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 3mpe_1_A DATA FIRST_RESID 0 DATA SEQUENCE ILPDSVDWRE KGCVTEVKYQ GScGASWAFS AVGALEAQLK LKTGKLVSLS DATA SEQUENCE AQNLVDcSTE KYGNKGcNGG FMTTAFQYII DNKGIDSDAS YPYKAMDQKc DATA SEQUENCE QYDSKYRAAT CSKYTELPYG REDVLKEAVA NKGPVSVGVD ARHPSFFLYR DATA SEQUENCE SGVYYEPScT QNVNHGVLVV GYGDLNGKEY WLVKNSWGHN FGEEGYIRMA DATA SEQUENCE RNKGNHcGIA SFPSYPEI 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 0 I HA 0.000 nan 4.170 nan 0.000 0.288 0 I C 0.000 176.132 176.117 0.025 0.000 1.063 0 I CA 0.000 61.309 61.300 0.015 0.000 1.566 0 I CB 0.000 38.005 38.000 0.008 0.000 1.214 1 L N 5.352 126.596 121.223 0.035 0.000 2.375 1 L HA 0.839 5.180 4.340 0.000 0.000 0.271 1 L C -1.752 175.161 176.870 0.072 0.000 1.107 1 L CA -2.112 52.769 54.840 0.069 0.000 0.806 1 L CB 0.454 42.562 42.059 0.082 0.000 1.146 1 L HN 0.706 nan 8.230 nan 0.000 0.447 2 P HA 0.089 nan 4.420 nan 0.000 0.267 2 P C -0.009 177.349 177.300 0.098 0.000 1.200 2 P CA -0.188 62.929 63.100 0.028 0.000 0.772 2 P CB 0.628 32.290 31.700 -0.064 0.000 0.855 3 D N -0.450 119.968 120.400 0.029 0.000 2.178 3 D HA -0.036 4.604 4.640 0.000 0.000 0.202 3 D C 0.098 176.420 176.300 0.037 0.000 0.974 3 D CA 1.477 55.502 54.000 0.043 0.000 0.841 3 D CB 0.120 40.910 40.800 -0.018 0.000 0.953 3 D HN 0.239 nan 8.370 nan 0.000 0.478 4 S N -1.039 114.575 115.700 -0.143 0.000 2.549 4 S HA 0.612 5.082 4.470 0.000 0.000 0.280 4 S C -0.683 173.565 174.600 -0.586 0.000 1.109 4 S CA -0.935 57.045 58.200 -0.366 0.000 0.905 4 S CB 2.850 65.917 63.200 -0.222 0.000 1.081 4 S HN 0.030 nan 8.310 nan 0.000 0.477 5 V N -0.425 118.965 119.914 -0.874 0.000 3.007 5 V HA 0.890 5.010 4.120 0.000 0.000 0.311 5 V C -1.921 173.905 176.094 -0.448 0.000 1.120 5 V CA -0.651 61.234 62.300 -0.692 0.000 0.980 5 V CB 2.318 33.663 31.823 -0.797 0.000 1.033 5 V HN 0.827 nan 8.190 nan 0.000 0.429 6 D N 2.554 122.719 120.400 -0.391 0.000 2.319 6 D HA 0.306 4.947 4.640 0.000 0.000 0.237 6 D C -0.096 176.099 176.300 -0.176 0.000 1.353 6 D CA -0.300 53.587 54.000 -0.189 0.000 0.992 6 D CB 1.093 41.820 40.800 -0.121 0.000 1.368 6 D HN 0.730 nan 8.370 nan 0.000 0.564 7 W N 2.413 123.711 121.300 -0.003 0.000 2.525 7 W HA 0.008 4.668 4.660 0.001 0.000 0.259 7 W C 2.150 178.682 176.519 0.023 0.000 1.253 7 W CA 0.077 57.432 57.345 0.016 0.000 1.262 7 W CB 0.261 29.747 29.460 0.044 0.000 1.122 7 W HN 0.280 nan 8.180 nan 0.000 0.607 8 R N 0.344 120.963 120.500 0.199 0.000 2.092 8 R HA -0.138 4.202 4.340 0.000 0.000 0.231 8 R C 1.627 177.971 176.300 0.075 0.000 1.119 8 R CA 1.494 57.668 56.100 0.124 0.000 0.970 8 R CB -0.493 29.824 30.300 0.029 0.000 0.864 8 R HN 0.310 nan 8.270 nan 0.000 0.440 9 E N 0.441 120.655 120.200 0.024 0.000 2.338 9 E HA -0.147 4.203 4.350 0.000 0.000 0.197 9 E C 1.093 177.705 176.600 0.021 0.000 1.007 9 E CA 0.822 57.219 56.400 -0.004 0.000 0.849 9 E CB 0.166 29.832 29.700 -0.057 0.000 0.774 9 E HN 0.027 nan 8.360 nan 0.000 0.506 10 K N -0.665 119.781 120.400 0.077 0.000 2.387 10 K HA 0.128 4.448 4.320 0.000 0.000 0.198 10 K C 0.611 177.312 176.600 0.167 0.000 1.022 10 K CA 0.443 56.810 56.287 0.134 0.000 1.128 10 K CB 0.811 33.455 32.500 0.240 0.000 0.853 10 K HN 0.167 nan 8.250 nan 0.000 0.523 11 G N -0.097 108.785 108.800 0.137 0.000 2.179 11 G HA2 -0.302 3.659 3.960 0.000 0.000 0.257 11 G HA3 -0.302 3.659 3.960 0.000 0.000 0.257 11 G C 0.765 175.743 174.900 0.130 0.000 1.010 11 G CA 0.539 45.709 45.100 0.117 0.000 0.736 11 G HN 0.404 nan 8.290 nan 0.000 0.513 12 C N -0.238 119.168 119.300 0.178 0.000 2.906 12 C HA 0.530 4.990 4.460 0.000 0.000 0.274 12 C C 1.037 176.091 174.990 0.107 0.000 1.257 12 C CA 0.022 59.116 59.018 0.127 0.000 1.695 12 C CB -0.427 27.390 27.740 0.129 0.000 1.958 12 C HN 0.406 nan 8.230 nan 0.000 0.619 13 V N 1.746 121.748 119.914 0.147 0.000 2.487 13 V HA 0.415 4.535 4.120 0.000 0.000 0.298 13 V C 0.536 176.718 176.094 0.146 0.000 1.028 13 V CA -0.282 62.114 62.300 0.159 0.000 0.860 13 V CB 1.706 33.669 31.823 0.234 0.000 0.991 13 V HN 0.447 nan 8.190 nan 0.000 0.427 14 T N 1.338 115.967 114.554 0.124 0.000 2.754 14 T HA 0.382 4.732 4.350 0.000 0.000 0.286 14 T C 0.246 175.035 174.700 0.147 0.000 0.997 14 T CA -0.629 61.541 62.100 0.116 0.000 0.982 14 T CB 0.703 69.625 68.868 0.090 0.000 1.027 14 T HN 0.861 nan 8.240 nan 0.000 0.529 15 E N 0.336 120.623 120.200 0.145 0.000 2.436 15 E HA 0.219 4.570 4.350 0.000 0.000 0.262 15 E C -0.490 176.201 176.600 0.150 0.000 1.063 15 E CA -0.884 55.633 56.400 0.195 0.000 0.944 15 E CB 0.289 30.114 29.700 0.209 0.000 0.950 15 E HN 0.402 nan 8.360 nan 0.000 0.444 16 V N 2.727 122.758 119.914 0.195 0.000 2.655 16 V HA 0.014 4.134 4.120 0.000 0.000 0.300 16 V C 0.542 176.532 176.094 -0.172 0.000 1.044 16 V CA 0.098 62.384 62.300 -0.024 0.000 1.095 16 V CB 0.614 32.437 31.823 -0.000 0.000 0.952 16 V HN 0.598 nan 8.190 nan 0.000 0.485 17 K N 3.210 123.461 120.400 -0.249 0.000 2.168 17 K HA 0.476 4.796 4.320 0.000 0.000 0.239 17 K C -0.966 175.401 176.600 -0.389 0.000 0.999 17 K CA -0.758 55.331 56.287 -0.330 0.000 0.900 17 K CB 1.513 33.760 32.500 -0.421 0.000 1.111 17 K HN 0.590 nan 8.250 nan 0.000 0.452 18 Y N 1.942 121.950 120.300 -0.486 0.000 2.349 18 Y HA 0.085 4.635 4.550 -0.000 0.000 0.324 18 Y C 1.127 176.850 175.900 -0.294 0.000 1.005 18 Y CA -0.502 57.409 58.100 -0.316 0.000 1.240 18 Y CB 1.020 39.397 38.460 -0.138 0.000 1.117 18 Y HN 0.619 nan 8.280 nan 0.000 0.463 19 Q N 4.312 123.686 119.800 -0.711 0.000 2.369 19 Q HA 0.234 4.574 4.340 0.000 0.000 0.206 19 Q C 1.218 177.107 176.000 -0.185 0.000 0.963 19 Q CA 0.835 56.427 55.803 -0.352 0.000 0.894 19 Q CB 0.128 28.764 28.738 -0.169 0.000 0.965 19 Q HN 0.937 nan 8.270 nan 0.000 0.475 20 G N 1.298 109.540 108.800 -0.931 0.000 2.574 20 G HA2 -0.357 3.604 3.960 0.000 0.000 0.286 20 G HA3 -0.357 3.604 3.960 0.000 0.000 0.286 20 G C 0.329 175.066 174.900 -0.273 0.000 1.212 20 G CA 0.323 44.981 45.100 -0.736 0.000 0.979 20 G HN 0.394 nan 8.290 nan 0.000 0.557 21 S N -0.426 115.201 115.700 -0.123 0.000 2.660 21 S HA 0.328 4.798 4.470 0.000 0.000 0.227 21 S C 0.502 175.090 174.600 -0.020 0.000 0.948 21 S CA 0.556 58.714 58.200 -0.071 0.000 0.948 21 S CB -0.278 62.889 63.200 -0.056 0.000 0.779 21 S HN 1.063 nan 8.310 nan 0.000 0.487 22 c N 2.156 120.771 118.600 0.026 0.000 2.281 22 c HA 0.715 5.286 4.570 0.000 0.000 0.325 22 c C 1.218 175.390 174.090 0.137 0.000 1.282 22 c CA -0.818 55.557 56.329 0.077 0.000 1.640 22 c CB -0.466 42.093 42.510 0.083 0.000 2.288 22 c HN 0.489 nan 8.230 nan 0.000 0.507 23 G N 4.693 113.571 108.800 0.129 0.000 3.102 23 G HA2 0.450 4.411 3.960 0.000 0.000 0.264 23 G HA3 0.450 4.411 3.960 0.000 0.000 0.264 23 G C 0.605 175.645 174.900 0.233 0.000 0.788 23 G CA 0.408 45.612 45.100 0.173 0.000 2.029 23 G HN 1.385 nan 8.290 nan 0.000 0.608 24 A N 1.191 124.110 122.820 0.164 0.000 2.701 24 A HA 0.435 4.755 4.320 0.000 0.000 0.297 24 A C 2.034 179.495 177.584 -0.206 0.000 1.197 24 A CA 0.526 52.493 52.037 -0.116 0.000 0.963 24 A CB -0.080 18.826 19.000 -0.157 0.000 1.175 24 A HN 0.725 nan 8.150 nan 0.000 0.531 25 S N 0.400 116.096 115.700 -0.008 0.000 2.383 25 S HA -0.224 4.246 4.470 0.000 0.000 0.229 25 S C 1.912 176.397 174.600 -0.192 0.000 1.030 25 S CA 1.317 59.434 58.200 -0.137 0.000 1.002 25 S CB -0.919 62.044 63.200 -0.394 0.000 0.829 25 S HN 0.934 nan 8.310 nan 0.000 0.467 26 W N 2.458 123.640 121.300 -0.196 0.000 2.338 26 W HA 0.042 4.703 4.660 0.001 0.000 0.304 26 W C 2.215 178.581 176.519 -0.253 0.000 1.212 26 W CA 0.889 58.094 57.345 -0.232 0.000 