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 1pp8_1_P DATA FIRST_RESID 1 DATA SEQUENCE MDSNDLEASF TSRLPPEIVA ALKRKSSRDP NSRFPRKLHM LLTYLASNPQ DATA SEQUENCE LEEEIGLSWI SDTEFKMKKK NVALVMGIKL NTLNVNLRDL AFEQLQHDKG DATA SEQUENCE GWTQWKRSGF TRNSVFED 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 D N 1.973 122.385 120.400 0.021 0.000 2.279 2 D HA 0.401 5.042 4.640 0.000 0.000 0.285 2 D C 0.332 176.658 176.300 0.043 0.000 1.167 2 D CA 0.614 54.630 54.000 0.027 0.000 1.064 2 D CB -0.328 40.484 40.800 0.021 0.000 1.108 2 D HN 0.562 nan 8.370 nan 0.000 0.428 3 S N -0.824 114.899 115.700 0.039 0.000 2.460 3 S HA -0.013 4.457 4.470 0.000 0.000 0.226 3 S C 1.679 176.313 174.600 0.055 0.000 1.057 3 S CA 0.458 58.686 58.200 0.047 0.000 0.948 3 S CB -0.376 62.840 63.200 0.028 0.000 0.822 3 S HN 0.471 nan 8.310 nan 0.000 0.512 4 N N 2.099 120.823 118.700 0.040 0.000 2.051 4 N HA -0.112 4.628 4.740 0.000 0.000 0.192 4 N C 0.737 176.277 175.510 0.050 0.000 1.049 4 N CA 1.638 54.712 53.050 0.039 0.000 0.845 4 N CB -0.376 38.127 38.487 0.025 0.000 1.031 4 N HN 0.027 nan 8.380 nan 0.000 0.425 5 D N -0.274 120.148 120.400 0.037 0.000 2.393 5 D HA -0.130 4.510 4.640 0.000 0.000 0.220 5 D C 1.531 177.858 176.300 0.043 0.000 0.974 5 D CA 0.291 54.307 54.000 0.028 0.000 0.931 5 D CB -0.140 40.667 40.800 0.011 0.000 0.889 5 D HN 0.287 nan 8.370 nan 0.000 0.512 6 L N 0.248 121.527 121.223 0.094 0.000 2.102 6 L HA 0.021 4.362 4.340 0.000 0.000 0.202 6 L C 2.054 179.152 176.870 0.379 0.000 1.076 6 L CA 1.415 56.374 54.840 0.198 0.000 0.761 6 L CB -0.267 41.947 42.059 0.257 0.000 0.921 6 L HN -0.116 nan 8.230 nan 0.000 0.444 7 E N -0.432 119.917 120.200 0.248 0.000 2.012 7 E HA -0.273 4.077 4.350 0.000 0.000 0.197 7 E C 2.063 178.789 176.600 0.209 0.000 1.007 7 E CA 1.354 57.883 56.400 0.216 0.000 0.816 7 E CB -0.250 29.501 29.700 0.086 0.000 0.762 7 E HN 0.546 nan 8.360 nan 0.000 0.451 8 A N 0.900 123.787 122.820 0.112 0.000 1.877 8 A HA -0.384 3.937 4.320 0.000 0.000 0.218 8 A C 2.351 179.973 177.584 0.063 0.000 1.301 8 A CA 3.260 55.338 52.037 0.067 0.000 0.699 8 A CB -1.682 17.340 19.000 0.036 0.000 0.844 8 A HN 0.460 nan 8.150 nan 0.000 0.464 9 S N -1.165 114.540 115.700 0.008 0.000 2.409 9 S HA -0.258 4.212 4.470 0.000 0.000 0.237 9 S C 1.678 176.216 174.600 -0.104 0.000 1.060 9 S CA 2.290 60.436 58.200 -0.090 0.000 1.052 9 S CB -0.731 62.341 63.200 -0.213 0.000 0.871 9 S HN 0.441 nan 8.310 nan 0.000 0.465 10 F N 1.895 121.845 119.950 -0.001 0.000 2.009 10 F HA -0.009 4.519 4.527 0.000 0.000 0.293 10 F C 3.131 178.932 175.800 0.002 0.000 1.156 10 F CA 1.814 59.815 58.000 0.002 0.000 1.168 10 F CB -1.569 37.427 39.000 -0.007 0.000 0.981 10 F HN 0.405 nan 8.300 nan 0.000 0.475 11 T N -1.763 112.923 114.554 0.219 0.000 2.564 11 T HA -0.318 4.032 4.350 0.000 0.000 0.264 11 T C 2.136 176.875 174.700 0.065 0.000 1.100 11 T CA 2.359 64.520 62.100 0.102 0.000 1.171 11 T CB -1.280 67.626 68.868 0.064 0.000 0.863 11 T HN 0.191 nan 8.240 nan 0.000 0.430 12 S N 1.213 116.943 115.700 0.049 0.000 2.407 12 S HA -0.114 4.356 4.470 0.000 0.000 0.235 12 S C 2.109 176.721 174.600 0.020 0.000 1.036 12 S CA 1.431 59.644 58.200 0.022 0.000 1.013 12 S CB -0.419 62.786 63.200 0.007 0.000 0.820 12 S HN 0.566 nan 8.310 nan 0.000 0.476 13 R N -0.095 120.423 120.500 0.031 0.000 2.300 13 R HA 0.174 4.514 4.340 0.000 0.000 0.199 13 R C -0.328 176.016 176.300 0.073 0.000 0.920 13 R CA 0.047 56.169 56.100 0.036 0.000 1.046 13 R CB 0.050 30.357 30.300 0.011 0.000 0.984 13 R HN 0.240 nan 8.270 nan 0.000 0.493 14 L N 1.477 122.740 121.223 0.067 0.000 2.421 14 L HA 0.339 4.679 4.340 0.000 0.000 0.263 14 L C -2.030 174.803 176.870 -0.061 0.000 1.122 14 L CA -2.499 52.354 54.840 0.022 0.000 0.804 14 L CB 0.190 42.239 42.059 -0.016 0.000 1.150 14 L HN -0.224 nan 8.230 nan 0.000 0.457 15 P HA 0.158 nan 4.420 nan 0.000 0.271 15 P C -1.888 175.339 177.300 -0.122 0.000 1.216 15 P CA -1.003 62.011 63.100 -0.144 0.000 0.776 15 P CB 0.078 31.637 31.700 -0.235 0.000 0.881 16 P