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 1b5e_1_B 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 Y 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 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 I N 1.846 122.414 120.570 -0.004 0.000 2.634 2 I HA 0.325 4.509 4.170 0.022 0.000 0.284 2 I C 0.814 176.931 176.117 -0.000 0.000 1.124 2 I CA 0.638 61.935 61.300 -0.004 0.000 1.417 2 I CB 1.520 39.521 38.000 0.001 0.000 1.396 2 I HN 0.793 nan 8.210 nan 0.000 0.571 3 S N 2.956 118.655 115.700 -0.002 0.000 2.572 3 S HA 0.052 4.535 4.470 0.022 0.000 0.279 3 S C -0.488 174.119 174.600 0.011 0.000 1.341 3 S CA -0.623 57.578 58.200 0.002 0.000 1.043 3 S CB -0.044 63.155 63.200 -0.002 0.000 0.887 3 S HN 0.495 nan 8.310 nan 0.000 0.516 4 D N 3.110 123.517 120.400 0.012 0.000 2.383 4 D HA 0.276 4.929 4.640 0.022 0.000 0.245 4 D C -0.251 176.065 176.300 0.026 0.000 1.263 4 D CA 0.387 54.398 54.000 0.019 0.000 0.936 4 D CB 0.478 41.288 40.800 0.016 0.000 1.053 4 D HN 0.198 nan 8.370 nan 0.000 0.507 5 S N 1.509 117.231 115.700 0.036 0.000 2.690 5 S HA 0.428 4.911 4.470 0.022 0.000 0.291 5 S C 0.567 175.206 174.600 0.066 0.000 1.138 5 S CA -0.906 57.326 58.200 0.054 0.000 1.013 5 S CB 1.114 64.354 63.200 0.067 0.000 1.053 5 S HN 0.378 nan 8.310 nan 0.000 0.539 6 M N 1.912 121.562 119.600 0.084 0.000 2.219 6 M HA 0.117 4.610 4.480 0.022 0.000 0.307 6 M C 0.814 177.174 176.300 0.100 0.000 1.116 6 M CA 0.173 55.520 55.300 0.078 0.000 1.181 6 M CB 0.127 32.765 32.600 0.064 0.000 1.410 6 M HN 0.833 nan 8.290 nan 0.000 0.454 7 T N -2.025 112.550 114.554 0.035 0.000 2.937 7 T HA 0.372 4.735 4.350 0.022 0.000 0.283 7 T C 0.906 175.525 174.700 -0.133 0.000 1.012 7 T CA -1.144 60.960 62.100 0.007 0.000 0.997 7 T CB 1.048 69.903 68.868 -0.022 0.000 1.136 7 T HN 0.381 nan 8.240 nan 0.000 0.551 8 V N 0.923 120.715 119.914 -0.202 0.000 2.490 8 V HA -0.114 4.020 4.120 0.022 0.000 0.250 8 V C 2.924 178.733 176.094 -0.475 0.000 1.061 8 V CA 1.790 63.806 62.300 -0.474 0.000 1.064 8 V CB -0.905 30.622 31.823 -0.494 0.000 0.670 8 V HN 0.850 nan 8.190 nan 0.000 0.461 9 E N 0.270 120.293 120.200 -0.294 0.000 2.077 9 E HA -0.222 4.142 4.350 0.022 0.000 0.193 9 E C 2.258 178.762 176.600 -0.159 0.000 0.989 9 E CA 1.445 57.720 56.400 -0.209 0.000 0.800 9 E CB -0.125 29.533 29.700 -0.070 0.000 0.746 9 E HN 0.724 nan 8.360 nan 0.000 0.452 10 E N 0.098 120.229 120.200 -0.114 0.000 2.106 10 E HA -0.121 4.242 4.350 0.022 0.000 0.192 10 E C 2.131 178.720 176.600 -0.019 0.000 0.984 10 E CA 0.353 56.738 56.400 -0.025 0.000 0.806 10 E CB 0.021 29.750 29.700 0.050 0.000 0.750 10 E HN 0.182 nan 8.360 nan 0.000 0.458 11 I N 1.366 121.791 120.570 -0.240 0.000 2.208 11 I HA -0.264 3.919 4.170 0.022 0.000 0.245 11 I C 2.304 178.219 176.117 -0.337 0.000 1.097 11 I CA 1.444 62.525 61.300 -0.366 0.000 1.363 11 I CB -0.858 36.630 38.000 -0.855 0.000 1.051 11 I HN 0.120 nan 8.210 nan 0.000 0.413 12 R N 0.094 120.286 120.500 -0.514 0.000 2.083 12 R HA -0.214 4.139 4.340 0.022 0.000 0.237 12 R C 2.251 178.422 176.300 -0.214 0.000 1.137 12 R CA 1.274 56.979 56.100 -0.659 0.000 0.951 12 R CB -0.666 28.836 30.300 -1.331 0.000 0.851 12 R HN 0.216 nan 8.270 nan 0.000 0.434 13 L N 0.346 121.570 121.223 0.001 0.000 2.012 13 L HA -0.197 4.156 4.340 0.022 0.000 0.210 13 L C 1.879 178.775 176.870 0.043 0.000 1.073 13 L CA 1.977 56.980 54.840 0.271 0.000 0.748 13 L CB -0.515 41.606 42.059 0.104 0.000 0.891 13 L HN 0.171 nan 8.230 nan 0.000 0.431 14 H N -1.340 117.746 119.070 0.027 0.000 2.421 14 H HA -0.082 4.477 4.556 0.006 0.000 0.298 14 H C 2.169 177.448 175.328 -0.082 0.000 1.087 14 H CA 1.796 57.822 56.048 -0.036 0.000 1.330 14 H CB -0.111 29.607 29.762 -0.072 0.000 1.388 14 H HN 0.297 nan 8.280 nan 0.000 0.526 15 L N -0.694 120.540 121.223 0.019 0.000 2.093 15 L HA -0.069 4.285 4.340 0.022 0.000 0.208 15 L C 2.728 179.526 176.870 -0.121 0.000 1.085 15 L CA 1.030 55.854 54.840 -0.027 0.000 0.755 15 L CB -0.487 41.604 42.059 0.054 0.000 0.904 15 L HN 0.398 nan 8.230 nan 0.000 0.435 16 G N -0.205 108.552 108.800 -0.071 0.000 2.408 16 G HA2 -0.206 3.767 3.960 0.022 0.000 0.217 16 G HA3 -0.206 3.767 3.960 0.022 0.000 0.217 16 G C 1.509 175.862 174.900 -0.913 0.000 1.150 16 G CA 0.236 45.107 45.100 -0.382 0.000 0.776 16 G HN 0.080 nan 8.290 nan 0.000 0.542 17 L N 1.404 122.277 121.223 -0.583 0.000 2.046 17 L HA 0.072 4.426 4.340 0.022 0.000 0.208 17 L C 3.253 179.903 176.870 -0.366 0.000 1.077 17 L CA 1.620 56.191 54.840 -0.449 0.000 0.747 17 L CB -1.237 40.715 42.059 -0.178 0.000 0.896 17 L HN 0.303 nan 8.230 nan 0.000 0.432 18 A N -1.028 121.622 122.820 -0.284 0.000 1.933 18 A HA -0.209 4.124 4.320 0.022 0.000 0.218 18 A C 2.269 179.612 177.584 -0.403 0.000 1.175 18 A CA 1.786 53.657 52.037 -0.277 0.000 0.628 18 A CB -0.731 18.154 19.000 -0.191 0.000 0.814 18 A HN 0.362 nan 8.150 nan 0.000 0.444 19 L N 0.112 121.070 121.223 -0.442 0.000 2.072 19 L HA -0.075 4.278 4.340 0.022 0.000 0.205 19 L C 2.311 178.912 176.870 -0.447 0.000 1.079 19 L CA 2.559 57.109 54.840 -0.484 0.000 0.752 19 L CB -0.567 41.207 42.059 -0.474 0.000 0.906 19 L HN 0.474 nan 8.230 nan 0.000 0.436 20 K N -0.287 119.807 120.400 -0.510 0.000 2.152 20 K HA -0.226 4.108 4.320 0.022 0.000 0.206 20 K C 1.482 177.913 176.600 -0.281 0.000 1.048 20 K CA 2.035 58.081 56.287 -0.401 0.000 0.933 20 K CB -0.098 32.106 32.500 -0.494 0.000 0.721 20 K HN 0.498 nan 8.250 nan 0.000 0.447 21 E N 0.034 120.041 120.200 -0.321 0.000 2.474 21 E HA 0.025 4.389 4.350 0.022 0.000 0.195 21 E C -0.586 175.789 176.600 -0.375 0.000 1.039 21 E CA -0.122 56.116 56.400 -0.271 0.000 0.881 21 E CB 0.475 30.043 29.700 -0.219 0.000 0.970 21 E HN 0.130 nan 8.360 nan 0.000 0.486 22 K N 1.228 121.278 120.400 -0.585 0.000 3.071 22 K HA -0.182 4.152 4.320 0.022 0.000 0.265 22 K C -0.723 175.198 176.600 -1.132 0.000 1.060 22 K CA 0.599 56.233 56.287 -1.089 0.000 0.767 22 K CB -1.171 31.032 32.500 -0.495 0.000 1.241 22 K HN 0.074 nan 8.250 nan 0.000 0.486 23 D N 0.779 120.676 120.400 -0.837 0.000 2.608 23 D HA 0.083 4.736 4.640 0.022 0.000 0.224 23 D C -0.635 175.423 176.300 -0.403 0.000 1.123 23 D CA -0.105 53.610 54.000 -0.476 0.000 1.030 23 D CB -0.171 40.453 40.800 -0.292 0.000 1.093 23 D HN 0.031 nan 8.370 nan 0.000 0.497 24 F N 0.817 120.739 119.950 -0.046 0.000 2.379 24 F HA 0.421 4.962 4.527 0.023 0.000 0.332 24 F C 0.632 176.430 175.800 -0.004 0.000 1.096 24 F CA -1.068 56.929 58.000 -0.006 0.000 1.105 24 F CB 1.336 40.355 39.000 0.033 0.000 1.189 24 F HN -0.169 nan 8.300 nan 0.000 0.515 25 V N 3.035 123.078 119.914 0.215 0.000 2.588 25 V HA 0.369 4.502 4.120 0.022 0.000 0.304 25 V C -0.586 175.545 176.094 0.061 0.000 1.042 25 V CA -1.046 61.308 62.300 0.090 0.000 0.877 25 V CB 2.005 33.845 31.823 0.028 0.000 0.996 25 V HN 0.482 nan 8.190 nan 0.000 0.425 26 V N 3.469 123.402 119.914 0.033 0.000 2.470 26 V HA 0.138 4.271 4.120 0.022 0.000 0.276 26 V C 0.330 176.409 176.094 -0.024 0.000 1.040 26 V CA -0.013 62.292 62.300 0.008 0.000 1.008 26 V CB 1.134 32.962 31.823 0.010 0.000 0.990 26 V HN 0.997 nan 8.190 nan 0.000 0.477 27 D N 3.535 123.917 120.400 -0.029 0.000 2.360 27 D HA 0.115 4.768 4.640 0.022 0.000 0.242 27 D C 1.409 177.705 176.300 -0.008 0.000 1.184 27 D CA -0.260 53.718 54.000 -0.036 0.000 0.930 27 D CB 0.890 41.707 40.800 0.029 0.000 1.161 27 D HN 0.648 nan 8.370 nan 0.000 0.447 28 K N -0.602 119.795 120.400 -0.004 0.000 2.360 28 K HA -0.127 4.206 4.320 0.022 0.000 0.201 28 K C 1.195 177.807 176.600 0.020 0.000 1.046 28 K CA 1.478 57.769 56.287 0.007 0.000 0.945 28 K CB -0.419 32.086 32.500 0.008 0.000 0.750 28 K HN 0.431 nan 8.250 nan 0.000 0.464 29 T N -3.535 111.038 114.554 0.032 0.000 3.107 29 T HA 0.294 4.657 4.350 0.022 0.000 0.249 29 T C 1.392 176.095 174.700 0.006 0.000 1.096 29 T CA 0.116 62.227 62.100 0.019 0.000 1.012 29 T CB 0.297 69.173 68.868 0.013 0.000 0.977 29 T HN 0.488 nan 8.240 nan 0.000 0.527 30 G N 0.270 109.074 108.800 0.006 0.000 2.175 30 G HA2 -0.228 3.745 3.960 0.022 0.000 0.244 30 G HA3 -0.228 3.745 3.960 0.022 0.000 0.244 30 G C 0.100 174.990 174.900 -0.016 0.000 0.982 30 G CA -0.005 45.092 45.100 -0.006 0.000 0.641 30 G HN 0.733 nan 8.290 nan 0.000 0.527 31 V N 1.026 120.935 119.914 -0.009 0.000 2.863 31 V HA 0.573 4.706 4.120 0.022 0.000 0.307 31 V C 0.830 176.902 176.094 -0.036 0.000 1.061 31 V CA -0.654 