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 2iyt_1_A DATA FIRST_RESID 2 DATA SEQUENCE APKAVLVGLP GSGKSTIGRR LAKALGVGLL DTDVAIEQRT GRSIADIFAT DATA SEQUENCE DGEQEFRRIE EDVVRAALAD HDGVLSLGGG AVTSPGVRAA LAGHTVVYLE DATA SEQUENCE ISAAEGVRRT GGNTVRPLLA GPDRAEKYRA LMAKRAPLYR RVATMRVDTN DATA SEQUENCE RRNPGAVVRH ILSRLQVPSP SEAAT 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.634 177.584 0.084 0.000 1.274 2 A CA 0.000 52.126 52.037 0.148 0.000 0.836 2 A CB 0.000 19.124 19.000 0.207 0.000 0.831 3 P HA 0.088 nan 4.420 nan 0.000 0.266 3 P C 0.507 177.830 177.300 0.039 0.000 1.195 3 P CA 0.014 63.128 63.100 0.025 0.000 0.768 3 P CB 0.630 32.364 31.700 0.055 0.000 0.838 4 K N 1.553 121.948 120.400 -0.007 0.000 2.097 4 K HA 0.022 4.339 4.320 -0.004 0.000 0.206 4 K C 0.741 177.362 176.600 0.036 0.000 1.049 4 K CA 1.255 57.548 56.287 0.010 0.000 0.933 4 K CB -0.272 32.223 32.500 -0.009 0.000 0.717 4 K HN 0.571 nan 8.250 nan 0.000 0.442 5 A N 0.336 123.182 122.820 0.043 0.000 2.517 5 A HA 0.484 4.802 4.320 -0.004 0.000 0.297 5 A C -1.140 176.478 177.584 0.057 0.000 1.050 5 A CA -0.724 51.346 52.037 0.055 0.000 0.694 5 A CB 1.710 20.739 19.000 0.048 0.000 1.277 5 A HN -0.119 nan 8.150 nan 0.000 0.400 6 V N 3.344 123.290 119.914 0.054 0.000 2.350 6 V HA 0.372 4.490 4.120 -0.004 0.000 0.276 6 V C 0.005 176.121 176.094 0.035 0.000 1.028 6 V CA -0.295 62.027 62.300 0.036 0.000 0.860 6 V CB 1.109 32.941 31.823 0.016 0.000 0.990 6 V HN 0.763 nan 8.190 nan 0.000 0.453 7 L N 6.177 127.415 121.223 0.025 0.000 2.292 7 L HA 0.704 5.042 4.340 -0.004 0.000 0.284 7 L C -0.303 176.553 176.870 -0.024 0.000 1.065 7 L CA -0.424 54.422 54.840 0.011 0.000 0.806 7 L CB 1.768 43.834 42.059 0.013 0.000 1.175 7 L HN 0.651 nan 8.230 nan 0.000 0.431 8 V N 0.453 120.322 119.914 -0.075 0.000 2.925 8 V HA 1.086 5.204 4.120 -0.004 0.000 0.311 8 V C -0.345 175.518 176.094 -0.386 0.000 1.104 8 V CA -0.155 61.988 62.300 -0.263 0.000 0.954 8 V CB 1.560 33.186 31.823 -0.329 0.000 1.022 8 V HN 0.899 nan 8.190 nan 0.000 0.427 9 G N 2.225 110.662 108.800 -0.606 0.000 2.320 9 G HA2 0.440 4.397 3.960 -0.004 0.000 0.297 9 G HA3 0.440 4.397 3.960 -0.004 0.000 0.297 9 G C -1.852 172.991 174.900 -0.095 0.000 1.344 9 G CA -0.959 43.918 45.100 -0.371 0.000 0.851 9 G HN 0.801 nan 8.290 nan 0.000 0.567 10 L N 0.781 122.065 121.223 0.102 0.000 2.466 10 L HA 0.429 4.767 4.340 -0.004 0.000 0.257 10 L C -1.744 175.222 176.870 0.160 0.000 1.189 10 L CA -1.241 53.696 54.840 0.162 0.000 0.813 10 L CB 0.395 42.558 42.059 0.173 0.000 1.118 10 L HN 0.268 nan 8.230 nan 0.000 0.471 11 P HA 0.176 nan 4.420 nan 0.000 0.265 11 P C 0.621 178.071 177.300 0.249 0.000 1.193 11 P CA 0.797 64.023 63.100 0.210 0.000 0.765 11 P CB 0.575 32.426 31.700 0.252 0.000 0.823 12 G N 2.090 110.964 108.800 0.122 0.000 2.234 12 G HA2 -0.304 3.653 3.960 -0.004 0.000 0.235 12 G HA3 -0.304 3.653 3.960 -0.004 0.000 0.235 12 G C 1.181 176.112 174.900 0.051 0.000 0.997 12 G CA 0.461 45.599 45.100 0.063 0.000 0.623 12 G HN 0.602 nan 8.290 nan 0.000 0.514 13 S N 0.297 116.038 115.700 0.068 0.000 2.522 13 S HA 0.393 4.861 4.470 -0.004 0.000 0.227 13 S C 2.205 176.809 174.600 0.006 0.000 0.986 13 S CA 1.483 59.701 58.200 0.031 0.000 0.929 13 S CB 0.103 63.322 63.200 0.032 0.000 0.769 13 S HN 2.440 nan 8.310 nan 0.000 0.529 14 G N 1.504 110.312 108.800 0.014 0.000 2.132 14 G HA2 -0.298 3.659 3.960 -0.004 0.000 0.234 14 G HA3 -0.298 3.659 3.960 -0.004 0.000 0.234 14 G C 0.595 175.500 174.900 0.007 0.000 0.989 14 G CA 0.428 45.532 45.100 0.006 0.000 0.676 14 G HN 0.514 nan 8.290 nan 0.000 0.522 15 K N 0.840 121.247 120.400 0.011 0.000 2.059 15 K HA -0.215 4.102 4.320 -0.004 0.000 0.212 15 K C 2.883 179.491 176.600 0.014 0.000 1.050 15 K CA 2.552 58.844 56.287 0.009 0.000 0.927 15 K CB -0.267 32.238 32.500 0.008 0.000 0.714 15 K HN 0.644 nan 8.250 nan 0.000 0.447 16 S N -0.136 115.574 115.700 0.018 0.000 2.356 16 S HA -0.177 4.291 4.470 -0.004 0.000 0.223 16 S C 2.194 176.803 174.600 0.015 0.000 1.032 16 S CA 1.836 60.046 58.200 0.018 0.000 1.005 16 S CB -1.131 62.080 63.200 0.019 0.000 0.867 16 S HN 0.588 nan 8.310 nan 0.000 0.449 17 T N 1.076 115.637 114.554 0.013 0.000 2.812 17 T HA 0.149 4.496 4.350 -0.004 0.000 0.264 17 T C 1.884 176.590 174.700 0.011 0.000 1.042 17 T CA 0.933 63.039 62.100 0.011 0.000 1.140 17 T CB -0.822 68.050 68.868 0.007 0.000 0.870 17 T HN 0.394 nan 8.240 nan 0.000 0.445 18 I N 1.836 122.412 120.570 0.010 0.000 2.315 18 I HA 0.023 4.191 4.170 -0.004 0.000 0.248 18 I C 3.048 179.176 176.117 0.017 0.000 1.117 18 I CA 1.178 62.485 61.300 0.011 0.000 1.404 18 I CB -0.931 37.072 38.000 0.005 0.000 1.071 18 I HN 0.437 nan 8.210 nan 0.000 0.419 19 G N 0.713 109.525 108.800 0.019 0.000 2.446 19 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.217 19 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.217 19 G C 1.838 176.754 174.900 0.028 0.000 1.168 19 G CA 0.557 45.672 45.100 0.026 0.000 0.771 19 G HN 0.229 nan 8.290 nan 0.000 0.551 20 R N 0.225 120.739 120.500 0.023 0.000 2.073 20 R HA -0.027 4.311 4.340 -0.004 0.000 0.234 20 R C 2.874 179.186 176.300 0.021 0.000 1.134 20 R CA 1.351 57.465 56.100 0.022 0.000 0.952 20 R CB -0.252 30.059 30.300 0.018 0.000 0.850 20 R HN 0.306 nan 8.270 nan 0.000 0.433 21 R N 0.059 120.570 120.500 0.018 0.000 2.081 21 R HA -0.146 4.192 4.340 -0.004 0.000 0.235 21 R C 2.385 178.696 176.300 0.019 0.000 1.131 21 R CA 1.214 57.324 56.100 0.017 0.000 0.960 21 R CB -0.407 29.902 30.300 0.014 0.000 0.856 21 R HN 0.149 nan 8.270 nan 0.000 0.436 22 L N 0.509 121.746 121.223 0.022 0.000 2.046 22 L HA -0.125 4.212 4.340 -0.004 0.000 0.208 22 L C 2.365 179.250 176.870 0.024 0.000 1.077 22 L CA 1.777 56.632 54.840 0.024 0.000 0.747 22 L CB -0.438 41.638 42.059 0.029 0.000 0.896 22 L HN 0.161 nan 8.230 nan 0.000 0.432 23 A N -0.791 122.046 122.820 0.029 0.000 1.902 23 A HA -0.276 4.041 4.320 -0.004 0.000 0.217 23 A C 2.406 180.004 177.584 0.023 0.000 1.181 23 A CA 1.990 54.046 52.037 0.031 0.000 0.623 23 A CB -0.587 18.439 19.000 0.045 