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 3jyw_1_P DATA FIRST_RESID 2 DATA SEQUENCE ANLRTQKRLA ASVVGVGKRK VWLDPNETSE IAQANSRNAI RKLVKNGTIV DATA SEQUENCE KKAVTVHSKS RTRAHAQSKR EGRHSGYGKR KGTREARLPS QVVWIRRLRV DATA SEQUENCE LRRLLAKYRD AGKIDKHLYH VLYKESKGNA FKHKRALVEH IAAAAAAAAA DATA SEQUENCE AAAAAAAAAA AAAAAAAAAA AAAAAA 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 0.000 177.576 177.584 -0.014 0.000 1.274 2 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 3 N N 2.361 121.053 118.700 -0.013 0.000 2.420 3 N HA 0.324 5.064 4.740 -0.000 0.000 0.262 3 N C 0.211 175.711 175.510 -0.017 0.000 1.144 3 N CA -0.142 52.900 53.050 -0.013 0.000 0.952 3 N CB 1.066 39.547 38.487 -0.011 0.000 1.081 3 N HN 0.526 nan 8.380 nan 0.000 0.480 4 L N 2.589 123.800 121.223 -0.020 0.000 3.110 4 L HA 0.234 4.574 4.340 -0.000 0.000 0.266 4 L C 1.513 178.371 176.870 -0.021 0.000 1.257 4 L CA 0.161 54.986 54.840 -0.024 0.000 1.038 4 L CB -0.108 41.931 42.059 -0.033 0.000 1.395 4 L HN 0.403 nan 8.230 nan 0.000 0.566 5 R N -0.768 119.723 120.500 -0.015 0.000 2.115 5 R HA -0.042 4.298 4.340 -0.000 0.000 0.226 5 R C 1.841 178.135 176.300 -0.011 0.000 1.100 5 R CA 1.344 57.437 56.100 -0.012 0.000 0.980 5 R CB -0.253 30.041 30.300 -0.009 0.000 0.875 5 R HN 0.196 nan 8.270 nan 0.000 0.445 6 T N 1.351 115.899 114.554 -0.011 0.000 2.746 6 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 6 T C 1.667 176.360 174.700 -0.011 0.000 1.039 6 T CA 1.328 63.422 62.100 -0.010 0.000 1.142 6 T CB -0.085 68.777 68.868 -0.010 0.000 0.866 6 T HN 0.166 nan 8.240 nan 0.000 0.444 7 Q N 0.757 120.548 119.800 -0.016 0.000 2.123 7 Q HA 0.095 4.435 4.340 -0.000 0.000 0.199 7 Q C 2.215 178.203 176.000 -0.019 0.000 0.966 7 Q CA 1.083 56.874 55.803 -0.020 0.000 0.845 7 Q CB -0.177 28.544 28.738 -0.029 0.000 0.907 7 Q HN 0.429 nan 8.270 nan 0.000 0.439 8 K N 0.364 120.753 120.400 -0.019 0.000 2.026 8 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 8 K C 2.142 178.738 176.600 -0.007 0.000 1.048 8 K CA 1.201 57.479 56.287 -0.015 0.000 0.929 8 K CB 0.005 32.497 32.500 -0.014 0.000 0.713 8 K HN 0.032 nan 8.250 nan 0.000 0.439 9 R N 0.143 120.640 120.500 -0.005 0.000 2.062 9 R HA -0.102 4.238 4.340 -0.000 0.000 0.231 9 R C 2.167 178.468 176.300 0.000 0.000 1.136 9 R CA 1.354 57.453 56.100 -0.001 0.000 0.948 9 R CB -0.181 30.118 30.300 -0.002 0.000 0.845 9 R HN 0.117 nan 8.270 nan 0.000 0.430 10 L N 0.492 121.714 121.223 -0.002 0.000 2.291 10 L HA 0.048 4.388 4.340 -0.000 0.000 0.214 10 L C 2.272 179.144 176.870 0.003 0.000 1.120 10 L CA 1.391 56.231 54.840 0.000 0.000 0.799 10 L CB -0.439 41.619 42.059 -0.002 0.000 0.925 10 L HN 0.262 nan 8.230 nan 0.000 0.446 11 A N -0.515 122.306 122.820 0.001 0.000 1.969 11 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 11 A C 2.521 180.115 177.584 0.015 0.000 1.169 11 A CA 1.513 53.553 52.037 0.005 0.000 0.635 11 A CB -0.660 18.339 19.000 -0.001 0.000 0.810 11 A HN 0.361 nan 8.150 nan 0.000 0.445 12 A N -0.361 122.468 122.820 0.015 0.000 1.855 12 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 12 A C 2.439 180.034 177.584 0.018 0.000 1.191 12 A CA 2.059 54.108 52.037 0.020 0.000 0.613 12 A CB -0.880 18.131 19.000 0.017 0.000 0.829 12 A HN 0.460 nan 8.150 nan 0.000 0.442 13 S N -0.252 115.456 115.700 0.013 0.000 2.402 13 S HA -0.113 4.357 4.470 -0.000 0.000 0.229 13 S C 1.914 176.521 174.600 0.013 0.000 1.021 13 S CA 1.449 59.656 58.200 0.012 0.000 0.974 13 S CB -0.603 62.602 63.200 0.008 0.000 0.800 13 S HN 0.807 nan 8.310 nan 0.000 0.484 14 V N -0.633 119.289 119.914 0.013 0.000 2.809 14 V HA 0.105 4.225 4.120 -0.000 0.000 0.256 14 V C 1.889 177.993 176.094 0.017 0.000 1.080 14 V CA 1.025 63.333 62.300 0.013 0.000 1.102 14 V CB -0.588 31.242 31.823 0.012 0.000 0.705 14 V HN 0.366 nan 8.190 nan 0.000 0.475 15 V N 0.999 120.926 119.914 0.022 0.000 2.825 15 V HA 0.538 4.658 4.120 -0.000 0.000 0.246 15 V C 1.522 177.630 176.094 0.023 0.000 1.068 15 V CA 1.475 63.791 62.300 0.026 0.000 1.088 15 V CB 0.028 31.872 31.823 0.036 0.000 0.733 15 V HN 1.220 nan 8.190 nan 0.000 0.468 16 G N 0.380 109.193 108.800 0.021 0.000 2.467 16 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.242 16 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.242 16 G C -0.486 174.427 174.900 0.021 0.000 1.127 16 G CA 0.065 45.176 45.100 0.018 0.000 0.924 16 G HN 0.863 nan 8.290 nan 0.000 0.499 17 V N -0.775 119.153 119.914 0.024 0.000 3.130 17 V HA 0.939 5.059 4.120 -0.000 0.000 0.310 17 V C 1.246 177.355 176.094 0.024 0.000 1.158 17 V CA -0.182 62.134 62.300 0.027 0.000 1.029 17 V CB 1.806 33.650 31.823 0.036 0.000 1.057 17 V HN 0.947 nan 8.190 nan 0.000 0.436 18 G N 0.545 109.359 108.800 0.023 0.000 2.525 18 G HA2 0.239 4.199 3.960 -0.000 0.000 0.276 18 G HA3 0.239 4.199 3.960 -0.000 0.000 0.276 18 G C 0.580 175.493 174.900 0.022 0.000 1.388 18 G CA -0.055 45.057 45.100 0.020 0.000 1.050 18 G HN 0.785 nan 8.290 nan 0.000 0.520 19 K N -0.469 119.942 120.400 0.018 0.000 1.984 19 K HA -0.071 4.249 4.320 -0.000 0.000 0.209 19 K C 2.533 179.147 176.600 0.023 0.000 1.046 19 K CA 1.432 57.730 56.287 0.017 0.000 0.934 19 K CB -0.150 32.357 32.500 0.013 0.000 0.717 19 K HN 0.496 nan 8.250 nan 0.000 0.438 20 R N 1.397 121.913 120.500 0.026 0.000 2.161 20 R HA 0.010 4.350 4.340 -0.000 0.000 0.213 20 R C 1.879 178.209 176.300 0.050 0.000 1.055 20 R CA 1.087 57.207 56.100 0.033 0.000 0.996 20 R CB 0.019 30.336 30.300 0.029 0.000 0.901 20 R HN -0.099 nan 8.270 nan 0.000 0.456 21 K N 1.229 121.660 120.400 0.052 0.000 2.097 21 K HA -0.046 4.274 4.320 -0.000 0.000 0.206 21 K C 0.595 177.256 176.600 0.102 0.000 1.049 21 K CA 1.155 57.483 56.287 0.068 0.000 0.933 21 K CB -0.192 32.342 32.500 0.056 0.000 0.717 21 K HN 0.246 nan 8.250 nan 0.000 0.442 22 V N 0.029 119.999 119.914 0.092 0.000 2.540 22 V HA 0.081 4.201 4.120 -0.000 0.000 0.297 22 V C -0.148 176.040 176.094 0.157 0.000 1.024 22 V CA -0.724 61.647 62.300 0.117 0.000 1.105 22 V CB -0.052 31.814 31.823 0.071 0.000 0.938 22 V HN 0.274 nan 8.190 nan 0.000 0.482 23 W N 5.857 127.160 121.300 0.005 0.000 2.509 23 W HA 0.750 5.410 4.660 -0.000 0.000 0.351 23 W C -1.081 175.440 176.519 0.004 0.000 