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 1gpo_1_I DATA FIRST_RESID 1 DATA SEQUENCE EVKLQESGPS LVKPSQTLSL TcSVTGDSIT SDFWSWIRQF PGNRLEYMGF DATA SEQUENCE VQYSGETAYN PSLKSRISIT RDTSKNQYYL DLNSVTTEDT AVYYcANWHG DATA SEQUENCE DYWGQGTTVT VSSAKTTPPS VYPLAPGSAA QTNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.584 176.600 -0.027 0.000 1.382 1 E CA 0.000 56.407 56.400 0.011 0.000 0.976 1 E CB 0.000 29.706 29.700 0.011 0.000 0.812 2 V N 3.485 123.337 119.914 -0.104 0.000 2.798 2 V HA -0.142 3.978 4.120 0.000 0.000 0.295 2 V C 0.637 176.654 176.094 -0.129 0.000 1.066 2 V CA 1.293 63.471 62.300 -0.203 0.000 1.244 2 V CB -0.896 30.590 31.823 -0.562 0.000 0.829 2 V HN 0.282 nan 8.190 nan 0.000 0.464 3 K N 4.800 125.166 120.400 -0.057 0.000 2.318 3 K HA 0.732 5.052 4.320 0.000 0.000 0.249 3 K C -1.400 175.198 176.600 -0.004 0.000 0.942 3 K CA -0.940 55.350 56.287 0.005 0.000 0.808 3 K CB 1.642 34.151 32.500 0.016 0.000 1.189 3 K HN 0.419 nan 8.250 nan 0.000 0.428 4 L N 2.148 123.398 121.223 0.045 0.000 2.341 4 L HA 0.499 4.839 4.340 0.000 0.000 0.267 4 L C -0.881 176.000 176.870 0.019 0.000 1.009 4 L CA -0.377 54.470 54.840 0.013 0.000 0.819 4 L CB 1.960 44.065 42.059 0.077 0.000 1.323 4 L HN 0.704 nan 8.230 nan 0.000 0.425 5 Q N 1.712 121.494 119.800 -0.030 0.000 2.331 5 Q HA 0.303 4.643 4.340 0.000 0.000 0.249 5 Q C -1.605 174.387 176.000 -0.013 0.000 0.913 5 Q CA -0.669 55.134 55.803 -0.000 0.000 0.874 5 Q CB 1.739 30.477 28.738 -0.000 0.000 1.384 5 Q HN 0.642 nan 8.270 nan 0.000 0.427 6 E N 1.872 122.096 120.200 0.039 0.000 2.313 6 E HA 0.554 4.904 4.350 0.000 0.000 0.272 6 E C -0.904 175.736 176.600 0.067 0.000 1.038 6 E CA -0.417 56.039 56.400 0.093 0.000 0.863 6 E CB 1.740 31.571 29.700 0.218 0.000 1.060 6 E HN 0.540 nan 8.360 nan 0.000 0.402 7 S N 0.063 115.804 115.700 0.069 0.000 2.564 7 S HA 0.904 5.374 4.470 0.000 0.000 0.274 7 S C -0.011 174.588 174.600 -0.001 0.000 1.124 7 S CA -0.264 57.951 58.200 0.024 0.000 0.869 7 S CB 2.023 65.233 63.200 0.017 0.000 1.105 7 S HN 1.132 nan 8.310 nan 0.000 0.472 8 G N 0.815 109.595 108.800 -0.033 0.000 2.356 8 G HA2 0.433 4.393 3.960 0.000 0.000 0.288 8 G HA3 0.433 4.393 3.960 0.000 0.000 0.288 8 G C -3.390 171.463 174.900 -0.079 0.000 1.302 8 G CA -0.540 44.518 45.100 -0.070 0.000 0.887 8 G HN 0.800 nan 8.290 nan 0.000 0.521 9 P HA 0.444 nan 4.420 nan 0.000 0.277 9 P C 0.289 177.536 177.300 -0.089 0.000 1.240 9 P CA -0.213 62.835 63.100 -0.087 0.000 0.798 9 P CB 1.733 33.383 31.700 -0.084 0.000 0.979 10 S N 0.050 115.702 115.700 -0.079 0.000 2.517 10 S HA 0.158 4.628 4.470 0.000 0.000 0.214 10 S C 0.515 175.078 174.600 -0.061 0.000 0.991 10 S CA -0.020 58.135 58.200 -0.075 0.000 0.906 10 S CB -0.295 62.847 63.200 -0.097 0.000 0.789 10 S HN 0.458 nan 8.310 nan 0.000 0.513 11 L N 1.722 122.917 121.223 -0.048 0.000 2.493 11 L HA 0.712 5.052 4.340 0.000 0.000 0.265 11 L C -1.432 175.439 176.870 0.000 0.000 0.954 11 L CA -0.757 54.079 54.840 -0.007 0.000 0.844 11 L CB 2.115 44.184 42.059 0.018 0.000 1.302 11 L HN -0.012 nan 8.230 nan 0.000 0.405 12 V N 1.209 121.134 119.914 0.018 0.000 2.851 12 V HA 0.623 4.743 4.120 0.000 0.000 0.307 12 V C -0.640 175.474 176.094 0.033 0.000 1.129 12 V CA -0.910 61.394 62.300 0.006 0.000 0.932 12 V CB 1.774 33.578 31.823 -0.032 0.000 1.024 12 V HN 0.800 nan 8.190 nan 0.000 0.426 13 K N 3.666 124.084 120.400 0.029 0.000 2.258 13 K HA 0.420 4.740 4.320 0.000 0.000 0.264 13 K C -2.553 174.062 176.600 0.026 0.000 1.007 13 K CA -1.389 54.920 56.287 0.036 0.000 0.941 13 K CB 0.444 32.959 32.500 0.025 0.000 0.966 13 K HN 0.515 nan 8.250 nan 0.000 0.480 14 P HA -0.052 nan 4.420 nan 0.000 0.266 14 P C -0.228 177.080 177.300 0.013 0.000 1.193 14 P CA 0.548 63.663 63.100 0.026 0.000 0.770 14 P CB 0.679 32.395 31.700 0.026 0.000 0.836 15 S N -1.626 114.079 115.700 0.008 0.000 2.105 15 S HA -0.189 4.281 4.470 0.000 0.000 0.242 15 S C 0.619 175.213 174.600 -0.009 0.000 1.128 15 S CA 0.964 59.163 58.200 -0.001 0.000 1.482 15 S CB -1.436 61.764 63.200 -0.001 0.000 1.865 15 S HN 0.637 nan 8.310 nan 0.000 0.577 16 Q N 0.681 120.474 119.800 -0.011 0.000 2.397 16 Q HA 0.427 4.767 4.340 0.000 0.000 0.193 16 Q C -0.070 175.908 176.000 -0.036 0.000 1.083 16 Q CA 0.373 56.162 55.803 -0.023 0.000 1.108 16 Q CB 0.345 29.069 28.738 -0.023 0.000 1.172 16 Q HN 0.325 nan 8.270 nan 0.000 0.617 17 T N 1.317 115.840 114.554 -0.053 0.000 2.797 17 T HA 0.382 4.732 4.350 0.000 0.000 0.279 17 T C -0.929 173.710 174.700 -0.102 0.000 0.991 17 T CA -0.611 61.445 62.100 -0.074 0.000 0.979 17 T CB 0.713 69.536 68.868 -0.075 0.000 0.943 17 T HN 0.270 nan 8.240 nan 0.000 0.444 18 L N 3.564 124.706 121.223 -0.135 0.000 2.290 18 L HA 0.614 4.954 4.340 0.000 0.000 0.284 18 L C -0.398 176.330 176.870 -0.237 0.000 1.078 18 L CA 0.389 55.110 54.840 -0.199 0.000 0.815 18 L CB 0.830 42.728 42.059 -0.268 0.000 1.162 18 L HN 0.538 nan 8.230 nan 0.000 0.435 19 S N 6.180 121.744 115.700 -0.226 0.000 2.561 19 S HA 0.741 5.211 4.470 0.000 0.000 0.303 19 S C -0.676 173.782 174.600 -0.237 0.000 1.110 19 S CA -0.564 57.504 58.200 -0.220 0.000 1.034 19 S CB 1.122 64.228 63.200 -0.157 0.000 1.010 19 S HN 0.565 nan 8.310 nan 0.000 0.482 20 L N 1.922 122.964 121.223 -0.302 0.000 2.333 20 L HA 0.719 5.059 4.340 0.000 0.000 0.263 20 L C -0.332 176.508 176.870 -0.050 0.000 1.014 20 L CA -0.668 54.014 54.840 -0.265 0.000 0.820 20 L CB 2.557 44.300 42.059 -0.527 0.000 1.352 20 L HN 0.495 nan 8.230 nan 0.000 0.421 21 T N -0.065 114.559 114.554 0.115 0.000 2.876 21 T HA 0.319 4.669 4.350 0.000 0.000 0.289 21 T C -1.320 173.470 174.700 0.150 0.000 1.014 21 T CA -0.372 61.858 62.100 0.217 0.000 0.986 21 T CB 1.822 70.825 68.868 0.224 0.000 1.021 21 T HN 0.589 nan 8.240 nan 0.000 0.458 22 c N 3.180 121.706 118.600 -0.122 0.000 2.301 22 c HA 0.679 5.249 4.570 0.000 0.000 0.323 22 c C 0.049 173.899 174.090 -0.399 0.000 1.265 22 c CA -0.428 55.668 56.329 -0.388 0.000 1.503 22 c CB -0.704 41.155 42.510 -1.084 0.000 2.195 22 c HN 0.892 nan 8.230 nan 0.000 0.477 23 S N 4.475 120.039 115.700 -0.227 0.000 2.422 23 S HA 0.514 4.984 4.470 0.000 0.000 0.298 23 S C -0.330 174.156 174.600 -0.190 0.000 1.118 23 S CA -0.469 57.621 58.200 -0.183 0.000 1.083 23 S CB 1.137 64.279 63.200 -0.095 0.000 0.971 23 S HN 0.662 nan 8.310 nan 0.000 0.478 24 V N 4.078 123.852 119.914 -0.232 0.000 2.398 24 V HA 0.617 4.737 4.120 0.000 0.000 0.286 24 V C 0.474 176.471 176.094 -0.162 0.000 1.026 24 V CA -0.663 61.491 62.300 -0.243 0.000 0.868 24 V CB 1.464 33.012 31.823 -0.459 0.000 0.982 24 V HN 0.989 nan 8.190 nan 0.000 0.443 25 T N 0.882 115.368 114.554 -0.113 0.000 2.924 25 T HA 0.864 5.214 4.350 0.000 0.000 0.291 25 T C 0.630 175.291 174.700 -0.066 0.000 1.045 25 T CA 0.183 62.238 62.100 -0.076 0.000 1.015 25 T CB 2.001 70.839 68.868 -0.050 0.000 1.103 25 T HN 1.500 nan 8.240 nan 0.000 0.496 26 G N 1.928 110.700 108.800 -0.046 0.000 4.731 26 G HA2 -0.142 3.818 3.960 0.000 0.000 0.266 26 G HA3 -0.142 3.818 3.960 0.000 0.000 0.266 26 G C -0.684 174.202 174.900 -0.023 0.000 1.635 26 G CA 0.121 45.200 45.100 -0.035 0.000 1.229 26 G HN 0.881 nan 8.290 nan 0.000 0.663 27 D N 0.593 120.980 120.400 -0.020 0.000 2.326 27 D HA 0.639 5.279 4.640 0.000 0.000 0.248 27 