HA -0.288 nan 4.420 nan 0.000 0.219 16 P C 1.024 178.285 177.300 -0.065 0.000 1.158 16 P CA 1.724 64.791 63.100 -0.055 0.000 0.895 16 P CB 0.041 31.717 31.700 -0.040 0.000 0.792 17 E N -0.325 119.828 120.200 -0.079 0.000 2.002 17 E HA -0.194 4.156 4.350 0.000 0.000 0.205 17 E C 2.037 178.584 176.600 -0.088 0.000 1.020 17 E CA 1.244 57.598 56.400 -0.077 0.000 0.856 17 E CB -1.434 28.214 29.700 -0.087 0.000 0.788 17 E HN 0.160 nan 8.360 nan 0.000 0.477 18 I N 0.592 121.082 120.570 -0.133 0.000 2.161 18 I HA -0.386 3.784 4.170 0.000 0.000 0.246 18 I C 2.218 178.279 176.117 -0.092 0.000 1.048 18 I CA 1.394 62.612 61.300 -0.137 0.000 1.314 18 I CB -0.547 37.316 38.000 -0.229 0.000 1.014 18 I HN 0.022 nan 8.210 nan 0.000 0.418 19 V N 0.763 120.628 119.914 -0.081 0.000 2.282 19 V HA -0.371 3.749 4.120 0.000 0.000 0.249 19 V C 2.617 178.686 176.094 -0.041 0.000 1.057 19 V CA 2.151 64.422 62.300 -0.049 0.000 1.032 19 V CB -1.471 30.330 31.823 -0.035 0.000 0.645 19 V HN 0.571 nan 8.190 nan 0.000 0.447 20 A N 0.387 123.182 122.820 -0.042 0.000 1.828 20 A HA -0.100 4.220 4.320 0.000 0.000 0.215 20 A C 2.531 180.096 177.584 -0.032 0.000 1.203 20 A CA 2.506 54.523 52.037 -0.032 0.000 0.614 20 A CB -1.330 17.651 19.000 -0.032 0.000 0.844 20 A HN 0.676 nan 8.150 nan 0.000 0.445 21 A N -0.347 122.449 122.820 -0.040 0.000 1.954 21 A HA -0.247 4.074 4.320 0.000 0.000 0.222 21 A C 2.153 179.717 177.584 -0.033 0.000 1.199 21 A CA 2.059 54.074 52.037 -0.036 0.000 0.657 21 A CB -0.912 18.061 19.000 -0.045 0.000 0.823 21 A HN 0.544 nan 8.150 nan 0.000 0.463 22 L N -1.458 119.740 121.223 -0.041 0.000 2.275 22 L HA -0.115 4.226 4.340 0.000 0.000 0.215 22 L C 2.532 179.389 176.870 -0.021 0.000 1.119 22 L CA 1.681 56.497 54.840 -0.038 0.000 0.790 22 L CB -0.343 41.685 42.059 -0.051 0.000 0.919 22 L HN 0.504 nan 8.230 nan 0.000 0.443 23 K N -0.279 120.110 120.400 -0.019 0.000 2.365 23 K HA -0.031 4.290 4.320 0.000 0.000 0.197 23 K C 1.298 177.895 176.600 -0.005 0.000 1.042 23 K CA -0.082 56.198 56.287 -0.010 0.000 0.987 23 K CB 0.369 32.862 32.500 -0.011 0.000 0.779 23 K HN 0.017 nan 8.250 nan 0.000 0.484 24 R N 1.684 122.181 120.500 -0.006 0.000 3.016 24 R HA 0.002 4.342 4.340 0.000 0.000 0.285 24 R C 0.144 176.448 176.300 0.007 0.000 1.041 24 R CA 0.652 56.751 56.100 -0.001 0.000 1.196 24 R CB 0.388 30.686 30.300 -0.003 0.000 1.160 24 R HN 0.157 nan 8.270 nan 0.000 0.530 25 K N -1.036 119.369 120.400 0.009 0.000 2.331 25 K HA 0.195 4.515 4.320 0.000 0.000 0.238 25 K C -0.600 176.012 176.600 0.019 0.000 1.058 25 K CA -0.471 55.825 56.287 0.015 0.000 0.871 25 K CB 1.524 34.030 32.500 0.010 0.000 1.292 25 K HN 0.332 nan 8.250 nan 0.000 0.470 26 S N 1.264 116.978 115.700 0.023 0.000 2.671 26 S HA 0.016 4.487 4.470 0.000 0.000 0.331 26 S C -0.303 174.305 174.600 0.014 0.000 1.182 26 S CA -0.023 58.191 58.200 0.024 0.000 1.276 26 S CB -0.884 62.328 63.200 0.021 0.000 1.360 26 S HN 0.525 nan 8.310 nan 0.000 0.563 27 S N 4.267 119.975 115.700 0.012 0.000 2.798 27 S HA 0.517 4.987 4.470 0.000 0.000 0.312 27 S C 1.563 176.165 174.600 0.002 0.000 1.122 27 S CA -0.998 57.205 58.200 0.005 0.000 0.949 27 S CB 0.868 64.070 63.200 0.003 0.000 1.235 27 S HN 0.654 nan 8.310 nan 0.000 0.552 28 R N 1.294 121.793 120.500 -0.002 0.000 2.103 28 R HA -0.129 4.211 4.340 0.000 0.000 0.234 28 R C 0.279 176.574 176.300 -0.008 0.000 1.132 28 R CA 1.822 57.919 56.100 -0.006 0.000 0.925 28 R CB -2.326 27.969 30.300 -0.008 0.000 0.842 28 R HN 0.796 nan 8.270 nan 0.000 0.430 29 D N 2.654 123.050 120.400 -0.008 0.000 2.520 29 D HA 0.002 4.642 4.640 0.000 0.000 0.243 29 D C -1.690 174.605 176.300 -0.007 0.000 1.160 29 D CA -1.039 52.955 54.000 -0.010 0.000 0.877 29 D CB 1.128 41.922 40.800 -0.009 0.000 1.150 29 D HN -0.012 nan 8.370 nan 0.000 0.494 30 P HA -0.166 nan 4.420 nan 0.000 0.218 30 P C -0.126 177.174 177.300 0.001 0.000 1.146 30 P CA 1.150 64.244 63.100 -0.010 0.000 0.820 30 P CB -0.023 31.660 31.700 -0.028 0.000 0.778 31 N N -0.991 117.705 118.700 -0.006 0.000 2.542 31 N HA 