200 208 K C 1.853 178.416 176.600 -0.061 0.000 1.046 208 K CA 1.456 57.704 56.287 -0.064 0.000 0.952 208 K CB -0.613 31.865 32.500 -0.037 0.000 0.753 208 K HN 0.372 nan 8.250 nan 0.000 0.466 209 A N -0.871 121.900 122.820 -0.081 0.000 2.251 209 A HA 0.482 4.782 4.320 -0.034 0.000 0.209 209 A C 1.898 179.453 177.584 -0.048 0.000 1.187 209 A CA 1.014 53.016 52.037 -0.059 0.000 0.823 209 A CB -0.405 18.558 19.000 -0.063 0.000 0.846 209 A HN 1.491 nan 8.150 nan 0.000 0.486 210 G N -2.051 106.715 108.800 -0.055 0.000 2.157 210 G HA2 0.124 4.064 3.960 -0.034 0.000 0.239 210 G HA3 0.124 4.064 3.960 -0.034 0.000 0.239 210 G C 0.362 175.244 174.900 -0.029 0.000 0.982 210 G CA 0.175 45.252 45.100 -0.039 0.000 0.650 210 G HN 1.521 nan 8.290 nan 0.000 0.527 211 A N -0.034 122.765 122.820 -0.036 0.000 2.340 211 A HA 0.857 5.156 4.320 -0.034 0.000 0.268 211 A C 0.713 178.301 177.584 0.007 0.000 1.100 211 A CA 1.089 53.127 52.037 0.003 0.000 0.803 211 A CB 0.420 19.439 19.000 0.031 0.000 1.043 211 A HN 1.831 nan 8.150 nan 0.000 0.488 212 K N 2.435 122.859 120.400 0.041 0.000 2.382 212 K HA 0.494 4.794 4.320 -0.034 0.000 0.275 212 K C -0.155 176.497 176.600 0.087 0.000 1.009 212 K CA 0.120 56.436 56.287 0.049 0.000 0.970 212 K CB -0.035 32.499 32.500 0.057 0.000 0.934 212 K HN 0.668 nan 8.250 nan 0.000 0.479 213 M N 2.562 122.215 119.600 0.087 0.000 2.227 213 M HA 0.546 5.005 4.480 -0.034 0.000 0.335 213 M C -0.723 175.795 176.300 0.364 0.000 1.053 213 M CA -1.009 54.404 55.300 0.187 0.000 0.973 213 M CB 0.584 33.132 32.600 -0.088 0.000 1.623 213 M HN 0.568 nan 8.290 nan 0.000 0.434 214 I N 4.150 124.961 120.570 0.402 0.000 2.533 214 I HA 0.586 4.736 4.170 -0.034 0.000 0.290 214 I C -0.858 175.296 176.117 0.061 0.000 1.056 214 I CA -0.705 60.720 61.300 0.207 0.000 1.057 214 I CB 2.861 40.915 38.000 0.091 0.000 1.240 214 I HN 0.660 nan 8.210 nan 0.000 0.423 215 I N 6.620 127.031 120.570 -0.265 0.000 2.478 215 I HA 0.434 4.583 4.170 -0.034 0.000 0.287 215 I C -1.390 174.558 176.117 -0.282 0.000 1.042 215 I CA -0.602 60.398 61.300 -0.500 0.000 1.067 215 I CB 1.640 38.819 38.000 -1.370 0.000 1.233 215 I HN 0.231 nan 8.210 nan 0.000 0.431 216 V N 6.873 126.683 119.914 -0.175 0.000 2.311 216 V HA 0.501 4.601 4.120 -0.034 0.000 0.275 216 V C -0.457 175.575 176.094 -0.104 0.000 1.022 216 V CA -0.444 61.786 62.300 -0.117 0.000 0.830 216 V CB 1.010 32.783 31.823 -0.082 0.000 1.012 216 V HN 0.751 nan 8.190 nan 0.000 0.452 217 N N 2.653 121.295 118.700 -0.098 0.000 2.277 217 N HA 0.616 5.336 4.740 -0.034 0.000 0.286 217 N C 0.613 176.093 175.510 -0.049 0.000 1.140 217 N CA -0.066 52.944 53.050 -0.068 0.000 0.799 217 N CB 2.161 40.608 38.487 -0.067 0.000 1.596 217 N HN 0.498 nan 8.380 nan 0.000 0.473 218 A N 1.411 124.210 122.820 -0.034 0.000 2.248 218 A HA 0.025 4.325 4.320 -0.034 0.000 0.210 218 A C -0.037 177.538 177.584 -0.016 0.000 1.174 218 A CA 1.148 53.169 52.037 -0.025 0.000 0.750 218 