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 2i1n_1_A DATA FIRST_RESID 126 DATA SEQUENCE MFKYEEIVLE RGNSGLGFSI AGGIDNPHVP DDPGIFITKI IPGGAAAMDG DATA SEQUENCE RLGVNDCVLR VNEVDVSEVV HSRAVEALKE AGPVVRLVVR RRQPPPEETS DATA SEQUENCE V 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 126 M HA 0.000 nan 4.480 nan 0.000 0.227 126 M C 0.000 175.978 176.300 -0.537 0.000 1.140 126 M CA 0.000 55.077 55.300 -0.371 0.000 0.988 126 M CB 0.000 32.541 32.600 -0.099 0.000 1.302 127 F N 1.118 121.079 119.950 0.019 0.000 2.593 127 F HA 0.545 5.071 4.527 -0.003 0.000 0.320 127 F C -0.188 175.558 175.800 -0.090 0.000 1.060 127 F CA -0.644 57.288 58.000 -0.113 0.000 0.940 127 F CB 1.747 40.542 39.000 -0.340 0.000 1.268 127 F HN 0.161 nan 8.300 nan 0.000 0.475 128 K N 1.839 122.269 120.400 0.050 0.000 2.213 128 K HA 0.516 4.833 4.320 -0.005 0.000 0.270 128 K C -1.683 174.852 176.600 -0.108 0.000 1.002 128 K CA -0.493 55.819 56.287 0.042 0.000 0.868 128 K CB 0.333 32.853 32.500 0.033 0.000 1.093 128 K HN 0.573 nan 8.250 nan 0.000 0.454 129 Y N 1.559 121.889 120.300 0.050 0.000 2.457 129 Y HA 0.540 5.087 4.550 -0.006 0.000 0.333 129 Y C 0.580 176.479 175.900 -0.003 0.000 1.119 129 Y CA -0.551 57.556 58.100 0.010 0.000 1.143 129 Y CB 2.050 40.512 38.460 0.004 0.000 1.230 129 Y HN 0.753 nan 8.280 nan 0.000 0.469 130 E N 1.381 121.651 120.200 0.117 0.000 2.343 130 E HA 0.220 4.567 4.350 -0.005 0.000 0.278 130 E C -1.843 174.778 176.600 0.034 0.000 0.910 130 E CA -0.764 55.670 56.400 0.056 0.000 0.757 130 E CB 1.789 31.497 29.700 0.014 0.000 1.218 130 E HN 0.727 nan 8.360 nan 0.000 0.435 131 E N 3.946 124.160 120.200 0.023 0.000 2.174 131 E HA 0.413 4.760 4.350 -0.005 0.000 0.282 131 E C -0.953 175.645 176.600 -0.004 0.000 0.992 131 E CA -0.454 55.951 56.400 0.008 0.000 0.803 131 E CB 0.938 30.643 29.700 0.009 0.000 1.090 131 E HN 0.373 nan 8.360 nan 0.000 0.396 132 I N 4.441 125.003 120.570 -0.014 0.000 2.447 132 I HA 0.269 4.436 4.170 -0.005 0.000 0.287 132 I C -0.925 175.188 176.117 -0.008 0.000 1.023 132 I CA -1.008 60.280 61.300 -0.020 0.000 1.083 132 I CB 1.961 39.933 38.000 -0.048 0.000 1.245 132 I HN 0.252 nan 8.210 nan 0.000 0.434 133 V N 7.332 127.247 119.914 0.001 0.000 2.384 133 V HA 0.488 4.605 4.120 -0.005 0.000 0.287 133 V C -0.065 176.040 176.094 0.019 0.000 1.020 133 V CA -0.456 61.850 62.300 0.011 0.000 0.850 133 V CB 1.659 33.487 31.823 0.008 0.000 0.987 133 V HN 0.473 nan 8.190 nan 0.000 0.436 134 L N 4.017 125.260 121.223 0.034 0.000 2.346 134 L HA 0.614 4.951 4.340 -0.005 0.000 0.274 134 L C 0.017 176.910 176.870 0.038 0.000 1.007 134 L CA -0.646 54.222 54.840 0.046 0.000 0.818 134 L CB 2.300 44.411 42.059 0.088 0.000 1.284 134 L HN 0.556 nan 8.230 nan 0.000 0.424 135 E N 2.294 122.513 120.200 0.032 0.000 2.200 135 E HA 0.242 4.589 4.350 -0.005 0.000 0.283 135 E C -0.521 176.093 176.600 0.024 0.000 1.015 135 E CA -0.648 55.766 56.400 0.023 0.000 0.819 135 E CB 1.797 31.507 29.700 0.016 0.000 1.081 135 E HN 0.331 nan 8.360 nan 0.000 0.397 136 R N 1.970 122.480 120.500 0.016 0.000 2.570 136 R HA 0.132 4.470 4.340 -0.005 0.000 0.277 136 R C 0.098 176.400 176.300 0.003 0.000 1.039 136 R CA 0.186 56.290 56.100 0.006 0.000 1.065 136 R CB 0.464 30.760 30.300 -0.006 0.000 0.964 136 R HN 0.620 nan 8.270 nan 0.000 0.428 137 G N 1.698 110.499 108.800 0.000 0.000 2.705 137 G HA2 0.042 3.999 3.960 -0.005 0.000 0.299 137 G HA3 0.042 3.999 3.960 -0.005 0.000 0.299 137 G C 0.155 175.050 174.900 -0.008 0.000 1.315 137 G