0.024 4.764 4.740 0.000 0.000 0.234 31 N C 0.302 175.814 175.510 0.004 0.000 1.257 31 N CA 0.264 53.312 53.050 -0.004 0.000 0.883 31 N CB -0.177 38.303 38.487 -0.012 0.000 1.197 31 N HN 0.242 nan 8.380 nan 0.000 0.488 32 S N -0.945 114.765 115.700 0.016 0.000 2.911 32 S HA 0.182 4.652 4.470 0.000 0.000 0.261 32 S C 0.182 174.812 174.600 0.050 0.000 1.021 32 S CA -0.663 57.550 58.200 0.023 0.000 1.222 32 S CB 0.492 63.701 63.200 0.015 0.000 1.171 32 S HN 0.136 nan 8.310 nan 0.000 0.669 33 R N 0.945 121.483 120.500 0.064 0.000 2.229 33 R HA 0.485 4.825 4.340 0.000 0.000 0.332 33 R C 0.392 176.809 176.300 0.194 0.000 0.989 33 R CA -0.720 55.448 56.100 0.114 0.000 0.842 33 R CB 0.528 30.879 30.300 0.085 0.000 1.119 33 R HN 0.163 nan 8.270 nan 0.000 0.456 34 F N 5.960 125.942 119.950 0.053 0.000 2.442 34 F HA -0.403 4.124 4.527 0.000 0.000 0.279 34 F C -0.824 175.068 175.800 0.153 0.000 1.191 34 F CA 2.658 60.706 58.000 0.080 0.000 1.443 34 F CB -1.041 38.012 39.000 0.088 0.000 0.833 34 F HN 0.468 nan 8.300 nan 0.000 0.539 35 P HA -0.306 nan 4.420 nan 0.000 0.227 35 P C 1.544 179.041 177.300 0.329 0.000 1.141 35 P CA 3.289 66.683 63.100 0.489 0.000 0.964 35 P CB -0.232 31.702 31.700 0.390 0.000 0.784 36 R N -0.984 119.615 120.500 0.165 0.000 2.093 36 R HA -0.046 4.294 4.340 0.000 0.000 0.224 36 R C 2.302 178.625 176.300 0.038 0.000 1.101 36 R CA 1.218 57.363 56.100 0.075 0.000 0.979 36 R CB -0.292 30.015 30.300 0.012 0.000 0.877 36 R HN 0.017 nan 8.270 nan 0.000 0.441 37 K N 0.551 120.947 120.400 -0.007 0.000 2.074 37 K HA -0.191 4.130 4.320 0.000 0.000 0.209 37 K C 1.989 178.500 176.600 -0.148 0.000 1.048 37 K CA 1.558 57.801 56.287 -0.074 0.000 0.926 37 K CB -0.141 32.303 32.500 -0.095 0.000 0.713 37 K HN 0.171 nan 8.250 nan 0.000 0.444 38 L N -0.149 120.919 121.223 -0.259 0.000 2.049 38 L HA -0.168 4.172 4.340 0.000 0.000 0.203 38 L C 2.571 179.367 176.870 -0.125 0.000 1.074 38 L CA 1.449 56.082 54.840 -0.345 0.000 0.749 38 L CB -0.535 41.105 42.059 -0.699 0.000 0.907 38 L HN 0.425 nan 8.230 nan 0.000 0.439 39 H N 0.468 119.537 119.070 -0.002 0.000 2.431 39 H HA -0.293 4.263 4.556 0.000 0.000 0.297 39 H C 2.070 177.342 175.328 -0.095 0.000 1.115 39 H CA 2.409 58.432 56.048 -0.042 0.000 1.277 39 H CB -0.168 29.494 29.762 -0.167 0.000 1.372 39 H HN 0.519 nan 8.280 nan 0.000 0.516 40 M N -0.230 119.441 119.600 0.119 0.000 2.084 40 M HA -0.203 4.278 4.480 0.000 0.000 0.259 40 M C 2.134 178.426 176.300 -0.014 0.000 1.072 40 M CA 1.650 56.994 55.300 0.074 0.000 1.107 40 M CB -0.324 32.289 32.600 0.021 0.000 1.299 40 M HN 0.255 nan 8.290 nan 0.000 0.413 41 L N 0.947 122.127 121.223 -0.072 0.000 1.997 41 L HA -0.285 4.055 4.340 0.000 0.000 0.227 41 L C 2.480 179.283 176.870 -0.113 0.000 1.087 41 L CA 2.133 56.930 54.840 -0.072 0.000 0.797 41 L CB -1.545 40.417 42.059 -0.161 0.000 0.902 41 L HN 0.567 nan 8.230 nan 0.000 0.441 42 L N -1.229 119.823 121.223 -0.285 0.000 1.951 42 L HA -0.351 3.990 4.340 0.000 0.000 0.222 42 L C 2.354 179.035 176.870 -0.315 0.000 1.078 42 L CA 2.449 57.019 54.840 -0.451 0.000 0.778 42 L CB -0.665 40.907 42.059 -0.811 0.000 0.893 42 L HN 0.314 nan 8.230 nan 0.000 0.436 43 T N -1.425 112.958 114.554 -0.285 0.000 2.802 43 T HA -0.304 4.046 4.350 0.000 0.000 0.269 43 T C 1.342 176.063 174.700 0.034 0.000 1.062 43 T CA 1.961 64.011 62.100 -0.083 0.000 1.133 43 T CB -0.433 68.427 68.868 -0.015 0.000 0.852 43 T HN 0.548 nan 8.240 nan 0.000 0.485 44 Y N 1.144 121.399 120.300 -0.074 0.000 2.138 44 Y HA -0.006 4.545 4.550 0.000 0.000 0.286 44 Y C 2.045 177.925 175.900 -0.033 0.000 1.115 44 Y CA 0.925 59.002 58.100 -0.038 0.000 1.105 44 Y CB -0.315 38.123 38.460 -0.038 0.000 1.004 44 Y HN 0.031 nan 8.280 nan 0.000 0.494 45 L N 0.969 122.022 121.223 -0.283 0.000 2.197 45 L HA -0.295 4.046 4.340 0.000 0.000 0.215 45 L C 2.644 179.367 176.870 -0.246 0.000 1.095 45 L CA 1.197 55.834 54.840 -0.338 0.000 0.764 45 L CB -0.944 41.026 42.059 -0.150 0.000 0.897 45 L HN 0.420 nan 8.230 nan 0.000 0.436 46 A N -0.484 122.240 