1.264 26 W CB -1.421 27.890 29.460 -0.248 0.000 1.142 26 W HN 0.441 nan 8.180 nan 0.000 0.512 27 A N 0.876 122.908 122.820 -1.315 0.000 1.898 27 A HA -0.072 4.249 4.320 0.000 0.000 0.216 27 A C 1.950 179.063 177.584 -0.784 0.000 1.181 27 A CA 1.517 52.768 52.037 -1.310 0.000 0.620 27 A CB -1.433 16.560 19.000 -1.679 0.000 0.819 27 A HN 0.241 nan 8.150 nan 0.000 0.442 28 F N -0.088 119.529 119.950 -0.554 0.000 2.186 28 F HA -0.124 4.404 4.527 0.001 0.000 0.299 28 F C 2.972 178.599 175.800 -0.289 0.000 1.090 28 F CA 1.429 59.189 58.000 -0.400 0.000 1.307 28 F CB -0.240 38.515 39.000 -0.408 0.000 1.019 28 F HN 0.270 nan 8.300 nan 0.000 0.489 29 S N 0.019 115.653 115.700 -0.110 0.000 2.368 29 S HA -0.198 4.272 4.470 0.000 0.000 0.225 29 S C 2.270 176.834 174.600 -0.060 0.000 1.030 29 S CA 1.222 59.369 58.200 -0.087 0.000 0.999 29 S CB -0.502 62.634 63.200 -0.106 0.000 0.844 29 S HN 0.301 nan 8.310 nan 0.000 0.459 30 A N 1.249 123.964 122.820 -0.174 0.000 1.873 30 A HA -0.005 4.315 4.320 0.000 0.000 0.215 30 A C 2.457 180.053 177.584 0.021 0.000 1.186 30 A CA 1.904 53.810 52.037 -0.218 0.000 0.616 30 A CB -1.232 17.444 19.000 -0.540 0.000 0.823 30 A HN 0.957 nan 8.150 nan 0.000 0.442 31 V N -1.718 118.141 119.914 -0.091 0.000 2.515 31 V HA -0.005 4.116 4.120 0.000 0.000 0.250 31 V C 2.314 178.419 176.094 0.018 0.000 1.058 31 V CA 1.950 64.225 62.300 -0.041 0.000 1.064 31 V CB -1.732 30.009 31.823 -0.137 0.000 0.675 31 V HN 0.399 nan 8.190 nan 0.000 0.461 32 G N 0.186 108.996 108.800 0.018 0.000 2.418 32 G HA2 -0.150 3.810 3.960 0.000 0.000 0.217 32 G HA3 -0.150 3.810 3.960 0.000 0.000 0.217 32 G C 1.736 176.669 174.900 0.055 0.000 1.158 32 G CA 1.308 46.432 45.100 0.040 0.000 0.771 32 G HN 0.881 nan 8.290 nan 0.000 0.545 33 A N 0.215 123.094 122.820 0.098 0.000 1.898 33 A HA 0.106 4.427 4.320 0.000 0.000 0.216 33 A C 2.332 179.951 177.584 0.058 0.000 1.181 33 A CA 1.572 53.670 52.037 0.101 0.000 0.620 33 A CB -0.407 18.734 19.000 0.235 0.000 0.819 33 A HN 0.392 nan 8.150 nan 0.000 0.442 34 L N 0.017 121.306 121.223 0.111 0.000 2.156 34 L HA -0.061 4.279 4.340 0.000 0.000 0.208 34 L C 2.081 178.965 176.870 0.023 0.000 1.095 34 L CA 1.960 56.837 54.840 0.061 0.000 0.770 34 L CB -0.557 41.571 42.059 0.115 0.000 0.914 34 L HN 0.501 nan 8.230 nan 0.000 0.439 35 E N -0.616 119.600 120.200 0.027 0.000 2.118 35 E HA -0.230 4.120 4.350 0.000 0.000 0.195 35 E C 2.202 178.798 176.600 -0.007 0.000 0.992 35 E CA 1.217 57.628 56.400 0.019 0.000 0.804 35 E CB -0.259 29.461 29.700 0.032 0.000 0.741 35 E HN 0.637 nan 8.360 nan 0.000 0.458 36 A N 1.004 123.798 122.820 -0.043 0.000 1.898 36 A HA -0.205 4.116 4.320 0.000 0.000 0.216 36 A C 2.095 179.596 177.584 -0.138 0.000 1.181 36 A CA 1.102 53.066 52.037 -0.121 0.000 0.620 36 A CB -0.257 18.598 19.000 -0.241 0.000 0.819 36 A HN 0.096 nan 8.150 nan 0.000 0.442 37 Q N -0.811 118.922 119.800 -0.112 0.000 2.124 37 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 37 Q C 2.078 178.052 176.000 -0.043 0.000 0.977 37 Q CA 1.327 57.078 55.803 -0.087 0.000 0.850 37 Q CB -0.687 28.013 28.738 -0.063 0.000 0.901 37 Q HN 0.585 nan 8.270 nan 0.000 0.429 38 L N 1.276 122.486 121.223 -0.021 0.000 2.083 38 L HA -0.128 4.212 4.340 0.000 0.000 0.209 38 L C 2.183 179.056 176.870 0.005 0.000 1.083 38 L CA 1.787 56.627 54.840 0.001 0.000 0.752 38 L CB -0.390 41.678 42.059 0.015 0.000 0.899 38 L HN -0.018 nan 8.230 nan 0.000 0.433 39 K N -0.626 119.774 120.400 0.001 0.000 2.025 39 K HA -0.107 4.214 4.320 0.000 0.000 0.207 39 K C 2.083 178.692 176.600 0.015 0.000 1.049 39 K CA 1.215 57.512 56.287 0.016 0.000 0.933 39 K CB -0.440 32.075 32.500 0.025 0.000 0.714 39 K HN 0.245 nan 8.250 nan 0.000 0.438 40 L N 1.704 122.920 121.223 -0.011 0.000 2.079 40 L HA -0.170 4.170 4.340 0.000 0.000 0.210 40 L C 2.432 179.308 176.870 0.010 0.000 1.081 40 L CA 1.725 56.563 54.840 -0.003 0.000 0.752 40 L CB -0.768 41.261 42.059 -0.051 0.000 0.896 40 L HN 0.202 nan 8.230 nan 0.000 0.433 41 K N -1.036 119.366 120.400 0.003 0.000 2.029 41 K HA -0.091 4.229 4.320 0.000 0.000 0.205 41 K C 1.855 178.465 176.600 0.017 0.000 1.042 41 K CA 1.636 57.929 56.287 0.010 0.000 0.949 41 K CB 0.054 32.557 32.500 0.005 0.000 0.740 41 K HN 0.434 nan 8.250 nan 0.000 0.442 42 T N -3.417 111.148 114.554 0.019 0.000 3.065 42 T HA 0.198 4.548 4.350 0.000 0.000 0.252 42 T C 1.289 176.005 174.700 0.027 0.000 1.099 42 T CA 0.656 62.769 62.100 0.023 0.000 1.063 42 T CB 0.473 69.356 68.868 0.024 0.000 0.948 42 T HN 0.457 nan 8.240 nan 0.000 0.506 43 G N 1.389 110.207 108.800 0.029 0.000 2.184 43 G HA2 -0.248 3.712 3.960 0.000 0.000 0.264 43 G HA3 -0.248 3.712 3.960 0.000 0.000 0.264 43 G C -0.049 174.873 174.900 0.037 0.000 0.975 43 G CA 0.303 45.424 45.100 0.035 0.000 0.642 43 G HN 0.665 nan 8.290 nan 0.000 0.536 44 K N -0.336 120.085 120.400 0.035 0.000 2.221 44 K HA 0.647 4.967 4.320 0.000 0.000 0.258 44 K C -0.854 175.770 176.600 0.040 0.000 0.944 44 K CA -0.993 55.317 56.287 0.038 0.000 0.823 44 K CB 2.229 34.751 32.500 0.037 0.000 1.113 44 K HN 0.090 nan 8.250 nan 0.000 0.431 45 L N 4.369 125.619 121.223 0.045 0.000 2.262 45 L HA 0.384 4.724 4.340 0.000 0.000 0.288 45 L C -1.072 175.828 176.870 0.051 0.000 1.035 45 L CA -0.495 54.375 54.840 0.050 0.000 0.820 45 L CB 1.365 43.459 42.059 0.059 0.000 1.204 45 L HN 0.420 nan 8.230 nan 0.000 0.424 46 V N 3.674 123.618 119.914 0.049 0.000 2.686 46 V HA 0.609 4.729 4.120 0.000 0.000 0.306 46 V C -0.246 175.879 176.094 0.051 0.000 1.065 46 V CA -0.304 62.027 62.300 0.052 0.000 0.894 46 V CB 2.261 34.115 31.823 0.052 0.000 1.004 46 V HN 0.778 nan 8.190 nan 0.000 0.424 47 S N 6.891 122.623 115.700 0.054 0.000 2.533 47 S HA 0.508 4.978 4.470 0.000 0.000 0.282 47 S C -0.101 174.522 174.600 0.039 0.000 1.304 47 S CA -0.148 58.081 58.200 0.049 0.000 1.063 47 S CB 0.129 63.364 63.200 0.058 0.000 0.881 47 S HN 0.661 nan 8.310 nan 0.000 0.493 48 L N 1.998 123.233 121.223 0.019 0.000 2.352 48 L HA 0.465 4.805 4.340 0.000 0.000 0.269 48 L C 0.732 177.569 176.870 -0.054 0.000 1.034 48 L CA -0.688 54.154 54.840 0.005 0.000 0.806 48 L CB 1.246 43.309 42.059 0.007 0.000 1.244 48 L HN 0.509 nan 8.230 nan 0.000 0.447 49 S N 0.596 116.256 115.700 -0.068 0.000 2.414 49 S HA 0.277 4.747 4.470 0.000 0.000 0.290 49 S C 0.962 175.364 174.600 -0.331 0.000 1.160 49 S CA -0.160 57.940 58.200 -0.167 0.000 1.069 49 S CB 0.870 63.970 63.200 -0.167 0.000 1.012 49 S HN 0.684 nan 8.310 nan 0.000 0.510 50 A N 4.582 127.127 122.820 -0.459 0.000 1.969 50 A HA -0.085 4.235 4.320 0.000 0.000 0.218 50 A C 2.066 179.282 177.584 -0.612 0.000 1.169 50 A CA 1.570 53.152 52.037 -0.759 0.000 0.635 50 A CB -0.704 17.367 19.000 -1.548 0.000 0.810 50 A HN 0.774 nan 8.150 nan 0.000 0.445 51 Q N 0.467 120.023 119.800 -0.407 0.000 2.124 51 Q HA -0.182 4.159 4.340 0.000 0.000 0.202 51 Q C 1.803 177.395 176.000 -0.679 0.000 0.977 51 Q CA 2.096 57.672 55.803 -0.378 0.000 0.850 51 Q CB -0.643 27.966 28.738 -0.215 0.000 0.901 51 Q HN 0.818 nan 8.270 nan 0.000 0.429 52 N N -1.179 116.925 118.700 -0.993 0.000 2.061 52 N HA -0.190 4.550 4.740 0.000 0.000 0.193 52 N C 1.544 176.794 175.510 -0.434 0.000 1.030 52 N CA 1.365 53.928 53.050 -0.812 0.000 0.856 52 N CB -0.083 38.158 38.487 -0.409 0.000 1.023 52 N HN 0.268 nan 8.380 nan 0.000 0.424 53 L N 0.072 121.032 121.223 -0.438 0.000 2.027 53 L HA -0.130 4.210 4.340 0.000 0.000 0.206 53 L C 2.381 179.074 176.870 -0.294 0.000 1.074 53 L CA 0.667 55.251 54.840 -0.426 0.000 0.745 53 L CB -0.558 41.186 42.059 -0.525 0.000 0.898 53 L HN 0.091 nan 8.230 nan 