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 1q86_1_U DATA FIRST_RESID 1 DATA SEQUENCE SKQPDKQRKS QRRAPLHERH KQVRATLSAD LREEYGQRNV RVNAGDTVEV DATA SEQUENCE LRGDFAGEEG EVINVDLDKA VIHVEDVTLE KTDGEEVPRP LDTSNVRVTD DATA SEQUENCE LDLEDEKREA RLESEDDSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2 K N 1.431 121.830 120.400 -0.001 0.000 2.352 2 K HA 0.157 4.477 4.320 0.000 0.000 0.194 2 K C 0.019 176.618 176.600 -0.001 0.000 1.038 2 K CA -0.195 56.092 56.287 -0.001 0.000 1.023 2 K CB 0.065 32.565 32.500 -0.000 0.000 0.840 2 K HN 0.674 nan 8.250 nan 0.000 0.519 3 Q N 2.055 121.855 119.800 -0.001 0.000 2.286 3 Q HA 0.084 4.424 4.340 0.000 0.000 0.267 3 Q C -2.070 173.929 176.000 -0.002 0.000 1.028 3 Q CA -1.761 54.041 55.803 -0.001 0.000 0.901 3 Q CB 0.853 29.590 28.738 -0.001 0.000 1.183 3 Q HN -0.017 nan 8.270 nan 0.000 0.392 4 P HA -0.224 nan 4.420 nan 0.000 0.217 4 P C 0.408 177.706 177.300 -0.002 0.000 1.151 4 P CA 1.270 64.369 63.100 -0.002 0.000 0.849 4 P CB 0.309 32.008 31.700 -0.001 0.000 0.787 5 D N -0.793 119.606 120.400 -0.002 0.000 2.117 5 D HA -0.140 4.500 4.640 0.000 0.000 0.197 5 D C 1.828 178.126 176.300 -0.003 0.000 0.987 5 D CA 1.193 55.191 54.000 -0.002 0.000 0.829 5 D CB -0.342 40.457 40.800 -0.002 0.000 0.961 5 D HN 0.200 nan 8.370 nan 0.000 0.460 6 K N 0.027 120.425 120.400 -0.003 0.000 2.103 6 K HA -0.055 4.265 4.320 0.000 0.000 0.204 6 K C 2.142 178.739 176.600 -0.005 0.000 1.052 6 K CA 0.549 56.834 56.287 -0.004 0.000 0.945 6 K CB 0.081 32.579 32.500 -0.003 0.000 0.722 6 K HN 0.108 nan 8.250 nan 0.000 0.443 7 Q N 0.911 120.708 119.800 -0.005 0.000 2.020 7 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 7 Q C 2.121 178.116 176.000 -0.008 0.000 0.982 7 Q CA 1.562 57.361 55.803 -0.006 0.000 0.838 7 Q CB -0.201 28.534 28.738 -0.005 0.000 0.899 7 Q HN 0.310 nan 8.270 nan 0.000 0.423 8 R N 0.640 121.136 120.500 -0.006 0.000 2.091 8 R HA -0.137 4.203 4.340 0.000 0.000 0.238 8 R C 2.385 178.679 176.300 -0.009 0.000 1.136 8 R CA 1.402 57.498 56.100 -0.007 0.000 0.959 8 R CB -0.279 30.018 30.300 -0.005 0.000 0.856 8 R HN 0.191 nan 8.270 nan 0.000 0.437 9 K N 1.191 121.586 120.400 -0.007 0.000 1.978 9 K HA -0.189 4.131 4.320 0.000 0.000 0.214 9 K C 2.254 178.848 176.600 -0.011 0.000 1.049 9 K CA 2.301 58.583 56.287 -0.008 0.000 0.939 9 K CB -0.184 32.312 32.500 -0.006 0.000 0.721 9 K HN 0.191 nan 8.250 nan 0.000 0.441 10 S N 0.352 116.046 115.700 -0.011 0.000 2.402 10 S HA -0.256 4.214 4.470 0.000 0.000 0.233 10 S C 2.006 176.593 174.600 -0.022 0.000 1.030 10 S CA 1.536 59.727 58.200 -0.015 0.000 1.003 10 S CB -0.466 62.725 63.200 -0.014 0.000 0.813 10 S HN 0.459 nan 8.310 nan 0.000 0.477 11 Q N 0.423 120.211 119.800 -0.020 0.000 2.123 11 Q HA 0.126 4.466 4.340 0.000 0.000 0.199 11 Q C 2.460 178.445 176.000 -0.025 0.000 0.966 11 Q CA 0.877 56.666 55.803 -0.024 0.000 0.845 11 Q CB -0.087 28.640 28.738 -0.019 0.000 0.907 11 Q HN 0.543 nan 8.270 nan 0.000 0.439 12 R N -0.024 120.465 120.500 -0.019 0.000 2.240 12 R HA 0.078 4.418 4.340 0.000 0.000 0.203 12 R C 1.064 177.352 176.300 -0.019 0.000 1.011 12 R CA 0.486 56.575 56.100 -0.018 0.000 1.007 12 R CB 0.394 30.687 30.300 -0.012 0.000 0.911 12 R HN 0.057 nan 8.270 nan 0.000 0.468 13 R N -0.553 119.935 120.500 -0.019 0.000 2.508 13 R HA 0.287 4.627 4.340 0.000 0.000 0.300 13 R C -0.249 176.039 176.300 -0.021 0.000 0.970 13 R CA -0.222 55.868 56.100 -0.017 0.000 1.102 13 R CB 1.334 31.628 30.300 -0.010 0.000 1.246 13 R HN -0.042 nan 8.270 nan 0.000 0.539 14 A N 3.009 125.808 122.820 -0.034 0.000 2.520 14 A HA 0.257 4.577 4.320 0.000 0.000 0.245 14 A C -2.125 175.428 177.584 -0.052 0.000 1.072 14 A CA -0.968 51.038 52.037 -0.052 0.000 0.761 14 A CB -0.075 18.879 19.000 -0.078 0.000 1.004 14 A HN -0.059 nan 8.150 nan 0.000 0.499 15 P HA 0.041 nan 4.420 nan 0.000 0.268 15 P C 1.238 178.534 177.300 -0.007 0.000 1.208 15 P CA -0.329 62.787 63.100 0.026 0.000 0.777 15 P CB 0.427 32.211 31.700 0.139 0.000 0.875 16 L N 1.656 122.893 121.223 0.023 0.000 2.030 16 L HA -0.315 4.025 4.340 0.000 0.000 