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 1rdm_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 0.000 176.173 176.600 -0.712 0.000 0.988 114 K CA 0.000 56.097 56.287 -0.316 0.000 0.838 114 K CB 0.000 32.393 32.500 -0.179 0.000 1.064 115 K N 1.661 121.689 120.400 -0.620 0.000 2.144 115 K HA 0.358 4.872 4.320 0.323 0.000 0.270 115 K C -1.169 174.846 176.600 -0.976 0.000 1.005 115 K CA -0.522 55.267 56.287 -0.831 0.000 0.932 115 K CB 0.563 32.644 32.500 -0.699 0.000 1.021 115 K HN 0.284 nan 8.250 nan 0.000 0.462 116 Y N 0.950 120.967 120.300 -0.471 0.000 2.425 116 Y HA 0.427 5.170 4.550 0.322 0.000 0.344 116 Y C -0.675 174.991 175.900 -0.391 0.000 0.969 116 Y CA -1.108 56.810 58.100 -0.303 0.000 1.052 116 Y CB 0.951 39.367 38.460 -0.073 0.000 1.215 116 Y HN 0.326 nan 8.280 nan 0.000 0.451 117 F N 2.972 123.076 119.950 0.257 0.000 2.495 117 F HA 0.757 5.478 4.527 0.323 0.000 0.327 117 F C -0.509 175.408 175.800 0.195 0.000 1.103 117 F CA -0.977 57.140 58.000 0.194 0.000 0.949 117 F CB 1.692 40.751 39.000 0.099 0.000 1.142 117 F HN 0.262 nan 8.300 nan 0.000 0.457 118 M N 1.886 121.720 119.600 0.391 0.000 2.393 118 M HA 0.421 5.095 4.480 0.323 0.000 0.299 118 M C -0.374 176.059 176.300 0.221 0.000 1.103 118 M CA -0.399 55.061 55.300 0.267 0.000 0.910 118 M CB 2.409 35.161 32.600 0.253 0.000 1.659 118 M HN 0.440 nan 8.290 nan 0.000 0.445 119 S N 0.906 116.698 115.700 0.154 0.000 2.525 119 S HA 0.788 5.452 4.470 0.323 0.000 0.290 119 S C -0.091 174.572 174.600 0.106 0.000 1.152 119 S CA -0.661 57.611 58.200 0.120 0.000 1.072 119 S CB 0.759 64.012 63.200 0.088 0.000 1.027 119 S HN 0.793 nan 8.310 nan 0.000 0.500 120 S N 3.006 118.768 115.700 0.103 0.000 2.624 120 S HA 0.355 5.018 4.470 0.323 0.000 0.263 120 S C 0.970 175.612 174.600 0.070 0.000 1.287 120 S CA -0.644 57.610 58.200 0.090 0.000 0.990 120 S CB 0.932 64.190 63.200 0.098 0.000 0.950 120 S HN 0.562 nan 8.310 nan 0.000 0.561 121 V N 0.714 120.663 119.914 0.059 0.000 2.795 121 V HA 0.127 4.441 4.120 0.323 0.000 0.243 121 V C 1.311 177.430 176.094 0.042 0.000 1.069 121 V CA 1.065 63.392 62.300 0.045 0.000 1.089 121 V CB -0.787 31.058 31.823 0.036 0.000 0.756 121 V HN 0.917 nan 8.190 nan 0.000 0.471 122 R N 1.031 121.559 120.500 0.046 0.000 2.596 122 R HA 0.600 5.133 4.340 0.323 0.000 0.267 122 R C -0.466 175.865 176.300 0.052 0.000 1.026 122 R CA -0.767 55.356 56.100 0.040 0.000 1.087 122 R CB 1.103 31.424 30.300 0.034 0.000 1.132 122 R HN 0.128 nan 8.270 nan 0.000 0.531 123 R N 1.733 122.254 120.500 0.035 0.000 2.457 123 R HA 0.470 5.004 4.340 0.323 0.000 0.284 123 R C -0.092 176.239 176.300 0.052 0.000 1.024 123 R CA -0.550 55.572 56.100 0.036 0.000 1.025 123 R CB 1.470 31.751 30.300 -0.031 0.000 1.063 123 R HN 0.768 nan 8.270 nan 0.000 0.493 124 M N 0.206 119.874 119.600 0.113 0.000 2.732 124 M HA 0.532 5.206 4.480 0.323 0.000 0.272 124 M C -3.003 173.459 176.300 0.270 0.000 1.203 124 M CA -2.315 53.065 55.300 0.133 0.000 0.841 124 M CB 2.694 35.364 32.600 0.115 0.000 1.685 124 M HN 0.269 nan 8.290 nan 0.000 0.492 125 P HA 0.155 nan 4.420 nan 0.000 0.277 125 P C 0.569 177.923 177.300 0.090 0.000 1.271 125 P CA -0.476 62.794 63.100 0.282 0.000 0.795 125 P CB 1.040 32.820 31.700 0.134 0.000 1.101 126 L N 1.511 122.606 121.223 -0.213 0.000 2.013 126 L HA -0.247 4.287 4.340 0.323 0.000 0.212 126 L C 2.395 179.123 176.870 -0.235 0.000 1.073 126 L CA 2.391 56.904 54.840 -0.545 0.000 0.753 126 L CB -1.512 40.213 42.059 -0.557 0.000 0.890 126 L HN 0.493 nan 8.230 nan 0.000 0.432 127 N N -0.808 117.823 118.700 -0.117 0.000 2.094 127 N HA -0.277 4.657 4.740 0.323 0.000 0.191 127 N C 1.750 177.235 175.510 -0.043 0.000 1.023 127 N CA 1.612 54.622 53.050 -0.067 0.000 0.857 127 N CB -0.466 38.001 38.487 -0.033 0.000 1.013 127 N HN 0.354 nan 8.380 nan 0.000 0.426 128 R N 0.761 121.250 120.500 -0.018 0.000 2.090 128 R HA 0.136 4.669 4.340 