0.000 0.433 54 V N 0.158 119.858 119.914 -0.357 0.000 2.282 54 V HA -0.328 3.792 4.120 0.000 0.000 0.249 54 V C 2.001 178.078 176.094 -0.028 0.000 1.057 54 V CA 2.140 64.369 62.300 -0.118 0.000 1.032 54 V CB -0.504 31.228 31.823 -0.152 0.000 0.645 54 V HN 0.471 nan 8.190 nan 0.000 0.447 55 D N -1.573 118.773 120.400 -0.090 0.000 2.249 55 D HA -0.024 4.616 4.640 0.000 0.000 0.205 55 D C 1.820 178.104 176.300 -0.027 0.000 0.962 55 D CA 1.275 55.272 54.000 -0.005 0.000 0.860 55 D CB 0.055 40.920 40.800 0.109 0.000 0.955 55 D HN 0.521 nan 8.370 nan 0.000 0.505 56 c N -0.834 117.663 118.600 -0.171 0.000 2.735 56 c HA 0.206 4.777 4.570 0.000 0.000 0.444 56 c C 1.410 175.193 174.090 -0.512 0.000 1.331 56 c CA -0.504 55.655 56.329 -0.282 0.000 2.225 56 c CB -0.054 42.265 42.510 -0.318 0.000 2.917 56 c HN 0.107 nan 8.230 nan 0.000 0.567 57 S N 2.194 117.483 115.700 -0.686 0.000 3.869 57 S HA 0.327 4.797 4.470 0.000 0.000 0.241 57 S C 0.699 175.290 174.600 -0.014 0.000 1.363 57 S CA 0.245 58.162 58.200 -0.472 0.000 0.894 57 S CB -0.574 62.343 63.200 -0.473 0.000 1.519 57 S HN 0.731 nan 8.310 nan 0.000 0.470 58 T N 1.719 116.343 114.554 0.116 0.000 2.121 58 T HA 0.415 4.765 4.350 0.000 0.000 0.197 58 T C 1.106 175.840 174.700 0.057 0.000 0.822 58 T CA -0.344 61.791 62.100 0.058 0.000 1.195 58 T CB -0.404 68.484 68.868 0.034 0.000 3.009 58 T HN 0.262 nan 8.240 nan 0.000 0.449 59 E N 0.859 121.066 120.200 0.013 0.000 2.097 59 E HA -0.077 4.273 4.350 0.000 0.000 0.196 59 E C 2.343 178.904 176.600 -0.065 0.000 1.000 59 E CA 1.451 57.836 56.400 -0.026 0.000 0.804 59 E CB -0.442 29.242 29.700 -0.027 0.000 0.740 59 E HN 0.375 nan 8.360 nan 0.000 0.454 60 K N -0.582 119.749 120.400 -0.114 0.000 2.209 60 K HA -0.113 4.208 4.320 0.000 0.000 0.204 60 K C 1.510 177.833 176.600 -0.461 0.000 1.048 60 K CA 1.285 57.387 56.287 -0.309 0.000 0.940 60 K CB -0.516 31.718 32.500 -0.444 0.000 0.729 60 K HN 0.439 nan 8.250 nan 0.000 0.451 61 Y N -0.700 119.587 120.300 -0.021 0.000 2.468 61 Y HA 0.311 4.861 4.550 0.000 0.000 0.268 61 Y C 1.671 177.544 175.900 -0.044 0.000 1.177 61 Y CA 0.068 58.152 58.100 -0.027 0.000 1.265 61 Y CB 0.484 38.934 38.460 -0.017 0.000 1.103 61 Y HN 0.314 nan 8.280 nan 0.000 0.522 62 G N 0.621 109.440 108.800 0.033 0.000 2.143 62 G HA2 -0.278 3.682 3.960 0.000 0.000 0.248 62 G HA3 -0.278 3.682 3.960 0.000 0.000 0.248 62 G C -0.201 174.689 174.900 -0.016 0.000 0.991 62 G CA -0.013 45.115 45.100 0.047 0.000 0.689 62 G HN 0.313 nan 8.290 nan 0.000 0.522 63 N N -0.229 118.383 118.700 -0.146 0.000 2.459 63 N HA 0.588 5.328 4.740 0.000 0.000 0.288 63 N C 0.449 175.804 175.510 -0.258 0.000 1.186 63 N CA -0.487 52.311 53.050 -0.420 0.000 0.917 63 N CB 1.189 39.234 38.487 -0.736 0.000 1.219 63 N HN 0.217 nan 8.380 nan 0.000 0.525 64 K N 0.368 120.601 120.400 -0.279 0.000 2.792 64 K HA 0.244 4.565 4.320 0.000 0.000 0.207 64 K C 0.804 177.408 176.600 0.008 0.000 1.103 64 K CA -0.299 55.922 56.287 -0.110 0.000 1.048 64 K CB 0.545 32.977 32.500 -0.113 0.000 0.777 64 K HN 0.817 nan 8.250 nan 0.000 0.468 65 G N 1.359 110.244 108.800 0.141 0.000 2.698 65 G HA2 -0.428 3.532 3.960 0.000 0.000 0.337 65 G HA3 -0.428 3.532 3.960 0.000 0.000 0.337 65 G C 1.131 176.215 174.900 0.308 0.000 1.196 65 G CA 0.849 46.131 45.100 0.302 0.000 0.965 65 G HN 0.418 nan 8.290 nan 0.000 0.550 66 c N 1.733 120.422 118.600 0.149 0.000 2.522 66 c HA 0.211 4.781 4.570 0.000 0.000 0.271 66 c C 1.874 176.025 174.090 0.102 0.000 1.425 66 c CA 0.852 57.255 56.329 0.122 0.000 1.751 66 c CB -1.183 41.359 42.510 0.054 0.000 1.775 66 c HN 0.548 nan 8.230 nan 0.000 0.557 67 N N 0.640 119.381 118.700 0.068 0.000 2.273 67 N HA 0.299 5.039 4.740 0.000 0.000 0.231 67 N C 0.582 176.066 175.510 -0.044 0.000 1.134 67 N CA 0.723 53.779 53.050 0.010 0.000 0.856 67 N CB 0.764 39.238 38.487 -0.022 0.000 1.068 67 N HN 0.605 nan 8.380 nan 0.000 0.510 68 G N -0.892 107.908 108.800 -0.000 0.000 2.555 68 G HA2 0.274 4.235 3.960 0.000 0.000 0.686 68 G HA3 0.274 4.235 3.960 0.000 0.000 0.686 68 G C -0.508 173.920 174.900 -0.787 0.000 1.275 68 G CA -0.616 44.365 45.100 -0.200 0.000 0.871 68 G HN 0.466 nan 8.290 nan 0.000 0.603 69 G N -1.514 106.464 108.800 -1.371 0.000 2.430 69 G HA2 0.733 4.693 3.960 0.000 0.000 0.300 69 G HA3 0.733 4.693 3.960 0.000 0.000 0.300 69 G C -1.500 172.574 174.900 -1.376 0.000 1.330 69 G CA -0.481 43.469 45.100 -1.916 0.000 0.813 69 G HN 1.139 nan 8.290 nan 0.000 0.487 70 F N 0.024 119.551 119.950 -0.704 0.000 2.480 70 F HA 0.535 5.062 4.527 0.000 0.000 0.329 70 F C 1.460 177.140 175.800 -0.200 0.000 1.091 70 F CA -0.915 56.888 58.000 -0.328 0.000 0.972 70 F CB 2.312 41.139 39.000 -0.287 0.000 1.150 70 F HN 0.290 nan 8.300 nan 0.000 0.467 71 M N 0.403 120.005 119.600 0.003 0.000 2.229 71 M HA -0.116 4.365 4.480 0.000 0.000 0.264 71 M C 2.255 178.191 176.300 -0.607 0.000 1.063 71 M CA 1.828 56.949 55.300 -0.298 0.000 1.114 71 M CB -0.796 31.629 32.600 -0.292 0.000 1.387 71 M HN 0.824 nan 8.290 nan 0.000 0.420 72 T N -2.307 112.057 114.554 -0.316 0.000 2.652 72 T HA -0.169 4.181 4.350 0.000 0.000 0.267 72 T C 1.878 176.290 174.700 -0.479 0.000 1.039 72 T CA 2.025 63.828 62.100 -0.494 0.000 1.153 72 T CB -1.416 67.297 68.868 -0.258 0.000 0.863 72 T HN 0.533 nan 8.240 nan 0.000 0.428 73 T N 0.148 114.590 114.554 -0.186 0.000 2.995 73 T HA 0.346 4.697 4.350 0.000 0.000 0.269 73 T C 2.275 176.929 174.700 -0.077 0.000 1.091 73 T CA 0.763 62.856 62.100 -0.011 0.000 1.128 73 T CB -0.658 68.279 68.868 0.114 0.000 0.891 73 T HN 0.534 nan 8.240 nan 0.000 0.492 74 A N 1.253 123.985 122.820 -0.146 0.000 1.898 74 A HA 0.142 4.463 4.320 0.000 0.000 0.216 74 A C 1.913 179.413 177.584 -0.141 0.000 1.181 74 A CA 1.061 53.023 52.037 -0.125 0.000 0.620 74 A CB -1.009 17.945 19.000 -0.076 0.000 0.819 74 A HN 0.455 nan 8.150 nan 0.000 0.442 75 F N -0.186 119.675 119.950 -0.148 0.000 2.134 75 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 75 F C 2.540 178.306 175.800 -0.057 0.000 1.097 75 F CA 1.571 59.484 58.000 -0.144 0.000 1.264 75 F CB -1.060 37.763 39.000 -0.295 0.000 1.001 75 F HN 0.261 nan 8.300 nan 0.000 0.479 76 Q N -0.411 119.472 119.800 0.138 0.000 2.135 76 Q HA -0.251 4.089 4.340 0.000 0.000 0.204 76 Q C 2.132 178.168 176.000 0.060 0.000 0.981 76 Q CA 1.724 57.661 55.803 0.224 0.000 0.856 76 Q CB -0.902 28.045 28.738 0.349 0.000 0.902 76 Q HN 0.538 nan 8.270 nan 0.000 0.425 77 Y N 0.104 120.156 120.300 -0.412 0.000 2.097 77 Y HA -0.213 4.337 4.550 -0.000 0.000 0.282 77 Y C 1.729 177.471 175.900 -0.263 0.000 1.152 77 Y CA 2.012 59.704 58.100 -0.680 0.000 1.136 77 Y CB -0.383 37.483 38.460 -0.989 0.000 0.975 77 Y HN 0.165 nan 8.280 nan 0.000 0.498 78 I N -0.020 120.334 120.570 -0.361 0.000 2.208 78 I HA -0.349 3.821 4.170 0.000 0.000 0.245 78 I C 2.359 178.318 176.117 -0.264 0.000 1.097 78 I CA 1.764 62.849 61.300 -0.358 0.000 1.363 78 I CB -0.513 37.455 38.000 -0.054 0.000 1.051 78 I HN 0.269 nan 8.210 nan 0.000 0.413 79 I N 0.697 121.203 120.570 -0.107 0.000 2.099 79 I HA -0.319 3.852 4.170 0.000 0.000 0.239 79 I C 2.206 178.274 176.117 -0.082 0.000 1.066 79 I CA 1.616 62.889 61.300 -0.045 0.000 1.324 79 I CB -0.531 37.502 38.000 0.054 0.000 1.037 79 I HN 0.216 nan 8.210 nan 0.000 0.401 80 D N 0.517 120.876 120.400 -0.069 0.000 2.092 80 D HA -0.219 4.422 4.640 0.000 0.000 0.193 80 D C 1.884 178.101 176.300 -0.138 0.000 0.994 80 D CA 1.447 55.427 54.000 -0.033 0.000 0.828 80 D CB -0.697 40.175 40.800 0.119 0.000 0.963 80 D HN 0.240 nan 8.370 nan 0.000 0.450 81 N N 0.491 118.969 118.700 -0.370 0.000 2.443 81 