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 1k8a_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 1.561 121.960 120.400 -0.001 0.000 2.352 2 K HA 0.175 4.495 4.320 0.000 0.000 0.194 2 K C 0.075 176.674 176.600 -0.001 0.000 1.038 2 K CA -0.215 56.071 56.287 -0.001 0.000 1.023 2 K CB 0.082 32.582 32.500 -0.000 0.000 0.840 2 K HN 0.652 nan 8.250 nan 0.000 0.519 3 Q N 2.080 121.879 119.800 -0.001 0.000 2.286 3 Q HA 0.075 4.415 4.340 0.000 0.000 0.267 3 Q C -2.036 173.963 176.000 -0.001 0.000 1.028 3 Q CA -1.687 54.116 55.803 -0.001 0.000 0.901 3 Q CB 0.884 29.622 28.738 -0.001 0.000 1.183 3 Q HN -0.008 nan 8.270 nan 0.000 0.392 4 P HA -0.231 nan 4.420 nan 0.000 0.216 4 P C 0.389 177.688 177.300 -0.002 0.000 1.157 4 P CA 1.314 64.413 63.100 -0.002 0.000 0.880 4 P CB 0.306 32.005 31.700 -0.001 0.000 0.791 5 D N -0.897 119.502 120.400 -0.002 0.000 2.123 5 D HA -0.148 4.492 4.640 0.000 0.000 0.196 5 D C 1.850 178.148 176.300 -0.003 0.000 0.992 5 D CA 1.209 55.207 54.000 -0.002 0.000 0.833 5 D CB -0.370 40.429 40.800 -0.002 0.000 0.954 5 D HN 0.204 nan 8.370 nan 0.000 0.455 6 K N 0.026 120.424 120.400 -0.003 0.000 2.103 6 K HA -0.066 4.254 4.320 0.000 0.000 0.204 6 K C 2.164 178.761 176.600 -0.005 0.000 1.052 6 K CA 0.591 56.876 56.287 -0.003 0.000 0.945 6 K CB 0.039 32.538 32.500 -0.002 0.000 0.722 6 K HN 0.121 nan 8.250 nan 0.000 0.443 7 Q N 0.914 120.712 119.800 -0.004 0.000 2.002 7 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 7 Q C 2.131 178.127 176.000 -0.007 0.000 0.988 7 Q CA 1.605 57.405 55.803 -0.006 0.000 0.843 7 Q CB -0.243 28.492 28.738 -0.005 0.000 0.908 7 Q HN 0.318 nan 8.270 nan 0.000 0.420 8 R N 0.629 121.125 120.500 -0.006 0.000 2.091 8 R HA -0.152 4.188 4.340 0.000 0.000 0.238 8 R C 2.397 178.692 176.300 -0.008 0.000 1.136 8 R CA 1.493 57.589 56.100 -0.007 0.000 0.959 8 R CB -0.316 29.980 30.300 -0.005 0.000 0.856 8 R HN 0.214 nan 8.270 nan 0.000 0.437 9 K N 1.184 121.580 120.400 -0.007 0.000 2.002 9 K HA -0.157 4.163 4.320 0.000 0.000 0.209 9 K C 2.231 178.825 176.600 -0.010 0.000 1.048 9 K CA 2.083 58.366 56.287 -0.007 0.000 0.930 9 K CB -0.118 32.379 32.500 -0.005 0.000 0.714 9 K HN 0.187 nan 8.250 nan 0.000 0.438 10 S N 0.216 115.909 115.700 -0.011 0.000 2.419 10 S HA -0.204 4.266 4.470 0.000 0.000 0.233 10 S C 1.961 176.549 174.600 -0.021 0.000 1.016 10 S CA 1.194 59.385 58.200 -0.014 0.000 0.974 10 S CB -0.292 62.900 63.200 -0.013 0.000 0.786 10 S HN 0.448 nan 8.310 nan 0.000 0.492 11 Q N 0.568 120.357 119.800 -0.019 0.000 2.096 11 Q HA 0.140 4.480 4.340 0.000 0.000 0.197 11 Q C 2.519 178.504 176.000 -0.025 0.000 0.964 11 Q CA 0.865 56.654 55.803 -0.024 0.000 0.838 11 Q CB -0.111 28.616 28.738 -0.018 0.000 0.906 11 Q HN 0.518 nan 8.270 nan 0.000 0.444 12 R N 0.210 120.699 120.500 -0.019 0.000 2.189 12 R HA 0.017 4.357 4.340 0.000 0.000 0.218 12 R C 1.251 177.539 176.300 -0.019 0.000 1.074 12 R CA 0.766 56.856 56.100 -0.018 0.000 0.991 12 R CB 0.284 30.576 30.300 -0.012 0.000 0.883 12 R HN 0.077 nan 8.270 nan 0.000 0.457 13 R N -0.543 119.946 120.500 -0.018 0.000 2.472 13 R HA 0.269 4.609 4.340 0.000 0.000 0.279 13 R C -0.193 176.095 176.300 -0.020 0.000 0.953 13 R CA -0.199 55.892 56.100 -0.016 0.000 1.088 13 R CB 1.191 31.485 30.300 -0.010 0.000 1.197 13 R HN -0.024 nan 8.270 nan 0.000 0.536 14 A N 3.201 126.002 122.820 -0.033 0.000 2.524 14 A HA 0.213 4.533 4.320 0.000 0.000 0.250 14 A C -2.086 175.469 177.584 -0.048 0.000 1.078 14 A CA -0.936 51.071 52.037 -0.049 0.000 0.761 14 A CB -0.113 18.843 19.000 -0.074 0.000 1.012 14 A HN -0.044 nan 8.150 nan 0.000 0.500 15 P HA 0.001 nan 4.420 nan 0.000 0.269 15 P C 1.257 178.557 177.300 -0.000 0.000 1.211 15 P CA -0.324 62.795 63.100 0.031 0.000 0.781 15 P CB 0.400 32.187 31.700 0.144 0.000 0.877 16 L N 1.236 122.482 121.223 0.037 0.000 2.010 16 L HA -0.287 4.053 4.340 0.000 0.000 0.219 16 L C 2.472 179.301 176.870 -0.068 0.000 1.077 16 L CA 1.987 56.812 54.840 -0.024 0.000 0.773 16 L CB -1.005 41.057 42.059 0.005 0.000 0.892 16 L HN 0.677 nan 8.230 