0.000 0.818 23 A HN 0.451 nan 8.150 nan 0.000 0.443 24 K N -0.290 120.122 120.400 0.021 0.000 2.032 24 K HA -0.120 4.198 4.320 -0.004 0.000 0.209 24 K C 2.107 178.714 176.600 0.013 0.000 1.048 24 K CA 1.369 57.666 56.287 0.016 0.000 0.927 24 K CB -0.330 32.179 32.500 0.015 0.000 0.712 24 K HN 0.365 nan 8.250 nan 0.000 0.441 25 A N 0.898 123.726 122.820 0.013 0.000 1.929 25 A HA -0.042 4.276 4.320 -0.004 0.000 0.216 25 A C 2.030 179.619 177.584 0.008 0.000 1.176 25 A CA 1.012 53.056 52.037 0.011 0.000 0.628 25 A CB -0.374 18.634 19.000 0.012 0.000 0.816 25 A HN 0.321 nan 8.150 nan 0.000 0.444 26 L N -1.235 119.993 121.223 0.009 0.000 2.313 26 L HA 0.140 4.478 4.340 -0.004 0.000 0.214 26 L C 1.551 178.423 176.870 0.002 0.000 1.119 26 L CA 0.576 55.418 54.840 0.005 0.000 0.809 26 L CB -0.387 41.674 42.059 0.004 0.000 0.933 26 L HN 0.573 nan 8.230 nan 0.000 0.449 27 G N 1.240 110.043 108.800 0.006 0.000 2.289 27 G HA2 -0.181 3.777 3.960 -0.004 0.000 0.280 27 G HA3 -0.181 3.777 3.960 -0.004 0.000 0.280 27 G C -0.101 174.801 174.900 0.002 0.000 1.089 27 G CA 0.267 45.370 45.100 0.005 0.000 0.939 27 G HN 0.296 nan 8.290 nan 0.000 0.499 28 V N -2.737 117.180 119.914 0.006 0.000 3.141 28 V HA 1.025 5.142 4.120 -0.004 0.000 0.312 28 V C 0.855 176.967 176.094 0.030 0.000 1.157 28 V CA -0.457 61.842 62.300 -0.003 0.000 1.041 28 V CB 1.657 33.459 31.823 -0.034 0.000 1.071 28 V HN 1.445 nan 8.190 nan 0.000 0.441 29 G N 0.547 109.377 108.800 0.049 0.000 2.483 29 G HA2 0.517 4.475 3.960 -0.004 0.000 0.248 29 G HA3 0.517 4.475 3.960 -0.004 0.000 0.248 29 G C -0.998 174.048 174.900 0.244 0.000 1.248 29 G CA -0.323 44.871 45.100 0.157 0.000 0.838 29 G HN 1.078 nan 8.290 nan 0.000 0.566 30 L N 2.157 123.477 121.223 0.161 0.000 2.305 30 L HA 0.636 4.974 4.340 -0.004 0.000 0.284 30 L C -0.660 176.207 176.870 -0.004 0.000 1.013 30 L CA -0.738 54.168 54.840 0.109 0.000 0.819 30 L CB 1.454 43.548 42.059 0.058 0.000 1.227 30 L HN 0.420 nan 8.230 nan 0.000 0.417 31 L N 5.050 126.199 121.223 -0.124 0.000 2.319 31 L HA 0.509 4.847 4.340 -0.004 0.000 0.281 31 L C -1.105 175.685 176.870 -0.134 0.000 1.005 31 L CA -0.349 54.325 54.840 -0.277 0.000 0.828 31 L CB 1.223 42.852 42.059 -0.716 0.000 1.227 31 L HN 0.613 nan 8.230 nan 0.000 0.415 32 D N 2.647 122.999 120.400 -0.081 0.000 2.349 32 D HA 0.106 4.743 4.640 -0.004 0.000 0.232 32 D C 1.112 177.392 176.300 -0.032 0.000 1.071 32 D CA -0.124 53.855 54.000 -0.035 0.000 0.832 32 D CB 2.056 42.851 40.800 -0.009 0.000 1.086 32 D HN 0.721 nan 8.370 nan 0.000 0.504 33 T N 1.088 115.629 114.554 -0.022 0.000 2.833 33 T HA -0.166 4.182 4.350 -0.004 0.000 0.269 33 T C 1.131 175.837 174.700 0.010 0.000 1.054 33 T CA 0.945 63.032 62.100 -0.022 0.000 1.135 33 T CB 0.093 68.949 68.868 -0.022 0.000 0.869 33 T HN 0.238 nan 8.240 nan 0.000 0.466 34 D N 1.138 121.568 120.400 0.050 0.000 2.097 34 D HA -0.033 4.605 4.640 -0.004 0.000 0.195 34 D C 2.363 178.703 176.300 0.066 0.000 0.989 34 D CA 0.894 54.954 54.000 0.099 0.000 0.827 34 D CB -0.485 40.383 40.800 0.113 0.000 0.966 34 D HN 0.327 nan 8.370 nan 0.000 0.456 35 V N 1.434 121.369 119.914 0.035 0.000 2.343 35 V HA -0.226 3.892 4.120 -0.004 0.000 0.247 35 V C 2.534 178.630 176.094 0.003 0.000 1.051 35 V CA 1.757 64.069 62.300 0.020 0.000 1.036 35 V CB -0.847 30.980 31.823 0.007 0.000 0.654 35 V HN 0.175 nan 8.190 nan 0.000 0.451 36 A N -0.074 122.736 122.820 -0.017 0.000 1.940 36 A HA -0.191 4.126 4.320 -0.004 0.000 0.219 36 A C 2.178 179.743 177.584 -0.032 0.000 1.176 36 A CA 1.966 53.983 52.037 -0.035 0.000 0.631 36 A CB -0.571 18.394 19.000 -0.058 0.000 0.814 36 A HN 0.535 nan 8.150 nan 0.000 0.446 37 I N -0.517 120.038 120.570 -0.025 0.000 2.252 37 I HA -0.244 3.924 4.170 -0.004 0.000 0.245 37 I C 2.465 178.581 176.117 -0.002 0.000 1.102 37 I CA 1.537 62.814 61.300 -0.037 0.000 1.385 37 I CB -0.388 37.581 38.000 -0.052 0.000 1.064 37 I HN 0.416 nan 8.210 nan 0.000 0.414 38 E N 0.388 120.605 120.200 0.028 0.000 2.106 38 E HA -0.234 4.114 4.350 -0.004 0.000 0.192 38 E C 2.168 178.776 176.600 0.012 0.000 0.984 38 E CA 0.891 57.311 56.400 0.033 0.000 0.806 38 E CB -0.093 29.635 29.700 0.045 0.000 0.750 38 E HN 0.572 nan 8.360 nan 0.000 0.458 39 Q N 0.214 120.016 119.800 0.002 0.000 2.224 39 Q HA -0.133 4.205 4.340 -0.004 0.000 0.203 39 Q C 2.096 178.089 176.000 -0.011 0.000 0.970 39 Q CA 0.919 56.719 55.803 -0.005 0.000 0.865 39 Q CB 0.018 28.749 28.738 -0.011 0.000 0.922 39 Q HN -0.034 nan 8.270 nan 0.000 0.445 40 R N 0.124 120.613 120.500 -0.019 0.000 2.210 40 R HA -0.037 4.301 4.340 -0.004 0.000 0.203 40 R C 1.910 178.196 176.300 -0.022 0.000 1.010 40 R CA 1.669 57.754 56.100 -0.025 0.000 1.008 40 R CB 0.024 30.300 30.300 -0.040 0.000 0.923 40 R HN 0.275 nan 8.270 nan 0.000 0.469 41 T N -4.680 109.864 114.554 -0.017 0.000 3.023 41 T HA 0.235 4.582 4.350 -0.004 0.000 0.249 41 T C 1.434 176.133 174.700 -0.001 0.000 1.050 41 T CA 0.365 62.458 62.100 -0.012 0.000 1.088 41 T CB 0.245 69.107 68.868 -0.010 0.000 0.946 41 T HN 0.275 nan 8.240 nan 0.000 0.480 42 G N 1.813 110.616 108.800 0.004 0.000 2.153 42 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.252 42 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.252 42 G C 0.052 174.962 174.900 0.016 0.000 0.994 42 G CA 0.200 45.305 45.100 0.009 0.000 0.698 42 G HN 0.736 nan 8.290 nan 0.000 0.521 43 R N -0.171 120.344 120.500 0.024 0.000 2.807 43 R HA 0.623 4.961 4.340 -0.004 0.000 0.276 43 R C 0.468 176.799 176.300 0.052 0.000 0.979 43 R CA -0.061 56.060 56.100 0.035 0.000 0.928 43 R CB 1.639 31.960 30.300 0.035 0.000 1.191 43 R HN 0.438 nan 8.270 nan 0.000 0.471 44 S N 1.024 116.757 115.700 0.056 0.000 2.592 44 S HA 0.187 4.655 4.470 -0.004 0.000 0.271 44 S C 1.514 176.173 174.600 0.099 0.000 1.326 44 S CA -0.668 57.573 58.200 0.068 0.000 1.024 44 S CB 0.628 63.859 63.200 0.053 0.000 0.921 44 S HN 0.624 nan 8.310 nan 0.000 0.527 45 I N 1.576 122.219 120.570 0.121 0.000 2.194 45 I HA -0.252 3.916 4.170 -0.004 0.000 0.246 45 I C 2.853 179.056 176.117 0.143 0.000 1.093 45 I CA 