D C 0.132 176.445 176.300 0.021 0.000 1.001 27 D CA 0.234 54.244 54.000 0.016 0.000 0.961 27 D CB 1.609 42.437 40.800 0.047 0.000 1.183 27 D HN 0.344 nan 8.370 nan 0.000 0.502 28 S N -0.038 115.691 115.700 0.048 0.000 2.549 28 S HA 0.112 4.582 4.470 0.000 0.000 0.279 28 S C 1.757 176.430 174.600 0.121 0.000 1.321 28 S CA -0.617 57.611 58.200 0.047 0.000 1.054 28 S CB 0.041 63.271 63.200 0.050 0.000 0.899 28 S HN 0.422 nan 8.310 nan 0.000 0.497 29 I N 2.772 123.360 120.570 0.031 0.000 2.756 29 I HA -0.021 4.149 4.170 0.000 0.000 0.262 29 I C 1.736 178.092 176.117 0.398 0.000 1.225 29 I CA 1.185 62.529 61.300 0.073 0.000 1.472 29 I CB -1.181 36.610 38.000 -0.348 0.000 1.094 29 I HN 0.672 nan 8.210 nan 0.000 0.454 30 T N -1.295 113.412 114.554 0.254 0.000 3.284 30 T HA 0.084 4.434 4.350 0.000 0.000 0.252 30 T C 1.322 176.252 174.700 0.384 0.000 1.144 30 T CA 0.553 62.832 62.100 0.298 0.000 1.021 30 T CB -0.603 68.323 68.868 0.096 0.000 0.984 30 T HN 0.598 nan 8.240 nan 0.000 0.545 31 S N -1.012 114.921 115.700 0.388 0.000 2.578 31 S HA 0.371 4.841 4.470 0.000 0.000 0.231 31 S C -0.238 174.492 174.600 0.217 0.000 0.994 31 S CA -0.632 57.748 58.200 0.300 0.000 0.956 31 S CB 0.267 63.577 63.200 0.184 0.000 0.870 31 S HN 0.431 nan 8.310 nan 0.000 0.494 32 D N -0.598 119.912 120.400 0.184 0.000 2.725 32 D HA 0.422 5.062 4.640 0.000 0.000 0.292 32 D C -1.780 174.304 176.300 -0.359 0.000 1.288 32 D CA -0.586 53.235 54.000 -0.299 0.000 0.784 32 D CB 0.891 41.419 40.800 -0.455 0.000 1.308 32 D HN -0.035 nan 8.370 nan 0.000 0.429 33 F N 0.297 119.625 119.950 -1.037 0.000 2.399 33 F HA 0.605 5.132 4.527 -0.000 0.000 0.328 33 F C 0.010 175.219 175.800 -0.986 0.000 1.084 33 F CA -0.838 56.554 58.000 -1.015 0.000 1.053 33 F CB 0.803 38.811 39.000 -1.653 0.000 1.209 33 F HN 0.175 nan 8.300 nan 0.000 0.502 34 W N 0.525 121.724 121.300 -0.168 0.000 2.819 34 W HA 0.613 5.273 4.660 0.000 0.000 0.337 34 W C -0.410 175.983 176.519 -0.210 0.000 1.077 34 W CA -0.665 56.468 57.345 -0.353 0.000 1.226 34 W CB 1.843 30.628 29.460 -1.125 0.000 1.419 34 W HN 0.516 nan 8.180 nan 0.000 0.502 35 S N 0.397 116.138 115.700 0.068 0.000 2.745 35 S HA 0.793 5.263 4.470 0.000 0.000 0.306 35 S C -1.695 172.796 174.600 -0.182 0.000 1.137 35 S CA -0.889 57.335 58.200 0.040 0.000 0.900 35 S CB 1.653 64.772 63.200 -0.135 0.000 1.176 35 S HN 0.465 nan 8.310 nan 0.000 0.520 36 W N 0.025 121.357 121.300 0.054 0.000 2.839 36 W HA 0.725 5.385 4.660 -0.000 0.000 0.334 36 W C -1.070 175.390 176.519 -0.099 0.000 1.064 36 W CA -0.569 56.819 57.345 0.071 0.000 1.236 36 W CB 1.609 31.174 29.460 0.177 0.000 1.405 36 W HN 0.556 nan 8.180 nan 0.000 0.478 37 I N 4.244 124.910 120.570 0.159 0.000 2.533 37 I HA 0.491 4.661 4.170 0.000 0.000 0.290 37 I C -0.271 175.962 176.117 0.194 0.000 1.056 37 I CA -1.297 60.061 61.300 0.096 0.000 1.057 37 I CB 1.820 39.839 38.000 0.031 0.000 1.240 37 I HN 0.393 nan 8.210 nan 0.000 0.423 38 R N 4.751 125.252 120.500 0.002 0.000 2.711 38 R HA 0.675 5.015 4.340 0.000 0.000 0.284 38 R C -1.138 174.947 176.300 -0.359 0.000 0.968 38 R CA -0.875 55.028 56.100 -0.327 0.000 0.924 38 R CB 2.167 31.957 30.300 -0.851 0.000 1.162 38 R HN 0.598 nan 8.270 nan 0.000 0.465 39 Q N 2.685 122.255 119.800 -0.384 0.000 2.331 39 Q HA 0.368 4.708 4.340 0.000 0.000 0.267 39 Q C -1.617 174.138 176.000 -0.407 0.000 1.006 39 Q CA -0.679 54.974 55.803 -0.250 0.000 0.818 39 Q CB 1.157 29.935 28.738 0.067 0.000 1.276 39 Q HN 0.564 nan 8.270 nan 0.000 0.450 40 F N 3.292 123.259 119.950 0.030 0.000 2.408 40 F HA 0.524 5.051 4.527 0.000 0.000 0.325 40 F C -1.805 174.019 175.800 0.040 0.000 1.082 40 F CA -2.465 55.550 58.000 0.026 0.000 1.032 40 F CB 0.501 39.519 39.000 0.029 0.000 1.259 40 F HN 0.506 nan 8.300 nan 0.000 0.503 41 P HA 0.200 nan 4.420 nan 0.000 0.265 41 P C 0.429 177.818 177.300 0.148 0.000 1.193 41 P CA 1.073 64.272 63.100 0.164 0.000 0.765 41 P CB 0.444 32.233 31.700 0.148 0.000 0.823 42 G N 2.768 111.634 108.800 0.111 0.000 2.176 42 G HA2 -0.285 3.675 3.960 0.000 0.000 0.232 42 G HA3 -0.285 3.675 3.960 0.000 0.000 0.232 42 G C 0.705 175.662 174.900 0.095 0.000 0.986 42 G CA 0.283 45.438 45.100 0.091 0.000 0.643 42 G HN 0.665 nan 8.290 nan 0.000 0.522 43 N N -1.851 116.915 118.700 0.110 0.000 2.967 43 N HA -0.205 4.535 4.740 0.000 0.000 0.212 43 N C 0.767 176.351 175.510 0.124 0.000 0.884 43 N CA 0.993 54.101 53.050 0.098 0.000 1.030 43 N CB -0.588 37.937 38.487 0.064 0.000 1.018 43 N HN 0.777 nan 8.380 nan 0.000 0.596 44 R N 1.907 122.513 120.500 0.177 0.000 2.502 44 R HA 0.183 4.523 4.340 0.000 0.000 0.292 44 R C -0.599 175.850 176.300 0.248 0.000 0.998 44 R CA 0.494 56.724 56.100 0.216 0.000 1.056 44 R CB 0.306 30.754 30.300 0.248 0.000 0.939 44 R HN 0.149 nan 8.270 nan 0.000 0.411 45 L N 4.023 125.360 121.223 0.191 0.000 2.295 45 L HA 0.355 4.695 4.340 0.000 0.000 0.285 45 L C 0.002 177.003 176.870 0.219 0.000 1.035 45 L CA -0.338 54.605 54.840 0.171 0.000 0.806 45 L CB 1.666 43.827 42.059 0.171 0.000 1.214 45 L HN 0.671 nan 8.230 nan 0.000 0.426 46 E N 2.691 123.011 120.200 0.201 0.000 2.165 46 E HA 0.160 4.510 4.350 0.000 0.000 0.266 46 E C -1.636 175.123 176.600 0.265 0.000 0.889 46 E CA -0.777 55.779 56.400 0.260 0.000 0.756 46 E CB 1.409 31.306 29.700 0.328 0.000 1.131 46 E HN 0.435 nan 8.360 nan 0.000 0.411 47 Y N 5.917 126.328 120.300 0.185 0.000 2.539 47 Y HA 0.094 4.644 4.550 0.000 0.000 0.352 47 Y C 1.048 177.089 175.900 0.235 0.000 1.004 47 Y CA 0.244 58.466 58.100 0.203 0.000 1.278 47 Y CB 0.474 39.043 38.460 0.181 0.000 1.136 47 Y HN 0.722 nan 8.280 nan 0.000 0.528 48 M N 3.517 123.280 119.600 0.272 0.000 2.099 48 M HA 0.098 4.578 4.480 0.000 0.000 0.262 48 M C 1.073 177.618 176.300 0.407 0.000 1.067 48 M CA 1.588 57.074 55.300 0.311 0.000 1.124 48 M CB -0.149 32.622 32.600 0.285 0.000 1.353 48 M HN 0.796 nan 8.290 nan 0.000 0.410 49 G N -0.378 108.695 108.800 0.455 0.000 2.320 49 G HA2 0.392 4.352 3.960 0.000 0.000 0.297 49 G HA3 0.392 4.352 3.960 0.000 0.000 0.297 49 G C -1.983 173.236 174.900 0.532 0.000 1.344 49 G CA -0.933 44.483 45.100 0.526 0.000 0.851 49 G HN 0.310 nan 8.290 nan 0.000 0.567 50 F N -1.586 118.552 119.950 0.313 0.000 2.643 50 F HA 0.889 5.416 4.527 -0.000 0.000 0.314 50 F C -1.217 174.571 175.800 -0.019 0.000 1.096 50 F CA -1.644 56.465 58.000 0.181 0.000 0.953 50 F CB 1.876 41.038 39.000 0.269 0.000 1.345 50 F HN 0.753 nan 8.300 nan 0.000 0.468 51 V N 2.472 122.433 119.914 0.080 0.000 2.588 51 V HA 0.461 4.581 4.120 0.000 0.000 0.304 51 V C -0.865 175.063 176.094 -0.276 0.000 1.042 51 V CA -0.348 61.864 62.300 -0.147 0.000 0.877 51 V CB 1.984 33.786 31.823 -0.034 0.000 0.996 51 V HN 0.955 nan 8.190 nan 0.000 0.425 52 Q N 4.037 123.505 119.800 -0.553 0.000 2.249 52 Q HA 0.295 4.635 4.340 0.000 0.000 0.226 52 Q C -0.333 175.477 176.000 -0.318 0.000 0.983 52 Q CA -0.561 54.655 55.803 -0.979 0.000 0.930 52 Q CB 0.808 28.859 28.738 -1.145 0.000 1.193 52 Q HN 0.919 nan 8.270 nan 0.000 0.508 53 Y N -0.785 119.445 120.300 -0.117 0.000 2.542 53 Y HA 0.105 4.655 4.550 0.000 0.000 0.326 53 Y C 1.016 176.904 175.900 -0.020 0.000 1.218 53 Y CA -0.337 57.769 58.100 0.010 0.000 1.277 53 Y CB -0.829 37.694 38.460 0.105 0.000 1.064 53 Y HN 0.446 nan 8.280 