nan 0.000 0.436 17 H N -0.516 118.523 119.070 -0.050 0.000 2.545 17 H HA -0.094 4.462 4.556 0.000 0.000 0.282 17 H C 1.247 176.616 175.328 0.068 0.000 1.020 17 H CA 1.041 57.120 56.048 0.052 0.000 1.243 17 H CB -0.322 29.508 29.762 0.113 0.000 1.377 17 H HN 0.521 nan 8.280 nan 0.000 0.581 18 E N 0.551 120.452 120.200 -0.499 0.000 2.463 18 E HA 0.120 4.470 4.350 0.000 0.000 0.193 18 E C 1.416 177.900 176.600 -0.193 0.000 1.041 18 E CA -0.258 55.907 56.400 -0.391 0.000 0.879 18 E CB 0.410 29.877 29.700 -0.388 0.000 0.997 18 E HN 0.459 nan 8.360 nan 0.000 0.478 19 R N -0.423 119.951 120.500 -0.211 0.000 2.312 19 R HA 0.098 4.438 4.340 0.000 0.000 0.205 19 R C 1.459 177.669 176.300 -0.150 0.000 0.904 19 R CA 0.019 56.015 56.100 -0.174 0.000 1.052 19 R CB 0.227 30.415 30.300 -0.186 0.000 1.014 19 R HN 0.236 nan 8.270 nan 0.000 0.503 20 H N 2.188 121.231 119.070 -0.045 0.000 2.352 20 H HA -0.124 4.432 4.556 0.000 0.000 0.299 20 H C 1.680 176.988 175.328 -0.033 0.000 1.097 20 H CA 1.536 57.566 56.048 -0.030 0.000 1.311 20 H CB 0.146 29.896 29.762 -0.019 0.000 1.377 20 H HN 0.252 nan 8.280 nan 0.000 0.504 21 K N 1.052 121.496 120.400 0.074 0.000 2.515 21 K HA -0.099 4.221 4.320 0.000 0.000 0.196 21 K C 1.431 178.035 176.600 0.006 0.000 1.038 21 K CA 1.024 57.328 56.287 0.028 0.000 0.967 21 K CB -0.010 32.493 32.500 0.005 0.000 0.780 21 K HN 0.345 nan 8.250 nan 0.000 0.483 22 Q N 1.025 120.821 119.800 -0.007 0.000 2.392 22 Q HA 0.031 4.371 4.340 0.000 0.000 0.203 22 Q C 0.657 176.653 176.000 -0.006 0.000 0.917 22 Q CA 0.442 56.236 55.803 -0.015 0.000 0.939 22 Q CB 0.909 29.628 28.738 -0.032 0.000 1.063 22 Q HN 0.336 nan 8.270 nan 0.000 0.516 23 V N -1.878 118.040 119.914 0.007 0.000 2.843 23 V HA 0.406 4.526 4.120 0.000 0.000 0.366 23 V C -0.185 175.920 176.094 0.018 0.000 1.283 23 V CA -0.642 61.666 62.300 0.012 0.000 1.303 23 V CB -0.185 31.648 31.823 0.015 0.000 1.418 23 V HN 0.054 nan 8.190 nan 0.000 0.598 24 R N 1.262 121.770 120.500 0.013 0.000 2.536 24 R HA 0.914 5.254 4.340 0.000 0.000 0.279 24 R C -0.231 176.072 176.300 0.005 0.000 1.001 24 R CA 0.151 56.256 56.100 0.009 0.000 1.027 24 R CB 2.088 32.392 30.300 0.008 0.000 1.096 24 R HN 0.605 nan 8.270 nan 0.000 0.502 25 A N 0.961 123.782 122.820 0.002 0.000 2.515 25 A HA 0.388 4.708 4.320 0.000 0.000 0.298 25 A C -0.469 177.117 177.584 0.003 0.000 1.059 25 A CA -0.612 51.427 52.037 0.003 0.000 0.698 25 A CB 1.890 20.891 19.000 0.003 0.000 1.289 25 A HN 0.564 nan 8.150 nan 0.000 0.404 26 T N 1.233 115.792 114.554 0.007 0.000 2.903 26 T HA 0.419 4.769 4.350 0.000 0.000 0.314 26 T C 0.041 174.748 174.700 0.012 0.000 1.078 26 T CA 0.389 62.495 62.100 0.010 0.000 1.114 26 T CB -0.388 68.488 68.868 0.012 0.000 0.987 26 T HN 0.409 nan 8.240 nan 0.000 0.548 27 L N 3.246 124.479 121.223 0.017 0.000 2.344 27 L HA 0.434 4.774 4.340 0.000 0.000 0.272 27 L C 1.036 177.924 176.870 0.030 0.000 1.035 27 L CA -0.996 53.859 54.840 0.025 0.000 0.807 27 L CB 1.688 43.769 42.059 0.036 0.000 1.237 27 L HN 0.786 nan 8.230 nan 0.000 0.442 28 S N 0.914 116.634 115.700 0.033 0.000 2.580 28 S HA 0.123 4.593 4.470 0.000 0.000 0.266 28 S C 1.143 175.764 174.600 0.034 0.000 1.354 28 S CA -0.058 58.161 58.200 0.031 0.000 1.008 28 S CB 1.103 64.322 63.200 0.032 0.000 0.898 28 S HN 0.726 nan 8.310 nan 0.000 0.555 29 A N 1.379 124.215 122.820 0.027 0.000 1.883 29 A HA -0.151 4.169 4.320 0.000 0.000 0.217 29 A C 1.907 179.507 177.584 0.027 0.000 1.186 29 A CA 1.830 53.882 52.037 0.024 0.000 0.624 29 A CB -1.217 17.793 19.000 0.017 0.000 0.822 29 A HN 0.918 nan 8.150 nan 0.000 0.444 30 D N 0.142 120.558 120.400 0.027 0.000 2.106 30 D HA -0.177 4.463 4.640 0.000 0.000 0.191 30 D C 1.979 178.303 176.300 0.041 0.000 0.997 30 D CA 1.556 55.570 54.000 0.025 0.000 0.834 30 D CB -0.481 40.334 40.800 0.025 0.000 0.956 30 D HN 0.468 nan 8.370 nan 0.000 0.448 31 L N 0.479 121.748 121.223 0.075 0.000 2.083 31 L HA -0.147 4.193 4.340 0.000 0.000 0.209 31 L C 2.675 179.644 176.870 0.165 0.000 1.083 31 L CA 1.062 55.993 54.840 0.151 