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 1p7k_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVKLLESGPE LVKPGASVKM ScKASGYTFT SYVMHWVKQK PGQGLEWIGY DATA SEQUENCE IPYNDGTKYN EKFKGKATLT SDKSSSTAYM ELTSEDSAVY YcVRGGYRPM DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPGSXX XXNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPRD 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.958 176.000 -0.069 0.000 1.003 1 Q CA 0.000 55.784 55.803 -0.032 0.000 1.022 1 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 2 V N 2.984 122.816 119.914 -0.136 0.000 2.617 2 V HA 0.224 4.344 4.120 -0.000 0.000 0.304 2 V C 0.409 176.273 176.094 -0.383 0.000 1.040 2 V CA 0.736 62.870 62.300 -0.276 0.000 1.149 2 V CB 0.472 31.947 31.823 -0.581 0.000 0.914 2 V HN 0.729 nan 8.190 nan 0.000 0.487 3 K N 4.679 124.930 120.400 -0.248 0.000 2.527 3 K HA 0.669 4.989 4.320 -0.000 0.000 0.260 3 K C -1.873 174.707 176.600 -0.034 0.000 0.937 3 K CA -0.831 55.381 56.287 -0.125 0.000 0.826 3 K CB 1.900 34.383 32.500 -0.029 0.000 1.359 3 K HN 0.563 nan 8.250 nan 0.000 0.434 4 L N 4.541 125.820 121.223 0.092 0.000 2.372 4 L HA 0.421 4.761 4.340 -0.000 0.000 0.274 4 L C -1.065 175.859 176.870 0.089 0.000 0.988 4 L CA -1.122 53.781 54.840 0.105 0.000 0.833 4 L CB 1.638 43.805 42.059 0.180 0.000 1.236 4 L HN 0.478 nan 8.230 nan 0.000 0.410 5 L N 5.277 126.522 121.223 0.036 0.000 2.264 5 L HA 0.372 4.712 4.340 -0.000 0.000 0.287 5 L C 0.242 177.135 176.870 0.038 0.000 1.039 5 L CA -0.028 54.832 54.840 0.034 0.000 0.829 5 L CB 0.730 42.792 42.059 0.004 0.000 1.211 5 L HN 0.540 nan 8.230 nan 0.000 0.427 6 E N 3.286 123.525 120.200 0.065 0.000 2.283 6 E HA 0.358 4.708 4.350 -0.000 0.000 0.271 6 E C -0.583 176.064 176.600 0.079 0.000 1.031 6 E CA -0.476 55.975 56.400 0.085 0.000 0.868 6 E CB 1.201 30.966 29.700 0.110 0.000 1.094 6 E HN 0.623 nan 8.360 nan 0.000 0.401 7 S N 1.348 117.106 115.700 0.097 0.000 2.608 7 S HA 0.461 4.931 4.470 -0.000 0.000 0.261 7 S C 0.857 175.503 174.600 0.077 0.000 1.314 7 S CA -0.365 57.885 58.200 0.083 0.000 0.992 7 S CB 0.581 63.841 63.200 0.099 0.000 0.935 7 S HN 0.733 nan 8.310 nan 0.000 0.564 8 G N 0.665 109.501 108.800 0.060 0.000 2.634 8 G HA2 0.470 4.430 3.960 -0.000 0.000 0.255 8 G HA3 0.470 4.430 3.960 -0.000 0.000 0.255 8 G C -2.418 172.514 174.900 0.053 0.000 1.205 8 G CA -1.481 43.648 45.100 0.049 0.000 0.884 8 G HN 0.669 nan 8.290 nan 0.000 0.549 9 P HA 0.098 nan 4.420 nan 0.000 0.266 9 P C -0.649 176.679 177.300 0.047 0.000 1.193 9 P CA 0.307 63.434 63.100 0.045 0.000 0.770 9 P CB 1.004 32.718 31.700 0.023 0.000 0.836 10 E N 1.613 121.851 120.200 0.063 0.000 2.195 10 E HA 0.471 4.821 4.350 -0.000 0.000 0.271 10 E C -0.783 175.861 176.600 0.074 0.000 0.923 10 E CA -0.872 55.566 56.400 0.062 0.000 0.790 10 E CB 1.951 31.688 29.700 0.062 0.000 1.155 10 E HN 0.277 nan 8.360 nan 0.000 0.402 11 L N 3.712 124.980 121.223 0.075 0.000 2.457 11 L HA 0.382 4.722 4.340 -0.000 0.000 0.266 11 L C -1.059 175.877 176.870 0.110 0.000 0.979 11 L CA -0.799 54.106 54.840 0.107 0.000 0.857 11 L CB 1.207 43.321 42.059 0.092 0.000 1.213 11 L HN 0.352 nan 8.230 nan 0.000 0.418 12 V N 1.623 121.607 119.914 0.117 0.000 3.167 12 V HA 0.760 4.880 4.120 -0.000 0.000 0.310 12 V C -0.409 175.739 176.094 0.089 0.000 1.207 12 V CA -1.044 61.310 62.300 0.089 0.000 1.059 12 V CB 1.948 33.806 31.823 0.059 0.000 1.079 12 V HN 0.567 nan 8.190 nan 0.000 0.446 13 K N 1.081 121.517 120.400 0.059 0.000 2.095 13 K HA 0.667 4.987 4.320 -0.000 0.000 0.252 13 K C -2.796 173.821 176.600 0.029 0.000 0.977 13 K CA -2.140 54.170 56.287 0.039 0.000 0.900 13 K CB 0.780 33.294 32.500 0.023 0.000 1.060 13 K HN 0.540 nan 8.250 nan 0.000 0.449 14 P HA 0.022 nan 4.420 nan 0.000 0.265 14 P C 0.420 177.724 177.300 0.007 0.000 1.193 14 P CA 0.950 64.058 63.100 0.013 0.000 0.765 14 P CB 0.641 32.342 31.700 0.003 0.000 0.823 15 G N 1.346 110.149 108.800 0.005 0.000 2.258 15 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.233 15 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.233 15 G C 0.558 175.456 174.900 -0.003 0.000 1.006 15 G CA 0.085 45.184 45.100 -0.002 0.000 0.620 15 G HN 0.834 nan 8.290 nan 0.000 0.511 16 A N -0.109 122.713 122.820 0.003 0.000 2.292 16 A HA 0.813 5.133 4.320 -0.000 0.000 0.265 16 A C 0.684 178.263 177.584 -0.008 0.000 1.133 16 A CA 1.153 53.191 52.037 0.000 0.000 0.807 16 A CB 0.581 19.587 19.000 0.010 0.000 1.102 16 A HN 1.162 nan 8.150 nan 0.000 0.502 17 S N -2.033 113.658 115.700 -0.015 0.000 2.599 17 S HA 0.681 5.151 4.470 -0.000 0.000 0.294 17 S C -0.763 173.818 174.600 -0.032 0.000 1.094 17 S CA -0.066 58.115 58.200 -0.031 0.000 0.931 17 S CB 1.718 64.894 63.200 -0.040 0.000 1.093 17 S HN 1.556 nan 8.310 nan 0.000 0.488 18 V N -0.047 119.835 119.914 -0.053 0.000 2.925 18 V HA 0.781 4.901 4.120 -0.000 0.000 0.311 18 V C -1.120 174.927 176.094 -0.078 0.000 1.104 18 V CA -0.931 61.339 62.300 -0.050 0.000 0.954 18 V CB 1.837 33.633 31.823 -0.045 0.000 1.022 18 V HN 0.817 nan 8.190 nan 0.000 0.427 19 K N 4.578 124.949 120.400 -0.048 0.000 2.502 19 K HA 0.734 5.054 4.320 -0.000 0.000 0.254 19 K C -0.586 176.028 176.600 0.024 0.000 0.947 19 K CA -0.694 55.569 56.287 -0.041 0.000 0.834 19 K CB 1.702 34.181 32.500 -0.033 0.000 1.112 19 K HN 1.026 nan 8.250 nan 0.000 0.427 20 M N 1.059 120.659 119.600 0.001 0.000 2.598 20 M HA 0.585 5.065 4.480 -0.000 0.000 0.317 20 M C -0.610 175.797 176.300 0.179 0.000 1.201 20 M CA -0.548 54.805 55.300 0.088 0.000 0.971 20 M CB 1.885 34.535 32.600 0.083 0.000 1.657 20 M HN 0.505 nan 8.290 nan 0.000 0.470 21 S N 0.469 116.291 115.700 0.203 0.000 2.632 21 S HA 0.843 5.313 4.470 -0.000 0.000 0.289 21 S C -1.261 173.424 174.600 0.141 0.000 1.115 21 S CA -0.710 57.542 58.200 0.086 0.000 0.889 21 S CB 1.906 65.057 63.200 -0.082 0.000 1.116 21 S HN 0.924 nan 8.310 nan 0.000 0.486 22 c N 1.224 119.841 118.600 0.030 0.000 2.599 22 c HA 0.610 5.180 4.570 -0.000 0.000 0.354 22 c C -0.471 173.573 174.090 -0.077 0.000 1.092 22 c CA -0.690 55.646 56.329 0.012 0.000 1.280 22 c CB 0.961 43.460 42.510 -0.018 0.000 1.829 22 c HN 1.045 nan 8.230 nan 0.000 0.454 23 K N 2.736 123.085 120.400 -0.085 0.000 2.262 23 K HA 0.695 5.015 4.320 -0.000 0.000 0.282 23 K C 0.005 176.527 176.600 -0.130 0.000 1.066 23 K CA 0.002 56.199 56.287 -0.151 0.000 0.901 23 K CB 0.740 33.167 32.500 -0.122 0.000 1.089 23 K HN 0.820 nan 8.250 nan 0.000 0.476 24 A N 3.082 125.772 122.820 -0.216 0.000 2.304 24 A HA 0.616 4.936 4.320 -0.000 0.000 0.301 24 A C -0.672 176.732 177.584 -0.301 0.000 1.132 24 A CA -0.379 51.554 52.037 -0.175 0.000 0.819 24 A CB 0.771 19.715 19.000 -0.093 0.000 1.094 24 A HN 0.854 nan 8.150 nan 0.000 0.492 25 S N -0.190 115.367 115.700 -0.239 0.000 2.625 25 S HA 0.701 5.171 4.470 -0.000 0.000 0.271 25 S C 0.447 174.960 174.600 -0.146 0.000 1.161 25 S CA 0.203 58.265 58.200 -0.230 0.000 0.820 25 S CB 0.945 64.061 63.200 -0.140 0.000 1.137 25 S HN 2.609 nan 8.310 nan 0.000 0.470 26 G N -0.096 108.635 108.800 -0.115 0.000 2.184 26 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.264 26 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.264 