122.820 -0.161 0.000 2.234 46 A HA -0.152 4.168 4.320 0.000 0.000 0.216 46 A C 2.284 179.816 177.584 -0.087 0.000 1.167 46 A CA 1.748 53.744 52.037 -0.069 0.000 0.698 46 A CB -0.448 18.566 19.000 0.024 0.000 0.779 46 A HN 0.547 nan 8.150 nan 0.000 0.475 47 S N -2.218 113.368 115.700 -0.190 0.000 2.603 47 S HA 0.152 4.622 4.470 0.000 0.000 0.232 47 S C 0.239 174.717 174.600 -0.204 0.000 1.016 47 S CA -0.004 58.107 58.200 -0.149 0.000 0.976 47 S CB -0.474 62.668 63.200 -0.097 0.000 0.921 47 S HN 0.603 nan 8.310 nan 0.000 0.516 48 N N 1.567 120.077 118.700 -0.316 0.000 2.813 48 N HA 0.326 5.066 4.740 0.000 0.000 0.282 48 N C -2.464 172.954 175.510 -0.153 0.000 1.748 48 N CA -1.894 51.007 53.050 -0.249 0.000 0.860 48 N CB 1.132 39.402 38.487 -0.361 0.000 1.204 48 N HN -0.063 nan 8.380 nan 0.000 0.490 49 P HA -0.318 nan 4.420 nan 0.000 0.216 49 P C 1.419 178.703 177.300 -0.026 0.000 1.167 49 P CA 1.495 64.570 63.100 -0.041 0.000 0.933 49 P CB 0.176 31.861 31.700 -0.024 0.000 0.793 50 Q N -0.219 119.566 119.800 -0.025 0.000 1.991 50 Q HA -0.236 4.104 4.340 0.000 0.000 0.213 50 Q C 2.037 178.034 176.000 -0.005 0.000 1.022 50 Q CA 2.092 57.888 55.803 -0.011 0.000 0.877 50 Q CB -1.645 27.084 28.738 -0.014 0.000 0.970 50 Q HN 0.118 nan 8.270 nan 0.000 0.414 51 L N 0.330 121.542 121.223 -0.019 0.000 2.051 51 L HA -0.224 4.116 4.340 0.000 0.000 0.214 51 L C 2.399 179.295 176.870 0.044 0.000 1.076 51 L CA 2.478 57.324 54.840 0.010 0.000 0.758 51 L CB -1.041 41.027 42.059 0.016 0.000 0.890 51 L HN 0.533 nan 8.230 nan 0.000 0.433 52 E N 0.628 120.833 120.200 0.009 0.000 2.045 52 E HA -0.338 4.012 4.350 0.000 0.000 0.212 52 E C 1.883 178.541 176.600 0.097 0.000 1.039 52 E CA 2.146 58.568 56.400 0.037 0.000 0.860 52 E CB -0.459 29.251 29.700 0.017 0.000 0.776 52 E HN 0.565 nan 8.360 nan 0.000 0.467 53 E N 0.217 120.473 120.200 0.092 0.000 2.172 53 E HA -0.282 4.068 4.350 0.000 0.000 0.213 53 E C 1.772 178.456 176.600 0.140 0.000 1.051 53 E CA 2.168 58.641 56.400 0.122 0.000 0.860 53 E CB -0.177 29.569 29.700 0.076 0.000 0.755 53 E HN 0.424 nan 8.360 nan 0.000 0.462 54 E N -0.650 119.619 120.200 0.115 0.000 2.358 54 E HA -0.052 4.298 4.350 0.000 0.000 0.195 54 E C 1.990 178.744 176.600 0.258 0.000 1.010 54 E CA 0.789 57.270 56.400 0.134 0.000 0.856 54 E CB 0.165 29.878 29.700 0.022 0.000 0.795 54 E HN 0.504 nan 8.360 nan 0.000 0.504 55 I N -0.746 119.970 120.570 0.244 0.000 3.136 55 I HA 0.199 4.369 4.170 0.000 0.000 0.262 55 I C 0.927 177.026 176.117 -0.029 0.000 1.132 55 I CA 0.270 61.667 61.300 0.162 0.000 1.450 55 I CB 0.125 38.179 38.000 0.090 0.000 1.315 55 I HN -0.004 nan 8.210 nan 0.000 0.460 56 G N 3.480 112.292 108.800 0.021 0.000 3.313 56 G HA2 -0.133 3.827 3.960 0.000 0.000 0.563 56 G HA3 -0.133 3.827 3.960 0.000 0.000 0.563 56 G C -0.794 174.017 174.900 -0.147 0.000 1.037 56 G CA -0.290 44.803 45.100 -0.012 0.000 0.848 56 G HN 0.405 nan 8.290 nan 0.000 0.416 57 L N 1.802 123.034 121.223 0.016 0.000 3.096 57 L HA 0.553 4.893 4.340 0.000 0.000 0.242 57 L C -0.211 176.629 176.870 -0.049 0.000 0.957 57 L CA 0.189 54.999 54.840 -0.051 0.000 1.141 57 L CB 0.686 42.642 42.059 -0.172 0.000 1.584 57 L HN 1.471 nan 8.230 nan 0.000 0.570 58 S N 0.981 116.719 115.700 0.063 0.000 2.656 58 S HA 0.621 5.091 4.470 0.000 0.000 0.273 58 S C -1.247 173.406 174.600 0.087 0.000 1.168 58 S CA -0.899 57.288 58.200 -0.022 0.000 0.817 58 S CB 1.108 64.365 63.200 0.095 0.000 1.146 58 S HN 0.539 nan 8.310 nan 0.000 0.475 59 W N 0.333 121.724 121.300 0.152 0.000 2.202 59 W HA 0.503 5.163 4.660 0.000 0.000 0.332 59 W C 0.823 177.442 176.519 0.166 0.000 1.263 59 W CA -0.405 57.055 57.345 0.192 0.000 1.223 59 W CB 0.447 29.974 29.460 0.111 0.000 1.128 59 W HN 0.542 nan 8.180 nan 0.000 0.573 60 I N 1.180 122.034 120.570 0.473 0.000 3.196 60 I HA -0.003 4.167 4.170 0.000 0.000 0.248 60 I C 1.266 177.513 176.117 0.217 0.000 1.105 60 I CA 0.834 62.297 61.300 0.271 0.000 1.482 60 I CB -0.352 37.783 38.000 0.224 0.000 1.400 60 I HN 0.355 nan 8.210 nan 0.000 0.464 61 