A CB -0.797 18.190 19.000 -0.022 0.000 0.780 218 A HN 0.704 nan 8.150 nan 0.000 0.478 219 E N -1.307 118.884 120.200 -0.015 0.000 2.396 219 E HA 0.359 4.689 4.350 -0.034 0.000 0.280 219 E C -3.362 173.234 176.600 -0.006 0.000 1.065 219 E CA -2.158 54.240 56.400 -0.004 0.000 0.831 219 E CB 0.788 30.495 29.700 0.012 0.000 1.272 219 E HN 0.010 nan 8.360 nan 0.000 0.443 220 P HA 0.031 nan 4.420 nan 0.000 0.271 220 P C -0.153 177.166 177.300 0.031 0.000 1.216 220 P CA 0.155 63.259 63.100 0.007 0.000 0.771 220 P CB 0.841 32.552 31.700 0.018 0.000 0.864 221 T N -0.286 114.289 114.554 0.036 0.000 2.929 221 T HA 0.342 4.672 4.350 -0.034 0.000 0.284 221 T C 0.985 175.753 174.700 0.114 0.000 1.014 221 T CA -0.874 61.275 62.100 0.082 0.000 1.051 221 T CB 0.715 69.639 68.868 0.093 0.000 1.028 221 T HN 0.072 nan 8.240 nan 0.000 0.485 222 M N 1.900 121.581 119.600 0.135 0.000 2.788 222 M HA 0.319 4.779 4.480 -0.034 0.000 0.224 222 M C 1.235 177.647 176.300 0.187 0.000 1.078 222 M CA 0.192 55.578 55.300 0.144 0.000 1.046 222 M CB -1.183 31.500 32.600 0.139 0.000 1.690 222 M HN 0.927 nan 8.290 nan 0.000 0.532 223 A N -2.195 120.756 122.820 0.218 0.000 2.635 223 A HA 0.239 4.538 4.320 -0.034 0.000 0.279 223 A C 1.206 178.976 177.584 0.310 0.000 1.122 223 A CA -0.298 51.899 52.037 0.268 0.000 0.965 223 A CB -0.047 19.140 19.000 0.310 0.000 1.221 223 A HN 0.258 nan 8.150 nan 0.000 0.566 224 D N 1.577 122.136 120.400 0.264 0.000 2.116 224 D HA -0.135 4.485 4.640 -0.034 0.000 0.193 224 D C -0.681 175.811 176.300 0.320 0.000 0.998 224 D CA 1.733 55.910 54.000 0.295 0.000 0.836 224 D CB -1.406 39.468 40.800 0.123 0.000 0.951 224 D HN 0.284 nan 8.370 nan 0.000 0.449 225 P HA -0.201 nan 4.420 nan 0.000 0.220 225 P C 1.757 179.091 177.300 0.056 0.000 1.155 225 P CA 1.977 65.142 63.100 0.109 0.000 0.880 225 P CB -0.277 31.478 31.700 0.090 0.000 0.790 226 I N -3.669 116.878 120.570 -0.039 0.000 2.700 226 I HA -0.079 4.071 4.170 -0.034 0.000 0.261 226 I C 1.150 177.049 176.117 -0.364 0.000 1.219 226 I CA 1.174 62.308 61.300 -0.277 0.000 1.463 226 I CB -1.832 35.805 38.000 -0.606 0.000 1.092 226 I HN -0.202 nan 8.210 nan 0.000 0.452 227 F N 0.719 120.631 119.950 -0.063 0.000 2.385 227 F HA 0.408 4.915 4.527 -0.033 0.000 0.336 227 F C 1.303 177.094 175.800 -0.016 0.000 1.100 227 F CA -0.660 57.317 58.000 -0.037 0.000 1.116 227 F CB 0.723 39.708 39.000 -0.024 0.000 1.166 227 F HN 0.107 nan 8.300 nan 0.000 0.511 228 D N 0.905 121.406 120.400 0.167 0.000 2.269 228 D HA -0.023 4.596 4.640 -0.034 0.000 0.208 228 D C -0.051 176.310 176.300 0.100 0.000 0.963 228 D CA 1.145 55.205 54.000 0.099 0.000 0.864 228 D CB 0.715 41.557 40.800 0.070 0.000 0.936 228 D HN 0.190 nan 8.370 nan 0.000 0.505 229 V N 1.045 121.038 119.914 0.130 0.000 2.851 229 V HA 0.179 4.279 4.120 -0.034 0.000 0.290 229 V C -1.883 174.230 176.094 0.031 0.000 1.330 229 V CA -0.902 61.440 62.300 0.070 0.000 0.944 229 V CB 2.080 33.931 