61.625 62.300 -0.035 0.000 1.024 31 V CB 1.318 33.126 31.823 -0.024 0.000 1.049 31 V HN 0.295 nan 8.190 nan 0.000 0.471 32 K N 2.561 122.906 120.400 -0.092 0.000 2.237 32 K HA 0.445 4.778 4.320 0.022 0.000 0.270 32 K C -0.196 176.420 176.600 0.027 0.000 1.015 32 K CA -0.069 56.190 56.287 -0.047 0.000 0.949 32 K CB 1.026 33.420 32.500 -0.178 0.000 0.976 32 K HN 0.898 nan 8.250 nan 0.000 0.472 33 T N -1.007 113.645 114.554 0.164 0.000 2.906 33 T HA 0.623 4.986 4.350 0.022 0.000 0.295 33 T C -0.064 174.868 174.700 0.388 0.000 1.075 33 T CA -1.076 61.159 62.100 0.225 0.000 1.005 33 T CB 0.817 69.632 68.868 -0.088 0.000 1.136 33 T HN 0.556 nan 8.240 nan 0.000 0.498 34 I N -1.087 119.701 120.570 0.363 0.000 2.707 34 I HA 0.880 5.063 4.170 0.022 0.000 0.309 34 I C -0.380 175.797 176.117 0.100 0.000 1.001 34 I CA -0.908 60.477 61.300 0.143 0.000 1.129 34 I CB 1.849 39.827 38.000 -0.036 0.000 1.308 34 I HN 0.954 nan 8.210 nan 0.000 0.466 35 E N 4.198 124.422 120.200 0.039 0.000 2.354 35 E HA 0.510 4.873 4.350 0.022 0.000 0.283 35 E C -1.955 174.652 176.600 0.011 0.000 0.938 35 E CA -0.691 55.741 56.400 0.053 0.000 0.777 35 E CB 2.579 32.312 29.700 0.054 0.000 1.222 35 E HN 0.732 nan 8.360 nan 0.000 0.423 36 I N 4.620 125.199 120.570 0.014 0.000 2.378 36 I HA 0.356 4.539 4.170 0.022 0.000 0.291 36 I C -0.187 175.938 176.117 0.014 0.000 0.992 36 I CA -0.986 60.309 61.300 -0.009 0.000 1.154 36 I CB 1.219 39.197 38.000 -0.036 0.000 1.315 36 I HN 0.421 nan 8.210 nan 0.000 0.448 37 I N 4.761 125.329 120.570 -0.002 0.000 2.353 37 I HA 0.274 4.457 4.170 0.022 0.000 0.293 37 I C 1.180 177.297 176.117 -0.000 0.000 0.992 37 I CA -0.076 61.226 61.300 0.004 0.000 1.268 37 I CB 0.838 38.832 38.000 -0.010 0.000 1.387 37 I HN 0.920 nan 8.210 nan 0.000 0.478 38 G N 4.986 113.793 108.800 0.011 0.000 2.273 38 G HA2 -0.167 3.806 3.960 0.022 0.000 0.280 38 G HA3 -0.167 3.806 3.960 0.022 0.000 0.280 38 G C 0.501 175.415 174.900 0.024 0.000 1.047 38 G CA 0.224 45.328 45.100 0.007 0.000 0.869 38 G HN 1.043 nan 8.290 nan 0.000 0.502 39 A N -0.358 122.502 122.820 0.066 0.000 2.488 39 A HA 0.679 5.012 4.320 0.022 0.000 0.249 39 A C 0.793 178.487 177.584 0.182 0.000 1.083 39 A CA 1.043 53.160 52.037 0.133 0.000 0.768 39 A CB 0.790 19.919 19.000 0.215 0.000 1.017 39 A HN 1.677 nan 8.150 nan 0.000 0.496 40 S N 1.962 117.780 115.700 0.197 0.000 2.672 40 S HA 0.766 5.250 4.470 0.022 0.000 0.291 40 S C -0.962 173.804 174.600 0.277 0.000 1.145 40 S CA -0.603 57.690 58.200 0.155 0.000 1.013 40 S CB 0.123 63.355 63.200 0.053 0.000 1.017 40 S HN 1.268 nan 8.310 nan 0.000 0.487 41 F N 1.790 121.781 119.950 0.068 0.000 2.654 41 F HA 0.730 5.267 4.527 0.016 0.000 0.308 41 F C -1.197 174.654 175.800 0.085 0.000 1.108 41 F CA -1.323 56.697 58.000 0.034 0.000 0.957 41 F CB 0.589 39.567 39.000 -0.037 0.000 1.309 41 F HN 0.162 nan 8.300 nan 0.000 0.446 42 V N 2.429 122.455 119.914 0.186 0.000 2.508 42 V HA 0.468 4.601 4.120 0.022 0.000 0.281 42 V C 0.711 176.916 176.094 0.185 0.000 1.041 42 V CA -0.125 62.246 62.300 0.119 0.000 1.016 42 V CB 0.717 32.598 31.823 0.097 0.000 0.984 42 V HN 1.039 nan 8.190 nan 0.000 0.478 43 A N 4.146 127.048 122.820 0.137 0.000 2.906 43 A HA 0.244 4.577 4.320 0.022 0.000 0.289 43 A C 0.975 178.601 177.584 0.070 0.000 1.675 43 A CA -0.248 51.882 52.037 0.154 0.000 1.372 43 A CB -0.482 18.647 19.000 0.214 0.000 1.091 43 A HN 0.937 nan 8.150 nan 0.000 0.579 44 D N 0.744 121.156 120.400 0.019 0.000 2.340 44 D HA 0.052 4.705 4.640 0.022 0.000 0.217 44 D C 0.097 176.339 176.300 -0.096 0.000 1.081 44 D CA 0.329 54.322 54.000 -0.010 0.000 0.842 44 D CB 0.312 41.116 40.800 0.006 0.000 0.934 44 D HN 0.616 nan 8.370 nan 0.000 0.511 45 E N 0.025 120.095 120.200 -0.216 0.000 2.383 45 E HA 0.252 4.615 4.350 0.022 0.000 0.275 45 E C -2.287 174.040 176.600 -0.454 0.000 0.918 45 E CA -1.914 54.309 56.400 -0.294 0.000 0.764 45 E CB 2.750 32.197 29.700 -0.423 0.000 1.252 45 E HN -0.164 nan 8.360 nan 0.000 0.449 46 P HA 0.083 nan 4.420 nan 0.000 0.255 46 P C -0.638 176.722 177.300 0.100 0.000 1.248 46 P CA 0.437 63.336 63.100 -0.336 0.000 0.807 46 P CB -0.098 31.668 31.700 0.110 0.000 1.150 47 F N -3.312 116.648 119.950 0.018 0.000 2.693 47 F HA 0.474 5.018 4.527 0.028 0.000 0.309 47 F C 0.295 176.035 175.800 -0.099 0.000 1.129 47 F CA -1.343 56.730 58.000 0.121 0.000 0.948 47 F CB -0.106 38.921 39.000 0.045 0.000 1.315 47 F HN -0.398 nan 8.300 nan 0.000 0.447 48 I N -0.389 119.972 120.570 -0.348 0.000 2.962 48 I HA 0.274 4.457 4.170 0.022 0.000 0.246 48 I C -0.523 175.053 176.117 -0.901 0.000 1.091 48 I CA 0.362 61.147 61.300 -0.858 0.000 1.469 48 I CB 0.219 37.666 38.000 -0.922 0.000 1.324 48 I HN 0.339 nan 8.210 nan 0.000 0.461 49 F N 0.318 120.241 119.950 -0.045 0.000 2.593 49 F HA 0.703 5.243 4.527 0.022 0.000 0.320 49 F C 0.584 176.488 175.800 0.174 0.000 1.060 49 F CA -0.820 57.219 58.000 0.064 0.000 0.940 49 F CB 1.409 40.360 39.000 -0.081 0.000 1.268 49 F HN 0.198 nan 8.300 nan 0.000 0.475 50 G N 0.349 109.397 108.800 0.413 0.000 2.631 50 G HA2 0.439 4.412 3.960 0.022 0.000 0.504 50 G HA3 0.439 4.412 3.960 0.022 0.000 0.504 50 G C -1.568 173.315 174.900 -0.030 0.000 1.306 50 G CA -0.620 44.642 45.100 0.271 0.000 0.897 50 G HN 1.202 nan 8.290 nan 0.000 0.520 51 A N -0.716 121.937 122.820 -0.278 0.000 2.303 51 A HA 0.795 5.128 4.320 0.022 0.000 0.317 51 A C 0.387 177.824 177.584 -0.245 0.000 1.149 51 A CA -0.502 51.249 52.037 -0.475 0.000 0.822 51 A CB 0.886 19.489 19.000 -0.661 0.000 1.131 51 A HN 1.305 nan 8.150 nan 0.000 0.493 52 L N 2.389 123.441 121.223 -0.286 0.000 2.385 52 L HA 0.159 4.512 4.340 0.022 0.000 0.281 52 L C 0.727 177.572 176.870 -0.042 0.000 1.106 52 L CA 0.039 54.809 54.840 -0.117 0.000 0.856 52 L CB 0.175 42.159 42.059 -0.126 0.000 1.186 52 L HN 0.833 nan 8.230 nan 0.000 0.453 53 N N 2.748 121.466 118.700 0.031 0.000 2.767 53 N HA 0.037 4.790 4.740 0.022 0.000 0.238 53 N C 0.282 175.847 175.510 0.092 0.000 1.083 53 N CA -0.549 52.537 53.050 0.059 0.000 0.964 53 N CB 0.586 39.123 38.487 0.084 0.000 1.252 53 N HN 0.576 nan 8.380 nan 0.000 0.512 54 D N 1.450 121.886 120.400 0.059 0.000 2.178 54 D HA -0.220 4.434 4.640 0.022 0.000 0.201 54 D C 1.526 177.850 176.300 0.040 0.000 0.980 54 D CA 0.903 54.938 54.000 0.058 0.000 0.842 54 D CB 0.248 41.077 40.800 0.048 0.000 0.948 54 D HN 0.704 nan 8.370 nan 0.000 0.472 55 E N 0.492 120.718 120.200 0.042 0.000 2.077 55 E HA -0.218 4.146 4.350 0.022 0.000 0.193 55 E C 2.076 178.677 176.600 0.002 0.000 0.989 55 E CA 0.760 57.175 56.400 0.024 0.000 0.800 55 E CB -0.289 29.433 29.700 0.035 0.000 0.746 55 E HN 0.329 nan 8.360 nan 0.000 0.452 56 Y N 1.212 121.500 120.300 -0.021 0.000 2.163 56 Y HA -0.117 4.446 4.550 0.021 0.000 0.288 56 Y C 2.304 178.189 175.900 -0.025 0.000 1.136 56 Y CA 1.638 59.717 58.100 -0.036 0.000 1.147 56 Y CB -0.412 38.017 38.460 -0.051 0.000 0.987 56 Y HN -0.018 nan 8.280 nan 0.000 0.509 57 I N 0.178 120.636 120.570 -0.187 0.000 2.264 57 I HA -0.327 3.857 4.170 0.022 0.000 0.248 57 I C 2.382 178.376 176.117 -0.205 0.000 1.111 57 I CA 1.785 62.986 61.300 -0.164 0.000 1.382 57 I CB -0.362 37.668 38.000 0.050 0.000 1.060 57 I HN 0.264 nan 8.210 nan 0.000 0.418 58 Q N 1.154 120.867 119.800 -0.145 0.000 2.167 58 Q HA -0.145 4.208 4.340 0.022 0.000 0.202 58 Q C 2.120 178.015 176.000 -0.175 0.000 0.970 58 Q CA 1.563 57.297 55.803 -0.115 0.000 0.855 58 Q CB -0.076 28.631 28.738 -0.051 0.000 0.911 58 Q HN 0.360 nan 8.270 nan 0.000 0.438 59 R N -0.341 120.001 120.500 -0.263 0.000 2.090 59 R HA -0.051 4.303 4.340 0.022 0.000 0.228 59 R C 2.195 178.287 176.300 -0.347 0.000 1.110 59 R CA 1.330 57.266 56.100 -0.274 0.000 0.973 59 R CB -0.140 29.987 30.300 -0.289 0.000 0.869 59 R HN 0.371 nan 8.270 nan 0.000 0.440 60 E N 0.709 120.584 120.200 -0.541 0.000 2.106 60 E HA -0.169 4.194 4.350 0.022 0.000 0.192 60 E C 1.854 178.100 176.600 -0.591 0.000 0.984 60 E CA 0.589 56.646 56.400 -0.571 0.000 0.806 60 E CB 0.088 29.410 29.700 -0.631 0.000 0.750 60 E HN 0.100 nan 8.360 nan 0.000 0.458 61 L N 1.418 122.425 121.223 -0.360 0.000 2.017 61 L HA -0.193 4.160 4.340 0.022 0.000 0.208 61 L C 2.029 178.868 176.870 -0.051 0.000 1.073 61 L CA 1.824 56.560 54.840 -0.175 0.000 0.745 61 L CB -0.323 41.648 42.059 -0.146 0.000 0.894 61 L HN 0.020 nan 8.230 nan 0.000 0.432 62 E N -0.761 119.405 120.200 -0.056 0.000 2.085 62 