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 1kze_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 0.000 176.230 176.600 -0.617 0.000 0.988 114 K CA 0.000 56.110 56.287 -0.295 0.000 0.838 114 K CB 0.000 32.400 32.500 -0.167 0.000 1.064 115 K N 1.657 121.735 120.400 -0.537 0.000 2.143 115 K HA 0.343 4.852 4.320 0.315 0.000 0.272 115 K C -1.162 174.960 176.600 -0.796 0.000 1.001 115 K CA -0.464 55.390 56.287 -0.722 0.000 0.915 115 K CB 0.807 32.924 32.500 -0.638 0.000 1.047 115 K HN 0.332 nan 8.250 nan 0.000 0.458 116 Y N 1.488 121.532 120.300 -0.427 0.000 2.393 116 Y HA 0.426 5.164 4.550 0.314 0.000 0.341 116 Y C -0.512 175.184 175.900 -0.341 0.000 0.988 116 Y CA -1.252 56.681 58.100 -0.279 0.000 1.078 116 Y CB 1.151 39.575 38.460 -0.060 0.000 1.203 116 Y HN 0.328 nan 8.280 nan 0.000 0.453 117 F N 3.129 123.243 119.950 0.273 0.000 2.495 117 F HA 0.673 5.390 4.527 0.316 0.000 0.327 117 F C -0.280 175.640 175.800 0.199 0.000 1.103 117 F CA -1.092 57.032 58.000 0.207 0.000 0.949 117 F CB 1.627 40.694 39.000 0.111 0.000 1.142 117 F HN 0.250 nan 8.300 nan 0.000 0.457 118 M N 2.074 121.922 119.600 0.414 0.000 2.393 118 M HA 0.406 5.074 4.480 0.315 0.000 0.299 118 M C -0.562 175.874 176.300 0.227 0.000 1.103 118 M CA -0.736 54.730 55.300 0.277 0.000 0.910 118 M CB 2.436 35.194 32.600 0.262 0.000 1.659 118 M HN 0.507 nan 8.290 nan 0.000 0.445 119 S N 1.418 117.211 115.700 0.154 0.000 2.525 119 S HA 0.629 5.288 4.470 0.315 0.000 0.290 119 S C 0.032 174.695 174.600 0.105 0.000 1.152 119 S CA -0.599 57.671 58.200 0.118 0.000 1.072 119 S CB 1.094 64.344 63.200 0.084 0.000 1.027 119 S HN 0.764 nan 8.310 nan 0.000 0.500 120 S N 3.037 118.798 115.700 0.101 0.000 2.624 120 S HA 0.352 5.011 4.470 0.315 0.000 0.263 120 S C 0.917 175.558 174.600 0.069 0.000 1.287 120 S CA -0.587 57.666 58.200 0.089 0.000 0.990 120 S CB 0.880 64.139 63.200 0.098 0.000 0.950 120 S HN 0.580 nan 8.310 nan 0.000 0.561 121 V N 0.657 120.606 119.914 0.057 0.000 2.922 121 V HA 0.152 4.461 4.120 0.315 0.000 0.242 121 V C 1.265 177.382 176.094 0.038 0.000 1.094 121 V CA 0.865 63.191 62.300 0.043 0.000 1.106 121 V CB -0.729 31.114 31.823 0.034 0.000 0.799 121 V HN 0.899 nan 8.190 nan 0.000 0.474 122 R N 0.956 121.482 120.500 0.043 0.000 2.674 122 R HA 0.635 5.164 4.340 0.315 0.000 0.266 122 R C -0.510 175.818 176.300 0.047 0.000 1.016 122 R CA -0.800 55.322 56.100 0.036 0.000 1.062 122 R CB 1.141 31.460 30.300 0.032 0.000 1.142 122 R HN 0.111 nan 8.270 nan 0.000 0.517 123 R N 1.344 121.861 120.500 0.028 0.000 2.428 123 R HA 0.489 5.018 4.340 0.315 0.000 0.294 123 R C -0.120 176.211 176.300 0.051 0.000 1.000 123 R CA -0.588 55.529 56.100 0.029 0.000 0.960 123 R CB 1.598 31.869 30.300 -0.048 0.000 1.076 123 R HN 0.755 nan 8.270 nan 0.000 0.475 124 M N 0.286 119.958 119.600 0.120 0.000 2.732 124 M HA 0.536 5.205 4.480 0.315 0.000 0.272 124 M C -2.998 173.475 176.300 0.289 0.000 1.203 124 M CA -2.340 53.045 55.300 0.142 0.000 0.841 124 M CB 2.713 35.383 32.600 0.117 0.000 1.685 124 M HN 0.264 nan 8.290 nan 0.000 0.492 125 P HA 0.136 nan 4.420 nan 0.000 0.274 125 P C 0.517 177.842 177.300 0.042 0.000 1.246 125 P CA -0.450 62.810 63.100 0.267 0.000 0.795 125 P CB 1.155 32.932 31.700 0.129 0.000 1.006 126 L N 2.004 123.016 121.223 -0.351 0.000 2.013 126 L HA -0.226 4.303 4.340 0.315 0.000 0.212 126 L C 2.050 178.754 176.870 -0.277 0.000 1.073 126 L CA 2.072 56.504 54.840 -0.681 0.000 0.753 126 L CB -1.334 40.241 42.059 -0.807 0.000 0.890 126 L HN 0.296 nan 8.230 nan 0.000 0.432 127 N N -0.495 118.113 118.700 -0.153 0.000 2.149 127 N HA -0.181 4.748 4.740 0.315 0.000 0.188 127 N C 1.884 177.361 175.510 -0.054 0.000 1.019 127 N CA 1.188 54.187 53.050 -0.086 0.000 0.857 127 N CB -0.305 38.153 38.487 -0.049 0.000 0.997 127 N HN 0.373 nan 8.380 nan 0.000 0.426 128 R N 0.796 121.278 120.500 -0.029 0.000 2.090 128 R HA 0.123 4.652 4.340 