0.000 0.752 31 L CB -0.272 41.873 42.059 0.144 0.000 0.899 31 L HN -0.030 nan 8.230 nan 0.000 0.433 32 R N -0.229 120.328 120.500 0.095 0.000 2.092 32 R HA -0.196 4.144 4.340 0.000 0.000 0.231 32 R C 2.220 178.556 176.300 0.060 0.000 1.119 32 R CA 1.384 57.532 56.100 0.080 0.000 0.970 32 R CB -0.248 30.081 30.300 0.048 0.000 0.864 32 R HN 0.237 nan 8.270 nan 0.000 0.440 33 E N 1.375 121.594 120.200 0.032 0.000 2.051 33 E HA -0.210 4.140 4.350 0.000 0.000 0.192 33 E C 1.779 178.358 176.600 -0.036 0.000 0.991 33 E CA 1.533 57.933 56.400 0.000 0.000 0.799 33 E CB -0.030 29.665 29.700 -0.008 0.000 0.748 33 E HN 0.285 nan 8.360 nan 0.000 0.449 34 E N -1.482 118.678 120.200 -0.067 0.000 2.077 34 E HA -0.184 4.166 4.350 0.000 0.000 0.193 34 E C 0.991 177.357 176.600 -0.389 0.000 0.989 34 E CA 1.229 57.476 56.400 -0.255 0.000 0.800 34 E CB -0.048 29.446 29.700 -0.343 0.000 0.746 34 E HN 0.440 nan 8.360 nan 0.000 0.452 35 Y N -1.403 118.896 120.300 -0.001 0.000 2.481 35 Y HA 0.312 4.862 4.550 0.000 0.000 0.247 35 Y C 1.020 176.920 175.900 -0.001 0.000 1.151 35 Y CA 0.181 58.280 58.100 -0.001 0.000 1.238 35 Y CB 1.433 39.892 38.460 -0.002 0.000 1.179 35 Y HN 0.122 nan 8.280 nan 0.000 0.524 36 G N 1.316 110.180 108.800 0.107 0.000 2.295 36 G HA2 -0.253 3.707 3.960 0.000 0.000 0.287 36 G HA3 -0.253 3.707 3.960 0.000 0.000 0.287 36 G C -0.280 174.661 174.900 0.070 0.000 1.055 36 G CA 0.113 45.254 45.100 0.068 0.000 0.922 36 G HN 0.412 nan 8.290 nan 0.000 0.503 37 Q N -2.106 117.742 119.800 0.079 0.000 2.416 37 Q HA 0.549 4.889 4.340 0.000 0.000 0.281 37 Q C 0.899 176.926 176.000 0.044 0.000 1.067 37 Q CA -0.997 54.837 55.803 0.053 0.000 0.809 37 Q CB 1.598 30.364 28.738 0.046 0.000 1.418 37 Q HN 0.194 nan 8.270 nan 0.000 0.411 38 R N 0.752 121.269 120.500 0.028 0.000 2.189 38 R HA 0.082 4.422 4.340 0.000 0.000 0.203 38 R C 0.161 176.473 176.300 0.019 0.000 1.012 38 R CA 1.002 57.116 56.100 0.023 0.000 1.015 38 R CB 0.486 30.796 30.300 0.017 0.000 0.938 38 R HN 0.711 nan 8.270 nan 0.000 0.472 39 N N -1.439 117.268 118.700 0.012 0.000 3.204 39 N HA 0.329 5.069 4.740 0.000 0.000 0.285 39 N C -1.698 173.806 175.510 -0.010 0.000 1.536 39 N CA -0.813 52.239 53.050 0.003 0.000 0.832 39 N CB 2.063 40.553 38.487 0.004 0.000 1.645 39 N HN -0.102 nan 8.380 nan 0.000 0.586 40 V N -0.536 119.368 119.914 -0.018 0.000 3.242 40 V HA 0.401 4.521 4.120 0.000 0.000 0.298 40 V C -1.142 174.937 176.094 -0.024 0.000 1.352 40 V CA -0.942 61.336 62.300 -0.036 0.000 1.052 40 V CB 2.478 34.262 31.823 -0.065 0.000 1.101 40 V HN 0.798 nan 8.190 nan 0.000 0.446 41 R N 3.126 123.609 120.500 -0.028 0.000 2.248 41 R HA 0.455 4.795 4.340 0.000 0.000 0.337 41 R C -0.819 175.476 176.300 -0.008 0.000 1.085 41 R CA -0.297 55.800 56.100 -0.004 0.000 0.934 41 R CB 0.505 30.806 30.300 0.001 0.000 1.034 41 R HN 0.644 nan 8.270 nan 0.000 0.465 42 V N 5.209 125.123 119.914 -0.001 0.000 2.681 42 V HA -0.128 3.992 4.120 0.000 0.000 0.306 42 V C 0.720 176.814 176.094 -0.001 0.000 1.077 42 V CA 0.744 63.042 62.300 -0.004 0.000 1.224 42 V CB -0.014 31.809 31.823 0.001 0.000 0.879 42 V HN 0.845 nan 8.190 nan 0.000 0.494 43 N N 2.597 121.290 118.700 -0.011 0.000 2.402 43 N HA 0.507 5.247 4.740 0.000 0.000 0.294 43 N C 0.679 176.183 175.510 -0.009 0.000 1.203 43 N CA -0.233 52.811 53.050 -0.010 0.000 0.838 43 N CB 2.044 40.518 38.487 -0.022 0.000 1.306 43 N HN 0.684 nan 8.380 nan 0.000 0.510 44 A N 0.204 123.019 122.820 -0.010 0.000 2.258 44 A HA 0.107 4.427 4.320 0.000 0.000 0.206 44 A C 1.359 178.938 177.584 -0.009 0.000 1.222 44 A CA 1.054 53.085 52.037 -0.011 0.000 0.822 44 A CB -0.709 18.281 19.000 -0.017 0.000 0.804 44 A HN 0.750 nan 8.150 nan 0.000 0.483 45 G N -1.132 107.662 108.800 -0.011 0.000 2.781 45 G HA2 0.155 4.115 3.960 0.000 0.000 0.208 45 G HA3 0.155 4.115 3.960 0.000 0.000 0.208 45 G C -0.064 174.832 174.900 -0.007 0.000 1.099 45 G CA -0.080 45.015 45.100 -0.009 0.000 0.776 45 G HN 0.403 nan 8.290 nan 0.000 0.532 46 D N 1.206 121.599 120.400 -0.010 0.000 2.382 46 D HA 0.315 4.955 