E HA -0.290 4.073 4.350 0.022 0.000 0.194 62 E C 1.848 178.510 176.600 0.103 0.000 0.994 62 E CA 1.625 58.036 56.400 0.018 0.000 0.801 62 E CB -0.716 28.980 29.700 -0.008 0.000 0.743 62 E HN 0.748 nan 8.360 nan 0.000 0.453 63 W N 0.862 122.060 121.300 -0.171 0.000 2.358 63 W HA -0.230 4.442 4.660 0.021 0.000 0.303 63 W C 1.921 178.457 176.519 0.028 0.000 1.208 63 W CA 1.327 58.589 57.345 -0.139 0.000 1.274 63 W CB -0.642 28.640 29.460 -0.296 0.000 1.138 63 W HN 0.065 nan 8.180 nan 0.000 0.515 64 Y N 0.832 121.092 120.300 -0.067 0.000 2.181 64 Y HA -0.183 4.380 4.550 0.021 0.000 0.288 64 Y C 2.316 178.288 175.900 0.119 0.000 1.146 64 Y CA 1.661 59.631 58.100 -0.218 0.000 1.164 64 Y CB -1.384 36.864 38.460 -0.353 0.000 0.982 64 Y HN 0.014 nan 8.280 nan 0.000 0.515 65 K N -0.014 120.616 120.400 0.383 0.000 2.209 65 K HA -0.126 4.207 4.320 0.022 0.000 0.204 65 K C 2.237 178.916 176.600 0.133 0.000 1.048 65 K CA 1.419 57.877 56.287 0.284 0.000 0.940 65 K CB -0.211 32.362 32.500 0.121 0.000 0.729 65 K HN 0.314 nan 8.250 nan 0.000 0.451 66 S N 0.587 116.348 115.700 0.102 0.000 2.461 66 S HA -0.063 4.420 4.470 0.022 0.000 0.228 66 S C 0.644 175.277 174.600 0.055 0.000 1.005 66 S CA 0.553 58.792 58.200 0.064 0.000 0.942 66 S CB -0.112 63.141 63.200 0.087 0.000 0.776 66 S HN 0.240 nan 8.310 nan 0.000 0.514 67 K N 0.335 120.756 120.400 0.034 0.000 3.349 67 K HA -0.151 4.182 4.320 0.022 0.000 0.310 67 K C 0.068 176.670 176.600 0.003 0.000 1.267 67 K CA 0.793 57.116 56.287 0.061 0.000 0.920 67 K CB -2.433 30.168 32.500 0.168 0.000 1.240 67 K HN 0.489 nan 8.250 nan 0.000 0.453 68 S N 0.649 116.278 115.700 -0.119 0.000 2.549 68 S HA 0.265 4.748 4.470 0.022 0.000 0.279 68 S C 0.991 175.469 174.600 -0.203 0.000 1.321 68 S CA -0.545 57.647 58.200 -0.013 0.000 1.054 68 S CB 0.557 63.862 63.200 0.175 0.000 0.899 68 S HN 0.314 nan 8.310 nan 0.000 0.497 69 L N 4.527 125.645 121.223 -0.175 0.000 2.653 69 L HA 0.315 4.668 4.340 0.022 0.000 0.232 69 L C -0.792 175.759 176.870 -0.531 0.000 1.169 69 L CA -0.051 54.513 54.840 -0.460 0.000 0.951 69 L CB -0.302 41.352 42.059 -0.675 0.000 1.181 69 L HN 0.531 nan 8.230 nan 0.000 0.460 70 F N -1.378 118.648 119.950 0.126 0.000 2.482 70 F HA 0.199 4.740 4.527 0.022 0.000 0.331 70 F C 1.154 177.082 175.800 0.213 0.000 1.115 70 F CA -0.827 57.258 58.000 0.142 0.000 0.955 70 F CB 1.484 40.528 39.000 0.074 0.000 1.136 70 F HN -0.266 nan 8.300 nan 0.000 0.452 71 V N 0.383 120.389 119.914 0.152 0.000 2.667 71 V HA -0.145 3.988 4.120 0.022 0.000 0.252 71 V C 2.037 177.999 176.094 -0.220 0.000 1.065 71 V CA 1.610 63.791 62.300 -0.197 0.000 1.083 71 V CB -0.664 31.070 31.823 -0.148 0.000 0.692 71 V HN 0.878 nan 8.190 nan 0.000 0.468 72 K N 0.327 120.721 120.400 -0.011 0.000 2.280 72 K HA -0.188 4.146 4.320 0.022 0.000 0.202 72 K C 1.538 178.109 176.600 -0.049 0.000 1.047 72 K CA 1.601 57.870 56.287 -0.031 0.000 0.942 72 K CB -0.221 32.293 32.500 0.022 0.000 0.739 72 K HN 0.505 nan 8.250 nan 0.000 0.457 73 D N 0.708 121.125 120.400 0.027 0.000 2.363 73 D HA -0.007 4.646 4.640 0.022 0.000 0.226 73 D C 0.247 176.524 176.300 -0.038 0.000 1.020 73 D CA 0.419 54.471 54.000 0.087 0.000 0.892 73 D CB 0.027 41.007 40.800 0.300 0.000 0.900 73 D HN 0.267 nan 8.370 nan 0.000 0.531 74 I N 2.424 122.719 120.570 -0.458 0.000 2.598 74 I HA -0.000 4.183 4.170 0.022 0.000 0.284 74 I C -1.977 173.994 176.117 -0.242 0.000 1.140 74 I CA -1.483 59.474 61.300 -0.572 0.000 1.420 74 I CB 0.349 37.833 38.000 -0.859 0.000 1.387 74 I HN -0.336 nan 8.210 nan 0.000 0.553 75 P HA 0.056 nan 4.420 nan 0.000 0.264 75 P C 0.463 177.708 177.300 -0.091 0.000 1.183 75 P CA 0.769 63.815 63.100 -0.090 0.000 0.763 75 P CB 0.467 32.124 31.700 -0.072 0.000 0.807 76 G N 2.471 111.235 108.800 -0.061 0.000 2.593 76 G HA2 -0.241 3.732 3.960 0.022 0.000 0.237 76 G HA3 -0.241 3.732 3.960 0.022 0.000 0.237 76 G C -0.485 174.384 174.900 -0.051 0.000 1.312 76 G CA -0.425 44.648 45.100 -0.046 0.000 0.896 76 G HN 0.674 nan 8.290 nan 0.000 0.574 77 E N 0.354 120.533 120.200 -0.034 0.000 2.299 77 E HA 0.454 4.817 4.350 0.022 0.000 0.272 77 E C 0.469 177.045 176.600 -0.039 0.000 1.043 77 E CA 0.220 56.600 56.400 -0.032 0.000 0.895 77 E CB 0.160 29.849 29.700 -0.019 0.000 1.011 77 E HN 0.485 nan 8.360 nan 0.000 0.432 78 T N 7.472 121.992 114.554 -0.057 0.000 2.867 78 T HA 0.109 4.472 4.350 0.022 0.000 0.297 78 T C -2.248 172.448 174.700 -0.006 0.000 0.989 78 T CA -0.994 61.064 62.100 -0.069 0.000 1.159 78 T CB 0.490 69.302 68.868 -0.094 0.000 0.928 78 T HN 0.444 nan 8.240 nan 0.000 0.538 79 P HA 0.068 nan 4.420 nan 0.000 0.266 79 P C 0.776 178.087 177.300 0.018 0.000 1.195 79 P CA -0.335 62.775 63.100 0.017 0.000 0.768 79 P CB 0.558 32.275 31.700 0.028 0.000 0.838 80 K N 3.641 124.021 120.400 -0.034 0.000 2.283 80 K HA -0.118 4.216 4.320 0.022 0.000 0.202 80 K C 1.554 178.131 176.600 -0.038 0.000 1.048 80 K CA 1.446 57.718 56.287 -0.025 0.000 0.948 80 K CB -0.772 31.706 32.500 -0.038 0.000 0.742 80 K HN 0.506 nan 8.250 nan 0.000 0.458 81 I N -2.534 117.976 120.570 -0.100 0.000 2.361 81 I HA -0.099 4.085 4.170 0.022 0.000 0.251 81 I C 1.633 177.634 176.117 -0.194 0.000 1.133 81 I CA 1.020 62.212 61.300 -0.180 0.000 1.413 81 I CB -0.398 37.428 38.000 -0.291 0.000 1.073 81 I HN 0.131 nan 8.210 nan 0.000 0.424 82 W N 1.147 122.404 121.300 -0.071 0.000 2.523 82 W HA 0.026 4.699 4.660 0.022 0.000 0.278 82 W C 2.766 179.254 176.519 -0.052 0.000 1.236 82 W CA 0.430 57.733 57.345 -0.070 0.000 1.306 82 W CB -0.033 29.328 29.460 -0.166 0.000 1.101 82 W HN 0.133 nan 8.180 nan 0.000 0.577 83 Q N 0.367 120.266 119.800 0.166 0.000 2.084 83 Q HA -0.276 4.077 4.340 0.022 0.000 0.202 83 Q C 2.335 178.380 176.000 0.075 0.000 0.978 83 Q CA 2.008 57.869 55.803 0.097 0.000 0.844 83 Q CB -0.313 28.454 28.738 0.048 0.000 0.898 83 Q HN 0.442 nan 8.270 nan 0.000 0.426 84 Q N -0.886 118.939 119.800 0.042 0.000 2.436 84 Q HA -0.034 4.319 4.340 0.022 0.000 0.209 84 Q C 1.446 177.471 176.000 0.040 0.000 0.965 84 Q CA 0.927 56.744 55.803 0.024 0.000 0.910 84 Q CB 0.214 28.947 28.738 -0.009 0.000 0.980 84 Q HN 0.165 nan 8.270 nan 0.000 0.491 85 V N 0.615 120.569 119.914 0.066 0.000 3.590 85 V HA 0.253 4.386 4.120 0.022 0.000 0.265 85 V C 1.003 177.178 176.094 0.135 0.000 1.239 85 V CA 0.519 62.875 62.300 0.092 0.000 1.117 85 V CB 0.380 32.241 31.823 0.064 0.000 0.818 85 V HN 0.460 nan 8.190 nan 0.000 0.451 86 A N 0.589 123.493 122.820 0.139 0.000 2.332 86 A HA 0.573 4.906 4.320 0.022 0.000 0.258 86 A C 0.877 178.506 177.584 0.075 0.000 1.087 86 A CA 0.446 52.557 52.037 0.123 0.000 0.802 86 A CB 0.453 19.527 19.000 0.125 0.000 1.042 86 A HN 0.503 nan 8.150 nan 0.000 0.489 87 S N 0.183 115.913 115.700 0.049 0.000 2.633 87 S HA 0.174 4.657 4.470 0.022 0.000 0.257 87 S C 1.325 175.954 174.600 0.049 0.000 1.265 87 S CA 0.242 58.462 58.200 0.033 0.000 0.980 87 S CB 0.278 63.483 63.200 0.007 0.000 1.017 87 S HN 1.563 nan 8.310 nan 0.000 0.577 88 S N 0.042 115.767 115.700 0.041 0.000 2.447 88 S HA -0.023 4.460 4.470 0.022 0.000 0.233 88 S C 1.113 175.751 174.600 0.064 0.000 1.006 88 S CA 0.717 58.944 58.200 0.044 0.000 0.957 88 S CB -0.569 62.650 63.200 0.032 0.000 0.773 88 S HN 0.762 nan 8.310 nan 0.000 0.507 89 K N 0.589 121.044 120.400 0.092 0.000 2.372 89 K HA 0.366 4.699 4.320 0.022 0.000 0.200 89 K C 0.998 177.737 176.600 0.232 0.000 1.022 89 K CA 0.304 56.680 56.287 0.147 0.000 1.125 89 K CB 0.386 33.000 32.500 0.189 0.000 0.855 89 K HN 0.448 nan 8.250 nan 0.000 0.524 90 G N 2.088 110.989 108.800 0.168 0.000 2.132 90 G HA2 -0.291 3.683 3.960 0.022 0.000 0.234 90 G HA3 -0.291 3.683 3.960 0.022 0.000 0.234 90 G C -0.279 174.705 174.900 0.141 0.000 0.989 90 G CA 0.013 45.225 45.100 0.187 0.000 0.676 90 G HN 0.401 nan 8.290 nan 0.000 0.522 91 E N -0.042 120.145 120.200 -0.021 0.000 2.242 91 E HA 0.644 5.007 4.350 0.022 0.000 0.275 91 E C 0.580 177.072 176.600 -0.181 0.000 1.002 91 E CA -0.701 55.471 56.400 -0.379 0.000 0.841 91 E CB 0.721 30.132 29.700 -0.482 0.000 1.109 91 E HN 0.584 nan 8.360 nan 0.000 0.394 92 I N 0.467 120.908 120.570 -0.216 0.000 3.457 92 I HA 0.445 4.628 4.170 0.022 0.000 0.307 92 I C 0.221 176.238 176.117 -0.166 0.000 1.138 92 I CA -0.727 60.545 61.300 -0.045 0.000 0.974 92 I CB 1.001 39.116 38.000 0.193 0.000 1.324 92 I HN 0.335 nan 8.210 nan 0.000 0.485 93 N N -0.277 118.389 118.700 -0.058 0.000 