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 2qmh_1_E DATA FIRST_RESID 135 DATA SEQUENCE ERRSMHGVLV DIYGLGVLIT GDSGVGKSET ALELVQRGHR LIADDRVDVY DATA SEQUENCE QQDEQTIVGA APPILSHLLE IRGLGIIDVM NLFGAGAVRE DTTISLIVHL DATA SEQUENCE ENXXXXXXXX XXXSGEQTQL IFDVPVPKIT VPFKVGRNLA IIIEVAAMNF DATA SEQUENCE RAKSMGYDAT KTFEKNLNHL IEHNE 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 135 E HA 0.000 nan 4.350 nan 0.000 0.291 135 E C 0.000 176.593 176.600 -0.011 0.000 1.382 135 E CA 0.000 56.351 56.400 -0.082 0.000 0.976 135 E CB 0.000 29.647 29.700 -0.088 0.000 0.812 136 R N 2.596 123.145 120.500 0.081 0.000 2.428 136 R HA 0.474 4.811 4.340 -0.005 0.000 0.294 136 R C 0.524 177.002 176.300 0.296 0.000 1.000 136 R CA -0.321 55.912 56.100 0.221 0.000 0.960 136 R CB 1.645 32.030 30.300 0.142 0.000 1.076 136 R HN 0.475 nan 8.270 nan 0.000 0.475 137 R N 0.459 121.194 120.500 0.393 0.000 2.948 137 R HA 0.499 4.836 4.340 -0.005 0.000 0.216 137 R C -1.007 175.354 176.300 0.102 0.000 1.557 137 R CA -0.423 55.794 56.100 0.195 0.000 0.970 137 R CB 1.249 31.547 30.300 -0.002 0.000 2.255 137 R HN 0.528 nan 8.270 nan 0.000 0.527 138 S N -0.121 115.595 115.700 0.027 0.000 2.583 138 S HA 0.352 4.819 4.470 -0.005 0.000 0.294 138 S C -1.360 173.241 174.600 0.003 0.000 1.121 138 S CA -0.769 57.446 58.200 0.025 0.000 0.910 138 S CB 0.969 64.191 63.200 0.038 0.000 1.102 138 S HN 0.513 nan 8.310 nan 0.000 0.451 139 M N 3.120 122.725 119.600 0.009 0.000 2.662 139 M HA 0.487 4.964 4.480 -0.005 0.000 0.310 139 M C -0.935 175.410 176.300 0.075 0.000 1.204 139 M CA -0.711 54.600 55.300 0.020 0.000 0.891 139 M CB 1.992 34.581 32.600 -0.017 0.000 1.732 139 M HN 0.933 nan 8.290 nan 0.000 0.467 140 H N 0.455 119.512 119.070 -0.021 0.000 2.548 140 H HA 0.731 5.283 4.556 -0.005 0.000 0.331 140 H C -0.169 175.152 175.328 -0.012 0.000 1.093 140 H CA 0.961 57.002 56.048 -0.013 0.000 1.367 140 H CB 0.746 30.505 29.762 -0.005 0.000 1.455 140 H HN 0.734 nan 8.280 nan 0.000 0.519 141 G N 1.761 110.363 108.800 -0.329 0.000 2.362 141 G HA2 0.200 4.157 3.960 -0.005 0.000 0.288 141 G HA3 0.200 4.157 3.960 -0.005 0.000 0.288 141 G C -1.941 172.846 174.900 -0.188 0.000 1.305 141 G CA -0.292 44.656 45.100 -0.254 0.000 0.910 141 G HN 0.630 nan 8.290 nan 0.000 0.518 142 V N 1.072 120.901 119.914 -0.140 0.000 2.444 142 V HA 0.595 4.712 4.120 -0.005 0.000 0.294 142 V C 0.056 176.097 176.094 -0.089 0.000 1.022 142 V CA -0.718 61.518 62.300 -0.107 0.000 0.850 142 V CB 1.572 33.333 31.823 -0.104 0.000 0.992 142 V HN 0.745 nan 8.190 nan 0.000 0.426 143 L N 7.152 128.333 121.223 -0.071 0.000 2.262 143 L HA 0.666 5.003 4.340 -0.005 0.000 0.288 143 L C -0.457 176.382 176.870 -0.053 0.000 1.035 143 L CA -0.282 54.520 54.840 -0.064 0.000 0.820 143 L CB 1.450 43.480 42.059 -0.050 0.000 1.204 143 L HN 0.650 nan 8.230 nan 0.000 0.424 144 V N 1.221 121.092 119.914 -0.072 0.000 2.815 144 V HA 0.552 4.669 4.120 -0.005 0.000 0.314 144 V C -0.681 175.366 176.094 -0.077 0.000 1.064 144 V CA -0.934 61.323 62.300 -0.072 0.000 0.952 144 V CB 2.073 33.836 31.823 -0.101 0.000 1.020 144 V HN 0.724 nan 8.190 nan 0.000 0.439 145 D N 3.439 123.804 120.400 -0.058 0.000 2.412 145 D HA 0.388 5.025 4.640 -0.005 0.000 0.224 145 D C -0.700 175.540 176.300 -0.099 0.000 1.093 145 D CA -0.423 53.542 54.000 -0.057 0.000 0.850 145 D CB 0.944 41.734 40.800 -0.017 0.000 1.046 145 D HN 0.435 nan 8.370 nan 0.000 0.507 146 I N 5.314 125.760 120.570 -0.206 0.000 2.330 146 I HA 0.182 4.349 4.170 -0.005 0.000 0.289 146 I C 0.100 176.080 176.117 -0.228 0.000 1.001 146 I CA -0.734 60.267 61.300 -0.498 0.000 1.193 146 I CB -0.154 37.470 38.000 -0.627 0.000 1.345 146 I HN 0.526 nan 8.210 nan 0.000 0.461 147 Y N 5.103 125.415 120.300 0.021 0.000 3.396 147 Y HA -0.267 4.279 4.550 -0.006 0.000 0.214 147 Y C 1.648 177.563 175.900 0.025 0.000 1.203 147 Y CA 0.641 58.768 58.100 0.045 0.000 1.401 147 Y CB -1.669 36.804 38.460 0.022 0.000 1.409 147 Y HN 0.922 nan 8.280 nan 0.000 0.594 148 G N -0.862 108.008 108.800 0.116 0.000 2.199 148 G HA2 -0.329 3.628 3.960 -0.005 0.000 0.254 148 G HA3 -0.329 3.628 3.960 -0.005 0.000 0.254 148 G C -0.021 174.914 174.900 0.059 0.000 0.982 148 G CA 0.031 45.179 45.100 0.081 0.000 0.632 148 G HN 0.453 nan 8.290 nan 0.000 0.529 149 L N 2.028 123.282 121.223 0.052 0.000 2.265 149 L HA 0.598 4.935 4.340 -0.005 0.000 0.288 149 L C 1.108 177.952 176.870 -0.044 0.000 1.058 149 L CA 0.084 54.939 54.840 0.025 0.000 0.809 149 L CB 0.915 43.004 42.059 0.049 0.000 1.179 149 L HN 0.199 nan 8.230 nan 0.000 0.429 150 G N 4.844 113.612 108.800 -0.053 0.000 2.354 150 G HA2 0.396 4.353 3.960 -0.005 0.000 0.266 150 G HA3 0.396 4.353 3.960 -0.005 0.000 0.266 150 G C -0.615 174.208 174.900 -0.128 0.000 1.242 150 G CA -0.206 44.846 45.100 -0.080 0.000 0.923 150 G HN 0.419 nan 8.290 nan 0.000 0.476 151 V N 3.905 123.741 119.914 -0.130 0.000 2.656 151 V HA 0.402 4.519 4.120 -0.005 0.000 0.307 151 V C -0.574 175.445 176.094 -0.125 0.000 1.051 151 V CA -0.920 61.288 62.300 -0.152 0.000 0.893 151 V CB 1.850 33.575 31.823 -0.163 0.000 0.999 151 V HN 0.660 nan 8.190 nan 0.000 0.426 152 L N 6.553 127.704 121.223 -0.119 0.000 2.294 152 L HA 0.589 4.926 4.340 -0.005 0.000 0.283 152 L C -0.451 176.366 176.870 -0.088 0.000 1.015 152 L CA -0.092 54.690 54.840 -0.096 0.000 0.831 152 L CB 1.057 43.065 42.059 -0.084 0.000 1.217 152 L HN 0.445 nan 8.230 nan 0.000 0.420 153 I N 4.654 125.167 120.570 -0.095 0.000 2.312 153 I HA 0.310 4.477 4.170 -0.005 0.000 0.291 153 I C 0.527 176.590 176.117 -0.089 0.000 1.031 153 I CA -0.160 61.082 61.300 -0.096 0.000 1.293 153 I CB 0.669 38.599 38.000 -0.117 0.000 1.403 153 I HN 0.651 nan 8.210 nan 0.000 0.484 154 T N 0.719 115.247 114.554 -0.043 