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 3d0t_1_C DATA FIRST_RESID 106 DATA SEQUENCE SEESLKHATR IIDEVVSKFL DDLGNAKSHL MSLYSACSXX XXXXXXDQKF DATA SEQUENCE QSIVIGCALE DQKKIKRRLE TLLRNIDNSD KAIK 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 106 S HA 0.000 nan 4.470 nan 0.000 0.327 106 S C 0.000 174.605 174.600 0.008 0.000 1.055 106 S CA 0.000 58.200 58.200 0.001 0.000 1.107 106 S CB 0.000 63.201 63.200 0.001 0.000 0.593 107 E N 2.411 122.616 120.200 0.009 0.000 2.097 107 E HA -0.185 4.166 4.350 0.000 0.000 0.196 107 E C 1.772 178.386 176.600 0.024 0.000 1.000 107 E CA 2.261 58.670 56.400 0.014 0.000 0.804 107 E CB -0.381 29.326 29.700 0.011 0.000 0.740 107 E HN 0.772 nan 8.360 nan 0.000 0.454 108 E N -0.825 119.389 120.200 0.023 0.000 2.107 108 E HA -0.108 4.242 4.350 0.000 0.000 0.191 108 E C 1.915 178.551 176.600 0.060 0.000 0.982 108 E CA 1.094 57.518 56.400 0.040 0.000 0.809 108 E CB -0.055 29.660 29.700 0.024 0.000 0.756 108 E HN 0.213 nan 8.360 nan 0.000 0.459 109 S N 1.297 117.013 115.700 0.027 0.000 2.368 109 S HA -0.148 4.322 4.470 0.000 0.000 0.225 109 S C 1.906 176.549 174.600 0.072 0.000 1.030 109 S CA 0.763 58.982 58.200 0.032 0.000 0.999 109 S CB -0.315 62.885 63.200 0.001 0.000 0.844 109 S HN 0.327 nan 8.310 nan 0.000 0.459 110 L N 1.559 122.811 121.223 0.048 0.000 1.971 110 L HA -0.226 4.114 4.340 0.000 0.000 0.215 110 L C 2.300 179.202 176.870 0.054 0.000 1.072 110 L CA 1.767 56.633 54.840 0.042 0.000 0.758 110 L CB -0.434 41.641 42.059 0.027 0.000 0.889 110 L HN 0.303 nan 8.230 nan 0.000 0.433 111 K N -1.468 118.966 120.400 0.057 0.000 2.160 111 K HA -0.268 4.052 4.320 0.000 0.000 0.206 111 K C 1.918 178.547 176.600 0.047 0.000 1.047 111 K CA 1.660 57.974 56.287 0.045 0.000 0.930 111 K CB -0.239 32.287 32.500 0.042 0.000 0.720 111 K HN 0.417 nan 8.250 nan 0.000 0.450 112 H N 0.020 119.091 119.070 0.002 0.000 2.307 112 H HA 0.009 4.565 4.556 0.000 0.000 0.303 112 H C 1.940 177.270 175.328 0.002 0.000 1.073 112 H CA 1.742 57.792 56.048 0.002 0.000 1.338 112 H CB -0.002 29.760 29.762 0.001 0.000 1.389 112 H HN 0.224 nan 8.280 nan 0.000 0.503 113 A N -0.720 122.180 122.820 0.133 0.000 1.933 113 A HA -0.183 4.137 4.320 0.000 0.000 0.218 113 A C 2.393 179.994 177.584 0.028 0.000 1.175 113 A CA 2.074 54.154 52.037 0.071 0.000 0.628 113 A CB -0.911 18.123 19.000 0.056 0.000 0.814 113 A HN 0.498 nan 8.150 nan 0.000 0.444 114 T N -0.856 113.710 114.554 0.020 0.000 2.821 114 T HA -0.110 4.240 4.350 0.000 0.000 0.267 114 T C 2.131 176.822 174.700 -0.014 0.000 1.046 114 T CA 1.655 63.757 62.100 0.004 0.000 1.139 114 T CB -0.182 68.689 68.868 