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 2d7h_1_C DATA FIRST_RESID 1 DATA SEQUENCE MPVAHVALPV PLPRTFDYLL PEGMTVKAGC RVRVPFGKQQ ERIGIVVSVS DATA SEQUENCE DASELPLNEL KAVVEVLDSE PVFTHSVWRL LLWAADYYHH PIGDVLFHAL DATA SEQUENCE PILLR 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 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 P HA 0.370 nan 4.420 nan 0.000 0.214 2 P C -0.190 177.079 177.300 -0.051 0.000 1.144 2 P CA 0.235 63.321 63.100 -0.022 0.000 0.884 2 P CB 0.500 32.190 31.700 -0.017 0.000 0.784 3 V N 1.058 120.929 119.914 -0.072 0.000 2.614 3 V HA 0.497 4.615 4.120 -0.002 0.000 0.291 3 V C 0.212 176.149 176.094 -0.261 0.000 1.049 3 V CA -0.688 61.505 62.300 -0.179 0.000 1.038 3 V CB 0.475 32.167 31.823 -0.219 0.000 0.980 3 V HN 0.235 nan 8.190 nan 0.000 0.481 4 A N 4.352 126.994 122.820 -0.297 0.000 2.318 4 A HA 0.627 4.946 4.320 -0.002 0.000 0.317 4 A C -0.381 177.002 177.584 -0.335 0.000 1.159 4 A CA -0.649 51.259 52.037 -0.215 0.000 0.799 4 A CB 0.508 19.455 19.000 -0.089 0.000 1.194 4 A HN 0.911 nan 8.150 nan 0.000 0.479 5 H N 2.511 121.587 119.070 0.011 0.000 2.741 5 H HA 0.358 4.913 4.556 -0.002 0.000 0.282 5 H C -0.713 174.624 175.328 0.015 0.000 1.122 5 H CA -0.154 55.904 56.048 0.017 0.000 1.293 5 H CB 0.863 30.638 29.762 0.021 0.000 1.415 5 H HN 0.324 nan 8.280 nan 0.000 0.472 6 V N 2.511 122.464 119.914 0.066 0.000 2.483 6 V HA 0.434 4.553 4.120 -0.002 0.000 0.295 6 V C 0.510 176.633 176.094 0.048 0.000 1.035 6 V CA -0.899 61.428 62.300 0.045 0.000 0.896 6 V CB 1.520 33.350 31.823 0.011 0.000 0.986 6 V HN 0.842 nan 8.190 nan 0.000 0.447 7 A N 6.111 128.956 122.820 0.041 0.000 2.290 7 A HA 0.850 5.169 4.320 -0.002 0.000 0.310 7 A C -0.674 176.920 177.584 0.017 0.000 1.202 7 A CA -0.385 51.671 52.037 0.033 0.000 0.837 7 A CB 0.366 19.384 19.000 0.031 0.000 1.139 7 A HN 0.792 nan 8.150 nan 0.000 0.509 8 L N 2.389 123.619 121.223 0.010 0.000 2.341 8 L HA 0.504 4.843 4.340 -0.002 0.000 0.267 8 L C -2.253 174.614 176.870 -0.005 0.000 1.009 8 L CA -2.045 52.794 54.840 -0.001 0.000 0.819 8 L CB 2.052 44.106 42.059 -0.008 0.000 1.323 8 L HN 0.472 nan 8.230 nan 0.000 0.425 9 P HA 0.184 nan 4.420 nan 0.000 0.266 9 P C -0.615 176.673 177.300 -0.019 0.000 1.586 9 P CA -0.293 62.800 63.100 -0.011 0.000 1.088 9 P CB 0.409 32.103 31.700 -0.010 0.000 1.584 10 V N 2.047 121.946 119.914 -0.025 0.000 3.109 10 V HA 0.676 4.795 4.120 -0.002 0.000 0.317 10 V C -1.940 174.128 176.094 -0.042 0.000 1.074 10 V CA -2.103 60.175 62.300 -0.036 0.000 1.033 10 V CB -0.240 31.554 31.823 -0.048 0.000 1.111 10 V HN 0.208 nan 8.190 nan 0.000 0.458 11 P HA 0.268 nan 4.420 nan 0.000 0.274 11 P C 1.151 178.413 177.300 -0.063 0.000 1.260 11 P CA -0.563 62.507 63.100 -0.050 0.000 0.793 11 P CB 0.422 32.097 31.700 -0.042 0.000 1.048 12 L N 0.501 121.678 121.223 -0.076 0.000 2.131 12 L HA -0.143 4.196 4.340 -0.002 0.000 0.247 12 L C -1.142 175.680 176.870 -0.079 0.000 1.112 12 L CA 1.793 56.574 54.840 -0.099 0.000 0.843 12 L CB -1.426 40.580 42.059 -0.088 0.000 0.948 12 L HN 0.455 nan 8.230 nan 0.000 0.444 13 P HA 0.200 nan 4.420 nan 0.000 0.284 13 P C -1.480 175.804 177.300 -0.026 0.000 1.459 13 P CA -0.557 62.524 63.100 -0.031 0.000 0.982 13 P CB 0.608 32.298 31.700 -0.016 0.000 1.184 14 R N 1.328 121.806 120.500 -0.037 0.000 2.343 14 R HA 0.440 4.779 4.340 -0.002 0.000 0.326 14 R C -0.248 175.998 176.300 -0.089 0.000 1.055 14 R CA -0.178 55.868 56.100 -0.090 0.000 0.961 14 R CB -0.212 30.028 30.300 -0.099 0.000 0.978 14 R HN 0.219 nan 8.270 nan 0.000 