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 2vhn_1_N DATA FIRST_RESID 1 DATA SEQUENCE MRHRKSGRQL NRNSSHRQAM FRNMAGSLVR HEIIKTTLPK AKELRRVVEP DATA SEQUENCE LITLAKTDSV ANRRLAFART RDNEIVAKLF NELGPRFASR AGGYTRILKC DATA SEQUENCE GFRAGDNAPM AYIELVDRSE KAEAAAE 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 0.000 176.004 176.300 -0.493 0.000 1.140 1 M CA 0.000 55.141 55.300 -0.265 0.000 0.988 1 M CB 0.000 32.450 32.600 -0.251 0.000 1.302 2 R N 4.948 125.261 120.500 -0.311 0.000 2.401 2 R HA 0.393 4.733 4.340 -0.000 0.000 0.299 2 R C -1.061 175.064 176.300 -0.291 0.000 1.064 2 R CA 0.562 56.500 56.100 -0.270 0.000 1.000 2 R CB 0.183 30.419 30.300 -0.105 0.000 0.973 2 R HN 0.931 nan 8.270 nan 0.000 0.438 3 H N 2.954 122.029 119.070 0.008 0.000 3.507 3 H HA 0.380 4.936 4.556 -0.000 0.000 0.166 3 H C 0.499 175.831 175.328 0.007 0.000 1.583 3 H CA -0.637 55.415 56.048 0.007 0.000 1.663 3 H CB 0.191 29.957 29.762 0.007 0.000 0.934 3 H HN 0.543 nan 8.280 nan 0.000 0.872 4 R N 1.234 121.834 120.500 0.167 0.000 2.893 4 R HA 0.315 4.655 4.340 -0.000 0.000 0.223 4 R C -0.288 176.056 176.300 0.073 0.000 1.433 4 R CA -0.753 55.398 56.100 0.084 0.000 1.063 4 R CB 0.079 30.413 30.300 0.058 0.000 1.758 4 R HN 0.306 nan 8.270 nan 0.000 0.524 5 K N 1.036 121.464 120.400 0.046 0.000 2.412 5 K HA 0.149 4.469 4.320 -0.000 0.000 0.281 5 K C -0.738 175.878 176.600 0.026 0.000 1.027 5 K CA 0.509 56.818 56.287 0.036 0.000 0.989 5 K CB 0.533 33.050 32.500 0.028 0.000 0.935 5 K HN 0.782 nan 8.250 nan 0.000 0.475 6 S N 0.596 116.308 115.700 0.020 0.000 2.666 6 S HA 0.147 4.617 4.470 -0.000 0.000 0.165 6 S C 0.035 174.636 174.600 0.002 0.000 0.865 6 S CA -0.982 57.218 58.200 0.001 0.000 1.038 6 S CB 0.354 63.542 63.200 -0.020 0.000 1.507 6 S HN 0.753 nan 8.310 nan 0.000 0.422 7 G N 2.436 111.240 108.800 0.007 0.000 2.614 7 G HA2 0.349 4.309 3.960 -0.000 0.000 0.229 7 G HA3 0.349 4.309 3.960 -0.000 0.000 0.229 7 G C -0.025 174.878 174.900 0.006 0.000 1.232 7 G CA 0.049 45.157 45.100 0.013 0.000 0.857 7 G HN 1.151 nan 8.290 nan 0.000 0.560 8 R N -0.448 120.063 120.500 0.019 0.000 1.055 8 R HA -0.108 4.232 4.340 -0.000 0.000 0.428 8 R C 0.257 176.564 176.300 0.012 0.000 1.347 8 R CA 0.663 56.776 56.100 0.020 0.000 1.016 8 R CB -1.770 28.535 30.300 0.008 0.000 3.135 8 R HN 1.057 nan 8.270 nan 0.000 0.511 9 Q N 1.391 121.210 119.800 0.030 0.000 3.226 9 Q HA 0.845 5.185 4.340 -0.000 0.000 0.276 9 Q C 0.492 176.515 176.000 0.039 0.000 1.029 9 Q CA -0.817 55.005 55.803 0.031 0.000 0.854 9 Q CB 1.332 30.096 28.738 0.043 0.000 1.567 9 Q HN 0.532 nan 8.270 nan 0.000 0.481 10 L N -3.446 117.806 121.223 0.048 0.000 3.647 10 L HA 0.516 4.856 4.340 -0.000 0.000 0.218 10 L C -0.971 175.940 176.870 0.070 0.000 1.339 10 L CA -0.750 54.119 54.840 0.049 0.000 1.749 10 L CB -0.640 41.435 42.059 0.025 0.000 1.942 10 L HN 0.536 nan 8.230 nan 0.000 0.740 11 N N 1.881 120.615 118.700 0.056 0.000 2.560 11 N HA -0.089 4.651 4.740 -0.000 0.000 0.296 11 N C -0.710 174.846 175.510 0.077 0.000 1.257 11 N CA 1.364 54.448 53.050 0.057 0.000 0.717 11 N CB -0.485 38.037 38.487 0.058 0.000 0.951 11 N HN 0.623 nan 8.380 nan 0.000 0.542 12 R N -0.834 119.702 120.500 0.061 0.000 4.119 12 R HA -0.007 4.333 4.340 -0.000 0.000 0.241 12 R C -1.314 175.020 176.300 0.057 0.000 0.905 12 R CA -0.910 55.235 56.100 0.075 0.000 0.823 12 R CB 0.035 30.452 30.300 0.196 0.000 1.398 12 R HN 0.408 nan 8.270 nan 0.000 0.514 13 N N 0.820 119.553 118.700 0.055 0.000 2.447 13 N HA 0.006 4.746 4.740 -0.000 0.000 0.263 13 N C 0.410 175.943 175.510 0.040 0.000 1.226 13 N CA 0.434 53.506 53.050 0.037 0.000 0.906 13 N CB 0.897 39.398 38.487 0.024 0.000 1.060 13 N HN 0.516 nan 8.380 nan 0.000 0.468 14 S N 1.164 116.865 115.700 0.002 0.000 2.428 14 S HA -0.161 4.309 4.470 -0.000 0.000 0.240 14 S C 1.384 175.962 174.600 -0.037 0.000 1.036 14 S CA 1.242 59.425 58.200 -0.027 0.000 1.009 14 S CB -0.031 63.151 63.200 -0.031 0.000 0.803 14 S HN 0.603 nan 8.310 nan 0.000 0.486 15 S N -0.757 114.941 115.700 -0.004 0.000 2.540 15 S HA 0.176 4.646 4.470 -0.000 0.000 0.218 15 S C 1.227 175.851 174.600 0.040 0.000 0.977 15 S CA -0.268 57.929 58.200 -0.005 0.000 0.918 15 S CB 0.095 63.294 63.200 -0.002 0.000 0.806 15 S HN 0.609 nan 8.310 nan 0.000 0.496 16 H N 3.079 122.117 119.070 -0.053 0.000 2.266 16 H HA 0.137 4.693 4.556 -0.000 0.000 0.308 16 H C 1.998 177.285 175.328 -0.067 