0.323 0.000 0.228 128 R C 2.421 178.729 176.300 0.013 0.000 1.110 128 R CA 1.091 57.197 56.100 0.010 0.000 0.973 128 R CB -1.100 29.222 30.300 0.037 0.000 0.869 128 R HN 0.449 nan 8.270 nan 0.000 0.440 129 A N 1.697 124.515 122.820 -0.002 0.000 1.877 129 A HA -0.175 4.338 4.320 0.323 0.000 0.216 129 A C 2.121 179.691 177.584 -0.024 0.000 1.186 129 A CA 1.458 53.500 52.037 0.009 0.000 0.620 129 A CB -0.305 18.681 19.000 -0.023 0.000 0.822 129 A HN 0.220 nan 8.150 nan 0.000 0.443 130 K N -0.362 119.997 120.400 -0.068 0.000 2.009 130 K HA -0.120 4.394 4.320 0.323 0.000 0.210 130 K C 2.358 178.940 176.600 -0.028 0.000 1.049 130 K CA 1.274 57.524 56.287 -0.062 0.000 0.929 130 K CB -0.397 32.059 32.500 -0.073 0.000 0.714 130 K HN 0.435 nan 8.250 nan 0.000 0.440 131 A N 1.506 124.316 122.820 -0.016 0.000 1.908 131 A HA -0.190 4.324 4.320 0.323 0.000 0.218 131 A C 2.121 179.718 177.584 0.021 0.000 1.181 131 A CA 1.427 53.465 52.037 0.002 0.000 0.627 131 A CB -0.594 18.409 19.000 0.005 0.000 0.818 131 A HN 0.282 nan 8.150 nan 0.000 0.445 132 L N -0.103 121.139 121.223 0.030 0.000 1.994 132 L HA -0.166 4.367 4.340 0.323 0.000 0.208 132 L C 2.480 179.395 176.870 0.076 0.000 1.071 132 L CA 2.444 57.318 54.840 0.056 0.000 0.745 132 L CB -1.050 41.049 42.059 0.067 0.000 0.892 132 L HN 0.459 nan 8.230 nan 0.000 0.431 133 c N -0.697 117.932 118.600 0.048 0.000 2.429 133 c HA -0.102 4.661 4.570 0.323 0.000 0.277 133 c C 2.831 176.939 174.090 0.030 0.000 1.262 133 c CA 1.139 57.483 56.329 0.025 0.000 1.733 133 c CB -1.322 41.136 42.510 -0.088 0.000 2.010 133 c HN 0.656 nan 8.230 nan 0.000 0.483 134 S N 0.465 116.171 115.700 0.010 0.000 2.447 134 S HA -0.151 4.512 4.470 0.323 0.000 0.233 134 S C 1.740 176.374 174.600 0.057 0.000 1.006 134 S CA 1.203 59.415 58.200 0.020 0.000 0.957 134 S CB -0.347 62.853 63.200 0.000 0.000 0.773 134 S HN 0.660 nan 8.310 nan 0.000 0.507 135 E N 1.675 121.916 120.200 0.068 0.000 2.153 135 E HA -0.039 4.504 4.350 0.323 0.000 0.194 135 E C 1.088 177.745 176.600 0.095 0.000 0.988 135 E CA 0.998 57.439 56.400 0.069 0.000 0.811 135 E CB -0.179 29.558 29.700 0.062 0.000 0.746 135 E HN 0.465 nan 8.360 nan 0.000 0.466 136 L N 0.249 121.570 121.223 0.163 0.000 2.872 136 L HA 0.235 4.768 4.340 0.323 0.000 0.245 136 L C -0.085 176.969 176.870 0.308 0.000 1.211 136 L CA 0.023 54.987 54.840 0.206 0.000 1.013 136 L CB -0.110 42.078 42.059 0.216 0.000 1.326 136 L HN 0.087 nan 8.230 nan 0.000 0.525 137 Q N -0.430 119.490 119.800 0.200 0.000 2.487 137 Q HA -0.173 4.360 4.340 0.323 0.000 0.279 137 Q C 0.483 176.574 176.000 0.150 0.000 1.228 137 Q CA 0.552 56.445 55.803 0.150 0.000 0.873 137 Q CB -1.775 27.039 28.738 0.127 0.000 1.260 137 Q HN 0.653 nan 8.270 nan 0.000 0.471 138 G N -0.898 107.924 108.800 0.036 0.000 3.016 138 G HA2 0.750 4.903 3.960 0.323 0.000 0.270 138 G HA3 0.750 4.903 3.960 0.323 0.000 0.270 138 G C -0.865 173.833 174.900 -0.337 0.000 1.352 138 G CA 0.280 45.093 45.100 -0.478 0.000 1.060 138 G HN 0.016 nan 8.290 nan 0.000 0.538 139 T N -1.746 112.562 114.554 -0.410 0.000 2.865 139 T HA 0.479 5.023 4.350 0.323 0.000 0.294 139 T C -0.604 173.975 174.700 -0.202 0.000 1.119 139 T CA -0.372 61.597 62.100 -0.219 0.000 1.007 139 T CB 1.558 70.339 68.868 -0.144 0.000 1.225 139 T HN 0.396 nan 8.240 nan 0.000 0.515 140 V N 2.978 122.821 119.914 -0.118 0.000 2.572 140 V HA 0.455 4.769 4.120 0.323 0.000 0.291 140 V C 1.120 177.183 176.094 -0.052 0.000 1.039 140 V CA -0.447 61.807 62.300 -0.076 0.000 1.055 140 V CB 0.445 32.222 31.823 -0.076 0.000 0.969 140 V HN 1.098 nan 8.190 nan 0.000 0.482 141 A N 4.505 127.324 122.820 -0.001 0.000 2.580 141 A HA 0.312 4.825 4.320 0.323 0.000 0.244 141 A C 0.635 178.196 177.584 -0.038 0.000 1.045 141 A CA 0.422 52.494 52.037 0.058 0.000 0.761 141 A CB -0.325 18.717 19.000 0.071 0.000 0.962 141 A HN 0.870 nan 8.150 nan 0.000 0.512 142 T N 6.360 