0.315 0.000 0.228 128 R C 2.072 178.377 176.300 0.007 0.000 1.110 128 R CA 0.750 56.852 56.100 0.003 0.000 0.973 128 R CB -0.653 29.665 30.300 0.031 0.000 0.869 128 R HN 0.204 nan 8.270 nan 0.000 0.440 129 A N 1.613 124.429 122.820 -0.007 0.000 1.902 129 A HA -0.167 4.342 4.320 0.315 0.000 0.217 129 A C 2.098 179.669 177.584 -0.021 0.000 1.181 129 A CA 1.369 53.414 52.037 0.013 0.000 0.623 129 A CB -0.271 18.731 19.000 0.003 0.000 0.818 129 A HN 0.206 nan 8.150 nan 0.000 0.443 130 K N -0.401 119.959 120.400 -0.066 0.000 2.026 130 K HA -0.087 4.422 4.320 0.315 0.000 0.208 130 K C 2.316 178.898 176.600 -0.029 0.000 1.048 130 K CA 1.179 57.429 56.287 -0.062 0.000 0.929 130 K CB -0.330 32.123 32.500 -0.078 0.000 0.713 130 K HN 0.441 nan 8.250 nan 0.000 0.439 131 A N 1.355 124.165 122.820 -0.017 0.000 1.933 131 A HA -0.156 4.353 4.320 0.315 0.000 0.218 131 A C 2.065 179.661 177.584 0.020 0.000 1.175 131 A CA 1.129 53.167 52.037 0.001 0.000 0.628 131 A CB -0.469 18.533 19.000 0.003 0.000 0.814 131 A HN 0.248 nan 8.150 nan 0.000 0.444 132 L N -0.063 121.178 121.223 0.029 0.000 1.994 132 L HA -0.163 4.366 4.340 0.315 0.000 0.208 132 L C 2.462 179.377 176.870 0.074 0.000 1.071 132 L CA 2.382 57.255 54.840 0.055 0.000 0.745 132 L CB -1.085 41.013 42.059 0.065 0.000 0.892 132 L HN 0.451 nan 8.230 nan 0.000 0.431 133 c N -0.248 118.380 118.600 0.047 0.000 2.429 133 c HA -0.121 4.638 4.570 0.315 0.000 0.277 133 c C 3.130 177.235 174.090 0.026 0.000 1.262 133 c CA 1.085 57.429 56.329 0.024 0.000 1.733 133 c CB -1.470 40.989 42.510 -0.085 0.000 2.010 133 c HN 0.809 nan 8.230 nan 0.000 0.483 134 S N 1.131 116.836 115.700 0.009 0.000 2.447 134 S HA -0.181 4.478 4.470 0.315 0.000 0.233 134 S C 1.590 176.223 174.600 0.055 0.000 1.006 134 S CA 1.653 59.863 58.200 0.016 0.000 0.957 134 S CB -0.469 62.730 63.200 -0.002 0.000 0.773 134 S HN 0.599 nan 8.310 nan 0.000 0.507 135 E N 1.710 121.950 120.200 0.067 0.000 2.153 135 E HA 0.011 4.550 4.350 0.315 0.000 0.194 135 E C 1.255 177.913 176.600 0.097 0.000 0.988 135 E CA 1.035 57.477 56.400 0.069 0.000 0.811 135 E CB -0.406 29.332 29.700 0.063 0.000 0.746 135 E HN 0.677 nan 8.360 nan 0.000 0.466 136 L N 0.259 121.581 121.223 0.165 0.000 2.872 136 L HA 0.237 4.766 4.340 0.315 0.000 0.245 136 L C -0.034 177.022 176.870 0.311 0.000 1.211 136 L CA 0.026 54.995 54.840 0.214 0.000 1.013 136 L CB -0.106 42.097 42.059 0.240 0.000 1.326 136 L HN 0.086 nan 8.230 nan 0.000 0.525 137 Q N -0.463 119.455 119.800 0.197 0.000 2.494 137 Q HA -0.172 4.357 4.340 0.315 0.000 0.272 137 Q C 0.527 176.614 176.000 0.144 0.000 1.145 137 Q CA 0.564 56.456 55.803 0.148 0.000 0.943 137 Q CB -1.769 27.048 28.738 0.133 0.000 1.338 137 Q HN 0.660 nan 8.270 nan 0.000 0.492 138 G N -0.188 108.630 108.800 0.030 0.000 2.887 138 G HA2 0.804 4.953 3.960 0.315 0.000 0.277 138 G HA3 0.804 4.953 3.960 0.315 0.000 0.277 138 G C -0.172 174.525 174.900 -0.339 0.000 1.346 138 G CA 0.312 45.114 45.100 -0.496 0.000 1.058 138 G HN 0.201 nan 8.290 nan 0.000 0.535 139 T N -3.542 110.767 114.554 -0.409 0.000 2.865 139 T HA 0.579 5.118 4.350 0.315 0.000 0.294 139 T C -0.594 173.990 174.700 -0.194 0.000 1.119 139 T CA -0.651 61.320 62.100 -0.215 0.000 1.007 139 T CB 1.411 70.191 68.868 -0.146 0.000 1.225 139 T HN 0.479 nan 8.240 nan 0.000 0.515 140 V N 1.832 121.678 119.914 -0.114 0.000 2.572 140 V HA 0.495 4.804 4.120 0.315 0.000 0.291 140 V C 1.310 177.374 176.094 -0.051 0.000 1.039 140 V CA -0.497 61.759 62.300 -0.074 0.000 1.055 140 V CB 0.179 31.959 31.823 -0.072 0.000 0.969 140 V HN 1.257 nan 8.190 nan 0.000 0.482 141 A N 4.457 127.274 122.820 -0.004 0.000 2.584 141 A HA 0.330 4.839 4.320 0.315 0.000 0.239 141 A C 0.613 178.174 177.584 -0.039 0.000 1.043 141 A CA 0.413 52.483 52.037 0.054 0.000 0.756 141 A CB -0.287 18.732 19.000 0.031 0.000 0.963 141 A HN 0.870 nan 8.150 nan 0.000 0.511 142 T N 6.207 