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 2gty_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLTHRKFGGS GGSPFSGLSS IAVRSGSYLD AIIIDGVHHG GSGGNLSPTF DATA SEQUENCE TFGSGEYISN MTIRSGDYID NISFETNMGR RFGPYGGSGG SANTLSNVKV DATA SEQUENCE IQINGSAGDY LDSLDIYYEQ Y 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.610 174.600 0.017 0.000 1.055 1 S CA 0.000 58.206 58.200 0.009 0.000 1.107 1 S CB 0.000 63.200 63.200 0.001 0.000 0.593 2 L N 4.956 126.194 121.223 0.024 0.000 2.360 2 L HA 0.782 5.122 4.340 -0.001 0.000 0.276 2 L C 0.365 177.252 176.870 0.028 0.000 1.121 2 L CA 1.335 56.199 54.840 0.040 0.000 0.845 2 L CB 0.964 43.061 42.059 0.063 0.000 1.143 2 L HN 0.834 nan 8.230 nan 0.000 0.452 3 T N 3.045 117.624 114.554 0.042 0.000 2.645 3 T HA 0.648 4.998 4.350 -0.001 0.000 0.300 3 T C -1.594 173.185 174.700 0.132 0.000 1.210 3 T CA 0.026 62.164 62.100 0.063 0.000 1.034 3 T CB 0.739 69.614 68.868 0.012 0.000 1.537 3 T HN 0.934 nan 8.240 nan 0.000 0.492 4 H N -0.474 118.569 119.070 -0.045 0.000 3.017 4 H HA 0.835 5.391 4.556 -0.001 0.000 0.346 4 H C -0.936 174.353 175.328 -0.065 0.000 1.286 4 H CA -1.088 54.934 56.048 -0.042 0.000 1.120 4 H CB 1.494 31.224 29.762 -0.053 0.000 1.860 4 H HN 0.668 nan 8.280 nan 0.000 0.542 5 R N 1.451 121.839 120.500 -0.186 0.000 2.604 5 R HA 0.389 4.728 4.340 -0.001 0.000 0.281 5 R C -1.504 174.586 176.300 -0.350 0.000 1.020 5 R CA -0.957 54.912 56.100 -0.386 0.000 0.899 5 R CB 1.733 31.815 30.300 -0.363 0.000 1.205 5 R HN 0.770 nan 8.270 nan 0.000 0.450 6 K N 3.375 123.495 120.400 -0.468 0.000 2.159 6 K HA 0.412 4.732 4.320 -0.001 0.000 0.266 6 K C -1.136 175.134 176.600 -0.549 0.000 0.975 6 K CA -0.337 55.775 56.287 -0.293 0.000 0.865 6 K CB 1.225 33.629 32.500 -0.159 0.000 1.087 6 K HN 0.260 nan 8.250 nan 0.000 0.446 7 F N 0.344 120.280 119.950 -0.025 0.000 2.563 7 F HA 0.577 5.103 4.527 -0.001 0.000 0.316 7 F C 0.833 176.629 175.800 -0.007 0.000 1.076 7 F CA -0.267 57.723 58.000 -0.016 0.000 0.921 7 F CB 2.344 41.339 39.000 -0.009 0.000 1.209 7 F HN 0.791 nan 8.300 nan 0.000 0.462 8 G N 0.783 109.679 108.800 0.160 0.000 2.548 8 G HA2 0.305 4.265 3.960 -0.001 0.000 0.208 8 G HA3 0.305 4.265 3.960 -0.001 0.000 0.208 8 G C -0.276 174.655 174.900 0.052 0.000 1.308 8 G CA -0.534 44.626 45.100 0.100 0.000 0.924 8 G HN 1.197 nan 8.290 nan 0.000 0.540 9 G N -1.752 107.075 108.800 0.045 0.000 2.702 9 G HA2 0.690 4.650 3.960 -0.001 0.000 0.254 9 G HA3 0.690 4.650 3.960 -0.001 0.000 0.254 9 G C 1.275 176.188 174.900 0.022 0.000 1.380 9 G CA 1.081 46.198 45.100 0.028 0.000 1.042 9 G HN 2.029 nan 8.290 nan 0.000 0.557 10 S N -1.462 114.248 115.700 0.017 0.000 2.540 10 S HA 0.335 4.804 4.470 -0.001 0.000 0.218 10 S C 1.169 175.780 174.600 0.019 0.000 0.977 10 S CA 0.366 58.574 58.200 0.013 0.000 0.918 10 S CB 0.076 63.280 63.200 0.007 0.000 0.806 10 S HN 0.850 nan 8.310 nan 0.000 0.496 11 G N 0.301 109.118 108.800 0.027 0.000 2.563 11 G HA2 0.565 4.525 3.960 -0.001 0.000 0.283 11 G HA3 0.565 4.525 3.960 -0.001 0.000 0.283 11 G C 0.544 175.470 