120.922 114.554 0.014 0.000 2.991 142 T HA 0.462 5.005 4.350 0.323 0.000 0.347 142 T C -2.751 171.966 174.700 0.029 0.000 1.122 142 T CA -0.790 61.291 62.100 -0.033 0.000 1.062 142 T CB 1.218 70.081 68.868 -0.009 0.000 1.043 142 T HN 0.595 nan 8.240 nan 0.000 0.491 143 P HA 0.232 nan 4.420 nan 0.000 0.271 143 P C 0.228 177.599 177.300 0.119 0.000 1.220 143 P CA -0.464 62.663 63.100 0.044 0.000 0.768 143 P CB 1.114 32.873 31.700 0.098 0.000 0.848 144 R N 2.157 122.654 120.500 -0.006 0.000 2.362 144 R HA 0.175 4.708 4.340 0.323 0.000 0.227 144 R C 0.388 176.540 176.300 -0.248 0.000 0.905 144 R CA 0.118 56.210 56.100 -0.012 0.000 1.067 144 R CB -0.559 29.745 30.300 0.007 0.000 1.078 144 R HN 0.681 nan 8.270 nan 0.000 0.516 145 N N -2.913 115.396 118.700 -0.650 0.000 3.227 145 N HA 0.180 5.114 4.740 0.323 0.000 0.241 145 N C 0.066 174.930 175.510 -1.076 0.000 1.480 145 N CA -0.090 52.376 53.050 -0.974 0.000 0.886 145 N CB 0.127 38.396 38.487 -0.363 0.000 1.406 145 N HN -0.212 nan 8.380 nan 0.000 0.514 146 A N -0.413 121.994 122.820 -0.688 0.000 1.972 146 A HA -0.147 4.367 4.320 0.323 0.000 0.219 146 A C 1.844 179.335 177.584 -0.155 0.000 1.169 146 A CA 2.160 54.038 52.037 -0.265 0.000 0.635 146 A CB -1.027 17.941 19.000 -0.053 0.000 0.810 146 A HN 0.827 nan 8.150 nan 0.000 0.446 147 E N 0.361 120.474 120.200 -0.145 0.000 2.051 147 E HA -0.195 4.349 4.350 0.323 0.000 0.192 147 E C 1.886 178.453 176.600 -0.055 0.000 0.991 147 E CA 1.819 58.177 56.400 -0.069 0.000 0.799 147 E CB -0.231 29.441 29.700 -0.047 0.000 0.748 147 E HN 0.718 nan 8.360 nan 0.000 0.449 148 E N -0.338 119.811 120.200 -0.085 0.000 2.106 148 E HA -0.175 4.369 4.350 0.323 0.000 0.192 148 E C 1.959 178.439 176.600 -0.200 0.000 0.984 148 E CA 0.976 57.338 56.400 -0.063 0.000 0.806 148 E CB -0.177 29.520 29.700 -0.005 0.000 0.750 148 E HN 0.240 nan 8.360 nan 0.000 0.458 149 N N 0.903 119.519 118.700 -0.140 0.000 2.120 149 N HA -0.146 4.788 4.740 0.323 0.000 0.188 149 N C 1.706 177.177 175.510 -0.064 0.000 1.024 149 N CA 1.119 54.146 53.050 -0.039 0.000 0.852 149 N CB 0.151 38.726 38.487 0.147 0.000 1.003 149 N HN 0.009 nan 8.380 nan 0.000 0.424 150 R N -0.373 120.097 120.500 -0.050 0.000 2.115 150 R HA 0.056 4.590 4.340 0.323 0.000 0.226 150 R C 2.113 178.387 176.300 -0.043 0.000 1.100 150 R CA 1.036 57.118 56.100 -0.031 0.000 0.980 150 R CB -0.233 30.060 30.300 -0.012 0.000 0.875 150 R HN 0.234 nan 8.270 nan 0.000 0.445 151 A N 1.190 123.974 122.820 -0.061 0.000 1.930 151 A HA -0.105 4.408 4.320 0.323 0.000 0.217 151 A C 2.079 179.590 177.584 -0.120 0.000 1.175 151 A CA 1.088 53.119 52.037 -0.010 0.000 0.627 151 A CB -0.342 18.741 19.000 0.138 0.000 0.815 151 A HN 0.164 nan 8.150 nan 0.000 0.443 152 I N -0.903 119.454 120.570 -0.355 0.000 2.353 152 I HA -0.249 4.115 4.170 0.323 0.000 0.248 152 I C 2.726 178.758 176.117 -0.141 0.000 1.119 152 I CA 1.058 62.134 61.300 -0.374 0.000 1.417 152 I CB -0.395 37.300 38.000 -0.508 0.000 1.078 152 I HN 0.416 nan 8.210 nan 0.000 0.421 153 Q N 0.732 120.476 119.800 -0.095 0.000 2.096 153 Q HA -0.216 4.318 4.340 0.323 0.000 0.204 153 Q C 1.985 177.977 176.000 -0.013 0.000 0.982 153 Q CA 1.543 57.323 55.803 -0.038 0.000 0.850 153 Q CB -0.159 28.569 28.738 -0.017 0.000 0.901 153 Q HN 0.498 nan 8.270 nan 0.000 0.422 154 N N 0.025 118.723 118.700 -0.004 0.000 2.137 154 N HA -0.152 4.781 4.740 0.323 0.000 0.190 154 N C 1.812 177.343 175.510 0.034 0.000 1.017 154 N CA 1.741 54.804 53.050 0.022 0.000 0.859 154 N CB -0.272 38.239 38.487 0.040 0.000 1.002 154 N HN 0.313 nan 8.380 nan 0.000 0.428 155 V N -2.590 117.348 119.914 0.039 0.000 2.992 155 V HA 0.420 4.733 4.120 0.323 0.000 0.250 155 V C 0.900 177.020 176.094 0.043 0.000 1.090 155 V CA 0.244 62.579 62.300 0.059 0.000 1.101 155 V CB -0.689 31.200 31.823 0.109 0.000 0.743 155 V HN 0.135 nan 8.190 nan 0.000 0.468 156 A N 0.909 123.740 122.820 0.019 