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 2zps_1_A DATA FIRST_RESID 1 DATA SEQUENCE IVGGYEcKAY SQPHQVSLNS GYHFcGGSLV NENWVVSAAH cYKTRVEVRL DATA SEQUENCE GEHNIKVTEG SEQFISSSRV IRHPNYSSYN IDNDIMLIKL SKPATLNTYV DATA SEQUENCE QPVALPSScA PAGTMcTVSG WGNTMSSTAD KNKLQcLNIP ILSYSDcNNS DATA SEQUENCE YPGMITNAMF cAGYLEGGKD ScQGDSGGPV VcNGELQGVV SWGYGcAEPG DATA SEQUENCE NPGVYAKVcI FNNWLTSTMA T 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.116 176.117 -0.002 0.000 1.063 1 I CA 0.000 61.291 61.300 -0.014 0.000 1.566 1 I CB 0.000 37.951 38.000 -0.082 0.000 1.214 2 V N 4.217 124.145 119.914 0.024 0.000 2.398 2 V HA 0.712 4.708 4.120 -0.206 0.000 0.286 2 V C 1.090 177.206 176.094 0.037 0.000 1.026 2 V CA 0.515 62.834 62.300 0.032 0.000 0.868 2 V CB 1.342 33.193 31.823 0.047 0.000 0.982 2 V HN 1.139 nan 8.190 nan 0.000 0.443 3 G N 3.577 112.394 108.800 0.029 0.000 2.143 3 G HA2 -0.147 3.690 3.960 -0.206 0.000 0.248 3 G HA3 -0.147 3.690 3.960 -0.206 0.000 0.248 3 G C 0.464 175.392 174.900 0.047 0.000 0.991 3 G CA 0.230 45.352 45.100 0.036 0.000 0.689 3 G HN 1.284 nan 8.290 nan 0.000 0.522 4 G N -0.740 108.068 108.800 0.014 0.000 2.736 4 G HA2 0.861 4.697 3.960 -0.206 0.000 0.229 4 G HA3 0.861 4.697 3.960 -0.206 0.000 0.229 4 G C -0.329 174.595 174.900 0.040 0.000 1.380 4 G CA -0.392 44.692 45.100 -0.027 0.000 1.040 4 G HN 1.197 nan 8.290 nan 0.000 0.568 5 Y N -2.315 117.985 120.300 -0.001 0.000 2.581 5 Y HA 0.688 5.114 4.550 -0.207 0.000 0.345 5 Y C -0.165 175.730 175.900 -0.008 0.000 1.036 5 Y CA -1.583 56.516 58.100 -0.002 0.000 1.042 5 Y CB 1.155 39.615 38.460 0.001 0.000 1.289 5 Y HN 0.554 nan 8.280 nan 0.000 0.471 6 E N 1.360 121.635 120.200 0.124 0.000 2.376 6 E HA 0.228 4.454 4.350 -0.206 0.000 0.266 6 E C -0.799 175.870 176.600 0.114 0.000 1.009 6 E CA -0.394 56.043 56.400 0.061 0.000 0.902 6 E CB 0.458 30.220 29.700 0.104 0.000 0.972 6 E HN 0.766 nan 8.360 nan 0.000 0.439 7 c N 5.017 123.629 118.600 0.021 0.000 2.689 7 c HA 0.149 4.595 4.570 -0.206 0.000 0.409 7 c C 0.469 174.596 174.090 0.062 0.000 1.293 7 c CA -0.707 55.648 56.329 0.044 0.000 2.136 7 c CB 0.021 42.510 42.510 -0.035 0.000 2.719 7 c HN 0.631 nan 8.230 nan 0.000 0.644 8 K N 1.863 122.273 120.400 0.017 0.000 2.326 8 K HA 0.321 4.517 4.320 -0.206 0.000 0.275 8 K C 0.351 176.782 176.600 -0.282 0.000 1.018 8 K CA 0.223 56.452 56.287 -0.096 0.000 0.962 8 K CB 0.473 32.956 32.500 -0.028 0.000 0.953 8 K HN 0.850 nan 8.250 nan 0.000 0.475 9 A N 3.183 125.632 122.820 -0.619 0.000 2.566 9 A HA 0.034 4.230 4.320 -0.206 0.000 0.245 9 A C -0.416 176.825 177.584 -0.571 0.000 1.056 9 A CA 0.241 51.653 52.037 -1.041 0.000 0.757 9 A CB -0.767 17.507 19.000 -1.211 0.000 0.979 9 A HN 0.738 nan 8.150 nan 0.000 0.508 10 Y N 0.473 120.781 120.300 0.013 0.000 4.668 10 Y HA -0.293 4.133 4.550 -0.207 0.000 0.234 10 Y C 1.791 177.729 175.900 0.064 0.000 1.056 10 Y CA 0.914 59.073 58.100 0.099 0.000 2.025 10 Y CB -2.650 35.934 38.460 0.207 0.000 1.613 10 Y HN 0.990 nan 8.280 nan 0.000 0.653 11 S N -1.420 114.333 115.700 0.090 0.000 2.562 11 S HA 0.053 4.399 4.470 -0.206 0.000 0.221 11 S C 0.734 175.383 174.600 0.083 0.000 0.975 11 S CA 0.492 58.742 58.200 0.084 0.000 0.918 11 S CB 0.225 63.456 63.200 0.052 0.000 0.772 11 S HN 0.406 nan 8.310 nan 0.000 0.531 12 Q N 1.207 121.027 119.800 0.032 0.000 2.943 12 Q HA 0.289 4.505 4.340 -0.206 0.000 0.327 12 Q C -2.293 173.583 176.000 -0.208 0.000 0.937 12 Q CA -1.694 54.043 55.803 -0.109 0.000 0.914 12 Q CB 1.150 29.755 28.738 -0.222 0.000 1.339 12 Q HN 0.349 nan 8.270 nan 0.000 0.417 13 P HA -0.198 nan 4.420 nan 0.000 0.226 13 P C 0.797 178.141 177.300 0.074 0.000 1.146 13 P CA 1.405 64.567 63.100 0.103 0.000 0.773 13 P CB 0.105 31.895 31.700 0.150 0.000 0.772 14 H N -1.617 117.523 119.070 0.118 0.000 2.544 14 H HA 0.148 4.580 4.556 -0.206 0.000 0.269 14 H C 0.845 176.248 175.328 0.126 0.000 0.970 14 H CA -0.209 55.905 56.048 0.110 0.000 1.219 14 H CB -0.532 29.282 29.762 0.087 0.000 1.421 14 H HN 0.120 nan 8.280 nan 0.000 0.555 15 Q N 2.776 122.346 119.800 -0.384 0.000 2.289 15 Q HA 0.282 4.498 4.340 -0.206 0.000 0.273 15 Q C -0.306 175.784 176.000 0.151 0.000 1.029 15 Q CA -0.182 55.554 55.803 -0.111 0.000 0.896 15 Q CB 0.837 29.440 28.738 -0.226 0.000 1.182 15 Q HN 0.342 nan 8.270 nan 0.000 0.385 16 V N 0.789 120.836 119.914 0.221 0.000 3.001 16 V HA 0.829 4.825 4.120 -0.206 0.000 0.314 16 V C -0.688 175.593 176.094 0.311 0.000 1.099 16 V CA -0.759 61.688 62.300 0.245 0.000 0.989 16 V CB 2.065 33.972 31.823 0.140 0.000 1.040 16 V HN 0.710 nan 8.190 nan 0.000 0.434 17 S N 2.702 118.494 115.700 0.154 0.000 2.449 17 S HA 0.688 5.035 4.470 -0.206 0.000 0.310 17 S C -0.652 173.881 174.600 -0.112 0.000 1.096 17 S CA -0.715 57.524 58.200 0.064 0.000 1.095 17 S CB 0.538 63.569 63.200 -0.281 0.000 1.007 17 S HN 0.774 nan 8.310 nan 0.000 0.474 18 L N 5.325 126.371 121.223 -0.295 0.000 2.265 18 L HA 0.471 4.687 4.340 -0.206 0.000 0.288 18 L C 0.435 177.003 176.870 -0.503 0.000 1.058 18 L CA -0.587 53.964 54.840 -0.480 0.000 0.809 18 L CB 0.745 42.300 42.059 -0.839 0.000 1.179 18 L HN 0.635 nan 8.230 nan 0.000 0.429 19 N N 1.939 120.547 118.700 -0.154 0.000 2.342 19 N HA 0.268 4.884 4.740 -0.206 0.000 0.293 19 N C -1.368 174.234 175.510 0.152 0.000 1.026 19 N CA -0.085 52.963 53.050 -0.005 0.000 0.857 19 N CB 2.163 40.524 38.487 -0.210 0.000 1.256 19 N HN 0.448 nan 8.380 nan 0.000 0.484 20 S N 2.302 118.127 115.700 0.208 0.000 2.312 20 S HA 0.498 4.844 4.470 -0.206 0.000 0.173 20 S C 0.712 175.298 174.600 -0.024 0.000 1.488 20 S CA 0.401 58.605 58.200 0.005 0.000 1.239 20 S CB -0.675 62.389 63.200 -0.227 0.000 1.215 20 S HN 0.942 nan 8.310 nan 0.000 0.438 21 G N 2.907 111.646 108.800 -0.101 0.000 2.708 21 G HA2 -0.262 3.574 3.960 -0.206 0.000 0.229 21 G HA3 -0.262 3.574 3.960 -0.206 0.000 0.229 21 G C -0.270 174.358 174.900 -0.455 0.000 1.236 21 G CA 0.695 45.671 45.100 -0.206 0.000 0.749 21 G HN 0.703 nan 8.290 nan 0.000 0.515 22 Y N -0.705 119.595 120.300 -0.001 0.000 2.615 22 Y HA 0.632 5.058 4.550 -0.207 0.000 0.341 22 Y C 0.279 176.224 175.900 0.075 0.000 1.089 22 Y CA -0.617 57.495 58.100 0.019 0.000 1.049 22 Y CB 0.994 39.472 38.460 0.031 0.000 1.296 22 Y HN 0.471 nan 8.280 nan 0.000 0.470 23 H N 1.437 120.581 119.070 0.123 0.000 2.928 23 H HA 0.129 4.561 4.556 -0.207 0.000 0.338 23 H C -0.042 175.380 175.328 0.156 0.000 1.047 23 H CA 0.450 56.500 56.048 0.004 0.000 1.435 23 H CB 0.326 30.016 29.762 -0.121 0.000 1.428 23 H HN 0.553 nan 8.280 nan 0.000 0.590 24 F N 0.823 120.387 119.950 -0.644 0.000 2.925 24 F HA 0.437 4.840 4.527 -0.207 0.000 0.359 24 F C -0.659 174.889 175.800 -0.420 0.000 1.038 24 F CA -0.713 57.051 58.000 -0.393 0.000 1.130 24 F CB 0.018 38.913 39.000 -0.176 0.000 1.093 24 F HN 0.503 nan 8.300 nan 0.000 0.561 25 c N 0.615 118.506 118.600 -1.182 0.000 3.307 25 c HA 0.748 5.195 4.570 -0.206 0.000 0.333 25 c C 0.599 174.461 174.090 -0.380 0.000 1.291 25 c CA -0.579 55.374 56.329 -0.627 0.000 1.273 25 c CB 1.141 43.297 42.510 -0.590 0.000 1.580 25 c HN 0.712 nan 8.230 nan 0.000 0.481 26 G N -0.021 108.760 108.800 -0.032 0.000 2.531 26 G HA2 0.824 4.660 3.960 -0.206 0.000 0.313 26 G HA3 0.824 4.660 3.960 -0.206 0.000 0.313 26 G C -0.270 174.653 174.900 0.039 0.000 1.238 26 G CA 0.193 45.376 45.100 0.139 0.000 0.994 26 G HN 1.447 nan 8.290 nan 0.000 0.493 27 G N -1.841 107.021 108.800 0.103 0.000 2.559 27 G HA2 0.522 4.358 3.960 -0.206 0.000 0.291 27 G HA3 0.522 4.358 3.960 -0.206 0.000 0.291 27 G C -1.410 173.578 174.900 0.147 0.000 1.424 27 G CA -0.314 44.842 45.100 0.093 0.000 0.786 27 G HN 0.857 nan 8.290 nan 0.000 0.485 28 S