0.443 15 T N 2.965 117.451 114.554 -0.113 0.000 2.924 15 T HA 0.584 4.933 4.350 -0.002 0.000 0.291 15 T C -1.250 173.380 174.700 -0.117 0.000 1.045 15 T CA -0.694 61.416 62.100 0.017 0.000 1.015 15 T CB 0.714 69.650 68.868 0.113 0.000 1.103 15 T HN 0.405 nan 8.240 nan 0.000 0.496 16 F N 2.321 122.351 119.950 0.134 0.000 2.436 16 F HA 0.440 4.966 4.527 -0.002 0.000 0.340 16 F C 0.316 176.189 175.800 0.121 0.000 1.113 16 F CA -1.178 56.892 58.000 0.116 0.000 1.022 16 F CB 1.061 40.184 39.000 0.205 0.000 1.128 16 F HN 0.358 nan 8.300 nan 0.000 0.466 17 D N 2.752 123.211 120.400 0.099 0.000 2.225 17 D HA 0.302 4.941 4.640 -0.002 0.000 0.248 17 D C -0.857 175.369 176.300 -0.124 0.000 1.096 17 D CA 0.079 54.117 54.000 0.063 0.000 0.863 17 D CB 0.883 41.696 40.800 0.023 0.000 1.156 17 D HN 0.315 nan 8.370 nan 0.000 0.450 18 Y N 0.326 120.694 120.300 0.114 0.000 2.570 18 Y HA 0.417 4.966 4.550 -0.002 0.000 0.345 18 Y C -0.210 175.732 175.900 0.069 0.000 1.014 18 Y CA -1.251 56.905 58.100 0.093 0.000 1.063 18 Y CB 1.395 39.911 38.460 0.093 0.000 1.272 18 Y HN 0.171 nan 8.280 nan 0.000 0.477 19 L N 2.531 123.881 121.223 0.212 0.000 2.334 19 L HA 0.381 4.720 4.340 -0.002 0.000 0.277 19 L C -1.023 175.922 176.870 0.125 0.000 1.075 19 L CA -0.410 54.509 54.840 0.131 0.000 0.804 19 L CB 0.564 42.677 42.059 0.091 0.000 1.174 19 L HN 0.452 nan 8.230 nan 0.000 0.438 20 L N 6.426 127.702 121.223 0.089 0.000 2.281 20 L HA 0.387 4.726 4.340 -0.002 0.000 0.285 20 L C -1.775 175.126 176.870 0.051 0.000 1.074 20 L CA -1.409 53.471 54.840 0.066 0.000 0.817 20 L CB 0.475 42.566 42.059 0.053 0.000 1.168 20 L HN 0.555 nan 8.230 nan 0.000 0.434 21 P HA -0.036 nan 4.420 nan 0.000 0.271 21 P C -0.147 177.169 177.300 0.027 0.000 1.233 21 P CA -0.235 62.886 63.100 0.034 0.000 0.795 21 P CB 0.440 32.157 31.700 0.028 0.000 0.936 22 E N 1.340 121.553 120.200 0.022 0.000 2.104 22 E HA 0.195 4.544 4.350 -0.002 0.000 0.278 22 E C 0.764 177.372 176.600 0.014 0.000 1.127 22 E CA 0.618 57.029 56.400 0.018 0.000 0.897 22 E CB -0.831 28.878 29.700 0.016 0.000 1.043 22 E HN 0.734 nan 8.360 nan 0.000 0.410 23 G N 4.278 113.085 108.800 0.012 0.000 2.141 23 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.231 23 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.231 23 G C 0.087 174.991 174.900 0.007 0.000 0.984 23 G CA 0.329 45.434 45.100 0.009 0.000 0.660 23 G HN 0.539 nan 8.290 nan 0.000 0.525 24 M N 1.110 120.716 119.600 0.010 0.000 2.364 24 M HA 0.726 5.205 4.480 -0.002 0.000 0.334 24 M C -0.531 175.773 176.300 0.008 0.000 1.107 24 M CA -0.424 54.880 55.300 0.008 0.000 0.988 24 M CB 2.113 34.719 32.600 0.011 0.000 1.673 24 M HN 0.139 nan 8.290 nan 0.000 0.441 25 T N 4.535 119.090 114.554 0.002 0.000 2.886 25 T HA 0.768 5.117 4.350 -0.002 0.000 0.292 25 T C -1.610 173.086 174.700 -0.007 0.000 1.012 25 T CA -0.523 61.577 62.100 -0.000 0.000 0.982 25 T CB 1.163 70.029 68.868 -0.003 0.000 1.018 25 T HN 0.726 nan 8.240 nan 0.000 0.451 26 V N 2.385 122.295 119.914 -0.006 0.000 3.012 26 V HA 0.857 4.976 4.120 -0.002 0.000 0.307 26 V C -1.117 174.964 176.094 -0.022 0.000 1.166 26 V CA -1.246 61.044 62.300 -0.017 0.000 0.974 26 V CB 1.949 33.766 31.823 -0.010 0.000 1.040 26 V HN 1.031 nan 8.190 nan 0.000 0.428 27 K N 2.642 123.013 120.400 -0.047 0.000 2.352 27 K HA 0.943 5.262 4.320 -0.002 0.000 0.240 27 K C -0.017 176.513 176.600 -0.116 0.000 1.017 27 K CA -0.424 55.825 56.287 -0.063 0.000 0.851 27 K CB 2.217 34.676 32.500 -0.068 0.000 1.261 27 K HN 1.391 nan 8.250 nan 0.000 0.451 28 