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 1ie4_1_C DATA FIRST_RESID 8 DATA SEQUENCE SKCPLMVKVL DAVRGSPAVD VAVKVFKKTA DGSWEPFASG KTAESGELHG DATA SEQUENCE LTTDEKFTEG VYRVELDTKS YWKALGISPF HEYAEVVFTA NDSGHRHYTI DATA SEQUENCE AALLSPYSYS TTAVVSNPQN 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.713 174.600 0.189 0.000 1.055 8 S CA 0.000 58.269 58.200 0.115 0.000 1.107 8 S CB 0.000 63.239 63.200 0.065 0.000 0.593 9 K N 0.436 120.869 120.400 0.054 0.000 2.102 9 K HA 0.347 4.667 4.320 0.000 0.000 0.206 9 K C 0.734 177.183 176.600 -0.252 0.000 1.031 9 K CA 0.660 56.936 56.287 -0.018 0.000 0.962 9 K CB -0.864 31.618 32.500 -0.030 0.000 0.811 9 K HN 0.601 nan 8.250 nan 0.000 0.453 10 C N 2.989 122.163 119.300 -0.209 0.000 2.653 10 C HA 0.108 4.568 4.460 0.000 0.000 0.421 10 C C -1.085 173.628 174.990 -0.461 0.000 1.334 10 C CA -1.174 57.688 59.018 -0.261 0.000 1.885 10 C CB 0.722 28.419 27.740 -0.071 0.000 2.645 10 C HN 0.290 nan 8.230 nan 0.000 0.601 11 P HA -0.014 nan 4.420 nan 0.000 0.217 11 P C -0.251 176.936 177.300 -0.187 0.000 1.150 11 P CA 0.948 63.867 63.100 -0.300 0.000 0.832 11 P CB 0.179 31.820 31.700 -0.098 0.000 0.787 12 L N -1.057 119.995 121.223 -0.284 0.000 2.446 12 L HA 0.483 4.823 4.340 0.000 0.000 0.268 12 L C -1.207 175.583 176.870 -0.133 0.000 0.975 12 L CA -0.470 54.224 54.840 -0.244 0.000 0.848 12 L CB 1.244 43.020 42.059 -0.472 0.000 1.225 12 L HN -0.202 nan 8.230 nan 0.000 0.410 13 M N 5.033 124.589 119.600 -0.073 0.000 2.321 13 M HA 0.583 5.063 4.480 0.000 0.000 0.315 13 M C -1.526 174.726 176.300 -0.080 0.000 1.052 13 M CA -0.576 54.677 55.300 -0.079 0.000 0.936 13 M CB 2.130 34.703 32.600 -0.046 0.000 1.639 13 M HN 0.298 nan 8.290 nan 0.000 0.433 14 V N 4.478 124.323 119.914 -0.115 0.000 2.487 14 V HA 0.518 4.638 4.120 0.000 0.000 0.298 14 V C -0.406 175.612 176.094 -0.127 0.000 1.028 14 V CA -0.834 61.409 62.300 -0.095 0.000 0.860 14 V CB 2.133 33.909 31.823 -0.078 0.000 0.991 14 V HN 0.748 nan 8.190 nan 0.000 0.427 15 K N 3.510 123.852 120.400 -0.096 0.000 2.426 15 K HA 0.792 5.112 4.320 0.000 0.000 0.254 15 K C -1.724 174.825 176.600 -0.085 0.000 0.936 15 K CA -0.488 55.740 56.287 -0.099 0.000 0.801 15 K CB 2.182 34.637 32.500 -0.074 0.000 1.139 15 K HN 0.495 nan 8.250 nan 0.000 0.424 16 V N 5.121 124.971 119.914 -0.107 0.000 2.487 16 V HA 0.453 4.573 4.120 0.000 0.000 0.298 16 V C -0.829 175.189 176.094 -0.126 0.000 1.028 16 V CA -0.991 61.233 62.300 -0.127 0.000 0.860 16 V CB 1.446 33.154 31.823 -0.192 0.000 0.991 16 V HN 0.639 nan 8.190 nan 0.000 0.427 17 L N 3.299 124.465 121.223 -0.094 0.000 2.333 17 L HA 0.642 4.982 4.340 0.000 0.000 0.269 17 L C -0.247 176.590 176.870 -0.054 0.000 1.010 17 L CA -0.082 54.723 54.840 -0.059 0.000 0.818 17 L CB 1.837 43.890 42.059 -0.010 0.000 1.306 17 L HN 0.653 nan 8.230 nan 0.000 0.430 18 D N 1.482 121.878 120.400 -0.006 0.000 2.392 18 D HA 0.393 5.033 4.640 0.000 0.000 0.228 18 D C 0.184 176.583 176.300 0.164 0.000 1.074 18 D CA -0.256 53.800 54.000 0.093 0.000 0.838 18 D CB 2.016 42.891 40.800 0.126 0.000 1.067 18 D HN 0.613 nan 8.370 nan 0.000 0.511 19 A N 3.260 126.210 122.820 0.215 0.000 2.238 19 A HA 0.078 4.398 4.320 0.000 0.000 0.208 19 A C 1.679 179.366 177.584 0.172 0.000 1.177 19 A CA 0.303 52.440 52.037 0.167 0.000 0.804 19 A CB 0.212 19.299 19.000 0.145 0.000 0.823 19 A HN 0.471 nan 8.150 nan 0.000 0.482 20 V N -0.708 119.355 119.914 0.249 0.000 2.575 20 V HA -0.035 4.085 4.120 0.000 0.000 0.242 20 V C 2.149 178.341 176.094 0.164 0.000 1.045 20 V CA 1.513 63.935 62.300 0.203 0.000 1.065 20 V CB -0.466 31.523 31.823 0.277 0.000 0.717 20 V HN 0.529 nan 8.190 nan 0.000 0.467 21 R N 0.362 120.972 120.500 0.184 0.000 2.362 21 R HA 0.354 4.694 4.340 0.000 0.000 0.227 21 R C 1.313 177.672 176.300 0.098 0.000 0.905 21 R CA 0.571 56.750 56.100 0.131 0.000 1.067 21 R CB 0.417 30.801 30.300 0.141 0.000 1.078 21 R HN 0.472 nan 8.270 nan 0.000 0.516 22 G N 2.095 110.955 108.800 0.100 0.000 2.350 22 G HA2 -0.302 3.658 3.960 0.000 0.000 0.298 22 G HA3 -0.302 3.658 3.960 0.000 0.000 0.298 22 G C -0.169 174.766 174.900 0.060 0.000 