0.005 0.000 0.871 114 T HN 0.416 nan 8.240 nan 0.000 0.454 115 R N 0.795 121.270 120.500 -0.041 0.000 2.073 115 R HA 0.121 4.461 4.340 0.000 0.000 0.234 115 R C 2.280 178.546 176.300 -0.057 0.000 1.134 115 R CA 1.161 57.218 56.100 -0.072 0.000 0.952 115 R CB -0.719 29.485 30.300 -0.160 0.000 0.850 115 R HN 0.422 nan 8.270 nan 0.000 0.433 116 I N -0.056 120.485 120.570 -0.048 0.000 2.286 116 I HA -0.285 3.885 4.170 0.000 0.000 0.248 116 I C 1.909 178.022 176.117 -0.006 0.000 1.115 116 I CA 1.322 62.610 61.300 -0.020 0.000 1.392 116 I CB -0.239 37.767 38.000 0.010 0.000 1.065 116 I HN 0.151 nan 8.210 nan 0.000 0.418 117 I N 0.309 120.878 120.570 -0.002 0.000 2.286 117 I HA -0.230 3.940 4.170 0.000 0.000 0.245 117 I C 1.991 178.111 176.117 0.005 0.000 1.104 117 I CA 1.094 62.396 61.300 0.002 0.000 1.397 117 I CB -0.556 37.445 38.000 0.003 0.000 1.072 117 I HN 0.172 nan 8.210 nan 0.000 0.417 118 D N 1.203 121.603 120.400 0.000 0.000 2.190 118 D HA -0.192 4.448 4.640 0.000 0.000 0.200 118 D C 2.056 178.362 176.300 0.010 0.000 0.992 118 D CA 1.271 55.273 54.000 0.004 0.000 0.854 118 D CB -0.182 40.615 40.800 -0.005 0.000 0.936 118 D HN 0.461 nan 8.370 nan 0.000 0.462 119 E N 0.105 120.306 120.200 0.002 0.000 2.072 119 E HA -0.091 4.259 4.350 0.000 0.000 0.191 119 E C 2.323 178.939 176.600 0.026 0.000 0.985 119 E CA 0.538 56.942 56.400 0.007 0.000 0.801 119 E CB 0.064 29.762 29.700 -0.004 0.000 0.750 119 E HN 0.082 nan 8.360 nan 0.000 0.452 120 V N 1.221 121.151 119.914 0.027 0.000 2.332 120 V HA -0.240 3.880 4.120 0.000 0.000 0.248 120 V C 2.341 178.483 176.094 0.081 0.000 1.055 120 V CA 1.390 63.715 62.300 0.043 0.000 1.038 120 V CB -0.375 31.462 31.823 0.022 0.000 0.651 120 V HN 0.130 nan 8.190 nan 0.000 0.450 121 V N 0.775 120.732 119.914 0.072 0.000 2.307 121 V HA -0.220 3.900 4.120 0.000 0.000 0.245 121 V C 2.744 178.918 176.094 0.134 0.000 1.045 121 V CA 2.223 64.593 62.300 0.117 0.000 1.024 121 V CB -0.910 30.957 31.823 0.074 0.000 0.651 121 V HN 0.756 nan 8.190 nan 0.000 0.449 122 S N 0.783 116.526 115.700 0.071 0.000 2.383 122 S HA -0.308 4.162 4.470 0.000 0.000 0.229 122 S C 1.997 176.618 174.600 0.035 0.000 1.030 122 S CA 1.952 60.176 58.200 0.041 0.000 1.002 122 S CB -0.417 62.794 63.200 0.018 0.000 0.829 122 S HN 0.521 nan 8.310 nan 0.000 0.467 123 K N 1.040 121.473 120.400 0.055 0.000 2.026 123 K HA -0.039 4.281 4.320 0.000 0.000 0.208 123 K C 1.766 178.402 176.600 0.059 0.000 1.048 123 K CA 1.546 57.861 56.287 0.047 0.000 0.929 123 K CB -1.010 31.526 32.500 0.059 0.000 0.713 123 K HN 0.393 nan 8.250 nan 0.000 0.439 124 F N 1.166 121.112 119.950 -0.006 