26 G C -0.213 174.714 174.900 0.045 0.000 0.975 26 G CA 1.260 46.338 45.100 -0.036 0.000 0.642 26 G HN 2.166 nan 8.290 nan 0.000 0.536 27 Y N -2.656 117.574 120.300 -0.117 0.000 2.725 27 Y HA 0.694 5.244 4.550 -0.000 0.000 0.333 27 Y C -0.177 175.726 175.900 0.005 0.000 1.242 27 Y CA -0.877 57.163 58.100 -0.100 0.000 1.059 27 Y CB 0.299 38.596 38.460 -0.272 0.000 1.306 27 Y HN 0.153 nan 8.280 nan 0.000 0.454 28 T N 3.527 118.203 114.554 0.204 0.000 2.723 28 T HA 0.113 4.463 4.350 -0.000 0.000 0.297 28 T C 0.524 175.382 174.700 0.263 0.000 0.925 28 T CA -0.185 62.010 62.100 0.160 0.000 1.030 28 T CB 0.030 69.022 68.868 0.207 0.000 0.905 28 T HN 0.619 nan 8.240 nan 0.000 0.502 29 F N 4.051 123.905 119.950 -0.160 0.000 2.063 29 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 29 F C 2.625 178.546 175.800 0.201 0.000 1.109 29 F CA 2.351 60.313 58.000 -0.064 0.000 1.212 29 F CB -0.836 38.096 39.000 -0.115 0.000 0.973 29 F HN 0.621 nan 8.300 nan 0.000 0.480 30 T N -3.486 111.175 114.554 0.179 0.000 3.163 30 T HA -0.017 4.333 4.350 -0.000 0.000 0.260 30 T C 1.769 176.578 174.700 0.181 0.000 1.156 30 T CA 1.008 63.189 62.100 0.135 0.000 1.072 30 T CB -0.435 68.580 68.868 0.246 0.000 0.937 30 T HN 0.186 nan 8.240 nan 0.000 0.528 31 S N 0.120 115.957 115.700 0.229 0.000 2.556 31 S HA 0.316 4.786 4.470 -0.000 0.000 0.216 31 S C -0.702 173.842 174.600 -0.094 0.000 0.970 31 S CA -0.438 57.811 58.200 0.081 0.000 0.912 31 S CB -0.087 63.143 63.200 0.050 0.000 0.790 31 S HN 0.630 nan 8.310 nan 0.000 0.504 32 Y N 0.438 120.786 120.300 0.080 0.000 2.492 32 Y HA 0.498 5.048 4.550 -0.000 0.000 0.346 32 Y C -0.022 175.832 175.900 -0.077 0.000 0.997 32 Y CA -1.894 56.215 58.100 0.015 0.000 1.025 32 Y CB 0.914 39.371 38.460 -0.006 0.000 1.263 32 Y HN -0.108 nan 8.280 nan 0.000 0.454 33 V N 0.555 120.465 119.914 -0.007 0.000 2.953 33 V HA 0.555 4.675 4.120 -0.000 0.000 0.304 33 V C -0.212 175.808 176.094 -0.123 0.000 1.073 33 V CA -0.737 61.485 62.300 -0.131 0.000 1.064 33 V CB 1.355 32.926 31.823 -0.421 0.000 1.047 33 V HN 0.801 nan 8.190 nan 0.000 0.478 34 M N 3.847 123.392 119.600 -0.092 0.000 2.125 34 M HA 0.512 4.992 4.480 -0.000 0.000 0.321 34 M C -0.578 175.677 176.300 -0.075 0.000 0.983 34 M CA -0.060 55.189 55.300 -0.085 0.000 0.934 34 M CB 0.505 33.103 32.600 -0.004 0.000 1.542 34 M HN 0.884 nan 8.290 nan 0.000 0.424 35 H N 2.603 121.637 119.070 -0.059 0.000 2.495 35 H HA 0.417 4.973 4.556 -0.000 0.000 0.350 35 H C -1.373 173.830 175.328 -0.208 0.000 1.202 35 H CA 0.126 56.216 56.048 0.070 0.000 1.322 35 H CB 0.972 30.810 29.762 0.126 0.000 1.544 35 H HN 0.710 nan 8.280 nan 0.000 0.565 36 W N 0.401 121.734 121.300 0.054 0.000 2.883 36 W HA 0.467 5.127 4.660 -0.000 0.000 0.335 36 W C -1.020 175.475 176.519 -0.040 0.000 1.083 36 W CA -0.425 56.917 57.345 -0.006 0.000 1.233 36 W CB 1.527 30.950 29.460 -0.062 0.000 1.412 36 W HN 0.136 nan 8.180 nan 0.000 0.490 37 V N 2.817 122.910 119.914 0.299 0.000 2.789 37 V HA 0.471 4.590 4.120 -0.000 0.000 0.311 37 V C -0.519 175.781 176.094 0.343 0.000 1.073 37 V CA -1.572 60.906 62.300 0.297 0.000 0.921 37 V CB 1.974 34.021 31.823 0.373 0.000 1.009 37 V HN 0.417 nan 8.190 nan 0.000 0.426 38 K N 3.169 123.688 120.400 0.199 0.000 2.182 38 K HA 0.661 4.981 4.320 -0.000 0.000 0.262 38 K C -0.935 175.708 176.600 0.071 0.000 0.957 38 K CA -0.550 55.726 56.287 -0.019 0.000 0.842 38 K CB 1.681 34.183 32.500 0.003 0.000 1.099 38 K HN 0.790 nan 8.250 nan 0.000 0.438 39 Q N 4.102 123.876 119.800 -0.044 0.000 2.294 39 Q HA 0.230 4.570 4.340 -0.000 0.000 0.264 39 Q C -1.430 174.549 176.000 -0.034 0.000 0.992 39 Q CA -0.708 55.129 55.803 0.057 0.000 0.747 39 Q CB 1.386 30.258 28.738 0.223 0.000 1.262 39 Q HN 0.487 nan 8.270 nan 0.000 0.452 40 K N 3.755 124.157 120.400 0.002 0.000 2.202 40 K HA 0.341 4.661 4.320 -0.000 0.000 0.264 40 K C -2.419 174.197 176.600 0.028 0.000 1.010 40 K CA -1.723 54.567 56.287 0.005 0.000 0.940 40 K CB 0.483 33.005 32.500 0.035 0.000 0.983 40 K HN 0.416 nan 8.250 nan 0.000 0.475 41 P HA -0.114 nan 4.420 nan 0.000 0.261 41 P C 0.501 177.830 177.300 0.047 0.000 1.173 41 P CA 1.101 64.227 63.100 0.043 0.000 0.760 41 P CB 0.327 32.061 31.700 0.057 0.000 0.783 42 G N 1.707 110.534 108.800 0.044 0.000 2.196 42 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.268 42 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.268 42 G C 0.145 175.068 174.900 0.039 0.000 0.975 42 G CA 0.114 45.238 45.100 0.040 0.000 0.648 42 G HN 0.584 nan 8.290 nan 0.000 0.538 43 Q N -0.885 118.941 119.800 0.044 0.000 2.712 43 Q HA 0.631 4.971 4.340 -0.000 0.000 0.267 43 Q C 1.064 177.096 176.000 0.053 0.000 1.062 43 Q CA -0.669 55.163 55.803 0.048 0.000 0.888 43 Q CB 1.149 29.920 28.738 0.054 0.000 1.374 43 Q HN 0.344 nan 8.270 nan 0.000 0.498 44 G N -0.041 108.795 108.800 0.061 0.000 2.525 44 G HA2 0.421 4.381 3.960 -0.000 0.000 0.276 44 G HA3 0.421 4.381 3.960 -0.000 0.000 0.276 44 G C -0.685 174.277 174.900 0.105 0.000 1.388 44 G CA -0.554 44.587 45.100 0.069 0.000 1.050 44 G HN 0.333 nan 8.290 nan 0.000 0.520 45 L N -0.413 120.884 121.223 0.124 0.000 2.317 45 L HA 0.536 4.876 4.340 -0.000 0.000 0.281 45 L C -0.075 176.932 176.870 0.228 0.000 1.024 45 L CA -0.428 54.527 54.840 0.192 0.000 0.810 45 L CB 1.911 44.089 42.059 0.199 0.000 1.240 45 L HN 0.582 nan 8.230 nan 0.000 0.427 46 E N 2.028 122.391 120.200 0.272 0.000 2.241 46 E HA 0.167 4.517 4.350 -0.000 0.000 0.263 46 E C -1.709 175.090 176.600 0.332 0.000 0.882 46 E CA -0.758 55.832 56.400 0.316 0.000 0.769 46 E CB 1.494 31.402 29.700 0.345 0.000 1.185 46 E HN 0.489 nan 8.360 nan 0.000 0.415 47 W N 6.967 128.366 121.300 0.165 0.000 2.304 47 W HA 0.260 4.920 4.660 -0.000 0.000 0.313 47 W C -0.140 176.411 176.519 0.054 0.000 1.323 47 W CA -0.136 57.277 57.345 0.113 0.000 1.223 47 W CB 0.511 30.038 29.460 0.112 0.000 1.237 47 W HN 0.668 nan 8.180 nan 0.000 0.535 48 I N 4.670 124.805 120.570 -0.726 0.000 2.556 48 I HA 0.342 4.512 4.170 -0.000 0.000 0.251 48 I C 1.430 176.864 176.117 -1.137 0.000 1.105 48 I CA 0.904 61.609 61.300 -0.992 0.000 1.436 48 I CB -0.423 37.076 38.000 -0.834 0.000 1.139 48 I HN 0.590 nan 8.210 nan 0.000 0.438 49 G N -0.338 107.555 108.800 -1.513 0.000 2.315 49 G HA2 0.335 4.295 3.960 -0.000 0.000 0.294 49 G HA3 0.335 4.295 3.960 -0.000 0.000 0.294 49 G C -2.075 172.608 174.900 -0.361 0.000 1.300 49 G CA -0.407 43.925 45.100 -1.279 0.000 0.843 49 G HN 0.112 nan 8.290 nan 0.000 0.527 50 Y N -1.286 118.920 120.300 -0.156 0.000 2.597 50 Y HA 0.879 5.429 4.550 -0.000 0.000 0.340 50 Y C -0.503 175.327 175.900 -0.117 0.000 1.097 50 Y CA -1.229 56.846 58.100 -0.042 0.000 1.037 50 Y CB 1.289 39.655 38.460 -0.157 0.000 1.305 50 Y HN 0.946 nan 8.280 nan 0.000 0.463 51 I N 0.948 121.628 120.570 0.183 0.000 4.162 51 I HA 0.680 4.850 4.170 -0.000 0.000 0.236 51 I C -2.413 173.836 176.117 0.221 0.000 1.052 51 I CA -2.414 58.949 61.300 0.105 0.000 1.457 51 I CB 2.744 40.793 38.000 0.081 0.000 1.329 51 I HN 0.568 nan 8.210 nan 0.000 0.422 52 P HA 0.135 nan 4.420 nan 0.000 0.474 52 P C 0.242 177.540 177.300 -0.003 0.000 1.161 52 P CA -0.012 63.010 63.100 -0.130 0.000 1.921 52 P