0.222 16 L C 2.533 179.331 176.870 -0.120 0.000 1.082 16 L CA 2.016 56.830 54.840 -0.043 0.000 0.785 16 L CB -0.897 41.155 42.059 -0.012 0.000 0.895 16 L HN 0.689 nan 8.230 nan 0.000 0.439 17 H N -0.677 118.329 119.070 -0.108 0.000 2.491 17 H HA -0.114 4.442 4.556 0.000 0.000 0.290 17 H C 1.446 176.768 175.328 -0.010 0.000 1.050 17 H CA 1.267 57.291 56.048 -0.039 0.000 1.309 17 H CB -0.395 29.414 29.762 0.078 0.000 1.392 17 H HN 0.516 nan 8.280 nan 0.000 0.554 18 E N 0.587 120.410 120.200 -0.627 0.000 2.489 18 E HA 0.061 4.411 4.350 0.000 0.000 0.193 18 E C 1.625 178.092 176.600 -0.223 0.000 1.057 18 E CA -0.242 55.887 56.400 -0.451 0.000 0.866 18 E CB 0.320 29.755 29.700 -0.441 0.000 0.916 18 E HN 0.465 nan 8.360 nan 0.000 0.500 19 R N -0.319 120.037 120.500 -0.240 0.000 2.280 19 R HA 0.054 4.394 4.340 0.000 0.000 0.195 19 R C 1.491 177.705 176.300 -0.144 0.000 0.935 19 R CA 0.173 56.163 56.100 -0.182 0.000 1.033 19 R CB 0.089 30.272 30.300 -0.195 0.000 0.964 19 R HN 0.276 nan 8.270 nan 0.000 0.489 20 H N 2.357 121.399 119.070 -0.046 0.000 2.352 20 H HA -0.125 4.431 4.556 0.000 0.000 0.299 20 H C 1.758 177.067 175.328 -0.032 0.000 1.097 20 H CA 1.594 57.624 56.048 -0.029 0.000 1.311 20 H CB 0.057 29.808 29.762 -0.019 0.000 1.377 20 H HN 0.257 nan 8.280 nan 0.000 0.504 21 K N 1.095 121.542 120.400 0.078 0.000 2.519 21 K HA -0.103 4.217 4.320 0.000 0.000 0.196 21 K C 1.314 177.920 176.600 0.009 0.000 1.041 21 K CA 1.055 57.361 56.287 0.031 0.000 0.954 21 K CB -0.006 32.498 32.500 0.006 0.000 0.774 21 K HN 0.356 nan 8.250 nan 0.000 0.480 22 Q N 0.944 120.744 119.800 -0.000 0.000 2.319 22 Q HA 0.045 4.385 4.340 0.000 0.000 0.202 22 Q C 0.564 176.564 176.000 0.000 0.000 0.896 22 Q CA 0.257 56.054 55.803 -0.009 0.000 0.942 22 Q CB 1.017 29.738 28.738 -0.027 0.000 1.083 22 Q HN 0.321 nan 8.270 nan 0.000 0.510 23 V N -2.033 117.890 119.914 0.015 0.000 2.854 23 V HA 0.387 4.507 4.120 0.000 0.000 0.366 23 V C -0.087 176.019 176.094 0.020 0.000 1.322 23 V CA -0.631 61.680 62.300 0.019 0.000 1.243 23 V CB -0.183 31.657 31.823 0.029 0.000 1.337 23 V HN 0.062 nan 8.190 nan 0.000 0.585 24 R N 1.316 121.824 120.500 0.014 0.000 2.500 24 R HA 0.891 5.231 4.340 0.000 0.000 0.277 24 R C -0.157 176.145 176.300 0.004 0.000 1.026 24 R CA 0.279 56.383 56.100 0.008 0.000 1.058 24 R CB 1.929 32.233 30.300 0.006 0.000 1.078 24 R HN 0.574 nan 8.270 nan 0.000 0.509 25 A N 1.026 123.846 122.820 -0.000 0.000 2.515 25 A HA 0.394 4.714 4.320 0.000 0.000 0.298 25 A C -0.422 177.162 177.584 0.001 0.000 1.059 25 A CA -0.628 51.410 52.037 0.001 0.000 0.698 25 A CB 1.863 20.863 19.000 0.001 0.000 1.289 25 A HN 0.568 nan 8.150 nan 0.000 0.404 26 T N 1.012 115.569 114.554 0.005 0.000 2.906 26 T HA 0.387 4.737 4.350 0.000 0.000 0.320 26 T C 0.003 174.709 174.700 0.010 0.000 1.088 26 T CA 0.497 62.602 62.100 0.008 0.000 1.120 26 T CB -0.393 68.482 68.868 0.011 0.000 1.000 26 T HN 0.401 nan 8.240 nan 0.000 0.550 27 L N 3.234 124.466 121.223 0.015 0.000 2.334 27 L HA 0.423 4.763 4.340 0.000 0.000 0.275 27 L C 1.047 177.933 176.870 0.028 0.000 1.036 27 L CA -0.948 53.905 54.840 0.022 0.000 0.807 27 L CB 1.760 43.838 42.059 0.032 0.000 1.231 27 L HN 0.804 nan 8.230 nan 0.000 0.438 28 S N 1.257 116.975 115.700 0.031 0.000 2.580 28 S HA 0.089 4.559 4.470 0.000 0.000 0.261 28 S C 1.173 175.793 174.600 0.034 0.000 1.366 28 S CA 0.021 58.239 58.200 0.030 0.000 0.996 28 S CB 0.909 64.128 63.200 0.031 0.000 0.902 28 S HN 0.724 nan 8.310 nan 0.000 0.566 29 A N 0.902 123.738 122.820 0.027 0.000 1.902 29 A HA -0.102 4.218 4.320 0.000 0.000 0.217 29 A C 1.888 179.490 177.584 0.029 0.000 1.181 29 A CA 1.654 53.706 52.037 0.025 0.000 0.623 29 A CB -1.140 17.871 19.000 0.018 0.000 0.818 29 A HN 0.892 nan 8.150 nan 0.000 0.443 30 D N 0.193 120.611 120.400 0.030 0.000 2.104 30 D HA -0.150 4.490 4.640 0.000 0.000 0.194 30 D C 1.960 178.290 176.300 0.050 0.000 0.994 30 D CA 1.322 55.339 54.000 0.029 0.000 0.830 30 D CB -0.395 40.422 40.800 0.028 0.000 0.959 30 D HN 0.458 nan 8.370 nan 0.000 0.452 31 L N 0.446 121.719 