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 1rdn_1_2 DATA FIRST_RESID 114 DATA SEQUENCE KKYFMSSVRR MPLNRAKALc SELQGTVATP RNAEENRAIQ NVAKDVAFLG DATA SEQUENCE ITDQRTENVF EDLTGNRVRY TNWNEGEPNN VGSGENcVVL LTNGKWNDVP DATA SEQUENCE cSDSFLVVcE FS 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 114 K HA 0.000 nan 4.320 nan 0.000 0.191 114 K C 0.000 176.196 176.600 -0.673 0.000 0.988 114 K CA 0.000 56.111 56.287 -0.293 0.000 0.838 114 K CB 0.000 32.421 32.500 -0.132 0.000 1.064 115 K N 1.775 121.832 120.400 -0.572 0.000 2.143 115 K HA 0.328 4.832 4.320 0.306 0.000 0.272 115 K C -1.189 174.898 176.600 -0.855 0.000 1.001 115 K CA -0.540 55.279 56.287 -0.780 0.000 0.915 115 K CB 0.567 32.660 32.500 -0.678 0.000 1.047 115 K HN 0.275 nan 8.250 nan 0.000 0.458 116 Y N 1.397 121.436 120.300 -0.435 0.000 2.393 116 Y HA 0.446 5.179 4.550 0.306 0.000 0.341 116 Y C -0.482 175.203 175.900 -0.358 0.000 0.988 116 Y CA -1.192 56.732 58.100 -0.294 0.000 1.078 116 Y CB 0.831 39.253 38.460 -0.063 0.000 1.203 116 Y HN 0.322 nan 8.280 nan 0.000 0.453 117 F N 2.784 122.900 119.950 0.277 0.000 2.520 117 F HA 0.742 5.453 4.527 0.307 0.000 0.322 117 F C -0.575 175.346 175.800 0.202 0.000 1.103 117 F CA -1.030 57.096 58.000 0.209 0.000 0.926 117 F CB 1.729 40.796 39.000 0.111 0.000 1.154 117 F HN 0.263 nan 8.300 nan 0.000 0.453 118 M N 1.896 121.744 119.600 0.414 0.000 2.393 118 M HA 0.412 5.076 4.480 0.306 0.000 0.299 118 M C -0.336 176.102 176.300 0.230 0.000 1.103 118 M CA -0.403 55.062 55.300 0.276 0.000 0.910 118 M CB 2.375 35.127 32.600 0.252 0.000 1.659 118 M HN 0.439 nan 8.290 nan 0.000 0.445 119 S N 0.899 116.693 115.700 0.156 0.000 2.578 119 S HA 0.793 5.447 4.470 0.306 0.000 0.283 119 S C -0.051 174.614 174.600 0.108 0.000 1.195 119 S CA -0.634 57.639 58.200 0.121 0.000 1.050 119 S CB 0.742 63.994 63.200 0.086 0.000 1.012 119 S HN 0.793 nan 8.310 nan 0.000 0.511 120 S N 2.826 118.589 115.700 0.104 0.000 2.645 120 S HA 0.383 5.037 4.470 0.306 0.000 0.266 120 S C 0.927 175.569 174.600 0.070 0.000 1.258 120 S CA -0.666 57.589 58.200 0.091 0.000 0.990 120 S CB 0.979 64.239 63.200 0.100 0.000 0.967 120 S HN 0.546 nan 8.310 nan 0.000 0.556 121 V N 0.774 120.723 119.914 0.058 0.000 2.672 121 V HA 0.130 4.433 4.120 0.306 0.000 0.242 121 V C 1.343 177.460 176.094 0.040 0.000 1.059 121 V CA 1.085 63.411 62.300 0.043 0.000 1.081 121 V CB -0.737 31.107 31.823 0.035 0.000 0.752 121 V HN 0.919 nan 8.190 nan 0.000 0.472 122 R N 1.039 121.566 120.500 0.044 0.000 2.596 122 R HA 0.594 5.118 4.340 0.306 0.000 0.267 122 R C -0.470 175.859 176.300 0.048 0.000 1.026 122 R CA -0.759 55.363 56.100 0.037 0.000 1.087 122 R CB 1.045 31.364 30.300 0.033 0.000 1.132 122 R HN 0.130 nan 8.270 nan 0.000 0.531 123 R N 1.471 121.989 120.500 0.029 0.000 2.486 123 R HA 0.493 5.016 4.340 0.306 0.000 0.286 123 R C -0.141 176.186 176.300 0.046 0.000 0.999 123 R CA -0.645 55.472 56.100 0.028 0.000 0.993 123 R CB 1.615 31.888 30.300 -0.044 0.000 1.084 123 R HN 0.767 nan 8.270 nan 0.000 0.487 124 M N 0.163 119.827 119.600 0.107 0.000 2.643 124 M HA 0.520 5.184 4.480 0.306 0.000 0.276 124 M C -3.018 173.451 176.300 0.282 0.000 1.200 124 M CA -2.324 53.057 55.300 0.135 0.000 0.863 124 M CB 2.715 35.387 32.600 0.120 0.000 1.711 124 M HN 0.269 nan 8.290 nan 0.000 0.492 125 P HA 0.130 nan 4.420 nan 0.000 0.274 125 P C 0.588 177.969 177.300 0.136 0.000 1.256 125 P CA -0.434 62.850 63.100 0.306 0.000 0.795 125 P CB 1.078 32.865 31.700 0.145 0.000 1.038 126 L N 1.681 122.786 121.223 -0.197 0.000 2.043 126 L HA -0.231 4.293 4.340 0.306 0.000 0.212 126 L C 2.068 178.788 176.870 -0.249 0.000 1.075 126 L CA 2.068 56.549 54.840 -0.598 0.000 0.752 126 L CB -1.173 40.460 42.059 -0.710 0.000 0.891 126 L HN 0.298 nan 8.230 nan 0.000 0.432 127 N N -0.605 118.022 118.700 -0.122 0.000 2.166 127 N HA -0.158 4.766 4.740 0.306 0.000 0.186 127 N C 1.869 177.356 175.510 -0.039 0.000 1.019 