A N 0.044 122.776 122.820 -0.148 0.000 2.561 28 A HA 0.379 4.698 4.320 -0.002 0.000 0.234 28 A C 1.218 178.438 177.584 -0.608 0.000 1.055 28 A CA 1.036 52.901 52.037 -0.287 0.000 0.756 28 A CB -1.173 17.679 19.000 -0.247 0.000 0.986 28 A HN 1.308 nan 8.150 nan 0.000 0.505 29 G N 0.052 108.342 108.800 -0.849 0.000 2.176 29 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.232 29 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.232 29 G C 0.193 174.947 174.900 -0.243 0.000 0.986 29 G CA 0.109 44.688 45.100 -0.870 0.000 0.643 29 G HN 1.201 nan 8.290 nan 0.000 0.522 30 C N 1.347 120.546 119.300 -0.168 0.000 2.341 30 C HA 0.726 5.185 4.460 -0.002 0.000 0.338 30 C C 0.931 175.906 174.990 -0.024 0.000 1.257 30 C CA -0.999 57.970 59.018 -0.083 0.000 1.883 30 C CB 0.733 28.427 27.740 -0.078 0.000 2.334 30 C HN 0.520 nan 8.230 nan 0.000 0.524 31 R N 1.660 122.146 120.500 -0.023 0.000 2.389 31 R HA 0.544 4.883 4.340 -0.002 0.000 0.295 31 R C -0.235 176.070 176.300 0.009 0.000 1.075 31 R CA -0.068 56.042 56.100 0.017 0.000 1.005 31 R CB 0.457 30.764 30.300 0.011 0.000 0.987 31 R HN 0.702 nan 8.270 nan 0.000 0.452 32 V N -0.433 119.491 119.914 0.015 0.000 2.962 32 V HA 0.572 4.690 4.120 -0.002 0.000 0.313 32 V C -0.428 175.633 176.094 -0.055 0.000 1.099 32 V CA -1.253 61.029 62.300 -0.030 0.000 0.971 32 V CB 2.064 33.852 31.823 -0.058 0.000 1.028 32 V HN 0.734 nan 8.190 nan 0.000 0.430 33 R N 1.888 122.346 120.500 -0.071 0.000 2.229 33 R HA 0.775 5.114 4.340 -0.002 0.000 0.328 33 R C -0.857 175.358 176.300 -0.142 0.000 1.009 33 R CA -0.233 55.818 56.100 -0.082 0.000 0.864 33 R CB 1.484 31.756 30.300 -0.046 0.000 1.085 33 R HN 1.071 nan 8.270 nan 0.000 0.453 34 V N 1.825 121.619 119.914 -0.200 0.000 3.078 34 V HA 0.666 4.785 4.120 -0.002 0.000 0.311 34 V C -2.802 173.248 176.094 -0.073 0.000 1.138 34 V CA -2.954 59.170 62.300 -0.294 0.000 1.007 34 V CB 2.010 33.258 31.823 -0.958 0.000 1.045 34 V HN 0.651 nan 8.190 nan 0.000 0.432 35 P HA 0.456 nan 4.420 nan 0.000 0.275 35 P C -1.402 176.108 177.300 0.350 0.000 1.227 35 P CA 0.196 63.415 63.100 0.198 0.000 0.781 35 P CB 0.249 32.071 31.700 0.203 0.000 0.906 36 F N 2.749 122.739 119.950 0.067 0.000 2.617 36 F HA 0.567 5.093 4.527 -0.002 0.000 0.325 36 F C 0.407 176.222 175.800 0.024 0.000 1.179 36 F CA 0.250 58.275 58.000 0.042 0.000 0.965 36 F CB 1.031 40.010 39.000 -0.034 0.000 1.232 36 F HN 0.681 nan 8.300 nan 0.000 0.461 37 G N 5.228 113.728 108.800 -0.500 0.000 2.697 37 G HA2 -0.327 3.631 3.960 -0.002 0.000 0.240 37 G HA3 -0.327 3.631 3.960 -0.002 0.000 0.240 37 G C 0.575 175.382 174.900 -0.155 0.000 1.346 37 G CA 0.250 45.101 45.100 -0.415 0.000 0.887 37 G HN 0.989 nan 8.290 nan 0.000 0.569 38 K N -0.859 119.474 120.400 -0.113 0.000 1.991 38 K HA -0.057 4.262 4.320 -0.002 0.000 0.207 38 K C 2.784 179.371 176.600 -0.022 0.000 1.045 38 K CA 1.843 58.099 56.287 -0.051 0.000 0.937 38 K CB -0.289 32.185 32.500 -0.044 0.000 0.720 38 K HN 0.493 nan 8.250 nan 0.000 0.438 39 Q N 0.571 120.360 119.800 -0.018 0.000 1.917 39 Q HA -0.154 4.185 4.340 -0.002 0.000 0.205 39 Q C 1.256 177.265 176.000 0.015 0.000 0.988 39 Q CA 1.680 57.483 55.803 0.000 0.000 0.851 39 Q CB -0.255 28.483 28.738 0.001 0.000 0.916 39 Q HN 0.584 nan 8.270 nan 0.000 0.424 40 Q N -0.582 119.235 119.800 0.029 0.000 3.226 40 Q HA 0.505 4.844 4.340 -0.002 0.000 0.276 40 Q C -0.610 175.433 176.000 0.072 0.000 1.029 40 Q CA -0.789 55.039 55.803 0.042 0.000 0.854 40 Q CB 1.056 29.812 28.738 0.032 0.000 1.567 40 Q HN -0.035 nan 8.270 nan 0.000 