N HA -0.159 4.581 4.740 0.000 0.000 0.184 81 N C -0.084 175.236 175.510 -0.317 0.000 1.037 81 N CA 0.669 53.425 53.050 -0.489 0.000 0.896 81 N CB 0.052 37.835 38.487 -1.174 0.000 0.959 81 N HN 0.026 nan 8.380 nan 0.000 0.442 82 K N -2.239 118.023 120.400 -0.231 0.000 3.281 82 K HA -0.145 4.175 4.320 0.000 0.000 0.295 82 K C -0.095 176.458 176.600 -0.078 0.000 1.233 82 K CA 0.452 56.674 56.287 -0.109 0.000 0.866 82 K CB -1.733 30.743 32.500 -0.040 0.000 1.265 82 K HN 0.490 nan 8.250 nan 0.000 0.482 83 G N -0.135 108.558 108.800 -0.178 0.000 2.321 83 G HA2 0.469 4.429 3.960 0.000 0.000 0.298 83 G HA3 0.469 4.429 3.960 0.000 0.000 0.298 83 G C -1.927 172.896 174.900 -0.129 0.000 1.385 83 G CA -0.608 44.462 45.100 -0.050 0.000 0.856 83 G HN 0.102 nan 8.290 nan 0.000 0.584 84 I N 0.142 120.768 120.570 0.094 0.000 2.769 84 I HA 0.428 4.599 4.170 0.000 0.000 0.298 84 I C -1.111 175.195 176.117 0.315 0.000 1.128 84 I CA -0.991 60.416 61.300 0.179 0.000 1.031 84 I CB 2.145 40.193 38.000 0.080 0.000 1.235 84 I HN 0.491 nan 8.210 nan 0.000 0.423 85 D N 4.030 124.675 120.400 0.409 0.000 2.354 85 D HA 0.217 4.857 4.640 0.000 0.000 0.247 85 D C -0.018 176.402 176.300 0.201 0.000 1.138 85 D CA 0.054 54.255 54.000 0.334 0.000 0.958 85 D CB 1.424 42.485 40.800 0.435 0.000 1.144 85 D HN 0.565 nan 8.370 nan 0.000 0.458 86 S N -0.378 115.427 115.700 0.175 0.000 2.584 86 S HA -0.043 4.427 4.470 0.000 0.000 0.270 86 S C 0.867 175.527 174.600 0.100 0.000 1.346 86 S CA -0.428 57.840 58.200 0.114 0.000 1.018 86 S CB 1.115 64.374 63.200 0.098 0.000 0.899 86 S HN 0.435 nan 8.310 nan 0.000 0.542 87 D N 1.721 122.160 120.400 0.065 0.000 2.178 87 D HA -0.029 4.611 4.640 0.000 0.000 0.202 87 D C 2.021 178.365 176.300 0.073 0.000 0.974 87 D CA 1.456 55.493 54.000 0.061 0.000 0.841 87 D CB -0.432 40.397 40.800 0.049 0.000 0.953 87 D HN 0.704 nan 8.370 nan 0.000 0.478 88 A N 0.035 122.887 122.820 0.052 0.000 1.902 88 A HA -0.161 4.160 4.320 0.000 0.000 0.217 88 A C 2.319 179.890 177.584 -0.023 0.000 1.181 88 A CA 2.295 54.346 52.037 0.023 0.000 0.623 88 A CB -0.872 18.137 19.000 0.015 0.000 0.818 88 A HN 0.378 nan 8.150 nan 0.000 0.443 89 S N -3.227 112.443 115.700 -0.050 0.000 2.436 89 S HA 0.015 4.485 4.470 0.000 0.000 0.228 89 S C 0.563 175.110 174.600 -0.089 0.000 1.014 89 S CA 0.801 58.868 58.200 -0.222 0.000 0.950 89 S CB -0.206 62.775 63.200 -0.364 0.000 0.784 89 S HN 0.502 nan 8.310 nan 0.000 0.504 90 Y N 3.296 123.553 120.300 -0.071 0.000 2.535 90 Y HA 0.496 5.047 4.550 0.003 0.000 0.351 90 Y C -2.960 172.942 175.900 0.004 0.000 1.050 90 Y CA -3.632 54.455 58.100 -0.021 0.000 1.168 90 Y CB 0.808 39.289 38.460 0.034 0.000 1.116 90 Y HN 0.131 nan 8.280 nan 0.000 0.654 91 P HA 0.029 nan 4.420 nan 0.000 0.272 91 P C -0.820 176.590 177.300 0.184 0.000 1.240 91 P CA -0.061 63.137 63.100 0.164 0.000 0.791 91 P CB 1.221 32.985 31.700 0.107 0.000 0.978 92 Y N 2.003 122.328 120.300 0.042 0.000 2.393 92 Y HA 0.111 4.661 4.550 -0.000 0.000 0.338 92 Y C 1.260 177.189 175.900 0.049 0.000 1.029 92 Y CA 0.352 58.466 58.100 0.024 0.000 1.239 92 Y CB 0.586 39.093 38.460 0.078 0.000 1.170 92 Y HN 0.187 nan 8.280 nan 0.000 0.515 93 K N 4.763 124.897 120.400 -0.445 0.000 2.358 93 K HA 0.298 4.618 4.320 0.000 0.000 0.200 93 K C 0.681 176.966 176.600 -0.525 0.000 1.030 93 K CA 0.481 56.563 56.287 -0.341 0.000 1.097 93 K CB 0.278 32.678 32.500 -0.166 0.000 0.862 93 K HN 0.804 nan 8.250 nan 0.000 0.534 94 A N 2.453 124.573 122.820 -1.167 0.000 2.783 94 A HA -0.215 4.105 4.320 0.000 0.000 0.292 94 A C 0.346 177.743 177.584 -0.312 0.000 1.495 94 A CA 1.707 53.288 52.037 -0.759 0.000 0.787 94 A CB -2.111 16.693 19.000 -0.326 0.000 1.017 94 A HN 0.580 nan 8.150 nan 0.000 0.516 95 M N -2.812 116.622 119.600 -0.277 0.000 2.721 95 M HA 0.642 5.122 4.480 0.000 0.000 0.271 95 M C -1.805 174.440 176.300 -0.091 0.000 1.259 95 M CA -0.911 54.311 55.300 -0.130 0.000 0.835 95 M CB 1.164 33.706 32.600 -0.096 0.000 1.689 95 M HN 0.071 nan 8.290 nan 0.000 0.470 96 D N 2.698 123.073 120.400 -0.041 0.000 2.312 96 D HA 0.381 5.022 4.640 0.000 0.000 0.252 96 D C -0.711 175.585 176.300 -0.008 0.000 1.150 96 D CA 0.259 54.250 54.000 -0.014 0.000 0.870 96 D CB 1.332 42.133 40.800 0.002 0.000 1.153 96 D HN 0.516 nan 8.370 nan 0.000 0.457 97 Q N 0.395 120.202 119.800 0.012 0.000 2.552 97 Q HA 0.567 4.908 4.340 0.000 0.000 0.289 97 Q C 0.042 176.070 176.000 0.047 0.000 1.097 97 Q CA -1.082 54.738 55.803 0.028 0.000 0.812 97 Q CB 1.004 29.770 28.738 0.046 0.000 1.460 97 Q HN 0.373 nan 8.270 nan 0.000 0.452 98 K N 0.225 120.652 120.400 0.045 0.000 2.295 98 K HA 0.189 4.509 4.320 0.000 0.000 0.270 98 K C -0.067 176.590 176.600 0.094 0.000 1.011 98 K CA -0.354 55.966 56.287 0.054 0.000 0.953 98 K CB 0.329 32.850 32.500 0.035 0.000 0.956 98 K HN 0.711 nan 8.250 nan 0.000 0.477 99 c N 2.368 121.037 118.600 0.114 0.000 2.633 99 c HA 0.170 4.740 4.570 0.000 0.000 0.415 99 c C 0.802 174.989 174.090 0.162 0.000 1.393 99 c CA 0.365 56.807 56.329 0.189 0.000 1.700 99 c CB -1.252 41.363 42.510 0.174 0.000 2.541 99 c HN 0.873 nan 8.230 nan 0.000 0.603 100 Q N 3.358 123.255 119.800 0.163 0.000 2.135 100 Q HA 0.150 4.490 4.340 0.000 0.000 0.231 100 Q C -0.668 175.274 176.000 -0.097 0.000 0.817 100 Q CA -0.279 55.440 55.803 -0.140 0.000 1.073 100 Q CB 0.395 28.827 28.738 -0.511 0.000 1.176 100 Q HN 0.884 nan 8.270 nan 0.000 0.478 101 Y N 1.659 122.068 120.300 0.182 0.000 2.620 101 Y HA 0.082 4.635 4.550 0.004 0.000 0.330 101 Y C -0.450 175.536 175.900 0.143 0.000 1.186 101 Y CA 0.321 58.584 58.100 0.272 0.000 1.467 101 Y CB 0.558 39.216 38.460 0.330 0.000 1.262 101 Y HN -0.033 nan 8.280 nan 0.000 0.550 102 D N 3.482 123.440 120.400 -0.736 0.000 2.686 102 D HA 0.109 4.749 4.640 0.000 0.000 0.249 102 D C 0.380 176.157 176.300 -0.871 0.000 1.260 102 D CA 0.004 53.637 54.000 -0.612 0.000 0.910 102 D CB 1.690 42.358 40.800 -0.219 0.000 1.323 102 D HN 0.645 nan 8.370 nan 0.000 0.561 103 S N 3.314 118.598 115.700 -0.693 0.000 2.500 103 S HA -0.146 4.325 4.470 0.000 0.000 0.239 103 S C 1.592 176.023 174.600 -0.281 0.000 0.989 103 S CA 0.487 58.476 58.200 -0.351 0.000 0.951 103 S CB 0.087 63.249 63.200 -0.064 0.000 0.759 103 S HN 0.439 nan 8.310 nan 0.000 0.523 104 K N 0.874 121.003 120.400 -0.452 0.000 2.147 104 K HA -0.080 4.240 4.320 0.000 0.000 0.205 104 K C 0.363 176.640 176.600 -0.538 0.000 1.049 104 K CA 1.154 57.104 56.287 -0.562 0.000 0.936 104 K CB -0.190 31.800 32.500 -0.851 0.000 0.722 104 K HN 0.707 nan 8.250 nan 0.000 0.446 105 Y N 0.510 120.756 120.300 -0.089 0.000 2.607 105 Y HA 0.225 4.773 4.550 -0.002 0.000 0.266 105 Y C 0.300 176.210 175.900 0.016 0.000 1.178 105 Y CA -0.721 57.361 58.100 -0.030 0.000 1.226 105 Y CB 0.208 38.654 38.460 -0.023 0.000 1.144 105 Y HN -0.109 nan 8.280 nan 0.000 0.528 106 R N 1.757 122.310 120.500 0.090 0.000 2.486 106 R HA 0.107 4.447 4.340 0.000 0.000 0.303 106 R C 0.760 177.138 176.300 0.130 0.000 0.958 106 R CA 0.736 56.929 56.100 0.155 0.000 1.077 106 R CB 0.542 30.926 30.300 0.141 0.000 0.921 106 R HN 0.387 nan 8.270 nan 0.000 0.406 107 A N 3.734 126.637 122.820 0.139 0.000 2.229 107 A HA 0.418 4.738 4.320 0.000 0.000 0.211 107 A C 0.165 177.796 177.584 0.078 0.000 1.193 107 A CA 0.664 52.762 52.037 0.101 0.000 0.879 107 A CB 0.466 19.526 19.000 0.099 0.000 0.911 107 A HN 0.812 nan 8.150 nan 0.000 0.492 108 A N -2.063 120.806 122.820 0.083 0.000 2.610 108 A HA 0.692 5.012 4.320 0.000 0.000 0.291 108 A C -0.569 177.044 177.584 0.049 0.000 1.086 108 A CA -0.199 51.873 52.037 0.057 0.000 0.677 108 A CB 0.703 