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_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 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 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 I N 2.063 122.630 120.570 -0.004 0.000 2.441 2 I HA 0.362 4.543 4.170 0.019 0.000 0.287 2 I C 0.778 176.895 176.117 -0.000 0.000 1.049 2 I CA 0.627 61.924 61.300 -0.004 0.000 1.381 2 I CB 1.599 39.599 38.000 0.000 0.000 1.409 2 I HN 0.808 nan 8.210 nan 0.000 0.523 3 S N 3.417 119.115 115.700 -0.003 0.000 2.566 3 S HA -0.001 4.481 4.470 0.019 0.000 0.280 3 S C -0.311 174.295 174.600 0.011 0.000 1.343 3 S CA -0.428 57.773 58.200 0.002 0.000 1.036 3 S CB 0.017 63.215 63.200 -0.002 0.000 0.866 3 S HN 0.510 nan 8.310 nan 0.000 0.526 4 D N 2.913 123.321 120.400 0.013 0.000 2.470 4 D HA 0.316 4.968 4.640 0.019 0.000 0.226 4 D C -0.281 176.037 176.300 0.029 0.000 1.196 4 D CA 0.240 54.252 54.000 0.020 0.000 0.979 4 D CB 0.553 41.363 40.800 0.017 0.000 1.059 4 D HN 0.212 nan 8.370 nan 0.000 0.515 5 S N 1.287 117.011 115.700 0.040 0.000 2.713 5 S HA 0.408 4.889 4.470 0.019 0.000 0.283 5 S C 0.648 175.294 174.600 0.076 0.000 1.161 5 S CA -0.861 57.375 58.200 0.061 0.000 0.999 5 S CB 0.943 64.185 63.200 0.071 0.000 1.039 5 S HN 0.363 nan 8.310 nan 0.000 0.548 6 M N 1.869 121.531 119.600 0.103 0.000 2.219 6 M HA 0.134 4.625 4.480 0.019 0.000 0.307 6 M C 0.766 177.136 176.300 0.116 0.000 1.116 6 M CA 0.128 55.489 55.300 0.101 0.000 1.181 6 M CB 0.028 32.693 32.600 0.109 0.000 1.410 6 M HN 0.804 nan 8.290 nan 0.000 0.454 7 T N -2.171 112.411 114.554 0.046 0.000 2.938 7 T HA 0.384 4.745 4.350 0.019 0.000 0.285 7 T C 0.895 175.528 174.700 -0.111 0.000 1.028 7 T CA -1.127 60.984 62.100 0.018 0.000 1.005 7 T CB 1.159 70.018 68.868 -0.016 0.000 1.157 7 T HN 0.372 nan 8.240 nan 0.000 0.550 8 V N 0.951 120.759 119.914 -0.176 0.000 2.392 8 V HA -0.123 4.009 4.120 0.019 0.000 0.249 8 V C 2.917 178.736 176.094 -0.458 0.000 1.059 8 V CA 1.864 63.902 62.300 -0.435 0.000 1.051 8 V CB -0.885 30.667 31.823 -0.453 0.000 0.658 8 V HN 0.866 nan 8.190 nan 0.000 0.455 9 E N 0.127 120.152 120.200 -0.291 0.000 2.110 9 E HA -0.213 4.148 4.350 0.019 0.000 0.193 9 E C 2.252 178.738 176.600 -0.189 0.000 0.988 9 E CA 1.339 57.608 56.400 -0.218 0.000 0.804 9 E CB -0.080 29.569 29.700 -0.085 0.000 0.745 9 E HN 0.726 nan 8.360 nan 0.000 0.458 10 E N 0.077 120.177 120.200 -0.167 0.000 2.107 10 E HA -0.092 4.270 4.350 0.019 0.000 0.191 10 E C 2.172 178.658 176.600 -0.190 0.000 0.982 10 E CA 0.334 56.647 56.400 -0.145 0.000 0.809 10 E CB 0.039 29.715 29.700 -0.040 0.000 0.756 10 E HN 0.187 nan 8.360 nan 0.000 0.459 11 I N 1.320 121.723 120.570 -0.279 0.000 2.208 11 I HA -0.277 3.904 4.170 0.019 0.000 0.245 11 I C 2.308 178.189 176.117 -0.394 0.000 1.097 11 I CA 1.452 62.527 61.300 -0.375 0.000 1.363 11 I CB -0.772 36.741 38.000 -0.812 0.000 1.051 11 I HN 0.134 nan 8.210 nan 0.000 0.413 12 R N 0.202 120.361 120.500 -0.567 0.000 2.083 12 R HA -0.212 4.140 4.340 0.019 0.000 0.237 12 R C 2.273 178.373 176.300 -0.334 0.000 1.137 12 R CA 1.269 56.921 56.100 -0.747 0.000 0.951 12 R CB -0.616 28.868 30.300 -1.360 0.000 0.851 12 R HN 0.212 nan 8.270 nan 0.000 0.434 13 L N 0.353 121.513 121.223 -0.106 0.000 2.012 13 L HA -0.199 4.153 4.340 0.019 0.000 0.210 13 L C 1.836 178.707 176.870 0.000 0.000 1.073 13 L CA 1.960 56.911 54.840 0.186 0.000 0.748 13 L CB -0.486 41.580 42.059 0.013 0.000 0.891 13 L HN 0.194 nan 8.230 nan 0.000 0.431 14 H N -1.440 117.633 119.070 0.006 0.000 2.423 14 H HA -0.070 4.489 4.556 0.005 0.000 0.297 14 H C 2.185 177.451 175.328 -0.103 0.000 1.075 14 H CA 1.579 57.595 56.048 -0.053 0.000 1.342 14 H CB -0.042 29.668 29.762 -0.086 0.000 1.395 14 H HN 0.301 nan 8.280 nan 0.000 0.530 15 L N -0.544 120.672 121.223 -0.011 0.000 2.109 15 L HA -0.062 4.289 4.340 0.019 0.000 0.207 15 L C 2.730 179.512 176.870 -0.147 0.000 1.086 15 L CA 0.958 55.761 54.840 -0.063 0.000 0.760 15 L CB -0.398 41.658 42.059 -0.004 0.000 0.910 15 L HN 0.387 nan 8.230 nan 0.000 0.437 16 G N -0.285 108.462 108.800 -0.089 0.000 2.422 16 G HA2 -0.191 3.781 3.960 0.019 0.000 0.218 16 G HA3 -0.191 3.781 3.960 0.019 0.000 0.218 16 G C 1.508 175.884 174.900 -0.874 0.000 1.140 16 G CA 0.203 45.099 45.100 -0.341 0.000 0.775 16 G HN 0.082 nan 8.290 nan 0.000 0.545 17 L N 1.250 122.153 121.223 -0.533 0.000 2.056 17 L HA 0.176 4.528 4.340 0.019 0.000 0.207 17 L C 3.208 179.870 176.870 -0.347 0.000 1.078 17 L CA 1.520 56.107 54.840 -0.422 0.000 0.749 17 L CB -1.200 40.786 42.059 -0.121 0.000 0.901 17 L HN 0.290 nan 8.230 nan 0.000 0.433 18 A N -0.928 121.727 122.820 -0.275 0.000 1.933 18 A HA -0.207 4.125 4.320 0.019 0.000 0.218 18 A C 2.268 179.607 177.584 -0.407 0.000 1.175 18 A CA 1.754 53.625 52.037 -0.276 0.000 0.628 18 A CB -0.725 18.155 19.000 -0.199 0.000 0.814 18 A HN 0.358 nan 8.150 nan 0.000 0.444 19 L N -0.050 120.896 121.223 -0.462 0.000 2.109 19 L HA -0.061 4.290 4.340 0.019 0.000 0.207 19 L C 2.282 178.877 176.870 -0.459 0.000 1.086 19 L CA 2.454 56.970 54.840 -0.540 0.000 0.760 19 L CB -0.483 41.221 42.059 -0.592 0.000 0.910 19 L HN 0.448 nan 8.230 nan 0.000 0.437 20 K N -0.247 119.858 120.400 -0.491 0.000 2.103 20 K HA -0.215 4.117 4.320 0.019 0.000 0.207 20 K C 1.519 177.964 176.600 -0.258 0.000 1.048 20 K CA 1.951 58.013 56.287 -0.375 0.000 0.930 20 K CB -0.065 32.142 32.500 -0.487 0.000 0.716 20 K HN 0.478 nan 8.250 nan 0.000 0.444 21 E N 0.137 120.157 120.200 -0.300 0.000 2.479 21 E HA 0.006 4.367 4.350 0.019 0.000 0.193 21 E C -0.591 175.799 176.600 -0.350 0.000 1.049 21 E CA -0.088 56.161 56.400 -0.251 0.000 0.870 21 E CB 0.418 29.994 29.700 -0.206 0.000 0.944 21 E HN 0.118 nan 8.360 nan 0.000 0.492 22 K N 1.247 121.313 120.400 -0.555 0.000 3.077 22 K HA -0.185 4.146 4.320 0.019 0.000 0.264 22 K C -0.699 175.290 176.600 -1.017 0.000 1.008 22 K CA 0.603 56.261 56.287 -1.050 0.000 0.740 22 K CB -1.262 30.925 32.500 -0.522 0.000 1.273 22 K HN 0.082 nan 8.250 nan 0.000 0.477 23 D N 0.804 120.757 120.400 -0.745 0.000 2.608 23 D HA 0.073 4.725 4.640 0.019 0.000 0.224 23 D C -0.624 175.489 176.300 -0.311 0.000 1.123 23 D CA -0.096 53.657 54.000 -0.412 0.000 1.030 23 D CB -0.190 40.455 40.800 -0.259 0.000 1.093 23 D HN 0.036 nan 8.370 nan 0.000 0.497 24 F N 0.812 120.741 119.950 -0.035 0.000 2.379 24 F HA 0.433 4.972 4.527 0.020 0.000 0.332 24 F C 0.633 176.439 175.800 0.009 0.000 1.096 24 F CA -1.076 56.929 58.000 0.008 0.000 1.105 24 F CB 1.363 40.396 39.000 0.055 0.000 1.189 24 F HN -0.167 nan 8.300 nan 0.000 0.515 25 V N 2.751 122.806 119.914 0.234 0.000 2.709 25 V HA 0.379 4.510 4.120 0.019 0.000 0.308 25 V C -0.687 175.449 176.094 0.070 0.000 1.062 25 V CA -1.046 61.316 62.300 0.103 0.000 0.901 25 V CB 2.058 33.904 31.823 0.038 0.000 1.003 25 V HN 0.466 nan 8.190 nan 0.000 0.425 26 V N 3.284 123.222 119.914 0.041 0.000 2.427 26 V HA 0.156 4.287 4.120 0.019 0.000 0.268 26 V C 0.350 176.440 176.094 -0.007 0.000 1.046 26 V CA -0.072 62.240 62.300 0.019 0.000 0.970 26 V CB 1.015 32.850 31.823 0.019 0.000 1.001 26 V HN 1.002 nan 8.190 nan 0.000 0.476 27 D N 3.783 124.179 120.400 -0.007 0.000 2.361 27 D HA 0.064 4.715 4.640 0.019 0.000 0.239 27 D C 1.469 177.775 176.300 0.011 0.000 1.200 27 D CA -0.075 53.922 54.000 -0.005 0.000 0.915 27 D CB 0.819 41.671 40.800 0.086 0.000 1.170 27 D HN 0.653 nan 8.370 nan 0.000 0.444 28 K N -0.622 119.786 120.400 0.014 0.000 2.283 28 K HA -0.131 4.200 4.320 0.019 0.000 0.202 28 K C 1.378 177.993 176.600 0.024 0.000 1.048 28 K CA 1.489 57.786 56.287 0.016 0.000 0.948 28 K CB -0.466 32.045 32.500 0.018 0.000 0.742 28 K HN 0.474 nan 8.250 nan 0.000 0.458 29 T N -3.239 111.334 114.554 0.033 0.000 3.118 29 T HA 0.204 4.565 4.350 0.019 0.000 0.260 29 T C 1.504 176.207 174.700 0.005 0.000 1.139 29 T CA 0.424 62.532 62.100 0.014 0.000 1.085 29 T CB 0.016 68.882 68.868 -0.003 0.000 0.934 29 T HN 0.529 nan 8.240 nan 0.000 0.518 30 G N 0.098 108.904 108.800 0.010 0.000 2.176 30 G HA2 -0.209 3.762 3.960 0.019 0.000 0.232 30 G HA3 -0.209 3.762 3.960 0.019 0.000 0.232 30 G C 0.085 174.981 174.900 -0.006 0.000 0.986 30 G CA -0.046 45.054 45.100 0.001 0.000 0.643 30 G HN 0.720 nan 8.290 nan 0.000 0.522 31 V N 1.196 121.110 119.914 0.001 0.000 2.743 31 V HA 0.554 4.686 4.120 0.019 0.000 0.301 31 V C 0.828 176.914 176.094 -0.014 0.000 1.057 31 V CA -0.658 61.630 62.300 -0.018 0.000 1.006 31 V CB 1.341 33.154 31.823 -0.018 0.000 1.024 31 V HN 0.284 nan 8.190 nan 0.000 0.473 32 K N 2.677 123.034 120.400 -0.071 0.000 2.295 32 K HA 0.423 4.754 