0.000 2.940 154 T HA 0.742 5.089 4.350 -0.005 0.000 0.288 154 T C 0.519 175.150 174.700 -0.115 0.000 1.033 154 T CA -0.394 61.703 62.100 -0.005 0.000 1.033 154 T CB 1.998 70.973 68.868 0.179 0.000 1.079 154 T HN 1.097 nan 8.240 nan 0.000 0.496 155 G N 2.483 111.234 108.800 -0.082 0.000 2.683 155 G HA2 -0.057 3.900 3.960 -0.005 0.000 0.234 155 G HA3 -0.057 3.900 3.960 -0.005 0.000 0.234 155 G C -0.400 174.429 174.900 -0.118 0.000 1.135 155 G CA -0.388 44.617 45.100 -0.160 0.000 0.975 155 G HN 1.324 nan 8.290 nan 0.000 0.511 156 D N 0.870 121.250 120.400 -0.032 0.000 2.668 156 D HA 0.243 4.880 4.640 -0.005 0.000 0.285 156 D C 1.149 177.460 176.300 0.019 0.000 1.492 156 D CA 0.577 54.571 54.000 -0.009 0.000 1.237 156 D CB -0.400 40.415 40.800 0.025 0.000 1.153 156 D HN 1.185 nan 8.370 nan 0.000 0.571 157 S N 1.265 116.989 115.700 0.040 0.000 2.737 157 S HA 0.123 4.590 4.470 -0.005 0.000 0.315 157 S C 1.843 176.490 174.600 0.078 0.000 1.236 157 S CA -0.298 57.970 58.200 0.114 0.000 1.093 157 S CB 0.742 64.156 63.200 0.357 0.000 0.832 157 S HN 0.578 nan 8.310 nan 0.000 0.507 158 G N 3.750 112.574 108.800 0.040 0.000 2.656 158 G HA2 -0.315 3.642 3.960 -0.005 0.000 0.223 158 G HA3 -0.315 3.642 3.960 -0.005 0.000 0.223 158 G C 1.328 176.253 174.900 0.042 0.000 1.130 158 G CA 1.172 46.290 45.100 0.029 0.000 0.758 158 G HN 0.978 nan 8.290 nan 0.000 0.608 159 V N 0.752 120.706 119.914 0.067 0.000 2.314 159 V HA -0.184 3.933 4.120 -0.005 0.000 0.256 159 V C 1.736 177.863 176.094 0.055 0.000 1.090 159 V CA 2.611 64.964 62.300 0.088 0.000 1.105 159 V CB -1.401 30.532 31.823 0.183 0.000 0.785 159 V HN 1.960 nan 8.190 nan 0.000 0.464 160 G N -1.176 107.650 108.800 0.043 0.000 2.730 160 G HA2 -0.087 3.870 3.960 -0.005 0.000 0.644 160 G HA3 -0.087 3.870 3.960 -0.005 0.000 0.644 160 G C -0.032 174.866 174.900 -0.003 0.000 1.168 160 G CA 0.099 45.210 45.100 0.018 0.000 1.240 160 G HN 0.345 nan 8.290 nan 0.000 0.551 161 K N 0.713 121.098 120.400 -0.026 0.000 2.173 161 K HA -0.208 4.109 4.320 -0.005 0.000 0.207 161 K C 2.821 179.388 176.600 -0.055 0.000 1.046 161 K CA 1.902 58.153 56.287 -0.060 0.000 0.929 161 K CB -0.080 32.362 32.500 -0.096 0.000 0.720 161 K HN 0.819 nan 8.250 nan 0.000 0.453 162 S N 0.676 116.353 115.700 -0.038 0.000 2.447 162 S HA -0.108 4.359 4.470 -0.005 0.000 0.233 162 S C 1.757 176.347 174.600 -0.017 0.000 1.006 162 S CA 0.827 59.012 58.200 -0.026 0.000 0.957 162 S CB 0.035 63.229 63.200 -0.010 0.000 0.773 162 S HN 0.275 nan 8.310 nan 0.000 0.507 163 E N 0.312 120.505 120.200 -0.012 0.000 2.170 163 E HA -0.021 4.326 4.350 -0.005 0.000 0.191 163 E C 1.758 178.344 176.600 -0.025 0.000 0.981 163 E CA 1.069 57.466 56.400 -0.005 0.000 0.830 163 E CB -0.102 29.604 29.700 0.008 0.000 0.775 163 E HN 0.545 nan 8.360 nan 0.000 0.470 164 T N 0.485 115.015 114.554 -0.041 0.000 2.812 164 T HA -0.048 4.299 4.350 -0.005 0.000 0.264 164 T C 1.885 176.541 174.700 -0.074 0.000 1.042 164 T CA 0.981 63.042 62.100 -0.065 0.000 1.140 164 T CB -0.069 68.745 68.868 -0.089 0.000 0.870 164 T HN 0.195 nan 8.240 nan 0.000 0.445 165 A N 1.272 124.049 122.820 -0.073 0.000 1.986 165 A HA -0.081 4.236 4.320 -0.005 0.000 0.220 165 A C 2.167 179.693 177.584 -0.097 0.000 1.171 165 A CA 1.322 53.311 52.037 -0.079 0.000 0.640 165 A CB -0.740 18.220 19.000 -0.066 0.000 0.811 165 A HN 0.422 nan 8.150 nan 0.000 0.451 166 L N 0.021 121.198 121.223 -0.076 0.000 1.988 166 L HA -0.126 4.211 4.340 -0.005 0.000 0.207 166 L C 2.167 178.962 176.870 -0.126 0.000 1.071 166 L CA 2.502 57.287 54.840 -0.092 0.000 0.744 166 L CB -0.980 41.069 42.059 -0.017 0.000 0.893 166 L HN 0.526 nan 8.230 nan 0.000 0.433 167 E N -0.507 119.648 120.200 -0.075 0.000 2.114 167 E HA -0.287 4.060 4.350 -0.005 0.000 0.199 167 E C 2.210 178.755 176.600 -0.091 0.000 1.008 167 E CA 1.963 58.324 56.400 -0.065 0.000 0.810 167 E CB -0.374 29.300 29.700 -0.044 0.000 0.739 167 E HN 0.506 nan 8.360 nan 0.000 0.456 168 L N 0.311 121.483 121.223 -0.085 0.000 2.093 168 L HA -0.142 4.195 4.340 -0.005 0.000 0.208 168 L C 2.664 179.448 176.870 -0.143 0.000 1.085 168 L CA 0.860 55.684 54.840 -0.026 0.000 0.755 168 L CB -0.550 41.505 42.059 -0.006 0.000 0.904 168 L HN 0.184 nan 8.230 nan 0.000 0.435 169 V N -3.053 116.698 119.914 -0.273 0.000 2.453 169 V HA -0.190 3.927 4.120 -0.005 0.000 0.247 169 V C 2.276 178.057 176.094 -0.521 0.000 1.048 169 V CA 1.192 63.222 62.300 -0.450 0.000 1.049 169 V CB -0.537 30.899 31.823 -0.645 0.000 0.672 169 V HN 0.401 nan 8.190 nan 0.000 0.457 170 Q N 0.803 120.332 119.800 -0.451 0.000 2.291 170 Q HA -0.036 4.301 4.340 -0.005 0.000 0.205 170 Q C 2.013 177.922 176.000 -0.151 0.000 0.970 170 Q CA 1.247 56.929 55.803 -0.202 0.000 0.876 170 Q CB -0.157 28.576 28.738 -0.009 0.000 0.935 170 Q HN 0.709 nan 8.270 nan 0.000 0.455 171 R N -0.891 119.480 120.500 -0.215 0.000 2.449 171 R HA 0.168 4.505 4.340 -0.005 0.000 0.262 171 R C 0.946 176.941 176.300 -0.508 0.000 1.006 171 R CA 0.497 56.441 56.100 -0.260 0.000 1.104 171 R CB 0.248 30.434 30.300 -0.190 0.000 1.206 171 R HN 0.266 nan 8.270 nan 0.000 0.538 172 G N 0.211 108.756 108.800 -0.424 0.000 2.175 172 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.244 172 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.244 172 G C 0.118 174.722 174.900 -0.495 0.000 0.982 172 G CA -0.243 44.602 45.100 -0.425 0.000 0.641 172 G HN 0.396 nan 8.290 nan 0.000 0.527 173 H N -0.199 118.757 119.070 -0.190 0.000 2.497 173 H HA 0.734 5.287 4.556 -0.004 0.000 0.348 173 H C 0.541 175.772 175.328 -0.161 0.000 1.335 173 H CA -0.239 55.688 56.048 -0.201 0.000 1.395 173 H CB 0.676 30.285 29.762 -0.255 0.000 1.658 173 H HN 0.198 nan 8.280 nan 0.000 0.613 174 R N 0.347 120.855 120.500 0.014 