CB 0.544 31.861 31.700 -0.638 0.000 1.367 53 Y N 2.551 122.819 120.300 -0.054 0.000 2.242 53 Y HA -0.107 4.443 4.550 -0.000 0.000 0.291 53 Y C 0.943 176.852 175.900 0.016 0.000 1.137 53 Y CA 1.979 60.075 58.100 -0.006 0.000 1.181 53 Y CB -0.056 38.400 38.460 -0.006 0.000 0.989 53 Y HN -0.062 nan 8.280 nan 0.000 0.527 54 N N -2.560 116.206 118.700 0.110 0.000 2.184 54 N HA 0.066 4.805 4.740 -0.000 0.000 0.234 54 N C -0.466 175.075 175.510 0.050 0.000 1.282 54 N CA 0.638 53.718 53.050 0.050 0.000 0.877 54 N CB -0.167 38.430 38.487 0.185 0.000 1.184 54 N HN 0.135 nan 8.380 nan 0.000 0.510 55 D N -0.569 119.863 120.400 0.053 0.000 3.039 55 D HA -0.123 4.517 4.640 -0.000 0.000 0.222 55 D C 0.284 176.613 176.300 0.049 0.000 1.179 55 D CA 1.516 55.547 54.000 0.051 0.000 0.880 55 D CB -1.376 39.448 40.800 0.041 0.000 1.115 55 D HN 0.602 nan 8.370 nan 0.000 0.416 56 G N 0.243 109.084 108.800 0.069 0.000 2.403 56 G HA2 0.461 4.421 3.960 -0.000 0.000 0.259 56 G HA3 0.461 4.421 3.960 -0.000 0.000 0.259 56 G C 0.489 175.367 174.900 -0.038 0.000 1.244 56 G CA 0.563 45.691 45.100 0.048 0.000 0.849 56 G HN 0.206 nan 8.290 nan 0.000 0.532 57 T N -0.704 113.762 114.554 -0.147 0.000 2.916 57 T HA 0.788 5.138 4.350 -0.000 0.000 0.292 57 T C -0.866 173.524 174.700 -0.515 0.000 1.055 57 T CA -1.134 60.706 62.100 -0.433 0.000 1.009 57 T CB 2.679 71.326 68.868 -0.368 0.000 1.118 57 T HN 0.376 nan 8.240 nan 0.000 0.497 58 K N 1.132 121.019 120.400 -0.855 0.000 2.525 58 K HA 0.439 4.759 4.320 -0.000 0.000 0.254 58 K C -1.861 174.438 176.600 -0.502 0.000 0.934 58 K CA -0.517 55.509 56.287 -0.435 0.000 0.802 58 K CB 2.423 34.754 32.500 -0.280 0.000 1.295 58 K HN 0.779 nan 8.250 nan 0.000 0.433 59 Y N 0.236 120.517 120.300 -0.032 0.000 2.485 59 Y HA 0.271 4.821 4.550 -0.000 0.000 0.345 59 Y C 0.662 176.607 175.900 0.076 0.000 0.998 59 Y CA -0.959 57.080 58.100 -0.102 0.000 1.059 59 Y CB 1.586 40.013 38.460 -0.055 0.000 1.234 59 Y HN 0.496 nan 8.280 nan 0.000 0.461 60 N N 1.843 120.650 118.700 0.177 0.000 2.497 60 N HA -0.045 4.695 4.740 -0.000 0.000 0.268 60 N C 0.887 176.601 175.510 0.339 0.000 1.171 60 N CA 0.280 53.576 53.050 0.409 0.000 0.948 60 N CB 1.260 40.030 38.487 0.472 0.000 1.069 60 N HN 0.863 nan 8.380 nan 0.000 0.460 61 E N 3.406 123.765 120.200 0.266 0.000 2.171 61 E HA -0.196 4.154 4.350 -0.000 0.000 0.197 61 E C 0.889 177.547 176.600 0.096 0.000 0.997 61 E CA 1.655 58.150 56.400 0.158 0.000 0.810 61 E CB 0.161 29.935 29.700 0.123 0.000 0.738 61 E HN 0.631 nan 8.360 nan 0.000 0.467 62 K N -1.150 119.311 120.400 0.102 0.000 2.362 62 K HA -0.099 4.221 4.320 -0.000 0.000 0.200 62 K C 0.761 177.165 176.600 -0.326 0.000 1.046 62 K CA 0.821 57.045 56.287 -0.104 0.000 0.952 62 K CB 0.008 32.427 32.500 -0.135 0.000 0.753 62 K HN 0.219 nan 8.250 nan 0.000 0.466 63 F N 0.533 120.508 119.950 0.042 0.000 2.682 63 F HA 0.054 4.581 4.527 -0.000 0.000 0.308 63 F C 0.337 176.093 175.800 -0.074 0.000 1.093 63 F CA -0.398 57.607 58.000 0.007 0.000 1.244 63 F CB 0.639 39.657 39.000 0.031 0.000 1.052 63 F HN -0.417 nan 8.300 nan 0.000 0.573 64 K N 0.527 120.947 120.400 0.034 0.000 2.436 64 K HA 0.420 4.740 4.320 -0.000 0.000 0.282 64 K C 1.044 177.568 176.600 -0.126 0.000 1.044 64 K CA 0.586 56.797 56.287 -0.127 0.000 1.028 64 K CB 0.111 32.565 32.500 -0.076 0.000 0.919 64 K HN 0.607 nan 8.250 nan 0.000 0.474 65 G N 1.947 110.636 108.800 -0.185 0.000 2.213 65 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.226 65 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.226 65 G C 0.939 175.784 174.900 -0.092 0.000 0.992 65 G CA 0.648 45.672 45.100 -0.126 0.000 0.632 65 G HN 0.592 nan 8.290 nan 0.000 0.511 66 K N 0.191 120.554 120.400 -0.061 0.000 2.367 66 K HA 0.702 5.022 4.320 -0.000 0.000 0.198 66 K C 1.115 177.705 176.600 -0.017 0.000 1.132 66 K CA 0.986 57.264 56.287 -0.014 0.000 0.941 66 K CB 0.429 32.957 32.500 0.047 0.000 1.052 66 K HN 0.746 nan 8.250 nan 0.000 0.507 67 A N 0.793 123.609 122.820 -0.008 0.000 2.324 67 A HA 0.583 4.903 4.320 -0.000 0.000 0.330 67 A C -1.018 176.512 177.584 -0.091 0.000 1.165 67 A CA -0.480 51.533 52.037 -0.041 0.000 0.813 67 A CB 1.556 20.571 19.000 0.025 0.000 1.197 67 A HN 0.149 nan 8.150 nan 0.000 0.484 68 T N 2.811 117.323 114.554 -0.070 0.000 2.881 68 T HA 0.527 4.877 4.350 -0.000 0.000 0.291 68 T C -0.648 174.049 174.700 -0.005 0.000 0.990 68 T CA -0.184 61.913 62.100 -0.005 0.000 0.976 68 T CB 0.638 69.469 68.868 -0.062 0.000 0.970 68 T HN 0.481 nan 8.240 nan 0.000 0.438 69 L N 3.690 124.977 121.223 0.106 0.000 2.317 69 L HA 0.796 5.136 4.340 -0.000 0.000 0.281 69 L C 0.626 177.529 176.870 0.055 0.000 1.024 69 L CA -0.771 54.049 54.840 -0.034 0.000 0.810 69 L CB 1.691 43.684 42.059 -0.110 0.000 1.240 69 L HN 0.770 nan 8.230 nan 0.000 0.427 70 T N -1.169 113.449 114.554 0.107 0.000 2.841 70 T HA 0.798 5.148 4.350 -0.000 0.000 0.296 70 T C -0.577 174.302 174.700 0.297 0.000 1.166 70 T CA -0.792 61.405 62.100 0.162 0.000 1.007 70 T CB 2.039 70.975 68.868 0.113 0.000 1.253 70 T HN 0.618 nan 8.240 nan 0.000 0.511 71 S N -0.197 115.679 115.700 0.294 0.000 2.541 71 S HA 0.654 5.124 4.470 -0.000 0.000 0.271 71 S C -1.983 172.832 174.600 0.359 0.000 1.133 71 S CA -0.895 57.541 58.200 0.392 0.000 0.876 71 S CB 1.905 65.308 63.200 0.339 0.000 1.105 71 S HN 0.908 nan 8.310 nan 0.000 0.470 72 D N 0.514 121.157 120.400 0.404 0.000 2.454 72 D HA 0.401 5.041 4.640 -0.000 0.000 0.247 72 D C 0.636 177.072 176.300 0.226 0.000 1.129 72 D CA -0.566 53.600 54.000 0.275 0.000 0.877 72 D CB 1.193 42.164 40.800 0.284 0.000 1.082 72 D HN 0.536 nan 8.370 nan 0.000 0.537 73 K N 0.905 121.456 120.400 0.251 0.000 2.097 73 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 73 K C 1.917 178.558 176.600 0.068 0.000 1.049 73 K CA 1.380 57.818 56.287 0.251 0.000 0.933 73 K CB 0.065 32.689 32.500 0.206 0.000 0.717 73 K HN 0.493 nan 8.250 nan 0.000 0.442 74 S N 0.572 116.297 115.700 0.043 0.000 2.400 74 S HA -0.141 4.329 4.470 -0.000 0.000 0.232 74 S C 1.825 176.395 174.600 -0.050 0.000 1.025 74 S CA 1.595 59.796 58.200 0.001 0.000 0.993 74 S CB -0.227 62.981 63.200 0.013 0.000 0.808 74 S HN 0.279 nan 8.310 nan 0.000 0.478 75 S N -0.600 115.052 115.700 -0.080 0.000 2.578 75 S HA 0.399 4.869 4.470 -0.000 0.000 0.231 75 S C 0.462 174.863 174.600 -0.331 0.000 0.994 75 S CA 0.148 58.264 58.200 -0.140 0.000 0.956 75 S CB -0.234 62.930 63.200 -0.060 0.000 0.870 75 S HN 0.395 nan 8.310 nan 0.000 0.494 76 S N 1.201 116.574 115.700 -0.546 0.000 3.549 76 S HA -0.129 4.341 4.470 -0.000 0.000 0.366 76 S C -0.034 173.771 174.600 -1.326 0.000 1.012 76 S CA 1.079 58.445 58.200 -1.390 0.000 1.141 76 S CB -2.050 60.601 63.200 -0.915 0.000 0.910 76 S HN 0.794 nan 8.310 nan 0.000 0.471 77 T N 1.507 115.621 114.554 -0.734 0.000 2.824 77 T HA 0.705 5.055 4.350 -0.000 0.000 0.282 77 T C 0.049 174.674 174.700 -0.126 0.000 0.993 77 T CA 0.062 61.920 62.100 -0.402 0.000 0.967 77 T CB 1.831 70.479 68.868 -0.367 0.000 0.960 77 T HN 0.507 nan 8.240 nan 0.000 0.441 78 A N 3.057 125.873 122.820 -0.007 0.000 2.324 78 A HA 0.847 5.167 4.320 -0.000 0.000 0.330 78 A C -1.507 176.114 177.584 0.063 0.000 1.165 