0.000 2.310 156 A HA 0.445 4.959 4.320 0.323 0.000 0.300 156 A C 1.039 178.631 177.584 0.014 0.000 1.269 156 A CA -0.333 51.713 52.037 0.014 0.000 0.909 156 A CB 0.136 19.129 19.000 -0.012 0.000 1.144 156 A HN 0.493 nan 8.150 nan 0.000 0.540 157 K N 0.996 121.410 120.400 0.023 0.000 2.418 157 K HA 0.032 4.546 4.320 0.323 0.000 0.195 157 K C -0.144 176.468 176.600 0.019 0.000 1.035 157 K CA 0.589 56.888 56.287 0.021 0.000 1.003 157 K CB 0.217 32.731 32.500 0.024 0.000 0.793 157 K HN 0.774 nan 8.250 nan 0.000 0.494 158 D N -1.162 119.250 120.400 0.020 0.000 2.643 158 D HA 0.119 4.953 4.640 0.323 0.000 0.283 158 D C -1.022 175.289 176.300 0.018 0.000 1.242 158 D CA -0.766 53.249 54.000 0.024 0.000 0.863 158 D CB 1.784 42.604 40.800 0.034 0.000 1.382 158 D HN -0.339 nan 8.370 nan 0.000 0.444 159 V N 0.732 120.661 119.914 0.025 0.000 2.625 159 V HA 0.389 4.703 4.120 0.323 0.000 0.305 159 V C 0.510 176.582 176.094 -0.037 0.000 1.055 159 V CA 0.752 63.040 62.300 -0.021 0.000 1.209 159 V CB -0.181 31.654 31.823 0.021 0.000 0.877 159 V HN 0.615 nan 8.190 nan 0.000 0.489 160 A N 5.525 128.263 122.820 -0.137 0.000 2.475 160 A HA 0.807 5.321 4.320 0.323 0.000 0.301 160 A C -0.838 176.637 177.584 -0.182 0.000 1.059 160 A CA -0.643 51.330 52.037 -0.106 0.000 0.710 160 A CB 0.922 19.907 19.000 -0.024 0.000 1.288 160 A HN 0.500 nan 8.150 nan 0.000 0.408 161 F N 0.915 120.810 119.950 -0.092 0.000 2.518 161 F HA 0.401 5.016 4.527 0.146 0.000 0.359 161 F C 0.513 176.204 175.800 -0.182 0.000 1.118 161 F CA 0.370 58.285 58.000 -0.141 0.000 1.287 161 F CB 0.532 39.514 39.000 -0.028 0.000 1.132 161 F HN 0.351 nan 8.300 nan 0.000 0.587 162 L N 1.541 122.760 121.223 -0.007 0.000 2.319 162 L HA 0.504 5.038 4.340 0.323 0.000 0.267 162 L C 0.760 177.546 176.870 -0.139 0.000 1.011 162 L CA -1.044 53.681 54.840 -0.192 0.000 0.818 162 L CB 1.728 43.483 42.059 -0.506 0.000 1.316 162 L HN 0.685 nan 8.230 nan 0.000 0.432 163 G N 2.853 111.569 108.800 -0.139 0.000 3.316 163 G HA2 0.486 4.640 3.960 0.323 0.000 0.255 163 G HA3 0.486 4.640 3.960 0.323 0.000 0.255 163 G C -0.280 174.569 174.900 -0.085 0.000 0.880 163 G CA 0.087 45.124 45.100 -0.104 0.000 1.956 163 G HN 0.335 nan 8.290 nan 0.000 0.634 164 I N 0.683 121.206 120.570 -0.078 0.000 2.656 164 I HA 0.559 4.923 4.170 0.323 0.000 0.292 164 I C -0.240 175.953 176.117 0.126 0.000 1.144 164 I CA -0.755 60.554 61.300 0.015 0.000 1.038 164 I CB 2.935 40.889 38.000 -0.077 0.000 1.244 164 I HN 0.256 nan 8.210 nan 0.000 0.420 165 T N -0.115 114.555 114.554 0.193 0.000 2.853 165 T HA 0.366 4.909 4.350 0.323 0.000 0.311 165 T C -1.182 173.544 174.700 0.043 0.000 1.307 165 T CA -0.723 61.483 62.100 0.177 0.000 1.019 165 T CB 2.049 70.948 68.868 0.052 0.000 1.264 165 T HN 0.672 nan 8.240 nan 0.000 0.497 166 D N 0.543 120.853 120.400 -0.150 0.000 2.772 166 D HA 0.149 4.982 4.640 0.323 0.000 0.272 166 D C 1.082 177.261 176.300 -0.201 0.000 1.314 166 D CA -0.338 53.404 54.000 -0.431 0.000 0.835 166 D CB 0.828 40.980 40.800 -1.080 0.000 1.080 166 D HN 0.446 nan 8.370 nan 0.000 0.482 167 Q N 1.165 120.909 119.800 -0.094 0.000 2.124 167 Q HA -0.120 4.414 4.340 0.323 0.000 0.202 167 Q C 2.074 178.038 176.000 -0.061 0.000 0.977 167 Q CA 1.532 57.301 55.803 -0.056 0.000 0.850 167 Q CB -0.088 28.632 28.738 -0.029 0.000 0.901 167 Q HN 0.393 nan 8.270 nan 0.000 0.429 168 R N -1.121 119.339 120.500 -0.066 0.000 2.064 168 R HA -0.014 4.519 4.340 0.323 0.000 0.228 168 R C -0.132 176.130 176.300 -0.062 0.000 1.144 168 R CA 1.607 57.675 56.100 -0.053 0.000 0.932 168 R CB -0.050 30.224 30.300 -0.043 0.000 0.833 168 R HN 0.148 nan 8.270 nan 0.000 0.429 169 T N 0.920 115.421 114.554 -0.089 0.000 2.879 169 T HA 0.112 4.655 4.350 0.323 0.000 0.290 169 T C -1.487 173.129 174.700 -0.141 0.000 0.993 169 T CA -0.636 61.411 62.100 -0.088 0.000 0.975 169 T CB 1.873 70.701 68.868 -0.067 0.000 0.981 169 T HN 0.158 