121.223 0.084 0.000 2.093 31 L HA -0.098 4.242 4.340 0.000 0.000 0.208 31 L C 2.657 179.634 176.870 0.177 0.000 1.085 31 L CA 0.886 55.827 54.840 0.167 0.000 0.755 31 L CB -0.193 41.954 42.059 0.146 0.000 0.904 31 L HN -0.060 nan 8.230 nan 0.000 0.435 32 R N -0.233 120.327 120.500 0.100 0.000 2.081 32 R HA -0.202 4.138 4.340 0.000 0.000 0.235 32 R C 2.205 178.545 176.300 0.067 0.000 1.131 32 R CA 1.403 57.553 56.100 0.083 0.000 0.960 32 R CB -0.227 30.103 30.300 0.049 0.000 0.856 32 R HN 0.225 nan 8.270 nan 0.000 0.436 33 E N 1.359 121.582 120.200 0.039 0.000 2.031 33 E HA -0.214 4.136 4.350 0.000 0.000 0.193 33 E C 1.736 178.316 176.600 -0.033 0.000 0.994 33 E CA 1.564 57.967 56.400 0.004 0.000 0.800 33 E CB -0.074 29.622 29.700 -0.005 0.000 0.752 33 E HN 0.268 nan 8.360 nan 0.000 0.447 34 E N -1.711 118.450 120.200 -0.066 0.000 2.153 34 E HA -0.176 4.174 4.350 0.000 0.000 0.194 34 E C 0.791 177.128 176.600 -0.439 0.000 0.988 34 E CA 1.030 57.270 56.400 -0.268 0.000 0.811 34 E CB 0.020 29.508 29.700 -0.354 0.000 0.746 34 E HN 0.439 nan 8.360 nan 0.000 0.466 35 Y N -1.705 118.594 120.300 -0.001 0.000 2.527 35 Y HA 0.300 4.850 4.550 0.000 0.000 0.247 35 Y C 1.012 176.911 175.900 -0.001 0.000 1.138 35 Y CA 0.132 58.231 58.100 -0.002 0.000 1.228 35 Y CB 1.589 40.047 38.460 -0.002 0.000 1.252 35 Y HN 0.075 nan 8.280 nan 0.000 0.531 36 G N 1.413 110.280 108.800 0.112 0.000 2.246 36 G HA2 -0.256 3.704 3.960 0.000 0.000 0.273 36 G HA3 -0.256 3.704 3.960 0.000 0.000 0.273 36 G C -0.283 174.659 174.900 0.070 0.000 1.055 36 G CA 0.156 45.297 45.100 0.070 0.000 0.851 36 G HN 0.405 nan 8.290 nan 0.000 0.500 37 Q N -2.098 117.750 119.800 0.080 0.000 2.416 37 Q HA 0.546 4.886 4.340 0.000 0.000 0.281 37 Q C 0.913 176.939 176.000 0.043 0.000 1.067 37 Q CA -0.972 54.862 55.803 0.052 0.000 0.809 37 Q CB 1.591 30.355 28.738 0.043 0.000 1.418 37 Q HN 0.199 nan 8.270 nan 0.000 0.411 38 R N 0.940 121.457 120.500 0.027 0.000 2.173 38 R HA 0.072 4.412 4.340 0.000 0.000 0.208 38 R C 0.174 176.484 176.300 0.017 0.000 1.035 38 R CA 1.070 57.184 56.100 0.023 0.000 1.004 38 R CB 0.461 30.771 30.300 0.017 0.000 0.917 38 R HN 0.714 nan 8.270 nan 0.000 0.462 39 N N -1.408 117.297 118.700 0.010 0.000 3.204 39 N HA 0.348 5.088 4.740 0.000 0.000 0.285 39 N C -1.695 173.807 175.510 -0.013 0.000 1.536 39 N CA -0.811 52.239 53.050 0.001 0.000 0.832 39 N CB 2.091 40.579 38.487 0.002 0.000 1.645 39 N HN -0.091 nan 8.380 nan 0.000 0.586 40 V N -0.504 119.398 119.914 -0.021 0.000 3.225 40 V HA 0.361 4.481 4.120 0.000 0.000 0.293 40 V C -1.141 174.936 176.094 -0.029 0.000 1.405 40 V CA -0.916 61.361 62.300 -0.039 0.000 1.038 40 V CB 2.392 34.173 31.823 -0.070 0.000 1.123 40 V HN 0.809 nan 8.190 nan 0.000 0.447 41 R N 3.568 124.047 120.500 -0.034 0.000 2.357 41 R HA 0.405 4.745 4.340 0.000 0.000 0.330 41 R C -0.680 175.609 176.300 -0.019 0.000 1.102 41 R CA -0.240 55.851 56.100 -0.015 0.000 0.974 41 R CB 0.245 30.534 30.300 -0.018 0.000 1.002 41 R HN 0.661 nan 8.270 nan 0.000 0.463 42 V N 5.089 124.998 119.914 -0.008 0.000 2.681 42 V HA -0.138 3.982 4.120 0.000 0.000 0.306 42 V C 0.671 176.762 176.094 -0.006 0.000 1.077 42 V CA 0.727 63.021 62.300 -0.009 0.000 1.224 42 V CB 0.010 31.832 31.823 -0.000 0.000 0.879 42 V HN 0.814 nan 8.190 nan 0.000 0.494 43 N N 2.499 121.190 118.700 -0.016 0.000 2.362 43 N HA 0.492 5.232 4.740 0.000 0.000 0.299 43 N C 0.652 176.155 175.510 -0.012 0.000 1.170 43 N CA -0.148 52.894 53.050 -0.015 0.000 0.825 43 N CB 2.119 40.589 38.487 -0.029 0.000 1.299 43 N HN 0.693 nan 8.380 nan 0.000 0.502 44 A N 0.441 123.254 122.820 -0.011 0.000 2.263 44 A HA 0.091 4.411 4.320 0.000 0.000 0.205 44 A C 1.382 178.960 177.584 -0.010 0.000 1.226 44 A CA 1.284 53.314 52.037 -0.011 0.000 0.810 44 A CB -0.714 18.276 19.000 -0.017 0.000 0.784 44 A HN 0.733 nan 8.150 nan 0.000 0.486 45 G N -1.192 107.600 108.800 -0.012 0.000 2.728 45 G HA2 0.154 4.114 3.960 0.000 0.000 0.203 45 G HA3 0.154 4.114 3.960 0.000 0.000 0.203 45 G C 0.015 174.910 174.900 -0.009 0.000 1.073 45 G CA -0.019 45.075 45.100 -0.011 0.000 0.778 45 G HN 0.405 nan 8.290 nan 0.000 0.553 46 D N 1.151 121.543 120.400 -0.013 0.000 2.364 46 D HA 0.300 4.940 4.640 0.000 0.000 0.236 46 D C 0.066 176.364 176.300 -0.004 0.000 1.221 46 D CA 0.748 54.740 54.000 -0.012 0.000 0.891 46 D CB 0.739 41.528 40.800 -0.018 0.000 1.190 46 D HN -0.083 nan 8.370 nan 0.000 0.449 47 T N 0.259 114.812 114.554 -0.001 0.000 2.888 47 T HA 0.575 4.925 4.350 0.000 0.000 0.284 47 T C -0.315 174.387 174.700 0.005 0.000 1.017 47 T CA -0.562 61.540 62.100 0.004 0.000 1.022 47 T CB 1.574 70.447 68.868 0.008 0.000 1.013 47 T HN 0.040 nan 8.240 nan 0.000 0.465 48 V N 2.284 122.202 119.914 0.006 0.000 3.147 48 V HA 0.500 4.620 4.120 0.000 0.000 0.306 48 V C -1.274 174.827 176.094 0.011 0.000 1.209 48 V CA -1.045 61.259 62.300 0.007 0.000 1.023 48 V CB 2.545 34.370 31.823 0.003 0.000 1.059 48 V HN 1.008 nan 8.190 nan 0.000 0.435 49 E N 2.118 122.327 120.200 0.015 0.000 2.199 49 E HA 0.687 5.037 4.350 0.000 0.000 0.269 49 E C -1.413 175.202 176.600 0.024 0.000 0.899 49 E CA -0.788 55.625 56.400 0.021 0.000 0.772 49 E CB 2.188 31.901 29.700 0.022 0.000 1.155 49 E HN 0.276 nan 8.360 nan 0.000 0.408 50 V N 4.836 124.770 119.914 0.035 0.000 2.427 50 V HA 0.023 4.143 4.120 0.000 0.000 0.268 50 V C 0.833 176.954 176.094 0.046 0.000 1.046 50 V CA -0.049 62.277 62.300 0.044 0.000 0.970 50 V CB 0.292 32.163 31.823 0.079 0.000 1.001 50 V HN 0.772 nan 8.190 nan 0.000 0.476 51 L N 4.226 125.471 121.223 0.036 0.000 2.616 51 L HA 0.276 4.616 4.340 0.000 0.000 0.229 51 L C 1.930 178.820 176.870 0.033 0.000 1.110 51 L CA 0.204 55.063 54.840 0.032 0.000 0.884 51 L CB -0.070 42.002 42.059 0.023 0.000 1.115 51 L HN 0.554 nan 8.230 nan 0.000 0.481 52 R N -0.441 120.085 120.500 0.042 0.000 2.562 52 R HA 0.263 4.603 4.340 0.000 0.000 0.191 52 R C 1.126 177.460 176.300 0.057 0.000 0.835 52 R CA 0.679 56.804 56.100 0.041 0.000 1.036 52 R CB -0.390 29.928 30.300 0.031 0.000 1.437 52 R HN 0.185 nan 8.270 nan 0.000 0.654 53 G N 1.265 110.117 108.800 0.088 0.000 2.443 53 G HA2 -0.126 3.834 3.960 0.000 0.000 0.286 53 G HA3 -0.126 3.834 3.960 0.000 0.000 0.286 53 G C 0.307 175.277 174.900 0.117 0.000 1.393 53 G CA 0.103 45.281 45.100 0.129 0.000 1.080 53 G HN 0.050 nan 8.290 nan 0.000 0.566 54 D N -0.911 119.571 120.400 0.135 0.000 2.347 54 D HA 0.017 4.657 4.640 0.000 0.000 0.215 54 D C 1.562 177.735 176.300 -0.212 0.000 0.976 54 D CA 0.630 54.584 54.000 -0.077 0.000 0.884 54 D CB 0.016 40.697 40.800 -0.199 0.000 0.915 54 D HN 0.237 nan 8.370 nan 0.000 0.526 55 F N 0.515 120.459 119.950 -0.010 0.000 2.664 55 F HA 0.364 4.891 4.527 0.000 0.000 0.303 55 F C 1.117 176.914 175.800 -0.006 0.000 1.092 55 F CA -0.748 57.246 58.000 -0.009 0.000 1.305 55 F CB -0.412 38.580 39.000 -0.012 0.000 1.054 55 F HN -0.244 nan 8.300 nan 0.000 0.565 56 A N 0.400 123.303 122.820 0.138 0.000 2.565 56 A HA 0.386 4.706 4.320 0.000 0.000 0.237 56 A C 1.576 179.197 177.584 0.061 0.000 1.053 56 A CA 1.121 53.209 52.037 0.085 0.000 0.755 56 A CB -0.636 18.395 19.000 0.051 0.000 0.980 56 A HN 0.974 nan 8.150 nan 0.000 0.506 57 G N 1.468 110.301 108.800 0.055 0.000 2.313 57 G HA2 -0.185 3.775 3.960 0.000 0.000 0.215 57 G HA3 -0.185 3.775 3.960 0.000 0.000 0.215 57 G C 0.176 175.104 174.900 0.048 0.000 1.023 57 G CA 0.316 45.441 45.100 0.040 0.000 0.626 57 G HN 0.858 nan 8.290 nan 0.000 0.503 58 E N 0.987 121.231 120.200 0.073 0.000 2.373 58 E HA 0.550 4.900 4.350 0.000 0.000 0.263 58 E C -0.146 176.489 176.600 0.058 0.000 1.073 58 E CA -0.011 56.435 56.400 0.076 0.000 0.894 58 E CB 1.043 30.820 29.700 0.128 0.000 1.008 58 E HN 0.444 nan 8.360 nan 0.000 0.420 59 E N -0.211 120.015 120.200 0.044 0.000 2.312 59 E HA 0.647 4.997 4.350 0.000 0.000 0.267 59 E C -0.763 175.852 176.600 0.025 0.000 0.894 59 E CA -0.709 55.709 56.400 0.030 0.000 0.773 59 E CB 2.045 31.760 29.700 0.025 0.000 1.241 59 E HN 0.581 nan 8.360 nan 0.000 0.432 60 G N 1.107 109.917 108.800 0.016 0.000 2.506 60 G HA2 0.177 4.137 3.960 0.000 0.000 0.292 60 G HA3 0.177 4.137 3.960 0.000 0.000 0.292 60 G C -1.637 173.267 