0.000 2.514 174 R HA 0.285 4.622 4.340 -0.005 0.000 0.301 174 R C -0.825 175.462 176.300 -0.021 0.000 0.962 174 R CA -0.883 55.201 56.100 -0.027 0.000 0.882 174 R CB 1.198 31.488 30.300 -0.016 0.000 1.143 174 R HN 0.290 nan 8.270 nan 0.000 0.452 175 L N 4.137 125.353 121.223 -0.011 0.000 2.265 175 L HA 0.311 4.648 4.340 -0.005 0.000 0.288 175 L C -0.039 176.911 176.870 0.134 0.000 1.058 175 L CA 0.345 55.209 54.840 0.039 0.000 0.809 175 L CB 0.850 42.936 42.059 0.046 0.000 1.179 175 L HN 0.754 nan 8.230 nan 0.000 0.429 176 I N 4.558 125.182 120.570 0.090 0.000 2.628 176 I HA 0.389 4.556 4.170 -0.005 0.000 0.255 176 I C 0.611 176.738 176.117 0.016 0.000 1.119 176 I CA 0.994 62.369 61.300 0.124 0.000 1.448 176 I CB -0.199 37.836 38.000 0.057 0.000 1.133 176 I HN 0.733 nan 8.210 nan 0.000 0.438 177 A N -0.039 122.769 122.820 -0.020 0.000 2.530 177 A HA 0.478 4.795 4.320 -0.005 0.000 0.297 177 A C -1.483 176.070 177.584 -0.052 0.000 1.059 177 A CA -0.705 51.290 52.037 -0.069 0.000 0.782 177 A CB 0.668 19.626 19.000 -0.070 0.000 1.301 177 A HN 0.056 nan 8.150 nan 0.000 0.394 178 D N 1.533 121.904 120.400 -0.048 0.000 2.340 178 D HA 0.506 5.143 4.640 -0.005 0.000 0.251 178 D C 0.926 177.194 176.300 -0.052 0.000 1.080 178 D CA 1.196 55.167 54.000 -0.050 0.000 0.971 178 D CB 1.121 41.904 40.800 -0.029 0.000 1.137 178 D HN 0.612 nan 8.370 nan 0.000 0.475 179 D N -0.293 120.058 120.400 -0.083 0.000 4.365 179 D HA -0.260 4.378 4.640 -0.005 0.000 0.211 179 D C -0.292 175.991 176.300 -0.027 0.000 1.059 179 D CA 1.730 55.692 54.000 -0.063 0.000 2.239 179 D CB -0.472 40.349 40.800 0.036 0.000 1.164 179 D HN 0.524 nan 8.370 nan 0.000 0.406 180 R N -0.084 120.436 120.500 0.034 0.000 2.621 180 R HA 0.627 4.964 4.340 -0.005 0.000 0.292 180 R C -1.391 174.917 176.300 0.013 0.000 0.969 180 R CA -0.669 55.471 56.100 0.067 0.000 0.887 180 R CB 1.843 32.195 30.300 0.087 0.000 1.180 180 R HN 0.043 nan 8.270 nan 0.000 0.450 181 V N 3.334 123.255 119.914 0.012 0.000 2.638 181 V HA 0.266 4.384 4.120 -0.005 0.000 0.306 181 V C -0.800 175.305 176.094 0.018 0.000 1.052 181 V CA -1.047 61.252 62.300 -0.002 0.000 0.885 181 V CB 2.015 33.825 31.823 -0.021 0.000 0.999 181 V HN 0.758 nan 8.190 nan 0.000 0.424 182 D N 3.425 123.844 120.400 0.033 0.000 2.277 182 D HA 0.475 5.112 4.640 -0.005 0.000 0.249 182 D C -0.089 176.270 176.300 0.098 0.000 1.134 182 D CA 0.225 54.268 54.000 0.072 0.000 0.863 182 D CB 2.227 43.077 40.800 0.084 0.000 1.143 182 D HN 0.557 nan 8.370 nan 0.000 0.458 183 V N 0.890 120.880 119.914 0.126 0.000 2.914 183 V HA 0.860 4.977 4.120 -0.005 0.000 0.314 183 V C -1.338 174.965 176.094 0.347 0.000 1.084 183 V CA -0.777 61.600 62.300 0.127 0.000 0.963 183 V CB 1.814 33.652 31.823 0.025 0.000 1.025 183 V HN 0.559 nan 8.190 nan 0.000 0.432 184 Y N 0.693 121.144 120.300 0.251 0.000 2.655 184 Y HA 0.748 5.295 4.550 -0.004 0.000 0.336 184 Y C -0.619 175.412 175.900 0.218 0.000 1.154 184 Y CA -1.118 57.168 58.100 0.310 0.000 1.055 184 Y CB 1.531 40.048 38.460 0.096 0.000 1.295 184 Y HN 0.893 nan 8.280 nan 0.000 0.465 185 Q N 0.907 120.814 119.800 0.178 0.000 2.221 185 Q HA 0.343 4.680 4.340 -0.005 0.000 0.242 185 Q C -0.154 175.929 176.000 0.139 0.000 0.940 185 Q CA -0.359 55.484 55.803 0.067 0.000 0.896 185 Q CB 1.631 30.283 28.738 -0.143 0.000 1.226 185 Q HN 0.931 nan 8.270 nan 0.000 0.463 186 Q N 0.726 120.566 119.800 0.067 0.000 2.167 186 Q HA 0.135 4.472 4.340 -0.005 0.000 0.251 186 Q C -1.359 174.673 176.000 0.054 0.000 0.768 186 Q CA 0.378 56.242 55.803 0.101 0.000 0.944 186 Q CB 1.072 29.849 28.738 0.065 0.000 1.179 186 Q HN 0.879 nan 8.270 nan 0.000 0.478 187 D N 0.052 120.472 120.400 0.034 0.000 2.912 187 D HA -0.063 4.574 4.640 -0.005 0.000 0.263 187 D C -0.832 175.485 176.300 0.028 0.000 1.152 187 D CA -0.473 53.542 54.000 0.025 0.000 0.728 187 D CB 0.128 40.943 40.800 0.025 0.000 1.337 187 D HN 0.078 nan 8.370 nan 0.000 0.435 188 E N 1.357 121.572 120.200 0.026 0.000 2.534 188 E HA -0.183 4.164 4.350 -0.005 0.000 0.264 188 E C 0.788 177.408 176.600 0.033 0.000 0.981 188 E CA 1.065 57.484 56.400 0.032 0.000 0.948 188 E CB 0.729 30.444 29.700 0.027 0.000 0.934 188 E HN 0.746 nan 8.360 nan 0.000 0.459 189 Q N 0.260 120.083 119.800 0.038 0.000 2.305 189 Q HA -0.203 4.134 4.340 -0.005 0.000 0.203 189 Q C -1.059 174.963 176.000 0.037 0.000 0.663 189 Q CA 2.058 57.885 55.803 0.039 0.000 1.389 189 Q CB -2.159 26.601 28.738 0.037 0.000 1.566 189 Q HN 0.563 nan 8.270 nan 0.000 0.755 190 T N 1.394 115.967 114.554 0.032 0.000 2.949 190 T HA 0.651 4.998 4.350 -0.005 0.000 0.300 190 T C -0.746 173.955 174.700 0.001 0.000 0.988 190 T CA -0.623 61.487 62.100 0.017 0.000 0.993 190 T CB 1.215 70.092 68.868 0.015 0.000 0.984 190 T HN 0.258 nan 8.240 nan 0.000 0.442 191 I N 3.574 124.131 120.570 -0.022 0.000 2.460 191 I HA 0.552 4.719 4.170 -0.005 0.000 0.298 191 I C 0.189 176.205 176.117 -0.169 0.000 0.989 191 I CA -0.864 60.398 61.300 -0.064 0.000 1.173 191 I CB 1.806 39.793 38.000 -0.022 0.000 1.338 191 I HN 0.320 nan 8.210 nan 0.000 0.456 192 V N 3.603 123.296 119.914 -0.370 0.000 2.881 192 V HA 0.847 4.964 4.120 -0.005 0.000 0.316 192 V C 0.322 176.194 176.094 -0.369 0.000 1.070 192 V CA -0.643 61.383 62.300 -0.457 0.000 0.976 192 V CB 2.053 33.421 31.823 -0.759 0.000 1.038 192 V HN 0.929 nan 8.190 nan 0.000 0.446 193 G N 1.002 109.683 108.800 -0.199 0.000 2.737 193 G HA2 0.746 4.704 3.960 -0.005 0.000 0.290 193 G HA3 0.746 4.704 3.960 -0.005 0.000 0.290 193 G C -0.809 174.081 174.900 -0.015 0.000 1.482 193 G CA 0.073 45.120 45.100 -0.088 0.000 1.017 193 G HN 1.081 nan 8.290 nan 0.000 0.529 194 A N 1.294 124.139 122.820 0.043 0.000 2.387 194 A HA 0.982 5.299 4.320 -0.005 0.000 0.303 194 A C 0.118 