120.772 114.554 0.018 0.000 3.009 142 T HA 0.467 5.006 4.350 0.315 0.000 0.346 142 T C -2.768 171.954 174.700 0.036 0.000 1.092 142 T CA -0.763 61.320 62.100 -0.028 0.000 1.080 142 T CB 1.262 70.127 68.868 -0.005 0.000 1.037 142 T HN 0.600 nan 8.240 nan 0.000 0.487 143 P HA 0.250 nan 4.420 nan 0.000 0.271 143 P C 0.223 177.603 177.300 0.133 0.000 1.220 143 P CA -0.477 62.662 63.100 0.065 0.000 0.768 143 P CB 1.162 32.924 31.700 0.103 0.000 0.848 144 R N 2.064 122.571 120.500 0.013 0.000 2.334 144 R HA 0.172 4.700 4.340 0.315 0.000 0.212 144 R C 0.395 176.550 176.300 -0.241 0.000 0.897 144 R CA 0.181 56.281 56.100 -0.000 0.000 1.056 144 R CB -0.499 29.810 30.300 0.014 0.000 1.046 144 R HN 0.667 nan 8.270 nan 0.000 0.513 145 N N -2.606 115.735 118.700 -0.599 0.000 3.116 145 N HA 0.217 5.146 4.740 0.315 0.000 0.244 145 N C 0.103 174.985 175.510 -1.046 0.000 1.485 145 N CA -0.121 52.353 53.050 -0.959 0.000 0.884 145 N CB 0.218 38.484 38.487 -0.367 0.000 1.415 145 N HN -0.209 nan 8.380 nan 0.000 0.524 146 A N -0.426 121.960 122.820 -0.722 0.000 1.972 146 A HA -0.163 4.346 4.320 0.315 0.000 0.219 146 A C 1.842 179.340 177.584 -0.144 0.000 1.169 146 A CA 2.149 54.029 52.037 -0.261 0.000 0.635 146 A CB -0.992 17.978 19.000 -0.050 0.000 0.810 146 A HN 0.838 nan 8.150 nan 0.000 0.446 147 E N 0.386 120.504 120.200 -0.138 0.000 2.047 147 E HA -0.180 4.359 4.350 0.315 0.000 0.191 147 E C 1.876 178.457 176.600 -0.032 0.000 0.987 147 E CA 1.709 58.075 56.400 -0.057 0.000 0.799 147 E CB -0.227 29.451 29.700 -0.037 0.000 0.752 147 E HN 0.717 nan 8.360 nan 0.000 0.449 148 E N -0.244 119.924 120.200 -0.052 0.000 2.106 148 E HA -0.172 4.367 4.350 0.315 0.000 0.192 148 E C 1.942 178.462 176.600 -0.132 0.000 0.984 148 E CA 0.970 57.372 56.400 0.004 0.000 0.806 148 E CB -0.193 29.546 29.700 0.065 0.000 0.750 148 E HN 0.247 nan 8.360 nan 0.000 0.458 149 N N 1.045 119.687 118.700 -0.097 0.000 2.120 149 N HA -0.147 4.782 4.740 0.315 0.000 0.188 149 N C 1.751 177.236 175.510 -0.042 0.000 1.024 149 N CA 1.131 54.174 53.050 -0.012 0.000 0.852 149 N CB 0.145 38.727 38.487 0.158 0.000 1.003 149 N HN 0.014 nan 8.380 nan 0.000 0.424 150 R N -0.267 120.216 120.500 -0.028 0.000 2.092 150 R HA 0.010 4.539 4.340 0.315 0.000 0.231 150 R C 2.146 178.431 176.300 -0.026 0.000 1.119 150 R CA 1.135 57.226 56.100 -0.015 0.000 0.970 150 R CB -0.333 29.966 30.300 -0.001 0.000 0.864 150 R HN 0.249 nan 8.270 nan 0.000 0.440 151 A N 1.227 124.030 122.820 -0.027 0.000 1.972 151 A HA -0.115 4.394 4.320 0.315 0.000 0.219 151 A C 2.097 179.628 177.584 -0.088 0.000 1.169 151 A CA 1.122 53.175 52.037 0.027 0.000 0.635 151 A CB -0.384 18.736 19.000 0.201 0.000 0.810 151 A HN 0.176 nan 8.150 nan 0.000 0.446 152 I N -0.920 119.455 120.570 -0.324 0.000 2.439 152 I HA -0.247 4.112 4.170 0.315 0.000 0.251 152 I C 2.698 178.726 176.117 -0.149 0.000 1.139 152 I CA 1.060 62.126 61.300 -0.391 0.000 1.438 152 I CB -0.369 37.314 38.000 -0.528 0.000 1.085 152 I HN 0.427 nan 8.210 nan 0.000 0.427 153 Q N 0.642 120.387 119.800 -0.092 0.000 2.124 153 Q HA -0.188 4.341 4.340 0.315 0.000 0.202 153 Q C 1.938 177.931 176.000 -0.012 0.000 0.977 153 Q CA 1.307 57.089 55.803 -0.035 0.000 0.850 153 Q CB -0.098 28.632 28.738 -0.012 0.000 0.901 153 Q HN 0.506 nan 8.270 nan 0.000 0.429 154 N N 0.066 118.766 118.700 -0.000 0.000 2.205 154 N HA -0.139 4.790 4.740 0.315 0.000 0.186 154 N C 1.816 177.346 175.510 0.034 0.000 1.015 154 N CA 1.666 54.730 53.050 0.024 0.000 0.862 154 N CB -0.160 38.353 38.487 0.044 0.000 0.986 154 N HN 0.290 nan 8.380 nan 0.000 0.429 155 V N -2.510 117.427 119.914 0.038 0.000 3.174 155 V HA 0.435 4.744 4.120 0.315 0.000 0.254 155 V C 0.868 176.986 176.094 0.040 0.000 1.120 155 V CA 0.127 62.461 62.300 0.057 0.000 1.114 155 V CB -0.611 31.277 31.823 0.107 0.000 0.756 155 V HN 0.117 nan 8.190 nan 0.000 0.467 156 A N 0.876 123.705 122.820 0.015 