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 1b5d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISDSMTVEE IRLHLGLALK EKDFVVDKTG VKTIEIIGAS FVADEPFIFG DATA SEQUENCE ALNDEYIQRE LEWYKSKSLF VKDIPGETPK IWQQVASSKG EINSNYGWAI DATA SEQUENCE WSEDNYAQYD MCLAELGQNP DSRRGIMIYT RPSMQFDYNK DGMSDFMCTN DATA SEQUENCE TVQYLIRDKK INAVVNMRSN DVVFGFRNDY AWQKYVLDKL VSDLNAGDST DATA SEQUENCE RQYKAGSIIW NVGSLHVYSR HFYLVDHWWK TGETHISKKD YVGKYA 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 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 I N 1.958 122.527 120.570 -0.002 0.000 2.529 2 I HA 0.365 4.549 4.170 0.022 0.000 0.284 2 I C 0.781 176.899 176.117 0.002 0.000 1.082 2 I CA 0.591 61.890 61.300 -0.002 0.000 1.406 2 I CB 1.652 39.653 38.000 0.002 0.000 1.405 2 I HN 0.810 nan 8.210 nan 0.000 0.548 3 S N 3.112 118.812 115.700 0.000 0.000 2.568 3 S HA 0.022 4.506 4.470 0.022 0.000 0.282 3 S C -0.375 174.233 174.600 0.014 0.000 1.338 3 S CA -0.507 57.695 58.200 0.005 0.000 1.045 3 S CB -0.020 63.181 63.200 0.001 0.000 0.873 3 S HN 0.496 nan 8.310 nan 0.000 0.516 4 D N 3.061 123.471 120.400 0.016 0.000 2.455 4 D HA 0.283 4.936 4.640 0.022 0.000 0.234 4 D C -0.234 176.086 176.300 0.032 0.000 1.224 4 D CA 0.309 54.323 54.000 0.023 0.000 0.999 4 D CB 0.416 41.227 40.800 0.019 0.000 1.072 4 D HN 0.201 nan 8.370 nan 0.000 0.514 5 S N 1.283 117.009 115.700 0.043 0.000 2.687 5 S HA 0.397 4.880 4.470 0.022 0.000 0.283 5 S C 0.657 175.304 174.600 0.078 0.000 1.170 5 S CA -0.868 57.370 58.200 0.064 0.000 1.008 5 S CB 0.999 64.244 63.200 0.076 0.000 1.026 5 S HN 0.372 nan 8.310 nan 0.000 0.541 6 M N 1.878 121.541 119.600 0.104 0.000 2.219 6 M HA 0.105 4.598 4.480 0.022 0.000 0.307 6 M C 0.806 177.175 176.300 0.114 0.000 1.116 6 M CA 0.197 55.557 55.300 0.101 0.000 1.181 6 M CB 0.106 32.770 32.600 0.107 0.000 1.410 6 M HN 0.827 nan 8.290 nan 0.000 0.454 7 T N -2.008 112.569 114.554 0.039 0.000 2.919 7 T HA 0.385 4.749 4.350 0.022 0.000 0.282 7 T C 0.884 175.503 174.700 -0.135 0.000 1.020 7 T CA -1.138 60.967 62.100 0.007 0.000 0.994 7 T CB 1.004 69.858 68.868 -0.023 0.000 1.180 7 T HN 0.380 nan 8.240 nan 0.000 0.566 8 V N 0.872 120.661 119.914 -0.209 0.000 2.490 8 V HA -0.097 4.037 4.120 0.022 0.000 0.250 8 V C 2.909 178.713 176.094 -0.483 0.000 1.061 8 V CA 1.688 63.705 62.300 -0.472 0.000 1.064 8 V CB -0.901 30.622 31.823 -0.499 0.000 0.670 8 V HN 0.831 nan 8.190 nan 0.000 0.461 9 E N 0.401 120.417 120.200 -0.307 0.000 2.051 9 E HA -0.223 4.140 4.350 0.022 0.000 0.192 9 E C 2.257 178.736 176.600 -0.201 0.000 0.991 9 E CA 1.481 57.744 56.400 -0.230 0.000 0.799 9 E CB -0.149 29.500 29.700 -0.086 0.000 0.748 9 E HN 0.721 nan 8.360 nan 0.000 0.449 10 E N 0.194 120.298 120.200 -0.160 0.000 2.106 10 E HA -0.134 4.229 4.350 0.022 0.000 0.192 10 E C 2.143 178.652 176.600 -0.153 0.000 0.984 10 E CA 0.453 56.775 56.400 -0.129 0.000 0.806 10 E CB -0.003 29.683 29.700 -0.023 0.000 0.750 10 E HN 0.197 nan 8.360 nan 0.000 0.458 11 I N 1.180 121.586 120.570 -0.273 0.000 2.226 11 I HA -0.250 3.933 4.170 0.022 0.000 0.245 11 I C 2.320 178.210 176.117 -0.378 0.000 1.100 11 I CA 1.396 62.472 61.300 -0.373 0.000 1.374 11 I CB -0.797 36.704 38.000 -0.832 0.000 1.057 11 I HN 0.117 nan 8.210 nan 0.000 0.413 12 R N 0.197 120.364 120.500 -0.553 0.000 2.083 12 R HA -0.214 4.140 4.340 0.022 0.000 0.237 12 R C 2.270 178.389 176.300 -0.302 0.000 1.137 12 R CA 1.312 56.988 56.100 -0.707 0.000 0.951 12 R CB -0.589 28.912 30.300 -1.332 0.000 0.851 12 R HN 0.214 nan 8.270 nan 0.000 0.434 13 L N 0.219 121.386 121.223 -0.093 0.000 2.012 13 L HA -0.193 4.161 4.340 0.022 0.000 0.210 13 L C 1.794 178.678 176.870 0.022 0.000 1.073 13 L CA 1.960 56.922 54.840 0.203 0.000 0.748 13 L CB -0.420 41.659 42.059 0.033 0.000 0.891 13 L HN 0.193 nan 8.230 nan 0.000 0.431 14 H N -1.369 117.711 119.070 0.017 0.000 2.423 14 H HA -0.058 4.500 4.556 0.004 0.000 0.297 14 H C 2.180 177.453 175.328 -0.092 0.000 1.075 14 H CA 1.565 57.586 56.048 -0.044 0.000 1.342 14 H CB -0.045 29.669 29.762 -0.079 0.000 1.395 14 H HN 0.299 nan 8.280 nan 0.000 0.530 15 L N -0.487 120.741 121.223 0.009 0.000 2.156 15 L HA -0.063 4.290 4.340 0.022 0.000 0.208 15 L C 2.694 179.492 176.870 -0.119 0.000 1.095 15 L CA 0.945 55.761 54.840 -0.041 0.000 0.770 15 L CB -0.383 41.685 42.059 0.017 0.000 0.914 15 L HN 0.398 nan 8.230 nan 0.000 0.439 16 G N -0.277 108.487 108.800 -0.060 0.000 2.403 16 G HA2 -0.193 3.780 3.960 0.022 0.000 0.216 16 G HA3 -0.193 3.780 3.960 0.022 0.000 0.216 16 G C 1.497 175.899 174.900 -0.831 0.000 1.154 16 G CA 0.124 45.037 45.100 -0.311 0.000 0.784 16 G HN 0.078 nan 8.290 nan 0.000 0.538 17 L N 1.416 122.312 121.223 -0.546 0.000 2.083 17 L HA 0.058 4.412 4.340 0.022 0.000 0.209 17 L C 3.207 179.867 176.870 -0.350 0.000 1.083 17 L CA 1.603 56.183 54.840 -0.432 0.000 0.752 17 L CB -1.158 40.822 42.059 -0.133 0.000 0.899 17 L HN 0.305 nan 8.230 nan 0.000 0.433 18 A N -1.145 121.507 122.820 -0.280 0.000 1.930 18 A HA -0.186 4.148 4.320 0.022 0.000 0.217 18 A C 2.252 179.594 177.584 -0.404 0.000 1.175 18 A CA 1.595 53.466 52.037 -0.276 0.000 0.627 18 A CB -0.679 18.203 19.000 -0.197 0.000 0.815 18 A HN 0.352 nan 8.150 nan 0.000 0.443 19 L N 0.015 120.966 121.223 -0.453 0.000 2.109 19 L HA -0.056 4.298 4.340 0.022 0.000 0.207 19 L C 2.266 178.868 176.870 -0.447 0.000 1.086 19 L CA 2.429 56.955 54.840 -0.523 0.000 0.760 19 L CB -0.518 41.203 42.059 -0.563 0.000 0.910 19 L HN 0.452 nan 8.230 nan 0.000 0.437 20 K N -0.260 119.844 120.400 -0.494 0.000 2.103 20 K HA -0.215 4.118 4.320 0.022 0.000 0.207 20 K C 1.496 177.935 176.600 -0.267 0.000 1.048 20 K CA 1.968 58.020 56.287 -0.391 0.000 0.930 20 K CB -0.058 32.128 32.500 -0.524 0.000 0.716 20 K HN 0.472 nan 8.250 nan 0.000 0.444 21 E N 0.074 120.090 120.200 -0.307 0.000 2.465 21 E HA 0.011 4.374 4.350 0.022 0.000 0.191 21 E C -0.587 175.802 176.600 -0.352 0.000 1.053 21 E CA -0.094 56.152 56.400 -0.257 0.000 0.869 21 E CB 0.446 30.019 29.700 -0.211 0.000 0.977 21 E HN 0.120 nan 8.360 nan 0.000 0.483 22 K N 1.175 121.246 120.400 -0.549 0.000 3.077 22 K HA -0.188 4.146 4.320 0.022 0.000 0.264 22 K C -0.645 175.317 176.600 -1.064 0.000 1.008 22 K CA 0.622 56.281 56.287 -1.046 0.000 0.740 22 K CB -1.265 30.928 32.500 -0.513 0.000 1.273 22 K HN 0.085 nan 8.250 nan 0.000 0.477 23 D N 0.781 120.724 120.400 -0.762 0.000 2.600 23 D HA 0.055 4.709 4.640 0.022 0.000 0.226 23 D C -0.600 175.497 176.300 -0.338 0.000 1.119 23 D CA -0.041 53.700 54.000 -0.432 0.000 1.051 23 D CB -0.218 40.421 40.800 -0.269 0.000 1.106 23 D HN 0.038 nan 8.370 nan 0.000 0.491 24 F N 0.696 120.625 119.950 -0.036 0.000 2.379 24 F HA 0.417 4.959 4.527 0.025 0.000 0.332 24 F C 0.664 176.467 175.800 0.005 0.000 1.096 24 F CA -1.057 56.947 58.000 0.007 0.000 1.105 24 F CB 1.303 40.334 39.000 0.053 0.000 1.189 24 F HN -0.176 nan 8.300 nan 0.000 0.515 25 V N 2.758 122.808 119.914 0.227 0.000 2.709 25 V HA 0.361 4.494 4.120 0.022 0.000 0.308 25 V C -0.696 175.435 176.094 0.061 0.000 1.062 25 V CA -1.032 61.325 62.300 0.094 0.000 0.901 25 V CB 2.061 33.900 31.823 0.026 0.000 1.003 25 V HN 0.460 nan 8.190 nan 0.000 0.425 26 V N 3.466 123.400 119.914 0.033 0.000 2.405 26 V HA 0.140 4.274 4.120 0.022 0.000 0.264 26 V C 0.386 176.470 176.094 -0.018 0.000 1.048 26 V CA -0.065 62.242 62.300 0.013 0.000 0.966 26 V CB 0.945 32.777 31.823 0.016 0.000 1.015 26 V HN 1.012 nan 8.190 nan 0.000 0.477 27 D N 3.884 124.271 120.400 -0.022 0.000 2.362 27 D HA 0.032 4.686 4.640 0.022 0.000 0.238 27 D C 1.495 177.796 176.300 0.001 0.000 1.212 27 D CA 0.018 54.003 54.000 -0.025 0.000 0.902 27 D CB 0.805 41.639 40.800 0.056 0.000 1.180 27 D HN 0.655 nan 8.370 nan 0.000 0.445 28 K N -0.523 119.879 120.400 0.003 0.000 2.209 28 K HA -0.146 4.188 4.320 0.022 0.000 0.204 28 K C 1.390 178.004 176.600 0.024 0.000 1.048 28 K CA 1.555 57.848 56.287 0.010 0.000 0.940 28 K CB -0.495 32.010 32.500 0.009 0.000 0.729 28 K HN 0.483 nan 8.250 nan 0.000 0.451 29 T N -3.313 111.264 114.554 0.038 0.000 3.118 29 T HA 0.209 4.573 4.350 0.022 0.000 0.260 29 T C 1.518 176.226 174.700 0.012 0.000 1.139 29 T CA 0.402 62.516 62.100 0.024 0.000 1.085 29 T CB 0.036 68.914 68.868 0.017 0.000 0.934 29 T HN 0.535 nan 8.240 nan 0.000 0.518 30 G N 0.112 108.921 108.800 0.014 0.000 2.194 30 G HA2 -0.213 3.761 3.960 0.022 0.000 0.236 30 G HA3 -0.213 3.761 3.960 0.022 0.000 0.236 30 G C 0.101 174.999 174.900 -0.003 0.000 0.987 30 G CA -0.042 45.060 45.100 0.004 0.000 0.635 30 G HN 0.710 nan 8.290 nan 0.000 0.520 31 V N 1.072 120.989 119.914 0.005 0.000 2.863 31 V HA 0.582 