0.481 41 E N -0.343 119.889 120.200 0.054 0.000 2.285 41 E HA 0.666 5.015 4.350 -0.002 0.000 0.254 41 E C -0.818 175.792 176.600 0.016 0.000 1.011 41 E CA -1.019 55.409 56.400 0.046 0.000 0.873 41 E CB 1.714 31.421 29.700 0.011 0.000 1.229 41 E HN 0.345 nan 8.360 nan 0.000 0.422 42 R N -0.091 120.385 120.500 -0.039 0.000 2.716 42 R HA 0.449 4.788 4.340 -0.002 0.000 0.271 42 R C -1.099 175.117 176.300 -0.139 0.000 1.028 42 R CA -0.773 55.257 56.100 -0.116 0.000 0.883 42 R CB 1.341 31.514 30.300 -0.211 0.000 1.250 42 R HN 0.417 nan 8.270 nan 0.000 0.465 43 I N 0.794 121.273 120.570 -0.151 0.000 2.385 43 I HA 0.517 4.686 4.170 -0.002 0.000 0.294 43 I C 0.597 176.701 176.117 -0.023 0.000 0.988 43 I CA -0.193 61.073 61.300 -0.057 0.000 1.265 43 I CB 1.803 39.822 38.000 0.030 0.000 1.388 43 I HN 0.706 nan 8.210 nan 0.000 0.480 44 G N 5.978 114.868 108.800 0.149 0.000 2.725 44 G HA2 0.764 4.723 3.960 -0.002 0.000 0.288 44 G HA3 0.764 4.723 3.960 -0.002 0.000 0.288 44 G C -1.279 173.831 174.900 0.350 0.000 1.399 44 G CA -0.584 44.718 45.100 0.337 0.000 0.859 44 G HN 0.431 nan 8.290 nan 0.000 0.479 45 I N 0.686 121.448 120.570 0.319 0.000 2.433 45 I HA 0.263 4.432 4.170 -0.002 0.000 0.292 45 I C -0.017 176.226 176.117 0.210 0.000 1.001 45 I CA -0.982 60.423 61.300 0.175 0.000 1.119 45 I CB 2.214 40.273 38.000 0.099 0.000 1.289 45 I HN 0.078 nan 8.210 nan 0.000 0.438 46 V N 7.336 127.333 119.914 0.138 0.000 2.485 46 V HA -0.016 4.103 4.120 -0.002 0.000 0.287 46 V C 0.999 177.224 176.094 0.218 0.000 1.022 46 V CA 0.124 62.507 62.300 0.138 0.000 1.067 46 V CB 1.117 32.972 31.823 0.053 0.000 0.967 46 V HN 0.626 nan 8.190 nan 0.000 0.479 47 V N 3.355 123.443 119.914 0.289 0.000 2.992 47 V HA 0.143 4.262 4.120 -0.002 0.000 0.250 47 V C 0.759 177.048 176.094 0.324 0.000 1.090 47 V CA 1.251 63.813 62.300 0.437 0.000 1.101 47 V CB 0.267 32.275 31.823 0.309 0.000 0.743 47 V HN 1.031 nan 8.190 nan 0.000 0.468 48 S N -1.318 114.498 115.700 0.192 0.000 2.633 48 S HA 0.591 5.060 4.470 -0.002 0.000 0.271 48 S C -1.473 173.187 174.600 0.101 0.000 1.112 48 S CA -0.660 57.620 58.200 0.133 0.000 0.828 48 S CB 1.864 65.147 63.200 0.139 0.000 1.086 48 S HN 0.021 nan 8.310 nan 0.000 0.461 49 V N 1.790 121.749 119.914 0.074 0.000 2.656 49 V HA 0.980 5.099 4.120 -0.002 0.000 0.307 49 V C 0.040 176.168 176.094 0.057 0.000 1.051 49 V CA 0.117 62.456 62.300 0.066 0.000 0.893 49 V CB 1.054 32.906 31.823 0.048 0.000 0.999 49 V HN 1.559 nan 8.190 nan 0.000 0.426 50 S N 1.355 117.088 115.700 0.056 0.000 2.661 50 S HA 0.464 4.933 4.470 -0.002 0.000 0.268 50 S C -1.492 173.133 174.600 0.041 0.000 1.162 50 S CA -0.838 57.389 58.200 0.045 0.000 0.817 50 S CB 2.241 65.468 63.200 0.045 0.000 1.141 50 S HN 0.580 nan 8.310 nan 0.000 0.477 51 D N 1.498 121.918 120.400 0.033 0.000 3.179 51 D HA 0.541 5.180 4.640 -0.002 0.000 0.267 51 D C -0.270 176.045 176.300 0.026 0.000 1.348 51 D CA 0.131 54.148 54.000 0.029 0.000 0.897 51 D CB 0.581 41.396 40.800 0.024 0.000 1.062 51 D HN 0.796 nan 8.370 nan 0.000 0.494 52 A N 0.677 123.514 122.820 0.028 0.000 3.007 52 A HA 0.335 4.654 4.320 -0.002 0.000 0.314 52 A C -0.253 177.344 177.584 0.022 0.000 1.153 52 A CA -0.619 51.432 52.037 0.022 0.000 0.780 52 A CB 0.907 19.920 19.000 0.022 0.000 1.258 52 A HN 0.050 nan 8.150 nan 0.000 0.460 53 S N 0.779 116.489 115.700 0.018 0.000 2.442 53 S HA 0.329 4.798 4.470 -0.002 0.000 0.297 53 S C 0.315 174.916 174.600 0.002 0.000 1.131 53 S CA -0.287 57.920 58.200 0.012 0.000 1.092 53 S CB 1.071 64.279 63.200 0.013 