177.725 177.584 0.039 0.000 1.145 194 A CA -0.248 51.837 52.037 0.080 0.000 0.801 194 A CB 1.607 20.707 19.000 0.167 0.000 1.342 194 A HN 1.933 nan 8.150 nan 0.000 0.440 195 A N 1.544 124.375 122.820 0.018 0.000 2.301 195 A HA 0.747 5.064 4.320 -0.005 0.000 0.312 195 A C -2.405 175.155 177.584 -0.039 0.000 1.182 195 A CA -1.627 50.369 52.037 -0.068 0.000 0.826 195 A CB -0.123 18.768 19.000 -0.181 0.000 1.134 195 A HN 0.608 nan 8.150 nan 0.000 0.501 196 P HA 0.203 nan 4.420 nan 0.000 0.272 196 P C -2.310 174.972 177.300 -0.029 0.000 1.223 196 P CA -1.151 61.936 63.100 -0.022 0.000 0.784 196 P CB 0.287 31.973 31.700 -0.022 0.000 0.923 197 P HA -0.052 nan 4.420 nan 0.000 0.234 197 P C 1.206 178.506 177.300 0.001 0.000 1.167 197 P CA 0.465 63.567 63.100 0.003 0.000 0.763 197 P CB -0.046 31.660 31.700 0.011 0.000 0.835 198 I N -2.049 118.517 120.570 -0.007 0.000 3.649 198 I HA 0.028 4.195 4.170 -0.005 0.000 0.234 198 I C 1.875 177.985 176.117 -0.011 0.000 1.053 198 I CA 0.794 62.093 61.300 -0.003 0.000 1.538 198 I CB -1.210 36.790 38.000 0.001 0.000 1.445 198 I HN -0.281 nan 8.210 nan 0.000 0.464 199 L N 1.140 122.352 121.223 -0.019 0.000 1.980 199 L HA -0.281 4.056 4.340 -0.005 0.000 0.232 199 L C 1.315 178.157 176.870 -0.047 0.000 1.092 199 L CA 2.480 57.305 54.840 -0.025 0.000 0.808 199 L CB -0.973 41.069 42.059 -0.028 0.000 0.908 199 L HN 0.683 nan 8.230 nan 0.000 0.442 200 S N -0.299 115.332 115.700 -0.116 0.000 3.454 200 S HA -0.214 4.253 4.470 -0.005 0.000 0.508 200 S C 0.106 174.609 174.600 -0.161 0.000 0.738 200 S CA 0.373 58.441 58.200 -0.220 0.000 1.383 200 S CB -1.336 61.816 63.200 -0.081 0.000 0.945 200 S HN 0.641 nan 8.310 nan 0.000 0.768 201 H N -0.499 118.583 119.070 0.021 0.000 2.791 201 H HA -0.185 4.368 4.556 -0.005 0.000 0.302 201 H C 0.068 175.415 175.328 0.032 0.000 1.198 201 H CA 1.475 57.538 56.048 0.024 0.000 1.145 201 H CB -2.159 27.620 29.762 0.029 0.000 1.385 201 H HN 0.628 nan 8.280 nan 0.000 0.409 202 L N 0.419 121.679 121.223 0.061 0.000 2.330 202 L HA 0.658 4.995 4.340 -0.005 0.000 0.271 202 L C 0.495 177.392 176.870 0.045 0.000 1.013 202 L CA -0.727 54.149 54.840 0.060 0.000 0.816 202 L CB 2.151 44.232 42.059 0.037 0.000 1.287 202 L HN -0.021 nan 8.230 nan 0.000 0.435 203 L N 1.520 122.775 121.223 0.053 0.000 2.401 203 L HA 0.487 4.824 4.340 -0.005 0.000 0.266 203 L C -0.566 176.327 176.870 0.038 0.000 0.991 203 L CA -0.568 54.296 54.840 0.041 0.000 0.818 203 L CB 2.476 44.565 42.059 0.050 0.000 1.321 203 L HN 0.561 nan 8.230 nan 0.000 0.413 204 E N 3.314 123.532 120.200 0.029 0.000 2.133 204 E HA 0.367 4.714 4.350 -0.005 0.000 0.274 204 E C -1.345 175.271 176.600 0.028 0.000 0.930 204 E CA -0.690 55.727 56.400 0.028 0.000 0.770 204 E CB 1.646 31.361 29.700 0.024 0.000 1.104 204 E HN 0.250 nan 8.360 nan 0.000 0.403 205 I N 4.992 125.581 120.570 0.030 0.000 2.362 205 I HA 0.248 4.415 4.170 -0.005 0.000 0.289 205 I C 0.266 176.398 176.117 0.025 0.000 0.994 205 I CA -0.866 60.451 61.300 0.030 0.000 1.158 205 I CB 1.126 39.149 38.000 0.038 0.000 1.315 205 I HN 0.282 nan 8.210 nan 0.000 0.451 206 R N 5.003 125.516 120.500 0.022 0.000 2.399 206 R HA 0.414 4.751 4.340 -0.005 0.000 0.324 206 R C 0.985 177.296 176.300 0.017 0.000 1.030 206 R CA 0.345 56.456 56.100 0.019 0.000 0.984 206 R CB -0.079 30.231 30.300 0.017 0.000 0.961 206 R HN 1.006 nan 8.270 nan 0.000 0.433 207 G N 1.828 110.638 108.800 0.015 0.000 3.134 207 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.195 207 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.195 207 G C 0.374 175.282 174.900 0.013 0.000 1.054 207 G CA 0.090 45.198 45.100 0.014 0.000 0.828 207 G HN 0.455 nan 8.290 nan 0.000 0.462 208 L N -1.371 119.861 121.223 0.015 0.000 2.840 208 L HA 0.783 5.120 4.340 -0.005 0.000 0.249 208 L C 1.459 178.337 176.870 0.014 0.000 1.119 208 L CA 0.622 55.470 54.840 0.013 0.000 0.930 208 L CB 0.119 42.186 42.059 0.014 0.000 1.295 208 L HN 1.713 nan 8.230 nan 0.000 0.534 209 G N 1.031 109.842 108.800 0.018 0.000 2.715 209 G HA2 -0.117 3.840 3.960 -0.005 0.000 0.221 209 G HA3 -0.117 3.840 3.960 -0.005 0.000 0.221 209 G C -0.579 174.334 174.900 0.022 0.000 1.204 209 G CA -0.231 44.880 45.100 0.018 0.000 1.063 209 G HN 0.162 nan 8.290 nan 0.000 0.586 210 I N 2.090 122.673 120.570 0.022 0.000 2.336 210 I HA 0.562 4.729 4.170 -0.005 0.000 0.292 210 I C 0.210 176.345 176.117 0.030 0.000 0.991 210 I CA -0.519 60.797 61.300 0.027 0.000 1.227 210 I CB 1.070 39.084 38.000 0.023 0.000 1.366 210 I HN 0.689 nan 8.210 nan 0.000 0.466 211 I N 2.822 123.418 120.570 0.043 0.000 2.646 211 I HA 0.527 4.694 4.170 -0.005 0.000 0.299 211 I C -0.603 175.555 176.117 0.068 0.000 1.036 211 I CA -0.434 60.897 61.300 0.050 0.000 1.074 211 I CB 1.836 39.872 38.000 0.060 0.000 1.258 211 I HN 0.316 nan 8.210 nan 0.000 0.430 212 D N 4.424 124.862 120.400 0.062 0.000 2.396 212 D HA 0.266 4.903 4.640 -0.005 0.000 0.225 212 D C 0.929 177.299 176.300 0.117 0.000 1.121 212 D CA -0.282 53.767 54.000 0.081 0.000 0.853 212 D CB 1.756 42.589 40.800 0.054 0.000 1.043 212 D HN 0.481 nan 8.370 nan 0.000 0.500 213 V N 4.633 124.652 119.914 0.174 0.000 2.407 213 V HA -0.273 3.844 4.120 -0.005 0.000 0.248 213 V C 2.412 178.637 176.094 0.218 0.000 1.055 213 V CA 1.882 64.346 62.300 0.273 0.000 1.049 213 V CB -0.660 31.287 31.823 0.206 0.000 0.662 213 V HN 0.621 nan 8.190 nan 0.000 0.455 214 M N 0.801 120.472 119.600 0.118 0.000 2.229 214 M HA -0.119 4.358 4.480 -0.005 0.000 0.264 214 M C 1.808 178.136 176.300 0.046 0.000 1.063 214 M CA 1.844 57.177 55.300 0.054 0.000 1.114 214 M CB -0.887 31.716 32.600 0.004 0.000 1.387 214 M HN 0.352 nan 8.290 nan 0.000 0.420 215 N N -0.100 118.624 118.700 0.040 0.000 2.250 215 N HA -0.062 