4.715 4.120 0.022 0.000 0.307 31 V C 0.811 176.895 176.094 -0.016 0.000 1.061 31 V CA -0.578 61.713 62.300 -0.014 0.000 1.024 31 V CB 1.377 33.197 31.823 -0.005 0.000 1.049 31 V HN 0.287 nan 8.190 nan 0.000 0.471 32 K N 2.178 122.535 120.400 -0.072 0.000 2.154 32 K HA 0.506 4.840 4.320 0.022 0.000 0.264 32 K C -0.308 176.290 176.600 -0.004 0.000 1.008 32 K CA -0.144 56.114 56.287 -0.047 0.000 0.937 32 K CB 1.264 33.668 32.500 -0.161 0.000 1.002 32 K HN 0.900 nan 8.250 nan 0.000 0.469 33 T N -1.137 113.507 114.554 0.149 0.000 2.900 33 T HA 0.584 4.947 4.350 0.022 0.000 0.303 33 T C -0.103 174.838 174.700 0.402 0.000 1.142 33 T CA -1.054 61.173 62.100 0.212 0.000 1.007 33 T CB 0.779 69.600 68.868 -0.078 0.000 1.156 33 T HN 0.565 nan 8.240 nan 0.000 0.490 34 I N -0.922 119.891 120.570 0.405 0.000 2.793 34 I HA 0.890 5.074 4.170 0.022 0.000 0.313 34 I C -0.353 175.828 176.117 0.105 0.000 0.998 34 I CA -0.896 60.504 61.300 0.167 0.000 1.140 34 I CB 1.787 39.781 38.000 -0.010 0.000 1.327 34 I HN 0.992 nan 8.210 nan 0.000 0.491 35 E N 3.470 123.694 120.200 0.039 0.000 2.381 35 E HA 0.487 4.851 4.350 0.022 0.000 0.286 35 E C -2.027 174.576 176.600 0.005 0.000 0.960 35 E CA -0.651 55.778 56.400 0.048 0.000 0.793 35 E CB 2.445 32.172 29.700 0.044 0.000 1.225 35 E HN 0.728 nan 8.360 nan 0.000 0.420 36 I N 4.460 125.036 120.570 0.010 0.000 2.404 36 I HA 0.383 4.567 4.170 0.022 0.000 0.293 36 I C -0.204 175.919 176.117 0.011 0.000 0.992 36 I CA -1.003 60.289 61.300 -0.014 0.000 1.149 36 I CB 1.328 39.305 38.000 -0.039 0.000 1.315 36 I HN 0.415 nan 8.210 nan 0.000 0.446 37 I N 4.713 125.278 120.570 -0.008 0.000 2.353 37 I HA 0.294 4.478 4.170 0.022 0.000 0.293 37 I C 1.145 177.261 176.117 -0.002 0.000 0.992 37 I CA -0.127 61.173 61.300 -0.000 0.000 1.268 37 I CB 0.816 38.806 38.000 -0.016 0.000 1.387 37 I HN 0.924 nan 8.210 nan 0.000 0.478 38 G N 4.981 113.788 108.800 0.012 0.000 2.246 38 G HA2 -0.160 3.814 3.960 0.022 0.000 0.273 38 G HA3 -0.160 3.814 3.960 0.022 0.000 0.273 38 G C 0.502 175.421 174.900 0.032 0.000 1.055 38 G CA 0.198 45.304 45.100 0.010 0.000 0.851 38 G HN 1.041 nan 8.290 nan 0.000 0.500 39 A N -0.411 122.454 122.820 0.076 0.000 2.511 39 A HA 0.684 5.018 4.320 0.022 0.000 0.242 39 A C 0.813 178.518 177.584 0.201 0.000 1.069 39 A CA 1.083 53.212 52.037 0.154 0.000 0.763 39 A CB 0.784 19.928 19.000 0.241 0.000 1.001 39 A HN 1.765 nan 8.150 nan 0.000 0.498 40 S N 1.783 117.625 115.700 0.238 0.000 2.677 40 S HA 0.751 5.234 4.470 0.022 0.000 0.283 40 S C -0.997 173.790 174.600 0.312 0.000 1.159 40 S CA -0.601 57.709 58.200 0.183 0.000 1.001 40 S CB 0.165 63.406 63.200 0.067 0.000 1.032 40 S HN 1.379 nan 8.310 nan 0.000 0.487 41 F N 1.643 121.640 119.950 0.078 0.000 2.668 41 F HA 0.723 5.261 4.527 0.019 0.000 0.309 41 F C -1.271 174.584 175.800 0.092 0.000 1.117 41 F CA -1.318 56.710 58.000 0.046 0.000 0.951 41 F CB 0.581 39.569 39.000 -0.020 0.000 1.323 41 F HN 0.171 nan 8.300 nan 0.000 0.451 42 V N 2.318 122.346 119.914 0.190 0.000 2.508 42 V HA 0.476 4.609 4.120 0.022 0.000 0.281 42 V C 0.740 176.949 176.094 0.192 0.000 1.041 42 V CA -0.118 62.256 62.300 0.123 0.000 1.016 42 V CB 0.688 32.572 31.823 0.102 0.000 0.984 42 V HN 1.044 nan 8.190 nan 0.000 0.478 43 A N 4.086 126.998 122.820 0.154 0.000 2.981 43 A HA 0.222 4.556 4.320 0.022 0.000 0.280 43 A C 0.994 178.636 177.584 0.097 0.000 1.743 43 A CA -0.206 51.941 52.037 0.184 0.000 1.430 43 A CB -0.535 18.635 19.000 0.283 0.000 1.085 43 A HN 0.942 nan 8.150 nan 0.000 0.597 44 D N 0.541 120.963 120.400 0.037 0.000 2.340 44 D HA 0.052 4.706 4.640 0.022 0.000 0.217 44 D C 0.097 176.347 176.300 -0.083 0.000 1.081 44 D CA 0.320 54.322 54.000 0.003 0.000 0.842 44 D CB 0.274 41.082 40.800 0.013 0.000 0.934 44 D HN 0.604 nan 8.370 nan 0.000 0.511 45 E N 0.038 120.120 120.200 -0.197 0.000 2.383 45 E HA 0.237 4.600 4.350 0.022 0.000 0.275 45 E C -2.247 174.096 176.600 -0.427 0.000 0.918 45 E CA -1.915 54.316 56.400 -0.282 0.000 0.764 45 E CB 2.800 32.255 29.700 -0.410 0.000 1.252 45 E HN -0.160 nan 8.360 nan 0.000 0.449 46 P HA 0.056 nan 4.420 nan 0.000 0.249 46 P C -0.527 176.807 177.300 0.058 0.000 1.229 46 P CA 0.549 63.452 63.100 -0.329 0.000 0.788 46 P CB -0.060 31.703 31.700 0.105 0.000 1.072 47 F N -3.321 116.627 119.950 -0.004 0.000 2.741 47 F HA 0.473 5.016 4.527 0.027 0.000 0.313 47 F C 0.269 175.991 175.800 -0.130 0.000 1.153 47 F CA -1.287 56.771 58.000 0.096 0.000 0.931 47 F CB -0.133 38.884 39.000 0.028 0.000 1.335 47 F HN -0.393 nan 8.300 nan 0.000 0.460 48 I N -0.634 119.686 120.570 -0.418 0.000 3.132 48 I HA 0.299 4.482 4.170 0.022 0.000 0.255 48 I C -0.612 174.961 176.117 -0.907 0.000 1.118 48 I CA 0.286 61.055 61.300 -0.885 0.000 1.463 48 I CB 0.291 37.737 38.000 -0.924 0.000 1.356 48 I HN 0.325 nan 8.210 nan 0.000 0.463 49 F N 0.443 120.353 119.950 -0.066 0.000 2.593 49 F HA 0.702 5.242 4.527 0.021 0.000 0.320 49 F C 0.631 176.514 175.800 0.138 0.000 1.060 49 F CA -0.785 57.237 58.000 0.037 0.000 0.940 49 F CB 1.380 40.305 39.000 -0.125 0.000 1.268 49 F HN 0.208 nan 8.300 nan 0.000 0.475 50 G N 0.424 109.443 108.800 0.365 0.000 2.610 50 G HA2 0.443 4.417 3.960 0.022 0.000 0.304 50 G HA3 0.443 4.417 3.960 0.022 0.000 0.304 50 G C -1.621 173.238 174.900 -0.069 0.000 1.309 50 G CA -0.543 44.682 45.100 0.208 0.000 0.906 50 G HN 1.276 nan 8.290 nan 0.000 0.521 51 A N -0.900 121.764 122.820 -0.261 0.000 2.337 51 A HA 0.835 5.169 4.320 0.022 0.000 0.331 51 A C 0.127 177.551 177.584 -0.268 0.000 1.137 51 A CA -0.564 51.181 52.037 -0.486 0.000 0.807 51 A CB 1.188 19.776 19.000 -0.686 0.000 1.250 51 A HN 1.333 nan 8.150 nan 0.000 0.468 52 L N 2.064 123.101 121.223 -0.310 0.000 2.361 52 L HA 0.216 4.569 4.340 0.022 0.000 0.278 52 L C 0.693 177.539 176.870 -0.040 0.000 1.113 52 L CA 0.046 54.812 54.840 -0.124 0.000 0.849 52 L CB 0.470 42.455 42.059 -0.124 0.000 1.155 52 L HN 0.836 nan 8.230 nan 0.000 0.452 53 N N 2.796 121.522 118.700 0.042 0.000 2.816 53 N HA 0.076 4.830 4.740 0.022 0.000 0.236 53 N C 0.136 175.706 175.510 0.100 0.000 1.076 53 N CA -0.491 52.600 53.050 0.070 0.000 0.902 53 N CB 0.613 39.159 38.487 0.097 0.000 1.149 53 N HN 0.623 nan 8.380 nan 0.000 0.506 54 D N 1.285 121.725 120.400 0.067 0.000 2.263 54 D HA -0.202 4.451 4.640 0.022 0.000 0.208 54 D C 1.504 177.833 176.300 0.048 0.000 0.971 54 D CA 0.803 54.843 54.000 0.066 0.000 0.867 54 D CB 0.367 41.201 40.800 0.056 0.000 0.929 54 D HN 0.705 nan 8.370 nan 0.000 0.492 55 E N 0.730 120.961 120.200 0.052 0.000 2.051 55 E HA -0.217 4.147 4.350 0.022 0.000 0.192 55 E C 2.058 178.669 176.600 0.018 0.000 0.991 55 E CA 0.785 57.207 56.400 0.036 0.000 0.799 55 E CB -0.318 29.410 29.700 0.046 0.000 0.748 55 E HN 0.322 nan 8.360 nan 0.000 0.449 56 Y N 1.285 121.579 120.300 -0.010 0.000 2.163 56 Y HA -0.121 4.443 4.550 0.022 0.000 0.288 56 Y C 2.348 178.240 175.900 -0.013 0.000 1.136 56 Y CA 1.695 59.781 58.100 -0.024 0.000 1.147 56 Y CB -0.472 37.966 38.460 -0.037 0.000 0.987 56 Y HN -0.015 nan 8.280 nan 0.000 0.509 57 I N 0.231 120.700 120.570 -0.168 0.000 2.248 57 I HA -0.354 3.830 4.170 0.022 0.000 0.248 57 I C 2.407 178.409 176.117 -0.192 0.000 1.107 57 I CA 1.838 63.046 61.300 -0.153 0.000 1.373 57 I CB -0.380 37.656 38.000 0.059 0.000 1.055 57 I HN 0.282 nan 8.210 nan 0.000 0.418 58 Q N 1.109 120.828 119.800 -0.135 0.000 2.123 58 Q HA -0.144 4.210 4.340 0.022 0.000 0.199 58 Q C 2.161 178.063 176.000 -0.163 0.000 0.966 58 Q CA 1.587 57.327 55.803 -0.105 0.000 0.845 58 Q CB -0.095 28.617 28.738 -0.043 0.000 0.907 58 Q HN 0.353 nan 8.270 nan 0.000 0.439 59 R N -0.229 120.127 120.500 -0.240 0.000 2.092 59 R HA -0.104 4.250 4.340 0.022 0.000 0.231 59 R C 2.201 178.304 176.300 -0.327 0.000 1.119 59 R CA 1.448 57.395 56.100 -0.254 0.000 0.970 59 R CB -0.162 29.980 30.300 -0.263 0.000 0.864 59 R HN 0.396 nan 8.270 nan 0.000 0.440 60 E N 0.678 120.569 120.200 -0.516 0.000 2.158 60 E HA -0.145 4.218 4.350 0.022 0.000 0.191 60 E C 1.864 178.123 176.600 -0.568 0.000 0.982 60 E CA 0.409 56.475 56.400 -0.557 0.000 0.823 60 E CB 0.102 29.408 29.700 -0.658 0.000 0.766 60 E HN 0.118 nan 8.360 nan 0.000 0.468 61 L N 1.377 122.397 121.223 -0.337 0.000 2.042 61 L HA -0.180 4.174 4.340 0.022 0.000 0.210 61 L C 2.022 178.868 176.870 -0.039 0.000 1.076 61 L CA 1.759 56.511 54.840 -0.147 0.000 0.749 61 L CB -0.187 41.802 42.059 -0.117 0.000 0.893 61 L HN 0.049 nan 8.230 nan 0.000 0.432 62 E N -1.056 119.115 120.200 -0.049 0.000 2.106 62 E HA -0.253 4.111 4.350 0.022 0.000 0.192 62 E C 1.827 178.486 176.600 0.098 0.000 0.984 62 E CA 1.281 57.694 56.400 