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_J DATA FIRST_RESID 135 DATA SEQUENCE ERRSMHGVLV DIYGLGVLIT GDSGVGKSET ALELVQRGHR LIADDRVDVY DATA SEQUENCE QQDEQTIVGA APPILSHLLE IRGLGIIDVM NLFGAGAVRE DTTISLIVHL DATA SEQUENCE ENWTPDKTFD RLGSGEQTQL IFDVPVPKIT VPFKVGRNLA IIIEVAAMNF DATA SEQUENCE RAKSMGYDAT KTFEKNLNHL IEHNEETD 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 0.000 176.759 176.600 0.265 0.000 1.382 135 E CA 0.000 56.428 56.400 0.046 0.000 0.976 135 E CB 0.000 29.657 29.700 -0.071 0.000 0.812 136 R N -0.120 120.566 120.500 0.310 0.000 2.643 136 R HA 0.625 4.965 4.340 -0.001 0.000 0.269 136 R C -1.027 175.383 176.300 0.183 0.000 1.037 136 R CA -0.868 55.445 56.100 0.355 0.000 0.894 136 R CB 1.838 32.286 30.300 0.247 0.000 1.238 136 R HN -0.115 nan 8.270 nan 0.000 0.459 137 R N 0.423 120.907 120.500 -0.027 0.000 2.893 137 R HA 0.498 4.837 4.340 -0.001 0.000 0.245 137 R C -0.599 175.649 176.300 -0.087 0.000 1.192 137 R CA -0.971 55.052 56.100 -0.128 0.000 1.077 137 R CB 2.002 32.077 30.300 -0.375 0.000 1.253 137 R HN 0.730 nan 8.270 nan 0.000 0.505 138 S N 0.531 116.193 115.700 -0.063 0.000 2.536 138 S HA 0.689 5.159 4.470 -0.001 0.000 0.298 138 S C -0.756 173.842 174.600 -0.002 0.000 1.083 138 S CA -0.726 57.467 58.200 -0.011 0.000 0.995 138 S CB 1.102 64.319 63.200 0.028 0.000 1.058 138 S HN 0.458 nan 8.310 nan 0.000 0.488 139 M N 3.121 122.744 119.600 0.038 0.000 2.484 139 M HA 0.370 4.849 4.480 -0.001 0.000 0.289 139 M C -1.625 174.791 176.300 0.192 0.000 1.206 139 M CA -0.707 54.631 55.300 0.063 0.000 0.892 139 M CB 2.140 34.730 32.600 -0.017 0.000 1.712 139 M HN 0.687 nan 8.290 nan 0.000 0.462 140 H N 1.179 120.229 119.070 -0.034 0.000 2.864 140 H HA 0.726 5.282 4.556 0.000 0.000 0.281 140 H C 0.294 175.602 175.328 -0.032 0.000 1.093 140 H CA -0.245 55.785 56.048 -0.030 0.000 1.453 140 H CB 0.326 30.074 29.762 -0.023 0.000 1.462 140 H HN 0.863 nan 8.280 nan 0.000 0.480 141 G N 0.820 109.656 108.800 0.059 0.000 2.320 141 G HA2 0.314 4.274 3.960 -0.001 0.000 0.296 141 G HA3 0.314 4.274 3.960 -0.001 0.000 0.296 141 G C -1.735 173.153 174.900 -0.020 0.000 1.306 141 G CA -0.750 44.357 45.100 0.011 0.000 0.836 141 G HN 0.440 nan 8.290 nan 0.000 0.517 142 V N 0.948 120.840 119.914 -0.036 0.000 2.398 142 V HA 0.576 4.696 4.120 -0.001 0.000 0.286 142 V C 0.077 176.143 176.094 -0.046 0.000 1.026 142 V CA -0.705 61.569 62.300 -0.042 0.000 0.868 142 V CB 1.463 33.254 31.823 -0.053 0.000 0.982 142 V HN 0.644 nan 8.190 nan 0.000 0.443 143 L N 6.884 128.083 121.223 -0.041 0.000 2.280 143 L HA 0.677 5.016 4.340 -0.001 0.000 0.287 143 L C -0.450 176.393 176.870 -0.046 0.000 1.023 143 L CA -0.355 54.458 54.840 -0.046 0.000 0.819 143 L CB 1.544 43.580 42.059 -0.038 0.000 1.212 143 L HN 0.656 nan 8.230 nan 0.000 0.420 144 V N 0.754 120.631 119.914 -0.062 0.000 3.046 144 V HA 0.610 4.730 4.120 -0.001 0.000 0.316 144 V C -0.874 175.180 176.094 -0.067 0.000 1.104 144 V CA -0.892 61.370 62.300 -0.063 0.000 1.006 144 V CB 2.149 33.921 31.823 -0.084 0.000 1.058 144 V HN 0.710 nan 8.190 nan 0.000 0.440 145 D N 1.479 121.848 120.400 -0.052 0.000 2.441 145 D HA 0.467 5.107 4.640 -0.001 0.000 0.231 145 D C -0.720 175.541 176.300 -0.066 0.000 1.073 145 D CA -0.305 53.670 54.000 -0.042 0.000 0.850 145 D CB 0.807 41.602 40.800 -0.008 0.000 1.062 145 D HN 0.633 nan 8.370 nan 0.000 0.524 146 I N 4.188 124.673 120.570 -0.142 0.000 2.339 146 I HA 0.210 4.379 4.170 -0.001 0.000 0.290 146 I C 0.019 176.080 176.117 -0.093 0.000 0.994 146 I CA -0.940 60.155 61.300 -0.342 0.000 1.191 146 I CB 0.837 38.523 38.000 -0.524 0.000 1.343 146 I HN 0.425 nan 8.210 nan 0.000 0.458 147 Y N 5.231 125.580 120.300 0.082 0.000 3.396 147 Y HA -0.320 4.230 4.550 -0.000 0.000 0.214 147 Y C 1.618 177.549 175.900 0.051 0.000 1.203 147 Y CA 0.638 58.788 58.100 0.083 0.000 1.401 147 Y CB -1.493 36.999 38.460 0.054 0.000 1.409 147 Y HN 1.016 nan 8.280 nan 0.000 0.594 148 G N -0.483 108.405 108.800 0.148 0.000 2.268 148 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.240 148 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.240 148 G C 0.096 175.040 174.900 0.073 0.000 1.010 148 G CA 0.061 45.222 45.100 0.101 0.000 0.618 148 G HN 0.506 nan 8.290 nan 0.000 0.516 149 L N 2.212 123.480 121.223 0.075 0.000 2.290 149 L HA 0.645 4.985 4.340 -0.001 0.000 0.284 149 L C 1.049 177.903 176.870 -0.026 0.000 1.078 149 L CA -0.131 54.734 54.840 0.041 0.000 0.815 149 L CB 0.821 42.924 42.059 0.074 0.000 1.162 149 L HN 0.246 nan 8.230 nan 0.000 0.435 150 G N 4.924 113.698 108.800 -0.044 0.000 2.358 150 G HA2 0.453 4.412 3.960 -0.001 0.000 0.273 150 G HA3 0.453 4.412 3.960 -0.001 0.000 0.273 150 G C -0.827 174.004 174.900 -0.116 0.000 1.215 150 G CA -0.264 44.794 45.100 -0.070 0.000 0.910 150 G HN 0.448 nan 8.290 nan 0.000 0.467 151 V N 3.670 123.515 119.914 -0.115 0.000 2.588 151 V HA 0.394 4.514 4.120 -0.001 0.000 0.304 151 V C -0.492 175.539 176.094 -0.104 0.000 1.042 151 V CA -0.892 61.328 62.300 -0.134 0.000 0.877 151 V CB 1.779 33.518 31.823 -0.140 0.000 0.996 151 V HN 0.668 nan 8.190 nan 0.000 0.425 152 L N 6.161 127.326 121.223 -0.097 0.000 2.280 152 L HA 0.630 4.970 4.340 -0.001 0.000 0.287 152 L C -0.494 176.340 176.870 -0.060 0.000 1.023 152 L CA 0.179 54.976 54.840 -0.070 0.000 0.819 152 L CB 1.005 43.027 42.059 -0.062 0.000 1.212 152 L HN 0.543 nan 8.230 nan 0.000 0.420 153 I N 4.759 125.293 120.570 -0.060 0.000 2.325 153 I HA 0.387 4.557 4.170 -0.001 0.000 0.291 153 I C 0.453 176.538 176.117 -0.054 0.000 1.019 153 I CA -0.089 61.172 61.300 -0.065 0.000 1.302 153 I CB 1.271 39.222 38.000 -0.080 0.000 1.401 153 I HN 0.717 nan 8.210 nan 0.000 0.485 154 T N 2.049 116.574 114.554 -0.049 0.000 2.930 154 T HA 0.971 5.320 4.350 -0.001 0.000 0.290 154 T C -0.121 174.456 174.700 -0.205 0.000 1.052 154 T CA -0.600 61.484 62.100 -0.027 0.000 1.017 154 T CB 2.292 71.240 68.868 0.133 0.000 1.137 154 T HN 0.879 nan 8.240 nan 0.000 0.511 155 G N 0.563 109.252 108.800 -0.185 0.000 2.335 155 G HA2 0.434 4.394 3.960 -0.001 0.000 0.291 155 G HA3 0.434 4.394 3.960 -0.001 0.000 0.291 155 G C -1.337 173.485 174.900 -0.130 0.000 1.261 155 G CA -0.383 44.530 45.100 -0.311 0.000 0.871 155 G HN 0.651 nan 8.290 nan 0.000 0.491 156 D N -0.649 119.661 120.400 -0.150 0.000 2.714 156 D HA 