nan 0.000 0.499 54 S N -2.169 113.634 115.700 0.172 0.000 2.603 54 S HA 0.510 4.980 4.470 0.000 0.000 0.232 54 S C 1.608 176.215 174.600 0.011 0.000 1.016 54 S CA 0.056 58.306 58.200 0.083 0.000 0.976 54 S CB 0.077 63.313 63.200 0.061 0.000 0.921 54 S HN 0.776 nan 8.310 nan 0.000 0.516 55 G N 1.529 110.317 108.800 -0.019 0.000 2.195 55 G HA2 -0.300 3.660 3.960 0.000 0.000 0.246 55 G HA3 -0.300 3.660 3.960 0.000 0.000 0.246 55 G C -0.126 174.712 174.900 -0.103 0.000 0.984 55 G CA 0.159 45.239 45.100 -0.033 0.000 0.633 55 G HN 0.766 nan 8.290 nan 0.000 0.525 56 E N 1.673 121.777 120.200 -0.159 0.000 2.384 56 E HA 0.492 4.842 4.350 0.000 0.000 0.266 56 E C 0.881 177.259 176.600 -0.370 0.000 1.012 56 E CA 0.554 56.815 56.400 -0.232 0.000 0.901 56 E CB 0.379 29.947 29.700 -0.221 0.000 0.967 56 E HN 0.486 nan 8.360 nan 0.000 0.435 57 T N 0.645 114.928 114.554 -0.452 0.000 2.926 57 T HA 0.789 5.139 4.350 0.000 0.000 0.289 57 T C -0.664 173.528 174.700 -0.847 0.000 1.054 57 T CA -0.821 60.867 62.100 -0.685 0.000 1.015 57 T CB 1.791 70.194 68.868 -0.775 0.000 1.167 57 T HN 0.500 nan 8.240 nan 0.000 0.526 58 A N 1.294 123.507 122.820 -1.011 0.000 2.385 58 A HA 0.656 4.976 4.320 0.000 0.000 0.290 58 A C -1.726 175.619 177.584 -0.397 0.000 1.094 58 A CA -0.792 50.801 52.037 -0.739 0.000 0.729 58 A CB 0.581 19.011 19.000 -0.949 0.000 1.194 58 A HN 0.688 nan 8.150 nan 0.000 0.442 59 Y N 1.442 121.702 120.300 -0.065 0.000 2.387 59 Y HA 0.364 4.914 4.550 -0.000 0.000 0.336 59 Y C 0.759 176.707 175.900 0.081 0.000 1.067 59 Y CA -1.763 56.358 58.100 0.035 0.000 1.114 59 Y CB 1.193 39.670 38.460 0.028 0.000 1.208 59 Y HN 0.731 nan 8.280 nan 0.000 0.458 60 N N 4.215 123.105 118.700 0.317 0.000 2.411 60 N HA -0.019 4.721 4.740 0.000 0.000 0.261 60 N C -1.913 173.705 175.510 0.180 0.000 1.248 60 N CA -0.753 52.438 53.050 0.235 0.000 0.885 60 N CB 1.219 39.852 38.487 0.243 0.000 1.062 60 N HN 0.347 nan 8.380 nan 0.000 0.471 61 P HA -0.113 nan 4.420 nan 0.000 0.217 61 P C 1.097 178.451 177.300 0.090 0.000 1.151 61 P CA 1.264 64.428 63.100 0.106 0.000 0.849 61 P CB 0.268 32.020 31.700 0.086 0.000 0.787 62 S N -1.331 114.425 115.700 0.094 0.000 2.423 62 S HA -0.025 4.445 4.470 0.000 0.000 0.231 62 S C 1.554 176.195 174.600 0.068 0.000 1.014 62 S CA 0.940 59.187 58.200 0.077 0.000 0.965 62 S CB -0.658 62.594 63.200 0.086 0.000 0.785 62 S HN 0.151 nan 8.310 nan 0.000 0.495 63 L N 0.415 121.684 121.223 0.076 0.000 2.585 63 L HA 0.239 4.579 4.340 0.000 0.000 0.226 63 L C 0.851 177.713 176.870 -0.013 0.000 1.113 63 L CA -0.031 54.831 54.840 0.036 0.000 0.876 63 L CB -0.099 41.986 42.059 0.043 0.000 1.072 63 L HN 0.055 nan 8.230 nan 0.000 0.468 64 K N 1.481 121.901 120.400 0.034 0.000 2.491 64 K HA -0.052 4.268 4.320 0.000 0.000 0.279 64 K C 1.030 177.634 176.600 0.007 0.000 1.026 64 K CA 1.035 57.346 56.287 0.041 0.000 1.070 64 K CB 0.267 32.835 32.500 0.113 0.000 0.887 64 K HN 0.249 nan 8.250 nan 0.000 0.481 65 S N 2.231 117.917 115.700 -0.024 0.000 2.541 65 S HA -0.159 4.311 4.470 0.000 0.000 0.262 65 S C 0.544 175.112 174.600 -0.052 0.000 1.321 65 S CA 0.930 59.118 58.200 -0.020 0.000 1.243 65 S CB -1.251 61.953 63.200 0.007 0.000 1.531 65 S HN 0.922 nan 8.310 nan 0.000 0.656 66 R N 0.231 120.673 120.500 -0.095 0.000 2.541 66 R HA 0.619 4.959 4.340 0.000 0.000 0.332 66 R C 0.192 176.403 176.300 -0.149 0.000 0.951 66 R CA 0.313 56.359 56.100 -0.090 0.000 1.136 66 R CB 0.508 30.779 30.300 -0.049 0.000 1.449 66 R HN 0.706 nan 8.270 nan 0.000 0.531 67 I N 0.271 120.674 120.570 -0.278 0.000 2.689 67 I HA 0.432 4.602 4.170 0.000 0.000 0.299 67 I C -1.633 174.181 176.117 -0.506 0.000 1.059 67 I CA -0.723 60.352 61.300 -0.375 0.000 1.055 67 I CB 2.374 40.124 38.000 -0.417 0.000 1.243 67 I HN 0.012 nan 8.210 nan 0.000 0.425 68 S N 7.654 123.204 115.700 -0.250 0.000 2.619 68 S HA 0.628 5.098 4.470 0.000 0.000 0.280 68 S C -1.186 173.492 174.600 0.129 0.000 1.150 68 S CA -0.619 57.563 58.200 -0.029 0.000 0.978 68 S CB 1.034 64.237 63.200 0.006 0.000 1.041 68 S HN 0.489 nan 8.310 nan 0.000 0.485 69 I N 5.021 125.796 120.570 0.341 0.000 2.382 69 I HA 0.410 4.580 4.170 0.000 0.000 0.286 69 I C 0.283 176.584 176.117 0.308 0.000 1.002 69 I CA -0.432 61.099 61.300 0.384 0.000 1.135 69 I CB 1.844 40.141 38.000 0.494 0.000 1.288 69 I HN 0.784 nan 8.210 nan 0.000 0.448 70 T N 3.414 118.167 114.554 0.332 0.000 2.831 70 T HA 0.779 5.129 4.350 0.000 0.000 0.287 70 T C -0.322 174.580 174.700 0.338 0.000 1.070 70 T CA -0.997 61.274 62.100 0.285 0.000 1.010 70 T CB 2.492 71.517 68.868 0.262 0.000 1.264 70 T HN 0.605 nan 8.240 nan 0.000 0.532 71 R N -0.531 120.131 120.500 0.270 0.000 2.846 71 R HA 0.763 5.103 4.340 0.000 0.000 0.263 71 R C -1.809 174.628 176.300 0.228 0.000 1.080 71 R CA -0.967 55.245 56.100 0.186 0.000 0.961 71 R CB 0.878 31.233 30.300 0.092 0.000 1.231 71 R HN 0.680 nan 8.270 nan 0.000 0.465 72 D N 0.435 120.913 120.400 0.130 0.000 2.445 72 D HA 0.038 4.678 4.640 0.000 0.000 0.236 72 D C 0.461 176.789 176.300 0.046 0.000 1.315 72 D CA -0.190 53.892 54.000 0.135 0.000 0.924 72 D CB 1.105 42.053 40.800 0.247 0.000 1.447 72 D HN 0.625 nan 8.370 nan 0.000 0.532 73 T N -0.784 113.791 114.554 0.034 0.000 2.803 73 T HA -0.193 4.157 4.350 0.000 0.000 0.269 73 T C 1.738 176.440 174.700 0.003 0.000 1.052 73 T CA 1.728 63.833 62.100 0.009 0.000 1.136 73 T CB -0.218 68.662 68.868 0.019 0.000 0.864 73 T HN 0.212 nan 8.240 nan 0.000 0.467 74 S N 2.306 118.016 115.700 0.017 0.000 2.368 74 S HA -0.061 4.409 4.470 0.000 0.000 0.225 74 S C 1.932 176.535 174.600 0.005 0.000 1.030 74 S CA 0.979 59.186 58.200 0.012 0.000 0.999 74 S CB -0.339 62.873 63.200 0.020 0.000 0.844 74 S HN 0.585 nan 8.310 nan 0.000 0.459 75 K N 0.713 121.120 120.400 0.012 0.000 2.400 75 K HA 0.181 4.501 4.320 0.000 0.000 0.194 75 K C 0.024 176.601 176.600 -0.038 0.000 1.033 75 K CA 0.179 56.467 56.287 0.002 0.000 1.021 75 K CB -0.095 32.427 32.500 0.038 0.000 0.808 75 K HN 0.247 nan 8.250 nan 0.000 0.505 76 N N 2.049 120.717 118.700 -0.054 0.000 2.756 76 N HA -0.173 4.567 4.740 0.000 0.000 0.248 76 N C -1.419 173.990 175.510 -0.167 0.000 1.062 76 N CA 0.747 53.733 53.050 -0.107 0.000 0.696 76 N CB -0.769 37.657 38.487 -0.101 0.000 0.946 76 N HN 0.312 nan 8.380 nan 0.000 0.548 77 Q N -0.300 119.395 119.800 -0.174 0.000 2.496 77 Q HA 0.684 5.024 4.340 0.000 0.000 0.286 77 Q C -0.895 174.864 176.000 -0.402 0.000 1.103 77 Q CA -0.989 54.629 55.803 -0.309 0.000 0.813 77 Q CB 2.020 30.581 28.738 -0.296 0.000 1.444 77 Q HN 0.377 nan 8.270 nan 0.000 0.443 78 Y N -2.044 117.820 120.300 -0.727 0.000 2.597 78 Y HA 0.710 5.260 4.550 -0.000 0.000 0.340 78 Y C -1.944 173.607 175.900 -0.581 0.000 1.097 78 Y CA -1.137 56.575 58.100 -0.646 0.000 1.037 78 Y CB 1.023 39.337 38.460 -0.243 0.000 1.305 78 Y HN 0.544 nan 8.280 nan 0.000 0.463 79 Y N 1.756 122.306 120.300 0.418 0.000 2.602 79 Y HA 0.748 5.298 4.550 -0.000 0.000 0.342 79 Y C -1.276 174.736 175.900 0.186 0.000 1.029 79 Y CA -1.404 56.855 58.100 0.265 0.000 1.080 79 Y CB 2.136 40.654 38.460 0.097 0.000 1.284 79 Y HN 0.770 nan 8.280 nan 0.000 0.485 80 L N 2.053 123.206 121.223 -0.116 0.000 2.409 80 L HA 0.634 4.974 4.340 0.000 0.000 0.272 80 L C -1.728 174.959 176.870 -0.305 0.000 