4.320 0.019 0.000 0.270 32 K C -0.177 176.427 176.600 0.007 0.000 1.011 32 K CA -0.046 56.211 56.287 -0.049 0.000 0.953 32 K CB 1.001 33.391 32.500 -0.183 0.000 0.956 32 K HN 0.892 nan 8.250 nan 0.000 0.477 33 T N -0.747 113.887 114.554 0.134 0.000 2.900 33 T HA 0.577 4.938 4.350 0.019 0.000 0.295 33 T C 0.052 174.980 174.700 0.380 0.000 1.044 33 T CA -1.077 61.145 62.100 0.203 0.000 0.995 33 T CB 0.811 69.633 68.868 -0.078 0.000 1.072 33 T HN 0.563 nan 8.240 nan 0.000 0.473 34 I N -0.817 119.994 120.570 0.400 0.000 2.783 34 I HA 0.864 5.045 4.170 0.019 0.000 0.312 34 I C -0.291 175.887 176.117 0.102 0.000 0.988 34 I CA -0.830 60.569 61.300 0.165 0.000 1.182 34 I CB 1.623 39.610 38.000 -0.023 0.000 1.368 34 I HN 0.979 nan 8.210 nan 0.000 0.511 35 E N 3.650 123.871 120.200 0.036 0.000 2.381 35 E HA 0.500 4.861 4.350 0.019 0.000 0.286 35 E C -2.022 174.578 176.600 -0.001 0.000 0.960 35 E CA -0.670 55.756 56.400 0.044 0.000 0.793 35 E CB 2.491 32.220 29.700 0.048 0.000 1.225 35 E HN 0.732 nan 8.360 nan 0.000 0.420 36 I N 4.643 125.215 120.570 0.002 0.000 2.406 36 I HA 0.367 4.549 4.170 0.019 0.000 0.290 36 I C -0.243 175.876 176.117 0.004 0.000 0.999 36 I CA -0.961 60.326 61.300 -0.021 0.000 1.124 36 I CB 1.308 39.279 38.000 -0.048 0.000 1.289 36 I HN 0.420 nan 8.210 nan 0.000 0.441 37 I N 4.834 125.397 120.570 -0.012 0.000 2.396 37 I HA 0.271 4.452 4.170 0.019 0.000 0.292 37 I C 1.265 177.378 176.117 -0.006 0.000 0.999 37 I CA -0.012 61.286 61.300 -0.003 0.000 1.310 37 I CB 0.859 38.849 38.000 -0.017 0.000 1.404 37 I HN 0.927 nan 8.210 nan 0.000 0.496 38 G N 4.889 113.693 108.800 0.007 0.000 2.249 38 G HA2 -0.192 3.779 3.960 0.019 0.000 0.273 38 G HA3 -0.192 3.779 3.960 0.019 0.000 0.273 38 G C 0.569 175.485 174.900 0.027 0.000 1.036 38 G CA 0.260 45.363 45.100 0.005 0.000 0.824 38 G HN 1.058 nan 8.290 nan 0.000 0.504 39 A N -0.476 122.383 122.820 0.066 0.000 2.540 39 A HA 0.612 4.944 4.320 0.019 0.000 0.239 39 A C 0.847 178.548 177.584 0.196 0.000 1.061 39 A CA 1.268 53.388 52.037 0.139 0.000 0.758 39 A CB 0.617 19.742 19.000 0.209 0.000 0.991 39 A HN 1.773 nan 8.150 nan 0.000 0.502 40 S N 1.772 117.610 115.700 0.231 0.000 2.668 40 S HA 0.741 5.222 4.470 0.019 0.000 0.277 40 S C -0.983 173.798 174.600 0.302 0.000 1.170 40 S CA -0.602 57.708 58.200 0.183 0.000 0.994 40 S CB 0.185 63.424 63.200 0.064 0.000 1.051 40 S HN 1.421 nan 8.310 nan 0.000 0.484 41 F N 1.733 121.729 119.950 0.076 0.000 2.654 41 F HA 0.731 5.266 4.527 0.013 0.000 0.308 41 F C -1.316 174.541 175.800 0.094 0.000 1.108 41 F CA -1.298 56.730 58.000 0.047 0.000 0.957 41 F CB 0.600 39.589 39.000 -0.018 0.000 1.309 41 F HN 0.173 nan 8.300 nan 0.000 0.446 42 V N 2.430 122.444 119.914 0.165 0.000 2.470 42 V HA 0.491 4.623 4.120 0.019 0.000 0.276 42 V C 0.708 176.895 176.094 0.156 0.000 1.040 42 V CA -0.149 62.209 62.300 0.098 0.000 1.008 42 V CB 0.682 32.559 31.823 0.089 0.000 0.990 42 V HN 1.047 nan 8.190 nan 0.000 0.477 43 A N 4.205 127.090 122.820 0.109 0.000 2.906 43 A HA 0.241 4.573 4.320 0.019 0.000 0.289 43 A C 0.970 178.586 177.584 0.053 0.000 1.675 43 A CA -0.212 51.901 52.037 0.128 0.000 1.372 43 A CB -0.465 18.649 19.000 0.191 0.000 1.091 43 A HN 0.936 nan 8.150 nan 0.000 0.579 44 D N 0.841 121.248 120.400 0.013 0.000 2.363 44 D HA 0.060 4.712 4.640 0.019 0.000 0.214 44 D C 0.092 176.340 176.300 -0.086 0.000 1.093 44 D CA 0.291 54.286 54.000 -0.008 0.000 0.837 44 D CB 0.371 41.176 40.800 0.008 0.000 0.948 44 D HN 0.613 nan 8.370 nan 0.000 0.507 45 E N 0.171 120.252 120.200 -0.199 0.000 2.367 45 E HA 0.258 4.620 4.350 0.019 0.000 0.273 45 E C -2.241 174.102 176.600 -0.427 0.000 0.903 45 E CA -1.929 54.310 56.400 -0.270 0.000 0.764 45 E CB 2.788 32.257 29.700 -0.386 0.000 1.252 45 E HN -0.163 nan 8.360 nan 0.000 0.446 46 P HA 0.078 nan 4.420 nan 0.000 0.255 46 P C -0.588 176.763 177.300 0.086 0.000 1.248 46 P CA 0.476 63.409 63.100 -0.278 0.000 0.807 46 P CB -0.053 31.762 31.700 0.191 0.000 1.150 47 F N -3.323 116.628 119.950 0.002 0.000 2.713 47 F HA 0.470 5.012 4.527 0.025 0.000 0.311 47 F C 0.209 175.966 175.800 -0.072 0.000 1.141 47 F CA -1.265 56.807 58.000 0.119 0.000 0.939 47 F CB -0.135 38.894 39.000 0.047 0.000 1.325 47 F HN -0.391 nan 8.300 nan 0.000 0.453 48 I N -0.508 119.883 120.570 -0.298 0.000 3.196 48 I HA 0.296 4.477 4.170 0.019 0.000 0.248 48 I C -0.559 175.063 176.117 -0.825 0.000 1.105 48 I CA 0.245 61.073 61.300 -0.788 0.000 1.482 48 I CB 0.254 37.755 38.000 -0.833 0.000 1.400 48 I HN 0.336 nan 8.210 nan 0.000 0.464 49 F N 0.391 120.300 119.950 -0.068 0.000 2.593 49 F HA 0.698 5.237 4.527 0.020 0.000 0.320 49 F C 0.646 176.530 175.800 0.141 0.000 1.060 49 F CA -0.655 57.362 58.000 0.030 0.000 0.940 49 F CB 1.435 40.355 39.000 -0.133 0.000 1.268 49 F HN 0.237 nan 8.300 nan 0.000 0.475 50 G N 0.446 109.476 108.800 0.382 0.000 2.526 50 G HA2 0.443 4.414 3.960 0.019 0.000 0.250 50 G HA3 0.443 4.414 3.960 0.019 0.000 0.250 50 G C -1.723 173.162 174.900 -0.024 0.000 1.289 50 G CA -0.519 44.725 45.100 0.239 0.000 0.947 50 G HN 1.272 nan 8.290 nan 0.000 0.517 51 A N -0.958 121.733 122.820 -0.216 0.000 2.355 51 A HA 0.840 5.171 4.320 0.019 0.000 0.324 51 A C -0.013 177.409 177.584 -0.271 0.000 1.117 51 A CA -0.561 51.193 52.037 -0.472 0.000 0.785 51 A CB 1.286 19.876 19.000 -0.684 0.000 1.254 51 A HN 1.340 nan 8.150 nan 0.000 0.453 52 L N 2.095 123.126 121.223 -0.319 0.000 2.361 52 L HA 0.227 4.578 4.340 0.019 0.000 0.278 52 L C 0.695 177.542 176.870 -0.039 0.000 1.113 52 L CA 0.049 54.812 54.840 -0.129 0.000 0.849 52 L CB 0.511 42.493 42.059 -0.128 0.000 1.155 52 L HN 0.828 nan 8.230 nan 0.000 0.452 53 N N 2.797 121.526 118.700 0.048 0.000 2.816 53 N HA 0.089 4.841 4.740 0.019 0.000 0.236 53 N C 0.035 175.609 175.510 0.106 0.000 1.076 53 N CA -0.495 52.601 53.050 0.077 0.000 0.902 53 N CB 0.673 39.227 38.487 0.112 0.000 1.149 53 N HN 0.634 nan 8.380 nan 0.000 0.506 54 D N 1.406 121.849 120.400 0.071 0.000 2.264 54 D HA -0.186 4.466 4.640 0.019 0.000 0.208 54 D C 1.492 177.821 176.300 0.050 0.000 0.966 54 D CA 0.726 54.767 54.000 0.068 0.000 0.864 54 D CB 0.397 41.231 40.800 0.056 0.000 0.933 54 D HN 0.706 nan 8.370 nan 0.000 0.499 55 E N 0.806 121.038 120.200 0.054 0.000 2.031 55 E HA -0.221 4.140 4.350 0.019 0.000 0.193 55 E C 2.053 178.661 176.600 0.014 0.000 0.994 55 E CA 0.815 57.237 56.400 0.036 0.000 0.800 55 E CB -0.322 29.407 29.700 0.048 0.000 0.752 55 E HN 0.309 nan 8.360 nan 0.000 0.447 56 Y N 1.255 121.554 120.300 -0.003 0.000 2.163 56 Y HA -0.125 4.436 4.550 0.018 0.000 0.288 56 Y C 2.320 178.218 175.900 -0.002 0.000 1.136 56 Y CA 1.698 59.790 58.100 -0.014 0.000 1.147 56 Y CB -0.396 38.050 38.460 -0.023 0.000 0.987 56 Y HN -0.000 nan 8.280 nan 0.000 0.509 57 I N 0.140 120.617 120.570 -0.155 0.000 2.264 57 I HA -0.322 3.860 4.170 0.019 0.000 0.248 57 I C 2.394 178.405 176.117 -0.177 0.000 1.111 57 I CA 1.705 62.925 61.300 -0.132 0.000 1.382 57 I CB -0.375 37.668 38.000 0.073 0.000 1.060 57 I HN 0.265 nan 8.210 nan 0.000 0.418 58 Q N 1.253 120.976 119.800 -0.128 0.000 2.119 58 Q HA -0.152 4.199 4.340 0.019 0.000 0.201 58 Q C 2.170 178.074 176.000 -0.160 0.000 0.972 58 Q CA 1.638 57.381 55.803 -0.100 0.000 0.847 58 Q CB -0.105 28.608 28.738 -0.043 0.000 0.903 58 Q HN 0.353 nan 8.270 nan 0.000 0.433 59 R N -0.175 120.182 120.500 -0.239 0.000 2.092 59 R HA -0.105 4.246 4.340 0.019 0.000 0.231 59 R C 2.246 178.353 176.300 -0.323 0.000 1.119 59 R CA 1.460 57.407 56.100 -0.255 0.000 0.970 59 R CB -0.217 29.921 30.300 -0.271 0.000 0.864 59 R HN 0.407 nan 8.270 nan 0.000 0.440 60 E N 0.741 120.635 120.200 -0.510 0.000 2.152 60 E HA -0.159 4.202 4.350 0.019 0.000 0.192 60 E C 1.867 178.136 176.600 -0.553 0.000 0.983 60 E CA 0.459 56.538 56.400 -0.535 0.000 0.818 60 E CB 0.098 29.434 29.700 -0.607 0.000 0.758 60 E HN 0.123 nan 8.360 nan 0.000 0.467 61 L N 1.337 122.371 121.223 -0.314 0.000 2.046 61 L HA -0.172 4.179 4.340 0.019 0.000 0.208 61 L C 2.050 178.892 176.870 -0.048 0.000 1.077 61 L CA 1.757 56.515 54.840 -0.136 0.000 0.747 61 L CB -0.212 41.780 42.059 -0.111 0.000 0.896 61 L HN 0.038 nan 8.230 nan 0.000 0.432 62 E N -1.000 119.166 120.200 -0.058 0.000 2.110 62 E HA -0.259 4.102 4.350 0.019 0.000 0.193 62 E C 1.825 178.473 176.600 0.080 0.000 0.988 62 E CA 1.287 57.692 56.400 0.009 0.000 0.804 62 E CB -0.565 29.127 29.700 -0.013 0.000 0.745 62 E HN 0.720 nan 8.360 nan 0.000 0.458 63 W N 0.890 122.071 121.300 -0.197 0.000 2.358 63 W HA -0.219 4.451 4.660 0.018 0.000 0.303 63 W C 1.828 178.333 176.519 -0.024 0.000 