CA -0.664 44.435 45.100 -0.000 0.000 1.045 137 G HN 0.652 nan 8.290 nan 0.000 0.517 138 N N -0.206 118.490 118.700 -0.006 0.000 2.289 138 N HA -0.122 4.615 4.740 -0.005 0.000 0.184 138 N C 2.124 177.625 175.510 -0.014 0.000 1.016 138 N CA 1.508 54.552 53.050 -0.009 0.000 0.872 138 N CB 0.059 38.543 38.487 -0.006 0.000 0.973 138 N HN 0.422 nan 8.380 nan 0.000 0.433 139 S N -1.320 114.371 115.700 -0.015 0.000 2.575 139 S HA 0.546 5.013 4.470 -0.005 0.000 0.237 139 S C 0.944 175.521 174.600 -0.038 0.000 0.975 139 S CA 0.079 58.266 58.200 -0.022 0.000 0.960 139 S CB 0.241 63.433 63.200 -0.014 0.000 0.822 139 S HN 0.465 nan 8.310 nan 0.000 0.472 140 G N 1.919 110.695 108.800 -0.040 0.000 2.481 140 G HA2 -0.219 3.738 3.960 -0.005 0.000 0.230 140 G HA3 -0.219 3.738 3.960 -0.005 0.000 0.230 140 G C 0.138 175.005 174.900 -0.055 0.000 1.210 140 G CA -0.210 44.851 45.100 -0.064 0.000 0.936 140 G HN 0.479 nan 8.290 nan 0.000 0.583 141 L N 1.856 123.015 121.223 -0.108 0.000 2.529 141 L HA 0.439 4.776 4.340 -0.005 0.000 0.223 141 L C 2.133 179.034 176.870 0.052 0.000 1.113 141 L CA 0.952 55.769 54.840 -0.038 0.000 0.861 141 L CB -0.132 41.868 42.059 -0.099 0.000 1.012 141 L HN 2.193 nan 8.230 nan 0.000 0.461 142 G N 1.172 109.958 108.800 -0.023 0.000 2.182 142 G HA2 -0.304 3.654 3.960 -0.005 0.000 0.248 142 G HA3 -0.304 3.654 3.960 -0.005 0.000 0.248 142 G C -0.091 174.922 174.900 0.188 0.000 1.042 142 G CA 0.392 45.531 45.100 0.064 0.000 0.775 142 G HN 0.393 nan 8.290 nan 0.000 0.501 143 F N -1.848 118.103 119.950 0.002 0.000 2.686 143 F HA 0.865 5.388 4.527 -0.006 0.000 0.311 143 F C -0.276 175.529 175.800 0.008 0.000 1.128 143 F CA -1.209 56.794 58.000 0.005 0.000 0.946 143 F CB 0.898 39.898 39.000 0.001 0.000 1.336 143 F HN 0.106 nan 8.300 nan 0.000 0.457 144 S N 1.487 117.320 115.700 0.221 0.000 2.578 144 S HA 0.835 5.302 4.470 -0.005 0.000 0.301 144 S C -0.643 174.097 174.600 0.234 0.000 1.091 144 S CA -0.711 57.564 58.200 0.125 0.000 1.032 144 S CB 1.644 64.902 63.200 0.097 0.000 1.064 144 S HN 0.762 nan 8.310 nan 0.000 0.508 145 I N -0.611 120.064 120.570 0.174 0.000 2.646 145 I HA 0.999 5.166 4.170 -0.005 0.000 0.299 145 I C -0.250 176.011 176.117 0.239 0.000 1.036 145 I CA -1.058 60.359 61.300 0.195 0.000 1.074 145 I CB 1.754 39.846 38.000 0.153 0.000 1.258 145 I HN 0.657 nan 8.210 nan 0.000 0.430 146 A N 3.130 126.062 122.820 0.186 0.000 2.464 146 A HA 1.052 5.369 4.320 -0.005 0.000 0.268 146 A C 0.254 177.987 177.584 0.249 0.000 1.244 146 A CA -0.492 51.670 52.037 0.208 0.000 0.871 146 A CB 0.540 19.611 19.000 0.118 0.000 1.400 146 A HN 2.091 nan 8.150 nan 0.000 0.455 147 G N -2.271 106.681 108.800 0.253 0.000 2.685 147 G HA2 0.591 4.549 3.960 -0.005 0.000 0.387 147 G HA3 0.591 4.549 3.960 -0.005 0.000 0.387 147 G C 0.825 175.899 174.900 0.291 0.000 1.324 147 G CA 0.367 45.642 45.100 0.293 0.000 0.878 147 G HN 3.082 nan 8.290 nan 0.000 0.527 148 G N -2.211 106.714 108.800 0.208 0.000 2.484 148 G HA2 0.313 4.271 3.960 -0.005 0.000 0.685 148 G HA3 0.313 4.271 3.960 -0.005 0.000 0.685 148 G C 0.779 175.750 174.900 0.119 0.000 1.294 148 G CA 0.066 45.259 45.100 0.154 0.000 0.879 148 G HN 1.549 nan 8.290 nan 0.000 0.646 149 I N 0.224 120.846 120.570 0.086 0.000 2.185 149 I HA -0.194 3.973 4.170 -0.005 0.000 0.246 149 I C 2.256 178.411 176.117 0.063 0.000 1.088 149 I CA 2.295 63.635 61.300 0.067 0.000 1.347 149 I CB -0.072 37.957 38.000 0.049 0.000 1.041 149 I HN 0.693 nan 8.210 nan 0.000 0.415 150 D N -1.220 119.221 