127 N CA 1.081 54.090 53.050 -0.069 0.000 0.856 127 N CB -0.278 38.187 38.487 -0.037 0.000 0.993 127 N HN 0.357 nan 8.380 nan 0.000 0.426 128 R N 0.981 121.475 120.500 -0.010 0.000 2.090 128 R HA 0.096 4.620 4.340 0.306 0.000 0.228 128 R C 2.084 178.397 176.300 0.021 0.000 1.110 128 R CA 0.779 56.889 56.100 0.017 0.000 0.973 128 R CB -0.785 29.541 30.300 0.043 0.000 0.869 128 R HN 0.204 nan 8.270 nan 0.000 0.440 129 A N 1.660 124.487 122.820 0.012 0.000 1.902 129 A HA -0.177 4.327 4.320 0.306 0.000 0.217 129 A C 2.115 179.691 177.584 -0.014 0.000 1.181 129 A CA 1.458 53.510 52.037 0.025 0.000 0.623 129 A CB -0.290 18.716 19.000 0.011 0.000 0.818 129 A HN 0.225 nan 8.150 nan 0.000 0.443 130 K N -0.387 119.977 120.400 -0.059 0.000 2.026 130 K HA -0.080 4.424 4.320 0.306 0.000 0.208 130 K C 2.342 178.928 176.600 -0.024 0.000 1.048 130 K CA 1.181 57.434 56.287 -0.057 0.000 0.929 130 K CB -0.350 32.106 32.500 -0.073 0.000 0.713 130 K HN 0.437 nan 8.250 nan 0.000 0.439 131 A N 1.463 124.277 122.820 -0.010 0.000 1.902 131 A HA -0.171 4.333 4.320 0.306 0.000 0.217 131 A C 2.101 179.701 177.584 0.028 0.000 1.181 131 A CA 1.253 53.294 52.037 0.008 0.000 0.623 131 A CB -0.547 18.459 19.000 0.010 0.000 0.818 131 A HN 0.260 nan 8.150 nan 0.000 0.443 132 L N 0.006 121.252 121.223 0.038 0.000 1.994 132 L HA -0.181 4.343 4.340 0.306 0.000 0.208 132 L C 2.482 179.405 176.870 0.087 0.000 1.071 132 L CA 2.471 57.350 54.840 0.065 0.000 0.745 132 L CB -1.079 41.026 42.059 0.075 0.000 0.892 132 L HN 0.461 nan 8.230 nan 0.000 0.431 133 c N -0.883 117.754 118.600 0.061 0.000 2.429 133 c HA -0.110 4.644 4.570 0.306 0.000 0.277 133 c C 2.887 177.002 174.090 0.042 0.000 1.262 133 c CA 1.149 57.501 56.329 0.039 0.000 1.733 133 c CB -1.310 41.153 42.510 -0.079 0.000 2.010 133 c HN 0.650 nan 8.230 nan 0.000 0.483 134 S N 0.274 115.985 115.700 0.018 0.000 2.423 134 S HA -0.149 4.505 4.470 0.306 0.000 0.231 134 S C 1.802 176.439 174.600 0.062 0.000 1.014 134 S CA 1.220 59.435 58.200 0.025 0.000 0.965 134 S CB -0.339 62.864 63.200 0.004 0.000 0.785 134 S HN 0.651 nan 8.310 nan 0.000 0.495 135 E N 1.621 121.865 120.200 0.073 0.000 2.160 135 E HA -0.048 4.486 4.350 0.306 0.000 0.195 135 E C 1.121 177.779 176.600 0.097 0.000 0.991 135 E CA 1.044 57.487 56.400 0.072 0.000 0.810 135 E CB -0.177 29.562 29.700 0.065 0.000 0.742 135 E HN 0.458 nan 8.360 nan 0.000 0.466 136 L N 0.214 121.537 121.223 0.167 0.000 2.791 136 L HA 0.221 4.745 4.340 0.306 0.000 0.239 136 L C -0.010 177.046 176.870 0.309 0.000 1.203 136 L CA 0.053 55.018 54.840 0.208 0.000 1.002 136 L CB -0.144 42.044 42.059 0.214 0.000 1.295 136 L HN 0.097 nan 8.230 nan 0.000 0.504 137 Q N -0.447 119.476 119.800 0.204 0.000 2.494 137 Q HA -0.175 4.349 4.340 0.306 0.000 0.272 137 Q C 0.511 176.604 176.000 0.154 0.000 1.145 137 Q CA 0.532 56.427 55.803 0.153 0.000 0.943 137 Q CB -1.772 27.043 28.738 0.127 0.000 1.338 137 Q HN 0.659 nan 8.270 nan 0.000 0.492 138 G N -0.930 107.897 108.800 0.044 0.000 3.075 138 G HA2 0.754 4.898 3.960 0.306 0.000 0.253 138 G HA3 0.754 4.898 3.960 0.306 0.000 0.253 138 G C -0.827 173.863 174.900 -0.350 0.000 1.353 138 G CA 0.301 45.106 45.100 -0.492 0.000 1.051 138 G HN 0.018 nan 8.290 nan 0.000 0.553 139 T N -1.780 112.517 114.554 -0.428 0.000 2.865 139 T HA 0.466 5.000 4.350 0.306 0.000 0.294 139 T C -0.704 173.874 174.700 -0.205 0.000 1.119 139 T CA -0.363 61.600 62.100 -0.227 0.000 1.007 139 T CB 1.573 70.350 68.868 -0.152 0.000 1.225 139 T HN 0.395 nan 8.240 nan 0.000 0.515 140 V N 2.989 122.831 119.914 -0.120 0.000 2.521 140 V HA 0.456 4.760 4.120 0.306 0.000 0.286 140 V C 1.125 177.186 176.094 -0.055 0.000 1.034 140 V CA -0.415 61.839 62.300 -0.077 0.000 1.045 140 V CB 0.445 32.221 31.823 -0.079 0.000 0.974 140 V HN 1.096 nan 8.190 nan 0.000 0.480 141 A N 4.546 127.365 122.820 -0.001 0.000 2.580 141 A HA 0.313 4.817 4.320 0.306 0.000 0.244 141 A C 0.626 178.189 