0.980 80 L CA -0.323 54.234 54.840 -0.470 0.000 0.826 80 L CB 1.653 42.915 42.059 -1.328 0.000 1.268 80 L HN 0.619 nan 8.230 nan 0.000 0.407 81 D N 5.608 125.889 120.400 -0.198 0.000 2.620 81 D HA 0.414 5.054 4.640 0.000 0.000 0.252 81 D C -1.452 174.750 176.300 -0.163 0.000 1.207 81 D CA -0.136 53.764 54.000 -0.166 0.000 0.884 81 D CB 2.701 43.439 40.800 -0.102 0.000 1.262 81 D HN 0.384 nan 8.370 nan 0.000 0.552 82 L N 3.852 124.975 121.223 -0.167 0.000 2.372 82 L HA 0.300 4.640 4.340 0.000 0.000 0.274 82 L C -0.334 176.480 176.870 -0.093 0.000 0.988 82 L CA -0.535 54.229 54.840 -0.126 0.000 0.833 82 L CB 1.161 43.151 42.059 -0.116 0.000 1.236 82 L HN 0.278 nan 8.230 nan 0.000 0.410 83 N N 1.794 120.450 118.700 -0.073 0.000 2.482 83 N HA 0.278 5.018 4.740 0.000 0.000 0.279 83 N C -0.448 175.044 175.510 -0.031 0.000 1.182 83 N CA -0.154 52.864 53.050 -0.053 0.000 0.969 83 N CB 1.435 39.892 38.487 -0.050 0.000 1.201 83 N HN 0.562 nan 8.380 nan 0.000 0.523 84 S N -1.390 114.296 115.700 -0.023 0.000 3.711 84 S HA -0.143 4.327 4.470 0.000 0.000 0.374 84 S C 0.379 174.981 174.600 0.002 0.000 0.969 84 S CA 0.565 58.760 58.200 -0.009 0.000 1.198 84 S CB -2.390 60.806 63.200 -0.007 0.000 0.903 84 S HN 0.740 nan 8.310 nan 0.000 0.493 85 V N -0.099 119.816 119.914 0.002 0.000 2.740 85 V HA 0.742 4.862 4.120 0.000 0.000 0.303 85 V C 0.767 176.882 176.094 0.034 0.000 1.054 85 V CA 0.349 62.663 62.300 0.023 0.000 1.106 85 V CB 1.260 33.092 31.823 0.016 0.000 0.957 85 V HN 0.732 nan 8.190 nan 0.000 0.486 86 T N 0.039 114.625 114.554 0.053 0.000 2.773 86 T HA 0.446 4.796 4.350 0.000 0.000 0.278 86 T C 1.170 175.916 174.700 0.076 0.000 1.011 86 T CA 0.087 62.219 62.100 0.053 0.000 1.014 86 T CB 1.069 69.962 68.868 0.042 0.000 1.293 86 T HN 1.044 nan 8.240 nan 0.000 0.554 87 T N -1.034 113.562 114.554 0.070 0.000 2.881 87 T HA -0.085 4.265 4.350 0.000 0.000 0.270 87 T C 1.325 176.087 174.700 0.105 0.000 1.068 87 T CA 1.043 63.196 62.100 0.088 0.000 1.131 87 T CB -0.577 68.333 68.868 0.070 0.000 0.871 87 T HN 0.650 nan 8.240 nan 0.000 0.479 88 E N 1.486 121.736 120.200 0.083 0.000 2.472 88 E HA -0.066 4.284 4.350 0.000 0.000 0.200 88 E C 0.966 177.674 176.600 0.181 0.000 1.046 88 E CA 0.623 57.068 56.400 0.075 0.000 0.871 88 E CB -0.171 29.541 29.700 0.021 0.000 0.806 88 E HN 0.656 nan 8.360 nan 0.000 0.533 89 D N 0.384 120.911 120.400 0.211 0.000 2.349 89 D HA 0.006 4.646 4.640 0.000 0.000 0.214 89 D C 0.001 176.502 176.300 0.335 0.000 1.063 89 D CA 0.200 54.380 54.000 0.300 0.000 0.847 89 D CB 0.346 41.277 40.800 0.219 0.000 0.933 89 D HN -0.072 nan 8.370 nan 0.000 0.513 90 T N 1.626 116.345 114.554 0.277 0.000 2.829 90 T HA 0.435 4.785 4.350 0.000 0.000 0.293 90 T C 0.225 175.067 174.700 0.237 0.000 0.970 90 T CA 0.095 62.340 62.100 0.241 0.000 1.168 90 T CB 0.803 69.790 68.868 0.198 0.000 0.911 90 T HN 0.143 nan 8.240 nan 0.000 0.535 91 A N 3.306 126.208 122.820 0.137 0.000 2.483 91 A HA 0.649 4.969 4.320 0.000 0.000 0.294 91 A C -1.291 176.207 177.584 -0.143 0.000 1.077 91 A CA -0.731 51.224 52.037 -0.137 0.000 0.633 91 A CB 0.857 19.464 19.000 -0.654 0.000 1.318 91 A HN 0.538 nan 8.150 nan 0.000 0.455 92 V N 0.987 120.733 119.914 -0.279 0.000 2.394 92 V HA 0.465 4.585 4.120 0.000 0.000 0.282 92 V C -1.317 174.527 176.094 -0.417 0.000 1.031 92 V CA -0.088 62.071 62.300 -0.236 0.000 0.881 92 V CB 0.756 32.440 31.823 -0.232 0.000 0.982 92 V HN 0.637 nan 8.190 nan 0.000 0.451 93 Y N 4.781 124.941 120.300 -0.234 0.000 2.335 93 Y HA 0.604 5.154 4.550 0.000 0.000 0.339 93 Y C -0.273 175.592 175.900 -0.058 0.000 0.987 93 Y CA -0.497 57.562 58.100 -0.069 0.000 1.140 93 Y CB 1.079 39.546 38.460 0.011 0.000 1.173 93 Y HN 0.522 nan 8.280 nan 0.000 0.486 94 Y N 1.552 122.079 120.300 0.378 0.000 2.549 94 Y HA 0.624 5.174 4.550 -0.000 0.000 0.339 94 Y C 0.023 176.000 175.900 0.130 0.000 1.053 94 Y CA -1.456 56.828 58.100 0.306 0.000 1.105 94 Y CB 1.548 40.250 38.460 0.403 0.000 1.258 94 Y HN 0.683 nan 8.280 nan 0.000 0.478 95 c N 0.611 119.215 118.600 0.006 0.000 2.507 95 c HA 1.042 5.612 4.570 0.000 0.000 0.319 95 c C -0.400 173.564 174.090 -0.209 0.000 1.208 95 c CA -0.798 55.217 56.329 -0.523 0.000 1.619 95 c CB 0.331 42.150 42.510 -1.152 0.000 2.230 95 c HN 1.085 nan 8.230 nan 0.000 0.492 96 A N 3.035 125.720 122.820 -0.225 0.000 2.612 96 A HA 0.772 5.092 4.320 0.000 0.000 0.293 96 A C -0.593 176.966 177.584 -0.043 0.000 1.075 96 A CA -0.538 51.353 52.037 -0.244 0.000 0.680 96 A CB 0.977 19.352 19.000 -1.043 0.000 1.279 96 A HN 1.354 nan 8.150 nan 0.000 0.411 97 N N 1.088 119.770 118.700 -0.031 0.000 2.381 97 N HA -0.030 4.710 4.740 0.000 0.000 0.241 97 N C 1.215 176.654 175.510 -0.118 0.000 1.279 97 N CA 0.174 53.033 53.050 -0.319 0.000 0.896 97 N CB 0.287 38.443 38.487 -0.551 0.000 1.118 97 N HN 1.076 nan 8.380 nan 0.000 0.438 98 W N 1.814 122.900 121.300 -0.357 0.000 2.341 98 W HA -0.158 4.502 4.660 0.000 0.000 0.283 98 W C 0.600 177.126 176.519 0.013 0.000 1.215 98 W CA 1.228 58.491 57.345 -0.135 0.000 1.211 98 W CB -1.596 27.678 29.460 -0.310 0.000 1.131 98 W HN 0.716 nan 8.180 nan 0.000 0.552 99 H N -0.096 118.664 119.070 -0.516 0.000 2.539 99 H HA 0.221 4.777 4.556 0.000 0.000 0.269 99 H C 1.881 177.034 175.328 -0.291 0.000 0.980 99 H CA 0.226 55.941 56.048 -0.556 0.000 1.152 99 H CB -0.026 29.348 29.762 -0.648 0.000 1.407 99 H HN 0.241 nan 8.280 nan 0.000 0.564 100 G N 1.470 110.179 108.800 -0.152 0.000 2.143 100 G HA2 -0.260 3.700 3.960 0.000 0.000 0.248 100 G HA3 -0.260 3.700 3.960 0.000 0.000 0.248 100 G C 0.617 175.531 174.900 0.024 0.000 0.991 100 G CA 0.568 45.619 45.100 -0.082 0.000 0.689 100 G HN 0.477 nan 8.290 nan 0.000 0.522 101 D N -1.107 119.172 120.400 -0.201 0.000 2.234 101 D HA 0.073 4.713 4.640 0.000 0.000 0.205 101 D C 0.186 176.136 176.300 -0.583 0.000 0.962 101 D CA 1.162 54.885 54.000 -0.463 0.000 0.855 101 D CB 0.227 40.543 40.800 -0.806 0.000 0.951 101 D HN 0.537 nan 8.370 nan 0.000 0.500 102 Y N -1.259 119.102 120.300 0.102 0.000 2.421 102 Y HA 0.368 4.918 4.550 0.000 0.000 0.339 102 Y C -0.819 175.160 175.900 0.132 0.000 0.996 102 Y CA -1.215 56.991 58.100 0.176 0.000 1.046 102 Y CB 1.080 39.641 38.460 0.169 0.000 1.226 102 Y HN -0.217 nan 8.280 nan 0.000 0.445 103 W N 0.606 122.027 121.300 0.201 0.000 2.962 103 W HA 0.740 5.400 4.660 -0.000 0.000 0.341 103 W C 0.365 176.972 176.519 0.147 0.000 1.155 103 W CA -1.075 56.346 57.345 0.127 0.000 1.165 103 W CB 1.742 31.204 29.460 0.004 0.000 1.435 103 W HN 0.716 nan 8.180 nan 0.000 0.546 104 G N 0.328 109.371 108.800 0.404 0.000 2.510 104 G HA2 0.257 4.217 3.960 0.000 0.000 0.280 104 G HA3 0.257 4.217 3.960 0.000 0.000 0.280 104 G C 0.276 175.399 174.900 0.371 0.000 1.386 104 G CA -0.312 44.964 45.100 0.293 0.000 1.047 104 G HN 0.414 nan 8.290 nan 0.000 0.527 105 Q N -0.468 119.494 119.800 0.270 0.000 2.398 105 Q HA 0.224 4.564 4.340 0.000 0.000 0.204 105 Q C 1.156 177.319 176.000 0.271 0.000 0.932 105 Q CA 0.697 56.647 55.803 0.245 0.000 0.916 105 Q CB 0.022 28.839 28.738 0.131 0.000 1.024 105 Q HN 1.338 nan 8.270 nan 0.000 0.504 106 G N 0.977 109.889 108.800 0.186 0.000 2.777 106 G HA2 -0.149 3.811 3.960 0.000 0.000 0.686 106 G HA3 -0.149 3.811 3.960 0.000 0.000 0.686 106 G C -0.887 173.931 174.900 -0.137 0.000 1.177 106 G CA -0.059 44.869 45.100 -0.287 0.000 0.775 106 G HN 0.180 nan 8.290 nan 0.000 0.613 107 T N 1.090 115.568 114.554 -0.127 0.000 2.928 107 T HA 0.679 5.029 4.350 0.000 0.000 0.296 107 T C 0.420 175.113 174.700 -0.012 0.000 1.000 107 T CA 0.366 62.445 62.100 -0.035 0.000 0.989 107 T CB 1.073 69.950 68.868 0.014 0.000 1.005 107 T HN 0.992 nan 8.240 nan 0.000 0.442 108 T N 4.200 118.739 114.554 -0.024 0.000 2.814 108 T HA 0.468 4.818 4.350 0.000 0.000 0.297 108 T C -0.243 174.469 174.700 0.021 0.000 0.956 108 T CA -0.315 61.783 62.100 -0.003 0.000 1.123 108 T CB 0.506 69.356 68.868 -0.031 0.000 0.902 108 T HN 0.458 nan 8.240 nan 0.000 0.528 109 V N 4.182 124.151 119.914 0.091 0.000 2.531 109 V HA 0.422 4.542 4.120 0.000 0.000 0.301 109 V C 0.198 176.347 176.094 0.091 0.000 1.034 109 V CA -0.816 61.523 62.300 0.066 0.000 0.865 109 V CB 2.134 33.978 31.823 0.036 0.000 0.995 109 V HN 0.925 nan 8.190 nan 0.000 0.424 110 T N 4.256 118.837 114.554 0.045 0.000 2.771 110 T HA 0.518 4.868 4.350 0.000 0.000 0.281 110 T C -0.331 174.426 174.700 0.094 0.000 0.982 110 T CA -0.361 61.786 62.100 0.078 0.000 0.978 110 T CB 1.636 70.518 68.868 0.024 0.000 0.930 110 T HN 0.325 nan 8.240 nan 0.000 0.447 111 V N 3.530 123.518 119.914 0.124 0.000 2.311 111 V HA 0.704 4.824 4.120 0.000 0.000 0.275 111 V C 0.082 176.257 176.094 0.136 0.000 1.022 111 V CA -0.167 62.198 62.300 0.108 0.000 0.830 111 V CB 0.929 32.810 31.823 0.097 0.000 1.012 111 V HN 0.950 nan 8.190 nan 0.000 0.452 112 S N 2.889 118.680 115.700 0.151 0.000 2.588 112 S HA 0.424 4.894 4.470 0.000 0.000 0.269 112 S C 0.706 175.381 174.600 0.125 0.000 1.157 112 S CA 0.179 58.477 58.200 0.164 0.000 0.824 112 S CB 2.151 65.532 63.200 0.302 0.000 1.126 112 S HN 0.771 nan 8.310 nan 0.000 0.464 113 S N 1.352 117.091 115.700 0.065 0.000 2.517 113 S HA 0.487 4.957 4.470 0.000 0.000 0.214 113 S C 0.923 175.512 174.600 -0.019 0.000 0.991 113 S CA 0.304 58.519 58.200 0.025 0.000 0.906 113 S CB -0.241 62.960 63.200 0.002 0.000 0.789 113 S HN 1.165 nan 8.310 nan 0.000 0.513 114 A N 2.353 125.114 122.820 -0.097 0.000 2.448 114 A HA 0.352 4.672 4.320 0.000 0.000 0.239 114 A C 0.168 177.655 177.584 -0.162 0.000 1.080 114 A CA -0.272 51.588 52.037 -0.296 0.000 0.779 114 A CB 0.070 18.598 19.000 -0.787 0.000 1.026 114 A HN 0.534 nan 8.150 nan 0.000 0.499 115 K N 1.452 121.762 120.400 -0.150 0.000 2.234 115 K HA 0.335 4.655 4.320 0.000 0.000 0.282 115 K C -0.309 176.409 176.600 0.197 0.000 1.039 115 K CA -0.217 56.089 56.287 0.031 0.000 0.928 115 K CB 0.702 33.207 32.500 0.008 0.000 1.039 115 K HN 0.623 nan 8.250 nan 0.000 0.470 116 T N 2.595 117.320 114.554 0.286 0.000 2.908 116 T HA 0.032 4.382 4.350 0.000 0.000 0.301 116 T C -0.052 174.813 174.700 0.275 0.000 1.019 116 T CA 0.317 62.627 62.100 0.350 0.000 1.152 116 T CB 0.184 69.182 68.868 0.218 0.000 0.966 116 T HN 0.497 nan 8.240 nan 0.000 0.540 117 T N 6.033 120.793 114.554 0.343 0.000 2.952 117 T HA 0.482 4.832 4.350 0.000 0.000 0.305 117 T C -2.664 172.184 174.700 0.246 0.000 1.064 117 T CA -1.227 61.016 62.100 0.237 0.000 1.008 117 T CB 2.089 71.067 68.868 0.184 0.000 1.078 117 T HN 0.227 nan 8.240 nan 0.000 0.459 118 P HA 0.405 nan 4.420 nan 0.000 0.276 118 P C -2.597 174.715 177.300 0.020 0.000 1.252 118 P CA -1.705 61.459 63.100 0.107 0.000 0.802 118 P CB 0.006 31.764 31.700 0.098 0.000 1.035 119 P HA 0.207 nan 4.420 nan 0.000 0.285 119 P C -0.959 176.279 177.300 -0.103 0.000 1.269 119 P CA -0.395 62.676 63.100 -0.049 0.000 0.844 119 P CB 0.939 32.538 31.700 -0.169 0.000 1.094 120 S N 0.263 115.875 115.700 -0.145 0.000 2.442 120 S HA 0.362 4.832 4.470 0.000 0.000 0.297 120 S C -0.065 174.207 174.600 -0.546 0.000 1.131 120 S CA -0.580 57.410 58.200 -0.351 0.000 1.092 120 S CB 0.610 63.605 63.200 -0.340 0.000 0.998 120 S HN 0.184 nan 8.310 nan 0.000 0.478 121 V N 4.956 124.541 119.914 -0.548 0.000 2.347 121 V HA 0.411 4.531 4.120 0.000 0.000 0.280 121 V C -1.249 174.594 176.094 -0.419 0.000 1.021 121 V CA -0.589 61.473 62.300 -0.397 0.000 0.847 121 V CB 0.155 31.847 31.823 -0.219 0.000 0.990 121 V HN 0.745 nan 8.190 nan 0.000 0.444 122 Y N 6.244 126.556 120.300 0.020 0.000 2.393 122 Y HA 0.567 5.117 4.550 0.000 0.000 0.341 122 Y C -2.128 173.799 175.900 0.046 0.000 0.988 122 Y CA -3.262 54.858 58.100 0.033 0.000 1.078 122 Y CB 1.956 40.438 38.460 0.037 0.000 1.203 122 Y HN 0.420 nan 8.280 nan 0.000 0.453 123 P HA 0.272 nan 4.420 nan 0.000 0.277 123 P C -0.931 176.460 177.300 0.152 0.000 1.240 123 P CA -0.234 62.969 63.100 0.172 0.000 0.798 123 P CB 1.649 33.445 31.700 0.160 0.000 0.979 124 L N 1.763 123.066 121.223 0.134 0.000 2.353 124 L HA 0.600 4.940 4.340 0.000 0.000 0.270 124 L C 0.187 177.078 176.870 0.036 0.000 1.003 124 L CA -0.510 54.382 54.840 0.087 0.000 0.862 124 L CB 1.228 43.342 42.059 0.091 0.000 1.221 124 L HN 0.423 nan 8.230 nan 0.000 0.430 125 A N 4.080 126.928 122.820 0.047 0.000 2.384 125 A HA 0.973 5.293 4.320 0.000 0.000 0.312 125 A C -2.515 175.102 177.584 0.055 0.000 1.113 125 A CA -1.289 50.771 52.037 0.039 0.000 0.779 125 A CB 0.835 19.926 19.000 0.152 0.000 1.307 125 A HN 0.460 nan 8.150 nan 0.000 0.436 126 P HA 0.442 nan 4.420 nan 0.000 0.272 126 P C 0.415 177.769 177.300 0.090 0.000 1.223 126 P CA -0.023 63.120 63.100 0.071 0.000 0.784 126 P CB 0.649 32.406 31.700 0.094 0.000 0.923 127 G N 0.117 108.954 108.800 0.062 0.000 2.599 127 G HA2 0.216 4.176 3.960 0.000 0.000 0.264 127 G HA3 0.216 4.176 3.960 0.000 0.000 0.264 127 G C -0.285 174.651 174.900 0.060 0.000 1.200 127 G CA -0.613 44.520 45.100 0.055 0.000 0.896 127 G HN 0.462 nan 8.290 nan 0.000 0.536 128 S N 0.436 116.166 115.700 0.049 0.000 2.858 128 S HA 0.361 4.831 4.470 0.000 0.000 0.328 128 S C 0.743 175.366 174.600 0.038 0.000 1.149 128 S CA 0.205 58.431 58.200 0.043 0.000 1.421 128 S CB -0.420 62.798 63.200 0.030 0.000 1.461 128 S HN 0.914 nan 8.310 nan 0.000 0.587 129 A N 2.700 125.549 122.820 0.047 0.000 2.858 129 A HA 0.957 5.277 4.320 0.000 0.000 0.232 129 A C -0.097 177.510 177.584 0.039 0.000 1.258 129 A CA -0.615 51.446 52.037 0.040 0.000 0.909 129 A CB 0.467 19.494 19.000 0.044 0.000 1.491 129 A HN 0.784 nan 8.150 nan 0.000 0.472 130 A N -1.021 121.820 122.820 0.036 0.000 2.317 130 A HA 0.537 4.857 4.320 0.000 0.000 0.327 130 A C 0.464 178.071 177.584 0.039 0.000 1.178 130 A CA -0.117 51.939 52.037 0.031 0.000 0.817 130 A CB 0.889 19.903 19.000 0.022 0.000 1.189 130 A HN 0.851 nan 8.150 nan 0.000 0.489 131 Q N 1.653 121.474 119.800 0.035 0.000 2.500 131 Q HA -0.119 4.221 4.340 0.000 0.000 0.213 131 Q C 0.927 176.946 176.000 0.033 0.000 0.974 131 Q CA 1.716 57.542 55.803 0.039 0.000 0.918 131 Q CB -0.362 28.392 28.738 0.026 0.000 0.980 131 Q HN 0.914 nan 8.270 nan 0.000 0.505 132 T N 1.293 115.862 114.554 0.026 0.000 2.718 132 T HA -0.166 4.184 4.350 0.000 0.000 0.266 132 T C 0.567 175.280 174.700 0.022 0.000 1.033 132 T CA 1.350 63.462 62.100 0.021 0.000 1.151 132 T CB -0.305 68.574 68.868 0.018 0.000 0.853 132 T HN 0.385 nan 8.240 nan 0.000 0.466 133 N N 1.330 120.047 118.700 0.027 0.000 2.520 133 N HA 0.152 4.892 4.740 0.000 0.000 0.273 133 N C 1.160 176.687 175.510 0.029 0.000 1.155 133 N CA 0.035 53.101 53.050 0.026 0.000 