N -0.470 115.327 115.700 0.161 0.000 2.594 28 S HA 0.486 4.832 4.470 -0.206 0.000 0.296 28 S C -0.717 173.998 174.600 0.191 0.000 1.124 28 S CA -0.486 57.845 58.200 0.218 0.000 1.011 28 S CB 1.650 64.985 63.200 0.225 0.000 1.016 28 S HN 0.756 nan 8.310 nan 0.000 0.485 29 L N 4.999 126.346 121.223 0.207 0.000 2.360 29 L HA 0.329 4.545 4.340 -0.206 0.000 0.276 29 L C 0.797 177.767 176.870 0.167 0.000 1.121 29 L CA 0.414 55.360 54.840 0.176 0.000 0.845 29 L CB 0.833 42.991 42.059 0.164 0.000 1.143 29 L HN 0.614 nan 8.230 nan 0.000 0.452 30 V N 0.855 120.863 119.914 0.156 0.000 3.605 30 V HA 0.502 4.498 4.120 -0.206 0.000 0.284 30 V C -0.106 176.058 176.094 0.117 0.000 1.386 30 V CA 0.561 62.933 62.300 0.120 0.000 1.053 30 V CB -1.093 30.789 31.823 0.099 0.000 0.857 30 V HN 0.956 nan 8.190 nan 0.000 0.436 31 N N -1.133 117.657 118.700 0.151 0.000 3.348 31 N HA 0.120 4.736 4.740 -0.206 0.000 0.233 31 N C 0.503 176.095 175.510 0.135 0.000 1.440 31 N CA -0.015 53.120 53.050 0.141 0.000 0.887 31 N CB 0.358 38.946 38.487 0.168 0.000 1.410 31 N HN -0.033 nan 8.380 nan 0.000 0.502 32 E N -0.011 120.249 120.200 0.100 0.000 2.331 32 E HA -0.185 4.041 4.350 -0.206 0.000 0.199 32 E C -0.279 176.338 176.600 0.027 0.000 1.008 32 E CA 1.423 57.860 56.400 0.062 0.000 0.843 32 E CB -0.513 29.213 29.700 0.043 0.000 0.761 32 E HN 0.626 nan 8.360 nan 0.000 0.507 33 N N -0.909 117.813 118.700 0.036 0.000 2.171 33 N HA 0.085 4.701 4.740 -0.206 0.000 0.212 33 N C -0.796 174.475 175.510 -0.398 0.000 1.184 33 N CA 0.081 53.027 53.050 -0.174 0.000 0.888 33 N CB 0.417 38.770 38.487 -0.224 0.000 1.038 33 N HN 0.102 nan 8.380 nan 0.000 0.517 34 W N 0.440 121.745 121.300 0.009 0.000 2.915 34 W HA 0.578 5.114 4.660 -0.206 0.000 0.337 34 W C -0.628 175.905 176.519 0.024 0.000 1.102 34 W CA -0.622 56.727 57.345 0.005 0.000 1.224 34 W CB 1.379 30.829 29.460 -0.017 0.000 1.416 34 W HN -0.441 nan 8.180 nan 0.000 0.503 35 V N 3.117 123.202 119.914 0.284 0.000 2.656 35 V HA 0.529 4.525 4.120 -0.206 0.000 0.307 35 V C -0.634 175.580 176.094 0.201 0.000 1.051 35 V CA -1.116 61.301 62.300 0.194 0.000 0.893 35 V CB 1.832 33.726 31.823 0.119 0.000 0.999 35 V HN 0.305 nan 8.190 nan 0.000 0.426 36 V N 3.582 123.595 119.914 0.165 0.000 2.427 36 V HA 0.743 4.740 4.120 -0.206 0.000 0.286 36 V C 0.210 176.375 176.094 0.119 0.000 1.034 36 V CA 0.243 62.632 62.300 0.149 0.000 0.893 36 V CB 1.676 33.583 31.823 0.139 0.000 0.982 36 V HN 0.980 nan 8.190 nan 0.000 0.452 37 S N 2.813 118.571 115.700 0.098 0.000 2.880 37 S HA 0.869 5.216 4.470 -0.206 0.000 0.308 37 S C -0.683 173.928 174.600 0.018 0.000 1.195 37 S CA 0.073 58.301 58.200 0.047 0.000 0.866 37 S CB 1.702 64.906 63.200 0.007 0.000 1.254 37 S HN 1.089 nan 8.310 nan 0.000 0.571 38 A N 0.609 123.399 122.820 -0.049 0.000 2.310 38 A HA 0.745 4.941 4.320 -0.206 0.000 0.299 38 A C 1.127 178.608 177.584 -0.171 0.000 1.147 38 A CA 0.149 52.133 52.037 -0.088 0.000 0.818 38 A CB 0.476 19.404 19.000 -0.120 0.000 1.096 38 A HN 1.321 nan 8.150 nan 0.000 0.495 39 A N 1.201 123.877 122.820 -0.240 0.000 1.972 39 A HA -0.156 4.041 4.320 -0.206 0.000 0.219 39 A C 1.722 179.011 177.584 -0.492 0.000 1.169 39 A CA 1.755 53.499 52.037 -0.488 0.000 0.635 39 A CB -0.930 17.456 19.000 -1.025 0.000 0.810 39 A HN 1.082 nan 8.150 nan 0.000 0.446 40 H N -2.209 116.670 119.070 -0.319 0.000 2.563 40 H HA 0.018 4.450 4.556 -0.207 0.000 0.272 40 H C 1.201 176.561 175.328 0.052 0.000 1.005 40 H CA 1.164 57.172 56.048 -0.066 0.000 1.171 40 H CB -0.627 29.186 29.762 0.086 0.000 1.351 40 H HN 0.396 nan 8.280 nan 0.000 0.602 41 c N 0.943 119.381 118.600 -0.270 0.000 2.697 41 c HA 0.093 4.539 4.570 -0.206 0.000 0.267 41 c C 0.838 175.014 174.090 0.143 0.000 1.278 41 c CA -0.733 55.571 56.329 -0.043 0.000 1.708 41 c CB -2.107 40.332 42.510 -0.118 0.000 1.860 41 c HN 0.558 nan 8.230 nan 0.000 0.589 42 Y N 3.118 123.395 120.300 -0.038 0.000 2.903 42 Y HA 0.139 4.565 4.550 -0.207 0.000 0.338 42 Y C 0.400 176.301 175.900 0.003 0.000 1.265 42 Y CA 1.058 59.150 58.100 -0.012 0.000 1.532 42 Y CB 0.183 38.609 38.460 -0.057 0.000 1.293 42 Y HN 0.260 nan 8.280 nan 0.000 0.609 43 K N 2.821 122.618 120.400 -1.005 0.000 2.562 43 K HA 0.101 4.297 4.320 -0.206 0.000 0.267 43 K C 0.611 176.609 176.600 -1.003 0.000 0.938 43 K CA -0.041 55.765 56.287 -0.801 0.000 0.840 43 K CB 1.860 34.132 32.500 -0.380 0.000 1.390 43 K HN 0.679 nan 8.250 nan 0.000 0.428 44 T N -0.519 113.673 114.554 -0.604 0.000 2.759 44 T HA -0.170 4.057 4.350 -0.206 0.000 0.269 44 T C 0.581 175.163 174.700 -0.196 0.000 1.042 44 T CA 0.975 62.900 62.100 -0.291 0.000 1.140 44 T CB -0.202 68.615 68.868 -0.085 0.000 0.864 44 T HN 0.717 nan 8.240 nan 0.000 0.455 45 R N -0.154 120.233 120.500 -0.189 0.000 2.626 45 R HA 0.683 4.899 4.340 -0.206 0.000 0.274 45 R C -1.543 174.696 176.300 -0.101 0.000 1.031 45 R CA -1.029 55.001 56.100 -0.116 0.000 0.898 45 R CB 2.260 32.512 30.300 -0.080 0.000 1.222 45 R HN 0.262 nan 8.270 nan 0.000 0.455 46 V N -2.069 117.812 119.914 -0.056 0.000 3.087 46 V HA 0.556 4.553 4.120 -0.206 0.000 0.306 46 V C -0.936 175.144 176.094 -0.023 0.000 1.187 46 V CA -1.008 61.291 62.300 -0.001 0.000 0.999 46 V CB 2.048 33.917 31.823 0.077 0.000 1.049 46 V HN 1.003 nan 8.190 nan 0.000 0.431 47 E N 1.774 121.956 120.200 -0.030 0.000 2.134 47 E HA 0.610 4.837 4.350 -0.206 0.000 0.278 47 E C -1.266 175.274 176.600 -0.100 0.000 0.959 47 E CA -0.673 55.681 56.400 -0.077 0.000 0.783 47 E CB 1.902 31.522 29.700 -0.133 0.000 1.095 47 E HN 0.728 nan 8.360 nan 0.000 0.399 48 V N 5.975 125.849 119.914 -0.067 0.000 2.406 48 V HA 0.308 4.304 4.120 -0.206 0.000 0.272 48 V C 0.162 176.240 176.094 -0.027 0.000 1.043 48 V CA -0.371 61.899 62.300 -0.049 0.000 0.915 48 V CB 1.047 32.864 31.823 -0.010 0.000 0.988 48 V HN 0.663 nan 8.190 nan 0.000 0.466 49 R N 5.306 125.773 120.500 -0.054 0.000 2.288 49 R HA 0.618 4.834 4.340 -0.206 0.000 0.326 49 R C -1.344 175.031 176.300 0.126 0.000 0.959 49 R CA -0.624 55.494 56.100 0.030 0.000 0.834 49 R CB 1.224 31.391 30.300 -0.223 0.000 1.157 49 R HN 0.489 nan 8.270 nan 0.000 0.470 50 L N 0.375 121.715 121.223 0.194 0.000 2.332 50 L HA 0.570 4.786 4.340 -0.206 0.000 0.269 50 L C 1.304 178.294 176.870 0.200 0.000 1.016 50 L CA -0.227 54.722 54.840 0.182 0.000 0.809 50 L CB 1.417 43.562 42.059 0.144 0.000 1.280 50 L HN 0.813 nan 8.230 nan 0.000 0.447 51 G N -0.305 108.629 108.800 0.223 0.000 2.221 51 G HA2 -0.193 3.643 3.960 -0.206 0.000 0.265 51 G HA3 -0.193 3.643 3.960 -0.206 0.000 0.265 51 G C 0.049 175.149 174.900 0.333 0.000 1.041 51 G CA -0.238 45.000 45.100 0.229 0.000 0.807 51 G HN 0.475 nan 8.290 nan 0.000 0.502 52 E N -1.318 119.114 120.200 0.387 0.000 2.242 52 E HA 0.571 4.797 4.350 -0.206 0.000 0.275 52 E C 0.669 177.591 176.600 0.537 0.000 1.002 52 E CA -0.588 56.038 56.400 0.378 0.000 0.841 52 E CB 1.816 31.599 29.700 0.139 0.000 1.109 52 E HN 0.441 nan 8.360 nan 0.000 0.394 53 H N 1.415 120.658 119.070 0.290 0.000 2.074 53 H HA 0.131 4.563 4.556 -0.207 0.000 0.198 53 H C -0.102 175.409 175.328 0.305 0.000 0.938 53 H CA 0.166 56.328 56.048 0.189 0.000 1.125 53 H CB 0.473 30.130 29.762 -0.175 0.000 1.195 53 H HN 0.308 nan 8.280 nan 0.000 0.430 54 N N 1.780 120.508 118.700 0.047 0.000 2.439 54 N HA 0.071 4.687 4.740 -0.206 0.000 0.249 54 N C 0.983 176.459 175.510 -0.057 0.000 1.003 54 N CA -0.071 52.966 53.050 -0.022 0.000 0.942 54 N CB 0.479 38.977 38.487 0.018 0.000 1.115 54 N HN 0.624 nan 8.380 nan 0.000 0.505 55 I N 0.697 121.130 120.570 -0.228 0.000 3.176 55 I HA 0.037 4.083 4.170 -0.206 0.000 0.275 55 I C 1.545 177.561 176.117 -0.167 0.000 1.298 55 I CA 0.716 61.803 61.300 -0.356 0.000 1.445 55 I CB 0.102 37.633 38.000 -0.782 0.000 1.075 55 I HN 0.317 nan 8.210 nan 0.000 0.482 56 K N 1.175 121.524 120.400 -0.085 0.000 2.361 56 K HA 0.267 4.463 4.320 -0.206 0.000 0.194 56 K C -0.089 176.511 176.600 -0.001 0.000 1.032 56 K CA 0.187 56.457 56.287 -0.028 0.000 1.048 56 K CB 0.730 33.226 32.500 -0.006 0.000 0.842 56 K HN 0.247 nan 8.250 nan 0.000 0.526 57 V N 1.085 121.003 119.914 0.006 0.000 2.735 57 V HA 0.202 4.198 4.120 -0.206 0.000 0.310 57 V C -0.506 175.606 176.094 0.030 0.000 1.061 57 V CA -0.995 61.317 62.300 0.020 0.000 0.913 57 V CB 1.870 33.707 31.823 0.023 0.000 1.005 57 V HN 0.021 nan 8.190 nan 0.000 0.428 58 T N 3.147 117.712 114.554 0.019 0.000 2.779 58 T HA 0.228 4.455 4.350 -0.206 0.000 0.296 58 T C 0.706 175.406 174.700 -0.001 0.000 0.938 58 T CA -0.040 62.059 62.100 -0.002 0.000 1.119 58 T CB 0.656 69.502 68.868 -0.037 0.000 0.891 58 T HN 0.818 nan 8.240 nan 0.000 0.526 59 E N 1.381 121.586 120.200 0.008 0.000 2.526 59 E HA 0.325 4.552 4.350 -0.206 0.000 0.208 59 E C 1.653 178.225 176.600 -0.046 0.000 0.997 59 E CA 0.023 56.436 56.400 0.021 0.000 0.961 59 E CB 0.597 30.363 29.700 0.111 0.000 1.030 59 E HN 0.914 nan 8.360 nan 0.000 0.483 60 G N 1.367 110.108 108.800 -0.098 0.000 2.213 60 G HA2 -0.343 3.493 3.960 -0.206 0.000 0.236 60 G HA3 -0.343 3.493 3.960 -0.206 0.000 0.236 60 G C 1.191 175.941 174.900 -0.250 0.000 0.991 60 G CA 0.590 45.597 45.100 -0.153 0.000 0.629 60 G HN 0.383 nan 8.290 nan 0.000 0.517 61 S N -0.063 115.432 115.700 -0.341 0.000 2.540 61 S HA 0.461 4.807 4.470 -0.206 0.000 0.218 61 S C 0.437 174.914 174.600 -0.206 0.000 0.977 61 S CA 0.546 58.433 58.200 -0.523 0.000 0.918 61 S CB 0.611 63.068 63.200 -1.238 0.000 0.806 61 S HN 0.522 nan 8.310 nan 0.000 0.496 62 E N 1.935 122.050 120.200 -0.142 0.000 2.366 62 E HA 0.425 4.651 4.350 -0.206 0.000 0.266 62 E C -0.363 176.140 176.600 -0.162 0.000 1.051 62 E CA 0.120 56.465 56.400 -0.091 0.000 0.884 62 E CB 0.416 30.029 29.700 -0.146 0.000 1.006 62 E HN 0.378 nan 8.360 nan 0.000 0.417 63 Q N 1.746 121.534 119.800 -0.018 0.000 2.275 63 Q HA 0.335 4.551 4.340 -0.206 0.000 0.266 63 Q C -1.325 174.819 176.000 0.240 0.000 1.002 63 Q CA -0.602 55.203 55.803 0.003 0.000 0.761 63 Q CB 1.161 29.924 28.738 0.042 0.000 1.255 63 Q HN 0.375 nan 8.270 nan 0.000 0.446 64 F N 3.501 123.437 119.950 -0.024 0.000 2.404 64 F HA 0.538 4.941 4.527 -0.206 0.000 0.354 64 F C 0.102 175.883 175.800 -0.031 0.000 1.122 64 F CA -1.200 56.781 58.000 -0.031 0.000 1.080 64 F CB 0.628 39.605 39.000 -0.040 0.000 1.131 64 F HN 0.338 nan 8.300 nan 0.000 0.471 65 I N 2.639 123.294 120.570 0.142 0.000 2.499 65 I HA 0.235 4.281 4.170 -0.206 0.000 0.288 65 I C -0.130 175.992 176.117 0.008 0.000 1.048 65 I CA -0.831 60.502 61.300 0.054 0.000 1.062 65 I CB 2.237 40.253 38.000 0.026 0.000 1.238 65 I HN 0.502 nan 8.210 nan 0.000 0.426 66 S N 3.779 119.475 115.700 -0.007 0.000 2.576 66 S HA 0.350 4.696 4.470 -0.206 0.000 0.276 66 S C 0.282 174.851 174.600 -0.052 0.000 1.339 66 S CA -0.772 57.410 58.200 -0.030 0.000 1.039 66 S CB 1.184 64.367 63.200 -0.028 0.000 0.902 66 S HN 0.678 nan 8.310 nan 0.000 0.516 67 S N 1.420 117.085 115.700 -0.058 0.000 2.592 67 S HA 0.372 4.718 4.470 -0.206 0.000 0.271 67 S C 0.877 175.428 174.600 -0.082 0.000 1.326 67 S CA -0.202 57.951 58.200 -0.078 0.000 1.024 67 S CB 1.040 64.203 63.200 -0.062 0.000 0.921 67 S HN 1.207 nan 8.310 nan 0.000 0.527 68 S N 1.155 116.787 115.700 -0.114 0.000 2.559 68 S HA 0.387 4.733 4.470 -0.206 0.000 0.226 68 S C 0.344 174.900 174.600 -0.074 0.000 1.030 68 S CA -0.707 57.435 58.200 -0.097 0.000 0.956 68 S CB -0.082 63.042 63.200 -0.126 0.000 0.900 68 S HN 0.775 nan 8.310 nan 0.000 0.510 69 R N 0.140 120.591 120.500 -0.081 0.000 2.604 69 R HA 0.574 4.790 4.340 -0.206 0.000 0.261 69 R C -2.236 174.095 176.300 0.053 0.000 1.080 69 R CA -0.510 55.589 56.100 -0.001 0.000 0.917 69 R CB 2.416 32.725 30.300 0.015 0.000 1.252 69 R HN 0.099 nan 8.270 nan 0.000 0.456 70 V N 4.445 124.441 119.914 0.138 0.000 2.447 70 V HA 0.480 4.476 4.120 -0.206 0.000 0.292 70 V C -0.451 175.839 176.094 0.326 0.000 1.021 70 V CA -0.561 61.866 62.300 0.212 0.000 0.850 70 V CB 1.695 33.598 31.823 0.133 0.000 1.005 70 V HN 0.586 nan 8.190 nan 0.000 0.426 71 I N 4.907 125.668 120.570 0.319 0.000 2.390 71 I HA 0.510 4.556 4.170 -0.206 0.000 0.283 71 I C 0.390 176.704 176.117 0.329 0.000 1.016 71 I CA -0.527 60.958 61.300 0.308 0.000 1.151 71 I CB 1.418 39.604 38.000 0.310 0.000 1.293 71 I HN 0.482 nan 8.210 nan 0.000 0.458 72 R N 3.391 123.988 120.500 0.162 0.000 2.582 72 R HA 0.212 4.428 4.340 -0.206 0.000 0.271 72 R C 0.401 176.709 176.300 0.013 0.000 1.078 72 R CA -0.628 55.490 56.100 0.031 0.000 1.127 72 R CB 0.460 30.651 30.300 -0.182 0.000 1.038 72 R HN 0.494 nan 8.270 nan 0.000 0.500 73 H N 4.761 123.633 119.070 -0.329 0.000 3.001 73 H HA -0.012 4.423 4.556 -0.202 0.000 0.334 73 H C -1.439 173.679 175.328 -0.348 0.000 1.034 73 H CA -1.253 54.319 56.048 -0.794 0.000 1.420 73 H CB 1.218 30.417 29.762 -0.939 0.000 1.405 73 H HN 0.445 nan 8.280 nan 0.000 0.593 74 P HA -0.152 nan 4.420 nan 0.000 0.218 74 P C 0.057 177.343 177.300 -0.023 0.000 1.146 74 P CA 1.471 64.437 63.100 -0.224 0.000 0.813 74 P CB 0.268 31.815 31.700 -0.255 0.000 0.778 75 N N -1.957 116.863 118.700 0.201 0.000 2.251 75 N HA 0.030 4.646 4.740 -0.206 0.000 0.217 75 N C 0.041 175.601 175.510 0.084 0.000 1.124 75 N CA -0.581 52.568 53.050 0.166 0.000 0.843 75 N CB -0.234 38.369 38.487 0.193 0.000 1.024 75 N HN 0.123 nan 8.380 nan 0.000 0.501 76 Y N 2.769 123.053 120.300 -0.027 0.000 2.497 76 Y HA 0.092 4.517 4.550 -0.209 0.000 0.334 76 Y C -0.089 175.694 175.900 -0.196 0.000 1.199 76 Y CA -0.716 57.309 58.100 -0.125 0.000 1.425 76 Y CB 0.492 38.881 38.460 -0.118 0.000 1.291 76 Y HN -0.066 nan 8.280 nan 0.000 0.562 77 S N 2.579 117.581 115.700 -1.164 0.000 2.672 77 S HA 0.286 4.633 4.470 -0.206 0.000 0.291 77 S C 0.308 174.027 174.600 -1.468 0.000 1.145 77 S CA -0.286 57.139 58.200 -1.291 0.000 1.013 77 S CB 1.184 63.554 63.200 -1.382 0.000 1.017 77 S HN 0.807 nan 8.310 nan 0.000 0.487 78 S N 1.622 116.644 115.700 -1.129 0.000 2.481 78 S HA -0.138 4.208 4.470 -0.206 0.000 0.231 78 S C 1.518 175.890 174.600 -0.380 0.000 0.996 78 S CA 0.585 58.430 58.200 -0.591 0.000 0.942 78 S CB -1.051 62.022 63.200 -0.211 0.000 0.768 78 S HN 0.957 nan 8.310 nan 0.000 0.520 79 Y N 2.979 123.121 120.300 -0.263 0.000 2.509 79 Y HA 0.248 4.673 4.550 -0.210 0.000 0.293 79 Y C 1.343 177.103 175.900 -0.234 0.000 1.133 79 Y CA 0.424 58.401 58.100 -0.205 0.000 1.283 79 Y CB -1.319 37.046 38.460 -0.159 0.000 1.001 79 Y HN 0.663 nan 8.280 nan 0.000 0.555 80 N N -1.101 117.467 118.700 -0.220 0.000 2.011 80 N HA 0.121 4.737 4.740 -0.206 0.000 0.228 80 N C 0.011 175.307 175.510 -0.357 0.000 1.378 80 N CA 0.288 53.212 53.050 -0.211 0.000 0.852 80 N CB 0.663 39.152 38.487 0.004 0.000 1.111 80 N HN 0.035 nan 8.380 nan 0.000 0.497 81 I N 1.325 121.668 120.570 -0.378 0.000 5.805 81 I HA -0.220 3.826 4.170 -0.206 0.000 0.126 81 I C -0.435 175.655 176.117 -0.045 0.000 1.817 81 I CA 0.672 61.857 61.300 -0.191 0.000 2.039 81 I CB -2.656 35.198 38.000 -0.244 0.000 3.393 81 I HN 0.436 nan 8.210 nan 0.000 0.170 82 D N 2.469 122.776 120.400 -0.156 0.000 2.414 82 D HA 0.143 4.659 4.640 -0.206 0.000 0.242 82 D C 1.016 177.324 176.300 0.013 0.000 1.129 82 D CA 0.612 54.592 54.000 -0.034 0.000 0.885 82 D CB 0.419 41.174 40.800 -0.074 0.000 1.198 82 D HN 0.250 nan 8.370 nan 0.000 0.437 83 N N 2.460 121.203 118.700 0.071 0.000 2.714 83 N HA -0.235 4.381 4.740 -0.206 0.000 0.253 83 N C -0.921 174.592 175.510 0.005 