78 A CA -0.624 51.569 52.037 0.261 0.000 0.813 78 A CB 0.637 19.937 19.000 0.500 0.000 1.197 78 A HN 0.818 nan 8.150 nan 0.000 0.484 79 Y N 0.126 120.613 120.300 0.311 0.000 2.499 79 Y HA 0.676 5.226 4.550 -0.000 0.000 0.347 79 Y C -0.048 175.639 175.900 -0.355 0.000 0.987 79 Y CA -0.659 57.468 58.100 0.045 0.000 1.044 79 Y CB 2.459 40.921 38.460 0.003 0.000 1.245 79 Y HN 0.720 nan 8.280 nan 0.000 0.461 80 M N 2.882 122.172 119.600 -0.516 0.000 2.213 80 M HA 0.417 4.897 4.480 -0.000 0.000 0.286 80 M C -1.507 174.553 176.300 -0.399 0.000 1.008 80 M CA -0.317 54.528 55.300 -0.760 0.000 0.937 80 M CB 1.797 33.484 32.600 -1.522 0.000 1.600 80 M HN 0.858 nan 8.290 nan 0.000 0.450 81 E N 4.713 124.753 120.200 -0.267 0.000 2.232 81 E HA 0.858 5.208 4.350 -0.000 0.000 0.264 81 E C -1.847 174.641 176.600 -0.188 0.000 0.973 81 E CA -0.660 55.629 56.400 -0.185 0.000 0.849 81 E CB 1.691 31.316 29.700 -0.125 0.000 1.198 81 E HN 0.821 nan 8.360 nan 0.000 0.407 82 L N 1.312 122.538 121.223 0.004 0.000 2.700 82 L HA 0.345 4.685 4.340 -0.000 0.000 0.255 82 L C -0.878 176.008 176.870 0.027 0.000 0.933 82 L CA -0.665 54.189 54.840 0.024 0.000 0.920 82 L CB 2.299 44.375 42.059 0.029 0.000 1.472 82 L HN 0.846 nan 8.230 nan 0.000 0.426 83 T N -3.157 111.422 114.554 0.042 0.000 2.865 83 T HA 0.354 4.704 4.350 -0.000 0.000 0.294 83 T C 0.590 175.324 174.700 0.058 0.000 1.119 83 T CA -0.397 61.724 62.100 0.036 0.000 1.007 83 T CB 1.785 70.667 68.868 0.023 0.000 1.225 83 T HN 0.365 nan 8.240 nan 0.000 0.515 84 S N 0.387 116.116 115.700 0.048 0.000 2.465 84 S HA -0.085 4.385 4.470 -0.000 0.000 0.241 84 S C 1.712 176.357 174.600 0.076 0.000 1.000 84 S CA 0.915 59.153 58.200 0.063 0.000 0.964 84 S CB -0.400 62.822 63.200 0.037 0.000 0.763 84 S HN 0.709 nan 8.310 nan 0.000 0.512 85 E N 1.282 121.521 120.200 0.065 0.000 2.347 85 E HA -0.080 4.270 4.350 -0.000 0.000 0.196 85 E C 0.665 177.335 176.600 0.116 0.000 1.008 85 E CA 0.647 57.090 56.400 0.071 0.000 0.852 85 E CB -0.203 29.525 29.700 0.046 0.000 0.783 85 E HN 0.547 nan 8.360 nan 0.000 0.505 86 D N 0.736 121.223 120.400 0.146 0.000 2.349 86 D HA 0.021 4.661 4.640 -0.000 0.000 0.215 86 D C 0.068 176.541 176.300 0.288 0.000 1.016 86 D CA 0.169 54.315 54.000 0.244 0.000 0.870 86 D CB 0.223 41.150 40.800 0.212 0.000 0.917 86 D HN -0.130 nan 8.370 nan 0.000 0.524 87 S N 0.781 116.598 115.700 0.194 0.000 2.515 87 S HA 0.428 4.898 4.470 -0.000 0.000 0.285 87 S C 0.335 175.008 174.600 0.122 0.000 1.265 87 S CA -0.196 58.114 58.200 0.182 0.000 1.079 87 S CB 0.837 64.129 63.200 0.154 0.000 0.877 87 S HN 0.367 nan 8.310 nan 0.000 0.493 88 A N 3.375 126.248 122.820 0.088 0.000 2.410 88 A HA 0.614 4.934 4.320 -0.000 0.000 0.300 88 A C -1.387 176.078 177.584 -0.198 0.000 1.077 88 A CA -0.695 51.265 52.037 -0.128 0.000 0.610 88 A CB 0.552 19.332 19.000 -0.367 0.000 1.371 88 A HN 0.509 nan 8.150 nan 0.000 0.510 89 V N 0.578 120.302 119.914 -0.317 0.000 2.472 89 V HA 0.545 4.665 4.120 -0.000 0.000 0.290 89 V C -1.311 174.463 176.094 -0.534 0.000 1.037 89 V CA -0.061 62.047 62.300 -0.321 0.000 0.908 89 V CB 0.995 32.602 31.823 -0.360 0.000 0.985 89 V HN 0.656 nan 8.190 nan 0.000 0.454 90 Y N 3.891 124.097 120.300 -0.157 0.000 2.331 90 Y HA 0.591 5.141 4.550 -0.000 0.000 0.334 90 Y C -0.519 175.375 175.900 -0.010 0.000 0.960 90 Y CA -0.654 57.450 58.100 0.006 0.000 1.130 90 Y CB 1.507 40.053 38.460 0.143 0.000 1.164 90 Y HN 0.529 nan 8.280 nan 0.000 0.458 91 Y N 1.947 122.447 120.300 0.333 0.000 2.360 91 Y HA 0.497 5.047 4.550 -0.000 0.000 0.337 91 Y C 0.303 176.168 175.900 -0.059 0.000 1.039 91 Y CA -1.408 56.806 58.100 0.190 0.000 1.109 91 Y CB 1.039 39.668 38.460 0.282 0.000 1.201 91 Y HN 0.658 nan 8.280 nan 0.000 0.458 92 c N 1.475 119.938 118.600 -0.229 0.000 2.401 92 c HA 0.927 5.497 4.570 -0.000 0.000 0.365 92 c C -0.270 173.557 174.090 -0.439 0.000 1.250 92 c CA -1.119 54.645 56.329 -0.942 0.000 2.131 92 c CB 0.002 41.751 42.510 -1.267 0.000 2.445 92 c HN 0.586 nan 8.230 nan 0.000 0.550 93 V N 3.209 122.828 119.914 -0.492 0.000 2.668 93 V HA 0.495 4.615 4.120 -0.000 0.000 0.304 93 V C 0.012 175.947 176.094 -0.265 0.000 1.071 93 V CA -0.515 61.506 62.300 -0.464 0.000 0.894 93 V CB 1.436 32.687 31.823 -0.953 0.000 1.008 93 V HN 0.998 nan 8.190 nan 0.000 0.425 94 R N 2.361 122.757 120.500 -0.172 0.000 2.442 94 R HA 0.506 4.846 4.340 -0.000 0.000 0.291 94 R C 0.537 176.817 176.300 -0.033 0.000 1.069 94 R CA 0.154 56.183 56.100 -0.118 0.000 1.022 94 R CB 0.967 31.097 30.300 -0.283 0.000 0.976 94 R HN 0.985 nan 8.270 nan 0.000 0.443 95 G N 1.834 110.686 108.800 0.086 0.000 2.539 95 G HA2 0.340 4.300 3.960 -0.000 0.000 0.258 95 G HA3 0.340 4.300 3.960 -0.000 0.000 0.258 95 G C -0.125 174.873 174.900 0.162 0.000 1.202 95 G CA -0.451 44.745 45.100 0.161 0.000 0.851 95 G HN 0.771 nan 8.290 nan 0.000 0.556 96 G N -0.855 108.015 108.800 0.118 0.000 2.614 96 G HA2 0.167 4.127 3.960 -0.000 0.000 0.239 96 G HA3 0.167 4.127 3.960 -0.000 0.000 0.239 96 G C 0.674 175.686 174.900 0.187 0.000 1.240 96 G CA -0.168 45.031 45.100 0.164 0.000 0.842 96 G HN 0.546 nan 8.290 nan 0.000 0.584 97 Y N 1.333 121.659 120.300 0.043 0.000 2.151 97 Y HA 0.010 4.560 4.550 -0.000 0.000 0.284 97 Y C 1.698 177.481 175.900 -0.196 0.000 1.166 97 Y CA 2.419 60.360 58.100 -0.266 0.000 1.163 97 Y CB -0.130 38.212 38.460 -0.197 0.000 0.974 97 Y HN 0.851 nan 8.280 nan 0.000 0.511 98 R N -0.115 120.320 120.500 -0.109 0.000 3.262 98 R HA 0.284 4.624 4.340 -0.000 0.000 0.270 98 R C -1.892 174.360 176.300 -0.079 0.000 1.147 98 R CA -0.371 55.617 56.100 -0.187 0.000 1.189 98 R CB -1.438 28.658 30.300 -0.341 0.000 1.271 98 R HN 0.199 nan 8.270 nan 0.000 0.447 99 P HA 0.080 nan 4.420 nan 0.000 0.199 99 P C 0.324 177.588 177.300 -0.060 0.000 1.169 99 P CA 0.800 63.854 63.100 -0.075 0.000 0.900 99 P CB 0.136 31.799 31.700 -0.060 0.000 0.733 100 M N 1.587 121.133 119.600 -0.090 0.000 2.111 100 M HA 0.094 4.574 4.480 -0.000 0.000 0.351 100 M C 0.711 177.019 176.300 0.012 0.000 1.214 100 M CA -0.308 54.896 55.300 -0.160 0.000 1.120 100 M CB 0.986 33.315 32.600 -0.452 0.000 1.443 100 M HN 0.141 nan 8.290 nan 0.000 0.429 101 D N 1.905 122.315 120.400 0.016 0.000 2.333 101 D HA -0.124 4.516 4.640 -0.000 0.000 0.208 101 D C -0.346 176.041 176.300 0.144 0.000 0.984 101 D CA 0.869 54.925 54.000 0.094 0.000 0.873 101 D CB 0.277 41.126 40.800 0.083 0.000 0.935 101 D HN 0.474 nan 8.370 nan 0.000 0.521 102 Y N 0.004 120.268 120.300 -0.060 0.000 2.315 102 Y HA 0.385 4.935 4.550 -0.000 0.000 0.324 102 Y C -1.787 174.083 175.900 -0.049 0.000 1.062 102 Y CA -1.400 56.688 58.100 -0.021 0.000 1.159 102 Y CB 0.712 39.087 38.460 -0.142 0.000 1.145 102 Y HN -0.265 nan 8.280 nan 0.000 0.442 103 W N 4.804 125.834 121.300 -0.451 0.000 2.390 103 W HA 0.638 5.298 4.660 -0.000 0.000 0.312 103 W C 0.729 177.110 176.519 -0.231 0.000 1.123 103 W CA -0.513 56.658 57.345 -0.291 0.000 1.202 103 W CB 1.270 30.506 29.460 -0.374 0.000 1.251 103 W HN 0.795 nan 8.180 nan 0.000 0.511 104 G N 1.617 110.531 108.800 0.191 0.000 2.684 104 G HA2 0.000 3.960 3.960 -0.000 0.000 0.255 104 G HA3 0.000 3.960 3.960 -0.000 0.000 0.255 104 G C 0.589 