0.410 5.050 4.640 -0.001 0.000 0.259 156 D C 1.853 178.097 176.300 -0.095 0.000 1.242 156 D CA 1.422 55.378 54.000 -0.074 0.000 1.106 156 D CB -0.028 40.748 40.800 -0.040 0.000 0.931 156 D HN 0.905 nan 8.370 nan 0.000 0.231 157 S N -1.906 113.726 115.700 -0.113 0.000 2.227 157 S HA 0.138 4.607 4.470 -0.001 0.000 0.267 157 S C 1.827 176.354 174.600 -0.121 0.000 0.987 157 S CA 0.486 58.620 58.200 -0.110 0.000 1.448 157 S CB -0.428 62.742 63.200 -0.049 0.000 1.118 157 S HN 0.327 nan 8.310 nan 0.000 0.555 158 G N 2.772 111.516 108.800 -0.092 0.000 2.479 158 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.220 158 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.220 158 G C 1.472 176.182 174.900 -0.317 0.000 1.115 158 G CA 1.557 46.639 45.100 -0.030 0.000 0.757 158 G HN 1.135 nan 8.290 nan 0.000 0.560 159 V N -1.611 117.883 119.914 -0.700 0.000 2.358 159 V HA 0.327 4.446 4.120 -0.001 0.000 0.246 159 V C 1.932 177.611 176.094 -0.693 0.000 1.047 159 V CA 1.171 62.638 62.300 -1.389 0.000 1.035 159 V CB -1.256 30.005 31.823 -0.937 0.000 0.658 159 V HN 1.386 nan 8.190 nan 0.000 0.452 160 G N 0.780 109.379 108.800 -0.335 0.000 2.291 160 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.271 160 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.271 160 G C 0.356 175.173 174.900 -0.140 0.000 1.099 160 G CA 0.606 45.608 45.100 -0.164 0.000 0.919 160 G HN 0.604 nan 8.290 nan 0.000 0.496 161 K N 0.118 120.425 120.400 -0.155 0.000 2.077 161 K HA -0.171 4.148 4.320 -0.001 0.000 0.213 161 K C 2.690 179.243 176.600 -0.078 0.000 1.051 161 K CA 2.191 58.408 56.287 -0.117 0.000 0.929 161 K CB -0.257 32.179 32.500 -0.107 0.000 0.715 161 K HN 0.404 nan 8.250 nan 0.000 0.451 162 S N 0.358 116.020 115.700 -0.064 0.000 2.395 162 S HA -0.103 4.367 4.470 -0.001 0.000 0.225 162 S C 1.903 176.484 174.600 -0.031 0.000 1.027 162 S CA 0.809 58.983 58.200 -0.043 0.000 0.965 162 S CB -0.043 63.136 63.200 -0.034 0.000 0.812 162 S HN 0.316 nan 8.310 nan 0.000 0.482 163 E N 0.850 121.033 120.200 -0.028 0.000 2.110 163 E HA -0.121 4.229 4.350 -0.001 0.000 0.193 163 E C 1.727 178.318 176.600 -0.015 0.000 0.988 163 E CA 1.377 57.770 56.400 -0.011 0.000 0.804 163 E CB -0.018 29.680 29.700 -0.002 0.000 0.745 163 E HN 0.414 nan 8.360 nan 0.000 0.458 164 T N 0.487 115.025 114.554 -0.028 0.000 2.777 164 T HA -0.143 4.207 4.350 -0.001 0.000 0.266 164 T C 1.890 176.564 174.700 -0.043 0.000 1.040 164 T CA 1.097 63.179 62.100 -0.030 0.000 1.141 164 T CB -0.363 68.482 68.868 -0.039 0.000 0.868 164 T HN 0.307 nan 8.240 nan 0.000 0.444 165 A N 1.651 124.439 122.820 -0.053 0.000 1.884 165 A HA -0.138 4.182 4.320 -0.001 0.000 0.219 165 A C 2.245 179.779 177.584 -0.083 0.000 1.197 165 A CA 1.585 53.584 52.037 -0.063 0.000 0.637 165 A CB -1.029 17.938 19.000 -0.055 0.000 0.827 165 A HN 0.363 nan 8.150 nan 0.000 0.450 166 L N -0.240 120.944 121.223 -0.066 0.000 2.017 166 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 166 L C 2.354 179.156 176.870 -0.113 0.000 1.073 166 L CA 2.523 57.310 54.840 -0.088 0.000 0.745 166 L CB -0.916 41.141 42.059 -0.003 0.000 0.894 166 L HN 0.637 nan 8.230 nan 0.000 0.432 167 E N -1.015 119.154 120.200 -0.052 0.000 2.204 167 E HA -0.217 4.132 4.350 -0.001 0.000 0.195 167 E C 2.194 178.764 176.600 -0.051 0.000 0.990 167 E CA 0.943 57.321 56.400 -0.037 0.000 0.821 167 E CB -0.050 29.646 29.700 -0.008 0.000 0.750 167 E HN 0.520 nan 8.360 nan 0.000 0.477 168 L N -0.098 121.095 121.223 -0.050 0.000 2.179 168 L HA -0.074 4.266 4.340 -0.001 0.000 0.208 168 L C 2.571 179.400 176.870 -0.068 0.000 1.096 168 L CA 0.573 55.425 54.840 0.019 0.000 0.779 168 L CB -0.291 41.783 42.059 0.026 0.000 0.922 168 L HN 0.164 nan 8.230 nan 0.000 0.443 169 V N -1.932 117.852 119.914 -0.217 0.000 2.515 169 V HA -0.209 3.910 4.120 -0.001 0.000 0.250 169 V C 2.251 178.065 176.094 -0.466 0.000 1.058 169 V CA 1.322 63.383 62.300 -0.398 0.000 1.064 169 V CB -0.449 31.030 31.823 -0.574 0.000 0.675 169 V HN 0.436 nan 8.190 nan 0.000 0.461 170 Q N 0.576 120.153 119.800 -0.371 0.000 2.364 170 Q HA -0.090 4.249 4.340 -0.001 0.000 0.209 170 Q C 2.067 177.982 176.000 -0.141 0.000 0.977 170 Q CA 1.441 57.143 55.803 -0.168 0.000 0.885 170 Q CB -0.143 28.583 28.738 -0.019 0.000 0.941 170 Q HN 0.727 nan 8.270 nan 0.000 0.464 171 R N -1.619 118.757 120.500 -0.206 0.000 2.397 171 R HA 0.194 4.534 4.340 -0.001 0.000 0.241 171 R C 0.972 177.004 176.300 -0.446 0.000 0.914 171 R CA 0.526 56.489 56.100 -0.229 0.000 1.071 171 R CB 0.893 31.113 30.300 -0.133 0.000 1.116 171 R HN 0.242 nan 8.270 nan 0.000 0.524 172 G N 0.454 108.977 108.800 -0.461 0.000 2.192 172 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.193 172 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.193 172 G C 0.048 174.609 174.900 -0.565 0.000 0.999 172 G CA -0.533 44.288 45.100 -0.465 0.000 0.659 172 G HN 0.291 nan 8.290 nan 0.000 0.503 173 H N -0.178 118.769 119.070 -0.205 0.000 2.437 173 H HA 0.752 5.308 4.556 -0.001 0.000 0.338 173 H C 0.372 175.601 175.328 -0.164 0.000 1.495 173 H CA -0.077 55.847 56.048 -0.206 0.000 1.453 173 H CB 0.667 30.281 29.762 -0.246 0.000 1.707 173 H HN 0.149 nan 8.280 nan 0.000 0.655 174 R N 0.364 120.867 120.500 0.005 0.000 2.494 174 R HA 0.262 4.601 4.340 -0.001 0.000 0.305 174 R C -0.990 175.290 176.300 -0.034 0.000 0.959 174 R CA -0.891 55.190 56.100 -0.033 0.000 0.864 174 R CB 1.258 31.551 30.300 -0.011 0.000 1.159 174 R HN 0.296 nan 8.270 nan 0.000 0.446 175 L N 4.165 125.362 121.223 -0.043 0.000 2.319 175 L HA 0.305 4.645 4.340 -0.001 0.000 0.280 175 L C -0.054 176.823 176.870 0.013 0.000 1.099 175 L CA 0.509 55.334 54.840 -0.023 0.000 0.828 175 L CB 0.775 42.819 42.059 -0.025 0.000 1.150 175 L HN 0.779 nan 8.230 nan 0.000 0.442 176 I N 4.311 124.885 120.570 0.007 0.000 3.039 176 I HA 0.435 4.604 4.170 -0.001 0.000 0.270 176 I C 0.467 176.597 176.117 0.022 0.000 1.150 176 I CA 0.830 62.144 61.300 0.023 0.000 1.448 176 I CB -0.088 37.916 38.000 0.007 0.000 1.197 176 I HN 0.707 nan 8.210 nan 0.000 0.450 177 A N -0.040 122.782 122.820 0.004 0.000 2.513 177 A HA 0.547 4.867 4.320 -0.001 0.000 0.296 177 A C -1.628 175.948 177.584 -0.013 0.000 1.052 177 A CA -0.569 51.467 52.037 -0.001 0.000 0.714 177 A CB 0.911 19.907 19.000 -0.006 0.000 1.279 177 A HN 0.045 nan 8.150 