0.000 1.057 16 H CA 1.883 57.908 56.048 -0.038 0.000 1.330 16 H CB -0.147 29.605 29.762 -0.016 0.000 1.400 16 H HN 0.141 nan 8.280 nan 0.000 0.503 17 R N 0.255 120.630 120.500 -0.209 0.000 2.290 17 R HA -0.358 3.982 4.340 -0.000 0.000 0.232 17 R C 2.335 178.367 176.300 -0.447 0.000 1.110 17 R CA 2.394 58.222 56.100 -0.454 0.000 0.871 17 R CB -1.023 28.928 30.300 -0.581 0.000 0.964 17 R HN 0.551 nan 8.270 nan 0.000 0.410 18 Q N -0.216 119.372 119.800 -0.352 0.000 1.968 18 Q HA -0.339 4.000 4.340 -0.000 0.000 0.216 18 Q C 2.321 178.255 176.000 -0.110 0.000 1.037 18 Q CA 2.316 57.989 55.803 -0.215 0.000 0.889 18 Q CB -0.564 28.095 28.738 -0.131 0.000 0.998 18 Q HN 0.579 nan 8.270 nan 0.000 0.417 19 A N 1.002 123.767 122.820 -0.092 0.000 1.906 19 A HA -0.348 3.972 4.320 -0.000 0.000 0.222 19 A C 2.053 179.617 177.584 -0.033 0.000 1.282 19 A CA 2.598 54.606 52.037 -0.048 0.000 0.675 19 A CB -0.997 17.987 19.000 -0.027 0.000 0.838 19 A HN 0.609 nan 8.150 nan 0.000 0.469 20 M N -1.943 117.592 119.600 -0.108 0.000 2.065 20 M HA -0.160 4.320 4.480 -0.000 0.000 0.259 20 M C 1.926 178.340 176.300 0.190 0.000 1.069 20 M CA 2.277 57.581 55.300 0.006 0.000 1.110 20 M CB -0.269 32.311 32.600 -0.033 0.000 1.328 20 M HN 0.377 nan 8.290 nan 0.000 0.405 21 F N 0.173 120.059 119.950 -0.107 0.000 2.171 21 F HA -0.092 4.435 4.527 0.000 0.000 0.300 21 F C 2.591 178.362 175.800 -0.049 0.000 1.090 21 F CA 1.293 59.254 58.000 -0.065 0.000 1.293 21 F CB -1.260 37.707 39.000 -0.055 0.000 1.013 21 F HN 0.249 nan 8.300 nan 0.000 0.486 22 R N 0.303 120.893 120.500 0.150 0.000 2.159 22 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 22 R C 1.812 178.140 176.300 0.046 0.000 1.131 22 R CA 1.391 57.533 56.100 0.070 0.000 0.982 22 R CB -0.119 30.204 30.300 0.038 0.000 0.868 22 R HN 0.206 nan 8.270 nan 0.000 0.453 23 N N -0.116 118.611 118.700 0.045 0.000 2.349 23 N HA -0.087 4.653 4.740 -0.000 0.000 0.180 23 N C 1.577 177.090 175.510 0.004 0.000 1.024 23 N CA 1.132 54.195 53.050 0.022 0.000 0.869 23 N CB -0.198 38.302 38.487 0.023 0.000 1.022 23 N HN 0.221 nan 8.380 nan 0.000 0.433 24 M N 1.080 120.671 119.600 -0.015 0.000 2.101 24 M HA -0.065 4.415 4.480 -0.000 0.000 0.259 24 M C 1.996 178.263 176.300 -0.055 0.000 1.083 24 M CA 1.988 57.251 55.300 -0.061 0.000 1.114 24 M CB -0.307 32.199 32.600 -0.156 0.000 1.281 24 M HN 0.067 nan 8.290 nan 0.000 0.422 25 A N 0.396 123.176 122.820 -0.066 0.000 1.997 25 A HA -0.149 4.171 4.320 -0.000 0.000 0.221 25 A C 2.298 179.863 177.584 -0.032 0.000 1.172 25 A CA 2.196 54.207 52.037 -0.044 0.000 0.645 25 A CB -1.984 17.011 19.000 -0.008 0.000 0.813 25 A HN 0.797 nan 8.150 nan 0.000 0.454 26 G N -0.852 107.937 108.800 -0.017 0.000 2.446 26 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 26 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 26 G C 1.838 176.709 174.900 -0.049 0.000 1.168 26 G CA 1.387 46.471 45.100 -0.028 0.000 0.771 26 G HN 0.541 nan 8.290 nan 0.000 0.551 27 S N 0.513 116.199 115.700 -0.022 0.000 2.368 27 S HA -0.086 4.384 4.470 -0.000 0.000 0.224 27 S C 2.154 176.769 174.600 0.025 0.000 1.029 27 S CA 0.978 59.177 58.200 -0.002 0.000 0.988 27 S CB -0.375 62.894 63.200 0.115 0.000 0.838 27 S HN 0.264 nan 8.310 nan 0.000 0.462 28 L N 2.917 124.157 121.223 0.028 0.000 2.064 28 L HA -0.173 4.167 4.340 -0.000 0.000 0.216 28 L C 2.103 178.960 176.870 -0.022 0.000 1.077 28 L CA 1.891 56.743 54.840 0.019 0.000 0.766 28 L CB -0.968 41.074 42.059 -0.028 0.000 0.890 28 L HN 0.293 nan 8.230 nan 0.000 0.435 29 V N -1.936 117.933 119.914 -0.075 0.000 2.591 29 V HA -0.118 4.002 4.120 -0.000 0.000 0.249 29 V C 2.641 178.645 176.094 -0.151 0.000 1.053 29 V CA 1.589 63.822 62.300 -0.112 0.000 1.068 29 V CB -1.168 30.579 31.823 -0.126 0.000 0.689 29 V HN 0.478 nan 8.190 nan 0.000 0.462 30 R N -0.357 120.008 120.500 -0.226 0.000 2.120 30 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 30 R C 1.656 177.660 176.300 -0.494 0.000 1.123 30 R CA 1.580 57.442 56.100 -0.398 0.000 0.975 30 R CB -0.101 29.875 30.300 -0.539 0.000 0.866 30 R HN 0.792 nan 8.270 nan 0.000 0.446 31 H N -2.403 116.641 119.070 -0.043 0.000 3.980 31 H HA 0.257 4.813 4.556 -0.000 0.000 0.225 31 H C 0.955 176.264 175.328 -0.031 0.000 1.531 31 H CA 0.132 56.160 56.048 -0.033 0.000 1.357 31 H CB 0.158 29.902 29.762 -0.031 0.000 0.873 31 H HN 0.135 nan 8.280 nan 0.000 0.645 32 E N -0.019 120.272 120.200 0.152 