177.584 -0.036 0.000 1.045 141 A CA 0.437 52.512 52.037 0.063 0.000 0.761 141 A CB -0.287 18.755 19.000 0.070 0.000 0.962 141 A HN 0.862 nan 8.150 nan 0.000 0.512 142 T N 6.261 120.827 114.554 0.019 0.000 2.934 142 T HA 0.470 5.004 4.350 0.306 0.000 0.328 142 T C -2.775 171.951 174.700 0.044 0.000 1.068 142 T CA -0.778 61.306 62.100 -0.028 0.000 1.018 142 T CB 1.269 70.133 68.868 -0.008 0.000 1.009 142 T HN 0.588 nan 8.240 nan 0.000 0.471 143 P HA 0.247 nan 4.420 nan 0.000 0.271 143 P C 0.268 177.652 177.300 0.141 0.000 1.226 143 P CA -0.484 62.662 63.100 0.077 0.000 0.765 143 P CB 1.107 32.887 31.700 0.134 0.000 0.835 144 R N 2.208 122.712 120.500 0.008 0.000 2.334 144 R HA 0.164 4.688 4.340 0.306 0.000 0.212 144 R C 0.440 176.582 176.300 -0.263 0.000 0.897 144 R CA 0.200 56.294 56.100 -0.010 0.000 1.056 144 R CB -0.538 29.766 30.300 0.007 0.000 1.046 144 R HN 0.673 nan 8.270 nan 0.000 0.513 145 N N -2.824 115.479 118.700 -0.661 0.000 3.261 145 N HA 0.183 5.106 4.740 0.306 0.000 0.248 145 N C 0.096 174.958 175.510 -1.080 0.000 1.498 145 N CA -0.081 52.351 53.050 -1.030 0.000 0.884 145 N CB 0.135 38.390 38.487 -0.387 0.000 1.428 145 N HN -0.211 nan 8.380 nan 0.000 0.517 146 A N -0.348 122.056 122.820 -0.694 0.000 1.972 146 A HA -0.161 4.343 4.320 0.306 0.000 0.219 146 A C 1.851 179.351 177.584 -0.141 0.000 1.169 146 A CA 2.190 54.081 52.037 -0.243 0.000 0.635 146 A CB -1.046 17.925 19.000 -0.048 0.000 0.810 146 A HN 0.840 nan 8.150 nan 0.000 0.446 147 E N 0.226 120.346 120.200 -0.135 0.000 2.051 147 E HA -0.195 4.339 4.350 0.306 0.000 0.192 147 E C 1.906 178.483 176.600 -0.038 0.000 0.991 147 E CA 1.719 58.084 56.400 -0.058 0.000 0.799 147 E CB -0.208 29.469 29.700 -0.038 0.000 0.748 147 E HN 0.717 nan 8.360 nan 0.000 0.449 148 E N -0.258 119.905 120.200 -0.063 0.000 2.106 148 E HA -0.191 4.343 4.350 0.306 0.000 0.192 148 E C 1.970 178.476 176.600 -0.157 0.000 0.984 148 E CA 1.034 57.420 56.400 -0.022 0.000 0.806 148 E CB -0.179 29.541 29.700 0.034 0.000 0.750 148 E HN 0.239 nan 8.360 nan 0.000 0.458 149 N N 0.861 119.496 118.700 -0.108 0.000 2.120 149 N HA -0.146 4.778 4.740 0.306 0.000 0.188 149 N C 1.707 177.188 175.510 -0.048 0.000 1.024 149 N CA 1.110 54.152 53.050 -0.013 0.000 0.852 149 N CB 0.151 38.742 38.487 0.174 0.000 1.003 149 N HN 0.015 nan 8.380 nan 0.000 0.424 150 R N -0.360 120.117 120.500 -0.038 0.000 2.115 150 R HA 0.056 4.580 4.340 0.306 0.000 0.226 150 R C 2.131 178.409 176.300 -0.037 0.000 1.100 150 R CA 1.051 57.137 56.100 -0.024 0.000 0.980 150 R CB -0.249 30.047 30.300 -0.006 0.000 0.875 150 R HN 0.232 nan 8.270 nan 0.000 0.445 151 A N 1.288 124.079 122.820 -0.049 0.000 1.930 151 A HA -0.109 4.395 4.320 0.306 0.000 0.217 151 A C 2.099 179.610 177.584 -0.123 0.000 1.175 151 A CA 1.093 53.130 52.037 0.001 0.000 0.627 151 A CB -0.371 18.730 19.000 0.169 0.000 0.815 151 A HN 0.161 nan 8.150 nan 0.000 0.443 152 I N -0.835 119.513 120.570 -0.369 0.000 2.353 152 I HA -0.266 4.088 4.170 0.306 0.000 0.248 152 I C 2.735 178.759 176.117 -0.155 0.000 1.119 152 I CA 1.179 62.234 61.300 -0.408 0.000 1.417 152 I CB -0.420 37.262 38.000 -0.531 0.000 1.078 152 I HN 0.424 nan 8.210 nan 0.000 0.421 153 Q N 0.686 120.426 119.800 -0.100 0.000 2.096 153 Q HA -0.207 4.317 4.340 0.306 0.000 0.204 153 Q C 1.958 177.948 176.000 -0.016 0.000 0.982 153 Q CA 1.455 57.234 55.803 -0.040 0.000 0.850 153 Q CB -0.138 28.589 28.738 -0.017 0.000 0.901 153 Q HN 0.503 nan 8.270 nan 0.000 0.422 154 N N -0.029 118.667 118.700 -0.006 0.000 2.205 154 N HA -0.141 4.783 4.740 0.306 0.000 0.186 154 N C 1.802 177.330 175.510 0.031 0.000 1.015 154 N CA 1.637 54.699 53.050 0.020 0.000 0.862 154 N CB -0.188 38.323 38.487 0.039 0.000 0.986 154 N HN 0.299 nan 8.380 nan 0.000 0.429 155 V N -2.502 117.432 119.914 0.034 0.000 2.992 155 V HA 0.410 4.714 4.120 0.306 0.000 0.250 155 V C 0.949 177.066 176.094 0.038 0.000 1.090 155 V CA 0.225 62.558 62.300 