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 3gge_1_B DATA FIRST_RESID 113 DATA SEQUENCE GIEKEVNVYK SEDSLGLTIT DNGVGYAFIK RIKDGGVIDS VKTICVGDHI DATA SEQUENCE ESINGENIVG WRHYDVAKKL KELKKEELFT MKLIEPKKSS EA 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 113 G HA2 0.000 nan 3.960 nan 0.000 0.244 113 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 113 G C 0.000 174.899 174.900 -0.002 0.000 0.946 113 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 114 I N 1.972 122.540 120.570 -0.002 0.000 2.671 114 I HA 0.122 4.291 4.170 -0.000 0.000 0.285 114 I C 0.737 176.859 176.117 0.008 0.000 1.148 114 I CA 0.451 61.752 61.300 0.001 0.000 1.386 114 I CB 0.211 38.211 38.000 -0.001 0.000 1.406 114 I HN 0.555 nan 8.210 nan 0.000 0.540 115 E N 7.554 127.760 120.200 0.009 0.000 2.266 115 E HA 0.367 4.717 4.350 -0.000 0.000 0.277 115 E C -0.844 175.763 176.600 0.011 0.000 1.018 115 E CA -0.659 55.750 56.400 0.015 0.000 0.840 115 E CB 1.077 30.785 29.700 0.014 0.000 1.082 115 E HN 0.440 nan 8.360 nan 0.000 0.395 116 K N 2.886 123.294 120.400 0.013 0.000 2.371 116 K HA 0.286 4.605 4.320 -0.000 0.000 0.251 116 K C -1.003 175.600 176.600 0.005 0.000 0.934 116 K CA -0.774 55.517 56.287 0.007 0.000 0.798 116 K CB 2.215 34.719 32.500 0.006 0.000 1.204 116 K HN 0.461 nan 8.250 nan 0.000 0.427 117 E N 2.105 122.303 120.200 -0.003 0.000 2.183 117 E HA 0.414 4.764 4.350 -0.000 0.000 0.271 117 E C -1.286 175.300 176.600 -0.022 0.000 0.919 117 E CA -0.929 55.466 56.400 -0.008 0.000 0.781 117 E CB 1.699 31.394 29.700 -0.007 0.000 1.140 117 E HN 0.413 nan 8.360 nan 0.000 0.402 118 V N 1.484 121.376 119.914 -0.037 0.000 2.789 118 V HA 0.607 4.727 4.120 -0.000 0.000 0.311 118 V C -0.935 175.086 176.094 -0.121 0.000 1.073 118 V CA -1.041 61.217 62.300 -0.069 0.000 0.921 118 V CB 1.946 33.727 31.823 -0.071 0.000 1.009 118 V HN 0.604 nan 8.190 nan 0.000 0.426 119 N N 2.048 120.667 118.700 -0.135 0.000 2.399 119 N HA 0.772 5.512 4.740 -0.000 0.000 0.295 119 N C -1.185 174.169 175.510 -0.260 0.000 1.048 119 N CA -0.331 52.603 53.050 -0.194 0.000 0.886 119 N CB 2.411 40.836 38.487 -0.103 0.000 1.185 119 N HN 0.669 nan 8.380 nan 0.000 0.487 120 V N 2.023 121.653 119.914 -0.472 0.000 2.760 120 V HA 0.249 4.368 4.120 -0.000 0.000 0.309 120 V C -1.171 174.777 176.094 -0.243 0.000 1.077 120 V CA -0.861 61.179 62.300 -0.433 0.000 0.910 120 V CB 1.980 33.369 31.823 -0.724 0.000 1.008 120 V HN 0.579 nan 8.190 nan 0.000 0.424 121 Y N 3.692 123.915 120.300 -0.128 0.000 2.367 121 Y HA 0.401 4.951 4.550 -0.000 0.000 0.342 121 Y C 0.620 176.572 175.900 0.087 0.000 0.979 121 Y CA -0.562 57.538 58.100 -0.001 0.000 1.161 121 Y CB 1.088 39.546 38.460 -0.004 0.000 1.155 121 Y HN 0.644 nan 8.280 nan 0.000 0.503 122 K N 4.377 124.666 120.400 -0.184 0.000 2.127 122 K HA 0.088 4.408 4.320 -0.000 0.000 0.261 122 K C 0.627 177.042 176.600 -0.308 0.000 1.129 122 K CA 0.380 56.614 56.287 -0.089 0.000 0.993 122 K CB 0.115 32.618 32.500 0.005 0.000 1.410 122 K HN 0.880 nan 8.250 nan 0.000 0.380 123 S N 2.130 117.752 115.700 -0.129 0.000 2.414 123 S HA 0.015 4.484 4.470 -0.000 0.000 0.227 123 S C 0.414 175.014 174.600 -0.001 0.000 1.022 123 S CA 0.276 58.466 58.200 -0.017 0.000 0.958 123 S CB 0.109 63.438 63.200 0.215 0.000 0.797 123 S HN 0.486 nan 