1.758 63.145 61.300 0.145 0.000 1.355 45 I CB -0.922 37.159 38.000 0.135 0.000 1.046 45 I HN 0.900 nan 8.210 nan 0.000 0.413 46 A N 0.224 123.115 122.820 0.118 0.000 1.908 46 A HA -0.304 4.014 4.320 -0.004 0.000 0.218 46 A C 2.041 179.696 177.584 0.118 0.000 1.181 46 A CA 2.266 54.371 52.037 0.112 0.000 0.627 46 A CB -0.645 18.378 19.000 0.039 0.000 0.818 46 A HN 0.449 nan 8.150 nan 0.000 0.445 47 D N 0.102 120.554 120.400 0.087 0.000 2.117 47 D HA -0.123 4.514 4.640 -0.004 0.000 0.197 47 D C 1.783 178.130 176.300 0.078 0.000 0.987 47 D CA 1.419 55.461 54.000 0.070 0.000 0.829 47 D CB -0.271 40.561 40.800 0.053 0.000 0.961 47 D HN 0.500 nan 8.370 nan 0.000 0.460 48 I N -0.502 120.118 120.570 0.083 0.000 2.179 48 I HA -0.249 3.919 4.170 -0.004 0.000 0.242 48 I C 2.168 178.309 176.117 0.040 0.000 1.088 48 I CA 0.614 61.953 61.300 0.065 0.000 1.357 48 I CB -0.369 37.709 38.000 0.130 0.000 1.051 48 I HN -0.054 nan 8.210 nan 0.000 0.409 49 F N 1.224 121.172 119.950 -0.003 0.000 2.095 49 F HA -0.271 4.254 4.527 -0.004 0.000 0.298 49 F C 2.634 178.424 175.800 -0.018 0.000 1.104 49 F CA 1.793 59.761 58.000 -0.054 0.000 1.232 49 F CB -0.753 38.147 39.000 -0.167 0.000 0.987 49 F HN 0.013 nan 8.300 nan 0.000 0.475 50 A N -0.774 122.154 122.820 0.180 0.000 1.969 50 A HA -0.141 4.177 4.320 -0.004 0.000 0.218 50 A C 2.179 179.807 177.584 0.074 0.000 1.169 50 A CA 2.203 54.301 52.037 0.102 0.000 0.635 50 A CB -1.158 17.884 19.000 0.069 0.000 0.810 50 A HN 0.445 nan 8.150 nan 0.000 0.445 51 T N -4.302 110.291 114.554 0.066 0.000 3.042 51 T HA 0.050 4.398 4.350 -0.004 0.000 0.245 51 T C 1.100 175.823 174.700 0.039 0.000 1.029 51 T CA 0.942 63.069 62.100 0.045 0.000 1.120 51 T CB -0.051 68.838 68.868 0.035 0.000 0.917 51 T HN 0.240 nan 8.240 nan 0.000 0.467 52 D N 1.375 121.798 120.400 0.039 0.000 2.366 52 D HA 0.357 4.995 4.640 -0.004 0.000 0.205 52 D C 1.294 177.616 176.300 0.036 0.000 1.022 52 D CA 1.092 55.107 54.000 0.026 0.000 0.868 52 D CB 0.465 41.271 40.800 0.011 0.000 0.953 52 D HN 0.717 nan 8.370 nan 0.000 0.514 53 G N 1.540 110.378 108.800 0.063 0.000 2.707 53 G HA2 -0.239 3.718 3.960 -0.004 0.000 0.686 53 G HA3 -0.239 3.718 3.960 -0.004 0.000 0.686 53 G C 0.526 175.486 174.900 0.100 0.000 1.315 53 G CA 0.008 45.165 45.100 0.095 0.000 0.832 53 G HN 0.085 nan 8.290 nan 0.000 0.573 54 E N -0.334 119.976 120.200 0.183 0.000 2.051 54 E HA -0.184 4.163 4.350 -0.004 0.000 0.192 54 E C 2.195 178.872 176.600 0.128 0.000 0.991 54 E CA 1.690 58.231 56.400 0.236 0.000 0.799 54 E CB -0.134 29.752 29.700 0.310 0.000 0.748 54 E HN 0.510 nan 8.360 nan 0.000 0.449 55 Q N 0.318 120.171 119.800 0.088 0.000 2.124 55 Q HA -0.187 4.151 4.340 -0.004 0.000 0.202 55 Q C 1.961 177.969 176.000 0.013 0.000 0.977 55 Q CA 1.520 57.353 55.803 0.051 0.000 0.850 55 Q CB -0.167 28.592 28.738 0.035 0.000 0.901 55 Q HN 0.298 nan 8.270 nan 0.000 0.429 56 E N 0.130 120.333 120.200 0.005 0.000 2.112 56 E HA -0.115 4.233 4.350 -0.004 0.000 0.190 56 E C 1.627 178.178 176.600 -0.082 0.000 0.979 56 E CA 0.461 56.842 56.400 -0.032 0.000 0.814 56 E CB -0.379 29.309 29.700 -0.020 0.000 0.762 56 E HN 0.242 nan 8.360 nan 0.000 0.460 57 F N 1.253 121.060 119.950 -0.239 0.000 2.091 57 F HA -0.232 4.293 4.527 -0.004 0.000 0.299 57 F C 1.951 177.608 175.800 -0.237 0.000 1.103 57 F CA 1.678 59.455 58.000 -0.371 0.000 1.228 57 F CB 0.012 38.486 39.000 -0.875 0.000 0.984 57 F HN -0.020 nan 8.300 nan 0.000 0.477 58 R N 0.339 120.779 120.500 -0.099 0.000 2.115 58 R HA -0.116 4.222 4.340 -0.004 0.000 0.230 58 R C 2.421 178.622 176.300 -0.166 0.000 1.111 58 R CA 1.267 57.306 56.100 -0.101 0.000 0.976 58 R CB -1.017 29.307 30.300 0.039 0.000 0.870 58 R HN 0.379 nan 8.270 nan 0.000 0.445 59 R N 0.925 121.341 120.500 -0.139 0.000 2.073 59 R HA -0.056 4.282 4.340 -0.004 0.000 0.234 59 R C 2.261 178.457 176.300 -0.173 0.000 1.134 59 R CA 1.301 57.326 56.100 -0.125 0.000 0.952 59 R CB -0.272 29.977 30.300 -0.084 0.000 0.850 59 R HN 0.143 nan 8.270 nan 0.000 0.433 60 I N 0.852 121.276 120.570 -0.244 0.000 2.163 60 I HA -0.280 3.888 4.170 -0.004 0.000 0.243 60 I C 2.635 178.559 176.117 -0.322 0.000 1.085 60 I CA 1.717 62.854 61.300 -0.271 0.000 1.347 60 I CB -0.460 37.351 38.000 -0.315 0.000 1.044 60 I HN 0.399 nan 8.210 nan 0.000 0.408 61 E N 1.210 121.118 120.200 -0.487 0.000 2.085 61 E HA -0.317 4.031 4.350 -0.004 0.000 0.194 61 E C 2.116 178.592 176.600 -0.207 0.000 0.994 61 E CA 1.663 57.828 56.400 -0.393 0.000 0.801 61 E CB -0.067 29.341 29.700 -0.486 0.000 0.743 61 E HN 0.475 nan 8.360 nan 0.000 0.453 62 E N 0.175 120.273 120.200 -0.169 0.000 2.085 62 E HA -0.249 4.099 4.350 -0.004 0.000 0.194 62 E C 1.661 178.208 176.600 -0.089 0.000 0.994 62 E CA 1.752 58.091 56.400 -0.101 0.000 0.801 62 E CB -0.003 29.649 29.700 -0.079 0.000 0.743 62 E HN 0.293 nan 8.360 nan 0.000 0.453 63 D N -0.093 120.246 120.400 -0.102 0.000 2.097 63 D HA -0.149 4.489 4.640 -0.004 0.000 0.195 63 D C 2.089 178.343 176.300 -0.077 0.000 0.989 63 D CA 1.174 55.126 54.000 -0.081 0.000 0.827 63 D CB -0.284 40.466 40.800 -0.082 0.000 0.966 63 D HN 0.122 nan 8.370 nan 0.000 0.456 64 V N 0.792 120.647 119.914 -0.100 0.000 2.287 64 V HA -0.219 3.899 4.120 -0.004 0.000 0.248 64 V C 2.684 178.732 176.094 -0.076 0.000 1.053 64 V CA 1.126 63.372 62.300 -0.090 0.000 1.027 64 V CB -0.479 31.278 31.823 -0.110 0.000 0.646 64 V HN 0.055 nan 8.190 nan 0.000 0.447 65 V N -0.299 119.568 119.914 -0.078 0.000 2.343 65 V HA -0.255 3.863 4.120 -0.004 0.000 0.247 65 V C 2.577 178.634 176.094 -0.061 0.000 1.051 65 V CA 2.086 64.346 62.300 -0.067 0.000 1.036 65 V CB -0.775 31.013 31.823 -0.058 0.000 0.654 65 V HN 0.463 nan 8.190 nan 0.000 0.451 66 R N 0.132 120.602 120.500 -0.049 0.000 2.083 66 R HA -0.166 4.172 4.340 -0.004 0.000 0.237 66 R C 2.459 178.746 176.300 -0.022 0.000 1.137 66 R CA 1.586 57.667 56.100 -0.030 0.000 0.951 66 R CB -0.679 29.608 30.300 -0.021 0.000 0.851 66 R HN 0.541 nan 8.270 nan 0.000 0.434 67 A N 1.224 124.027 122.820 -0.028 0.000 1.883 67 A HA -0.167 4.150 4.320 -0.004 0.000 