1.107 23 W CA -1.203 56.145 57.345 0.005 0.000 1.264 23 W CB 1.632 31.095 29.460 0.005 0.000 1.312 23 W HN 0.743 nan 8.180 nan 0.000 0.608 24 L N 3.933 124.554 121.223 -1.004 0.000 2.393 24 L HA 0.344 4.684 4.340 -0.000 0.000 0.260 24 L C -0.815 175.068 176.870 -1.644 0.000 1.002 24 L CA -0.617 53.648 54.840 -0.958 0.000 0.818 24 L CB 1.891 43.664 42.059 -0.477 0.000 1.369 24 L HN 0.447 nan 8.230 nan 0.000 0.412 25 D N 4.229 123.994 120.400 -1.058 0.000 2.317 25 D HA 0.248 4.888 4.640 -0.000 0.000 0.252 25 D C -1.898 174.188 176.300 -0.357 0.000 1.174 25 D CA -1.279 52.316 54.000 -0.675 0.000 0.866 25 D CB 1.983 42.647 40.800 -0.227 0.000 1.127 25 D HN 0.402 nan 8.370 nan 0.000 0.467 26 P HA 0.013 nan 4.420 nan 0.000 0.249 26 P C 0.628 177.883 177.300 -0.075 0.000 1.229 26 P CA 0.277 63.294 63.100 -0.138 0.000 0.788 26 P CB 0.524 32.181 31.700 -0.072 0.000 1.072 27 N N 1.066 119.733 118.700 -0.056 0.000 2.176 27 N HA -0.113 4.627 4.740 -0.000 0.000 0.187 27 N C 0.798 176.286 175.510 -0.036 0.000 1.043 27 N CA 0.769 53.803 53.050 -0.027 0.000 0.851 27 N CB -0.061 38.425 38.487 -0.002 0.000 1.018 27 N HN -0.176 nan 8.380 nan 0.000 0.436 28 E N -0.343 119.830 120.200 -0.045 0.000 2.674 28 E HA 0.136 4.486 4.350 -0.000 0.000 0.240 28 E C 0.101 176.667 176.600 -0.057 0.000 1.213 28 E CA -0.218 56.158 56.400 -0.040 0.000 1.357 28 E CB -0.228 29.456 29.700 -0.026 0.000 1.467 28 E HN 0.444 nan 8.360 nan 0.000 0.448 29 T N -2.449 112.068 114.554 -0.063 0.000 3.055 29 T HA -0.079 4.271 4.350 -0.000 0.000 0.265 29 T C 1.848 176.517 174.700 -0.051 0.000 1.111 29 T CA 0.876 62.934 62.100 -0.071 0.000 1.118 29 T CB 0.097 68.921 68.868 -0.074 0.000 0.909 29 T HN 0.140 nan 8.240 nan 0.000 0.501 30 S N 1.390 117.067 115.700 -0.038 0.000 2.368 30 S HA -0.119 4.351 4.470 -0.000 0.000 0.224 30 S C 2.066 176.651 174.600 -0.027 0.000 1.029 30 S CA 1.402 59.585 58.200 -0.029 0.000 0.988 30 S CB -0.367 62.820 63.200 -0.022 0.000 0.838 30 S HN 0.729 nan 8.310 nan 0.000 0.462 31 E N -0.150 120.033 120.200 -0.027 0.000 2.371 31 E HA -0.011 4.339 4.350 -0.000 0.000 0.194 31 E C 1.672 178.256 176.600 -0.027 0.000 1.012 31 E CA 0.491 56.878 56.400 -0.023 0.000 0.860 31 E CB 0.043 29.732 29.700 -0.019 0.000 0.811 31 E HN 0.463 nan 8.360 nan 0.000 0.502 32 I N 1.062 121.610 120.570 -0.037 0.000 2.202 32 I HA -0.155 4.015 4.170 -0.000 0.000 0.242 32 I C 2.507 178.604 176.117 -0.034 0.000 1.091 32 I CA 1.190 62.465 61.300 -0.042 0.000 1.368 32 I CB -1.645 36.318 38.000 -0.063 0.000 1.058 32 I HN 0.116 nan 8.210 nan 0.000 0.410 33 A N 0.304 123.105 122.820 -0.033 0.000 1.933 33 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 33 A C 2.355 179.927 177.584 -0.020 0.000 1.175 33 A CA 1.761 53.782 52.037 -0.027 0.000 0.628 33 A CB -0.771 18.214 19.000 -0.026 0.000 0.814 33 A HN 0.554 nan 8.150 nan 0.000 0.444 34 Q N -0.621 119.168 119.800 -0.019 0.000 2.297 34 Q HA 0.119 4.459 4.340 -0.000 0.000 0.204 34 Q C 0.734 176.726 176.000 -0.013 0.000 0.962 34 Q CA 0.674 56.468 55.803 -0.014 0.000 0.879 34 Q CB -0.174 28.556 28.738 -0.013 0.000 0.947 34 Q HN 0.562 nan 8.270 nan 0.000 0.462 35 A N 0.841 123.652 122.820 -0.014 0.000 2.506 35 A HA 0.239 4.559 4.320 -0.000 0.000 0.320 35 A C -0.446 177.130 177.584 -0.012 0.000 1.424 35 A CA -0.593 51.437 52.037 -0.012 0.000 1.044 35 A CB 0.202 19.195 19.000 -0.013 0.000 1.140 35 A HN 0.412 nan 8.150 nan 0.000 0.538 36 N N 0.892 119.586 118.700 -0.009 0.000 2.240 36 N HA -0.026 4.714 4.740 -0.000 0.000 0.187 36 N C 1.166 176.672 175.510 -0.007 0.000 1.042 36 N CA 1.261 54.306 53.050 -0.009 0.000 0.861 36 N CB -0.151 38.331 38.487 -0.007 0.000 1.026 36 N HN 0.689 nan 8.380 nan 0.000 0.441 37 S N 0.396 116.093 115.700 -0.005 0.000 2.608 37 S HA 0.204 4.674 4.470 -0.000 0.000 0.261 37 S C 1.004 175.602 174.600 -0.002 0.000 1.314 37 S CA -0.545 57.654 58.200 -0.003 0.000 0.992 37 S CB 1.203 64.401 63.200 -0.002 0.000 0.935 37 S HN 0.141 nan 8.310 nan 0.000 0.564 38 R N 0.718 121.217 120.500 -0.000 0.000 2.115 38 R HA -0.067 4.273 4.340 -0.000 0.000 0.230 38 R C 2.264 178.565 176.300 0.002 0.000 1.111 38 R CA 1.129 57.230 56.100 0.001 0.000 0.976 38 R CB -0.559 29.742 30.300 0.002 0.000 0.870 38 R HN 0.740 nan 8.270 nan 0.000 0.445 39 N N 0.615 119.316 118.700 0.001 0.000 2.166 39 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 39 N C 1.566 177.077 175.510 0.001 0.000 1.019 39 N CA 1.377 54.428 53.050 0.002 0.000 0.856 39 N CB 0.116 38.603 38.487 0.001 0.000 0.993 39 N HN 0.204 nan 8.380 nan 0.000 0.426 40 A N 1.519 124.339 122.820 -0.000 0.000 1.898 40 A HA -0.017 4.303 4.320 -0.000 0.000 0.214 40 A C 2.121 179.704 177.584 -0.002 0.000 1.183 40 A CA 0.777 52.813 52.037 -0.002 0.000 0.622 40 A CB -0.532 18.465 19.000 -0.004 0.000 0.824 40 A HN 0.502 nan 8.150 nan 0.000 0.444 41 I N -3.855 116.714 120.570 -0.002 0.000 3.251 41 I HA 0.075 4.245 4.170 -0.000 0.000 0.277 41 I C 1.851 177.971 176.117 0.004 0.000 1.268 41 I CA 0.655 61.954 61.300 -0.002 0.000 1.449 41 I CB -0.180 37.818 38.000 -0.004 0.000 1.083 41 I HN 0.065 nan 8.210 nan 0.000 0.464 42 R N 1.317 121.820 120.500 0.005 0.000 2.276 42 R HA 0.033 4.373 4.340 -0.000 0.000 0.203 42 R C 2.126 178.432 176.300 0.009 0.000 1.017 42 R CA 0.298 56.404 56.100 0.009 0.000 1.010 42 R CB -0.089 30.215 30.300 0.008 0.000 0.900 42 R HN 0.364 nan 8.270 nan 0.000 0.469 43 K N 1.069 121.473 120.400 0.007 0.000 2.228 43 K HA -0.028 4.292 4.320 -0.000 0.000 0.202 43 K C 1.615 178.221 176.600 0.009 0.000 1.051 43 K CA 0.784 57.075 56.287 0.007 0.000 0.960 43 K CB 0.206 32.708 32.500 0.004 0.000 0.743 43 K HN 0.191 nan 8.250 nan 0.000 0.458 44 L N 0.611 121.839 121.223 0.008 0.000 2.313 44 L HA -0.076 4.264 4.340 -0.000 0.000 0.214 44 L C 2.133 179.016 176.870 0.022 0.000 1.119 44 L CA 0.177 55.023 54.840 0.010 0.000 0.809 44 L CB -0.071 41.987 42.059 -0.001 0.000 0.933 44 L HN -0.095 nan 8.230 nan 0.000 0.449 45 V N -0.025 119.903 119.914 0.024 0.000 2.453 45 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 45 V C 2.299 178.412 176.094 0.032 0.000 1.048 45 V CA 1.532 63.851 62.300 0.033 0.000 1.049 45 V CB -0.478 31.362 31.823 0.028 0.000 0.672 45 V HN 0.434 nan 8.190 nan 