1.037 22 G CA 0.691 45.833 45.100 0.071 0.000 1.074 22 G HN 0.453 nan 8.290 nan 0.000 0.511 23 S N -1.712 114.028 115.700 0.066 0.000 2.596 23 S HA 0.822 5.292 4.470 0.000 0.000 0.270 23 S C -3.238 171.383 174.600 0.034 0.000 1.155 23 S CA -1.536 56.694 58.200 0.049 0.000 0.827 23 S CB 2.683 65.917 63.200 0.056 0.000 1.130 23 S HN 0.066 nan 8.310 nan 0.000 0.467 24 P HA 0.307 nan 4.420 nan 0.000 0.265 24 P C -0.821 176.467 177.300 -0.020 0.000 1.193 24 P CA 0.066 63.157 63.100 -0.015 0.000 0.765 24 P CB 0.295 31.989 31.700 -0.011 0.000 0.823 25 A N 4.316 127.068 122.820 -0.114 0.000 2.539 25 A HA 0.299 4.619 4.320 0.000 0.000 0.306 25 A C 0.124 177.641 177.584 -0.112 0.000 1.392 25 A CA -0.272 51.622 52.037 -0.238 0.000 1.060 25 A CB -0.678 17.899 19.000 -0.705 0.000 1.134 25 A HN 0.374 nan 8.150 nan 0.000 0.542 26 V N 2.705 122.657 119.914 0.062 0.000 2.649 26 V HA 0.257 4.377 4.120 0.000 0.000 0.292 26 V C 0.376 176.516 176.094 0.076 0.000 1.055 26 V CA -0.110 62.216 62.300 0.043 0.000 1.023 26 V CB 0.667 32.514 31.823 0.039 0.000 0.992 26 V HN 0.938 nan 8.190 nan 0.000 0.480 27 D N 1.538 121.948 120.400 0.018 0.000 2.775 27 D HA -0.130 4.510 4.640 0.000 0.000 0.235 27 D C -0.424 175.888 176.300 0.021 0.000 1.120 27 D CA 0.600 54.609 54.000 0.016 0.000 0.708 27 D CB -0.856 39.957 40.800 0.021 0.000 1.084 27 D HN 0.331 nan 8.370 nan 0.000 0.434 28 V N 0.236 120.132 119.914 -0.029 0.000 2.439 28 V HA 0.655 4.775 4.120 0.000 0.000 0.282 28 V C 0.997 177.058 176.094 -0.054 0.000 1.039 28 V CA -0.529 61.736 62.300 -0.058 0.000 0.913 28 V CB 1.746 33.469 31.823 -0.166 0.000 0.983 28 V HN 0.396 nan 8.190 nan 0.000 0.460 29 A N 5.517 128.314 122.820 -0.037 0.000 2.444 29 A HA 0.540 4.860 4.320 0.000 0.000 0.273 29 A C -0.272 177.283 177.584 -0.048 0.000 1.136 29 A CA -0.081 51.933 52.037 -0.039 0.000 0.799 29 A CB -0.060 18.925 19.000 -0.025 0.000 1.081 29 A HN 0.700 nan 8.150 nan 0.000 0.509 30 V N 4.981 124.861 119.914 -0.058 0.000 2.448 30 V HA 0.467 4.587 4.120 0.000 0.000 0.295 30 V C -0.370 175.677 176.094 -0.078 0.000 1.025 30 V CA -0.782 61.483 62.300 -0.058 0.000 0.859 30 V CB 1.631 33.417 31.823 -0.062 0.000 0.988 30 V HN 0.868 nan 8.190 nan 0.000 0.431 31 K N 3.944 124.292 120.400 -0.087 0.000 2.378 31 K HA 0.751 5.071 4.320 0.000 0.000 0.252 31 K C -1.317 175.143 176.600 -0.233 0.000 0.931 31 K CA -0.695 55.465 56.287 -0.213 0.000 0.794 31 K CB 2.746 35.117 32.500 -0.215 0.000 1.181 31 K HN 0.369 nan 8.250 nan 0.000 0.425 32 V N 3.312 123.036 119.914 -0.316 0.000 2.540 32 V HA 0.550 4.670 4.120 0.000 0.000 0.302 32 V C -0.836 175.110 176.094 -0.246 0.000 1.035 32 V CA -0.811 61.437 62.300 -0.088 0.000 0.873 32 V CB 0.878 32.818 31.823 0.195 0.000 0.992 32 V HN 0.569 nan 8.190 nan 0.000 0.428 33 F N 2.380 122.414 119.950 0.140 0.000 2.561 33 F HA 0.668 5.195 4.527 0.000 0.000 0.321 33 F C 0.070 175.963 175.800 0.155 0.000 1.065 33 F CA -0.803 57.290 58.000 0.156 0.000 0.934 33 F CB 2.090 41.093 39.000 0.006 0.000 1.215 33 F HN 0.275 nan 8.300 nan 0.000 0.471 34 K N 1.907 122.516 120.400 0.349 0.000 2.345 34 K HA 0.405 4.725 4.320 0.000 0.000 0.255 34 K C -1.061 175.548 176.600 0.015 0.000 0.934 34 K CA -0.983 55.256 56.287 -0.080 0.000 0.801 34 K CB 1.750 34.021 32.500 -0.382 0.000 1.137 34 K HN 0.558 nan 8.250 nan 0.000 0.424 35 K N 2.225 122.469 120.400 -0.260 0.000 2.368 35 K HA 0.074 4.394 4.320 0.000 0.000 0.282 35 K C -0.290 176.095 176.600 -0.359 0.000 1.035 35 K CA 0.015 55.961 56.287 -0.568 0.000 0.973 35 K CB 0.719 32.778 32.500 -0.737 0.000 0.957 35 K HN 0.666 nan 8.250 nan 0.000 0.474 36 T N 1.003 115.375 114.554 -0.304 0.000 2.862 36 T HA 0.445 4.795 4.350 0.000 0.000 0.276 36 T C 1.362 175.942 174.700 -0.200 0.000 0.974 36 T CA -0.319 61.664 62.100 -0.194 0.000 0.966 36 T CB 1.385 70.179 68.868 -0.124 0.000 1.072 36 T HN 0.502 nan 8.240 nan 0.000 0.538 37 A N 0.955 123.691 122.820 -0.140 0.000 1.948 37 A HA -0.113 4.207 4.320 0.000 0.000 0.220 37 A C 1.653 179.160 177.584 -0.129 0.000 1.177 37 A CA 2.020 53.983 52.037 -0.123 0.000 0.636 37 A CB -1.267 17.681 19.000 -0.085 0.000 0.815 