8.310 nan 0.000 0.493 124 E N 0.972 121.175 120.200 0.004 0.000 2.264 124 E HA 0.330 4.680 4.350 -0.000 0.000 0.260 124 E C 0.001 176.596 176.600 -0.007 0.000 0.961 124 E CA -0.737 55.668 56.400 0.009 0.000 0.834 124 E CB 0.706 30.421 29.700 0.024 0.000 1.230 124 E HN -0.005 nan 8.360 nan 0.000 0.412 125 D N 0.349 120.747 120.400 -0.004 0.000 2.144 125 D HA -0.098 4.542 4.640 -0.000 0.000 0.199 125 D C 0.616 176.911 176.300 -0.008 0.000 0.984 125 D CA 1.303 55.297 54.000 -0.011 0.000 0.834 125 D CB 0.260 41.057 40.800 -0.006 0.000 0.955 125 D HN 0.139 nan 8.370 nan 0.000 0.465 126 S N -0.587 115.115 115.700 0.003 0.000 2.472 126 S HA 0.359 4.829 4.470 -0.000 0.000 0.303 126 S C 0.826 175.440 174.600 0.023 0.000 1.099 126 S CA -0.721 57.484 58.200 0.009 0.000 1.077 126 S CB 1.189 64.395 63.200 0.010 0.000 1.031 126 S HN -0.011 nan 8.310 nan 0.000 0.487 127 L N 3.952 125.193 121.223 0.030 0.000 2.446 127 L HA 0.323 4.663 4.340 -0.000 0.000 0.219 127 L C 1.566 178.466 176.870 0.050 0.000 1.116 127 L CA 0.484 55.359 54.840 0.058 0.000 0.844 127 L CB -0.340 41.770 42.059 0.085 0.000 0.970 127 L HN 1.042 nan 8.230 nan 0.000 0.457 128 G N 1.529 110.349 108.800 0.033 0.000 2.303 128 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.260 128 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.260 128 G C -0.289 174.625 174.900 0.025 0.000 1.106 128 G CA 0.388 45.504 45.100 0.026 0.000 0.900 128 G HN 0.339 nan 8.290 nan 0.000 0.495 129 L N -3.227 118.009 121.223 0.021 0.000 2.469 129 L HA 1.001 5.341 4.340 -0.000 0.000 0.256 129 L C -0.486 176.383 176.870 -0.002 0.000 1.006 129 L CA -1.118 53.730 54.840 0.013 0.000 0.832 129 L CB 1.956 44.029 42.059 0.023 0.000 1.421 129 L HN 0.037 nan 8.230 nan 0.000 0.410 130 T N 2.394 116.936 114.554 -0.020 0.000 2.824 130 T HA 0.676 5.025 4.350 -0.000 0.000 0.282 130 T C -0.370 174.277 174.700 -0.089 0.000 0.993 130 T CA -0.250 61.822 62.100 -0.047 0.000 0.967 130 T CB 1.623 70.458 68.868 -0.054 0.000 0.960 130 T HN 0.459 nan 8.240 nan 0.000 0.441 131 I N 1.990 122.493 120.570 -0.112 0.000 2.474 131 I HA 0.586 4.756 4.170 -0.000 0.000 0.294 131 I C 0.327 176.251 176.117 -0.321 0.000 1.005 131 I CA -0.544 60.650 61.300 -0.176 0.000 1.113 131 I CB 2.209 40.169 38.000 -0.066 0.000 1.289 131 I HN 0.521 nan 8.210 nan 0.000 0.436 132 T N 3.326 117.541 114.554 -0.566 0.000 2.838 132 T HA 0.610 4.960 4.350 -0.000 0.000 0.292 132 T C -1.836 172.390 174.700 -0.791 0.000 1.113 132 T CA -0.407 61.253 62.100 -0.734 0.000 1.008 132 T CB 1.825 70.248 68.868 -0.741 0.000 1.259 132 T HN 0.817 nan 8.240 nan 0.000 0.520 133 D N -0.092 120.016 120.400 -0.486 0.000 2.677 133 D HA 0.356 4.996 4.640 -0.000 0.000 0.298 133 D C -0.695 175.609 176.300 0.008 0.000 1.250 133 D CA -0.656 53.228 54.000 -0.193 0.000 0.888 133 D CB 0.287 41.103 40.800 0.026 0.000 1.397 133 D HN 0.259 nan 8.370 nan 0.000 0.461 134 N N -0.820 117.980 118.700 0.166 0.000 2.378 134 N HA 0.358 5.097 4.740 -0.000 0.000 0.243 134 N C 0.988 176.572 175.510 0.124 0.000 1.137 134 N CA 0.685 53.831 53.050 0.159 0.000 0.862 134 N CB 0.605 39.214 38.487 0.203 0.000 1.116 134 N HN 0.762 nan 8.380 nan 0.000 0.499 135 G N -1.118 107.751 108.800 0.115 0.000 2.268 135 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.240 135 