nan 8.240 nan 0.000 0.439 170 E N 3.044 123.173 120.200 -0.119 0.000 2.558 170 E HA -0.000 4.543 4.350 0.323 0.000 0.255 170 E C 0.932 177.430 176.600 -0.171 0.000 0.968 170 E CA 0.868 57.180 56.400 -0.146 0.000 0.939 170 E CB -0.128 29.523 29.700 -0.082 0.000 0.921 170 E HN 0.749 nan 8.360 nan 0.000 0.477 171 N N 2.059 120.587 118.700 -0.286 0.000 2.925 171 N HA -0.169 4.765 4.740 0.323 0.000 0.244 171 N C -1.269 174.129 175.510 -0.186 0.000 1.000 171 N CA 0.548 53.481 53.050 -0.195 0.000 0.895 171 N CB -0.505 37.966 38.487 -0.026 0.000 1.119 171 N HN 0.222 nan 8.380 nan 0.000 0.569 172 V N 2.615 122.324 119.914 -0.342 0.000 2.304 172 V HA 0.418 4.731 4.120 0.323 0.000 0.278 172 V C -0.283 175.645 176.094 -0.277 0.000 1.018 172 V CA -0.371 61.839 62.300 -0.149 0.000 0.814 172 V CB 0.416 32.191 31.823 -0.079 0.000 1.021 172 V HN 0.109 nan 8.190 nan 0.000 0.440 173 F N 3.189 123.224 119.950 0.142 0.000 2.424 173 F HA 0.490 5.199 4.527 0.303 0.000 0.356 173 F C 0.878 176.751 175.800 0.121 0.000 1.110 173 F CA -0.164 57.938 58.000 0.171 0.000 1.161 173 F CB 0.786 39.969 39.000 0.305 0.000 1.115 173 F HN 0.447 nan 8.300 nan 0.000 0.507 174 E N 1.494 121.805 120.200 0.186 0.000 2.277 174 E HA 0.268 4.811 4.350 0.323 0.000 0.266 174 E C -1.039 175.623 176.600 0.104 0.000 0.901 174 E CA -1.198 55.273 56.400 0.119 0.000 0.782 174 E CB 1.647 31.377 29.700 0.050 0.000 1.228 174 E HN 0.542 nan 8.360 nan 0.000 0.424 175 D N 0.655 121.098 120.400 0.071 0.000 2.414 175 D HA -0.010 4.823 4.640 0.323 0.000 0.251 175 D C 1.041 177.348 176.300 0.012 0.000 1.252 175 D CA -0.312 53.709 54.000 0.035 0.000 0.999 175 D CB 0.583 41.399 40.800 0.026 0.000 1.093 175 D HN 0.369 nan 8.370 nan 0.000 0.515 176 L N -0.995 120.220 121.223 -0.013 0.000 2.456 176 L HA -0.057 4.476 4.340 0.323 0.000 0.224 176 L C 1.835 178.693 176.870 -0.019 0.000 1.148 176 L CA 1.395 56.219 54.840 -0.026 0.000 0.825 176 L CB -0.943 41.088 42.059 -0.047 0.000 0.937 176 L HN 0.637 nan 8.230 nan 0.000 0.450 177 T N -3.838 110.710 114.554 -0.010 0.000 3.163 177 T HA 0.285 4.829 4.350 0.323 0.000 0.252 177 T C 1.307 176.007 174.700 -0.000 0.000 1.056 177 T CA 0.294 62.390 62.100 -0.008 0.000 0.947 177 T CB 0.439 69.303 68.868 -0.007 0.000 1.016 177 T HN 0.420 nan 8.240 nan 0.000 0.554 178 G N 1.461 110.263 108.800 0.004 0.000 2.176 178 G HA2 -0.254 3.900 3.960 0.323 0.000 0.252 178 G HA3 -0.254 3.900 3.960 0.323 0.000 0.252 178 G C -0.194 174.716 174.900 0.017 0.000 1.024 178 G CA -0.107 44.997 45.100 0.007 0.000 0.755 178 G HN 0.742 nan 8.290 nan 0.000 0.507 179 N N -0.004 118.711 118.700 0.026 0.000 2.444 179 N HA 0.414 5.347 4.740 0.323 0.000 0.262 179 N C 0.461 176.006 175.510 0.058 0.000 0.974 179 N CA -0.744 52.327 53.050 0.036 0.000 0.933 179 N CB 0.608 39.113 38.487 0.031 0.000 1.137 179 N HN 0.379 nan 8.380 nan 0.000 0.498 180 R N 2.344 122.882 120.500 0.064 0.000 2.502 180 R HA 0.057 4.590 4.340 0.323 0.000 0.292 180 R C 0.138 176.506 176.300 0.115 0.000 0.998 180 R CA -0.141 56.015 56.100 0.093 0.000 1.056 180 R CB 0.147 30.495 30.300 0.080 0.000 0.939 180 R HN 0.457 nan 8.270 nan 0.000 0.411 181 V N 2.663 122.674 119.914 0.162 0.000 2.953 181 V HA 0.288 4.602 4.120 0.323 0.000 0.304 181 V C 0.978 177.170 176.094 0.164 0.000 1.073 181 V CA -0.519 61.885 62.300 0.174 0.000 1.064 181 V CB 1.789 33.748 31.823 0.227 0.000 1.047 181 V HN 0.845 nan 8.190 nan 0.000 0.478 182 R N 2.308 122.901 120.500 0.154 0.000 2.049 182 R HA 0.132 4.666 4.340 0.323 0.000 0.202 182 R C 0.342 176.713 176.300 0.118 0.000 1.306 182 R CA 0.207 56.382 56.100 0.125 0.000 1.107 182 R CB -0.376 29.991 30.300 0.111 0.000 0.996 182 R HN 0.819 nan 8.270 nan 0.000 0.469 183 Y N 3.118 123.431 120.300 0.022 0.000 2.620 183 Y HA 0.127 4.870 4.550 0.322 0.000 0.330 183 Y C -0.435 175.382 175.900 -0.139 0.000 1.186 183 Y CA 0.633 58.704 58.100 -0.049 0.000 1.467 183 Y CB 