0.217 67 A C 2.388 179.967 177.584 -0.008 0.000 1.186 67 A CA 1.838 53.865 52.037 -0.017 0.000 0.624 67 A CB -0.763 18.221 19.000 -0.025 0.000 0.822 67 A HN 0.426 nan 8.150 nan 0.000 0.444 68 A N -0.399 122.405 122.820 -0.027 0.000 1.902 68 A HA -0.049 4.269 4.320 -0.004 0.000 0.217 68 A C 2.167 179.757 177.584 0.009 0.000 1.181 68 A CA 1.527 53.555 52.037 -0.014 0.000 0.623 68 A CB -0.605 18.358 19.000 -0.062 0.000 0.818 68 A HN 0.480 nan 8.150 nan 0.000 0.443 69 L N -0.946 120.242 121.223 -0.059 0.000 2.141 69 L HA -0.169 4.169 4.340 -0.004 0.000 0.209 69 L C 3.032 179.917 176.870 0.026 0.000 1.094 69 L CA 0.910 55.665 54.840 -0.141 0.000 0.763 69 L CB -0.448 41.445 42.059 -0.277 0.000 0.908 69 L HN 0.453 nan 8.230 nan 0.000 0.437 70 A N -0.563 122.285 122.820 0.046 0.000 1.929 70 A HA -0.164 4.154 4.320 -0.004 0.000 0.216 70 A C 1.746 179.369 177.584 0.065 0.000 1.176 70 A CA 1.830 53.908 52.037 0.069 0.000 0.628 70 A CB -0.155 18.871 19.000 0.044 0.000 0.816 70 A HN 0.360 nan 8.150 nan 0.000 0.444 71 D N -2.854 117.585 120.400 0.065 0.000 2.473 71 D HA 0.130 4.768 4.640 -0.004 0.000 0.230 71 D C -0.006 176.356 176.300 0.103 0.000 1.097 71 D CA 0.118 54.158 54.000 0.067 0.000 0.861 71 D CB -0.090 40.741 40.800 0.052 0.000 1.114 71 D HN 0.522 nan 8.370 nan 0.000 0.500 72 H N 1.125 120.196 119.070 0.001 0.000 2.527 72 H HA 0.212 4.767 4.556 -0.002 0.000 0.321 72 H C -0.023 175.312 175.328 0.011 0.000 1.087 72 H CA 0.170 56.219 56.048 0.000 0.000 1.337 72 H CB 1.060 30.815 29.762 -0.012 0.000 1.440 72 H HN -0.335 nan 8.280 nan 0.000 0.490 73 D N 2.313 122.435 120.400 -0.463 0.000 2.369 73 D HA 0.154 4.792 4.640 -0.004 0.000 0.211 73 D C 1.265 177.329 176.300 -0.393 0.000 1.077 73 D CA 0.608 54.424 54.000 -0.308 0.000 0.842 73 D CB 0.726 41.429 40.800 -0.161 0.000 0.947 73 D HN 0.730 nan 8.370 nan 0.000 0.509 74 G N -0.221 108.098 108.800 -0.802 0.000 3.182 74 G HA2 0.387 4.344 3.960 -0.004 0.000 0.167 74 G HA3 0.387 4.344 3.960 -0.004 0.000 0.167 74 G C -0.364 174.477 174.900 -0.098 0.000 1.537 74 G CA -0.192 44.687 45.100 -0.368 0.000 1.046 74 G HN -0.006 nan 8.290 nan 0.000 0.580 75 V N 0.608 120.595 119.914 0.123 0.000 2.427 75 V HA 0.495 4.613 4.120 -0.004 0.000 0.286 75 V C -0.766 175.467 176.094 0.232 0.000 1.034 75 V CA -0.466 61.919 62.300 0.141 0.000 0.893 75 V CB 1.351 33.230 31.823 0.093 0.000 0.982 75 V HN 0.450 nan 8.190 nan 0.000 0.452 76 L N 4.932 126.242 121.223 0.145 0.000 2.316 76 L HA 0.584 4.922 4.340 -0.004 0.000 0.280 76 L C 0.035 176.924 176.870 0.032 0.000 1.006 76 L CA 0.413 55.301 54.840 0.080 0.000 0.836 76 L CB 1.785 43.886 42.059 0.071 0.000 1.221 76 L HN 0.608 nan 8.230 nan 0.000 0.418 77 S N 5.727 121.434 115.700 0.012 0.000 2.422 77 S HA 0.503 4.970 4.470 -0.004 0.000 0.298 77 S C -0.480 174.126 174.600 0.011 0.000 1.118 77 S CA -0.396 57.811 58.200 0.013 0.000 1.083 77 S CB 0.843 64.051 63.200 0.014 0.000 0.971 77 S HN 0.577 nan 8.310 nan 0.000 0.478 78 L N 4.372 125.605 121.223 0.017 0.000 2.290 78 L HA 0.574 4.912 4.340 -0.004 0.000 0.284 78 L C 0.836 177.744 176.870 0.063 0.000 1.078 78 L CA 0.117 54.977 54.840 0.034 0.000 0.815 78 L CB 0.304 42.391 42.059 0.045 0.000 1.162 78 L HN 0.693 nan 8.230 nan 0.000 0.435 79 G N 3.243 112.090 108.800 0.078 0.000 2.484 79 G HA2 0.233 4.190 3.960 -0.004 0.000 0.235 79 G HA3 0.233 4.190 3.960 -0.004 0.000 0.235 79 G C 0.938 175.927 174.900 0.147 0.000 1.282 79 G CA 0.021 45.190 45.100 0.115 0.000 0.857 79 G HN 1.062 nan 8.290 nan 0.000 0.571 80 G N 0.739 109.630 108.800 0.152 0.000 2.462 80 G HA2 0.044 4.002 3.960 -0.004 0.000 0.220 80 G HA3 0.044 4.002 3.960 -0.004 0.000 0.220 80 G C 1.340 176.339 174.900 0.165 0.000 1.121 80 G CA 1.242 46.449 45.100 0.178 0.000 0.758 80 G HN 1.044 nan 8.290 nan 0.000 0.559 81 G N -0.451 108.439 108.800 0.150 0.000 3.192 81 G HA2 0.398 4.356 3.960 -0.004 0.000 0.239 81 G HA3 0.398 4.356 3.960 -0.004 0.000 0.239 81 G C 1.599 176.564 174.900 0.109 0.000 1.084 81 G CA 1.085 46.253 45.100 0.114 0.000 0.784 81 G HN 0.471 nan 8.290 nan 0.000 0.540 82 A N 0.469 123.363 122.820 0.122 0.000 1.917 82 A HA -0.055 4.263 4.320 -0.004 0.000 0.219 82 A C 2.450 180.055 177.584 0.035 0.000 1.182 82 A CA 1.760 53.845 52.037 0.079 0.000 0.633 82 A CB -0.778 18.263 19.000 0.069 0.000 0.819 82 A HN 0.439 nan 8.150 nan 0.000 0.448 83 V N 1.004 120.930 119.914 0.021 0.000 2.660 83 V HA -0.238 3.879 4.120 -0.004 0.000 0.257 83 V C 2.779 178.824 176.094 -0.082 0.000 1.088 83 V CA 2.758 65.026 62.300 -0.053 0.000 1.106 83 V CB -0.920 30.793 31.823 -0.183 0.000 0.686 83 V HN 0.891 nan 8.190 nan 0.000 0.481 84 T N -3.134 111.383 114.554 -0.061 0.000 3.035 84 T HA 0.010 4.358 4.350 -0.004 0.000 0.268 84 T C 1.014 175.701 174.700 -0.022 0.000 1.109 84 T CA 0.800 62.869 62.100 -0.050 0.000 1.119 84 T CB -0.308 68.546 68.868 -0.025 0.000 0.900 84 T HN 0.414 nan 8.240 nan 0.000 0.503 85 S N 3.468 119.163 115.700 -0.008 0.000 2.448 85 S HA 0.291 4.758 4.470 -0.004 0.000 0.279 85 S C -1.625 172.967 174.600 -0.014 0.000 1.195 85 S CA -1.160 57.036 58.200 -0.006 0.000 1.051 85 S CB 1.455 64.652 63.200 -0.005 0.000 0.948 85 S HN 0.208 nan 8.310 nan 0.000 0.493 86 P HA -0.101 nan 4.420 nan 0.000 0.216 86 P C 1.662 178.957 177.300 -0.008 0.000 1.150 86 P CA 0.919 64.011 63.100 -0.013 0.000 0.843 86 P CB -0.003 31.691 31.700 -0.010 0.000 0.787 87 G N -0.599 108.195 108.800 -0.009 0.000 2.432 87 G HA2 -0.207 3.750 3.960 -0.004 0.000 0.219 87 G HA3 -0.207 3.750 3.960 -0.004 0.000 0.219 87 G C 1.597 176.494 174.900 -0.005 0.000 1.135 87 G CA 0.529 45.624 45.100 -0.008 0.000 0.767 87 G HN 0.164 nan 8.290 nan 0.000 0.550 88 V N 0.802 120.711 119.914 -0.008 0.000 2.307 88 V HA -0.168 3.950 4.120 -0.004 0.000 0.245 88 V C 2.923 179.021 176.094 0.008 0.000 1.045 88 V CA 1.935 64.233 62.300 -0.004 0.000 1.024 88 V CB -0.439 31.381 31.823 -0.005 0.000 0.651 88 V HN 0.346 nan 8.190 nan 0.000 0.449 89 R N 0.300 120.802 120.500 0.004 0.000 2.096 89 R HA -0.092 4.246 4.340 -0.004 0.000 0.235 89 R C 2.414 178.727 176.300 0.021 0.000 