174.900 0.007 0.000 1.425 60 G CA -0.757 44.350 45.100 0.011 0.000 0.788 60 G HN 0.494 nan 8.290 nan 0.000 0.490 61 E N 0.149 120.353 120.200 0.007 0.000 2.227 61 E HA 0.461 4.811 4.350 0.000 0.000 0.282 61 E C -0.219 176.385 176.600 0.006 0.000 1.015 61 E CA -0.634 55.769 56.400 0.006 0.000 0.823 61 E CB 1.553 31.257 29.700 0.006 0.000 1.081 61 E HN 0.228 nan 8.360 nan 0.000 0.396 62 V N 7.011 126.928 119.914 0.005 0.000 2.452 62 V HA -0.089 4.031 4.120 0.000 0.000 0.286 62 V C 1.206 177.306 176.094 0.010 0.000 0.995 62 V CA 0.204 62.510 62.300 0.008 0.000 1.116 62 V CB 0.042 31.866 31.823 0.003 0.000 0.954 62 V HN 0.775 nan 8.190 nan 0.000 0.473 63 I N 3.319 123.904 120.570 0.024 0.000 3.030 63 I HA 0.156 4.326 4.170 0.000 0.000 0.270 63 I C 0.862 176.971 176.117 -0.014 0.000 1.211 63 I CA 0.797 62.107 61.300 0.018 0.000 1.479 63 I CB -0.773 37.253 38.000 0.043 0.000 1.105 63 I HN 0.750 nan 8.210 nan 0.000 0.447 64 N N -0.547 118.138 118.700 -0.026 0.000 2.636 64 N HA 0.410 5.150 4.740 0.000 0.000 0.261 64 N C -1.672 173.785 175.510 -0.089 0.000 1.195 64 N CA -0.260 52.719 53.050 -0.117 0.000 0.902 64 N CB 2.249 40.539 38.487 -0.329 0.000 1.627 64 N HN -0.264 nan 8.380 nan 0.000 0.491 65 V N 2.067 121.933 119.914 -0.080 0.000 2.447 65 V HA 0.372 4.492 4.120 0.000 0.000 0.292 65 V C -1.072 174.993 176.094 -0.050 0.000 1.021 65 V CA -0.798 61.479 62.300 -0.039 0.000 0.850 65 V CB 1.428 33.248 31.823 -0.005 0.000 1.005 65 V HN 0.687 nan 8.190 nan 0.000 0.426 66 D N 4.083 124.455 120.400 -0.047 0.000 2.274 66 D HA 0.365 5.005 4.640 0.000 0.000 0.239 66 D C 0.714 176.995 176.300 -0.032 0.000 1.104 66 D CA -0.270 53.703 54.000 -0.045 0.000 0.840 66 D CB 2.040 42.816 40.800 -0.040 0.000 1.100 66 D HN 0.405 nan 8.370 nan 0.000 0.477 67 L N 2.908 124.104 121.223 -0.045 0.000 2.209 67 L HA -0.044 4.296 4.340 0.000 0.000 0.207 67 L C 2.071 178.903 176.870 -0.063 0.000 1.094 67 L CA 0.363 55.161 54.840 -0.070 0.000 0.790 67 L CB -0.076 41.912 42.059 -0.118 0.000 0.932 67 L HN 0.505 nan 8.230 nan 0.000 0.447 68 D N 1.019 121.390 120.400 -0.048 0.000 2.084 68 D HA -0.196 4.444 4.640 0.000 0.000 0.194 68 D C 1.691 177.975 176.300 -0.028 0.000 0.990 68 D CA 1.376 55.354 54.000 -0.038 0.000 0.826 68 D CB 0.255 41.038 40.800 -0.028 0.000 0.971 68 D HN 0.228 nan 8.370 nan 0.000 0.453 69 K N -0.054 120.334 120.400 -0.019 0.000 2.444 69 K HA 0.270 4.590 4.320 0.000 0.000 0.193 69 K C 0.586 177.181 176.600 -0.007 0.000 1.024 69 K CA 0.466 56.748 56.287 -0.008 0.000 1.077 69 K CB 0.458 32.961 32.500 0.005 0.000 0.833 69 K HN 0.163 nan 8.250 nan 0.000 0.517 70 A N 1.023 123.834 122.820 -0.016 0.000 2.466 70 A HA -0.148 4.172 4.320 0.000 0.000 0.295 70 A C -0.184 177.402 177.584 0.002 0.000 1.465 70 A CA 0.526 52.555 52.037 -0.013 0.000 0.744 70 A CB -1.845 17.144 19.000 -0.017 0.000 1.098 70 A HN 0.081 nan 8.150 nan 0.000 0.402 71 V N 1.146 121.068 119.914 0.014 0.000 3.147 71 V HA 0.823 4.943 4.120 0.000 0.000 0.306 71 V C 0.118 176.248 176.094 0.061 0.000 1.209 71 V CA -0.148 62.172 62.300 0.034 0.000 1.023 71 V CB 2.396 34.247 31.823 0.046 0.000 1.059 71 V HN 1.163 nan 8.190 nan 0.000 0.435 72 I N -0.679 119.940 120.570 0.082 0.000 2.828 72 I HA 0.739 4.909 4.170 0.000 0.000 0.302 72 I C -1.298 174.944 176.117 0.207 0.000 1.101 72 I CA -0.724 60.646 61.300 0.115 0.000 1.031 72 I CB 2.506 40.534 38.000 0.045 0.000 1.231 72 I HN 0.572 nan 8.210 nan 0.000 0.427 73 H N 3.825 122.864 119.070 -0.052 0.000 2.488 73 H HA 0.655 5.211 4.556 0.000 0.000 0.322 73 H C -0.698 174.590 175.328 -0.066 0.000 1.078 73 H CA -0.695 55.312 56.048 -0.068 0.000 1.260 73 H CB 1.964 31.695 29.762 -0.053 0.000 1.425 73 H HN 0.418 nan 8.280 nan 0.000 0.471 74 V N 3.029 122.935 119.914 -0.014 0.000 2.495 74 V HA 0.110 4.230 4.120 0.000 0.000 0.298 74 V C 0.411 176.481 176.094 -0.040 0.000 1.031 74 V CA -1.070 61.212 62.300 -0.029 0.000 0.871 74 V CB 1.710 33.495 31.823 -0.062 0.000 0.988 74 V HN 0.786 nan 8.190 nan 0.000 0.432 75 E N 3.984 124.179 120.200 -0.009 0.000 2.558 75 E HA -0.055 4.295 4.350 