0.490 38.939 38.460 -0.019 0.000 1.262 183 Y HN 0.284 nan 8.280 nan 0.000 0.550 184 T N 2.363 116.240 114.554 -1.129 0.000 2.883 184 T HA 0.347 4.890 4.350 0.323 0.000 0.301 184 T C -0.893 172.536 174.700 -2.118 0.000 1.158 184 T CA -1.129 59.948 62.100 -1.704 0.000 1.007 184 T CB 1.677 69.953 68.868 -0.986 0.000 1.186 184 T HN 0.591 nan 8.240 nan 0.000 0.499 185 N N 0.257 117.282 118.700 -2.792 0.000 2.646 185 N HA 0.252 5.185 4.740 0.323 0.000 0.296 185 N C -1.490 173.274 175.510 -1.243 0.000 1.886 185 N CA -0.720 51.307 53.050 -1.705 0.000 0.855 185 N CB 0.153 37.833 38.487 -1.346 0.000 1.336 185 N HN 0.730 nan 8.380 nan 0.000 0.496 186 W N 1.299 122.148 121.300 -0.753 0.000 2.257 186 W HA 0.123 4.964 4.660 0.302 0.000 0.337 186 W C 1.437 177.821 176.519 -0.225 0.000 1.321 186 W CA -0.270 56.865 57.345 -0.350 0.000 1.267 186 W CB 0.342 29.642 29.460 -0.267 0.000 1.187 186 W HN 0.195 nan 8.180 nan 0.000 0.565 187 N N 1.521 120.330 118.700 0.181 0.000 2.371 187 N HA -0.059 4.874 4.740 0.323 0.000 0.243 187 N C -0.113 175.438 175.510 0.067 0.000 1.287 187 N CA -0.614 52.487 53.050 0.085 0.000 0.911 187 N CB 0.550 39.097 38.487 0.100 0.000 1.142 187 N HN 0.369 nan 8.380 nan 0.000 0.451 188 E N 0.348 120.562 120.200 0.025 0.000 2.415 188 E HA 0.141 4.685 4.350 0.323 0.000 0.263 188 E C 0.702 177.302 176.600 0.001 0.000 0.995 188 E CA 1.364 57.767 56.400 0.005 0.000 0.915 188 E CB -0.054 29.644 29.700 -0.003 0.000 0.951 188 E HN 0.736 nan 8.360 nan 0.000 0.449 189 G N 3.790 112.577 108.800 -0.021 0.000 2.217 189 G HA2 -0.208 3.946 3.960 0.323 0.000 0.246 189 G HA3 -0.208 3.946 3.960 0.323 0.000 0.246 189 G C -0.092 174.765 174.900 -0.070 0.000 0.990 189 G CA 0.217 45.294 45.100 -0.037 0.000 0.627 189 G HN 0.507 nan 8.290 nan 0.000 0.522 190 E N 1.388 121.544 120.200 -0.072 0.000 2.222 190 E HA 0.536 5.080 4.350 0.323 0.000 0.272 190 E C -2.460 173.829 176.600 -0.518 0.000 0.982 190 E CA -1.921 54.373 56.400 -0.176 0.000 0.842 190 E CB 1.933 31.666 29.700 0.056 0.000 1.144 190 E HN 0.276 nan 8.360 nan 0.000 0.397 191 P HA 0.170 nan 4.420 nan 0.000 0.284 191 P C -0.118 176.987 177.300 -0.324 0.000 1.253 191 P CA -0.305 62.337 63.100 -0.764 0.000 0.800 191 P CB 0.789 31.803 31.700 -1.143 0.000 0.961 192 N N 1.190 119.794 118.700 -0.159 0.000 2.181 192 N HA -0.046 4.888 4.740 0.323 0.000 0.207 192 N C 0.313 175.802 175.510 -0.035 0.000 1.182 192 N CA -0.323 52.677 53.050 -0.084 0.000 0.893 192 N CB -1.046 37.408 38.487 -0.055 0.000 1.032 192 N HN 0.271 nan 8.380 nan 0.000 0.513 193 N N 0.405 119.100 118.700 -0.009 0.000 2.705 193 N HA -0.183 4.750 4.740 0.323 0.000 0.255 193 N C -0.370 175.152 175.510 0.019 0.000 1.008 193 N CA 0.739 53.801 53.050 0.021 0.000 0.742 193 N CB -1.454 37.040 38.487 0.011 0.000 0.906 193 N HN 0.433 nan 8.380 nan 0.000 0.541 194 V N -1.533 118.396 119.914 0.025 0.000 3.096 194 V HA 0.700 5.013 4.120 0.323 0.000 0.306 194 V C 1.832 177.944 176.094 0.030 0.000 1.088 194 V CA 0.262 62.576 62.300 0.024 0.000 1.129 194 V CB 0.917 32.755 31.823 0.026 0.000 1.014 194 V HN 0.849 nan 8.190 nan 0.000 0.486 195 G N 3.824 112.638 108.800 0.023 0.000 2.611 195 G HA2 -0.328 3.825 3.960 0.323 0.000 0.301 195 G HA3 -0.328 3.825 3.960 0.323 0.000 0.301 195 G C 0.943 175.857 174.900 0.023 0.000 1.233 195 G CA 1.314 46.428 45.100 0.024 0.000 0.993 195 G HN 2.402 nan 8.290 nan 0.000 0.553 196 S N 0.972 116.688 115.700 0.027 0.000 2.660 196 S HA 0.449 5.112 4.470 0.323 0.000 0.228 196 S C 1.362 175.979 174.600 0.029 0.000 0.966 196 S CA 1.024 59.239 58.200 0.025 0.000 0.940 196 S CB -0.446 62.770 63.200 0.026 0.000 0.773 196 S HN 2.694 nan 8.310 nan 0.000 0.535 197 G N 0.501 109.323 108.800 0.035 0.000 2.885 197 G HA2 0.061 4.215 3.960 0.323 0.000 0.685 197 G HA3 0.061 4.215 3.960 0.323 0.000 0.685 197 G C -1.351 173.589 174.900 0.066 0.000 1.216 197 G CA -1.107 44.017 45.100 0.041 0.000 