1.208 63 W CA 1.230 58.466 57.345 -0.182 0.000 1.274 63 W CB -0.668 28.579 29.460 -0.354 0.000 1.138 63 W HN 0.052 nan 8.180 nan 0.000 0.515 64 Y N 0.907 121.126 120.300 -0.135 0.000 2.165 64 Y HA -0.199 4.362 4.550 0.018 0.000 0.286 64 Y C 2.344 178.290 175.900 0.077 0.000 1.155 64 Y CA 1.728 59.673 58.100 -0.258 0.000 1.164 64 Y CB -1.373 36.870 38.460 -0.362 0.000 0.978 64 Y HN 0.011 nan 8.280 nan 0.000 0.513 65 K N -0.038 120.560 120.400 0.330 0.000 2.147 65 K HA -0.136 4.195 4.320 0.019 0.000 0.205 65 K C 2.280 178.948 176.600 0.113 0.000 1.049 65 K CA 1.501 57.933 56.287 0.241 0.000 0.936 65 K CB -0.253 32.308 32.500 0.101 0.000 0.722 65 K HN 0.326 nan 8.250 nan 0.000 0.446 66 S N 0.729 116.480 115.700 0.084 0.000 2.453 66 S HA -0.093 4.388 4.470 0.019 0.000 0.231 66 S C 0.565 175.203 174.600 0.062 0.000 1.005 66 S CA 0.715 58.952 58.200 0.061 0.000 0.949 66 S CB -0.185 63.065 63.200 0.083 0.000 0.774 66 S HN 0.255 nan 8.310 nan 0.000 0.510 67 K N 0.354 120.780 120.400 0.044 0.000 3.281 67 K HA -0.139 4.192 4.320 0.019 0.000 0.295 67 K C -0.047 176.576 176.600 0.039 0.000 1.233 67 K CA 0.746 57.082 56.287 0.082 0.000 0.866 67 K CB -2.482 30.127 32.500 0.183 0.000 1.265 67 K HN 0.473 nan 8.250 nan 0.000 0.482 68 S N 0.581 116.227 115.700 -0.091 0.000 2.545 68 S HA 0.353 4.835 4.470 0.019 0.000 0.275 68 S C 0.962 175.483 174.600 -0.132 0.000 1.299 68 S CA -0.680 57.534 58.200 0.024 0.000 1.048 68 S CB 0.629 63.954 63.200 0.207 0.000 0.938 68 S HN 0.322 nan 8.310 nan 0.000 0.496 69 L N 4.484 125.632 121.223 -0.126 0.000 2.629 69 L HA 0.336 4.687 4.340 0.019 0.000 0.230 69 L C -0.830 175.750 176.870 -0.484 0.000 1.151 69 L CA -0.048 54.557 54.840 -0.392 0.000 0.924 69 L CB -0.284 41.404 42.059 -0.618 0.000 1.137 69 L HN 0.522 nan 8.230 nan 0.000 0.457 70 F N -1.277 118.747 119.950 0.123 0.000 2.482 70 F HA 0.203 4.741 4.527 0.019 0.000 0.331 70 F C 1.128 177.012 175.800 0.140 0.000 1.115 70 F CA -0.864 57.203 58.000 0.111 0.000 0.955 70 F CB 1.508 40.541 39.000 0.054 0.000 1.136 70 F HN -0.266 nan 8.300 nan 0.000 0.452 71 V N 0.275 120.244 119.914 0.092 0.000 2.970 71 V HA -0.106 4.026 4.120 0.019 0.000 0.260 71 V C 1.912 177.841 176.094 -0.275 0.000 1.100 71 V CA 1.472 63.612 62.300 -0.266 0.000 1.122 71 V CB -0.652 31.041 31.823 -0.217 0.000 0.721 71 V HN 0.885 nan 8.190 nan 0.000 0.483 72 K N 0.340 120.710 120.400 -0.050 0.000 2.288 72 K HA -0.126 4.205 4.320 0.019 0.000 0.201 72 K C 1.403 177.953 176.600 -0.083 0.000 1.048 72 K CA 1.313 57.562 56.287 -0.063 0.000 0.956 72 K CB -0.116 32.384 32.500 -0.001 0.000 0.746 72 K HN 0.470 nan 8.250 nan 0.000 0.461 73 D N 0.878 121.266 120.400 -0.019 0.000 2.363 73 D HA -0.003 4.648 4.640 0.019 0.000 0.226 73 D C 0.221 176.476 176.300 -0.076 0.000 1.020 73 D CA 0.421 54.446 54.000 0.041 0.000 0.892 73 D CB 0.034 40.978 40.800 0.240 0.000 0.900 73 D HN 0.269 nan 8.370 nan 0.000 0.531 74 I N 2.403 122.688 120.570 -0.475 0.000 2.587 74 I HA 0.028 4.209 4.170 0.019 0.000 0.284 74 I C -2.007 173.955 176.117 -0.258 0.000 1.134 74 I CA -1.567 59.383 61.300 -0.584 0.000 1.410 74 I CB 0.360 37.832 38.000 -0.880 0.000 1.392 74 I HN -0.373 nan 8.210 nan 0.000 0.545 75 P HA 0.057 nan 4.420 nan 0.000 0.261 75 P C 0.496 177.740 177.300 -0.094 0.000 1.183 75 P CA 0.808 63.852 63.100 -0.095 0.000 0.761 75 P CB 0.471 32.127 31.700 -0.073 0.000 0.785 76 G N 2.791 111.550 108.800 -0.068 0.000 2.542 76 G HA2 -0.234 3.737 3.960 0.019 0.000 0.235 76 G HA3 -0.234 3.737 3.960 0.019 0.000 0.235 76 G C -0.495 174.370 174.900 -0.058 0.000 1.286 76 G CA -0.488 44.581 45.100 -0.051 0.000 0.904 76 G HN 0.650 nan 8.290 nan 0.000 0.577 77 E N 0.554 120.730 120.200 -0.041 0.000 2.265 77 E HA 0.449 4.810 4.350 0.019 0.000 0.272 77 E C 0.481 177.052 176.600 -0.048 0.000 1.067 77 E CA 0.265 56.642 56.400 -0.039 0.000 0.900 77 E CB 0.096 29.782 29.700 -0.023 0.000 1.017 77 E HN 0.485 nan 8.360 nan 0.000 0.431 78 T N 7.441 121.953 114.554 -0.070 0.000 2.867 78 T HA 0.099 4.461 4.350 0.019 0.000 0.297 78 T C -2.229 172.461 174.700 -0.017 0.000 0.989 78 T CA -0.968 61.081 62.100 -0.086 0.000 1.159 78 T CB 0.488 69.287 68.868 -0.115 0.000 0.928 78 T HN 0.444 nan 8.240 nan 0.000 0.538 79 P HA 0.093 nan 4.420 nan 0.000 0.267 79 P C 0.775 178.086 177.300 0.018 0.000 1.200 79 P CA -0.434 62.675 63.100 0.016 0.000 0.772 79 P CB 0.586 32.300 31.700 0.022 0.000 0.855 80 K N 3.344 123.722 120.400 -0.036 0.000 2.209 80 K HA -0.131 4.200 4.320 0.019 0.000 0.204 80 K C 1.545 178.119 176.600 -0.045 0.000 1.048 80 K CA 1.622 57.889 56.287 -0.032 0.000 0.940 80 K CB -0.831 31.640 32.500 -0.048 0.000 0.729 80 K HN 0.489 nan 8.250 nan 0.000 0.451 81 I N -2.706 117.799 120.570 -0.108 0.000 2.361 81 I HA -0.094 4.087 4.170 0.019 0.000 0.251 81 I C 1.623 177.627 176.117 -0.188 0.000 1.133 81 I CA 1.036 62.222 61.300 -0.189 0.000 1.413 81 I CB -0.452 37.361 38.000 -0.312 0.000 1.073 81 I HN 0.139 nan 8.210 nan 0.000 0.424 82 W N 1.180 122.428 121.300 -0.087 0.000 2.576 82 W HA 0.044 4.715 4.660 0.019 0.000 0.270 82 W C 2.721 179.200 176.519 -0.068 0.000 1.255 82 W CA 0.246 57.539 57.345 -0.086 0.000 1.314 82 W CB 0.043 29.394 29.460 -0.181 0.000 1.101 82 W HN 0.122 nan 8.180 nan 0.000 0.595 83 Q N 0.281 120.174 119.800 0.155 0.000 2.083 83 Q HA -0.243 4.109 4.340 0.019 0.000 0.198 83 Q C 2.341 178.379 176.000 0.064 0.000 0.969 83 Q CA 1.734 57.589 55.803 0.086 0.000 0.838 83 Q CB -0.279 28.483 28.738 0.040 0.000 0.900 83 Q HN 0.430 nan 8.270 nan 0.000 0.436 84 Q N -0.750 119.070 119.800 0.033 0.000 2.436 84 Q HA -0.029 4.322 4.340 0.019 0.000 0.209 84 Q C 1.451 177.469 176.000 0.030 0.000 0.965 84 Q CA 0.911 56.723 55.803 0.015 0.000 0.910 84 Q CB 0.213 28.941 28.738 -0.017 0.000 0.980 84 Q HN 0.160 nan 8.270 nan 0.000 0.491 85 V N 0.463 120.409 119.914 0.054 0.000 3.660 85 V HA 0.289 4.420 4.120 0.019 0.000 0.276 85 V C 0.903 177.069 176.094 0.121 0.000 1.317 85 V CA 0.493 62.837 62.300 0.074 0.000 1.097 85 V CB 0.537 32.379 31.823 0.033 0.000 0.863 85 V HN 0.453 nan 8.190 nan 0.000 0.438 86 A N 0.479 123.376 122.820 0.129 0.000 2.287 86 A HA 0.613 4.944 4.320 0.019 0.000 0.273 86 A C 0.860 178.484 177.584 0.066 0.000 1.091 86 A CA 0.460 52.566 52.037 0.115 0.000 0.817 86 A CB 0.551 19.622 19.000 0.118 0.000 1.069 86 A HN 0.501 nan 8.150 nan 0.000 0.492 87 S N -0.083 115.641 115.700 0.040 0.000 2.625 87 S HA 0.185 4.667 4.470 0.019 0.000 0.262 87 S C 1.345 175.969 174.600 0.041 0.000 1.223 87 S CA 0.316 58.531 58.200 0.025 0.000 0.993 87 S CB 0.245 63.443 63.200 -0.002 0.000 1.051 87 S HN 1.609 nan 8.310 nan 0.000 0.562 88 S N -0.059 115.663 115.700 0.035 0.000 2.447 88 S HA 0.017 4.499 4.470 0.019 0.000 0.233 88 S C 1.063 175.699 174.600 0.060 0.000 1.006 88 S CA 0.567 58.790 58.200 0.039 0.000 0.957 88 S CB -0.578 62.639 63.200 0.028 0.000 0.773 88 S HN 0.754 nan 8.310 nan 0.000 0.507 89 K N 0.669 121.122 120.400 0.089 0.000 2.372 89 K HA 0.393 4.724 4.320 0.019 0.000 0.200 89 K C 0.971 177.708 176.600 0.229 0.000 1.022 89 K CA 0.279 56.654 56.287 0.147 0.000 1.125 89 K CB 0.366 32.983 32.500 0.195 0.000 0.855 89 K HN 0.427 nan 8.250 nan 0.000 0.524 90 G N 2.078 110.972 108.800 0.158 0.000 2.136 90 G HA2 -0.308 3.663 3.960 0.019 0.000 0.242 90 G HA3 -0.308 3.663 3.960 0.019 0.000 0.242 90 G C -0.267 174.699 174.900 0.111 0.000 0.989 90 G CA 0.096 45.296 45.100 0.167 0.000 0.682 90 G HN 0.428 nan 8.290 nan 0.000 0.522 91 E N -0.053 120.120 120.200 -0.045 0.000 2.277 91 E HA 0.632 4.993 4.350 0.019 0.000 0.274 91 E C 0.641 177.132 176.600 -0.181 0.000 1.022 91 E CA -0.663 55.507 56.400 -0.384 0.000 0.853 91 E CB 0.627 30.028 29.700 -0.499 0.000 1.086 91 E HN 0.600 nan 8.360 nan 0.000 0.397 92 I N 0.547 120.994 120.570 -0.205 0.000 3.457 92 I HA 0.448 4.629 4.170 0.019 0.000 0.307 92 I C 0.148 176.173 176.117 -0.153 0.000 1.138 92 I CA -0.733 60.544 61.300 -0.039 0.000 0.974 92 I CB 0.985 39.113 38.000 0.214 0.000 1.324 92 I HN 0.358 nan 8.210 nan 0.000 0.485 93 N N -0.349 118.320 118.700 -0.053 0.000 2.516 93 N HA 0.097 4.848 4.740 0.019 0.000 0.197 93 N C 0.343 175.797 175.510 -0.093 0.000 1.064 93 N CA 0.513 53.472 53.050 -0.152 0.000 0.866 93 N CB 0.285 38.737 38.487 -0.059 0.000 1.255 93 N HN 0.607 nan 8.380 nan 0.000 0.447 94 S N 1.811 117.571 115.700 0.100 0.000 3.324 94 S HA 0.108 4.590 4.470 0.019 0.000 0.229 94 S C 0.111 174.662 174.600 -0.081 0.000 1.417 94 S CA -0.403 57.891 58.200 0.156 0.000 1.211 94 S CB -0.788 62.592 63.200 0.299 0.000 1.157 94 S HN 0.193 nan 8.310 nan 0.000 0.491 95 N N 1.387 119.916 118.700 -0.286 0.000 2.420 95 N HA 0.084 4.835 4.740 0.019 0.000 0.249 95 N C 0.126 175.390 175.510 -0.410 0.000 1.033 95 N CA -0.216 52.469 53.050 -0.608 0.000 0.944 95 N CB 0.301 38.308 38.487 -0.800 0.000 1.113 95 N HN 0.193 nan 8.380 nan 0.000 0.502 96 Y N 2.261 121.906 120.300 -1.091 0.000 2.373 96 Y HA 0.085 4.646 4.550 0.019 0.000 0.293 96 Y C 2.212 177.530 175.900 -0.970 0.000 1.129 96 Y CA 0.617 58.068 58.100 -1.083 0.000 1.226 96 Y CB -0.720 36.818 38.460 -1.537 0.000 1.000 96 Y HN 0.620 nan 8.280 nan 0.000 0.549 97 G N -0.914 107.405 108.800 -0.802 0.000 2.421 97 G HA2 -0.306 3.665 3.960 0.019 0.000 0.216 97 G HA3 -0.306 3.665 3.960 0.019 0.000 0.216 97 G C 1.627 176.494 174.900 -0.055 0.000 1.171 97 G CA 0.651 45.594 45.100 -0.260 0.000 0.775 97 G HN 0.551 nan 8.290 nan 0.000 0.543 98 W N 1.873 123.035 121.300 -0.230 0.000 2.338 98 W HA -0.049 4.622 4.660 0.018 0.000 0.304 98 W C 2.722 179.130 176.519 -0.186 0.000 1.212 98 W CA 2.443 59.694 57.345 -0.157 0.000 1.264 98 W CB -0.113 29.228 29.460 -0.198 0.000 1.142 98 W HN 0.260 nan 8.180 nan 0.000 0.512 99 A N 0.777 123.553 122.820 -0.072 0.000 1.902 99 A HA -0.187 4.144 4.320 0.019 0.000 0.217 99 A C 2.059 179.325 177.584 -0.530 0.000 1.181 99 A CA 2.291 54.146 52.037 -0.304 0.000 0.623 99 A CB -1.282 17.484 19.000 -0.390 0.000 0.818 99 A HN 0.633 nan 8.150 nan 0.000 0.443 100 I N -6.808 113.416 120.570 -0.577 0.000 3.427 100 I HA 0.110 4.291 4.170 0.019 0.000 0.288 100 I C 1.545 177.454 176.117 -0.345 0.000 1.249 100 I CA 0.244 61.236 61.300 -0.514 0.000 1.421 100 I CB -0.007 37.635 38.000 -0.596 0.000 1.086 100 I HN 0.321 nan 8.210 nan 0.000 0.448 101 W N 1.485 122.699 121.300 -0.144 0.000 2.975 101 W HA 0.387 5.059 4.660 0.019 0.000 0.316 101 W C 1.188 177.578 176.519 -0.216 0.000 1.131 101 W CA -0.523 56.747 57.345 -0.126 0.000 1.624 101 W CB -0.188 29.222 29.460 -0.083 0.000 1.038 101 W HN -0.014 nan 8.180 nan 0.000 0.571 102 S N 1.412 116.976 115.700 -0.227 0.000 2.565 102 S HA 0.067 4.548 4.470 0.019 0.000 0.276 102 S C 1.192 175.575 174.600 -0.362 0.000 1.326 102 S CA -0.021 57.943 58.200 -0.394 0.000 1.045 102 S CB 1.485 64.095 63.200 -0.984 0.000 0.918 102 S HN 0.271 nan 8.310 nan 0.000 0.505 103 E N 2.550 122.598 120.200 -0.254 0.000 2.347 103 E HA -0.052 4.310 4.350 0.019 0.000 0.196 103 E C 0.657 177.023 176.600 -0.390 0.000 1.008 103 E CA 0.812 57.062 56.400 -0.249 0.000 0.852 103 E CB -0.085 29.523 29.700 -0.153 0.000 0.783 103 E HN 0.547 nan 8.360 nan 0.000 0.505 104 D N 0.974 121.143 120.400 -0.384 0.000 2.178 104 D HA -0.111 4.541 4.640 0.019 0.000 0.202 104 D C 0.940 176.946 176.300 -0.490 0.000 0.974 104 D CA 0.916 54.713 54.000 -0.338 0.000 0.841 104 D CB -0.184 40.620 40.800 0.007 0.000 0.953 104 D HN 0.120 nan 8.370 nan 0.000 0.478 105 N N -0.747 117.538 118.700 -0.691 0.000 2.320 105 N HA -0.017 4.734 4.740 0.019 0.000 0.237 105 N C -0.795 174.643 175.510 -0.118 0.000 1.129 105 N CA -0.222 52.568 53.050 -0.435 0.000 0.854 105 N CB -0.388 37.638 38.487 -0.768 0.000 1.083 105 N HN 0.003 nan 8.380 nan 0.000 0.504 106 Y N -1.198 118.995 120.300 -0.179 0.000 4.032 106 Y HA -0.324 4.238 4.550 0.019 0.000 0.230 106 Y C 0.774 176.621 175.900 -0.088 0.000 1.202 106 Y CA 0.358 58.398 58.100 -0.100 0.000 1.878 106 Y CB -2.314 36.108 38.460 -0.064 0.000 1.586 106 Y HN 0.217 nan 8.280 nan 0.000 0.673 107 A N -0.780 122.005 122.820 -0.058 0.000 2.648 107 A HA -0.312 4.019 4.320 0.019 0.000 0.297 107 A C 1.468 179.068 177.584 0.028 0.000 1.467 107 A CA 1.040 53.073 52.037 -0.007 0.000 0.731 107 A CB -1.057 17.953 19.000 0.016 0.000 1.085 107 A HN 0.520 nan 8.150 nan 0.000 0.437 108 Q N -0.929 118.865 119.800 -0.010 0.000 2.020 108 Q HA -0.188 4.164 4.340 0.019 0.000 0.202 108 Q C 1.753 177.766 176.000 0.022 0.000 0.982 108 Q CA 2.384 58.184 55.803 -0.006 0.000 0.838 108 Q CB -0.371 28.327 28.738 -0.066 0.000 0.899 108 Q HN 1.055 nan 8.270 nan 0.000 0.423 109 Y N 2.179 122.447 120.300 -0.053 0.000 2.128 109 Y HA -0.233 4.328 4.550 0.018 0.000 0.284 109 Y C 1.720 177.634 175.900 0.025 0.000 1.154 109 Y CA 1.936 60.031 58.100 -0.010 0.000 1.149 109 Y CB -0.075 38.445 38.460 0.099 0.000 0.976 109 Y HN 0.112 nan 8.280 nan 0.000 0.505 110 D N -0.586 119.920 120.400 0.176 0.000 2.144 110 D HA -0.168 4.483 4.640 0.019 0.000 0.200 110 D C 2.099 178.386 176.300 -0.023 0.000 0.978 110 D CA 1.294 55.347 54.000 0.090 0.000 0.833 110 D CB -0.150 40.727 40.800 0.128 0.000 0.961 110 D HN 0.347 nan 8.370 nan 0.000 0.470 111 M N 0.027 119.617 119.600 -0.016 0.000 2.200 111 M HA -0.055 4.436 4.480 0.019 0.000 0.265 111 M C 2.486 178.750 176.300 -0.059 0.000 1.066 111 M CA 0.489 55.776 55.300 -0.023 0.000 1.127 111 M CB -1.167 31.434 32.600 0.003 0.000 1.379 111 M HN 0.187 nan 8.290 nan 0.000 0.420 112 C N 0.642 119.883 119.300 -0.098 0.000 2.435 112 C HA -0.103 4.368 4.460 0.019 0.000 0.279 112 C C 2.740 177.616 174.990 -0.190 0.000 1.321 112 C CA 0.582 59.526 59.018 -0.123 0.000 1.752 112 C CB -1.195 26.469 27.740 -0.127 0.000 1.959 112 C HN 0.506 nan 8.230 nan 0.000 0.500 113 L N 1.893 122.950 121.223 -0.277 0.000 2.056 113 L HA 0.141 4.492 4.340 0.019 0.000 0.207 113 L C 2.616 179.417 176.870 -0.115 0.000 1.078 113 L CA 2.421 57.110 54.840 -0.252 0.000 0.749 113 L CB -0.833 41.042 42.059 -0.307 0.000 0.901 113 L HN 0.333 nan 8.230 nan 0.000 0.433 114 A N -0.886 121.886 122.820 -0.080 0.000 1.930 114 A HA -0.188 4.143 4.320 0.019 0.000 0.217 114 A C 2.207 179.771 177.584 -0.033 0.000 1.175 114 A CA 1.470 53.483 52.037 -0.040 0.000 0.627 114 A CB -0.612 18.374 19.000 -0.023 0.000 0.815 114 A HN 0.521 nan 8.150 nan 0.000 0.443 115 E N 0.494 120.670 120.200 -0.041 0.000 2.031 115 E HA -0.135 4.226 4.350 0.019 0.000 0.193 115 E C 1.789 178.372 176.600 -0.028 0.000 0.994 115 E CA 1.490 57.871 56.400 -0.031 0.000 0.800 115 E CB -0.456 29.225 29.700 -0.032 0.000 0.752 115 E HN 0.554 nan 8.360 nan 0.000 0.447 116 L N -0.537 120.661 121.223 -0.043 0.000 2.275 116 L HA 0.019 4.370 4.340 0.019 0.000 0.215 116 L C 2.320 179.192 176.870 0.004 0.000 1.119 116 L CA 0.932 55.751 54.840 -0.034 0.000 0.790 116 L CB -0.460 41.557 42.059 -0.069 0.000 0.919 116 L HN 0.304 nan 8.230 nan 0.000 0.443 117 G N -1.036 107.765 108.800 0.000 0.000 2.464 117 G HA2 -0.225 3.746 3.960 0.019 0.000 0.217 117 G HA3 -0.225 3.746 3.960 0.019 0.000 0.217 117 G C 1.491 176.403 174.900 0.020 0.000 1.138 117 G CA 0.234 45.348 45.100 0.023 0.000 0.793 117 G HN 0.371 nan 8.290 nan 0.000 0.539 118 Q N -0.258 119.546 119.800 0.007 0.000 2.204 118 Q HA 0.071 4.422 4.340 0.019 0.000 0.198 118 Q C 0.436 176.441 176.000 0.009 0.000 0.946 118 Q CA 0.270 56.076 55.803 0.005 0.000 0.859 118 Q CB 0.094 28.831 28.738 -0.002 0.000 0.946 118 Q HN 0.467 nan 8.270 nan 0.000 0.474 119 N N -0.052 118.652 118.700 0.006 0.000 2.609 119 N HA 0.208 4.959 4.740 0.019 0.000 0.268 119 N C -2.472 173.039 175.510 0.003 0.000 1.106 119 N CA -1.627 51.426 53.050 0.006 0.000 0.823 119 N CB 1.777 40.263 38.487 -0.002 0.000 1.263 119 N HN -0.077 nan 8.380 nan 0.000 0.533 120 P HA -0.073 nan 4.420 nan 0.000 0.219 120 P C 0.112 177.388 177.300 -0.039 0.000 1.146 120 P CA 1.045 64.144 63.100 -0.000 0.000 0.808 120 P CB 0.279 32.019 31.700 0.066 0.000 0.779 121 D N -1.443 118.945 120.400 -0.020 0.000 2.340 121 D HA 0.019 4.670 4.640 0.019 0.000 0.220 121 D C 0.585 176.869 176.300 -0.027 0.000 1.039 121 D CA 0.353 54.337 54.000 -0.026 0.000 0.866 121 D CB -0.070 40.722 40.800 -0.014 0.000 0.913 121 D HN 0.091 nan 8.370 nan 0.000 0.523 122 S N 0.461 116.146 115.700 -0.025 0.000 2.558 122 S HA -0.014 4.468 4.470 0.019 0.000 0.291 122 S C 1.236 175.820 174.600 -0.027 0.000 1.306 122 S CA -0.032 58.154 58.200 -0.023 0.000 1.056 122 S CB 0.733 63.920 63.200 -0.021 0.000 0.836 122 S HN 0.124 nan 8.310 nan 0.000 0.504 123 R N 2.534 123.018 120.500 -0.026 0.000 2.334 123 R HA 0.192 4.544 4.340 0.019 0.000 0.216 123 R C 1.309 177.592 176.300 -0.029 0.000 0.905 123 R CA 0.191 56.273 56.100 -0.030 0.000 1.064 123 R CB 0.160 30.442 30.300 -0.030 0.000 1.046 123 R HN 0.559 nan 8.270 nan 0.000 0.508 124 R N 0.386 120.872 120.500 -0.023 0.000 2.388 124 R HA 0.123 4.474 4.340 0.019 0.000 0.247 124 R C 0.485 176.777 176.300 -0.013 0.000 0.931 124 R CA -0.077 56.011 56.100 -0.020 0.000 1.082 124 R CB 0.972 31.260 30.300 -0.019 0.000 1.135 124 R HN 0.004 nan 8.270 nan 0.000 0.525 125 G N 1.620 110.417 108.800 -0.005 0.000 2.519 125 G HA2 0.385 4.356 3.960 0.019 0.000 0.306 125 G HA3 0.385 4.356 3.960 0.019 0.000 0.306 125 G C -0.647 174.291 174.900 0.062 