0.000 0.998 53 S HN 0.643 nan 8.310 nan 0.000 0.478 54 E N 4.180 124.376 120.200 -0.007 0.000 2.351 54 E HA 0.320 4.669 4.350 -0.002 0.000 0.236 54 E C -1.030 175.559 176.600 -0.017 0.000 1.341 54 E CA 0.030 56.422 56.400 -0.013 0.000 1.579 54 E CB -0.160 29.528 29.700 -0.020 0.000 1.393 54 E HN 0.512 nan 8.360 nan 0.000 0.438 55 L N -0.372 120.843 121.223 -0.013 0.000 2.720 55 L HA 0.386 4.725 4.340 -0.002 0.000 0.261 55 L C -2.540 174.325 176.870 -0.009 0.000 1.046 55 L CA -2.085 52.746 54.840 -0.015 0.000 0.886 55 L CB 1.226 43.271 42.059 -0.024 0.000 1.493 55 L HN -0.048 nan 8.230 nan 0.000 0.407 56 P HA 0.222 nan 4.420 nan 0.000 0.266 56 P C -0.088 177.211 177.300 -0.001 0.000 1.215 56 P CA -0.232 62.866 63.100 -0.004 0.000 0.763 56 P CB 0.269 31.966 31.700 -0.005 0.000 0.806 57 L N 3.221 124.446 121.223 0.004 0.000 3.301 57 L HA -0.010 4.329 4.340 -0.002 0.000 0.269 57 L C 1.411 178.287 176.870 0.011 0.000 1.240 57 L CA 1.208 56.053 54.840 0.009 0.000 1.038 57 L CB -1.374 40.693 42.059 0.013 0.000 1.406 57 L HN 0.484 nan 8.230 nan 0.000 0.409 58 N N -1.135 117.569 118.700 0.007 0.000 1.893 58 N HA -0.083 4.656 4.740 -0.002 0.000 0.232 58 N C 1.335 176.848 175.510 0.005 0.000 1.392 58 N CA 0.273 53.328 53.050 0.009 0.000 0.801 58 N CB 0.514 39.006 38.487 0.008 0.000 1.084 58 N HN 0.446 nan 8.380 nan 0.000 0.479 59 E N 0.959 121.157 120.200 -0.002 0.000 2.358 59 E HA 0.026 4.375 4.350 -0.002 0.000 0.195 59 E C 0.462 177.052 176.600 -0.016 0.000 1.010 59 E CA 0.172 56.567 56.400 -0.008 0.000 0.856 59 E CB 0.146 29.838 29.700 -0.012 0.000 0.795 59 E HN 0.385 nan 8.360 nan 0.000 0.504 60 L N 0.115 121.327 121.223 -0.019 0.000 2.282 60 L HA 0.573 4.912 4.340 -0.002 0.000 0.288 60 L C -0.551 176.320 176.870 0.001 0.000 1.033 60 L CA -1.289 53.525 54.840 -0.043 0.000 0.807 60 L CB 1.425 43.444 42.059 -0.066 0.000 1.209 60 L HN -0.285 nan 8.230 nan 0.000 0.423 61 K N 2.789 123.201 120.400 0.020 0.000 2.332 61 K HA 0.671 4.990 4.320 -0.002 0.000 0.246 61 K C 0.024 176.731 176.600 0.178 0.000 1.066 61 K CA 0.021 56.368 56.287 0.100 0.000 0.898 61 K CB 0.321 32.904 32.500 0.138 0.000 1.192 61 K HN 0.838 nan 8.250 nan 0.000 0.509 62 A N -0.216 122.717 122.820 0.188 0.000 2.380 62 A HA 0.538 4.857 4.320 -0.002 0.000 0.315 62 A C -0.682 177.002 177.584 0.167 0.000 1.101 62 A CA -0.945 51.204 52.037 0.186 0.000 0.771 62 A CB 0.819 19.883 19.000 0.107 0.000 1.287 62 A HN 0.337 nan 8.150 nan 0.000 0.436 63 V N 1.343 121.326 119.914 0.114 0.000 3.083 63 V HA -0.026 4.093 4.120 -0.002 0.000 0.303 63 V C 1.455 177.551 176.094 0.003 0.000 1.151 63 V CA 0.521 62.820 62.300 -0.002 0.000 1.275 63 V CB 0.688 32.506 31.823 -0.008 0.000 0.950 63 V HN 0.690 nan 8.190 nan 0.000 0.506 64 V N 2.170 122.066 119.914 -0.030 0.000 2.581 64 V HA 0.135 4.254 4.120 -0.002 0.000 0.240 64 V C 0.526 176.613 176.094 -0.011 0.000 1.054 64 V CA 1.524 63.818 62.300 -0.010 0.000 1.076 64 V CB -0.243 31.571 31.823 -0.016 0.000 0.748 64 V HN 1.151 nan 8.190 nan 0.000 0.474 65 E N -1.315 118.870 120.200 -0.024 0.000 2.388 65 E HA 0.501 4.850 4.350 -0.002 0.000 0.281 65 E C -1.476 175.110 176.600 -0.024 0.000 1.046 65 E CA -0.703 55.686 56.400 -0.018 0.000 0.825 65 E CB 2.252 31.943 29.700 -0.014 0.000 1.243 65 E HN -0.110 nan 8.360 nan 0.000 0.438 66 V N 3.570 123.473 119.914 -0.019 0.000 2.394 66 V HA 0.311 4.430 4.120 -0.002 0.000 0.282 66 V C 0.159 176.240 176.094 -0.022 0.000 1.031 66 V CA -0.572 61.715 62.300 -0.022 0.000 0.881 66 V CB 0.876 32.687 31.823 -0.020 0.000 0.982 66 V HN 