0.000 2.095 124 F HA -0.097 4.430 4.527 0.000 0.000 0.298 124 F C 1.528 177.325 175.800 -0.006 0.000 1.104 124 F CA 1.552 59.549 58.000 -0.005 0.000 1.232 124 F CB -0.339 38.658 39.000 -0.005 0.000 0.987 124 F HN 0.014 nan 8.300 nan 0.000 0.475 125 L N -0.114 121.003 121.223 -0.177 0.000 2.191 125 L HA -0.213 4.127 4.340 0.000 0.000 0.212 125 L C 2.082 178.817 176.870 -0.224 0.000 1.103 125 L CA 1.255 55.945 54.840 -0.250 0.000 0.769 125 L CB -0.841 41.180 42.059 -0.063 0.000 0.908 125 L HN 0.115 nan 8.230 nan 0.000 0.438 126 D N 0.009 120.322 120.400 -0.145 0.000 2.117 126 D HA -0.158 4.482 4.640 0.000 0.000 0.198 126 D C 1.763 177.978 176.300 -0.142 0.000 0.982 126 D CA 1.126 55.060 54.000 -0.110 0.000 0.828 126 D CB -0.165 40.598 40.800 -0.061 0.000 0.967 126 D HN 0.282 nan 8.370 nan 0.000 0.464 127 D N 0.557 120.852 120.400 -0.175 0.000 2.144 127 D HA -0.106 4.534 4.640 0.000 0.000 0.199 127 D C 2.219 178.380 176.300 -0.233 0.000 0.984 127 D CA 0.192 54.094 54.000 -0.163 0.000 0.834 127 D CB -0.284 40.444 40.800 -0.121 0.000 0.955 127 D HN 0.198 nan 8.370 nan 0.000 0.465 128 L N 0.463 121.435 121.223 -0.417 0.000 2.141 128 L HA -0.028 4.313 4.340 0.000 0.000 0.209 128 L C 2.148 178.896 176.870 -0.202 0.000 1.094 128 L CA 1.434 56.045 54.840 -0.381 0.000 0.763 128 L CB -0.266 41.452 42.059 -0.569 0.000 0.908 128 L HN 0.033 nan 8.230 nan 0.000 0.437 129 G N -0.643 108.054 108.800 -0.172 0.000 2.403 129 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 129 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 129 G C 1.274 176.129 174.900 -0.075 0.000 1.154 129 G CA 0.553 45.590 45.100 -0.106 0.000 0.784 129 G HN 0.368 nan 8.290 nan 0.000 0.538 130 N N 1.496 120.152 118.700 -0.075 0.000 2.106 130 N HA -0.061 4.679 4.740 0.000 0.000 0.188 130 N C 2.549 178.058 175.510 -0.002 0.000 1.029 130 N CA 1.271 54.293 53.050 -0.046 0.000 0.848 130 N CB -0.626 37.830 38.487 -0.051 0.000 1.007 130 N HN 0.276 nan 8.380 nan 0.000 0.423 131 A N 1.611 124.424 122.820 -0.011 0.000 1.908 131 A HA -0.208 4.112 4.320 0.000 0.000 0.218 131 A C 2.212 179.797 177.584 0.001 0.000 1.181 131 A CA 1.768 53.814 52.037 0.015 0.000 0.627 131 A CB -0.542 18.442 19.000 -0.027 0.000 0.818 131 A HN 0.345 nan 8.150 nan 0.000 0.445 132 K N 0.257 120.638 120.400 -0.031 0.000 2.026 132 K HA -0.170 4.150 4.320 0.000 0.000 0.208 132 K C 2.309 178.901 176.600 -0.013 0.000 1.048 132 K CA 1.992 58.256 56.287 -0.037 0.000 0.929 132 K CB -0.244 32.224 32.500 -0.053 0.000 0.713 132 K HN 0.606 nan 8.250 nan 0.000 0.439 133 S N -0.729 114.970 115.700 -0.001 0.000 2.402 133 S HA -0.194 4.277 4.470 0.000 