4.640 0.000 0.000 0.240 46 D C -0.017 176.282 176.300 -0.002 0.000 1.146 46 D CA 0.620 54.615 54.000 -0.009 0.000 0.897 46 D CB 1.094 41.886 40.800 -0.014 0.000 1.197 46 D HN -0.141 nan 8.370 nan 0.000 0.432 47 T N 0.623 115.178 114.554 0.002 0.000 2.867 47 T HA 0.520 4.870 4.350 0.000 0.000 0.282 47 T C -0.240 174.463 174.700 0.006 0.000 1.000 47 T CA -0.494 61.609 62.100 0.006 0.000 1.042 47 T CB 1.371 70.245 68.868 0.010 0.000 0.973 47 T HN 0.031 nan 8.240 nan 0.000 0.465 48 V N 2.624 122.542 119.914 0.007 0.000 3.087 48 V HA 0.493 4.613 4.120 0.000 0.000 0.306 48 V C -1.280 174.821 176.094 0.011 0.000 1.187 48 V CA -1.027 61.278 62.300 0.008 0.000 0.999 48 V CB 2.528 34.353 31.823 0.003 0.000 1.049 48 V HN 1.003 nan 8.190 nan 0.000 0.431 49 E N 2.756 122.965 120.200 0.015 0.000 2.176 49 E HA 0.645 4.995 4.350 0.000 0.000 0.267 49 E C -1.246 175.368 176.600 0.024 0.000 0.893 49 E CA -0.750 55.663 56.400 0.021 0.000 0.761 49 E CB 2.005 31.719 29.700 0.023 0.000 1.133 49 E HN 0.296 nan 8.360 nan 0.000 0.409 50 V N 5.174 125.108 119.914 0.034 0.000 2.485 50 V HA -0.035 4.085 4.120 0.000 0.000 0.287 50 V C 0.881 177.003 176.094 0.046 0.000 1.022 50 V CA 0.242 62.569 62.300 0.044 0.000 1.067 50 V CB 0.142 32.012 31.823 0.077 0.000 0.967 50 V HN 0.808 nan 8.190 nan 0.000 0.479 51 L N 4.544 125.790 121.223 0.037 0.000 2.664 51 L HA 0.305 4.645 4.340 0.000 0.000 0.233 51 L C 1.803 178.693 176.870 0.034 0.000 1.113 51 L CA 0.122 54.981 54.840 0.032 0.000 0.896 51 L CB 0.015 42.088 42.059 0.024 0.000 1.163 51 L HN 0.573 nan 8.230 nan 0.000 0.497 52 R N -0.679 119.847 120.500 0.043 0.000 2.702 52 R HA 0.262 4.602 4.340 0.000 0.000 0.223 52 R C 0.914 177.247 176.300 0.055 0.000 0.953 52 R CA 0.592 56.717 56.100 0.041 0.000 1.068 52 R CB 0.227 30.546 30.300 0.031 0.000 1.600 52 R HN 0.190 nan 8.270 nan 0.000 0.602 53 G N 0.754 109.606 108.800 0.087 0.000 2.489 53 G HA2 -0.020 3.940 3.960 0.000 0.000 0.271 53 G HA3 -0.020 3.940 3.960 0.000 0.000 0.271 53 G C 0.282 175.249 174.900 0.112 0.000 1.427 53 G CA -0.111 45.062 45.100 0.122 0.000 1.057 53 G HN -0.060 nan 8.290 nan 0.000 0.532 54 D N -0.848 119.624 120.400 0.121 0.000 2.350 54 D HA -0.011 4.629 4.640 0.000 0.000 0.216 54 D C 1.600 177.785 176.300 -0.192 0.000 0.968 54 D CA 0.720 54.676 54.000 -0.073 0.000 0.894 54 D CB -0.002 40.686 40.800 -0.186 0.000 0.909 54 D HN 0.240 nan 8.370 nan 0.000 0.520 55 F N 0.579 120.524 119.950 -0.008 0.000 2.695 55 F HA 0.341 4.868 4.527 0.000 0.000 0.303 55 F C 1.212 177.010 175.800 -0.004 0.000 1.091 55 F CA -0.636 57.359 58.000 -0.008 0.000 1.300 55 F CB -0.380 38.614 39.000 -0.011 0.000 1.071 55 F HN -0.241 nan 8.300 nan 0.000 0.578 56 A N 0.477 123.381 122.820 0.141 0.000 2.587 56 A HA 0.352 4.672 4.320 0.000 0.000 0.235 56 A C 1.586 179.208 177.584 0.063 0.000 1.044 56 A CA 1.188 53.276 52.037 0.084 0.000 0.754 56 A CB -0.714 18.317 19.000 0.051 0.000 0.968 56 A HN 0.956 nan 8.150 nan 0.000 0.509 57 G N 1.504 110.338 108.800 0.056 0.000 2.349 57 G HA2 -0.192 3.768 3.960 0.000 0.000 0.213 57 G HA3 -0.192 3.768 3.960 0.000 0.000 0.213 57 G C 0.206 175.136 174.900 0.050 0.000 1.044 57 G CA 0.312 45.438 45.100 0.042 0.000 0.633 57 G HN 0.882 nan 8.290 nan 0.000 0.506 58 E N 1.198 121.444 120.200 0.077 0.000 2.390 58 E HA 0.526 4.876 4.350 0.000 0.000 0.261 58 E C -0.082 176.553 176.600 0.059 0.000 1.076 58 E CA 0.176 56.624 56.400 0.080 0.000 0.905 58 E CB 0.880 30.662 29.700 0.136 0.000 0.984 58 E HN 0.489 nan 8.360 nan 0.000 0.427 59 E N -0.296 119.931 120.200 0.045 0.000 2.312 59 E HA 0.662 5.012 4.350 0.000 0.000 0.267 59 E C -0.728 175.887 176.600 0.025 0.000 0.894 59 E CA -0.767 55.651 56.400 0.030 0.000 0.773 59 E CB 2.133 31.848 29.700 0.025 0.000 1.241 59 E HN 0.574 nan 8.360 nan 0.000 0.432 60 G N 1.078 109.887 108.800 0.015 0.000 2.466 60 G HA2 0.146 4.106 3.960 0.000 0.000 0.291 60 G HA3 0.146 4.106 3.960 0.000 0.000 0.291 60 G C -1.602 173.301 174.900 0.006 0.000 1.460 60 G CA -0.817 44.289 45.100 0.010 0.000 0.791 60 G HN 0.506 nan 8.290 