19.732 19.000 0.049 0.000 1.278 108 A HN 0.062 nan 8.150 nan 0.000 0.414 109 T N -0.346 114.225 114.554 0.027 0.000 2.916 109 T HA 0.630 4.981 4.350 0.000 0.000 0.292 109 T C -1.413 173.288 174.700 0.001 0.000 1.064 109 T CA -0.213 61.892 62.100 0.009 0.000 1.011 109 T CB 1.436 70.309 68.868 0.009 0.000 1.152 109 T HN 1.443 nan 8.240 nan 0.000 0.510 110 C N 1.425 120.719 119.300 -0.010 0.000 2.551 110 C HA 0.622 5.083 4.460 0.000 0.000 0.332 110 C C 1.476 176.459 174.990 -0.011 0.000 1.139 110 C CA -0.349 58.663 59.018 -0.009 0.000 1.328 110 C CB 0.515 28.267 27.740 0.019 0.000 1.903 110 C HN 0.954 nan 8.230 nan 0.000 0.459 111 S N 3.035 118.722 115.700 -0.021 0.000 2.404 111 S HA 0.129 4.599 4.470 0.000 0.000 0.223 111 S C 0.268 174.850 174.600 -0.030 0.000 1.040 111 S CA 0.547 58.733 58.200 -0.023 0.000 0.957 111 S CB 0.015 63.199 63.200 -0.027 0.000 0.826 111 S HN 0.880 nan 8.310 nan 0.000 0.491 112 K N -0.203 120.168 120.400 -0.048 0.000 2.615 112 K HA 0.478 4.798 4.320 0.000 0.000 0.291 112 K C -1.836 174.704 176.600 -0.100 0.000 1.017 112 K CA -1.051 55.181 56.287 -0.090 0.000 0.882 112 K CB 1.204 33.620 32.500 -0.140 0.000 1.522 112 K HN 0.216 nan 8.250 nan 0.000 0.412 113 Y N -1.949 118.217 120.300 -0.224 0.000 2.581 113 Y HA 0.709 5.259 4.550 0.000 0.000 0.345 113 Y C -1.346 174.345 175.900 -0.349 0.000 1.036 113 Y CA -0.907 56.965 58.100 -0.382 0.000 1.042 113 Y CB 2.401 40.654 38.460 -0.346 0.000 1.289 113 Y HN 0.542 nan 8.280 nan 0.000 0.471 114 T N 2.151 116.440 114.554 -0.441 0.000 2.841 114 T HA 0.332 4.682 4.350 0.000 0.000 0.285 114 T C -1.087 173.508 174.700 -0.176 0.000 0.991 114 T CA -0.833 61.011 62.100 -0.426 0.000 0.966 114 T CB 1.277 69.759 68.868 -0.643 0.000 0.962 114 T HN 0.655 nan 8.240 nan 0.000 0.438 115 E N 2.506 122.709 120.200 0.006 0.000 2.197 115 E HA 0.446 4.796 4.350 0.000 0.000 0.281 115 E C -0.406 176.254 176.600 0.100 0.000 0.995 115 E CA -0.577 55.898 56.400 0.124 0.000 0.808 115 E CB 1.333 31.145 29.700 0.186 0.000 1.093 115 E HN 0.431 nan 8.360 nan 0.000 0.394 116 L N 4.325 125.625 121.223 0.128 0.000 2.379 116 L HA 0.407 4.747 4.340 0.000 0.000 0.269 116 L C -1.912 175.003 176.870 0.076 0.000 1.084 116 L CA -2.241 52.662 54.840 0.104 0.000 0.802 116 L CB 0.500 42.622 42.059 0.106 0.000 1.175 116 L HN 0.329 nan 8.230 nan 0.000 0.448 117 P HA -0.089 nan 4.420 nan 0.000 0.268 117 P C -0.873 176.448 177.300 0.034 0.000 1.205 117 P CA -0.109 63.030 63.100 0.065 0.000 0.771 117 P CB 0.300 32.037 31.700 0.062 0.000 0.858 118 Y N 2.171 122.412 120.300 -0.098 0.000 2.721 118 Y HA 0.220 4.770 4.550 0.000 0.000 0.329 118 Y C 1.735 177.558 175.900 -0.128 0.000 1.211 118 Y CA 1.969 59.944 58.100 -0.208 0.000 1.512 118 Y CB -0.421 37.894 38.460 -0.242 0.000 1.249 118 Y HN 0.851 nan 8.280 nan 0.000 0.549 119 G N 4.706 113.276 108.800 -0.382 0.000 2.184 119 G HA2 -0.273 3.688 3.960 0.000 0.000 0.264 119 G HA3 -0.273 3.688 3.960 0.000 0.000 0.264 119 G C 0.257 175.135 174.900 -0.037 0.000 0.975 119 G CA -0.052 44.941 45.100 -0.178 0.000 0.642 119 G HN 0.545 nan 8.290 nan 0.000 0.536 120 R N 0.898 121.382 120.500 -0.027 0.000 2.419 120 R HA 0.310 4.651 4.340 0.000 0.000 0.305 120 R C 1.122 177.448 176.300 0.044 0.000 1.242 120 R CA -0.118 55.997 56.100 0.025 0.000 1.105 120 R CB 0.318 30.637 30.300 0.033 0.000 1.116 120 R HN 0.604 nan 8.270 nan 0.000 0.523 121 E N 1.047 121.309 120.200 0.103 0.000 2.285 121 E HA -0.157 4.193 4.350 0.000 0.000 0.194 121 E C 1.092 177.830 176.600 0.231 0.000 0.997 121 E CA 0.983 57.530 56.400 0.245 0.000 0.845 121 E CB 0.329 30.241 29.700 0.353 0.000 0.782 121 E HN 0.546 nan 8.360 nan 0.000 0.491 122 D N 0.709 121.176 120.400 0.111 0.000 2.117 122 D HA -0.140 4.500 4.640 0.000 0.000 0.197 122 D C 1.959 178.299 176.300 0.067 0.000 0.987 122 D CA 0.932 54.969 54.000 0.062 0.000 0.829 122 D CB -0.408 40.413 40.800 0.034 0.000 0.961 122 D HN 0.076 nan 8.370 nan 0.000 0.460 123 V N 0.647 120.601 119.914 0.068 0.000 2.453 123 V HA -0.149 3.971 4.120 0.000 0.000 0.247 123 V C 2.595 178.731 176.094 0.070 0.000 1.048 123 V CA 0.958 63.297 62.300 0.063 0.000 1.049 123 V CB -0.553 31.304 31.823 0.057 0.000 0.672 123 V HN 0.129 nan 8.190 nan 0.000 0.457 124 L N 0.765 122.024 121.223 0.059 0.000 2.046 124 L HA -0.171 4.170 4.340 0.000 0.000 0.208 124 L C 2.420 179.363 176.870 0.122 0.000 1.077 124 L CA 2.216 57.054 54.840 -0.004 0.000 0.747 124 L CB -0.837 41.081 42.059 -0.235 0.000 0.896 124 L HN 0.283 nan 8.230 nan 0.000 0.432 125 K N -0.574 119.998 120.400 0.287 0.000 2.063 125 K HA -0.267 4.053 4.320 0.000 0.000 0.208 125 K C 2.167 178.835 176.600 0.114 0.000 1.048 125 K CA 1.913 58.295 56.287 0.158 0.000 0.928 125 K CB -0.232 32.164 32.500 -0.174 0.000 0.713 125 K HN 0.552 nan 8.250 nan 0.000 0.442 126 E N -0.304 119.950 120.200 0.089 0.000 2.072 126 E HA -0.170 4.180 4.350 0.000 0.000 0.191 126 E C 1.763 178.423 176.600 0.098 0.000 0.985 126 E CA 0.968 57.422 56.400 0.091 0.000 0.801 126 E CB -0.096 29.642 29.700 0.063 0.000 0.750 126 E HN 0.445 nan 8.360 nan 0.000 0.452 127 A N 0.447 123.306 122.820 0.066 0.000 1.930 127 A HA -0.094 4.226 4.320 0.000 0.000 0.217 127 A C 2.348 179.933 177.584 0.002 0.000 1.175 127 A CA 1.121 53.133 52.037 -0.043 0.000 0.627 127 A CB -0.446 18.504 19.000 -0.084 0.000 0.815 127 A HN 0.212 nan 8.150 nan 0.000 0.443 128 V N -0.167 119.852 119.914 0.175 0.000 2.358 128 V HA -0.224 3.896 4.120 0.000 0.000 0.246 128 V C 3.042 179.446 176.094 0.516 0.000 1.047 128 V CA 1.895 64.416 62.300 0.367 0.000 1.035 128 V CB -1.182 30.967 31.823 0.543 0.000 0.658 128 V HN 0.604 nan 8.190 nan 0.000 0.452 129 A N 0.542 123.624 122.820 0.438 0.000 1.855 129 A HA -0.189 4.131 4.320 0.000 0.000 0.215 129 A C 2.016 179.776 177.584 0.294 0.000 1.191 129 A CA 2.080 54.315 52.037 0.329 0.000 0.613 129 A CB -0.519 18.653 19.000 0.287 0.000 0.829 129 A HN 0.596 nan 8.150 nan 0.000 0.442 130 N N -1.246 117.576 118.700 0.203 0.000 2.405 130 N HA 0.032 4.772 4.740 0.000 0.000 0.175 130 N C 1.311 176.879 175.510 0.097 0.000 1.051 130 N CA 1.021 54.155 53.050 0.140 0.000 0.899 130 N CB 0.091 38.626 38.487 0.079 0.000 1.000 130 N HN 0.349 nan 8.380 nan 0.000 0.451 131 K N -0.482 119.918 120.400 -0.001 0.000 2.306 131 K HA 0.392 4.712 4.320 0.000 0.000 0.200 131 K C 0.794 177.232 176.600 -0.271 0.000 1.083 131 K CA 0.520 56.690 56.287 -0.196 0.000 0.959 131 K CB 0.751 32.892 32.500 -0.598 0.000 0.994 131 K HN 0.190 nan 8.250 nan 0.000 0.492 132 G N -0.036 108.609 108.800 -0.258 0.000 2.346 132 G HA2 0.002 3.962 3.960 0.000 0.000 0.294 132 G HA3 0.002 3.962 3.960 0.000 0.000 0.294 132 G C -2.966 171.667 174.900 -0.446 0.000 1.294 132 G CA -1.235 43.398 45.100 -0.778 0.000 0.962 132 G HN -0.219 nan 8.290 nan 0.000 0.508 133 P HA 0.401 nan 4.420 nan 0.000 0.266 133 P C -0.285 176.992 177.300 -0.038 0.000 1.195 133 P CA -0.119 62.907 63.100 -0.123 0.000 0.768 133 P CB 1.037 32.682 31.700 -0.091 0.000 0.838 134 V N 2.875 122.820 119.914 0.052 0.000 2.540 134 V HA 0.230 4.350 4.120 0.000 0.000 0.302 134 V C 0.122 176.280 176.094 0.107 0.000 1.035 134 V CA -0.498 61.861 62.300 0.099 0.000 0.873 134 V CB 1.934 33.798 31.823 0.068 0.000 0.992 134 V HN 0.422 nan 8.190 nan 0.000 0.428 135 S N 3.701 119.505 115.700 0.174 0.000 2.531 135 S HA 0.535 5.006 4.470 0.000 0.000 0.279 135 S C -0.122 174.532 174.600 0.089 0.000 1.305 135 S CA -0.396 57.886 58.200 0.137 0.000 1.058 135 S CB 1.022 64.349 63.200 0.212 0.000 0.899 135 S HN 0.908 nan 8.310 nan 0.000 0.493 136 V N 0.710 120.639 119.914 0.026 0.000 3.007 136 V HA 