175.668 174.900 0.299 0.000 1.219 104 G CA -0.350 44.886 45.100 0.225 0.000 0.901 104 G HN 0.481 nan 8.290 nan 0.000 0.548 105 Q N -0.289 119.652 119.800 0.234 0.000 2.378 105 Q HA 0.162 4.502 4.340 -0.000 0.000 0.205 105 Q C 1.327 177.475 176.000 0.246 0.000 0.954 105 Q CA 0.945 56.882 55.803 0.223 0.000 0.901 105 Q CB -0.013 28.805 28.738 0.133 0.000 0.981 105 Q HN 1.208 nan 8.270 nan 0.000 0.483 106 G N 0.481 109.403 108.800 0.204 0.000 2.785 106 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.686 106 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.686 106 G C -0.720 174.175 174.900 -0.008 0.000 1.155 106 G CA -0.415 44.639 45.100 -0.076 0.000 0.760 106 G HN 0.038 nan 8.290 nan 0.000 0.624 107 T N 1.424 115.997 114.554 0.031 0.000 2.786 107 T HA 0.631 4.981 4.350 -0.000 0.000 0.283 107 T C 0.452 175.217 174.700 0.108 0.000 0.992 107 T CA 0.266 62.426 62.100 0.101 0.000 0.954 107 T CB 1.578 70.553 68.868 0.178 0.000 0.934 107 T HN 1.139 nan 8.240 nan 0.000 0.440 108 S N 2.754 118.499 115.700 0.074 0.000 2.513 108 S HA 0.561 5.031 4.470 -0.000 0.000 0.276 108 S C -0.381 174.299 174.600 0.134 0.000 1.254 108 S CA -0.528 57.720 58.200 0.080 0.000 1.053 108 S CB 0.256 63.477 63.200 0.034 0.000 0.958 108 S HN 0.480 nan 8.310 nan 0.000 0.491 109 V N 5.095 125.126 119.914 0.195 0.000 2.483 109 V HA 0.461 4.581 4.120 -0.000 0.000 0.297 109 V C -0.256 175.948 176.094 0.184 0.000 1.027 109 V CA -0.625 61.795 62.300 0.201 0.000 0.855 109 V CB 2.022 34.016 31.823 0.286 0.000 0.995 109 V HN 0.958 nan 8.190 nan 0.000 0.424 110 T N 4.476 119.124 114.554 0.156 0.000 2.786 110 T HA 0.557 4.907 4.350 -0.000 0.000 0.283 110 T C -0.458 174.356 174.700 0.190 0.000 0.992 110 T CA -0.387 61.823 62.100 0.183 0.000 0.954 110 T CB 1.576 70.554 68.868 0.184 0.000 0.934 110 T HN 0.316 nan 8.240 nan 0.000 0.440 111 V N 3.288 123.310 119.914 0.181 0.000 2.357 111 V HA 0.791 4.910 4.120 -0.000 0.000 0.284 111 V C -0.008 176.167 176.094 0.134 0.000 1.018 111 V CA -0.428 61.957 62.300 0.142 0.000 0.841 111 V CB 1.247 33.136 31.823 0.109 0.000 0.991 111 V HN 0.930 nan 8.190 nan 0.000 0.437 112 S N 2.977 118.749 115.700 0.120 0.000 2.547 112 S HA 0.403 4.873 4.470 -0.000 0.000 0.270 112 S C 0.435 175.003 174.600 -0.053 0.000 1.150 112 S CA -0.248 57.966 58.200 0.024 0.000 0.850 112 S CB 2.314 65.537 63.200 0.039 0.000 1.118 112 S HN 0.520 nan 8.310 nan 0.000 0.461 113 S N 1.532 117.154 115.700 -0.129 0.000 2.575 113 S HA 0.380 4.849 4.470 -0.000 0.000 0.215 113 S C 0.799 175.271 174.600 -0.213 0.000 0.966 113 S CA 0.274 58.401 58.200 -0.123 0.000 0.911 113 S CB -0.107 63.037 63.200 -0.094 0.000 0.780 113 S HN 0.948 nan 8.310 nan 0.000 0.514 114 A N 2.248 124.796 122.820 -0.454 0.000 2.445 114 A HA 0.419 4.739 4.320 -0.000 0.000 0.242 114 A C 0.365 177.720 177.584 -0.381 0.000 1.075 114 A CA -0.041 51.628 52.037 -0.613 0.000 0.777 114 A CB 0.347 18.586 19.000 -1.268 0.000 1.013 114 A HN 0.072 nan 8.150 nan 0.000 0.493 115 K N 1.011 121.331 120.400 -0.132 0.000 2.095 115 K HA 0.377 4.697 4.320 -0.000 0.000 0.252 115 K C 0.058 176.812 176.600 0.258 0.000 0.977 115 K CA -0.375 55.957 56.287 0.076 0.000 0.900 115 K CB 0.952 33.483 32.500 0.052 0.000 1.060 115 K HN 0.701 nan 8.250 nan 0.000 0.449 116 T N 2.185 116.931 114.554 0.321 0.000 2.891 116 T HA 0.048 4.398 4.350 -0.000 0.000 0.296 116 T C -0.116 174.763 174.700 0.297 0.000 1.025 116 T CA 0.724 63.040 62.100 0.359 0.000 1.149 116 T CB -0.054 68.945 68.868 0.219 0.000 1.007 116 T HN 0.363 nan 8.240 nan 0.000 0.528 117 T N 6.528 121.302 114.554 0.366 0.000 3.011 117 T HA 0.422 4.772 4.350 -0.000 0.000 0.303 117 T C -2.583 172.252 174.700 0.224 0.000 0.997 117 T CA -1.106 61.144 62.100 0.250 0.000 1.007 117 T CB 2.068 71.060 68.868 0.207 0.000 1.017 117 T HN 0.326 nan 8.240 nan 0.000 0.443 118 P HA 0.307 nan 4.420 nan 0.000 0.274 118 P C -2.755 174.538 177.300 -0.011 0.000 1.237 118 P CA -1.538 61.617 63.100 0.092 0.000 0.793 118 P CB 0.013 31.773 31.700 0.099 0.000 0.977 119 P HA 0.152 nan 4.420 nan 0.000 0.281 119 P C -0.503 176.734 177.300 -0.105 0.000 1.249 119 P CA -0.248 62.816 63.100 -0.060 0.000 0.810 119 P CB 0.716 32.306 31.700 -0.183 0.000 1.008 120 S N 0.603 116.221 115.700 -0.136 0.000 2.499 120 S HA 0.352 4.822 4.470 -0.000 0.000 0.279 120 S C -0.023 174.238 174.600 -0.565 0.000 1.219 120 S CA -0.531 57.461 58.200 -0.347 0.000 1.062 120 S CB 0.531 63.548 63.200 -0.306 0.000 0.978 120 S HN 0.207 nan 8.310 nan 0.000 0.489 121 V N 4.733 124.283 119.914 -0.606 0.000 2.378 121 V HA 0.409 4.529 4.120 -0.000 0.000 0.288 121 V C -1.242 174.568 176.094 -0.473 0.000 1.016 121 V CA -0.635 61.401 62.300 -0.441 0.000 0.840 121 V CB 0.396 32.076 31.823 -0.238 0.000 0.994 121 V HN 0.840 nan 8.190 nan 0.000 0.431 122 Y N 6.142 126.455 120.300 0.023 0.000 2.364 122 Y HA 0.523 5.073 4.550 -0.000 0.000 0.340 122 Y C -2.149 173.780 175.900 0.049 0.000 0.975 122 Y CA -2.825 55.297 58.100 0.035 0.000 1.089 122 Y CB 2.492 40.976 38.460 0.040 0.000 1.192 122 Y HN 0.424 nan 8.280 nan 0.000 0.454 123 P HA 0.191 nan 4.420 nan 0.000 0.280 123 P C -1.017 176.383 177.300 0.167 0.000 1.244 123 P CA -0.136 63.070 63.100 0.177 0.000 0.784 123 P CB 1.510 33.307 31.700 0.161 0.000 0.913 124 L N 2.646 123.961 121.223 0.154 0.000 2.324 124 L HA 0.610 4.950 4.340 -0.000 0.000 0.274 124 L C 0.426 177.326 176.870 0.049 0.000 1.012 124 L CA -0.656 54.246 54.840 0.102 0.000 0.859 124 L CB 1.296 43.416 42.059 0.102 0.000 1.224 124 L HN 0.377 nan 8.230 nan 0.000 0.429 125 A N 4.508 127.363 122.820 0.060 0.000 2.337 125 A HA 0.893 5.213 4.320 -0.000 0.000 0.331 125 A C -2.495 175.120 177.584 0.052 0.000 1.137 125 A CA -1.695 50.368 52.037 0.043 0.000 0.807 125 A CB 0.804 19.923 19.000 0.198 0.000 1.250 125 A HN 0.409 nan 8.150 nan 0.000 0.468 126 P HA 0.158 nan 4.420 nan 0.000 0.266 126 P C 0.676 178.023 177.300 0.079 0.000 1.186 126 P CA 0.709 63.844 63.100 0.058 0.000 0.767 126 P CB 0.533 32.289 31.700 0.094 0.000 0.820 127 G N 0.581 109.412 108.800 0.052 0.000 2.494 127 G HA2 0.495 4.455 3.960 -0.000 0.000 0.270 127 G HA3 0.495 4.455 3.960 -0.000 0.000 0.270 127 G C 0.433 175.362 174.900 0.049 0.000 1.423 127 G CA 0.138 45.266 45.100 0.046 0.000 1.055 127 G HN 0.686 nan 8.290 nan 0.000 0.536 134 S N -1.145 114.565 115.700 0.017 0.000 2.501 134 S HA 0.298 4.768 4.470 -0.000 0.000 0.220 134 S C 0.406 175.017 174.600 0.017 0.000 0.997 134 S CA 0.707 58.917 58.200 0.017 0.000 0.919 134 S CB -0.103 63.103 63.200 0.011 0.000 0.778 134 S HN 0.678 nan 8.310 nan 0.000 0.523 135 M N 1.515 121.121 119.600 0.011 0.000 2.602 135 M HA 0.623 5.103 4.480 -0.000 0.000 0.312 135 M C -1.047 175.252 176.300 -0.002 0.000 1.181 135 M CA -0.956 54.344 55.300 -0.000 0.000 0.910 135 M CB 1.805 34.395 32.600 -0.016 0.000 1.723 135 M HN 0.030 nan 8.290 nan 0.000 0.459 136 V N 1.222 121.122 119.914 -0.024 0.000 2.709 136 V HA 0.681 4.801 4.120 -0.000 0.000 0.308 136 V C -0.908 175.101 176.094 -0.142 0.000 1.062 136 V CA -0.149 62.123 62.300 -0.048 0.000 0.901 136 V CB 2.393 34.224 31.823 0.014 0.000 1.003 136 V HN 0.940 nan 8.190 nan 0.000 0.425 137 T N 8.008 122.474 114.554 -0.148 0.000 