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.240 135 G C 0.803 175.762 174.900 0.098 0.000 1.010 135 G CA 0.507 45.670 45.100 0.106 0.000 0.618 135 G HN 0.260 nan 8.290 nan 0.000 0.516 136 V N -0.120 119.858 119.914 0.108 0.000 2.908 136 V HA 0.673 4.792 4.120 -0.000 0.000 0.240 136 V C 1.504 177.660 176.094 0.104 0.000 1.117 136 V CA 1.977 64.334 62.300 0.096 0.000 1.133 136 V CB 0.513 32.394 31.823 0.096 0.000 0.857 136 V HN 1.788 nan 8.190 nan 0.000 0.478 137 G N -2.361 106.530 108.800 0.151 0.000 2.336 137 G HA2 0.332 4.292 3.960 -0.000 0.000 0.286 137 G HA3 0.332 4.292 3.960 -0.000 0.000 0.286 137 G C -0.752 174.337 174.900 0.316 0.000 1.269 137 G CA -0.049 45.160 45.100 0.181 0.000 0.873 137 G HN 0.313 nan 8.290 nan 0.000 0.494 138 Y N -0.547 119.841 120.300 0.148 0.000 2.947 138 Y HA 0.003 4.553 4.550 -0.001 0.000 0.124 138 Y C 0.629 176.676 175.900 0.246 0.000 1.908 138 Y CA 0.354 58.577 58.100 0.206 0.000 0.975 138 Y CB -1.049 37.556 38.460 0.242 0.000 1.591 138 Y HN 1.803 nan 8.280 nan 0.000 0.340 139 A N 5.232 128.140 122.820 0.147 0.000 2.351 139 A HA 0.650 4.970 4.320 -0.000 0.000 0.257 139 A C -0.446 177.045 177.584 -0.154 0.000 1.087 139 A CA 0.455 52.464 52.037 -0.046 0.000 0.798 139 A CB 0.251 19.236 19.000 -0.025 0.000 1.033 139 A HN 0.947 nan 8.150 nan 0.000 0.488 140 F N -0.807 118.934 119.950 -0.349 0.000 2.675 140 F HA 0.751 5.278 4.527 -0.000 0.000 0.324 140 F C -0.734 174.925 175.800 -0.236 0.000 1.106 140 F CA -1.534 56.202 58.000 -0.439 0.000 0.970 140 F CB 1.031 39.517 39.000 -0.855 0.000 1.385 140 F HN 0.363 nan 8.300 nan 0.000 0.489 141 I N 2.231 122.839 120.570 0.065 0.000 2.396 141 I HA 0.227 4.397 4.170 -0.000 0.000 0.289 141 I C 0.864 177.025 176.117 0.073 0.000 1.056 141 I CA -0.187 61.121 61.300 0.014 0.000 1.365 141 I CB 1.572 39.591 38.000 0.033 0.000 1.407 141 I HN 0.816 nan 8.210 nan 0.000 0.509 142 K N 5.878 126.254 120.400 -0.040 0.000 2.244 142 K HA 0.239 4.559 4.320 -0.000 0.000 0.200 142 K C 0.522 177.126 176.600 0.008 0.000 1.052 142 K CA 0.516 56.798 56.287 -0.007 0.000 0.980 142 K CB 0.585 33.018 32.500 -0.113 0.000 0.838 142 K HN 0.532 nan 8.250 nan 0.000 0.481 143 R N 0.153 120.647 120.500 -0.011 0.000 2.698 143 R HA 0.469 4.809 4.340 -0.000 0.000 0.275 143 R C -1.318 174.984 176.300 0.003 0.000 1.001 143 R CA -0.600 55.499 56.100 -0.002 0.000 0.896 143 R CB 2.109 32.403 30.300 -0.010 0.000 1.218 143 R HN -0.006 nan 8.270 nan 0.000 0.462 144 I N 2.044 122.619 120.570 0.009 0.000 2.418 144 I HA 0.277 4.447 4.170 -0.000 0.000 0.287 144 I C -0.411 175.713 176.117 0.011 0.000 1.008 144 I CA -0.756 60.551 61.300 0.013 0.000 1.104 144 I CB 2.040 40.049 38.000 0.016 0.000 1.264 144 I HN 0.344 nan 8.210 nan 0.000 0.438 145 K N 5.410 125.817 120.400 0.013 0.000 2.339 145 K HA 0.121 4.441 4.320 -0.000 0.000 0.286 145 K C -0.482 176.126 176.600 0.013 0.000 1.050 145 K CA -0.476 55.818 56.287 0.011 0.000 0.956 145 K CB 0.538 33.046 32.500 0.012 0.000 0.990 145 K HN 0.381 nan 8.250 nan 0.000 0.475 146 D N 3.510 123.916 120.400 0.011 0.000 2.531 146 D HA 0.044 4.684 4.640 -0.000 0.000 0.239 146 D C 1.086 177.393 176.300 0.012 0.000 1.144 146 D CA 1.743 55.750 54.000 0.011 0.000 0.869 146 D CB 0.695 41.500 40.800 0.008 0.000 1.160 146 D HN 0.856 nan 8.370 nan 0.000 0.484 147 