0.000 0.000 0.255 75 E C 0.235 176.830 176.600 -0.009 0.000 0.968 75 E CA 0.758 57.156 56.400 -0.004 0.000 0.939 75 E CB 0.132 29.837 29.700 0.008 0.000 0.921 75 E HN 0.755 nan 8.360 nan 0.000 0.477 76 D N 1.658 122.054 120.400 -0.006 0.000 2.748 76 D HA -0.163 4.477 4.640 0.000 0.000 0.189 76 D C -0.536 175.776 176.300 0.020 0.000 0.982 76 D CA 0.971 54.982 54.000 0.018 0.000 1.017 76 D CB -0.968 39.856 40.800 0.040 0.000 1.076 76 D HN 0.276 nan 8.370 nan 0.000 0.446 77 V N 2.342 122.193 119.914 -0.104 0.000 2.223 77 V HA 0.348 4.468 4.120 0.000 0.000 0.249 77 V C 1.008 176.876 176.094 -0.376 0.000 1.233 77 V CA 0.771 62.841 62.300 -0.384 0.000 1.131 77 V CB 0.489 31.956 31.823 -0.593 0.000 1.298 77 V HN 0.317 nan 8.190 nan 0.000 0.498 78 T N 1.871 116.380 114.554 -0.074 0.000 2.888 78 T HA 0.826 5.176 4.350 0.000 0.000 0.288 78 T C -0.780 173.995 174.700 0.124 0.000 1.063 78 T CA -0.888 61.198 62.100 -0.024 0.000 1.010 78 T CB 2.084 70.954 68.868 0.004 0.000 1.214 78 T HN 0.165 nan 8.240 nan 0.000 0.533 79 L N 0.700 121.960 121.223 0.061 0.000 2.362 79 L HA 0.588 4.929 4.340 0.000 0.000 0.271 79 L C -0.425 176.473 176.870 0.046 0.000 1.002 79 L CA -1.076 53.812 54.840 0.080 0.000 0.818 79 L CB 2.154 44.246 42.059 0.055 0.000 1.298 79 L HN 0.820 nan 8.230 nan 0.000 0.420 80 E N 3.657 123.883 120.200 0.044 0.000 2.129 80 E HA 0.169 4.519 4.350 0.000 0.000 0.283 80 E C -0.636 175.977 176.600 0.021 0.000 1.080 80 E CA -0.218 56.199 56.400 0.028 0.000 0.867 80 E CB 0.571 30.285 29.700 0.023 0.000 1.056 80 E HN 0.260 nan 8.360 nan 0.000 0.404 81 K N 2.448 122.858 120.400 0.017 0.000 2.136 81 K HA 0.115 4.435 4.320 0.000 0.000 0.237 81 K C 1.054 177.661 176.600 0.011 0.000 1.048 81 K CA 0.110 56.405 56.287 0.013 0.000 0.880 81 K CB 0.467 32.974 32.500 0.012 0.000 1.105 81 K HN 0.526 nan 8.250 nan 0.000 0.507 82 T N 1.181 115.740 114.554 0.009 0.000 2.737 82 T HA -0.158 4.192 4.350 0.000 0.000 0.265 82 T C 1.272 175.976 174.700 0.007 0.000 1.038 82 T CA 1.965 64.070 62.100 0.007 0.000 1.144 82 T CB -0.436 68.436 68.868 0.006 0.000 0.866 82 T HN 0.746 nan 8.240 nan 0.000 0.434 83 D N 0.753 121.158 120.400 0.007 0.000 2.384 83 D HA 0.153 4.793 4.640 0.000 0.000 0.222 83 D C 1.516 177.821 176.300 0.007 0.000 0.976 83 D CA 1.029 55.033 54.000 0.007 0.000 0.915 83 D CB -0.606 40.198 40.800 0.007 0.000 0.896 83 D HN 0.542 nan 8.370 nan 0.000 0.523 84 G N -0.233 108.572 108.800 0.009 0.000 2.259 84 G HA2 -0.302 3.658 3.960 0.000 0.000 0.217 84 G HA3 -0.302 3.658 3.960 0.000 0.000 0.217 84 G C 0.116 175.022 174.900 0.011 0.000 1.001 84 G CA 0.016 45.122 45.100 0.009 0.000 0.627 84 G HN 0.601 nan 8.290 nan 0.000 0.501 85 E N 1.063 121.270 120.200 0.011 0.000 2.436 85 E HA 0.355 4.705 4.350 0.000 0.000 0.262 85 E C -0.153 176.455 176.600 0.014 0.000 1.063 85 E CA 0.216 56.623 56.400 0.012 0.000 0.944 85 E CB 0.294 30.001 29.700 0.012 0.000 0.950 85 E HN 0.388 nan 8.360 nan 0.000 0.444 86 E N 2.954 123.163 120.200 0.015 0.000 2.145 86 E HA 0.288 4.638 4.350 0.000 0.000 0.262 86 E C -1.159 175.448 176.600 0.012 0.000 0.883 86 E CA -0.804 55.606 56.400 0.017 0.000 0.748 86 E CB 1.254 30.966 29.700 0.021 0.000 1.140 86 E HN 0.376 nan 8.360 nan 0.000 0.417 87 V N 2.119 122.036 119.914 0.005 0.000 2.769 87 V HA 0.720 4.840 4.120 0.000 0.000 0.312 87 V C -2.419 173.644 176.094 -0.053 0.000 1.058 87 V CA -2.568 59.726 62.300 -0.009 0.000 0.952 87 V CB 1.323 33.145 31.823 -0.003 0.000 1.019 87 V HN 0.560 nan 8.190 nan 0.000 0.445 88 P HA 0.193 nan 4.420 nan 0.000 0.269 88 P C -0.990 176.106 177.300 -0.340 0.000 1.209 88 P CA -0.186 62.752 63.100 -0.270 0.000 0.776 88 P CB 0.860 32.310 31.700 -0.417 0.000 0.876 89 R N 4.406 124.678 120.500 -0.380 0.000 2.247 89 R HA 0.437 4.777 4.340 0.000 0.000 0.329 89 R C -2.516 173.560 176.300 -0.373 0.000 1.014 89 R CA -2.867 53.039 56.100 -0.322 0.000 0.907 89 R CB -0.917 29.193 30.300 -0.316 0.000 1.146 89 R HN 0.280 nan 8.270 nan 0.000 0.499 90 P HA -0.067 nan 4.420 nan 0.000 0.266 90 P C -0.835 176.383 177.300 -0.137 0.000 1.180 90 P CA 0.436 