0.988 5.108 4.120 0.000 0.000 0.311 136 V C 0.212 176.302 176.094 -0.007 0.000 1.120 136 V CA -1.039 61.264 62.300 0.004 0.000 0.980 136 V CB 1.491 33.272 31.823 -0.070 0.000 1.033 136 V HN 0.797 nan 8.190 nan 0.000 0.429 137 G N 1.064 109.882 108.800 0.029 0.000 2.448 137 G HA2 0.681 4.641 3.960 0.000 0.000 0.285 137 G HA3 0.681 4.641 3.960 0.000 0.000 0.285 137 G C -0.414 174.481 174.900 -0.007 0.000 1.176 137 G CA -0.051 45.062 45.100 0.022 0.000 0.852 137 G HN 1.929 nan 8.290 nan 0.000 0.530 138 V N -1.063 118.834 119.914 -0.029 0.000 3.078 138 V HA 0.617 4.738 4.120 0.000 0.000 0.311 138 V C -1.057 174.983 176.094 -0.089 0.000 1.138 138 V CA -1.352 60.913 62.300 -0.059 0.000 1.007 138 V CB 2.197 33.974 31.823 -0.076 0.000 1.045 138 V HN 0.568 nan 8.190 nan 0.000 0.432 139 D N 2.249 122.593 120.400 -0.094 0.000 2.374 139 D HA 0.588 5.228 4.640 0.000 0.000 0.240 139 D C 0.646 176.818 176.300 -0.213 0.000 1.229 139 D CA 0.415 54.371 54.000 -0.073 0.000 0.895 139 D CB 1.338 42.164 40.800 0.043 0.000 1.046 139 D HN 0.973 nan 8.370 nan 0.000 0.498 140 A N 4.642 127.256 122.820 -0.345 0.000 2.423 140 A HA 0.132 4.452 4.320 0.000 0.000 0.246 140 A C 1.183 178.672 177.584 -0.158 0.000 1.278 140 A CA -0.310 51.342 52.037 -0.641 0.000 0.903 140 A CB 0.076 18.563 19.000 -0.856 0.000 0.997 140 A HN 0.487 nan 8.150 nan 0.000 0.510 141 R N 1.214 121.597 120.500 -0.194 0.000 4.609 141 R HA 0.235 4.575 4.340 0.000 0.000 0.235 141 R C -1.198 174.771 176.300 -0.551 0.000 1.836 141 R CA 0.123 56.076 56.100 -0.245 0.000 1.564 141 R CB -0.458 29.691 30.300 -0.251 0.000 1.382 141 R HN 0.593 nan 8.270 nan 0.000 0.776 142 H N -1.960 117.171 119.070 0.101 0.000 2.966 142 H HA 0.163 4.719 4.556 0.000 0.000 0.347 142 H C -2.033 173.161 175.328 -0.224 0.000 1.048 142 H CA -1.983 54.085 56.048 0.033 0.000 1.295 142 H CB 1.972 31.790 29.762 0.094 0.000 1.744 142 H HN -0.098 nan 8.280 nan 0.000 0.513 143 P HA -0.271 nan 4.420 nan 0.000 0.217 143 P C 1.503 178.448 177.300 -0.592 0.000 1.151 143 P CA 2.190 64.712 63.100 -0.964 0.000 0.849 143 P CB 0.241 31.784 31.700 -0.262 0.000 0.787 144 S N -1.782 113.875 115.700 -0.071 0.000 2.400 144 S HA -0.222 4.248 4.470 0.000 0.000 0.232 144 S C 1.880 176.647 174.600 0.278 0.000 1.025 144 S CA 0.960 59.273 58.200 0.187 0.000 0.993 144 S CB -1.747 61.651 63.200 0.330 0.000 0.808 144 S HN 0.067 nan 8.310 nan 0.000 0.478 145 F N 3.239 123.208 119.950 0.031 0.000 2.084 145 F HA 0.013 4.540 4.527 0.000 0.000 0.296 145 F C 1.913 177.861 175.800 0.246 0.000 1.111 145 F CA 1.585 59.510 58.000 -0.125 0.000 1.224 145 F CB -0.525 38.478 39.000 0.005 0.000 0.991 145 F HN 0.319 nan 8.300 nan 0.000 0.471 146 F N -1.926 118.338 119.950 0.523 0.000 2.710 146 F HA 0.128 4.655 4.527 0.001 0.000 0.298 146 F C 1.159 177.157 175.800 0.330 0.000 1.137 146 F CA 0.174 58.472 58.000 0.497 0.000 1.444 146 F CB -0.826 38.292 39.000 0.197 0.000 1.111 146 F HN -0.119 nan 8.300 nan 0.000 0.580 147 L N -0.014 121.338 121.223 0.214 0.000 2.558 147 L HA 0.107 4.447 4.340 0.000 0.000 0.225 147 L C 0.285 177.225 176.870 0.117 0.000 1.128 147 L CA -0.449 54.497 54.840 0.177 0.000 0.868 147 L CB -1.574 40.533 42.059 0.079 0.000 1.006 147 L HN 0.307 nan 8.230 nan 0.000 0.454 148 Y N 0.376 120.659 120.300 -0.029 0.000 2.810 148 Y HA -0.119 4.431 4.550 0.000 0.000 0.332 148 Y C 1.419 177.183 175.900 -0.226 0.000 1.243 148 Y CA 0.716 58.731 58.100 -0.142 0.000 1.537 148 Y CB 0.358 38.615 38.460 -0.339 0.000 1.265 148 Y HN 0.061 nan 8.280 nan 0.000 0.572 149 R N 2.170 122.173 120.500 -0.829 0.000 2.243 149 R HA 0.244 4.584 4.340 0.000 0.000 0.193 149 R C -0.475 175.268 176.300 -0.930 0.000 0.933 149 R CA 0.726 56.411 56.100 -0.692 0.000 1.105 149 R CB 0.517 30.615 30.300 -0.336 0.000 1.169 149 R HN 0.709 nan 8.270 nan 0.000 0.599 150 S N -1.457 113.607 115.700 -1.061 0.000 2.615 150 S HA 0.689 5.160 4.470 0.000 0.000 0.268 150 S C -0.119 174.307 174.600 -0.289 0.000 1.146 150 S CA -0.442 57.387 58.200 -0.619 0.000 0.818 150 S CB 1.551 64.575 63.200 -0.293 0.000 1.111 150 S HN 0.504 nan 8.310 nan 0.000 0.465 151 G N -0.456 108.314 108.800 -0.048 0.000 2.587 151 G HA2 0.057 4.017 3.960 0.000 0.000 0.212 151 G HA3 0.057 4.017 3.960 0.000 0.000 0.212 151 G C -0.974 174.033 174.900 0.179 0.000 1.327 151 G CA -0.435 44.695 45.100 0.049 0.000 0.898 151 G HN 1.781 nan 8.290 nan 0.000 0.551 152 V N 1.063 121.066 119.914 0.149 0.000 2.348 152 V HA 0.434 4.554 4.120 0.000 0.000 0.270 152 V C 0.205 176.462 176.094 0.271 0.000 1.037 152 V CA -0.334 62.074 62.300 0.180 0.000 0.872 152 V CB 0.908 32.814 31.823 0.139 0.000 1.002 152 V HN 0.848 nan 8.190 nan 0.000 0.464 153 Y N 6.620 127.033 120.300 0.189 0.000 2.496 153 Y HA 0.364 4.915 4.550 0.001 0.000 0.334 153 Y C -0.724 175.318 175.900 0.238 0.000 1.080 153 Y CA -0.252 57.972 58.100 0.206 0.000 1.355 153 Y CB 0.208 38.685 38.460 0.028 0.000 1.193 153 Y HN 0.632 nan 8.280 nan 0.000 0.523 154 Y N 5.515 125.545 120.300 -0.449 0.000 2.442 154 Y HA 0.487 5.037 4.550 0.000 0.000 0.344 154 Y C -1.562 174.048 175.900 -0.484 0.000 0.976 154 Y CA -1.058 56.721 58.100 -0.534 0.000 1.040 154 Y CB 1.503 39.739 38.460 -0.373 0.000 1.228 154 Y HN 0.639 nan 8.280 nan 0.000 0.451 155 E N 8.384 128.053 120.200 -0.885 0.000 2.373 155 E HA 0.439 4.790 4.350 0.000 0.000 0.251 155 E C -2.495 173.724 176.600 -0.635 0.000 0.923 155 E CA -2.787 53.233 56.400 -0.633 0.000 0.798 155 E CB 1.579 30.974 29.700 -0.507 0.000 1.303 155 E HN 0.361 nan 8.360 nan 0.000 0.412 156 P HA -0.182 nan 4.420 nan 0.000 0.218 156 P C 0.478 177.679 177.300 -0.164 0.000 1.152 156 P CA 1.301 64.273 63.100 -0.213 0.000 0.857 156 P CB 0.248 31.935 31.700 -0.022 0.000 0.787 157 S N -2.538 113.043 115.700 -0.198 0.000 2.593 157 S HA 0.034 4.505 4.470 0.000 0.000 0.217 157 S C 1.037 175.495 174.600 -0.236 0.000 0.966 157 S CA -0.304 57.817 58.200 -0.132 0.000 0.914 157 S CB -1.153 62.030 63.200 -0.028 0.000 0.776 157 S HN 0.152 nan 8.310 nan 0.000 0.523 158 c N 3.957 122.284 118.600 -0.455 0.000 2.679 158 c HA 0.448 5.019 4.570 0.000 0.000 0.417 158 c C 1.406 175.417 174.090 -0.132 0.000 1.302 158 c CA 0.031 56.101 56.329 -0.431 0.000 1.973 158 c CB -0.184 41.984 42.510 -0.570 0.000 2.715 158 c HN 0.668 nan 8.230 nan 0.000 0.628 159 T N 1.813 116.370 114.554 0.006 0.000 2.940 159 T HA 0.365 4.716 4.350 0.000 0.000 0.288 159 T C 0.240 174.955 174.700 0.025 0.000 1.045 159 T CA -0.522 61.602 62.100 0.038 0.000 1.018 159 T CB 1.287 70.207 68.868 0.087 0.000 1.151 159 T HN 0.714 nan 8.240 nan 0.000 0.529 160 Q N 0.035 119.872 119.800 0.062 0.000 2.403 160 Q HA 0.156 4.496 4.340 0.000 0.000 0.203 160 Q C -0.247 175.822 176.000 0.116 0.000 0.932 160 Q CA 0.124 55.968 55.803 0.068 0.000 0.945 160 Q CB -0.133 28.682 28.738 0.130 0.000 1.045 160 Q HN 0.625 nan 8.270 nan 0.000 0.511 161 N N 1.073 119.847 118.700 0.123 0.000 2.420 161 N HA 0.171 4.911 4.740 0.000 0.000 0.249 161 N C -0.593 174.983 175.510 0.111 0.000 1.033 161 N CA -0.428 52.715 53.050 0.154 0.000 0.944 161 N CB 1.540 40.102 38.487 0.126 0.000 1.113 161 N HN -0.031 nan 8.380 nan 0.000 0.502 162 V N 0.929 120.930 119.914 0.145 0.000 2.732 162 V HA 0.450 4.571 4.120 0.000 0.000 0.297 162 V C 0.391 176.514 176.094 0.048 0.000 1.060 162 V CA -0.354 61.999 62.300 0.089 0.000 1.038 162 V CB 1.484 33.386 31.823 0.131 0.000 1.003 162 V HN 0.890 nan 8.190 nan 0.000 0.481 163 N N 0.063 118.773 118.700 0.017 0.000 2.036 163 N HA 0.209 4.950 4.740 0.000 0.000 0.228 163 N C -0.390 175.153 175.510 0.056 0.000 1.368 163 N CA -0.161 52.892 53.050 0.006 0.000 