0.000 0.457 46 K N 0.379 120.793 120.400 0.024 0.000 2.283 46 K HA -0.103 4.217 4.320 -0.000 0.000 0.202 46 K C 1.761 178.376 176.600 0.026 0.000 1.048 46 K CA 1.473 57.774 56.287 0.022 0.000 0.948 46 K CB -0.242 32.268 32.500 0.016 0.000 0.742 46 K HN 0.597 nan 8.250 nan 0.000 0.458 47 N N -0.220 118.497 118.700 0.029 0.000 2.173 47 N HA -0.040 4.700 4.740 -0.000 0.000 0.184 47 N C 0.659 176.202 175.510 0.054 0.000 1.025 47 N CA 0.862 53.934 53.050 0.035 0.000 0.852 47 N CB 0.338 38.843 38.487 0.030 0.000 0.998 47 N HN 0.244 nan 8.380 nan 0.000 0.427 48 G N 0.008 108.849 108.800 0.068 0.000 2.392 48 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.215 48 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.215 48 G C 0.489 175.492 174.900 0.172 0.000 1.097 48 G CA 0.407 45.568 45.100 0.102 0.000 0.840 48 G HN 0.342 nan 8.290 nan 0.000 0.492 49 T N -0.639 113.996 114.554 0.134 0.000 3.042 49 T HA 0.353 4.703 4.350 -0.000 0.000 0.245 49 T C 1.314 176.088 174.700 0.123 0.000 1.029 49 T CA 0.734 62.903 62.100 0.115 0.000 1.120 49 T CB -0.063 68.792 68.868 -0.021 0.000 0.917 49 T HN 0.450 nan 8.240 nan 0.000 0.467 50 I N 3.338 123.966 120.570 0.098 0.000 2.308 50 I HA 0.397 4.567 4.170 -0.000 0.000 0.293 50 I C -0.926 175.286 176.117 0.160 0.000 1.078 50 I CA -0.512 60.850 61.300 0.104 0.000 1.292 50 I CB 0.890 38.921 38.000 0.051 0.000 1.423 50 I HN 0.004 nan 8.210 nan 0.000 0.493 51 V N 5.762 125.827 119.914 0.250 0.000 3.114 51 V HA 0.357 4.477 4.120 -0.000 0.000 0.308 51 V C -0.268 175.938 176.094 0.186 0.000 1.168 51 V CA -1.180 61.235 62.300 0.193 0.000 1.015 51 V CB 2.363 34.292 31.823 0.176 0.000 1.050 51 V HN 0.712 nan 8.190 nan 0.000 0.433 52 K N 1.194 121.655 120.400 0.102 0.000 2.154 52 K HA 0.482 4.802 4.320 -0.000 0.000 0.264 52 K C -0.350 176.285 176.600 0.060 0.000 1.008 52 K CA -0.599 55.741 56.287 0.089 0.000 0.937 52 K CB 1.306 33.839 32.500 0.055 0.000 1.002 52 K HN 0.574 nan 8.250 nan 0.000 0.469 53 K N 1.546 121.988 120.400 0.070 0.000 2.290 53 K HA 0.297 4.617 4.320 -0.000 0.000 0.250 53 K C -1.498 175.113 176.600 0.018 0.000 1.092 53 K CA -0.432 55.867 56.287 0.019 0.000 1.006 53 K CB 0.559 33.100 32.500 0.068 0.000 1.549 53 K HN 0.733 nan 8.250 nan 0.000 0.436 54 A N 3.411 126.231 122.820 -0.001 0.000 2.410 54 A HA 0.408 4.728 4.320 -0.000 0.000 0.289 54 A C -0.495 177.079 177.584 -0.016 0.000 1.200 54 A CA -0.609 51.440 52.037 0.020 0.000 0.751 54 A CB 1.111 20.140 19.000 0.049 0.000 1.161 54 A HN 0.376 nan 8.150 nan 0.000 0.459 55 V N 2.135 122.038 119.914 -0.019 0.000 2.838 55 V HA 0.256 4.376 4.120 -0.000 0.000 0.363 55 V C 0.119 176.193 176.094 -0.034 0.000 1.324 55 V CA 0.003 62.274 62.300 -0.048 0.000 1.220 55 V CB -0.021 31.761 31.823 -0.068 0.000 1.328 55 V HN 0.760 nan 8.190 nan 0.000 0.595 56 T N 0.742 115.285 114.554 -0.019 0.000 2.841 56 T HA 0.608 4.958 4.350 -0.000 0.000 0.283 56 T C -0.690 173.879 174.700 -0.219 0.000 1.000 56 T CA -0.407 61.683 62.100 -0.017 0.000 0.977 56 T CB 2.764 71.718 68.868 0.144 0.000 0.979 56 T HN 0.025 nan 8.240 nan 0.000 0.446 57 V N 3.555 123.318 119.914 -0.252 0.000 2.483 57 V HA 0.417 4.537 4.120 -0.000 0.000 0.295 57 V C -0.852 175.025 176.094 -0.362 0.000 1.035 57 V CA -0.660 61.394 62.300 -0.409 0.000 0.896 57 V CB 0.936 32.637 31.823 -0.203 0.000 0.986 57 V HN 1.013 nan 8.190 nan 0.000 0.447 58 H N 4.335 123.402 119.070 -0.005 0.000 2.726 58 H HA 0.389 4.945 4.556 0.000 0.000 0.244 58 H C 0.568 175.895 175.328 -0.001 0.000 1.669 58 H CA -0.161 55.885 56.048 -0.003 0.000 1.293 58 H CB 0.143 29.903 29.762 -0.003 0.000 1.640 58 H HN 0.709 nan 8.280 nan 0.000 0.553 59 S N 1.112 116.829 115.700 0.028 0.000 2.548 59 S HA 0.104 4.574 4.470 -0.000 0.000 0.277 59 S C 1.123 175.740 174.600 0.029 0.000 1.315 59 S CA -1.029 57.175 58.200 0.007 0.000 1.050 59 S CB 1.523 64.718 63.200 -0.008 0.000 0.918 59 S HN 0.459 nan 8.310 nan 0.000 0.497 60 K N 1.795 122.208 120.400 0.023 0.000 2.487 60 K HA 0.028 4.348 4.320 -0.000 0.000 0.192 60 K C 2.047 178.663 176.600 0.027 0.000 1.027 60 K CA 0.675 56.979 56.287 0.028 0.000 1.054 60 K CB -0.455 32.059 32.500 0.024 0.000 0.824 60 K HN 0.873 nan 8.250 nan 0.000 0.510 61 S N 0.932 116.646 115.700 0.023 0.000 2.353 61 S HA -0.194 4.276 4.470 -0.000 0.000 0.222 61 S C 2.052 176.673 174.600 0.035 0.000 1.035 61 S CA 0.939 59.153 58.200 0.023 0.000 1.025 61 S CB -0.225 62.985 63.200 0.016 0.000 0.902 61 S HN 0.295 nan 8.310 nan 0.000 0.440 62 R N 0.343 120.868 120.500 0.041 0.000 2.062 62 R HA 0.014 4.354 4.340 -0.000 0.000 0.229 62 R C 2.961 179.308 176.300 0.079 0.000 1.128 62 R CA 1.537 57.671 56.100 0.057 0.000 0.960 62 R CB -1.034 29.295 30.300 0.048 0.000 0.855 62 R HN 0.613 nan 8.270 nan 0.000 0.432 63 T N 1.283 115.875 114.554 0.062 0.000 2.746 63 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 63 T C 1.965 176.710 174.700 0.076 0.000 1.039 63 T CA 1.626 63.765 62.100 0.066 0.000 1.142 63 T CB -0.090 68.803 68.868 0.041 0.000 0.866 63 T HN 0.348 nan 8.240 nan 0.000 0.444 64 R N 0.513 121.045 120.500 0.054 0.000 2.148 64 R HA 0.245 4.585 4.340 -0.000 0.000 0.223 64 R C 2.473 178.797 176.300 0.040 0.000 1.088 64 R CA 1.203 57.328 56.100 0.041 0.000 0.985 64 R CB -0.644 29.672 30.300 0.026 0.000 0.880 64 R HN 0.422 nan 8.270 nan 0.000 0.451 65 A N 1.035 123.886 122.820 0.051 0.000 1.897 65 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 65 A C 1.997 179.599 177.584 0.029 0.000 1.181 65 A CA 1.448 53.507 52.037 0.037 0.000 0.620 65 A CB -0.777 18.250 19.000 0.046 0.000 0.821 65 A HN 0.587 nan 8.150 nan 0.000 0.443 66 H N -0.407 118.681 119.070 0.031 0.000 2.357 66 H HA 0.105 4.661 4.556 0.000 0.000 0.301 66 H C 2.211 177.539 175.328 0.000 0.000 1.082 66 H CA 1.555 57.630 56.048 0.045 0.000 1.342 66 H CB -0.058 29.741 29.762 0.061 0.000 1.389 66 H HN 0.423 nan 8.280 nan 0.000 0.511 67 A N 0.272 123.172 122.820 0.134 0.000 1.933 67 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 67 A C 2.220 179.800 177.584 -0.005 0.000 1.175 67 A CA 1.769 53.849 52.037 0.072 0.000 0.628 67 A CB -0.450 18.584 19.000 0.056 0.000 0.814 67 A HN 0.604 nan 8.150 nan 0.000 0.444 68 Q N -0.088 119.694 119.800 -0.030 0.000 