0.000 2.310 156 A HA 0.478 4.987 4.320 0.315 0.000 0.300 156 A C 0.976 178.568 177.584 0.013 0.000 1.269 156 A CA -0.386 51.657 52.037 0.011 0.000 0.909 156 A CB 0.206 19.196 19.000 -0.016 0.000 1.144 156 A HN 0.487 nan 8.150 nan 0.000 0.540 157 K N 1.042 121.454 120.400 0.021 0.000 2.459 157 K HA 0.050 4.559 4.320 0.315 0.000 0.193 157 K C -0.147 176.464 176.600 0.018 0.000 1.030 157 K CA 0.532 56.830 56.287 0.019 0.000 1.026 157 K CB 0.215 32.728 32.500 0.022 0.000 0.809 157 K HN 0.777 nan 8.250 nan 0.000 0.504 158 D N -1.250 119.162 120.400 0.019 0.000 2.692 158 D HA 0.100 4.929 4.640 0.315 0.000 0.303 158 D C -1.069 175.244 176.300 0.021 0.000 1.278 158 D CA -0.729 53.286 54.000 0.024 0.000 0.852 158 D CB 1.630 42.448 40.800 0.030 0.000 1.375 158 D HN -0.334 nan 8.370 nan 0.000 0.453 159 V N 0.697 120.632 119.914 0.035 0.000 2.584 159 V HA 0.414 4.723 4.120 0.315 0.000 0.303 159 V C 0.531 176.617 176.094 -0.013 0.000 1.035 159 V CA 0.731 63.034 62.300 0.004 0.000 1.172 159 V CB -0.115 31.745 31.823 0.062 0.000 0.896 159 V HN 0.612 nan 8.190 nan 0.000 0.486 160 A N 5.413 128.162 122.820 -0.119 0.000 2.475 160 A HA 0.782 5.291 4.320 0.315 0.000 0.301 160 A C -0.759 176.708 177.584 -0.196 0.000 1.059 160 A CA -0.691 51.282 52.037 -0.106 0.000 0.710 160 A CB 0.941 19.925 19.000 -0.026 0.000 1.288 160 A HN 0.593 nan 8.150 nan 0.000 0.408 161 F N 0.933 120.827 119.950 -0.094 0.000 2.506 161 F HA 0.347 4.960 4.527 0.143 0.000 0.351 161 F C 0.489 176.174 175.800 -0.191 0.000 1.136 161 F CA 0.578 58.488 58.000 -0.151 0.000 1.298 161 F CB 0.600 39.574 39.000 -0.044 0.000 1.145 161 F HN 0.344 nan 8.300 nan 0.000 0.593 162 L N 1.550 122.768 121.223 -0.009 0.000 2.319 162 L HA 0.485 5.014 4.340 0.315 0.000 0.267 162 L C 0.656 177.445 176.870 -0.135 0.000 1.011 162 L CA -0.975 53.749 54.840 -0.192 0.000 0.818 162 L CB 1.698 43.453 42.059 -0.506 0.000 1.316 162 L HN 0.671 nan 8.230 nan 0.000 0.432 163 G N 2.401 111.118 108.800 -0.139 0.000 3.458 163 G HA2 0.493 4.642 3.960 0.315 0.000 0.256 163 G HA3 0.493 4.642 3.960 0.315 0.000 0.256 163 G C -0.284 174.567 174.900 -0.083 0.000 0.938 163 G CA 0.070 45.110 45.100 -0.100 0.000 1.890 163 G HN 0.313 nan 8.290 nan 0.000 0.639 164 I N 0.758 121.281 120.570 -0.078 0.000 2.619 164 I HA 0.561 4.920 4.170 0.315 0.000 0.292 164 I C -0.180 176.013 176.117 0.126 0.000 1.100 164 I CA -0.758 60.552 61.300 0.016 0.000 1.043 164 I CB 2.905 40.864 38.000 -0.068 0.000 1.239 164 I HN 0.252 nan 8.210 nan 0.000 0.420 165 T N -0.099 114.567 114.554 0.186 0.000 2.821 165 T HA 0.381 4.920 4.350 0.315 0.000 0.306 165 T C -1.136 173.574 174.700 0.015 0.000 1.313 165 T CA -0.696 61.501 62.100 0.161 0.000 1.012 165 T CB 2.115 71.006 68.868 0.038 0.000 1.298 165 T HN 0.680 nan 8.240 nan 0.000 0.502 166 D N 0.388 120.666 120.400 -0.202 0.000 2.788 166 D HA 0.145 4.974 4.640 0.315 0.000 0.289 166 D C 1.021 177.177 176.300 -0.241 0.000 1.340 166 D CA -0.332 53.368 54.000 -0.500 0.000 0.831 166 D CB 0.831 40.862 40.800 -1.281 0.000 1.103 166 D HN 0.437 nan 8.370 nan 0.000 0.476 167 Q N 1.187 120.915 119.800 -0.119 0.000 2.119 167 Q HA -0.096 4.433 4.340 0.315 0.000 0.201 167 Q C 2.092 178.049 176.000 -0.072 0.000 0.972 167 Q CA 1.522 57.281 55.803 -0.073 0.000 0.847 167 Q CB -0.093 28.620 28.738 -0.041 0.000 0.903 167 Q HN 0.381 nan 8.270 nan 0.000 0.433 168 R N -1.131 119.324 120.500 -0.075 0.000 2.070 168 R HA -0.017 4.511 4.340 0.315 0.000 0.232 168 R C -0.170 176.090 176.300 -0.067 0.000 1.138 168 R CA 1.604 57.669 56.100 -0.059 0.000 0.936 168 R CB 0.053 30.324 30.300 -0.048 0.000 0.839 168 R HN 0.149 nan 8.270 nan 0.000 0.429 169 T N 0.768 115.265 114.554 -0.095 0.000 2.928 169 T HA 0.106 4.645 4.350 0.315 0.000 0.296 169 T C -1.542 173.069 174.700 -0.147 0.000 1.000 169 T CA -0.675 61.369 62.100 -0.093 0.000 0.989 169 T CB 1.931 70.758 68.868 -0.069 0.000 1.005 169 T HN 0.141 