0.000 1.024 83 N CA 0.527 53.558 53.050 -0.032 0.000 0.726 83 N CB -0.946 37.392 38.487 -0.249 0.000 0.908 83 N HN 0.506 nan 8.380 nan 0.000 0.542 84 D N 1.111 121.577 120.400 0.111 0.000 2.688 84 D HA 0.351 4.867 4.640 -0.206 0.000 0.228 84 D C 0.098 176.370 176.300 -0.046 0.000 1.116 84 D CA 0.047 54.126 54.000 0.132 0.000 1.023 84 D CB -0.267 40.692 40.800 0.265 0.000 1.100 84 D HN 0.514 nan 8.370 nan 0.000 0.487 85 I N 1.185 121.631 120.570 -0.207 0.000 2.769 85 I HA 0.483 4.529 4.170 -0.206 0.000 0.298 85 I C -1.494 174.565 176.117 -0.097 0.000 1.128 85 I CA -0.960 60.222 61.300 -0.197 0.000 1.031 85 I CB 1.829 39.560 38.000 -0.448 0.000 1.235 85 I HN 0.093 nan 8.210 nan 0.000 0.423 86 M N 7.154 126.803 119.600 0.082 0.000 2.520 86 M HA 0.508 4.864 4.480 -0.206 0.000 0.280 86 M C -2.406 174.063 176.300 0.281 0.000 1.232 86 M CA -0.639 54.794 55.300 0.221 0.000 0.892 86 M CB 2.318 34.978 32.600 0.101 0.000 1.728 86 M HN 0.526 nan 8.290 nan 0.000 0.475 87 L N 4.000 125.425 121.223 0.337 0.000 2.329 87 L HA 0.650 4.866 4.340 -0.206 0.000 0.279 87 L C -1.196 175.886 176.870 0.354 0.000 1.014 87 L CA -0.742 54.275 54.840 0.294 0.000 0.814 87 L CB 2.176 44.304 42.059 0.115 0.000 1.257 87 L HN 0.677 nan 8.230 nan 0.000 0.424 88 I N 3.360 124.128 120.570 0.330 0.000 2.418 88 I HA 0.324 4.370 4.170 -0.206 0.000 0.287 88 I C -0.307 175.802 176.117 -0.014 0.000 1.008 88 I CA -0.591 60.804 61.300 0.159 0.000 1.104 88 I CB 1.926 39.973 38.000 0.077 0.000 1.264 88 I HN 0.482 nan 8.210 nan 0.000 0.438 89 K N 6.977 127.173 120.400 -0.340 0.000 2.172 89 K HA 0.561 4.758 4.320 -0.206 0.000 0.276 89 K C -0.953 175.361 176.600 -0.478 0.000 1.013 89 K CA -0.560 55.163 56.287 -0.940 0.000 0.913 89 K CB 1.036 32.772 32.500 -1.273 0.000 1.055 89 K HN 0.553 nan 8.250 nan 0.000 0.461 90 L N 3.750 124.705 121.223 -0.447 0.000 2.349 90 L HA 0.092 4.308 4.340 -0.206 0.000 0.275 90 L C 1.657 178.398 176.870 -0.215 0.000 1.115 90 L CA -0.373 54.323 54.840 -0.239 0.000 0.820 90 L CB 1.531 43.491 42.059 -0.166 0.000 1.135 90 L HN 0.891 nan 8.230 nan 0.000 0.445 91 S N 1.746 117.363 115.700 -0.139 0.000 2.419 91 S HA -0.070 4.276 4.470 -0.206 0.000 0.233 91 S C 0.578 175.125 174.600 -0.089 0.000 1.016 91 S CA 0.755 58.891 58.200 -0.106 0.000 0.974 91 S CB -0.066 63.093 63.200 -0.070 0.000 0.786 91 S HN 0.656 nan 8.310 nan 0.000 0.492 92 K N 1.498 121.851 120.400 -0.079 0.000 2.469 92 K HA 0.482 4.678 4.320 -0.206 0.000 0.254 92 K C -3.165 173.400 176.600 -0.059 0.000 0.939 92 K CA -2.549 53.703 56.287 -0.057 0.000 0.812 92 K CB 2.120 34.600 32.500 -0.034 0.000 1.301 92 K HN 0.016 nan 8.250 nan 0.000 0.433 93 P HA 0.012 nan 4.420 nan 0.000 0.268 93 P C -0.849 176.443 177.300 -0.013 0.000 1.205 93 P CA -0.187 62.893 63.100 -0.034 0.000 0.771 93 P CB 0.830 32.519 31.700 -0.019 0.000 0.858 94 A N 3.261 126.081 122.820 -0.001 0.000 2.407 94 A HA 0.341 4.537 4.320 -0.206 0.000 0.248 94 A C 0.403 177.998 177.584 0.020 0.000 1.082 94 A CA -0.022 52.026 52.037 0.018 0.000 0.785 94 A CB -0.399 18.623 19.000 0.038 0.000 1.020 94 A HN 0.510 nan 8.150 nan 0.000 0.489 95 T N 3.768 118.334 114.554 0.020 0.000 2.747 95 T HA 0.389 4.615 4.350 -0.206 0.000 0.301 95 T C 0.170 174.882 174.700 0.020 0.000 0.952 95 T CA 0.049 62.158 62.100 0.015 0.000 0.983 95 T CB -0.343 68.530 68.868 0.009 0.000 0.930 95 T HN 0.414 nan 8.240 nan 0.000 0.494 96 L N 5.170 126.402 121.223 0.016 0.000 2.416 96 L HA 0.378 4.594 4.340 -0.206 0.000 0.272 96 L C 0.680 177.541 176.870 -0.015 0.000 1.161 96 L CA -0.325 54.523 54.840 0.013 0.000 0.845 96 L CB 0.038 42.107 42.059 0.017 0.000 1.119 96 L HN 0.758 nan 8.230 nan 0.000 0.464 97 N N -0.971 117.705 118.700 -0.040 0.000 3.526 97 N HA 0.116 4.732 4.740 -0.206 0.000 0.328 97 N C 0.431 175.818 175.510 -0.206 0.000 1.601 97 N CA -0.150 52.828 53.050 -0.120 0.000 0.834 97 N CB 0.089 38.498 38.487 -0.129 0.000 1.983 97 N HN 0.376 nan 8.380 nan 0.000 0.579 98 T N -3.558 110.738 114.554 -0.431 0.000 2.962 98 T HA -0.076 4.151 4.350 -0.206 0.000 0.270 98 T C 0.644 175.075 174.700 -0.448 0.000 1.088 98 T CA 1.299 63.105 62.100 -0.489 0.000 1.127 98 T CB -0.643 67.831 68.868 -0.657 0.000 0.883 98 T HN 0.500 nan 8.240 nan 0.000 0.493 99 Y N 0.539 120.768 120.300 -0.118 0.000 2.458 99 Y HA 0.571 4.997 4.550 -0.207 0.000 0.254 99 Y C 0.597 176.486 175.900 -0.018 0.000 1.120 99 Y CA -1.094 56.906 58.100 -0.167 0.000 1.282 99 Y CB 0.389 38.563 38.460 -0.476 0.000 1.109 99 Y HN 0.055 nan 8.280 nan 0.000 0.526 100 V N 2.331 122.303 119.914 0.095 0.000 2.419 100 V HA 0.438 4.434 4.120 -0.206 0.000 0.287 100 V C -0.792 175.348 176.094 0.076 0.000 1.017 100 V CA -0.727 61.637 62.300 0.106 0.000 0.844 100 V CB 1.440 33.324 31.823 0.102 0.000 1.011 100 V HN 0.017 nan 8.190 nan 0.000 0.429 101 Q N 5.285 125.147 119.800 0.105 0.000 2.379 101 Q HA 0.526 4.742 4.340 -0.206 0.000 0.278 101 Q C -2.863 173.222 176.000 0.142 0.000 1.068 101 Q CA -1.741 54.121 55.803 0.099 0.000 0.816 101 Q CB 3.767 32.557 28.738 0.087 0.000 1.387 101 Q HN 0.386 nan 8.270 nan 0.000 0.413 102 P HA 0.229 nan 4.420 nan 0.000 0.276 102 P C -0.624 176.735 177.300 0.099 0.000 1.244 102 P CA -0.426 62.748 63.100 0.124 0.000 0.801 102 P CB 1.358 33.115 31.700 0.095 0.000 1.006 103 V N 1.443 121.396 119.914 0.066 0.000 2.547 103 V HA 0.613 4.609 4.120 -0.206 0.000 0.299 103 V C 0.025 176.104 176.094 -0.025 0.000 1.040 103 V CA -0.853 61.414 62.300 -0.055 0.000 0.913 103 V CB 1.108 32.746 31.823 -0.310 0.000 0.992 103 V HN 0.806 nan 8.190 nan 0.000 0.449 104 A N 6.511 129.312 122.820 -0.031 0.000 2.425 104 A HA 0.544 4.740 4.320 -0.206 0.000 0.242 104 A C -0.056 177.522 177.584 -0.010 0.000 1.077 104 A CA -0.264 51.766 52.037 -0.012 0.000 0.781 104 A CB 0.061 19.054 19.000 -0.012 0.000 1.020 104 A HN 0.922 nan 8.150 nan 0.000 0.494 105 L N 2.533 123.760 121.223 0.007 0.000 2.439 105 L HA 0.321 4.537 4.340 -0.206 0.000 0.261 105 L C -1.690 175.188 176.870 0.013 0.000 1.153 105 L CA -1.845 53.008 54.840 0.022 0.000 0.808 105 L CB 0.665 42.742 42.059 0.030 0.000 1.126 105 L HN 0.535 nan 8.230 nan 0.000 0.460 106 P HA -0.002 nan 4.420 nan 0.000 0.268 106 P C -0.117 177.183 177.300 0.001 0.000 1.204 106 P CA -0.137 62.966 63.100 0.005 0.000 0.768 106 P CB 0.873 32.578 31.700 0.009 0.000 0.842 107 S N 0.751 116.445 115.700 -0.010 0.000 2.540 107 S HA 0.257 4.603 4.470 -0.206 0.000 0.218 107 S C 0.468 175.058 174.600 -0.017 0.000 0.977 107 S CA -0.024 58.170 58.200 -0.010 0.000 0.918 107 S CB -0.538 62.655 63.200 -0.012 0.000 0.806 107 S HN 0.721 nan 8.310 nan 0.000 0.496 108 S N -0.842 114.844 115.700 -0.024 0.000 2.633 108 S HA 0.413 4.759 4.470 -0.206 0.000 0.271 108 S C -1.068 173.503 174.600 -0.049 0.000 1.112 108 S CA -0.985 57.195 58.200 -0.034 0.000 0.828 108 S CB 0.111 63.290 63.200 -0.035 0.000 1.086 108 S HN 0.249 nan 8.310 nan 0.000 0.461 109 c N 2.588 121.151 118.600 -0.062 0.000 2.415 109 c HA 0.816 5.262 4.570 -0.206 0.000 0.369 109 c C 1.329 175.351 174.090 -0.114 0.000 1.279 109 c CA 0.109 56.382 56.329 -0.094 0.000 1.886 109 c CB -0.457 41.997 42.510 -0.094 0.000 2.468 109 c HN 1.064 nan 8.230 nan 0.000 0.553 110 A N 7.379 130.104 122.820 -0.159 0.000 2.492 110 A HA 0.483 4.679 4.320 -0.206 0.000 0.254 110 A C -1.477 176.004 177.584 -0.172 0.000 1.091 110 A CA -0.498 51.442 52.037 -0.162 0.000 0.768 110 A CB -0.208 18.673 19.000 -0.198 0.000 1.028 110 A HN 0.779 nan 8.150 nan 0.000 0.498 111 P HA 0.385 nan 4.420 nan 0.000 0.276 111 P C -0.028 177.219 177.300 -0.088 0.000 1.261 111 P CA -0.247 62.799 63.100 -0.090 0.000 0.800 111 P CB 0.796 32.461 31.700 -0.058 0.000 1.066 112 A N 0.042 122.829 122.820 -0.056 0.000 2.531 112 A HA 0.397 4.593 4.320 -0.206 0.000 0.236 112 A C 1.432 178.994 177.584 -0.037 0.000 1.062 112 A CA 0.929 52.943 52.037 -0.038 0.000 0.760 112 A CB -1.470 17.526 19.000 -0.006 0.000 0.995 112 A HN 0.929 nan 8.150 nan 0.000 0.501 113 G N 1.310 110.088 108.800 -0.037 0.000 2.234 113 G HA2 -0.211 3.625 3.960 -0.206 0.000 0.235 113 G HA3 -0.211 3.625 3.960 -0.206 0.000 0.235 113 G C 0.509 175.387 174.900 -0.036 0.000 0.997 113 G CA 0.410 45.493 45.100 -0.029 0.000 0.623 113 G HN 1.272 nan 8.290 nan 0.000 0.514 114 T N 2.184 116.705 114.554 -0.055 0.000 2.888 114 T HA 0.450 4.676 4.350 -0.206 0.000 0.301 114 T C 0.454 175.122 174.700 -0.052 0.000 1.001 114 T CA 0.652 62.718 62.100 -0.057 0.000 1.147 114 T CB 1.194 70.010 68.868 -0.086 0.000 0.931 114 T HN 0.421 nan 8.240 nan 0.000 0.541 115 M N 4.082 123.663 119.600 -0.031 0.000 2.216 115 M HA 0.422 4.778 4.480 -0.206 0.000 0.356 115 M C -0.977 175.310 176.300 -0.022 0.000 1.205 115 M CA -0.508 54.782 55.300 -0.016 0.000 1.122 115 M CB -0.340 32.269 32.600 0.013 0.000 1.571 115 M HN 0.727 nan 8.290 nan 0.000 0.464 116 c N 1.598 120.183 118.600 -0.025 0.000 3.044 116 c HA 0.843 5.289 4.570 -0.206 0.000 0.315 116 c C -0.319 173.768 174.090 -0.006 0.000 1.320 116 c CA -0.766 55.546 56.329 -0.027 0.000 1.582 116 c CB 2.442 44.916 42.510 -0.060 0.000 2.039 116 c HN 0.832 nan 8.230 nan 0.000 0.466 117 T N 1.093 115.647 114.554 -0.001 0.000 2.807 117 T HA 0.592 4.818 4.350 -0.206 0.000 0.279 117 T C -0.877 173.818 174.700 -0.009 0.000 0.993 117 T CA -0.267 61.842 62.100 0.014 0.000 0.970 117 T CB 1.486 70.381 68.868 0.045 0.000 0.950 117 T HN 0.616 nan 8.240 nan 0.000 0.441 118 V N 3.638 123.536 119.914 -0.027 0.000 2.604 118 V HA 0.888 4.884 4.120 -0.206 0.000 0.305 118 V C -0.716 175.345 176.094 -0.055 0.000 1.043 118 V CA -0.332 61.955 62.300 -0.022 0.000 0.888 118 V CB 1.880 33.699 31.823 -0.007 0.000 0.995 118 V HN 1.098 nan 8.190 nan 0.000 0.429 119 S N 4.027 119.689 115.700 -0.064 0.000 2.618 119 S HA 1.049 5.395 4.470 -0.206 0.000 0.277 119 S C -0.337 174.137 174.600 -0.210 0.000 1.138 119 S CA -0.183 57.911 58.200 -0.177 0.000 0.844 119 S CB 1.857 64.922 63.200 -0.225 0.000 1.127 119 S HN 2.008 nan 8.310 nan 0.000 0.474 120 G N -0.491 108.081 108.800 -0.379 0.000 2.313 120 G HA2 0.386 4.222 3.960 -0.206 0.000 0.296 120 G HA3 0.386 4.222 3.960 -0.206 0.000 0.296 120 G C -1.561 173.055 174.900 -0.473 0.000 1.356 120 G CA -0.784 44.093 45.100 -0.372 0.000 0.833 120 G HN 0.646 nan 8.290 nan 0.000 0.552 121 W N 1.316 122.525 121.300 -0.152 0.000 2.862 121 W HA 0.428 4.965 4.660 -0.205 0.000 0.426 121 W C 0.932 177.382 176.519 -0.114 0.000 0.950 121 W CA -0.147 57.044 57.345 -0.257 0.000 2.150 121 W CB 0.888 29.972 29.460 -0.626 0.000 1.161 121 W HN 0.814 nan 8.180 nan 0.000 0.696 122 G N 1.195 110.086 108.800 0.150 0.000 2.535 122 G HA2 0.041 3.877 3.960 -0.206 0.000 0.282 122 G HA3 0.041 3.877 3.960 -0.206 0.000 0.282 122 G C 0.097 175.055 174.900 0.097 0.000 1.350 122 G CA -0.548 44.648 45.100 0.160 0.000 1.039 122 G HN -0.113 nan 8.290 nan 0.000 0.509 123 N N -0.185 118.568 118.700 0.088 0.000 2.356 123 N HA 0.066 4.683 4.740 -0.206 0.000 0.252 123 N C 1.429 176.966 175.510 0.044 0.000 1.241 123 N CA 0.845 53.932 53.050 0.062 0.000 0.861 123 N CB 1.188 39.709 38.487 0.058 0.000 1.075 123 N HN 0.582 nan 8.380 nan 0.000 0.461 124 T N -1.634 112.940 114.554 0.033 0.000 2.971 124 T HA 0.145 4.371 4.350 -0.206 0.000 0.252 124 T C 0.842 175.557 174.700 0.025 0.000 1.022 124 T CA -0.119 61.994 62.100 0.022 0.000 0.980 124 T CB -0.125 68.751 68.868 0.013 0.000 1.044 124 T HN 0.525 nan 8.240 nan 0.000 0.501 125 M N 1.473 121.090 119.600 0.028 0.000 2.503 125 M HA -0.160 4.196 4.480 -0.206 0.000 0.199 125 M C 0.080 176.394 176.300 0.023 0.000 0.466 125 M CA 0.468 55.785 55.300 0.027 0.000 0.510 125 M CB -2.074 30.545 32.600 0.032 0.000 1.858 125 M HN 0.471 nan 8.290 nan 0.000 0.799 126 S N -0.630 115.082 115.700 0.021 0.000 2.536 126 S HA 0.640 4.987 4.470 -0.206 0.000 0.287 126 S C 0.750 175.360 174.600 0.018 0.000 1.101 126 S CA -0.064 58.148 58.200 0.019 0.000 0.950 126 S CB 1.832 65.043 63.200 0.019 0.000 1.056 126 S HN 0.381 nan 8.310 nan 0.000 0.481 127 S N 1.780 117.490 115.700 0.016 0.000 2.575 127 S HA 0.059 4.405 4.470 -0.206 0.000 0.215 127 S C 1.261 175.871 174.600 0.016 0.000 0.966 127 S CA 0.716 58.925 58.200 0.015 0.000 0.911 127 S CB -0.326 62.882 63.200 0.014 0.000 0.780 127 S HN 0.878 nan 8.310 nan 0.000 0.514 128 T N -1.566 112.999 114.554 0.017 0.000 2.978 128 T HA 0.516 4.742 4.350 -0.206 0.000 0.248 128 T C 0.748 175.460 174.700 0.020 0.000 1.018 128 T CA 0.340 62.451 62.100 0.018 0.000 1.026 128 T CB -0.287 68.593 68.868 0.019 0.000 1.032 128 T HN 0.445 nan 8.240 nan 0.000 0.485 129 A N 2.654 125.486 122.820 0.019 0.000 2.438 129 A HA 0.378 4.575 4.320 -0.206 0.000 0.280 129 A C 0.069 177.661 177.584 0.014 0.000 1.160 129 A CA -0.377 51.670 52.037 0.017 0.000 0.821 129 A CB -0.393 18.614 19.000 0.011 0.000 1.101 129 A HN 0.349 nan 8.150 nan 0.000 0.515 130 D N 2.977 123.386 120.400 0.015 0.000 2.356 130 D HA 0.054 4.570 4.640 -0.206 0.000 0.272 130 D C 1.171 177.478 176.300 0.012 0.000 1.337 130 D CA -0.007 54.002 54.000 0.015 0.000 0.970 130 D CB 0.668 41.478 40.800 0.016 0.000 1.092 130 D HN 0.514 nan 8.370 nan 0.000 0.516 131 K N 2.313 122.727 120.400 0.022 0.000 2.360 131 K HA -0.128 4.068 4.320 -0.206 0.000 0.201 131 K C 1.074 177.724 176.600 0.083 0.000 1.046 131 K CA 1.064 57.375 56.287 0.040 0.000 0.945 131 K CB -0.466 32.060 32.500 0.042 0.000 0.750 131 K HN 0.337 nan 8.250 nan 0.000 0.464 132 N N 0.105 118.839 118.700 0.057 0.000 2.457 132 N HA -0.020 4.596 4.740 -0.206 0.000 0.180 132 N C -0.404 175.171 175.510 0.108 0.000 1.050 132 N CA 0.323 53.407 53.050 0.056 0.000 0.906 132 N CB 0.155 38.647 38.487 0.007 0.000 0.968 132 N HN 0.179 nan 8.380 nan 0.000 0.445 133 K N 1.161 121.579 120.400 0.028 0.000 2.159 133 K HA 0.213 4.409 4.320 -0.206 0.000 0.266 133 K C -0.826 175.618 176.600 -0.261 0.000 0.975 133 K CA -0.952 55.219 56.287 -0.194 0.000 0.865 133 K CB 2.030 34.382 32.500 -0.247 0.000 1.087 133 K HN -0.093 nan 8.250 nan 0.000 0.446 134 L N 3.459 124.382 121.223 -0.499 0.000 2.601 134 L HA -0.105 4.111 4.340 -0.206 0.000 0.277 134 L C -0.329 176.275 176.870 -0.443 0.000 1.219 134 L CA 1.105 55.458 54.840 -0.813 0.000 0.915 134 L CB 0.136 41.782 42.059 -0.687 0.000 1.160 134 L HN 0.459 nan 8.230 nan 0.000 0.494 135 Q N 4.279 123.802 119.800 -0.461 0.000 2.235 135 Q HA 0.400 4.617 4.340 -0.206 0.000 0.256 135 Q C -0.838 174.947 176.000 -0.357 0.000 0.951 135 Q CA -0.359 55.254 55.803 -0.315 0.000 0.890 135 Q CB 1.893 30.492 28.738 -0.232 0.000 1.279 135 Q HN 0.696 nan 8.270 nan 0.000 0.444 136 c N 2.008 120.329 118.600 -0.465 0.000 2.614 136 c HA 0.828 5.274 4.570 -0.206 0.000 0.320 136 c C -0.727 172.948 174.090 -0.692 0.000 1.200 136 c CA -0.548 55.445 56.329 -0.560 0.000 1.700 136 c CB 1.484 43.621 42.510 -0.621 0.000 2.275 136 c HN 0.783 nan 8.230 nan 0.000 0.492 137 L N 3.088 124.098 121.223 -0.355 0.000 2.549 137 L HA 0.485 4.701 4.340 -0.206 0.000 0.259 137 L C -1.334 175.551 176.870 0.025 0.000 0.934 137 L CA -0.086 54.671 54.840 -0.139 0.000 0.865 137 L CB 1.656 43.688 42.059 -0.045 0.000 1.352 137 L HN 0.770 nan 8.230 nan 0.000 0.410 138 N N 5.118 123.912 118.700 0.156 0.000 2.425 138 N HA 0.765 5.381 4.740 -0.206 0.000 0.268 138 N C -1.051 174.561 175.510 0.169 0.000 0.991 138 N CA -0.416 52.726 53.050 0.154 0.000 0.931 138 N CB 1.289 39.892 38.487 0.192 0.000 1.130 138 N HN 0.616 nan 8.380 nan 0.000 0.493 139 I N -0.988 119.607 