nan 0.000 0.397 178 D N 1.486 121.879 120.400 -0.012 0.000 2.193 178 D HA 0.521 5.161 4.640 -0.001 0.000 0.249 178 D C 0.515 176.792 176.300 -0.038 0.000 1.034 178 D CA 0.641 54.626 54.000 -0.024 0.000 0.902 178 D CB 0.910 41.700 40.800 -0.017 0.000 1.182 178 D HN 0.494 nan 8.370 nan 0.000 0.436 179 D N 0.352 120.722 120.400 -0.050 0.000 4.005 179 D HA -0.268 4.372 4.640 -0.001 0.000 0.222 179 D C 0.013 176.252 176.300 -0.101 0.000 1.463 179 D CA 1.510 55.462 54.000 -0.080 0.000 2.312 179 D CB -0.499 40.241 40.800 -0.100 0.000 1.269 179 D HN 0.376 nan 8.370 nan 0.000 0.416 180 R N -0.399 120.053 120.500 -0.081 0.000 2.621 180 R HA 0.703 5.042 4.340 -0.001 0.000 0.292 180 R C -0.998 175.288 176.300 -0.024 0.000 0.969 180 R CA -0.573 55.489 56.100 -0.063 0.000 0.887 180 R CB 2.566 32.818 30.300 -0.080 0.000 1.180 180 R HN -0.045 nan 8.270 nan 0.000 0.450 181 V N 2.584 122.496 119.914 -0.003 0.000 2.482 181 V HA 0.282 4.401 4.120 -0.001 0.000 0.295 181 V C -0.927 175.168 176.094 0.001 0.000 1.026 181 V CA -1.042 61.255 62.300 -0.004 0.000 0.856 181 V CB 1.933 33.748 31.823 -0.012 0.000 1.001 181 V HN 0.640 nan 8.190 nan 0.000 0.424 182 D N 3.821 124.231 120.400 0.016 0.000 2.339 182 D HA 0.353 4.993 4.640 -0.001 0.000 0.256 182 D C 0.079 176.409 176.300 0.050 0.000 1.214 182 D CA 0.331 54.357 54.000 0.042 0.000 0.877 182 D CB 1.532 42.379 40.800 0.078 0.000 1.111 182 D HN 0.530 nan 8.370 nan 0.000 0.478 183 V N 1.437 121.356 119.914 0.008 0.000 2.630 183 V HA 0.802 4.922 4.120 -0.001 0.000 0.305 183 V C -0.710 175.465 176.094 0.136 0.000 1.046 183 V CA -0.848 61.439 62.300 -0.022 0.000 0.934 183 V CB 1.093 32.834 31.823 -0.136 0.000 1.003 183 V HN 0.435 nan 8.190 nan 0.000 0.451 184 Y N 0.793 121.171 120.300 0.130 0.000 2.553 184 Y HA 0.711 5.261 4.550 -0.001 0.000 0.347 184 Y C -0.395 175.690 175.900 0.309 0.000 1.019 184 Y CA -1.397 56.907 58.100 0.341 0.000 1.032 184 Y CB 1.754 40.358 38.460 0.242 0.000 1.284 184 Y HN 0.793 nan 8.280 nan 0.000 0.466 185 Q N 2.475 122.583 119.800 0.513 0.000 2.304 185 Q HA 0.149 4.489 4.340 -0.001 0.000 0.260 185 Q C 0.549 176.679 176.000 0.218 0.000 0.965 185 Q CA 0.028 55.971 55.803 0.232 0.000 0.898 185 Q CB 1.356 30.150 28.738 0.093 0.000 1.196 185 Q HN 0.937 nan 8.270 nan 0.000 0.402 186 Q N 2.676 122.541 119.800 0.109 0.000 2.378 186 Q HA 0.124 4.464 4.340 -0.001 0.000 0.229 186 Q C -0.750 175.298 176.000 0.080 0.000 0.882 186 Q CA 0.878 56.768 55.803 0.145 0.000 0.936 186 Q CB 0.622 29.423 28.738 0.106 0.000 1.092 186 Q HN 0.781 nan 8.270 nan 0.000 0.535 187 D N -1.872 118.558 120.400 0.051 0.000 3.010 187 D HA 0.011 4.651 4.640 -0.001 0.000 0.353 187 D C 0.105 176.421 176.300 0.027 0.000 1.415 187 D CA -0.551 53.469 54.000 0.033 0.000 0.864 187 D CB -0.119 40.700 40.800 0.032 0.000 1.445 187 D HN -0.139 nan 8.370 nan 0.000 0.516 188 E N -0.995 119.217 120.200 0.021 0.000 2.204 188 E HA -0.121 4.228 4.350 -0.001 0.000 0.195 188 E C 0.682 177.298 176.600 0.027 0.000 0.990 188 E CA 1.409 57.821 56.400 0.020 0.000 0.821 188 E CB 0.148 29.857 29.700 0.016 0.000 0.750 188 E HN 0.529 nan 8.360 nan 0.000 0.477 189 Q N -0.604 119.213 119.800 0.029 0.000 2.023 189 Q HA 0.135 4.474 4.340 -0.001 0.000 0.221 189 Q C -0.618 175.401 176.000 0.032 0.000 0.806 189 Q CA -0.114 55.709 55.803 0.034 0.000 1.052 189 Q CB 0.281 29.040 28.738 0.034 0.000 1.229 189 Q HN -0.178 nan 8.270 nan 0.000 0.440 190 T N 2.146 116.715 114.554 0.026 0.000 2.824 190 T HA 0.619 4.969 4.350 -0.001 0.000 0.282 190 T C -0.467 174.227 174.700 -0.011 0.000 0.993 190 T CA -0.417 61.688 62.100 0.009 0.000 0.967 190 T CB 1.378 70.252 68.868 0.009 0.000 0.960 190 T HN 0.148 nan 8.240 nan 0.000 0.441 191 I N 3.182 123.726 120.570 -0.043 0.000 2.474 191 I HA 0.466 4.635 4.170 -0.001 0.000 0.294 191 I C -0.199 175.797 176.117 -0.200 0.000 1.005 191 I CA -0.909 60.331 61.300 -0.099 0.000 1.113 191 I CB 1.958 39.920 38.000 -0.063 0.000 1.289 191 I HN 0.340 nan 8.210 nan 0.000 0.436 192 V N 4.788 124.444 119.914 -0.430 0.000 2.472 192 V HA 0.721 4.840 4.120 -0.001 0.000 0.290 192 V C 0.561 176.423 176.094 -0.387 0.000 1.037 192 V CA -0.466 61.548 62.300 -0.477 0.000 0.908 192 V CB 1.788 33.198 31.823 -0.687 0.000 0.985 192 V HN 0.933 nan 8.190 nan 0.000 0.454 193 G N 2.295 110.986 108.800 -0.180 0.000 2.432 193 G HA2 0.852 4.811 3.960 -0.001 0.000 0.331 193 G HA3 0.852 4.811 3.960 -0.001 0.000 0.331 193 G C -0.795 174.095 174.900 -0.017 0.000 1.170 193 G CA -0.077 44.972 45.100 -0.085 0.000 0.943 193 G HN 1.178 nan 8.290 nan 0.000 0.483 194 A N -0.299 122.537 122.820 0.027 0.000 2.602 194 A HA 0.915 5.235 4.320 -0.001 0.000 0.290 194 A C -0.256 177.344 177.584 0.026 0.000 1.114 194 A CA -0.094 51.970 52.037 0.045 0.000 0.683 194 A CB 0.976 20.031 19.000 0.092 0.000 1.281 194 A HN 2.068 nan 8.150 nan 0.000 0.416 195 A N 0.828 123.656 122.820 0.013 0.000 2.316 195 A HA 0.735 5.055 4.320 -0.001 0.000 0.284 195 A C -2.610 174.971 177.584 -0.005 0.000 1.115 195 A CA -1.515 50.519 52.037 -0.004 0.000 0.812 195 A CB -0.414 18.574 19.000 -0.020 0.000 1.064 195 A HN 0.461 nan 8.150 nan 0.000 0.489 196 P HA 0.166 nan 4.420 nan 0.000 0.267 196 P C -2.039 175.244 177.300 -0.028 0.000 1.209 196 P CA -1.005 62.089 63.100 -0.010 0.000 0.763 196 P CB 0.257 31.949 31.700 -0.012 0.000 0.816 197 P HA -0.233 nan 4.420 nan 0.000 0.215 197 P C 1.504 178.773 177.300 -0.052 0.000 1.163 197 P CA 0.937 64.008 63.100 -0.048 0.000 0.894 197 P CB -0.300 31.379 31.700 -0.034 0.000 0.791 198 I N -1.452 119.097 120.570 -0.035 0.000 2.367 198 I HA -0.232 3.937 4.170 -0.001 0.000 0.256 198 I C 1.691 177.787 176.117 -0.035 0.000 1.132 198 I CA 1.729 63.010 61.300 -0.031 0.000 1.397 198 I CB -0.623 37.364 38.000 -0.021 0.000 1.074 198 I HN -0.090 nan 8.210 nan 0.000 0.435 199 L N -1.151 120.048 121.223 -0.040 0.000 2.616 199 L HA 0.187 4.526 4.340 -0.001 0.000 0.229 199 L C 1.154 177.995 176.870 -0.047 0.000 1.110 199 L CA -0.118 54.701 54.840 -0.035 0.000 0.884 199 L CB -0.266 41.775 42.059 -0.029 0.000 1.115 199 L HN 0.015 nan 8.230 nan 0.000 0.481 200 S N 0.187 115.828 115.700 -0.099 0.000 2.702 200 S HA -0.134 4.336 4.470 -0.001 0.000 0.314 200 S C 0.932 175.421 174.600 -0.185 0.000 1.244 200 S CA 0.209 58.286 58.200 -0.205 0.000 1.058 200 S CB -0.223 62.778 63.200 -0.332 