0.022 0.000 0.806 62 E CB -0.553 29.145 29.700 -0.003 0.000 0.750 62 E HN 0.724 nan 8.360 nan 0.000 0.458 63 W N 0.888 122.084 121.300 -0.174 0.000 2.358 63 W HA -0.216 4.457 4.660 0.022 0.000 0.303 63 W C 1.824 178.348 176.519 0.008 0.000 1.208 63 W CA 1.192 58.445 57.345 -0.153 0.000 1.274 63 W CB -0.585 28.685 29.460 -0.317 0.000 1.138 63 W HN 0.049 nan 8.180 nan 0.000 0.515 64 Y N 0.897 121.135 120.300 -0.103 0.000 2.165 64 Y HA -0.200 4.363 4.550 0.022 0.000 0.286 64 Y C 2.352 178.313 175.900 0.100 0.000 1.155 64 Y CA 1.715 59.675 58.100 -0.233 0.000 1.164 64 Y CB -1.359 36.888 38.460 -0.355 0.000 0.978 64 Y HN 0.004 nan 8.280 nan 0.000 0.513 65 K N 0.008 120.625 120.400 0.362 0.000 2.097 65 K HA -0.143 4.190 4.320 0.022 0.000 0.206 65 K C 2.298 178.979 176.600 0.134 0.000 1.049 65 K CA 1.595 58.048 56.287 0.275 0.000 0.933 65 K CB -0.275 32.298 32.500 0.121 0.000 0.717 65 K HN 0.317 nan 8.250 nan 0.000 0.442 66 S N 0.663 116.421 115.700 0.095 0.000 2.447 66 S HA -0.106 4.377 4.470 0.022 0.000 0.233 66 S C 0.618 175.255 174.600 0.061 0.000 1.006 66 S CA 0.883 59.122 58.200 0.065 0.000 0.957 66 S CB -0.202 63.049 63.200 0.084 0.000 0.773 66 S HN 0.262 nan 8.310 nan 0.000 0.507 67 K N 0.240 120.665 120.400 0.043 0.000 3.341 67 K HA -0.147 4.187 4.320 0.022 0.000 0.305 67 K C 0.038 176.652 176.600 0.023 0.000 1.270 67 K CA 0.769 57.102 56.287 0.077 0.000 0.897 67 K CB -2.407 30.203 32.500 0.184 0.000 1.264 67 K HN 0.487 nan 8.250 nan 0.000 0.468 68 S N 0.507 116.145 115.700 -0.103 0.000 2.548 68 S HA 0.322 4.805 4.470 0.022 0.000 0.277 68 S C 0.923 175.428 174.600 -0.159 0.000 1.315 68 S CA -0.593 57.609 58.200 0.004 0.000 1.050 68 S CB 0.608 63.914 63.200 0.177 0.000 0.918 68 S HN 0.316 nan 8.310 nan 0.000 0.497 69 L N 4.352 125.517 121.223 -0.096 0.000 2.685 69 L HA 0.359 4.713 4.340 0.022 0.000 0.233 69 L C -0.905 175.690 176.870 -0.458 0.000 1.173 69 L CA -0.100 54.519 54.840 -0.370 0.000 0.961 69 L CB -0.198 41.509 42.059 -0.588 0.000 1.217 69 L HN 0.518 nan 8.230 nan 0.000 0.478 70 F N -1.167 118.855 119.950 0.119 0.000 2.467 70 F HA 0.200 4.741 4.527 0.023 0.000 0.336 70 F C 1.170 177.073 175.800 0.172 0.000 1.123 70 F CA -0.878 57.195 58.000 0.122 0.000 0.964 70 F CB 1.451 40.489 39.000 0.062 0.000 1.136 70 F HN -0.253 nan 8.300 nan 0.000 0.447 71 V N 0.440 120.423 119.914 0.115 0.000 2.913 71 V HA -0.144 3.989 4.120 0.022 0.000 0.260 71 V C 1.971 177.919 176.094 -0.244 0.000 1.098 71 V CA 1.595 63.756 62.300 -0.231 0.000 1.121 71 V CB -0.665 31.045 31.823 -0.188 0.000 0.714 71 V HN 0.882 nan 8.190 nan 0.000 0.487 72 K N 0.254 120.638 120.400 -0.027 0.000 2.283 72 K HA -0.147 4.186 4.320 0.022 0.000 0.202 72 K C 1.445 178.010 176.600 -0.060 0.000 1.048 72 K CA 1.367 57.628 56.287 -0.043 0.000 0.948 72 K CB -0.144 32.366 32.500 0.016 0.000 0.742 72 K HN 0.499 nan 8.250 nan 0.000 0.458 73 D N 0.786 121.191 120.400 0.008 0.000 2.363 73 D HA 0.003 4.657 4.640 0.022 0.000 0.226 73 D C 0.311 176.586 176.300 -0.043 0.000 1.020 73 D CA 0.359 54.402 54.000 0.071 0.000 0.892 73 D CB 0.087 41.049 40.800 0.270 0.000 0.900 73 D HN 0.259 nan 8.370 nan 0.000 0.531 74 I N 2.668 122.963 120.570 -0.458 0.000 2.668 74 I HA -0.006 4.177 4.170 0.022 0.000 0.285 74 I C -1.999 173.967 176.117 -0.252 0.000 1.168 74 I CA -1.422 59.524 61.300 -0.589 0.000 1.424 74 I CB 0.226 37.693 38.000 -0.889 0.000 1.377 74 I HN -0.348 nan 8.210 nan 0.000 0.560 75 P HA 0.051 nan 4.420 nan 0.000 0.262 75 P C 0.525 177.771 177.300 -0.089 0.000 1.182 75 P CA 0.777 63.823 63.100 -0.090 0.000 0.761 75 P CB 0.490 32.148 31.700 -0.069 0.000 0.795 76 G N 2.604 111.368 108.800 -0.062 0.000 2.553 76 G HA2 -0.245 3.729 3.960 0.022 0.000 0.242 76 G HA3 -0.245 3.729 3.960 0.022 0.000 0.242 76 G C -0.471 174.397 174.900 -0.053 0.000 1.277 76 G CA -0.333 44.739 45.100 -0.047 0.000 0.910 76 G HN 0.684 nan 8.290 nan 0.000 0.576 77 E N 0.414 120.592 120.200 -0.038 0.000 2.290 77 E HA 0.484 4.848 4.350 0.022 0.000 0.277 77 E C 0.363 176.937 176.600 -0.043 0.000 1.035 77 E CA 0.157 56.535 56.400 -0.036 0.000 0.873 77 E CB 0.238 29.925 29.700 -0.022 0.000 1.029 77 E HN 0.479 nan 8.360 nan 0.000 0.419 78 T N 7.301 121.818 114.554 -0.060 0.000 2.853 78 T HA 0.130 4.494 4.350 0.022 0.000 0.298 78 T C -2.259 172.435 174.700 -0.010 0.000 0.978 78 T CA -1.018 61.040 62.100 -0.071 0.000 1.152 78 T CB 0.591 69.402 68.868 -0.095 0.000 0.914 78 T HN 0.454 nan 8.240 nan 0.000 0.539 79 P HA 0.026 nan 4.420 nan 0.000 0.264 79 P C 0.795 178.101 177.300 0.009 0.000 1.183 79 P CA -0.205 62.900 63.100 0.008 0.000 0.763 79 P CB 0.535 32.252 31.700 0.029 0.000 0.807 80 K N 4.104 124.477 120.400 -0.045 0.000 2.209 80 K HA -0.144 4.190 4.320 0.022 0.000 0.204 80 K C 1.559 178.127 176.600 -0.054 0.000 1.048 80 K CA 1.640 57.904 56.287 -0.038 0.000 0.940 80 K CB -0.805 31.664 32.500 -0.052 0.000 0.729 80 K HN 0.494 nan 8.250 nan 0.000 0.451 81 I N -2.587 117.909 120.570 -0.123 0.000 2.361 81 I HA -0.115 4.069 4.170 0.022 0.000 0.251 81 I C 1.664 177.654 176.117 -0.212 0.000 1.133 81 I CA 1.115 62.292 61.300 -0.205 0.000 1.413 81 I CB -0.483 37.319 38.000 -0.330 0.000 1.073 81 I HN 0.148 nan 8.210 nan 0.000 0.424 82 W N 1.174 122.422 121.300 -0.086 0.000 2.576 82 W HA 0.024 4.697 4.660 0.023 0.000 0.270 82 W C 2.736 179.216 176.519 -0.066 0.000 1.255 82 W CA 0.309 57.603 57.345 -0.086 0.000 1.314 82 W CB 0.032 29.383 29.460 -0.181 0.000 1.101 82 W HN 0.137 nan 8.180 nan 0.000 0.595 83 Q N 0.227 120.118 119.800 0.151 0.000 2.123 83 Q HA -0.240 4.113 4.340 0.022 0.000 0.199 83 Q C 2.366 178.405 176.000 0.064 0.000 0.966 83 Q CA 1.718 57.573 55.803 0.087 0.000 0.845 83 Q CB -0.247 28.515 28.738 0.041 0.000 0.907 83 Q HN 0.442 nan 8.270 nan 0.000 0.439 84 Q N -0.751 119.069 119.800 0.033 0.000 2.297 84 Q HA -0.034 4.320 4.340 0.022 0.000 0.204 84 Q C 1.564 177.585 176.000 0.035 0.000 0.962 84 Q CA 0.985 56.798 55.803 0.017 0.000 0.879 84 Q CB 0.105 28.834 28.738 -0.016 0.000 0.947 84 Q HN 0.157 nan 8.270 nan 0.000 0.462 85 V N 0.694 120.641 119.914 0.055 0.000 3.650 85 V HA 0.247 4.381 4.120 0.022 0.000 0.271 85 V C 0.933 177.104 176.094 0.128 0.000 1.281 85 V CA 0.537 62.885 62.300 0.080 0.000 1.120 85 V CB 0.316 32.163 31.823 0.039 0.000 0.856 85 V HN 0.450 nan 8.190 nan 0.000 0.443 86 A N 0.337 123.236 122.820 0.131 0.000 2.271 86 A HA 0.621 4.955 4.320 0.022 0.000 0.288 86 A C 0.841 178.464 177.584 0.066 0.000 1.094 86 A CA 0.396 52.502 52.037 0.116 0.000 0.828 86 A CB 0.625 19.696 19.000 0.118 0.000 1.091 86 A HN 0.486 nan 8.150 nan 0.000 0.493 87 S N 0.031 115.753 115.700 0.036 0.000 2.625 87 S HA 0.168 4.652 4.470 0.022 0.000 0.258 87 S C 1.279 175.902 174.600 0.038 0.000 1.256 87 S CA 0.343 58.556 58.200 0.022 0.000 0.983 87 S CB 0.204 63.399 63.200 -0.008 0.000 1.032 87 S HN 1.624 nan 8.310 nan 0.000 0.572 88 S N -0.443 115.278 115.700 0.034 0.000 2.522 88 S HA 0.106 4.589 4.470 0.022 0.000 0.227 88 S C 1.004 175.639 174.600 0.059 0.000 0.986 88 S CA 0.272 58.496 58.200 0.040 0.000 0.929 88 S CB -0.503 62.714 63.200 0.029 0.000 0.769 88 S HN 0.738 nan 8.310 nan 0.000 0.529 89 K N 0.435 120.886 120.400 0.084 0.000 2.358 89 K HA 0.382 4.716 4.320 0.022 0.000 0.200 89 K C 0.949 177.682 176.600 0.222 0.000 1.030 89 K CA 0.309 56.682 56.287 0.144 0.000 1.097 89 K CB 0.583 33.196 32.500 0.188 0.000 0.862 89 K HN 0.416 nan 8.250 nan 0.000 0.534 90 G N 2.048 110.936 108.800 0.147 0.000 2.132 90 G HA2 -0.284 3.690 3.960 0.022 0.000 0.234 90 G HA3 -0.284 3.690 3.960 0.022 0.000 0.234 90 G C -0.284 174.658 174.900 0.071 0.000 0.989 90 G CA -0.018 45.176 45.100 0.157 0.000 0.676 90 G HN 0.382 nan 8.290 nan 0.000 0.522 91 E N -0.035 120.104 120.200 -0.102 0.000 2.283 91 E HA 0.658 5.021 4.350 0.022 0.000 0.271 91 E C 0.647 177.120 176.600 -0.211 0.000 1.031 91 E CA -0.609 55.519 56.400 -0.453 0.000 0.868 91 E CB 0.693 30.064 29.700 -0.548 0.000 1.094 91 E HN 0.622 nan 8.360 nan 0.000 0.401 92 I N 0.324 120.754 120.570 -0.234 0.000 3.516 92 I HA 0.457 4.641 4.170 0.022 0.000 0.307 92 I C 0.129 176.145 176.117 -0.168 0.000 1.157 92 I CA -0.734 60.530 61.300 -0.060 0.000 0.983 92 I CB 1.018 39.125 38.000 0.178 0.000 1.351 92 I HN 0.341 nan 8.210 nan 0.000 0.484 93 N N -0.426 118.237 118.700 -0.062 0.000 2.516 93 N HA 0.106 4.859 4.740 0.022 0.000 0.197 93 N C 0.387 175.844 175.510 -0.087 0.000 1.064 93 N CA 0.505 53.464 53.050 -0.151 0.000 0.866 93 N CB 0.310 38.767 38.487 -0.051 0.000 1.255 93 N HN 0.599 nan 8.380 nan 0.000 0.447 94 S N 1.784 117.545 115.700 0.101 0.000 3.324 94 S HA 0.112 4.596 4.470 0.022 0.000 0.229 94 S C 