nan 0.000 0.505 61 E N 0.051 120.255 120.200 0.006 0.000 2.313 61 E HA 0.437 4.787 4.350 0.000 0.000 0.276 61 E C -0.207 176.396 176.600 0.005 0.000 1.031 61 E CA -0.617 55.786 56.400 0.005 0.000 0.857 61 E CB 1.385 31.089 29.700 0.006 0.000 1.040 61 E HN 0.226 nan 8.360 nan 0.000 0.408 62 V N 6.878 126.795 119.914 0.004 0.000 2.421 62 V HA -0.040 4.080 4.120 0.000 0.000 0.271 62 V C 1.179 177.279 176.094 0.010 0.000 1.031 62 V CA -0.079 62.226 62.300 0.008 0.000 1.032 62 V CB 0.410 32.235 31.823 0.003 0.000 1.009 62 V HN 0.760 nan 8.190 nan 0.000 0.477 63 I N 3.345 123.930 120.570 0.025 0.000 3.030 63 I HA 0.138 4.309 4.170 0.000 0.000 0.270 63 I C 0.854 176.965 176.117 -0.011 0.000 1.211 63 I CA 0.841 62.153 61.300 0.020 0.000 1.479 63 I CB -0.736 37.291 38.000 0.046 0.000 1.105 63 I HN 0.736 nan 8.210 nan 0.000 0.447 64 N N -0.632 118.052 118.700 -0.027 0.000 2.636 64 N HA 0.407 5.147 4.740 0.000 0.000 0.261 64 N C -1.660 173.781 175.510 -0.114 0.000 1.195 64 N CA -0.265 52.709 53.050 -0.127 0.000 0.902 64 N CB 2.231 40.519 38.487 -0.332 0.000 1.627 64 N HN -0.268 nan 8.380 nan 0.000 0.491 65 V N 1.975 121.826 119.914 -0.105 0.000 2.488 65 V HA 0.373 4.493 4.120 0.000 0.000 0.293 65 V C -1.169 174.879 176.094 -0.076 0.000 1.027 65 V CA -0.804 61.458 62.300 -0.063 0.000 0.862 65 V CB 1.472 33.283 31.823 -0.020 0.000 1.008 65 V HN 0.694 nan 8.190 nan 0.000 0.428 66 D N 4.329 124.683 120.400 -0.077 0.000 2.329 66 D HA 0.352 4.992 4.640 0.000 0.000 0.232 66 D C 0.769 177.038 176.300 -0.052 0.000 1.088 66 D CA -0.328 53.630 54.000 -0.070 0.000 0.835 66 D CB 1.991 42.750 40.800 -0.068 0.000 1.078 66 D HN 0.415 nan 8.370 nan 0.000 0.495 67 L N 2.971 124.154 121.223 -0.067 0.000 2.156 67 L HA -0.072 4.268 4.340 0.000 0.000 0.208 67 L C 2.066 178.888 176.870 -0.079 0.000 1.095 67 L CA 0.552 55.336 54.840 -0.094 0.000 0.770 67 L CB -0.090 41.880 42.059 -0.149 0.000 0.914 67 L HN 0.520 nan 8.230 nan 0.000 0.439 68 D N 0.830 121.195 120.400 -0.059 0.000 2.084 68 D HA -0.188 4.452 4.640 0.000 0.000 0.196 68 D C 1.714 177.993 176.300 -0.034 0.000 0.985 68 D CA 1.306 55.279 54.000 -0.045 0.000 0.826 68 D CB 0.250 41.030 40.800 -0.033 0.000 0.978 68 D HN 0.234 nan 8.370 nan 0.000 0.456 69 K N 0.018 120.403 120.400 -0.025 0.000 2.444 69 K HA 0.252 4.572 4.320 0.000 0.000 0.193 69 K C 0.562 177.155 176.600 -0.012 0.000 1.024 69 K CA 0.445 56.724 56.287 -0.012 0.000 1.077 69 K CB 0.432 32.934 32.500 0.002 0.000 0.833 69 K HN 0.155 nan 8.250 nan 0.000 0.517 70 A N 1.024 123.831 122.820 -0.023 0.000 2.466 70 A HA -0.149 4.171 4.320 0.000 0.000 0.295 70 A C -0.213 177.369 177.584 -0.003 0.000 1.465 70 A CA 0.518 52.543 52.037 -0.020 0.000 0.744 70 A CB -1.763 17.224 19.000 -0.022 0.000 1.098 70 A HN 0.085 nan 8.150 nan 0.000 0.402 71 V N 1.260 121.178 119.914 0.006 0.000 3.087 71 V HA 0.798 4.918 4.120 0.000 0.000 0.306 71 V C 0.065 176.191 176.094 0.054 0.000 1.187 71 V CA -0.118 62.201 62.300 0.032 0.000 0.999 71 V CB 2.395 34.247 31.823 0.049 0.000 1.049 71 V HN 1.178 nan 8.190 nan 0.000 0.431 72 I N -0.530 120.090 120.570 0.084 0.000 2.828 72 I HA 0.747 4.917 4.170 0.000 0.000 0.302 72 I C -1.279 174.978 176.117 0.234 0.000 1.101 72 I CA -0.754 60.612 61.300 0.111 0.000 1.031 72 I CB 2.533 40.558 38.000 0.042 0.000 1.231 72 I HN 0.562 nan 8.210 nan 0.000 0.427 73 H N 3.622 122.660 119.070 -0.053 0.000 2.488 73 H HA 0.650 5.206 4.556 0.000 0.000 0.322 73 H C -0.705 174.582 175.328 -0.068 0.000 1.078 73 H CA -0.750 55.257 56.048 -0.068 0.000 1.260 73 H CB 1.926 31.656 29.762 -0.053 0.000 1.425 73 H HN 0.415 nan 8.280 nan 0.000 0.471 74 V N 3.015 122.920 119.914 -0.014 0.000 2.513 74 V HA 0.118 4.238 4.120 0.000 0.000 0.299 74 V C 0.485 176.552 176.094 -0.045 0.000 1.035 74 V CA -1.058 61.222 62.300 -0.032 0.000 0.889 74 V CB 1.730 33.514 31.823 -0.067 0.000 0.988 74 V HN 0.780 nan 8.190 nan 0.000 0.440 75 E N 3.881 124.072 120.200 -0.014 0.000 2.480 75 E HA -0.016 4.334 4.350 0.000 0.000 0.258 75 E C 0.087 176.679 176.600 -0.014 0.000 0.984 75 E CA 