120.570 0.041 0.000 2.582 139 I HA 0.711 4.757 4.170 -0.206 0.000 0.292 139 I C -2.843 173.185 176.117 -0.149 0.000 1.066 139 I CA -2.522 58.714 61.300 -0.107 0.000 1.053 139 I CB 2.905 40.835 38.000 -0.117 0.000 1.241 139 I HN 0.279 nan 8.210 nan 0.000 0.421 140 P HA 0.436 nan 4.420 nan 0.000 0.287 140 P C -0.561 176.668 177.300 -0.119 0.000 1.270 140 P CA -0.432 62.580 63.100 -0.147 0.000 0.844 140 P CB 2.018 33.639 31.700 -0.132 0.000 1.068 141 I N 2.322 122.853 120.570 -0.065 0.000 2.496 141 I HA 0.137 4.183 4.170 -0.206 0.000 0.285 141 I C 0.842 176.959 176.117 -0.000 0.000 1.080 141 I CA -0.373 60.923 61.300 -0.007 0.000 1.404 141 I CB 0.200 38.135 38.000 -0.110 0.000 1.403 141 I HN 0.102 nan 8.210 nan 0.000 0.539 142 L N 5.034 126.291 121.223 0.057 0.000 2.399 142 L HA 0.370 4.586 4.340 -0.206 0.000 0.265 142 L C 0.706 177.613 176.870 0.062 0.000 1.089 142 L CA -0.686 54.174 54.840 0.034 0.000 0.802 142 L CB 1.320 43.394 42.059 0.024 0.000 1.180 142 L HN 0.665 nan 8.230 nan 0.000 0.454 143 S N -0.390 115.335 115.700 0.041 0.000 2.584 143 S HA -0.028 4.318 4.470 -0.206 0.000 0.270 143 S C 0.795 175.458 174.600 0.105 0.000 1.346 143 S CA -0.277 57.964 58.200 0.068 0.000 1.018 143 S CB 0.460 63.685 63.200 0.043 0.000 0.899 143 S HN 0.590 nan 8.310 nan 0.000 0.542 144 Y N 2.052 122.374 120.300 0.036 0.000 2.224 144 Y HA -0.112 4.458 4.550 0.032 0.000 0.289 144 Y C 2.724 178.647 175.900 0.038 0.000 1.146 144 Y CA 1.903 60.033 58.100 0.051 0.000 1.182 144 Y CB -0.947 37.541 38.460 0.046 0.000 0.983 144 Y HN 0.809 nan 8.280 nan 0.000 0.524 145 S N -0.163 115.483 115.700 -0.090 0.000 2.359 145 S HA -0.208 4.138 4.470 -0.206 0.000 0.224 145 S C 1.774 176.264 174.600 -0.183 0.000 1.035 145 S CA 1.903 60.003 58.200 -0.168 0.000 1.018 145 S CB -0.520 62.656 63.200 -0.040 0.000 0.876 145 S HN 0.619 nan 8.310 nan 0.000 0.448 146 D N 0.376 120.710 120.400 -0.111 0.000 2.117 146 D HA -0.071 4.445 4.640 -0.206 0.000 0.197 146 D C 2.167 178.377 176.300 -0.151 0.000 0.987 146 D CA 1.026 54.961 54.000 -0.109 0.000 0.829 146 D CB -0.890 39.873 40.800 -0.062 0.000 0.961 146 D HN 0.439 nan 8.370 nan 0.000 0.460 147 c N 1.076 119.597 118.600 -0.133 0.000 2.436 147 c HA -0.103 4.343 4.570 -0.206 0.000 0.277 147 c C 2.459 176.461 174.090 -0.146 0.000 1.241 147 c CA 0.916 57.187 56.329 -0.096 0.000 1.721 147 c CB -1.216 41.309 42.510 0.024 0.000 2.043 147 c HN 0.369 nan 8.230 nan 0.000 0.472 148 N N 0.503 119.007 118.700 -0.327 0.000 2.166 148 N HA -0.177 4.439 4.740 -0.206 0.000 0.186 148 N C 1.522 176.928 175.510 -0.174 0.000 1.019 148 N CA 1.712 54.596 53.050 -0.277 0.000 0.856 148 N CB -0.598 37.563 38.487 -0.543 0.000 0.993 148 N HN 0.648 nan 8.380 nan 0.000 0.426 149 N N 0.297 118.877 118.700 -0.200 0.000 2.166 149 N HA -0.058 4.558 4.740 -0.206 0.000 0.186 149 N C 1.594 176.983 175.510 -0.202 0.000 1.019 149 N CA 1.575 54.528 53.050 -0.161 0.000 0.856 149 N CB -0.109 38.292 38.487 -0.143 0.000 0.993 149 N HN 0.054 nan 8.380 nan 0.000 0.426 150 S N -1.249 114.267 115.700 -0.306 0.000 2.387 150 S HA -0.019 4.327 4.470 -0.206 0.000 0.226 150 S C -0.270 173.939 174.600 -0.652 0.000 1.026 150 S CA 0.846 58.709 58.200 -0.562 0.000 0.972 150 S CB -0.124 62.578 63.200 -0.830 0.000 0.814 150 S HN 0.425 nan 8.310 nan 0.000 0.477 151 Y N 0.661 120.914 120.300 -0.078 0.000 2.584 151 Y HA 0.410 4.831 4.550 -0.215 0.000 0.358 151 Y C -2.966 172.949 175.900 0.025 0.000 1.028 151 Y CA -3.645 54.450 58.100 -0.009 0.000 1.148 151 Y CB -0.350 38.210 38.460 0.167 0.000 1.126 151 Y HN 0.006 nan 8.280 nan 0.000 0.658 152 P HA 0.012 nan 4.420 nan 0.000 0.258 152 P C 1.090 178.451 177.300 0.101 0.000 1.172 152 P CA 1.897 65.033 63.100 0.060 0.000 0.762 152 P CB 0.471 32.185 31.700 0.023 0.000 0.764 153 G N 3.286 112.148 108.800 0.104 0.000 2.189 153 G HA2 -0.351 3.485 3.960 -0.206 0.000 0.267 153 G HA3 -0.351 3.485 3.960 -0.206 0.000 0.267 153 G C 0.723 175.708 174.900 0.142 0.000 0.975 153 G CA 0.504 45.672 45.100 0.115 0.000 0.644 153 G HN 0.505 nan 8.290 nan 0.000 0.537 154 M N -0.125 119.594 119.600 0.197 0.000 2.382 154 M HA 0.349 4.705 4.480 -0.206 0.000 0.247 154 M C 0.228 176.717 176.300 0.315 0.000 1.104 154 M CA 0.363 55.794 55.300 0.217 0.000 1.030 154 M CB 0.492 33.247 32.600 0.258 0.000 1.424 154 M HN 0.047 nan 8.290 nan 0.000 0.486 155 I N 1.814 122.579 120.570 0.326 0.000 2.312 155 I HA 0.213 4.259 4.170 -0.206 0.000 0.290 155 I C 0.780 177.091 176.117 0.324 0.000 1.008 155 I CA -0.130 61.390 61.300 0.367 0.000 1.226 155 I CB 0.574 38.806 38.000 0.386 0.000 1.371 155 I HN 0.149 nan 8.210 nan 0.000 0.468 156 T N 2.045 116.752 114.554 0.255 0.000 2.897 156 T HA 0.239 4.465 4.350 -0.206 0.000 0.278 156 T C 1.144 175.921 174.700 0.128 0.000 0.981 156 T CA -0.676 61.523 62.100 0.165 0.000 0.973 156 T CB 0.921 69.864 68.868 0.125 0.000 1.092 156 T HN 0.538 nan 8.240 nan 0.000 0.543 157 N N 0.248 118.972 118.700 0.040 0.000 2.520 157 N HA 0.027 4.644 4.740 -0.206 0.000 0.185 157 N C 1.314 176.838 175.510 0.022 0.000 1.068 157 N CA 0.947 53.989 53.050 -0.014 0.000 0.911 157 N CB -0.582 37.861 38.487 -0.073 0.000 0.961 157 N HN 0.757 nan 8.380 nan 0.000 0.446 158 A N -0.640 122.227 122.820 0.078 0.000 2.307 158 A HA 0.390 4.586 4.320 -0.206 0.000 0.218 158 A C 0.374 178.112 177.584 0.256 0.000 1.228 158 A CA -0.215 51.912 52.037 0.150 0.000 0.857 158 A CB -0.237 18.898 19.000 0.225 0.000 0.897 158 A HN 0.283 nan 8.150 nan 0.000 0.495 159 M N -0.480 119.264 119.600 0.240 0.000 2.572 159 M HA 0.677 5.033 4.480 -0.206 0.000 0.299 159 M C -0.972 175.516 176.300 0.314 0.000 1.205 159 M CA -0.790 54.651 55.300 0.235 0.000 0.876 159 M CB 2.410 35.147 32.600 0.228 0.000 1.728 159 M HN 0.342 nan 8.290 nan 0.000 0.458 160 F N -0.831 119.209 119.950 0.150 0.000 2.631 160 F HA 0.820 5.208 4.527 -0.232 0.000 0.308 160 F C -1.608 174.277 175.800 0.141 0.000 1.097 160 F CA -1.224 56.863 58.000 0.144 0.000 0.952 160 F CB 0.814 39.885 39.000 0.119 0.000 1.307 160 F HN 0.519 nan 8.300 nan 0.000 0.450 161 c N 2.485 121.264 118.600 0.298 0.000 2.366 161 c HA 0.982 5.428 4.570 -0.206 0.000 0.345 161 c C 0.188 174.462 174.090 0.307 0.000 1.209 161 c CA 0.097 56.526 56.329 0.167 0.000 2.050 161 c CB 0.498 43.064 42.510 0.094 0.000 2.359 161 c HN 1.117 nan 8.230 nan 0.000 0.527 162 A N 1.879 124.851 122.820 0.254 0.000 2.549 162 A HA 0.960 5.156 4.320 -0.206 0.000 0.297 162 A C -0.131 177.484 177.584 0.052 0.000 1.061 162 A CA 0.401 52.524 52.037 0.144 0.000 0.690 162 A CB 1.192 20.232 19.000 0.067 0.000 1.287 162 A HN 2.163 nan 8.150 nan 0.000 0.402 163 G N -0.278 108.411 108.800 -0.185 0.000 2.225 163 G HA2 0.342 4.178 3.960 -0.206 0.000 0.203 163 G HA3 0.342 4.178 3.960 -0.206 0.000 0.203 163 G C -1.603 172.893 174.900 -0.673 0.000 1.335 163 G CA -0.153 44.743 45.100 -0.339 0.000 1.183 163 G HN 1.440 nan 8.290 nan 0.000 0.488 164 Y N 0.230 120.557 120.300 0.046 0.000 2.354 164 Y HA 0.571 5.002 4.550 -0.198 0.000 0.330 164 Y C 1.279 177.184 175.900 0.008 0.000 1.011 164 Y CA -0.861 57.254 58.100 0.025 0.000 1.099 164 Y CB 1.807 40.282 38.460 0.026 0.000 1.179 164 Y HN 0.428 nan 8.280 nan 0.000 0.442 165 L N 1.331 122.619 121.223 0.109 0.000 2.265 165 L HA -0.110 4.106 4.340 -0.206 0.000 0.215 165 L C 1.752 178.655 176.870 0.054 0.000 1.117 165 L CA 1.110 55.973 54.840 0.038 0.000 0.782 165 L CB 0.004 42.059 42.059 -0.006 0.000 0.914 165 L HN 0.741 nan 8.230 nan 0.000 0.441 166 E N 0.406 120.664 120.200 0.096 0.000 2.347 166 E HA 0.026 4.252 4.350 -0.206 0.000 0.196 166 E C 1.175 177.808 176.600 0.056 0.000 1.008 166 E CA 0.696 57.132 56.400 0.059 0.000 0.852 166 E CB 0.105 29.832 29.700 