0.000 2.652 32 E HA 0.248 4.598 4.350 -0.000 0.000 0.197 32 E C -0.497 176.141 176.600 0.063 0.000 0.936 32 E CA 0.099 56.539 56.400 0.067 0.000 1.638 32 E CB 0.841 30.570 29.700 0.048 0.000 1.884 32 E HN 0.339 nan 8.360 nan 0.000 1.005 33 I N 2.380 122.991 120.570 0.069 0.000 2.934 33 I HA 0.486 4.656 4.170 -0.000 0.000 0.306 33 I C -0.232 175.862 176.117 -0.039 0.000 1.110 33 I CA -1.559 59.774 61.300 0.055 0.000 1.019 33 I CB 2.072 40.166 38.000 0.156 0.000 1.227 33 I HN 0.111 nan 8.210 nan 0.000 0.434 34 I N 1.140 121.639 120.570 -0.117 0.000 3.516 34 I HA 0.597 4.767 4.170 -0.000 0.000 0.307 34 I C -1.392 174.433 176.117 -0.488 0.000 1.157 34 I CA -1.135 60.017 61.300 -0.247 0.000 0.983 34 I CB 1.869 39.767 38.000 -0.169 0.000 1.351 34 I HN 0.652 nan 8.210 nan 0.000 0.484 35 K N 1.086 121.206 120.400 -0.467 0.000 2.664 35 K HA 0.566 4.886 4.320 -0.000 0.000 0.234 35 K C -0.593 175.835 176.600 -0.287 0.000 0.980 35 K CA -0.400 55.549 56.287 -0.564 0.000 0.996 35 K CB 1.289 33.364 32.500 -0.708 0.000 1.190 35 K HN 0.869 nan 8.250 nan 0.000 0.479 36 T N -1.155 113.271 114.554 -0.213 0.000 2.762 36 T HA 0.430 4.780 4.350 -0.000 0.000 0.272 36 T C 0.179 174.818 174.700 -0.102 0.000 0.982 36 T CA -0.620 61.393 62.100 -0.145 0.000 1.013 36 T CB 1.072 69.848 68.868 -0.154 0.000 1.309 36 T HN 0.318 nan 8.240 nan 0.000 0.572 37 T N 2.195 116.702 114.554 -0.080 0.000 2.855 37 T HA 0.147 4.497 4.350 -0.000 0.000 0.314 37 T C 1.449 176.122 174.700 -0.044 0.000 1.077 37 T CA -0.693 61.380 62.100 -0.046 0.000 1.095 37 T CB 0.351 69.204 68.868 -0.025 0.000 0.987 37 T HN 0.581 nan 8.240 nan 0.000 0.546 38 L N 2.813 124.022 121.223 -0.024 0.000 1.943 38 L HA -0.030 4.310 4.340 -0.000 0.000 0.215 38 L C -0.817 176.046 176.870 -0.012 0.000 1.074 38 L CA 2.281 57.110 54.840 -0.018 0.000 0.759 38 L CB -2.090 39.964 42.059 -0.008 0.000 0.888 38 L HN 0.428 nan 8.230 nan 0.000 0.433 39 P HA -0.228 nan 4.420 nan 0.000 0.214 39 P C 1.508 178.808 177.300 -0.001 0.000 1.172 39 P CA 1.977 65.088 63.100 0.019 0.000 0.925 39 P CB -0.110 31.614 31.700 0.039 0.000 0.793 40 K N -0.694 119.687 120.400 -0.031 0.000 2.097 40 K HA -0.253 4.067 4.320 -0.000 0.000 0.214 40 K C 2.133 178.635 176.600 -0.164 0.000 1.052 40 K CA 1.990 58.195 56.287 -0.138 0.000 0.932 40 K CB -0.934 31.443 32.500 -0.206 0.000 0.716 40 K HN 0.080 nan 8.250 nan 0.000 0.455 41 A N 1.594 124.350 122.820 -0.106 0.000 1.859 41 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 41 A C 2.097 179.656 177.584 -0.043 0.000 1.198 41 A CA 2.211 54.200 52.037 -0.081 0.000 0.629 41 A CB -0.563 18.409 19.000 -0.047 0.000 0.830 41 A HN 0.222 nan 8.150 nan 0.000 0.446 42 K N -0.379 120.014 120.400 -0.012 0.000 2.103 42 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 42 K C 1.870 178.490 176.600 0.034 0.000 1.048 42 K CA 2.015 58.311 56.287 0.015 0.000 0.930 42 K CB -0.181 32.333 32.500 0.024 0.000 0.716 42 K HN 0.522 nan 8.250 nan 0.000 0.444 43 E N -0.497 119.731 120.200 0.045 0.000 2.086 43 E HA -0.038 4.312 4.350 -0.000 0.000 0.190 43 E C 1.600 178.272 176.600 0.120 0.000 0.975 43 E CA 0.526 56.999 56.400 0.120 0.000 0.813 43 E CB -0.191 29.652 29.700 0.239 0.000 0.768 43 E HN 0.192 nan 8.360 nan 0.000 0.457 44 L N 1.308 122.518 121.223 -0.021 0.000 2.151 44 L HA -0.272 4.068 4.340 -0.000 0.000 0.215 44 L C 2.061 178.944 176.870 0.023 0.000 1.084 44 L CA 1.783 56.577 54.840 -0.077 0.000 0.764 44 L CB -0.421 41.518 42.059 -0.199 0.000 0.891 44 L HN 0.045 nan 8.230 nan 0.000 0.435 45 R N -0.715 119.803 120.500 0.030 0.000 2.122 45 R HA -0.234 4.106 4.340 -0.000 0.000 0.236 45 R C 2.413 178.753 176.300 0.066 0.000 1.129 45 R CA 2.170 58.299 56.100 0.048 0.000 0.925 45 R CB -0.388 29.942 30.300 0.051 0.000 0.850 45 R HN 0.293 nan 8.270 nan 0.000 0.431 46 R N -0.266 120.282 120.500 0.079 0.000 2.267 46 R HA -0.188 4.152 4.340 -0.000 0.000 0.259 46 R C 1.876 178.224 176.300 0.080 0.000 1.192 46 R CA 1.973 58.120 56.100 0.080 0.000 1.013 46 R CB -0.161 30.193 30.300 0.090 0.000 0.877 46 R HN 0.412 nan 8.270 nan 0.000 0.474 47 V N -4.811 115.159 119.914 0.093 0.000 3.548 47 V HA 0.108 4.228 4.120 -0.000 0.000 0.279 47 V C 1.359 177.486 176.094 0.055 0.000 1.446 47 V CA 0.120 62.473 62.300 0.088 0.000 1.023 47 V CB 1.029 32.941 31.823 0.148 0.000 0.820 47 V HN -0.057 nan 8.190 nan 0.000 0.438 48 V N 0.013 119.949 119.914 0.037 0.000 3.263 48 V HA 0.189 