120.400 0.067 0.000 2.368 150 D HA -0.016 4.621 4.640 -0.005 0.000 0.218 150 D C 0.323 176.649 176.300 0.044 0.000 1.112 150 D CA 0.130 54.161 54.000 0.051 0.000 0.834 150 D CB -0.323 40.506 40.800 0.049 0.000 0.953 150 D HN 0.249 nan 8.370 nan 0.000 0.505 151 N N 0.663 119.400 118.700 0.062 0.000 2.609 151 N HA 0.124 4.861 4.740 -0.005 0.000 0.251 151 N C -2.964 172.600 175.510 0.090 0.000 1.526 151 N CA -0.900 52.177 53.050 0.045 0.000 0.931 151 N CB 0.862 39.351 38.487 0.004 0.000 1.460 151 N HN -0.149 nan 8.380 nan 0.000 0.526 152 P HA 0.057 nan 4.420 nan 0.000 0.267 152 P C 0.437 177.811 177.300 0.123 0.000 1.205 152 P CA 0.105 63.276 63.100 0.119 0.000 0.765 152 P CB 1.317 33.064 31.700 0.078 0.000 0.828 153 H N 3.150 122.234 119.070 0.024 0.000 2.357 153 H HA -0.008 4.546 4.556 -0.004 0.000 0.301 153 H C 0.688 175.925 175.328 -0.153 0.000 1.082 153 H CA 1.542 57.529 56.048 -0.100 0.000 1.342 153 H CB 0.045 29.638 29.762 -0.282 0.000 1.389 153 H HN 0.251 nan 8.280 nan 0.000 0.511 154 V N -3.579 116.267 119.914 -0.113 0.000 3.130 154 V HA 0.516 4.633 4.120 -0.005 0.000 0.310 154 V C -2.719 173.357 176.094 -0.029 0.000 1.158 154 V CA -2.738 59.481 62.300 -0.135 0.000 1.029 154 V CB 1.928 33.640 31.823 -0.185 0.000 1.057 154 V HN -0.085 nan 8.190 nan 0.000 0.436 155 P HA 0.210 nan 4.420 nan 0.000 0.262 155 P C -0.439 176.878 177.300 0.029 0.000 1.182 155 P CA 0.829 63.930 63.100 0.002 0.000 0.761 155 P CB 0.007 31.703 31.700 -0.006 0.000 0.795 156 D N -0.543 119.882 120.400 0.041 0.000 3.012 156 D HA -0.186 4.451 4.640 -0.005 0.000 0.222 156 D C -0.192 176.155 176.300 0.079 0.000 1.167 156 D CA 1.303 55.335 54.000 0.053 0.000 0.854 156 D CB -1.187 39.639 40.800 0.044 0.000 1.107 156 D HN 0.434 nan 8.370 nan 0.000 0.421 157 D N -0.023 120.439 120.400 0.105 0.000 2.425 157 D HA 0.219 4.856 4.640 -0.005 0.000 0.240 157 D C -1.765 174.647 176.300 0.187 0.000 1.080 157 D CA -1.705 52.393 54.000 0.163 0.000 0.836 157 D CB 1.776 42.713 40.800 0.228 0.000 1.125 157 D HN -0.090 nan 8.370 nan 0.000 0.525 158 P HA 0.177 nan 4.420 nan 0.000 0.255 158 P C 0.728 178.104 177.300 0.127 0.000 1.248 158 P CA -0.172 63.003 63.100 0.125 0.000 0.807 158 P CB 0.315 32.059 31.700 0.074 0.000 1.150 159 G N 1.097 109.991 108.800 0.156 0.000 2.614 159 G HA2 0.278 4.235 3.960 -0.005 0.000 0.239 159 G HA3 0.278 4.235 3.960 -0.005 0.000 0.239 159 G C -0.084 174.762 174.900 -0.088 0.000 1.240 159 G CA -0.328 44.720 45.100 -0.086 0.000 0.842 159 G HN -0.015 nan 8.290 nan 0.000 0.584 160 I N 0.799 121.189 120.570 -0.300 0.000 2.342 160 I HA 0.376 4.543 4.170 -0.005 0.000 0.291 160 I C -0.565 175.306 176.117 -0.409 0.000 1.010 160 I CA -0.426 60.771 61.300 -0.171 0.000 1.308 160 I CB 0.524 38.452 38.000 -0.119 0.000 1.400 160 I HN 0.183 nan 8.210 nan 0.000 0.488 161 F N 5.579 125.438 119.950 -0.152 0.000 2.546 161 F HA 0.513 5.039 4.527 -0.003 0.000 0.320 161 F C 0.505 176.200 175.800 -0.175 0.000 1.076 161 F CA -0.797 57.062 58.000 -0.236 0.000 0.928 161 F CB 1.666 40.350 39.000 -0.527 0.000 1.189 161 F HN 0.180 nan 8.300 nan 0.000 0.465 162 I N 1.856 122.461 120.570 0.059 0.000 2.471 162 I HA 0.086 4.253 4.170 -0.005 0.000 0.286 162 I C 1.007 177.168 176.117 0.073 0.000 1.079 162 I CA 0.255 61.589 61.300 0.058 0.000 1.398 162 I CB 1.063 39.029 38.000 -0.056 0.000 1.403 162 I HN 0.829 nan 8.210 nan 0.000 0.530 163 T N 1.785 116.401 114.554 0.104 0.000 2.990 163 T HA 0.200 4.547 4.350 -0.005 0.000 0.250 163 T C 0.405 175.164 174.700 0.099 