0.128 174.680 174.600 -0.081 0.000 1.417 94 S CA -0.424 57.877 58.200 0.169 0.000 1.211 94 S CB -0.778 62.615 63.200 0.323 0.000 1.157 94 S HN 0.194 nan 8.310 nan 0.000 0.491 95 N N 1.419 119.943 118.700 -0.293 0.000 2.406 95 N HA 0.068 4.822 4.740 0.022 0.000 0.251 95 N C 0.154 175.427 175.510 -0.396 0.000 1.069 95 N CA -0.185 52.497 53.050 -0.615 0.000 0.947 95 N CB 0.262 38.253 38.487 -0.828 0.000 1.111 95 N HN 0.191 nan 8.380 nan 0.000 0.497 96 Y N 2.205 121.853 120.300 -1.086 0.000 2.439 96 Y HA 0.091 4.654 4.550 0.022 0.000 0.292 96 Y C 2.157 177.495 175.900 -0.938 0.000 1.130 96 Y CA 0.531 57.993 58.100 -1.063 0.000 1.254 96 Y CB -0.657 36.859 38.460 -1.572 0.000 1.000 96 Y HN 0.626 nan 8.280 nan 0.000 0.554 97 G N -1.047 107.310 108.800 -0.739 0.000 2.404 97 G HA2 -0.290 3.683 3.960 0.022 0.000 0.215 97 G HA3 -0.290 3.683 3.960 0.022 0.000 0.215 97 G C 1.628 176.497 174.900 -0.052 0.000 1.174 97 G CA 0.538 45.487 45.100 -0.252 0.000 0.780 97 G HN 0.532 nan 8.290 nan 0.000 0.537 98 W N 1.925 123.097 121.300 -0.213 0.000 2.321 98 W HA -0.094 4.579 4.660 0.022 0.000 0.306 98 W C 2.724 179.136 176.519 -0.179 0.000 1.217 98 W CA 2.553 59.808 57.345 -0.149 0.000 1.257 98 W CB -0.112 29.234 29.460 -0.189 0.000 1.145 98 W HN 0.262 nan 8.180 nan 0.000 0.509 99 A N 0.653 123.455 122.820 -0.030 0.000 1.908 99 A HA -0.189 4.144 4.320 0.022 0.000 0.218 99 A C 2.025 179.294 177.584 -0.525 0.000 1.181 99 A CA 2.358 54.231 52.037 -0.273 0.000 0.627 99 A CB -1.242 17.547 19.000 -0.351 0.000 0.818 99 A HN 0.654 nan 8.150 nan 0.000 0.445 100 I N -7.226 113.005 120.570 -0.565 0.000 3.854 100 I HA 0.164 4.347 4.170 0.022 0.000 0.312 100 I C 1.536 177.452 176.117 -0.336 0.000 1.273 100 I CA 0.052 61.042 61.300 -0.517 0.000 1.298 100 I CB 0.087 37.725 38.000 -0.604 0.000 1.071 100 I HN 0.290 nan 8.210 nan 0.000 0.428 101 W N 1.431 122.643 121.300 -0.146 0.000 2.940 101 W HA 0.395 5.069 4.660 0.023 0.000 0.297 101 W C 1.171 177.563 176.519 -0.211 0.000 1.149 101 W CA -0.503 56.768 57.345 -0.124 0.000 1.564 101 W CB -0.179 29.233 29.460 -0.080 0.000 1.010 101 W HN -0.015 nan 8.180 nan 0.000 0.578 102 S N 1.491 117.064 115.700 -0.211 0.000 2.564 102 S HA 0.051 4.534 4.470 0.022 0.000 0.278 102 S C 1.213 175.591 174.600 -0.370 0.000 1.333 102 S CA 0.015 57.982 58.200 -0.389 0.000 1.048 102 S CB 1.451 64.073 63.200 -0.963 0.000 0.900 102 S HN 0.276 nan 8.310 nan 0.000 0.505 103 E N 2.694 122.737 120.200 -0.261 0.000 2.274 103 E HA -0.070 4.294 4.350 0.022 0.000 0.194 103 E C 0.701 177.057 176.600 -0.406 0.000 0.996 103 E CA 0.920 57.164 56.400 -0.260 0.000 0.840 103 E CB -0.111 29.493 29.700 -0.160 0.000 0.772 103 E HN 0.558 nan 8.360 nan 0.000 0.491 104 D N 0.909 121.072 120.400 -0.395 0.000 2.218 104 D HA -0.119 4.534 4.640 0.022 0.000 0.204 104 D C 0.922 176.904 176.300 -0.530 0.000 0.976 104 D CA 0.963 54.749 54.000 -0.356 0.000 0.853 104 D CB -0.193 40.600 40.800 -0.012 0.000 0.939 104 D HN 0.137 nan 8.370 nan 0.000 0.481 105 N N -0.845 117.419 118.700 -0.728 0.000 2.320 105 N HA -0.009 4.744 4.740 0.022 0.000 0.237 105 N C -0.854 174.557 175.510 -0.165 0.000 1.129 105 N CA -0.249 52.514 53.050 -0.478 0.000 0.854 105 N CB -0.342 37.662 38.487 -0.804 0.000 1.083 105 N HN -0.019 nan 8.380 nan 0.000 0.504 106 Y N -1.107 119.081 120.300 -0.187 0.000 3.790 106 Y HA -0.312 4.252 4.550 0.022 0.000 0.226 106 Y C 0.784 176.625 175.900 -0.098 0.000 1.257 106 Y CA 0.272 58.308 58.100 -0.108 0.000 1.765 106 Y CB -2.368 36.050 38.460 -0.071 0.000 1.552 106 Y HN 0.219 nan 8.280 nan 0.000 0.650 107 A N -0.654 122.120 122.820 -0.076 0.000 2.519 107 A HA -0.330 4.004 4.320 0.022 0.000 0.297 107 A C 1.521 179.112 177.584 0.012 0.000 1.472 107 A CA 1.134 53.159 52.037 -0.019 0.000 0.739 107 A CB -0.924 18.078 19.000 0.004 0.000 1.096 107 A HN 0.556 nan 8.150 nan 0.000 0.414 108 Q N -1.083 118.702 119.800 -0.025 0.000 2.079 108 Q HA -0.178 4.176 4.340 0.022 0.000 0.200 108 Q C 1.737 177.733 176.000 -0.006 0.000 0.974 108 Q CA 2.285 58.073 55.803 -0.025 0.000 0.840 108 Q CB -0.325 28.361 28.738 -0.086 0.000 0.898 108 Q HN 1.033 nan 8.270 nan 0.000 0.430 109 Y N 2.351 122.607 120.300 -0.072 0.000 2.114 109 Y HA -0.216 4.347 4.550 0.022 0.000 0.284 109 Y C 1.746 177.648 175.900 0.003 0.000 1.143 109 Y CA 1.895 59.976 58.100 -0.032 0.000 1.135 109 Y CB -0.146 38.369 38.460 0.092 0.000 0.980 109 Y HN 0.096 nan 8.280 nan 0.000 0.499 110 D N -0.496 119.964 120.400 0.099 0.000 2.144 110 D HA -0.181 4.472 4.640 0.022 0.000 0.199 110 D C 2.118 178.377 176.300 -0.068 0.000 0.984 110 D CA 1.381 55.394 54.000 0.021 0.000 0.834 110 D CB -0.178 40.678 40.800 0.093 0.000 0.955 110 D HN 0.347 nan 8.370 nan 0.000 0.465 111 M N 0.100 119.671 119.600 -0.048 0.000 2.200 111 M HA -0.064 4.430 4.480 0.022 0.000 0.265 111 M C 2.502 178.753 176.300 -0.082 0.000 1.066 111 M CA 0.474 55.747 55.300 -0.046 0.000 1.127 111 M CB -1.190 31.402 32.600 -0.013 0.000 1.379 111 M HN 0.184 nan 8.290 nan 0.000 0.420 112 C N 0.566 119.789 119.300 -0.127 0.000 2.446 112 C HA -0.120 4.353 4.460 0.022 0.000 0.277 112 C C 2.761 177.623 174.990 -0.213 0.000 1.275 112 C CA 0.625 59.553 59.018 -0.151 0.000 1.727 112 C CB -1.203 26.434 27.740 -0.172 0.000 2.010 112 C HN 0.495 nan 8.230 nan 0.000 0.486 113 L N 2.127 123.157 121.223 -0.322 0.000 2.012 113 L HA 0.036 4.390 4.340 0.022 0.000 0.210 113 L C 2.680 179.466 176.870 -0.140 0.000 1.073 113 L CA 2.657 57.325 54.840 -0.287 0.000 0.748 113 L CB -1.062 40.784 42.059 -0.356 0.000 0.891 113 L HN 0.371 nan 8.230 nan 0.000 0.431 114 A N -0.905 121.853 122.820 -0.104 0.000 1.902 114 A HA -0.248 4.086 4.320 0.022 0.000 0.217 114 A C 2.229 179.785 177.584 -0.046 0.000 1.181 114 A CA 1.696 53.699 52.037 -0.057 0.000 0.623 114 A CB -0.755 18.222 19.000 -0.040 0.000 0.818 114 A HN 0.552 nan 8.150 nan 0.000 0.443 115 E N 0.377 120.545 120.200 -0.053 0.000 2.038 115 E HA -0.167 4.197 4.350 0.022 0.000 0.195 115 E C 1.779 178.358 176.600 -0.035 0.000 1.000 115 E CA 1.686 58.063 56.400 -0.039 0.000 0.803 115 E CB -0.466 29.210 29.700 -0.039 0.000 0.750 115 E HN 0.575 nan 8.360 nan 0.000 0.448 116 L N -0.626 120.567 121.223 -0.050 0.000 2.291 116 L HA 0.052 4.406 4.340 0.022 0.000 0.214 116 L C 2.376 179.247 176.870 0.001 0.000 1.120 116 L CA 0.821 55.639 54.840 -0.036 0.000 0.799 116 L CB -0.477 41.541 42.059 -0.068 0.000 0.925 116 L HN 0.297 nan 8.230 nan 0.000 0.446 117 G N -0.746 108.049 108.800 -0.009 0.000 2.422 117 G HA2 -0.265 3.708 3.960 0.022 0.000 0.218 117 G HA3 -0.265 3.708 3.960 0.022 0.000 0.218 117 G C 1.513 176.421 174.900 0.013 0.000 1.140 117 G CA 0.468 45.575 45.100 0.012 0.000 0.775 117 G HN 0.399 nan 8.290 nan 0.000 0.545 118 Q N -0.272 119.528 119.800 0.001 0.000 2.204 118 Q HA 0.058 4.412 4.340 0.022 0.000 0.198 118 Q C 0.510 176.514 176.000 0.006 0.000 0.946 118 Q CA 0.333 56.136 55.803 0.001 0.000 0.859 118 Q CB 0.080 28.814 28.738 -0.006 0.000 0.946 118 Q HN 0.482 nan 8.270 nan 0.000 0.474 119 N N -0.091 118.612 118.700 0.004 0.000 2.577 119 N HA 0.203 4.957 4.740 0.022 0.000 0.275 119 N C -2.464 173.049 175.510 0.004 0.000 1.091 119 N CA -1.643 51.411 53.050 0.006 0.000 0.843 119 N CB 1.775 40.261 38.487 -0.002 0.000 1.295 119 N HN -0.076 nan 8.380 nan 0.000 0.530 120 P HA -0.091 nan 4.420 nan 0.000 0.219 120 P C 0.126 177.407 177.300 -0.032 0.000 1.146 120 P CA 1.102 64.206 63.100 0.008 0.000 0.808 120 P CB 0.269 32.015 31.700 0.077 0.000 0.779 121 D N -1.305 119.086 120.400 -0.015 0.000 2.340 121 D HA 0.012 4.666 4.640 0.022 0.000 0.220 121 D C 0.609 176.896 176.300 -0.023 0.000 1.039 121 D CA 0.369 54.356 54.000 -0.022 0.000 0.866 121 D CB -0.100 40.693 40.800 -0.011 0.000 0.913 121 D HN 0.111 nan 8.370 nan 0.000 0.523 122 S N 0.526 116.213 115.700 -0.022 0.000 2.558 122 S HA -0.001 4.482 4.470 0.022 0.000 0.288 122 S C 1.185 175.771 174.600 -0.022 0.000 1.318 122 S CA -0.126 58.062 58.200 -0.020 0.000 1.056 122 S CB 0.748 63.937 63.200 -0.019 0.000 0.853 122 S HN 0.109 nan 8.310 nan 0.000 0.505 123 R N 2.554 123.042 120.500 -0.021 0.000 2.317 123 R HA 0.189 4.543 4.340 0.022 0.000 0.208 123 R C 1.135 177.422 176.300 -0.022 0.000 0.914 123 R CA 0.207 56.292 56.100 -0.024 0.000 1.060 123 R CB 0.152 30.437 30.300 -0.025 0.000 1.015 123 R HN 0.572 nan 8.270 nan 0.000 0.498 124 R N 0.204 120.694 120.500 -0.018 0.000 2.507 124 R HA 0.143 4.496 4.340 0.022 0.000 0.298 124 R C 0.464 176.759 176.300 -0.008 0.000 0.999 124 R CA -0.127 55.964 56.100 -0.016 0.000 1.082 124 R CB 1.150 31.440 30.300 -0.017 0.000 1.246 124 R HN -0.007 nan 8.270 nan 0.000 0.553 125 G N 1.687 