0.000 0.965 125 G CA -0.097 45.016 45.100 0.020 0.000 1.291 125 G HN 0.158 nan 8.290 nan 0.000 0.450 126 I N 1.538 122.142 120.570 0.057 0.000 2.827 126 I HA 0.509 4.690 4.170 0.019 0.000 0.298 126 I C -0.815 175.354 176.117 0.086 0.000 1.235 126 I CA -1.354 59.981 61.300 0.058 0.000 1.021 126 I CB 2.285 40.282 38.000 -0.006 0.000 1.259 126 I HN 0.267 nan 8.210 nan 0.000 0.427 127 M N 7.903 127.584 119.600 0.135 0.000 2.072 127 M HA 0.481 4.972 4.480 0.019 0.000 0.331 127 M C -1.086 175.334 176.300 0.200 0.000 1.004 127 M CA -0.471 54.928 55.300 0.164 0.000 0.952 127 M CB 1.461 34.223 32.600 0.270 0.000 1.511 127 M HN 0.326 nan 8.290 nan 0.000 0.422 128 I N 3.539 124.189 120.570 0.132 0.000 2.291 128 I HA 0.094 4.275 4.170 0.019 0.000 0.292 128 I C -0.018 176.218 176.117 0.197 0.000 1.064 128 I CA -0.159 61.223 61.300 0.136 0.000 1.269 128 I CB 0.455 38.490 38.000 0.058 0.000 1.418 128 I HN 0.663 nan 8.210 nan 0.000 0.485 129 Y N 3.527 123.808 120.300 -0.031 0.000 2.201 129 Y HA -0.026 4.536 4.550 0.021 0.000 0.292 129 Y C 1.945 177.883 175.900 0.063 0.000 1.119 129 Y CA 0.720 58.813 58.100 -0.010 0.000 1.127 129 Y CB -0.234 38.167 38.460 -0.098 0.000 1.019 129 Y HN 0.433 nan 8.280 nan 0.000 0.514 130 T N 1.092 115.782 114.554 0.227 0.000 2.788 130 T HA 0.519 4.880 4.350 0.019 0.000 0.280 130 T C -0.398 174.373 174.700 0.118 0.000 0.984 130 T CA -0.613 61.584 62.100 0.160 0.000 0.972 130 T CB 0.432 69.380 68.868 0.134 0.000 1.039 130 T HN 0.351 nan 8.240 nan 0.000 0.530 131 R N 1.161 121.710 120.500 0.081 0.000 2.680 131 R HA 0.443 4.794 4.340 0.019 0.000 0.269 131 R C -2.624 173.690 176.300 0.022 0.000 1.026 131 R CA -1.786 54.353 56.100 0.064 0.000 0.889 131 R CB 0.509 30.872 30.300 0.105 0.000 1.241 131 R HN 0.243 nan 8.270 nan 0.000 0.463 132 P HA -0.221 nan 4.420 nan 0.000 0.216 132 P C 1.059 178.334 177.300 -0.042 0.000 1.153 132 P CA 1.891 64.987 63.100 -0.008 0.000 0.858 132 P CB 0.111 31.813 31.700 0.002 0.000 0.789 133 S N -1.929 113.771 115.700 0.000 0.000 2.595 133 S HA -0.074 4.408 4.470 0.019 0.000 0.235 133 S C 1.753 176.328 174.600 -0.043 0.000 0.974 133 S CA 0.513 58.724 58.200 0.020 0.000 0.942 133 S CB -1.035 62.230 63.200 0.108 0.000 0.766 133 S HN -0.056 nan 8.310 nan 0.000 0.536 134 M N 1.745 121.275 119.600 -0.117 0.000 2.446 134 M HA -0.001 4.490 4.480 0.019 0.000 0.263 134 M C 1.920 178.012 176.300 -0.346 0.000 1.066 134 M CA 1.246 56.376 55.300 -0.284 0.000 1.087 134 M CB -0.778 31.571 32.600 -0.418 0.000 1.406 134 M HN 0.198 nan 8.290 nan 0.000 0.459 135 Q N -1.067 118.586 119.800 -0.246 0.000 2.226 135 Q HA -0.102 4.249 4.340 0.019 0.000 0.204 135 Q C 1.483 177.431 176.000 -0.087 0.000 0.975 135 Q CA 1.459 57.140 55.803 -0.204 0.000 0.866 135 Q CB -0.247 28.192 28.738 -0.499 0.000 0.915 135 Q HN 0.565 nan 8.270 nan 0.000 0.440 136 F N -0.185 119.847 119.950 0.137 0.000 2.653 136 F HA 0.124 4.663 4.527 0.020 0.000 0.288 136 F C 1.557 177.318 175.800 -0.065 0.000 1.121 136 F CA -0.148 57.886 58.000 0.056 0.000 1.384 136 F CB -0.013 39.002 39.000 0.024 0.000 1.115 136 F HN -0.053 nan 8.300 nan 0.000 0.599 137 D N -0.459 119.999 120.400 0.096 0.000 2.317 137 D HA -0.131 4.520 4.640 0.019 0.000 0.211 137 D C 1.943 178.195 176.300 -0.081 0.000 0.966 137 D CA 0.780 54.773 54.000 -0.012 0.000 0.876 137 D CB -0.486 40.299 40.800 -0.024 0.000 0.927 137 D HN 0.452 nan 8.370 nan 0.000 0.519 138 Y N 1.311 121.542 120.300 -0.115 0.000 2.421 138 Y HA -0.059 4.503 4.550 0.020 0.000 0.292 138 Y C 0.766 176.683 175.900 0.028 0.000 1.136 138 Y CA 0.904 58.952 58.100 -0.086 0.000 1.255 138 Y CB -0.633 37.770 38.460 -0.095 0.000 0.991 138 Y HN -0.104 nan 8.280 nan 0.000 0.552 139 N N 0.350 118.685 118.700 -0.608 0.000 2.365 139 N HA 0.061 4.812 4.740 0.019 0.000 0.257 139 N C -0.681 174.696 175.510 -0.222 0.000 1.287 139 N CA -0.479 52.339 53.050 -0.386 0.000 0.882 139 N CB -0.096 38.077 38.487 -0.524 0.000 1.250 139 N HN 0.325 nan 8.380 nan 0.000 0.507 140 K N 1.258 121.559 120.400 -0.165 0.000 2.484 140 K HA -0.048 4.283 4.320 0.019 0.000 0.280 140 K C -0.495 176.064 176.600 -0.068 0.000 1.013 140 K CA 0.351 56.578 56.287 -0.100 0.000 1.029 140 K CB 0.164 32.615 32.500 -0.082 0.000 0.902 140 K HN 0.076 nan 8.250 nan 0.000 0.481 141 D N 3.097 123.467 120.400 -0.050 0.000 2.882 141 D HA -0.207 4.444 4.640 0.019 0.000 0.229 141 D C 0.637 176.925 176.300 -0.019 0.000 1.167 141 D CA 1.631 55.615 54.000 -0.026 0.000 0.759 141 D CB -1.421 39.372 40.800 -0.012 0.000 1.088 141 D HN 1.025 nan 8.370 nan 0.000 0.425 142 G N -0.620 108.160 108.800 -0.033 0.000 2.136 142 G HA2 -0.346 3.625 3.960 0.019 0.000 0.242 142 G HA3 -0.346 3.625 3.960 0.019 0.000 0.242 142 G C 0.497 175.397 174.900 0.000 0.000 0.989 142 G CA 0.745 45.836 45.100 -0.016 0.000 0.682 142 G HN 0.655 nan 8.290 nan 0.000 0.522 143 M N -0.766 118.830 119.600 -0.007 0.000 2.198 143 M HA 0.712 5.204 4.480 0.019 0.000 0.315 143 M C 0.441 176.772 176.300 0.051 0.000 1.134 143 M CA 0.439 55.755 55.300 0.026 0.000 1.171 143 M CB 1.494 34.106 32.600 0.020 0.000 1.413 143 M HN 0.365 nan 8.290 nan 0.000 0.467 144 S N 1.010 116.771 115.700 0.101 0.000 2.259 144 S HA 0.313 4.794 4.470 0.019 0.000 0.181 144 S C -1.515 173.206 174.600 0.201 0.000 1.589 144 S CA -0.589 57.712 58.200 0.169 0.000 1.234 144 S CB -0.028 63.257 63.200 0.141 0.000 1.119 144 S HN 0.790 nan 8.310 nan 0.000 0.458 145 D N 3.230 123.779 120.400 0.249 0.000 2.381 145 D HA 0.222 4.874 4.640 0.019 0.000 0.245 145 D C -1.519 174.952 176.300 0.286 0.000 1.297 145 D CA -0.277 53.867 54.000 0.240 0.000 0.931 145 D CB 0.182 41.100 40.800 0.197 0.000 1.334 145 D HN 0.346 nan 8.370 nan 0.000 0.535 146 F N 3.432 123.500 119.950 0.196 0.000 2.371 146 F HA 0.421 4.960 4.527 0.019 0.000 0.363 146 F C 0.418 176.301 175.800 0.139 0.000 1.122 146 F CA -1.010 57.081 58.000 0.152 0.000 1.129 146 F CB 0.952 39.953 39.000 0.002 0.000 1.173 146 F HN 0.277 nan 8.300 nan 0.000 0.489 147 M N 6.057 125.844 119.600 0.311 0.000 2.323 147 M HA -0.084 4.407 4.480 0.019 0.000 0.386 147 M C 0.359 176.886 176.300 0.379 0.000 1.525 147 M CA 0.613 56.114 55.300 0.335 0.000 0.914 147 M CB 0.025 32.772 32.600 0.245 0.000 2.042 147 M HN 0.794 nan 8.290 nan 0.000 0.483 148 C N 2.426 121.934 119.300 0.347 0.000 2.485 148 C HA 0.067 4.538 4.460 0.019 0.000 0.278 148 C C 0.939 176.020 174.990 0.151 0.000 1.356 148 C CA 0.374 59.550 59.018 0.264 0.000 1.747 148 C CB -0.598 27.319 27.740 0.295 0.000 2.001 148 C HN 0.832 nan 8.230 nan 0.000 0.501 149 T N 2.059 116.676 114.554 0.104 0.000 2.771 149 T HA 0.161 4.523 4.350 0.019 0.000 0.291 149 T C 0.643 175.235 174.700 -0.179 0.000 0.954 149 T CA -0.095 61.877 62.100 -0.213 0.000 1.045 149 T CB 0.817 69.271 68.868 -0.691 0.000 0.917 149 T HN 0.362 nan 8.240 nan 0.000 0.484 150 N N 2.144 120.726 118.700 -0.197 0.000 2.240 150 N HA 0.057 4.809 4.740 0.019 0.000 0.187 150 N C 0.890 176.318 175.510 -0.138 0.000 1.042 150 N CA 0.748 53.739 53.050 -0.099 0.000 0.861 150 N CB 0.147 38.586 38.487 -0.079 0.000 1.026 150 N HN 0.748 nan 8.380 nan 0.000 0.441 151 T N -1.943 112.463 114.554 -0.246 0.000 2.894 151 T HA 0.651 5.012 4.350 0.019 0.000 0.309 151 T C -0.946 173.551 174.700 -0.339 0.000 1.208 151 T CA -0.832 61.147 62.100 -0.202 0.000 1.016 151 T CB 2.213 71.009 68.868 -0.120 0.000 1.192 151 T HN -0.171 nan 8.240 nan 0.000 0.491 152 V N 1.864 121.621 119.914 -0.262 0.000 2.483 152 V HA 0.545 4.676 4.120 0.019 0.000 0.297 152 V C -0.272 175.588 176.094 -0.390 0.000 1.027 152 V CA -0.744 61.331 62.300 -0.376 0.000 0.855 152 V CB 1.443 33.055 31.823 -0.353 0.000 0.995 152 V HN 1.038 nan 8.190 nan 0.000 0.424 153 Q N 2.925 122.441 119.800 -0.472 0.000 2.235 153 Q HA 0.596 4.947 4.340 0.019 0.000 0.256 153 Q C -1.946 173.690 176.000 -0.605 0.000 0.951 153 Q CA -0.654 54.928 55.803 -0.369 0.000 0.890 153 Q CB 1.863 30.473 28.738 -0.214 0.000 1.279 153 Q HN 0.712 nan 8.270 nan 0.000 0.444 154 Y N 2.753 123.000 120.300 -0.089 0.000 2.350 154 Y HA 0.462 5.024 4.550 0.020 0.000 0.338 154 Y C -0.777 175.062 175.900 -0.101 0.000 0.961 154 Y CA -0.655 57.388 58.100 -0.096 0.000 1.100 154 Y CB 1.379 39.775 38.460 -0.107 0.000 1.179 154 Y HN 0.463 nan 8.280 nan 0.000 0.454 155 L N 5.243 126.471 121.223 0.008 0.000 2.372 155 L HA 0.543 4.894 4.340 0.019 0.000 0.274 155 L C -0.797 176.031 176.870 -0.069 0.000 0.988 155 L CA -0.451 54.366 54.840 -0.038 0.000 0.833 155 L CB 1.606 43.633 42.059 -0.053 0.000 1.236 155 L HN 0.554 nan 8.230 nan 0.000 0.410 156 I N 4.495 124.993 120.570 -0.119 0.000 2.301 156 