0.967 133 N CB 1.434 39.937 38.487 0.026 0.000 1.092 133 N HN 0.100 nan 8.380 nan 0.000 0.457 134 S N 2.000 117.713 115.700 0.022 0.000 2.400 134 S HA -0.045 4.425 4.470 0.000 0.000 0.232 134 S C 0.671 175.285 174.600 0.024 0.000 1.025 134 S CA 1.064 59.276 58.200 0.021 0.000 0.993 134 S CB 0.090 63.298 63.200 0.014 0.000 0.808 134 S HN 0.472 nan 8.310 nan 0.000 0.478 135 M N 0.789 120.401 119.600 0.021 0.000 2.644 135 M HA 0.563 5.043 4.480 0.000 0.000 0.304 135 M C -0.955 175.356 176.300 0.017 0.000 1.215 135 M CA -0.697 54.611 55.300 0.014 0.000 0.871 135 M CB 1.535 34.133 32.600 -0.003 0.000 1.740 135 M HN -0.052 nan 8.290 nan 0.000 0.464 136 V N 1.193 121.109 119.914 0.004 0.000 2.638 136 V HA 0.657 4.777 4.120 0.000 0.000 0.306 136 V C -0.928 175.102 176.094 -0.108 0.000 1.052 136 V CA -0.085 62.207 62.300 -0.014 0.000 0.885 136 V CB 2.207 34.070 31.823 0.066 0.000 0.999 136 V HN 0.938 nan 8.190 nan 0.000 0.424 137 T N 8.446 122.930 114.554 -0.116 0.000 2.771 137 T HA 0.670 5.020 4.350 0.000 0.000 0.281 137 T C -0.314 174.250 174.700 -0.227 0.000 0.982 137 T CA -0.123 61.882 62.100 -0.157 0.000 0.978 137 T CB 0.816 69.639 68.868 -0.076 0.000 0.930 137 T HN 0.578 nan 8.240 nan 0.000 0.447 138 L N 1.686 122.706 121.223 -0.337 0.000 2.235 138 L HA 1.003 5.343 4.340 0.000 0.000 0.260 138 L C 0.633 177.370 176.870 -0.223 0.000 1.025 138 L CA -1.086 53.541 54.840 -0.354 0.000 0.836 138 L CB 2.027 43.733 42.059 -0.588 0.000 1.395 138 L HN 0.798 nan 8.230 nan 0.000 0.443 139 G N -1.128 107.673 108.800 0.002 0.000 2.550 139 G HA2 0.551 4.511 3.960 0.000 0.000 0.293 139 G HA3 0.551 4.511 3.960 0.000 0.000 0.293 139 G C -2.305 172.865 174.900 0.451 0.000 1.402 139 G CA -0.346 44.922 45.100 0.279 0.000 0.784 139 G HN 0.586 nan 8.290 nan 0.000 0.482 140 c N -0.424 118.419 118.600 0.405 0.000 2.608 140 c HA 0.653 5.223 4.570 0.000 0.000 0.325 140 c C -0.648 173.534 174.090 0.154 0.000 1.147 140 c CA -0.571 55.873 56.329 0.193 0.000 1.359 140 c CB 0.789 43.283 42.510 -0.027 0.000 1.912 140 c HN 0.813 nan 8.230 nan 0.000 0.466 141 L N 4.853 126.159 121.223 0.138 0.000 2.276 141 L HA 0.668 5.008 4.340 0.000 0.000 0.286 141 L C -0.595 176.322 176.870 0.077 0.000 1.024 141 L CA 0.186 55.111 54.840 0.142 0.000 0.826 141 L CB 0.981 43.159 42.059 0.199 0.000 1.211 141 L HN 0.516 nan 8.230 nan 0.000 0.422 142 V N 5.778 125.733 119.914 0.069 0.000 2.320 142 V HA 0.414 4.534 4.120 0.000 0.000 0.265 142 V C 0.182 176.372 176.094 0.160 0.000 1.048 142 V CA -0.532 61.785 62.300 0.027 0.000 0.865 142 V CB 0.557 32.358 31.823 -0.038 0.000 1.043 142 V HN 0.731 nan 8.190 nan 0.000 0.474 143 K N 3.112 123.579 120.400 0.112 0.000 2.259 143 K HA 0.638 4.958 4.320 0.000 0.000 0.249 143 K C 0.729 177.417 176.600 0.147 0.000 0.942 143 K CA -0.014 56.367 56.287 0.156 0.000 0.816 143 K CB 1.781 34.375 32.500 0.157 0.000 1.155 143 K HN 0.859 nan 8.250 nan 0.000 0.428 144 G N 3.120 111.988 108.800 0.113 0.000 2.314 144 G HA2 -0.276 3.684 3.960 0.000 0.000 0.292 144 G HA3 -0.276 3.684 3.960 0.000 0.000 0.292 144 G C -0.691 174.282 174.900 0.120 0.000 1.059 144 G CA 1.147 46.292 45.100 0.074 0.000 0.982 144 G HN 0.631 nan 8.290 nan 0.000 0.505 145 Y N -2.275 118.063 120.300 0.064 0.000 2.675 145 Y HA 0.903 5.453 4.550 0.000 0.000 0.328 145 Y C -0.423 175.652 175.900 0.291 0.000 1.092 145 Y CA -3.047 55.062 58.100 0.015 0.000 1.190 145 Y CB 1.460 39.730 38.460 -0.316 0.000 1.350 145 Y HN 0.545 nan 8.280 nan 0.000 0.525 146 F N 1.926 122.044 119.950 0.280 0.000 2.660 146 F HA 0.511 5.038 4.527 0.000 0.000 0.320 146 F C -3.101 172.963 175.800 0.440 0.000 1.099 146 F CA -1.544 56.659 58.000 0.337 0.000 1.061 146 F CB 1.957 41.069 39.000 0.187 0.000 1.300 146 F HN 0.476 nan 8.300 nan 0.000 0.479 147 P HA 0.313 nan 4.420 nan 0.000 0.346 147 P C -1.081 176.135 177.300 -0.140 0.000 1.263 147 P CA -0.204 62.418 63.100 -0.797 0.000 0.777 147 P CB 1.404 32.469 31.700 -1.057 0.000 1.541 148 E N 0.193 120.170 120.200 -0.372 0.000 2.349 148 E HA 0.310 4.660 4.350 0.000 0.000 0.265 148 E C -1.773 174.757 176.600 -0.117 0.000 1.064 148 E CA -1.159 55.101 56.400 -0.234 0.000 0.886 148 E CB 0.232 29.710 29.700 -0.369 0.000 1.036 148 E HN 0.412 nan 8.360 nan 0.000 0.413 149 P HA 0.420 nan 4.420 nan 0.000 0.319 149 P C -0.989 176.287 177.300 -0.041 0.000 1.291 149 P CA -0.576 62.490 63.100 -0.058 0.000 0.817 149 P CB 1.389 33.048 31.700 -0.067 0.000 1.349 150 V N -4.151 115.684 119.914 -0.132 0.000 3.087 150 V HA 0.786 4.906 4.120 0.000 0.000 0.306 150 V C -0.472 175.534 176.094 -0.147 0.000 1.187 150 V CA -0.774 61.401 62.300 -0.208 0.000 0.999 150 V CB 1.120 32.627 31.823 -0.528 0.000 1.049 150 V HN 0.838 nan 8.190 nan 0.000 0.431 151 T N -0.247 114.228 114.554 -0.132 0.000 2.863 151 T HA 0.854 5.204 4.350 0.000 0.000 0.285 151 T C -0.815 173.805 174.700 -0.134 0.000 1.009 151 T CA -0.741 61.297 62.100 -0.104 0.000 0.989 151 T CB 1.711 70.532 68.868 -0.078 0.000 1.004 151 T HN 1.066 nan 8.240 nan 0.000 0.455 152 V N 2.525 122.366 119.914 -0.123 0.000 2.531 152 V HA 0.708 4.828 4.120 0.000 0.000 0.301 152 V C 0.147 176.130 176.094 -0.185 0.000 1.034 152 V CA -0.579 61.603 62.300 -0.196 0.000 0.865 152 V CB 1.724 33.443 31.823 -0.173 0.000 0.995 152 V HN 1.174 nan 8.190 nan 0.000 0.424 153 T N 2.969 117.354 114.554 -0.282 0.000 2.901 153 T HA 0.663 5.013 4.350 0.000 0.000 0.293 153 T C -1.764 172.742 174.700 -0.324 0.000 1.084 153 T CA -0.391 61.613 62.100 -0.161 0.000 1.008 153 T CB 1.675 70.492 68.868 -0.086 0.000 1.170 153 T HN 0.601 nan 8.240 nan 0.000 0.509 154 W N 1.844 123.130 121.300 -0.023 0.000 2.619 154 W HA 0.439 5.099 4.660 -0.000 0.000 0.327 154 W C 0.274 176.786 176.519 -0.012 0.000 1.027 154 W CA -0.568 56.765 57.345 -0.020 0.000 1.233 154 W CB 0.672 30.114 29.460 -0.029 0.000 1.370 154 W HN 0.686 nan 8.180 nan 0.000 0.453 155 N N 1.689 120.503 118.700 0.191 0.000 2.725 155 N HA -0.240 4.500 4.740 0.000 0.000 0.249 155 N C 0.058 175.613 175.510 0.075 0.000 1.103 155 N CA 1.751 54.877 53.050 0.126 0.000 0.707 155 N CB -1.628 36.943 38.487 0.140 0.000 1.043 155 N HN 0.478 nan 8.380 nan 0.000 0.553 156 S N -3.006 112.720 115.700 0.043 0.000 3.812 156 S HA -0.058 4.412 4.470 0.000 0.000 0.341 156 S C 1.288 175.905 174.600 0.029 0.000 1.057 156 S CA 1.467 59.679 58.200 0.020 0.000 1.015 156 S CB -1.660 61.550 63.200 0.017 0.000 0.893 156 S HN 1.691 nan 8.310 nan 0.000 0.476 157 G N -0.556 108.271 108.800 0.045 0.000 2.179 157 G HA2 -0.352 3.608 3.960 0.000 0.000 0.260 157 G HA3 -0.352 3.608 3.960 0.000 0.000 0.260 157 G C 0.784 175.712 174.900 0.047 0.000 0.977 157 G CA 0.699 45.824 45.100 0.043 0.000 0.641 157 G HN 0.953 nan 8.290 nan 0.000 0.533 158 S N -0.518 115.216 115.700 0.056 0.000 2.496 158 S HA 0.303 4.773 4.470 0.000 0.000 0.224 158 S C 0.947 175.577 174.600 0.050 0.000 0.996 158 S CA 0.340 58.568 58.200 0.047 0.000 0.927 158 S CB 0.094 63.323 63.200 0.047 0.000 0.774 158 S HN 0.436 nan 8.310 nan 0.000 0.524 159 L N 2.256 123.527 121.223 0.081 0.000 2.335 159 L HA 0.327 4.667 4.340 0.000 0.000 0.268 159 L C 0.730 177.639 176.870 0.066 0.000 1.037 159 L CA -0.285 54.593 54.840 0.062 0.000 0.895 159 L CB 1.127 43.245 42.059 0.097 0.000 1.266 159 L HN 0.241 nan 8.230 nan 