0.000 1.041 163 T CA -0.129 62.032 62.100 0.102 0.000 1.010 163 T CB 0.379 69.312 68.868 0.109 0.000 1.003 163 T HN 0.556 nan 8.240 nan 0.000 0.499 164 K N 0.311 120.781 120.400 0.116 0.000 2.557 164 K HA 0.609 4.926 4.320 -0.005 0.000 0.261 164 K C -2.200 174.480 176.600 0.133 0.000 0.932 164 K CA -0.868 55.481 56.287 0.103 0.000 0.829 164 K CB 2.066 34.620 32.500 0.090 0.000 1.358 164 K HN 0.168 nan 8.250 nan 0.000 0.430 165 I N 4.978 125.607 120.570 0.099 0.000 2.410 165 I HA 0.308 4.475 4.170 -0.005 0.000 0.286 165 I C -0.327 175.840 176.117 0.082 0.000 1.009 165 I CA -1.047 60.317 61.300 0.107 0.000 1.111 165 I CB 1.496 39.532 38.000 0.060 0.000 1.262 165 I HN 0.442 nan 8.210 nan 0.000 0.443 166 I N 8.100 128.725 120.570 0.090 0.000 2.416 166 I HA 0.236 4.403 4.170 -0.005 0.000 0.288 166 I C -2.014 174.132 176.117 0.048 0.000 1.051 166 I CA -2.720 58.615 61.300 0.059 0.000 1.375 166 I CB -0.000 38.030 38.000 0.051 0.000 1.407 166 I HN 0.202 nan 8.210 nan 0.000 0.516 167 P HA 0.149 nan 4.420 nan 0.000 0.264 167 P C 0.935 178.250 177.300 0.026 0.000 1.193 167 P CA 0.518 63.635 63.100 0.028 0.000 0.763 167 P CB 0.545 32.258 31.700 0.022 0.000 0.810 168 G N 1.825 110.639 108.800 0.025 0.000 2.205 168 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.261 168 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.261 168 G C 0.635 175.550 174.900 0.025 0.000 0.980 168 G CA 0.003 45.116 45.100 0.022 0.000 0.632 168 G HN 0.906 nan 8.290 nan 0.000 0.533 169 G N -0.944 107.877 108.800 0.035 0.000 2.580 169 G HA2 0.669 4.626 3.960 -0.005 0.000 0.278 169 G HA3 0.669 4.626 3.960 -0.005 0.000 0.278 169 G C 1.307 176.239 174.900 0.053 0.000 1.212 169 G CA 0.857 45.983 45.100 0.043 0.000 0.939 169 G HN 1.222 nan 8.290 nan 0.000 0.513 170 A N 0.182 123.039 122.820 0.062 0.000 1.877 170 A HA 0.107 4.425 4.320 -0.005 0.000 0.216 170 A C 2.774 180.404 177.584 0.077 0.000 1.186 170 A CA 2.681 54.757 52.037 0.065 0.000 0.620 170 A CB -0.982 18.059 19.000 0.069 0.000 0.822 170 A HN 1.323 nan 8.150 nan 0.000 0.443 171 A N -0.143 122.752 122.820 0.126 0.000 1.883 171 A HA 0.099 4.416 4.320 -0.005 0.000 0.217 171 A C 2.543 180.152 177.584 0.042 0.000 1.186 171 A CA 2.424 54.519 52.037 0.096 0.000 0.624 171 A CB -1.136 17.963 19.000 0.165 0.000 0.822 171 A HN 1.124 nan 8.150 nan 0.000 0.444 172 A N -0.666 122.186 122.820 0.054 0.000 1.877 172 A HA -0.129 4.188 4.320 -0.005 0.000 0.216 172 A C 2.272 179.870 177.584 0.023 0.000 1.186 172 A CA 1.885 53.942 52.037 0.033 0.000 0.620 172 A CB -0.540 18.483 19.000 0.038 0.000 0.822 172 A HN 0.534 nan 8.150 nan 0.000 0.443 173 M N -1.021 118.596 119.600 0.027 0.000 2.319 173 M HA -0.113 4.364 4.480 -0.005 0.000 0.265 173 M C 1.804 178.113 176.300 0.015 0.000 1.068 173 M CA 1.788 57.100 55.300 0.020 0.000 1.118 173 M CB -0.418 32.194 32.600 0.021 0.000 1.395 173 M HN 0.610 nan 8.290 nan 0.000 0.435 174 D N -0.407 120.002 120.400 0.016 0.000 2.149 174 D HA -0.068 4.569 4.640 -0.005 0.000 0.201 174 D C 1.549 177.850 176.300 0.000 0.000 0.972 174 D CA 1.885 55.890 54.000 0.008 0.000 0.835 174 D CB 0.118 40.923 40.800 0.009 0.000 0.966 174 D HN 0.420 nan 8.370 nan 0.000 0.476 175 G N -0.135 108.663 108.800 -0.003 0.000 2.225 175 G HA2 -0.377 3.580 3.960 -0.005 0.000 0.254 175 G HA3 -0.377 3.580 3.960 -0.005 0.000 0.254 175 G C 1.401 176.291 174.900 -0.017 0.000 0.988 175 G CA 0.468 45.564 45.100 -0.006 0.000 0.625 175 G HN 0.382 nan 8.290 nan 0.000 0.527 176 R N -0.873 119.611 120.500 -0.026 