nan 8.240 nan 0.000 0.442 170 E N 2.926 123.052 120.200 -0.124 0.000 2.529 170 E HA 0.003 4.542 4.350 0.315 0.000 0.259 170 E C 0.958 177.458 176.600 -0.167 0.000 0.966 170 E CA 0.862 57.172 56.400 -0.151 0.000 0.937 170 E CB -0.039 29.610 29.700 -0.084 0.000 0.923 170 E HN 0.733 nan 8.360 nan 0.000 0.468 171 N N 1.916 120.459 118.700 -0.262 0.000 2.878 171 N HA -0.179 4.750 4.740 0.315 0.000 0.247 171 N C -1.266 174.184 175.510 -0.101 0.000 1.021 171 N CA 0.576 53.551 53.050 -0.126 0.000 0.873 171 N CB -0.469 38.018 38.487 -0.001 0.000 1.128 171 N HN 0.210 nan 8.380 nan 0.000 0.571 172 V N 2.578 122.321 119.914 -0.285 0.000 2.305 172 V HA 0.406 4.715 4.120 0.315 0.000 0.275 172 V C -0.295 175.670 176.094 -0.216 0.000 1.020 172 V CA -0.396 61.845 62.300 -0.099 0.000 0.811 172 V CB 0.381 32.165 31.823 -0.065 0.000 1.031 172 V HN 0.102 nan 8.190 nan 0.000 0.439 173 F N 3.091 123.126 119.950 0.142 0.000 2.420 173 F HA 0.519 5.223 4.527 0.295 0.000 0.352 173 F C 0.884 176.756 175.800 0.121 0.000 1.108 173 F CA -0.199 57.902 58.000 0.167 0.000 1.162 173 F CB 0.899 40.080 39.000 0.301 0.000 1.118 173 F HN 0.443 nan 8.300 nan 0.000 0.510 174 E N 1.169 121.482 120.200 0.188 0.000 2.336 174 E HA 0.288 4.827 4.350 0.315 0.000 0.267 174 E C -1.209 175.452 176.600 0.102 0.000 0.906 174 E CA -1.225 55.247 56.400 0.121 0.000 0.781 174 E CB 1.684 31.415 29.700 0.052 0.000 1.261 174 E HN 0.530 nan 8.360 nan 0.000 0.436 175 D N 0.549 120.992 120.400 0.071 0.000 2.414 175 D HA 0.003 4.832 4.640 0.315 0.000 0.251 175 D C 1.025 177.332 176.300 0.011 0.000 1.252 175 D CA -0.369 53.653 54.000 0.035 0.000 0.999 175 D CB 0.623 41.440 40.800 0.028 0.000 1.093 175 D HN 0.393 nan 8.370 nan 0.000 0.515 176 L N -0.872 120.344 121.223 -0.013 0.000 2.450 176 L HA -0.069 4.460 4.340 0.315 0.000 0.224 176 L C 1.796 178.654 176.870 -0.019 0.000 1.149 176 L CA 1.417 56.241 54.840 -0.025 0.000 0.816 176 L CB -0.978 41.053 42.059 -0.046 0.000 0.932 176 L HN 0.636 nan 8.230 nan 0.000 0.449 177 T N -4.065 110.483 114.554 -0.011 0.000 3.163 177 T HA 0.302 4.841 4.350 0.315 0.000 0.252 177 T C 1.334 176.033 174.700 -0.001 0.000 1.056 177 T CA 0.326 62.421 62.100 -0.008 0.000 0.947 177 T CB 0.559 69.422 68.868 -0.007 0.000 1.016 177 T HN 0.426 nan 8.240 nan 0.000 0.554 178 G N 1.406 110.208 108.800 0.003 0.000 2.143 178 G HA2 -0.261 3.888 3.960 0.315 0.000 0.248 178 G HA3 -0.261 3.888 3.960 0.315 0.000 0.248 178 G C -0.154 174.757 174.900 0.018 0.000 0.991 178 G CA -0.100 45.004 45.100 0.007 0.000 0.689 178 G HN 0.772 nan 8.290 nan 0.000 0.522 179 N N 0.008 118.724 118.700 0.026 0.000 2.422 179 N HA 0.444 5.373 4.740 0.315 0.000 0.266 179 N C 0.445 175.990 175.510 0.059 0.000 1.007 179 N CA -0.700 52.372 53.050 0.036 0.000 0.941 179 N CB 0.536 39.042 38.487 0.032 0.000 1.115 179 N HN 0.388 nan 8.380 nan 0.000 0.492 180 R N 3.007 123.546 120.500 0.064 0.000 2.458 180 R HA 0.087 4.616 4.340 0.315 0.000 0.303 180 R C 0.100 176.469 176.300 0.114 0.000 1.013 180 R CA -0.357 55.799 56.100 0.094 0.000 1.026 180 R CB 0.027 30.376 30.300 0.082 0.000 0.948 180 R HN 0.474 nan 8.270 nan 0.000 0.417 181 V N 2.681 122.690 119.914 0.159 0.000 3.003 181 V HA 0.218 4.527 4.120 0.315 0.000 0.305 181 V C 1.032 177.224 176.094 0.163 0.000 1.078 181 V CA -0.205 62.198 62.300 0.171 0.000 1.083 181 V CB 1.658 33.615 31.823 0.223 0.000 1.039 181 V HN 0.977 nan 8.190 nan 0.000 0.481 182 R N 2.269 122.863 120.500 0.156 0.000 2.049 182 R HA 0.177 4.706 4.340 0.315 0.000 0.202 182 R C 0.496 176.872 176.300 0.125 0.000 1.306 182 R CA -0.228 55.950 56.100 0.129 0.000 1.107 182 R CB -0.156 30.214 30.300 0.115 0.000 0.996 182 R HN 0.795 nan 8.270 nan 0.000 0.469 183 Y N 3.051 123.367 120.300 0.026 0.000 2.526 183 Y HA 0.127 4.866 4.550 0.314 0.000 0.330 183 Y C -0.692 175.130 175.900 -0.130 0.000 1.156 183 Y CA 0.593 58.666 58.100 -0.045 0.000 1.419 183 Y CB 