G N 1.786 110.594 108.800 0.014 0.000 2.159 147 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.256 147 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.256 147 G C 0.742 175.655 174.900 0.021 0.000 0.977 147 G CA 0.182 45.291 45.100 0.016 0.000 0.652 147 G HN 0.812 nan 8.290 nan 0.000 0.531 148 G N -1.323 107.491 108.800 0.023 0.000 2.543 148 G HA2 0.569 4.529 3.960 -0.000 0.000 0.290 148 G HA3 0.569 4.529 3.960 -0.000 0.000 0.290 148 G C 1.215 176.137 174.900 0.036 0.000 1.310 148 G CA 0.332 45.450 45.100 0.029 0.000 1.025 148 G HN 0.652 nan 8.290 nan 0.000 0.502 149 V N 0.404 120.347 119.914 0.048 0.000 2.343 149 V HA -0.131 3.989 4.120 -0.000 0.000 0.247 149 V C 2.733 178.857 176.094 0.049 0.000 1.051 149 V CA 1.086 63.421 62.300 0.059 0.000 1.036 149 V CB -0.478 31.394 31.823 0.081 0.000 0.654 149 V HN 0.525 nan 8.190 nan 0.000 0.451 150 I N 0.370 120.971 120.570 0.051 0.000 2.315 150 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 150 I C 2.353 178.485 176.117 0.025 0.000 1.117 150 I CA 1.702 63.026 61.300 0.041 0.000 1.404 150 I CB -1.227 36.804 38.000 0.051 0.000 1.071 150 I HN 0.396 nan 8.210 nan 0.000 0.419 151 D N 1.150 121.565 120.400 0.025 0.000 2.182 151 D HA -0.175 4.464 4.640 -0.000 0.000 0.201 151 D C 2.251 178.560 176.300 0.013 0.000 0.986 151 D CA 1.646 55.657 54.000 0.017 0.000 0.847 151 D CB 0.169 40.979 40.800 0.017 0.000 0.942 151 D HN 0.345 nan 8.370 nan 0.000 0.467 152 S N -1.048 114.661 115.700 0.016 0.000 2.489 152 S HA -0.011 4.459 4.470 -0.000 0.000 0.228 152 S C 0.870 175.473 174.600 0.004 0.000 0.995 152 S CA -0.044 58.163 58.200 0.011 0.000 0.934 152 S CB 0.016 63.227 63.200 0.017 0.000 0.771 152 S HN 0.002 nan 8.310 nan 0.000 0.522 153 V N 3.423 123.338 119.914 0.001 0.000 2.284 153 V HA 0.292 4.412 4.120 -0.000 0.000 0.260 153 V C 0.724 176.814 176.094 -0.007 0.000 1.084 153 V CA -0.525 61.770 62.300 -0.010 0.000 0.894 153 V CB 0.755 32.564 31.823 -0.024 0.000 1.119 153 V HN 0.284 nan 8.190 nan 0.000 0.484 154 K N 1.858 122.254 120.400 -0.006 0.000 2.439 154 K HA -0.050 4.269 4.320 -0.000 0.000 0.197 154 K C 2.001 178.599 176.600 -0.004 0.000 1.041 154 K CA 1.098 57.383 56.287 -0.003 0.000 0.970 154 K CB -0.221 32.277 32.500 -0.003 0.000 0.773 154 K HN 0.818 nan 8.250 nan 0.000 0.479 155 T N -1.450 113.100 114.554 -0.008 0.000 3.085 155 T HA 0.103 4.452 4.350 -0.000 0.000 0.263 155 T C 1.077 175.776 174.700 -0.002 0.000 1.127 155 T CA 0.100 62.196 62.100 -0.006 0.000 1.103 155 T CB -0.176 68.685 68.868 -0.011 0.000 0.921 155 T HN -0.018 nan 8.240 nan 0.000 0.510 156 I N 1.915 122.485 120.570 -0.001 0.000 2.342 156 I HA 0.354 4.524 4.170 -0.000 0.000 0.291 156 I C -0.246 175.878 176.117 0.011 0.000 1.010 156 I CA -0.985 60.320 61.300 0.007 0.000 1.308 156 I CB 0.831 38.837 38.000 0.010 0.000 1.400 156 I HN 0.263 nan 8.210 nan 0.000 0.488 157 C N 5.111 124.420 119.300 0.015 0.000 2.707 157 C HA 0.412 4.872 4.460 -0.000 0.000 0.313 157 C C 0.276 175.278 174.990 0.021 0.000 1.209 157 C CA -0.898 58.128 59.018 0.014 0.000 1.635 157 C CB 1.599 29.345 27.740 0.010 0.000 2.206 157 C HN 0.454 nan 8.230 nan 0.000 0.485 158 V N 2.698 122.624 119.914 0.021 0.000 2.644 158 V HA 0.356 4.475 4.120 -0.000 0.000 0.305 158 V C 1.434 177.543 176.094 0.026 0.000 1.053 158 V