0.790 197 G HN 0.289 nan 8.290 nan 0.000 0.631 198 E N 1.232 121.479 120.200 0.079 0.000 2.235 198 E HA 0.367 4.910 4.350 0.323 0.000 0.252 198 E C -0.214 176.474 176.600 0.146 0.000 0.886 198 E CA -0.945 55.528 56.400 0.122 0.000 0.767 198 E CB 1.136 30.910 29.700 0.123 0.000 1.205 198 E HN 0.363 nan 8.360 nan 0.000 0.421 199 N N 1.027 119.815 118.700 0.148 0.000 2.177 199 N HA 0.129 5.062 4.740 0.323 0.000 0.218 199 N C -0.539 175.091 175.510 0.200 0.000 1.182 199 N CA 0.042 53.176 53.050 0.141 0.000 0.882 199 N CB 0.570 39.089 38.487 0.054 0.000 1.052 199 N HN 0.268 nan 8.380 nan 0.000 0.519 200 c N 0.048 118.795 118.600 0.245 0.000 2.630 200 c HA 0.714 5.478 4.570 0.323 0.000 0.346 200 c C 0.126 174.392 174.090 0.294 0.000 1.245 200 c CA -0.581 55.902 56.329 0.255 0.000 1.804 200 c CB 2.171 44.853 42.510 0.287 0.000 2.279 200 c HN -0.048 nan 8.230 nan 0.000 0.498 201 V N 1.852 121.896 119.914 0.217 0.000 2.709 201 V HA 0.733 5.046 4.120 0.323 0.000 0.308 201 V C -0.427 175.609 176.094 -0.096 0.000 1.062 201 V CA -0.384 61.951 62.300 0.058 0.000 0.901 201 V CB 1.688 33.436 31.823 -0.125 0.000 1.003 201 V HN 0.811 nan 8.190 nan 0.000 0.425 202 V N 2.536 122.295 119.914 -0.258 0.000 2.914 202 V HA 0.780 5.094 4.120 0.323 0.000 0.314 202 V C -0.919 174.970 176.094 -0.342 0.000 1.084 202 V CA -1.083 60.965 62.300 -0.421 0.000 0.963 202 V CB 2.006 33.326 31.823 -0.839 0.000 1.025 202 V HN 0.751 nan 8.190 nan 0.000 0.432 203 L N 3.649 124.688 121.223 -0.307 0.000 2.257 203 L HA 0.570 5.104 4.340 0.323 0.000 0.290 203 L C -0.207 176.602 176.870 -0.102 0.000 1.044 203 L CA -0.061 54.678 54.840 -0.167 0.000 0.810 203 L CB 0.551 42.513 42.059 -0.162 0.000 1.193 203 L HN 0.743 nan 8.230 nan 0.000 0.425 204 L N 3.135 124.340 121.223 -0.030 0.000 2.476 204 L HA 0.198 4.732 4.340 0.323 0.000 0.255 204 L C 1.639 178.507 176.870 -0.004 0.000 1.218 204 L CA 0.071 54.899 54.840 -0.019 0.000 0.819 204 L CB 0.598 42.664 42.059 0.013 0.000 1.119 204 L HN 0.770 nan 8.230 nan 0.000 0.485 205 T N -2.890 111.665 114.554 0.001 0.000 3.155 205 T HA -0.089 4.455 4.350 0.323 0.000 0.264 205 T C 0.983 175.688 174.700 0.010 0.000 1.160 205 T CA 0.867 62.970 62.100 0.006 0.000 1.075 205 T CB -0.569 68.305 68.868 0.010 0.000 0.921 205 T HN 0.730 nan 8.240 nan 0.000 0.533 206 N N 0.552 119.260 118.700 0.013 0.000 2.203 206 N HA 0.264 5.198 4.740 0.323 0.000 0.207 206 N C 1.467 176.987 175.510 0.017 0.000 1.130 206 N CA 0.337 53.395 53.050 0.013 0.000 0.861 206 N CB -0.072 38.421 38.487 0.010 0.000 1.005 206 N HN 0.512 nan 8.380 nan 0.000 0.507 207 G N -0.042 108.776 108.800 0.030 0.000 2.225 207 G HA2 -0.281 3.873 3.960 0.323 0.000 0.254 207 G HA3 -0.281 3.873 3.960 0.323 0.000 0.254 207 G C -0.037 174.920 174.900 0.094 0.000 0.988 207 G CA 0.259 45.392 45.100 0.055 0.000 0.625 207 G HN 0.363 nan 8.290 nan 0.000 0.527 208 K N -0.305 120.132 120.400 0.061 0.000 2.107 208 K HA 0.477 4.990 4.320 0.323 0.000 0.251 208 K C 0.090 176.815 176.600 0.208 0.000 1.012 208 K CA -0.463 55.846 56.287 0.036 0.000 0.920 208 K CB 0.573 33.075 32.500 0.004 0.000 1.033 208 K HN 0.217 nan 8.250 nan 0.000 0.478 209 W N 0.411 121.619 121.300 -0.154 0.000 2.509 209 W HA 0.359 5.219 4.660 0.333 0.000 0.351 209 W C 0.392 176.953 176.519 0.069 0.000 1.107 209 W CA -0.764 56.471 57.345 -0.183 0.000 1.264 209 W CB 0.034 29.138 29.460 -0.593 0.000 1.312 209 W HN 0.492 nan 8.180 nan 0.000 0.608 210 N N 1.334 120.221 118.700 0.311 0.000 2.287 210 N HA 0.162 5.095 4.740 0.323 0.000 0.289 210 N C -1.577 174.117 175.510 0.306 0.000 1.066 210 N CA -0.505 52.723 53.050 0.298 0.000 0.841 210 N CB 1.404 39.952 38.487 0.101 0.000 1.599 210 N HN 0.357 nan 8.380 nan 0.000 0.476 211 D N 1.382 121.979 120.400 0.328 0.000 2.256 211 D HA 0.426 5.260 4.640 0.323 0.000 0.250 211 D C 0.190 176.588 176.300 0.163 0.000 1.093 211 D CA -0.361 53.809 54.000 0.283 0.000 