2.771 137 T HA 0.665 5.015 4.350 -0.000 0.000 0.281 137 T C -0.403 174.143 174.700 -0.257 0.000 0.982 137 T CA -0.147 61.843 62.100 -0.184 0.000 0.978 137 T CB 0.853 69.665 68.868 -0.093 0.000 0.930 137 T HN 0.540 nan 8.240 nan 0.000 0.447 138 L N 1.707 122.715 121.223 -0.357 0.000 2.256 138 L HA 0.980 5.320 4.340 -0.000 0.000 0.261 138 L C 0.632 177.378 176.870 -0.208 0.000 1.022 138 L CA -1.025 53.598 54.840 -0.362 0.000 0.828 138 L CB 2.119 43.829 42.059 -0.581 0.000 1.374 138 L HN 0.796 nan 8.230 nan 0.000 0.436 139 G N -1.090 107.720 108.800 0.016 0.000 2.645 139 G HA2 0.534 4.494 3.960 -0.000 0.000 0.292 139 G HA3 0.534 4.494 3.960 -0.000 0.000 0.292 139 G C -2.354 172.802 174.900 0.427 0.000 1.415 139 G CA -0.380 44.870 45.100 0.251 0.000 0.785 139 G HN 0.645 nan 8.290 nan 0.000 0.483 140 c N 0.009 118.848 118.600 0.399 0.000 2.701 140 c HA 0.715 5.285 4.570 -0.000 0.000 0.336 140 c C -1.204 172.994 174.090 0.180 0.000 1.123 140 c CA -0.697 55.766 56.329 0.224 0.000 1.326 140 c CB 0.432 42.971 42.510 0.048 0.000 1.833 140 c HN 0.896 nan 8.230 nan 0.000 0.473 141 L N 6.742 128.063 121.223 0.164 0.000 2.287 141 L HA 0.764 5.104 4.340 -0.000 0.000 0.287 141 L C -0.733 176.201 176.870 0.106 0.000 1.022 141 L CA 0.082 55.025 54.840 0.172 0.000 0.814 141 L CB 1.569 43.771 42.059 0.239 0.000 1.217 141 L HN 0.507 nan 8.230 nan 0.000 0.420 142 V N 5.846 125.823 119.914 0.104 0.000 2.293 142 V HA 0.447 4.567 4.120 -0.000 0.000 0.275 142 V C -0.038 176.169 176.094 0.188 0.000 1.021 142 V CA -0.637 61.698 62.300 0.059 0.000 0.815 142 V CB 0.829 32.661 31.823 0.015 0.000 1.025 142 V HN 0.764 nan 8.190 nan 0.000 0.448 143 K N 3.116 123.592 120.400 0.127 0.000 2.259 143 K HA 0.642 4.962 4.320 -0.000 0.000 0.252 143 K C 0.725 177.414 176.600 0.147 0.000 0.936 143 K CA 0.117 56.505 56.287 0.168 0.000 0.810 143 K CB 1.693 34.314 32.500 0.202 0.000 1.143 143 K HN 0.877 nan 8.250 nan 0.000 0.427 144 G N 3.318 112.172 108.800 0.090 0.000 2.298 144 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.287 144 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.287 144 G C -0.729 174.224 174.900 0.089 0.000 1.075 144 G CA 0.955 46.084 45.100 0.047 0.000 0.960 144 G HN 0.648 nan 8.290 nan 0.000 0.502 145 Y N -2.156 118.172 120.300 0.046 0.000 2.567 145 Y HA 0.889 5.439 4.550 -0.000 0.000 0.333 145 Y C -0.412 175.631 175.900 0.239 0.000 1.106 145 Y CA -3.065 55.022 58.100 -0.021 0.000 1.157 145 Y CB 1.509 39.750 38.460 -0.365 0.000 1.277 145 Y HN 0.473 nan 8.280 nan 0.000 0.490 146 F N 2.983 123.093 119.950 0.267 0.000 2.654 146 F HA 0.608 5.135 4.527 0.000 0.000 0.314 146 F C -3.106 172.964 175.800 0.450 0.000 1.116 146 F CA -2.047 56.167 58.000 0.357 0.000 1.017 146 F CB 2.296 41.424 39.000 0.212 0.000 1.285 146 F HN 0.456 nan 8.300 nan 0.000 0.448 147 P HA 0.262 nan 4.420 nan 0.000 0.301 147 P C -0.994 176.190 177.300 -0.194 0.000 1.309 147 P CA -0.307 62.190 63.100 -1.005 0.000 0.782 147 P CB 1.326 32.379 31.700 -1.078 0.000 1.282 148 E N 0.221 120.162 120.200 -0.431 0.000 2.392 148 E HA 0.238 4.588 4.350 -0.000 0.000 0.259 148 E C -1.709 174.811 176.600 -0.134 0.000 1.108 148 E CA -0.866 55.383 56.400 -0.251 0.000 0.916 148 E CB -0.046 29.351 29.700 -0.506 0.000 0.989 148 E HN 0.448 nan 8.360 nan 0.000 0.432 149 P HA 0.366 nan 4.420 nan 0.000 0.293 149 P C -0.983 176.292 177.300 -0.041 0.000 1.305 149 P CA -0.578 62.497 63.100 -0.041 0.000 0.874 149 P CB 1.362 33.025 31.700 -0.062 0.000 1.288 150 V N -3.663 116.169 119.914 -0.135 0.000 3.001 150 V HA 0.872 4.992 4.120 -0.000 0.000 0.314 150 V C -0.421 175.590 176.094 -0.138 0.000 1.099 150 V CA -0.755 61.415 62.300 -0.217 0.000 0.989 150 V CB 1.242 32.758 31.823 -0.511 0.000 1.040 150 V HN 0.793 nan 8.190 nan 0.000 0.434 151 T N -0.163 114.314 114.554 -0.128 0.000 2.841 151 T HA 0.820 5.170 4.350 -0.000 0.000 0.283 151 T C -0.725 173.900 174.700 -0.126 0.000 1.000 151 T CA -0.691 61.350 62.100 -0.099 0.000 0.977 151 T CB 1.459 70.278 68.868 -0.082 0.000 0.979 151 T HN 0.945 nan 8.240 nan 0.000 0.446 152 V N 3.351 123.196 119.914 -0.114 0.000 2.540 152 V HA 0.792 4.912 4.120 -0.000 0.000 0.302 152 V C 0.385 176.376 176.094 -0.171 0.000 1.035 152 V CA -0.677 61.514 62.300 -0.181 0.000 0.873 152 V CB 1.671 33.397 31.823 -0.161 0.000 0.992 152 V HN 1.296 nan 8.190 nan 0.000 0.428 153 T N 0.092 114.491 114.554 -0.260 0.000 2.901 153 T HA 0.741 5.091 4.350 -0.000 0.000 0.293 153 T C -1.465 173.049 174.700 -0.309 0.000 1.084 153 T CA -0.735 61.272 62.100 -0.155 0.000 1.008 153 T CB 1.937 70.762 68.868 -0.071 0.000 1.170 153 T HN 0.462 nan 8.240 nan 0.000 0.509 154 W N 0.844 122.131 121.300 -0.022 0.000 2.600 154 W HA 0.543 5.203 4.660 -0.000 0.000 0.325 154 W C -0.108 176.405 176.519 -0.010 0.000 1.034 154 W CA -0.376 56.959 57.345 -0.017 0.000 1.226 154 W CB 1.090 30.534 29.460 -0.027 0.000 1.379 154 W HN 0.844 nan 8.180 nan 0.000 0.466 155 N N 1.923 120.745 118.700 0.203 0.000 2.725 155 N HA -0.243 4.497 4.740 -0.000 0.000 0.251 155 N C 0.324 175.878 175.510 0.073 0.000 1.031 155 N CA 1.599 54.726 53.050 0.128 0.000 0.720 155 N CB -1.621 36.950 38.487 0.140 0.000 0.930 155 N HN 0.506 nan 8.380 nan 0.000 0.543 156 S N -3.122 112.598 115.700 0.034 0.000 3.358 156 S HA -0.187 4.283 4.470 -0.000 0.000 0.309 156 S C 1.458 176.070 174.600 0.019 0.000 1.247 156 S CA 1.936 60.141 58.200 0.010 0.000 0.961 156 S CB -1.423 61.782 63.200 0.008 0.000 1.074 156 S HN 1.631 nan 8.310 nan 0.000 0.625 157 G N -0.973 107.854 108.800 0.045 0.000 2.278 157 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.210 157 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.210 157 G C 0.834 175.764 174.900 0.050 0.000 1.000 157 G CA 0.549 45.675 45.100 0.044 0.000 0.635 157 G HN 0.828 nan 8.290 nan 0.000 0.495 158 S N -0.397 115.335 115.700 0.053 0.000 2.400 158 S HA 0.041 4.511 4.470 -0.000 0.000 0.232 158 S C 0.881 175.510 174.600 0.048 0.000 1.025 158 S CA 1.148 59.374 58.200 0.045 0.000 0.993 158 S CB 0.025 63.254 63.200 0.047 0.000 0.808 158 S HN 0.425 nan 8.310 nan 0.000 0.478 159 L N 2.282 123.552 121.223 0.079 0.000 2.287 159 L HA 0.329 4.669 4.340 -0.000 0.000 0.280 159 L C 0.839 177.748 176.870 0.065 0.000 1.055 159 L CA -0.093 54.784 54.840 0.062 0.000 0.863 159 L CB 0.693 42.807 42.059 0.092 0.000 1.245 159 L HN 0.143 nan 8.230 nan 0.000 0.432 160 S N -0.869 114.840 115.700 0.015 0.000 2.575 160 S HA 0.237 4.707 4.470 -0.000 0.000 0.230 160 S C 0.749 175.317 174.600 -0.054 0.000 1.062 160 S CA -0.279 57.922 58.200 0.002 0.000 0.913 160 S CB 0.141 63.343 63.200 0.003 0.000 0.837 160 S HN 0.424 nan 8.310 nan 0.000 0.487 161 S N 1.588 117.249 115.700 -0.065 0.000 2.549 161 S HA 0.533 5.003 4.470 -0.000 0.000 0.279 161 S C 1.156 175.668 174.600 -0.147 0.000 1.321 161 S CA 0.234 58.377 58.200 -0.094 0.000 1.054 161 S CB 0.596 63.755 63.200 -0.068 0.000 0.899 161 S HN 1.198 nan 8.310 nan 0.000 0.497 162 G N 1.478 110.162 108.800 -0.193 0.000 2.160 162 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.251 162 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.251 162 G C -0.071 174.620 174.900 -0.348 0.000 1.008 162 G CA 0.029 44.978 