0.000 2.112 176 R HA 0.327 4.664 4.340 -0.005 0.000 0.216 176 R C 1.214 177.479 176.300 -0.058 0.000 1.080 176 R CA 0.322 56.401 56.100 -0.035 0.000 0.996 176 R CB -0.022 30.259 30.300 -0.032 0.000 0.902 176 R HN 0.360 nan 8.270 nan 0.000 0.449 177 L N 0.910 122.079 121.223 -0.089 0.000 2.456 177 L HA 0.245 4.582 4.340 -0.005 0.000 0.272 177 L C 0.171 176.982 176.870 -0.099 0.000 1.189 177 L CA 0.613 55.368 54.840 -0.141 0.000 0.846 177 L CB 1.132 43.039 42.059 -0.253 0.000 1.111 177 L HN 0.106 nan 8.230 nan 0.000 0.475 178 G N 3.349 112.094 108.800 -0.092 0.000 2.605 178 G HA2 0.550 4.507 3.960 -0.005 0.000 0.296 178 G HA3 0.550 4.507 3.960 -0.005 0.000 0.296 178 G C -1.333 173.546 174.900 -0.035 0.000 1.304 178 G CA -0.735 44.337 45.100 -0.047 0.000 0.941 178 G HN 0.504 nan 8.290 nan 0.000 0.475 179 V N 2.002 121.917 119.914 0.001 0.000 2.655 179 V HA 0.076 4.193 4.120 -0.005 0.000 0.300 179 V C 0.886 177.017 176.094 0.061 0.000 1.044 179 V CA 0.249 62.568 62.300 0.032 0.000 1.095 179 V CB 0.977 32.827 31.823 0.045 0.000 0.952 179 V HN 0.948 nan 8.190 nan 0.000 0.485 180 N N 1.371 120.134 118.700 0.104 0.000 2.828 180 N HA -0.151 4.586 4.740 -0.005 0.000 0.248 180 N C 0.077 175.722 175.510 0.226 0.000 1.044 180 N CA 1.003 54.172 53.050 0.197 0.000 0.851 180 N CB -0.937 37.650 38.487 0.166 0.000 1.136 180 N HN 0.795 nan 8.380 nan 0.000 0.572 181 D N 0.374 120.823 120.400 0.081 0.000 2.423 181 D HA 0.074 4.711 4.640 -0.005 0.000 0.238 181 D C 0.550 176.805 176.300 -0.075 0.000 1.142 181 D CA 0.191 54.184 54.000 -0.011 0.000 0.884 181 D CB 0.836 41.575 40.800 -0.102 0.000 1.199 181 D HN 0.275 nan 8.370 nan 0.000 0.438 182 C N 3.244 122.397 119.300 -0.246 0.000 2.273 182 C HA 0.430 4.887 4.460 -0.005 0.000 0.328 182 C C -0.241 174.511 174.990 -0.396 0.000 1.275 182 C CA -0.578 58.087 59.018 -0.588 0.000 1.704 182 C CB -0.335 26.922 27.740 -0.805 0.000 2.326 182 C HN 0.282 nan 8.230 nan 0.000 0.517 183 V N 8.859 128.565 119.914 -0.347 0.000 2.432 183 V HA 0.195 4.312 4.120 -0.005 0.000 0.271 183 V C 0.755 176.733 176.094 -0.194 0.000 1.046 183 V CA 0.219 62.393 62.300 -0.210 0.000 0.945 183 V CB 1.236 32.982 31.823 -0.127 0.000 0.992 183 V HN 0.931 nan 8.190 nan 0.000 0.471 184 L N 3.852 124.993 121.223 -0.137 0.000 2.470 184 L HA 0.390 4.727 4.340 -0.005 0.000 0.219 184 L C 1.060 177.894 176.870 -0.059 0.000 1.071 184 L CA 0.447 55.227 54.840 -0.099 0.000 0.850 184 L CB 0.228 42.256 42.059 -0.053 0.000 1.040 184 L HN 0.544 nan 8.230 nan 0.000 0.475 185 R N -0.111 120.362 120.500 -0.045 0.000 2.604 185 R HA 0.549 4.886 4.340 -0.005 0.000 0.270 185 R C -1.895 174.394 176.300 -0.019 0.000 1.052 185 R CA -0.404 55.679 56.100 -0.028 0.000 0.902 185 R CB 2.671 32.959 30.300 -0.020 0.000 1.233 185 R HN -0.261 nan 8.270 nan 0.000 0.455 186 V N 5.701 125.608 119.914 -0.013 0.000 2.380 186 V HA 0.299 4.416 4.120 -0.005 0.000 0.286 186 V C 0.091 176.183 176.094 -0.003 0.000 1.015 186 V CA -0.721 61.579 62.300 -0.000 0.000 0.834 186 V CB 1.058 32.883 31.823 0.003 0.000 1.009 186 V HN 1.006 nan 8.190 nan 0.000 0.428 187 N N 3.748 122.449 118.700 0.000 0.000 1.347 187 N HA -0.252 4.485 4.740 -0.005 0.000 0.141 187 N C 0.989 176.494 175.510 -0.007 0.000 0.677 187 N CA 2.007 55.055 53.050 -0.003 0.000 1.016 187 N CB -0.408 38.078 38.487 -0.002 0.000 1.268 187 N HN 0.721 nan 8.380 nan 0.000 0.487 188 E N 0.852 121.047 120.200 -0.009 0.000 2.465 188 E HA 0.219 4.566 4.350 -0.005 0.000 0.191 188 E C -0.388 176.204 176.600 -0.013 