0.054 0.000 1.101 155 V CB -0.767 31.118 31.823 0.103 0.000 0.743 155 V HN 0.120 nan 8.190 nan 0.000 0.468 156 A N 1.065 123.894 122.820 0.014 0.000 2.376 156 A HA 0.397 4.901 4.320 0.306 0.000 0.298 156 A C 1.063 178.654 177.584 0.012 0.000 1.271 156 A CA -0.276 51.768 52.037 0.010 0.000 0.926 156 A CB -0.049 18.942 19.000 -0.015 0.000 1.141 156 A HN 0.523 nan 8.150 nan 0.000 0.539 157 K N 1.066 121.478 120.400 0.021 0.000 2.486 157 K HA 0.023 4.527 4.320 0.306 0.000 0.194 157 K C -0.109 176.502 176.600 0.017 0.000 1.033 157 K CA 0.547 56.845 56.287 0.019 0.000 1.004 157 K CB 0.195 32.708 32.500 0.021 0.000 0.798 157 K HN 0.770 nan 8.250 nan 0.000 0.495 158 D N -1.151 119.260 120.400 0.018 0.000 2.643 158 D HA 0.105 4.928 4.640 0.306 0.000 0.283 158 D C -0.993 175.317 176.300 0.017 0.000 1.242 158 D CA -0.726 53.288 54.000 0.022 0.000 0.863 158 D CB 1.734 42.552 40.800 0.030 0.000 1.382 158 D HN -0.335 nan 8.370 nan 0.000 0.444 159 V N 0.639 120.568 119.914 0.026 0.000 2.681 159 V HA 0.395 4.699 4.120 0.306 0.000 0.306 159 V C 0.541 176.617 176.094 -0.030 0.000 1.077 159 V CA 0.760 63.053 62.300 -0.012 0.000 1.224 159 V CB -0.091 31.755 31.823 0.039 0.000 0.879 159 V HN 0.624 nan 8.190 nan 0.000 0.494 160 A N 5.284 128.023 122.820 -0.134 0.000 2.515 160 A HA 0.801 5.305 4.320 0.306 0.000 0.298 160 A C -0.889 176.585 177.584 -0.183 0.000 1.059 160 A CA -0.640 51.332 52.037 -0.110 0.000 0.698 160 A CB 0.957 19.940 19.000 -0.028 0.000 1.289 160 A HN 0.488 nan 8.150 nan 0.000 0.404 161 F N 0.841 120.732 119.950 -0.097 0.000 2.518 161 F HA 0.436 5.048 4.527 0.141 0.000 0.359 161 F C 0.484 176.171 175.800 -0.188 0.000 1.118 161 F CA 0.277 58.187 58.000 -0.150 0.000 1.287 161 F CB 0.559 39.538 39.000 -0.034 0.000 1.132 161 F HN 0.359 nan 8.300 nan 0.000 0.587 162 L N 1.443 122.659 121.223 -0.012 0.000 2.319 162 L HA 0.518 5.042 4.340 0.306 0.000 0.267 162 L C 0.714 177.492 176.870 -0.154 0.000 1.011 162 L CA -1.057 53.664 54.840 -0.198 0.000 0.818 162 L CB 1.785 43.540 42.059 -0.507 0.000 1.316 162 L HN 0.681 nan 8.230 nan 0.000 0.432 163 G N 2.871 111.582 108.800 -0.148 0.000 3.213 163 G HA2 0.496 4.640 3.960 0.306 0.000 0.263 163 G HA3 0.496 4.640 3.960 0.306 0.000 0.263 163 G C -0.310 174.533 174.900 -0.096 0.000 0.829 163 G CA 0.100 45.132 45.100 -0.114 0.000 1.983 163 G HN 0.333 nan 8.290 nan 0.000 0.616 164 I N 0.716 121.231 120.570 -0.091 0.000 2.656 164 I HA 0.548 4.902 4.170 0.306 0.000 0.292 164 I C -0.246 175.947 176.117 0.126 0.000 1.144 164 I CA -0.766 60.537 61.300 0.005 0.000 1.038 164 I CB 2.942 40.883 38.000 -0.099 0.000 1.244 164 I HN 0.274 nan 8.210 nan 0.000 0.420 165 T N -0.231 114.451 114.554 0.213 0.000 2.853 165 T HA 0.382 4.916 4.350 0.306 0.000 0.311 165 T C -1.188 173.559 174.700 0.078 0.000 1.307 165 T CA -0.727 61.498 62.100 0.207 0.000 1.019 165 T CB 2.067 70.970 68.868 0.059 0.000 1.264 165 T HN 0.666 nan 8.240 nan 0.000 0.497 166 D N 0.508 120.817 120.400 -0.150 0.000 2.772 166 D HA 0.156 4.980 4.640 0.306 0.000 0.272 166 D C 1.069 177.238 176.300 -0.218 0.000 1.314 166 D CA -0.357 53.361 54.000 -0.470 0.000 0.835 166 D CB 0.860 40.951 40.800 -1.182 0.000 1.080 166 D HN 0.429 nan 8.370 nan 0.000 0.482 167 Q N 1.206 120.946 119.800 -0.100 0.000 2.124 167 Q HA -0.116 4.408 4.340 0.306 0.000 0.202 167 Q C 2.084 178.046 176.000 -0.064 0.000 0.977 167 Q CA 1.582 57.349 55.803 -0.059 0.000 0.850 167 Q CB -0.093 28.626 28.738 -0.031 0.000 0.901 167 Q HN 0.394 nan 8.270 nan 0.000 0.429 168 R N -1.155 119.304 120.500 -0.068 0.000 2.061 168 R HA -0.015 4.509 4.340 0.306 0.000 0.230 168 R C -0.156 176.105 176.300 -0.065 0.000 1.140 168 R CA 1.598 57.665 56.100 -0.054 0.000 0.940 168 R CB 0.025 30.299 30.300 -0.043 0.000 0.839 168 R HN 0.155 nan 8.270 nan 0.000 0.429 169 T N 0.923 115.421 114.554 -0.093 0.000 2.881 169 T HA 0.103 4.637 4.350 0.306 0.000 0.291 169 T C -1.514 173.096 174.700 -0.150 0.000 