4.309 4.120 -0.000 0.000 0.248 48 V C 2.393 178.489 176.094 0.003 0.000 1.145 48 V CA 1.292 63.592 62.300 0.000 0.000 1.107 48 V CB 0.012 31.819 31.823 -0.026 0.000 0.797 48 V HN 0.479 nan 8.190 nan 0.000 0.467 49 E N 0.643 120.869 120.200 0.044 0.000 2.112 49 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 49 E C -0.555 176.094 176.600 0.082 0.000 0.979 49 E CA 1.083 57.533 56.400 0.083 0.000 0.814 49 E CB -0.685 29.081 29.700 0.110 0.000 0.762 49 E HN 0.536 nan 8.360 nan 0.000 0.460 50 P HA -0.107 nan 4.420 nan 0.000 0.216 50 P C 1.106 178.445 177.300 0.064 0.000 1.153 50 P CA 0.785 63.923 63.100 0.063 0.000 0.844 50 P CB 0.114 31.846 31.700 0.053 0.000 0.787 51 L N -1.183 120.068 121.223 0.047 0.000 2.261 51 L HA -0.147 4.193 4.340 -0.000 0.000 0.216 51 L C 2.195 179.089 176.870 0.040 0.000 1.114 51 L CA 1.496 56.358 54.840 0.038 0.000 0.777 51 L CB -1.179 40.884 42.059 0.006 0.000 0.910 51 L HN -0.003 nan 8.230 nan 0.000 0.440 52 I N -0.562 120.029 120.570 0.034 0.000 2.277 52 I HA -0.181 3.989 4.170 -0.000 0.000 0.243 52 I C 2.450 178.648 176.117 0.135 0.000 1.094 52 I CA 1.778 63.102 61.300 0.041 0.000 1.393 52 I CB -1.180 36.814 38.000 -0.010 0.000 1.078 52 I HN 0.406 nan 8.210 nan 0.000 0.417 53 T N -1.394 113.241 114.554 0.134 0.000 3.051 53 T HA -0.067 4.283 4.350 -0.000 0.000 0.269 53 T C 1.722 176.493 174.700 0.117 0.000 1.127 53 T CA 0.745 62.920 62.100 0.125 0.000 1.107 53 T CB -0.488 68.437 68.868 0.094 0.000 0.898 53 T HN 0.247 nan 8.240 nan 0.000 0.517 54 L N 0.013 121.320 121.223 0.141 0.000 2.592 54 L HA 0.442 4.782 4.340 -0.000 0.000 0.227 54 L C 2.517 179.563 176.870 0.293 0.000 1.127 54 L CA 0.254 55.194 54.840 0.167 0.000 0.884 54 L CB -0.132 42.030 42.059 0.172 0.000 1.065 54 L HN 0.370 nan 8.230 nan 0.000 0.457 55 A N -0.228 122.793 122.820 0.335 0.000 2.307 55 A HA 0.026 4.346 4.320 -0.000 0.000 0.218 55 A C 1.673 179.439 177.584 0.303 0.000 1.228 55 A CA 0.003 52.402 52.037 0.602 0.000 0.857 55 A CB -0.161 19.045 19.000 0.343 0.000 0.897 55 A HN 0.330 nan 8.150 nan 0.000 0.495 56 K N 0.332 120.813 120.400 0.134 0.000 1.998 56 K HA -0.104 4.216 4.320 -0.000 0.000 0.224 56 K C 1.498 178.060 176.600 -0.064 0.000 1.006 56 K CA 2.198 58.511 56.287 0.043 0.000 1.051 56 K CB -1.528 30.986 32.500 0.023 0.000 0.803 56 K HN 0.201 nan 8.250 nan 0.000 0.450 57 T N -1.731 112.750 114.554 -0.123 0.000 3.067 57 T HA -0.056 4.294 4.350 -0.000 0.000 0.261 57 T C 0.831 175.336 174.700 -0.324 0.000 1.110 57 T CA 0.579 62.579 62.100 -0.166 0.000 1.113 57 T CB -0.853 67.950 68.868 -0.109 0.000 0.917 57 T HN 0.617 nan 8.240 nan 0.000 0.499 58 D N 2.147 122.216 120.400 -0.552 0.000 4.541 58 D HA -0.413 4.227 4.640 -0.000 0.000 0.226 58 D C 0.633 176.726 176.300 -0.344 0.000 0.548 58 D CA 1.943 55.463 54.000 -0.800 0.000 1.208 58 D CB -1.846 38.071 40.800 -1.472 0.000 0.737 58 D HN 0.652 nan 8.370 nan 0.000 0.401 59 S N -0.823 114.724 115.700 -0.255 0.000 3.576 59 S HA -0.069 4.401 4.470 -0.000 0.000 0.294 59 S C 1.043 175.597 174.600 -0.078 0.000 1.224 59 S CA 1.538 59.662 58.200 -0.127 0.000 0.866 59 S CB -1.712 61.430 63.200 -0.097 0.000 1.017 59 S HN 1.448 nan 8.310 nan 0.000 0.597 60 V N -2.378 117.493 119.914 -0.072 0.000 0.473 60 V HA -0.457 3.663 4.120 -0.000 0.000 0.092 60 V C 2.293 178.401 176.094 0.024 0.000 2.433 60 V CA 2.839 65.138 62.300 -0.002 0.000 3.661 60 V CB -2.071 29.754 31.823 0.004 0.000 0.941 60 V HN 1.179 nan 8.190 nan 0.000 0.987 61 A N -0.263 122.557 122.820 0.000 0.000 1.854 61 A HA -0.158 4.162 4.320 -0.000 0.000 0.214 61 A C 1.447 179.052 177.584 0.036 0.000 1.192 61 A CA 2.309 54.358 52.037 0.020 0.000 0.611 61 A CB -0.622 18.381 19.000 0.005 0.000 0.832 61 A HN 0.754 nan 8.150 nan 0.000 0.442 62 N N -0.593 118.104 118.700 -0.005 0.000 2.588 62 N HA -0.093 4.647 4.740 -0.000 0.000 0.190 62 N C 1.588 177.200 175.510 0.169 0.000 1.094 62 N CA 0.820 53.889 53.050 0.030 0.000 0.921 62 N CB -0.263 38.182 38.487 -0.071 0.000 0.959 62 N HN 0.531 nan 8.380 nan 0.000 0.448 63 R N 0.351 120.952 120.500 0.168 0.000 2.080 63 R HA 0.083 4.423 4.340 -0.000 0.000 0.222 63 R C 2.199 178.671 176.300 0.287 0.000 1.107 63 R CA 0.492 56.820 56.100 0.381 0.000 0.980 63 R CB 0.077 30.535 30.300 0.265 0.000 0.879 63 R HN 0.209 nan 8.270 nan 0.000 0.439 64 R N 1.062 121.678 120.500 0.193 0.000 2.096 64 R HA -0.172 4.168 4.340 -0.000 0.000 0.229 64 R C 2.138 178.522 