0.823 nan 8.190 nan 0.000 0.451 67 L N 4.342 125.551 121.223 -0.022 0.000 2.509 67 L HA 0.403 4.742 4.340 -0.002 0.000 0.222 67 L C 0.045 176.895 176.870 -0.033 0.000 1.123 67 L CA 0.257 55.083 54.840 -0.023 0.000 0.856 67 L CB -0.103 41.947 42.059 -0.016 0.000 0.985 67 L HN 0.579 nan 8.230 nan 0.000 0.456 68 D N -0.911 119.465 120.400 -0.040 0.000 2.649 68 D HA 0.243 4.882 4.640 -0.002 0.000 0.249 68 D C 0.344 176.615 176.300 -0.047 0.000 1.112 68 D CA -0.116 53.853 54.000 -0.052 0.000 0.850 68 D CB 2.418 43.175 40.800 -0.072 0.000 1.399 68 D HN -0.220 nan 8.370 nan 0.000 0.503 69 S N 1.270 116.943 115.700 -0.045 0.000 2.388 69 S HA -0.035 4.434 4.470 -0.002 0.000 0.223 69 S C 0.790 175.362 174.600 -0.047 0.000 1.034 69 S CA 0.504 58.681 58.200 -0.039 0.000 0.963 69 S CB 0.197 63.377 63.200 -0.033 0.000 0.827 69 S HN 0.649 nan 8.310 nan 0.000 0.481 70 E N 1.017 121.184 120.200 -0.055 0.000 2.299 70 E HA 0.488 4.836 4.350 -0.002 0.000 0.265 70 E C -3.328 173.224 176.600 -0.080 0.000 0.911 70 E CA -2.884 53.479 56.400 -0.062 0.000 0.789 70 E CB 0.811 30.480 29.700 -0.051 0.000 1.246 70 E HN -0.172 nan 8.360 nan 0.000 0.427 71 P HA -0.116 nan 4.420 nan 0.000 0.260 71 P C 0.477 177.715 177.300 -0.102 0.000 1.172 71 P CA 0.054 63.087 63.100 -0.113 0.000 0.760 71 P CB 0.752 32.379 31.700 -0.121 0.000 0.773 72 V N 4.307 124.122 119.914 -0.165 0.000 3.141 72 V HA -0.011 4.108 4.120 -0.002 0.000 0.265 72 V C 0.193 176.033 176.094 -0.424 0.000 1.126 72 V CA 1.266 63.379 62.300 -0.311 0.000 1.141 72 V CB -0.786 30.778 31.823 -0.432 0.000 0.743 72 V HN 0.302 nan 8.190 nan 0.000 0.492 73 F N -0.691 119.266 119.950 0.011 0.000 2.575 73 F HA 0.491 5.018 4.527 -0.002 0.000 0.330 73 F C 0.806 176.652 175.800 0.077 0.000 1.056 73 F CA -0.735 57.317 58.000 0.087 0.000 0.964 73 F CB 1.475 40.618 39.000 0.239 0.000 1.258 73 F HN -0.331 nan 8.300 nan 0.000 0.484 74 T N -0.487 114.262 114.554 0.324 0.000 2.828 74 T HA 0.025 4.374 4.350 -0.002 0.000 0.290 74 T C 0.886 175.753 174.700 0.279 0.000 1.019 74 T CA 0.002 62.239 62.100 0.229 0.000 1.031 74 T CB 0.640 69.617 68.868 0.181 0.000 1.001 74 T HN 0.611 nan 8.240 nan 0.000 0.531 75 H N 1.207 120.352 119.070 0.124 0.000 2.353 75 H HA -0.088 4.467 4.556 -0.001 0.000 0.300 75 H C 2.290 177.723 175.328 0.175 0.000 1.090 75 H CA 2.436 58.562 56.048 0.131 0.000 1.327 75 H CB -0.072 29.732 29.762 0.070 0.000 1.383 75 H HN 0.550 nan 8.280 nan 0.000 0.508 76 S N -0.963 114.848 115.700 0.185 0.000 2.336 76 S HA -0.115 4.354 4.470 -0.002 0.000 0.216 76 S C 2.359 177.009 174.600 0.083 0.000 1.032 76 S CA 1.026 59.283 58.200 0.095 0.000 0.973 76 S CB -0.873 62.376 63.200 0.083 0.000 0.888 76 S HN 0.192 nan 8.310 nan 0.000 0.455 77 V N 1.625 121.614 119.914 0.125 0.000 2.277 77 V HA -0.249 3.870 4.120 -0.002 0.000 0.253 77 V C 2.241 178.368 176.094 0.056 0.000 1.067 77 V CA 2.291 64.659 62.300 0.113 0.000 1.047 77 V CB -1.295 30.655 31.823 0.212 0.000 0.649 77 V HN 0.707 nan 8.190 nan 0.000 0.447 78 W N 1.346 122.605 121.300 -0.069 0.000 2.333 78 W HA -0.247 4.413 4.660 -0.001 0.000 0.316 78 W C 2.786 179.229 176.519 -0.127 0.000 1.215 78 W CA 2.359 59.610 57.345 -0.157 0.000 1.278 78 W CB -0.384 29.021 29.460 -0.092 0.000 1.154 78 W HN 0.186 nan 8.180 nan 0.000 0.486 79 R N 0.469 120.957 120.500 -0.020 0.000 2.103 79 R HA -0.233 4.106 4.340 -0.002 0.000 0.242 79 R C 2.506 178.752 176.300 -0.089 0.000 1.142 79 R CA 1.826 57.871 56.100 -0.092 0.000 0.960 79 R CB -0.951 29.311 30.300 -0.063 0.000 0.858 79 R HN 0.208 nan 8.270 nan 