37 A HN 0.988 nan 8.150 nan 0.000 0.449 38 D N -2.782 117.541 120.400 -0.128 0.000 2.325 38 D HA 0.358 4.998 4.640 0.000 0.000 0.225 38 D C 1.069 177.271 176.300 -0.163 0.000 1.096 38 D CA 0.764 54.691 54.000 -0.121 0.000 0.844 38 D CB -0.433 40.313 40.800 -0.090 0.000 0.925 38 D HN 0.700 nan 8.370 nan 0.000 0.513 39 G N 0.099 108.758 108.800 -0.235 0.000 2.179 39 G HA2 -0.323 3.637 3.960 0.000 0.000 0.260 39 G HA3 -0.323 3.637 3.960 0.000 0.000 0.260 39 G C 0.571 175.202 174.900 -0.449 0.000 0.977 39 G CA 0.445 45.345 45.100 -0.333 0.000 0.641 39 G HN 0.825 nan 8.290 nan 0.000 0.533 40 S N -1.030 114.472 115.700 -0.329 0.000 2.608 40 S HA 0.522 4.992 4.470 0.000 0.000 0.261 40 S C -0.136 174.229 174.600 -0.392 0.000 1.314 40 S CA -0.116 57.916 58.200 -0.279 0.000 0.992 40 S CB 0.905 64.036 63.200 -0.116 0.000 0.935 40 S HN 0.519 nan 8.310 nan 0.000 0.564 41 W N 0.450 121.703 121.300 -0.077 0.000 2.318 41 W HA 0.450 5.110 4.660 -0.000 0.000 0.315 41 W C 0.210 176.738 176.519 0.016 0.000 1.033 41 W CA -0.495 56.803 57.345 -0.079 0.000 1.275 41 W CB 1.005 30.329 29.460 -0.225 0.000 1.250 41 W HN 0.769 nan 8.180 nan 0.000 0.421 42 E N 6.117 126.535 120.200 0.364 0.000 2.151 42 E HA 0.307 4.657 4.350 0.000 0.000 0.275 42 E C -2.127 174.761 176.600 0.480 0.000 0.936 42 E CA -2.513 54.079 56.400 0.320 0.000 0.777 42 E CB 1.570 31.379 29.700 0.182 0.000 1.108 42 E HN 0.004 nan 8.360 nan 0.000 0.401 43 P HA -0.038 nan 4.420 nan 0.000 0.267 43 P C -0.515 176.896 177.300 0.185 0.000 1.209 43 P CA 0.206 63.452 63.100 0.242 0.000 0.763 43 P CB 0.487 32.274 31.700 0.144 0.000 0.816 44 F N 3.995 123.909 119.950 -0.059 0.000 2.315 44 F HA 0.463 4.990 4.527 -0.000 0.000 0.284 44 F C 0.617 176.404 175.800 -0.021 0.000 1.049 44 F CA 0.945 58.962 58.000 0.029 0.000 1.323 44 F CB 0.221 39.312 39.000 0.153 0.000 1.113 44 F HN 0.486 nan 8.300 nan 0.000 0.544 45 A N -0.823 121.929 122.820 -0.113 0.000 2.540 45 A HA 0.649 4.969 4.320 0.000 0.000 0.291 45 A C -1.047 176.434 177.584 -0.172 0.000 1.083 45 A CA 0.040 51.949 52.037 -0.214 0.000 0.650 45 A CB 0.515 19.337 19.000 -0.295 0.000 1.292 45 A HN 0.641 nan 8.150 nan 0.000 0.435 46 S N -1.271 114.339 115.700 -0.150 0.000 2.611 46 S HA 0.910 5.380 4.470 0.000 0.000 0.270 46 S C -0.199 174.342 174.600 -0.098 0.000 1.131 46 S CA 0.418 58.539 58.200 -0.132 0.000 0.826 46 S CB 0.823 63.930 63.200 -0.155 0.000 1.095 46 S HN 2.707 nan 8.310 nan 0.000 0.461 47 G N 0.562 109.312 108.800 -0.083 0.000 2.604 47 G HA2 0.686 4.646 3.960 0.000 0.000 0.242 47 G HA3 0.686 4.646 3.960 0.000 0.000 0.242 47 G C -2.197 172.667 174.900 -0.060 0.000 1.208 47 G CA -0.871 44.189 45.100 -0.067 0.000 0.912 47 G HN 0.801 nan 8.290 nan 0.000 0.502 48 K N 0.447 120.814 120.400 -0.055 0.000 2.543 48 K HA 0.508 4.828 4.320 0.000 0.000 0.255 48 K C -0.688 175.877 176.600 -0.058 0.000 0.934 48 K CA -0.691 55.565 56.287 -0.051 0.000 0.810 48 K CB 2.245 34.724 32.500 -0.036 0.000 1.315 48 K HN 0.815 nan 8.250 nan 0.000 0.433 49 T N -0.408 114.104 114.554 -0.070 0.000 2.930 49 T HA 0.438 4.788 4.350 0.000 0.000 0.306 49 T C 0.573 175.242 174.700 -0.053 0.000 1.045 49 T CA -0.684 61.367 62.100 -0.082 0.000 1.134 49 T CB 1.139 69.945 68.868 -0.103 0.000 0.961 49 T HN 0.594 nan 8.240 nan 0.000 0.545 50 A N 2.197 124.988 122.820 -0.048 0.000 2.301 50 A HA 0.444 4.764 4.320 0.000 0.000 0.287 50 A C 1.650 179.226 177.584 -0.013 0.000 1.274 50 A CA -0.666 51.360 52.037 -0.018 0.000 0.865 50 A CB -0.033 18.970 19.000 0.005 0.000 1.324 50 A HN 0.860 nan 8.150 nan 0.000 0.508 51 E N 0.264 120.464 120.200 0.000 0.000 2.219 51 E HA -0.161 4.189 4.350 0.000 0.000 0.198 51 E C 2.053 178.654 176.600 0.002 0.000 0.998 51 E CA 1.757 58.160 56.400 0.004 0.000 0.818 51 E CB -0.501 29.204 29.700 0.008 0.000 0.741 51 E HN 0.683 nan 8.360 nan 0.000 0.477 52 S N -1.143 114.557 115.700 0.001 0.000 2.593 52 S HA 0.227 4.697 4.470 0.000 0.000 0.217 52 S C 1.569 176.153 174.600 -0.028 0.000 0.966 52 S CA 0.557 58.756 58.200 -0.002 0.000 0.914 52 S CB 0.301 63.513 63.200 0.020 0.000 0.776 52 S HN 0.299 nan 8.310 nan 0.000 0.523 53 G N 0.532 