2.079 68 Q HA -0.128 4.212 4.340 -0.000 0.000 0.200 68 Q C 2.522 178.457 176.000 -0.109 0.000 0.974 68 Q CA 1.858 57.629 55.803 -0.053 0.000 0.840 68 Q CB -0.180 28.535 28.738 -0.038 0.000 0.898 68 Q HN 0.871 nan 8.270 nan 0.000 0.430 69 S N 0.419 116.001 115.700 -0.195 0.000 2.377 69 S HA -0.093 4.377 4.470 -0.000 0.000 0.223 69 S C 1.865 176.229 174.600 -0.394 0.000 1.030 69 S CA 0.934 58.940 58.200 -0.325 0.000 0.970 69 S CB -0.127 62.786 63.200 -0.478 0.000 0.830 69 S HN 0.043 nan 8.310 nan 0.000 0.473 70 K N 1.598 121.775 120.400 -0.372 0.000 2.057 70 K HA 0.143 4.463 4.320 -0.000 0.000 0.206 70 K C 2.207 178.743 176.600 -0.107 0.000 1.050 70 K CA 1.057 57.205 56.287 -0.232 0.000 0.935 70 K CB -0.188 32.307 32.500 -0.009 0.000 0.715 70 K HN 0.380 nan 8.250 nan 0.000 0.439 71 R N -0.078 120.380 120.500 -0.070 0.000 2.313 71 R HA 0.021 4.361 4.340 -0.000 0.000 0.199 71 R C 1.824 178.097 176.300 -0.045 0.000 0.958 71 R CA 0.572 56.650 56.100 -0.037 0.000 1.047 71 R CB 0.111 30.402 30.300 -0.015 0.000 0.955 71 R HN 0.371 nan 8.270 nan 0.000 0.481 72 E N 0.423 120.579 120.200 -0.073 0.000 2.024 72 E HA -0.032 4.318 4.350 -0.000 0.000 0.190 72 E C 0.388 176.955 176.600 -0.055 0.000 0.974 72 E CA 1.038 57.401 56.400 -0.061 0.000 0.810 72 E CB 0.321 29.976 29.700 -0.075 0.000 0.775 72 E HN 0.278 nan 8.360 nan 0.000 0.453 73 G N 0.773 109.524 108.800 -0.081 0.000 2.885 73 G HA2 0.016 3.976 3.960 -0.000 0.000 0.233 73 G HA3 0.016 3.976 3.960 -0.000 0.000 0.233 73 G C -0.887 173.972 174.900 -0.068 0.000 2.964 73 G CA -0.569 44.498 45.100 -0.056 0.000 0.824 73 G HN 0.044 nan 8.290 nan 0.000 0.441 74 R N -0.714 119.700 120.500 -0.144 0.000 2.725 74 R HA 0.742 5.082 4.340 -0.000 0.000 0.277 74 R C 0.961 177.154 176.300 -0.179 0.000 0.987 74 R CA -0.430 55.589 56.100 -0.135 0.000 0.901 74 R CB 1.436 31.618 30.300 -0.197 0.000 1.207 74 R HN 0.541 nan 8.270 nan 0.000 0.463 75 H N -1.197 117.862 119.070 -0.018 0.000 4.778 75 H HA -0.214 4.342 4.556 -0.000 0.000 0.078 75 H C 0.119 175.454 175.328 0.011 0.000 0.593 75 H CA 1.220 57.267 56.048 -0.002 0.000 1.029 75 H CB -1.123 28.641 29.762 0.003 0.000 0.441 75 H HN 0.603 nan 8.280 nan 0.000 0.772 76 S N 1.858 117.619 115.700 0.102 0.000 4.120 76 S HA 0.430 4.900 4.470 -0.000 0.000 0.196 76 S C 1.287 175.915 174.600 0.046 0.000 1.447 76 S CA 0.037 58.266 58.200 0.048 0.000 0.939 76 S CB 0.837 64.048 63.200 0.019 0.000 1.496 76 S HN 0.615 nan 8.310 nan 0.000 0.460 77 G N 0.812 109.655 108.800 0.072 0.000 2.439 77 G HA2 0.033 3.993 3.960 -0.000 0.000 0.212 77 G HA3 0.033 3.993 3.960 -0.000 0.000 0.212 77 G C 0.758 175.761 174.900 0.171 0.000 1.199 77 G CA 0.422 45.582 45.100 0.100 0.000 0.807 77 G HN 0.644 nan 8.290 nan 0.000 0.537 78 Y N -0.157 120.161 120.300 0.029 0.000 2.472 78 Y HA 0.281 4.831 4.550 -0.000 0.000 0.283 78 Y C 2.248 178.166 175.900 0.029 0.000 1.038 78 Y CA 0.156 58.270 58.100 0.024 0.000 1.126 78 Y CB -0.034 38.435 38.460 0.016 0.000 1.374 78 Y HN 0.185 nan 8.280 nan 0.000 0.576 79 G N 1.321 110.099 108.800 -0.037 0.000 2.739 79 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 79 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 79 G C 0.147 174.972 174.900 -0.125 0.000 1.298 79 G CA 0.829 45.901 45.100 -0.047 0.000 0.804 79 G HN 0.132 nan 8.290 nan 0.000 0.623 80 K N -0.151 120.205 120.400 -0.073 0.000 2.316 80 K HA 0.622 4.942 4.320 -0.000 0.000 0.267 80 K C -0.646 175.900 176.600 -0.090 0.000 1.025 80 K CA -0.489 55.751 56.287 -0.079 0.000 0.896 80 K CB 1.780 34.275 32.500 -0.009 0.000 1.124 80 K HN 0.245 nan 8.250 nan 0.000 0.451 81 R N 2.168 122.565 120.500 -0.170 0.000 2.575 81 R HA 0.230 4.570 4.340 -0.000 0.000 0.292 81 R C -1.293 174.939 176.300 -0.114 0.000 1.246 81 R CA -0.400 55.602 56.100 -0.164 0.000 0.973 81 R CB 0.566 30.655 30.300 -0.351 0.000 1.187 81 R HN 0.338 nan 8.270 nan 0.000 0.478 82 K N 2.760 123.130 120.400 -0.049 0.000 2.292 82 K HA 0.475 4.795 4.320 -0.000 0.000 0.290 82 K C -0.609 175.984 176.600 -0.011 0.000 1.083 82 K CA 0.773 57.044 56.287 -0.027 0.000 0.918 82 K CB 0.640 33.133 32.500 -0.010 0.000 1.089 82 K HN 0.923 nan 8.250 nan 0.000 0.473 83 G N 2.466 111.263 108.800 -0.005 0.000 3.307 83 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.686 83 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.686 83 G C -0.328 174.594 174.900 0.037 0.000 0.983 83 G CA -0.954 44.156 45.100 0.017 0.000 0.804 83 G HN 0.480 nan 8.290 nan 0.000 0.531 84 T N 4.932 119.523 114.554 0.062 0.000 2.775 84 T HA 0.475 4.825 4.350 -0.000 0.000 0.287 84 T C 1.472 176.227 174.700 0.091 0.000 0.909 84 T CA 0.630 62.801 62.100 0.118 0.000 1.081 84 T CB 0.379 69.326 68.868 0.132 0.000 0.891 84 T HN 0.954 nan 8.240 nan 0.000 0.544 85 R N 2.210 122.771 120.500 0.102 0.000 3.956 85 R HA -0.224 4.116 4.340 -0.000 0.000 0.281 85 R C 1.272 177.595 176.300 0.039 0.000 0.339 85 R CA 1.365 57.507 56.100 0.069 0.000 1.009 85 R CB -1.205 29.124 30.300 0.049 0.000 0.951 85 R HN 0.525 nan 8.270 nan 0.000 0.579 86 E N 1.548 121.762 120.200 0.023 0.000 2.230 86 E HA 0.183 4.533 4.350 -0.000 0.000 0.192 86 E C 0.780 177.395 176.600 0.025 0.000 0.987 86 E CA 0.852 57.260 56.400 0.014 0.000 0.841 86 E CB 0.284 29.981 29.700 -0.004 0.000 0.783 86 E HN 0.442 nan 8.360 nan 0.000 0.481 87 A N 0.691 123.529 122.820 0.029 0.000 2.248 87 A HA 0.619 4.939 4.320 -0.000 0.000 0.316 87 A C 0.869 178.474 177.584 0.034 0.000 1.101 87 A CA -0.098 51.960 52.037 0.034 0.000 0.875 87 A CB 1.677 20.695 19.000 0.030 0.000 1.207 87 A HN 0.137 nan 8.150 nan 0.000 0.504 88 R N -0.971 119.549 120.500 0.033 0.000 4.750 88 R HA 0.140 4.480 4.340 -0.000 0.000 0.036 88 R C -0.908 175.409 176.300 0.028 0.000 0.797 88 R CA -0.247 55.870 56.100 0.028 0.000 2.150 88 R CB -0.371 29.944 30.300 0.024 0.000 1.192 88 R HN 0.575 nan 8.270 nan 0.000 0.453 89 L N 3.580 124.821 121.223 0.031 0.000 2.453 89 L HA 0.452 4.792 4.340 -0.000 0.000 0.261 89 L C -2.031 174.863 176.870 0.040 0.000 1.179 89 L CA -1.995 52.865 54.840 0.032 0.000 0.813 89 L CB 0.524 42.602 42.059 0.032 0.000 1.110 89 L HN 0.217 nan 8.230 nan 0.000 0.466 90 P HA 0.020 nan 4.420 nan 0.000 0.268 90 P C 0.337 177.674 177.300 0.062 0.000 