0.000 0.439 80 L N 1.266 122.456 121.223 -0.054 0.000 1.976 80 L HA -0.192 4.147 4.340 -0.002 0.000 0.209 80 L C 2.240 179.163 176.870 0.089 0.000 1.071 80 L CA 1.745 56.600 54.840 0.025 0.000 0.746 80 L CB -0.950 41.115 42.059 0.011 0.000 0.890 80 L HN 0.359 nan 8.230 nan 0.000 0.432 81 L N -0.482 120.681 121.223 -0.101 0.000 1.990 81 L HA -0.309 4.029 4.340 -0.002 0.000 0.213 81 L C 2.705 179.435 176.870 -0.234 0.000 1.072 81 L CA 1.324 56.046 54.840 -0.196 0.000 0.755 81 L CB -0.683 41.114 42.059 -0.437 0.000 0.889 81 L HN 0.311 nan 8.230 nan 0.000 0.432 82 L N -1.592 119.383 121.223 -0.413 0.000 2.131 82 L HA -0.241 4.098 4.340 -0.002 0.000 0.210 82 L C 2.451 179.254 176.870 -0.112 0.000 1.092 82 L CA 1.442 56.071 54.840 -0.353 0.000 0.759 82 L CB -0.632 41.141 42.059 -0.476 0.000 0.903 82 L HN 0.485 nan 8.230 nan 0.000 0.435 83 W N 1.163 122.350 121.300 -0.189 0.000 2.378 83 W HA -0.174 4.485 4.660 -0.001 0.000 0.313 83 W C 2.573 179.076 176.519 -0.028 0.000 1.197 83 W CA 1.607 58.887 57.345 -0.109 0.000 1.304 83 W CB -0.308 29.080 29.460 -0.120 0.000 1.148 83 W HN 0.065 nan 8.180 nan 0.000 0.494 84 A N 1.336 124.115 122.820 -0.068 0.000 1.892 84 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 84 A C 2.180 179.694 177.584 -0.117 0.000 1.188 84 A CA 3.168 55.062 52.037 -0.238 0.000 0.631 84 A CB -1.700 17.402 19.000 0.170 0.000 0.822 84 A HN 0.583 nan 8.150 nan 0.000 0.447 85 A N -0.363 122.416 122.820 -0.069 0.000 1.908 85 A HA -0.256 4.063 4.320 -0.002 0.000 0.218 85 A C 2.001 179.521 177.584 -0.107 0.000 1.181 85 A CA 2.138 54.165 52.037 -0.017 0.000 0.627 85 A CB -0.584 18.376 19.000 -0.066 0.000 0.818 85 A HN 0.674 nan 8.150 nan 0.000 0.445 86 D N -2.145 118.126 120.400 -0.216 0.000 2.120 86 D HA -0.163 4.476 4.640 -0.002 0.000 0.202 86 D C 1.843 177.900 176.300 -0.406 0.000 0.972 86 D CA 1.319 55.147 54.000 -0.288 0.000 0.837 86 D CB -0.288 40.384 40.800 -0.214 0.000 0.989 86 D HN 0.439 nan 8.370 nan 0.000 0.469 87 Y N 0.441 120.328 120.300 -0.688 0.000 2.145 87 Y HA -0.216 4.334 4.550 -0.001 0.000 0.286 87 Y C 1.488 177.058 175.900 -0.550 0.000 1.145 87 Y CA 1.746 59.362 58.100 -0.806 0.000 1.148 87 Y CB -0.544 36.957 38.460 -1.598 0.000 0.981 87 Y HN 0.025 nan 8.280 nan 0.000 0.507 88 Y N -0.719 119.443 120.300 -0.231 0.000 2.461 88 Y HA 0.118 4.666 4.550 -0.002 0.000 0.277 88 Y C -0.046 175.710 175.900 -0.240 0.000 1.182 88 Y CA 0.227 58.235 58.100 -0.154 0.000 1.276 88 Y CB -0.426 38.091 38.460 0.096 0.000 1.087 88 Y HN 0.187 nan 8.280 nan 0.000 0.519 89 H N -0.765 118.120 119.070 -0.308 0.000 2.750 89 H HA -0.204 4.352 4.556 -0.001 0.000 0.327 89 H C -0.960 174.128 175.328 -0.400 0.000 1.199 89 H CA 0.160 56.026 56.048 -0.304 0.000 1.149 89 H CB -2.311 27.281 29.762 -0.284 0.000 1.543 89 H HN 0.511 nan 8.280 nan 0.000 0.427 90 H N -0.913 118.182 119.070 0.042 0.000 2.569 90 H HA 0.403 4.958 4.556 -0.002 0.000 0.357 90 H C -2.185 173.153 175.328 0.016 0.000 1.153 90 H CA -2.315 53.756 56.048 0.039 0.000 1.193 90 H CB 1.401 31.188 29.762 0.040 0.000 1.602 90 H HN 0.049 nan 8.280 nan 0.000 0.523 91 P HA -0.078 nan 4.420 nan 0.000 0.262 91 P C 0.741 178.102 177.300 0.102 0.000 1.199 91 P CA 0.115 63.280 63.100 0.109 0.000 0.763 91 P CB 0.420 32.194 31.700 0.123 0.000 0.790 92 I N 4.994 125.598 120.570 0.058 0.000 2.145 92 I HA -0.234 3.935 4.170 -0.002 0.000 0.244 92 I C 2.034 178.192 176.117 0.069 0.000 1.075 92 I CA 2.292 63.603 61.300 0.018 0.000 1.332 92 I CB -1.192 36.803 38.000 -0.008 0.000 1.033 92 I HN 0.469 nan 8.210 nan 