45.100 -0.251 0.000 0.724 162 G HN 0.670 nan 8.290 nan 0.000 0.514 163 V N 1.656 121.353 119.914 -0.362 0.000 2.483 163 V HA 0.602 4.722 4.120 -0.000 0.000 0.295 163 V C -0.094 175.754 176.094 -0.411 0.000 1.035 163 V CA -0.909 61.200 62.300 -0.318 0.000 0.896 163 V CB 1.727 33.479 31.823 -0.118 0.000 0.986 163 V HN 0.357 nan 8.190 nan 0.000 0.447 164 H N 2.190 121.189 119.070 -0.118 0.000 2.800 164 H HA 0.397 4.953 4.556 -0.000 0.000 0.322 164 H C -0.553 174.595 175.328 -0.299 0.000 0.979 164 H CA -0.356 55.520 56.048 -0.288 0.000 1.277 164 H CB 1.934 31.456 29.762 -0.399 0.000 1.484 164 H HN 0.526 nan 8.280 nan 0.000 0.512 165 T N 5.268 119.728 114.554 -0.156 0.000 2.756 165 T HA 0.297 4.647 4.350 -0.000 0.000 0.290 165 T C 0.287 174.886 174.700 -0.168 0.000 0.985 165 T CA -0.483 61.599 62.100 -0.030 0.000 0.955 165 T CB 0.025 68.928 68.868 0.058 0.000 0.930 165 T HN 0.178 nan 8.240 nan 0.000 0.451 166 F N 3.639 123.661 119.950 0.121 0.000 2.382 166 F HA 0.390 4.917 4.527 -0.000 0.000 0.331 166 F C -1.653 174.201 175.800 0.090 0.000 1.121 166 F CA -2.411 55.645 58.000 0.093 0.000 1.183 166 F CB -0.005 39.042 39.000 0.080 0.000 1.207 166 F HN 0.327 nan 8.300 nan 0.000 0.555 167 P HA 0.134 nan 4.420 nan 0.000 0.268 167 P C -0.895 176.528 177.300 0.205 0.000 1.205 167 P CA -0.219 62.986 63.100 0.176 0.000 0.771 167 P CB 0.489 32.275 31.700 0.143 0.000 0.858 168 A N 2.923 125.859 122.820 0.193 0.000 2.445 168 A HA 0.362 4.682 4.320 -0.000 0.000 0.242 168 A C -0.130 177.588 177.584 0.224 0.000 1.075 168 A CA -0.027 52.149 52.037 0.231 0.000 0.777 168 A CB 0.045 19.195 19.000 0.251 0.000 1.013 168 A HN 0.384 nan 8.150 nan 0.000 0.493 169 V N 2.663 122.688 119.914 0.186 0.000 2.628 169 V HA 0.374 4.494 4.120 -0.000 0.000 0.306 169 V C -0.419 175.698 176.094 0.038 0.000 1.045 169 V CA -0.657 61.712 62.300 0.115 0.000 0.905 169 V CB 1.536 33.395 31.823 0.060 0.000 0.997 169 V HN 0.806 nan 8.190 nan 0.000 0.436 170 L N 4.154 125.345 121.223 -0.053 0.000 2.276 170 L HA 0.676 5.016 4.340 -0.000 0.000 0.286 170 L C -0.381 176.380 176.870 -0.180 0.000 1.061 170 L CA 0.222 54.888 54.840 -0.290 0.000 0.807 170 L CB 1.197 43.060 42.059 -0.326 0.000 1.177 170 L HN 0.804 nan 8.230 nan 0.000 0.429 171 Q N 3.099 122.780 119.800 -0.198 0.000 2.274 171 Q HA 0.440 4.780 4.340 -0.000 0.000 0.268 171 Q C -0.277 175.645 176.000 -0.131 0.000 1.015 171 Q CA -0.154 55.575 55.803 -0.123 0.000 0.775 171 Q CB 1.605 30.296 28.738 -0.078 0.000 1.256 171 Q HN 0.633 nan 8.270 nan 0.000 0.442 172 S N 4.781 120.416 115.700 -0.109 0.000 3.550 172 S HA -0.182 4.288 4.470 -0.000 0.000 0.372 172 S C -0.278 174.238 174.600 -0.140 0.000 0.966 172 S CA 1.089 59.228 58.200 -0.103 0.000 1.229 172 S CB -1.292 61.863 63.200 -0.075 0.000 0.917 172 S HN 0.890 nan 8.310 nan 0.000 0.496 173 D N -2.517 117.773 120.400 -0.183 0.000 2.705 173 D HA -0.209 4.431 4.640 -0.000 0.000 0.187 173 D C 0.121 176.247 176.300 -0.290 0.000 1.015 173 D CA 1.810 55.663 54.000 -0.244 0.000 1.030 173 D CB -0.966 39.692 40.800 -0.237 0.000 1.100 173 D HN 0.588 nan 8.370 nan 0.000 0.439 174 L N -0.266 120.804 121.223 -0.256 0.000 2.319 174 L HA 0.538 4.878 4.340 -0.000 0.000 0.267 174 L C 0.022 176.653 176.870 -0.399 0.000 1.011 174 L CA -1.079 53.635 54.840 -0.209 0.000 0.818 174 L CB 1.045 43.051 42.059 -0.087 0.000 1.316 174 L HN -0.214 nan 8.230 nan 0.000 0.432 175 Y N -0.411 119.683 120.300 -0.344 0.000 2.376 175 Y HA 0.536 5.086 4.550 -0.000 0.000 0.325 175 Y C 0.269 175.830 175.900 -0.565 0.000 1.199 175 Y CA -0.353 57.418 58.100 -0.549 0.000 1.206 175 Y CB 1.986 39.880 38.460 -0.943 0.000 1.229 175 Y HN 0.390 nan 8.280 nan 0.000 0.480 176 T N 4.051 118.565 114.554 -0.066 0.000 2.952 176 T HA 0.633 4.983 4.350 -0.000 0.000 0.305 176 T C -1.547 173.275 174.700 0.202 0.000 1.064 176 T CA -0.705 61.453 62.100 0.096 0.000 1.008 176 T CB 1.216 70.126 68.868 0.069 0.000 1.078 176 T HN 0.479 nan 8.240 nan 0.000 0.459 177 L N 0.225 121.619 121.223 0.284 0.000 2.403 177 L HA 1.044 5.384 4.340 -0.000 0.000 0.253 177 L C -0.519 176.484 176.870 0.222 0.000 1.045 177 L CA -0.976 54.018 54.840 0.256 0.000 0.845 177 L CB 1.610 43.843 42.059 0.290 0.000 1.447 177 L HN 0.663 nan 8.230 nan 0.000 0.411 178 S N -0.466 115.388 115.700 0.255 0.000 2.599 178 S HA 0.915 5.385 4.470 -0.000 0.000 0.287 178 S C -0.673 174.183 174.600 0.426 0.000 1.105 178 S CA -0.427 57.931 58.200 0.263 0.000 0.899 178 S CB 1.502 64.793 63.200 0.151 0.000 1.100 178 S HN 1.157 nan 8.310 nan 0.000 0.482 179 S N 0.742 116.690 115.700 0.413 0.000 2.548 179 S HA 0.756 5.226 4.470 -0.000 0.000 0.276 179 S C -0.839 174.070 174.600 0.515 0.000 1.129 179 S CA -0.442 58.053 58.200 0.492 0.000 0.931 179 S CB 1.221 64.694 63.200 0.456 0.000 1.068 179 S HN 1.362 nan 8.310 nan 0.000 0.480 180 S N 2.615 118.550 115.700 0.391 0.000 2.568 180 S HA 0.875 5.345 4.470 -0.000 0.000 0.302 180 S C -0.871 173.609 174.600 -0.201 0.000 1.082 180 S CA -0.748 57.538 58.200 0.142 0.000 1.009 180 S CB 1.622 64.953 63.200 0.218 0.000 1.069 180 S HN 1.096 nan 8.310 nan 0.000 0.500 181 V N 1.469 121.057 119.914 -0.543 0.000 2.760 181 V HA 0.704 4.824 4.120 -0.000 0.000 0.309 181 V C -1.093 174.712 176.094 -0.481 0.000 1.077 181 V CA -0.117 61.734 62.300 -0.748 0.000 0.910 181 V CB 2.203 33.099 31.823 -1.546 0.000 1.008 181 V HN 1.139 nan 8.190 nan 0.000 0.424 182 T N 6.222 120.579 114.554 -0.329 0.000 2.792 182 T HA 0.727 5.077 4.350 -0.000 0.000 0.280 182 T C -0.523 174.062 174.700 -0.193 0.000 0.990 182 T CA -0.282 61.685 62.100 -0.220 0.000 0.960 182 T CB 1.345 70.137 68.868 -0.126 0.000 0.939 182 T HN 1.141 nan 8.240 nan 0.000 0.439 183 V N 1.349 121.167 119.914 -0.159 0.000 3.130 183 V HA 0.780 4.900 4.120 -0.000 0.000 0.310 183 V C -3.160 172.916 176.094 -0.030 0.000 1.158 183 V CA -3.467 58.777 62.300 -0.092 0.000 1.029 183 V CB 1.729 33.502 31.823 -0.083 0.000 1.057 183 V HN 0.453 nan 8.190 nan 0.000 0.436 184 P HA 0.153 nan 4.420 nan 0.000 0.264 184 P C 1.027 178.366 177.300 0.065 0.000 1.193 184 P CA 0.609 63.724 63.100 0.025 0.000 0.763 184 P CB 0.895 32.609 31.700 0.024 0.000 0.810 185 S N 1.496 117.236 115.700 0.067 0.000 2.465 185 S HA -0.172 4.298 4.470 -0.000 0.000 0.241 185 S C 1.668 176.331 174.600 0.105 0.000 1.000 185 S CA 1.439 59.705 58.200 0.110 0.000 0.964 185 S CB -1.118 62.132 63.200 0.084 0.000 0.763 185 S HN 0.506 nan 8.310 nan 0.000 0.512 186 S N 1.376 117.118 115.700 0.070 0.000 2.522 186 S HA -0.025 4.445 4.470 -0.000 0.000 0.227 186 S C 1.700 176.334 174.600 0.057 0.000 0.986 186 S CA 0.772 59.002 58.200 0.050 0.000 0.929 186 S CB -0.831 62.388 63.200 0.032 0.000 0.769 186 S HN 0.791 nan 8.310 nan 0.000 0.529 187 T N -4.021 110.589 114.554 0.093 0.000 3.040 187 T HA 0.269 4.619 4.350 -0.000 0.000 0.250 187 T C -0.301 174.508 174.700 0.181 0.000 1.058 187 T CA -0.584 61.579 62.100 0.105 0.000 0.988 187 T CB -0.317 68.608 68.868 0.096 0.000 0.993 187 T HN 0.556 nan 8.240 nan 0.000 0.519 188 W N 1.411 122.710 121.300 -0.002 0.000 3.129 188 W HA 0.524 5.184 4.660 -0.000 0.000 0.333 188 W C -2.657 173.865 176.519 0.005 0.000 1.141 188 W CA -2.187 55.160 57.345 0.004 0.000 