2.510 93 N HA 0.089 4.842 4.740 0.022 0.000 0.186 93 N C 0.435 175.891 175.510 -0.091 0.000 1.051 93 N CA 0.552 53.510 53.050 -0.153 0.000 0.877 93 N CB 0.265 38.723 38.487 -0.048 0.000 1.183 93 N HN 0.615 nan 8.380 nan 0.000 0.443 94 S N 1.730 117.494 115.700 0.106 0.000 2.994 94 S HA 0.102 4.585 4.470 0.022 0.000 0.247 94 S C 0.167 174.716 174.600 -0.086 0.000 1.323 94 S CA -0.426 57.887 58.200 0.189 0.000 1.246 94 S CB -0.761 62.657 63.200 0.364 0.000 0.994 94 S HN 0.196 nan 8.310 nan 0.000 0.484 95 N N 1.482 119.995 118.700 -0.312 0.000 2.402 95 N HA 0.055 4.808 4.740 0.022 0.000 0.252 95 N C 0.201 175.446 175.510 -0.442 0.000 1.118 95 N CA -0.145 52.504 53.050 -0.668 0.000 0.945 95 N CB 0.229 38.200 38.487 -0.861 0.000 1.147 95 N HN 0.199 nan 8.380 nan 0.000 0.495 96 Y N 2.212 121.801 120.300 -1.185 0.000 2.439 96 Y HA 0.063 4.626 4.550 0.022 0.000 0.292 96 Y C 2.202 177.492 175.900 -1.015 0.000 1.130 96 Y CA 0.621 58.048 58.100 -1.123 0.000 1.254 96 Y CB -0.748 36.760 38.460 -1.586 0.000 1.000 96 Y HN 0.609 nan 8.280 nan 0.000 0.554 97 G N -1.030 107.259 108.800 -0.852 0.000 2.402 97 G HA2 -0.297 3.676 3.960 0.022 0.000 0.216 97 G HA3 -0.297 3.676 3.960 0.022 0.000 0.216 97 G C 1.630 176.473 174.900 -0.096 0.000 1.162 97 G CA 0.588 45.504 45.100 -0.306 0.000 0.777 97 G HN 0.549 nan 8.290 nan 0.000 0.539 98 W N 1.859 122.999 121.300 -0.267 0.000 2.338 98 W HA -0.022 4.651 4.660 0.021 0.000 0.304 98 W C 2.707 179.101 176.519 -0.208 0.000 1.212 98 W CA 2.346 59.581 57.345 -0.185 0.000 1.264 98 W CB -0.094 29.229 29.460 -0.230 0.000 1.142 98 W HN 0.252 nan 8.180 nan 0.000 0.512 99 A N 0.763 123.529 122.820 -0.090 0.000 1.908 99 A HA -0.188 4.146 4.320 0.022 0.000 0.218 99 A C 2.022 179.264 177.584 -0.569 0.000 1.181 99 A CA 2.296 54.130 52.037 -0.338 0.000 0.627 99 A CB -1.241 17.515 19.000 -0.406 0.000 0.818 99 A HN 0.656 nan 8.150 nan 0.000 0.445 100 I N -7.291 112.922 120.570 -0.595 0.000 3.854 100 I HA 0.176 4.359 4.170 0.022 0.000 0.312 100 I C 1.508 177.425 176.117 -0.334 0.000 1.273 100 I CA 0.026 61.011 61.300 -0.524 0.000 1.298 100 I CB 0.121 37.766 38.000 -0.591 0.000 1.071 100 I HN 0.280 nan 8.210 nan 0.000 0.428 101 W N 1.309 122.509 121.300 -0.167 0.000 2.940 101 W HA 0.397 5.070 4.660 0.023 0.000 0.297 101 W C 1.157 177.538 176.519 -0.230 0.000 1.149 101 W CA -0.501 56.758 57.345 -0.143 0.000 1.564 101 W CB -0.165 29.236 29.460 -0.098 0.000 1.010 101 W HN -0.027 nan 8.180 nan 0.000 0.578 102 S N 1.447 117.006 115.700 -0.235 0.000 2.565 102 S HA 0.058 4.542 4.470 0.022 0.000 0.276 102 S C 1.239 175.621 174.600 -0.363 0.000 1.326 102 S CA -0.002 57.965 58.200 -0.388 0.000 1.045 102 S CB 1.459 64.105 63.200 -0.924 0.000 0.918 102 S HN 0.270 nan 8.310 nan 0.000 0.505 103 E N 2.747 122.799 120.200 -0.248 0.000 2.268 103 E HA -0.105 4.258 4.350 0.022 0.000 0.195 103 E C 0.760 177.125 176.600 -0.391 0.000 0.995 103 E CA 1.116 57.369 56.400 -0.245 0.000 0.836 103 E CB -0.128 29.481 29.700 -0.152 0.000 0.763 103 E HN 0.557 nan 8.360 nan 0.000 0.491 104 D N 0.735 120.909 120.400 -0.376 0.000 2.218 104 D HA -0.117 4.536 4.640 0.022 0.000 0.204 104 D C 0.876 176.871 176.300 -0.509 0.000 0.976 104 D CA 0.963 54.761 54.000 -0.335 0.000 0.853 104 D CB -0.184 40.632 40.800 0.026 0.000 0.939 104 D HN 0.153 nan 8.370 nan 0.000 0.481 105 N N -0.862 117.411 118.700 -0.712 0.000 2.321 105 N HA -0.014 4.739 4.740 0.022 0.000 0.242 105 N C -0.840 174.576 175.510 -0.156 0.000 1.141 105 N CA -0.268 52.495 53.050 -0.479 0.000 0.864 105 N CB -0.321 37.655 38.487 -0.852 0.000 1.100 105 N HN -0.026 nan 8.380 nan 0.000 0.510 106 Y N -1.052 119.135 120.300 -0.189 0.000 4.032 106 Y HA -0.314 4.249 4.550 0.022 0.000 0.230 106 Y C 0.778 176.619 175.900 -0.099 0.000 1.202 106 Y CA 0.318 58.353 58.100 -0.108 0.000 1.878 106 Y CB -2.353 36.064 38.460 -0.071 0.000 1.586 106 Y HN 0.225 nan 8.280 nan 0.000 0.673 107 A N -0.681 122.099 122.820 -0.066 0.000 2.578 107 A HA -0.326 4.008 4.320 0.022 0.000 0.298 107 A C 1.505 179.101 177.584 0.020 0.000 1.472 107 A CA 1.099 53.129 52.037 -0.013 0.000 0.734 107 A CB -0.958 18.050 19.000 0.014 0.000 1.091 107 A HN 0.547 nan 8.150 nan 0.000 0.426 108 Q N -1.017 118.769 119.800 -0.023 0.000 2.050 108 Q HA -0.185 4.168 4.340 0.022 0.000 0.202 108 Q C 1.747 177.747 176.000 0.001 0.000 0.980 108 Q CA 2.346 58.135 55.803 -0.023 0.000 0.840 108 Q CB -0.342 28.342 28.738 -0.089 0.000 0.898 108 Q HN 1.040 nan 8.270 nan 0.000 0.424 109 Y N 2.230 122.488 120.300 -0.069 0.000 2.114 109 Y HA -0.226 4.337 4.550 0.022 0.000 0.284 109 Y C 1.773 177.678 175.900 0.008 0.000 1.143 109 Y CA 1.921 60.005 58.100 -0.027 0.000 1.135 109 Y CB -0.099 38.419 38.460 0.096 0.000 0.980 109 Y HN 0.098 nan 8.280 nan 0.000 0.499 110 D N -0.422 120.103 120.400 0.208 0.000 2.144 110 D HA -0.187 4.466 4.640 0.022 0.000 0.199 110 D C 2.103 178.391 176.300 -0.020 0.000 0.984 110 D CA 1.415 55.479 54.000 0.107 0.000 0.834 110 D CB -0.171 40.708 40.800 0.131 0.000 0.955 110 D HN 0.358 nan 8.370 nan 0.000 0.465 111 M N 0.043 119.632 119.600 -0.019 0.000 2.200 111 M HA -0.066 4.427 4.480 0.022 0.000 0.265 111 M C 2.526 178.783 176.300 -0.071 0.000 1.066 111 M CA 0.488 55.770 55.300 -0.030 0.000 1.127 111 M CB -1.202 31.396 32.600 -0.004 0.000 1.379 111 M HN 0.190 nan 8.290 nan 0.000 0.420 112 C N 0.710 119.940 119.300 -0.117 0.000 2.440 112 C HA -0.128 4.345 4.460 0.022 0.000 0.278 112 C C 2.769 177.631 174.990 -0.213 0.000 1.295 112 C CA 0.699 59.627 59.018 -0.149 0.000 1.738 112 C CB -1.218 26.417 27.740 -0.176 0.000 1.987 112 C HN 0.510 nan 8.230 nan 0.000 0.492 113 L N 2.116 123.153 121.223 -0.311 0.000 2.046 113 L HA 0.070 4.423 4.340 0.022 0.000 0.208 113 L C 2.631 179.428 176.870 -0.122 0.000 1.077 113 L CA 2.593 57.273 54.840 -0.268 0.000 0.747 113 L CB -1.016 40.858 42.059 -0.309 0.000 0.896 113 L HN 0.361 nan 8.230 nan 0.000 0.432 114 A N -0.861 121.908 122.820 -0.085 0.000 1.898 114 A HA -0.224 4.109 4.320 0.022 0.000 0.216 114 A C 2.236 179.797 177.584 -0.038 0.000 1.181 114 A CA 1.606 53.617 52.037 -0.043 0.000 0.620 114 A CB -0.681 18.303 19.000 -0.026 0.000 0.819 114 A HN 0.551 nan 8.150 nan 0.000 0.442 115 E N 0.348 120.519 120.200 -0.048 0.000 2.051 115 E HA -0.129 4.234 4.350 0.022 0.000 0.192 115 E C 1.778 178.358 176.600 -0.033 0.000 0.991 115 E CA 1.469 57.848 56.400 -0.036 0.000 0.799 115 E CB -0.415 29.262 29.700 -0.037 0.000 0.748 115 E HN 0.574 nan 8.360 nan 0.000 0.449 116 L N -0.609 120.584 121.223 -0.049 0.000 2.217 116 L HA 0.072 4.425 4.340 0.022 0.000 0.211 116 L C 2.385 179.256 176.870 0.002 0.000 1.107 116 L CA 0.828 55.645 54.840 -0.039 0.000 0.783 116 L CB -0.472 41.541 42.059 -0.077 0.000 0.919 116 L HN 0.296 nan 8.230 nan 0.000 0.442 117 G N -0.711 108.088 108.800 -0.002 0.000 2.422 117 G HA2 -0.274 3.699 3.960 0.022 0.000 0.218 117 G HA3 -0.274 3.699 3.960 0.022 0.000 0.218 117 G C 1.512 176.424 174.900 0.020 0.000 1.140 117 G CA 0.508 45.621 45.100 0.023 0.000 0.775 117 G HN 0.394 nan 8.290 nan 0.000 0.545 118 Q N -0.193 119.611 119.800 0.006 0.000 2.123 118 Q HA 0.040 4.393 4.340 0.022 0.000 0.196 118 Q C 0.568 176.573 176.000 0.009 0.000 0.958 118 Q CA 0.449 56.255 55.803 0.005 0.000 0.841 118 Q CB 0.040 28.777 28.738 -0.003 0.000 0.915 118 Q HN 0.499 nan 8.270 nan 0.000 0.455 119 N N -0.163 118.540 118.700 0.006 0.000 2.577 119 N HA 0.211 4.964 4.740 0.022 0.000 0.275 119 N C -2.472 173.041 175.510 0.004 0.000 1.091 119 N CA -1.659 51.394 53.050 0.006 0.000 0.843 119 N CB 1.783 40.269 38.487 -0.002 0.000 1.295 119 N HN -0.063 nan 8.380 nan 0.000 0.530 120 P HA -0.044 nan 4.420 nan 0.000 0.222 120 P C 0.087 177.370 177.300 -0.029 0.000 1.147 120 P CA 0.954 64.059 63.100 0.009 0.000 0.790 120 P CB 0.294 32.043 31.700 0.083 0.000 0.780 121 D N -1.281 119.111 120.400 -0.013 0.000 2.340 121 D HA 0.018 4.671 4.640 0.022 0.000 0.220 121 D C 0.632 176.918 176.300 -0.023 0.000 1.039 121 D CA 0.399 54.387 54.000 -0.019 0.000 0.866 121 D CB -0.114 40.681 40.800 -0.008 0.000 0.913 121 D HN 0.094 nan 8.370 nan 0.000 0.523 122 S N 0.396 116.082 115.700 -0.023 0.000 2.558 122 S HA 0.018 4.501 4.470 0.022 0.000 0.288 122 S C 1.196 175.781 174.600 -0.025 0.000 1.318 122 S CA -0.111 58.076 58.200 -0.021 0.000 1.056 122 S CB 0.801 63.989 63.200 -0.020 0.000 0.853 122 S HN 0.101 nan 8.310 nan 0.000 0.505 123 R N 2.336 122.822 120.500 -0.024 0.000 2.334 123 R HA 0.208 4.561 4.340 0.022 0.000 0.216 123 R C 1.177 177.461 176.300 -0.026 0.000 0.905 123 R CA 0.160 56.243 56.100 -0.027 0.000 1.064 123 R CB 0.179 30.463 30.300 -0.027 0.000 1.046 123 R HN 0.546 nan 8.270 nan 0.000 0.508 124 R N 0.175 120.663 120.500 -0.021 0.000 2.468 124 R HA 0.138 4.491 4.340 0.022 0.000 0.280 124 R C 0.407 176.700 176.300 -0.012 0.000 0.963 124 R CA -0.155 55.934 56.100 -0.019 0.000 1.083 124 R CB 1.247 31.536 30.300 -0.019 0.000 1.200 124 R HN 0.002 nan 8.270 nan 0.000 0.541 125 G N 1.530 110.327 108.800 -0.004 0.000 2.448 125 G HA2 0.412 4.386 3.960 0.022 0.000 0.309 125 G HA3 0.412 4.386 3.960 0.022 0.000 0.309 125 G C -0.687 174.255 174.900 0.070 0.000 1.027 125 G CA -0.085 45.026 45.100 0.018 0.000 1.104 125 G HN 0.161 nan 8.290 nan 0.000 0.428 126 I N 1.654 122.261 120.570 0.062 0.000 2.752 126 I HA 0.519 4.702 4.170 0.022 0.000 0.295 126 I C -0.847 175.325 176.117 0.090 0.000 1.219 126 I CA -1.347 59.996 61.300 0.073 0.000 1.030 126 I CB 2.229 40.233 38.000 0.007 0.000 1.259 126 I HN 0.293 nan 8.210 nan 0.000 0.423 127 M N 7.988 127.678 119.600 0.149 0.000 2.114 127 M HA 0.490 4.983 4.480 0.022 0.000 0.332 127 M C -1.092 175.327 176.300 0.198 0.000 1.014 127 M CA -0.473 54.919 55.300 0.153 0.000 0.956 127 M CB 1.554 34.294 32.600 0.233 0.000 1.551 127 M HN 0.333 nan 8.290 nan 0.000 0.427 128 I N 3.388 124.030 120.570 0.120 0.000 2.297 128 I HA 0.117 4.300 4.170 0.022 0.000 0.291 128 I C -0.112 176.110 176.117 0.174 0.000 1.033 128 I CA -0.193 61.185 61.300 0.131 0.000 1.253 128 I CB 0.599 38.631 38.000 0.053 0.000 1.396 128 I HN 0.676 nan 8.210 nan 0.000 0.476 129 Y N 3.476 123.752 120.300 -0.039 0.000 2.230 129 Y HA -0.003 4.561 4.550 0.024 0.000 0.294 129 Y C 1.916 177.846 175.900 0.049 0.000 1.120 129 Y CA 0.654 58.739 58.100 -0.025 0.000 1.129 129 Y CB -0.159 38.228 38.460 -0.120 0.000 1.040 129 Y HN 0.438 nan 8.280 nan 0.000 0.519 130 T N 1.175 115.858 114.554 0.215 0.000 2.788 130 T HA 0.532 4.895 4.350 0.022 0.000 0.280 130 T C -0.393 174.371 174.700 0.108 0.000 0.984 130 T CA -0.629 61.559 62.100 0.147 0.000 0.972 130 T CB 0.467 69.405 68.868 0.118 0.000 1.039 130 T HN 0.345 nan 8.240 nan 0.000 0.530 131 R N 1.251 121.792 120.500 0.068 0.000 2.707 131 R HA 0.446 4.800 4.340 0.022 0.000 0.272 131 R C -2.631 173.677 176.300 0.013 0.000 1.011 131 R CA -1.829 54.305 56.100 0.057 0.000 0.893 131 R CB 0.539 30.899 30.300 0.101 0.000 1.233 131 R HN 0.241 nan 8.270 nan 0.000 0.464 132 P HA -0.196 nan 4.420 nan 0.000 0.216 132 P C 1.081 178.361 177.300 -0.034 0.000 1.150 132 P CA 1.768 64.864 63.100 -0.006 0.000 0.837 132 P CB 0.131 31.837 31.700 0.009 0.000 0.786 133 S N -1.923 113.784 115.700 0.011 0.000 2.603 133 S HA -0.071 4.413 4.470 0.022 0.000 0.229 133 S C 1.766 176.341 174.600 -0.041 0.000 0.972 133 S CA 0.444 58.668 58.200 0.040 0.000 0.935 133 S CB -1.021 62.252 63.200 0.120 0.000 0.769 133 S HN -0.069 nan 8.310 nan 0.000 0.536 134 M N 1.832 121.351 119.600 -0.136 0.000 2.346 134 M HA -0.023 4.470 4.480 0.022 0.000 0.263 134 M C 1.949 178.016 176.300 -0.389 0.000 1.064 134 M CA 1.328 56.431 55.300 -0.327 0.000 1.083 134 M CB -0.794 31.495 32.600 -0.518 0.000 1.399 134 M HN 0.215 nan 8.290 nan 0.000 0.435 135 Q N -1.096 118.531 119.800 -0.288 0.000 2.234 135 Q HA -0.126 4.227 4.340 0.022 0.000 0.206 135 Q C 1.428 177.325 176.000 -0.171 0.000 0.980 135 Q CA 1.462 57.116 55.803 -0.247 0.000 0.869 135 Q CB -0.252 28.165 28.738 -0.535 0.000 0.912 135 Q HN 0.571 nan 8.270 nan 0.000 0.436 136 F N -0.468 119.561 119.950 0.133 0.000 2.680 136 F HA 0.134 4.675 4.527 0.023 0.000 0.290 136 F C 1.557 177.314 175.800 -0.072 0.000 1.114 136 F CA -0.195 57.836 58.000 0.051 0.000 1.333 136 F CB 0.049 39.062 39.000 0.022 0.000 1.091 136 F HN -0.069 nan 8.300 nan 0.000 0.606 137 D N -0.330 120.125 120.400 0.092 0.000 2.317 137 D HA -0.140 4.513 4.640 0.022 0.000 0.211 137 D C 1.977 178.229 176.300 -0.079 0.000 0.966 137 D CA 0.872 54.864 54.000 -0.014 0.000 0.876 137 D CB -0.523 40.262 40.800 -0.025 0.000 0.927 137 D HN 0.451 nan 8.370 nan 0.000 0.519 138 Y N 1.498 121.741 120.300 -0.094 0.000 2.403 138 Y HA -0.103 4.461 4.550 0.023 0.000 0.291 138 Y C 0.820 176.750 175.900 0.050 0.000 1.143 138 Y CA 1.068 59.139 58.100 -0.049 0.000 1.257 138 Y CB -0.708 37.751 38.460 -0.003 0.000 0.984 138 Y HN -0.089 nan 8.280 nan 0.000 0.550 139 N N 0.375 118.703 118.700 -0.620 0.000 2.351 139 N HA 0.058 4.811 4.740 0.022 0.000 0.254 139 N C -0.636 174.745 175.510 -0.215 0.000 1.241 139 N CA -0.478 52.337 53.050 -0.392 0.000 0.883 139 N CB -0.110 38.051 38.487 -0.542 0.000 1.202 139 N HN 0.337 nan 8.380 nan 0.000 0.512 140 K N 1.303 121.609 120.400 -0.158 0.000 2.511 140 K HA -0.075 4.258 4.320 0.022 0.000 0.280 140 K C -0.470 176.092 176.600 -0.063 0.000 1.008 140 K CA 0.425 56.656 56.287 -0.094 0.000 1.050 140 K CB 0.140 32.593 32.500 -0.078 0.000 0.889 140 K HN 0.076 nan 8.250 nan 0.000 0.484 141 D N 3.071 123.445 120.400 -0.045 0.000 2.882 141 D HA -0.210 4.443 4.640 0.022 0.000 0.229 141 D C 0.659 176.950 176.300 -0.014 0.000 1.167 141 D CA 1.636 55.624 54.000 -0.021 0.000 0.759 141 D CB -1.413 39.383 40.800 -0.006 0.000 1.088 141 D HN 1.021 nan 8.370 nan 0.000 0.425 142 G N -0.716 108.068 108.800 -0.027 0.000 2.143 142 G HA2 -0.354 3.619 3.960 0.022 0.000 0.249 142 G HA3 -0.354 3.619 3.960 0.022 0.000 0.249 142 G C 0.540 175.444 174.900 0.008 0.000 0.981 142 G CA 0.764 45.858 45.100 -0.010 0.000 0.665 142 G HN 0.649 nan 8.290 nan 0.000 0.528 143 M N -0.753 118.848 119.600 0.003 0.000 2.167 143 M HA 0.669 5.163 4.480 0.022 0.000 0.300 143 M C 0.528 176.867 176.300 0.065 0.000 1.171 143 M CA 0.718 56.041 55.300 0.037 0.000 1.171 143 M CB 1.194 33.813 32.600 0.032 0.000 1.396 143 M HN 0.369 nan 8.290 nan 0.000 0.466 144 S N 0.807 116.578 115.700 0.117 0.000 2.158 144 S HA 0.292 4.775 4.470 0.022 0.000 0.160 144 S C -1.459 173.274 174.600 0.221 0.000 1.693 144 S CA -0.613 57.699 58.200 0.187 0.000 1.251 144 S CB -0.069 63.223 63.200 0.154 0.000 1.153 144 S HN 0.783 nan 8.310 nan 0.000 0.439 145 D N 2.929 123.492 120.400 0.271 0.000 2.472 145 D HA 0.217 4.870 4.640 0.022 0.000 0.248 145 D C -1.384 175.109 176.300 0.321 0.000 1.271 145 D CA -0.305 53.854 54.000 0.266 0.000 0.888 145 D CB 0.094 41.029 40.800 0.224 0.000 1.337 145 D HN 0.344 nan 8.370 nan 0.000 0.526 146 F N 3.231 123.304 119.950 0.206 0.000 2.421 146 F HA 0.389 4.929 4.527 0.022 0.000 0.358 146 F C 0.526 176.413 175.800 0.146 0.000 1.115 146 F CA -0.934 57.161 58.000 0.160 0.000 1.160 146 F CB 0.866 39.869 39.000 0.005 0.000 1.123 146 F HN 0.268 nan 8.300 nan 0.000 0.508 147 M N 7.032 126.823 119.600 0.318 0.000 2.323 147 M HA -0.078 4.415 4.480 0.022 0.000 0.386 147 M C 0.980 177.508 176.300 0.380 0.000 1.525 147 M CA 0.423 55.925 55.300 0.335 0.000 0.914 147 M CB 0.055 32.796 32.600 0.234 0.000 2.042 147 M HN 0.774 nan 8.290 nan 0.000 0.483 148 C N 1.297 120.803 119.300 0.344 0.000 2.634 148 C HA 0.269 4.742 4.460 0.022 0.000 0.268 148 C C 0.841 175.910 174.990 0.132 0.000 1.322 148 C CA -0.136 59.032 59.018 0.250 0.000 1.737 148 C CB -1.191 26.706 27.740 0.261 0.000 1.976 148 C HN 0.795 nan 8.230 nan 0.000 0.547 149 T N 3.051 117.649 114.554 0.073 0.000 2.771 149 T HA 0.244 4.607 4.350 0.022 0.000 0.291 149 T C 0.581 175.153 174.700 -0.213 0.000 0.954 149 T CA -0.001 61.947 62.100 -0.253 0.000 1.045 149 T CB 0.973 69.386 68.868 -0.759 0.000 0.917 149 T HN 0.437 nan 8.240 nan 0.000 0.484 150 N N 2.104 120.678 118.700 -0.210 0.000 2.240 150 N HA 0.065 4.818 4.740 0.022 0.000 0.187 150 N C 0.903 176.340 175.510 -0.122 0.000 1.042 150 N CA 0.728 53.718 53.050 -0.099 0.000 0.861 150 N CB 0.148 38.589 38.487 -0.076 0.000 1.026 150 N HN 0.752 nan 8.380 nan 0.000 0.441 151 T N -2.061 112.361 114.554 -0.220 0.000 2.868 151 T HA 0.671 5.034 4.350 0.022 0.000 0.306 151 T C -0.964 173.562 174.700 -0.290 0.000 1.224 151 T CA -0.824 61.181 62.100 -0.158 0.000 1.012 151 T CB 2.190 71.001 68.868 -0.096 0.000 1.221 151 T HN -0.174 nan 8.240 nan 0.000 0.499 152 V N 1.724 121.522 119.914 -0.194 0.000 2.525 152 V HA 0.559 4.693 4.120 0.022 0.000 0.299 152 V C -0.393 175.506 176.094 -0.325 0.000 1.034 152 V CA -0.751 61.360 62.300 -0.315 0.000 0.863 152 V CB 1.512 33.164 31.823 -0.284 0.000 0.999 152 V HN 1.056 nan 8.190 nan 0.000 0.423 153 Q N 3.075 