1.127 89 R CA 1.391 57.497 56.100 0.009 0.000 0.968 89 R CB -0.595 29.701 30.300 -0.006 0.000 0.861 89 R HN 0.536 nan 8.270 nan 0.000 0.440 90 A N 1.653 124.483 122.820 0.017 0.000 1.873 90 A HA -0.078 4.239 4.320 -0.004 0.000 0.215 90 A C 2.431 180.040 177.584 0.042 0.000 1.186 90 A CA 1.605 53.656 52.037 0.023 0.000 0.616 90 A CB -0.656 18.352 19.000 0.013 0.000 0.823 90 A HN 0.368 nan 8.150 nan 0.000 0.442 91 A N -0.428 122.417 122.820 0.041 0.000 1.972 91 A HA -0.016 4.302 4.320 -0.004 0.000 0.219 91 A C 2.097 179.760 177.584 0.131 0.000 1.169 91 A CA 1.424 53.501 52.037 0.065 0.000 0.635 91 A CB -0.588 18.431 19.000 0.031 0.000 0.810 91 A HN 0.480 nan 8.150 nan 0.000 0.446 92 L N -0.503 120.782 121.223 0.104 0.000 2.201 92 L HA -0.025 4.312 4.340 -0.004 0.000 0.212 92 L C 1.676 178.678 176.870 0.220 0.000 1.105 92 L CA 0.195 55.130 54.840 0.158 0.000 0.775 92 L CB -0.614 41.496 42.059 0.086 0.000 0.913 92 L HN 0.392 nan 8.230 nan 0.000 0.440 93 A N 0.156 123.051 122.820 0.125 0.000 2.548 93 A HA 0.363 4.681 4.320 -0.004 0.000 0.247 93 A C 1.341 178.939 177.584 0.022 0.000 1.067 93 A CA 0.751 52.830 52.037 0.070 0.000 0.757 93 A CB -0.270 18.752 19.000 0.037 0.000 0.996 93 A HN 0.566 nan 8.150 nan 0.000 0.504 94 G N 1.645 110.433 108.800 -0.020 0.000 2.232 94 G HA2 -0.172 3.785 3.960 -0.004 0.000 0.226 94 G HA3 -0.172 3.785 3.960 -0.004 0.000 0.226 94 G C 0.335 175.107 174.900 -0.213 0.000 0.996 94 G CA 0.280 45.306 45.100 -0.124 0.000 0.626 94 G HN 0.968 nan 8.290 nan 0.000 0.509 95 H N 0.831 119.912 119.070 0.019 0.000 2.509 95 H HA 0.468 5.023 4.556 -0.002 0.000 0.359 95 H C 0.065 175.408 175.328 0.026 0.000 1.253 95 H CA 0.798 56.859 56.048 0.022 0.000 1.373 95 H CB 0.762 30.539 29.762 0.026 0.000 1.555 95 H HN 0.101 nan 8.280 nan 0.000 0.586 96 T N 2.457 117.108 114.554 0.162 0.000 2.723 96 T HA 0.247 4.595 4.350 -0.004 0.000 0.297 96 T C 0.075 174.839 174.700 0.108 0.000 0.925 96 T CA -0.469 61.694 62.100 0.106 0.000 1.030 96 T CB -0.216 68.700 68.868 0.079 0.000 0.905 96 T HN 0.174 nan 8.240 nan 0.000 0.502 97 V N 4.989 124.961 119.914 0.098 0.000 2.376 97 V HA 0.321 4.439 4.120 -0.004 0.000 0.287 97 V C -0.078 176.072 176.094 0.094 0.000 1.015 97 V CA -0.844 61.510 62.300 0.090 0.000 0.834 97 V CB 1.703 33.581 31.823 0.092 0.000 1.001 97 V HN 0.654 nan 8.190 nan 0.000 0.428 98 V N 5.666 125.631 119.914 0.085 0.000 2.333 98 V HA 0.304 4.421 4.120 -0.004 0.000 0.274 98 V C -0.608 175.556 176.094 0.117 0.000 1.028 98 V CA -0.684 61.672 62.300 0.094 0.000 0.851 98 V CB 1.166 33.031 31.823 0.070 0.000 1.000 98 V HN 0.743 nan 8.190 nan 0.000 0.456 99 Y N 6.416 126.700 120.300 -0.027 0.000 2.404 99 Y HA 0.491 5.038 4.550 -0.005 0.000 0.344 99 Y C -0.110 175.746 175.900 -0.072 0.000 0.970 99 Y CA -1.691 56.363 58.100 -0.076 0.000 1.180 99 Y CB 0.901 39.345 38.460 -0.025 0.000 1.138 99 Y HN 0.533 nan 8.280 nan 0.000 0.510 100 L N 6.850 128.063 121.223 -0.016 0.000 2.385 100 L HA 0.234 4.572 4.340 -0.004 0.000 0.285 100 L C 0.237 176.915 176.870 -0.321 0.000 1.125 100 L CA 0.038 54.787 54.840 -0.152 0.000 0.890 100 L CB 0.175 42.199 42.059 -0.059 0.000 1.251 100 L HN 0.602 nan 8.230 nan 0.000 0.445 101 E N 5.090 124.969 120.200 -0.534 0.000 2.200 101 E HA 0.542 4.889 4.350 -0.004 0.000 0.283 101 E C -0.749 175.695 176.600 -0.259 0.000 1.015 101 E CA -0.554 55.450 56.400 -0.661 0.000 0.819 101 E CB 1.137 30.352 29.700 -0.808 0.000 1.081 101 E HN 0.552 nan 8.360 nan 0.000 0.397 102 I N 0.650 121.150 120.570 -0.116 0.000 2.865 102 I HA 0.516 4.683 4.170 -0.004 0.000 0.302 102 I C -0.115 176.023 176.117 0.036 0.000 1.140 102 I CA -1.072 60.214 61.300 -0.023 0.000 1.021 102 I CB 2.032 40.041 38.000 0.017 0.000 1.233 102 I HN 0.458 nan 8.210 nan 0.000 0.427 103 S N 3.198 118.918 115.700 0.033 0.000 2.600 103 S HA 0.470 4.937 4.470 -0.004 0.000 0.265 103 S C 1.255 175.923 174.600 0.113 0.000 1.325 103 S CA -0.049 58.187 58.200 0.060 0.000 1.002 103 S CB 1.486 64.706 63.200 0.033 0.000 0.921 103 S HN 1.034 nan 8.310 nan 0.000 0.554 104 A N 1.777 124.673 122.820 0.126 0.000 1.883 104 A HA 0.089 4.406 4.320 -0.004 0.000 0.217 104 A C 2.408 180.067 177.584 0.124 0.000 1.186 104 A CA 1.945 54.093 52.037 0.185 0.000 0.624 104 A CB -1.709 17.374 19.000 0.139 0.000 0.822 104 A HN 1.359 nan 8.150 nan 0.000 0.444 105 A N -0.675 122.180 122.820 0.058 0.000 1.930 105 A HA -0.095 4.222 4.320 -0.004 0.000 0.217 105 A C 1.964 179.534 177.584 -0.024 0.000 1.175 105 A CA 2.053 54.096 52.037 0.011 0.000 0.627 105 A CB -0.436 18.569 19.000 0.008 0.000 0.815 105 A HN 0.520 nan 8.150 nan 0.000 0.443 106 E N 0.108 120.302 120.200 -0.011 0.000 2.051 106 E HA -0.061 4.287 4.350 -0.004 0.000 0.192 106 E C 2.024 178.581 176.600 -0.072 0.000 0.991 106 E CA 1.566 57.947 56.400 -0.030 0.000 0.799 106 E CB -0.806 28.887 29.700 -0.011 0.000 0.748 106 E HN 0.404 nan 8.360 nan 0.000 0.449 107 G N 0.050 108.817 108.800 -0.054 0.000 2.446 107 G HA2 -0.247 3.710 3.960 -0.004 0.000 0.217 107 G HA3 -0.247 3.710 3.960 -0.004 0.000 0.217 107 G C 1.760 176.269 174.900 -0.652 0.000 1.168 107 G CA 1.130 46.098 45.100 -0.220 0.000 0.771 107 G HN 0.260 nan 8.290 nan 0.000 0.551 108 V N 0.593 120.186 119.914 -0.535 0.000 2.287 108 V HA -0.209 3.908 4.120 -0.004 0.000 0.248 108 V C 2.812 178.744 176.094 -0.270 0.000 1.053 108 V CA 2.293 64.330 62.300 -0.439 0.000 1.027 108 V CB -0.503 31.206 31.823 -0.191 0.000 0.646 108 V HN 0.382 nan 8.190 nan 0.000 0.447 109 R N -0.288 120.106 120.500 -0.176 0.000 2.096 109 R HA -0.130 4.207 4.340 -0.004 0.000 0.235 109 R C 2.441 178.671 176.300 -0.117 0.000 1.127 109 R CA 1.526 57.557 56.100 -0.116 0.000 0.968 109 R CB -0.123 30.132 30.300 -0.076 0.000 0.861 109 R HN 0.430 nan 8.270 nan 0.000 0.440 110 R N -0.807 119.610 120.500 -0.138 0.000 2.275 110 R HA -0.007 4.331 4.340 -0.004 0.000 0.199 110 R C 1.276 177.513 176.300 -0.106 0.000 0.989 110 R CA 1.392 57.431 56.100 -0.102 0.000 1.016 110 R CB 0.358 30.611 30.300 -0.078 0.000 0.918 110 R HN 0.322 nan 8.270 nan 0.000 0.473 111 T N -4.101 110.350 