CA 2.679 64.999 62.300 0.033 0.000 1.186 158 V CB 0.135 31.974 31.823 0.028 0.000 0.895 158 V HN 1.438 nan 8.190 nan 0.000 0.490 159 G N 3.923 112.753 108.800 0.049 0.000 2.258 159 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.233 159 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.233 159 G C -0.035 174.835 174.900 -0.050 0.000 1.006 159 G CA 0.018 45.092 45.100 -0.043 0.000 0.620 159 G HN 0.681 nan 8.290 nan 0.000 0.511 160 D N 1.694 122.103 120.400 0.015 0.000 2.455 160 D HA 0.336 4.976 4.640 -0.000 0.000 0.241 160 D C 0.609 176.917 176.300 0.013 0.000 1.138 160 D CA 0.317 54.342 54.000 0.041 0.000 0.877 160 D CB 0.171 40.994 40.800 0.039 0.000 1.187 160 D HN 0.471 nan 8.370 nan 0.000 0.451 161 H N 1.757 120.779 119.070 -0.080 0.000 2.548 161 H HA 0.290 4.846 4.556 -0.000 0.000 0.331 161 H C 0.099 175.390 175.328 -0.061 0.000 1.093 161 H CA -0.471 55.479 56.048 -0.164 0.000 1.367 161 H CB 1.124 30.578 29.762 -0.514 0.000 1.455 161 H HN 0.193 nan 8.280 nan 0.000 0.519 162 I N 2.290 122.887 120.570 0.046 0.000 2.301 162 I HA -0.029 4.141 4.170 -0.000 0.000 0.292 162 I C 1.578 177.750 176.117 0.091 0.000 1.046 162 I CA 0.276 61.610 61.300 0.056 0.000 1.282 162 I CB 1.070 39.080 38.000 0.018 0.000 1.409 162 I HN 0.707 nan 8.210 nan 0.000 0.484 163 E N 4.597 124.853 120.200 0.094 0.000 2.140 163 E HA -0.003 4.347 4.350 -0.000 0.000 0.191 163 E C 0.220 176.801 176.600 -0.031 0.000 0.973 163 E CA 0.482 56.934 56.400 0.088 0.000 0.829 163 E CB 0.494 30.250 29.700 0.093 0.000 0.781 163 E HN 0.695 nan 8.360 nan 0.000 0.466 164 S N -0.792 114.882 115.700 -0.044 0.000 2.565 164 S HA 0.521 4.991 4.470 -0.000 0.000 0.269 164 S C -0.915 173.653 174.600 -0.054 0.000 1.153 164 S CA -1.033 57.110 58.200 -0.094 0.000 0.835 164 S CB 1.257 64.420 63.200 -0.062 0.000 1.122 164 S HN 0.137 nan 8.310 nan 0.000 0.462 165 I N 1.999 122.520 120.570 -0.081 0.000 2.466 165 I HA 0.440 4.610 4.170 -0.000 0.000 0.289 165 I C -0.406 175.719 176.117 0.013 0.000 1.026 165 I CA -0.712 60.587 61.300 -0.003 0.000 1.078 165 I CB 1.629 39.593 38.000 -0.060 0.000 1.249 165 I HN 0.799 nan 8.210 nan 0.000 0.429 166 N N 5.010 123.760 118.700 0.082 0.000 2.708 166 N HA -0.218 4.521 4.740 -0.000 0.000 0.251 166 N C 0.984 176.511 175.510 0.029 0.000 1.017 166 N CA 1.417 54.507 53.050 0.068 0.000 0.742 166 N CB -0.784 37.742 38.487 0.066 0.000 0.943 166 N HN 1.184 nan 8.380 nan 0.000 0.539 167 G N -0.675 108.133 108.800 0.014 0.000 2.184 167 G HA2 -0.365 3.594 3.960 -0.000 0.000 0.264 167 G HA3 -0.365 3.594 3.960 -0.000 0.000 0.264 167 G C -0.151 174.739 174.900 -0.017 0.000 0.975 167 G CA 0.632 45.732 45.100 0.001 0.000 0.642 167 G HN 0.660 nan 8.290 nan 0.000 0.536 168 E N 0.906 121.083 120.200 -0.039 0.000 2.130 168 E HA 0.304 4.653 4.350 -0.000 0.000 0.284 168 E C 0.236 176.739 176.600 -0.161 0.000 1.018 168 E CA -0.807 55.554 56.400 -0.064 0.000 0.817 168 E CB 0.198 29.869 29.700 -0.048 0.000 1.078 168 E HN 0.215 nan 8.360 nan 0.000 0.396 169 N N 4.870 123.495 118.700 -0.126 0.000 2.468 169 N HA -0.023 4.717 4.740 -0.000 0.000 0.265 169 N C 0.456 175.707 175.510 -0.431 0.000 1.199 169 N CA 0.356 53.299 53.050 -0.178 0.000 0.928 169 N CB 0.547 38.990 38.487 -0.074 0.000 1.059 169 N HN 0.678 nan 8.380 nan 0.000 0.467 170 I N 0.525 120.746 