1.205 90 P CA -0.128 62.999 63.100 0.045 0.000 0.771 90 P CB 0.862 32.587 31.700 0.041 0.000 0.858 91 S N 1.978 117.713 115.700 0.059 0.000 2.382 91 S HA -0.248 4.222 4.470 -0.000 0.000 0.228 91 S C 1.808 176.482 174.600 0.122 0.000 1.027 91 S CA 1.025 59.267 58.200 0.071 0.000 0.991 91 S CB -0.797 62.422 63.200 0.033 0.000 0.823 91 S HN 0.537 nan 8.310 nan 0.000 0.469 92 Q N 0.901 120.769 119.800 0.112 0.000 2.016 92 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 92 Q C 2.425 178.524 176.000 0.165 0.000 0.978 92 Q CA 2.011 57.906 55.803 0.153 0.000 0.833 92 Q CB -0.321 28.479 28.738 0.104 0.000 0.895 92 Q HN 0.661 nan 8.270 nan 0.000 0.427 93 V N -2.250 117.728 119.914 0.107 0.000 2.548 93 V HA -0.098 4.022 4.120 -0.000 0.000 0.249 93 V C 2.091 178.235 176.094 0.084 0.000 1.055 93 V CA 1.304 63.651 62.300 0.079 0.000 1.065 93 V CB -0.494 31.361 31.823 0.053 0.000 0.681 93 V HN 0.170 nan 8.190 nan 0.000 0.462 94 V N -0.122 119.858 119.914 0.110 0.000 2.427 94 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 94 V C 2.281 178.477 176.094 0.171 0.000 1.051 94 V CA 2.542 64.912 62.300 0.116 0.000 1.048 94 V CB -0.809 31.077 31.823 0.107 0.000 0.666 94 V HN 0.861 nan 8.190 nan 0.000 0.456 95 W N -0.237 121.076 121.300 0.021 0.000 2.381 95 W HA -0.168 4.492 4.660 0.000 0.000 0.301 95 W C 2.292 178.839 176.519 0.046 0.000 1.205 95 W CA 1.222 58.584 57.345 0.028 0.000 1.285 95 W CB 0.010 29.483 29.460 0.022 0.000 1.133 95 W HN 0.178 nan 8.180 nan 0.000 0.521 96 I N 1.543 122.066 120.570 -0.079 0.000 2.500 96 I HA -0.176 3.994 4.170 -0.000 0.000 0.252 96 I C 2.364 178.395 176.117 -0.144 0.000 1.142 96 I CA 1.211 62.398 61.300 -0.188 0.000 1.451 96 I CB -0.514 37.457 38.000 -0.050 0.000 1.093 96 I HN 0.051 nan 8.210 nan 0.000 0.430 97 R N 0.006 120.471 120.500 -0.058 0.000 2.115 97 R HA -0.105 4.235 4.340 -0.000 0.000 0.230 97 R C 2.179 178.455 176.300 -0.040 0.000 1.111 97 R CA 0.961 57.041 56.100 -0.033 0.000 0.976 97 R CB -0.153 30.152 30.300 0.009 0.000 0.870 97 R HN 0.315 nan 8.270 nan 0.000 0.445 98 R N -0.110 120.363 120.500 -0.044 0.000 2.189 98 R HA -0.061 4.279 4.340 -0.000 0.000 0.223 98 R C 1.468 177.707 176.300 -0.103 0.000 1.092 98 R CA 0.771 56.890 56.100 0.032 0.000 0.989 98 R CB 0.012 30.367 30.300 0.091 0.000 0.876 98 R HN 0.073 nan 8.270 nan 0.000 0.457 99 L N -0.483 120.568 121.223 -0.288 0.000 2.354 99 L HA 0.084 4.424 4.340 -0.000 0.000 0.212 99 L C 1.904 178.674 176.870 -0.167 0.000 1.091 99 L CA 1.246 55.912 54.840 -0.289 0.000 0.828 99 L CB -0.004 41.798 42.059 -0.429 0.000 0.973 99 L HN -0.064 nan 8.230 nan 0.000 0.461 100 R N -0.732 119.691 120.500 -0.129 0.000 2.240 100 R HA 0.028 4.368 4.340 -0.000 0.000 0.203 100 R C 1.819 178.077 176.300 -0.070 0.000 1.011 100 R CA 0.918 56.969 56.100 -0.082 0.000 1.007 100 R CB 0.017 30.281 30.300 -0.060 0.000 0.911 100 R HN 0.330 nan 8.270 nan 0.000 0.468 101 V N -1.488 118.380 119.914 -0.076 0.000 3.510 101 V HA 0.011 4.131 4.120 -0.000 0.000 0.270 101 V C 1.560 177.588 176.094 -0.111 0.000 1.201 101 V CA 1.002 63.258 62.300 -0.074 0.000 1.166 101 V CB -0.594 31.193 31.823 -0.060 0.000 0.825 101 V HN 0.171 nan 8.190 nan 0.000 0.484 102 L N -0.608 120.537 121.223 -0.130 0.000 2.313 102 L HA 0.089 4.429 4.340 -0.000 0.000 0.214 102 L C 2.879 179.691 176.870 -0.097 0.000 1.119 102 L CA 0.877 55.627 54.840 -0.149 0.000 0.809 102 L CB -0.542 41.417 42.059 -0.166 0.000 0.933 102 L HN 0.224 nan 8.230 nan 0.000 0.449 103 R N 0.277 120.739 120.500 -0.063 0.000 2.080 103 R HA -0.197 4.143 4.340 -0.000 0.000 0.236 103 R C 2.388 178.683 176.300 -0.008 0.000 1.137 103 R CA 1.488 57.571 56.100 -0.029 0.000 0.943 103 R CB -0.328 29.958 30.300 -0.024 0.000 0.846 103 R HN 0.084 nan 8.270 nan 0.000 0.431 104 R N 0.688 121.177 120.500 -0.018 0.000 2.152 104 R HA -0.050 4.290 4.340 -0.000 0.000 0.232 104 R C 1.912 178.222 176.300 0.016 0.000 1.117 104 R CA 1.234 57.332 56.100 -0.003 0.000 0.981 104 R CB -0.173 30.118 30.300 -0.016 0.000 0.870 104 R HN 0.222 nan 8.270 nan 0.000 0.451 105 L N -1.204 120.016 121.223 -0.005 0.000 2.145 105 L HA 0.028 4.368 4.340 -0.000 0.000 0.201 105 L C 2.046 178.954 176.870 0.063 0.000 1.075 105 L CA 0.559 55.410 54.840 0.018 0.000 0.773 105 L CB -0.305 41.711 42.059 -0.072 0.000 0.936 105 L HN 0.134 nan 8.230 nan 0.000 0.451 106 L N -0.166 121.054 121.223 -0.006 0.000 2.005 106 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 106 L C 2.917 179.932 176.870 0.242 0.000 1.072 106 L CA 1.115 55.961 54.840 0.009 0.000 0.744 106 L CB -0.718 41.325 42.059 -0.025 0.000 0.895 106 L HN 0.230 nan 8.230 nan 0.000 0.433 107 A N 0.083 123.016 122.820 0.189 0.000 1.873 107 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 107 A C 1.456 179.118 177.584 0.131 0.000 1.269 107 A CA 1.829 53.964 52.037 0.164 0.000 0.671 107 A CB -0.561 18.489 19.000 0.084 0.000 0.842 107 A HN 0.234 nan 8.150 nan 0.000 0.460 108 K N -0.556 119.925 120.400 0.135 0.000 3.006 108 K HA 0.283 4.603 4.320 -0.000 0.000 0.265 108 K C -0.394 176.224 176.600 0.031 0.000 1.279 108 K CA 0.365 56.680 56.287 0.048 0.000 1.229 108 K CB -0.510 31.991 32.500 0.001 0.000 1.555 108 K HN 0.782 nan 8.250 nan 0.000 0.300 109 Y N -0.989 119.235 120.300 -0.127 0.000 2.723 109 Y HA 0.106 4.656 4.550 0.000 0.000 0.272 109 Y C 2.435 178.127 175.900 -0.346 0.000 1.142 109 Y CA -0.210 57.793 58.100 -0.162 0.000 1.217 109 Y CB 0.433 38.864 38.460 -0.049 0.000 1.391 109 Y HN 0.169 nan 8.280 nan 0.000 0.479 110 R N 1.091 121.313 120.500 -0.463 0.000 2.062 110 R HA -0.175 4.165 4.340 -0.000 0.000 0.231 110 R C 2.030 178.177 176.300 -0.255 0.000 1.136 110 R CA 2.053 57.795 56.100 -0.597 0.000 0.948 110 R CB -0.498 29.311 30.300 -0.818 0.000 0.845 110 R HN 0.326 nan 8.270 nan 0.000 0.430 111 D N 0.213 120.513 120.400 -0.166 0.000 2.103 111 D HA -0.205 4.435 4.640 -0.000 0.000 0.190 111 D C 1.449 177.690 176.300 -0.098 0.000 0.997 111 D CA 1.934 55.876 54.000 -0.098 0.000 0.833 111 D CB -0.091 40.670 40.800 -0.065 0.000 0.961 111 D HN 0.384 nan 8.370 nan 0.000 0.447 112 A N -0.448 122.302 122.820 -0.116 0.000 2.168 112 A HA 0.291 4.611 4.320 -0.000 0.000 0.215 112 A C 1.733 179.248 177.584 -0.114 0.000 