I HA 0.408 4.589 4.170 0.019 0.000 0.292 156 I C -0.236 175.798 176.117 -0.138 0.000 1.046 156 I CA -0.387 60.788 61.300 -0.207 0.000 1.282 156 I CB 0.260 38.021 38.000 -0.397 0.000 1.409 156 I HN 0.474 nan 8.210 nan 0.000 0.484 157 R N 5.065 125.504 120.500 -0.101 0.000 2.533 157 R HA 0.243 4.594 4.340 0.019 0.000 0.288 157 R C -0.738 175.542 176.300 -0.032 0.000 1.039 157 R CA -0.865 55.203 56.100 -0.053 0.000 0.909 157 R CB 1.558 31.836 30.300 -0.037 0.000 1.195 157 R HN 0.608 nan 8.270 nan 0.000 0.438 158 D N 2.385 122.779 120.400 -0.009 0.000 2.772 158 D HA -0.194 4.457 4.640 0.019 0.000 0.233 158 D C -0.247 176.073 176.300 0.033 0.000 1.143 158 D CA 1.176 55.185 54.000 0.015 0.000 0.700 158 D CB -0.526 40.281 40.800 0.013 0.000 1.076 158 D HN 0.776 nan 8.370 nan 0.000 0.430 159 K N -2.082 118.344 120.400 0.044 0.000 3.193 159 K HA -0.269 4.062 4.320 0.019 0.000 0.294 159 K C 0.031 176.676 176.600 0.076 0.000 1.185 159 K CA 1.287 57.654 56.287 0.133 0.000 0.866 159 K CB -0.785 31.835 32.500 0.200 0.000 1.227 159 K HN 0.390 nan 8.250 nan 0.000 0.467 160 K N 0.721 121.113 120.400 -0.012 0.000 2.221 160 K HA 0.488 4.820 4.320 0.019 0.000 0.258 160 K C -0.016 176.537 176.600 -0.079 0.000 0.944 160 K CA -0.666 55.611 56.287 -0.016 0.000 0.823 160 K CB 1.553 34.059 32.500 0.009 0.000 1.113 160 K HN 0.028 nan 8.250 nan 0.000 0.431 161 I N 3.235 123.768 120.570 -0.062 0.000 2.307 161 I HA 0.167 4.349 4.170 0.019 0.000 0.289 161 I C -0.329 175.799 176.117 0.019 0.000 1.021 161 I CA -0.735 60.531 61.300 -0.057 0.000 1.224 161 I CB 0.689 38.653 38.000 -0.060 0.000 1.376 161 I HN 0.437 nan 8.210 nan 0.000 0.470 162 N N 5.493 124.198 118.700 0.009 0.000 2.456 162 N HA 0.522 5.273 4.740 0.019 0.000 0.288 162 N C -0.456 175.045 175.510 -0.014 0.000 1.059 162 N CA -0.367 52.688 53.050 0.008 0.000 0.946 162 N CB 2.425 40.901 38.487 -0.019 0.000 1.150 162 N HN 0.625 nan 8.380 nan 0.000 0.479 163 A N 1.839 124.634 122.820 -0.043 0.000 2.276 163 A HA 0.492 4.823 4.320 0.019 0.000 0.316 163 A C -0.232 177.210 177.584 -0.236 0.000 1.229 163 A CA -0.636 51.256 52.037 -0.242 0.000 0.851 163 A CB 0.571 19.484 19.000 -0.146 0.000 1.165 163 A HN 0.417 nan 8.150 nan 0.000 0.513 164 V N 4.108 123.817 119.914 -0.342 0.000 2.313 164 V HA 0.271 4.402 4.120 0.019 0.000 0.278 164 V C -0.205 175.671 176.094 -0.362 0.000 1.017 164 V CA -0.469 61.667 62.300 -0.274 0.000 0.823 164 V CB 1.104 32.796 31.823 -0.218 0.000 1.010 164 V HN 0.600 nan 8.190 nan 0.000 0.443 165 V N 4.588 124.264 119.914 -0.396 0.000 2.364 165 V HA 0.354 4.485 4.120 0.019 0.000 0.272 165 V C 0.153 175.906 176.094 -0.569 0.000 1.036 165 V CA -0.473 61.484 62.300 -0.572 0.000 0.880 165 V CB 1.473 32.768 31.823 -0.880 0.000 0.991 165 V HN 0.915 nan 8.190 nan 0.000 0.460 166 N N 6.165 124.583 118.700 -0.470 0.000 2.501 166 N HA 0.511 5.262 4.740 0.019 0.000 0.245 166 N C -0.799 174.505 175.510 -0.342 0.000 0.974 166 N CA -0.249 52.590 53.050 -0.352 0.000 0.941 166 N CB 0.844 39.185 38.487 -0.244 0.000 1.122 166 N HN 0.632 nan 8.380 nan 0.000 0.507 167 M N 2.179 121.589 119.600 -0.316 0.000 2.508 167 M HA 0.341 4.833 4.480 0.019 0.000 0.327 167 M C 1.379 177.632 176.300 -0.077 0.000 1.160 167 M CA -0.770 54.413 55.300 -0.195 0.000 0.980 167 M CB 2.647 35.139 32.600 -0.180 0.000 1.693 167 M HN 0.520 nan 8.290 nan 0.000 0.452 168 R N 0.842 121.331 120.500 -0.017 0.000 2.093 168 R HA 0.087 4.438 4.340 0.019 0.000 0.224 168 R C 0.056 176.382 176.300 0.043 0.000 1.101 168 R CA 0.882 56.983 56.100 0.002 0.000 0.979 168 R CB 0.449 30.756 30.300 0.011 0.000 0.877 168 R HN 0.631 nan 8.270 nan 0.000 0.441 169 S N -0.701 115.062 115.700 0.104 0.000 2.543 169 S HA 0.311 4.792 4.470 0.019 0.000 0.273 169 S C -1.904 172.829 174.600 0.222 0.000 1.152 169 S CA -0.844 57.472 58.200 0.192 0.000 0.910 169 S CB 1.245 64.565 63.200 0.199 0.000 1.105 169 S HN 0.443 nan 8.310 nan 0.000 0.465 170 N N 2.930 121.728 118.700 0.162 0.000 2.542 170 N HA 0.164 4.915 4.740 0.019 0.000 0.288 170 N C -2.114 173.281 175.510 -0.192 0.000 1.115 170 N CA -0.406 52.735 53.050 0.151 0.000 0.924 170 N CB 1.323 40.033 38.487 0.372 0.000 1.526 170 N HN 0.706 nan 8.380 nan 0.000 0.515 171 D N 2.937 123.295 120.400 -0.069 0.000 2.417 171 D HA 0.041 4.692 4.640 0.019 0.000 0.250 171 D C 1.240 177.569 176.300 0.049 0.000 1.166 171 D CA -0.103 53.844 54.000 -0.087 0.000 0.881 171 D CB 1.555 42.526 40.800 0.284 0.000 1.164 171 D HN 0.188 nan 8.370 nan 0.000 0.467 172 V N 3.803 123.698 119.914 -0.033 0.000 2.407 172 V HA -0.202 3.930 4.120 0.019 0.000 0.248 172 V C 2.069 178.195 176.094 0.054 0.000 1.055 172 V CA 1.417 63.716 62.300 -0.001 0.000 1.049 172 V CB -0.206 31.592 31.823 -0.041 0.000 0.662 172 V HN 0.589 nan 8.190 nan 0.000 0.455 173 V N -1.365 118.528 119.914 -0.035 0.000 2.283 173 V HA -0.054 4.077 4.120 0.019 0.000 0.239 173 V C 2.031 178.060 176.094 -0.109 0.000 1.035 173 V CA 1.808 63.972 62.300 -0.227 0.000 1.018 173 V CB -0.525 30.816 31.823 -0.803 0.000 0.658 173 V HN 0.414 nan 8.190 nan 0.000 0.459 174 F N 1.180 121.175 119.950 0.074 0.000 2.317 174 F HA 0.271 4.810 4.527 0.020 0.000 0.290 174 F C 2.369 178.273 175.800 0.174 0.000 1.075 174 F CA 0.686 58.743 58.000 0.096 0.000 1.380 174 F CB -1.526 37.504 39.000 0.050 0.000 1.093 174 F HN 0.150 nan 8.300 nan 0.000 0.524 175 G N -0.162 108.872 108.800 0.390 0.000 2.433 175 G HA2 -0.319 3.652 3.960 0.019 0.000 0.216 175 G HA3 -0.319 3.652 3.960 0.019 0.000 0.216 175 G C 1.712 176.851 174.900 0.397 0.000 1.186 175 G CA 0.835 46.159 45.100 0.373 0.000 0.779 175 G HN 0.300 nan 8.290 nan 0.000 0.543 176 F N 1.608 121.704 119.950 0.243 0.000 2.134 176 F HA -0.018 4.523 4.527 0.022 0.000 0.299 176 F C 2.674 178.581 175.800 0.178 0.000 1.097 176 F CA 1.935 60.034 58.000 0.165 0.000 1.264 176 F CB -0.207 38.787 39.000 -0.010 0.000 1.001 176 F HN 0.076 nan 8.300 nan 0.000 0.479 177 R N 0.312 120.897 120.500 0.142 0.000 2.073 177 R HA -0.186 4.165 4.340 0.019 0.000 0.234 177 R C 1.906 178.318 176.300 0.187 0.000 1.134 177 R CA 1.953 58.137 56.100 0.140 0.000 0.952 177 R CB -0.446 30.021 30.300 0.279 0.000 0.850 177 R HN 0.299 nan 8.270 nan 0.000 0.433 178 N N 0.883 119.751 118.700 0.280 0.000 2.171 178 N HA -0.120 4.631 4.740 0.019 0.000 0.184 178 N C 1.227 176.976 175.510 0.399 0.000 1.021 178 N CA 1.364 54.623 53.050 0.348 0.000 0.854 178 N CB -0.424 38.313 38.487 0.416 0.000 0.994 178 N HN 0.258 nan 8.380 nan 0.000 0.426 179 D N -0.299 120.349 120.400 0.414 0.000 2.144 179 D HA -0.133 4.518 4.640 0.019 0.000 0.200 179 D C 1.787 178.394 176.300 0.511 0.000 0.978 179 D CA 0.584 54.936 54.000 0.587 0.000 0.833 179 D CB -0.327 40.892 40.800 0.698 0.000 0.961 179 D HN 0.292 nan 8.370 nan 0.000 0.470 180 Y N 1.817 122.099 120.300 -0.030 0.000 2.145 180 Y HA -0.160 4.402 4.550 0.020 0.000 0.286 180 Y C 2.277 178.219 175.900 0.071 0.000 1.145 180 Y CA 1.687 59.646 58.100 -0.236 0.000 1.148 180 Y CB -0.431 37.494 38.460 -0.891 0.000 0.981 180 Y HN -0.057 nan 8.280 nan 0.000 0.507 181 A N 1.137 123.997 122.820 0.067 0.000 1.940 181 A HA -0.262 4.069 4.320 0.019 0.000 0.219 181 A C 2.317 180.028 177.584 0.212 0.000 1.176 181 A CA 1.717 53.821 52.037 0.112 0.000 0.631 181 A CB -1.756 17.378 19.000 0.224 0.000 0.814 181 A HN 0.886 nan 8.150 nan 0.000 0.446 182 W N 0.287 121.695 121.300 0.181 0.000 2.379 182 W HA -0.163 4.508 4.660 0.018 0.000 0.307 182 W C 1.831 178.503 176.519 0.254 0.000 1.200 182 W CA 1.715 59.231 57.345 0.286 0.000 1.297 182 W CB -0.227 29.503 29.460 0.451 0.000 1.140 182 W HN 0.373 nan 8.180 nan 0.000 0.507 183 Q N 0.822 120.645 119.800 0.038 0.000 2.167 183 Q HA -0.186 4.165 4.340 0.019 0.000 0.202 183 Q C 1.908 177.819 176.000 -0.149 0.000 0.970 183 Q CA 1.412 57.149 55.803 -0.110 0.000 0.855 183 Q CB -0.616 28.212 28.738 0.150 0.000 0.911 183 Q HN 0.157 nan 8.270 nan 0.000 0.438 184 K N 0.687 120.940 120.400 -0.245 0.000 2.026 184 K HA -0.176 4.156 4.320 0.019 0.000 0.208 184 K C 1.923 178.472 176.600 -0.085 0.000 1.048 184 K CA 1.170 57.320 56.287 -0.229 0.000 0.929 184 K CB -0.848 31.400 32.500 -0.419 0.000 0.713 184 K HN 0.196 nan 8.250 nan 0.000 0.439 185 Y N 0.298 120.504 120.300 -0.155 0.000 2.081 185 Y HA -0.252 4.309 4.550 0.018 0.000 0.280 185 Y C 1.835 177.631 175.900 -0.173 0.000 1.163 185 Y CA 2.192 60.226 58.100 -0.111 0.000 1.135 185 Y CB -0.311 38.129 38.460 -0.034 0.000 0.970 185 Y HN -0.092 nan 8.280 nan 0.000 0.498 186 V N -0.042 119.730 119.914 -0.237 0.000 2.427 186 V HA -0.249 3.882 4.120 0.019 0.000 0.248 186 V C 2.288 178.286 