4.675 4.740 -0.005 0.000 0.181 215 N C 1.558 177.036 175.510 -0.053 0.000 1.017 215 N CA 1.279 54.328 53.050 -0.001 0.000 0.866 215 N CB 0.105 38.592 38.487 -0.001 0.000 0.985 215 N HN 0.478 nan 8.380 nan 0.000 0.429 216 L N -1.063 120.103 121.223 -0.094 0.000 2.253 216 L HA 0.099 4.436 4.340 -0.005 0.000 0.205 216 L C 1.352 177.928 176.870 -0.491 0.000 1.078 216 L CA 0.468 55.117 54.840 -0.318 0.000 0.805 216 L CB -0.182 41.611 42.059 -0.444 0.000 0.963 216 L HN 0.058 nan 8.230 nan 0.000 0.459 217 F N -0.223 119.716 119.950 -0.017 0.000 2.622 217 F HA 0.376 4.901 4.527 -0.004 0.000 0.288 217 F C 1.389 177.171 175.800 -0.031 0.000 1.120 217 F CA 0.505 58.490 58.000 -0.025 0.000 1.423 217 F CB 0.340 39.323 39.000 -0.028 0.000 1.127 217 F HN 0.098 nan 8.300 nan 0.000 0.588 218 G N 0.137 109.005 108.800 0.113 0.000 2.603 218 G HA2 0.044 4.001 3.960 -0.005 0.000 0.686 218 G HA3 0.044 4.001 3.960 -0.005 0.000 0.686 218 G C 0.592 175.510 174.900 0.031 0.000 1.286 218 G CA -0.589 44.540 45.100 0.048 0.000 0.871 218 G HN 0.390 nan 8.290 nan 0.000 0.568 219 A N -0.572 122.249 122.820 0.001 0.000 2.139 219 A HA 0.241 4.558 4.320 -0.005 0.000 0.221 219 A C 2.587 180.155 177.584 -0.026 0.000 1.159 219 A CA 2.659 54.682 52.037 -0.024 0.000 0.662 219 A CB -0.595 18.392 19.000 -0.021 0.000 0.796 219 A HN 2.334 nan 8.150 nan 0.000 0.463 220 G N -1.654 107.142 108.800 -0.007 0.000 2.683 220 G HA2 0.265 4.222 3.960 -0.005 0.000 0.213 220 G HA3 0.265 4.222 3.960 -0.005 0.000 0.213 220 G C 1.264 176.147 174.900 -0.029 0.000 1.142 220 G CA 0.786 45.878 45.100 -0.014 0.000 0.793 220 G HN 0.720 nan 8.290 nan 0.000 0.534 221 A N -0.093 122.715 122.820 -0.019 0.000 2.251 221 A HA 0.545 4.863 4.320 -0.005 0.000 0.209 221 A C 0.794 178.335 177.584 -0.073 0.000 1.187 221 A CA 0.866 52.872 52.037 -0.052 0.000 0.823 221 A CB -0.182 18.806 19.000 -0.021 0.000 0.846 221 A HN 0.852 nan 8.150 nan 0.000 0.486 222 V N -4.064 115.787 119.914 -0.106 0.000 3.007 222 V HA 0.824 4.942 4.120 -0.005 0.000 0.311 222 V C -0.887 175.101 176.094 -0.177 0.000 1.120 222 V CA -1.249 60.928 62.300 -0.206 0.000 0.980 222 V CB 1.823 33.318 31.823 -0.546 0.000 1.033 222 V HN 0.226 nan 8.190 nan 0.000 0.429 223 R N 1.023 121.465 120.500 -0.098 0.000 2.698 223 R HA 0.496 4.833 4.340 -0.005 0.000 0.275 223 R C 0.082 176.471 176.300 0.148 0.000 1.001 223 R CA -0.722 55.382 56.100 0.007 0.000 0.896 223 R CB 2.488 32.805 30.300 0.029 0.000 1.218 223 R HN 0.877 nan 8.270 nan 0.000 0.462 224 E N 0.956 121.228 120.200 0.120 0.000 2.122 224 E HA -0.046 4.301 4.350 -0.005 0.000 0.190 224 E C -0.126 176.551 176.600 0.129 0.000 0.977 224 E CA 1.430 57.932 56.400 0.170 0.000 0.820 224 E CB 0.189 29.962 29.700 0.122 0.000 0.770 224 E HN 0.689 nan 8.360 nan 0.000 0.462 225 D N -2.768 117.688 120.400 0.092 0.000 2.825 225 D HA 0.422 5.059 4.640 -0.005 0.000 0.327 225 D C -0.835 175.486 176.300 0.036 0.000 1.277 225 D CA -0.709 53.332 54.000 0.067 0.000 0.950 225 D CB 1.801 42.653 40.800 0.087 0.000 1.438 225 D HN -0.111 nan 8.370 nan 0.000 0.526 226 T N -1.058 113.498 114.554 0.004 0.000 3.230 226 T HA 0.447 4.794 4.350 -0.005 0.000 0.390 226 T C -1.193 173.479 174.700 -0.046 0.000 1.761 226 T CA -0.235 61.858 62.100 -0.011 0.000 1.129 226 T CB 0.478 69.340 68.868 -0.010 0.000 1.583 226 T HN 0.962 nan 8.240 nan 0.000 0.480 227 T N 2.490 117.020 114.554 -0.041 0.000 2.898 227 T HA 0.616 4.964 4.350 -0.005 0.000 0.301 227 T C 0.428 175.089 174.700 -0.064 0.000 1.049 227 T CA -0.576 61.487 62.100 -0.062 0.000 1.095 227 T CB 0.117 68.967 68.868 -0.031 0.000 0.976 227 T HN 0.569 nan 8.240 nan 0.000 0.539 228 I N 2.830 123.351 120.570 -0.081 0.000 2.304 228 I HA 0.194 4.361 4.170 -0.005 0.000 0.291 228 I C 0.865 176.920 176.117 -0.104 0.000 1.018 228 I CA -0.310 60.933 61.300 -0.095 0.000 1.260 228 I CB 1.494 39.437 38.000 -0.096 0.000 1.390 228 I HN 0.792 nan 8.210 nan 0.000 0.475 229 S N 5.863 121.469 115.700 -0.157 0.000 2.505 229 S HA 0.301 4.768 4.470 -0.005 0.000 0.216 229 S C -0.063 174.254 174.600 -0.472 0.000 1.018 229 S CA -0.112 57.956 58.200 -0.219 0.000 0.911 229 S CB 0.342 63.448 63.200 -0.156 0.000 0.818 229 S HN 0.469 nan 8.310 nan 0.000 0.497 230 L N 0.803 121.775 121.223 -0.419 0.000 2.505 230 L HA 0.590 4.928 4.340 -0.005 0.000 0.259 230 L C -2.071 174.652 176.870 -0.246 0.000 0.952 230 L CA -0.505 54.063 54.840 -0.454 0.000 0.840 230 L CB 1.514 43.162 42.059 -0.686 0.000 1.358 230 L HN 0.003 nan 8.230 nan 0.000 0.409 231 I N 4.696 125.160 120.570 -0.176 0.000 2.354 231 I HA 0.540 4.707 4.170 -0.005 0.000 0.292 231 I C -0.861 175.215 176.117 -0.068 0.000 0.989 231 I CA -0.826 60.414 61.300 -0.101 0.000 1.188 231 I CB 1.882 39.842 38.000 -0.068 0.000 1.342 231 I HN 0.267 nan 8.210 nan 0.000 0.457 232 V N 5.726 125.608 119.914 -0.053 0.000 2.378 232 V HA 0.248 4.365 4.120 -0.005 0.000 0.288 232 V C -0.777 175.322 176.094 0.008 0.000 1.016 232 V CA -0.622 61.658 62.300 -0.033 0.000 0.840 232 V CB 1.426 33.203 31.823 -0.076 0.000 0.994 232 V HN 0.588 nan 8.190 nan 0.000 0.431 233 H N 5.392 124.430 119.070 -0.053 0.000 2.581 233 H HA 0.532 5.083 4.556 -0.008 0.000 0.308 233 H C -0.655 174.664 175.328 -0.015 0.000 1.040 233 H CA -0.446 55.583 56.048 -0.032 0.000 1.231 233 H CB 1.005 30.755 29.762 -0.020 0.000 1.396 233 H HN 0.553 nan 8.280 nan 0.000 0.467 234 L N 6.308 127.294 121.223 -0.395 0.000 2.282 234 L HA 0.190 4.527 4.340 -0.005 0.000 0.287 234 L C 0.064 176.819 176.870 -0.192 0.000 1.075 234 L CA -0.305 54.407 54.840 -0.214 0.000 0.839 234 L CB 0.258 42.218 42.059 -0.166 0.000 1.219 234 L HN 0.720 nan 8.230 nan 0.000 0.434 235 E N 2.672 122.857 120.200 -0.025 0.000 2.134 235 E HA 0.320 4.667 4.350 -0.005 0.000 0.278 235 E C -0.922 175.735 176.600 0.096 0.000 0.959 235 E CA -0.728 55.689 56.400 0.029 0.000 0.783 235 E CB 1.746 31.506 29.700 0.099 0.000 1.095 235 E HN 0.408 nan 8.360 nan 0.000 0.399 249 G N 0.692 109.498 108.800 0.010 0.000 2.542 249 G HA2 0.397 4.354 3.960 -0.005 0.000 0.211 249 G HA3 0.397 4.354 3.960 -0.005 0.000 0.211 249 G C -0.370 174.540 174.900 0.016 0.000 1.702 249 G CA 0.621 45.729 45.100 0.013 0.000 0.935 249 G HN 0.724 nan 8.290 nan 0.000 0.509 250 E N 0.512 120.727 120.200 0.025 0.000 2.660 250 E HA -0.219 4.128 4.350 -0.005 0.000 0.260 250 E C 0.758 177.376 176.600 0.030 0.000 1.122 250 E CA 0.518 56.939 56.400 0.035 0.000 0.755 250 E CB -1.409 28.309 29.700 0.030 0.000 1.345 250 E HN 0.782 nan 8.360 nan 0.000 0.421 251 Q N -0.211 119.600 119.800 0.019 0.000 2.631 251 Q HA 0.347 4.684 4.340 -0.005 0.000 0.210 251 Q C 0.357 176.362 176.000 0.007 0.000 1.094 251 Q CA 0.226 56.033 55.803 0.006 0.000 1.055 251 Q CB 0.826 29.559 28.738 -0.008 0.000 1.261 251 Q HN 0.040 nan 8.270 nan 0.000 0.615 252 T N -0.958 113.593 114.554 -0.005 0.000 2.888 252 T HA 0.404 4.751 4.350 -0.005 0.000 0.288 252 T C -1.828 172.855 174.700 -0.027 0.000 1.063 252 T CA -0.704 61.392 62.100 -0.007 0.000 1.010 252 T CB 1.785 70.655 68.868 0.003 0.000 1.214 252 T HN 0.649 nan 8.240 nan 0.000 0.533 253 Q N 2.623 122.404 119.800 -0.032 0.000 2.331 253 Q HA 0.440 4.777 4.340 -0.005 0.000 0.249 253 Q C -1.940 174.034 176.000 -0.042 0.000 0.913 253 Q CA -0.640 55.135 55.803 -0.047 0.000 0.874 253 Q CB 0.985 29.682 28.738 -0.068 0.000 1.384 253 Q HN 0.496 nan 8.270 nan 0.000 0.427 254 L N 4.402 125.603 121.223 -0.038 0.000 2.416 254 L HA 0.394 4.731 4.340 -0.005 0.000 0.272 254 L C -0.458 176.374 176.870 -0.063 0.000 1.161 254 L CA 0.709 55.532 54.840 -0.029 0.000 0.845 254 L CB 0.801 42.851 42.059 -0.014 0.000 1.119 254 L HN 0.635 nan 8.230 nan 0.000 0.464 255 I N 4.410 124.945 120.570 -0.058 0.000 2.497 255 I HA 0.214 4.381 4.170 -0.005 0.000 0.284 255 I C -0.489 175.610 176.117 -0.030 0.000 1.060 255 I CA -0.519 60.688 61.300 -0.155 0.000 1.071 255 I CB 0.724 38.638 38.000 -0.143 0.000 1.216 255 I HN 0.539 nan 8.210 nan 0.000 0.442 256 F N 4.494 124.447 119.950 0.005 0.000 3.091 256 F HA -0.299 4.225 4.527 -0.004 0.000 0.288 256 F C 0.598 176.404 175.800 0.009 0.000 0.907 256 F CA 0.552 58.559 58.000 0.012 0.000 1.028 256 F CB -1.155 37.857 39.000 0.021 0.000 1.022 256 F HN 0.689 nan 8.300 nan 0.000 0.665 257 D N -1.797 118.692 120.400 0.147 0.000 3.012 257 D HA -0.180 4.457 4.640 -0.005 0.000 0.222 257 D C -0.180 176.172 176.300 0.087 0.000 1.167 257 D CA 1.014 55.072 54.000 0.096 0.000 0.854 257 D CB -1.407 39.446 40.800 0.089 0.000 1.107 257 D HN 0.231 nan 8.370 nan 0.000 0.421 258 V N 1.777 121.748 119.914 0.095 0.000 2.348 258 V HA 0.281 4.398 4.120 -0.005 0.000 0.270 258 V C -1.719 174.396 176.094 0.036 0.000 1.037 258 V CA -1.248 61.090 62.300 0.064 0.000 0.872 258 V CB 1.473 33.338 31.823 0.070 0.000 1.002 258 V HN -0.083 nan 8.190 nan 0.000 0.464 259 P HA 0.201 nan 4.420 nan 0.000 0.276 259 P C -0.757 176.555 177.300 0.020 0.000 1.243 259 P CA 0.048 63.159 63.100 0.019 0.000 0.768 259 P CB 1.370 33.084 31.700 0.023 0.000 0.856 260 V N 6.914 126.829 119.914 0.002 0.000 2.444 260 V HA 0.282 4.399 4.120 -0.005 0.000 0.294 260 V C -2.187 173.896 176.094 -0.018 0.000 1.022 260 V CA -2.317 59.976 62.300 -0.012 0.000 0.850 260 V CB 1.791 33.590 31.823 -0.040 0.000 0.992 260 V HN 0.426 nan 8.190 nan 0.000 0.426 261 P HA 0.118 nan 4.420 nan 0.000 0.264 261 P C -0.701 176.572 177.300 -0.044 0.000 1.183 261 P CA 0.286 63.398 63.100 0.021 0.000 0.763 261 P CB 0.466 32.248 31.700 0.136 0.000 0.807 262 K N 3.260 123.651 120.400 -0.014 0.000 2.443 262 K HA 0.668 4.985 4.320 -0.005 0.000 0.251 262 K C -1.506 175.093 176.600 -0.001 0.000 0.972 262 K CA -0.754 55.516 56.287 -0.028 0.000 0.833 262 K CB 1.620 34.099 32.500 -0.035 0.000 1.317 262 K HN 0.347 nan 8.250 nan 0.000 0.441 263 I N 1.905 122.477 120.570 0.004 0.000 2.644 263 I HA 0.167 4.334 4.170 -0.005 0.000 0.291 263 I C -0.967 175.176 176.117 0.043 0.000 1.180 263 I CA -0.584 60.728 61.300 0.021 0.000 1.040 263 I CB 2.697 40.708 38.000 0.017 0.000 1.255 263 I HN 0.631 nan 8.210 nan 0.000 0.422 264 T N 5.465 120.052 114.554 0.055 0.000 2.824 264 T HA 0.522 4.869 4.350 -0.005 0.000 0.280 264 T C -0.540 174.198 174.700 0.064 0.000 0.995 264 T CA -0.440 61.718 62.100 0.097 0.000 1.009 264 T CB 1.620 70.550 68.868 0.104 0.000 0.955 264 T HN 0.343 nan 8.240 nan 0.000 0.452 265 V N 2.438 122.386 119.914 0.056 0.000 2.409 265 V HA 0.538 4.655 4.120 -0.005 0.000 0.291 265 V C -2.824 173.318 176.094 0.080 0.000 1.020 265 V CA -3.122 59.200 62.300 0.036 0.000 0.848 265 V CB 0.877 32.686 31.823 -0.023 0.000 0.990 265 V HN 0.564 nan 8.190 nan 0.000 0.430 266 P HA 0.192 nan 4.420 nan 0.000 0.265 266 P C -0.930 176.482 177.300 0.188 0.000 1.222 266 P CA 0.570 63.734 63.100 0.106 0.000 0.767 266 P CB -0.083 31.659 31.700 0.071 0.000 0.801 267 F N 3.768 123.710 119.950 -0.013 0.000 2.493 267 F HA 0.467 4.987 4.527 -0.010 0.000 0.329 267 F C -0.050 175.741 175.800 -0.015 0.000 1.126 267 F CA -1.024 56.965 58.000 -0.019 0.000 0.937 267 F CB 1.589 40.568 39.000 -0.034 0.000 1.146 267 F HN 0.023 nan 8.300 nan 0.000 0.442 268 K N 7.447 127.907 120.400 0.101 0.000 2.575 268 K HA 0.334 4.651 4.320 -0.005 0.000 0.236 268 K C 0.687 177.177 176.600 -0.183 0.000 0.976 268 K CA 0.040 56.206 56.287 -0.201 0.000 0.985 268 K CB 1.444 33.921 32.500 -0.039 0.000 1.198 268 K HN 0.890 nan 8.250 nan 0.000 0.464 269 V N 1.086 120.618 119.914 -0.636 0.000 0.555 269 V HA -0.424 3.693 4.120 -0.005 0.000 0.092 269 V C 1.410 177.579 176.094 0.125 0.000 2.037 269 V CA 2.639 64.809 62.300 -0.218 0.000 3.484 269 V CB -1.996 29.733 31.823 -0.158 0.000 0.777 269 V HN 0.718 nan 8.190 nan 0.000 0.808 270 G N 1.832 110.712 108.800 0.134 0.000 2.404 270 G HA2 -0.091 3.866 3.960 -0.005 0.000 0.215 270 G HA3 -0.091 3.866 3.960 -0.005 0.000 0.215 270 G C 0.754 175.761 174.900 0.179 0.000 1.174 270 G CA 0.629 45.807 45.100 0.130 0.000 0.780 270 G HN 0.932 nan 8.290 nan 0.000 0.537 271 R N 1.172 121.828 120.500 0.259 0.000 2.669 271 R HA -0.130 4.207 4.340 -0.005 0.000 0.283 271 R C 0.069 176.375 176.300 0.010 0.000 0.851 271 R CA 0.028 56.197 56.100 0.114 0.000 1.126 271 R CB -1.010 29.293 30.300 0.006 0.000 0.883 271 R HN 0.545 nan 8.270 nan 0.000 0.418 272 N N 3.188 121.882 118.700 -0.011 0.000 2.427 272 N HA -0.037 4.700 4.740 -0.005 0.000 0.269 272 N C 0.894 176.342 175.510 -0.103 0.000 1.235 272 N CA -0.209 52.817 53.050 -0.041 0.000 0.934 272 N CB 0.426 38.902 38.487 -0.018 0.000 1.121 272 N HN 0.457 nan 8.380 nan 0.000 0.480 273 L N 3.473 124.602 121.223 -0.157 0.000 2.354 273 L HA 0.137 4.474 4.340 -0.005 0.000 0.212 273 L C 2.329 179.110 176.870 -0.148 0.000 1.091 273 L CA 0.229 54.934 54.840 -0.225 0.000 0.828 273 L CB -0.202 41.653 42.059 -0.340 0.000 0.973 273 L HN 0.643 nan 8.230 nan 0.000 0.461 274 A N 0.531 123.290 122.820 -0.101 0.000 1.865 274 A HA -0.229 4.088 4.320 -0.005 0.000 0.217 274 A C 2.250 179.800 177.584 -0.057 0.000 1.191 274 A CA 1.541 53.535 52.037 -0.072 0.000 0.623 274 A CB -0.609 18.369 19.000 -0.037 0.000 0.826 274 A HN 0.260 nan 8.150 nan 0.000 0.444 275 I N 0.266 120.813 120.570 -0.037 0.000 2.226 275 I HA -0.206 3.961 4.170 -0.005 0.000 0.245 275 I C 2.120 178.221 176.117 -0.028 0.000 1.100 275 I CA 1.498 62.790 61.300 -0.013 0.000 1.374 275 I CB -0.571 37.427 38.000 -0.002 0.000 1.057 275 I HN 0.227 nan 8.210 nan 0.000 0.413 276 I N 0.849 121.384 120.570 -0.058 0.000 2.208 276 I HA -0.292 3.875 4.170 -0.005 0.000 0.245 276 I C 2.629 178.706 176.117 -0.068 0.000 1.097 276 I CA 1.613 62.874 61.300 -0.065 0.000 1.363 276 I CB -1.312 36.626 38.000 -0.105 0.000 1.051 276 I HN 0.189 nan 8.210 nan 0.000 0.413 277 I N 0.448 120.961 120.570 -0.095 0.000 2.286 277 I HA -0.226 3.941 4.170 -0.005 0.000 0.245 277 I C 2.495 178.552 176.117 -0.100 0.000 1.104 277 I CA 0.977 62.211 61.300 -0.109 0.000 1.397 277 I CB -0.339 37.576 38.000 -0.142 0.000 1.072 277 I HN 0.211 nan 8.210 nan 0.000 0.417 278 E N 0.438 120.579 120.200 -0.098 0.000 2.048 278 E HA -0.252 4.095 4.350 -0.005 0.000 0.202 278 E C 2.320 178.955 176.600 0.058 0.000 1.021 278 E CA 2.038 58.412 56.400 -0.044 0.000 0.825 278 E CB -0.185 29.533 29.700 0.031 0.000 0.756 278 E HN 0.244 nan 8.360 nan 0.000 0.454 279 V N 1.139 121.075 119.914 0.038 0.000 2.287 279 V HA -0.326 3.791 4.120 -0.005 0.000 0.248 279 V C 2.309 178.427 176.094 0.041 0.000 1.053 279 V CA 1.891 64.216 62.300 0.042 0.000 1.027 279 V CB -0.854 30.983 31.823 0.023 0.000 0.646 279 V HN 0.391 nan 8.190 nan 0.000 0.447 280 A N 0.015 122.846 122.820 0.019 0.000 1.892 280 A HA -0.251 4.066 4.320 -0.005 0.000 0.218 280 A C 2.440 180.065 177.584 0.068 0.000 1.188 280 A CA 2.649 54.704 52.037 0.030 0.000 0.631 280 A CB -0.947 18.045 19.000 -0.013 0.000 0.822 280 A HN 0.620 nan 8.150 nan 0.000 0.447 281 A N -0.990 121.856 122.820 0.043 0.000 1.858 281 A HA -0.144 4.173 4.320 -0.005 0.000 0.216 281 A C 2.306 179.986 177.584 0.160 0.000 1.190 281 A CA 1.951 54.036 52.037 0.079 0.000 0.617 281 A CB -0.569 18.446 19.000 0.026 0.000 0.827 281 A HN 0.527 nan 8.150 nan 0.000 0.443 282 M N -0.755 118.928 119.600 0.139 0.000 2.108 282 M HA -0.192 4.285 4.480 -0.005 0.000 0.261 282 M C 2.181 178.518 176.300 0.062 0.000 1.066 282 M CA 1.871 57.217 55.300 0.076 0.000 1.107 282 M CB -0.401 32.212 32.600 0.022 0.000 1.356 282 M HN 0.655 nan 8.290 nan 0.000 0.406 283 N N -0.440 118.310 118.700 0.082 0.000 2.171 283 N HA -0.146 4.591 4.740 -0.005 0.000 0.184 283 N C 1.742 177.313 175.510 0.103 0.000 1.021 283 N CA 0.690 53.783 53.050 0.071 0.000 0.854 283 N CB 0.028 38.555 38.487 0.067 0.000 0.994 283 N HN 0.180 nan 8.380 nan 0.000 0.426 284 F N 2.390 122.344 119.950 0.008 0.000 2.120 284 F HA -0.214 4.308 4.527 -0.009 0.000 0.300 284 F C 2.603 178.412 175.800 0.016 0.000 1.095 284 F CA 1.540 59.546 58.000 0.011 0.000 1.249 284 F CB -0.259 38.744 39.000 0.005 0.000 0.995 284 F HN -0.057 nan 8.300 nan 0.000 0.480 285 R N 0.389 120.959 120.500 0.117 0.000 2.070 285 R HA -0.116 4.221 4.340 -0.005 0.000 0.233 285 R C 2.436 178.697 176.300 -0.065 0.000 1.137 285 R CA 1.578 57.679 56.100 0.002 0.000 0.945 285 R CB -0.893 29.447 30.300 0.067 0.000 0.845 285 R HN 0.343 nan 8.270 nan 0.000 0.430 286 A N 0.801 123.601 122.820 -0.034 0.000 1.883 286 A HA -0.244 4.074 4.320 -0.005 0.000 0.217 286 A C 2.112 179.725 177.584 0.048 0.000 1.186 286 A CA 1.907 53.937 52.037 -0.013 0.000 0.624 286 A CB -0.590 18.384 19.000 -0.043 0.000 0.822 286 A HN 0.403 nan 8.150 nan 0.000 0.444 287 K N 0.036 120.417 120.400 -0.031 0.000 2.032 287 K HA -0.172 4.145 4.320 -0.005 0.000 0.209 287 K C 2.352 178.876 176.600 -0.126 0.000 1.048 287 K CA 1.744 57.992 56.287 -0.064 0.000 0.927 287 K CB -0.225 32.210 32.500 -0.110 0.000 0.712 287 K HN 0.639 nan 8.250 nan 0.000 0.441 288 S N 0.024 115.571 115.700 -0.255 0.000 2.465 288 S HA -0.147 4.320 4.470 -0.005 0.000 0.241 288 S C 1.612 176.148 174.600 -0.105 0.000 1.000 288 S CA 1.165 59.211 58.200 -0.257 0.000 0.964 288 S CB -0.161 62.812 63.200 -0.379 0.000 0.763 288 S HN 0.294 nan 8.310 nan 0.000 0.512 289 M N 0.262 119.849 119.600 -0.021 0.000 2.356 289 M HA 0.333 4.810 4.480 -0.005 0.000 0.262 289 M C 1.423 177.740 176.300 0.028 0.000 1.097 289 M CA 0.505 55.840 55.300 0.058 0.000 0.991 289 M CB 0.858 33.563 32.600 0.174 