0.045 0.000 0.783 166 E HN 0.486 nan 8.360 nan 0.000 0.505 167 G N -0.902 107.956 108.800 0.097 0.000 2.760 167 G HA2 -0.105 3.731 3.960 -0.206 0.000 0.246 167 G HA3 -0.105 3.731 3.960 -0.206 0.000 0.246 167 G C 0.677 175.616 174.900 0.065 0.000 1.359 167 G CA -0.096 45.056 45.100 0.087 0.000 0.861 167 G HN 0.558 nan 8.290 nan 0.000 0.541 168 G N -1.548 107.287 108.800 0.059 0.000 2.284 168 G HA2 -0.147 3.689 3.960 -0.206 0.000 0.230 168 G HA3 -0.147 3.689 3.960 -0.206 0.000 0.230 168 G C 0.259 175.189 174.900 0.049 0.000 1.021 168 G CA 1.428 46.547 45.100 0.033 0.000 0.619 168 G HN 1.451 nan 8.290 nan 0.000 0.510 169 K N 0.619 121.083 120.400 0.107 0.000 2.507 169 K HA 0.632 4.828 4.320 -0.206 0.000 0.252 169 K C -1.472 175.258 176.600 0.217 0.000 0.943 169 K CA -0.684 55.698 56.287 0.159 0.000 0.808 169 K CB 2.370 34.981 32.500 0.185 0.000 1.142 169 K HN 0.193 nan 8.250 nan 0.000 0.426 170 D N 0.451 120.941 120.400 0.150 0.000 2.755 170 D HA 0.153 4.669 4.640 -0.206 0.000 0.277 170 D C -0.998 175.368 176.300 0.109 0.000 1.261 170 D CA -0.328 53.757 54.000 0.141 0.000 0.759 170 D CB 1.413 42.285 40.800 0.121 0.000 1.279 170 D HN 0.391 nan 8.370 nan 0.000 0.420 171 S N -0.357 115.416 115.700 0.121 0.000 2.713 171 S HA 0.816 5.162 4.470 -0.206 0.000 0.277 171 S C -0.035 174.604 174.600 0.064 0.000 1.168 171 S CA -0.467 57.792 58.200 0.098 0.000 0.994 171 S CB 1.482 64.774 63.200 0.153 0.000 1.054 171 S HN 0.756 nan 8.310 nan 0.000 0.555 172 c N 0.202 118.840 118.600 0.064 0.000 3.314 172 c HA 0.490 4.936 4.570 -0.206 0.000 0.344 172 c C -1.254 172.886 174.090 0.083 0.000 1.461 172 c CA -0.721 55.646 56.329 0.063 0.000 1.249 172 c CB 1.088 43.635 42.510 0.062 0.000 1.632 172 c HN 1.136 nan 8.230 nan 0.000 0.452 173 Q N 1.427 121.279 119.800 0.086 0.000 2.333 173 Q HA 0.402 4.618 4.340 -0.206 0.000 0.299 173 Q C 0.885 176.966 176.000 0.135 0.000 1.067 173 Q CA 0.922 56.791 55.803 0.110 0.000 0.943 173 Q CB 0.218 29.012 28.738 0.093 0.000 1.233 173 Q HN 1.938 nan 8.270 nan 0.000 0.401 174 G N 2.587 111.485 108.800 0.164 0.000 2.279 174 G HA2 -0.243 3.593 3.960 -0.206 0.000 0.223 174 G HA3 -0.243 3.593 3.960 -0.206 0.000 0.223 174 G C 0.413 175.488 174.900 0.292 0.000 1.015 174 G CA 0.219 45.461 45.100 0.236 0.000 0.621 174 G HN 0.693 nan 8.290 nan 0.000 0.506 175 D N 1.271 121.785 120.400 0.190 0.000 2.333 175 D HA 0.194 4.710 4.640 -0.206 0.000 0.208 175 D C 1.358 177.740 176.300 0.136 0.000 0.984 175 D CA 0.822 54.918 54.000 0.160 0.000 0.873 175 D CB 0.013 40.876 40.800 0.106 0.000 0.935 175 D HN 0.399 nan 8.370 nan 0.000 0.521 176 S N -0.151 115.626 115.700 0.129 0.000 2.642 176 S HA 0.241 4.587 4.470 -0.206 0.000 0.308 176 S C 1.595 176.211 174.600 0.027 0.000 1.255 176 S CA 0.827 59.097 58.200 0.117 0.000 1.057 176 S CB 0.673 63.993 63.200 0.199 0.000 0.785 176 S HN 0.489 nan 8.310 nan 0.000 0.500 177 G N 2.204 111.023 108.800 0.033 0.000 2.217 177 G HA2 -0.188 3.648 3.960 -0.206 0.000 0.246 177 G HA3 -0.188 3.648 3.960 -0.206 0.000 0.246 177 G C 0.450 175.389 174.900 0.065 0.000 0.990 177 G CA -0.016 45.084 45.100 -0.000 0.000 0.627 177 G HN 1.159 nan 8.290 nan 0.000 0.522 178 G N 0.849 109.709 108.800 0.100 0.000 2.651 178 G HA2 0.573 4.409 3.960 -0.206 0.000 0.260 178 G HA3 0.573 4.409 3.960 -0.206 0.000 0.260 178 G C -1.789 173.198 174.900 0.145 0.000 1.216 178 G CA -0.135 45.038 45.100 0.122 0.000 0.913 178 G HN 0.385 nan 8.290 nan 0.000 0.535 179 P HA 0.345 nan 4.420 nan 0.000 0.281 179 P C -0.927 176.436 177.300 0.106 0.000 1.249 179 P CA -0.392 62.803 63.100 0.159 0.000 0.810 179 P CB 1.932 33.790 31.700 0.263 0.000 1.008 180 V N 3.335 123.290 119.914 0.069 0.000 2.419 180 V HA 0.182 4.178 4.120 -0.206 0.000 0.287 180 V C 0.066 176.165 176.094 0.009 0.000 1.017 180 V CA -0.616 61.677 62.300 -0.012 0.000 0.844 180 V CB 1.872 33.628 31.823 -0.112 0.000 1.011 180 V HN 0.272 nan 8.190 nan 0.000 0.429 181 V N 4.009 123.920 119.914 -0.006 0.000 2.435 181 V HA 0.562 4.558 4.120 -0.206 0.000 0.290 181 V C -0.193 175.882 176.094 -0.031 0.000 1.030 181 V CA -0.356 61.922 62.300 -0.036 0.000 0.881 181 V CB 1.678 33.457 31.823 -0.074 0.000 0.983 181 V HN 0.970 nan 8.190 nan 0.000 0.445 182 c N 2.990 121.565 118.600 -0.042 0.000 2.535 182 c HA 0.492 4.938 4.570 -0.206 0.000 0.319 182 c C 0.635 174.701 174.090 -0.039 0.000 1.171 182 c CA -1.294 55.010 56.329 -0.041 0.000 1.394 182 c CB 0.312 42.783 42.510 -0.065 0.000 1.990 182 c HN 1.042 nan 8.230 nan 0.000 0.466 183 N N 1.233 119.917 118.700 -0.027 0.000 2.721 183 N HA -0.143 4.473 4.740 -0.206 0.000 0.249 183 N C 0.983 176.479 175.510 -0.024 0.000 1.072 183 N CA 1.206 54.242 53.050 -0.023 0.000 0.710 183 N CB -0.895 37.575 38.487 -0.028 0.000 0.993 183 N HN 1.718 nan 8.380 nan 0.000 0.547 184 G N -0.982 107.802 108.800 -0.026 0.000 2.153 184 G HA2 -0.328 3.508 3.960 -0.206 0.000 0.252 184 G HA3 -0.328 3.508 3.960 -0.206 0.000 0.252 184 G C -0.283 174.585 174.900 -0.054 0.000 0.994 184 G CA 0.895 45.974 45.100 -0.035 0.000 0.698 184 G HN 0.604 nan 8.290 nan 0.000 0.521 185 E N -1.234 118.932 120.200 -0.056 0.000 2.317 185 E HA 0.542 4.768 4.350 -0.206 0.000 0.270 185 E C -0.707 175.860 176.600 -0.055 0.000 0.885 185 E CA -1.276 55.092 56.400 -0.053 0.000 0.760 185 E CB 2.058 31.739 29.700 -0.032 0.000 1.227 185 E HN 0.127 nan 8.360 nan 0.000 0.434 186 L N 3.130 124.329 121.223 -0.041 0.000 2.454 186 L HA 0.037 4.253 4.340 -0.206 0.000 0.284 186 L C 0.746 177.645 176.870 0.049 0.000 1.139 186 L CA 0.624 55.462 54.840 -0.005 0.000 0.911 186 L CB 0.082 42.151 42.059 0.017 0.000 1.262 186 L HN 0.508 nan 8.230 nan 0.000 0.453 187 Q N 3.326 123.155 119.800 0.049 0.000 2.339 187 Q HA 0.341 4.557 4.340 -0.206 0.000 0.205 187 Q C 0.613 176.771 176.000 0.263 0.000 0.925 187 Q CA 0.703 56.545 55.803 0.065 0.000 0.898 187 Q CB 0.875 29.570 28.738 -0.072 0.000 1.013 187 Q HN 0.774 nan 8.270 nan 0.000 0.504 188 G N -0.505 108.474 108.800 0.298 0.000 2.690 188 G HA2 0.527 4.363 3.960 -0.206 0.000 0.291 188 G HA3 0.527 4.363 3.960 -0.206 0.000 0.291 188 G C -1.567 173.483 174.900 0.249 0.000 1.403 188 G CA -0.381 44.962 45.100 0.404 0.000 0.864 188 G HN -0.076 nan 8.290 nan 0.000 0.480 189 V N 0.648 120.718 119.914 0.259 0.000 2.531 189 V HA 0.346 4.342 4.120 -0.206 0.000 0.301 189 V C 0.287 176.541 176.094 0.266 0.000 1.034 189 V CA -0.753 61.678 62.300 0.218 0.000 0.865 189 V CB 1.660 33.576 31.823 0.155 0.000 0.995 189 V HN 0.651 nan 8.190 nan 0.000 0.424 190 V N 3.995 124.076 119.914 0.278 0.000 2.509 190 V HA 0.065 4.061 4.120 -0.206 0.000 0.297 190 V C 1.117 177.244 176.094 0.055 0.000 1.014 190 V CA 1.376 63.773 62.300 0.162 0.000 1.127 190 V CB 0.736 32.658 31.823 0.164 0.000 0.925 190 V HN 1.089 nan 8.190 nan 0.000 0.480 191 S N 4.904 120.529 115.700 -0.126 0.000 3.249 191 S HA 0.356 4.702 4.470 -0.206 0.000 0.237 191 S C -0.005 174.673 174.600 0.130 0.000 1.007 191 S CA 0.106 58.364 58.200 0.096 0.000 0.811 191 S CB 0.528 63.794 63.200 0.110 0.000 0.832 191 S HN 0.891 nan 8.310 nan 0.000 0.573 192 W N -0.127 121.015 121.300 -0.262 0.000 2.874 192 W HA 0.620 5.157 4.660 -0.206 0.000 0.403 192 W C -0.531 175.838 176.519 -0.250 0.000 1.144 192 W CA -0.442 56.755 57.345 -0.247 0.000 1.175 192 W CB 0.311 29.614 29.460 -0.261 0.000 1.483 192 W HN 0.674 nan 8.180 nan 0.000 0.591 193 G N -0.465 108.445 108.800 0.182 0.000 2.340 193 G HA2 0.367 4.203 3.960 -0.206 0.000 0.298 193 G HA3 0.367 4.203 3.960 -0.206 0.000 0.298 193 G C -2.828 172.262 174.900 0.317 0.000 1.498 193 G CA -1.201 43.943 45.100 0.074 0.000 0.847 193 G HN 0.556 nan 8.290 nan 0.000 0.594 194 Y N 1.642 122.061 120.300 0.200 0.000 