0.990 169 T CA -0.662 61.382 62.100 -0.094 0.000 0.976 169 T CB 1.912 70.738 68.868 -0.071 0.000 0.970 169 T HN 0.140 nan 8.240 nan 0.000 0.438 170 E N 3.006 123.128 120.200 -0.130 0.000 2.529 170 E HA -0.023 4.511 4.350 0.306 0.000 0.259 170 E C 0.969 177.457 176.600 -0.186 0.000 0.966 170 E CA 0.907 57.211 56.400 -0.161 0.000 0.937 170 E CB -0.090 29.555 29.700 -0.093 0.000 0.923 170 E HN 0.744 nan 8.360 nan 0.000 0.468 171 N N 1.931 120.451 118.700 -0.300 0.000 2.878 171 N HA -0.180 4.744 4.740 0.306 0.000 0.247 171 N C -1.242 174.158 175.510 -0.184 0.000 1.021 171 N CA 0.568 53.493 53.050 -0.209 0.000 0.873 171 N CB -0.482 37.977 38.487 -0.046 0.000 1.128 171 N HN 0.211 nan 8.380 nan 0.000 0.571 172 V N 2.540 122.256 119.914 -0.329 0.000 2.304 172 V HA 0.419 4.723 4.120 0.306 0.000 0.278 172 V C -0.253 175.693 176.094 -0.245 0.000 1.018 172 V CA -0.354 61.860 62.300 -0.144 0.000 0.814 172 V CB 0.414 32.188 31.823 -0.082 0.000 1.021 172 V HN 0.105 nan 8.190 nan 0.000 0.440 173 F N 3.160 123.196 119.950 0.144 0.000 2.404 173 F HA 0.526 5.224 4.527 0.285 0.000 0.345 173 F C 0.841 176.714 175.800 0.122 0.000 1.110 173 F CA -0.182 57.921 58.000 0.172 0.000 1.130 173 F CB 1.049 40.237 39.000 0.313 0.000 1.129 173 F HN 0.443 nan 8.300 nan 0.000 0.500 174 E N 1.242 121.573 120.200 0.218 0.000 2.312 174 E HA 0.272 4.806 4.350 0.306 0.000 0.267 174 E C -1.194 175.472 176.600 0.110 0.000 0.894 174 E CA -1.210 55.269 56.400 0.132 0.000 0.773 174 E CB 1.702 31.439 29.700 0.060 0.000 1.241 174 E HN 0.542 nan 8.360 nan 0.000 0.432 175 D N 0.627 121.071 120.400 0.072 0.000 2.414 175 D HA -0.002 4.822 4.640 0.306 0.000 0.251 175 D C 1.011 177.317 176.300 0.010 0.000 1.252 175 D CA -0.327 53.693 54.000 0.033 0.000 0.999 175 D CB 0.610 41.425 40.800 0.024 0.000 1.093 175 D HN 0.382 nan 8.370 nan 0.000 0.515 176 L N -0.972 120.241 121.223 -0.016 0.000 2.456 176 L HA -0.060 4.463 4.340 0.306 0.000 0.224 176 L C 1.853 178.711 176.870 -0.020 0.000 1.148 176 L CA 1.405 56.229 54.840 -0.027 0.000 0.825 176 L CB -0.888 41.141 42.059 -0.050 0.000 0.937 176 L HN 0.645 nan 8.230 nan 0.000 0.450 177 T N -3.726 110.821 114.554 -0.012 0.000 3.206 177 T HA 0.290 4.824 4.350 0.306 0.000 0.253 177 T C 1.316 176.015 174.700 -0.001 0.000 1.042 177 T CA 0.278 62.373 62.100 -0.009 0.000 0.931 177 T CB 0.391 69.253 68.868 -0.009 0.000 1.029 177 T HN 0.425 nan 8.240 nan 0.000 0.564 178 G N 1.464 110.266 108.800 0.004 0.000 2.160 178 G HA2 -0.259 3.885 3.960 0.306 0.000 0.251 178 G HA3 -0.259 3.885 3.960 0.306 0.000 0.251 178 G C -0.136 174.775 174.900 0.019 0.000 1.008 178 G CA -0.103 45.002 45.100 0.009 0.000 0.724 178 G HN 0.707 nan 8.290 nan 0.000 0.514 179 N N 0.156 118.872 118.700 0.027 0.000 2.437 179 N HA 0.384 5.308 4.740 0.306 0.000 0.259 179 N C 0.511 176.057 175.510 0.059 0.000 0.983 179 N CA -0.672 52.399 53.050 0.036 0.000 0.937 179 N CB 0.571 39.076 38.487 0.030 0.000 1.122 179 N HN 0.392 nan 8.380 nan 0.000 0.499 180 R N 2.130 122.669 120.500 0.065 0.000 2.538 180 R HA 0.040 4.564 4.340 0.306 0.000 0.282 180 R C 0.155 176.524 176.300 0.115 0.000 1.009 180 R CA -0.116 56.041 56.100 0.095 0.000 1.063 180 R CB 0.194 30.543 30.300 0.082 0.000 0.945 180 R HN 0.427 nan 8.270 nan 0.000 0.414 181 V N 2.413 122.424 119.914 0.163 0.000 2.953 181 V HA 0.272 4.576 4.120 0.306 0.000 0.304 181 V C 1.057 177.249 176.094 0.164 0.000 1.073 181 V CA -0.361 62.042 62.300 0.173 0.000 1.064 181 V CB 1.733 33.690 31.823 0.223 0.000 1.047 181 V HN 0.925 nan 8.190 nan 0.000 0.478 182 R N 2.126 122.718 120.500 0.154 0.000 2.049 182 R HA 0.162 4.686 4.340 0.306 0.000 0.202 182 R C 0.406 176.780 176.300 0.124 0.000 1.306 182 R CA -0.178 55.998 56.100 0.128 0.000 1.107 182 R CB -0.132 30.235 30.300 0.112 0.000 0.996 182 R HN 0.792 nan 8.270 nan 0.000 0.469 183 Y N 3.014 123.326 120.300 0.020 0.000 2.526 183 Y HA 0.091 4.824 4.550 0.306 0.000 0.330 183 Y C -0.688 