0.000 0.229 133 S C 1.996 176.633 174.600 0.061 0.000 1.021 133 S CA 1.143 59.351 58.200 0.013 0.000 0.974 133 S CB -0.620 62.577 63.200 -0.006 0.000 0.800 133 S HN 0.524 nan 8.310 nan 0.000 0.484 134 H N 0.925 119.961 119.070 -0.057 0.000 2.389 134 H HA 0.127 4.683 4.556 0.000 0.000 0.299 134 H C 1.999 177.272 175.328 -0.091 0.000 1.081 134 H CA 1.293 57.299 56.048 -0.070 0.000 1.345 134 H CB -0.077 29.641 29.762 -0.074 0.000 1.393 134 H HN 0.331 nan 8.280 nan 0.000 0.520 135 L N 0.042 121.263 121.223 -0.003 0.000 2.093 135 L HA -0.193 4.147 4.340 0.000 0.000 0.208 135 L C 2.565 179.421 176.870 -0.023 0.000 1.085 135 L CA 0.847 55.634 54.840 -0.088 0.000 0.755 135 L CB -0.175 41.832 42.059 -0.088 0.000 0.904 135 L HN 0.433 nan 8.230 nan 0.000 0.435 136 M N -0.734 118.875 119.600 0.015 0.000 2.132 136 M HA -0.149 4.331 4.480 0.000 0.000 0.263 136 M C 2.627 178.993 176.300 0.109 0.000 1.065 136 M CA 1.903 57.243 55.300 0.067 0.000 1.122 136 M CB -0.463 32.162 32.600 0.042 0.000 1.365 136 M HN 0.365 nan 8.290 nan 0.000 0.411 137 S N 1.018 116.763 115.700 0.076 0.000 2.399 137 S HA -0.095 4.376 4.470 0.000 0.000 0.231 137 S C 1.794 176.438 174.600 0.073 0.000 1.022 137 S CA 1.008 59.255 58.200 0.079 0.000 0.983 137 S CB -0.886 62.364 63.200 0.083 0.000 0.803 137 S HN 0.467 nan 8.310 nan 0.000 0.480 138 L N -0.838 120.382 121.223 -0.006 0.000 2.072 138 L HA 0.033 4.373 4.340 0.000 0.000 0.205 138 L C 2.646 179.593 176.870 0.128 0.000 1.079 138 L CA 1.526 56.291 54.840 -0.125 0.000 0.752 138 L CB -0.781 40.907 42.059 -0.617 0.000 0.906 138 L HN 0.259 nan 8.230 nan 0.000 0.436 139 Y N 1.606 121.904 120.300 -0.004 0.000 2.097 139 Y HA -0.327 4.223 4.550 0.000 0.000 0.282 139 Y C 3.010 178.951 175.900 0.069 0.000 1.152 139 Y CA 1.683 59.811 58.100 0.046 0.000 1.136 139 Y CB -0.412 38.056 38.460 0.013 0.000 0.975 139 Y HN 0.256 nan 8.280 nan 0.000 0.498 140 S N -0.019 115.732 115.700 0.085 0.000 2.469 140 S HA -0.107 4.363 4.470 0.000 0.000 0.238 140 S C 2.016 176.610 174.600 -0.011 0.000 0.998 140 S CA 0.670 58.861 58.200 -0.015 0.000 0.957 140 S CB -0.875 62.359 63.200 0.056 0.000 0.764 140 S HN 0.480 nan 8.310 nan 0.000 0.514 141 A N -0.207 122.655 122.820 0.070 0.000 2.209 141 A HA 0.179 4.499 4.320 0.000 0.000 0.212 141 A C 1.965 179.579 177.584 0.050 0.000 1.158 141 A CA 0.861 52.965 52.037 0.112 0.000 0.742 141 A CB -0.949 18.224 19.000 0.288 0.000 0.790 141 A HN 0.706 nan 8.150 nan 0.000 0.472 142 C N -2.479 116.808 119.300 -0.022 0.000 3.162 142 C HA 0.326 4.786 4.460 0.000 0.000 0.253 142 C C 1.941 176.829 174.990 -0.171 0.000 1.906 142 C CA 0.478 59.441 59.018 -0.091 0.000 1.580 142 C CB -0.798 26.876 27.740 -0.111 0.000 1.529 142 C HN 0.505 nan 8.230 nan 0.000 0.769 153 Q N 0.585 120.454 119.800 0.116 0.000 2.226 153 Q HA 0.121 4.461 4.340 0.000 0.000 0.199 153 Q C 1.799 177.851 176.000 0.087 0.000 0.945 153 Q CA 1.019 56.872 55.803 0.083 0.000 0.861 153 Q CB 0.003 28.774 28.738 0.054 0.000 0.953 153 Q HN 0.340 nan 8.270 nan 0.000 0.490 154 K N -0.088 120.376 120.400 0.108 0.000 2.296 154 K HA -0.057 4.263 4.320 0.000 0.000 0.200 154 K C 1.760 178.435 176.600 0.126 0.000 1.048 154 K CA 0.390 56.734 56.287 0.096 0.000 0.966 154 K CB -0.028 32.530 32.500 0.096 0.000 0.754 154 K HN -0.003 nan 8.250 nan 0.000 0.466 155 F N 1.833 121.796 119.950 0.022 0.000 2.187 155 F HA -0.051 4.476 4.527 0.000 0.000 0.295 155 F C 2.400 178.204 175.800 0.006 0.000 1.091 155 F CA 1.421 59.430 58.000 0.015 0.000 1.308 155 F CB -0.245 38.767 39.000 0.021 0.000 1.030 155 F HN 0.103 nan 8.300 nan 0.000 0.487 156 Q N -0.174 119.669 119.800 0.070 0.000 2.096 156 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 156 Q C 2.132 178.073 176.000 -0.099 0.000 0.982 156 Q CA 2.204 57.991 55.803 -0.027 0.000 0.850 156 Q CB -0.226 28.536 28.738 0.039 0.000 0.901 156 Q HN 0.382 nan 8.270 nan 0.000 0.422 157 S N 0.168 115.832 115.700 -0.061 0.000 2.423 157 S HA -0.050 4.420 4.470 0.000 0.000 0.231 157 S C 1.742 176.279 174.600 -0.104 0.000 1.014 157 S CA 0.860 59.023 58.200 -0.063 0.000 0.965 157 S CB -0.063 63.121 63.200 -0.026 0.000 0.785 157 S HN 0.379 nan 8.310 nan 0.000 0.495 158 I N 0.653 121.124 120.570 -0.166 0.000 2.480 158 I HA -0.062 4.109 4.170 0.000 0.000 0.251 158 I C 2.069 178.029 176.117 -0.262 0.000 1.124 158 I CA 0.511 61.693 61.300 -0.196 0.000 1.444 158 I CB -0.387 37.483 38.000 -0.217 0.000 1.098 158 I HN 0.107 nan 8.210 nan 0.000 0.428 159 V N 1.798 121.474 119.914 -0.398 0.000 2.282 159 V HA -0.300 3.820 4.120 0.000 0.000 0.249 159 V C 2.355 178.339 176.094 -0.183 0.000 1.057 159 V CA 2.069 64.159 62.300 -0.350 0.000 1.032 159 V CB -0.561 31.031 31.823 -0.384 0.000 0.645 159 V HN 0.357 nan 8.190 nan 0.000 0.447 160 I N 0.991 121.477 120.570 -0.141 0.000 2.454 160 I HA -0.140 4.030 4.170 0.000 0.000 0.254 160 I C 2.385 178.456 176.117 -0.076 0.000 1.156 160 I CA 1.548 62.794 61.300 -0.090 0.000 1.433 160 I CB -0.856 37.103 38.000 -0.069 0.000 1.082 160 I HN 0.407 nan 8.210 nan 0.000 0.432 161 G N 0.162 108.912 108.800 -0.084 0.000 2.776 161 G HA2 -0.050 3.910 3.960 0.000 0.000 0.209 161 G HA3 -0.050 3.910 3.960 0.000 0.000 0.209 161 G C 0.503 175.367 174.900 -0.061 0.000 1.145 161 G CA -0.101 44.960 45.100 -0.064 0.000 0.791 161 