120.570 -0.582 0.000 4.225 170 I HA 0.228 4.397 4.170 -0.000 0.000 0.327 170 I C -0.275 175.573 176.117 -0.449 0.000 1.422 170 I CA -0.463 60.136 61.300 -1.167 0.000 1.150 170 I CB 0.283 37.449 38.000 -1.390 0.000 1.192 170 I HN -0.042 nan 8.210 nan 0.000 0.440 171 V N 3.576 123.414 119.914 -0.127 0.000 2.752 171 V HA 0.124 4.244 4.120 -0.000 0.000 0.306 171 V C 1.701 177.870 176.094 0.125 0.000 1.099 171 V CA 1.607 63.940 62.300 0.055 0.000 1.240 171 V CB -0.258 31.527 31.823 -0.063 0.000 0.887 171 V HN 0.821 nan 8.190 nan 0.000 0.499 172 G N 3.220 112.138 108.800 0.197 0.000 2.184 172 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.264 172 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.264 172 G C -0.237 174.866 174.900 0.339 0.000 0.975 172 G CA 0.073 45.304 45.100 0.218 0.000 0.642 172 G HN 0.624 nan 8.290 nan 0.000 0.536 173 W N 1.349 122.661 121.300 0.021 0.000 2.251 173 W HA 0.751 5.411 4.660 -0.000 0.000 0.329 173 W C 0.919 177.374 176.519 -0.108 0.000 1.234 173 W CA -1.232 56.087 57.345 -0.044 0.000 1.228 173 W CB 0.475 29.914 29.460 -0.036 0.000 1.135 173 W HN -0.022 nan 8.180 nan 0.000 0.576 174 R N 1.304 121.747 120.500 -0.094 0.000 2.637 174 R HA 0.063 4.402 4.340 -0.000 0.000 0.269 174 R C 1.505 177.542 176.300 -0.439 0.000 1.089 174 R CA -0.255 55.609 56.100 -0.392 0.000 1.177 174 R CB -0.248 29.491 30.300 -0.934 0.000 1.091 174 R HN 0.766 nan 8.270 nan 0.000 0.540 175 H N 0.094 118.947 119.070 -0.361 0.000 2.352 175 H HA -0.206 4.350 4.556 -0.000 0.000 0.299 175 H C 1.636 176.879 175.328 -0.141 0.000 1.097 175 H CA 2.311 58.232 56.048 -0.211 0.000 1.311 175 H CB -0.808 28.845 29.762 -0.183 0.000 1.377 175 H HN 0.756 nan 8.280 nan 0.000 0.504 176 Y N -0.033 120.036 120.300 -0.385 0.000 2.274 176 Y HA -0.066 4.484 4.550 -0.000 0.000 0.290 176 Y C 1.491 177.357 175.900 -0.056 0.000 1.145 176 Y CA 0.826 58.827 58.100 -0.166 0.000 1.203 176 Y CB -0.438 37.876 38.460 -0.244 0.000 0.984 176 Y HN 0.139 nan 8.280 nan 0.000 0.533 177 D N 0.642 121.003 120.400 -0.065 0.000 2.149 177 D HA -0.099 4.541 4.640 -0.000 0.000 0.201 177 D C 2.338 178.787 176.300 0.249 0.000 0.972 177 D CA 1.204 55.236 54.000 0.053 0.000 0.835 177 D CB -0.095 40.612 40.800 -0.154 0.000 0.966 177 D HN 0.365 nan 8.370 nan 0.000 0.476 178 V N 1.512 121.576 119.914 0.248 0.000 2.358 178 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 178 V C 2.545 178.714 176.094 0.126 0.000 1.047 178 V CA 1.745 64.185 62.300 0.234 0.000 1.035 178 V CB -0.656 31.244 31.823 0.129 0.000 0.658 178 V HN 0.155 nan 8.190 nan 0.000 0.452 179 A N -0.270 122.609 122.820 0.098 0.000 1.930 179 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 179 A C 2.284 179.904 177.584 0.058 0.000 1.175 179 A CA 2.134 54.212 52.037 0.068 0.000 0.627 179 A CB -0.462 18.589 19.000 0.086 0.000 0.815 179 A HN 0.528 nan 8.150 nan 0.000 0.443 180 K N -0.192 120.259 120.400 0.084 0.000 2.032 180 K HA -0.232 4.088 4.320 -0.000 0.000 0.209 180 K C 2.128 178.759 176.600 0.052 0.000 1.048 180 K CA 1.952 58.276 56.287 0.062 0.000 0.927 180 K CB -0.131 32.409 32.500 0.066 0.000 0.712 180 K HN 0.263 nan 8.250 nan 0.000 0.441 181 K N 0.903 121.365 120.400 0.102 0.000 2.026 181 K HA -0.084 4.235 4.320 -0.000 0.000 0.208 181 K C 1.882 178.459 176.600 -0.039 0.000 