175.124 175.900 -0.146 0.000 1.156 183 Y CA 0.616 58.684 58.100 -0.054 0.000 1.419 183 Y CB 0.647 39.091 38.460 -0.027 0.000 1.250 183 Y HN 0.272 nan 8.280 nan 0.000 0.540 184 T N 2.441 116.338 114.554 -1.096 0.000 2.900 184 T HA 0.341 4.875 4.350 0.306 0.000 0.303 184 T C -0.916 172.548 174.700 -2.060 0.000 1.142 184 T CA -1.121 59.976 62.100 -1.672 0.000 1.007 184 T CB 1.641 69.943 68.868 -0.944 0.000 1.156 184 T HN 0.606 nan 8.240 nan 0.000 0.490 185 N N 0.523 117.601 118.700 -2.703 0.000 2.646 185 N HA 0.265 5.188 4.740 0.306 0.000 0.296 185 N C -1.490 173.275 175.510 -1.242 0.000 1.886 185 N CA -0.723 51.327 53.050 -1.666 0.000 0.855 185 N CB 0.180 37.862 38.487 -1.341 0.000 1.336 185 N HN 0.725 nan 8.380 nan 0.000 0.496 186 W N 1.236 122.090 121.300 -0.744 0.000 2.223 186 W HA 0.156 4.988 4.660 0.286 0.000 0.334 186 W C 1.386 177.776 176.519 -0.215 0.000 1.334 186 W CA -0.340 56.802 57.345 -0.337 0.000 1.246 186 W CB 0.341 29.653 29.460 -0.246 0.000 1.184 186 W HN 0.193 nan 8.180 nan 0.000 0.563 187 N N 1.743 120.554 118.700 0.185 0.000 2.453 187 N HA -0.069 4.855 4.740 0.306 0.000 0.253 187 N C -0.030 175.524 175.510 0.073 0.000 1.252 187 N CA -0.574 52.529 53.050 0.089 0.000 0.917 187 N CB 0.566 39.115 38.487 0.103 0.000 1.117 187 N HN 0.394 nan 8.380 nan 0.000 0.442 188 E N 1.292 121.508 120.200 0.027 0.000 2.480 188 E HA 0.101 4.634 4.350 0.306 0.000 0.258 188 E C 0.761 177.363 176.600 0.004 0.000 0.984 188 E CA 1.334 57.739 56.400 0.008 0.000 0.930 188 E CB -0.132 29.567 29.700 -0.002 0.000 0.936 188 E HN 0.739 nan 8.360 nan 0.000 0.466 189 G N 3.682 112.471 108.800 -0.018 0.000 2.194 189 G HA2 -0.199 3.944 3.960 0.306 0.000 0.236 189 G HA3 -0.199 3.944 3.960 0.306 0.000 0.236 189 G C -0.150 174.713 174.900 -0.062 0.000 0.987 189 G CA 0.204 45.285 45.100 -0.033 0.000 0.635 189 G HN 0.518 nan 8.290 nan 0.000 0.520 190 E N 1.150 121.311 120.200 -0.065 0.000 2.212 190 E HA 0.537 5.071 4.350 0.306 0.000 0.270 190 E C -2.557 173.750 176.600 -0.489 0.000 0.956 190 E CA -1.960 54.344 56.400 -0.160 0.000 0.825 190 E CB 2.080 31.817 29.700 0.061 0.000 1.167 190 E HN 0.241 nan 8.360 nan 0.000 0.400 191 P HA 0.158 nan 4.420 nan 0.000 0.286 191 P C -0.067 177.051 177.300 -0.303 0.000 1.269 191 P CA -0.299 62.364 63.100 -0.728 0.000 0.787 191 P CB 0.693 31.723 31.700 -1.117 0.000 0.920 192 N N 1.878 120.489 118.700 -0.149 0.000 2.184 192 N HA -0.055 4.869 4.740 0.306 0.000 0.206 192 N C 0.369 175.860 175.510 -0.031 0.000 1.151 192 N CA -0.377 52.627 53.050 -0.077 0.000 0.878 192 N CB -1.008 37.450 38.487 -0.049 0.000 1.014 192 N HN 0.241 nan 8.380 nan 0.000 0.512 193 N N 0.475 119.171 118.700 -0.007 0.000 2.699 193 N HA -0.188 4.735 4.740 0.306 0.000 0.256 193 N C -0.398 175.124 175.510 0.020 0.000 0.993 193 N CA 0.741 53.804 53.050 0.022 0.000 0.759 193 N CB -1.462 37.031 38.487 0.010 0.000 0.906 193 N HN 0.422 nan 8.380 nan 0.000 0.541 194 V N -1.194 118.736 119.914 0.026 0.000 2.872 194 V HA 0.582 4.886 4.120 0.306 0.000 0.307 194 V C 1.813 177.925 176.094 0.030 0.000 1.072 194 V CA 0.246 62.561 62.300 0.025 0.000 1.148 194 V CB 0.822 32.663 31.823 0.030 0.000 0.954 194 V HN 0.847 nan 8.190 nan 0.000 0.490 195 G N 4.322 113.136 108.800 0.022 0.000 2.596 195 G HA2 -0.342 3.801 3.960 0.306 0.000 0.295 195 G HA3 -0.342 3.801 3.960 0.306 0.000 0.295 195 G C 1.061 175.974 174.900 0.021 0.000 1.240 195 G CA 1.498 46.611 45.100 0.022 0.000 0.985 195 G HN 2.408 nan 8.290 nan 0.000 0.555 196 S N 0.549 116.264 115.700 0.025 0.000 2.547 196 S HA 0.412 5.065 4.470 0.306 0.000 0.235 196 S C 1.454 176.070 174.600 0.027 0.000 0.980 196 S CA 1.192 59.406 58.200 0.023 0.000 0.941 196 S CB -0.297 62.917 63.200 0.024 0.000 0.763 196 S HN 2.712 nan 8.310 nan 0.000 0.532 197 G N 0.201 109.022 108.800 0.035 0.000 2.653 197 G HA2 0.182 4.325 3.960 0.306 0.000 0.656 197 G HA3 0.182 4.325 3.960 0.306 0.000 0.656 197 G C -1.549 173.392 174.900 