110.488 108.800 0.001 0.000 2.519 125 G HA2 0.382 4.355 3.960 0.022 0.000 0.306 125 G HA3 0.382 4.355 3.960 0.022 0.000 0.306 125 G C -0.619 174.327 174.900 0.078 0.000 0.965 125 G CA -0.062 45.053 45.100 0.025 0.000 1.291 125 G HN 0.173 nan 8.290 nan 0.000 0.450 126 I N 1.687 122.297 120.570 0.067 0.000 2.752 126 I HA 0.500 4.683 4.170 0.022 0.000 0.295 126 I C -0.782 175.392 176.117 0.095 0.000 1.219 126 I CA -1.338 60.010 61.300 0.079 0.000 1.030 126 I CB 2.238 40.245 38.000 0.013 0.000 1.259 126 I HN 0.261 nan 8.210 nan 0.000 0.423 127 M N 8.025 127.716 119.600 0.152 0.000 2.114 127 M HA 0.484 4.977 4.480 0.022 0.000 0.332 127 M C -1.086 175.331 176.300 0.195 0.000 1.014 127 M CA -0.480 54.913 55.300 0.156 0.000 0.956 127 M CB 1.549 34.292 32.600 0.238 0.000 1.551 127 M HN 0.337 nan 8.290 nan 0.000 0.427 128 I N 3.371 124.015 120.570 0.124 0.000 2.291 128 I HA 0.121 4.304 4.170 0.022 0.000 0.290 128 I C -0.077 176.149 176.117 0.182 0.000 1.050 128 I CA -0.208 61.173 61.300 0.136 0.000 1.245 128 I CB 0.615 38.651 38.000 0.060 0.000 1.405 128 I HN 0.664 nan 8.210 nan 0.000 0.478 129 Y N 3.417 123.698 120.300 -0.032 0.000 2.201 129 Y HA -0.022 4.542 4.550 0.024 0.000 0.292 129 Y C 1.923 177.859 175.900 0.060 0.000 1.119 129 Y CA 0.717 58.809 58.100 -0.013 0.000 1.127 129 Y CB -0.203 38.193 38.460 -0.106 0.000 1.019 129 Y HN 0.421 nan 8.280 nan 0.000 0.514 130 T N 1.216 115.904 114.554 0.223 0.000 2.788 130 T HA 0.514 4.878 4.350 0.022 0.000 0.280 130 T C -0.381 174.390 174.700 0.118 0.000 0.984 130 T CA -0.641 61.553 62.100 0.156 0.000 0.972 130 T CB 0.433 69.376 68.868 0.126 0.000 1.039 130 T HN 0.341 nan 8.240 nan 0.000 0.530 131 R N 1.534 122.083 120.500 0.083 0.000 2.707 131 R HA 0.446 4.799 4.340 0.022 0.000 0.272 131 R C -2.639 173.680 176.300 0.032 0.000 1.011 131 R CA -1.846 54.296 56.100 0.070 0.000 0.893 131 R CB 0.597 30.965 30.300 0.113 0.000 1.233 131 R HN 0.244 nan 8.270 nan 0.000 0.464 132 P HA -0.204 nan 4.420 nan 0.000 0.216 132 P C 1.021 178.322 177.300 0.002 0.000 1.150 132 P CA 1.810 64.920 63.100 0.018 0.000 0.843 132 P CB 0.145 31.862 31.700 0.028 0.000 0.787 133 S N -2.051 113.675 115.700 0.043 0.000 2.603 133 S HA -0.068 4.415 4.470 0.022 0.000 0.229 133 S C 1.748 176.348 174.600 -0.000 0.000 0.972 133 S CA 0.443 58.694 58.200 0.084 0.000 0.935 133 S CB -0.983 62.301 63.200 0.140 0.000 0.769 133 S HN -0.055 nan 8.310 nan 0.000 0.536 134 M N 1.854 121.393 119.600 -0.103 0.000 2.346 134 M HA -0.012 4.481 4.480 0.022 0.000 0.263 134 M C 1.930 178.012 176.300 -0.363 0.000 1.064 134 M CA 1.282 56.401 55.300 -0.301 0.000 1.083 134 M CB -0.833 31.485 32.600 -0.471 0.000 1.399 134 M HN 0.201 nan 8.290 nan 0.000 0.435 135 Q N -1.088 118.570 119.800 -0.236 0.000 2.234 135 Q HA -0.116 4.237 4.340 0.022 0.000 0.206 135 Q C 1.473 177.387 176.000 -0.144 0.000 0.980 135 Q CA 1.498 57.183 55.803 -0.198 0.000 0.869 135 Q CB -0.278 28.149 28.738 -0.518 0.000 0.912 135 Q HN 0.578 nan 8.270 nan 0.000 0.436 136 F N -0.478 119.537 119.950 0.109 0.000 2.712 136 F HA 0.141 4.682 4.527 0.023 0.000 0.297 136 F C 1.547 177.280 175.800 -0.111 0.000 1.114 136 F CA -0.167 57.840 58.000 0.013 0.000 1.305 136 F CB 0.189 39.192 39.000 0.005 0.000 1.086 136 F HN -0.069 nan 8.300 nan 0.000 0.599 137 D N -0.462 119.976 120.400 0.064 0.000 2.277 137 D HA -0.125 4.528 4.640 0.022 0.000 0.208 137 D C 2.004 178.244 176.300 -0.099 0.000 0.962 137 D CA 0.858 54.840 54.000 -0.030 0.000 0.865 137 D CB -0.468 40.315 40.800 -0.029 0.000 0.939 137 D HN 0.440 nan 8.370 nan 0.000 0.510 138 Y N 1.611 121.846 120.300 -0.108 0.000 2.403 138 Y HA -0.116 4.448 4.550 0.023 0.000 0.291 138 Y C 0.831 176.755 175.900 0.039 0.000 1.143 138 Y CA 1.136 59.198 58.100 -0.064 0.000 1.257 138 Y CB -0.685 37.755 38.460 -0.034 0.000 0.984 138 Y HN -0.093 nan 8.280 nan 0.000 0.550 139 N N 0.385 118.732 118.700 -0.588 0.000 2.365 139 N HA 0.057 4.810 4.740 0.022 0.000 0.257 139 N C -0.657 174.728 175.510 -0.208 0.000 1.287 139 N CA -0.475 52.364 53.050 -0.351 0.000 0.882 139 N CB -0.107 38.101 38.487 -0.466 0.000 1.250 139 N HN 0.341 nan 8.380 nan 0.000 0.507 140 K N 1.233 121.537 120.400 -0.160 0.000 2.484 140 K HA -0.068 4.265 4.320 0.022 0.000 0.280 140 K C -0.472 176.089 176.600 -0.064 0.000 1.013 140 K CA 0.428 56.657 56.287 -0.097 0.000 1.029 140 K CB 0.160 32.611 32.500 -0.082 0.000 0.902 140 K HN 0.069 nan 8.250 nan 0.000 0.481 141 D N 2.955 123.327 120.400 -0.046 0.000 2.955 141 D HA -0.209 4.444 4.640 0.022 0.000 0.226 141 D C 0.637 176.928 176.300 -0.014 0.000 1.178 141 D CA 1.676 55.662 54.000 -0.023 0.000 0.808 141 D CB -1.358 39.434 40.800 -0.013 0.000 1.099 141 D HN 1.018 nan 8.370 nan 0.000 0.421 142 G N -0.694 108.092 108.800 -0.024 0.000 2.141 142 G HA2 -0.335 3.639 3.960 0.022 0.000 0.242 142 G HA3 -0.335 3.639 3.960 0.022 0.000 0.242 142 G C 0.483 175.391 174.900 0.012 0.000 0.982 142 G CA 0.675 45.773 45.100 -0.005 0.000 0.662 142 G HN 0.637 nan 8.290 nan 0.000 0.527 143 M N -0.631 118.972 119.600 0.006 0.000 2.198 143 M HA 0.718 5.212 4.480 0.022 0.000 0.315 143 M C 0.430 176.775 176.300 0.074 0.000 1.134 143 M CA 0.442 55.766 55.300 0.040 0.000 1.171 143 M CB 1.516 34.134 32.600 0.029 0.000 1.413 143 M HN 0.363 nan 8.290 nan 0.000 0.467 144 S N 1.085 116.858 115.700 0.121 0.000 2.252 144 S HA 0.310 4.793 4.470 0.022 0.000 0.187 144 S C -1.474 173.256 174.600 0.216 0.000 1.587 144 S CA -0.587 57.728 58.200 0.190 0.000 1.215 144 S CB -0.048 63.243 63.200 0.152 0.000 1.085 144 S HN 0.793 nan 8.310 nan 0.000 0.466 145 D N 3.250 123.812 120.400 0.270 0.000 2.527 145 D HA 0.207 4.860 4.640 0.022 0.000 0.242 145 D C -1.506 174.976 176.300 0.303 0.000 1.285 145 D CA -0.290 53.863 54.000 0.255 0.000 0.886 145 D CB 0.131 41.059 40.800 0.213 0.000 1.402 145 D HN 0.353 nan 8.370 nan 0.000 0.528 146 F N 3.414 123.477 119.950 0.188 0.000 2.390 146 F HA 0.411 4.952 4.527 0.023 0.000 0.361 146 F C 0.487 176.367 175.800 0.133 0.000 1.124 146 F CA -0.979 57.106 58.000 0.143 0.000 1.149 146 F CB 0.906 39.889 39.000 -0.028 0.000 1.160 146 F HN 0.281 nan 8.300 nan 0.000 0.501 147 M N 6.063 125.845 119.600 0.304 0.000 2.323 147 M HA -0.101 4.393 4.480 0.022 0.000 0.386 147 M C 0.293 176.813 176.300 0.367 0.000 1.525 147 M CA 0.620 56.115 55.300 0.324 0.000 0.914 147 M CB 0.026 32.766 32.600 0.232 0.000 2.042 147 M HN 0.787 nan 8.290 nan 0.000 0.483 148 C N 2.390 121.887 119.300 0.328 0.000 2.485 148 C HA 0.084 4.557 4.460 0.022 0.000 0.277 148 C C 0.913 175.978 174.990 0.126 0.000 1.376 148 C CA 0.274 59.438 59.018 0.242 0.000 1.759 148 C CB -0.685 27.218 27.740 0.271 0.000 1.970 148 C HN 0.838 nan 8.230 nan 0.000 0.509 149 T N 2.178 116.773 114.554 0.068 0.000 2.771 149 T HA 0.166 4.529 4.350 0.022 0.000 0.291 149 T C 0.618 175.196 174.700 -0.203 0.000 0.954 149 T CA -0.071 61.879 62.100 -0.250 0.000 1.045 149 T CB 0.866 69.276 68.868 -0.764 0.000 0.917 149 T HN 0.354 nan 8.240 nan 0.000 0.484 150 N N 2.041 120.616 118.700 -0.209 0.000 2.319 150 N HA 0.073 4.827 4.740 0.022 0.000 0.189 150 N C 0.850 176.286 175.510 -0.123 0.000 1.042 150 N CA 0.697 53.688 53.050 -0.098 0.000 0.879 150 N CB 0.180 38.623 38.487 -0.073 0.000 1.052 150 N HN 0.759 nan 8.380 nan 0.000 0.446 151 T N -1.934 112.487 114.554 -0.221 0.000 2.894 151 T HA 0.655 5.018 4.350 0.022 0.000 0.309 151 T C -0.994 173.537 174.700 -0.281 0.000 1.208 151 T CA -0.832 61.172 62.100 -0.159 0.000 1.016 151 T CB 2.179 70.991 68.868 -0.093 0.000 1.192 151 T HN -0.171 nan 8.240 nan 0.000 0.491 152 V N 1.815 121.618 119.914 -0.187 0.000 2.443 152 V HA 0.540 4.673 4.120 0.022 0.000 0.293 152 V C -0.233 175.667 176.094 -0.323 0.000 1.021 152 V CA -0.762 61.351 62.300 -0.312 0.000 0.848 152 V CB 1.405 33.051 31.823 -0.295 0.000 0.998 152 V HN 1.045 nan 8.190 nan 0.000 0.424 153 Q N 2.925 122.479 119.800 -0.410 0.000 2.235 153 Q HA 0.595 4.949 4.340 0.022 0.000 0.256 153 Q C -1.927 173.753 176.000 -0.534 0.000 0.951 153 Q CA -0.639 54.983 55.803 -0.302 0.000 0.890 153 Q CB 1.780 30.409 28.738 -0.182 0.000 1.279 153 Q HN 0.718 nan 8.270 nan 0.000 0.444 154 Y N 2.742 122.994 120.300 -0.080 0.000 2.331 154 Y HA 0.455 5.019 4.550 0.024 0.000 0.334 154 Y C -0.851 174.992 175.900 -0.095 0.000 0.960 154 Y CA -0.671 57.376 58.100 -0.088 0.000 1.130 154 Y CB 1.390 39.791 38.460 -0.098 0.000 1.164 154 Y HN 0.467 nan 8.280 nan 0.000 0.458 155 L N 5.213 126.443 121.223 0.012 0.000 2.349 155 L HA 0.543 4.896 4.340 0.022 0.000 0.278 155 L C -0.778 176.052 176.870 -0.066 0.000 0.996 155 L CA -0.403 54.416 54.840 -0.034 0.000 0.825 155 L CB 1.614 43.643 