63.417 63.100 -0.198 0.000 0.765 90 P CB 0.449 32.105 31.700 -0.074 0.000 0.806 91 L N 1.626 122.800 121.223 -0.081 0.000 2.388 91 L HA 0.419 4.759 4.340 0.000 0.000 0.264 91 L C -0.006 176.853 176.870 -0.018 0.000 0.998 91 L CA -0.869 53.934 54.840 -0.060 0.000 0.817 91 L CB 2.235 44.245 42.059 -0.081 0.000 1.338 91 L HN 0.283 nan 8.230 nan 0.000 0.414 92 D N 0.666 121.059 120.400 -0.011 0.000 2.280 92 D HA 0.078 4.718 4.640 0.000 0.000 0.243 92 D C 1.211 177.512 176.300 0.001 0.000 1.129 92 D CA -0.068 53.931 54.000 -0.001 0.000 0.848 92 D CB 1.988 42.789 40.800 0.001 0.000 1.107 92 D HN 0.745 nan 8.370 nan 0.000 0.471 93 T N 0.756 115.312 114.554 0.003 0.000 2.751 93 T HA -0.266 4.084 4.350 0.000 0.000 0.268 93 T C 1.864 176.567 174.700 0.004 0.000 1.045 93 T CA 1.809 63.911 62.100 0.004 0.000 1.142 93 T CB -0.210 68.662 68.868 0.006 0.000 0.851 93 T HN 0.276 nan 8.240 nan 0.000 0.474 94 S N 2.061 117.764 115.700 0.005 0.000 2.400 94 S HA -0.116 4.354 4.470 0.000 0.000 0.232 94 S C 1.493 176.098 174.600 0.008 0.000 1.025 94 S CA 1.170 59.373 58.200 0.006 0.000 0.993 94 S CB -0.672 62.532 63.200 0.005 0.000 0.808 94 S HN 0.662 nan 8.310 nan 0.000 0.478 95 N N 0.811 119.517 118.700 0.010 0.000 2.295 95 N HA 0.227 4.967 4.740 0.000 0.000 0.221 95 N C -0.758 174.761 175.510 0.015 0.000 1.129 95 N CA 0.096 53.154 53.050 0.015 0.000 0.836 95 N CB 0.947 39.446 38.487 0.019 0.000 1.040 95 N HN 0.181 nan 8.380 nan 0.000 0.494 96 V N 0.347 120.268 119.914 0.010 0.000 2.962 96 V HA 0.429 4.549 4.120 0.000 0.000 0.313 96 V C -0.558 175.542 176.094 0.009 0.000 1.099 96 V CA -0.956 61.349 62.300 0.010 0.000 0.971 96 V CB 3.502 35.327 31.823 0.003 0.000 1.028 96 V HN 0.056 nan 8.190 nan 0.000 0.430 97 R N 2.883 123.390 120.500 0.011 0.000 2.513 97 R HA 0.661 5.001 4.340 0.000 0.000 0.301 97 R C -1.743 174.563 176.300 0.010 0.000 0.968 97 R CA -0.460 55.646 56.100 0.011 0.000 0.872 97 R CB 2.019 32.327 30.300 0.014 0.000 1.177 97 R HN 0.511 nan 8.270 nan 0.000 0.444 98 V N 4.462 124.380 119.914 0.006 0.000 2.439 98 V HA 0.069 4.189 4.120 0.000 0.000 0.271 98 V C 1.399 177.500 176.094 0.011 0.000 1.040 98 V CA 0.279 62.581 62.300 0.004 0.000 1.002 98 V CB 1.064 32.882 31.823 -0.007 0.000 1.000 98 V HN 1.008 nan 8.190 nan 0.000 0.477 99 T N -0.484 114.078 114.554 0.013 0.000 3.022 99 T HA 0.167 4.517 4.350 0.000 0.000 0.250 99 T C 0.281 174.995 174.700 0.024 0.000 1.060 99 T CA 0.039 62.151 62.100 0.020 0.000 1.013 99 T CB 0.317 69.196 68.868 0.019 0.000 0.982 99 T HN 0.629 nan 8.240 nan 0.000 0.508 100 D N 0.145 120.555 120.400 0.016 0.000 2.803 100 D HA 0.374 5.014 4.640 0.000 0.000 0.218 100 D C -1.442 174.859 176.300 0.002 0.000 1.245 100 D CA -0.513 53.498 54.000 0.018 0.000 0.821 100 D CB 2.254 43.065 40.800 0.018 0.000 1.626 100 D HN 0.180 nan 8.370 nan 0.000 0.487 101 L N 1.897 123.119 121.223 -0.002 0.000 2.334 101 L HA 0.394 4.734 4.340 0.000 0.000 0.276 101 L C 0.141 176.998 176.870 -0.022 0.000 1.014 101 L CA -0.888 53.932 54.840 -0.032 0.000 0.815 101 L CB 1.893 43.900 42.059 -0.086 0.000 1.268 101 L HN 0.315 nan 8.230 nan 0.000 0.428 102 D N 3.382 123.764 120.400 -0.030 0.000 2.396 102 D HA 0.246 4.886 4.640 0.000 0.000 0.225 102 D C 0.020 176.301 176.300 -0.032 0.000 1.121 102 D CA -0.201 53.787 54.000 -0.021 0.000 0.853 102 D CB 1.274 42.062 40.800 -0.019 0.000 1.043 102 D HN 0.441 nan 8.370 nan 0.000 0.500 103 L N 3.352 124.562 121.223 -0.021 0.000 2.872 103 L HA 0.204 4.544 4.340 0.000 0.000 0.245 103 L C 1.636 178.498 176.870 -0.013 0.000 1.211 103 L CA -0.195 54.631 54.840 -0.024 0.000 1.013 103 L CB 0.167 42.219 42.059 -0.010 0.000 1.326 103 L HN 0.311 nan 8.230 nan 0.000 0.525 104 E N 0.315 120.508 120.200 -0.012 0.000 2.455 104 E HA -0.170 4.180 4.350 0.000 0.000 0.202 104 E C 0.423 177.017 176.600 -0.010 0.000 1.045 104 E CA 0.609 57.005 56.400 -0.008 0.000 0.872 104 E CB 0.103 29.799 29.700 -0.008 0.000 0.792 104 E HN 0.345 nan 8.360 nan 0.000 0.542 105 D N 0.255 120.644 120.400 -0.017 0.000 2.232 105 D HA 0.035 4.675 4.640 0.000 0.000 0.242 105 D C 