2.452 194 Y HA 0.400 4.830 4.550 -0.201 0.000 0.348 194 Y C 1.450 177.433 175.900 0.138 0.000 0.985 194 Y CA 1.128 59.347 58.100 0.198 0.000 1.214 194 Y CB 1.114 39.751 38.460 0.295 0.000 1.136 194 Y HN 1.519 nan 8.280 nan 0.000 0.523 195 G N 1.872 110.773 108.800 0.169 0.000 2.575 195 G HA2 -0.274 3.562 3.960 -0.206 0.000 0.267 195 G HA3 -0.274 3.562 3.960 -0.206 0.000 0.267 195 G C -1.165 173.804 174.900 0.114 0.000 1.264 195 G CA -0.311 44.862 45.100 0.121 0.000 0.935 195 G HN 0.754 nan 8.290 nan 0.000 0.568 196 c N -0.600 118.059 118.600 0.098 0.000 2.642 196 c HA 0.820 5.266 4.570 -0.206 0.000 0.344 196 c C 1.069 175.210 174.090 0.085 0.000 1.110 196 c CA 0.887 57.267 56.329 0.086 0.000 1.298 196 c CB 0.515 43.065 42.510 0.068 0.000 1.827 196 c HN 2.703 nan 8.230 nan 0.000 0.467 197 A N 2.137 125.012 122.820 0.093 0.000 2.847 197 A HA -0.204 3.992 4.320 -0.206 0.000 0.263 197 A C 0.116 177.750 177.584 0.083 0.000 1.391 197 A CA 1.395 53.488 52.037 0.092 0.000 0.866 197 A CB -1.918 17.129 19.000 0.078 0.000 1.057 197 A HN 0.889 nan 8.150 nan 0.000 0.673 198 E N 0.059 120.314 120.200 0.090 0.000 2.331 198 E HA 0.390 4.616 4.350 -0.206 0.000 0.272 198 E C -2.438 174.198 176.600 0.060 0.000 1.036 198 E CA -2.040 54.407 56.400 0.078 0.000 0.864 198 E CB 0.407 30.168 29.700 0.100 0.000 1.035 198 E HN 0.310 nan 8.360 nan 0.000 0.408 199 P HA -0.039 nan 4.420 nan 0.000 0.265 199 P C 0.595 177.888 177.300 -0.010 0.000 1.193 199 P CA 0.869 63.982 63.100 0.021 0.000 0.765 199 P CB 0.539 32.248 31.700 0.015 0.000 0.823 200 G N 2.776 111.552 108.800 -0.041 0.000 2.212 200 G HA2 -0.296 3.540 3.960 -0.206 0.000 0.266 200 G HA3 -0.296 3.540 3.960 -0.206 0.000 0.266 200 G C 0.135 174.908 174.900 -0.211 0.000 0.978 200 G CA -0.051 44.979 45.100 -0.117 0.000 0.632 200 G HN 0.642 nan 8.290 nan 0.000 0.537 201 N N 2.008 120.647 118.700 -0.102 0.000 2.976 201 N HA 0.382 4.999 4.740 -0.206 0.000 0.255 201 N C -2.608 172.953 175.510 0.084 0.000 1.312 201 N CA -1.310 51.719 53.050 -0.034 0.000 0.897 201 N CB 1.952 40.544 38.487 0.174 0.000 1.184 201 N HN 0.289 nan 8.380 nan 0.000 0.497 202 P HA 0.106 nan 4.420 nan 0.000 0.274 202 P C 0.370 177.711 177.300 0.068 0.000 1.256 202 P CA -0.099 63.030 63.100 0.049 0.000 0.795 202 P CB 0.811 32.507 31.700 -0.007 0.000 1.038 203 G N -0.401 108.403 108.800 0.007 0.000 2.467 203 G HA2 0.436 4.272 3.960 -0.206 0.000 0.257 203 G HA3 0.436 4.272 3.960 -0.206 0.000 0.257 203 G C -0.618 173.995 174.900 -0.478 0.000 1.227 203 G CA -0.378 44.579 45.100 -0.238 0.000 0.835 203 G HN 0.337 nan 8.290 nan 0.000 0.556 204 V N 1.914 121.241 119.914 -0.979 0.000 2.513 204 V HA 0.520 4.516 4.120 -0.206 0.000 0.299 204 V C -0.956 174.422 176.094 -1.194 0.000 1.035 204 V CA -0.630 61.035 62.300 -1.058 0.000 0.889 204 V CB 1.055 31.804 31.823 -1.790 0.000 0.988 204 V HN 0.656 nan 8.190 nan 0.000 0.440 205 Y N 1.340 121.218 120.300 -0.702 0.000 2.545 205 Y HA 0.729 5.148 4.550 -0.217 0.000 0.348 205 Y C 0.444 176.098 175.900 -0.410 0.000 1.002 205 Y CA -0.937 56.788 58.100 -0.624 0.000 1.039 205 Y CB 1.821 39.685 38.460 -0.993 0.000 1.271 205 Y HN 0.724 nan 8.280 nan 0.000 0.467 206 A N 2.205 125.058 122.820 0.055 0.000 2.450 206 A HA 0.218 4.414 4.320 -0.206 0.000 0.255 206 A C 0.138 177.959 177.584 0.395 0.000 1.096 206 A CA -0.552 51.614 52.037 0.215 0.000 0.778 206 A CB 0.038 19.146 19.000 0.179 0.000 1.031 206 A HN 0.720 nan 8.150 nan 0.000 0.494 207 K N 3.721 124.434 120.400 0.522 0.000 2.111 207 K HA 0.272 4.468 4.320 -0.206 0.000 0.249 207 K C 0.683 177.567 176.600 0.474 0.000 1.157 207 K CA -0.313 56.315 56.287 0.569 0.000 1.048 207 K CB -0.076 32.660 32.500 0.393 0.000 1.498 207 K HN 0.529 nan 8.250 nan 0.000 0.344 208 V N 2.628 122.821 119.914 0.466 0.000 2.380 208 V HA -0.364 3.632 4.120 -0.206 0.000 0.251 208 V C 2.310 178.587 176.094 0.305 0.000 1.063 208 V CA 1.975 64.540 62.300 0.443 0.000 1.055 208 V CB -1.057 30.940 31.823 0.290 0.000 0.657 208 V HN 0.977 nan 8.190 nan 0.000 0.455 209 c N 0.498 119.189 118.600 0.150 0.000 2.443 209 c HA 0.013 4.459 4.570 -0.206 0.000 0.290 209 c C 2.116 176.201 174.090 -0.010 0.000 1.476 209 c CA 0.508 56.868 56.329 0.052 0.000 1.772 209 c CB -1.916 40.587 42.510 -0.012 0.000 1.714 209 c HN 0.737 nan 8.230 nan 0.000 0.562 210 I N -4.782 115.723 120.570 -0.108 0.000 3.976 210 I HA 0.450 4.497 4.170 -0.206 0.000 0.337 210 I C 0.786 176.659 176.117 -0.407 0.000 1.359 210 I CA -0.027 61.097 61.300 -0.293 0.000 1.098 210 I CB -0.394 37.339 38.000 -0.444 0.000 1.027 210 I HN 0.055 nan 8.210 nan 0.000 0.394 211 F N 0.916 120.945 119.950 0.131 0.000 2.661 211 F HA 0.347 4.750 4.527 -0.207 0.000 0.306 211 F C 1.797 177.729 175.800 0.219 0.000 1.094 211 F CA -0.410 57.725 58.000 0.225 0.000 1.254 211 F CB -0.550 38.625 39.000 0.291 0.000 1.040 211 F HN 0.035 nan 8.300 nan 0.000 0.562 212 N N 1.065 119.909 118.700 0.240 0.000 2.060 212 N HA -0.224 4.392 4.740 -0.206 0.000 0.195 212 N C 1.380 176.964 175.510 0.123 0.000 1.028 212 N CA 1.631 54.770 53.050 0.148 0.000 0.861 212 N CB -0.215 38.318 38.487 0.076 0.000 1.029 212 N HN 0.323 nan 8.380 nan 0.000 0.428 213 N N 0.312 119.096 118.700 0.140 0.000 2.084 213 N HA -0.160 4.456 4.740 -0.206 0.000 0.190 213 N C 1.532 177.126 175.510 0.139 0.000 1.030 213 N CA 0.739 53.856 53.050 0.111 0.000 0.849 213 N CB -0.687 37.866 38.487 0.110 0.000 1.012 213 N HN 0.437 nan 8.380 nan 0.000 0.423 214 W N 2.139 123.499 121.300 0.099 0.000 2.358 214 W HA 0.025 4.562 4.660 -0.205 0.000 0.303 214 W C 1.928 178.449 176.519 0.004 0.000 1.208 214 W CA 0.852 58.243 57.345 0.077 0.000 1.274 214 W CB -0.479 29.102 29.460 0.200 0.000 1.138 214 W HN -0.043 nan 8.180 nan 0.000 0.515 215 L N -0.270 120.915 121.223 -0.063 0.000 2.017 215 L HA -0.251 3.965 4.340 -0.206 0.000 0.208 215 L C 2.494 179.102 176.870 -0.436 0.000 1.073 215 L CA 1.991 56.615 54.840 -0.360 0.000 0.745 215 L CB -1.442 40.593 42.059 -0.041 0.000 0.894 215 L HN -0.105 nan 8.230 nan 0.000 0.432 216 T N -1.323 113.090 114.554 -0.236 0.000 2.708 216 T HA -0.221 4.005 4.350 -0.206 0.000 0.266 216 T C 2.154 176.687 174.700 -0.279 0.000 1.037 216 T CA 1.735 63.701 62.100 -0.224 0.000 1.146 216 T CB -0.230 68.573 68.868 -0.108 0.000 0.865 216 T HN 0.306 nan 8.240 nan 0.000 0.435 217 S N 0.513 116.063 115.700 -0.250 0.000 2.359 217 S HA -0.165 4.181 4.470 -0.206 0.000 0.224 217 S C 2.205 176.596 174.600 -0.350 0.000 1.035 217 S CA 1.983 60.045 58.200 -0.229 0.000 1.018 217 S CB -0.800 62.315 63.200 -0.142 0.000 0.876 217 S HN 0.543 nan 8.310 nan 0.000 0.448 218 T N 2.194 116.389 114.554 -0.599 0.000 2.821 218 T HA 0.059 4.285 4.350 -0.206 0.000 0.267 218 T C 1.685 175.905 174.700 -0.801 0.000 1.046 218 T CA 1.355 63.031 62.100 -0.708 0.000 1.139 218 T CB -0.273 67.908 68.868 -1.146 0.000 0.871 218 T HN 0.426 nan 8.240 nan 0.000 0.454 219 M N 0.752 119.765 119.600 -0.979 0.000 2.630 219 M HA 0.148 4.504 4.480 -0.206 0.000 0.254 219 M C 2.418 178.469 176.300 -0.415 0.000 1.092 219 M CA 0.301 54.856 55.300 -1.242 0.000 1.087 219 M CB -0.243 31.655 32.600 -1.171 0.000 1.453 219 M HN 0.248 nan 8.290 nan 0.000 0.509 220 A N 0.267 122.928 122.820 -0.264 0.000 2.067 220 A HA -0.005 4.191 4.320 -0.206 0.000 0.217 220 A C 1.487 179.076 177.584 0.009 0.000 1.156 220 A CA 1.133 53.118 52.037 -0.086 0.000 0.683 220 A CB -0.566 18.380 19.000 -0.090 0.000 0.808 220 A HN 0.491 nan 8.150 nan 0.000 0.455 221 T N 0.000 114.560 114.554 0.011 0.000 3.816 221 T HA 0.000 4.226 4.350 -0.206 0.000 0.228 221 T CA 0.000 62.171 62.100 0.118 0.000 1.349 221 T CB 0.000 68.917 68.868 0.081 0.000 0.612 221 T HN 0.000 nan 8.240 nan 0.000 0.658