31.823 0.047 0.000 1.090 229 V HN -0.063 nan 8.190 nan 0.000 0.436 230 K N 6.980 127.373 120.400 -0.012 0.000 2.221 230 K HA 0.667 4.967 4.320 -0.034 0.000 0.258 230 K C -1.149 175.412 176.600 -0.066 0.000 0.944 230 K CA -0.630 55.602 56.287 -0.092 0.000 0.823 230 K CB 2.628 35.056 32.500 -0.120 0.000 1.113 230 K HN 0.651 nan 8.250 nan 0.000 0.431 231 I N 3.638 124.158 120.570 -0.084 0.000 2.354 231 I HA 0.313 4.462 4.170 -0.034 0.000 0.286 231 I C 0.017 176.096 176.117 -0.062 0.000 1.007 231 I CA -0.923 60.343 61.300 -0.057 0.000 1.167 231 I CB 1.498 39.468 38.000 -0.050 0.000 1.320 231 I HN 0.580 nan 8.210 nan 0.000 0.458 232 I N 7.002 127.545 120.570 -0.044 0.000 2.281 232 I HA 0.620 4.769 4.170 -0.034 0.000 0.293 232 I C 0.271 176.369 176.117 -0.031 0.000 1.085 232 I CA 0.542 61.818 61.300 -0.039 0.000 1.257 232 I CB -0.073 37.911 38.000 -0.027 0.000 1.430 232 I HN 0.760 nan 8.210 nan 0.000 0.489 233 G N 6.297 115.076 108.800 -0.036 0.000 2.427 233 G HA2 0.271 4.211 3.960 -0.034 0.000 0.306 233 G HA3 0.271 4.211 3.960 -0.034 0.000 0.306 233 G C -1.690 173.189 174.900 -0.036 0.000 1.280 233 G CA -0.907 44.174 45.100 -0.031 0.000 0.837 233 G HN 0.418 nan 8.290 nan 0.000 0.482 234 K N 0.460 120.840 120.400 -0.033 0.000 2.201 234 K HA 0.540 4.840 4.320 -0.034 0.000 0.278 234 K C 1.163 177.736 176.600 -0.046 0.000 1.027 234 K CA 0.106 56.370 56.287 -0.039 0.000 0.909 234 K CB 1.991 34.472 32.500 -0.032 0.000 1.062 234 K HN 0.535 nan 8.250 nan 0.000 0.465 235 A N 3.119 125.902 122.820 -0.061 0.000 1.940 235 A HA -0.134 4.166 4.320 -0.034 0.000 0.219 235 A C 2.046 179.589 177.584 -0.069 0.000 1.176 235 A CA 2.063 54.054 52.037 -0.076 0.000 0.631 235 A CB -0.874 18.061 19.000 -0.109 0.000 0.814 235 A HN 0.947 nan 8.150 nan 0.000 0.446 236 G N -0.903 107.860 108.800 -0.061 0.000 2.471 236 G HA2 -0.091 3.849 3.960 -0.034 0.000 0.219 236 G HA3 -0.091 3.849 3.960 -0.034 0.000 0.219 236 G C 1.357 176.247 174.900 -0.018 0.000 1.125 236 G CA 1.012 46.090 45.100 -0.037 0.000 0.775 236 G HN 0.691 nan 8.290 nan 0.000 0.548 237 E N -0.644 119.542 120.200 -0.023 0.000 2.244 237 E HA 0.097 4.427 4.350 -0.034 0.000 0.196 237 E C 2.525 179.114 176.600 -0.017 0.000 0.939 237 E CA -0.002 56.388 56.400 -0.016 0.000 0.884 237 E CB 0.308 29.998 29.700 -0.016 0.000 0.850 237 E HN 0.242 nan 8.360 nan 0.000 0.481 238 V N 1.890 121.789 119.914 -0.025 0.000 2.346 238 V HA -0.182 3.918 4.120 -0.034 0.000 0.244 238 V C 2.240 178.320 176.094 -0.023 0.000 1.037 238 V CA 1.048 63.333 62.300 -0.025 0.000 1.029 238 V CB -0.307 31.496 31.823 -0.033 0.000 0.663 238 V HN 0.277 nan 8.190 nan 0.000 0.454 239 L N 0.804 122.010 121.223 -0.029 0.000 2.012 239 L HA -0.103 4.217 4.340 -0.034 0.000 0.210 239 L C 0.519 177.384 176.870 -0.009 0.000 1.073 239 L CA 2.574 57.399 54.840 -0.025 0.000 0.748 239 L CB -2.680 39.357 42.059 -0.037 0.000 0.891 239 L HN 0.363 nan 8.230 nan 0.000 0.431 240 P HA -0.190 nan 