0.708 39.156 38.460 -0.021 0.000 1.250 183 Y HN 0.282 nan 8.280 nan 0.000 0.540 184 T N 2.244 116.137 114.554 -1.102 0.000 2.896 184 T HA 0.356 4.895 4.350 0.315 0.000 0.297 184 T C -0.879 172.582 174.700 -2.064 0.000 1.108 184 T CA -1.120 60.005 62.100 -1.625 0.000 1.004 184 T CB 1.704 70.028 68.868 -0.905 0.000 1.159 184 T HN 0.597 nan 8.240 nan 0.000 0.499 185 N N 0.092 117.216 118.700 -2.626 0.000 2.636 185 N HA 0.245 5.174 4.740 0.315 0.000 0.287 185 N C -1.526 173.251 175.510 -1.222 0.000 1.817 185 N CA -0.703 51.362 53.050 -1.641 0.000 0.842 185 N CB 0.145 37.834 38.487 -1.331 0.000 1.353 185 N HN 0.729 nan 8.380 nan 0.000 0.500 186 W N 1.324 122.184 121.300 -0.733 0.000 2.231 186 W HA 0.118 4.954 4.660 0.294 0.000 0.341 186 W C 1.412 177.798 176.519 -0.221 0.000 1.298 186 W CA -0.232 56.909 57.345 -0.339 0.000 1.266 186 W CB 0.338 29.645 29.460 -0.256 0.000 1.172 186 W HN 0.193 nan 8.180 nan 0.000 0.568 187 N N 1.751 120.559 118.700 0.180 0.000 2.482 187 N HA -0.053 4.876 4.740 0.315 0.000 0.260 187 N C -0.092 175.460 175.510 0.070 0.000 1.236 187 N CA -0.612 52.490 53.050 0.087 0.000 0.938 187 N CB 0.566 39.114 38.487 0.102 0.000 1.128 187 N HN 0.423 nan 8.380 nan 0.000 0.448 188 E N 1.229 121.444 120.200 0.026 0.000 2.558 188 E HA 0.063 4.602 4.350 0.315 0.000 0.255 188 E C 0.783 177.386 176.600 0.004 0.000 0.968 188 E CA 1.467 57.871 56.400 0.007 0.000 0.939 188 E CB -0.274 29.425 29.700 -0.002 0.000 0.921 188 E HN 0.744 nan 8.360 nan 0.000 0.477 189 G N 3.575 112.364 108.800 -0.018 0.000 2.195 189 G HA2 -0.205 3.944 3.960 0.315 0.000 0.246 189 G HA3 -0.205 3.944 3.960 0.315 0.000 0.246 189 G C -0.159 174.703 174.900 -0.063 0.000 0.984 189 G CA 0.207 45.287 45.100 -0.034 0.000 0.633 189 G HN 0.520 nan 8.290 nan 0.000 0.525 190 E N 1.033 121.193 120.200 -0.066 0.000 2.221 190 E HA 0.539 5.078 4.350 0.315 0.000 0.268 190 E C -2.580 173.720 176.600 -0.500 0.000 0.933 190 E CA -1.873 54.431 56.400 -0.161 0.000 0.809 190 E CB 2.266 32.007 29.700 0.068 0.000 1.190 190 E HN 0.239 nan 8.360 nan 0.000 0.406 191 P HA 0.175 nan 4.420 nan 0.000 0.284 191 P C -0.136 176.976 177.300 -0.312 0.000 1.253 191 P CA -0.316 62.351 63.100 -0.721 0.000 0.800 191 P CB 0.756 31.779 31.700 -1.129 0.000 0.961 192 N N 1.261 119.871 118.700 -0.150 0.000 2.171 192 N HA -0.044 4.885 4.740 0.315 0.000 0.212 192 N C 0.349 175.840 175.510 -0.032 0.000 1.184 192 N CA -0.408 52.594 53.050 -0.079 0.000 0.888 192 N CB -1.026 37.430 38.487 -0.051 0.000 1.038 192 N HN 0.258 nan 8.380 nan 0.000 0.517 193 N N 0.514 119.210 118.700 -0.007 0.000 2.699 193 N HA -0.189 4.740 4.740 0.315 0.000 0.256 193 N C -0.410 175.113 175.510 0.021 0.000 0.993 193 N CA 0.732 53.796 53.050 0.024 0.000 0.759 193 N CB -1.457 37.039 38.487 0.014 0.000 0.906 193 N HN 0.423 nan 8.380 nan 0.000 0.541 194 V N -1.403 118.526 119.914 0.026 0.000 2.901 194 V HA 0.549 4.858 4.120 0.315 0.000 0.307 194 V C 1.870 177.982 176.094 0.030 0.000 1.084 194 V CA 0.184 62.498 62.300 0.025 0.000 1.184 194 V CB 0.770 32.611 31.823 0.030 0.000 0.941 194 V HN 0.827 nan 8.190 nan 0.000 0.493 195 G N 4.239 113.052 108.800 0.022 0.000 2.634 195 G HA2 -0.350 3.799 3.960 0.315 0.000 0.309 195 G HA3 -0.350 3.799 3.960 0.315 0.000 0.309 195 G C 1.059 175.972 174.900 0.022 0.000 1.265 195 G CA 1.556 46.670 45.100 0.022 0.000 0.998 195 G HN 2.442 nan 8.290 nan 0.000 0.551 196 S N 0.733 116.449 115.700 0.025 0.000 2.595 196 S HA 0.417 5.076 4.470 0.315 0.000 0.235 196 S C 1.406 176.022 174.600 0.027 0.000 0.974 196 S CA 1.103 59.318 58.200 0.024 0.000 0.942 196 S CB -0.427 62.788 63.200 0.025 0.000 0.766 196 S HN 2.710 nan 8.310 nan 0.000 0.536 197 G N 0.342 109.163 108.800 0.035 0.000 3.014 197 G HA2 0.090 4.239 3.960 0.315 0.000 0.683 197 G HA3 0.090 4.239 3.960 0.315 0.000 0.683 197 G C -1.343 173.596 174.900 0.065 0.000 1.271 197 G CA -1.082 44.042 45.100 0.040 0.000 