0.000 1.053 188 E CA 0.117 56.510 56.400 -0.011 0.000 0.869 188 E CB 0.175 29.869 29.700 -0.010 0.000 0.977 188 E HN 0.255 nan 8.360 nan 0.000 0.483 189 V N 2.325 122.230 119.914 -0.014 0.000 2.350 189 V HA 0.081 4.198 4.120 -0.005 0.000 0.276 189 V C 0.028 176.110 176.094 -0.021 0.000 1.028 189 V CA -1.023 61.267 62.300 -0.017 0.000 0.860 189 V CB 1.433 33.245 31.823 -0.018 0.000 0.990 189 V HN -0.046 nan 8.190 nan 0.000 0.453 190 D N 4.247 124.635 120.400 -0.021 0.000 2.382 190 D HA 0.107 4.744 4.640 -0.005 0.000 0.259 190 D C 0.635 176.918 176.300 -0.029 0.000 1.224 190 D CA 0.078 54.063 54.000 -0.025 0.000 0.894 190 D CB 1.504 42.292 40.800 -0.021 0.000 1.127 190 D HN 0.437 nan 8.370 nan 0.000 0.487 191 V N 1.609 121.499 119.914 -0.040 0.000 3.085 191 V HA 0.143 4.260 4.120 -0.005 0.000 0.345 191 V C 1.510 177.567 176.094 -0.061 0.000 1.397 191 V CA 0.386 62.657 62.300 -0.048 0.000 1.165 191 V CB -0.346 31.444 31.823 -0.055 0.000 1.153 191 V HN 0.470 nan 8.190 nan 0.000 0.495 192 S N 0.307 115.974 115.700 -0.055 0.000 2.399 192 S HA -0.059 4.408 4.470 -0.005 0.000 0.231 192 S C 0.868 175.444 174.600 -0.040 0.000 1.022 192 S CA 1.405 59.567 58.200 -0.063 0.000 0.983 192 S CB -0.183 62.989 63.200 -0.047 0.000 0.803 192 S HN 0.820 nan 8.310 nan 0.000 0.480 193 E N 0.371 120.559 120.200 -0.020 0.000 2.759 193 E HA 0.440 4.787 4.350 -0.005 0.000 0.318 193 E C -1.171 175.431 176.600 0.004 0.000 1.093 193 E CA -0.540 55.860 56.400 -0.000 0.000 0.762 193 E CB 1.534 31.239 29.700 0.008 0.000 1.543 193 E HN 0.386 nan 8.360 nan 0.000 0.381 194 V N 0.212 120.130 119.914 0.007 0.000 3.130 194 V HA 0.693 4.810 4.120 -0.005 0.000 0.310 194 V C 0.358 176.468 176.094 0.028 0.000 1.158 194 V CA -0.950 61.355 62.300 0.008 0.000 1.029 194 V CB 1.253 33.070 31.823 -0.009 0.000 1.057 194 V HN 0.247 nan 8.190 nan 0.000 0.436 195 V N -0.492 119.442 119.914 0.033 0.000 2.963 195 V HA 0.237 4.354 4.120 -0.005 0.000 0.306 195 V C 1.525 177.663 176.094 0.074 0.000 1.077 195 V CA 0.937 63.274 62.300 0.061 0.000 1.124 195 V CB -0.089 31.766 31.823 0.053 0.000 0.987 195 V HN 1.163 nan 8.190 nan 0.000 0.487 196 H N 3.250 122.331 119.070 0.019 0.000 2.319 196 H HA -0.181 4.373 4.556 -0.003 0.000 0.297 196 H C 2.268 177.601 175.328 0.008 0.000 1.097 196 H CA 2.902 58.961 56.048 0.018 0.000 1.285 196 H CB -0.173 29.604 29.762 0.024 0.000 1.368 196 H HN 1.023 nan 8.280 nan 0.000 0.495 197 S N -0.425 115.316 115.700 0.067 0.000 2.399 197 S HA -0.204 4.263 4.470 -0.005 0.000 0.231 197 S C 2.241 176.813 174.600 -0.047 0.000 1.022 197 S CA 1.243 59.447 58.200 0.007 0.000 0.983 197 S CB -0.241 62.986 63.200 0.046 0.000 0.803 197 S HN 0.360 nan 8.310 nan 0.000 0.480 198 R N 2.358 122.837 120.500 -0.036 0.000 2.092 198 R HA 0.255 4.592 4.340 -0.005 0.000 0.231 198 R C 2.306 178.565 176.300 -0.069 0.000 1.119 198 R CA 1.526 57.602 56.100 -0.040 0.000 0.970 198 R CB -1.393 28.895 30.300 -0.020 0.000 0.864 198 R HN 0.461 nan 8.270 nan 0.000 0.440 199 A N -0.195 122.561 122.820 -0.107 0.000 1.873 199 A HA -0.070 4.247 4.320 -0.005 0.000 0.215 199 A C 2.323 179.817 177.584 -0.150 0.000 1.186 199 A CA 1.673 53.632 52.037 -0.129 0.000 0.616 199 A CB -0.784 18.120 19.000 -0.159 0.000 0.823 199 A HN 0.158 nan 8.150 nan 0.000 0.442 200 V N 0.260 120.043 119.914 -0.219 0.000 2.332 200 V HA -0.310 3.807 4.120 -0.005 0.000 0.248 200 V C 2.566 178.596 176.094 -0.107 0.000 1.055 200 V CA 2.453 64.646 62.300 -0.179 0.000 1.038 200 V CB -0.743 30.975 31.823 -0.175 0.000 