1.048 181 K CA 1.474 57.810 56.287 0.082 0.000 0.929 181 K CB -0.334 32.275 32.500 0.181 0.000 0.713 181 K HN 0.189 nan 8.250 nan 0.000 0.439 182 L N 0.350 121.533 121.223 -0.067 0.000 2.042 182 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 182 L C 2.319 179.096 176.870 -0.155 0.000 1.076 182 L CA 1.564 56.298 54.840 -0.176 0.000 0.749 182 L CB -0.360 41.625 42.059 -0.123 0.000 0.893 182 L HN 0.175 nan 8.230 nan 0.000 0.432 183 K N -0.050 120.306 120.400 -0.074 0.000 2.147 183 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 183 K C 1.898 178.459 176.600 -0.065 0.000 1.049 183 K CA 1.210 57.462 56.287 -0.057 0.000 0.936 183 K CB -0.013 32.474 32.500 -0.023 0.000 0.722 183 K HN 0.354 nan 8.250 nan 0.000 0.446 184 E N 0.519 120.684 120.200 -0.060 0.000 2.358 184 E HA -0.010 4.340 4.350 -0.000 0.000 0.195 184 E C -0.078 176.477 176.600 -0.074 0.000 1.010 184 E CA -0.067 56.303 56.400 -0.049 0.000 0.856 184 E CB 0.096 29.782 29.700 -0.022 0.000 0.795 184 E HN 0.198 nan 8.360 nan 0.000 0.504 185 L N 2.250 123.394 121.223 -0.132 0.000 2.525 185 L HA -0.023 4.316 4.340 -0.000 0.000 0.278 185 L C 0.540 177.343 176.870 -0.113 0.000 1.218 185 L CA 0.325 55.069 54.840 -0.160 0.000 0.878 185 L CB 0.217 42.075 42.059 -0.336 0.000 1.127 185 L HN -0.081 nan 8.230 nan 0.000 0.492 186 K N 3.218 123.573 120.400 -0.075 0.000 2.401 186 K HA 0.072 4.392 4.320 -0.000 0.000 0.278 186 K C -0.021 176.533 176.600 -0.077 0.000 1.018 186 K CA -0.185 56.068 56.287 -0.057 0.000 0.981 186 K CB 0.601 33.082 32.500 -0.031 0.000 0.933 186 K HN 0.379 nan 8.250 nan 0.000 0.477 187 K N 2.092 122.448 120.400 -0.073 0.000 2.380 187 K HA -0.086 4.234 4.320 -0.000 0.000 0.267 187 K C -0.268 176.253 176.600 -0.132 0.000 0.990 187 K CA 0.371 56.599 56.287 -0.098 0.000 0.946 187 K CB 0.414 32.878 32.500 -0.059 0.000 0.937 187 K HN 0.541 nan 8.250 nan 0.000 0.491 188 E N 1.015 121.062 120.200 -0.255 0.000 2.389 188 E HA -0.246 4.104 4.350 -0.000 0.000 0.243 188 E C -1.102 175.327 176.600 -0.284 0.000 1.154 188 E CA 1.054 57.261 56.400 -0.322 0.000 0.723 188 E CB -1.277 28.414 29.700 -0.016 0.000 1.261 188 E HN 0.607 nan 8.360 nan 0.000 0.390 189 E N -0.203 119.765 120.200 -0.386 0.000 2.331 189 E HA 0.434 4.784 4.350 -0.000 0.000 0.275 189 E C -0.079 176.509 176.600 -0.020 0.000 0.895 189 E CA -0.888 55.457 56.400 -0.092 0.000 0.753 189 E CB 1.962 31.665 29.700 0.005 0.000 1.216 189 E HN 0.010 nan 8.360 nan 0.000 0.434 190 L N 3.644 124.975 121.223 0.180 0.000 2.453 190 L HA 0.257 4.597 4.340 -0.000 0.000 0.272 190 L C -0.438 176.555 176.870 0.204 0.000 1.182 190 L CA 0.262 55.212 54.840 0.183 0.000 0.858 190 L CB -0.050 42.101 42.059 0.154 0.000 1.120 190 L HN 0.484 nan 8.230 nan 0.000 0.474 191 F N 0.872 120.836 119.950 0.024 0.000 2.620 191 F HA 0.775 5.301 4.527 -0.000 0.000 0.320 191 F C -0.157 175.653 175.800 0.016 0.000 1.069 191 F CA -0.828 57.178 58.000 0.010 0.000 0.953 191 F CB 1.646 40.642 39.000 -0.007 0.000 1.322 191 F HN 0.398 nan 8.300 nan 0.000 0.479 192 T N -0.227 114.398 114.554 0.118 0.000 2.932 192 T HA 0.791 5.141 4.350 -0.000 0.000 0.289 192 T C -0.900 173.861 174.700 0.102 0.000 1.039 192 T CA -0.807 61.291 62.100 -0.003 0.000 1.024 192 T CB 1.813 70.689 68.868 0.014 0.000 1.090 192 T HN 0.849 nan 8.240 nan 0.000 