S N -0.639 115.201 115.700 0.233 0.000 2.718 61 S HA 0.115 4.586 4.470 0.000 0.000 0.292 61 S C 0.785 175.430 174.600 0.074 0.000 1.125 61 S CA -0.221 58.057 58.200 0.130 0.000 1.013 61 S CB 0.561 63.832 63.200 0.118 0.000 1.192 61 S HN 0.392 nan 8.310 nan 0.000 0.535 62 D N -0.543 119.832 120.400 -0.042 0.000 2.349 62 D HA 0.005 4.645 4.640 0.000 0.000 0.215 62 D C 1.170 177.310 176.300 -0.268 0.000 1.016 62 D CA 1.343 55.203 54.000 -0.234 0.000 0.870 62 D CB 0.108 40.805 40.800 -0.172 0.000 0.917 62 D HN 0.598 nan 8.370 nan 0.000 0.524 63 T N -3.482 111.060 114.554 -0.020 0.000 3.087 63 T HA 0.264 4.614 4.350 0.000 0.000 0.283 63 T C 0.358 175.279 174.700 0.368 0.000 0.956 63 T CA -0.470 61.699 62.100 0.114 0.000 0.894 63 T CB 0.746 69.675 68.868 0.102 0.000 1.160 63 T HN -0.065 nan 8.240 nan 0.000 0.532 64 E N 0.723 121.168 120.200 0.408 0.000 2.299 64 E HA 0.697 5.047 4.350 0.000 0.000 0.265 64 E C -1.320 175.718 176.600 0.730 0.000 0.911 64 E CA -1.261 55.415 56.400 0.459 0.000 0.789 64 E CB 2.190 32.033 29.700 0.240 0.000 1.246 64 E HN 0.482 nan 8.360 nan 0.000 0.427 65 F N -0.982 119.229 119.950 0.435 0.000 2.693 65 F HA 0.576 5.103 4.527 0.000 0.000 0.309 65 F C -1.631 174.318 175.800 0.248 0.000 1.129 65 F CA -1.218 56.969 58.000 0.312 0.000 0.948 65 F CB 1.170 40.201 39.000 0.052 0.000 1.315 65 F HN 0.276 nan 8.300 nan 0.000 0.447 66 K N 2.109 122.785 120.400 0.461 0.000 2.385 66 K HA 0.915 5.235 4.320 0.000 0.000 0.248 66 K C -1.428 175.415 176.600 0.404 0.000 0.955 66 K CA -0.952 55.590 56.287 0.426 0.000 0.816 66 K CB 2.936 35.751 32.500 0.525 0.000 1.250 66 K HN 1.043 nan 8.250 nan 0.000 0.434 67 M N -0.815 118.912 119.600 0.211 0.000 2.643 67 M HA 0.387 4.868 4.480 0.000 0.000 0.276 67 M C -1.742 174.335 176.300 -0.371 0.000 1.200 67 M CA -1.004 54.218 55.300 -0.130 0.000 0.863 67 M CB 2.308 34.885 32.600 -0.040 0.000 1.711 67 M HN 0.403 nan 8.290 nan 0.000 0.492 68 K N 1.642 121.708 120.400 -0.555 0.000 2.360 68 K HA 0.353 4.673 4.320 0.000 0.000 0.235 68 K C -0.082 176.348 176.600 -0.283 0.000 1.077 68 K CA -0.543 55.428 56.287 -0.528 0.000 1.035 68 K CB 0.829 32.904 32.500 -0.709 0.000 1.623 68 K HN 0.629 nan 8.250 nan 0.000 0.462 69 K N 1.474 121.774 120.400 -0.166 0.000 2.056 69 K HA -0.343 3.977 4.320 0.000 0.000 0.225 69 K C 1.767 178.284 176.600 -0.139 0.000 1.053 69 K CA 1.840 58.052 56.287 -0.125 0.000 0.966 69 K CB -0.151 32.324 32.500 -0.041 0.000 0.735 69 K HN 0.338 nan 8.250 nan 0.000 0.455 70 K N 0.549 120.879 120.400 -0.116 0.000 2.127 70 K HA -0.257 4.063 4.320 0.000 0.000 0.212 70 K C 1.826 178.336 176.600 -0.150 0.000 1.050 70 K CA 1.997 58.222 56.287 -0.104 0.000 0.929 70 K CB -0.079 32.376 32.500 -0.076 0.000 0.715 70 K HN 0.178 nan 8.250 nan 0.000 0.457 71 N N 0.046 118.625 118.700 -0.202 0.000 2.132 71 N HA -0.109 4.631 4.740 0.000 0.000 0.187 71 N C 1.889 177.173 175.510 -0.376 0.000 1.038 71 N CA 1.014 53.880 53.050 -0.306 0.000 0.846 71 N CB -0.677 37.635 38.487 -0.292 0.000 1.012 71 N HN -0.065 nan 8.380 nan 0.000 0.429 72 V N 2.067 121.797 119.914 -0.306 0.000 2.215 72 V HA -0.313 3.807 4.120 0.000 0.000 0.249 72 V C 2.301 178.258 176.094 -0.229 0.000 1.054 72 V CA 2.282 64.414 62.300 -0.280 0.000 1.012 72 V CB -1.215 30.462 31.823 -0.243 0.000 0.639 72 V HN 0.398 nan 8.190 nan 0.000 0.448 73 A N -1.028 121.695 122.820 -0.163 0.000 2.159 73 A HA -0.223 4.098 4.320 0.000 0.000 0.222 73 A C 2.118 179.623 177.584 -0.131 0.000 1.163 73 A CA 1.868 53.840 52.037 -0.108 0.000 0.664 73 A CB -0.468 18.486 19.000 -0.077 0.000 0.803 73 A HN 0.452 nan 8.150 nan 0.000 0.470 74 L N -0.952 120.147 121.223 -0.206 0.000 2.127 74 L HA -0.043 4.297 4.340 0.000 0.000 0.203 74 L C 2.585 179.321 176.870 -0.222 0.000 1.080 74 L CA 1.343 56.061 54.840 -0.204 0.000 0.768 74 L CB -0.977 40.930 42.059 -0.253 0.000 0.924 74 L HN 0.294 nan 8.230 nan 0.000 0.444 75 V N -0.117 119.596 119.914 -0.336 0.000 2.261 75 V HA -0.298 3.822 4.120 0.000 0.000 0.246 75 V C 2.502 178.513 176.094 -0.138 0.000 1.047 75 V CA 