0.475 176.766 176.300 -0.016 0.000 1.093 105 D CA -0.064 53.924 54.000 -0.019 0.000 0.845 105 D CB 1.137 41.920 40.800 -0.029 0.000 1.124 105 D HN -0.043 nan 8.370 nan 0.000 0.467 106 E N 2.529 122.723 120.200 -0.010 0.000 2.051 106 E HA -0.185 4.165 4.350 0.000 0.000 0.192 106 E C 1.523 178.118 176.600 -0.009 0.000 0.991 106 E CA 1.147 57.544 56.400 -0.005 0.000 0.799 106 E CB 0.313 30.011 29.700 -0.003 0.000 0.748 106 E HN 0.468 nan 8.360 nan 0.000 0.449 107 K N 0.657 121.048 120.400 -0.016 0.000 2.032 107 K HA -0.158 4.162 4.320 0.000 0.000 0.209 107 K C 2.324 178.905 176.600 -0.032 0.000 1.048 107 K CA 1.043 57.317 56.287 -0.021 0.000 0.927 107 K CB -0.168 32.317 32.500 -0.025 0.000 0.712 107 K HN -0.008 nan 8.250 nan 0.000 0.441 108 R N 1.507 121.981 120.500 -0.043 0.000 2.073 108 R HA -0.192 4.148 4.340 0.000 0.000 0.234 108 R C 2.246 178.507 176.300 -0.064 0.000 1.134 108 R CA 1.801 57.864 56.100 -0.063 0.000 0.952 108 R CB -0.067 30.189 30.300 -0.072 0.000 0.850 108 R HN 0.273 nan 8.270 nan 0.000 0.433 109 E N -0.195 119.979 120.200 -0.043 0.000 2.077 109 E HA -0.200 4.150 4.350 0.000 0.000 0.193 109 E C 1.769 178.376 176.600 0.012 0.000 0.989 109 E CA 1.215 57.603 56.400 -0.020 0.000 0.800 109 E CB -0.110 29.598 29.700 0.014 0.000 0.746 109 E HN 0.443 nan 8.360 nan 0.000 0.452 110 A N 1.498 124.322 122.820 0.008 0.000 1.841 110 A HA -0.242 4.078 4.320 0.000 0.000 0.216 110 A C 2.216 179.809 177.584 0.016 0.000 1.199 110 A CA 1.858 53.905 52.037 0.017 0.000 0.621 110 A CB -0.706 18.298 19.000 0.006 0.000 0.835 110 A HN 0.222 nan 8.150 nan 0.000 0.445 111 R N -0.958 119.538 120.500 -0.007 0.000 2.113 111 R HA -0.162 4.178 4.340 0.000 0.000 0.244 111 R C 2.218 178.514 176.300 -0.006 0.000 1.142 111 R CA 1.706 57.798 56.100 -0.013 0.000 0.953 111 R CB -0.661 29.618 30.300 -0.035 0.000 0.860 111 R HN 0.567 nan 8.270 nan 0.000 0.438 112 L N 0.554 121.755 121.223 -0.036 0.000 2.013 112 L HA -0.263 4.077 4.340 0.000 0.000 0.212 112 L C 2.205 179.155 176.870 0.133 0.000 1.073 112 L CA 1.676 56.478 54.840 -0.063 0.000 0.753 112 L CB -0.200 41.678 42.059 -0.302 0.000 0.890 112 L HN 0.306 nan 8.230 nan 0.000 0.432 113 E N -0.661 119.648 120.200 0.181 0.000 2.076 113 E HA -0.077 4.273 4.350 0.000 0.000 0.190 113 E C 1.056 177.718 176.600 0.103 0.000 0.979 113 E CA 0.595 57.118 56.400 0.204 0.000 0.807 113 E CB 0.066 29.862 29.700 0.161 0.000 0.761 113 E HN 0.484 nan 8.360 nan 0.000 0.454 114 S N 1.173 116.912 115.700 0.064 0.000 2.550 114 S HA -0.139 4.331 4.470 0.000 0.000 0.285 114 S C 0.826 175.450 174.600 0.041 0.000 1.326 114 S CA 0.424 58.648 58.200 0.040 0.000 1.037 114 S CB 0.709 63.925 63.200 0.026 0.000 0.838 114 S HN 0.391 nan 8.310 nan 0.000 0.519 115 E N -0.266 119.951 120.200 0.029 0.000 2.481 115 E HA 0.130 4.480 4.350 0.000 0.000 0.198 115 E C -0.013 176.599 176.600 0.020 0.000 1.027 115 E CA -0.119 56.297 56.400 0.027 0.000 0.900 115 E CB 0.074 29.787 29.700 0.021 0.000 0.993 115 E HN 0.659 nan 8.360 nan 0.000 0.482 116 D N 0.540 120.950 120.400 0.017 0.000 2.369 116 D HA 0.104 4.745 4.640 0.000 0.000 0.211 116 D C -0.380 175.927 176.300 0.012 0.000 1.077 116 D CA 0.285 54.293 54.000 0.013 0.000 0.842 116 D CB 0.567 41.373 40.800 0.011 0.000 0.947 116 D HN 0.145 nan 8.370 nan 0.000 0.509 117 D N 0.114 120.521 120.400 0.012 0.000 2.661 117 D HA 0.205 4.845 4.640 0.000 0.000 0.228 117 D C -1.015 175.288 176.300 0.006 0.000 1.210 117 D CA -0.337 53.667 54.000 0.007 0.000 0.826 117 D CB 2.430 43.232 40.800 0.003 0.000 1.542 117 D HN -0.095 nan 8.370 nan 0.000 0.447 118 S N 0.320 116.019 115.700 -0.002 0.000 2.566 118 S HA 0.947 5.417 4.470 0.000 0.000 0.298 118 S C -0.462 174.121 174.600 -0.028 0.000 1.083 118 S CA -0.708 57.486 58.200 -0.009 0.000 0.978 118 S CB 2.077 65.275 63.200 -0.003 0.000 1.073 118 S HN 0.609 nan 8.310 nan 0.000 0.491 119 A N 0.000 122.792 122.820 -0.047 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.995 52.037 -0.071 0.000 0.836 119 A CB 0.000 18.944 19.000 -0.094 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486