109.305 108.800 -0.046 0.000 2.148 53 G HA2 -0.238 3.722 3.960 0.000 0.000 0.254 53 G HA3 -0.238 3.722 3.960 0.000 0.000 0.254 53 G C -0.266 174.568 174.900 -0.111 0.000 0.981 53 G CA 0.277 45.331 45.100 -0.077 0.000 0.670 53 G HN 0.614 nan 8.290 nan 0.000 0.528 54 E N -0.901 119.219 120.200 -0.135 0.000 2.222 54 E HA 0.733 5.083 4.350 0.000 0.000 0.267 54 E C -0.414 176.003 176.600 -0.304 0.000 0.963 54 E CA -0.885 55.363 56.400 -0.253 0.000 0.837 54 E CB 2.152 31.642 29.700 -0.350 0.000 1.183 54 E HN 0.156 nan 8.360 nan 0.000 0.403 55 L N 2.795 123.794 121.223 -0.374 0.000 2.343 55 L HA 0.359 4.699 4.340 0.000 0.000 0.278 55 L C -1.299 175.366 176.870 -0.342 0.000 0.996 55 L CA -0.638 54.042 54.840 -0.267 0.000 0.831 55 L CB 0.762 42.726 42.059 -0.159 0.000 1.232 55 L HN 0.558 nan 8.230 nan 0.000 0.413 56 H N 3.441 122.477 119.070 -0.058 0.000 2.489 56 H HA 0.441 4.997 4.556 0.000 0.000 0.343 56 H C 0.520 175.806 175.328 -0.071 0.000 1.086 56 H CA 0.131 56.140 56.048 -0.065 0.000 1.198 56 H CB 2.183 31.912 29.762 -0.056 0.000 1.490 56 H HN 0.832 nan 8.280 nan 0.000 0.504 57 G N 2.989 111.819 108.800 0.049 0.000 2.215 57 G HA2 -0.201 3.759 3.960 0.000 0.000 0.198 57 G HA3 -0.201 3.759 3.960 0.000 0.000 0.198 57 G C 0.855 175.719 174.900 -0.061 0.000 1.047 57 G CA 0.135 45.225 45.100 -0.017 0.000 0.747 57 G HN 0.579 nan 8.290 nan 0.000 0.495 58 L N -0.913 120.262 121.223 -0.079 0.000 2.095 58 L HA 0.288 4.628 4.340 0.000 0.000 0.204 58 L C 1.495 178.277 176.870 -0.146 0.000 1.080 58 L CA 1.887 56.663 54.840 -0.108 0.000 0.759 58 L CB 0.208 42.215 42.059 -0.087 0.000 0.914 58 L HN 0.464 nan 8.230 nan 0.000 0.439 59 T N -1.427 113.055 114.554 -0.119 0.000 2.885 59 T HA 0.328 4.678 4.350 0.000 0.000 0.322 59 T C -0.562 174.124 174.700 -0.023 0.000 1.387 59 T CA -0.600 61.454 62.100 -0.076 0.000 1.041 59 T CB 1.443 70.344 68.868 0.055 0.000 1.287 59 T HN 0.152 nan 8.240 nan 0.000 0.491 60 T N 1.201 115.780 114.554 0.041 0.000 2.881 60 T HA 0.400 4.750 4.350 0.000 0.000 0.278 60 T C 0.843 175.642 174.700 0.166 0.000 0.982 60 T CA -0.657 61.479 62.100 0.059 0.000 0.989 60 T CB 0.802 69.700 68.868 0.050 0.000 1.058 60 T HN 0.541 nan 8.240 nan 0.000 0.529 61 D N -0.092 120.388 120.400 0.132 0.000 2.178 61 D HA -0.104 4.536 4.640 0.000 0.000 0.202 61 D C 1.805 178.223 176.300 0.196 0.000 0.974 61 D CA 1.047 55.135 54.000 0.148 0.000 0.841 61 D CB 0.051 40.793 40.800 -0.097 0.000 0.953 61 D HN 0.844 nan 8.370 nan 0.000 0.478 62 E N 1.172 121.462 120.200 0.150 0.000 2.031 62 E HA -0.205 4.145 4.350 0.000 0.000 0.193 62 E C 2.044 178.794 176.600 0.250 0.000 0.994 62 E CA 1.064 57.565 56.400 0.169 0.000 0.800 62 E CB 0.124 29.888 29.700 0.107 0.000 0.752 62 E HN 0.049 nan 8.360 nan 0.000 0.447 63 K N -0.321 120.239 120.400 0.267 0.000 2.097 63 K HA -0.136 4.184 4.320 0.000 0.000 0.205 63 K C 0.622 177.580 176.600 0.597 0.000 1.050 63 K CA 0.485 56.979 56.287 0.345 0.000 0.938 63 K CB -0.176 32.458 32.500 0.222 0.000 0.718 63 K HN 0.094 nan 8.250 nan 0.000 0.442 64 F N 3.623 123.837 119.950 0.439 0.000 2.677 64 F HA 0.017 4.544 4.527 -0.000 0.000 0.358 64 F C 0.089 176.079 175.800 0.315 0.000 1.266 64 F CA -0.166 58.080 58.000 0.411 0.000 1.262 64 F CB -0.960 38.241 39.000 0.334 0.000 1.684 64 F HN -0.019 nan 8.300 nan 0.000 0.671 65 T N 0.228 114.897 114.554 0.192 0.000 2.816 65 T HA 0.168 4.518 4.350 0.000 0.000 0.282 65 T C 0.205 174.800 174.700 -0.175 0.000 0.993 65 T CA -0.967 61.135 62.100 0.004 0.000 0.994 65 T CB 0.941 69.850 68.868 0.068 0.000 1.025 65 T HN 0.562 nan 8.240 nan 0.000 0.529 66 E N -0.063 120.018 120.200 -0.199 0.000 2.452 66 E HA 0.415 4.765 4.350 0.000 0.000 0.261 66 E C 0.306 176.826 176.600 -0.132 0.000 0.987 66 E CA 0.250 56.538 56.400 -0.187 0.000 0.926 66 E CB -0.475 29.140 29.700 -0.142 0.000 0.934 66 E HN 1.081 nan 8.360 nan 0.000 0.452 67 G N 1.429 110.158 108.800 -0.119 0.000 2.337 67 G HA2 0.111 4.071 3.960 0.000 0.000 0.298 67 G HA3 0.111 4.071 3.960 0.000 0.000 0.298 67 G C -1.333 173.426 174.900 -0.235 0.000 1.335 67 G CA -0.516 44.456 45.100 -0.214 0.000 0.875 67 G HN 0.480 nan 