0.067 0.000 1.419 197 G CA -1.096 44.029 45.100 0.041 0.000 0.862 197 G HN 0.229 nan 8.290 nan 0.000 0.639 198 E N 1.198 121.447 120.200 0.082 0.000 2.235 198 E HA 0.351 4.885 4.350 0.306 0.000 0.252 198 E C -0.261 176.430 176.600 0.152 0.000 0.886 198 E CA -0.932 55.543 56.400 0.125 0.000 0.767 198 E CB 1.169 30.944 29.700 0.125 0.000 1.205 198 E HN 0.351 nan 8.360 nan 0.000 0.421 199 N N 1.035 119.826 118.700 0.152 0.000 2.177 199 N HA 0.128 5.052 4.740 0.306 0.000 0.218 199 N C -0.521 175.116 175.510 0.211 0.000 1.182 199 N CA 0.050 53.189 53.050 0.148 0.000 0.882 199 N CB 0.559 39.080 38.487 0.057 0.000 1.052 199 N HN 0.272 nan 8.380 nan 0.000 0.519 200 c N -0.021 118.727 118.600 0.246 0.000 2.668 200 c HA 0.725 5.479 4.570 0.306 0.000 0.355 200 c C 0.071 174.327 174.090 0.277 0.000 1.277 200 c CA -0.578 55.896 56.329 0.242 0.000 1.787 200 c CB 2.183 44.840 42.510 0.245 0.000 2.233 200 c HN -0.047 nan 8.230 nan 0.000 0.495 201 V N 1.706 121.736 119.914 0.192 0.000 2.789 201 V HA 0.727 5.031 4.120 0.306 0.000 0.311 201 V C -0.464 175.569 176.094 -0.102 0.000 1.073 201 V CA -0.410 61.909 62.300 0.032 0.000 0.921 201 V CB 1.661 33.378 31.823 -0.177 0.000 1.009 201 V HN 0.813 nan 8.190 nan 0.000 0.426 202 V N 2.336 122.090 119.914 -0.267 0.000 2.914 202 V HA 0.780 5.084 4.120 0.306 0.000 0.314 202 V C -0.838 175.054 176.094 -0.337 0.000 1.084 202 V CA -1.079 60.970 62.300 -0.418 0.000 0.963 202 V CB 2.000 33.332 31.823 -0.819 0.000 1.025 202 V HN 0.769 nan 8.190 nan 0.000 0.432 203 L N 3.458 124.504 121.223 -0.296 0.000 2.257 203 L HA 0.570 5.094 4.340 0.306 0.000 0.290 203 L C -0.181 176.633 176.870 -0.094 0.000 1.044 203 L CA -0.118 54.628 54.840 -0.157 0.000 0.810 203 L CB 0.610 42.580 42.059 -0.149 0.000 1.193 203 L HN 0.744 nan 8.230 nan 0.000 0.425 204 L N 3.103 124.312 121.223 -0.023 0.000 2.474 204 L HA 0.164 4.688 4.340 0.306 0.000 0.259 204 L C 1.655 178.525 176.870 -0.001 0.000 1.232 204 L CA 0.182 55.014 54.840 -0.013 0.000 0.821 204 L CB 0.536 42.607 42.059 0.019 0.000 1.108 204 L HN 0.776 nan 8.230 nan 0.000 0.495 205 T N -2.967 111.589 114.554 0.004 0.000 3.098 205 T HA -0.080 4.454 4.350 0.306 0.000 0.266 205 T C 0.969 175.675 174.700 0.010 0.000 1.145 205 T CA 0.835 62.939 62.100 0.007 0.000 1.092 205 T CB -0.562 68.312 68.868 0.010 0.000 0.908 205 T HN 0.719 nan 8.240 nan 0.000 0.526 206 N N 0.592 119.300 118.700 0.014 0.000 2.235 206 N HA 0.287 5.211 4.740 0.306 0.000 0.209 206 N C 1.460 176.980 175.510 0.018 0.000 1.122 206 N CA 0.275 53.333 53.050 0.013 0.000 0.845 206 N CB -0.074 38.419 38.487 0.011 0.000 1.004 206 N HN 0.492 nan 8.380 nan 0.000 0.499 207 G N -0.126 108.693 108.800 0.030 0.000 2.253 207 G HA2 -0.296 3.848 3.960 0.306 0.000 0.251 207 G HA3 -0.296 3.848 3.960 0.306 0.000 0.251 207 G C 0.022 174.980 174.900 0.096 0.000 0.998 207 G CA 0.299 45.432 45.100 0.055 0.000 0.621 207 G HN 0.370 nan 8.290 nan 0.000 0.524 208 K N -0.180 120.255 120.400 0.058 0.000 2.138 208 K HA 0.416 4.920 4.320 0.306 0.000 0.251 208 K C 0.094 176.817 176.600 0.206 0.000 1.015 208 K CA -0.358 55.948 56.287 0.032 0.000 0.917 208 K CB 0.464 32.967 32.500 0.004 0.000 1.021 208 K HN 0.244 nan 8.250 nan 0.000 0.485 209 W N 0.487 121.698 121.300 -0.148 0.000 2.516 209 W HA 0.339 5.190 4.660 0.318 0.000 0.343 209 W C 0.409 176.969 176.519 0.068 0.000 1.094 209 W CA -0.796 56.444 57.345 -0.174 0.000 1.250 209 W CB 0.056 29.177 29.460 -0.565 0.000 1.308 209 W HN 0.483 nan 8.180 nan 0.000 0.588 210 N N 1.521 120.396 118.700 0.292 0.000 2.260 210 N HA 0.176 5.100 4.740 0.306 0.000 0.293 210 N C -1.504 174.173 175.510 0.278 0.000 1.058 210 N CA -0.513 52.702 53.050 0.276 0.000 0.824 210 N CB 1.372 39.917 38.487 0.098 0.000 1.551 210 N HN 0.353 nan 8.380 nan 0.000 0.475 211 D N 1.388 121.971 120.400 0.305 0.000 2.256 211 D HA 0.408 5.232 4.640 0.306 0.000 0.250 211 D C 0.162 176.556 176.300 0.156 0.000 1.093 211 D CA -0.353 