0.651 200 V HN 0.799 nan 8.190 nan 0.000 0.450 201 E N 0.260 120.410 120.200 -0.082 0.000 2.058 201 E HA -0.258 4.089 4.350 -0.005 0.000 0.194 201 E C 2.262 178.832 176.600 -0.051 0.000 0.997 201 E CA 1.519 57.886 56.400 -0.054 0.000 0.801 201 E CB -0.277 29.399 29.700 -0.040 0.000 0.746 201 E HN 0.546 nan 8.360 nan 0.000 0.450 202 A N 1.080 123.869 122.820 -0.051 0.000 1.892 202 A HA -0.198 4.119 4.320 -0.005 0.000 0.218 202 A C 2.247 179.808 177.584 -0.038 0.000 1.188 202 A CA 1.554 53.568 52.037 -0.039 0.000 0.631 202 A CB -0.766 18.212 19.000 -0.036 0.000 0.822 202 A HN 0.343 nan 8.150 nan 0.000 0.447 203 L N -0.599 120.592 121.223 -0.053 0.000 2.056 203 L HA -0.161 4.176 4.340 -0.005 0.000 0.207 203 L C 2.810 179.639 176.870 -0.068 0.000 1.078 203 L CA 1.664 56.470 54.840 -0.057 0.000 0.749 203 L CB -0.437 41.564 42.059 -0.096 0.000 0.901 203 L HN 0.446 nan 8.230 nan 0.000 0.433 204 K N 0.179 120.536 120.400 -0.073 0.000 2.097 204 K HA -0.141 4.176 4.320 -0.005 0.000 0.206 204 K C 1.626 178.201 176.600 -0.042 0.000 1.049 204 K CA 1.750 58.001 56.287 -0.061 0.000 0.933 204 K CB -0.237 32.229 32.500 -0.056 0.000 0.717 204 K HN 0.482 nan 8.250 nan 0.000 0.442 205 E N -1.302 118.877 120.200 -0.035 0.000 2.501 205 E HA 0.426 4.773 4.350 -0.005 0.000 0.201 205 E C 1.522 178.111 176.600 -0.019 0.000 1.016 205 E CA 0.365 56.750 56.400 -0.025 0.000 0.920 205 E CB 0.540 30.227 29.700 -0.023 0.000 1.023 205 E HN 0.669 nan 8.360 nan 0.000 0.474 206 A N 0.744 123.553 122.820 -0.019 0.000 2.209 206 A HA 0.498 4.815 4.320 -0.005 0.000 0.212 206 A C 1.560 179.139 177.584 -0.007 0.000 1.158 206 A CA 0.879 52.909 52.037 -0.011 0.000 0.742 206 A CB -0.583 18.414 19.000 -0.005 0.000 0.790 206 A HN 0.691 nan 8.150 nan 0.000 0.472 207 G N -0.773 108.021 108.800 -0.010 0.000 2.660 207 G HA2 -0.160 3.797 3.960 -0.005 0.000 0.215 207 G HA3 -0.160 3.797 3.960 -0.005 0.000 0.215 207 G C -1.361 173.537 174.900 -0.004 0.000 1.345 207 G CA -0.128 44.967 45.100 -0.007 0.000 0.877 207 G HN 0.191 nan 8.290 nan 0.000 0.549 208 P HA 0.178 nan 4.420 nan 0.000 0.229 208 P C 0.436 177.740 177.300 0.006 0.000 1.160 208 P CA 1.195 64.295 63.100 0.000 0.000 0.777 208 P CB 0.263 31.963 31.700 -0.000 0.000 0.814 209 V N 1.148 121.066 119.914 0.007 0.000 2.447 209 V HA 0.223 4.340 4.120 -0.005 0.000 0.292 209 V C -0.234 175.868 176.094 0.014 0.000 1.021 209 V CA -0.752 61.555 62.300 0.011 0.000 0.850 209 V CB 2.433 34.261 31.823 0.008 0.000 1.005 209 V HN -0.292 nan 8.190 nan 0.000 0.426 210 V N 5.273 125.201 119.914 0.024 0.000 2.357 210 V HA 0.498 4.615 4.120 -0.005 0.000 0.284 210 V C 0.176 176.288 176.094 0.030 0.000 1.018 210 V CA -0.717 61.601 62.300 0.030 0.000 0.841 210 V CB 1.675 33.528 31.823 0.049 0.000 0.991 210 V HN 0.845 nan 8.190 nan 0.000 0.437 211 R N 5.202 125.713 120.500 0.019 0.000 2.198 211 R HA 0.603 4.940 4.340 -0.005 0.000 0.339 211 R C -1.180 175.126 176.300 0.010 0.000 1.020 211 R CA -0.408 55.699 56.100 0.011 0.000 0.864 211 R CB 0.523 30.826 30.300 0.005 0.000 1.105 211 R HN 0.708 nan 8.270 nan 0.000 0.463 212 L N 4.925 126.150 121.223 0.004 0.000 2.295 212 L HA 0.438 4.775 4.340 -0.005 0.000 0.285 212 L C -0.496 176.363 176.870 -0.019 0.000 1.035 212 L CA -1.160 53.675 54.840 -0.010 0.000 0.806 212 L CB 1.935 43.976 42.059 -0.030 0.000 1.214 212 L HN 0.330 nan 8.230 nan 0.000 0.426 213 V N 4.298 124.202 119.914 -0.017 0.000 2.383 213 V HA 0.425 4.542 4.120 -0.005 0.000 0.275 213 V C 0.149 176.227 176.094 -0.027 0.000 