8.290 nan 0.000 0.579 68 V N 0.768 120.487 119.914 -0.326 0.000 2.498 68 V HA 0.562 4.682 4.120 0.000 0.000 0.279 68 V C -0.415 175.419 176.094 -0.432 0.000 1.048 68 V CA -0.062 62.086 62.300 -0.253 0.000 0.967 68 V CB 0.452 32.185 31.823 -0.150 0.000 0.988 68 V HN 0.578 nan 8.190 nan 0.000 0.473 69 Y N 3.404 123.466 120.300 -0.397 0.000 2.587 69 Y HA 0.728 5.278 4.550 0.000 0.000 0.337 69 Y C 0.327 176.076 175.900 -0.252 0.000 1.065 69 Y CA -0.947 56.927 58.100 -0.376 0.000 1.126 69 Y CB 1.876 39.895 38.460 -0.734 0.000 1.279 69 Y HN 0.492 nan 8.280 nan 0.000 0.489 70 R N 1.290 121.807 120.500 0.029 0.000 2.502 70 R HA 0.669 5.009 4.340 0.000 0.000 0.298 70 R C -2.488 173.873 176.300 0.101 0.000 1.018 70 R CA -0.504 55.557 56.100 -0.064 0.000 0.899 70 R CB 1.275 31.223 30.300 -0.588 0.000 1.181 70 R HN 0.553 nan 8.270 nan 0.000 0.444 71 V N 4.032 124.037 119.914 0.151 0.000 2.370 71 V HA 0.332 4.452 4.120 0.000 0.000 0.283 71 V C -0.208 175.956 176.094 0.117 0.000 1.023 71 V CA -0.546 61.847 62.300 0.155 0.000 0.857 71 V CB 1.447 33.394 31.823 0.208 0.000 0.985 71 V HN 0.743 nan 8.190 nan 0.000 0.443 72 E N 4.623 124.881 120.200 0.097 0.000 2.155 72 E HA 0.499 4.849 4.350 0.000 0.000 0.264 72 E C -1.780 174.844 176.600 0.040 0.000 0.886 72 E CA -0.803 55.648 56.400 0.086 0.000 0.752 72 E CB 1.535 31.281 29.700 0.077 0.000 1.133 72 E HN 0.472 nan 8.360 nan 0.000 0.414 73 L N 4.283 125.526 121.223 0.034 0.000 2.272 73 L HA 0.197 4.537 4.340 0.000 0.000 0.289 73 L C -0.026 176.848 176.870 0.007 0.000 1.032 73 L CA -0.459 54.371 54.840 -0.016 0.000 0.810 73 L CB 1.300 43.320 42.059 -0.064 0.000 1.205 73 L HN 0.479 nan 8.230 nan 0.000 0.422 74 D N 1.255 121.655 120.400 -0.000 0.000 2.498 74 D HA 0.016 4.656 4.640 0.000 0.000 0.229 74 D C 1.298 177.611 176.300 0.021 0.000 1.188 74 D CA 0.196 54.215 54.000 0.033 0.000 1.028 74 D CB 0.574 41.383 40.800 0.015 0.000 1.087 74 D HN 0.693 nan 8.370 nan 0.000 0.510 75 T N 0.307 114.875 114.554 0.023 0.000 2.904 75 T HA -0.161 4.189 4.350 0.000 0.000 0.267 75 T C 1.801 176.592 174.700 0.153 0.000 1.059 75 T CA 0.737 62.848 62.100 0.018 0.000 1.137 75 T CB -0.032 68.836 68.868 0.000 0.000 0.879 75 T HN 0.303 nan 8.240 nan 0.000 0.467 76 K N 1.095 121.598 120.400 0.172 0.000 2.057 76 K HA -0.062 4.258 4.320 0.000 0.000 0.207 76 K C 2.533 179.232 176.600 0.164 0.000 1.049 76 K CA 1.403 57.809 56.287 0.199 0.000 0.931 76 K CB -0.290 32.293 32.500 0.139 0.000 0.714 76 K HN 0.293 nan 8.250 nan 0.000 0.440 77 S N -0.176 115.585 115.700 0.103 0.000 2.383 77 S HA -0.136 4.334 4.470 0.000 0.000 0.227 77 S C 1.484 176.109 174.600 0.041 0.000 1.026 77 S CA 0.944 59.183 58.200 0.064 0.000 0.981 77 S CB -0.393 62.831 63.200 0.039 0.000 0.818 77 S HN 0.406 nan 8.310 nan 0.000 0.472 78 Y N 0.962 121.181 120.300 -0.134 0.000 2.070 78 Y HA -0.224 4.326 4.550 0.000 0.000 0.280 78 Y C 1.859 177.606 175.900 -0.256 0.000 1.148 78 Y CA 1.567 59.491 58.100 -0.293 0.000 1.125 78 Y CB -0.591 37.535 38.460 -0.556 0.000 0.975 78 Y HN 0.307 nan 8.280 nan 0.000 0.492 79 W N 0.140 121.514 121.300 0.123 0.000 2.388 79 W HA -0.117 4.543 4.660 0.000 0.000 0.294 79 W C 2.376 178.881 176.519 -0.022 0.000 1.212 79 W CA 0.875 58.241 57.345 0.035 0.000 1.271 79 W CB -0.269 29.265 29.460 0.123 0.000 1.126 79 W HN -0.105 nan 8.180 nan 0.000 0.535 80 K N 0.775 121.296 120.400 0.201 0.000 2.103 80 K HA -0.130 4.190 4.320 0.000 0.000 0.207 80 K C 2.089 178.714 176.600 0.042 0.000 1.048 80 K CA 1.626 57.980 56.287 0.112 0.000 0.930 80 K CB -0.744 31.807 32.500 0.085 0.000 0.716 80 K HN 0.075 nan 8.250 nan 0.000 0.444 81 A N -0.054 122.751 122.820 -0.024 0.000 2.015 81 A HA -0.041 4.279 4.320 0.000 0.000 0.219 81 A C 1.771 179.317 177.584 -0.063 0.000 1.163 81 A CA 1.073 53.072 52.037 -0.064 0.000 0.646 81 A CB -0.410 18.516 19.000 -0.122 0.000 0.806 81 A HN 0.256 nan 8.150 nan 0.000 0.448 82 L N -1.430 119.756 121.223 -0.062 0.000 2.591 82 L HA 0.241 4.581 4.340 0.000 0.000 0.228 82 L C 1.594 178.491 176.870 0.045 0.000 1.133 82 L CA 0.508 55.336 54.840 -0.019 0.000 0.880 82 L CB -0.177 41.881 42.059 -0.003 0.000 