1.548 63.694 62.300 -0.258 0.000 1.015 75 V CB -0.535 31.109 31.823 -0.298 0.000 0.642 75 V HN 0.364 nan 8.190 nan 0.000 0.446 76 M N 0.112 119.628 119.600 -0.139 0.000 2.706 76 M HA 0.073 4.554 4.480 0.000 0.000 0.251 76 M C 1.738 178.010 176.300 -0.047 0.000 1.070 76 M CA 1.169 56.417 55.300 -0.087 0.000 1.073 76 M CB -0.692 31.861 32.600 -0.077 0.000 1.449 76 M HN 0.629 nan 8.290 nan 0.000 0.531 77 G N 2.199 110.966 108.800 -0.055 0.000 2.175 77 G HA2 -0.270 3.690 3.960 0.000 0.000 0.265 77 G HA3 -0.270 3.690 3.960 0.000 0.000 0.265 77 G C 0.278 175.168 174.900 -0.017 0.000 0.979 77 G CA 0.768 45.850 45.100 -0.030 0.000 0.663 77 G HN 0.644 nan 8.290 nan 0.000 0.533 78 I N -3.331 117.231 120.570 -0.014 0.000 2.924 78 I HA 0.840 5.010 4.170 0.000 0.000 0.316 78 I C 0.391 176.497 176.117 -0.017 0.000 1.014 78 I CA -1.625 59.672 61.300 -0.004 0.000 1.106 78 I CB 1.012 39.022 38.000 0.017 0.000 1.311 78 I HN -0.242 nan 8.210 nan 0.000 0.502 79 K N 1.876 122.267 120.400 -0.015 0.000 2.258 79 K HA 0.165 4.485 4.320 0.000 0.000 0.264 79 K C 0.723 177.309 176.600 -0.024 0.000 1.007 79 K CA -0.412 55.863 56.287 -0.019 0.000 0.941 79 K CB 0.536 33.027 32.500 -0.015 0.000 0.966 79 K HN 0.623 nan 8.250 nan 0.000 0.480 80 L N 2.828 124.036 121.223 -0.026 0.000 2.012 80 L HA -0.261 4.079 4.340 0.000 0.000 0.210 80 L C 1.669 178.526 176.870 -0.023 0.000 1.073 80 L CA 2.070 56.892 54.840 -0.028 0.000 0.748 80 L CB -0.669 41.376 42.059 -0.024 0.000 0.891 80 L HN 0.893 nan 8.230 nan 0.000 0.431 81 N N -0.600 118.090 118.700 -0.017 0.000 2.005 81 N HA -0.319 4.421 4.740 0.000 0.000 0.199 81 N C 1.794 177.288 175.510 -0.028 0.000 1.054 81 N CA 3.376 56.417 53.050 -0.015 0.000 0.864 81 N CB -0.256 38.224 38.487 -0.012 0.000 1.063 81 N HN 0.591 nan 8.380 nan 0.000 0.428 82 T N 0.527 115.061 114.554 -0.033 0.000 2.653 82 T HA -0.229 4.121 4.350 0.000 0.000 0.268 82 T C 2.190 176.839 174.700 -0.084 0.000 1.035 82 T CA 1.634 63.704 62.100 -0.051 0.000 1.154 82 T CB -0.923 67.922 68.868 -0.038 0.000 0.862 82 T HN 0.378 nan 8.240 nan 0.000 0.441 83 L N 1.093 122.279 121.223 -0.063 0.000 2.043 83 L HA -0.199 4.141 4.340 0.000 0.000 0.212 83 L C 2.515 179.307 176.870 -0.130 0.000 1.075 83 L CA 2.332 57.122 54.840 -0.084 0.000 0.752 83 L CB -0.723 41.316 42.059 -0.032 0.000 0.891 83 L HN 0.395 nan 8.230 nan 0.000 0.432 84 N N -1.012 117.650 118.700 -0.063 0.000 2.149 84 N HA -0.217 4.524 4.740 0.000 0.000 0.188 84 N C 1.777 177.268 175.510 -0.031 0.000 1.019 84 N CA 1.592 54.632 53.050 -0.017 0.000 0.857 84 N CB -0.100 38.405 38.487 0.030 0.000 0.997 84 N HN 0.437 nan 8.380 nan 0.000 0.426 85 V N 0.590 120.465 119.914 -0.064 0.000 2.255 85 V HA -0.147 3.973 4.120 0.000 0.000 0.243 85 V C 1.518 177.538 176.094 -0.124 0.000 1.038 85 V CA 1.608 63.870 62.300 -0.063 0.000 1.008 85 V CB -0.588 31.202 31.823 -0.055 0.000 0.645 85 V HN 0.218 nan 8.190 nan 0.000 0.449 86 N N 0.756 119.305 118.700 -0.252 0.000 2.096 86 N HA -0.237 4.503 4.740 0.000 0.000 0.195 86 N C 1.794 177.110 175.510 -0.322 0.000 1.017 86 N CA 2.309 55.096 53.050 -0.439 0.000 0.870 86 N CB -0.886 36.999 38.487 -1.004 0.000 1.024 86 N HN 0.572 nan 8.380 nan 0.000 0.434 87 L N 0.653 121.714 121.223 -0.270 0.000 2.042 87 L HA -0.203 4.137 4.340 0.000 0.000 0.210 87 L C 2.507 179.497 176.870 0.201 0.000 1.076 87 L CA 1.528 56.330 54.840 -0.065 0.000 0.749 87 L CB -0.097 41.794 42.059 -0.279 0.000 0.893 87 L HN 0.373 nan 8.230 nan 0.000 0.432 88 R N -1.794 118.781 120.500 0.125 0.000 2.105 88 R HA -0.003 4.337 4.340 0.000 0.000 0.214 88 R C 1.680 178.024 176.300 0.074 0.000 1.091 88 R CA 0.678 56.869 56.100 0.152 0.000 1.007 88 R CB -0.633 29.741 30.300 0.125 0.000 0.912 88 R HN 0.078 nan 8.270 nan 0.000 0.450 89 D N 2.046 122.456 120.400 0.017 0.000 2.133 89 D HA -0.147 4.493 4.640 0.000 0.000 0.192 89 D C 1.490 177.775 176.300 -0.025 0.000 1.001 89 D CA 1.372 55.364 54.000 -0.013 0.000 0.844 89 D CB -0.092 40.680 40.800 -0.047 0.000 0.944 89 D HN 0.276 nan 8.370 nan 0.000 0.447 90 L N -0.394 