4.420 nan 0.000 0.217 240 P C 1.383 178.684 177.300 0.002 0.000 1.150 240 P CA 1.494 64.599 63.100 0.008 0.000 0.832 240 P CB -0.028 31.679 31.700 0.012 0.000 0.787 241 K N -0.442 119.955 120.400 -0.003 0.000 2.155 241 K HA 0.011 4.311 4.320 -0.034 0.000 0.203 241 K C 2.320 178.917 176.600 -0.004 0.000 1.052 241 K CA 0.893 57.177 56.287 -0.004 0.000 0.948 241 K CB -0.409 32.087 32.500 -0.007 0.000 0.728 241 K HN 0.184 nan 8.250 nan 0.000 0.448 242 I N 0.624 121.190 120.570 -0.006 0.000 2.315 242 I HA -0.248 3.902 4.170 -0.034 0.000 0.248 242 I C 2.105 178.221 176.117 -0.003 0.000 1.117 242 I CA 0.924 62.221 61.300 -0.006 0.000 1.404 242 I CB -0.281 37.713 38.000 -0.010 0.000 1.071 242 I HN -0.071 nan 8.210 nan 0.000 0.419 243 V N 1.832 121.745 119.914 -0.001 0.000 2.244 243 V HA -0.274 3.826 4.120 -0.034 0.000 0.244 243 V C 2.542 178.636 176.094 0.001 0.000 1.042 243 V CA 2.341 64.642 62.300 0.002 0.000 1.006 243 V CB -0.954 30.874 31.823 0.008 0.000 0.641 243 V HN 0.585 nan 8.190 nan 0.000 0.446 244 E N 0.954 121.154 120.200 0.001 0.000 2.085 244 E HA -0.333 3.997 4.350 -0.034 0.000 0.194 244 E C 1.986 178.586 176.600 -0.001 0.000 0.994 244 E CA 1.818 58.218 56.400 -0.001 0.000 0.801 244 E CB -0.453 29.246 29.700 -0.002 0.000 0.743 244 E HN 0.567 nan 8.360 nan 0.000 0.453 245 E N 0.873 121.073 120.200 -0.001 0.000 2.333 245 E HA -0.106 4.223 4.350 -0.034 0.000 0.198 245 E C 1.796 178.397 176.600 0.001 0.000 1.007 245 E CA 0.840 57.240 56.400 -0.000 0.000 0.845 245 E CB 0.080 29.780 29.700 -0.000 0.000 0.766 245 E HN 0.267 nan 8.360 nan 0.000 0.507 246 V N 0.116 120.031 119.914 0.001 0.000 3.052 246 V HA -0.039 4.061 4.120 -0.034 0.000 0.254 246 V C 1.819 177.914 176.094 0.001 0.000 1.100 246 V CA 1.290 63.591 62.300 0.002 0.000 1.112 246 V CB -0.176 31.648 31.823 0.001 0.000 0.738 246 V HN 0.180 nan 8.190 nan 0.000 0.469 247 K N 0.221 120.621 120.400 0.001 0.000 2.305 247 K HA -0.003 4.297 4.320 -0.034 0.000 0.199 247 K C 2.523 179.123 176.600 0.000 0.000 1.047 247 K CA 0.985 57.272 56.287 0.000 0.000 0.976 247 K CB -0.123 32.377 32.500 -0.000 0.000 0.765 247 K HN 0.486 nan 8.250 nan 0.000 0.474 248 R N 1.239 121.740 120.500 0.000 0.000 2.055 248 R HA 0.005 4.324 4.340 -0.034 0.000 0.226 248 R C 2.076 178.376 176.300 0.001 0.000 1.135 248 R CA 0.931 57.031 56.100 0.000 0.000 0.959 248 R CB -1.230 29.070 30.300 0.000 0.000 0.854 248 R HN -0.033 nan 8.270 nan 0.000 0.431 249 L N 0.614 121.838 121.223 0.002 0.000 1.973 249 L HA 0.007 4.327 4.340 -0.034 0.000 0.208 249 L C 2.443 179.314 176.870 0.003 0.000 1.073 249 L CA 1.780 56.622 54.840 0.003 0.000 0.746 249 L CB -1.737 40.325 42.059 0.004 0.000 0.891 249 L HN 0.734 nan 8.230 nan 0.000 0.433 250 R N 0.000 120.502 120.500 0.003 0.000 2.786 250 R HA 0.000 4.320 4.340 -0.034 0.000 0.208 250 R CA 0.000 56.102 56.100 0.003 0.000 0.921 250 R CB 0.000 30.302 30.300 0.002 0.000 0.687 250 R HN 0.000 nan 8.270 nan 0.000 0.535