0.497 56.892 56.400 -0.009 0.000 0.930 75 E CB 0.198 29.901 29.700 0.005 0.000 0.936 75 E HN 0.766 nan 8.360 nan 0.000 0.466 76 D N 1.660 122.054 120.400 -0.011 0.000 2.748 76 D HA -0.159 4.481 4.640 0.000 0.000 0.189 76 D C -0.464 175.844 176.300 0.014 0.000 0.982 76 D CA 0.963 54.972 54.000 0.015 0.000 1.017 76 D CB -0.999 39.823 40.800 0.037 0.000 1.076 76 D HN 0.286 nan 8.370 nan 0.000 0.446 77 V N 2.388 122.234 119.914 -0.114 0.000 2.223 77 V HA 0.366 4.486 4.120 0.000 0.000 0.249 77 V C 0.988 176.853 176.094 -0.382 0.000 1.233 77 V CA 0.822 62.880 62.300 -0.403 0.000 1.131 77 V CB 0.422 31.896 31.823 -0.582 0.000 1.298 77 V HN 0.328 nan 8.190 nan 0.000 0.498 78 T N 1.932 116.437 114.554 -0.082 0.000 2.864 78 T HA 0.824 5.174 4.350 0.000 0.000 0.289 78 T C -0.805 173.983 174.700 0.146 0.000 1.082 78 T CA -0.902 61.189 62.100 -0.015 0.000 1.009 78 T CB 2.073 70.946 68.868 0.008 0.000 1.234 78 T HN 0.161 nan 8.240 nan 0.000 0.526 79 L N 0.785 122.049 121.223 0.070 0.000 2.365 79 L HA 0.592 4.932 4.340 0.000 0.000 0.273 79 L C -0.384 176.513 176.870 0.044 0.000 1.000 79 L CA -1.065 53.824 54.840 0.081 0.000 0.819 79 L CB 2.093 44.184 42.059 0.054 0.000 1.284 79 L HN 0.812 nan 8.230 nan 0.000 0.418 80 E N 3.751 123.976 120.200 0.042 0.000 2.070 80 E HA 0.172 4.522 4.350 0.000 0.000 0.282 80 E C -0.631 175.980 176.600 0.018 0.000 1.104 80 E CA -0.197 56.219 56.400 0.026 0.000 0.876 80 E CB 0.560 30.273 29.700 0.021 0.000 1.055 80 E HN 0.273 nan 8.360 nan 0.000 0.401 81 K N 2.394 122.803 120.400 0.014 0.000 2.136 81 K HA 0.133 4.453 4.320 0.000 0.000 0.237 81 K C 1.019 177.624 176.600 0.009 0.000 1.048 81 K CA 0.094 56.388 56.287 0.011 0.000 0.880 81 K CB 0.510 33.016 32.500 0.009 0.000 1.105 81 K HN 0.516 nan 8.250 nan 0.000 0.507 82 T N 0.995 115.554 114.554 0.008 0.000 2.812 82 T HA -0.142 4.208 4.350 0.000 0.000 0.264 82 T C 1.207 175.910 174.700 0.006 0.000 1.042 82 T CA 1.839 63.943 62.100 0.006 0.000 1.140 82 T CB -0.383 68.488 68.868 0.005 0.000 0.870 82 T HN 0.725 nan 8.240 nan 0.000 0.445 83 D N 0.750 121.153 120.400 0.006 0.000 2.392 83 D HA 0.174 4.814 4.640 0.000 0.000 0.228 83 D C 1.535 177.839 176.300 0.006 0.000 1.003 83 D CA 0.932 54.935 54.000 0.006 0.000 0.917 83 D CB -0.609 40.194 40.800 0.006 0.000 0.890 83 D HN 0.508 nan 8.370 nan 0.000 0.532 84 G N -0.191 108.613 108.800 0.007 0.000 2.259 84 G HA2 -0.310 3.650 3.960 0.000 0.000 0.217 84 G HA3 -0.310 3.650 3.960 0.000 0.000 0.217 84 G C 0.126 175.032 174.900 0.010 0.000 1.001 84 G CA 0.037 45.142 45.100 0.008 0.000 0.627 84 G HN 0.610 nan 8.290 nan 0.000 0.501 85 E N 0.963 121.169 120.200 0.010 0.000 2.438 85 E HA 0.391 4.741 4.350 0.000 0.000 0.261 85 E C -0.139 176.468 176.600 0.012 0.000 1.103 85 E CA 0.149 56.556 56.400 0.010 0.000 0.959 85 E CB 0.305 30.011 29.700 0.010 0.000 0.958 85 E HN 0.382 nan 8.360 nan 0.000 0.447 86 E N 2.483 122.690 120.200 0.013 0.000 2.155 86 E HA 0.316 4.666 4.350 0.000 0.000 0.264 86 E C -1.341 175.263 176.600 0.007 0.000 0.886 86 E CA -0.839 55.569 56.400 0.014 0.000 0.752 86 E CB 1.409 31.119 29.700 0.018 0.000 1.133 86 E HN 0.370 nan 8.360 nan 0.000 0.414 87 V N 2.168 122.081 119.914 -0.001 0.000 2.715 87 V HA 0.706 4.826 4.120 0.000 0.000 0.310 87 V C -2.448 173.607 176.094 -0.066 0.000 1.054 87 V CA -2.576 59.712 62.300 -0.019 0.000 0.928 87 V CB 1.342 33.157 31.823 -0.013 0.000 1.007 87 V HN 0.569 nan 8.190 nan 0.000 0.437 88 P HA 0.151 nan 4.420 nan 0.000 0.269 88 P C -0.921 176.183 177.300 -0.327 0.000 1.209 88 P CA -0.159 62.770 63.100 -0.285 0.000 0.776 88 P CB 0.820 32.231 31.700 -0.482 0.000 0.876 89 R N 4.169 124.454 120.500 -0.358 0.000 2.278 89 R HA 0.432 4.772 4.340 0.000 0.000 0.322 89 R C -2.490 173.608 176.300 -0.337 0.000 1.058 89 R CA -2.854 53.071 56.100 -0.293 0.000 0.991 89 R CB -0.932 29.192 30.300 -0.294 0.000 1.140 89 R HN 0.284 nan 8.270 nan 0.000 0.518 90 P HA -0.045 nan 4.420 nan 0.000 0.266 90 P C -0.819 176.412 177.300 -0.114 0.000 1.186 90 P CA 0.403 63.402 63.100 -0.168 0.000 0.767 90 P CB 0.480 