120.803 121.223 -0.042 0.000 2.715 90 L HA 0.383 4.723 4.340 0.000 0.000 0.238 90 L C 0.631 177.386 176.870 -0.191 0.000 1.212 90 L CA -0.140 54.636 54.840 -0.107 0.000 1.017 90 L CB -0.469 41.517 42.059 -0.121 0.000 1.269 90 L HN -0.049 nan 8.230 nan 0.000 0.452 91 A N -0.602 122.181 122.820 -0.061 0.000 2.800 91 A HA -0.234 4.086 4.320 0.000 0.000 0.292 91 A C -0.056 177.528 177.584 0.000 0.000 1.474 91 A CA 0.445 52.469 52.037 -0.021 0.000 0.744 91 A CB -2.553 16.428 19.000 -0.032 0.000 1.044 91 A HN 0.297 nan 8.150 nan 0.000 0.489 92 F N 0.523 120.537 119.950 0.106 0.000 2.404 92 F HA 0.435 4.962 4.527 0.000 0.000 0.345 92 F C 1.012 176.975 175.800 0.272 0.000 1.110 92 F CA -0.291 57.803 58.000 0.156 0.000 1.130 92 F CB 1.042 40.079 39.000 0.063 0.000 1.129 92 F HN 0.363 nan 8.300 nan 0.000 0.500 93 E N 2.170 122.645 120.200 0.459 0.000 2.259 93 E HA 0.066 4.416 4.350 0.000 0.000 0.281 93 E C -0.488 176.213 176.600 0.167 0.000 1.027 93 E CA -0.500 56.055 56.400 0.258 0.000 0.838 93 E CB 1.187 30.971 29.700 0.141 0.000 1.066 93 E HN 0.523 nan 8.360 nan 0.000 0.401 94 Q N 4.603 124.275 119.800 -0.212 0.000 2.963 94 Q HA 0.115 4.455 4.340 0.000 0.000 0.262 94 Q C 0.391 175.992 176.000 -0.665 0.000 1.318 94 Q CA -0.251 54.947 55.803 -1.008 0.000 1.089 94 Q CB -0.300 27.688 28.738 -1.250 0.000 1.424 94 Q HN 0.563 nan 8.270 nan 0.000 0.560 95 L N 0.390 121.332 121.223 -0.468 0.000 2.949 95 L HA 0.193 4.534 4.340 0.000 0.000 0.263 95 L C -0.172 176.434 176.870 -0.440 0.000 1.190 95 L CA 0.119 54.753 54.840 -0.344 0.000 1.022 95 L CB -0.605 41.345 42.059 -0.181 0.000 1.313 95 L HN 0.489 nan 8.230 nan 0.000 0.413 96 Q N -0.430 119.002 119.800 -0.613 0.000 2.507 96 Q HA 0.100 4.440 4.340 0.000 0.000 0.248 96 Q C 0.099 175.732 176.000 -0.610 0.000 0.941 96 Q CA -0.675 54.706 55.803 -0.702 0.000 1.003 96 Q CB 0.893 29.390 28.738 -0.401 0.000 1.517 96 Q HN 0.395 nan 8.270 nan 0.000 0.443 97 H N 2.205 121.188 119.070 -0.144 0.000 2.460 97 H HA -0.093 4.463 4.556 0.000 0.000 0.297 97 H C -0.175 175.109 175.328 -0.073 0.000 1.103 97 H CA 1.727 57.711 56.048 -0.108 0.000 1.292 97 H CB 0.296 30.018 29.762 -0.067 0.000 1.376 97 H HN 0.776 nan 8.280 nan 0.000 0.531 98 D N 0.065 120.475 120.400 0.018 0.000 2.780 98 D HA -0.120 4.520 4.640 0.000 0.000 0.140 98 D C -0.895 175.463 176.300 0.096 0.000 1.008 98 D CA -0.118 53.915 54.000 0.053 0.000 0.893 98 D CB -1.288 39.538 40.800 0.044 0.000 0.744 98 D HN 0.311 nan 8.370 nan 0.000 0.414 99 K N 1.577 122.053 120.400 0.127 0.000 2.081 99 K HA 0.480 4.801 4.320 0.000 0.000 0.230 99 K C 1.037 177.747 176.600 0.183 0.000 1.199 99 K CA 0.401 56.767 56.287 0.133 0.000 1.130 99 K CB -0.104 32.462 32.500 0.111 0.000 1.386 99 K HN 0.554 nan 8.250 nan 0.000 0.280 100 G N 1.425 110.308 108.800 0.138 0.000 2.342 100 G HA2 -0.196 3.765 3.960 0.000 0.000 0.267 100 G HA3 -0.196 3.765 3.960 0.000 0.000 0.267 100 G C 0.884 175.895 174.900 0.185 0.000 0.922 100 G CA 0.212 45.396 45.100 0.140 0.000 1.342 100 G HN 0.840 nan 8.290 nan 0.000 0.430 101 G N -0.036 108.821 108.800 0.095 0.000 2.550 101 G HA2 -0.337 3.623 3.960 0.000 0.000 0.233 101 G HA3 -0.337 3.623 3.960 0.000 0.000 0.233 101 G C 0.886 175.731 174.900 -0.091 0.000 1.170 101 G CA 0.811 45.904 45.100 -0.011 0.000 0.693 101 G HN 1.375 nan 8.290 nan 0.000 0.512 102 W N 1.946 123.269 121.300 0.038 0.000 2.112 102 W HA 0.552 5.212 4.660 0.000 0.000 0.349 102 W C 0.601 177.142 176.519 0.037 0.000 1.289 102 W CA 1.227 58.599 57.345 0.044 0.000 1.256 102 W CB 0.792 30.271 29.460 0.032 0.000 1.148 102 W HN 0.374 nan 8.180 nan 0.000 0.590 103 T N 1.234 115.931 114.554 0.238 0.000 3.047 103 T HA 0.293 4.643 4.350 0.000 0.000 0.340 103 T C -0.997 173.771 174.700 0.114 0.000 1.421 103 T CA -1.240 60.921 62.100 0.101 0.000 1.090 103 T CB 1.475 70.451 68.868 0.180 0.000 1.292 103 T HN 0.355 nan 8.240 nan 0.000 0.480 104 Q N 0.650 120.319 119.800 -0.219 0.000 2.301 104 Q HA 0.764 5.104 4.340 0.000 0.000 0.267 104 Q C -1.343 174.360 176.000 -0.495 0.000 1.035 104 Q