0.846 163 N CB -0.094 38.389 38.487 -0.006 0.000 1.145 163 N HN 0.940 nan 8.380 nan 0.000 0.502 164 H N -0.174 118.840 119.070 -0.093 0.000 2.877 164 H HA 0.672 5.228 4.556 0.000 0.000 0.347 164 H C -0.593 174.672 175.328 -0.106 0.000 1.042 164 H CA -0.707 55.273 56.048 -0.113 0.000 1.276 164 H CB 1.509 31.148 29.762 -0.205 0.000 1.681 164 H HN 0.228 nan 8.280 nan 0.000 0.521 165 G N 3.361 111.904 108.800 -0.429 0.000 2.353 165 G HA2 0.531 4.491 3.960 0.000 0.000 0.284 165 G HA3 0.531 4.491 3.960 0.000 0.000 0.284 165 G C -0.610 174.004 174.900 -0.476 0.000 1.172 165 G CA 0.162 45.072 45.100 -0.317 0.000 0.854 165 G HN 0.746 nan 8.290 nan 0.000 0.485 166 V N 0.422 120.181 119.914 -0.258 0.000 3.165 166 V HA 0.722 4.842 4.120 0.000 0.000 0.309 166 V C -0.785 175.263 176.094 -0.076 0.000 1.267 166 V CA -1.352 60.828 62.300 -0.199 0.000 1.067 166 V CB 1.879 33.624 31.823 -0.131 0.000 1.082 166 V HN 0.638 nan 8.190 nan 0.000 0.451 167 L N 1.338 122.544 121.223 -0.028 0.000 2.349 167 L HA 0.607 4.948 4.340 0.000 0.000 0.278 167 L C -0.917 176.016 176.870 0.106 0.000 0.996 167 L CA -0.805 54.059 54.840 0.039 0.000 0.825 167 L CB 1.966 44.051 42.059 0.043 0.000 1.243 167 L HN 0.691 nan 8.230 nan 0.000 0.412 168 V N 5.856 125.837 119.914 0.111 0.000 2.387 168 V HA 0.025 4.145 4.120 0.000 0.000 0.260 168 V C 1.024 177.279 176.094 0.268 0.000 1.054 168 V CA -0.106 62.308 62.300 0.190 0.000 0.967 168 V CB 1.150 33.023 31.823 0.084 0.000 1.036 168 V HN 0.703 nan 8.190 nan 0.000 0.481 169 V N 2.172 122.297 119.914 0.350 0.000 3.621 169 V HA 0.777 4.897 4.120 0.000 0.000 0.285 169 V C 0.754 177.128 176.094 0.468 0.000 1.346 169 V CA 0.819 63.365 62.300 0.410 0.000 1.104 169 V CB -0.232 31.830 31.823 0.399 0.000 0.913 169 V HN 0.916 nan 8.190 nan 0.000 0.432 170 G N -0.118 108.937 108.800 0.426 0.000 2.325 170 G HA2 0.540 4.500 3.960 0.000 0.000 0.295 170 G HA3 0.540 4.500 3.960 0.000 0.000 0.295 170 G C -1.591 173.560 174.900 0.420 0.000 1.274 170 G CA -0.129 45.146 45.100 0.292 0.000 0.857 170 G HN 0.927 nan 8.290 nan 0.000 0.499 171 Y N -2.427 117.944 120.300 0.119 0.000 2.689 171 Y HA 0.884 5.434 4.550 0.000 0.000 0.333 171 Y C 0.230 175.882 175.900 -0.414 0.000 1.208 171 Y CA -0.567 57.450 58.100 -0.138 0.000 1.055 171 Y CB 1.195 39.506 38.460 -0.249 0.000 1.304 171 Y HN 1.901 nan 8.280 nan 0.000 0.455 172 G N 0.051 108.402 108.800 -0.748 0.000 2.364 172 G HA2 0.445 4.406 3.960 0.000 0.000 0.286 172 G HA3 0.445 4.406 3.960 0.000 0.000 0.286 172 G C -2.457 171.881 174.900 -0.937 0.000 1.241 172 G CA -0.388 44.267 45.100 -0.743 0.000 0.887 172 G HN 1.182 nan 8.290 nan 0.000 0.484 173 D N -0.908 119.256 120.400 -0.394 0.000 2.645 173 D HA 0.452 5.092 4.640 0.000 0.000 0.228 173 D C -1.200 175.263 176.300 0.273 0.000 1.148 173 D CA -0.602 53.363 54.000 -0.058 0.000 0.860 173 D CB 2.577 43.337 40.800 -0.067 0.000 1.548 173 D HN 0.503 nan 8.370 nan 0.000 0.460 174 L N 1.964 123.365 121.223 0.297 0.000 2.313 174 L HA 0.203 4.543 4.340 0.000 0.000 0.273 174 L C -0.564 176.355 176.870 0.081 0.000 1.028 174 L CA -0.471 54.473 54.840 0.174 0.000 0.871 174 L CB -0.288 41.844 42.059 0.121 0.000 1.242 174 L HN 0.416 nan 8.230 nan 0.000 0.434 175 N N 3.760 122.490 118.700 0.049 0.000 2.727 175 N HA -0.218 4.522 4.740 0.000 0.000 0.249 175 N C 0.860 176.375 175.510 0.007 0.000 1.048 175 N CA 1.233 54.295 53.050 0.019 0.000 0.714 175 N CB -1.250 37.244 38.487 0.011 0.000 0.959 175 N HN 1.053 nan 8.380 nan 0.000 0.544 176 G N -1.802 107.001 108.800 0.005 0.000 2.254 176 G HA2 -0.319 3.642 3.960 0.000 0.000 0.225 176 G HA3 -0.319 3.642 3.960 0.000 0.000 0.225 176 G C -0.102 174.786 174.900 -0.020 0.000 1.003 176 G CA 0.255 45.345 45.100 -0.016 0.000 0.622 176 G HN 0.311 nan 8.290 nan 0.000 0.507 177 K N 2.433 122.838 120.400 0.008 0.000 2.315 177 K HA 0.316 4.636 4.320 0.000 0.000 0.291 177 K C 0.480 177.112 176.600 0.053 0.000 1.074 177 K CA -0.024 56.272 56.287 0.015 0.000 0.936 177 K CB 0.738 33.260 32.500 0.035 0.000 1.049 177 K HN 0.627 nan 8.250 nan 0.000 0.471 178 E N 2.418 122.595 120.200 -0.038 0.000 2.383 178 E HA 0.118 4.469 4.350 0.000 0.000 0.264 178 E C -0.460 176.103 176.600 -0.061 0.000 1.050 178 E CA -0.085 56.230 56.400 -0.140 0.000 0.896 178 E CB 0.481 30.043 29.700 -0.230 0.000 0.982 178 E HN 0.412 nan 8.360 nan 0.000 0.424 179 Y N -1.350 118.851 120.300 -0.166 0.000 2.597 179 Y HA 0.509 5.059 4.550 0.000 0.000 0.340 179 Y C -1.746 174.048 175.900 -0.177 0.000 1.097 179 Y CA -1.713 56.325 58.100 -0.102 0.000 1.037 179 Y CB 0.614 39.102 38.460 0.047 0.000 1.305 179 Y HN 0.432 nan 8.280 nan 0.000 0.463 180 W N 3.374 124.904 121.300 0.384 0.000 2.390 180 W HA 0.567 5.227 4.660 0.001 0.000 0.312 180 W C -0.816 175.982 176.519 0.465 0.000 1.123 180 W CA -0.846 56.712 57.345 0.354 0.000 1.202 180 W CB 1.692 31.308 29.460 0.261 0.000 1.251 180 W HN 0.535 nan 8.180 nan 0.000 0.511 181 L N 5.533 127.172 121.223 0.693 0.000 2.325 181 L HA 0.441 4.782 4.340 0.000 0.000 0.284 181 L C -0.636 176.515 176.870 0.467 0.000 1.089 181 L CA -0.131 55.023 54.840 0.524 0.000 0.836 181 L CB 0.028 42.344 42.059 0.428 0.000 1.184 181 L HN 0.201 nan 8.230 nan 0.000 0.444 182 V N 5.629 125.794 119.914 0.419 0.000 2.459 182 V HA 0.388 4.509 4.120 0.000 0.000 0.295 182 V C 0.060 176.337 176.094 0.305 0.000 1.029 182 V CA -0.895 61.603 62.300 0.330 0.000 0.874 182 V CB 1.599 33.575 31.823 0.254 0.000 0.985 182 V HN 0.675 nan 8.190 nan 0.000 0.438 183 K N 4.392 124.885 120.400 0.154 0.000 2.248 183 K HA 0.356 4.676 4.320 0.000 0.000 0.281 183 K C -0.166 176.301 176.600 -0.221 0.000 1.054 183 K CA -0.201 55.935 56.287 -0.250 0.000 0.903 183 K CB 0.686 33.088 32.500 -0.163 0.000 1.077 183 K HN 0.831 nan 8.250 nan 0.000 0.474 184 N N 0.498 119.025 118.700 -0.288 0.000 2.502 184 N HA 0.171 4.912 4.740 0.000 0.000 0.280 184 N C -0.563 174.717 175.510 -0.383 0.000 1.223 184 N CA -0.651 52.199 53.050 -0.333 0.000 0.966 184 N CB 1.018 39.257 38.487 -0.413 0.000 1.203 184 N HN 0.539 nan 8.380 nan 0.000 0.565 185 S N 0.005 115.407 115.700 -0.495 0.000 2.592 185 S HA 0.265 4.735 4.470 0.000 0.000 0.243 185 S C -0.789 173.635 174.600 -0.294 0.000 1.160 185 S CA -0.771 57.100 58.200 -0.548 0.000 1.145 185 S CB -0.305 62.370 63.200 -0.874 0.000 0.909 185 S HN 0.555 nan 8.310 nan 0.000 0.487 186 W N 2.279 123.442 121.300 -0.228 0.000 2.862 186 W HA 0.593 5.253 4.660 -0.000 0.000 0.426 186 W C 1.109 177.733 176.519 0.174 0.000 0.950 186 W CA -0.526 56.787 57.345 -0.054 0.000 2.150 186 W CB -0.357 28.977 29.460 -0.210 0.000 1.161 186 W HN 0.754 nan 8.180 nan 0.000 0.696 187 G N 0.645 109.590 108.800 0.241 0.000 2.828 187 G HA2 -0.305 3.655 3.960 0.000 0.000 0.463 187 G HA3 -0.305 3.655 3.960 0.000 0.000 0.463 187 G C 0.594 175.514 174.900 0.033 0.000 1.394 187 G CA -0.181 44.926 45.100 0.011 0.000 0.862 187 G HN 0.316 nan 8.290 nan 0.000 0.540 188 H N 0.330 119.449 119.070 0.082 0.000 2.524 188 H HA -0.003 4.553 4.556 0.000 0.000 0.282 188 H C 2.484 177.874 175.328 0.103 0.000 1.016 188 H CA 1.480 57.584 56.048 0.093 0.000 1.270 188 H CB -0.026 29.770 29.762 0.055 0.000 1.394 188 H HN 0.556 nan 8.280 nan 0.000 0.568 189 N N 0.012 118.830 118.700 0.196 0.000 2.290 189 N HA -0.054 4.686 4.740 0.000 0.000 0.179 189 N C 0.390 176.011 175.510 0.185 0.000 1.016 189 N CA -0.220 52.917 53.050 0.145 0.000 0.871 189 N CB 0.110 38.645 38.487 0.079 0.000 0.987 189 N HN 0.067 nan 8.380 nan 0.000 0.431 190 F N 2.443 122.478 119.950 0.143 0.000 2.602 190 F HA 0.110 4.637 4.527 0.000 0.000 0.385 190 F C 1.415 177.324 175.800 