0.000 0.439 160 S N -1.661 114.048 115.700 0.014 0.000 2.741 160 S HA -0.029 4.441 4.470 0.000 0.000 0.245 160 S C 1.655 176.221 174.600 -0.057 0.000 1.083 160 S CA 0.279 58.479 58.200 0.001 0.000 0.873 160 S CB 0.357 63.560 63.200 0.005 0.000 0.814 160 S HN 0.433 nan 8.310 nan 0.000 0.476 161 S N 2.175 117.838 115.700 -0.062 0.000 2.380 161 S HA -0.007 4.463 4.470 0.000 0.000 0.229 161 S C 1.596 176.113 174.600 -0.138 0.000 1.043 161 S CA 1.548 59.697 58.200 -0.084 0.000 1.038 161 S CB -0.800 62.364 63.200 -0.061 0.000 0.872 161 S HN 0.810 nan 8.310 nan 0.000 0.456 162 G N 0.937 109.635 108.800 -0.170 0.000 4.044 162 G HA2 0.479 4.439 3.960 0.000 0.000 0.297 162 G HA3 0.479 4.439 3.960 0.000 0.000 0.297 162 G C -0.278 174.429 174.900 -0.322 0.000 1.101 162 G CA -0.295 44.667 45.100 -0.230 0.000 0.884 162 G HN 0.259 nan 8.290 nan 0.000 0.538 163 V N 0.439 120.162 119.914 -0.319 0.000 2.481 163 V HA 0.448 4.568 4.120 0.000 0.000 0.286 163 V C -0.625 175.249 176.094 -0.367 0.000 1.042 163 V CA -0.666 61.472 62.300 -0.270 0.000 0.928 163 V CB 1.184 32.971 31.823 -0.060 0.000 0.986 163 V HN 0.457 nan 8.190 nan 0.000 0.462 164 H N 1.170 120.187 119.070 -0.089 0.000 3.078 164 H HA 0.418 4.974 4.556 0.000 0.000 0.319 164 H C -0.480 174.684 175.328 -0.273 0.000 0.995 164 H CA -0.364 55.534 56.048 -0.249 0.000 1.417 164 H CB 1.372 30.932 29.762 -0.336 0.000 1.598 164 H HN 0.634 nan 8.280 nan 0.000 0.515 165 T N 4.369 118.853 114.554 -0.117 0.000 2.743 165 T HA 0.247 4.597 4.350 0.000 0.000 0.292 165 T C -0.108 174.500 174.700 -0.153 0.000 0.972 165 T CA -0.560 61.539 62.100 -0.002 0.000 0.967 165 T CB 0.094 69.003 68.868 0.068 0.000 0.926 165 T HN 0.195 nan 8.240 nan 0.000 0.459 166 F N 3.365 123.383 119.950 0.114 0.000 2.382 166 F HA 0.392 4.919 4.527 0.000 0.000 0.331 166 F C -1.677 174.175 175.800 0.087 0.000 1.121 166 F CA -2.492 55.562 58.000 0.090 0.000 1.183 166 F CB -0.199 38.848 39.000 0.078 0.000 1.207 166 F HN 0.331 nan 8.300 nan 0.000 0.555 167 P HA 0.121 nan 4.420 nan 0.000 0.266 167 P C -0.891 176.530 177.300 0.201 0.000 1.195 167 P CA -0.065 63.137 63.100 0.171 0.000 0.768 167 P CB 0.473 32.261 31.700 0.147 0.000 0.838 168 A N 2.794 125.726 122.820 0.186 0.000 2.351 168 A HA 0.447 4.767 4.320 0.000 0.000 0.257 168 A C -0.291 177.442 177.584 0.247 0.000 1.087 168 A CA -0.256 51.921 52.037 0.234 0.000 0.798 168 A CB 0.378 19.520 19.000 0.236 0.000 1.033 168 A HN 0.452 nan 8.150 nan 0.000 0.488 169 V N 3.594 123.645 119.914 0.228 0.000 2.540 169 V HA 0.665 4.785 4.120 0.000 0.000 0.302 169 V C -0.890 175.253 176.094 0.082 0.000 1.035 169 V CA -0.738 61.653 62.300 0.152 0.000 0.873 169 V CB 1.350 33.227 31.823 0.090 0.000 0.992 169 V HN 1.024 nan 8.190 nan 0.000 0.428 170 L N 6.453 127.653 121.223 -0.039 0.000 2.322 170 L HA 0.790 5.130 4.340 0.000 0.000 0.279 170 L C -0.648 176.105 176.870 -0.195 0.000 1.036 170 L CA 0.444 55.088 54.840 -0.328 0.000 0.807 170 L CB 1.608 43.292 42.059 -0.627 0.000 1.226 170 L HN 0.771 nan 8.230 nan 0.000 0.433 171 Q N 2.904 122.581 119.800 -0.206 0.000 2.352 171 Q HA 0.298 4.638 4.340 0.000 0.000 0.270 171 Q C -0.431 175.483 176.000 -0.145 0.000 1.006 171 Q CA -0.378 55.346 55.803 -0.132 0.000 0.880 171 Q CB 1.952 30.643 28.738 -0.078 0.000 1.392 171 Q HN 0.776 nan 8.270 nan 0.000 0.401 172 S N 1.960 117.584 115.700 -0.126 0.000 3.614 172 S HA -0.177 4.293 4.470 0.000 0.000 0.360 172 S C -0.076 174.415 174.600 -0.182 0.000 1.023 172 S CA 1.201 59.325 58.200 -0.127 0.000 1.114 172 S CB -1.006 62.139 63.200 -0.092 0.000 0.907 172 S HN 0.791 nan 8.310 nan 0.000 0.470 173 D N -1.390 118.864 120.400 -0.242 0.000 3.059 173 D HA -0.199 4.441 4.640 0.000 0.000 0.220 173 D C -0.120 175.964 176.300 -0.360 0.000 1.169 173 D CA 1.504 55.276 54.000 -0.379 0.000 0.902 173 D CB -1.073 39.451 40.800 -0.460 0.000 1.116 173 D HN 0.625 nan 8.370 nan 0.000 0.417 174 L N -0.412 120.660 121.223 -0.251 0.000 2.370 174 L HA 0.497 4.837 4.340 0.000 0.000 0.266 174 L C -0.191 176.509 176.870 -0.282 0.000 1.002 174 L CA -0.999 53.752 54.840 -0.149 0.000 0.818 174 L CB 1.607 43.616 42.059 -0.084 0.000 1.325 174 L HN -0.205 nan 8.230 nan 0.000 0.418 175 Y N -0.105 119.982 120.300 -0.354 0.000 2.496 175 Y HA 0.626 5.176 4.550 0.000 0.000 0.331 175 Y C 0.097 175.759 175.900 -0.395 0.000 1.140 175 Y CA -0.510 57.291 58.100 -0.499 0.000 1.166 175 Y CB 2.367 40.243 38.460 -0.973 0.000 1.249 175 Y HN 0.363 nan 8.280 nan 0.000 0.479 176 T N 3.931 118.533 114.554 0.080 0.000 2.971 176 T HA 0.605 4.955 4.350 0.000 0.000 0.304 176 T C -1.484 173.357 174.700 0.235 0.000 1.038 176 T CA -0.696 61.508 62.100 0.173 0.000 1.007 176 T CB 1.129 70.062 68.868 0.108 0.000 1.055 176 T HN 0.487 nan 8.240 nan 0.000 0.451 177 L N -0.055 121.332 121.223 0.274 0.000 2.341 177 L HA 1.045 5.385 4.340 0.000 0.000 0.254 177 L C -0.773 176.218 176.870 0.202 0.000 1.040 177 L CA -0.809 54.174 54.840 0.239 0.000 0.837 177 L CB 1.668 43.878 42.059 0.252 0.000 1.425 177 L HN 0.533 nan 8.230 nan 0.000 0.414 178 S N -0.131 115.714 115.700 0.242 0.000 2.570 178 S HA 0.844 5.314 4.470 0.000 0.000 0.286 178 S C -0.949 173.898 174.600 0.411 0.000 1.099 178 S CA -0.664 57.685 58.200 0.250 0.000 0.913 178 S CB 1.605 64.877 63.200 0.121 0.000 1.085 178 S HN 0.895 nan 8.310 nan 0.000 0.480 179 S N 1.474 117.412 115.700 0.398 0.000 2.571 179 S HA 0.728 5.198 4.470 0.000 0.000 0.284 179 S C -0.824 174.086 174.600 0.516 0.000 1.128 179 S CA -0.549 57.944 58.200 0.488 0.000 0.970 179 S CB 1.029 64.497 63.200 0.446 0.000 1.039 179 S HN 0.894 nan 8.310 nan 0.000 0.485 180 S N 3.060 118.997 115.700 0.394 0.000 2.532 180 S HA 0.868 5.338 4.470 0.000 0.000 0.301 180 S C -0.861 173.613 174.600 -0.209 0.000 1.083 180 S CA -0.678 57.599 58.200 0.128 0.000 1.025 180 S CB 1.608 64.947 63.200 0.231 0.000 1.056 180 S HN 1.039 nan 8.310 nan 0.000 0.494 181 V N 1.748 121.329 119.914 -0.555 0.000 2.841 181 V HA 0.761 4.881 4.120 0.000 0.000 0.310 181 V C -1.122 174.702 176.094 -0.450 0.000 1.090 181 V CA -0.140 61.731 62.300 -0.715 0.000 0.930 181 V CB 2.363 33.329 31.823 -1.428 0.000 1.014 181 V HN 1.134 nan 8.190 nan 0.000 0.425 182 T N 5.782 120.152 114.554 -0.307 0.000 2.809 182 T HA 0.684 5.034 4.350 0.000 0.000 0.284 182 T C -0.616 173.984 174.700 -0.167 0.000 0.992 182 T CA -0.258 61.723 62.100 -0.198 0.000 0.957 182 T CB 1.277 70.081 68.868 -0.107 0.000 0.942 182 T HN 1.139 nan 8.240 nan 0.000 0.439 183 V N 1.661 121.493 119.914 -0.136 0.000 3.102 183 V HA 0.845 4.965 4.120 0.000 0.000 0.312 183 V C -3.113 172.973 176.094 -0.013 0.000 1.135 183 V CA -3.417 58.840 62.300 -0.071 0.000 1.022 183 V CB 1.763 33.552 31.823 -0.057 0.000 1.056 183 V HN 0.461 nan 8.190 nan 0.000 0.436 184 P HA 0.268 nan 4.420 nan 0.000 0.268 184 P C 0.736 178.078 177.300 0.070 0.000 1.205 184 P CA 0.245 63.363 63.100 0.031 0.000 0.771 184 P CB 0.907 32.624 31.700 0.028 0.000 0.858 185 S N 1.193 116.938 115.700 0.075 0.000 2.440 185 S HA -0.138 4.332 4.470 0.000 0.000 0.238 185 S C 1.681 176.341 174.600 0.099 0.000 1.010 185 S CA 1.728 59.996 58.200 0.114 0.000 0.972 185 S CB -0.738 62.515 63.200 0.088 0.000 0.774 185 S HN 0.635 nan 8.310 nan 0.000 0.501 186 S N 1.021 116.761 115.700 0.066 0.000 2.481 186 S HA -0.077 