122.617 119.800 -0.430 0.000 2.274 153 Q HA 0.605 4.958 4.340 0.022 0.000 0.260 153 Q C -1.975 173.691 176.000 -0.556 0.000 0.974 153 Q CA -0.637 54.972 55.803 -0.323 0.000 0.876 153 Q CB 1.845 30.466 28.738 -0.194 0.000 1.297 153 Q HN 0.710 nan 8.270 nan 0.000 0.446 154 Y N 3.016 123.262 120.300 -0.090 0.000 2.328 154 Y HA 0.469 5.033 4.550 0.024 0.000 0.336 154 Y C -0.791 175.046 175.900 -0.104 0.000 0.960 154 Y CA -0.677 57.363 58.100 -0.100 0.000 1.134 154 Y CB 1.404 39.795 38.460 -0.116 0.000 1.166 154 Y HN 0.477 nan 8.280 nan 0.000 0.464 155 L N 5.275 126.495 121.223 -0.004 0.000 2.372 155 L HA 0.529 4.882 4.340 0.022 0.000 0.274 155 L C -0.791 176.038 176.870 -0.069 0.000 0.988 155 L CA -0.431 54.384 54.840 -0.042 0.000 0.833 155 L CB 1.602 43.628 42.059 -0.056 0.000 1.236 155 L HN 0.566 nan 8.230 nan 0.000 0.410 156 I N 4.527 125.029 120.570 -0.115 0.000 2.301 156 I HA 0.374 4.558 4.170 0.022 0.000 0.292 156 I C -0.215 175.826 176.117 -0.126 0.000 1.046 156 I CA -0.362 60.819 61.300 -0.199 0.000 1.282 156 I CB 0.214 37.989 38.000 -0.376 0.000 1.409 156 I HN 0.477 nan 8.210 nan 0.000 0.484 157 R N 5.045 125.491 120.500 -0.090 0.000 2.574 157 R HA 0.249 4.602 4.340 0.022 0.000 0.288 157 R C -0.600 175.687 176.300 -0.021 0.000 1.004 157 R CA -0.858 55.216 56.100 -0.044 0.000 0.895 157 R CB 1.545 31.827 30.300 -0.031 0.000 1.191 157 R HN 0.585 nan 8.270 nan 0.000 0.444 158 D N 2.456 122.857 120.400 0.003 0.000 2.751 158 D HA -0.196 4.457 4.640 0.022 0.000 0.233 158 D C -0.217 176.110 176.300 0.046 0.000 1.149 158 D CA 1.174 55.189 54.000 0.025 0.000 0.682 158 D CB -0.449 40.362 40.800 0.019 0.000 1.068 158 D HN 0.760 nan 8.370 nan 0.000 0.429 159 K N -2.256 118.184 120.400 0.066 0.000 3.349 159 K HA -0.261 4.072 4.320 0.022 0.000 0.310 159 K C 0.083 176.739 176.600 0.094 0.000 1.267 159 K CA 1.251 57.636 56.287 0.164 0.000 0.920 159 K CB -0.829 31.794 32.500 0.206 0.000 1.240 159 K HN 0.375 nan 8.250 nan 0.000 0.453 160 K N 0.740 121.139 120.400 -0.001 0.000 2.221 160 K HA 0.484 4.818 4.320 0.022 0.000 0.258 160 K C 0.015 176.567 176.600 -0.080 0.000 0.944 160 K CA -0.621 55.658 56.287 -0.013 0.000 0.823 160 K CB 1.453 33.960 32.500 0.011 0.000 1.113 160 K HN 0.033 nan 8.250 nan 0.000 0.431 161 I N 3.459 123.987 120.570 -0.070 0.000 2.297 161 I HA 0.159 4.342 4.170 0.022 0.000 0.291 161 I C -0.287 175.837 176.117 0.011 0.000 1.033 161 I CA -0.704 60.557 61.300 -0.065 0.000 1.253 161 I CB 0.631 38.591 38.000 -0.067 0.000 1.396 161 I HN 0.443 nan 8.210 nan 0.000 0.476 162 N N 5.405 124.102 118.700 -0.003 0.000 2.473 162 N HA 0.592 5.346 4.740 0.022 0.000 0.291 162 N C -0.547 174.930 175.510 -0.055 0.000 1.083 162 N CA -0.411 52.633 53.050 -0.011 0.000 0.951 162 N CB 2.422 40.892 38.487 -0.029 0.000 1.164 162 N HN 0.613 nan 8.380 nan 0.000 0.480 163 A N 1.464 124.224 122.820 -0.100 0.000 2.303 163 A HA 0.508 4.841 4.320 0.022 0.000 0.320 163 A C -0.431 176.996 177.584 -0.261 0.000 1.192 163 A CA -0.659 51.186 52.037 -0.320 0.000 0.821 163 A CB 0.702 19.545 19.000 -0.261 0.000 1.188 163 A HN 0.399 nan 8.150 nan 0.000 0.492 164 V N 4.083 123.791 119.914 -0.343 0.000 2.294 164 V HA 0.246 4.379 4.120 0.022 0.000 0.272 164 V C -0.154 175.734 176.094 -0.344 0.000 1.027 164 V CA -0.445 61.697 62.300 -0.264 0.000 0.823 164 V CB 1.011 32.709 31.823 -0.209 0.000 1.030 164 V HN 0.610 nan 8.190 nan 0.000 0.457 165 V N 4.708 124.396 119.914 -0.378 0.000 2.406 165 V HA 0.331 4.464 4.120 0.022 0.000 0.272 165 V C 0.207 175.975 176.094 -0.542 0.000 1.043 165 V CA -0.429 61.540 62.300 -0.551 0.000 0.915 165 V CB 1.459 32.771 31.823 -0.852 0.000 0.988 165 V HN 0.945 nan 8.190 nan 0.000 0.466 166 N N 6.071 124.498 118.700 -0.455 0.000 2.476 166 N HA 0.535 5.288 4.740 0.022 0.000 0.257 166 N C -0.893 174.415 175.510 -0.337 0.000 0.970 166 N CA -0.298 52.548 53.050 -0.340 0.000 0.938 166 N CB 0.991 39.339 38.487 -0.233 0.000 1.144 166 N HN 0.637 nan 8.380 nan 0.000 0.500 167 M N 2.315 121.729 119.600 -0.309 0.000 2.456 167 M HA 0.343 4.836 4.480 0.022 0.000 0.324 167 M C 1.279 177.531 176.300 -0.080 0.000 1.124 167 M CA -0.796 54.381 55.300 -0.205 0.000 0.959 167 M CB 2.691 35.163 32.600 -0.214 0.000 1.692 167 M HN 0.557 nan 8.290 nan 0.000 0.444 168 R N 0.836 121.323 120.500 -0.021 0.000 2.093 168 R HA 0.089 4.442 4.340 0.022 0.000 0.224 168 R C 0.033 176.360 176.300 0.044 0.000 1.101 168 R CA 0.861 56.962 56.100 0.002 0.000 0.979 168 R CB 0.458 30.766 30.300 0.013 0.000 0.877 168 R HN 0.621 nan 8.270 nan 0.000 0.441 169 S N -0.776 114.985 115.700 0.102 0.000 2.543 169 S HA 0.311 4.794 4.470 0.022 0.000 0.273 169 S C -1.910 172.824 174.600 0.222 0.000 1.152 169 S CA -0.837 57.479 58.200 0.192 0.000 0.910 169 S CB 1.224 64.543 63.200 0.198 0.000 1.105 169 S HN 0.442 nan 8.310 nan 0.000 0.465 170 N N 2.788 121.586 118.700 0.164 0.000 2.503 170 N HA 0.166 4.919 4.740 0.022 0.000 0.287 170 N C -2.202 173.194 175.510 -0.190 0.000 1.096 170 N CA -0.415 52.728 53.050 0.156 0.000 0.936 170 N CB 1.274 39.982 38.487 0.369 0.000 1.570 170 N HN 0.682 nan 8.380 nan 0.000 0.504 171 D N 3.121 123.498 120.400 -0.038 0.000 2.371 171 D HA 0.052 4.705 4.640 0.022 0.000 0.256 171 D C 1.219 177.575 176.300 0.092 0.000 1.193 171 D CA -0.102 53.878 54.000 -0.033 0.000 0.881 171 D CB 1.557 42.557 40.800 0.333 0.000 1.143 171 D HN 0.199 nan 8.370 nan 0.000 0.473 172 V N 3.836 123.758 119.914 0.013 0.000 2.407 172 V HA -0.204 3.929 4.120 0.022 0.000 0.248 172 V C 2.000 178.154 176.094 0.100 0.000 1.055 172 V CA 1.421 63.745 62.300 0.040 0.000 1.049 172 V CB -0.157 31.667 31.823 0.001 0.000 0.662 172 V HN 0.581 nan 8.190 nan 0.000 0.455 173 V N -1.511 118.427 119.914 0.039 0.000 2.326 173 V HA -0.019 4.114 4.120 0.022 0.000 0.238 173 V C 2.034 178.171 176.094 0.071 0.000 1.038 173 V CA 1.561 63.802 62.300 -0.098 0.000 1.032 173 V CB -0.565 30.876 31.823 -0.637 0.000 0.675 173 V HN 0.380 nan 8.190 nan 0.000 0.467 174 F N 1.567 121.568 119.950 0.085 0.000 2.179 174 F HA 0.203 4.744 4.527 0.023 0.000 0.292 174 F C 2.432 178.337 175.800 0.175 0.000 1.089 174 F CA 0.866 58.923 58.000 0.095 0.000 1.295 174 F CB -1.667 37.360 39.000 0.045 0.000 1.041 174 F HN 0.171 nan 8.300 nan 0.000 0.487 175 G N -0.281 108.761 108.800 0.405 0.000 2.459 175 G HA2 -0.326 3.647 3.960 0.022 0.000 0.217 175 G HA3 -0.326 3.647 3.960 0.022 0.000 0.217 175 G C 1.726 176.875 174.900 0.414 0.000 1.183 175 G CA 0.864 46.192 45.100 0.380 0.000 0.776 175 G HN 0.309 nan 8.290 nan 0.000 0.552 176 F N 1.591 121.699 119.950 0.263 0.000 2.134 176 F HA -0.010 4.532 4.527 0.025 0.000 0.299 176 F C 2.680 178.607 175.800 0.211 0.000 1.097 176 F CA 1.925 60.047 58.000 0.205 0.000 1.264 176 F CB -0.212 38.803 39.000 0.026 0.000 1.001 176 F HN 0.070 nan 8.300 nan 0.000 0.479 177 R N 0.406 121.030 120.500 0.206 0.000 2.080 177 R HA -0.201 4.152 4.340 0.022 0.000 0.236 177 R C 1.984 178.397 176.300 0.189 0.000 1.137 177 R CA 2.029 58.231 56.100 0.171 0.000 0.943 177 R CB -0.515 29.961 30.300 0.293 0.000 0.846 177 R HN 0.303 nan 8.270 nan 0.000 0.431 178 N N 0.951 119.819 118.700 0.280 0.000 2.106 178 N HA -0.139 4.614 4.740 0.022 0.000 0.188 178 N C 1.290 177.034 175.510 0.391 0.000 1.029 178 N CA 1.517 54.768 53.050 0.336 0.000 0.848 178 N CB -0.506 38.218 38.487 0.396 0.000 1.007 178 N HN 0.285 nan 8.380 nan 0.000 0.423 179 D N -0.328 120.324 120.400 0.419 0.000 2.144 179 D HA -0.132 4.521 4.640 0.022 0.000 0.200 179 D C 1.814 178.436 176.300 0.537 0.000 0.978 179 D CA 0.540 54.902 54.000 0.603 0.000 0.833 179 D CB -0.365 40.867 40.800 0.719 0.000 0.961 179 D HN 0.312 nan 8.370 nan 0.000 0.470 180 Y N 1.844 122.140 120.300 -0.008 0.000 2.145 180 Y HA -0.177 4.386 4.550 0.023 0.000 0.286 180 Y C 2.298 178.249 175.900 0.085 0.000 1.145 180 Y CA 1.785 59.746 58.100 -0.232 0.000 1.148 180 Y CB -0.430 37.484 38.460 -0.910 0.000 0.981 180 Y HN -0.054 nan 8.280 nan 0.000 0.507 181 A N 1.266 124.154 122.820 0.113 0.000 1.917 181 A HA -0.266 4.067 4.320 0.022 0.000 0.219 181 A C 2.320 180.034 177.584 0.216 0.000 1.182 181 A CA 1.740 53.863 52.037 0.143 0.000 0.633 181 A CB -1.798 17.345 19.000 0.238 0.000 0.819 181 A HN 0.890 nan 8.150 nan 0.000 0.448 182 W N 0.390 121.802 121.300 0.186 0.000 2.354 182 W HA -0.184 4.488 4.660 0.021 0.000 0.315 182 W C 1.869 178.545 176.519 0.263 0.000 1.206 182 W CA 1.832 59.355 57.345 0.298 0.000 1.290 