0.000 0.783 200 S HN 0.566 nan 8.310 nan 0.000 0.503 201 H N 0.226 119.303 119.070 0.012 0.000 3.631 201 H HA -0.174 4.381 4.556 -0.002 0.000 0.202 201 H C -0.143 175.199 175.328 0.022 0.000 1.029 201 H CA 1.274 57.334 56.048 0.020 0.000 1.208 201 H CB -2.114 27.664 29.762 0.025 0.000 1.124 201 H HN 0.527 nan 8.280 nan 0.000 0.329 202 L N 0.640 121.927 121.223 0.106 0.000 2.334 202 L HA 0.554 4.893 4.340 -0.001 0.000 0.277 202 L C 0.465 177.363 176.870 0.047 0.000 1.075 202 L CA -0.421 54.459 54.840 0.067 0.000 0.804 202 L CB 1.882 43.962 42.059 0.034 0.000 1.174 202 L HN 0.078 nan 8.230 nan 0.000 0.438 203 L N 2.879 124.128 121.223 0.043 0.000 2.470 203 L HA 0.415 4.754 4.340 -0.001 0.000 0.268 203 L C -0.851 176.031 176.870 0.021 0.000 0.964 203 L CA -0.358 54.499 54.840 0.029 0.000 0.839 203 L CB 2.276 44.360 42.059 0.041 0.000 1.276 203 L HN 0.607 nan 8.230 nan 0.000 0.403 204 E N 5.277 125.480 120.200 0.005 0.000 2.174 204 E HA 0.300 4.650 4.350 -0.001 0.000 0.282 204 E C -1.165 175.436 176.600 0.001 0.000 0.992 204 E CA -0.683 55.718 56.400 0.001 0.000 0.803 204 E CB 1.329 31.023 29.700 -0.011 0.000 1.090 204 E HN 0.452 nan 8.360 nan 0.000 0.396 205 I N 5.415 125.990 120.570 0.008 0.000 2.557 205 I HA 0.190 4.360 4.170 -0.001 0.000 0.277 205 I C -0.292 175.829 176.117 0.005 0.000 1.106 205 I CA -0.820 60.485 61.300 0.008 0.000 1.180 205 I CB 0.423 38.435 38.000 0.020 0.000 1.392 205 I HN 0.466 nan 8.210 nan 0.000 0.506 206 R N 3.772 124.272 120.500 0.000 0.000 3.588 206 R HA 0.144 4.483 4.340 -0.001 0.000 0.321 206 R C 1.258 177.561 176.300 0.005 0.000 0.664 206 R CA 0.967 57.067 56.100 0.001 0.000 1.038 206 R CB -0.594 29.705 30.300 -0.002 0.000 0.907 206 R HN 0.889 nan 8.270 nan 0.000 0.358 207 G N 1.387 110.191 108.800 0.005 0.000 3.382 207 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.214 207 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.214 207 G C 0.158 175.062 174.900 0.006 0.000 1.025 207 G CA 0.022 45.126 45.100 0.007 0.000 0.869 207 G HN 0.465 nan 8.290 nan 0.000 0.458 208 L N -2.187 119.039 121.223 0.006 0.000 3.606 208 L HA 0.717 5.057 4.340 -0.001 0.000 0.336 208 L C 0.987 177.859 176.870 0.005 0.000 1.300 208 L CA 0.488 55.331 54.840 0.005 0.000 1.050 208 L CB 0.276 42.338 42.059 0.005 0.000 1.439 208 L HN 1.696 nan 8.230 nan 0.000 0.621 209 G N 1.299 110.101 108.800 0.005 0.000 2.539 209 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.256 209 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.256 209 G C -0.202 174.703 174.900 0.008 0.000 1.233 209 G CA 0.114 45.217 45.100 0.004 0.000 0.936 209 G HN 0.371 nan 8.290 nan 0.000 0.571 210 I N 1.875 122.449 120.570 0.008 0.000 2.385 210 I HA 0.588 4.757 4.170 -0.001 0.000 0.294 210 I C 0.932 177.060 176.117 0.019 0.000 0.988 210 I CA -0.543 60.765 61.300 0.012 0.000 1.265 210 I CB 1.109 39.114 38.000 0.009 0.000 1.388 210 I HN 0.746 nan 8.210 nan 0.000 0.480 211 I N 1.393 121.981 120.570 0.031 0.000 3.002 211 I HA 0.568 4.738 4.170 -0.001 0.000 0.310 211 I C -1.074 175.076 176.117 0.054 0.000 1.087 211 I CA -0.764 60.557 61.300 0.037 0.000 1.017 211 I CB 2.520 40.546 38.000 0.044 0.000 1.226 211 I HN 0.371 nan 8.210 nan 0.000 0.443 212 D N 3.516 123.946 120.400 0.050 0.000 2.412 212 D HA 0.279 4.919 4.640 -0.001 0.000 0.224 212 D C 0.633 176.976 176.300 0.072 0.000 1.093 212 D CA -0.397 53.645 54.000 0.071 0.000 0.850 212 D CB 1.968 42.803 40.800 0.058 0.000 1.046 212 D HN 0.441 nan 8.370 nan 0.000 0.507 213 V N 4.781 124.764 119.914 0.114 0.000 2.548 213 V HA -0.215 3.904 4.120 -0.001 0.000 0.249 213 V C 2.387 178.562 176.094 0.135 0.000 1.055 213 V CA 1.719 64.133 62.300 0.191 0.000 1.065 213 V CB -0.557 31.358 31.823 0.153 0.000 0.681 213 V HN 0.628 nan 8.190 nan 0.000 0.462 214 M N 1.380 120.952 119.600 -0.047 0.000 2.067 214 M HA -0.206 4.273 4.480 -0.001 0.000 0.260 214 M C 1.825 178.093 176.300 -0.054 0.000 1.069 214 M CA 2.420 57.635 55.300 -0.141 0.000 1.117 214 M CB -0.752 31.596 32.600 -0.420 0.000 1.334 214 M HN 0.412 nan 8.290 nan 0.000 0.407 215 N N 0.078 118.752 118.700 -0.044 0.000 2.272 215 N HA -0.128 4.612 4.740 -0.001 0.000 0.185 215 N C 1.538 176.990 175.510 -0.096 0.000 1.014 215 N CA 1.565 54.584 53.050 -0.051 0.000 0.870 215 N CB -0.338 38.127 38.487 -0.036 0.000 0.975 215 N HN 0.421 nan 8.380 nan 0.000 0.433 216 L N -1.426 119.715 121.223 -0.136 0.000 2.249 216 L HA 0.120 4.459 4.340 -0.001 0.000 0.207 216 L C 0.903 177.442 176.870 -0.551 0.000 1.090 216 L CA 0.827 55.441 54.840 -0.376 0.000 0.802 216 L CB -0.034 41.702 42.059 -0.539 0.000 0.947 216 L HN 0.145 nan 8.230 nan 0.000 0.453 217 F N -0.510 119.411 119.950 -0.049 0.000 2.746 217 F HA 0.435 4.962 4.527 -0.001 0.000 0.313 217 F C 1.418 177.183 175.800 -0.057 0.000 1.095 217 F CA 0.285 58.255 58.000 -0.050 0.000 1.224 217 F CB 0.508 39.477 39.000 -0.052 0.000 1.060 217 F HN 0.097 nan 8.300 nan 0.000 0.584 218 G N 0.981 109.829 108.800 0.080 0.000 2.698 218 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.225 218 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.225 218 G C 0.753 175.653 174.900 0.000 0.000 1.345 218 G CA -0.349 44.760 45.100 0.015 0.000 0.871 218 G HN 0.433 nan 8.290 nan 0.000 0.540 219 A N -0.751 122.061 122.820 -0.014 0.000 2.067 219 A HA 0.438 4.758 4.320 -0.001 0.000 0.217 219 A C 2.518 180.094 177.584 -0.014 0.000 1.156 219 A CA 2.162 54.184 52.037 -0.026 0.000 0.683 219 A CB -0.484 18.507 19.000 -0.014 0.000 0.808 219 A HN 2.289 nan 8.150 nan 0.000 0.455 220 G N -1.549 107.249 108.800 -0.003 0.000 3.088 220 G HA2 0.335 4.295 3.960 -0.001 0.000 0.212 220 G HA3 0.335 4.295 3.960 -0.001 0.000 0.212 220 G C 0.883 175.771 174.900 -0.019 0.000 1.173 220 G CA 0.768 45.864 45.100 -0.006 0.000 0.779 220 G HN 0.678 nan 8.290 nan 0.000 0.540 221 A N -0.362 122.447 122.820 -0.019 0.000 2.431 221 A HA 0.602 4.921 4.320 -0.001 0.000 0.239 221 A C 0.564 178.116 177.584 -0.052 0.000 1.230 221 A CA 0.659 52.665 52.037 -0.050 0.000 0.928 221 A CB 0.324 19.304 19.000 -0.034 0.000 1.006 221 A HN 0.781 nan 8.150 nan 0.000 0.520 222 V N -3.285 116.609 119.914 -0.035 0.000 3.078 222 V HA 0.871 4.990 4.120 -0.001 0.000 0.311 222 V C -0.832 175.282 176.094 0.033 0.000 1.138 222 V CA -1.176 61.120 62.300 -0.006 0.000 1.007 222 V CB 1.813 33.593 