0.843 197 G HN 0.279 nan 8.290 nan 0.000 0.612 198 E N 1.403 121.649 120.200 0.077 0.000 2.186 198 E HA 0.370 4.909 4.350 0.315 0.000 0.255 198 E C -0.169 176.517 176.600 0.143 0.000 0.881 198 E CA -0.951 55.520 56.400 0.118 0.000 0.752 198 E CB 1.098 30.870 29.700 0.121 0.000 1.176 198 E HN 0.371 nan 8.360 nan 0.000 0.421 199 N N 1.203 119.987 118.700 0.141 0.000 2.177 199 N HA 0.128 5.057 4.740 0.315 0.000 0.218 199 N C -0.552 175.071 175.510 0.189 0.000 1.182 199 N CA 0.017 53.146 53.050 0.132 0.000 0.882 199 N CB 0.566 39.078 38.487 0.041 0.000 1.052 199 N HN 0.268 nan 8.380 nan 0.000 0.519 200 c N 0.030 118.768 118.600 0.231 0.000 2.668 200 c HA 0.722 5.481 4.570 0.315 0.000 0.355 200 c C 0.127 174.384 174.090 0.280 0.000 1.277 200 c CA -0.549 55.923 56.329 0.237 0.000 1.787 200 c CB 2.186 44.839 42.510 0.239 0.000 2.233 200 c HN -0.045 nan 8.230 nan 0.000 0.495 201 V N 1.694 121.732 119.914 0.207 0.000 2.709 201 V HA 0.706 5.015 4.120 0.315 0.000 0.308 201 V C -0.487 175.543 176.094 -0.107 0.000 1.062 201 V CA -0.389 61.937 62.300 0.043 0.000 0.901 201 V CB 1.678 33.423 31.823 -0.130 0.000 1.003 201 V HN 0.804 nan 8.190 nan 0.000 0.425 202 V N 2.454 122.203 119.914 -0.275 0.000 2.914 202 V HA 0.773 5.082 4.120 0.315 0.000 0.314 202 V C -0.806 175.081 176.094 -0.345 0.000 1.084 202 V CA -1.087 60.955 62.300 -0.431 0.000 0.963 202 V CB 1.985 33.323 31.823 -0.807 0.000 1.025 202 V HN 0.756 nan 8.190 nan 0.000 0.432 203 L N 3.584 124.622 121.223 -0.308 0.000 2.257 203 L HA 0.562 5.091 4.340 0.315 0.000 0.290 203 L C -0.173 176.641 176.870 -0.093 0.000 1.044 203 L CA -0.050 54.688 54.840 -0.171 0.000 0.810 203 L CB 0.539 42.499 42.059 -0.165 0.000 1.193 203 L HN 0.737 nan 8.230 nan 0.000 0.425 204 L N 3.100 124.312 121.223 -0.018 0.000 2.475 204 L HA 0.177 4.706 4.340 0.315 0.000 0.250 204 L C 1.647 178.519 176.870 0.003 0.000 1.224 204 L CA 0.158 54.993 54.840 -0.009 0.000 0.821 204 L CB 0.553 42.626 42.059 0.022 0.000 1.141 204 L HN 0.775 nan 8.230 nan 0.000 0.494 205 T N -2.985 111.573 114.554 0.008 0.000 3.163 205 T HA -0.077 4.462 4.350 0.315 0.000 0.260 205 T C 0.963 175.671 174.700 0.013 0.000 1.156 205 T CA 0.795 62.901 62.100 0.010 0.000 1.072 205 T CB -0.551 68.325 68.868 0.013 0.000 0.937 205 T HN 0.717 nan 8.240 nan 0.000 0.528 206 N N 0.565 119.275 118.700 0.018 0.000 2.203 206 N HA 0.271 5.200 4.740 0.315 0.000 0.207 206 N C 1.455 176.978 175.510 0.021 0.000 1.130 206 N CA 0.323 53.383 53.050 0.016 0.000 0.861 206 N CB -0.020 38.475 38.487 0.013 0.000 1.005 206 N HN 0.506 nan 8.380 nan 0.000 0.507 207 G N -0.018 108.803 108.800 0.035 0.000 2.253 207 G HA2 -0.283 3.866 3.960 0.315 0.000 0.251 207 G HA3 -0.283 3.866 3.960 0.315 0.000 0.251 207 G C 0.021 174.985 174.900 0.106 0.000 0.998 207 G CA 0.227 45.364 45.100 0.061 0.000 0.621 207 G HN 0.365 nan 8.290 nan 0.000 0.524 208 K N -0.214 120.225 120.400 0.066 0.000 2.138 208 K HA 0.451 4.960 4.320 0.315 0.000 0.251 208 K C 0.081 176.814 176.600 0.223 0.000 1.015 208 K CA -0.384 55.927 56.287 0.040 0.000 0.917 208 K CB 0.485 32.987 32.500 0.004 0.000 1.021 208 K HN 0.239 nan 8.250 nan 0.000 0.485 209 W N 0.393 121.599 121.300 -0.157 0.000 2.516 209 W HA 0.356 5.211 4.660 0.326 0.000 0.343 209 W C 0.367 176.920 176.519 0.056 0.000 1.094 209 W CA -0.818 56.412 57.345 -0.191 0.000 1.250 209 W CB 0.006 29.108 29.460 -0.596 0.000 1.308 209 W HN 0.495 nan 8.180 nan 0.000 0.588 210 N N 1.341 120.216 118.700 0.292 0.000 2.287 210 N HA 0.189 5.118 4.740 0.315 0.000 0.289 210 N C -1.577 174.107 175.510 0.289 0.000 1.066 210 N CA -0.508 52.715 53.050 0.289 0.000 0.841 210 N CB 1.379 39.927 38.487 0.101 0.000 1.599 210 N HN 0.335 nan 8.380 nan 0.000 0.476 211 D N 1.300 121.895 120.400 0.326 0.000 2.256 211 D HA 0.436 5.265 4.640 0.315 0.000 0.250 211 D C 0.231 176.621 176.300 0.150 0.000 1.093 211 D CA -0.382 53.784 54.000 0.277 0.000 