1.033 82 L HN 0.536 nan 8.230 nan 0.000 0.450 83 G N 0.772 109.606 108.800 0.057 0.000 2.157 83 G HA2 -0.251 3.709 3.960 0.000 0.000 0.239 83 G HA3 -0.251 3.709 3.960 0.000 0.000 0.239 83 G C 0.138 175.089 174.900 0.085 0.000 0.982 83 G CA -0.282 44.854 45.100 0.060 0.000 0.650 83 G HN 0.267 nan 8.290 nan 0.000 0.527 84 I N 1.156 121.807 120.570 0.136 0.000 2.392 84 I HA 0.511 4.681 4.170 0.000 0.000 0.295 84 I C 0.449 176.653 176.117 0.146 0.000 0.985 84 I CA -0.607 60.774 61.300 0.135 0.000 1.221 84 I CB 1.961 40.059 38.000 0.164 0.000 1.366 84 I HN 0.104 nan 8.210 nan 0.000 0.467 85 S N 7.826 123.585 115.700 0.098 0.000 2.461 85 S HA 0.455 4.925 4.470 0.000 0.000 0.322 85 S C -2.001 172.624 174.600 0.042 0.000 1.063 85 S CA -1.435 56.816 58.200 0.086 0.000 1.120 85 S CB 0.439 63.682 63.200 0.072 0.000 0.968 85 S HN 0.390 nan 8.310 nan 0.000 0.467 86 P HA 0.213 nan 4.420 nan 0.000 0.279 86 P C 0.402 177.571 177.300 -0.219 0.000 1.282 86 P CA -0.577 62.461 63.100 -0.103 0.000 0.788 86 P CB 0.549 32.331 31.700 0.137 0.000 1.139 87 F N 0.141 119.737 119.950 -0.591 0.000 2.148 87 F HA 0.081 4.608 4.527 -0.000 0.000 0.285 87 F C 1.091 176.640 175.800 -0.418 0.000 1.092 87 F CA 0.818 58.389 58.000 -0.715 0.000 1.218 87 F CB -1.107 37.248 39.000 -1.074 0.000 1.059 87 F HN 0.257 nan 8.300 nan 0.000 0.490 88 H N 1.115 120.111 119.070 -0.123 0.000 2.707 88 H HA 0.101 4.657 4.556 0.000 0.000 0.359 88 H C 1.262 176.493 175.328 -0.162 0.000 1.113 88 H CA 0.293 56.227 56.048 -0.191 0.000 1.422 88 H CB 0.428 30.147 29.762 -0.072 0.000 1.443 88 H HN 0.173 nan 8.280 nan 0.000 0.591 89 E N 1.758 121.892 120.200 -0.109 0.000 2.152 89 E HA -0.062 4.288 4.350 0.000 0.000 0.192 89 E C -0.334 176.389 176.600 0.205 0.000 0.983 89 E CA 0.978 57.396 56.400 0.029 0.000 0.818 89 E CB 0.164 29.911 29.700 0.079 0.000 0.758 89 E HN 0.723 nan 8.360 nan 0.000 0.467 90 Y N -3.234 117.058 120.300 -0.013 0.000 2.702 90 Y HA 0.621 5.171 4.550 -0.000 0.000 0.336 90 Y C -1.191 174.600 175.900 -0.181 0.000 1.203 90 Y CA -1.492 56.565 58.100 -0.072 0.000 1.072 90 Y CB 0.625 39.053 38.460 -0.054 0.000 1.327 90 Y HN -0.141 nan 8.280 nan 0.000 0.456 91 A N 1.192 123.907 122.820 -0.175 0.000 2.312 91 A HA 0.734 5.054 4.320 0.000 0.000 0.326 91 A C -0.868 176.687 177.584 -0.049 0.000 1.172 91 A CA -0.516 51.240 52.037 -0.469 0.000 0.821 91 A CB 1.394 19.995 19.000 -0.666 0.000 1.166 91 A HN 0.775 nan 8.150 nan 0.000 0.493 92 E N 1.186 121.406 120.200 0.033 0.000 2.308 92 E HA 0.558 4.908 4.350 0.000 0.000 0.275 92 E C -1.977 174.719 176.600 0.161 0.000 0.890 92 E CA -0.496 55.989 56.400 0.140 0.000 0.754 92 E CB 2.115 31.930 29.700 0.193 0.000 1.207 92 E HN 0.406 nan 8.360 nan 0.000 0.426 93 V N 4.353 124.367 119.914 0.165 0.000 2.443 93 V HA 0.381 4.501 4.120 0.000 0.000 0.293 93 V C -0.557 175.696 176.094 0.266 0.000 1.021 93 V CA -0.794 61.633 62.300 0.211 0.000 0.848 93 V CB 1.471 33.419 31.823 0.208 0.000 0.998 93 V HN 0.482 nan 8.190 nan 0.000 0.424 94 V N 5.899 125.960 119.914 0.245 0.000 2.459 94 V HA 0.783 4.903 4.120 0.000 0.000 0.295 94 V C -0.454 175.832 176.094 0.320 0.000 1.029 94 V CA -0.573 61.855 62.300 0.214 0.000 0.874 94 V CB 1.078 32.995 31.823 0.157 0.000 0.985 94 V HN 0.831 nan 8.190 nan 0.000 0.438 95 F N 0.739 120.765 119.950 0.127 0.000 2.686 95 F HA 0.807 5.334 4.527 -0.000 0.000 0.311 95 F C -0.508 175.348 175.800 0.094 0.000 1.128 95 F CA -0.876 57.178 58.000 0.090 0.000 0.946 95 F CB 1.399 40.426 39.000 0.044 0.000 1.336 95 F HN 0.269 nan 8.300 nan 0.000 0.457 96 T N 1.806 116.466 114.554 0.177 0.000 2.837 96 T HA 0.784 5.134 4.350 0.000 0.000 0.285 96 T C -0.513 174.267 174.700 0.133 0.000 0.984 96 T CA -0.176 61.961 62.100 0.062 0.000 1.049 96 T CB 1.240 70.148 68.868 0.067 0.000 0.947 96 T HN 0.956 nan 8.240 nan 0.000 0.472 97 A N 3.131 125.950 122.820 -0.001 0.000 2.414 97 A HA 0.692 5.012 4.320 0.000 0.000 0.306 97 A C 0.411 177.914 177.584 -0.135 0.000 1.054 97 A CA -0.885 51.101 52.037 -0.085 0.000 0.724 97 A CB 0.613 19.364 19.000 -0.415 0.000 1.267 97 A HN 0.817 nan 8.150 nan 0.000 0.418 98 N N 0.973 119.672 