182 W CB -0.275 29.478 29.460 0.488 0.000 1.152 182 W HN 0.380 nan 8.180 nan 0.000 0.489 183 Q N 0.854 120.680 119.800 0.044 0.000 2.170 183 Q HA -0.206 4.147 4.340 0.022 0.000 0.203 183 Q C 1.888 177.785 176.000 -0.171 0.000 0.976 183 Q CA 1.634 57.362 55.803 -0.125 0.000 0.858 183 Q CB -0.671 28.139 28.738 0.119 0.000 0.907 183 Q HN 0.194 nan 8.270 nan 0.000 0.433 184 K N 0.516 120.755 120.400 -0.267 0.000 2.057 184 K HA -0.169 4.164 4.320 0.022 0.000 0.207 184 K C 1.909 178.465 176.600 -0.074 0.000 1.049 184 K CA 1.066 57.213 56.287 -0.233 0.000 0.931 184 K CB -0.714 31.551 32.500 -0.392 0.000 0.714 184 K HN 0.205 nan 8.250 nan 0.000 0.440 185 Y N 0.176 120.385 120.300 -0.152 0.000 2.128 185 Y HA -0.212 4.350 4.550 0.021 0.000 0.284 185 Y C 1.774 177.575 175.900 -0.164 0.000 1.154 185 Y CA 2.019 60.058 58.100 -0.101 0.000 1.149 185 Y CB -0.254 38.193 38.460 -0.021 0.000 0.976 185 Y HN -0.102 nan 8.280 nan 0.000 0.505 186 V N 0.114 119.887 119.914 -0.233 0.000 2.427 186 V HA -0.264 3.870 4.120 0.022 0.000 0.248 186 V C 2.312 178.323 176.094 -0.138 0.000 1.051 186 V CA 1.612 63.754 62.300 -0.265 0.000 1.048 186 V CB -0.914 30.653 31.823 -0.426 0.000 0.666 186 V HN 0.484 nan 8.190 nan 0.000 0.456 187 L N 0.549 121.728 121.223 -0.073 0.000 2.017 187 L HA -0.167 4.186 4.340 0.022 0.000 0.208 187 L C 2.097 178.935 176.870 -0.054 0.000 1.073 187 L CA 2.099 56.940 54.840 0.002 0.000 0.745 187 L CB -0.943 41.161 42.059 0.074 0.000 0.894 187 L HN 0.279 nan 8.230 nan 0.000 0.432 188 D N -0.425 119.922 120.400 -0.089 0.000 2.117 188 D HA -0.188 4.466 4.640 0.022 0.000 0.197 188 D C 2.154 178.382 176.300 -0.121 0.000 0.987 188 D CA 0.881 54.826 54.000 -0.092 0.000 0.829 188 D CB -0.121 40.614 40.800 -0.108 0.000 0.961 188 D HN 0.211 nan 8.370 nan 0.000 0.460 189 K N 0.625 120.899 120.400 -0.210 0.000 2.032 189 K HA -0.144 4.189 4.320 0.022 0.000 0.209 189 K C 2.173 178.785 176.600 0.020 0.000 1.048 189 K CA 0.548 56.744 56.287 -0.152 0.000 0.927 189 K CB -0.703 31.661 32.500 -0.227 0.000 0.712 189 K HN 0.149 nan 8.250 nan 0.000 0.441 190 L N 0.935 122.176 121.223 0.029 0.000 2.046 190 L HA -0.143 4.210 4.340 0.022 0.000 0.208 190 L C 2.221 179.074 176.870 -0.029 0.000 1.077 190 L CA 1.282 56.102 54.840 -0.033 0.000 0.747 190 L CB -0.455 41.421 42.059 -0.304 0.000 0.896 190 L HN -0.100 nan 8.230 nan 0.000 0.432 191 V N -0.970 118.935 119.914 -0.016 0.000 2.287 191 V HA -0.306 3.827 4.120 0.022 0.000 0.248 191 V C 2.570 178.697 176.094 0.054 0.000 1.053 191 V CA 1.958 64.286 62.300 0.047 0.000 1.027 191 V CB -0.893 30.956 31.823 0.043 0.000 0.646 191 V HN 0.507 nan 8.190 nan 0.000 0.447 192 S N -0.135 115.575 115.700 0.017 0.000 2.356 192 S HA -0.225 4.258 4.470 0.022 0.000 0.223 192 S C 1.775 176.385 174.600 0.017 0.000 1.032 192 S CA 1.714 59.918 58.200 0.007 0.000 1.005 192 S CB -0.452 62.736 63.200 -0.020 0.000 0.867 192 S HN 0.615 nan 8.310 nan 0.000 0.449 193 D N 1.262 121.685 120.400 0.038 0.000 2.144 193 D HA 0.001 4.654 4.640 0.022 0.000 0.200 193 D C 1.887 178.207 176.300 0.034 0.000 0.978 193 D CA 0.669 54.699 54.000 0.049 0.000 0.833 193 D CB -0.330 40.539 40.800 0.116 0.000 0.961 193 D HN 0.283 nan 8.370 nan 0.000 0.470 194 L N 0.612 121.864 121.223 0.049 0.000 2.093 194 L HA -0.122 4.231 4.340 0.022 0.000 0.208 194 L C 2.019 178.895 176.870 0.010 0.000 1.085 194 L CA 0.746 55.630 54.840 0.075 0.000 0.755 194 L CB -0.235 41.956 42.059 0.222 0.000 0.904 194 L HN -0.031 nan 8.230 nan 0.000 0.435 195 N N 0.180 118.879 118.700 -0.001 0.000 2.188 195 N HA -0.109 4.644 4.740 0.022 0.000 0.184 195 N C 1.819 177.295 175.510 -0.058 0.000 1.018 195 N CA 1.375 54.381 53.050 -0.072 0.000 0.858 195 N CB -0.202 38.260 38.487 -0.042 0.000 0.989 195 N HN 0.277 nan 8.380 nan 0.000 0.426 196 A N 0.286 123.090 122.820 -0.027 0.000 2.067 196 A HA 0.056 4.389 4.320 0.022 0.000 0.219 196 A C 2.257 179.825 177.584 -0.027 0.000 1.158 196 A CA 1.609 53.632 52.037 -0.024 0.000 0.661 196 A CB -0.847 18.145 19.000 -0.012 0.000 0.801 196 A HN 0.342 nan 8.150 nan 0.000 0.452 197 G N -1.555 107.229 108.800 -0.026 0.000 2.448 197 G HA2 0.106 4.079 3.960 0.022 0.000 0.218 197 G HA3 0.106 4.079 3.960 0.022 0.000 0.218 197 G C 0.224 175.100 174.900 -0.040 0.000 1.135 197 G CA 0.998 46.083 45.100 -0.025 0.000 0.784 197 G HN 0.472 nan 8.290 nan 0.000 0.543 198 D N -1.183 119.178 120.400 -0.066 0.000 2.688 198 D HA 0.101 4.755 4.640 0.022 0.000 0.210 198 D C 1.146 177.380 176.300 -0.110 0.000 1.333 198 D CA 0.058 54.009 54.000 -0.081 0.000 0.920 198 D CB 1.059 41.806 40.800 -0.088 0.000 1.554 198 D HN 0.026 nan 8.370 nan 0.000 0.579 199 S N 1.267 116.917 115.700 -0.083 0.000 2.515 199 S HA -0.126 4.357 4.470 0.022 0.000 0.231 199 S C 1.572 176.113 174.600 -0.099 0.000 0.987 199 S CA 1.437 59.588 58.200 -0.082 0.000 0.936 199 S CB -0.395 62.772 63.200 -0.054 0.000 0.766 199 S HN 0.529 nan 8.310 nan 0.000 0.528 200 T N -1.137 113.352 114.554 -0.108 0.000 3.100 200 T HA 0.259 4.623 4.350 0.022 0.000 0.253 200 T C 1.623 176.220 174.700 -0.171 0.000 1.118 200 T CA -0.203 61.832 62.100 -0.107 0.000 1.058 200 T CB -0.181 68.642 68.868 -0.076 0.000 0.953 200 T HN 0.355 nan 8.240 nan 0.000 0.515 201 R N 0.649 120.976 120.500 -0.288 0.000 2.062 201 R HA 0.031 4.384 4.340 0.022 0.000 0.231 201 R C 0.676 176.664 176.300 -0.521 0.000 1.136 201 R CA 0.951 56.697 56.100 -0.589 0.000 0.948 201 R CB -0.203 29.516 30.300 -0.968 0.000 0.845 201 R HN 0.251 nan 8.270 nan 0.000 0.430 202 Q N -0.741 118.860 119.800 -0.331 0.000 2.453 202 Q HA -0.211 4.142 4.340 0.022 0.000 0.294 202 Q C -1.237 174.751 176.000 -0.019 0.000 1.295 202 Q CA 0.941 56.663 55.803 -0.135 0.000 0.853 202 Q CB -2.063 26.634 28.738 -0.068 0.000 1.193 202 Q HN 0.306 nan 8.270 nan 0.000 0.461 203 Y N 0.384 120.681 120.300 -0.005 0.000 2.379 203 Y HA 0.364 4.927 4.550 0.023 0.000 0.337 203 Y C 1.204 177.104 175.900 0.001 0.000 1.238 203 Y CA -0.230 57.869 58.100 -0.002 0.000 1.405 203 Y CB 0.579 39.034 38.460 -0.009 0.000 1.310 203 Y HN 0.005 nan 8.280 nan 0.000 0.569 204 K N 0.865 121.379 120.400 0.189 0.000 2.426 204 K HA 0.764 5.097 4.320 0.022 0.000 0.251 204 K C -1.119 175.524 176.600 0.072 0.000 0.941 204 K CA -0.987 55.361 56.287 0.102 0.000 0.808 204 K CB 1.745 34.293 32.500 0.080 0.000 1.265 204 K HN 0.750 nan 8.250 nan 0.000 0.432 205 A N 1.839 124.694 122.820 0.058 0.000 2.520 205 A HA 0.379 4.712 4.320 0.022 0.000 0.245 205 A C 0.433 178.047 177.584 0.051 0.000 1.072 205 A CA 0.627 52.694 52.037 0.050 0.000 0.761 205 A CB 0.213 19.242 19.000 0.049 0.000 1.004 205 A HN 0.863 nan 8.150 nan 0.000 0.499 206 G N 0.868 109.695 108.800 0.045 0.000 3.075 206 G HA2 0.487 4.460 3.960 0.022 0.000 0.156 206 G HA3 0.487 4.460 3.960 0.022 0.000 0.156 206 G C 0.095 175.030 174.900 0.058 0.000 1.403 206 G CA -0.065 45.060 45.100 0.042 0.000 1.033 206 G HN 0.764 nan 8.290 nan 0.000 0.589 207 S N -0.431 115.300 115.700 0.051 0.000 2.585 207 S HA 0.480 4.964 4.470 0.022 0.000 0.277 207 S C -0.229 174.416 174.600 0.074 0.000 1.241 207 S CA -0.209 58.033 58.200 0.069 0.000 1.041 207 S CB 1.152 64.383 63.200 0.052 0.000 0.987 207 S HN 0.316 nan 8.310 nan 0.000 0.512 208 I N 3.053 123.701 120.570 0.129 0.000 2.307 208 I HA 0.334 4.517 4.170 0.022 0.000 0.289 208 I C -0.719 175.493 176.117 0.158 0.000 1.021 208 I CA -0.278 61.116 61.300 0.156 0.000 1.224 208 I CB 0.619 38.787 38.000 0.280 0.000 1.376 208 I HN 0.426 nan 8.210 nan 0.000 0.470 209 I N 6.045 126.653 120.570 0.063 0.000 2.315 209 I HA 0.187 4.370 4.170 0.022 0.000 0.291 209 I C -0.430 175.681 176.117 -0.010 0.000 1.006 209 I CA -0.203 61.105 61.300 0.013 0.000 1.265 209 I CB 0.964 38.943 38.000 -0.035 0.000 1.387 209 I HN 0.558 nan 8.210 nan 0.000 0.475 210 W N 7.115 128.177 121.300 -0.398 0.000 2.329 210 W HA 0.354 5.025 4.660 0.018 0.000 0.312 210 W C -0.867 175.411 176.519 -0.402 0.000 1.054 210 W CA -0.543 56.507 57.345 -0.492 0.000 1.245 210 W CB 1.534 30.401 29.460 -0.987 0.000 1.255 210 W HN 0.472 nan 8.180 nan 0.000 0.436 211 N N 4.515 123.044 118.700 -0.284 0.000 2.443 211 N HA 0.396 5.149 4.740 0.022 0.000 0.269 211 N C -1.185 174.240 175.510 -0.140 0.000 0.985 211 N CA -0.334 52.628 53.050 -0.147 0.000 0.921 211 N CB 2.330 40.726 38.487 -0.152 0.000 1.195 211 N HN 0.012 nan 8.380 nan 0.000 0.492 212 V N 0.476 120.397 119.914 0.011 0.000 2.588 212 V HA 0.482 4.615 