0.496 193 M N 1.122 120.741 119.600 0.031 0.000 2.470 193 M HA 0.449 4.928 4.480 -0.000 0.000 0.285 193 M C -1.180 175.135 176.300 0.026 0.000 1.213 193 M CA -0.756 54.583 55.300 0.064 0.000 0.901 193 M CB 3.067 35.724 32.600 0.095 0.000 1.718 193 M HN 0.590 nan 8.290 nan 0.000 0.469 194 K N 2.581 122.998 120.400 0.028 0.000 2.206 194 K HA 0.781 5.101 4.320 -0.000 0.000 0.264 194 K C -1.480 175.143 176.600 0.039 0.000 0.967 194 K CA -0.495 55.806 56.287 0.024 0.000 0.844 194 K CB 1.745 34.257 32.500 0.019 0.000 1.099 194 K HN 0.533 nan 8.250 nan 0.000 0.441 195 L N 3.734 124.981 121.223 0.040 0.000 2.354 195 L HA 0.546 4.886 4.340 -0.000 0.000 0.269 195 L C -0.639 176.267 176.870 0.060 0.000 1.005 195 L CA -1.205 53.668 54.840 0.055 0.000 0.819 195 L CB 1.544 43.628 42.059 0.042 0.000 1.311 195 L HN 0.398 nan 8.230 nan 0.000 0.423 196 I N 1.576 122.198 120.570 0.087 0.000 2.404 196 I HA 0.317 4.486 4.170 -0.000 0.000 0.293 196 I C 0.221 176.374 176.117 0.060 0.000 0.992 196 I CA -0.478 60.865 61.300 0.071 0.000 1.149 196 I CB 1.709 39.767 38.000 0.096 0.000 1.315 196 I HN 0.659 nan 8.210 nan 0.000 0.446 197 E N 6.798 127.016 120.200 0.029 0.000 2.383 197 E HA 0.206 4.556 4.350 -0.000 0.000 0.264 197 E C -2.090 174.511 176.600 0.001 0.000 1.050 197 E CA -1.414 54.999 56.400 0.022 0.000 0.896 197 E CB 0.508 30.212 29.700 0.007 0.000 0.982 197 E HN 0.335 nan 8.360 nan 0.000 0.424 198 P HA 0.000 nan 4.420 nan 0.000 0.271 198 P C -0.860 176.413 177.300 -0.044 0.000 1.216 198 P CA 0.114 63.196 63.100 -0.031 0.000 0.776 198 P CB 0.584 32.258 31.700 -0.042 0.000 0.881 199 K N 2.836 123.201 120.400 -0.059 0.000 2.412 199 K HA 0.090 4.410 4.320 -0.000 0.000 0.281 199 K C 0.429 177.009 176.600 -0.034 0.000 1.027 199 K CA -0.060 56.202 56.287 -0.042 0.000 0.989 199 K CB 0.429 32.904 32.500 -0.042 0.000 0.935 199 K HN 0.367 nan 8.250 nan 0.000 0.475 200 K N 1.362 121.747 120.400 -0.025 0.000 2.326 200 K HA 0.048 4.368 4.320 -0.000 0.000 0.275 200 K C -0.037 176.551 176.600 -0.019 0.000 1.018 200 K CA -0.077 56.197 56.287 -0.021 0.000 0.962 200 K CB 0.628 33.118 32.500 -0.016 0.000 0.953 200 K HN 0.561 nan 8.250 nan 0.000 0.475 201 S N 0.154 115.843 115.700 -0.017 0.000 2.756 201 S HA 0.278 4.748 4.470 -0.000 0.000 0.303 201 S C -0.514 174.080 174.600 -0.011 0.000 1.135 201 S CA -1.070 57.122 58.200 -0.014 0.000 1.066 201 S CB 1.021 64.211 63.200 -0.016 0.000 1.008 201 S HN 0.494 nan 8.310 nan 0.000 0.482 202 S N 2.506 118.201 115.700 -0.009 0.000 2.537 202 S HA 0.502 4.972 4.470 -0.000 0.000 0.275 202 S C -0.214 174.383 174.600 -0.005 0.000 1.272 202 S CA -0.812 57.383 58.200 -0.007 0.000 1.050 202 S CB 0.742 63.938 63.200 -0.006 0.000 0.961 202 S HN 0.804 nan 8.310 nan 0.000 0.496 203 E N 0.557 120.754 120.200 -0.004 0.000 2.318 203 E HA 0.673 5.023 4.350 -0.000 0.000 0.265 203 E C -0.068 176.531 176.600 -0.002 0.000 1.069 203 E CA -0.644 55.755 56.400 -0.003 0.000 0.893 203 E CB 1.478 31.177 29.700 -0.003 0.000 1.076 203 E HN 0.844 nan 8.360 nan 0.000 0.414 204 A N 0.000 122.819 122.820 -0.002 0.000 2.254 204 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 204 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 204 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 204 A HN 0.000 nan 8.150 nan 0.000 0.486