CA -0.982 54.731 55.803 -0.150 0.000 0.856 104 Q CB 2.304 30.980 28.738 -0.102 0.000 1.337 104 Q HN 0.677 nan 8.270 nan 0.000 0.450 105 W N 0.357 121.311 121.300 -0.576 0.000 2.961 105 W HA 0.563 5.223 4.660 0.000 0.000 0.368 105 W C -0.829 175.437 176.519 -0.421 0.000 1.213 105 W CA -0.703 56.296 57.345 -0.577 0.000 1.173 105 W CB 0.967 29.965 29.460 -0.771 0.000 1.487 105 W HN 0.621 nan 8.180 nan 0.000 0.585 106 K N 0.659 121.192 120.400 0.221 0.000 2.607 106 K HA 0.794 5.114 4.320 0.000 0.000 0.287 106 K C -1.494 175.379 176.600 0.456 0.000 0.996 106 K CA -0.991 55.515 56.287 0.365 0.000 0.876 106 K CB 2.883 35.543 32.500 0.267 0.000 1.496 106 K HN 0.524 nan 8.250 nan 0.000 0.415 107 R N 0.786 121.569 120.500 0.472 0.000 2.739 107 R HA 0.222 4.563 4.340 0.000 0.000 0.271 107 R C 0.152 176.638 176.300 0.311 0.000 1.010 107 R CA -0.364 55.931 56.100 0.325 0.000 0.897 107 R CB 2.156 32.572 30.300 0.193 0.000 1.236 107 R HN 0.875 nan 8.270 nan 0.000 0.466 108 S N 0.937 116.753 115.700 0.193 0.000 2.380 108 S HA -0.118 4.352 4.470 0.000 0.000 0.217 108 S C 1.763 176.465 174.600 0.169 0.000 1.036 108 S CA 2.181 60.465 58.200 0.140 0.000 1.050 108 S CB -0.579 62.659 63.200 0.062 0.000 1.016 108 S HN 0.786 nan 8.310 nan 0.000 0.419 109 G N 0.149 109.094 108.800 0.242 0.000 2.450 109 G HA2 -0.094 3.866 3.960 0.000 0.000 0.220 109 G HA3 -0.094 3.866 3.960 0.000 0.000 0.220 109 G C 0.506 175.590 174.900 0.307 0.000 1.130 109 G CA 0.033 45.309 45.100 0.293 0.000 0.760 109 G HN 0.489 nan 8.290 nan 0.000 0.557 110 F N 2.007 122.113 119.950 0.260 0.000 2.571 110 F HA 0.387 4.914 4.527 0.000 0.000 0.390 110 F C 0.807 176.826 175.800 0.366 0.000 1.043 110 F CA 1.099 59.328 58.000 0.381 0.000 1.164 110 F CB 0.619 39.944 39.000 0.541 0.000 1.049 110 F HN 0.038 nan 8.300 nan 0.000 0.552 111 T N 4.474 119.130 114.554 0.170 0.000 2.840 111 T HA 0.231 4.581 4.350 0.000 0.000 0.317 111 T C 0.944 175.487 174.700 -0.260 0.000 1.401 111 T CA -0.768 61.293 62.100 -0.066 0.000 1.028 111 T CB 1.357 70.177 68.868 -0.079 0.000 1.317 111 T HN 0.702 nan 8.240 nan 0.000 0.495 112 R N 1.454 121.341 120.500 -1.020 0.000 2.224 112 R HA -0.183 4.157 4.340 0.000 0.000 0.251 112 R C 0.606 176.894 176.300 -0.019 0.000 1.123 112 R CA 2.840 58.374 56.100 -0.943 0.000 0.944 112 R CB -0.308 29.438 30.300 -0.923 0.000 0.910 112 R HN 0.778 nan 8.270 nan 0.000 0.440 113 N N -0.365 118.322 118.700 -0.022 0.000 2.598 113 N HA 0.094 4.834 4.740 0.000 0.000 0.309 113 N C -1.300 174.225 175.510 0.026 0.000 1.645 113 N CA 0.298 53.400 53.050 0.087 0.000 0.936 113 N CB 1.513 40.007 38.487 0.012 0.000 1.323 113 N HN 0.214 nan 8.380 nan 0.000 0.497 114 S N -1.748 113.940 115.700 -0.020 0.000 2.709 114 S HA 0.186 4.656 4.470 0.000 0.000 0.305 114 S C -1.522 172.951 174.600 -0.211 0.000 0.974 114 S CA -0.825 57.295 58.200 -0.133 0.000 0.837 114 S CB 0.816 63.989 63.200 -0.045 0.000 1.032 114 S HN -0.101 nan 8.310 nan 0.000 0.461 115 V N 4.024 123.790 119.914 -0.248 0.000 2.349 115 V HA 0.562 4.682 4.120 0.000 0.000 0.284 115 V C -0.409 175.697 176.094 0.019 0.000 1.014 115 V CA -0.551 61.649 62.300 -0.167 0.000 0.826 115 V CB 0.912 32.560 31.823 -0.292 0.000 1.009 115 V HN 0.897 nan 8.190 nan 0.000 0.431 116 F N 4.123 124.059 119.950 -0.022 0.000 2.399 116 F HA 0.493 5.020 4.527 0.000 0.000 0.342 116 F C 1.028 176.842 175.800 0.023 0.000 1.106 116 F CA 0.369 58.369 58.000 -0.000 0.000 1.196 116 F CB 1.311 40.320 39.000 0.016 0.000 1.163 116 F HN 0.473 nan 8.300 nan 0.000 0.547 117 E N 2.190 121.960 120.200 -0.716 0.000 2.110 117 E HA 0.221 4.571 4.350 0.000 0.000 0.194 117 E C -0.547 175.725 176.600 -0.546 0.000 0.944 117 E CA 0.775 56.904 56.400 -0.451 0.000 0.899 117 E CB 0.105 29.631 29.700 -0.289 0.000 0.907 117 E HN 0.903 nan 8.360 nan 0.000 0.473 118 D N 0.000 119.951 120.400 -0.749 0.000 6.856 118 D HA 0.000 4.640 4.640 0.000 0.000 0.175 118 D CA 0.000 53.795 54.000 -0.342 0.000 0.868 118 D CB 0.000 40.762 40.800 -0.064 0.000 0.688 118 D HN 0.000 nan 8.370 nan 0.000 0.683