32.147 31.700 -0.054 0.000 0.820 91 L N 1.651 122.833 121.223 -0.067 0.000 2.354 91 L HA 0.450 4.790 4.340 0.000 0.000 0.264 91 L C 0.104 176.966 176.870 -0.014 0.000 1.008 91 L CA -0.878 53.931 54.840 -0.051 0.000 0.819 91 L CB 2.086 44.102 42.059 -0.072 0.000 1.339 91 L HN 0.285 nan 8.230 nan 0.000 0.420 92 D N 0.502 120.898 120.400 -0.007 0.000 2.280 92 D HA 0.075 4.715 4.640 0.000 0.000 0.243 92 D C 1.160 177.461 176.300 0.001 0.000 1.129 92 D CA -0.126 53.874 54.000 0.000 0.000 0.848 92 D CB 2.026 42.828 40.800 0.003 0.000 1.107 92 D HN 0.740 nan 8.370 nan 0.000 0.471 93 T N 0.521 115.077 114.554 0.003 0.000 2.802 93 T HA -0.241 4.109 4.350 0.000 0.000 0.269 93 T C 1.775 176.478 174.700 0.005 0.000 1.062 93 T CA 1.655 63.757 62.100 0.004 0.000 1.133 93 T CB -0.133 68.738 68.868 0.005 0.000 0.852 93 T HN 0.261 nan 8.240 nan 0.000 0.485 94 S N 1.663 117.366 115.700 0.005 0.000 2.469 94 S HA -0.050 4.420 4.470 0.000 0.000 0.238 94 S C 1.441 176.046 174.600 0.009 0.000 0.998 94 S CA 0.722 58.926 58.200 0.006 0.000 0.957 94 S CB -0.608 62.595 63.200 0.006 0.000 0.764 94 S HN 0.621 nan 8.310 nan 0.000 0.514 95 N N 0.700 119.406 118.700 0.010 0.000 2.251 95 N HA 0.246 4.986 4.740 0.000 0.000 0.217 95 N C -0.699 174.820 175.510 0.016 0.000 1.124 95 N CA 0.073 53.132 53.050 0.015 0.000 0.843 95 N CB 1.133 39.632 38.487 0.020 0.000 1.024 95 N HN 0.189 nan 8.380 nan 0.000 0.501 96 V N 0.522 120.442 119.914 0.011 0.000 2.960 96 V HA 0.471 4.591 4.120 0.000 0.000 0.315 96 V C -0.253 175.848 176.094 0.010 0.000 1.087 96 V CA -0.929 61.377 62.300 0.010 0.000 0.982 96 V CB 3.322 35.147 31.823 0.004 0.000 1.039 96 V HN 0.046 nan 8.190 nan 0.000 0.437 97 R N 2.266 122.773 120.500 0.012 0.000 2.575 97 R HA 0.653 4.993 4.340 0.000 0.000 0.293 97 R C -1.904 174.403 176.300 0.011 0.000 0.983 97 R CA -0.450 55.657 56.100 0.012 0.000 0.887 97 R CB 2.062 32.371 30.300 0.015 0.000 1.184 97 R HN 0.498 nan 8.270 nan 0.000 0.445 98 V N 4.174 124.094 119.914 0.009 0.000 2.488 98 V HA 0.122 4.242 4.120 0.000 0.000 0.277 98 V C 1.321 177.424 176.094 0.015 0.000 1.046 98 V CA 0.213 62.517 62.300 0.007 0.000 0.986 98 V CB 1.199 33.020 31.823 -0.002 0.000 0.989 98 V HN 1.031 nan 8.190 nan 0.000 0.475 99 T N -0.736 113.828 114.554 0.016 0.000 2.971 99 T HA 0.184 4.534 4.350 0.000 0.000 0.252 99 T C 0.260 174.976 174.700 0.027 0.000 1.022 99 T CA 0.026 62.140 62.100 0.023 0.000 0.980 99 T CB 0.439 69.320 68.868 0.021 0.000 1.044 99 T HN 0.601 nan 8.240 nan 0.000 0.501 100 D N 0.222 120.634 120.400 0.021 0.000 2.859 100 D HA 0.454 5.094 4.640 0.000 0.000 0.223 100 D C -1.388 174.918 176.300 0.009 0.000 1.218 100 D CA -0.517 53.496 54.000 0.023 0.000 0.850 100 D CB 2.416 43.228 40.800 0.020 0.000 1.656 100 D HN 0.189 nan 8.370 nan 0.000 0.484 101 L N 1.892 123.120 121.223 0.008 0.000 2.334 101 L HA 0.365 4.705 4.340 0.000 0.000 0.273 101 L C 0.039 176.900 176.870 -0.015 0.000 1.013 101 L CA -0.907 53.920 54.840 -0.021 0.000 0.816 101 L CB 1.887 43.905 42.059 -0.068 0.000 1.278 101 L HN 0.306 nan 8.230 nan 0.000 0.431 102 D N 3.324 123.709 120.400 -0.025 0.000 2.396 102 D HA 0.250 4.890 4.640 0.000 0.000 0.225 102 D C -0.132 176.150 176.300 -0.029 0.000 1.121 102 D CA -0.129 53.861 54.000 -0.018 0.000 0.853 102 D CB 1.156 41.946 40.800 -0.016 0.000 1.043 102 D HN 0.401 nan 8.370 nan 0.000 0.500 103 L N 3.547 124.759 121.223 -0.018 0.000 3.062 103 L HA 0.232 4.572 4.340 0.000 0.000 0.255 103 L C 1.492 178.356 176.870 -0.010 0.000 1.274 103 L CA -0.191 54.635 54.840 -0.022 0.000 1.047 103 L CB 0.223 42.277 42.059 -0.007 0.000 1.402 103 L HN 0.316 nan 8.230 nan 0.000 0.550 104 E N 0.163 120.357 120.200 -0.010 0.000 2.463 104 E HA -0.136 4.214 4.350 0.000 0.000 0.201 104 E C 0.344 176.938 176.600 -0.009 0.000 1.045 104 E CA 0.473 56.869 56.400 -0.006 0.000 0.872 104 E CB 0.190 29.886 29.700 -0.006 0.000 0.797 104 E HN 0.317 nan 8.360 nan 0.000 0.538 105 D N 0.563 120.953 120.400 -0.016 0.000 2.317 105 D HA 0.030 4.670 4.640 0.000 0.000 0.234 105 D C 0.473 176.763 176.300 -0.016 