114.554 -0.171 0.000 3.092 111 T HA 0.128 4.476 4.350 -0.004 0.000 0.258 111 T C 1.574 176.213 174.700 -0.102 0.000 1.031 111 T CA 0.135 62.155 62.100 -0.135 0.000 0.925 111 T CB 1.033 69.780 68.868 -0.202 0.000 1.036 111 T HN 0.151 nan 8.240 nan 0.000 0.544 112 G N 1.033 109.773 108.800 -0.099 0.000 2.598 112 G HA2 0.433 4.391 3.960 -0.004 0.000 0.215 112 G HA3 0.433 4.391 3.960 -0.004 0.000 0.215 112 G C 1.048 175.923 174.900 -0.042 0.000 1.131 112 G CA 0.093 45.153 45.100 -0.066 0.000 0.785 112 G HN 1.079 nan 8.290 nan 0.000 0.539 113 G N 0.185 108.963 108.800 -0.037 0.000 2.693 113 G HA2 -0.270 3.687 3.960 -0.004 0.000 0.226 113 G HA3 -0.270 3.687 3.960 -0.004 0.000 0.226 113 G C 0.500 175.387 174.900 -0.022 0.000 1.354 113 G CA 0.085 45.170 45.100 -0.024 0.000 0.873 113 G HN 0.208 nan 8.290 nan 0.000 0.562 114 N N -0.028 118.663 118.700 -0.016 0.000 2.412 114 N HA 0.066 4.803 4.740 -0.004 0.000 0.184 114 N C 1.331 176.832 175.510 -0.014 0.000 1.101 114 N CA 1.146 54.187 53.050 -0.014 0.000 0.881 114 N CB 0.092 38.572 38.487 -0.011 0.000 0.969 114 N HN 0.760 nan 8.380 nan 0.000 0.459 115 T N 0.018 114.563 114.554 -0.015 0.000 2.932 115 T HA 0.082 4.430 4.350 -0.004 0.000 0.312 115 T C 1.606 176.297 174.700 -0.016 0.000 1.071 115 T CA -0.124 61.968 62.100 -0.014 0.000 1.128 115 T CB 0.911 69.770 68.868 -0.014 0.000 0.984 115 T HN -0.204 nan 8.240 nan 0.000 0.549 116 V N 5.069 124.975 119.914 -0.013 0.000 2.878 116 V HA 0.164 4.282 4.120 -0.004 0.000 0.250 116 V C 1.593 177.678 176.094 -0.014 0.000 1.075 116 V CA 1.122 63.414 62.300 -0.014 0.000 1.096 116 V CB -0.216 31.600 31.823 -0.011 0.000 0.724 116 V HN 0.673 nan 8.190 nan 0.000 0.467 117 R N 0.826 121.318 120.500 -0.013 0.000 2.860 117 R HA 0.258 4.596 4.340 -0.004 0.000 0.282 117 R C -1.858 174.434 176.300 -0.015 0.000 1.408 117 R CA -1.529 54.563 56.100 -0.013 0.000 1.636 117 R CB 0.640 30.934 30.300 -0.010 0.000 1.187 117 R HN 0.329 nan 8.270 nan 0.000 0.611 118 P HA -0.149 nan 4.420 nan 0.000 0.216 118 P C 1.324 178.613 177.300 -0.017 0.000 1.150 118 P CA 0.948 64.035 63.100 -0.021 0.000 0.837 118 P CB 0.343 32.025 31.700 -0.030 0.000 0.786 119 L N -1.018 120.196 121.223 -0.016 0.000 2.187 119 L HA -0.132 4.205 4.340 -0.004 0.000 0.213 119 L C 2.592 179.457 176.870 -0.009 0.000 1.100 119 L CA 1.014 55.846 54.840 -0.012 0.000 0.765 119 L CB -0.857 41.196 42.059 -0.010 0.000 0.904 119 L HN -0.070 nan 8.230 nan 0.000 0.437 120 L N -0.506 120.711 121.223 -0.009 0.000 2.456 120 L HA -0.092 4.246 4.340 -0.004 0.000 0.224 120 L C 2.488 179.354 176.870 -0.007 0.000 1.148 120 L CA 0.515 55.350 54.840 -0.007 0.000 0.825 120 L CB -0.583 41.472 42.059 -0.007 0.000 0.937 120 L HN 0.215 nan 8.230 nan 0.000 0.450 121 A N -0.023 122.793 122.820 -0.007 0.000 2.238 121 A HA 0.415 4.733 4.320 -0.004 0.000 0.208 121 A C 1.223 178.804 177.584 -0.005 0.000 1.177 121 A CA 0.691 52.724 52.037 -0.006 0.000 0.804 121 A CB -0.308 18.688 19.000 -0.007 0.000 0.823 121 A HN 0.449 nan 8.150 nan 0.000 0.482 122 G N -0.749 108.048 108.800 -0.004 0.000 2.663 122 G HA2 -0.048 3.909 3.960 -0.004 0.000 0.686 122 G HA3 -0.048 3.909 3.960 -0.004 0.000 0.686 122 G C -1.511 173.388 174.900 -0.000 0.000 1.288 122 G CA -0.217 44.882 45.100 -0.002 0.000 0.836 122 G HN 0.146 nan 8.290 nan 0.000 0.584 123 P HA 0.121 nan 4.420 nan 0.000 0.236 123 P C 0.836 178.142 177.300 0.011 0.000 1.177 123 P CA 1.099 64.203 63.100 0.006 0.000 0.773 123 P CB 0.209 31.913 31.700 0.006 0.000 0.878 124 D N 0.524 120.929 120.400 0.009 0.000 2.092 124 D HA -0.172 4.465 4.640 -0.004 0.000 0.193 124 D C 2.160 178.473 176.300 0.021 0.000 0.994 124 D CA 1.098 55.105 54.000 0.011 0.000 0.828 124 D CB -0.526 40.277 40.800 0.005 0.000 0.963 124 D HN 0.092 nan 8.370 nan 0.000 0.450 125 R N 0.420 120.933 120.500 0.021 0.000 2.083 125 R HA -0.129 4.209 4.340 -0.004 0.000 0.237 125 R C 2.052 178.391 176.300 0.065 0.000 1.137 125 R CA 1.560 57.681 56.100 0.035 0.000 0.951 125 R CB -0.271 30.041 30.300 0.020 0.000 0.851 125 R HN 0.171 nan 8.270 nan 0.000 0.434 126 A N 1.092 123.940 122.820 0.047 0.000 1.902 126 A HA -0.139 4.179 4.320 -0.004 0.000 0.217 126 A C 1.941 179.587 177.584 0.105 0.000 1.181 126 A CA 1.363 53.439 52.037 0.064 0.000 0.623 126 A CB -0.340 18.674 19.000 0.022 0.000 0.818 126 A HN 0.331 nan 8.150 nan 0.000 0.443 127 E N 0.316 120.555 120.200 0.065 0.000 2.106 127 E HA -0.133 4.215 4.350 -0.004 0.000 0.192 127 E C 1.915 178.549 176.600 0.058 0.000 0.984 127 E CA 0.885 57.319 56.400 0.056 0.000 0.806 127 E CB -0.265 29.454 29.700 0.031 0.000 0.750 127 E HN 0.436 nan 8.360 nan 0.000 0.458 128 K N 0.234 120.668 120.400 0.056 0.000 2.097 128 K HA -0.150 4.167 4.320 -0.004 0.000 0.206 128 K C 2.173 178.800 176.600 0.045 0.000 1.049 128 K CA 0.740 57.049 56.287 0.035 0.000 0.933 128 K CB -0.629 31.886 32.500 0.025 0.000 0.717 128 K HN 0.225 nan 8.250 nan 0.000 0.442 129 Y N 2.113 122.412 120.300 -0.002 0.000 2.128 129 Y HA -0.226 4.321 4.550 -0.004 0.000 0.284 129 Y C 2.315 178.223 175.900 0.014 0.000 1.154 129 Y CA 1.683 59.788 58.100 0.007 0.000 1.149 129 Y CB -0.041 38.425 38.460 0.009 0.000 0.976 129 Y HN -0.022 nan 8.280 nan 0.000 0.505 130 R N -0.166 120.442 120.500 0.181 0.000 2.081 130 R HA -0.152 4.186 4.340 -0.004 0.000 0.235 130 R C 2.528 178.823 176.300 -0.009 0.000 1.131 130 R CA 1.088 57.250 56.100 0.104 0.000 0.960 130 R CB -0.680 29.687 30.300 0.112 0.000 0.856 130 R HN 0.444 nan 8.270 nan 0.000 0.436 131 A N 1.411 124.221 122.820 -0.018 0.000 1.883 131 A HA -0.194 4.124 4.320 -0.004 0.000 0.217 131 A C 2.117 179.651 177.584 -0.084 0.000 1.186 131 A CA 1.277 53.289 52.037 -0.041 0.000 0.624 131 A CB -0.554 18.428 19.000 -0.030 0.000 0.822 131 A HN 0.256 nan 8.150 nan 0.000 0.444 132 L N -1.213 119.926 121.223 -0.140 0.000 2.017 132 L HA -0.179 4.159 4.340 -0.004 0.000 0.208 132 L C 2.484 179.240 176.870 -0.190 0.000 1.073 132 L CA 2.767 57.498 54.840 -0.181 0.000 0.745 132 L CB -0.510 41.402 42.059 -0.244 0.000 0.894 132 L HN 0.463 nan 8.230 nan 0.000 0.432 133 M N -0.022 