176.094 -0.159 0.000 1.051 186 V CA 1.536 63.672 62.300 -0.273 0.000 1.048 186 V CB -0.858 30.707 31.823 -0.429 0.000 0.666 186 V HN 0.481 nan 8.190 nan 0.000 0.456 187 L N 0.580 121.746 121.223 -0.096 0.000 2.017 187 L HA -0.168 4.183 4.340 0.019 0.000 0.208 187 L C 2.105 178.928 176.870 -0.078 0.000 1.073 187 L CA 2.094 56.913 54.840 -0.035 0.000 0.745 187 L CB -0.968 41.129 42.059 0.063 0.000 0.894 187 L HN 0.278 nan 8.230 nan 0.000 0.432 188 D N -0.401 119.937 120.400 -0.103 0.000 2.123 188 D HA -0.192 4.459 4.640 0.019 0.000 0.196 188 D C 2.150 178.370 176.300 -0.133 0.000 0.992 188 D CA 0.897 54.834 54.000 -0.105 0.000 0.833 188 D CB -0.094 40.634 40.800 -0.121 0.000 0.954 188 D HN 0.221 nan 8.370 nan 0.000 0.455 189 K N 0.602 120.874 120.400 -0.213 0.000 2.026 189 K HA -0.107 4.225 4.320 0.019 0.000 0.208 189 K C 2.159 178.769 176.600 0.016 0.000 1.048 189 K CA 0.377 56.569 56.287 -0.157 0.000 0.929 189 K CB -0.637 31.720 32.500 -0.239 0.000 0.713 189 K HN 0.150 nan 8.250 nan 0.000 0.439 190 L N 0.915 122.148 121.223 0.017 0.000 2.046 190 L HA -0.143 4.208 4.340 0.019 0.000 0.208 190 L C 2.210 179.058 176.870 -0.035 0.000 1.077 190 L CA 1.310 56.124 54.840 -0.044 0.000 0.747 190 L CB -0.516 41.354 42.059 -0.316 0.000 0.896 190 L HN -0.118 nan 8.230 nan 0.000 0.432 191 V N -0.786 119.113 119.914 -0.025 0.000 2.287 191 V HA -0.326 3.806 4.120 0.019 0.000 0.248 191 V C 2.576 178.694 176.094 0.041 0.000 1.053 191 V CA 2.020 64.343 62.300 0.039 0.000 1.027 191 V CB -0.919 30.926 31.823 0.036 0.000 0.646 191 V HN 0.533 nan 8.190 nan 0.000 0.447 192 S N -0.126 115.578 115.700 0.006 0.000 2.359 192 S HA -0.240 4.241 4.470 0.019 0.000 0.224 192 S C 1.748 176.352 174.600 0.007 0.000 1.035 192 S CA 1.785 59.983 58.200 -0.003 0.000 1.018 192 S CB -0.461 62.723 63.200 -0.027 0.000 0.876 192 S HN 0.621 nan 8.310 nan 0.000 0.448 193 D N 1.153 121.571 120.400 0.029 0.000 2.144 193 D HA 0.038 4.689 4.640 0.019 0.000 0.200 193 D C 1.870 178.183 176.300 0.022 0.000 0.978 193 D CA 0.595 54.619 54.000 0.041 0.000 0.833 193 D CB -0.291 40.574 40.800 0.108 0.000 0.961 193 D HN 0.280 nan 8.370 nan 0.000 0.470 194 L N 0.537 121.780 121.223 0.032 0.000 2.072 194 L HA -0.110 4.242 4.340 0.019 0.000 0.205 194 L C 1.966 178.822 176.870 -0.023 0.000 1.079 194 L CA 0.736 55.606 54.840 0.050 0.000 0.752 194 L CB -0.231 41.942 42.059 0.190 0.000 0.906 194 L HN -0.029 nan 8.230 nan 0.000 0.436 195 N N 0.251 118.931 118.700 -0.033 0.000 2.244 195 N HA -0.120 4.631 4.740 0.019 0.000 0.183 195 N C 1.778 177.245 175.510 -0.072 0.000 1.016 195 N CA 1.385 54.377 53.050 -0.097 0.000 0.866 195 N CB -0.205 38.244 38.487 -0.063 0.000 0.980 195 N HN 0.281 nan 8.380 nan 0.000 0.430 196 A N 0.136 122.933 122.820 -0.039 0.000 2.066 196 A HA 0.101 4.432 4.320 0.019 0.000 0.218 196 A C 2.220 179.784 177.584 -0.033 0.000 1.157 196 A CA 1.486 53.504 52.037 -0.032 0.000 0.670 196 A CB -0.721 18.268 19.000 -0.018 0.000 0.804 196 A HN 0.336 nan 8.150 nan 0.000 0.453 197 G N -1.653 107.126 108.800 -0.035 0.000 2.551 197 G HA2 0.153 4.124 3.960 0.019 0.000 0.216 197 G HA3 0.153 4.124 3.960 0.019 0.000 0.216 197 G C 0.153 175.025 174.900 -0.046 0.000 1.137 197 G CA 0.878 45.959 45.100 -0.032 0.000 0.798 197 G HN 0.440 nan 8.290 nan 0.000 0.536 198 D N -1.018 119.338 120.400 -0.073 0.000 2.688 198 D HA 0.100 4.752 4.640 0.019 0.000 0.210 198 D C 1.034 177.264 176.300 -0.117 0.000 1.333 198 D CA -0.029 53.919 54.000 -0.087 0.000 0.920 198 D CB 1.164 41.908 40.800 -0.093 0.000 1.554 198 D HN 0.030 nan 8.370 nan 0.000 0.579 199 S N 1.055 116.702 115.700 -0.088 0.000 2.522 199 S HA -0.107 4.374 4.470 0.019 0.000 0.227 199 S C 1.629 176.168 174.600 -0.101 0.000 0.986 199 S CA 1.245 59.393 58.200 -0.087 0.000 0.929 199 S CB -0.297 62.868 63.200 -0.057 0.000 0.769 199 S HN 0.540 nan 8.310 nan 0.000 0.529 200 T N -0.603 113.887 114.554 -0.108 0.000 3.100 200 T HA 0.218 4.579 4.350 0.019 0.000 0.253 200 T C 1.656 176.259 174.700 -0.162 0.000 1.118 200 T CA -0.181 61.857 62.100 -0.103 0.000 1.058 200 T CB -0.200 68.626 68.868 -0.071 0.000 0.953 200 T HN 0.352 nan 8.240 nan 0.000 0.515 201 R N 0.756 121.088 120.500 -0.281 0.000 2.070 201 R HA 0.009 4.360 4.340 0.019 0.000 0.233 201 R C 0.730 176.735 176.300 -0.492 0.000 1.137 201 R CA 1.105 56.862 56.100 -0.571 0.000 0.945 201 R CB -0.265 29.435 30.300 -0.999 0.000 0.845 201 R HN 0.287 nan 8.270 nan 0.000 0.430 202 Q N -0.981 118.618 119.800 -0.335 0.000 2.475 202 Q HA -0.198 4.154 4.340 0.019 0.000 0.280 202 Q C -1.189 174.805 176.000 -0.010 0.000 1.234 202 Q CA 0.913 56.636 55.803 -0.133 0.000 0.873 202 Q CB -2.114 26.586 28.738 -0.063 0.000 1.256 202 Q HN 0.316 nan 8.270 nan 0.000 0.475 203 Y N 0.453 120.748 120.300 -0.008 0.000 2.357 203 Y HA 0.401 4.963 4.550 0.020 0.000 0.340 203 Y C 1.205 177.103 175.900 -0.004 0.000 1.260 203 Y CA -0.237 57.859 58.100 -0.007 0.000 1.425 203 Y CB 0.560 39.012 38.460 -0.013 0.000 1.326 203 Y HN -0.008 nan 8.280 nan 0.000 0.580 204 K N 0.559 121.069 120.400 0.182 0.000 2.477 204 K HA 0.756 5.087 4.320 0.019 0.000 0.255 204 K C -1.250 175.391 176.600 0.068 0.000 0.952 204 K CA -1.005 55.340 56.287 0.097 0.000 0.826 204 K CB 1.898 34.443 32.500 0.075 0.000 1.331 204 K HN 0.740 nan 8.250 nan 0.000 0.437 205 A N 1.727 124.579 122.820 0.054 0.000 2.492 205 A HA 0.394 4.725 4.320 0.019 0.000 0.254 205 A C 0.437 178.050 177.584 0.049 0.000 1.091 205 A CA 0.602 52.667 52.037 0.047 0.000 0.768 205 A CB 0.193 19.220 19.000 0.045 0.000 1.028 205 A HN 0.838 nan 8.150 nan 0.000 0.498 206 G N 0.977 109.804 108.800 0.045 0.000 3.022 206 G HA2 0.468 4.439 3.960 0.019 0.000 0.157 206 G HA3 0.468 4.439 3.960 0.019 0.000 0.157 206 G C 0.142 175.078 174.900 0.060 0.000 1.468 206 G CA -0.112 45.014 45.100 0.043 0.000 1.058 206 G HN 0.736 nan 8.290 nan 0.000 0.581 207 S N -0.385 115.346 115.700 0.052 0.000 2.562 207 S HA 0.455 4.936 4.470 0.019 0.000 0.275 207 S C -0.142 174.504 174.600 0.077 0.000 1.281 207 S CA -0.211 58.030 58.200 0.069 0.000 1.045 207 S CB 0.947 64.177 63.200 0.050 0.000 0.962 207 S HN 0.300 nan 8.310 nan 0.000 0.503 208 I N 3.548 124.196 120.570 0.130 0.000 2.307 208 I HA 0.316 4.498 4.170 0.019 0.000 0.289 208 I C -0.771 175.436 176.117 0.151 0.000 1.021 208 I CA -0.335 61.062 61.300 0.160 0.000 1.224 208 I CB 0.646 38.822 38.000 0.293 0.000 1.376 208 I HN 0.430 nan 8.210 nan 0.000 0.470 209 I N 6.161 126.764 120.570 0.055 0.000 2.315 209 I HA 0.178 4.359 4.170 0.019 0.000 0.291 209 I C -0.381 175.713 176.117 -0.039 0.000 1.006 209 I CA -0.129 61.169 61.300 -0.004 0.000 1.265 209 I CB 0.909 38.881 38.000 -0.046 0.000 1.387 209 I HN 0.552 nan 8.210 nan 0.000 0.475 210 W N 7.131 128.179 121.300 -0.420 0.000 2.291 210 W HA 0.350 5.019 4.660 0.015 0.000 0.312 210 W C -0.846 175.435 176.519 -0.396 0.000 1.061 210 W CA -0.541 56.501 57.345 -0.505 0.000 1.296 210 W CB 1.365 30.215 29.460 -1.015 0.000 1.223 210 W HN 0.480 nan 8.180 nan 0.000 0.421 211 N N 4.605 123.111 118.700 -0.323 0.000 2.446 211 N HA 0.352 5.104 4.740 0.019 0.000 0.265 211 N C -1.118 174.299 175.510 -0.154 0.000 0.975 211 N CA -0.329 52.622 53.050 -0.165 0.000 0.928 211 N CB 2.328 40.716 38.487 -0.164 0.000 1.160 211 N HN 0.009 nan 8.380 nan 0.000 0.495 212 V N 0.811 120.732 119.914 0.013 0.000 2.483 212 V HA 0.421 4.552 4.120 0.019 0.000 0.297 212 V C 1.509 177.632 176.094 0.048 0.000 1.027 212 V CA -0.767 61.566 62.300 0.054 0.000 0.855 212 V CB 1.536 33.489 31.823 0.217 0.000 0.995 212 V HN 0.770 nan 8.190 nan 0.000 0.424 213 G N 2.972 111.783 108.800 0.018 0.000 2.480 213 G HA2 -0.137 3.835 3.960 0.019 0.000 0.216 213 G HA3 -0.137 3.835 3.960 0.019 0.000 0.216 213 G C 0.744 175.668 174.900 0.040 0.000 1.200 213 G CA 1.249 46.357 45.100 0.012 0.000 0.782 213 G HN 0.764 nan 8.290 nan 0.000 0.554 214 S N -0.531 115.218 115.700 0.082 0.000 2.733 214 S HA 0.538 5.019 4.470 0.019 0.000 0.307 214 S C -1.119 173.605 174.600 0.206 0.000 1.127 214 S CA -0.808 57.474 58.200 0.137 0.000 1.097 214 S CB 1.070 64.354 63.200 0.139 0.000 1.003 214 S HN 0.277 nan 8.310 nan 0.000 0.477 215 L N 6.983 128.282 121.223 0.126 0.000 2.265 215 L HA 0.676 5.028 4.340 0.019 0.000 0.289 215 L C -0.602 176.264 176.870 -0.008 0.000 1.033 215 L CA 0.098 54.959 54.840 0.034 0.000 0.814 215 L CB 0.449 42.554 42.059 0.076 0.000 1.203 215 L HN 0.906 nan 8.230 nan 0.000 0.423 216 H N 2.682 121.751 119.070 -0.002 0.000 2.928 216 H HA 0.825 5.393 4.556 0.019 0.000 0.371 216 H C -1.439 173.852 175.328 -0.062 0.000 1.186 216 H CA -1.315 54.694 56.048 -0.064 0.000 1.134 216 H CB 1.291 30.957 29.762 -0.159 0.000 1.824 216 H HN 0.214 nan 8.280 nan 0.000 0.554 217 V N 2.133 122.100 119.914 0.089 0.000 2.495 217 V HA 0.211 4.342 4.120 0.019 0.000 0.298 217 V C -0.767 175.399 176.094 0.119 0.000 1.031 217 V CA -0.824 61.555 62.300 0.131 0.000 0.871 217 V CB 0.626 32.565 31.823 0.192 0.000 0.988 217 V HN 0.672 nan 8.190 nan 0.000 0.432 218 Y N 2.070 122.440 120.300 0.116 0.000 2.326 218 Y HA 0.117 4.679 4.550 0.020 0.000 0.333 218 Y C 2.005 177.542 175.900 -0.606 0.000 1.240 218 Y CA 0.717 58.740 58.100 -0.129 0.000 1.365 218 Y CB 1.108 39.508 38.460 -0.100 0.000 1.289 218 Y HN 0.789 nan 8.280 nan 0.000 0.548 219 S N 1.544 116.773 115.700 -0.786 0.000 2.419 219 S HA -0.244 4.237 4.470 0.019 0.000 0.235 219 S C 1.659 175.737 174.600 -0.871 0.000 1.019 219 S CA 1.338 58.548 58.200 -1.649 0.000 0.982 219 S CB -0.486 62.169 63.200 -0.908 0.000 0.789 219 S HN 0.813 nan 8.310 nan 0.000 0.490 220 R N 0.088 120.288 120.500 -0.500 0.000 2.280 220 R HA 0.071 4.422 4.340 0.019 0.000 0.207 220 R C 1.019 177.149 176.300 -0.283 0.000 1.043 220 R CA 1.236 57.119 56.100 -0.362 0.000 1.006 220 R CB -0.594 29.463 30.300 -0.404 0.000 0.885 220 R HN 0.477 nan 8.270 nan 0.000 0.467 221 H N -0.870 118.135 119.070 -0.108 0.000 2.672 221 H HA 0.156 4.724 4.556 0.019 0.000 0.277 221 H C 0.694 175.897 175.328 -0.209 0.000 1.074 221 H CA -0.661 55.288 56.048 -0.165 0.000 1.173 221 H CB 0.219 29.864 29.762 -0.195 0.000 1.558 221 H HN 0.098 nan 8.280 nan 0.000 0.539 222 F N 1.236 121.100 119.950 -0.143 0.000 2.216 222 F HA -0.211 4.328 4.527 0.020 0.000 0.300 222 F C 2.289 177.851 175.800 -0.395 0.000 1.085 222 F CA 0.624 58.421 58.000 -0.338 0.000 1.326 222 F CB -1.061 37.666 39.000 -0.454 0.000 1.027 222 F HN 0.314 nan 8.300 nan 0.000 0.497 223 Y N -1.011 119.203 120.300 -0.144 0.000 2.333 223 Y HA -0.097 4.466 4.550 0.021 0.000 0.290 223 Y C 1.940 177.623 175.900 -0.362 0.000 1.144 223 Y CA 0.886 58.686 58.100 -0.500 0.000 1.228 223 Y CB -1.415 36.391 38.460 -1.090 0.000 0.985 223 Y HN 0.046 nan 8.280 nan 0.000 0.542 224 L N -0.171 120.439 121.223 -1.022 0.000 2.027 224 L HA -0.148 4.203 4.340 0.019 0.000 0.206 224 L C 2.521 179.071 176.870 -0.533 0.000 1.074 224 L CA 1.068 55.488 54.840 -0.701 0.000 0.745 224 L CB -0.629 41.008 42.059 -0.705 0.000 0.898 224 L HN 0.187 nan 8.230 nan 0.000 0.433 225 V N -0.075 119.409 119.914 -0.717 0.000 2.295 225 V HA -0.328 3.803 4.120 0.019 0.000 0.246 225 V C 2.163 178.189 176.094 -0.114 0.000 1.049 225 V CA 2.196 64.061 62.300 -0.725 0.000 1.024 225 V CB -0.571 30.906 31.823 -0.578 0.000 0.648 225 V HN 0.475 nan 8.190 nan 0.000 0.447 226 D N -0.827 119.543 120.400 -0.049 0.000 2.097 226 D HA -0.243 4.409 4.640 0.019 0.000 0.195 226 D C 2.192 178.717 176.300 0.374 0.000 0.989 226 D CA 1.618 55.748 54.000 0.217 0.000 0.827 226 D CB -0.253 40.769 40.800 0.370 0.000 0.966 226 D HN 0.586 nan 8.370 nan 0.000 0.456 227 H N -1.523 117.719 119.070 0.288 0.000 2.357 227 H HA -0.145 4.423 4.556 0.020 0.000 0.301 227 H C 1.949 177.438 175.328 0.269 0.000 1.082 227 H CA 1.610 57.852 56.048 0.324 0.000 1.342 227 H CB -0.457 29.505 29.762 0.333 0.000 1.389 227 H HN 0.386 nan 8.280 nan 0.000 0.511 228 W N 1.384 122.736 121.300 0.086 0.000 2.358 228 W HA -0.217 4.449 4.660 0.010 0.000 0.303 228 W C 2.653 179.245 176.519 0.123 0.000 1.208 228 W CA 1.647 59.063 57.345 0.118 0.000 1.274 228 W CB -0.937 28.714 29.460 0.317 0.000 1.138 228 W HN 0.345 nan 8.180 nan 0.000 0.515 229 W N 1.653 122.989 121.300 0.060 0.000 2.321 229 W HA -0.292 4.375 4.660 0.011 0.000 0.306 229 W C 1.816 178.180 176.519 -0.259 0.000 1.217 229 W CA 2.240 59.506 57.345 -0.132 0.000 1.257 229 W CB -0.269 29.224 29.460 0.056 0.000 1.145 229 W HN -0.029 nan 8.180 nan 0.000 0.509 230 K N -1.184 119.155 120.400 -0.102 0.000 2.116 230 K HA -0.095 4.236 4.320 0.019 0.000 0.203 230 K C 1.983 178.391 176.600 -0.320 0.000 1.052 230 K CA 2.002 58.169 56.287 -0.199 0.000 0.952 230 K CB -0.346 32.126 32.500 -0.046 0.000 0.729 230 K HN 0.183 nan 8.250 nan 0.000 0.446 231 T N -4.581 109.737 114.554 -0.393 0.000 2.964 231 T HA 0.239 4.600 4.350 0.019 0.000 0.249 231 T C 1.427 175.912 174.700 -0.357 0.000 1.000 231 T CA 0.559 62.444 62.100 -0.357 0.000 0.992 231 T CB 0.955 69.582 68.868 -0.401 0.000 1.087 231 T HN 0.287 nan 8.240 nan 0.000 0.489 232 G N 1.323 109.813 108.800 -0.517 0.000 2.175 232 G HA2 -0.202 3.769 3.960 0.019 0.000 0.244 232 G HA3 -0.202 3.769 3.960 0.019 0.000 0.244 232 G C -0.249 174.622 174.900 -0.049 0.000 0.982 232 G CA 0.018 44.793 45.100 -0.541 0.000 0.641 232 G HN 0.665 nan 8.290 nan 0.000 0.527 233 E N 1.024 121.275 120.200 0.084 0.000 2.259 233 E HA 0.432 4.793 4.350 0.019 0.000 0.281 233 E C 1.515 178.486 176.600 0.619 0.000 1.037 233 E CA 0.313 56.919 56.400 0.344 0.000 0.854 233 E CB 0.729 30.644 29.700 0.357 0.000 1.051 233 E HN 0.340 nan 8.360 nan 0.000 0.409 234 T N -0.132 114.795 114.554 0.623 0.000 3.148 234 T HA -0.013 4.348 4.350 0.019 0.000 0.253 234 T C 0.094 175.149 174.700 0.592 0.000 1.134 234 T CA 0.195 62.691 62.100 0.659 0.000 1.051 234 T CB -0.136 69.052 68.868 0.534 0.000 0.959 234 T HN 0.488 nan 8.240 nan 0.000 0.525 235 H N -0.238 119.058 119.070 0.376 0.000 3.029 235 H HA 0.591 5.158 4.556 0.018 0.000 0.358 235 H C -1.748 173.701 175.328 0.203 0.000 1.129 235 H CA -1.421 54.768 56.048 0.235 0.000 1.230 235 H CB 1.104 30.954 29.762 0.148 0.000 1.827 235 H HN 0.187 nan 8.280 nan 0.000 0.530 236 I N 1.250 121.476 120.570 -0.573 0.000 2.969 236 I HA 0.417 4.598 4.170 0.019 0.000 0.307 236 I C -0.019 175.787 176.117 -0.517 0.000 1.149 236 I CA -1.113 59.892 61.300 -0.492 0.000 1.008 236 I CB 1.886 39.664 38.000 -0.370 0.000 1.232 236 I HN 0.536 nan 8.210 nan 0.000 0.435 237 S N 1.597 117.170 115.700 -0.212 0.000 2.549 237 S HA 0.151 4.633 4.470 0.019 0.000 0.279 237 S C 1.090 175.696 174.600 0.011 0.000 1.321 237 S CA -0.195 57.991 58.200 -0.023 0.000 1.054 237 S CB 0.584 63.803 63.200 0.032 0.000 0.899 237 S HN 0.720 nan 8.310 nan 0.000 0.497 238 K N 4.210 124.599 120.400 -0.017 0.000 2.281 238 K HA -0.054 4.277 4.320 0.019 0.000 0.203 238 K C 1.625 178.165 176.600 -0.100 0.000 1.046 238 K CA 1.728 57.870 56.287 -0.243 0.000 0.938 238 K CB -0.051 32.246 32.500 -0.338 0.000 0.737 238 K HN 0.699 nan 8.250 nan 0.000 0.458 239 K N -0.321 120.061 120.400 -0.030 0.000 2.116 239 K HA -0.036 4.295 4.320 0.019 0.000 0.203 239 K C 1.149 177.755 176.600 0.010 0.000 1.052 239 K CA 1.412 57.694 56.287 -0.008 0.000 0.952 239 K CB 0.070 32.570 32.500 0.001 0.000 0.729 239 K HN 0.145 nan 8.250 nan 0.000 0.446 240 D N -0.249 120.162 120.400 0.019 0.000 2.323 240 D HA -0.080 4.571 4.640 0.019 0.000 0.209 240 D C 0.000 176.313 176.300 0.021 0.000 0.973 240 D CA 0.374 54.383 54.000 0.014 0.000 0.874 240 D CB -0.054 40.749 40.800 0.006 0.000 0.930 240 D HN 0.105 nan 8.370 nan 0.000 0.521 241 Y N 1.151 121.411 120.300 -0.067 0.000 2.425 241 Y HA 0.304 4.865 4.550 0.018 0.000 0.331 241 Y C -0.446 175.466 175.900 0.020 0.000 1.157 241 Y CA -0.447 57.638 58.100 -0.025 0.000 1.372 241 Y CB 0.643 39.115 38.460 0.020 0.000 1.253 241 Y HN -0.257 nan 8.280 nan 0.000 0.536 242 V N 6.581 126.004 119.914 -0.818 0.000 2.686 242 V HA 0.928 5.059 4.120 0.019 0.000 0.306 242 V C -0.450 175.157 176.094 -0.811 0.000 1.065 242 V CA 0.427 62.329 62.300 -0.663 0.000 0.894 242 V CB 1.163 32.832 31.823 -0.256 0.000 1.004 242 V HN 1.284 nan 8.190 nan 0.000 0.424 243 G N 5.128 113.598 108.800 -0.550 0.000 2.341 243 G HA2 0.149 4.120 3.960 0.019 0.000 0.293 243 G HA3 0.149 4.120 3.960 0.019 0.000 0.293 243 G C -0.311 174.598 174.900 0.014 0.000 1.298 243 G CA -0.049 44.933 45.100 -0.197 0.000 0.868 243 G HN 1.112 nan 8.290 nan 0.000 0.540 244 K N -1.252 119.166 120.400 0.031 0.000 2.444 244 K HA 0.195 4.526 4.320 0.019 0.000 0.193 244 K C 0.254 176.725 176.600 -0.215 0.000 1.024 244 K CA 0.602 56.809 56.287 -0.134 0.000 1.077 244 K CB 0.078 32.419 32.500 -0.265 0.000 0.833 244 K HN 0.354 nan 8.250 nan 0.000 0.517 245 Y N 1.948 122.469 120.300 0.368 0.000 2.583 245 Y HA 0.365 4.927 4.550 0.020 0.000 0.294 245 Y C 0.918 176.994 175.900 0.293 0.000 1.170 245 Y CA -0.532 57.759 58.100 0.318 0.000 1.265 245 Y CB -0.531 38.123 38.460 0.324 0.000 1.119 245 Y HN 0.207 nan 8.280 nan 0.000 0.522 246 A N 0.000 123.050 122.820 0.383 0.000 2.254 246 A HA 0.000 4.331 4.320 0.019 0.000 0.244 246 A CA 0.000 52.169 52.037 0.220 0.000 0.836 246 A CB 0.000 19.057 19.000 0.095 0.000 0.831 246 A HN 0.000 nan 8.150 nan 0.000 0.486