31.823 -0.071 0.000 1.045 222 V HN 0.300 nan 8.190 nan 0.000 0.432 223 R N 0.619 121.164 120.500 0.074 0.000 2.604 223 R HA 0.373 4.713 4.340 -0.001 0.000 0.270 223 R C 0.750 177.101 176.300 0.085 0.000 1.052 223 R CA 0.150 56.291 56.100 0.069 0.000 0.902 223 R CB 2.448 32.771 30.300 0.039 0.000 1.233 223 R HN 1.067 nan 8.270 nan 0.000 0.455 224 E N 1.298 121.546 120.200 0.079 0.000 2.158 224 E HA -0.060 4.289 4.350 -0.001 0.000 0.191 224 E C -0.426 176.206 176.600 0.053 0.000 0.982 224 E CA 1.093 57.533 56.400 0.067 0.000 0.823 224 E CB 0.206 29.941 29.700 0.059 0.000 0.766 224 E HN 0.619 nan 8.360 nan 0.000 0.468 225 D N -1.480 118.950 120.400 0.049 0.000 2.664 225 D HA 0.436 5.076 4.640 -0.001 0.000 0.292 225 D C -0.901 175.411 176.300 0.020 0.000 1.214 225 D CA -0.706 53.318 54.000 0.040 0.000 0.932 225 D CB 1.783 42.622 40.800 0.065 0.000 1.420 225 D HN -0.011 nan 8.370 nan 0.000 0.471 226 T N -1.361 113.191 114.554 -0.004 0.000 2.830 226 T HA 0.567 4.917 4.350 -0.001 0.000 0.322 226 T C -1.041 173.633 174.700 -0.045 0.000 1.501 226 T CA -0.309 61.783 62.100 -0.014 0.000 1.036 226 T CB 0.987 69.845 68.868 -0.016 0.000 1.379 226 T HN 0.813 nan 8.240 nan 0.000 0.493 227 T N 1.516 116.046 114.554 -0.040 0.000 2.898 227 T HA 0.605 4.954 4.350 -0.001 0.000 0.301 227 T C 0.314 174.976 174.700 -0.064 0.000 1.049 227 T CA -0.610 61.453 62.100 -0.061 0.000 1.095 227 T CB 0.062 68.912 68.868 -0.030 0.000 0.976 227 T HN 0.534 nan 8.240 nan 0.000 0.539 228 I N 2.795 123.317 120.570 -0.080 0.000 2.330 228 I HA 0.181 4.350 4.170 -0.001 0.000 0.286 228 I C 0.852 176.909 176.117 -0.100 0.000 1.025 228 I CA -0.598 60.647 61.300 -0.092 0.000 1.197 228 I CB 1.429 39.372 38.000 -0.095 0.000 1.358 228 I HN 0.754 nan 8.210 nan 0.000 0.467 229 S N 5.500 121.113 115.700 -0.145 0.000 2.478 229 S HA 0.179 4.649 4.470 -0.001 0.000 0.222 229 S C 0.110 174.444 174.600 -0.444 0.000 1.008 229 S CA 0.288 58.353 58.200 -0.225 0.000 0.928 229 S CB 0.106 63.165 63.200 -0.234 0.000 0.781 229 S HN 0.495 nan 8.310 nan 0.000 0.518 230 L N 0.614 121.609 121.223 -0.379 0.000 2.611 230 L HA 0.523 4.862 4.340 -0.001 0.000 0.260 230 L C -2.003 174.737 176.870 -0.216 0.000 0.924 230 L CA -0.369 54.221 54.840 -0.416 0.000 0.901 230 L CB 1.296 42.967 42.059 -0.646 0.000 1.369 230 L HN -0.021 nan 8.230 nan 0.000 0.415 231 I N 4.977 125.463 120.570 -0.139 0.000 2.336 231 I HA 0.516 4.686 4.170 -0.001 0.000 0.292 231 I C -0.615 175.479 176.117 -0.040 0.000 0.991 231 I CA -0.842 60.415 61.300 -0.071 0.000 1.227 231 I CB 1.826 39.806 38.000 -0.033 0.000 1.366 231 I HN 0.278 nan 8.210 nan 0.000 0.466 232 V N 5.833 125.728 119.914 -0.031 0.000 2.313 232 V HA 0.189 4.309 4.120 -0.001 0.000 0.278 232 V C -0.482 175.622 176.094 0.017 0.000 1.017 232 V CA -0.606 61.690 62.300 -0.008 0.000 0.823 232 V CB 0.935 32.735 31.823 -0.039 0.000 1.010 232 V HN 0.605 nan 8.190 nan 0.000 0.443 233 H N 5.478 124.537 119.070 -0.018 0.000 2.556 233 H HA 0.563 5.119 4.556 -0.001 0.000 0.310 233 H C -0.603 174.730 175.328 0.008 0.000 1.057 233 H CA -0.437 55.605 56.048 -0.010 0.000 1.264 233 H CB 0.878 30.638 29.762 -0.003 0.000 1.404 233 H HN 0.579 nan 8.280 nan 0.000 0.462 234 L N 4.943 125.878 121.223 -0.480 0.000 2.319 234 L HA 0.279 4.618 4.340 -0.001 0.000 0.280 234 L C 0.156 176.856 176.870 -0.283 0.000 1.099 234 L CA 0.009 54.687 54.840 -0.271 0.000 0.828 234 L CB 0.893 42.806 42.059 -0.243 0.000 1.150 234 L HN 0.703 nan 8.230 nan 0.000 0.442 235 E N 2.595 122.807 120.200 0.019 0.000 2.256 235 E HA 0.213 4.563 4.350 -0.001 0.000 0.268 235 E C -0.842 175.903 176.600 0.243 0.000 0.877 235 E CA -0.922 55.571 56.400 0.155 0.000 0.757 235 E CB 1.387 31.268 29.700 0.301 0.000 1.183 235 E HN 0.420 nan 8.360 nan 0.000 0.418 236 N N 3.344 122.197 118.700 0.256 0.000 2.440 236 N HA -0.034 4.705 4.740 -0.001 0.000 0.265 236 N C -1.218 174.497 175.510 0.341 0.000 1.239 236 N CA 0.143 53.393 53.050 0.333 0.000 0.909 236 N CB 0.254 38.903 38.487 0.270 0.000 1.066 236 N HN 0.491 nan 8.380 nan 0.000 0.474 237 W N 4.387 125.789 121.300 0.169 0.000 2.883 237 W HA -0.040 4.619 4.660 -0.001 0.000 0.416 237 W C 0.010 176.614 176.519 0.140 0.000 1.231 237 W CA -0.215 57.222 57.345 0.153 0.000 1.449 237 W CB -0.170 29.305 29.460 0.025 0.000 1.564 237 W HN 0.374 nan 8.180 nan 0.000 0.524 238 T N 3.471 118.300 114.554 0.459 0.000 2.824 238 T HA 0.258 4.608 4.350 -0.001 0.000 0.282 238 T C -1.788 173.080 174.700 0.281 0.000 0.993 238 T CA -2.096 60.246 62.100 0.402 0.000 0.967 238 T CB 1.817 70.809 68.868 0.206 0.000 0.960 238 T HN 0.007 nan 8.240 nan 0.000 0.441 239 P HA -0.091 nan 4.420 nan 0.000 0.224 239 P C -0.221 177.133 177.300 0.090 0.000 1.138 239 P CA 1.050 64.337 63.100 0.312 0.000 0.780 239 P CB -0.050 31.811 31.700 0.268 0.000 0.755 240 D N 1.450 121.871 120.400 0.035 0.000 2.274 240 D HA 0.146 4.786 4.640 -0.001 0.000 0.239 240 D C -0.106 176.099 176.300 -0.158 0.000 1.104 240 D CA -0.296 53.681 54.000 -0.039 0.000 0.840 240 D CB 0.756 41.550 40.800 -0.010 0.000 1.100 240 D HN 0.027 nan 8.370 nan 0.000 0.477 241 K N 0.636 120.912 120.400 -0.207 0.000 6.595 241 K HA -0.115 4.204 4.320 -0.001 0.000 0.817 241 K C 0.434 176.665 176.600 -0.614 0.000 2.257 241 K CA 0.109 56.177 56.287 -0.365 0.000 1.680 241 K CB -1.427 30.835 32.500 -0.396 0.000 2.220 241 K HN 0.682 nan 8.250 nan 0.000 0.275 242 T N -0.214 114.061 114.554 -0.465 0.000 3.051 242 T HA 0.634 4.983 4.350 -0.001 0.000 0.356 242 T C 0.361 174.598 174.700 -0.770 0.000 1.204 242 T CA -0.120 61.702 62.100 -0.463 0.000 0.990 242 T CB 0.311 69.099 68.868 -0.134 0.000 1.628 242 T HN 0.372 nan 8.240 nan 0.000 0.550 243 F N -1.030 118.842 119.950 -0.131 0.000 2.643 243 F HA 0.407 4.933 4.527 -0.001 0.000 0.314 243 F C -0.215 175.547 175.800 -0.063 0.000 1.096 243 F CA -1.342 56.592 58.000 -0.110 0.000 0.953 243 F CB 1.262 40.173 39.000 -0.148 0.000 1.345 243 F HN 0.469 nan 8.300 nan 0.000 0.468 244 D N 1.240 121.743 120.400 0.171 0.000 2.412 244 D HA 0.107 4.746 4.640 -0.001 0.000 0.257 244 D C 0.742 177.088 176.300 0.077 0.000 1.217 244 D CA 0.582 54.638 54.000 0.094 0.000 0.897 244 D CB 0.648 41.498 40.800 0.083 0.000 1.132 244 D HN 0.445 nan 8.370 nan 0.000 0.493 245 R N 2.717 123.247 120.500 0.049 0.000 2.250 245 R HA 0.218 4.557 4.340 -0.001 