118.700 -0.002 0.000 2.741 98 N HA -0.205 4.535 4.740 0.000 0.000 0.251 98 N C 0.470 175.927 175.510 -0.090 0.000 1.112 98 N CA 1.370 54.353 53.050 -0.112 0.000 0.750 98 N CB -0.871 37.344 38.487 -0.454 0.000 1.119 98 N HN 0.959 nan 8.380 nan 0.000 0.561 99 D N -0.434 119.953 120.400 -0.022 0.000 2.183 99 D HA -0.051 4.589 4.640 0.000 0.000 0.203 99 D C 1.586 177.883 176.300 -0.005 0.000 0.969 99 D CA 1.519 55.507 54.000 -0.020 0.000 0.842 99 D CB -0.266 40.534 40.800 0.001 0.000 0.957 99 D HN 0.322 nan 8.370 nan 0.000 0.484 100 S N -0.565 115.145 115.700 0.018 0.000 2.339 100 S HA 0.367 4.837 4.470 0.000 0.000 0.213 100 S C 0.966 175.574 174.600 0.012 0.000 1.033 100 S CA 0.852 59.064 58.200 0.020 0.000 0.950 100 S CB -0.111 63.111 63.200 0.036 0.000 0.893 100 S HN 0.561 nan 8.310 nan 0.000 0.492 101 G N -0.421 108.389 108.800 0.018 0.000 2.608 101 G HA2 0.419 4.379 3.960 0.000 0.000 0.291 101 G HA3 0.419 4.379 3.960 0.000 0.000 0.291 101 G C -1.826 173.097 174.900 0.039 0.000 1.425 101 G CA -0.734 44.380 45.100 0.024 0.000 0.787 101 G HN 0.339 nan 8.290 nan 0.000 0.484 102 H N 1.332 120.425 119.070 0.037 0.000 3.026 102 H HA 0.295 4.851 4.556 0.000 0.000 0.289 102 H C 0.234 175.579 175.328 0.028 0.000 1.022 102 H CA 0.482 56.570 56.048 0.066 0.000 1.477 102 H CB 0.544 30.348 29.762 0.069 0.000 1.510 102 H HN 0.215 nan 8.280 nan 0.000 0.535 103 R N 2.780 123.442 120.500 0.271 0.000 2.888 103 R HA 0.337 4.677 4.340 0.000 0.000 0.266 103 R C -0.441 175.980 176.300 0.202 0.000 1.020 103 R CA -0.843 55.267 56.100 0.018 0.000 0.963 103 R CB 1.261 31.386 30.300 -0.292 0.000 1.197 103 R HN 0.728 nan 8.270 nan 0.000 0.481 104 H N 0.576 119.581 119.070 -0.108 0.000 2.476 104 H HA 0.369 4.925 4.556 -0.000 0.000 0.328 104 H C -0.740 174.463 175.328 -0.210 0.000 1.073 104 H CA -0.453 55.591 56.048 -0.006 0.000 1.229 104 H CB 1.246 31.008 29.762 0.000 0.000 1.432 104 H HN 0.324 nan 8.280 nan 0.000 0.477 105 Y N 1.194 121.593 120.300 0.165 0.000 2.446 105 Y HA 0.295 4.845 4.550 0.000 0.000 0.338 105 Y C 0.297 176.171 175.900 -0.043 0.000 1.055 105 Y CA -0.707 57.412 58.100 0.033 0.000 1.101 105 Y CB 2.071 40.528 38.460 -0.005 0.000 1.221 105 Y HN 0.487 nan 8.280 nan 0.000 0.460 106 T N 4.521 119.118 114.554 0.072 0.000 2.847 106 T HA 0.514 4.864 4.350 0.000 0.000 0.291 106 T C -0.516 174.175 174.700 -0.016 0.000 0.998 106 T CA -0.510 61.596 62.100 0.010 0.000 0.967 106 T CB 0.264 69.131 68.868 -0.002 0.000 0.954 106 T HN 0.385 nan 8.240 nan 0.000 0.441 107 I N 3.235 123.782 120.570 -0.038 0.000 2.337 107 I HA 0.524 4.694 4.170 0.000 0.000 0.285 107 I C 0.506 176.603 176.117 -0.033 0.000 1.041 107 I CA -0.771 60.498 61.300 -0.050 0.000 1.199 107 I CB 0.841 38.806 38.000 -0.058 0.000 1.370 107 I HN 0.625 nan 8.210 nan 0.000 0.470 108 A N 5.546 128.352 122.820 -0.023 0.000 2.306 108 A HA 0.904 5.224 4.320 0.000 0.000 0.314 108 A C -0.257 177.327 177.584 0.000 0.000 1.164 108 A CA -0.370 51.656 52.037 -0.018 0.000 0.822 108 A CB 1.095 20.087 19.000 -0.014 0.000 1.130 108 A HN 0.773 nan 8.150 nan 0.000 0.496 109 A N 1.435 124.254 122.820 -0.001 0.000 2.422 109 A HA 0.653 4.973 4.320 0.000 0.000 0.302 109 A C -1.379 176.220 177.584 0.025 0.000 1.041 109 A CA -0.394 51.662 52.037 0.032 0.000 0.708 109 A CB 1.239 20.257 19.000 0.031 0.000 1.257 109 A HN 1.508 nan 8.150 nan 0.000 0.414 110 L N 3.226 124.490 121.223 0.068 0.000 2.316 110 L HA 0.619 4.959 4.340 0.000 0.000 0.280 110 L C -1.117 175.839 176.870 0.144 0.000 1.006 110 L CA -0.218 54.666 54.840 0.074 0.000 0.836 110 L CB 0.847 42.945 42.059 0.066 0.000 1.221 110 L HN 0.648 nan 8.230 nan 0.000 0.418 111 L N 3.728 125.036 121.223 0.143 0.000 2.357 111 L HA 0.683 5.023 4.340 0.000 0.000 0.273 111 L C 0.226 177.390 176.870 0.490 0.000 1.080 111 L CA -0.377 54.641 54.840 0.298 0.000 0.803 111 L CB 1.542 43.708 42.059 0.178 0.000 1.174 111 L HN 0.693 nan 8.230 nan 0.000 0.443 112 S N 1.663 117.673 115.700 0.516 0.000 2.533 112 S HA 0.425 4.895 4.470 0.000 0.000 0.271 112 S C -2.214 172.379 174.600 -0.012 0.000 1.143 112 S CA -1.063 57.291 58.200 0.257 0.000 0.891 112 S