4.394 4.470 0.000 0.000 0.231 186 S C 1.834 176.468 174.600 0.056 0.000 0.996 186 S CA 1.145 59.373 58.200 0.046 0.000 0.942 186 S CB -0.686 62.533 63.200 0.031 0.000 0.768 186 S HN 0.727 nan 8.310 nan 0.000 0.520 187 T N -3.791 110.818 114.554 0.091 0.000 3.037 187 T HA 0.190 4.540 4.350 0.000 0.000 0.252 187 T C -0.115 174.695 174.700 0.184 0.000 1.073 187 T CA -0.396 61.769 62.100 0.108 0.000 1.091 187 T CB -0.276 68.649 68.868 0.094 0.000 0.935 187 T HN 0.576 nan 8.240 nan 0.000 0.488 188 W N 1.633 122.934 121.300 0.002 0.000 2.883 188 W HA 0.556 5.216 4.660 0.000 0.000 0.335 188 W C -2.776 173.748 176.519 0.009 0.000 1.083 188 W CA -2.370 54.980 57.345 0.009 0.000 1.233 188 W CB 2.058 31.522 29.460 0.006 0.000 1.412 188 W HN -0.182 nan 8.180 nan 0.000 0.490 189 P HA -0.126 nan 4.420 nan 0.000 0.237 189 P C 1.808 178.908 177.300 -0.333 0.000 1.178 189 P CA 1.435 63.953 63.100 -0.969 0.000 0.766 189 P CB 0.314 31.438 31.700 -0.959 0.000 0.876 190 S N -0.398 115.199 115.700 -0.172 0.000 2.408 190 S HA -0.240 4.230 4.470 0.000 0.000 0.241 190 S C 0.689 175.274 174.600 -0.026 0.000 1.080 190 S CA 1.558 59.716 58.200 -0.070 0.000 1.109 190 S CB -0.411 62.778 63.200 -0.020 0.000 0.966 190 S HN 0.232 nan 8.310 nan 0.000 0.449 191 E N -0.209 120.007 120.200 0.026 0.000 2.299 191 E HA 0.449 4.799 4.350 0.000 0.000 0.265 191 E C -0.850 175.838 176.600 0.146 0.000 0.911 191 E CA -0.594 55.850 56.400 0.073 0.000 0.789 191 E CB 1.883 31.636 29.700 0.089 0.000 1.246 191 E HN 0.195 nan 8.360 nan 0.000 0.427 192 T N 0.386 115.029 114.554 0.148 0.000 2.869 192 T HA 0.347 4.697 4.350 0.000 0.000 0.295 192 T C -0.276 174.583 174.700 0.264 0.000 0.987 192 T CA -0.652 61.579 62.100 0.218 0.000 1.109 192 T CB 0.586 69.542 68.868 0.147 0.000 0.932 192 T HN 0.089 nan 8.240 nan 0.000 0.518 193 V N 3.720 123.848 119.914 0.357 0.000 2.378 193 V HA 0.472 4.592 4.120 0.000 0.000 0.288 193 V C 0.058 176.331 176.094 0.299 0.000 1.016 193 V CA -0.628 61.839 62.300 0.277 0.000 0.840 193 V CB 1.669 33.562 31.823 0.116 0.000 0.994 193 V HN 1.059 nan 8.190 nan 0.000 0.431 194 T N 3.899 118.618 114.554 0.275 0.000 2.824 194 T HA 0.378 4.728 4.350 0.000 0.000 0.282 194 T C -0.197 174.519 174.700 0.027 0.000 0.993 194 T CA -0.414 61.781 62.100 0.159 0.000 0.967 194 T CB 1.193 70.109 68.868 0.080 0.000 0.960 194 T HN 0.925 nan 8.240 nan 0.000 0.441 195 c N 3.500 121.914 118.600 -0.310 0.000 2.350 195 c HA 0.660 5.230 4.570 0.000 0.000 0.348 195 c C -0.026 173.777 174.090 -0.478 0.000 1.260 195 c CA -1.127 54.663 56.329 -0.898 0.000 1.966 195 c CB -0.351 41.173 42.510 -1.643 0.000 2.380 195 c HN 0.752 nan 8.230 nan 0.000 0.535 196 N N 3.128 121.569 118.700 -0.432 0.000 2.501 196 N HA 0.434 5.174 4.740 0.000 0.000 0.245 196 N C -0.816 174.538 175.510 -0.261 0.000 0.974 196 N CA -0.168 52.729 53.050 -0.255 0.000 0.941 196 N CB 1.871 40.259 38.487 -0.165 0.000 1.122 196 N HN 0.653 nan 8.380 nan 0.000 0.507 197 V N 1.001 120.780 119.914 -0.224 0.000 2.532 197 V HA 0.802 4.922 4.120 0.000 0.000 0.295 197 V C 0.099 176.105 176.094 -0.148 0.000 1.041 197 V CA -0.764 61.414 62.300 -0.205 0.000 0.926 197 V CB 1.477 33.170 31.823 -0.217 0.000 0.992 197 V HN 0.739 nan 8.190 nan 0.000 0.457 198 A N 2.533 125.272 122.820 -0.136 0.000 2.427 198 A HA 0.650 4.970 4.320 0.000 0.000 0.298 198 A C -0.822 176.730 177.584 -0.053 0.000 1.036 198 A CA -0.465 51.519 52.037 -0.088 0.000 0.701 198 A CB 1.077 20.029 19.000 -0.080 0.000 1.250 198 A HN 0.987 nan 8.150 nan 0.000 0.412 199 H N 5.389 124.366 119.070 -0.156 0.000 2.423 199 H HA 0.249 4.805 4.556 0.000 0.000 0.237 199 H C -1.955 173.315 175.328 -0.097 0.000 1.391 199 H CA -1.915 54.038 56.048 -0.158 0.000 1.453 199 H CB 1.349 31.010 29.762 -0.168 0.000 1.484 199 H HN 0.504 nan 8.280 nan 0.000 0.505 200 P HA -0.198 nan 4.420 nan 0.000 0.217 200 P C 1.372 178.520 177.300 -0.253 0.000 1.148 200 P CA 1.343 64.337 63.100 -0.175 0.000 0.834 200 P CB 0.203 31.824 31.700 -0.132 0.000 0.783 201 A N 0.559 123.103 122.820 -0.461 0.000 2.076 201 A HA -0.116 4.204 4.320 0.000 0.000 0.220 201 A C 1.930 179.343 177.584 -0.286 0.000 1.160 201 A CA 2.022 53.810 52.037 -0.416 0.000 0.653 201 A CB -1.016 17.649 19.000 -0.558 0.000 0.801 201 A HN 0.443 nan 8.150 nan 0.000 0.455 202 S N -2.693 112.843 115.700 -0.273 0.000 2.843 202 S HA 0.353 4.823 4.470 0.000 0.000 0.249 202 S C 0.372 174.954 174.600 -0.029 0.000 1.047 202 S CA 0.551 58.718 58.200 -0.056 0.000 1.042 202 S CB -0.274 62.986 63.200 0.101 0.000 0.936 202 S HN 0.666 nan 8.310 nan 0.000 0.531 203 S N 0.919 116.579 115.700 -0.067 0.000 3.521 203 S HA -0.161 4.309 4.470 0.000 0.000 0.362 203 S C 0.234 174.822 174.600 -0.021 0.000 1.044 203 S CA 1.301 59.475 58.200 -0.044 0.000 1.091 203 S CB -2.165 61.016 63.200 -0.032 0.000 0.908 203 S HN 0.961 nan 8.310 nan 0.000 0.473 204 T N 0.826 115.376 114.554 -0.006 0.000 2.797 204 T HA 0.564 4.914 4.350 0.000 0.000 0.279 204 T C -0.719 173.975 174.700 -0.011 0.000 0.991 204 T CA -0.552 61.552 62.100 0.007 0.000 0.979 204 T CB 0.781 69.673 68.868 0.039 0.000 0.943 204 T HN 0.260 nan 8.240 nan 0.000 0.444 205 K N 3.363 123.746 120.400 -0.028 0.000 2.378 205 K HA 0.704 5.024 4.320 0.000 0.000 0.252 205 K C -1.519 175.048 176.600 -0.055 0.000 0.931 205 K CA -0.926 55.333 56.287 -0.048 0.000 0.794 205 K CB 2.459 34.932 32.500 -0.045 0.000 1.181 205 K HN 0.423 nan 8.250 nan 0.000 0.425 206 V N 2.359 122.226 119.914 -0.078 0.000 2.577 206 V HA 0.227 4.347 4.120 0.000 0.000 0.303 206 V C -1.165 174.870 176.094 -0.098 0.000 1.042 206 V CA -0.990 61.261 62.300 -0.082 0.000 0.872 206 V CB 1.975 33.739 31.823 -0.098 0.000 0.998 206 V HN 0.689 nan 8.190 nan 0.000 0.423 207 D N 3.569 123.926 120.400 -0.073 0.000 2.280 207 D HA 0.518 5.158 4.640 0.000 0.000 0.236 207 D C -0.313 175.955 176.300 -0.054 0.000 1.082 207 D CA -0.404 53.552 54.000 -0.072 0.000 0.834 207 D CB 1.931 42.706 40.800 -0.041 0.000 1.100 207 D HN 0.408 nan 8.370 nan 0.000 0.486 208 K N 2.254 122.610 120.400 -0.072 0.000 2.483 208 K HA 0.335 4.655 4.320 0.000 0.000 0.256 208 K C -0.949 175.664 176.600 0.021 0.000 0.961 208 K CA -0.742 55.529 56.287 -0.027 0.000 0.873 208 K CB 0.594 33.066 32.500 -0.048 0.000 1.107 208 K HN -0.104 nan 8.250 nan 0.000 0.432 209 K N 3.609 124.052 120.400 0.072 0.000 2.249 209 K HA 0.342 4.662 4.320 0.000 0.000 0.280 209 K C -0.172 176.542 176.600 0.190 0.000 1.033 209 K CA -0.348 56.020 56.287 0.135 0.000 0.946 209 K CB 0.583 33.159 32.500 0.127 0.000 1.005 209 K HN 0.498 nan 8.250 nan 0.000 0.469 210 I N 4.385 125.119 120.570 0.274 0.000 2.304 210 I HA 0.221 4.391 4.170 0.000 0.000 0.291 210 I C -0.195 176.267 176.117 0.576 0.000 1.018 210 I CA -0.708 60.787 61.300 0.324 0.000 1.260 210 I CB 0.332 38.425 38.000 0.156 0.000 1.390 210 I HN 0.289 nan 8.210 nan 0.000 0.475 211 V N 5.221 125.405 119.914 0.451 0.000 2.841 211 V HA 0.739 4.859 4.120 0.000 0.000 0.310 211 V C -2.507 173.783 176.094 0.325 0.000 1.090 211 V CA -1.521 60.999 62.300 0.367 0.000 0.930 211 V CB 1.453 33.378 31.823 0.169 0.000 1.014 211 V HN 0.548 nan 8.190 nan 0.000 0.425 212 P HA 0.000 nan 4.420 nan 0.000 0.216 212 P CA 0.000 63.194 63.100 0.156 0.000 0.800 212 P CB 0.000 31.709 31.700 0.015 0.000 0.726