1.152 112 A CA 1.440 53.404 52.037 -0.121 0.000 0.716 112 A CB -0.501 18.395 19.000 -0.174 0.000 0.794 112 A HN 0.650 nan 8.150 nan 0.000 0.465 113 G N -0.489 108.245 108.800 -0.110 0.000 2.212 113 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.255 113 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.255 113 G C 0.613 175.469 174.900 -0.073 0.000 1.062 113 G CA 0.685 45.737 45.100 -0.081 0.000 0.815 113 G HN 0.555 nan 8.290 nan 0.000 0.497 114 K N -1.400 118.949 120.400 -0.086 0.000 2.262 114 K HA 0.421 4.741 4.320 -0.000 0.000 0.200 114 K C 0.784 177.403 176.600 0.031 0.000 1.049 114 K CA 0.775 57.026 56.287 -0.060 0.000 0.979 114 K CB 0.551 32.954 32.500 -0.161 0.000 0.773 114 K HN 0.467 nan 8.250 nan 0.000 0.474 115 I N 0.176 120.771 120.570 0.042 0.000 3.102 115 I HA 0.166 4.336 4.170 -0.000 0.000 0.310 115 I C -1.781 174.358 176.117 0.036 0.000 1.246 115 I CA -1.082 60.269 61.300 0.085 0.000 0.979 115 I CB 2.078 40.196 38.000 0.196 0.000 1.267 115 I HN -0.156 nan 8.210 nan 0.000 0.451 116 D N 4.017 124.459 120.400 0.069 0.000 2.312 116 D HA 0.297 4.937 4.640 -0.000 0.000 0.248 116 D C 0.760 177.123 176.300 0.104 0.000 1.086 116 D CA -0.373 53.670 54.000 0.071 0.000 0.948 116 D CB 1.024 41.876 40.800 0.088 0.000 1.162 116 D HN 0.316 nan 8.370 nan 0.000 0.446 117 K N 0.241 120.708 120.400 0.111 0.000 2.063 117 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 117 K C 1.737 178.490 176.600 0.255 0.000 1.048 117 K CA 1.099 57.478 56.287 0.154 0.000 0.928 117 K CB -0.283 32.340 32.500 0.204 0.000 0.713 117 K HN 0.472 nan 8.250 nan 0.000 0.442 118 H N 0.954 120.114 119.070 0.150 0.000 2.387 118 H HA -0.009 4.547 4.556 0.000 0.000 0.299 118 H C 1.478 176.883 175.328 0.127 0.000 1.090 118 H CA 1.164 57.299 56.048 0.145 0.000 1.332 118 H CB 0.071 29.894 29.762 0.101 0.000 1.386 118 H HN 0.065 nan 8.280 nan 0.000 0.516 119 L N -0.297 121.096 121.223 0.283 0.000 2.653 119 L HA 0.020 4.360 4.340 -0.000 0.000 0.231 119 L C 1.281 178.270 176.870 0.198 0.000 1.153 119 L CA -0.066 54.897 54.840 0.206 0.000 0.933 119 L CB -0.030 42.112 42.059 0.138 0.000 1.175 119 L HN 0.159 nan 8.230 nan 0.000 0.473 120 Y N -0.634 119.661 120.300 -0.008 0.000 2.594 120 Y HA 0.116 4.666 4.550 0.000 0.000 0.283 120 Y C 2.333 178.139 175.900 -0.156 0.000 1.140 120 Y CA 0.606 58.625 58.100 -0.135 0.000 1.261 120 Y CB 0.339 38.628 38.460 -0.285 0.000 1.358 120 Y HN 0.151 nan 8.280 nan 0.000 0.513 121 H N -0.149 118.934 119.070 0.021 0.000 2.556 121 H HA 0.068 4.624 4.556 -0.000 0.000 0.273 121 H C 2.037 177.364 175.328 -0.001 0.000 1.030 121 H CA 0.803 56.841 56.048 -0.017 0.000 1.156 121 H CB 0.071 29.898 29.762 0.108 0.000 1.326 121 H HN 0.305 nan 8.280 nan 0.000 0.609 122 V N 0.559 120.489 119.914 0.028 0.000 2.951 122 V HA -0.095 4.025 4.120 -0.000 0.000 0.255 122 V C 1.944 177.939 176.094 -0.165 0.000 1.088 122 V CA 0.747 63.023 62.300 -0.041 0.000 1.109 122 V CB -0.185 31.638 31.823 -0.000 0.000 0.724 122 V HN 0.294 nan 8.190 nan 0.000 0.471 123 L N -1.144 119.971 121.223 -0.181 0.000 2.240 123 L HA -0.047 4.293 4.340 -0.000 0.000 0.211 123 L C 2.394 179.271 176.870 0.013 0.000 1.106 123 L CA 1.354 56.118 54.840 -0.125 0.000 0.793 123 L CB -0.675 41.268 42.059 -0.194 0.000 0.927 123 L HN 0.463 nan 8.230 nan 0.000 0.446 124 Y N 1.315 121.525 120.300 -0.150 0.000 2.314 124 Y HA -0.126 4.424 4.550 -0.000 0.000 0.293 124 Y C 2.015 177.873 175.900 -0.071 0.000 1.129 124 Y CA 1.165 59.217 58.100 -0.081 0.000 1.201 124 Y CB 0.038 38.470 38.460 -0.047 0.000 0.999 124 Y HN -0.091 nan 8.280 nan 0.000 0.541 125 K N 0.835 121.096 120.400 -0.233 0.000 2.504 125 K HA 0.056 4.376 4.320 -0.000 0.000 0.199 125 K C 1.052 177.498 176.600 -0.257 0.000 1.028 125 K CA 0.329 56.437 56.287 -0.299 0.000 1.164 125 K CB -0.031 32.349 32.500 -0.200 0.000 0.877 125 K HN 0.450 nan 8.250 nan 0.000 0.508 126 E N -1.611 118.424 120.200 -0.275 0.000 2.601 126 E HA 0.138 4.488 4.350 -0.000 0.000 0.219 126 E C 0.517 176.777 176.600 -0.566 0.000 0.964 126 E CA 0.090 56.215 56.400 -0.458 0.000 1.050 126 E CB 0.566 29.937 29.700 -0.549 0.000 1.068 126 E HN 0.086 nan 8.360 nan 0.000 0.496 127 S N 0.351 115.929 115.700 -0.203 0.000 2.444 127 S HA 0.146 4.616 4.470 -0.000 0.000 0.223 127 S C 0.375 174.917 174.600 -0.096 0.000 1.054 127 S CA 0.177 58.358 58.200 -0.032 0.000 0.947 127 S CB 0.245 63.535 63.200 0.150 0.000 0.850 127 S HN 0.048 nan 8.310 nan 0.000 0.527 128 K N 2.192 122.481 120.400 -0.185 0.000 2.262 128 K HA 0.427 4.747 4.320 -0.000 0.000 0.288 128 K C -0.043 176.442 176.600 -0.191 0.000 1.090 128 K CA 0.212 56.383 56.287 -0.194 0.000 0.918 128 K CB 0.390 32.706 32.500 -0.307 0.000 1.139 128 K HN 0.428 nan 8.250 nan 0.000 0.462 129 G N 2.780 111.500 108.800 -0.132 0.000 2.756 129 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.272 129 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.272 129 G C -0.518 174.281 174.900 -0.169 0.000 1.128 129 G CA -0.829 44.193 45.100 -0.130 0.000 1.145 129 G HN 0.598 nan 8.290 nan 0.000 0.545 130 N N 0.283 118.908 118.700 -0.125 0.000 2.470 130 N HA 0.596 5.336 4.740 -0.000 0.000 0.268 130 N C 0.938 176.333 175.510 -0.192 0.000 1.136 130 N CA 0.551 53.507 53.050 -0.158 0.000 0.961 130 N CB 1.238 39.725 38.487 0.000 0.000 1.067 130 N HN 0.883 nan 8.380 nan 0.000 0.468 131 A N 3.332 125.910 122.820 -0.403 0.000 2.508 131 A HA 0.268 4.588 4.320 -0.000 0.000 0.257 131 A C -0.078 177.400 177.584 -0.177 0.000 1.226 131 A CA -0.172 51.689 52.037 -0.294 0.000 0.947 131 A CB -0.009 18.791 19.000 -0.335 0.000 1.079 131 A HN 0.482 nan 8.150 nan 0.000 0.531 132 F N -0.514 119.464 119.950 0.046 0.000 2.616 132 F HA 0.711 5.238 4.527 -0.000 0.000 0.278 132 F C 1.453 177.319 175.800 0.110 0.000 1.125 132 F CA -0.117 57.920 58.000 0.061 0.000 1.056 132 F CB 0.214 39.233 39.000 0.033 0.000 1.992 132 F HN 0.013 nan 8.300 nan 0.000 0.571 133 K N -1.964 118.678 120.400 0.403 0.000 2.963 133 K HA 0.116 4.436 4.320 -0.000 0.000 0.194 133 K C -0.611 176.228 176.600 0.399 0.000 2.210 133 K CA 0.475 56.993 56.287 0.384 0.000 1.462 133 K CB -0.238 32.436 32.500 0.289 0.000 2.492 133 K HN 0.627 nan 8.250 nan 0.000 0.563 134 H N -0.472 118.686 