G HN 0.320 nan 8.290 nan 0.000 0.530 162 C N 0.463 119.718 119.300 -0.075 0.000 2.398 162 C HA 0.752 5.212 4.460 0.000 0.000 0.364 162 C C 1.094 176.056 174.990 -0.046 0.000 1.219 162 C CA -0.962 58.019 59.018 -0.062 0.000 2.312 162 C CB 0.939 28.633 27.740 -0.077 0.000 2.428 162 C HN 0.533 nan 8.230 nan 0.000 0.564 163 A N 2.509 125.309 122.820 -0.033 0.000 2.407 163 A HA 0.384 4.704 4.320 0.000 0.000 0.248 163 A C 1.234 178.804 177.584 -0.024 0.000 1.082 163 A CA -0.286 51.736 52.037 -0.025 0.000 0.785 163 A CB 0.145 19.134 19.000 -0.018 0.000 1.020 163 A HN 0.894 nan 8.150 nan 0.000 0.489 164 L N 1.467 122.677 121.223 -0.021 0.000 2.051 164 L HA -0.273 4.067 4.340 0.000 0.000 0.214 164 L C 2.535 179.398 176.870 -0.011 0.000 1.076 164 L CA 2.807 57.636 54.840 -0.018 0.000 0.758 164 L CB -1.672 40.378 42.059 -0.015 0.000 0.890 164 L HN 1.014 nan 8.230 nan 0.000 0.433 165 E N -0.568 119.628 120.200 -0.008 0.000 2.085 165 E HA -0.235 4.115 4.350 0.000 0.000 0.194 165 E C 1.426 178.026 176.600 0.001 0.000 0.994 165 E CA 1.506 57.905 56.400 -0.002 0.000 0.801 165 E CB -0.335 29.365 29.700 -0.001 0.000 0.743 165 E HN 0.387 nan 8.360 nan 0.000 0.453 166 D N 0.517 120.914 120.400 -0.004 0.000 2.317 166 D HA -0.065 4.575 4.640 0.000 0.000 0.211 166 D C 1.816 178.115 176.300 -0.001 0.000 0.966 166 D CA 0.704 54.703 54.000 -0.002 0.000 0.876 166 D CB -0.013 40.782 40.800 -0.009 0.000 0.927 166 D HN 0.360 nan 8.370 nan 0.000 0.519 167 Q N 0.030 119.824 119.800 -0.010 0.000 2.269 167 Q HA 0.022 4.362 4.340 0.000 0.000 0.201 167 Q C 1.851 177.857 176.000 0.010 0.000 0.946 167 Q CA 0.566 56.361 55.803 -0.013 0.000 0.877 167 Q CB 0.280 28.998 28.738 -0.032 0.000 0.963 167 Q HN 0.207 nan 8.270 nan 0.000 0.472 168 K N 1.102 121.510 120.400 0.012 0.000 2.031 168 K HA -0.096 4.224 4.320 0.000 0.000 0.205 168 K C 1.976 178.601 176.600 0.042 0.000 1.049 168 K CA 1.003 57.305 56.287 0.025 0.000 0.939 168 K CB 0.113 32.624 32.500 0.018 0.000 0.717 168 K HN 0.033 nan 8.250 nan 0.000 0.438 169 K N 0.644 121.065 120.400 0.035 0.000 2.032 169 K HA -0.137 4.183 4.320 0.000 0.000 0.209 169 K C 2.056 178.694 176.600 0.062 0.000 1.048 169 K CA 1.244 57.556 56.287 0.041 0.000 0.927 169 K CB -0.154 32.365 32.500 0.031 0.000 0.712 169 K HN 0.041 nan 8.250 nan 0.000 0.441 170 I N 2.064 122.677 120.570 0.070 0.000 2.127 170 I HA -0.297 3.873 4.170 0.000 0.000 0.241 170 I C 2.042 178.250 176.117 0.151 0.000 1.075 170 I CA 1.693 63.061 61.300 0.113 0.000 1.334 170 I CB -0.968 37.104 38.000 0.120 0.000 1.040 170 I HN 0.200 nan 8.210 nan 0.000 0.405 171 K N 0.080 120.567 120.400 0.145 0.000 2.009 171 