53.806 54.000 0.265 0.000 0.882 211 D CB 1.193 42.137 40.800 0.239 0.000 1.185 211 D HN 0.282 nan 8.370 nan 0.000 0.437 212 V N -2.332 117.679 119.914 0.162 0.000 3.160 212 V HA 0.670 4.974 4.120 0.306 0.000 0.310 212 V C -3.038 173.200 176.094 0.240 0.000 1.181 212 V CA -2.737 59.666 62.300 0.172 0.000 1.047 212 V CB 1.649 33.534 31.823 0.104 0.000 1.068 212 V HN 0.286 nan 8.190 nan 0.000 0.441 213 P HA 0.313 nan 4.420 nan 0.000 0.271 213 P C 0.512 178.001 177.300 0.316 0.000 1.220 213 P CA -0.022 63.212 63.100 0.224 0.000 0.768 213 P CB 0.749 32.554 31.700 0.175 0.000 0.848 214 c N 1.426 120.168 118.600 0.237 0.000 2.419 214 c HA -0.111 4.642 4.570 0.306 0.000 0.281 214 c C 2.377 176.605 174.090 0.230 0.000 1.336 214 c CA 1.759 58.217 56.329 0.214 0.000 1.770 214 c CB -1.671 40.881 42.510 0.070 0.000 1.929 214 c HN 0.628 nan 8.230 nan 0.000 0.509 215 S N -0.358 115.452 115.700 0.184 0.000 2.562 215 S HA 0.006 4.660 4.470 0.306 0.000 0.221 215 S C -0.048 174.646 174.600 0.157 0.000 0.975 215 S CA 0.355 58.640 58.200 0.141 0.000 0.918 215 S CB -0.315 62.935 63.200 0.084 0.000 0.772 215 S HN 0.524 nan 8.310 nan 0.000 0.531 216 D N 2.288 122.823 120.400 0.226 0.000 2.339 216 D HA 0.455 5.279 4.640 0.306 0.000 0.245 216 D C -0.394 175.899 176.300 -0.011 0.000 1.115 216 D CA 0.114 54.151 54.000 0.062 0.000 0.917 216 D CB 1.306 42.141 40.800 0.059 0.000 1.192 216 D HN 0.103 nan 8.370 nan 0.000 0.428 217 S N 0.609 116.092 115.700 -0.362 0.000 2.508 217 S HA 0.669 5.323 4.470 0.306 0.000 0.284 217 S C -0.679 173.417 174.600 -0.840 0.000 1.192 217 S CA -0.481 57.528 58.200 -0.318 0.000 1.070 217 S CB 0.360 63.458 63.200 -0.170 0.000 1.004 217 S HN 0.245 nan 8.310 nan 0.000 0.493 218 F N 0.328 120.168 119.950 -0.183 0.000 2.711 218 F HA 0.457 5.101 4.527 0.195 0.000 0.313 218 F C -0.159 175.577 175.800 -0.107 0.000 1.141 218 F CA -1.152 56.672 58.000 -0.292 0.000 0.941 218 F CB 0.780 39.348 39.000 -0.721 0.000 1.349 218 F HN 0.278 nan 8.300 nan 0.000 0.464 219 L N 1.515 122.814 121.223 0.126 0.000 2.474 219 L HA 0.446 4.970 4.340 0.306 0.000 0.259 219 L C -0.287 176.681 176.870 0.164 0.000 1.232 219 L CA -0.452 54.456 54.840 0.114 0.000 0.821 219 L CB 0.657 42.761 42.059 0.075 0.000 1.108 219 L HN 0.419 nan 8.230 nan 0.000 0.495 220 V N 1.754 121.766 119.914 0.164 0.000 2.709 220 V HA 0.493 4.796 4.120 0.306 0.000 0.308 220 V C -0.683 175.487 176.094 0.127 0.000 1.062 220 V CA -0.518 61.894 62.300 0.186 0.000 0.901 220 V CB 2.318 34.261 31.823 0.200 0.000 1.003 220 V HN 0.359 nan 8.190 nan 0.000 0.425 221 V N 6.117 126.092 119.914 0.102 0.000 2.384 221 V HA 0.447 4.751 4.120 0.306 0.000 0.287 221 V C 0.075 176.239 176.094 0.117 0.000 1.020 221 V CA -0.452 61.912 62.300 0.107 0.000 0.850 221 V CB 1.305 33.154 31.823 0.044 0.000 0.987 221 V HN 1.029 nan 8.190 nan 0.000 0.436 222 c N 4.037 122.736 118.600 0.165 0.000 2.364 222 c HA 0.609 5.363 4.570 0.306 0.000 0.356 222 c C 0.309 174.426 174.090 0.046 0.000 1.201 222 c CA -0.574 55.777 56.329 0.037 0.000 2.227 222 c CB 0.858 43.411 42.510 0.071 0.000 2.387 222 c HN 0.947 nan 8.230 nan 0.000 0.546 223 E N 0.877 120.893 120.200 -0.306 0.000 2.222 223 E HA 0.696 5.230 4.350 0.306 0.000 0.267 223 E C -1.745 174.428 176.600 -0.712 0.000 0.884 223 E CA -0.278 55.955 56.400 -0.277 0.000 0.764 223 E CB 0.964 30.633 29.700 -0.052 0.000 1.169 223 E HN 0.566 nan 8.360 nan 0.000 0.413 224 F N 1.178 121.040 119.950 -0.148 0.000 2.613 224 F HA 0.535 5.248 4.527 0.309 0.000 0.314 224 F C 0.097 175.732 175.800 -0.275 0.000 1.075 224 F CA -0.477 57.468 58.000 -0.091 0.000 0.945 224 F CB 2.252 41.293 39.000 0.068 0.000 1.310 224 F HN 0.544 nan 8.300 nan 0.000 0.467 225 S N 0.000 115.674 115.700 -0.043 0.000 2.498 225 S HA 0.000 4.654 4.470 0.306 0.000 0.327 225 S CA 0.000 58.033 58.200 -0.277 0.000 1.107 225 S CB 0.000 63.034 63.200 -0.277 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517