119.070 0.147 0.000 3.681 134 H HA 0.504 5.060 4.556 0.000 0.000 0.332 134 H C -0.442 174.860 175.328 -0.042 0.000 1.668 134 H CA -0.234 55.844 56.048 0.050 0.000 1.170 134 H CB 1.048 30.860 29.762 0.084 0.000 1.645 134 H HN -0.039 nan 8.280 nan 0.000 0.703 135 K N 0.178 120.266 120.400 -0.519 0.000 2.439 135 K HA 0.035 4.355 4.320 -0.000 0.000 0.197 135 K C 1.762 178.224 176.600 -0.230 0.000 1.041 135 K CA 0.338 56.354 56.287 -0.452 0.000 0.970 135 K CB 0.363 32.529 32.500 -0.557 0.000 0.773 135 K HN 0.169 nan 8.250 nan 0.000 0.479 136 R N 0.647 121.087 120.500 -0.100 0.000 2.060 136 R HA 0.025 4.365 4.340 -0.000 0.000 0.225 136 R C 2.278 178.540 176.300 -0.064 0.000 1.155 136 R CA 1.567 57.643 56.100 -0.039 0.000 0.930 136 R CB -0.943 29.380 30.300 0.039 0.000 0.829 136 R HN 0.169 nan 8.270 nan 0.000 0.433 137 A N 1.421 124.225 122.820 -0.028 0.000 2.067 137 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 137 A C 2.187 179.700 177.584 -0.120 0.000 1.158 137 A CA 0.781 52.845 52.037 0.046 0.000 0.661 137 A CB -0.517 18.638 19.000 0.259 0.000 0.801 137 A HN 0.226 nan 8.150 nan 0.000 0.452 138 L N 0.525 121.395 121.223 -0.589 0.000 1.976 138 L HA -0.248 4.092 4.340 -0.000 0.000 0.223 138 L C 2.506 179.117 176.870 -0.431 0.000 1.081 138 L CA 2.974 57.214 54.840 -1.000 0.000 0.784 138 L CB -0.508 41.103 42.059 -0.747 0.000 0.896 138 L HN 0.433 nan 8.230 nan 0.000 0.438 139 V N -4.260 115.506 119.914 -0.247 0.000 3.306 139 V HA -0.001 4.119 4.120 -0.000 0.000 0.264 139 V C 1.865 177.953 176.094 -0.011 0.000 1.149 139 V CA 1.171 63.390 62.300 -0.134 0.000 1.143 139 V CB -0.815 30.965 31.823 -0.071 0.000 0.767 139 V HN 0.564 nan 8.190 nan 0.000 0.476 140 E N 0.198 120.406 120.200 0.013 0.000 2.481 140 E HA -0.098 4.252 4.350 -0.000 0.000 0.195 140 E C 1.815 178.464 176.600 0.081 0.000 1.047 140 E CA 0.872 57.301 56.400 0.050 0.000 0.867 140 E CB -0.185 29.544 29.700 0.048 0.000 0.858 140 E HN 0.879 nan 8.360 nan 0.000 0.513 141 H N 1.296 120.406 119.070 0.066 0.000 2.321 141 H HA -0.028 4.529 4.556 0.000 0.000 0.300 141 H C 0.698 176.064 175.328 0.063 0.000 1.087 141 H CA 0.955 57.060 56.048 0.095 0.000 1.319 141 H CB 0.023 29.876 29.762 0.153 0.000 1.379 141 H HN -0.030 nan 8.280 nan 0.000 0.501 142 I N 1.058 121.680 120.570 0.087 0.000 2.705 142 I HA 0.061 4.231 4.170 -0.000 0.000 0.291 142 I C 0.727 176.839 176.117 -0.009 0.000 1.146 142 I CA 0.861 62.219 61.300 0.097 0.000 1.383 142 I CB 0.044 38.143 38.000 0.166 0.000 1.454 142 I HN 0.595 nan 8.210 nan 0.000 0.581 143 A N 4.716 127.475 122.820 -0.103 0.000 2.571 143 A HA 0.215 4.535 4.320 -0.000 0.000 0.194 143 A C 1.731 179.246 177.584 -0.115 0.000 1.772 143 A CA 0.561 52.547 52.037 -0.086 0.000 1.517 143 A CB -0.882 18.065 19.000 -0.088 0.000 1.337 143 A HN 0.535 nan 8.150 nan 0.000 0.362 144 A N 0.600 123.269 122.820 -0.251 0.000 1.873 144 A HA 0.348 4.668 4.320 -0.000 0.000 0.215 144 A C 2.384 179.940 177.584 -0.046 0.000 1.186 144 A CA 2.507 54.436 52.037 -0.180 0.000 0.616 144 A CB -1.038 17.788 19.000 -0.290 0.000 0.823 144 A HN 1.637 nan 8.150 nan 0.000 0.442 145 A N -0.193 122.651 122.820 0.040 0.000 1.933 145 A HA 0.187 4.507 4.320 -0.000 0.000 0.218 145 A C 2.427 180.041 177.584 0.050 0.000 1.175 145 A CA 1.963 54.075 52.037 0.126 0.000 0.628 145 A CB -0.887 18.262 19.000 0.249 0.000 0.814 145 A HN 1.058 nan 8.150 nan 0.000 0.444 146 A N -0.463 122.377 122.820 0.033 0.000 2.066 146 A HA 0.296 4.616 4.320 -0.000 0.000 0.218 146 A C 2.290 179.873 177.584 -0.001 0.000 1.157 146 A CA 1.552 53.599 52.037 0.017 0.000 0.670 146 A CB -0.651 18.362 19.000 0.022 0.000 0.804 146 A HN 0.979 nan 8.150 nan 0.000 0.453 147 A N -0.398 122.417 122.820 -0.008 0.000 2.119 147 A HA 0.352 4.672 4.320 -0.000 0.000 0.216 147 A C 2.271 179.849 177.584 -0.010 0.000 1.152 147 A CA 1.327 53.358 52.037 -0.011 0.000 0.708 147 A CB -0.599 18.390 19.000 -0.017 0.000 0.805 147 A HN 0.877 nan 8.150 nan 0.000 0.460 148 A N -0.032 122.781 122.820 -0.011 0.000 2.015 148 A HA 0.228 4.548 4.320 -0.000 0.000 0.219 148 A C 2.330 179.898 177.584 -0.026 0.000 1.163 148 A CA 1.569 53.596 52.037 -0.017 0.000 0.646 148 A CB -0.692 18.294 19.000 -0.024 0.000 0.806 148 A HN 0.959 nan 8.150 nan 0.000 0.448 149 A N -0.311 122.492 122.820 -0.029 0.000 2.067 149 A HA 0.268 4.588 4.320 -0.000 0.000 0.219 149 A C 2.283 179.857 177.584 -0.016 0.000 1.158 149 A CA 1.527 53.547 52.037 -0.028 0.000 0.661 149 A CB -0.642 18.343 19.000 -0.025 0.000 0.801 149 A HN 0.945 nan 8.150 nan 0.000 0.452 150 A N -0.318 122.495 122.820 -0.012 0.000 2.066 150 A HA 0.295 4.615 4.320 -0.000 0.000 0.218 150 A C 2.314 179.895 177.584 -0.006 0.000 1.157 150 A CA 1.466 53.499 52.037 -0.008 0.000 0.670 150 A CB -0.616 18.380 19.000 -0.006 0.000 0.804 150 A HN 0.901 nan 8.150 nan 0.000 0.453 151 A N -0.161 122.654 122.820 -0.007 0.000 1.968 151 A HA 0.268 4.588 4.320 -0.000 0.000 0.217 151 A C 2.372 179.954 177.584 -0.004 0.000 1.169 151 A CA 1.571 53.605 52.037 -0.005 0.000 0.638 151 A CB -0.696 18.302 19.000 -0.004 0.000 0.812 151 A HN 0.912 nan 8.150 nan 0.000 0.446 152 A N -0.162 122.654 122.820 -0.006 0.000 1.969 152 A HA 0.249 4.569 4.320 -0.000 0.000 0.218 152 A C 2.394 179.977 177.584 -0.002 0.000 1.169 152 A CA 1.681 53.716 52.037 -0.004 0.000 0.635 152 A CB -0.736 18.260 19.000 -0.007 0.000 0.810 152 A HN 0.931 nan 8.150 nan 0.000 0.445 153 A N -0.239 122.580 122.820 -0.003 0.000 1.968 153 A HA 0.268 4.588 4.320 -0.000 0.000 0.217 153 A C 2.403 179.987 177.584 -0.001 0.000 1.169 153 A CA 1.675 53.711 52.037 -0.002 0.000 0.638 153 A CB -0.739 18.260 19.000 -0.002 0.000 0.812 153 A HN 0.923 nan 8.150 nan 0.000 0.446 154 A N -0.213 122.606 122.820 -0.001 0.000 1.929 154 A HA 0.279 4.599 4.320 -0.000 0.000 0.216 154 A C 2.405 179.990 177.584 0.001 0.000 1.176 154 A CA 1.645 53.682 52.037 -0.000 0.000 0.628 154 A CB -0.768 18.232 19.000 -0.000 0.000 0.816 154 A HN 0.938 nan 8.150 nan 0.000 0.444 155 A N -0.224 122.596 122.820 0.001 0.000 1.968 155 A HA 0.283 4.603 4.320 -0.000 0.000 0.217 155 A C 2.322 179.908 177.584 0.003 0.000 1.169 155 A CA 1.558 53.596 52.037 0.002 0.000 0.638 155 A CB -0.714 18.288 19.000 0.003 0.000 0.812 155 