K HA -0.246 4.074 4.320 0.000 0.000 0.210 171 K C 2.230 178.968 176.600 0.230 0.000 1.049 171 K CA 1.592 58.013 56.287 0.223 0.000 0.929 171 K CB -0.277 32.308 32.500 0.141 0.000 0.714 171 K HN 0.035 nan 8.250 nan 0.000 0.440 172 R N 1.744 122.327 120.500 0.138 0.000 2.096 172 R HA -0.144 4.196 4.340 0.000 0.000 0.240 172 R C 2.121 178.459 176.300 0.064 0.000 1.139 172 R CA 1.734 57.890 56.100 0.092 0.000 0.952 172 R CB -0.429 29.907 30.300 0.060 0.000 0.854 172 R HN 0.114 nan 8.270 nan 0.000 0.436 173 R N -0.384 120.156 120.500 0.066 0.000 2.105 173 R HA -0.116 4.224 4.340 0.000 0.000 0.239 173 R C 1.782 178.098 176.300 0.027 0.000 1.135 173 R CA 1.484 57.609 56.100 0.043 0.000 0.967 173 R CB -0.236 30.094 30.300 0.051 0.000 0.861 173 R HN 0.226 nan 8.270 nan 0.000 0.442 174 L N 1.159 122.420 121.223 0.063 0.000 2.056 174 L HA -0.122 4.218 4.340 0.000 0.000 0.207 174 L C 2.104 178.910 176.870 -0.106 0.000 1.078 174 L CA 1.749 56.600 54.840 0.018 0.000 0.749 174 L CB -1.169 40.992 42.059 0.170 0.000 0.901 174 L HN 0.263 nan 8.230 nan 0.000 0.433 175 E N -0.807 119.325 120.200 -0.114 0.000 2.038 175 E HA -0.198 4.152 4.350 0.000 0.000 0.195 175 E C 2.004 178.534 176.600 -0.116 0.000 1.000 175 E CA 1.941 58.223 56.400 -0.197 0.000 0.803 175 E CB -0.145 29.500 29.700 -0.092 0.000 0.750 175 E HN 0.420 nan 8.360 nan 0.000 0.448 176 T N 1.599 116.120 114.554 -0.056 0.000 2.720 176 T HA -0.139 4.211 4.350 0.000 0.000 0.268 176 T C 1.946 176.618 174.700 -0.046 0.000 1.037 176 T CA 0.869 62.946 62.100 -0.039 0.000 1.144 176 T CB -0.208 68.650 68.868 -0.016 0.000 0.864 176 T HN 0.075 nan 8.240 nan 0.000 0.444 177 L N 0.171 121.363 121.223 -0.051 0.000 2.083 177 L HA -0.033 4.307 4.340 0.000 0.000 0.209 177 L C 2.435 179.266 176.870 -0.066 0.000 1.083 177 L CA 1.028 55.837 54.840 -0.052 0.000 0.752 177 L CB -0.518 41.509 42.059 -0.054 0.000 0.899 177 L HN 0.253 nan 8.230 nan 0.000 0.433 178 L N -0.807 120.357 121.223 -0.099 0.000 2.093 178 L HA -0.188 4.152 4.340 0.000 0.000 0.208 178 L C 2.798 179.619 176.870 -0.081 0.000 1.085 178 L CA 1.177 55.953 54.840 -0.108 0.000 0.755 178 L CB -0.363 41.592 42.059 -0.173 0.000 0.904 178 L HN 0.168 nan 8.230 nan 0.000 0.435 179 R N -0.373 120.083 120.500 -0.074 0.000 2.075 179 R HA -0.118 4.222 4.340 0.000 0.000 0.232 179 R C 2.124 178.404 176.300 -0.033 0.000 1.126 179 R CA 1.450 57.520 56.100 -0.050 0.000 0.963 179 R CB -0.325 29.949 30.300 -0.043 0.000 0.858 179 R HN 0.361 nan 8.270 nan 0.000 0.435 180 N N 0.946 119.628 118.700 -0.030 0.000 2.069 180 N HA -0.171 4.569 4.740 0.000 0.000 0.191 180 N C 1.694 177.198 175.510 -0.011 