119.422 119.600 -0.260 0.000 2.082 133 M HA -0.217 4.261 4.480 -0.004 0.000 0.258 133 M C 2.185 178.451 176.300 -0.058 0.000 1.069 133 M CA 2.323 57.536 55.300 -0.146 0.000 1.102 133 M CB -0.860 31.679 32.600 -0.103 0.000 1.336 133 M HN 0.323 nan 8.290 nan 0.000 0.404 134 A N -0.650 122.139 122.820 -0.051 0.000 1.972 134 A HA -0.177 4.141 4.320 -0.004 0.000 0.219 134 A C 2.200 179.755 177.584 -0.048 0.000 1.169 134 A CA 1.879 53.898 52.037 -0.029 0.000 0.635 134 A CB -0.632 18.357 19.000 -0.019 0.000 0.810 134 A HN 0.632 nan 8.150 nan 0.000 0.446 135 K N -1.132 119.224 120.400 -0.074 0.000 2.098 135 K HA 0.015 4.333 4.320 -0.004 0.000 0.203 135 K C 2.232 178.749 176.600 -0.138 0.000 1.051 135 K CA 0.719 56.952 56.287 -0.090 0.000 0.957 135 K CB -0.084 32.363 32.500 -0.088 0.000 0.738 135 K HN 0.259 nan 8.250 nan 0.000 0.447 136 R N 0.436 120.837 120.500 -0.165 0.000 2.080 136 R HA 0.102 4.439 4.340 -0.004 0.000 0.222 136 R C 2.316 178.414 176.300 -0.338 0.000 1.107 136 R CA 0.944 56.851 56.100 -0.322 0.000 0.980 136 R CB -0.577 29.554 30.300 -0.281 0.000 0.879 136 R HN 0.128 nan 8.270 nan 0.000 0.439 137 A N 2.453 125.227 122.820 -0.077 0.000 1.892 137 A HA -0.131 4.186 4.320 -0.004 0.000 0.218 137 A C -0.492 177.075 177.584 -0.027 0.000 1.188 137 A CA 1.475 53.552 52.037 0.067 0.000 0.631 137 A CB -1.523 17.574 19.000 0.161 0.000 0.822 137 A HN 0.186 nan 8.150 nan 0.000 0.447 138 P HA -0.109 nan 4.420 nan 0.000 0.218 138 P C 1.405 178.646 177.300 -0.098 0.000 1.149 138 P CA 0.848 63.922 63.100 -0.044 0.000 0.817 138 P CB -0.164 31.509 31.700 -0.043 0.000 0.785 139 L N -2.860 118.242 121.223 -0.202 0.000 2.109 139 L HA -0.152 4.186 4.340 -0.004 0.000 0.207 139 L C 2.484 179.207 176.870 -0.245 0.000 1.086 139 L CA 1.364 56.059 54.840 -0.242 0.000 0.760 139 L CB -1.042 40.819 42.059 -0.329 0.000 0.910 139 L HN -0.047 nan 8.230 nan 0.000 0.437 140 Y N 0.089 120.206 120.300 -0.304 0.000 2.242 140 Y HA -0.121 4.427 4.550 -0.004 0.000 0.291 140 Y C 2.803 178.409 175.900 -0.492 0.000 1.137 140 Y CA 0.606 58.363 58.100 -0.571 0.000 1.181 140 Y CB -0.501 37.232 38.460 -1.211 0.000 0.989 140 Y HN 0.022 nan 8.280 nan 0.000 0.527 141 R N 0.357 120.772 120.500 -0.142 0.000 2.083 141 R HA -0.166 4.172 4.340 -0.004 0.000 0.237 141 R C 2.276 178.603 176.300 0.046 0.000 1.137 141 R CA 1.379 57.522 56.100 0.071 0.000 0.951 141 R CB -0.671 29.692 30.300 0.105 0.000 0.851 141 R HN 0.380 nan 8.270 nan 0.000 0.434 142 R N 0.246 120.746 120.500 0.000 0.000 2.083 142 R HA -0.114 4.224 4.340 -0.004 0.000 0.237 142 R C 2.226 178.538 176.300 0.020 0.000 1.137 142 R CA 1.905 58.009 56.100 0.006 0.000 0.951 142 R CB -0.420 29.869 30.300 -0.018 0.000 0.851 142 R HN 0.259 nan 8.270 nan 0.000 0.434 143 V N -1.967 117.957 119.914 0.017 0.000 3.541 143 V HA 0.287 4.405 4.120 -0.004 0.000 0.267 143 V C 0.841 176.973 176.094 0.063 0.000 1.213 143 V CA 0.289 62.613 62.300 0.039 0.000 1.149 143 V CB -0.464 31.386 31.823 0.045 0.000 0.822 143 V HN 0.165 nan 8.190 nan 0.000 0.462 144 A N 1.454 124.319 122.820 0.075 0.000 2.407 144 A HA 0.499 4.817 4.320 -0.004 0.000 0.248 144 A C 1.311 178.953 177.584 0.097 0.000 1.082 144 A CA 0.575 52.680 52.037 0.113 0.000 0.785 144 A CB 0.430 19.542 19.000 0.187 0.000 1.020 144 A HN 0.784 nan 8.150 nan 0.000 0.489 145 T N -0.929 113.683 114.554 0.096 0.000 2.971 145 T HA 0.365 4.712 4.350 -0.004 0.000 0.252 145 T C 0.336 175.086 174.700 0.083 0.000 1.022 145 T CA 0.342 62.490 62.100 0.080 0.000 0.980 145 T CB -0.065 68.843 68.868 0.066 0.000 1.044 145 T HN 0.580 nan 8.240 nan 0.000 0.501 146 M N 1.928 121.588 119.600 0.101 0.000 2.165 146 M HA 0.513 4.990 4.480 -0.004 0.000 0.283 146 M C -1.740 174.632 176.300 0.119 0.000 0.978 146 M CA -0.586 54.777 55.300 0.104 0.000 0.948 146 M CB 1.952 34.612 32.600 0.099 0.000 1.599 146 M HN 0.001 nan 8.290 nan 0.000 0.450 147 R N 2.892 123.453 120.500 0.102 0.000 2.346 147 R HA 0.720 5.057 4.340 -0.004 0.000 0.311 147 R C -1.189 175.092 176.300 -0.031 0.000 0.983 147 R CA -0.691 55.434 56.100 0.042 0.000 0.880 147 R CB 1.952 32.275 30.300 0.038 0.000 1.100 147 R HN 0.455 nan 8.270 nan 0.000 0.453 148 V N 2.331 122.161 119.914 -0.141 0.000 2.483 148 V HA 0.089 4.207 4.120 -0.004 0.000 0.297 148 V C -0.587 175.341 176.094 -0.277 0.000 1.027 148 V CA -0.903 61.252 62.300 -0.242 0.000 0.855 148 V CB 1.767 33.457 31.823 -0.221 0.000 0.995 148 V HN 0.675 nan 8.190 nan 0.000 0.424 149 D N 3.709 123.950 120.400 -0.264 0.000 2.344 149 D HA 0.091 4.729 4.640 -0.004 0.000 0.253 149 D C 1.191 177.377 176.300 -0.189 0.000 1.255 149 D CA 0.279 54.158 54.000 -0.203 0.000 0.894 149 D CB 1.462 42.176 40.800 -0.145 0.000 1.067 149 D HN 0.742 nan 8.370 nan 0.000 0.492 150 T N 0.309 114.766 114.554 -0.161 0.000 3.105 150 T HA 0.122 4.470 4.350 -0.004 0.000 0.253 150 T C 0.552 175.203 174.700 -0.081 0.000 1.047 150 T CA -0.693 61.334 62.100 -0.121 0.000 0.944 150 T CB -0.218 68.587 68.868 -0.105 0.000 1.016 150 T HN 0.166 nan 8.240 nan 0.000 0.544 151 N N 3.128 121.782 118.700 -0.076 0.000 2.447 151 N HA 0.106 4.844 4.740 -0.004 0.000 0.263 151 N C 0.197 175.681 175.510 -0.043 0.000 1.226 151 N CA 0.166 53.185 53.050 -0.050 0.000 0.906 151 N CB 0.242 38.703 38.487 -0.043 0.000 1.060 151 N HN 0.415 nan 8.380 nan 0.000 0.468 152 R N 0.561 121.041 120.500 -0.034 0.000 3.405 152 R HA -0.242 4.096 4.340 -0.004 0.000 0.258 152 R C -0.442 175.840 176.300 -0.030 0.000 1.030 152 R CA 0.830 56.913 56.100 -0.029 0.000 0.691 152 R CB -1.135 29.151 30.300 -0.024 0.000 1.093 152 R HN 0.536 nan 8.270 nan 0.000 0.448 153 R N 0.431 120.910 120.500 -0.036 0.000 2.670 153 R HA 0.263 4.600 4.340 -0.004 0.000 0.289 153 R C 0.018 176.302 176.300 -0.026 0.000 0.965 153 R CA -0.885 55.196 56.100 -0.033 0.000 0.899 153 R CB 1.416 31.687 30.300 -0.049 0.000 1.173 153 R HN 0.117 nan 8.270 nan 0.000 0.456 154 N N 2.579 121.269 118.700 -0.018 0.000 2.479 154 N HA 0.030 4.767 4.740 -0.004 0.000 0.257 154 N C -1.799 173.704 175.510 -0.011 0.000 1.232 154 N CA -1.209 51.834 53.050 -0.012 0.000 0.920 