42.059 -0.049 0.000 1.243 155 L HN 0.556 nan 8.230 nan 0.000 0.412 156 I N 4.519 125.020 120.570 -0.114 0.000 2.301 156 I HA 0.413 4.596 4.170 0.022 0.000 0.292 156 I C -0.251 175.784 176.117 -0.136 0.000 1.046 156 I CA -0.401 60.776 61.300 -0.205 0.000 1.282 156 I CB 0.247 38.016 38.000 -0.384 0.000 1.409 156 I HN 0.474 nan 8.210 nan 0.000 0.484 157 R N 4.971 125.410 120.500 -0.101 0.000 2.574 157 R HA 0.254 4.608 4.340 0.022 0.000 0.288 157 R C -0.642 175.639 176.300 -0.032 0.000 1.004 157 R CA -0.878 55.190 56.100 -0.052 0.000 0.895 157 R CB 1.550 31.829 30.300 -0.035 0.000 1.191 157 R HN 0.593 nan 8.270 nan 0.000 0.444 158 D N 2.402 122.798 120.400 -0.007 0.000 2.772 158 D HA -0.197 4.456 4.640 0.022 0.000 0.233 158 D C -0.228 176.093 176.300 0.034 0.000 1.143 158 D CA 1.205 55.215 54.000 0.016 0.000 0.700 158 D CB -0.476 40.332 40.800 0.014 0.000 1.076 158 D HN 0.770 nan 8.370 nan 0.000 0.430 159 K N -2.257 118.169 120.400 0.044 0.000 3.349 159 K HA -0.265 4.069 4.320 0.022 0.000 0.310 159 K C 0.092 176.732 176.600 0.068 0.000 1.267 159 K CA 1.291 57.657 56.287 0.131 0.000 0.920 159 K CB -0.837 31.782 32.500 0.199 0.000 1.240 159 K HN 0.379 nan 8.250 nan 0.000 0.453 160 K N 0.667 121.055 120.400 -0.019 0.000 2.207 160 K HA 0.508 4.841 4.320 0.022 0.000 0.255 160 K C -0.019 176.528 176.600 -0.089 0.000 0.941 160 K CA -0.650 55.623 56.287 -0.024 0.000 0.825 160 K CB 1.502 34.005 32.500 0.006 0.000 1.119 160 K HN 0.025 nan 8.250 nan 0.000 0.430 161 I N 3.173 123.701 120.570 -0.069 0.000 2.307 161 I HA 0.174 4.358 4.170 0.022 0.000 0.289 161 I C -0.361 175.765 176.117 0.015 0.000 1.021 161 I CA -0.717 60.548 61.300 -0.060 0.000 1.224 161 I CB 0.770 38.737 38.000 -0.056 0.000 1.376 161 I HN 0.431 nan 8.210 nan 0.000 0.470 162 N N 5.566 124.268 118.700 0.003 0.000 2.456 162 N HA 0.543 5.297 4.740 0.022 0.000 0.288 162 N C -0.508 174.977 175.510 -0.041 0.000 1.059 162 N CA -0.405 52.643 53.050 -0.004 0.000 0.946 162 N CB 2.434 40.907 38.487 -0.024 0.000 1.150 162 N HN 0.604 nan 8.380 nan 0.000 0.479 163 A N 1.812 124.582 122.820 -0.082 0.000 2.292 163 A HA 0.488 4.821 4.320 0.022 0.000 0.319 163 A C -0.202 177.232 177.584 -0.252 0.000 1.206 163 A CA -0.617 51.239 52.037 -0.302 0.000 0.835 163 A CB 0.605 19.455 19.000 -0.251 0.000 1.164 163 A HN 0.424 nan 8.150 nan 0.000 0.505 164 V N 4.256 123.967 119.914 -0.338 0.000 2.293 164 V HA 0.237 4.371 4.120 0.022 0.000 0.275 164 V C -0.205 175.685 176.094 -0.341 0.000 1.021 164 V CA -0.438 61.706 62.300 -0.261 0.000 0.815 164 V CB 1.052 32.752 31.823 -0.206 0.000 1.025 164 V HN 0.611 nan 8.190 nan 0.000 0.448 165 V N 4.593 124.282 119.914 -0.376 0.000 2.406 165 V HA 0.332 4.465 4.120 0.022 0.000 0.272 165 V C 0.195 175.964 176.094 -0.541 0.000 1.043 165 V CA -0.423 61.550 62.300 -0.546 0.000 0.915 165 V CB 1.456 32.774 31.823 -0.842 0.000 0.988 165 V HN 0.907 nan 8.190 nan 0.000 0.466 166 N N 6.007 124.435 118.700 -0.452 0.000 2.511 166 N HA 0.536 5.290 4.740 0.022 0.000 0.249 166 N C -0.805 174.501 175.510 -0.339 0.000 0.971 166 N CA -0.265 52.581 53.050 -0.341 0.000 0.938 166 N CB 0.870 39.219 38.487 -0.230 0.000 1.131 166 N HN 0.635 nan 8.380 nan 0.000 0.505 167 M N 2.104 121.515 119.600 -0.314 0.000 2.508 167 M HA 0.352 4.846 4.480 0.022 0.000 0.327 167 M C 1.344 177.597 176.300 -0.079 0.000 1.160 167 M CA -0.784 54.396 55.300 -0.201 0.000 0.980 167 M CB 2.633 35.116 32.600 -0.196 0.000 1.693 167 M HN 0.516 nan 8.290 nan 0.000 0.452 168 R N 0.714 121.202 120.500 -0.020 0.000 2.100 168 R HA 0.101 4.455 4.340 0.022 0.000 0.220 168 R C 0.004 176.330 176.300 0.043 0.000 1.091 168 R CA 0.852 56.952 56.100 0.001 0.000 0.986 168 R CB 0.460 30.767 30.300 0.012 0.000 0.888 168 R HN 0.623 nan 8.270 nan 0.000 0.444 169 S N -0.583 115.178 115.700 0.101 0.000 2.592 169 S HA 0.295 4.778 4.470 0.022 0.000 0.275 169 S C -1.901 172.832 174.600 0.221 0.000 1.169 169 S CA -0.836 57.478 58.200 0.191 0.000 0.958 169 S CB 1.125 64.438 63.200 0.189 0.000 1.095 169 S HN 0.440 nan 8.310 nan 0.000 0.471 170 N N 3.126 121.932 118.700 0.176 0.000 2.519 170 N HA 0.176 4.930 4.740 0.022 0.000 0.291 170 N C -2.045 173.357 175.510 -0.180 0.000 1.107 170 N CA -0.430 52.715 53.050 0.158 0.000 0.904 170 N CB 1.282 39.996 38.487 0.379 0.000 1.500 170 N HN 0.689 nan 8.380 nan 0.000 0.510 171 D N 2.986 123.332 120.400 -0.091 0.000 2.417 171 D HA 0.031 4.685 4.640 0.022 0.000 0.250 171 D C 1.273 177.591 176.300 0.029 0.000 1.166 171 D CA -0.099 53.832 54.000 -0.116 0.000 0.881 171 D CB 1.528 42.464 40.800 0.226 0.000 1.164 171 D HN 0.196 nan 8.370 nan 0.000 0.467 172 V N 3.888 123.774 119.914 -0.047 0.000 2.407 172 V HA -0.210 3.923 4.120 0.022 0.000 0.248 172 V C 2.087 178.193 176.094 0.020 0.000 1.055 172 V CA 1.425 63.716 62.300 -0.015 0.000 1.049 172 V CB -0.235 31.559 31.823 -0.048 0.000 0.662 172 V HN 0.577 nan 8.190 nan 0.000 0.455 173 V N -1.356 118.507 119.914 -0.084 0.000 2.283 173 V HA -0.052 4.082 4.120 0.022 0.000 0.239 173 V C 2.038 178.033 176.094 -0.165 0.000 1.035 173 V CA 1.797 63.925 62.300 -0.286 0.000 1.018 173 V CB -0.539 30.750 31.823 -0.889 0.000 0.658 173 V HN 0.408 nan 8.190 nan 0.000 0.459 174 F N 1.213 121.183 119.950 0.033 0.000 2.262 174 F HA 0.271 4.812 4.527 0.024 0.000 0.292 174 F C 2.366 178.258 175.800 0.153 0.000 1.081 174 F CA 0.602 58.644 58.000 0.069 0.000 1.355 174 F CB -1.586 37.426 39.000 0.020 0.000 1.069 174 F HN 0.151 nan 8.300 nan 0.000 0.506 175 G N 0.074 109.087 108.800 0.355 0.000 2.511 175 G HA2 -0.342 3.631 3.960 0.022 0.000 0.216 175 G HA3 -0.342 3.631 3.960 0.022 0.000 0.216 175 G C 1.723 176.853 174.900 0.384 0.000 1.218 175 G CA 0.983 46.292 45.100 0.349 0.000 0.788 175 G HN 0.310 nan 8.290 nan 0.000 0.560 176 F N 1.649 121.734 119.950 0.226 0.000 2.126 176 F HA -0.037 4.506 4.527 0.026 0.000 0.299 176 F C 2.697 178.598 175.800 0.167 0.000 1.096 176 F CA 2.027 60.122 58.000 0.158 0.000 1.255 176 F CB -0.184 38.797 39.000 -0.031 0.000 0.997 176 F HN 0.081 nan 8.300 nan 0.000 0.479 177 R N 0.361 120.968 120.500 0.180 0.000 2.073 177 R HA -0.189 4.164 4.340 0.022 0.000 0.234 177 R C 1.965 178.379 176.300 0.191 0.000 1.134 177 R CA 1.965 58.162 56.100 0.161 0.000 0.952 177 R CB -0.492 29.980 30.300 0.286 0.000 0.850 177 R HN 0.291 nan 8.270 nan 0.000 0.433 178 N N 0.982 119.850 118.700 0.280 0.000 2.106 178 N HA -0.134 4.619 4.740 0.022 0.000 0.188 178 N C 1.286 177.028 175.510 0.387 0.000 1.029 178 N CA 1.490 54.743 53.050 0.339 0.000 0.848 178 N CB -0.496 38.230 38.487 0.399 0.000 1.007 178 N HN 0.268 nan 8.380 nan 0.000 0.423 179 D N -0.362 120.283 120.400 0.409 0.000 2.144 179 D HA -0.141 4.513 4.640 0.022 0.000 0.200 179 D C 1.807 178.429 176.300 0.537 0.000 0.978 179 D CA 0.614 54.962 54.000 0.581 0.000 0.833 179 D CB -0.350 40.862 40.800 0.687 0.000 0.961 179 D HN 0.330 nan 8.370 nan 0.000 0.470 180 Y N 1.679 121.988 120.300 0.017 0.000 2.200 180 Y HA -0.138 4.425 4.550 0.023 0.000 0.290 180 Y C 2.276 178.232 175.900 0.093 0.000 1.137 180 Y CA 1.657 59.648 58.100 -0.182 0.000 1.163 180 Y CB -0.328 37.596 38.460 -0.894 0.000 0.988 180 Y HN -0.057 nan 8.280 nan 0.000 0.518 181 A N 1.385 124.304 122.820 0.165 0.000 1.917 181 A HA -0.278 4.056 4.320 0.022 0.000 0.219 181 A C 2.315 180.047 177.584 0.246 0.000 1.182 181 A CA 1.810 53.960 52.037 0.189 0.000 0.633 181 A CB -1.816 17.339 19.000 0.259 0.000 0.819 181 A HN 0.886 nan 8.150 nan 0.000 0.448 182 W N 0.307 121.721 121.300 0.190 0.000 2.355 182 W HA -0.182 4.491 4.660 0.022 0.000 0.309 182 W C 1.889 178.555 176.519 0.245 0.000 1.206 182 W CA 1.815 59.330 57.345 0.284 0.000 1.284 182 W CB -0.252 29.477 29.460 0.449 0.000 1.145 182 W HN 0.378 nan 8.180 nan 0.000 0.502 183 Q N 0.818 120.658 119.800 0.067 0.000 2.167 183 Q HA -0.196 4.158 4.340 0.022 0.000 0.202 183 Q C 1.875 177.776 176.000 -0.165 0.000 0.970 183 Q CA 1.567 57.304 55.803 -0.111 0.000 0.855 183 Q CB -0.598 28.210 28.738 0.117 0.000 0.911 183 Q HN 0.204 nan 8.270 nan 0.000 0.438 184 K N 0.444 120.689 120.400 -0.258 0.000 2.057 184 K HA -0.160 4.173 4.320 0.022 0.000 0.206 184 K C 1.914 178.471 176.600 -0.072 0.000 1.050 184 K CA 0.986 57.135 56.287 -0.230 0.000 0.935 184 K CB -0.707 31.563 32.500 -0.385 0.000 0.715 184 K HN 0.169 nan 8.250 nan 0.000 0.439 185 Y N 0.313 120.528 120.300 -0.142 0.000 2.081 185 Y HA -0.248 4.315 4.550 0.022 0.000 0.280 185 Y C 1.797 177.593 175.900 -0.173 0.000 1.163 185 Y CA 2.174 60.213 58.100 -0.101 0.000 1.135 185 Y CB -0.368 38.077 38.460 -0.026 0.000 0.970 185 Y HN -0.097 nan 8.280 nan 0.000 0.498 186 V N 0.047 119.815 119.914 -0.243 