0.000 0.410 93 G N -0.245 108.643 108.800 0.146 0.000 2.440 93 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.218 93 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.218 93 G C 1.551 176.600 174.900 0.247 0.000 1.154 93 G CA 0.957 46.204 45.100 0.245 0.000 0.767 93 G HN 0.515 nan 8.290 nan 0.000 0.552 94 D N 0.485 120.985 120.400 0.165 0.000 2.092 94 D HA -0.126 4.513 4.640 -0.002 0.000 0.193 94 D C 2.745 179.177 176.300 0.220 0.000 0.994 94 D CA 1.358 55.467 54.000 0.182 0.000 0.828 94 D CB -0.343 40.586 40.800 0.215 0.000 0.963 94 D HN 0.183 nan 8.370 nan 0.000 0.450 95 V N 1.368 121.365 119.914 0.138 0.000 2.233 95 V HA -0.262 3.857 4.120 -0.002 0.000 0.247 95 V C 2.936 179.049 176.094 0.032 0.000 1.050 95 V CA 1.492 63.829 62.300 0.061 0.000 1.010 95 V CB -0.693 31.117 31.823 -0.021 0.000 0.637 95 V HN 0.255 nan 8.190 nan 0.000 0.444 96 L N -1.285 119.917 121.223 -0.035 0.000 1.971 96 L HA -0.213 4.126 4.340 -0.002 0.000 0.215 96 L C 2.466 179.343 176.870 0.012 0.000 1.072 96 L CA 2.030 56.800 54.840 -0.118 0.000 0.758 96 L CB -0.722 41.232 42.059 -0.176 0.000 0.889 96 L HN 0.241 nan 8.230 nan 0.000 0.433 97 F N -1.153 118.837 119.950 0.066 0.000 2.216 97 F HA -0.191 4.335 4.527 -0.002 0.000 0.300 97 F C 2.694 178.490 175.800 -0.006 0.000 1.085 97 F CA 1.085 59.098 58.000 0.022 0.000 1.326 97 F CB -0.419 38.524 39.000 -0.094 0.000 1.027 97 F HN 0.161 nan 8.300 nan 0.000 0.497 98 H N -0.821 118.375 119.070 0.210 0.000 2.403 98 H HA 0.100 4.654 4.556 -0.002 0.000 0.298 98 H C 2.321 177.713 175.328 0.108 0.000 1.059 98 H CA 1.143 57.267 56.048 0.126 0.000 1.363 98 H CB -0.492 29.309 29.762 0.064 0.000 1.410 98 H HN 0.251 nan 8.280 nan 0.000 0.528 99 A N 1.093 124.050 122.820 0.229 0.000 1.969 99 A HA -0.104 4.215 4.320 -0.002 0.000 0.218 99 A C 2.476 180.213 177.584 0.254 0.000 1.169 99 A CA 0.846 52.996 52.037 0.188 0.000 0.635 99 A CB -0.658 18.408 19.000 0.110 0.000 0.810 99 A HN 0.258 nan 8.150 nan 0.000 0.445 100 L N 0.470 121.870 121.223 0.296 0.000 1.971 100 L HA -0.103 4.236 4.340 -0.002 0.000 0.215 100 L C -0.649 176.282 176.870 0.101 0.000 1.072 100 L CA 2.630 57.589 54.840 0.199 0.000 0.758 100 L CB -1.237 40.871 42.059 0.083 0.000 0.889 100 L HN 0.161 nan 8.230 nan 0.000 0.433 101 P HA -0.146 nan 4.420 nan 0.000 0.215 101 P C 1.912 179.255 177.300 0.072 0.000 1.153 101 P CA 1.400 64.546 63.100 0.076 0.000 0.853 101 P CB 0.012 31.766 31.700 0.091 0.000 0.788 102 I N -1.188 119.437 120.570 0.091 0.000 2.226 102 I HA -0.182 3.987 4.170 -0.002 0.000 0.245 102 I C 2.263 178.424 176.117 0.075 0.000 1.100 102 I CA 1.259 62.604 61.300 0.075 0.000 1.374 102 I CB -1.084 36.961 38.000 0.074 0.000 1.057 102 I HN -0.063 nan 8.210 nan 0.000 0.413 103 L N 0.361 121.647 121.223 0.106 0.000 2.017 103 L HA -0.102 4.237 4.340 -0.002 0.000 0.208 103 L C 1.412 178.316 176.870 0.057 0.000 1.073 103 L CA 1.671 56.577 54.840 0.110 0.000 0.745 103 L CB -0.785 41.398 42.059 0.207 0.000 0.894 103 L HN 0.149 nan 8.230 nan 0.000 0.432 104 L N 1.518 122.756 121.223 0.026 0.000 2.544 104 L HA -0.007 4.332 4.340 -0.002 0.000 0.240 104 L C 0.249 177.122 176.870 0.005 0.000 1.421 104 L CA -0.186 54.651 54.840 -0.006 0.000 1.206 104 L CB -0.767 41.268 42.059 -0.040 0.000 1.463 104 L HN 0.351 nan 8.230 nan 0.000 0.437 105 R N 0.000 120.509 120.500 0.015 0.000 2.786 105 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 105 R CA 0.000 56.109 56.100 0.014 0.000 0.921 105 R CB 0.000 30.304 30.300 0.006 0.000 0.687 105 R HN 0.000 nan 8.270 nan 0.000 0.535