1.036 213 V CA -0.518 61.782 62.300 0.000 0.000 0.889 213 V CB 1.656 33.490 31.823 0.018 0.000 0.985 213 V HN 0.559 nan 8.190 nan 0.000 0.459 214 V N 3.672 123.567 119.914 -0.033 0.000 3.001 214 V HA 0.881 4.998 4.120 -0.005 0.000 0.314 214 V C -0.562 175.446 176.094 -0.145 0.000 1.099 214 V CA -1.065 61.170 62.300 -0.108 0.000 0.989 214 V CB 2.089 33.831 31.823 -0.135 0.000 1.040 214 V HN 1.002 nan 8.190 nan 0.000 0.434 215 R N 2.225 122.555 120.500 -0.285 0.000 2.837 215 R HA 0.931 5.268 4.340 -0.005 0.000 0.271 215 R C -0.699 175.442 176.300 -0.264 0.000 0.993 215 R CA -0.961 54.876 56.100 -0.438 0.000 0.931 215 R CB 2.403 32.143 30.300 -0.934 0.000 1.206 215 R HN 1.069 nan 8.270 nan 0.000 0.474 216 R N 0.171 120.575 120.500 -0.159 0.000 2.844 216 R HA 0.436 4.773 4.340 -0.005 0.000 0.264 216 R C -1.102 175.264 176.300 0.111 0.000 1.077 216 R CA -1.272 54.827 56.100 -0.002 0.000 0.953 216 R CB 0.831 31.124 30.300 -0.011 0.000 1.272 216 R HN 0.564 nan 8.270 nan 0.000 0.447 217 R N 1.397 121.964 120.500 0.111 0.000 2.537 217 R HA -0.005 4.332 4.340 -0.005 0.000 0.280 217 R C -0.911 175.413 176.300 0.041 0.000 1.058 217 R CA 0.065 56.219 56.100 0.090 0.000 1.057 217 R CB 0.822 31.155 30.300 0.056 0.000 0.973 217 R HN 0.663 nan 8.270 nan 0.000 0.438 218 Q N 5.734 125.540 119.800 0.009 0.000 2.331 218 Q HA 0.344 4.681 4.340 -0.005 0.000 0.257 218 Q C -2.289 173.701 176.000 -0.016 0.000 0.957 218 Q CA -1.787 54.016 55.803 0.000 0.000 0.923 218 Q CB 1.444 30.181 28.738 -0.001 0.000 1.212 218 Q HN 0.384 nan 8.270 nan 0.000 0.443 219 P HA 0.127 nan 4.420 nan 0.000 0.267 219 P C -2.479 174.812 177.300 -0.014 0.000 1.200 219 P CA -0.839 62.256 63.100 -0.009 0.000 0.772 219 P CB -0.112 31.587 31.700 -0.002 0.000 0.855 220 P HA 0.093 nan 4.420 nan 0.000 0.266 220 P C -2.045 175.249 177.300 -0.011 0.000 1.195 220 P CA -0.643 62.446 63.100 -0.018 0.000 0.768 220 P CB -0.921 30.768 31.700 -0.018 0.000 0.838 221 P HA 0.114 nan 4.420 nan 0.000 0.272 221 P C 0.872 178.170 177.300 -0.005 0.000 1.240 221 P CA -0.029 63.068 63.100 -0.005 0.000 0.791 221 P CB 0.539 32.236 31.700 -0.004 0.000 0.978 222 E N 0.975 121.174 120.200 -0.002 0.000 2.106 222 E HA -0.112 4.235 4.350 -0.005 0.000 0.192 222 E C 0.901 177.499 176.600 -0.003 0.000 0.984 222 E CA 1.478 57.877 56.400 -0.002 0.000 0.806 222 E CB -0.406 29.293 29.700 -0.001 0.000 0.750 222 E HN 0.822 nan 8.360 nan 0.000 0.458 223 E N -3.157 117.042 120.200 -0.002 0.000 2.423 223 E HA 0.601 4.948 4.350 -0.005 0.000 0.280 223 E C -1.279 175.319 176.600 -0.003 0.000 1.030 223 E CA -0.829 55.570 56.400 -0.003 0.000 0.812 223 E CB 1.740 31.439 29.700 -0.002 0.000 1.313 223 E HN -0.034 nan 8.360 nan 0.000 0.456 224 T N 0.772 115.324 114.554 -0.003 0.000 2.928 224 T HA 0.343 4.690 4.350 -0.005 0.000 0.296 224 T C -0.832 173.866 174.700 -0.002 0.000 1.000 224 T CA -0.825 61.274 62.100 -0.003 0.000 0.989 224 T CB 1.598 70.463 68.868 -0.005 0.000 1.005 224 T HN 0.471 nan 8.240 nan 0.000 0.442 225 S N 2.696 118.395 115.700 -0.001 0.000 2.505 225 S HA 0.541 5.009 4.470 -0.005 0.000 0.276 225 S C 0.369 174.969 174.600 -0.001 0.000 1.274 225 S CA -0.534 57.665 58.200 -0.000 0.000 1.053 225 S CB -0.297 62.903 63.200 0.000 0.000 0.919 225 S HN 0.678 nan 8.310 nan 0.000 0.490 226 V N 0.000 119.913 119.914 -0.001 0.000 2.409 226 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 226 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 226 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556