154 N CB 1.238 39.721 38.487 -0.007 0.000 1.105 154 N HN 0.226 nan 8.380 nan 0.000 0.444 155 P HA -0.037 nan 4.420 nan 0.000 0.219 155 P C 1.057 178.359 177.300 0.002 0.000 1.146 155 P CA 0.897 63.994 63.100 -0.005 0.000 0.808 155 P CB 0.008 31.706 31.700 -0.002 0.000 0.779 156 G N 0.182 108.984 108.800 0.004 0.000 2.402 156 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.216 156 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.216 156 G C 1.618 176.527 174.900 0.016 0.000 1.162 156 G CA 0.801 45.907 45.100 0.010 0.000 0.777 156 G HN 0.321 nan 8.290 nan 0.000 0.539 157 A N 0.077 122.905 122.820 0.013 0.000 1.929 157 A HA 0.181 4.499 4.320 -0.004 0.000 0.216 157 A C 2.560 180.167 177.584 0.039 0.000 1.176 157 A CA 1.533 53.584 52.037 0.024 0.000 0.628 157 A CB -0.431 18.577 19.000 0.013 0.000 0.816 157 A HN 0.223 nan 8.150 nan 0.000 0.444 158 V N -0.361 119.560 119.914 0.013 0.000 2.343 158 V HA -0.220 3.898 4.120 -0.004 0.000 0.247 158 V C 2.562 178.688 176.094 0.052 0.000 1.051 158 V CA 1.960 64.262 62.300 0.004 0.000 1.036 158 V CB -0.748 31.058 31.823 -0.028 0.000 0.654 158 V HN 0.364 nan 8.190 nan 0.000 0.451 159 V N -0.051 119.887 119.914 0.039 0.000 2.343 159 V HA -0.274 3.844 4.120 -0.004 0.000 0.247 159 V C 2.600 178.727 176.094 0.054 0.000 1.051 159 V CA 2.140 64.465 62.300 0.043 0.000 1.036 159 V CB -0.780 31.058 31.823 0.027 0.000 0.654 159 V HN 0.482 nan 8.190 nan 0.000 0.451 160 R N -0.779 119.754 120.500 0.054 0.000 2.081 160 R HA -0.210 4.128 4.340 -0.004 0.000 0.235 160 R C 2.308 178.646 176.300 0.064 0.000 1.131 160 R CA 1.956 58.085 56.100 0.048 0.000 0.960 160 R CB -0.602 29.721 30.300 0.039 0.000 0.856 160 R HN 0.703 nan 8.270 nan 0.000 0.436 161 H N 0.740 119.807 119.070 -0.004 0.000 2.319 161 H HA -0.108 4.447 4.556 -0.002 0.000 0.299 161 H C 1.927 177.255 175.328 -0.001 0.000 1.092 161 H CA 2.130 58.175 56.048 -0.004 0.000 1.302 161 H CB -0.047 29.710 29.762 -0.008 0.000 1.373 161 H HN 0.094 nan 8.280 nan 0.000 0.497 162 I N 0.015 120.690 120.570 0.174 0.000 2.179 162 I HA -0.258 3.910 4.170 -0.004 0.000 0.242 162 I C 2.248 178.381 176.117 0.026 0.000 1.088 162 I CA 1.026 62.390 61.300 0.107 0.000 1.357 162 I CB -0.221 37.839 38.000 0.100 0.000 1.051 162 I HN 0.298 nan 8.210 nan 0.000 0.409 163 L N -0.038 121.197 121.223 0.020 0.000 2.131 163 L HA -0.178 4.159 4.340 -0.004 0.000 0.210 163 L C 2.485 179.342 176.870 -0.022 0.000 1.092 163 L CA 1.066 55.907 54.840 0.001 0.000 0.759 163 L CB -0.521 41.541 42.059 0.006 0.000 0.903 163 L HN 0.180 nan 8.230 nan 0.000 0.435 164 S N -0.446 115.225 115.700 -0.049 0.000 2.507 164 S HA -0.044 4.423 4.470 -0.004 0.000 0.235 164 S C 1.533 176.082 174.600 -0.085 0.000 0.988 164 S CA 0.864 59.020 58.200 -0.073 0.000 0.944 164 S CB -0.129 63.008 63.200 -0.105 0.000 0.762 164 S HN 0.423 nan 8.310 nan 0.000 0.526 165 R N 0.063 120.513 120.500 -0.083 0.000 2.543 165 R HA 0.382 4.719 4.340 -0.004 0.000 0.323 165 R C 0.047 176.332 176.300 -0.025 0.000 1.002 165 R CA 0.040 56.100 56.100 -0.067 0.000 1.106 165 R CB 0.379 30.622 30.300 -0.095 0.000 1.280 165 R HN 0.257 nan 8.270 nan 0.000 0.549 166 L N 0.972 122.184 121.223 -0.017 0.000 3.366 166 L HA 0.255 4.592 4.340 -0.004 0.000 0.304 166 L C -0.228 176.639 176.870 -0.006 0.000 1.292 166 L CA -0.059 54.780 54.840 -0.003 0.000 1.012 166 L CB 0.813 42.877 42.059 0.008 0.000 1.414 166 L HN 0.106 nan 8.230 nan 0.000 0.603 167 Q N 0.679 120.472 119.800 -0.012 0.000 2.373 167 Q HA 0.326 4.664 4.340 -0.004 0.000 0.255 167 Q C -0.605 175.390 176.000 -0.008 0.000 0.980 167 Q CA 0.002 55.798 55.803 -0.011 0.000 0.882 167 Q CB 2.426 31.155 28.738 -0.015 0.000 1.249 167 Q HN -0.001 nan 8.270 nan 0.000 0.438 168 V N 3.520 123.430 119.914 -0.007 0.000 2.444 168 V HA 0.285 4.402 4.120 -0.004 0.000 0.294 168 V C -2.000 174.090 176.094 -0.007 0.000 1.022 168 V CA -1.692 60.604 62.300 -0.007 0.000 0.850 168 V CB 1.182 33.001 31.823 -0.006 0.000 0.992 168 V HN 0.752 nan 8.190 nan 0.000 0.426 169 P HA 0.191 nan 4.420 nan 0.000 0.268 169 P C 0.065 177.361 177.300 -0.006 0.000 1.208 169 P CA 0.026 63.122 63.100 -0.006 0.000 0.777 169 P CB 0.342 32.038 31.700 -0.006 0.000 0.875 170 S N 2.675 118.372 115.700 -0.005 0.000 2.560 170 S HA 0.189 4.657 4.470 -0.004 0.000 0.284 170 S C -1.798 172.799 174.600 -0.005 0.000 1.327 170 S CA -0.633 57.565 58.200 -0.005 0.000 1.055 170 S CB -0.443 62.754 63.200 -0.004 0.000 0.868 170 S HN 0.437 nan 8.310 nan 0.000 0.506 171 P HA 0.180 nan 4.420 nan 0.000 0.272 171 P C -0.212 177.085 177.300 -0.004 0.000 1.223 171 P CA -0.335 62.762 63.100 -0.004 0.000 0.784 171 P CB 0.679 32.377 31.700 -0.004 0.000 0.923 172 S N 0.047 115.745 115.700 -0.004 0.000 2.624 172 S HA 0.317 4.784 4.470 -0.004 0.000 0.263 172 S C 1.899 176.497 174.600 -0.003 0.000 1.287 172 S CA 0.337 58.535 58.200 -0.003 0.000 0.990 172 S CB 0.323 63.521 63.200 -0.003 0.000 0.950 172 S HN 0.565 nan 8.310 nan 0.000 0.561 173 E N 1.350 121.548 120.200 -0.003 0.000 2.077 173 E HA -0.080 4.268 4.350 -0.004 0.000 0.193 173 E C 2.280 178.879 176.600 -0.003 0.000 0.989 173 E CA 1.826 58.224 56.400 -0.003 0.000 0.800 173 E CB -1.369 28.330 29.700 -0.002 0.000 0.746 173 E HN 0.816 nan 8.360 nan 0.000 0.452 174 A N 1.150 123.968 122.820 -0.003 0.000 1.873 174 A HA 0.091 4.409 4.320 -0.004 0.000 0.218 174 A C 2.895 180.477 177.584 -0.003 0.000 1.193 174 A CA 3.160 55.195 52.037 -0.003 0.000 0.629 174 A CB -1.068 17.930 19.000 -0.003 0.000 0.826 174 A HN 1.181 nan 8.150 nan 0.000 0.447 175 A N -1.163 121.655 122.820 -0.003 0.000 1.917 175 A HA 0.007 4.325 4.320 -0.004 0.000 0.219 175 A C 1.746 179.328 177.584 -0.003 0.000 1.182 175 A CA 1.947 53.982 52.037 -0.004 0.000 0.633 175 A CB -1.320 17.678 19.000 -0.004 0.000 0.819 175 A HN 0.487 nan 8.150 nan 0.000 0.448 176 T N 0.000 114.552 114.554 -0.003 0.000 3.816 176 T HA 0.000 4.348 4.350 -0.004 0.000 0.228 176 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 176 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 176 T HN 0.000 nan 8.240 nan 0.000 0.658