0.882 211 D CB 1.300 42.248 40.800 0.246 0.000 1.185 211 D HN 0.296 nan 8.370 nan 0.000 0.437 212 V N -2.423 117.592 119.914 0.169 0.000 3.160 212 V HA 0.661 4.975 4.120 0.323 0.000 0.310 212 V C -3.060 173.179 176.094 0.242 0.000 1.181 212 V CA -2.711 59.695 62.300 0.177 0.000 1.047 212 V CB 1.631 33.528 31.823 0.122 0.000 1.068 212 V HN 0.282 nan 8.190 nan 0.000 0.441 213 P HA 0.313 nan 4.420 nan 0.000 0.271 213 P C 0.519 178.006 177.300 0.312 0.000 1.220 213 P CA -0.013 63.220 63.100 0.222 0.000 0.768 213 P CB 0.735 32.538 31.700 0.171 0.000 0.848 214 c N 1.438 120.180 118.600 0.236 0.000 2.419 214 c HA -0.107 4.657 4.570 0.323 0.000 0.283 214 c C 2.378 176.603 174.090 0.224 0.000 1.373 214 c CA 1.732 58.192 56.329 0.219 0.000 1.781 214 c CB -1.685 40.868 42.510 0.072 0.000 1.886 214 c HN 0.630 nan 8.230 nan 0.000 0.520 215 S N -0.365 115.443 115.700 0.180 0.000 2.527 215 S HA 0.007 4.671 4.470 0.323 0.000 0.222 215 S C -0.057 174.631 174.600 0.148 0.000 0.985 215 S CA 0.332 58.613 58.200 0.135 0.000 0.921 215 S CB -0.309 62.939 63.200 0.080 0.000 0.772 215 S HN 0.521 nan 8.310 nan 0.000 0.529 216 D N 2.378 122.903 120.400 0.208 0.000 2.339 216 D HA 0.447 5.280 4.640 0.323 0.000 0.245 216 D C -0.384 175.906 176.300 -0.017 0.000 1.115 216 D CA 0.163 54.190 54.000 0.045 0.000 0.917 216 D CB 1.254 42.075 40.800 0.036 0.000 1.192 216 D HN 0.108 nan 8.370 nan 0.000 0.428 217 S N 0.761 116.256 115.700 -0.342 0.000 2.525 217 S HA 0.661 5.324 4.470 0.323 0.000 0.278 217 S C -0.653 173.463 174.600 -0.807 0.000 1.234 217 S CA -0.454 57.566 58.200 -0.299 0.000 1.058 217 S CB 0.324 63.425 63.200 -0.165 0.000 0.983 217 S HN 0.249 nan 8.310 nan 0.000 0.495 218 F N 0.242 120.112 119.950 -0.134 0.000 2.711 218 F HA 0.454 5.105 4.527 0.206 0.000 0.313 218 F C -0.212 175.542 175.800 -0.075 0.000 1.141 218 F CA -1.133 56.714 58.000 -0.256 0.000 0.941 218 F CB 0.781 39.367 39.000 -0.690 0.000 1.349 218 F HN 0.281 nan 8.300 nan 0.000 0.464 219 L N 1.504 122.815 121.223 0.147 0.000 2.474 219 L HA 0.515 5.049 4.340 0.323 0.000 0.259 219 L C -0.308 176.666 176.870 0.174 0.000 1.232 219 L CA -0.604 54.311 54.840 0.126 0.000 0.821 219 L CB 0.747 42.856 42.059 0.083 0.000 1.108 219 L HN 0.415 nan 8.230 nan 0.000 0.495 220 V N 1.618 121.631 119.914 0.166 0.000 2.735 220 V HA 0.504 4.818 4.120 0.323 0.000 0.310 220 V C -0.680 175.489 176.094 0.124 0.000 1.061 220 V CA -0.514 61.895 62.300 0.182 0.000 0.913 220 V CB 2.303 34.239 31.823 0.189 0.000 1.005 220 V HN 0.364 nan 8.190 nan 0.000 0.428 221 V N 6.126 126.100 119.914 0.100 0.000 2.384 221 V HA 0.449 4.763 4.120 0.323 0.000 0.287 221 V C 0.062 176.223 176.094 0.112 0.000 1.020 221 V CA -0.448 61.916 62.300 0.106 0.000 0.850 221 V CB 1.322 33.176 31.823 0.052 0.000 0.987 221 V HN 1.033 nan 8.190 nan 0.000 0.436 222 c N 4.037 122.727 118.600 0.150 0.000 2.364 222 c HA 0.606 5.370 4.570 0.323 0.000 0.356 222 c C 0.301 174.402 174.090 0.018 0.000 1.201 222 c CA -0.565 55.776 56.329 0.020 0.000 2.227 222 c CB 0.897 43.433 42.510 0.043 0.000 2.387 222 c HN 0.947 nan 8.230 nan 0.000 0.546 223 E N 0.877 120.899 120.200 -0.296 0.000 2.222 223 E HA 0.698 5.241 4.350 0.323 0.000 0.267 223 E C -1.733 174.462 176.600 -0.675 0.000 0.884 223 E CA -0.277 55.964 56.400 -0.264 0.000 0.764 223 E CB 0.973 30.648 29.700 -0.043 0.000 1.169 223 E HN 0.567 nan 8.360 nan 0.000 0.413 224 F N 1.133 121.004 119.950 -0.131 0.000 2.613 224 F HA 0.533 5.255 4.527 0.325 0.000 0.314 224 F C 0.073 175.750 175.800 -0.205 0.000 1.075 224 F CA -0.459 57.506 58.000 -0.058 0.000 0.945 224 F CB 2.275 41.330 39.000 0.092 0.000 1.310 224 F HN 0.546 nan 8.300 nan 0.000 0.467 225 S N 0.000 115.727 115.700 0.045 0.000 2.498 225 S HA 0.000 4.664 4.470 0.323 0.000 0.327 225 S CA 0.000 58.093 58.200 -0.178 0.000 1.107 225 S CB 0.000 63.065 63.200 -0.226 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517