0.000 2.427 186 V HA -0.260 3.874 4.120 0.022 0.000 0.248 186 V C 2.300 178.300 176.094 -0.158 0.000 1.051 186 V CA 1.609 63.730 62.300 -0.298 0.000 1.048 186 V CB -0.881 30.663 31.823 -0.465 0.000 0.666 186 V HN 0.485 nan 8.190 nan 0.000 0.456 187 L N 0.490 121.664 121.223 -0.082 0.000 2.017 187 L HA -0.145 4.209 4.340 0.022 0.000 0.208 187 L C 2.111 178.946 176.870 -0.058 0.000 1.073 187 L CA 2.043 56.881 54.840 -0.004 0.000 0.745 187 L CB -0.953 41.148 42.059 0.070 0.000 0.894 187 L HN 0.282 nan 8.230 nan 0.000 0.432 188 D N -0.390 119.954 120.400 -0.094 0.000 2.117 188 D HA -0.190 4.463 4.640 0.022 0.000 0.197 188 D C 2.139 178.361 176.300 -0.131 0.000 0.987 188 D CA 0.883 54.824 54.000 -0.098 0.000 0.829 188 D CB -0.103 40.630 40.800 -0.111 0.000 0.961 188 D HN 0.195 nan 8.370 nan 0.000 0.460 189 K N 0.721 120.983 120.400 -0.229 0.000 2.009 189 K HA -0.141 4.192 4.320 0.022 0.000 0.210 189 K C 2.194 178.796 176.600 0.004 0.000 1.049 189 K CA 0.521 56.702 56.287 -0.178 0.000 0.929 189 K CB -0.777 31.557 32.500 -0.276 0.000 0.714 189 K HN 0.147 nan 8.250 nan 0.000 0.440 190 L N 0.889 122.126 121.223 0.024 0.000 2.046 190 L HA -0.155 4.199 4.340 0.022 0.000 0.208 190 L C 2.231 179.089 176.870 -0.019 0.000 1.077 190 L CA 1.346 56.177 54.840 -0.015 0.000 0.747 190 L CB -0.489 41.419 42.059 -0.253 0.000 0.896 190 L HN -0.092 nan 8.230 nan 0.000 0.432 191 V N -0.979 118.929 119.914 -0.010 0.000 2.343 191 V HA -0.289 3.844 4.120 0.022 0.000 0.247 191 V C 2.543 178.665 176.094 0.046 0.000 1.051 191 V CA 1.881 64.210 62.300 0.049 0.000 1.036 191 V CB -0.858 30.992 31.823 0.046 0.000 0.654 191 V HN 0.513 nan 8.190 nan 0.000 0.451 192 S N 0.087 115.793 115.700 0.010 0.000 2.353 192 S HA -0.234 4.250 4.470 0.022 0.000 0.222 192 S C 1.757 176.362 174.600 0.008 0.000 1.035 192 S CA 1.771 59.970 58.200 -0.001 0.000 1.025 192 S CB -0.465 62.719 63.200 -0.025 0.000 0.902 192 S HN 0.608 nan 8.310 nan 0.000 0.440 193 D N 1.190 121.607 120.400 0.028 0.000 2.178 193 D HA 0.026 4.679 4.640 0.022 0.000 0.202 193 D C 1.841 178.151 176.300 0.018 0.000 0.974 193 D CA 0.605 54.627 54.000 0.037 0.000 0.841 193 D CB -0.278 40.581 40.800 0.100 0.000 0.953 193 D HN 0.289 nan 8.370 nan 0.000 0.478 194 L N 0.486 121.727 121.223 0.030 0.000 2.109 194 L HA -0.084 4.270 4.340 0.022 0.000 0.207 194 L C 1.969 178.825 176.870 -0.024 0.000 1.086 194 L CA 0.660 55.527 54.840 0.044 0.000 0.760 194 L CB -0.205 41.961 42.059 0.179 0.000 0.910 194 L HN -0.044 nan 8.230 nan 0.000 0.437 195 N N 0.377 119.058 118.700 -0.032 0.000 2.188 195 N HA -0.121 4.632 4.740 0.022 0.000 0.184 195 N C 1.789 177.256 175.510 -0.071 0.000 1.018 195 N CA 1.411 54.404 53.050 -0.095 0.000 0.858 195 N CB -0.208 38.243 38.487 -0.059 0.000 0.989 195 N HN 0.272 nan 8.380 nan 0.000 0.426 196 A N 0.188 122.984 122.820 -0.039 0.000 2.067 196 A HA 0.101 4.434 4.320 0.022 0.000 0.219 196 A C 2.225 179.788 177.584 -0.035 0.000 1.158 196 A CA 1.486 53.504 52.037 -0.032 0.000 0.661 196 A CB -0.721 18.267 19.000 -0.019 0.000 0.801 196 A HN 0.340 nan 8.150 nan 0.000 0.452 197 G N -1.595 107.183 108.800 -0.038 0.000 2.494 197 G HA2 0.139 4.112 3.960 0.022 0.000 0.216 197 G HA3 0.139 4.112 3.960 0.022 0.000 0.216 197 G C 0.159 175.030 174.900 -0.049 0.000 1.140 197 G CA 0.898 45.977 45.100 -0.035 0.000 0.801 197 G HN 0.438 nan 8.290 nan 0.000 0.536 198 D N -0.966 119.389 120.400 -0.075 0.000 2.591 198 D HA 0.119 4.773 4.640 0.022 0.000 0.222 198 D C 1.142 177.372 176.300 -0.116 0.000 1.360 198 D CA -0.012 53.935 54.000 -0.088 0.000 0.967 198 D CB 1.198 41.941 40.800 -0.096 0.000 1.456 198 D HN 0.031 nan 8.370 nan 0.000 0.588 199 S N 1.176 116.824 115.700 -0.087 0.000 2.515 199 S HA -0.125 4.358 4.470 0.022 0.000 0.231 199 S C 1.595 176.135 174.600 -0.099 0.000 0.987 199 S CA 1.354 59.503 58.200 -0.086 0.000 0.936 199 S CB -0.362 62.804 63.200 -0.057 0.000 0.766 199 S HN 0.525 nan 8.310 nan 0.000 0.528 200 T N -0.928 113.562 114.554 -0.107 0.000 3.129 200 T HA 0.244 4.607 4.350 0.022 0.000 0.251 200 T C 1.609 176.211 174.700 -0.164 0.000 1.117 200 T CA -0.216 61.821 62.100 -0.104 0.000 1.034 200 T CB -0.197 68.628 68.868 -0.072 0.000 0.968 200 T HN 0.371 nan 8.240 nan 0.000 0.526 201 R N 0.682 121.012 120.500 -0.283 0.000 2.062 201 R HA 0.037 4.390 4.340 0.022 0.000 0.231 201 R C 0.684 176.678 176.300 -0.510 0.000 1.136 201 R CA 0.954 56.706 56.100 -0.578 0.000 0.948 201 R CB -0.219 29.501 30.300 -0.968 0.000 0.845 201 R HN 0.281 nan 8.270 nan 0.000 0.430 202 Q N -0.724 118.878 119.800 -0.331 0.000 2.453 202 Q HA -0.203 4.151 4.340 0.022 0.000 0.294 202 Q C -1.270 174.732 176.000 0.003 0.000 1.295 202 Q CA 0.916 56.643 55.803 -0.126 0.000 0.853 202 Q CB -2.055 26.647 28.738 -0.060 0.000 1.193 202 Q HN 0.313 nan 8.270 nan 0.000 0.461 203 Y N 0.416 120.713 120.300 -0.005 0.000 2.379 203 Y HA 0.407 4.971 4.550 0.023 0.000 0.337 203 Y C 1.159 177.059 175.900 0.000 0.000 1.238 203 Y CA -0.397 57.701 58.100 -0.003 0.000 1.405 203 Y CB 0.647 39.102 38.460 -0.009 0.000 1.310 203 Y HN -0.021 nan 8.280 nan 0.000 0.569 204 K N 1.034 121.544 120.400 0.183 0.000 2.375 204 K HA 0.756 5.090 4.320 0.022 0.000 0.249 204 K C -1.033 175.609 176.600 0.071 0.000 0.942 204 K CA -0.992 55.355 56.287 0.099 0.000 0.806 204 K CB 1.710 34.256 32.500 0.077 0.000 1.227 204 K HN 0.769 nan 8.250 nan 0.000 0.430 205 A N 2.025 124.880 122.820 0.058 0.000 2.524 205 A HA 0.348 4.681 4.320 0.022 0.000 0.250 205 A C 0.448 178.062 177.584 0.050 0.000 1.078 205 A CA 0.661 52.728 52.037 0.050 0.000 0.761 205 A CB 0.131 19.160 19.000 0.048 0.000 1.012 205 A HN 0.868 nan 8.150 nan 0.000 0.500 206 G N 0.949 109.775 108.800 0.044 0.000 3.075 206 G HA2 0.483 4.457 3.960 0.022 0.000 0.156 206 G HA3 0.483 4.457 3.960 0.022 0.000 0.156 206 G C 0.078 175.013 174.900 0.057 0.000 1.403 206 G CA -0.095 45.030 45.100 0.041 0.000 1.033 206 G HN 0.749 nan 8.290 nan 0.000 0.589 207 S N -0.239 115.490 115.700 0.050 0.000 2.554 207 S HA 0.459 4.942 4.470 0.022 0.000 0.278 207 S C -0.106 174.536 174.600 0.071 0.000 1.242 207 S CA -0.236 58.004 58.200 0.067 0.000 1.051 207 S CB 0.992 64.222 63.200 0.051 0.000 0.986 207 S HN 0.305 nan 8.310 nan 0.000 0.502 208 I N 3.511 124.155 120.570 0.123 0.000 2.297 208 I HA 0.301 4.484 4.170 0.022 0.000 0.291 208 I C -0.733 175.471 176.117 0.146 0.000 1.033 208 I CA -0.340 61.047 61.300 0.147 0.000 1.253 208 I CB 0.555 38.715 38.000 0.267 0.000 1.396 208 I HN 0.430 nan 8.210 nan 0.000 0.476 209 I N 6.272 126.874 120.570 0.053 0.000 2.315 209 I HA 0.164 4.348 4.170 0.022 0.000 0.291 209 I C -0.305 175.797 176.117 -0.025 0.000 1.006 209 I CA -0.075 61.226 61.300 0.002 0.000 1.265 209 I CB 0.804 38.779 38.000 -0.042 0.000 1.387 209 I HN 0.552 nan 8.210 nan 0.000 0.475 210 W N 7.207 128.264 121.300 -0.405 0.000 2.314 210 W HA 0.346 5.018 4.660 0.019 0.000 0.310 210 W C -0.828 175.435 176.519 -0.427 0.000 1.075 210 W CA -0.508 56.540 57.345 -0.495 0.000 1.253 210 W CB 1.371 30.274 29.460 -0.927 0.000 1.238 210 W HN 0.469 nan 8.180 nan 0.000 0.440 211 N N 4.587 123.108 118.700 -0.300 0.000 2.407 211 N HA 0.390 5.144 4.740 0.022 0.000 0.277 211 N C -1.208 174.219 175.510 -0.138 0.000 0.995 211 N CA -0.352 52.607 53.050 -0.152 0.000 0.903 211 N CB 2.357 40.753 38.487 -0.153 0.000 1.218 211 N HN 0.016 nan 8.380 nan 0.000 0.487 212 V N 0.543 120.469 119.914 0.020 0.000 2.531 212 V HA 0.463 4.597 4.120 0.022 0.000 0.301 212 V C 1.435 177.562 176.094 0.055 0.000 1.034 212 V CA -0.785 61.550 62.300 0.059 0.000 0.865 212 V CB 1.656 33.610 31.823 0.218 0.000 0.995 212 V HN 0.753 nan 8.190 nan 0.000 0.424 213 G N 2.584 111.399 108.800 0.026 0.000 2.453 213 G HA2 -0.107 3.866 3.960 0.022 0.000 0.215 213 G HA3 -0.107 3.866 3.960 0.022 0.000 0.215 213 G C 0.730 175.655 174.900 0.042 0.000 1.201 213 G CA 1.194 46.304 45.100 0.016 0.000 0.784 213 G HN 0.773 nan 8.290 nan 0.000 0.545 214 S N -0.354 115.396 115.700 0.083 0.000 2.669 214 S HA 0.525 5.008 4.470 0.022 0.000 0.315 214 S C -1.088 173.652 174.600 0.234 0.000 1.106 214 S CA -0.809 57.472 58.200 0.136 0.000 1.107 214 S CB 1.012 64.280 63.200 0.113 0.000 0.990 214 S HN 0.255 nan 8.310 nan 0.000 0.471 215 L N 7.037 128.355 121.223 0.158 0.000 2.257 215 L HA 0.652 5.006 4.340 0.022 0.000 0.290 215 L C -0.560 176.340 176.870 0.049 0.000 1.044 215 L CA 0.181 55.072 54.840 0.085 0.000 0.810 215 L CB 0.260 42.384 42.059 0.109 0.000 1.193 215 L HN 0.893 nan 8.230 nan 0.000 0.425 216 H N 2.651 121.727 119.070 0.009 0.000 2.895 216 H HA 0.811 5.380 4.556 0.022 0.000 0.373 216 H C -1.405 173.897 175.328 -0.042 0.000 