4.120 0.022 0.000 0.304 212 V C 1.412 177.534 176.094 0.047 0.000 1.042 212 V CA -0.769 61.558 62.300 0.046 0.000 0.877 212 V CB 1.751 33.692 31.823 0.197 0.000 0.996 212 V HN 0.744 nan 8.190 nan 0.000 0.425 213 G N 2.373 111.187 108.800 0.023 0.000 2.414 213 G HA2 -0.082 3.891 3.960 0.022 0.000 0.215 213 G HA3 -0.082 3.891 3.960 0.022 0.000 0.215 213 G C 0.709 175.635 174.900 0.044 0.000 1.188 213 G CA 1.143 46.253 45.100 0.016 0.000 0.783 213 G HN 0.751 nan 8.290 nan 0.000 0.537 214 S N -0.390 115.361 115.700 0.085 0.000 2.733 214 S HA 0.529 5.012 4.470 0.022 0.000 0.307 214 S C -1.211 173.511 174.600 0.204 0.000 1.127 214 S CA -0.786 57.498 58.200 0.140 0.000 1.097 214 S CB 1.057 64.344 63.200 0.146 0.000 1.003 214 S HN 0.227 nan 8.310 nan 0.000 0.477 215 L N 7.014 128.313 121.223 0.127 0.000 2.255 215 L HA 0.667 5.020 4.340 0.022 0.000 0.289 215 L C -0.612 176.259 176.870 0.002 0.000 1.046 215 L CA 0.144 55.009 54.840 0.042 0.000 0.816 215 L CB 0.331 42.445 42.059 0.092 0.000 1.197 215 L HN 0.895 nan 8.230 nan 0.000 0.427 216 H N 2.733 121.821 119.070 0.030 0.000 2.928 216 H HA 0.820 5.390 4.556 0.022 0.000 0.371 216 H C -1.412 173.910 175.328 -0.011 0.000 1.186 216 H CA -1.317 54.714 56.048 -0.030 0.000 1.134 216 H CB 1.231 30.913 29.762 -0.132 0.000 1.824 216 H HN 0.214 nan 8.280 nan 0.000 0.554 217 V N 2.292 122.292 119.914 0.144 0.000 2.448 217 V HA 0.209 4.342 4.120 0.022 0.000 0.295 217 V C -0.694 175.521 176.094 0.203 0.000 1.025 217 V CA -0.818 61.608 62.300 0.209 0.000 0.859 217 V CB 0.540 32.523 31.823 0.266 0.000 0.988 217 V HN 0.683 nan 8.190 nan 0.000 0.431 218 Y N 2.114 122.509 120.300 0.159 0.000 2.326 218 Y HA 0.107 4.671 4.550 0.023 0.000 0.333 218 Y C 2.015 177.586 175.900 -0.549 0.000 1.240 218 Y CA 0.773 58.813 58.100 -0.101 0.000 1.365 218 Y CB 1.119 39.496 38.460 -0.139 0.000 1.289 218 Y HN 0.794 nan 8.280 nan 0.000 0.548 219 S N 1.681 116.898 115.700 -0.804 0.000 2.419 219 S HA -0.253 4.230 4.470 0.022 0.000 0.235 219 S C 1.731 175.768 174.600 -0.937 0.000 1.019 219 S CA 1.330 58.459 58.200 -1.786 0.000 0.982 219 S CB -0.500 62.062 63.200 -1.064 0.000 0.789 219 S HN 0.818 nan 8.310 nan 0.000 0.490 220 R N 0.338 120.512 120.500 -0.543 0.000 2.285 220 R HA -0.008 4.345 4.340 0.022 0.000 0.213 220 R C 0.929 177.037 176.300 -0.320 0.000 1.068 220 R CA 1.420 57.279 56.100 -0.402 0.000 1.004 220 R CB -0.623 29.410 30.300 -0.445 0.000 0.873 220 R HN 0.491 nan 8.270 nan 0.000 0.467 221 H N -1.011 117.969 119.070 -0.151 0.000 2.672 221 H HA 0.150 4.720 4.556 0.022 0.000 0.277 221 H C 0.726 175.946 175.328 -0.180 0.000 1.074 221 H CA -0.693 55.232 56.048 -0.206 0.000 1.173 221 H CB 0.210 29.853 29.762 -0.199 0.000 1.558 221 H HN 0.096 nan 8.280 nan 0.000 0.539 222 F N 1.209 121.112 119.950 -0.079 0.000 2.202 222 F HA -0.213 4.328 4.527 0.023 0.000 0.301 222 F C 2.313 177.994 175.800 -0.198 0.000 1.082 222 F CA 0.648 58.583 58.000 -0.108 0.000 1.313 222 F CB -1.137 37.849 39.000 -0.022 0.000 1.024 222 F HN 0.317 nan 8.300 nan 0.000 0.495 223 Y N -0.880 119.351 120.300 -0.114 0.000 2.333 223 Y HA -0.114 4.450 4.550 0.024 0.000 0.290 223 Y C 1.976 177.654 175.900 -0.370 0.000 1.144 223 Y CA 0.986 58.744 58.100 -0.570 0.000 1.228 223 Y CB -1.415 36.309 38.460 -1.226 0.000 0.985 223 Y HN 0.039 nan 8.280 nan 0.000 0.542 224 L N -0.091 120.551 121.223 -0.968 0.000 2.056 224 L HA -0.153 4.200 4.340 0.022 0.000 0.207 224 L C 2.504 179.115 176.870 -0.431 0.000 1.078 224 L CA 1.044 55.513 54.840 -0.617 0.000 0.749 224 L CB -0.587 41.089 42.059 -0.638 0.000 0.901 224 L HN 0.194 nan 8.230 nan 0.000 0.433 225 V N -0.264 119.303 119.914 -0.578 0.000 2.358 225 V HA -0.299 3.834 4.120 0.022 0.000 0.246 225 V C 2.145 178.219 176.094 -0.033 0.000 1.047 225 V CA 2.057 63.992 62.300 -0.608 0.000 1.035 225 V CB -0.538 31.001 31.823 -0.474 0.000 0.658 225 V HN 0.468 nan 8.190 nan 0.000 0.452 226 D N -0.554 119.865 120.400 0.032 0.000 2.097 226 D HA -0.255 4.399 4.640 0.022 0.000 0.195 226 D C 2.199 178.706 176.300 0.344 0.000 0.989 226 D CA 1.681 55.811 54.000 0.216 0.000 0.827 226 D CB -0.282 40.676 40.800 0.263 0.000 0.966 226 D HN 0.566 nan 8.370 nan 0.000 0.456 227 H N -1.479 117.755 119.070 0.274 0.000 2.353 227 H HA -0.156 4.414 4.556 0.023 0.000 0.300 227 H C 1.922 177.392 175.328 0.238 0.000 1.090 227 H CA 1.660 57.886 56.048 0.297 0.000 1.327 227 H CB -0.471 29.486 29.762 0.325 0.000 1.383 227 H HN 0.404 nan 8.280 nan 0.000 0.508 228 W N 1.178 122.548 121.300 0.117 0.000 2.363 228 W HA -0.180 4.488 4.660 0.013 0.000 0.296 228 W C 2.584 179.183 176.519 0.133 0.000 1.212 228 W CA 1.292 58.717 57.345 0.133 0.000 1.260 228 W CB -0.857 28.776 29.460 0.289 0.000 1.131 228 W HN 0.330 nan 8.180 nan 0.000 0.530 229 W N 1.595 122.876 121.300 -0.032 0.000 2.363 229 W HA -0.221 4.447 4.660 0.014 0.000 0.296 229 W C 1.652 177.991 176.519 -0.300 0.000 1.212 229 W CA 1.851 59.079 57.345 -0.195 0.000 1.260 229 W CB -0.125 29.337 29.460 0.003 0.000 1.131 229 W HN -0.062 nan 8.180 nan 0.000 0.530 230 K N -1.082 119.223 120.400 -0.158 0.000 2.137 230 K HA -0.067 4.266 4.320 0.022 0.000 0.202 230 K C 1.934 178.323 176.600 -0.352 0.000 1.052 230 K CA 1.853 57.993 56.287 -0.244 0.000 0.961 230 K CB -0.215 32.227 32.500 -0.096 0.000 0.741 230 K HN 0.132 nan 8.250 nan 0.000 0.452 231 T N -4.448 109.851 114.554 -0.425 0.000 2.954 231 T HA 0.220 4.583 4.350 0.022 0.000 0.252 231 T C 1.381 175.864 174.700 -0.361 0.000 0.983 231 T CA 0.534 62.407 62.100 -0.377 0.000 0.941 231 T CB 0.931 69.541 68.868 -0.429 0.000 1.141 231 T HN 0.266 nan 8.240 nan 0.000 0.500 232 G N 1.364 109.839 108.800 -0.541 0.000 2.179 232 G HA2 -0.218 3.755 3.960 0.022 0.000 0.260 232 G HA3 -0.218 3.755 3.960 0.022 0.000 0.260 232 G C -0.265 174.634 174.900 -0.003 0.000 0.977 232 G CA 0.142 44.917 45.100 -0.542 0.000 0.641 232 G HN 0.677 nan 8.290 nan 0.000 0.533 233 E N 0.661 120.929 120.200 0.113 0.000 2.259 233 E HA 0.445 4.808 4.350 0.022 0.000 0.281 233 E C 1.522 178.514 176.600 0.655 0.000 1.027 233 E CA 0.251 56.873 56.400 0.370 0.000 0.838 233 E CB 0.719 30.639 29.700 0.367 0.000 1.066 233 E HN 0.329 nan 8.360 nan 0.000 0.401 234 T N -0.217 114.722 114.554 0.640 0.000 3.129 234 T HA -0.004 4.359 4.350 0.022 0.000 0.251 234 T C 0.115 175.174 174.700 0.598 0.000 1.117 234 T CA 0.214 62.718 62.100 0.674 0.000 1.034 234 T CB -0.101 69.119 68.868 0.587 0.000 0.968 234 T HN 0.466 nan 8.240 nan 0.000 0.526 235 H N -0.292 119.002 119.070 0.374 0.000 3.029 235 H HA 0.603 5.172 4.556 0.021 0.000 0.358 235 H C -1.707 173.732 175.328 0.184 0.000 1.129 235 H CA -1.440 54.748 56.048 0.233 0.000 1.230 235 H CB 1.109 30.957 29.762 0.143 0.000 1.827 235 H HN 0.176 nan 8.280 nan 0.000 0.530 236 I N 1.145 121.360 120.570 -0.591 0.000 3.042 236 I HA 0.427 4.610 4.170 0.022 0.000 0.310 236 I C 0.120 175.884 176.117 -0.589 0.000 1.117 236 I CA -1.134 59.855 61.300 -0.517 0.000 1.003 236 I CB 1.823 39.582 38.000 -0.403 0.000 1.228 236 I HN 0.534 nan 8.210 nan 0.000 0.443 237 S N 1.500 117.058 115.700 -0.236 0.000 2.562 237 S HA 0.180 4.663 4.470 0.022 0.000 0.281 237 S C 1.080 175.662 174.600 -0.030 0.000 1.333 237 S CA -0.217 57.954 58.200 -0.048 0.000 1.052 237 S CB 0.517 63.724 63.200 0.012 0.000 0.884 237 S HN 0.667 nan 8.310 nan 0.000 0.506 238 K N 3.138 123.502 120.400 -0.060 0.000 2.152 238 K HA -0.136 4.197 4.320 0.022 0.000 0.206 238 K C 1.831 178.344 176.600 -0.146 0.000 1.048 238 K CA 1.491 57.591 56.287 -0.310 0.000 0.933 238 K CB -0.125 32.190 32.500 -0.309 0.000 0.721 238 K HN 0.608 nan 8.250 nan 0.000 0.447 239 K N 0.680 121.044 120.400 -0.060 0.000 2.155 239 K HA -0.085 4.249 4.320 0.022 0.000 0.203 239 K C 1.241 177.834 176.600 -0.010 0.000 1.052 239 K CA 1.240 57.510 56.287 -0.029 0.000 0.948 239 K CB 0.067 32.559 32.500 -0.013 0.000 0.728 239 K HN 0.065 nan 8.250 nan 0.000 0.448 240 D N -0.337 120.061 120.400 -0.004 0.000 2.347 240 D HA -0.059 4.594 4.640 0.022 0.000 0.213 240 D C 0.394 176.698 176.300 0.008 0.000 0.985 240 D CA 0.313 54.312 54.000 -0.003 0.000 0.879 240 D CB -0.026 40.767 40.800 -0.012 0.000 0.919 240 D HN 0.088 nan 8.370 nan 0.000 0.526 241 Y N 0.000 120.240 120.300 -0.100 0.000 2.660 241 Y HA 0.000 4.563 4.550 0.021 0.000 0.201 241 Y CA 0.000 58.063 58.100 -0.062 0.000 1.940 241 Y CB 0.000 38.419 38.460 -0.069 0.000 1.050 241 Y HN 0.000 nan 8.280 nan 0.000 0.758