0.000 1.450 289 M HN 0.580 nan 8.290 nan 0.000 0.495 290 G N -0.026 108.752 108.800 -0.037 0.000 2.179 290 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.220 290 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.220 290 G C -0.336 174.413 174.900 -0.252 0.000 0.990 290 G CA -0.539 44.457 45.100 -0.174 0.000 0.646 290 G HN 0.420 nan 8.290 nan 0.000 0.517 291 Y N 0.361 120.637 120.300 -0.041 0.000 2.334 291 Y HA 0.671 5.217 4.550 -0.007 0.000 0.328 291 Y C 1.012 176.896 175.900 -0.026 0.000 1.130 291 Y CA -0.162 57.921 58.100 -0.029 0.000 1.163 291 Y CB 1.719 40.160 38.460 -0.031 0.000 1.207 291 Y HN 0.061 nan 8.280 nan 0.000 0.471 292 D N 0.528 121.011 120.400 0.139 0.000 2.259 292 D HA 0.162 4.799 4.640 -0.005 0.000 0.301 292 D C 1.210 177.553 176.300 0.072 0.000 1.149 292 D CA 1.240 55.286 54.000 0.076 0.000 1.012 292 D CB 0.839 41.662 40.800 0.038 0.000 1.797 292 D HN 0.609 nan 8.370 nan 0.000 0.513 293 A N -0.296 122.575 122.820 0.085 0.000 2.826 293 A HA -0.262 4.055 4.320 -0.005 0.000 0.216 293 A C 1.847 179.495 177.584 0.106 0.000 0.684 293 A CA 2.162 54.251 52.037 0.087 0.000 1.579 293 A CB -2.678 16.358 19.000 0.060 0.000 1.169 293 A HN 0.432 nan 8.150 nan 0.000 0.672 294 T N -0.460 114.136 114.554 0.070 0.000 2.777 294 T HA -0.124 4.223 4.350 -0.005 0.000 0.266 294 T C 1.738 176.515 174.700 0.128 0.000 1.040 294 T CA 2.075 64.226 62.100 0.085 0.000 1.141 294 T CB -0.430 68.456 68.868 0.030 0.000 0.868 294 T HN 0.657 nan 8.240 nan 0.000 0.444 295 K N 0.234 120.682 120.400 0.080 0.000 2.103 295 K HA -0.085 4.232 4.320 -0.005 0.000 0.207 295 K C 2.565 179.210 176.600 0.075 0.000 1.048 295 K CA 1.867 58.191 56.287 0.062 0.000 0.930 295 K CB -0.519 31.992 32.500 0.018 0.000 0.716 295 K HN 0.375 nan 8.250 nan 0.000 0.444 296 T N 1.067 115.678 114.554 0.095 0.000 2.737 296 T HA -0.138 4.209 4.350 -0.005 0.000 0.265 296 T C 1.466 176.217 174.700 0.084 0.000 1.038 296 T CA 1.123 63.269 62.100 0.076 0.000 1.144 296 T CB -0.316 68.601 68.868 0.082 0.000 0.866 296 T HN 0.219 nan 8.240 nan 0.000 0.434 297 F N 1.812 121.764 119.950 0.003 0.000 2.171 297 F HA -0.079 4.455 4.527 0.012 0.000 0.300 297 F C 2.321 178.125 175.800 0.007 0.000 1.090 297 F CA 1.342 59.343 58.000 0.002 0.000 1.293 297 F CB -0.105 38.897 39.000 0.003 0.000 1.013 297 F HN 0.061 nan 8.300 nan 0.000 0.486 298 E N 0.578 120.862 120.200 0.140 0.000 2.077 298 E HA -0.233 4.114 4.350 -0.005 0.000 0.193 298 E C 2.236 178.819 176.600 -0.028 0.000 0.989 298 E CA 1.300 57.726 56.400 0.043 0.000 0.800 298 E CB -0.262 29.490 29.700 0.087 0.000 0.746 298 E HN 0.195 nan 8.360 nan 0.000 0.452 299 K N 0.393 120.790 120.400 -0.006 0.000 2.063 299 K HA -0.179 4.138 4.320 -0.005 0.000 0.208 299 K C 1.544 178.148 176.600 0.006 0.000 1.048 299 K CA 1.726 58.026 56.287 0.022 0.000 0.928 299 K CB -0.218 32.264 32.500 -0.030 0.000 0.713 299 K HN 0.210 nan 8.250 nan 0.000 0.442 300 N N 0.488 119.106 118.700 -0.138 0.000 2.171 300 N HA -0.148 4.589 4.740 -0.005 0.000 0.184 300 N C 1.753 177.143 175.510 -0.200 0.000 1.021 300 N CA 0.499 53.438 53.050 -0.185 0.000 0.854 300 N CB -0.070 38.261 38.487 -0.261 0.000 0.994 300 N HN 0.002 nan 8.380 nan 0.000 0.426 301 L N 2.169 123.185 121.223 -0.345 0.000 1.989 301 L HA -0.174 4.163 4.340 -0.005 0.000 0.211 301 L C 1.478 178.264 176.870 -0.141 0.000 1.071 301 L CA 1.780 56.440 54.840 -0.300 0.000 0.749 301 L CB -0.792 41.077 42.059 -0.318 0.000 0.890 301 L HN 0.186 nan 8.230 nan 0.000 0.431 302 N N -1.130 117.528 118.700 -0.071 0.000 2.223 302 N HA -0.203 4.534 4.740 -0.005 0.000 0.185 302 N C 1.776 177.223 175.510 -0.104 0.000 1.016 302 N CA 1.536 54.549 53.050 -0.062 0.000 0.863 302 N CB -0.556 37.908 38.487 -0.039 0.000 0.983 302 N HN 0.547 nan 8.380 nan 0.000 0.429 303 H N 0.514 119.508 119.070 -0.125 0.000 2.357 303 H HA -0.007 4.546 4.556 -0.005 0.000 0.301 303 H C 1.968 177.194 175.328 -0.170 0.000 1.082 303 H CA 0.804 56.782 56.048 -0.116 0.000 1.342 303 H CB -0.365 29.342 29.762 -0.091 0.000 1.389 303 H HN 0.104 nan 8.280 nan 0.000 0.511 304 L N 0.161 121.325 121.223 -0.100 0.000 2.093 304 L HA -0.047 4.290 4.340 -0.005 0.000 0.208 304 L C 1.923 178.563 176.870 -0.383 0.000 1.085 304 L CA 1.405 56.115 54.840 -0.215 0.000 0.755 304 L CB -0.584 41.377 42.059 -0.163 0.000 0.904 304 L HN 0.262 nan 8.230 nan 0.000 0.435 305 I N -0.381 120.031 120.570 -0.263 0.000 2.252 305 I HA -0.204 3.963 4.170 -0.005 0.000 0.245 305 I C 1.940 177.894 176.117 -0.272 0.000 1.102 305 I CA 1.372 62.535 61.300 -0.228 0.000 1.385 305 I CB -0.174 37.757 38.000 -0.115 0.000 1.064 305 I HN 0.358 nan 8.210 nan 0.000 0.414 306 E N -0.658 119.403 120.200 -0.230 0.000 2.474 306 E HA 0.026 4.373 4.350 -0.005 0.000 0.195 306 E C -0.658 175.950 176.600 0.014 0.000 1.039 306 E CA -0.077 56.273 56.400 -0.083 0.000 0.881 306 E CB 0.184 29.817 29.700 -0.110 0.000 0.970 306 E HN 0.506 nan 8.360 nan 0.000 0.486 307 H N 1.174 120.212 119.070 -0.054 0.000 2.861 307 H HA -0.175 4.379 4.556 -0.004 0.000 0.319 307 H C -0.154 175.148 175.328 -0.044 0.000 0.994 307 H CA 0.931 56.958 56.048 -0.034 0.000 1.032 307 H CB -1.962 27.786 29.762 -0.023 0.000 1.615 307 H HN 0.303 nan 8.280 nan 0.000 0.357 308 N N -0.710 117.996 118.700 0.010 0.000 6.901 308 N HA -0.171 4.566 4.740 -0.005 0.000 0.422 308 N C -0.274 175.166 175.510 -0.116 0.000 0.947 308 N CA 0.873 53.925 53.050 0.002 0.000 1.386 308 N CB 0.007 38.523 38.487 0.048 0.000 0.815 308 N HN 0.767 nan 8.380 nan 0.000 0.301 309 E N 0.000 120.168 120.200 -0.053 0.000 2.725 309 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 309 E CA 0.000 56.351 56.400 -0.082 0.000 0.976 309 E CB 0.000 29.716 29.700 0.027 0.000 0.812 309 E HN 0.000 nan 8.360 nan 0.000 0.440