0.000 0.194 245 R C 0.556 176.843 176.300 -0.023 0.000 0.927 245 R CA -0.195 55.915 56.100 0.017 0.000 1.052 245 R CB 0.407 30.722 30.300 0.025 0.000 1.055 245 R HN 0.344 nan 8.270 nan 0.000 0.537 246 L N -0.544 120.682 121.223 0.006 0.000 2.448 246 L HA 0.322 4.662 4.340 -0.001 0.000 0.258 246 L C 1.369 178.249 176.870 0.017 0.000 1.104 246 L CA -0.252 54.590 54.840 0.004 0.000 0.800 246 L CB 0.945 43.045 42.059 0.067 0.000 1.241 246 L HN 0.109 nan 8.230 nan 0.000 0.472 247 G N -1.028 107.786 108.800 0.023 0.000 3.314 247 G HA2 0.005 3.964 3.960 -0.001 0.000 0.238 247 G HA3 0.005 3.964 3.960 -0.001 0.000 0.238 247 G C 1.130 176.057 174.900 0.045 0.000 1.184 247 G CA 0.168 45.290 45.100 0.036 0.000 0.806 247 G HN 0.643 nan 8.290 nan 0.000 0.536 248 S N 0.731 116.460 115.700 0.047 0.000 2.380 248 S HA -0.118 4.351 4.470 -0.001 0.000 0.229 248 S C 1.926 176.549 174.600 0.038 0.000 1.050 248 S CA 0.748 58.975 58.200 0.045 0.000 1.100 248 S CB -0.716 62.511 63.200 0.045 0.000 0.984 248 S HN 0.672 nan 8.310 nan 0.000 0.434 249 G N 0.768 109.591 108.800 0.039 0.000 2.469 249 G HA2 0.113 4.072 3.960 -0.001 0.000 0.229 249 G HA3 0.113 4.072 3.960 -0.001 0.000 0.229 249 G C -0.109 174.816 174.900 0.041 0.000 1.222 249 G CA -0.099 45.022 45.100 0.036 0.000 0.861 249 G HN 0.492 nan 8.290 nan 0.000 0.538 250 E N 0.636 120.857 120.200 0.034 0.000 4.120 250 E HA 0.084 4.434 4.350 -0.001 0.000 0.202 250 E C 0.382 177.004 176.600 0.036 0.000 1.067 250 E CA -0.253 56.172 56.400 0.042 0.000 1.424 250 E CB 0.295 30.017 29.700 0.037 0.000 1.164 250 E HN 0.763 nan 8.360 nan 0.000 0.439 251 Q N -0.156 119.662 119.800 0.031 0.000 2.651 251 Q HA 0.331 4.670 4.340 -0.001 0.000 0.224 251 Q C 0.274 176.287 176.000 0.021 0.000 1.094 251 Q CA 0.083 55.896 55.803 0.016 0.000 1.018 251 Q CB 0.806 29.546 28.738 0.004 0.000 1.292 251 Q HN 0.044 nan 8.270 nan 0.000 0.588 252 T N -1.048 113.509 114.554 0.005 0.000 2.840 252 T HA 0.320 4.669 4.350 -0.001 0.000 0.317 252 T C -2.104 172.589 174.700 -0.012 0.000 1.401 252 T CA -0.735 61.369 62.100 0.006 0.000 1.028 252 T CB 1.856 70.732 68.868 0.014 0.000 1.317 252 T HN 0.608 nan 8.240 nan 0.000 0.495 253 Q N 2.683 122.475 119.800 -0.013 0.000 2.315 253 Q HA 0.603 4.943 4.340 -0.001 0.000 0.273 253 Q C -1.589 174.402 176.000 -0.016 0.000 1.053 253 Q CA -0.779 55.008 55.803 -0.026 0.000 0.817 253 Q CB 1.860 30.573 28.738 -0.041 0.000 1.326 253 Q HN 0.683 nan 8.270 nan 0.000 0.423 254 L N 4.727 125.942 121.223 -0.014 0.000 2.290 254 L HA 0.439 4.778 4.340 -0.001 0.000 0.284 254 L C -0.612 176.254 176.870 -0.007 0.000 1.078 254 L CA 0.015 54.857 54.840 0.003 0.000 0.815 254 L CB 0.719 42.784 42.059 0.010 0.000 1.162 254 L HN 0.550 nan 8.230 nan 0.000 0.435 255 I N 4.572 125.149 120.570 0.011 0.000 2.439 255 I HA 0.216 4.386 4.170 -0.001 0.000 0.283 255 I C -0.138 176.051 176.117 0.121 0.000 1.023 255 I CA -0.565 60.723 61.300 -0.021 0.000 1.100 255 I CB 0.941 38.907 38.000 -0.058 0.000 1.238 255 I HN 0.594 nan 8.210 nan 0.000 0.445 256 F N 5.632 125.583 119.950 0.001 0.000 3.067 256 F HA -0.380 4.146 4.527 -0.001 0.000 0.279 256 F C 0.709 176.514 175.800 0.008 0.000 0.945 256 F CA 0.519 58.525 58.000 0.010 0.000 0.948 256 F CB -0.643 38.368 39.000 0.019 0.000 0.898 256 F HN 0.748 nan 8.300 nan 0.000 0.746 257 D N -2.723 117.785 120.400 0.180 0.000 2.078 257 D HA -0.181 4.458 4.640 -0.001 0.000 0.169 257 D C 0.066 176.412 176.300 0.075 0.000 1.364 257 D CA 1.392 55.449 54.000 0.096 0.000 1.286 257 D CB -0.665 40.173 40.800 0.063 0.000 1.274 257 D HN 0.174 nan 8.370 nan 0.000 0.522 258 V N 2.635 122.604 119.914 0.092 0.000 2.432 258 V HA 0.377 4.496 4.120 -0.001 0.000 0.271 258 V C -2.040 174.080 176.094 0.044 0.000 1.046 258 V CA -0.952 61.385 62.300 0.061 0.000 0.945 258 V CB 1.295 33.156 31.823 0.062 0.000 0.992 258 V HN -0.019 nan 8.190 nan 0.000 0.471 259 P HA 0.241 nan 4.420 nan 0.000 0.284 259 P C -0.530 176.786 177.300 0.027 0.000 1.343 259 P CA -0.148 62.968 63.100 0.026 0.000 0.826 259 P CB 1.032 32.747 31.700 0.025 0.000 0.956 260 V N 7.369 127.291 119.914 0.013 0.000 2.498 260 V HA 0.222 4.342 4.120 -0.001 0.000 0.279 260 V C -1.909 174.188 176.094 0.006 0.000 1.048 260 V CA -1.963 60.339 62.300 0.003 0.000 0.967 260 V CB 0.897 32.705 31.823 -0.025 0.000 0.988 260 V HN 0.419 nan 8.190 nan 0.000 0.473 261 P HA 0.166 nan 4.420 nan 0.000 0.268 261 P C -0.635 176.661 177.300 -0.006 0.000 1.204 261 P CA 0.029 63.161 63.100 0.054 0.000 0.768 261 P CB 0.511 32.317 31.700 0.178 0.000 0.842 262 K N 3.039 123.448 120.400 0.016 0.000 2.435 262 K HA 0.654 4.973 4.320 -0.001 0.000 0.251 262 K C -1.414 175.207 176.600 0.035 0.000 0.954 262 K CA -0.875 55.417 56.287 0.007 0.000 0.820 262 K CB 1.574 34.074 32.500 0.001 0.000 1.292 262 K HN 0.304 nan 8.250 nan 0.000 0.436 263 I N 0.593 121.188 120.570 0.042 0.000 2.865 263 I HA 0.315 4.484 4.170 -0.001 0.000 0.302 263 I C -1.187 174.981 176.117 0.084 0.000 1.140 263 I CA -0.234 61.102 61.300 0.061 0.000 1.021 263 I CB 2.730 40.762 38.000 0.053 0.000 1.233 263 I HN 0.535 nan 8.210 nan 0.000 0.427 264 T N 4.959 119.578 114.554 0.109 0.000 2.879 264 T HA 0.627 4.976 4.350 -0.001 0.000 0.290 264 T C -1.176 173.599 174.700 0.125 0.000 0.993 264 T CA -0.529 61.670 62.100 0.164 0.000 0.975 264 T CB 1.469 70.463 68.868 0.209 0.000 0.981 264 T HN 0.466 nan 8.240 nan 0.000 0.439 265 V N 1.561 121.507 119.914 0.053 0.000 2.656 265 V HA 0.819 4.939 4.120 -0.001 0.000 0.307 265 V C -2.885 173.116 176.094 -0.154 0.000 1.051 265 V CA -3.138 59.100 62.300 -0.103 0.000 0.893 265 V CB 1.898 33.677 31.823 -0.072 0.000 0.999 265 V HN 0.571 nan 8.190 nan 0.000 0.426 266 P HA 0.151 nan 4.420 nan 0.000 0.267 266 P C -0.909 176.410 177.300 0.032 0.000 1.205 266 P CA 0.257 63.147 63.100 -0.349 0.000 0.765 266 P CB 0.429 31.691 31.700 -0.731 0.000 0.828 267 F N 4.374 124.334 119.950 0.017 0.000 2.385 267 F HA 0.509 5.035 4.527 -0.001 0.000 0.336 267 F C 0.185 176.068 175.800 0.139 0.000 1.100 267 F CA -0.465 57.565 58.000 0.050 0.000 1.116 267 F CB 1.137 40.151 39.000 0.023 0.000 1.166 267 F HN 0.284 nan 8.300 nan 0.000 0.511 268 K N 6.601 126.572 120.400 -0.715 0.000 2.707 268 K HA 0.268 4.588 4.320 -0.001 0.000 0.283 268 K C 0.474 176.688 176.600 -0.644 0.000 1.105 268 K CA -0.083 55.799 56.287 -0.675 0.000 1.018 268 K CB 1.202 33.568 32.500 -0.224 0.000 1.315 268 K HN 0.727 nan 8.250 nan 0.000 0.495 269 V N 1.857 121.299 119.914 -0.787 0.000 2.346 269 V HA -0.351 3.769 4.120 -0.001 0.000 0.264 269 V C 1.638 177.639 176.094 -0.154 0.000 1.132 269 V CA 2.558 64.662 62.300 -0.328 0.000 1.114 269 V CB -1.417 30.302 31.823 -0.175 0.000 0.780 269 V HN 0.799 nan 8.190 nan 0.000 0.456 270 G N 0.958 109.662 108.800 -0.161 0.000 2.740 270 G HA2 -0.011 3.948 3.960 -0.001 0.000 0.208 270 G HA3 -0.011 3.948 3.960 -0.001 0.000 0.208 270 G C 0.780 175.641 174.900 -0.065 0.000 1.148 270 G CA 0.205 45.246 45.100 -0.098 0.000 0.795 270 G HN 0.735 nan 8.290 nan 0.000 0.526 271 R N 0.105 120.570 120.500 -0.058 0.000 2.532 271 R HA 0.188 4.527 4.340 -0.001 0.000 0.295 271 R C -0.720 175.597 176.300 0.028 0.000 0.968 271 R CA -0.743 55.352 56.100 -0.008 0.000 0.916 271 R CB 1.135 31.440 30.300 0.008 0.000 1.124 271 R HN 0.133 nan 8.270 nan 0.000 0.463 272 N N 3.067 121.782 118.700 0.024 0.000 2.402 272 N HA 0.017 4.756 4.740 -0.001 0.000 0.259 272 N C 0.966 176.500 175.510 0.040 0.000 1.167 272 N CA -0.220 52.850 53.050 0.033 0.000 0.949 272 N CB 0.540 39.041 38.487 0.022 0.000 1.212 272 N HN 0.477 nan 8.380 nan 0.000 0.493 273 L N 3.222 124.480 121.223 0.058 0.000 2.156 273 L HA -0.065 4.274 4.340 -0.001 0.000 0.208 273 L C 2.544 179.424 176.870 0.016 0.000 1.095 273 L CA 0.570 55.439 54.840 0.047 0.000 0.770 273 L CB -0.548 41.548 42.059 0.062 0.000 0.914 273 L HN 0.593 nan 8.230 nan 0.000 0.439 274 A N 1.048 123.876 122.820 0.014 0.000 1.903 274 A HA -0.235 4.085 4.320 -0.001 0.000 0.219 274 A C 2.190 179.778 177.584 0.007 0.000 1.191 274 A CA 1.791 53.830 52.037 0.003 0.000 0.638 274 A CB -0.563 18.445 19.000 0.013 0.000 0.823 274 A HN 0.280 nan 8.150 nan 0.000 0.451 275 I N -0.028 120.555 120.570 0.022 0.000 2.226 275 I HA -0.205 3.964 4.170 -0.001 0.000 0.245 275 I C 2.354 178.484 176.117 0.021 0.000 1.100 275 I CA 1.075 62.393 61.300 0.031 0.000 1.374 275 I CB -1.280 36.738 38.000 0.030 0.000 1.057 275 I HN 0.203 nan 8.210 nan 0.000 0.413 276 I N 0.841 121.418 120.570 0.011 0.000 2.163 276 I HA -0.257 3.913 4.170 -0.001 0.000 0.243 276 I C 2.661 178.776 176.117 -0.003 0.000 1.085 276 I CA 1.533 62.835 61.300 0.004 0.000 1.347 276 I CB -1.026 36.974 38.000 0.000 0.000 1.044 276 I HN 0.130 nan 8.210 nan 0.000 0.408 277 I N 0.394 120.952 120.570 -0.019 0.000 2.315 277 I HA -0.250 3.919 4.170 -0.001 0.000 0.248 277 I C 2.433 178.520 176.117 -0.050 0.000 1.117 277 I CA 1.112 62.386 61.300 -0.044 0.000 1.404 277 I CB -0.290 37.666 38.000 -0.073 0.000 1.071 277 I HN 0.251 nan 8.210 nan 0.000 0.419 278 E N 0.011 120.187 120.200 -0.040 0.000 2.051 278 E HA -0.195 4.154 4.350 -0.001 0.000 0.192 278 E C 2.320 178.976 176.600 0.092 0.000 0.991 278 E CA 1.590 57.994 56.400 0.006 0.000 0.799 278 E CB -0.033 29.713 29.700 0.078 0.000 0.748 278 E HN 0.293 nan 8.360 nan 0.000 0.449 279 V N 1.062 121.014 119.914 0.064 0.000 2.453 279 V HA -0.196 3.923 4.120 -0.001 0.000 0.247 279 V C 2.276 178.404 176.094 0.056 0.000 1.048 279 V CA 1.496 63.831 62.300 0.058 0.000 1.049 279 V CB -0.648 31.196 31.823 0.036 0.000 0.672 279 V HN 0.298 nan 8.190 nan 0.000 0.457 280 A N 0.495 123.339 122.820 0.039 0.000 1.892 280 A HA -0.228 4.091 4.320 -0.001 0.000 0.218 280 A C 2.454 180.091 177.584 0.088 0.000 1.188 280 A CA 2.511 54.578 52.037 0.052 0.000 0.631 280 A CB -0.914 18.098 19.000 0.019 0.000 0.822 280 A HN 0.577 nan 8.150 nan 0.000 0.447 281 A N -0.713 122.147 122.820 0.065 0.000 1.858 281 A HA -0.148 4.171 4.320 -0.001 0.000 0.216 281 A C 2.312 179.999 177.584 0.171 0.000 1.190 281 A CA 1.961 54.059 52.037 0.101 0.000 0.617 281 A CB -0.584 18.451 19.000 0.058 0.000 0.827 281 A HN 0.545 nan 8.150 nan 0.000 0.443 282 M N -0.773 118.908 119.600 0.135 0.000 2.086 282 M HA -0.186 4.293 4.480 -0.001 0.000 0.261 282 M C 2.248 178.589 176.300 0.068 0.000 1.067 282 M CA 1.885 57.225 55.300 0.067 0.000 1.116 282 M CB -0.662 31.934 32.600 -0.008 0.000 1.348 282 M HN 0.638 nan 8.290 nan 0.000 0.407 283 N N 0.065 118.812 118.700 0.079 0.000 2.094 283 N HA -0.211 4.528 4.740 -0.001 0.000 0.191 283 N C 1.765 177.338 175.510 0.106 0.000 1.023 283 N CA 1.314 54.409 53.050 0.075 0.000 0.857 283 N CB -0.029 38.501 38.487 0.072 0.000 1.013 283 N HN 0.221 nan 8.380 nan 0.000 0.426 284 F N 2.005 121.967 119.950 0.019 0.000 2.134 284 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 284 F C 2.684 178.501 175.800 0.029 0.000 1.097 284 F CA 1.380 59.394 58.000 0.023 0.000 1.264 284 F CB -0.279 38.732 39.000 0.019 0.000 1.001 284 F HN -0.062 nan 8.300 nan 0.000 0.479 285 R N 0.718 121.304 120.500 0.142 0.000 2.075 285 R HA -0.062 4.278 4.340 -0.001 0.000 0.232 285 R C 2.322 178.603 176.300 -0.032 0.000 1.126 285 R CA 1.354 57.468 56.100 0.023 0.000 0.963 285 R CB -0.799 29.566 30.300 0.110 0.000 0.858 285 R HN 0.311 nan 8.270 nan 0.000 0.435 286 A N 1.514 124.334 122.820 -0.000 0.000 1.869 286 A HA -0.262 4.058 4.320 -0.001 0.000 0.218 286 A C 2.075 179.705 177.584 0.076 0.000 1.203 286 A CA 2.110 54.171 52.037 0.040 0.000 0.638 286 A CB -0.682 18.331 19.000 0.021 0.000 0.831 286 A HN 0.454 nan 8.150 nan 0.000 0.450 287 K N 0.054 120.445 120.400 -0.015 0.000 2.059 287 K HA -0.175 4.145 4.320 -0.001 0.000 0.212 287 K C 2.225 178.755 176.600 -0.116 0.000 1.050 287 K CA 1.918 58.168 56.287 -0.062 0.000 0.927 287 K CB -0.312 32.131 32.500 -0.095 0.000 0.714 287 K HN 0.690 nan 8.250 nan 0.000 0.447 288 S N 0.184 115.750 115.700 -0.223 0.000 2.547 288 S HA -0.054 4.415 4.470 -0.001 0.000 0.235 288 S C 1.626 176.177 174.600 -0.082 0.000 0.980 288 S CA 0.876 58.956 58.200 -0.200 0.000 0.941 288 S CB -0.098 62.912 63.200 -0.316 0.000 0.763 288 S HN 0.222 nan 8.310 nan 0.000 0.532 289 M N 0.479 120.073 119.600 -0.008 0.000 2.382 289 M HA 0.298 4.778 4.480 -0.001 0.000 0.247 289 M C 1.394 177.678 176.300 -0.028 0.000 1.104 289 M CA 0.557 55.895 55.300 0.062 0.000 1.030 289 M CB 0.772 33.494 32.600 0.204 0.000 1.424 289 M HN 0.564 nan 8.290 nan 0.000 0.486 290 G N 0.219 108.967 108.800 -0.087 0.000 2.148 290 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.203 290 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.203 290 G C -0.553 174.150 174.900 -0.328 0.000 0.993 290 G CA -0.629 44.333 45.100 -0.230 0.000 0.661 290 G HN 0.438 nan 8.290 nan 0.000 0.518 291 Y N 1.027 121.305 120.300 -0.036 0.000 2.402 291 Y HA 0.591 5.141 4.550 -0.001 0.000 0.332 291 Y C 0.063 175.949 175.900 -0.023 0.000 0.960 291 Y CA -1.070 57.016 58.100 -0.023 0.000 1.228 291 Y CB 1.706 40.152 38.460 -0.024 0.000 1.120 291 Y HN 0.065 nan 8.280 nan 0.000 0.491 292 D N 3.034 123.487 120.400 0.088 0.000 2.739 292 D HA 0.264 4.903 4.640 -0.001 0.000 0.335 292 D C 1.202 177.543 176.300 0.068 0.000 1.216 292 D CA 0.207 54.240 54.000 0.054 0.000 0.808 292 D CB 0.578 41.387 40.800 0.014 0.000 1.121 292 D HN 0.666 nan 8.370 nan 0.000 0.499 293 A N 0.726 123.596 122.820 0.083 0.000 2.000 293 A HA -0.379 3.940 4.320 -0.001 0.000 0.235 293 A C 2.097 179.747 177.584 0.110 0.000 1.669 293 A CA 2.861 54.949 52.037 0.085 0.000 0.728 293 A CB -1.031 18.002 19.000 0.054 0.000 0.836 293 A HN 0.488 nan 8.150 nan 0.000 0.534 294 T N -0.413 114.196 114.554 0.090 0.000 2.595 294 T HA -0.188 4.161 4.350 -0.001 0.000 0.264 294 T C 1.857 176.651 174.700 0.157 0.000 1.058 294 T CA 1.785 63.960 62.100 0.125 0.000 1.166 294 T CB -0.298 68.620 68.868 0.083 0.000 0.863 294 T HN 0.674 nan 8.240 nan 0.000 0.415 295 K N 0.375 120.831 120.400 0.093 0.000 2.211 295 K HA -0.074 4.246 4.320 -0.001 0.000 0.204 295 K C 2.527 179.168 176.600 0.069 0.000 1.047 295 K CA 1.259 57.584 56.287 0.064 0.000 0.935 295 K CB -0.284 32.232 32.500 0.028 0.000 0.728 295 K HN 0.250 nan 8.250 nan 0.000 0.452 296 T N 0.761 115.375 114.554 0.099 0.000 2.812 296 T HA -0.088 4.261 4.350 -0.001 0.000 0.264 296 T C 1.368 176.143 174.700 0.125 0.000 1.042 296 T CA 0.792 62.950 62.100 0.096 0.000 1.140 296 T CB -0.232 68.698 68.868 0.103 0.000 0.870 296 T HN 0.229 nan 8.240 nan 0.000 0.445 297 F N 1.863 121.825 119.950 0.020 0.000 2.069 297 F HA -0.152 4.375 4.527 -0.001 0.000 0.298 297 F C 2.328 178.137 175.800 0.015 0.000 1.113 297 F CA 1.640 59.652 58.000 0.019 0.000 1.214 297 F CB -0.064 38.947 39.000 0.018 0.000 0.978 297 F HN 0.175 nan 8.300 nan 0.000 0.474 298 E N 0.216 120.369 120.200 -0.079 0.000 2.051 298 E HA -0.253 4.096 4.350 -0.001 0.000 0.192 298 E C 2.156 178.643 176.600 -0.189 0.000 0.991 298 E CA 1.166 57.449 56.400 -0.194 0.000 0.799 298 E CB -0.272 29.409 29.700 -0.032 0.000 0.748 298 E HN 0.162 nan 8.360 nan 0.000 0.449 299 K N 0.859 121.206 120.400 -0.088 0.000 2.228 299 K HA -0.184 4.135 4.320 -0.001 0.000 0.205 299 K C 0.313 176.873 176.600 -0.066 0.000 1.045 299 K CA 1.385 57.637 56.287 -0.058 0.000 0.931 299 K CB -0.110 32.388 32.500 -0.004 0.000 0.727 299 K HN 0.125 nan 8.250 nan 0.000 0.458 300 N N -0.115 118.526 118.700 -0.099 0.000 2.238 300 N HA 0.126 4.866 4.740 -0.001 0.000 0.235 300 N C 0.881 176.282 175.510 -0.182 0.000 1.209 300 N CA -0.182 52.844 53.050 -0.040 0.000 0.879 300 N CB 0.600 39.144 38.487 0.095 0.000 1.136 300 N HN -0.026 nan 8.380 nan 0.000 0.517 301 L N 0.527 121.533 121.223 -0.362 0.000 1.991 301 L HA -0.308 4.032 4.340 -0.001 0.000 0.221 301 L C 1.536 178.273 176.870 -0.220 0.000 1.079 301 L CA 1.611 56.198 54.840 -0.422 0.000 0.778 301 L CB -0.132 41.670 42.059 -0.428 0.000 0.893 301 L HN 0.367 nan 8.230 nan 0.000 0.437 302 N N -1.202 117.364 118.700 -0.223 0.000 2.120 302 N HA -0.200 4.540 4.740 -0.001 0.000 0.188 302 N C 1.710 177.145 175.510 -0.125 0.000 1.024 302 N CA 1.200 54.138 53.050 -0.187 0.000 0.852 302 N CB -0.638 37.705 38.487 -0.239 0.000 1.003 302 N HN 0.482 nan 8.380 nan 0.000 0.424 303 H N 0.996 120.042 119.070 -0.040 0.000 2.387 303 H HA -0.021 4.534 4.556 -0.001 0.000 0.299 303 H C 2.251 177.587 175.328 0.014 0.000 1.090 303 H CA 0.509 56.552 56.048 -0.008 0.000 1.332 303 H CB -0.369 29.382 29.762 -0.018 0.000 1.386 303 H HN 0.188 nan 8.280 nan 0.000 0.516 304 L N 0.522 121.804 121.223 0.099 0.000 1.988 304 L HA -0.162 4.177 4.340 -0.001 0.000 0.207 304 L C 2.212 179.139 176.870 0.095 0.000 1.071 304 L CA 0.920 55.801 54.840 0.068 0.000 0.744 304 L CB -0.288 41.792 42.059 0.036 0.000 0.893 304 L HN 0.103 nan 8.230 nan 0.000 0.433 305 I N 0.980 121.578 120.570 0.046 0.000 2.181 305 I HA -0.318 3.851 4.170 -0.001 0.000 0.247 305 I C 1.804 177.963 176.117 0.070 0.000 1.081 305 I CA 1.680 63.007 61.300 0.046 0.000 1.340 305 I CB -1.521 36.481 38.000 0.005 0.000 1.036 305 I HN 0.551 nan 8.210 nan 0.000 0.417 306 E N 0.356 120.604 120.200 0.079 0.000 2.424 306 E HA -0.073 4.276 4.350 -0.001 0.000 0.237 306 E C 1.161 177.843 176.600 0.137 0.000 1.381 306 E CA 0.203 56.653 56.400 0.084 0.000 1.587 306 E CB -0.405 29.335 29.700 0.066 0.000 1.398 306 E HN 0.594 nan 8.360 nan 0.000 0.439 307 H N 0.304 119.393 119.070 0.033 0.000 2.926 307 H HA 0.061 4.616 4.556 -0.001 0.000 0.249 307 H C 1.707 177.051 175.328 0.027 0.000 0.963 307 H CA -0.042 56.024 56.048 0.031 0.000 1.158 307 H CB 0.539 30.323 29.762 0.037 0.000 1.445 307 H HN 0.308 nan 8.280 nan 0.000 0.452 308 N N 1.654 120.430 118.700 0.125 0.000 2.137 308 N HA -0.134 4.605 4.740 -0.001 0.000 0.190 308 N C -0.350 175.174 175.510 0.024 0.000 1.017 308 N CA 0.935 54.026 53.050 0.067 0.000 0.859 308 N CB 0.198 38.722 38.487 0.061 0.000 1.002 308 N HN 0.511 nan 8.380 nan 0.000 0.428 309 E N 0.318 120.526 120.200 0.013 0.000 2.146 309 E HA 0.179 4.529 4.350 -0.001 0.000 0.282 309 E C -0.209 176.353 176.600 -0.063 0.000 0.989 309 E CA -0.192 56.199 56.400 -0.015 0.000 0.799 309 E CB 1.371 31.069 29.700 -0.004 0.000 1.088 309 E HN 0.191 nan 8.360 nan 0.000 0.397 310 E N 0.319 120.473 120.200 -0.077 0.000 4.373 310 E HA -0.106 4.244 4.350 -0.001 0.000 0.412 310 E C -0.747 175.785 176.600 -0.113 0.000 0.537 310 E CA 0.438 56.761 56.400 -0.129 0.000 1.539 310 E CB -0.637 28.907 29.700 -0.260 0.000 1.964 310 E HN 0.614 nan 8.360 nan 0.000 0.298 311 T N -0.587 113.928 114.554 -0.064 0.000 2.788 311 T HA 0.696 5.046 4.350 -0.001 0.000 0.296 311 T C -0.499 174.192 174.700 -0.016 0.000 1.009 311 T CA -0.582 61.500 62.100 -0.029 0.000 0.949 311 T CB 2.057 70.924 68.868 -0.001 0.000 0.946 311 T HN -0.003 nan 8.240 nan 0.000 0.453 312 D N 0.000 120.391 120.400 -0.014 0.000 6.856 312 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 312 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 312 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 312 D HN 0.000 nan 8.370 nan 0.000 0.683