0.882 211 D CB 1.250 42.204 40.800 0.257 0.000 1.185 211 D HN 0.306 nan 8.370 nan 0.000 0.437 212 V N -2.622 117.379 119.914 0.146 0.000 3.181 212 V HA 0.683 4.992 4.120 0.315 0.000 0.308 212 V C -3.059 173.164 176.094 0.215 0.000 1.214 212 V CA -2.724 59.662 62.300 0.143 0.000 1.053 212 V CB 1.698 33.548 31.823 0.045 0.000 1.069 212 V HN 0.283 nan 8.190 nan 0.000 0.441 213 P HA 0.322 nan 4.420 nan 0.000 0.271 213 P C 0.500 177.981 177.300 0.302 0.000 1.220 213 P CA -0.037 63.191 63.100 0.215 0.000 0.768 213 P CB 0.740 32.546 31.700 0.176 0.000 0.848 214 c N 1.388 120.121 118.600 0.220 0.000 2.422 214 c HA -0.094 4.665 4.570 0.315 0.000 0.286 214 c C 2.288 176.497 174.090 0.198 0.000 1.412 214 c CA 1.640 58.082 56.329 0.188 0.000 1.786 214 c CB -1.710 40.831 42.510 0.053 0.000 1.835 214 c HN 0.626 nan 8.230 nan 0.000 0.533 215 S N -0.640 115.169 115.700 0.181 0.000 2.558 215 S HA 0.038 4.697 4.470 0.315 0.000 0.217 215 S C -0.085 174.616 174.600 0.169 0.000 0.975 215 S CA 0.213 58.498 58.200 0.141 0.000 0.912 215 S CB -0.215 63.037 63.200 0.087 0.000 0.776 215 S HN 0.500 nan 8.310 nan 0.000 0.526 216 D N 2.252 122.806 120.400 0.257 0.000 2.329 216 D HA 0.477 5.306 4.640 0.315 0.000 0.246 216 D C -0.465 175.908 176.300 0.121 0.000 1.111 216 D CA 0.065 54.150 54.000 0.141 0.000 0.941 216 D CB 1.420 42.327 40.800 0.178 0.000 1.169 216 D HN 0.098 nan 8.370 nan 0.000 0.441 217 S N 0.574 116.126 115.700 -0.247 0.000 2.489 217 S HA 0.658 5.317 4.470 0.315 0.000 0.291 217 S C -0.711 173.426 174.600 -0.773 0.000 1.151 217 S CA -0.485 57.577 58.200 -0.230 0.000 1.082 217 S CB 0.349 63.468 63.200 -0.135 0.000 1.019 217 S HN 0.242 nan 8.310 nan 0.000 0.492 218 F N 0.407 120.290 119.950 -0.112 0.000 2.715 218 F HA 0.491 5.139 4.527 0.201 0.000 0.318 218 F C -0.117 175.641 175.800 -0.071 0.000 1.141 218 F CA -1.172 56.684 58.000 -0.241 0.000 0.950 218 F CB 0.753 39.357 39.000 -0.660 0.000 1.374 218 F HN 0.273 nan 8.300 nan 0.000 0.477 219 L N 1.375 122.681 121.223 0.139 0.000 2.474 219 L HA 0.502 5.031 4.340 0.315 0.000 0.259 219 L C -0.314 176.661 176.870 0.174 0.000 1.232 219 L CA -0.573 54.340 54.840 0.122 0.000 0.821 219 L CB 0.736 42.843 42.059 0.079 0.000 1.108 219 L HN 0.398 nan 8.230 nan 0.000 0.495 220 V N 1.360 121.375 119.914 0.167 0.000 2.789 220 V HA 0.531 4.840 4.120 0.315 0.000 0.311 220 V C -0.731 175.435 176.094 0.120 0.000 1.073 220 V CA -0.517 61.894 62.300 0.184 0.000 0.921 220 V CB 2.373 34.310 31.823 0.189 0.000 1.009 220 V HN 0.360 nan 8.190 nan 0.000 0.426 221 V N 5.704 125.674 119.914 0.092 0.000 2.417 221 V HA 0.472 4.781 4.120 0.315 0.000 0.291 221 V C -0.020 176.136 176.094 0.104 0.000 1.024 221 V CA -0.454 61.902 62.300 0.093 0.000 0.861 221 V CB 1.404 33.242 31.823 0.025 0.000 0.985 221 V HN 1.042 nan 8.190 nan 0.000 0.436 222 c N 4.056 122.748 118.600 0.152 0.000 2.365 222 c HA 0.680 5.439 4.570 0.315 0.000 0.349 222 c C 0.235 174.364 174.090 0.065 0.000 1.191 222 c CA -0.592 55.759 56.329 0.036 0.000 2.114 222 c CB 0.958 43.492 42.510 0.040 0.000 2.367 222 c HN 0.986 nan 8.230 nan 0.000 0.530 223 E N 1.057 121.113 120.200 -0.240 0.000 2.222 223 E HA 0.715 5.254 4.350 0.315 0.000 0.267 223 E C -1.820 174.402 176.600 -0.630 0.000 0.884 223 E CA -0.301 55.980 56.400 -0.197 0.000 0.764 223 E CB 1.091 30.816 29.700 0.042 0.000 1.169 223 E HN 0.569 nan 8.360 nan 0.000 0.413 224 F N 1.244 121.121 119.950 -0.121 0.000 2.613 224 F HA 0.500 5.218 4.527 0.318 0.000 0.314 224 F C 0.117 175.764 175.800 -0.254 0.000 1.075 224 F CA -0.574 57.380 58.000 -0.076 0.000 0.945 224 F CB 2.394 41.441 39.000 0.079 0.000 1.310 224 F HN 0.632 nan 8.300 nan 0.000 0.467 225 S N 0.000 115.686 115.700 -0.024 0.000 2.498 225 S HA 0.000 4.659 4.470 0.315 0.000 0.327 225 S CA 0.000 58.058 58.200 -0.237 0.000 1.107 225 S CB 0.000 63.092 63.200 -0.180 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517