0.182 0.000 1.063 190 F CA 0.455 58.572 58.000 0.197 0.000 1.233 190 F CB -0.131 39.062 39.000 0.322 0.000 1.067 190 F HN 0.276 nan 8.300 nan 0.000 0.564 191 G N 5.427 113.847 108.800 -0.632 0.000 2.596 191 G HA2 -0.349 3.611 3.960 0.000 0.000 0.295 191 G HA3 -0.349 3.611 3.960 0.000 0.000 0.295 191 G C -0.187 174.583 174.900 -0.216 0.000 1.240 191 G CA 0.450 45.212 45.100 -0.562 0.000 0.985 191 G HN 0.823 nan 8.290 nan 0.000 0.555 192 E N 1.919 122.098 120.200 -0.035 0.000 1.892 192 E HA 0.374 4.724 4.350 0.000 0.000 0.271 192 E C -0.081 176.614 176.600 0.158 0.000 1.146 192 E CA 0.034 56.455 56.400 0.034 0.000 1.096 192 E CB 0.189 29.923 29.700 0.057 0.000 1.155 192 E HN 0.393 nan 8.360 nan 0.000 0.458 193 E N 1.025 121.307 120.200 0.135 0.000 2.320 193 E HA -0.253 4.098 4.350 0.000 0.000 0.234 193 E C 0.763 177.590 176.600 0.379 0.000 1.183 193 E CA 1.105 57.638 56.400 0.221 0.000 0.713 193 E CB -1.750 28.050 29.700 0.167 0.000 1.226 193 E HN 1.009 nan 8.360 nan 0.000 0.382 194 G N -1.625 107.366 108.800 0.318 0.000 2.175 194 G HA2 -0.347 3.614 3.960 0.000 0.000 0.244 194 G HA3 -0.347 3.614 3.960 0.000 0.000 0.244 194 G C -0.103 174.884 174.900 0.145 0.000 0.982 194 G CA 0.373 45.639 45.100 0.276 0.000 0.641 194 G HN 0.259 nan 8.290 nan 0.000 0.527 195 Y N -0.575 119.856 120.300 0.219 0.000 2.549 195 Y HA 0.797 5.348 4.550 0.000 0.000 0.339 195 Y C 0.336 176.305 175.900 0.116 0.000 1.053 195 Y CA -1.055 57.156 58.100 0.185 0.000 1.105 195 Y CB 1.866 40.407 38.460 0.135 0.000 1.258 195 Y HN 0.251 nan 8.280 nan 0.000 0.478 196 I N 1.960 122.659 120.570 0.215 0.000 2.534 196 I HA 0.476 4.647 4.170 0.000 0.000 0.288 196 I C -1.216 174.891 176.117 -0.017 0.000 1.077 196 I CA -0.822 60.383 61.300 -0.159 0.000 1.051 196 I CB 1.154 38.803 38.000 -0.585 0.000 1.234 196 I HN 0.598 nan 8.210 nan 0.000 0.425 197 R N 8.044 128.525 120.500 -0.032 0.000 2.196 197 R HA 0.533 4.873 4.340 0.000 0.000 0.340 197 R C -0.983 175.405 176.300 0.146 0.000 1.043 197 R CA -0.279 55.844 56.100 0.038 0.000 0.883 197 R CB 1.092 31.198 30.300 -0.324 0.000 1.078 197 R HN 0.585 nan 8.270 nan 0.000 0.462 198 M N 1.884 121.687 119.600 0.338 0.000 2.364 198 M HA 0.347 4.828 4.480 0.000 0.000 0.334 198 M C 0.144 176.723 176.300 0.465 0.000 1.107 198 M CA -0.865 54.707 55.300 0.453 0.000 0.988 198 M CB 2.144 35.060 32.600 0.526 0.000 1.673 198 M HN 0.600 nan 8.290 nan 0.000 0.441 199 A N 3.184 126.224 122.820 0.367 0.000 2.591 199 A HA 0.041 4.361 4.320 0.000 0.000 0.244 199 A C 0.022 177.756 177.584 0.249 0.000 1.031 199 A CA 0.709 52.859 52.037 0.189 0.000 0.767 199 A CB -0.102 18.851 19.000 -0.078 0.000 0.942 199 A HN 0.906 nan 8.150 nan 0.000 0.514 200 R N 2.671 123.186 120.500 0.024 0.000 2.664 200 R HA 0.375 4.715 4.340 0.000 0.000 0.286 200 R C -0.200 176.050 176.300 -0.082 0.000 0.967 200 R CA -0.566 55.432 56.100 -0.170 0.000 0.933 200 R CB 0.527 30.300 30.300 -0.878 0.000 1.146 200 R HN 0.819 nan 8.270 nan 0.000 0.468 201 N N 2.391 121.097 118.700 0.011 0.000 2.727 201 N HA -0.158 4.582 4.740 0.000 0.000 0.249 201 N C -1.204 174.326 175.510 0.033 0.000 1.048 201 N CA 0.925 53.985 53.050 0.017 0.000 0.714 201 N CB -0.432 38.015 38.487 -0.068 0.000 0.959 201 N HN 0.621 nan 8.380 nan 0.000 0.544 202 K N -0.147 120.314 120.400 0.102 0.000 3.202 202 K HA 0.331 4.651 4.320 0.000 0.000 0.206 202 K C 0.862 177.575 176.600 0.188 0.000 1.142 202 K CA 0.256 56.608 56.287 0.109 0.000 0.979 202 K CB 0.193 32.744 32.500 0.085 0.000 0.863 202 K HN 0.405 nan 8.250 nan 0.000 0.479 203 G N 2.586 111.476 108.800 0.149 0.000 2.256 203 G HA2 -0.306 3.654 3.960 0.000 0.000 0.272 203 G HA3 -0.306 3.654 3.960 0.000 0.000 0.272 203 G C 0.109 175.102 174.900 0.154 0.000 1.076 203 G CA 0.306 45.492 45.100 0.142 0.000 0.882 203 G HN 0.527 nan 8.290 nan 0.000 0.497 204 N N -0.555 118.241 118.700 0.160 0.000 2.708 204 N HA -0.227 4.513 4.740 0.000 0.000 0.255 204 N C 0.121 175.719 175.510 0.147 0.000 1.046 204 N CA 1.404 54.524 53.050 0.117 0.000 0.715 204 N CB -1.704 36.786 38.487 0.006 0.000 0.895 204 N HN 0.993 nan 8.380 nan 0.000 0.545 205 H N 0.982 120.137 119.070 0.142 0.000 2.929 205 H HA 0.151 4.707 4.556 0.000 0.000 0.317 205 H C 0.910 176.307 175.328 0.115 0.000 1.031 205 H CA 1.374 57.502 56.048 0.133 0.000 1.466 205 H CB 0.249 30.135 29.762 0.207 0.000 1.482 205 H HN 0.614 nan 8.280 nan 0.000 0.561 206 c N 3.225 121.593 118.600 -0.386 0.000 4.265 206 c HA -0.203 4.367 4.570 0.000 0.000 0.287 206 c C 1.639 175.682 174.090 -0.078 0.000 1.451 206 c CA 0.990 57.181 56.329 -0.230 0.000 1.966 206 c CB -2.419 39.975 42.510 -0.192 0.000 1.302 206 c HN 1.256 nan 8.230 nan 0.000 0.794 207 G N -0.422 108.342 108.800 -0.060 0.000 2.179 207 G HA2 -0.360 3.600 3.960 0.000 0.000 0.257 207 G HA3 -0.360 3.600 3.960 0.000 0.000 0.257 207 G C 0.608 175.432 174.900 -0.126 0.000 1.010 207 G CA 0.574 45.615 45.100 -0.099 0.000 0.736 207 G HN 1.010 nan 8.290 nan 0.000 0.513 208 I N -0.156 120.370 120.570 -0.074 0.000 2.248 208 I HA -0.013 4.157 4.170 0.000 0.000 0.248 208 I C 2.400 178.379 176.117 -0.231 0.000 1.107 208 I CA 2.396 63.628 61.300 -0.114 0.000 1.373 208 I CB 0.030 37.993 38.000 -0.062 0.000 1.055 208 I HN 0.444 nan 8.210 nan 0.000 0.418 209 A N -1.204 121.467 122.820 -0.249 0.000 2.460 209 A HA 0.212 4.533 4.320 0.000 0.000 0.258 209 A C 1.948 179.255 177.584 -0.461 0.000 1.300 209 A CA 0.258 52.117 52.037 -0.297 0.000 0.913 209 A CB -0.214 18.663 19.000 -0.206 0.000 1.031 209 A HN 0.373 nan 8.150 nan 0.000 0.512 210 S N -0.212 115.123 115.700 -0.609 0.000 2.345 210 S HA 0.032 4.503 4.470 0.000 0.000 0.220 210 S C 0.019 173.909 174.600 -1.184 0.000 1.031 210 S CA 1.171 58.618 58.200 -1.254 0.000 0.996 210 S CB -0.249 62.400 63.200 -0.918 0.000 0.882 210 S HN 0.552 nan 8.310 nan 0.000 0.445 211 F N 1.533 121.402 119.950 -0.135 0.000 2.710 211 F HA 0.425 4.952 4.527 0.000 0.000 0.345 211 F C -2.947 172.855 175.800 0.004 0.000 1.362 211 F CA -2.568 55.427 58.000 -0.008 0.000 1.175 211 F CB 0.702 39.736 39.000 0.057 0.000 1.561 211 F HN -0.051 nan 8.300 nan 0.000 0.593 212 P HA 0.434 nan 4.420 nan 0.000 0.278 212 P C -0.415 176.998 177.300 0.188 0.000 1.238 212 P CA -0.239 62.919 63.100 0.097 0.000 0.794 212 P CB 1.630 33.340 31.700 0.017 0.000 0.955 213 S N 0.999 116.839 115.700 0.234 0.000 2.570 213 S HA 0.805 5.275 4.470 0.000 0.000 0.270 213 S C -1.582 173.215 174.600 0.328 0.000 1.149 213 S CA -0.806 57.559 58.200 0.275 0.000 0.837 213 S CB 1.188 64.591 63.200 0.338 0.000 1.124 213 S HN 0.532 nan 8.310 nan 0.000 0.465 214 Y N -1.473 118.866 120.300 0.064 0.000 2.544 214 Y HA 0.893 5.443 4.550 0.000 0.000 0.342 214 Y C -3.434 172.217 175.900 -0.415 0.000 1.062 214 Y CA -2.414 55.604 58.100 -0.137 0.000 1.023 214 Y CB 1.320 39.737 38.460 -0.072 0.000 1.308 214 Y HN 0.589 nan 8.280 nan 0.000 0.457 215 P HA 0.454 nan 4.420 nan 0.000 0.283 215 P C -1.323 175.866 177.300 -0.185 0.000 1.278 215 P CA -0.347 62.369 63.100 -0.640 0.000 0.834 215 P CB 2.362 33.553 31.700 -0.849 0.000 1.150 216 E N -0.195 119.919 120.200 -0.144 0.000 2.340 216 E HA 0.516 4.866 4.350 0.000 0.000 0.273 216 E C -0.456 176.116 176.600 -0.046 0.000 0.891 216 E CA -0.727 55.646 56.400 -0.045 0.000 0.757 216 E CB 1.982 31.678 29.700 -0.007 0.000 1.231 216 E HN 0.343 nan 8.360 nan 0.000 0.439 217 I N 0.000 120.555 120.570 -0.025 0.000 2.984 217 I HA 0.000 4.170 4.170 0.000 0.000 0.288 217 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 217 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 217 I HN 0.000 nan 8.210 nan 0.000 0.494