A HN 0.977 nan 8.150 nan 0.000 0.446 156 A N -0.367 122.454 122.820 0.002 0.000 2.119 156 A HA 0.327 4.647 4.320 -0.000 0.000 0.217 156 A C 2.185 179.770 177.584 0.002 0.000 1.153 156 A CA 1.342 53.380 52.037 0.002 0.000 0.692 156 A CB -0.612 18.390 19.000 0.002 0.000 0.799 156 A HN 0.932 nan 8.150 nan 0.000 0.458 157 A N -0.381 122.440 122.820 0.002 0.000 2.168 157 A HA 0.329 4.649 4.320 -0.000 0.000 0.215 157 A C 2.158 179.743 177.584 0.002 0.000 1.152 157 A CA 1.249 53.287 52.037 0.002 0.000 0.716 157 A CB -0.562 18.439 19.000 0.001 0.000 0.794 157 A HN 0.909 nan 8.150 nan 0.000 0.465 158 A N -0.357 122.464 122.820 0.002 0.000 2.168 158 A HA 0.321 4.641 4.320 -0.000 0.000 0.215 158 A C 2.151 179.737 177.584 0.003 0.000 1.152 158 A CA 1.244 53.282 52.037 0.002 0.000 0.716 158 A CB -0.560 18.442 19.000 0.003 0.000 0.794 158 A HN 0.917 nan 8.150 nan 0.000 0.465 159 A N -0.368 122.454 122.820 0.003 0.000 2.168 159 A HA 0.316 4.636 4.320 -0.000 0.000 0.215 159 A C 2.199 179.784 177.584 0.002 0.000 1.152 159 A CA 1.291 53.329 52.037 0.003 0.000 0.716 159 A CB -0.573 18.428 19.000 0.003 0.000 0.794 159 A HN 0.886 nan 8.150 nan 0.000 0.465 160 A N -0.189 122.633 122.820 0.002 0.000 2.015 160 A HA 0.243 4.563 4.320 -0.000 0.000 0.219 160 A C 2.332 179.917 177.584 0.002 0.000 1.163 160 A CA 1.551 53.589 52.037 0.002 0.000 0.646 160 A CB -0.614 18.387 19.000 0.001 0.000 0.806 160 A HN 0.903 nan 8.150 nan 0.000 0.448 161 A N -0.227 122.594 122.820 0.002 0.000 1.968 161 A HA 0.271 4.591 4.320 -0.000 0.000 0.217 161 A C 2.387 179.972 177.584 0.002 0.000 1.169 161 A CA 1.623 53.661 52.037 0.002 0.000 0.638 161 A CB -0.708 18.293 19.000 0.002 0.000 0.812 161 A HN 0.923 nan 8.150 nan 0.000 0.446 162 A N -0.291 122.530 122.820 0.002 0.000 1.968 162 A HA 0.307 4.627 4.320 -0.000 0.000 0.217 162 A C 2.380 179.965 177.584 0.002 0.000 1.169 162 A CA 1.568 53.606 52.037 0.002 0.000 0.638 162 A CB -0.706 18.296 19.000 0.003 0.000 0.812 162 A HN 0.906 nan 8.150 nan 0.000 0.446 163 A N -0.166 122.655 122.820 0.002 0.000 1.968 163 A HA 0.272 4.592 4.320 -0.000 0.000 0.217 163 A C 2.390 179.975 177.584 0.002 0.000 1.169 163 A CA 1.643 53.681 52.037 0.002 0.000 0.638 163 A CB -0.732 18.269 19.000 0.002 0.000 0.812 163 A HN 0.919 nan 8.150 nan 0.000 0.446 164 A N -0.244 122.577 122.820 0.002 0.000 1.968 164 A HA 0.281 4.601 4.320 -0.000 0.000 0.217 164 A C 2.382 179.967 177.584 0.001 0.000 1.169 164 A CA 1.625 53.663 52.037 0.001 0.000 0.638 164 A CB -0.718 18.282 19.000 0.001 0.000 0.812 164 A HN 0.925 nan 8.150 nan 0.000 0.446 165 A N -0.248 122.573 122.820 0.002 0.000 1.968 165 A HA 0.287 4.607 4.320 -0.000 0.000 0.217 165 A C 2.378 179.963 177.584 0.002 0.000 1.169 165 A CA 1.606 53.644 52.037 0.002 0.000 0.638 165 A CB -0.702 18.299 19.000 0.002 0.000 0.812 165 A HN 0.909 nan 8.150 nan 0.000 0.446 166 A N -0.209 122.612 122.820 0.002 0.000 1.968 166 A HA 0.281 4.601 4.320 -0.000 0.000 0.217 166 A C 2.392 179.977 177.584 0.001 0.000 1.169 166 A CA 1.627 53.664 52.037 0.002 0.000 0.638 166 A CB -0.728 18.273 19.000 0.002 0.000 0.812 166 A HN 0.915 nan 8.150 nan 0.000 0.446 167 A N -0.234 122.587 122.820 0.001 0.000 1.968 167 A HA 0.283 4.603 4.320 -0.000 0.000 0.217 167 A C 2.388 179.973 177.584 0.001 0.000 1.169 167 A CA 1.632 53.669 52.037 0.001 0.000 0.638 167 A CB -0.724 18.276 19.000 0.001 0.000 0.812 167 A HN 0.919 nan 8.150 nan 0.000 0.446 168 A N -0.241 122.580 122.820 0.001 0.000 1.968 168 A HA 0.287 4.607 4.320 -0.000 0.000 0.217 168 A C 2.388 179.972 177.584 0.001 0.000 1.169 168 A CA 1.621 53.658 52.037 0.001 0.000 0.638 168 A CB -0.717 18.284 19.000 0.001 0.000 0.812 168 A HN 0.910 nan 8.150 nan 0.000 0.446 169 A N -0.207 122.614 122.820 0.001 0.000 1.968 169 A HA 0.281 4.601 4.320 -0.000 0.000 0.217 169 A C 2.399 179.983 177.584 0.001 0.000 1.169 169 A CA 1.638 53.676 52.037 0.001 0.000 0.638 169 A CB -0.741 18.260 19.000 0.001 0.000 0.812 169 A HN 0.917 nan 8.150 nan 0.000 0.446 170 A N -0.226 122.595 122.820 0.001 0.000 1.968 170 A HA 0.278 4.598 4.320 -0.000 0.000 0.217 170 A C 2.389 179.973 177.584 0.001 0.000 1.169 170 A CA 1.650 53.688 52.037 0.001 0.000 0.638 170 A CB -0.731 18.270 19.000 0.001 0.000 0.812 170 A HN 0.928 nan 8.150 nan 0.000 0.446 171 A N -0.296 122.525 122.820 0.001 0.000 1.968 171 A HA 0.300 4.620 4.320 -0.000 0.000 0.217 171 A C 2.374 179.959 177.584 0.001 0.000 1.169 171 A CA 1.597 53.635 52.037 0.001 0.000 0.638 171 A CB -0.688 18.312 19.000 0.001 0.000 0.812 171 A HN 0.901 nan 8.150 nan 0.000 0.446 172 A N -0.254 122.566 122.820 0.001 0.000 1.968 172 A HA 0.302 4.622 4.320 -0.000 0.000 0.217 172 A C 2.362 179.947 177.584 0.001 0.000 1.169 172 A CA 1.581 53.619 52.037 0.001 0.000 0.638 172 A CB -0.694 18.307 19.000 0.001 0.000 0.812 172 A HN 0.923 nan 8.150 nan 0.000 0.446 173 A N -0.456 122.364 122.820 0.001 0.000 2.016 173 A HA 0.357 4.677 4.320 -0.000 0.000 0.217 173 A C 2.292 179.876 177.584 0.001 0.000 1.162 173 A CA 1.467 53.505 52.037 0.001 0.000 0.662 173 A CB -0.576 18.425 19.000 0.001 0.000 0.812 173 A HN 0.876 nan 8.150 nan 0.000 0.450 174 A N -0.415 122.406 122.820 0.001 0.000 2.016 174 A HA 0.387 4.707 4.320 -0.000 0.000 0.217 174 A C 2.324 179.908 177.584 0.001 0.000 1.162 174 A CA 1.460 53.498 52.037 0.001 0.000 0.662 174 A CB -0.572 18.428 19.000 0.001 0.000 0.812 174 A HN 0.774 nan 8.150 nan 0.000 0.450 175 A N 0.017 122.837 122.820 0.001 0.000 1.843 175 A HA 0.513 4.833 4.320 -0.000 0.000 0.213 175 A C 1.531 179.115 177.584 0.001 0.000 1.202 175 A CA 1.083 53.120 52.037 0.001 0.000 0.607 175 A CB -0.757 18.243 19.000 0.001 0.000 0.847 175 A HN 1.050 nan 8.150 nan 0.000 0.445 176 A N -0.217 122.604 122.820 0.001 0.000 2.366 176 A HA 0.689 5.009 4.320 -0.000 0.000 0.322 176 A C 0.093 177.677 177.584 0.001 0.000 1.397 176 A CA 0.349 52.387 52.037 0.001 0.000 0.984 176 A CB -0.522 18.478 19.000 0.001 0.000 1.149 176 A HN 1.399 nan 8.150 nan 0.000 0.540 177 A N 0.000 122.820 122.820 0.001 0.000 2.254 177 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 177 A CA 0.000 52.037 52.037 0.001 0.000 0.836 177 A CB 0.000 19.000 19.000 0.001 0.000 0.831 177 A HN 0.000 nan 8.150 nan 0.000 0.486