CB 2.073 65.370 63.200 0.161 0.000 1.105 112 S HN 0.295 nan 8.310 nan 0.000 0.468 113 P HA -0.138 nan 4.420 nan 0.000 0.219 113 P C 0.171 177.420 177.300 -0.085 0.000 1.158 113 P CA 1.713 64.384 63.100 -0.715 0.000 0.895 113 P CB -0.001 31.380 31.700 -0.532 0.000 0.792 114 Y N -2.286 117.970 120.300 -0.073 0.000 2.507 114 Y HA 0.420 4.970 4.550 -0.000 0.000 0.254 114 Y C 0.922 176.930 175.900 0.181 0.000 1.171 114 Y CA 0.015 58.128 58.100 0.022 0.000 1.238 114 Y CB 0.528 38.899 38.460 -0.149 0.000 1.148 114 Y HN -0.132 nan 8.280 nan 0.000 0.525 115 S N -0.107 115.802 115.700 0.349 0.000 2.570 115 S HA 0.667 5.137 4.470 0.000 0.000 0.270 115 S C -1.952 172.839 174.600 0.317 0.000 1.149 115 S CA -0.488 57.893 58.200 0.301 0.000 0.837 115 S CB 1.016 64.299 63.200 0.138 0.000 1.124 115 S HN 0.182 nan 8.310 nan 0.000 0.465 116 Y N 0.074 120.385 120.300 0.019 0.000 2.474 116 Y HA 0.701 5.251 4.550 -0.000 0.000 0.326 116 Y C -0.898 174.992 175.900 -0.017 0.000 1.160 116 Y CA -0.726 57.373 58.100 -0.003 0.000 1.056 116 Y CB 0.762 39.191 38.460 -0.052 0.000 1.330 116 Y HN 0.678 nan 8.280 nan 0.000 0.447 117 S N 2.394 118.093 115.700 -0.002 0.000 2.503 117 S HA 0.807 5.277 4.470 0.000 0.000 0.301 117 S C -0.988 173.630 174.600 0.031 0.000 1.087 117 S CA -0.513 57.647 58.200 -0.067 0.000 1.042 117 S CB 2.027 65.206 63.200 -0.035 0.000 1.043 117 S HN 1.008 nan 8.310 nan 0.000 0.489 118 T N 2.034 116.594 114.554 0.010 0.000 2.881 118 T HA 0.692 5.042 4.350 0.000 0.000 0.290 118 T C -0.981 173.729 174.700 0.017 0.000 1.000 118 T CA -0.227 61.902 62.100 0.049 0.000 0.978 118 T CB 1.439 70.369 68.868 0.104 0.000 0.997 118 T HN 0.806 nan 8.240 nan 0.000 0.443 119 T N 2.839 117.399 114.554 0.011 0.000 2.916 119 T HA 0.820 5.170 4.350 0.000 0.000 0.292 119 T C -0.983 173.709 174.700 -0.013 0.000 1.055 119 T CA -0.702 61.397 62.100 -0.001 0.000 1.009 119 T CB 1.667 70.534 68.868 -0.001 0.000 1.118 119 T HN 0.831 nan 8.240 nan 0.000 0.497 120 A N 1.541 124.351 122.820 -0.017 0.000 2.356 120 A HA 0.741 5.061 4.320 0.000 0.000 0.310 120 A C -0.950 176.629 177.584 -0.008 0.000 1.075 120 A CA -0.630 51.390 52.037 -0.028 0.000 0.746 120 A CB 1.121 20.087 19.000 -0.055 0.000 1.221 120 A HN 0.645 nan 8.150 nan 0.000 0.443 121 V N 3.486 123.395 119.914 -0.009 0.000 2.334 121 V HA 0.361 4.481 4.120 0.000 0.000 0.281 121 V C -0.319 175.747 176.094 -0.046 0.000 1.016 121 V CA -0.467 61.822 62.300 -0.018 0.000 0.832 121 V CB 1.243 33.058 31.823 -0.014 0.000 0.999 121 V HN 0.631 nan 8.190 nan 0.000 0.439 122 V N 4.076 123.941 119.914 -0.081 0.000 2.370 122 V HA 0.546 4.666 4.120 0.000 0.000 0.279 122 V C 0.242 176.238 176.094 -0.163 0.000 1.029 122 V CA -0.056 62.114 62.300 -0.216 0.000 0.870 122 V CB 1.525 33.232 31.823 -0.192 0.000 0.984 122 V HN 0.849 nan 8.190 nan 0.000 0.451 123 S N 3.746 119.341 115.700 -0.175 0.000 2.557 123 S HA 0.400 4.870 4.470 0.000 0.000 0.291 123 S C -0.345 174.177 174.600 -0.130 0.000 1.116 123 S CA -0.663 57.475 58.200 -0.103 0.000 0.992 123 S CB 1.411 64.587 63.200 -0.041 0.000 1.028 123 S HN 0.750 nan 8.310 nan 0.000 0.484 124 N N 3.874 122.506 118.700 -0.112 0.000 2.442 124 N HA 0.203 4.943 4.740 0.000 0.000 0.265 124 N C -1.199 174.217 175.510 -0.156 0.000 1.138 124 N CA -1.593 51.381 53.050 -0.127 0.000 0.956 124 N CB 1.160 39.600 38.487 -0.078 0.000 1.067 124 N HN 0.343 nan 8.380 nan 0.000 0.474 125 P HA -0.085 nan 4.420 nan 0.000 0.219 125 P C 0.191 177.411 177.300 -0.134 0.000 1.150 125 P CA 1.129 64.048 63.100 -0.301 0.000 0.814 125 P CB 0.661 32.007 31.700 -0.589 0.000 0.787 126 Q N -0.110 119.630 119.800 -0.100 0.000 2.239 126 Q HA 0.244 4.584 4.340 0.000 0.000 0.193 126 Q C 0.709 176.686 176.000 -0.039 0.000 1.004 126 Q CA -0.649 55.122 55.803 -0.053 0.000 1.040 126 Q CB 0.217 28.933 28.738 -0.037 0.000 1.149 126 Q HN 0.158 nan 8.270 nan 0.000 0.535 127 N N 0.000 118.685 118.700 -0.025 0.000 1.763 127 N HA 0.000 4.740 4.740 0.000 0.000 0.220 127 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 127 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 127 N HN 0.000 nan 8.380 nan 0.000 0.667