0.000 1.031 180 N CA 1.140 54.180 53.050 -0.016 0.000 0.852 180 N CB -0.168 38.310 38.487 -0.014 0.000 1.018 180 N HN 0.194 nan 8.380 nan 0.000 0.423 181 I N 0.316 120.873 120.570 -0.022 0.000 2.676 181 I HA -0.197 3.973 4.170 0.000 0.000 0.259 181 I C 1.465 177.570 176.117 -0.020 0.000 1.194 181 I CA 0.903 62.191 61.300 -0.019 0.000 1.473 181 I CB 0.030 38.008 38.000 -0.038 0.000 1.096 181 I HN 0.027 nan 8.210 nan 0.000 0.443 182 D N 0.609 120.994 120.400 -0.026 0.000 2.183 182 D HA -0.172 4.468 4.640 0.000 0.000 0.203 182 D C 1.796 178.092 176.300 -0.006 0.000 0.969 182 D CA 1.156 55.143 54.000 -0.022 0.000 0.842 182 D CB 0.053 40.835 40.800 -0.029 0.000 0.957 182 D HN 0.210 nan 8.370 nan 0.000 0.484 183 N N -0.317 118.383 118.700 -0.001 0.000 2.331 183 N HA -0.052 4.688 4.740 0.000 0.000 0.180 183 N C 1.734 177.261 175.510 0.027 0.000 1.019 183 N CA 0.467 53.522 53.050 0.009 0.000 0.881 183 N CB -0.147 38.343 38.487 0.005 0.000 0.972 183 N HN 0.073 nan 8.380 nan 0.000 0.435 184 S N 0.806 116.528 115.700 0.037 0.000 2.382 184 S HA -0.130 4.340 4.470 0.000 0.000 0.228 184 S C 1.535 176.200 174.600 0.108 0.000 1.027 184 S CA 0.931 59.180 58.200 0.082 0.000 0.991 184 S CB -0.172 63.088 63.200 0.100 0.000 0.823 184 S HN 0.386 nan 8.310 nan 0.000 0.469 185 D N 1.357 121.790 120.400 0.055 0.000 2.117 185 D HA -0.114 4.526 4.640 0.000 0.000 0.198 185 D C 1.935 178.265 176.300 0.050 0.000 0.982 185 D CA 1.009 55.035 54.000 0.044 0.000 0.828 185 D CB -0.169 40.628 40.800 -0.005 0.000 0.967 185 D HN 0.339 nan 8.370 nan 0.000 0.464 186 K N 0.207 120.627 120.400 0.033 0.000 2.209 186 K HA -0.069 4.251 4.320 0.000 0.000 0.204 186 K C 1.926 178.546 176.600 0.033 0.000 1.048 186 K CA 1.057 57.359 56.287 0.026 0.000 0.940 186 K CB -0.095 32.414 32.500 0.014 0.000 0.729 186 K HN 0.058 nan 8.250 nan 0.000 0.451 187 A N 1.219 124.066 122.820 0.046 0.000 2.015 187 A HA -0.014 4.306 4.320 0.000 0.000 0.219 187 A C 0.873 178.482 177.584 0.042 0.000 1.163 187 A CA 0.588 52.648 52.037 0.040 0.000 0.646 187 A CB -0.172 18.854 19.000 0.043 0.000 0.806 187 A HN 0.231 nan 8.150 nan 0.000 0.448 188 I N 1.439 122.051 120.570 0.070 0.000 2.278 188 I HA 0.204 4.374 4.170 0.000 0.000 0.296 188 I C 0.016 176.161 176.117 0.046 0.000 1.121 188 I CA -0.309 61.033 61.300 0.070 0.000 1.267 188 I CB -0.175 37.908 38.000 0.138 0.000 1.447 188 I HN 0.053 nan 8.210 nan 0.000 0.509 189 K N 0.000 120.417 120.400 0.028 0.000 2.780 189 K HA 0.000 4.320 4.320 0.000 0.000 0.191 189 K CA 0.000 56.298 56.287 0.019 0.000 0.838 189 K CB 0.000 32.507 32.500 0.011 0.000 1.064 189 K HN 0.000 nan 8.250 nan 0.000 0.543