1.224 188 W CB 1.968 31.427 29.460 -0.001 0.000 1.393 188 W HN -0.190 nan 8.180 nan 0.000 0.499 189 P HA -0.186 nan 4.420 nan 0.000 0.220 189 P C 1.850 178.846 177.300 -0.507 0.000 1.148 189 P CA 2.345 64.696 63.100 -1.248 0.000 0.803 189 P CB 0.100 31.178 31.700 -1.036 0.000 0.782 190 S N -0.968 114.583 115.700 -0.249 0.000 2.399 190 S HA -0.239 4.231 4.470 -0.000 0.000 0.235 190 S C 1.015 175.578 174.600 -0.061 0.000 1.063 190 S CA 1.782 59.912 58.200 -0.117 0.000 1.070 190 S CB -1.537 61.630 63.200 -0.054 0.000 0.904 190 S HN 0.376 nan 8.310 nan 0.000 0.456 191 E N 1.113 121.309 120.200 -0.007 0.000 2.207 191 E HA 0.563 4.913 4.350 -0.000 0.000 0.270 191 E C 0.031 176.705 176.600 0.123 0.000 0.927 191 E CA -0.478 55.955 56.400 0.055 0.000 0.799 191 E CB 1.047 30.797 29.700 0.083 0.000 1.172 191 E HN 0.610 nan 8.360 nan 0.000 0.404 192 T N -1.459 113.170 114.554 0.124 0.000 2.907 192 T HA 0.517 4.867 4.350 -0.000 0.000 0.298 192 T C -0.012 174.841 174.700 0.256 0.000 1.017 192 T CA -0.418 61.796 62.100 0.190 0.000 1.118 192 T CB 0.707 69.652 68.868 0.129 0.000 0.948 192 T HN 0.526 nan 8.240 nan 0.000 0.531 193 V N 3.330 123.454 119.914 0.349 0.000 2.531 193 V HA 0.578 4.698 4.120 -0.000 0.000 0.301 193 V C -0.042 176.247 176.094 0.325 0.000 1.034 193 V CA -0.707 61.778 62.300 0.308 0.000 0.865 193 V CB 2.140 34.086 31.823 0.205 0.000 0.995 193 V HN 1.188 nan 8.190 nan 0.000 0.424 194 T N 3.390 118.128 114.554 0.308 0.000 2.881 194 T HA 0.380 4.730 4.350 -0.000 0.000 0.290 194 T C -0.283 174.428 174.700 0.018 0.000 1.000 194 T CA -0.459 61.749 62.100 0.179 0.000 0.978 194 T CB 1.187 70.109 68.868 0.090 0.000 0.997 194 T HN 0.926 nan 8.240 nan 0.000 0.443 195 c N 2.873 121.290 118.600 -0.305 0.000 2.369 195 c HA 0.718 5.288 4.570 -0.000 0.000 0.358 195 c C 0.051 173.861 174.090 -0.467 0.000 1.274 195 c CA -1.251 54.539 56.329 -0.899 0.000 1.935 195 c CB -1.155 40.552 42.510 -1.337 0.000 2.431 195 c HN 0.884 nan 8.230 nan 0.000 0.545 196 N N 1.584 120.018 118.700 -0.443 0.000 2.446 196 N HA 0.603 5.343 4.740 -0.000 0.000 0.265 196 N C -1.072 174.280 175.510 -0.263 0.000 0.975 196 N CA -0.454 52.442 53.050 -0.258 0.000 0.928 196 N CB 1.787 40.171 38.487 -0.171 0.000 1.160 196 N HN 0.636 nan 8.380 nan 0.000 0.495 197 V N 1.066 120.853 119.914 -0.213 0.000 2.495 197 V HA 0.851 4.971 4.120 -0.000 0.000 0.298 197 V C -0.298 175.710 176.094 -0.144 0.000 1.031 197 V CA -0.809 61.374 62.300 -0.196 0.000 0.871 197 V CB 1.400 33.099 31.823 -0.207 0.000 0.988 197 V HN 0.769 nan 8.190 nan 0.000 0.432 198 A N 2.796 125.537 122.820 -0.131 0.000 2.371 198 A HA 0.710 5.030 4.320 -0.000 0.000 0.311 198 A C -0.774 176.770 177.584 -0.066 0.000 1.068 198 A CA -0.499 51.484 52.037 -0.090 0.000 0.744 198 A CB 1.028 19.977 19.000 -0.084 0.000 1.239 198 A HN 0.998 nan 8.150 nan 0.000 0.435 199 H N 5.282 124.254 119.070 -0.163 0.000 2.675 199 H HA 0.262 4.818 4.556 -0.000 0.000 0.258 199 H C -2.051 173.211 175.328 -0.109 0.000 1.271 199 H CA -1.981 53.961 56.048 -0.177 0.000 1.462 199 H CB 1.622 31.273 29.762 -0.186 0.000 1.467 199 H HN 0.477 nan 8.280 nan 0.000 0.501 200 P HA -0.188 nan 4.420 nan 0.000 0.216 200 P C 1.414 178.524 177.300 -0.316 0.000 1.153 200 P CA 1.541 64.502 63.100 -0.231 0.000 0.858 200 P CB 0.206 31.808 31.700 -0.163 0.000 0.789 201 A N 0.716 123.220 122.820 -0.526 0.000 1.978 201 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 201 A C 2.241 179.645 177.584 -0.300 0.000 1.170 201 A CA 2.449 54.238 52.037 -0.413 0.000 0.636 201 A CB -1.355 17.380 19.000 -0.441 0.000 0.810 201 A HN 0.442 nan 8.150 nan 0.000 0.448 202 S N -2.184 113.293 115.700 -0.371 0.000 2.557 202 S HA 0.284 4.754 4.470 -0.000 0.000 0.223 202 S C 0.504 175.085 174.600 -0.031 0.000 0.969 202 S CA 0.719 58.889 58.200 -0.049 0.000 0.927 202 S CB -0.336 62.990 63.200 0.210 0.000 0.806 202 S HN 0.809 nan 8.310 nan 0.000 0.489 203 S N 0.902 116.549 115.700 -0.088 0.000 3.631 203 S HA -0.125 4.345 4.470 -0.000 0.000 0.366 203 S C -0.024 174.562 174.600 -0.024 0.000 0.993 203 S CA 0.956 59.123 58.200 -0.054 0.000 1.167 203 S CB -2.308 60.870 63.200 -0.036 0.000 0.909 203 S HN 0.774 nan 8.310 nan 0.000 0.478 204 T N 1.918 116.465 114.554 -0.011 0.000 2.829 204 T HA 0.578 4.928 4.350 -0.000 0.000 0.280 204 T C -0.180 174.510 174.700 -0.017 0.000 0.999 204 T CA -0.687 61.417 62.100 0.006 0.000 0.983 204 T CB 1.695 70.593 68.868 0.049 0.000 0.968 204 T HN 0.190 nan 8.240 nan 0.000 0.446 205 K N 1.949 122.330 120.400 -0.031 0.000 2.482 205 K HA 0.709 5.029 4.320 -0.000 0.000 0.251 205 K C -1.525 175.042 176.600 -0.056 0.000 0.936 205 K CA -0.788 55.469 56.287 -0.050 0.000 0.791 205 K CB 2.540 35.011 32.500 -0.048 0.000 1.213 205 K HN 0.293 nan 8.250 nan 0.000 0.428 206 V N 2.373 122.239 119.914 -0.079 0.000 2.638 206 V HA 0.304 4.424 4.120 -0.000 0.000 0.306 206 V C -1.126 174.910 176.094 -0.097 0.000 1.052 206 V CA -0.948 61.303 62.300 -0.081 0.000 0.885 206 V CB 2.107 33.871 31.823 -0.099 0.000 0.999 206 V HN 0.700 nan 8.190 nan 0.000 0.424 207 D N 4.004 124.361 120.400 -0.073 0.000 2.408 207 D HA 0.472 5.112 4.640 -0.000 0.000 0.243 207 D C -0.499 175.771 176.300 -0.050 0.000 1.075 207 D CA -0.486 53.471 54.000 -0.072 0.000 0.832 207 D CB 2.029 42.803 40.800 -0.044 0.000 1.162 207 D HN 0.252 nan 8.370 nan 0.000 0.515 208 K N 1.235 121.598 120.400 -0.060 0.000 2.483 208 K HA 0.209 4.529 4.320 -0.000 0.000 0.256 208 K C -0.251 176.373 176.600 0.039 0.000 0.961 208 K CA -0.707 55.574 56.287 -0.010 0.000 0.873 208 K CB 2.421 34.910 32.500 -0.019 0.000 1.107 208 K HN 0.066 nan 8.250 nan 0.000 0.432 209 K N 3.948 124.396 120.400 0.080 0.000 2.270 209 K HA 0.277 4.597 4.320 -0.000 0.000 0.276 209 K C 0.188 176.907 176.600 0.198 0.000 1.023 209 K CA -0.515 55.857 56.287 0.142 0.000 0.955 209 K CB 0.257 32.835 32.500 0.129 0.000 0.975 209 K HN 0.432 nan 8.250 nan 0.000 0.471 210 I N 5.376 126.120 120.570 0.291 0.000 2.301 210 I HA 0.225 4.395 4.170 -0.000 0.000 0.292 210 I C 0.371 176.796 176.117 0.512 0.000 1.046 210 I CA -0.609 60.892 61.300 0.334 0.000 1.282 210 I CB 0.311 38.455 38.000 0.240 0.000 1.409 210 I HN 0.532 nan 8.210 nan 0.000 0.484 211 V N 5.685 125.829 119.914 0.384 0.000 2.581 211 V HA 0.689 4.809 4.120 -0.000 0.000 0.303 211 V C -2.538 173.760 176.094 0.340 0.000 1.041 211 V CA -2.327 60.165 62.300 0.321 0.000 0.907 211 V CB 1.414 33.329 31.823 0.154 0.000 0.994 211 V HN 0.469 nan 8.190 nan 0.000 0.442 212 P HA 0.232 nan 4.420 nan 0.000 0.267 212 P C -0.294 177.087 177.300 0.136 0.000 1.200 212 P CA 0.044 63.261 63.100 0.196 0.000 0.772 212 P CB 0.317 31.978 31.700 -0.065 0.000 0.855 213 R N 0.977 121.561 120.500 0.141 0.000 2.641 213 R HA 0.499 4.839 4.340 -0.000 0.000 0.269 213 R C 0.646 176.980 176.300 0.057 0.000 1.074 213 R CA 0.230 56.386 56.100 0.092 0.000 1.133 213 R CB -0.003 30.349 30.300 0.086 0.000 1.029 213 R HN 0.589 nan 8.270 nan 0.000 0.488 214 D N 0.000 120.426 120.400 0.043 0.000 6.856 214 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 214 D CA 0.000 54.016 54.000 0.027 0.000 0.868 214 D CB 0.000 nan 40.800 nan 0.000 0.688 214 D HN 0.000 nan 8.370 nan 0.000 0.683