176.300 0.139 0.000 1.134 64 R CA 1.894 58.096 56.100 0.170 0.000 0.917 64 R CB -1.052 29.308 30.300 0.101 0.000 0.832 64 R HN 0.240 nan 8.270 nan 0.000 0.430 65 L N 1.320 122.603 121.223 0.100 0.000 2.211 65 L HA -0.180 4.160 4.340 -0.000 0.000 0.216 65 L C 2.221 179.154 176.870 0.105 0.000 1.092 65 L CA 2.047 56.933 54.840 0.076 0.000 0.767 65 L CB -0.853 41.245 42.059 0.065 0.000 0.894 65 L HN 0.443 nan 8.230 nan 0.000 0.437 66 A N -0.434 122.488 122.820 0.172 0.000 1.819 66 A HA -0.205 4.115 4.320 -0.000 0.000 0.215 66 A C 2.149 179.846 177.584 0.190 0.000 1.226 66 A CA 1.456 53.601 52.037 0.180 0.000 0.608 66 A CB -1.495 17.654 19.000 0.249 0.000 0.877 66 A HN 0.489 nan 8.150 nan 0.000 0.452 67 F N 1.482 121.449 119.950 0.029 0.000 2.106 67 F HA -0.308 4.219 4.527 -0.000 0.000 0.299 67 F C 2.383 178.185 175.800 0.003 0.000 1.082 67 F CA 1.168 59.171 58.000 0.004 0.000 1.244 67 F CB -1.213 37.797 39.000 0.016 0.000 0.997 67 F HN 0.344 nan 8.300 nan 0.000 0.486 68 A N 1.149 123.936 122.820 -0.055 0.000 1.862 68 A HA -0.281 4.039 4.320 -0.000 0.000 0.214 68 A C 2.340 179.889 177.584 -0.057 0.000 1.228 68 A CA 2.217 54.153 52.037 -0.169 0.000 0.665 68 A CB -1.134 17.813 19.000 -0.087 0.000 0.845 68 A HN 0.304 nan 8.150 nan 0.000 0.459 69 R N -0.644 119.857 120.500 0.001 0.000 2.165 69 R HA -0.171 4.169 4.340 -0.000 0.000 0.254 69 R C 2.530 178.849 176.300 0.032 0.000 1.153 69 R CA 2.225 58.333 56.100 0.014 0.000 0.971 69 R CB -1.779 28.538 30.300 0.029 0.000 0.878 69 R HN 0.821 nan 8.270 nan 0.000 0.449 70 T N -1.331 113.266 114.554 0.072 0.000 2.852 70 T HA -0.033 4.317 4.350 -0.000 0.000 0.256 70 T C 0.077 174.846 174.700 0.115 0.000 1.038 70 T CA 0.166 62.315 62.100 0.082 0.000 1.141 70 T CB 0.198 69.103 68.868 0.062 0.000 0.869 70 T HN 0.220 nan 8.240 nan 0.000 0.439 71 R N 2.329 122.963 120.500 0.224 0.000 1.880 71 R HA -0.085 4.255 4.340 -0.000 0.000 0.387 71 R C -1.023 175.471 176.300 0.323 0.000 1.166 71 R CA 1.082 57.346 56.100 0.275 0.000 0.844 71 R CB -2.301 28.058 30.300 0.097 0.000 2.694 71 R HN 1.214 nan 8.270 nan 0.000 0.489 72 D N -0.473 120.256 120.400 0.550 0.000 10.654 72 D HA -0.096 4.544 4.640 -0.000 0.000 0.288 72 D C -0.185 175.905 176.300 -0.350 0.000 3.052 72 D CA 0.391 54.417 54.000 0.043 0.000 2.890 72 D CB -0.463 40.351 40.800 0.024 0.000 1.195 72 D HN 0.303 nan 8.370 nan 0.000 0.895 73 N N 1.416 119.808 118.700 -0.513 0.000 2.084 73 N HA -0.011 4.729 4.740 -0.000 0.000 0.188 73 N C 1.323 176.668 175.510 -0.275 0.000 1.078 73 N CA 0.966 53.717 53.050 -0.499 0.000 0.877 73 N CB -0.419 37.826 38.487 -0.403 0.000 1.051 73 N HN 0.769 nan 8.380 nan 0.000 0.440 74 E N 0.302 120.383 120.200 -0.198 0.000 3.022 74 E HA -0.402 3.948 4.350 -0.000 0.000 0.210 74 E C 1.575 178.081 176.600 -0.157 0.000 0.881 74 E CA 2.282 58.593 56.400 -0.147 0.000 1.524 74 E CB -0.861 28.769 29.700 -0.117 0.000 1.544 74 E HN 0.417 nan 8.360 nan 0.000 0.432 75 I N 0.451 120.932 120.570 -0.148 0.000 2.479 75 I HA -0.227 3.943 4.170 -0.000 0.000 0.258 75 I C 2.396 178.398 176.117 -0.192 0.000 1.165 75 I CA 1.417 62.626 61.300 -0.151 0.000 1.422 75 I CB -0.079 37.848 38.000 -0.122 0.000 1.087 75 I HN 0.278 nan 8.210 nan 0.000 0.441 76 V N 0.554 120.333 119.914 -0.225 0.000 2.788 76 V HA -0.078 4.042 4.120 -0.000 0.000 0.251 76 V C 2.500 178.341 176.094 -0.422 0.000 1.068 76 V CA 1.408 63.511 62.300 -0.327 0.000 1.090 76 V CB 0.007 31.668 31.823 -0.270 0.000 0.710 76 V HN 0.535 nan 8.190 nan 0.000 0.467 77 A N 0.330 122.996 122.820 -0.256 0.000 1.845 77 A HA -0.284 4.036 4.320 -0.000 0.000 0.215 77 A C 2.151 179.632 177.584 -0.172 0.000 1.195 77 A CA 2.391 54.327 52.037 -0.168 0.000 0.616 77 A CB -0.745 18.196 19.000 -0.098 0.000 0.832 77 A HN 0.548 nan 8.150 nan 0.000 0.443 78 K N -0.250 120.056 120.400 -0.157 0.000 2.071 78 K HA -0.207 4.113 4.320 -0.000 0.000 0.217 78 K C 1.762 178.264 176.600 -0.163 0.000 1.054 78 K CA 2.144 58.351 56.287 -0.133 0.000 0.937 78 K CB -0.706 31.713 32.500 -0.135 0.000 0.719 78 K HN 0.416 nan 8.250 nan 0.000 0.454 79 L N -0.452 120.599 121.223 -0.285 0.000 2.129 79 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 79 L C 0.649 177.376 176.870 -0.239 0.000 1.087 79 L CA 1.225 55.871 54.840 -0.322 0.000 0.757 79 L CB -0.118 41.678 42.059 -0.439 0.000 0.896 79 L HN 0.369 nan 8.230 nan 0.000 0.434 80 F N -4.593 115.353 119.950 -0.007 0.000 2.605 80 F HA 0.409 