1.174 216 H CA -1.319 54.698 56.048 -0.051 0.000 1.144 216 H CB 1.202 30.876 29.762 -0.148 0.000 1.793 216 H HN 0.223 nan 8.280 nan 0.000 0.551 217 V N 2.331 122.305 119.914 0.100 0.000 2.459 217 V HA 0.200 4.334 4.120 0.022 0.000 0.295 217 V C -0.630 175.542 176.094 0.131 0.000 1.029 217 V CA -0.804 61.582 62.300 0.143 0.000 0.874 217 V CB 0.471 32.419 31.823 0.208 0.000 0.985 217 V HN 0.675 nan 8.190 nan 0.000 0.438 218 Y N 2.081 122.447 120.300 0.110 0.000 2.314 218 Y HA 0.103 4.667 4.550 0.024 0.000 0.334 218 Y C 2.034 177.569 175.900 -0.608 0.000 1.266 218 Y CA 0.790 58.816 58.100 -0.124 0.000 1.391 218 Y CB 1.027 39.437 38.460 -0.084 0.000 1.306 218 Y HN 0.790 nan 8.280 nan 0.000 0.558 219 S N 1.414 116.648 115.700 -0.777 0.000 2.400 219 S HA -0.252 4.231 4.470 0.022 0.000 0.232 219 S C 1.707 175.796 174.600 -0.852 0.000 1.025 219 S CA 1.376 58.612 58.200 -1.606 0.000 0.993 219 S CB -0.504 62.176 63.200 -0.866 0.000 0.808 219 S HN 0.811 nan 8.310 nan 0.000 0.478 220 R N 0.275 120.485 120.500 -0.482 0.000 2.285 220 R HA 0.031 4.385 4.340 0.022 0.000 0.213 220 R C 1.040 177.160 176.300 -0.299 0.000 1.068 220 R CA 1.360 57.248 56.100 -0.353 0.000 1.004 220 R CB -0.627 29.432 30.300 -0.402 0.000 0.873 220 R HN 0.489 nan 8.270 nan 0.000 0.467 221 H N -0.918 118.080 119.070 -0.120 0.000 2.672 221 H HA 0.148 4.718 4.556 0.022 0.000 0.277 221 H C 0.704 175.907 175.328 -0.208 0.000 1.074 221 H CA -0.594 55.343 56.048 -0.186 0.000 1.173 221 H CB 0.229 29.868 29.762 -0.205 0.000 1.558 221 H HN 0.103 nan 8.280 nan 0.000 0.539 222 F N 1.231 121.094 119.950 -0.145 0.000 2.216 222 F HA -0.217 4.325 4.527 0.024 0.000 0.300 222 F C 2.354 177.930 175.800 -0.374 0.000 1.085 222 F CA 0.669 58.471 58.000 -0.329 0.000 1.326 222 F CB -1.123 37.596 39.000 -0.467 0.000 1.027 222 F HN 0.314 nan 8.300 nan 0.000 0.497 223 Y N -0.844 119.379 120.300 -0.128 0.000 2.315 223 Y HA -0.131 4.433 4.550 0.024 0.000 0.288 223 Y C 1.970 177.659 175.900 -0.351 0.000 1.154 223 Y CA 1.030 58.842 58.100 -0.480 0.000 1.229 223 Y CB -1.398 36.445 38.460 -1.029 0.000 0.980 223 Y HN 0.050 nan 8.280 nan 0.000 0.540 224 L N -0.100 120.515 121.223 -1.013 0.000 2.056 224 L HA -0.157 4.196 4.340 0.022 0.000 0.207 224 L C 2.492 179.049 176.870 -0.522 0.000 1.078 224 L CA 1.097 55.521 54.840 -0.693 0.000 0.749 224 L CB -0.562 41.086 42.059 -0.686 0.000 0.901 224 L HN 0.219 nan 8.230 nan 0.000 0.433 225 V N -0.407 119.120 119.914 -0.645 0.000 2.307 225 V HA -0.294 3.840 4.120 0.022 0.000 0.245 225 V C 2.145 178.189 176.094 -0.083 0.000 1.045 225 V CA 2.034 63.944 62.300 -0.650 0.000 1.024 225 V CB -0.550 30.965 31.823 -0.513 0.000 0.651 225 V HN 0.437 nan 8.190 nan 0.000 0.449 226 D N -0.581 119.809 120.400 -0.017 0.000 2.104 226 D HA -0.253 4.400 4.640 0.022 0.000 0.194 226 D C 2.195 178.716 176.300 0.369 0.000 0.994 226 D CA 1.670 55.816 54.000 0.244 0.000 0.830 226 D CB -0.258 40.794 40.800 0.421 0.000 0.959 226 D HN 0.567 nan 8.370 nan 0.000 0.452 227 H N -1.503 117.735 119.070 0.280 0.000 2.357 227 H HA -0.140 4.430 4.556 0.023 0.000 0.301 227 H C 1.965 177.437 175.328 0.240 0.000 1.082 227 H CA 1.620 57.851 56.048 0.305 0.000 1.342 227 H CB -0.532 29.424 29.762 0.323 0.000 1.389 227 H HN 0.381 nan 8.280 nan 0.000 0.511 228 W N 1.295 122.672 121.300 0.129 0.000 2.358 228 W HA -0.205 4.464 4.660 0.015 0.000 0.303 228 W C 2.647 179.237 176.519 0.117 0.000 1.208 228 W CA 1.586 59.018 57.345 0.144 0.000 1.274 228 W CB -0.902 28.731 29.460 0.288 0.000 1.138 228 W HN 0.330 nan 8.180 nan 0.000 0.515 229 W N 1.645 122.960 121.300 0.025 0.000 2.342 229 W HA -0.257 4.411 4.660 0.014 0.000 0.297 229 W C 1.758 178.119 176.519 -0.263 0.000 1.213 229 W CA 2.126 59.382 57.345 -0.149 0.000 1.251 229 W CB -0.233 29.253 29.460 0.043 0.000 1.136 229 W HN -0.034 nan 8.180 nan 0.000 0.526 230 K N -1.101 119.207 120.400 -0.154 0.000 2.076 230 K HA -0.091 4.243 4.320 0.022 0.000 0.204 230 K C 2.012 178.401 176.600 -0.352 0.000 1.051 230 K CA 2.011 58.156 56.287 -0.237 0.000 0.949 230 K CB -0.314 32.128 32.500 -0.097 0.000 0.726 230 K HN 0.165 nan 8.250 nan 0.000 0.443 231 T N -4.559 109.746 114.554 -0.415 0.000 2.987 231 T HA 0.229 4.592 4.350 0.022 0.000 0.248 231 T C 1.404 175.894 174.700 -0.351 0.000 0.997 231 T CA 0.557 62.437 62.100 -0.366 0.000 1.013 231 T CB 0.926 69.540 68.868 -0.424 0.000 1.077 231 T HN 0.279 nan 8.240 nan 0.000 0.483 232 G N 1.288 109.785 108.800 -0.505 0.000 2.157 232 G HA2 -0.187 3.787 3.960 0.022 0.000 0.239 232 G HA3 -0.187 3.787 3.960 0.022 0.000 0.239 232 G C -0.299 174.586 174.900 -0.025 0.000 0.982 232 G CA -0.005 44.779 45.100 -0.527 0.000 0.650 232 G HN 0.668 nan 8.290 nan 0.000 0.527 233 E N 0.710 120.995 120.200 0.141 0.000 2.227 233 E HA 0.465 4.828 4.350 0.022 0.000 0.282 233 E C 1.445 178.445 176.600 0.666 0.000 1.015 233 E CA 0.187 56.825 56.400 0.398 0.000 0.823 233 E CB 0.819 30.768 29.700 0.414 0.000 1.081 233 E HN 0.306 nan 8.360 nan 0.000 0.396 234 T N -0.343 114.595 114.554 0.639 0.000 3.129 234 T HA 0.010 4.373 4.350 0.022 0.000 0.251 234 T C 0.073 175.124 174.700 0.585 0.000 1.117 234 T CA 0.164 62.669 62.100 0.675 0.000 1.034 234 T CB -0.128 69.081 68.868 0.568 0.000 0.968 234 T HN 0.479 nan 8.240 nan 0.000 0.526 235 H N -0.201 119.075 119.070 0.343 0.000 3.038 235 H HA 0.599 5.169 4.556 0.022 0.000 0.362 235 H C -1.830 173.571 175.328 0.122 0.000 1.167 235 H CA -1.471 54.693 56.048 0.193 0.000 1.197 235 H CB 1.157 30.991 29.762 0.121 0.000 1.840 235 H HN 0.202 nan 8.280 nan 0.000 0.540 236 I N 1.268 121.455 120.570 -0.638 0.000 2.894 236 I HA 0.394 4.578 4.170 0.022 0.000 0.302 236 I C -0.021 175.772 176.117 -0.540 0.000 1.188 236 I CA -1.080 59.886 61.300 -0.556 0.000 1.014 236 I CB 1.916 39.659 38.000 -0.428 0.000 1.242 236 I HN 0.541 nan 8.210 nan 0.000 0.430 237 S N 1.885 117.428 115.700 -0.261 0.000 2.562 237 S HA 0.121 4.605 4.470 0.022 0.000 0.281 237 S C 1.126 175.722 174.600 -0.007 0.000 1.333 237 S CA -0.110 58.062 58.200 -0.047 0.000 1.052 237 S CB 0.633 63.841 63.200 0.013 0.000 0.884 237 S HN 0.735 nan 8.310 nan 0.000 0.506 238 K N 3.974 124.354 120.400 -0.033 0.000 2.209 238 K HA -0.037 4.297 4.320 0.022 0.000 0.204 238 K C 1.682 178.216 176.600 -0.109 0.000 1.048 238 K CA 1.721 57.851 56.287 -0.262 0.000 0.940 238 K CB -0.072 32.229 32.500 -0.332 0.000 0.729 238 K HN 0.701 nan 8.250 nan 0.000 0.451 239 K N -0.216 120.162 120.400 -0.037 0.000 2.116 239 K HA -0.049 4.285 4.320 0.022 0.000 0.203 239 K C 1.179 177.783 176.600 0.007 0.000 1.052 239 K CA 1.463 57.743 56.287 -0.013 0.000 0.952 239 K CB 0.027 32.525 32.500 -0.004 0.000 0.729 239 K HN 0.145 nan 8.250 nan 0.000 0.446 240 D N -0.262 120.148 120.400 0.016 0.000 2.347 240 D HA -0.081 4.572 4.640 0.022 0.000 0.215 240 D C -0.012 176.311 176.300 0.038 0.000 0.976 240 D CA 0.399 54.410 54.000 0.018 0.000 0.884 240 D CB -0.068 40.737 40.800 0.007 0.000 0.915 240 D HN 0.111 nan 8.370 nan 0.000 0.526 241 Y N 1.076 121.346 120.300 -0.051 0.000 2.425 241 Y HA 0.324 4.887 4.550 0.022 0.000 0.331 241 Y C -0.475 175.447 175.900 0.037 0.000 1.157 241 Y CA -0.523 57.581 58.100 0.006 0.000 1.372 241 Y CB 0.683 39.155 38.460 0.020 0.000 1.253 241 Y HN -0.258 nan 8.280 nan 0.000 0.536 242 V N 6.598 126.031 119.914 -0.802 0.000 2.623 242 V HA 0.925 5.058 4.120 0.022 0.000 0.304 242 V C -0.465 175.151 176.094 -0.796 0.000 1.054 242 V CA 0.438 62.338 62.300 -0.667 0.000 0.882 242 V CB 1.147 32.816 31.823 -0.256 0.000 1.002 242 V HN 1.287 nan 8.190 nan 0.000 0.424 243 G N 5.174 113.635 108.800 -0.565 0.000 2.341 243 G HA2 0.145 4.119 3.960 0.022 0.000 0.293 243 G HA3 0.145 4.119 3.960 0.022 0.000 0.293 243 G C -0.273 174.619 174.900 -0.014 0.000 1.298 243 G CA -0.037 44.936 45.100 -0.212 0.000 0.868 243 G HN 1.106 nan 8.290 nan 0.000 0.540 244 K N -1.270 119.132 120.400 0.004 0.000 2.426 244 K HA 0.179 4.512 4.320 0.022 0.000 0.193 244 K C 0.321 176.789 176.600 -0.221 0.000 1.028 244 K CA 0.685 56.879 56.287 -0.156 0.000 1.047 244 K CB 0.074 32.397 32.500 -0.294 0.000 0.821 244 K HN 0.343 nan 8.250 nan 0.000 0.513 245 Y N 2.086 122.608 120.300 0.370 0.000 2.645 245 Y HA 0.364 4.928 4.550 0.023 0.000 0.307 245 Y C 0.929 177.010 175.900 0.302 0.000 1.151 245 Y CA -0.625 57.667 58.100 0.320 0.000 1.291 245 Y CB -0.691 37.960 38.460 0.318 0.000 1.135 245 Y HN 0.197 nan 8.280 nan 0.000 0.523 246 A N 0.000 123.049 122.820 0.382 0.000 2.254 246 A HA 0.000 4.333 4.320 0.022 0.000 0.244 246 A CA 0.000 52.170 52.037 0.221 0.000 0.836 246 A CB 0.000 19.058 19.000 0.096 0.000 0.831 246 A HN 0.000 nan 8.150 nan 0.000 0.486