0.000 1.112 105 D CA -0.063 53.926 54.000 -0.019 0.000 0.840 105 D CB 1.000 41.782 40.800 -0.029 0.000 1.078 105 D HN -0.042 nan 8.370 nan 0.000 0.486 106 E N 2.630 122.824 120.200 -0.010 0.000 2.070 106 E HA -0.226 4.124 4.350 0.000 0.000 0.197 106 E C 1.470 178.063 176.600 -0.010 0.000 1.004 106 E CA 1.280 57.677 56.400 -0.005 0.000 0.805 106 E CB 0.268 29.966 29.700 -0.003 0.000 0.744 106 E HN 0.500 nan 8.360 nan 0.000 0.451 107 K N 0.559 120.949 120.400 -0.017 0.000 2.026 107 K HA -0.161 4.159 4.320 0.000 0.000 0.208 107 K C 2.323 178.902 176.600 -0.035 0.000 1.048 107 K CA 1.022 57.295 56.287 -0.024 0.000 0.929 107 K CB -0.172 32.311 32.500 -0.028 0.000 0.713 107 K HN 0.014 nan 8.250 nan 0.000 0.439 108 R N 1.583 122.056 120.500 -0.045 0.000 2.070 108 R HA -0.187 4.153 4.340 0.000 0.000 0.233 108 R C 2.299 178.557 176.300 -0.070 0.000 1.137 108 R CA 1.842 57.902 56.100 -0.066 0.000 0.945 108 R CB -0.139 30.116 30.300 -0.074 0.000 0.845 108 R HN 0.251 nan 8.270 nan 0.000 0.430 109 E N -0.139 120.030 120.200 -0.051 0.000 2.097 109 E HA -0.235 4.115 4.350 0.000 0.000 0.196 109 E C 1.734 178.338 176.600 0.007 0.000 1.000 109 E CA 1.388 57.770 56.400 -0.029 0.000 0.804 109 E CB -0.126 29.582 29.700 0.012 0.000 0.740 109 E HN 0.476 nan 8.360 nan 0.000 0.454 110 A N 1.257 124.079 122.820 0.003 0.000 1.865 110 A HA -0.207 4.113 4.320 0.000 0.000 0.217 110 A C 2.220 179.810 177.584 0.011 0.000 1.191 110 A CA 1.694 53.739 52.037 0.014 0.000 0.623 110 A CB -0.556 18.446 19.000 0.003 0.000 0.826 110 A HN 0.207 nan 8.150 nan 0.000 0.444 111 R N -0.894 119.598 120.500 -0.013 0.000 2.073 111 R HA -0.058 4.282 4.340 0.000 0.000 0.234 111 R C 2.187 178.480 176.300 -0.012 0.000 1.134 111 R CA 1.432 57.521 56.100 -0.018 0.000 0.952 111 R CB -0.518 29.757 30.300 -0.041 0.000 0.850 111 R HN 0.537 nan 8.270 nan 0.000 0.433 112 L N 0.583 121.779 121.223 -0.046 0.000 1.989 112 L HA -0.254 4.086 4.340 0.000 0.000 0.211 112 L C 2.261 179.215 176.870 0.140 0.000 1.071 112 L CA 1.665 56.461 54.840 -0.073 0.000 0.749 112 L CB -0.264 41.572 42.059 -0.372 0.000 0.890 112 L HN 0.278 nan 8.230 nan 0.000 0.431 113 E N -0.426 119.891 120.200 0.195 0.000 2.047 113 E HA -0.118 4.232 4.350 0.000 0.000 0.191 113 E C 1.116 177.782 176.600 0.110 0.000 0.987 113 E CA 0.782 57.311 56.400 0.215 0.000 0.799 113 E CB -0.013 29.784 29.700 0.162 0.000 0.752 113 E HN 0.494 nan 8.360 nan 0.000 0.449 114 S N 0.989 116.730 115.700 0.068 0.000 2.549 114 S HA -0.134 4.336 4.470 0.000 0.000 0.278 114 S C 0.794 175.419 174.600 0.043 0.000 1.344 114 S CA 0.429 58.654 58.200 0.042 0.000 1.025 114 S CB 0.737 63.953 63.200 0.026 0.000 0.851 114 S HN 0.389 nan 8.310 nan 0.000 0.530 115 E N -0.439 119.779 120.200 0.030 0.000 2.498 115 E HA 0.171 4.521 4.350 0.000 0.000 0.203 115 E C -0.125 176.487 176.600 0.020 0.000 1.013 115 E CA -0.213 56.203 56.400 0.027 0.000 0.927 115 E CB 0.114 29.827 29.700 0.021 0.000 1.012 115 E HN 0.652 nan 8.360 nan 0.000 0.482 116 D N 0.442 120.853 120.400 0.017 0.000 2.433 116 D HA 0.117 4.757 4.640 0.000 0.000 0.211 116 D C -0.403 175.904 176.300 0.010 0.000 1.114 116 D CA 0.228 54.235 54.000 0.012 0.000 0.837 116 D CB 0.655 41.461 40.800 0.010 0.000 0.984 116 D HN 0.141 nan 8.370 nan 0.000 0.505 117 D N 0.146 120.553 120.400 0.011 0.000 2.602 117 D HA 0.221 4.861 4.640 0.000 0.000 0.236 117 D C -1.050 175.252 176.300 0.004 0.000 1.209 117 D CA -0.332 53.671 54.000 0.005 0.000 0.831 117 D CB 2.490 43.291 40.800 0.001 0.000 1.478 117 D HN -0.090 nan 8.370 nan 0.000 0.438 118 S N 0.224 115.921 115.700 -0.005 0.000 2.536 118 S HA 0.917 5.387 4.470 0.000 0.000 0.298 118 S C -0.438 174.143 174.600 -0.032 0.000 1.083 118 S CA -0.727 57.466 58.200 -0.012 0.000 0.995 118 S CB 2.010 65.207 63.200 -0.006 0.000 1.058 118 S HN 0.584 nan 8.310 nan 0.000 0.488 119 A N 0.000 122.789 122.820 -0.052 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.992 52.037 -0.075 0.000 0.836 119 A CB 0.000 18.939 19.000 -0.102 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486