4.936 4.527 -0.000 0.000 0.391 80 F C 0.561 176.363 175.800 0.003 0.000 1.429 80 F CA -0.930 57.074 58.000 0.007 0.000 1.138 80 F CB -1.120 37.889 39.000 0.014 0.000 1.198 80 F HN -0.251 nan 8.300 nan 0.000 0.516 81 N N 0.919 119.691 118.700 0.120 0.000 2.591 81 N HA 0.118 4.858 4.740 -0.000 0.000 0.200 81 N C 1.307 176.859 175.510 0.071 0.000 1.040 81 N CA 1.394 54.496 53.050 0.087 0.000 0.911 81 N CB 0.439 38.944 38.487 0.031 0.000 1.259 81 N HN 0.489 nan 8.380 nan 0.000 0.438 82 E N -0.560 119.667 120.200 0.046 0.000 2.476 82 E HA 0.152 4.502 4.350 -0.000 0.000 0.193 82 E C 0.998 177.638 176.600 0.067 0.000 0.966 82 E CA -0.093 56.335 56.400 0.047 0.000 1.114 82 E CB -0.049 29.662 29.700 0.019 0.000 1.151 82 E HN -0.051 nan 8.360 nan 0.000 0.487 83 L N 1.826 123.070 121.223 0.035 0.000 2.450 83 L HA 0.017 4.357 4.340 -0.000 0.000 0.224 83 L C 1.638 178.569 176.870 0.102 0.000 1.149 83 L CA 1.431 56.293 54.840 0.037 0.000 0.816 83 L CB -0.626 41.394 42.059 -0.065 0.000 0.932 83 L HN 0.220 nan 8.230 nan 0.000 0.449 84 G N -0.261 108.617 108.800 0.130 0.000 2.679 84 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.214 84 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.214 84 G C -0.636 174.381 174.900 0.196 0.000 1.315 84 G CA 0.759 45.978 45.100 0.199 0.000 0.836 84 G HN 0.298 nan 8.290 nan 0.000 0.580 85 P HA -0.166 nan 4.420 nan 0.000 0.218 85 P C 1.850 179.249 177.300 0.166 0.000 1.152 85 P CA 1.196 64.374 63.100 0.130 0.000 0.857 85 P CB -0.118 31.642 31.700 0.099 0.000 0.787 86 R N -1.439 119.183 120.500 0.204 0.000 2.446 86 R HA -0.192 4.148 4.340 -0.000 0.000 0.206 86 R C 1.467 177.960 176.300 0.322 0.000 1.011 86 R CA 1.612 57.860 56.100 0.248 0.000 0.780 86 R CB -1.294 29.172 30.300 0.277 0.000 0.782 86 R HN 0.133 nan 8.270 nan 0.000 0.428 87 F N 0.899 120.949 119.950 0.166 0.000 2.777 87 F HA 0.295 4.822 4.527 -0.000 0.000 0.291 87 F C 0.530 176.244 175.800 -0.144 0.000 1.187 87 F CA -0.959 56.922 58.000 -0.199 0.000 1.406 87 F CB -0.200 38.276 39.000 -0.873 0.000 0.982 87 F HN 0.144 nan 8.300 nan 0.000 0.509 88 A N -0.670 122.226 122.820 0.127 0.000 2.305 88 A HA 0.193 4.513 4.320 -0.000 0.000 0.236 88 A C 1.730 179.281 177.584 -0.055 0.000 1.392 88 A CA 1.064 53.133 52.037 0.055 0.000 1.205 88 A CB -0.557 18.508 19.000 0.108 0.000 0.881 88 A HN 0.317 nan 8.150 nan 0.000 0.558 89 S N -1.448 114.131 115.700 -0.202 0.000 2.691 89 S HA 0.235 4.705 4.470 -0.000 0.000 0.258 89 S C 0.813 175.176 174.600 -0.396 0.000 1.078 89 S CA -0.212 57.856 58.200 -0.220 0.000 1.000 89 S CB 0.156 63.280 63.200 -0.127 0.000 0.942 89 S HN 0.520 nan 8.310 nan 0.000 0.521 90 R N 1.109 121.150 120.500 -0.765 0.000 2.782 90 R HA 0.757 5.097 4.340 -0.000 0.000 0.258 90 R C 0.896 176.905 176.300 -0.484 0.000 1.055 90 R CA 0.104 55.739 56.100 -0.774 0.000 1.065 90 R CB 0.539 29.983 30.300 -1.428 0.000 1.172 90 R HN 0.266 nan 8.270 nan 0.000 0.510 91 A N 0.634 123.270 122.820 -0.307 0.000 3.370 91 A HA 0.178 4.498 4.320 -0.000 0.000 0.144 91 A C 1.403 178.917 177.584 -0.116 0.000 1.018 91 A CA 1.223 53.165 52.037 -0.159 0.000 1.131 91 A CB -1.249 17.693 19.000 -0.096 0.000 1.121 91 A HN 0.666 nan 8.150 nan 0.000 0.590 92 G N -1.999 106.778 108.800 -0.039 0.000 2.832 92 G HA2 0.359 4.319 3.960 -0.000 0.000 0.187 92 G HA3 0.359 4.319 3.960 -0.000 0.000 0.187 92 G C 1.203 176.145 174.900 0.070 0.000 1.817 92 G CA 0.622 45.744 45.100 0.036 0.000 0.896 92 G HN 1.958 nan 8.290 nan 0.000 0.453 93 G N -0.508 108.346 108.800 0.091 0.000 2.386 93 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.286 93 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.286 93 G C 0.782 175.805 174.900 0.205 0.000 0.831 93 G CA 1.199 46.372 45.100 0.123 0.000 1.018 93 G HN 0.421 nan 8.290 nan 0.000 0.486 94 Y N 1.000 121.390 120.300 0.151 0.000 2.153 94 Y HA -0.007 4.543 4.550 -0.000 0.000 0.289 94 Y C 2.552 178.523 175.900 0.118 0.000 1.127 94 Y CA 1.710 59.934 58.100 0.207 0.000 1.131 94 Y CB -0.308 38.247 38.460 0.160 0.000 0.995 94 Y HN 0.489 nan 8.280 nan 0.000 0.505 95 T N -0.592 114.137 114.554 0.291 0.000 2.771 95 T HA 0.423 4.773 4.350 -0.000 0.000 0.290 95 T C -0.371 174.397 174.700 0.113 0.000 1.005 95 T CA -0.856 61.343 62.100 0.165 0.000 0.944 95 T CB 1.634 70.562 68.868 0.100 0.000 1.147 95 T HN 0.263 nan 8.240 nan 0.000 0.534 96 R N 0.173 120.718 120.500 0.075 0.000 2.560 96 R HA 0.431 4.771 4.340 -0.000 0.000 0.267 96 R C -1.457 174.871 176.300 0.047 0.000 1.150 96 R CA -0.877 55.255 56.100 0.053 0.000 0.997 96 R CB 1.094 31.417 30.300 0.038 0.000 1.250 96 R HN 0.832 nan 8.270 nan 0.000 0.433 97 I N 2.974 123.567 120.570 0.038 0.000 2.412 97 I HA 0.458 4.628 4.170 -0.000 0.000 0.296 97 I C -1.187 174.948 176.117 0.030 0.000 0.987 97 I CA -0.997 60.328 61.300 0.042 0.000 1.180 97 I CB 1.471 39.488 38.000 0.028 0.000 1.340 97 I HN 0.613 nan 8.210 nan 0.000 0.455 98 L N 5.444 126.698 121.223 0.052 0.000 2.401 98 L HA 0.393 4.733 4.340 -0.000 0.000 0.263 98 L C -0.278 176.596 176.870 0.005 0.000 1.004 98 L CA -0.872 53.967 54.840 -0.003 0.000 0.881 98 L CB 1.021 43.030 42.059 -0.084 0.000 1.219 98 L HN 0.469 nan 8.230 nan 0.000 0.441 99 K N 1.125 121.509 120.400 -0.026 0.000 2.062 99 K HA 0.030 4.350 4.320 -0.000 0.000 0.251 99 K C 0.835 177.385 176.600 -0.083 0.000 1.113 99 K CA 0.028 56.285 56.287 -0.051 0.000 1.096 99 K CB -0.110 32.348 32.500 -0.070 0.000 1.099 99 K HN 0.578 nan 8.250 nan 0.000 0.350 100 C N 1.566 120.844 119.300 -0.037 0.000 2.429 100 C HA -0.000 4.460 4.460 -0.000 0.000 0.277 100 C C 1.101 175.978 174.990 -0.188 0.000 1.262 100 C CA 1.350 60.343 59.018 -0.042 0.000 1.733 100 C CB -1.286 26.511 27.740 0.095 0.000 2.010 100 C HN 1.026 nan 8.230 nan 0.000 0.483 101 G N -0.083 108.496 108.800 -0.368 0.000 3.081 101 G HA2 0.002 3.962 3.960 -0.000 0.000 0.603 101 G HA3 0.002 3.962 3.960 -0.000 0.000 0.603 101 G C -0.257 174.143 174.900 -0.832 0.000 1.106 101 G CA -0.345 44.171 45.100 -0.972 0.000 1.001 101 G HN 0.826 nan 8.290 nan 0.000 0.445 102 F N -1.473 118.489 119.950 0.020 0.000 2.135 102 F HA -0.208 4.319 4.527 -0.000 0.000 0.500 102 F C 1.278 177.085 175.800 0.012 0.000 1.270 102 F CA 0.421 58.429 58.000 0.014 0.000 1.604 102 F CB -0.562 38.446 39.000 0.012 0.000 2.638 102 F HN 0.776 nan 8.300 nan 0.000 0.715 103 R N 3.230 123.836 120.500 0.177 0.000 2.223 103 R HA 0.581 4.921 4.340 -0.000 0.000 0.198 103 R C 0.709 177.056 176.300 0.078 0.000 0.984 103 R CA 1.083 57.236 56.100 0.088 0.000 1.018 103 R CB 0.153 30.486 30.300 0.055 0.000 0.945 103 R HN 1.886 nan 8.270 nan 0.000 0.479 104 A N -1.255 121.621 122.820 0.094 0.000 2.451 104 A HA 0.166 4.486 4.320 -0.000 0.000 0.273 104 A C 0.712 178.318 177.584 0.036 0.000 1.384 104 A CA 0.668 52.742 52.037 0.062 0.000 0.719 104 A CB -1.726 17.311 19.000 0.061 0.000 1.146 104 A HN 0.939 nan 8.150 nan 0.000 0.353 105 G N 0.297 109.114 108.800 0.029 0.000 3.514 105 G HA2 0.101 4.061 3.960 -0.000 0.000 0.197 105 G HA3 0.101 4.061 3.960 -0.000 0.000 0.197 105 G C 0.639 175.549 174.900 0.017 0.000 1.098 105 G CA 0.942 46.053 45.100 0.018 0.000 0.884 105 G HN 1.729 nan 8.290 nan 0.000 0.433 106 D N 0.496 120.912 120.400 0.026 0.000 2.479 106 D HA 0.102 4.742 4.640 -0.000 0.000 0.216 106 D C 0.673 176.994 176.300 0.035 0.000 1.110 106 D CA 0.755 54.771 54.000 0.027 0.000 0.841 106 D CB -0.332 40.485 40.800 0.028 0.000 1.040 106 D HN 0.465 nan 8.370 nan 0.000 0.505 107 N N 0.177 118.908 118.700 0.052 0.000 2.791 107 N HA -0.147 4.593 4.740 -0.000 0.000 0.250 107 N C -1.219 174.372 175.510 0.135 0.000 1.082 107 N CA 0.585 53.676 53.050 0.069 0.000 0.680 107 N CB -1.287 37.199 38.487 -0.001 0.000 0.918 107 N HN 0.440 nan 8.380 nan 0.000 0.555 108 A N 1.693 124.613 122.820 0.168 0.000 2.381 108 A HA 0.678 4.998 4.320 -0.000 0.000 0.299 108 A C -2.413 175.245 177.584 0.124 0.000 1.049 108 A CA -1.095 51.031 52.037 0.148 0.000 0.715 108 A CB 1.605 20.653 19.000 0.080 0.000 1.222 108 A HN 0.184 nan 8.150 nan 0.000 0.428 109 P HA -0.053 nan 4.420 nan 0.000 0.271 109 P C 0.055 177.327 177.300 -0.046 0.000 1.197 109 P CA 0.507 63.582 63.100 -0.042 0.000 0.777 109 P CB 0.414 32.102 31.700 -0.020 0.000 0.827 110 M N -0.486 119.065 119.600 -0.083 0.000 2.086 110 M HA 0.169 4.649 4.480 -0.000 0.000 0.301 110 M C 1.198 177.487 176.300 -0.018 0.000 1.034 110 M CA 0.176 55.447 55.300 -0.049 0.000 1.122 110 M CB -1.247 31.332 32.600 -0.036 0.000 1.969 110 M HN 0.551 nan 8.290 nan 0.000 0.670 111 A N 0.621 123.449 122.820 0.012 0.000 5.835 111 A HA -0.303 4.017 4.320 -0.000 0.000 0.405 111 A C 0.778 178.498 177.584 0.226 0.000 1.759 111 A CA 2.525 54.609 52.037 0.079 0.000 1.132 111 A CB -1.166 17.849 19.000 0.025 0.000 1.382 111 A HN 0.559 nan 8.150 nan 0.000 0.498 112 Y N -3.646 116.622 120.300 -0.054 0.000 2.773 112 Y HA 0.362 4.912 4.550 -0.000 0.000 0.263 112 Y C 0.487 176.360 175.900 -0.044 0.000 1.106 112 Y CA 0.266 58.336 58.100 -0.050 0.000 1.153 112 Y CB 0.544 38.977 38.460 -0.045 0.000 1.388 112 Y HN 0.911 nan 8.280 nan 0.000 0.514 113 I N 2.617 123.263 120.570 0.127 0.000 8.155 113 I HA -0.262 3.908 4.170 -0.000 0.000 0.126 113 I C -0.445 175.717 176.117 0.074 0.000 1.850 113 I CA 1.016 62.352 61.300 0.061 0.000 2.041 113 I CB -0.075 37.925 38.000 -0.000 0.000 3.776 113 I HN 0.455 nan 8.210 nan 0.000 0.170 114 E N 6.550 126.791 120.200 0.069 0.000 2.392 114 E HA 0.654 5.004 4.350 -0.000 0.000 0.269 114 E C 0.051 176.685 176.600 0.056 0.000 0.924 114 E CA -0.897 55.538 56.400 0.059 0.000 0.784 114 E CB 1.671 31.404 29.700 0.055 0.000 1.292 114 E HN 0.571 nan 8.360 nan 0.000 0.447 115 L N 0.062 121.315 121.223 0.051 0.000 2.769 115 L HA 0.478 4.818 4.340 -0.000 0.000 0.240 115 L C -0.709 176.225 176.870 0.108 0.000 1.163 115 L CA -0.663 54.237 54.840 0.101 0.000 0.962 115 L CB 0.435 42.499 42.059 0.008 0.000 1.258 115 L HN 0.274 nan 8.230 nan 0.000 0.513 116 V N 0.244 120.164 119.914 0.010 0.000 3.444 116 V HA -0.179 3.941 4.120 -0.000 0.000 0.446 116 V C -1.005 175.036 176.094 -0.089 0.000 0.680 116 V CA 1.110 63.356 62.300 -0.089 0.000 1.936 116 V CB -1.679 29.987 31.823 -0.262 0.000 2.391 116 V HN 0.782 nan 8.190 nan 0.000 0.491 117 D N 2.785 123.151 120.400 -0.057 0.000 2.661 117 D HA 0.850 5.490 4.640 -0.000 0.000 0.228 117 D C 0.390 176.670 176.300 -0.032 0.000 1.183 117 D CA -0.462 53.517 54.000 -0.036 0.000 0.844 117 D CB 2.039 42.834 40.800 -0.008 0.000 1.555 117 D HN 0.428 nan 8.370 nan 0.000 0.453 118 R N 0.487 120.972 120.500 -0.024 0.000 4.515 118 R HA 0.491 4.831 4.340 -0.000 0.000 0.095 118 R C -0.002 176.294 176.300 -0.008 0.000 0.665 118 R CA -0.433 55.656 56.100 -0.017 0.000 1.345 118 R CB 0.434 30.721 30.300 -0.022 0.000 1.556 118 R HN 0.281 nan 8.270 nan 0.000 0.411 119 S N -0.805 114.891 115.700 -0.006 0.000 2.655 119 S HA 0.272 4.742 4.470 -0.000 0.000 0.273 119 S C -1.933 172.670 174.600 0.005 0.000 1.177 119 S CA -0.865 57.335 58.200 0.001 0.000 0.918 119 S CB 1.527 64.727 63.200 0.000 0.000 1.217 119 S HN 0.306 nan 8.310 nan 0.000 0.492 120 E N 0.026 120.231 120.200 0.008 0.000 2.459 120 E HA 0.775 5.125 4.350 -0.000 0.000 0.275 120 E C -0.510 176.097 176.600 0.012 0.000 0.987 120 E CA -0.933 55.475 56.400 0.013 0.000 0.828 120 E CB 1.637 31.346 29.700 0.015 0.000 1.428 120 E HN 0.308 nan 8.360 nan 0.000 0.457 121 K N -0.659 119.750 120.400 0.014 0.000 1.702 121 K HA 0.677 4.997 4.320 -0.000 0.000 0.276 121 K C -1.747 174.861 176.600 0.014 0.000 0.624 121 K CA 0.098 56.392 56.287 0.012 0.000 0.378 121 K CB 1.079 33.585 32.500 0.010 0.000 2.180 121 K HN 0.650 nan 8.250 nan 0.000 0.753 122 A N 2.006 124.834 122.820 0.013 0.000 1.712 122 A HA 0.316 4.636 4.320 -0.000 0.000 0.257 122 A C -0.855 176.736 177.584 0.011 0.000 1.384 122 A CA -0.220 51.824 52.037 0.013 0.000 1.166 122 A CB 0.129 19.136 19.000 0.012 0.000 1.052 122 A HN 0.422 nan 8.150 nan 0.000 0.575 123 E N 0.697 120.904 120.200 0.011 0.000 2.504 123 E HA 0.862 5.212 4.350 -0.000 0.000 0.235 123 E C 0.415 177.021 176.600 0.010 0.000 0.827 123 E CA -0.312 56.094 56.400 0.010 0.000 0.903 123 E CB 1.865 31.570 29.700 0.009 0.000 1.622 123 E HN 0.994 nan 8.360 nan 0.000 0.392 124 A N 0.036 122.861 122.820 0.009 0.000 2.240 124 A HA 0.719 5.039 4.320 -0.000 0.000 0.292 124 A C -0.711 176.879 177.584 0.009 0.000 1.121 124 A CA 0.178 52.220 52.037 0.008 0.000 0.851 124 A CB 0.731 19.735 19.000 0.007 0.000 1.167 124 A HN 0.459 nan 8.150 nan 0.000 0.503 125 A N -0.946 121.879 122.820 0.009 0.000 2.330 125 A HA 0.761 5.081 4.320 -0.000 0.000 0.327 125 A C 0.209 177.798 177.584 0.008 0.000 1.155 125 A CA 0.169 52.212 52.037 0.010 0.000 0.803 125 A CB 0.813 19.819 19.000 0.011 0.000 1.208 125 A HN 2.038 nan 8.150 nan 0.000 0.477 126 A N 1.687 124.513 122.820 0.009 0.000 3.837 126 A HA 0.954 5.274 4.320 -0.000 0.000 0.167 126 A C -0.091 177.498 177.584 0.009 0.000 0.997 126 A CA 0.110 52.152 52.037 0.008 0.000 0.865 126 A CB 0.647 19.651 19.000 0.007 0.000 1.484 126 A HN 0.998 nan 8.150 nan 0.000 0.688 127 E N 0.000 120.205 120.200 0.008 0.000 2.725 127 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 127 E CA 0.000 56.405 56.400 0.009 0.000 0.976 127 E CB 0.000 29.704 29.700 0.006 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440