174.900 0.044 0.000 1.309 11 G CA -0.119 45.001 45.100 0.033 0.000 1.022 11 G HN 1.308 nan 8.290 nan 0.000 0.501 12 G N -1.599 107.232 108.800 0.050 0.000 2.760 12 G HA2 0.135 4.095 3.960 -0.001 0.000 0.246 12 G HA3 0.135 4.095 3.960 -0.001 0.000 0.246 12 G C -0.139 174.803 174.900 0.070 0.000 1.359 12 G CA 0.021 45.163 45.100 0.069 0.000 0.861 12 G HN 1.355 nan 8.290 nan 0.000 0.541 13 S N 1.847 117.605 115.700 0.097 0.000 2.501 13 S HA 0.752 5.222 4.470 -0.001 0.000 0.301 13 S C -1.741 172.933 174.600 0.124 0.000 1.096 13 S CA -0.581 57.676 58.200 0.096 0.000 1.063 13 S CB 1.759 65.017 63.200 0.097 0.000 1.042 13 S HN 0.843 nan 8.310 nan 0.000 0.494 14 P HA 0.354 nan 4.420 nan 0.000 0.271 14 P C -0.978 176.387 177.300 0.108 0.000 1.216 14 P CA -0.259 62.845 63.100 0.007 0.000 0.776 14 P CB 0.106 31.793 31.700 -0.023 0.000 0.881 15 F N -1.030 118.938 119.950 0.031 0.000 2.620 15 F HA 0.729 5.256 4.527 -0.001 0.000 0.320 15 F C -0.588 175.220 175.800 0.015 0.000 1.069 15 F CA -1.213 56.806 58.000 0.031 0.000 0.953 15 F CB 1.207 40.226 39.000 0.031 0.000 1.322 15 F HN 0.329 nan 8.300 nan 0.000 0.479 16 S N -0.415 115.440 115.700 0.259 0.000 2.513 16 S HA 0.568 5.037 4.470 -0.001 0.000 0.299 16 S C 0.563 175.311 174.600 0.246 0.000 1.087 16 S CA -0.326 57.947 58.200 0.123 0.000 1.012 16 S CB 1.252 64.454 63.200 0.003 0.000 1.044 16 S HN 1.248 nan 8.310 nan 0.000 0.485 17 G N 0.560 109.465 108.800 0.174 0.000 2.448 17 G HA2 -0.012 3.948 3.960 -0.001 0.000 0.219 17 G HA3 -0.012 3.948 3.960 -0.001 0.000 0.219 17 G C 0.360 175.308 174.900 0.080 0.000 1.127 17 G CA 0.363 45.552 45.100 0.147 0.000 0.766 17 G HN 0.630 nan 8.290 nan 0.000 0.552 18 L N 1.922 123.156 121.223 0.019 0.000 2.268 18 L HA 0.499 4.838 4.340 -0.001 0.000 0.289 18 L C 1.157 178.036 176.870 0.015 0.000 1.064 18 L CA 0.198 55.028 54.840 -0.016 0.000 0.824 18 L CB 1.361 43.345 42.059 -0.125 0.000 1.202 18 L HN 0.048 nan 8.230 nan 0.000 0.433 19 S N 1.075 116.878 115.700 0.172 0.000 2.593 19 S HA 0.412 4.881 4.470 -0.001 0.000 0.235 19 S C 0.395 175.277 174.600 0.470 0.000 1.059 19 S CA -0.001 58.383 58.200 0.305 0.000 0.953 19 S CB 0.208 63.516 63.200 0.180 0.000 0.897 19 S HN 0.533 nan 8.310 nan 0.000 0.507 20 S N 0.900 116.819 115.700 0.366 0.000 2.547 20 S HA 0.698 5.167 4.470 -0.001 0.000 0.270 20 S C -1.697 173.037 174.600 0.224 0.000 1.150 20 S CA -0.734 57.627 58.200 0.269 0.000 0.850 20 S CB 1.702 64.982 63.200 0.133 0.000 1.118 20 S HN 0.284 nan 8.310 nan 0.000 0.461 21 I N 1.487 122.144 120.570 0.146 0.000 2.656 21 I HA 0.772 4.941 4.170 -0.001 0.000 0.292 21 I C -0.249 175.842 176.117 -0.043 0.000 1.144 21 I CA -0.438 60.885 61.300 0.039 0.000 1.038 21 I CB 1.533 39.523 38.000 -0.017 0.000 1.244 21 I HN 0.862 nan 8.210 nan 0.000 0.420 22 A N 5.445 128.286 122.820 0.036 0.000 2.532 22 A HA 0.960 5.280 4.320 -0.001 0.000 0.290 22 A C -1.028 176.645 177.584 0.149 0.000 1.143 22 A CA -0.559 51.559 52.037 0.136 0.000 0.728 22 A CB 2.320 21.375 19.000 0.091 0.000 1.317 22 A HN 0.688 nan 8.150 nan 0.000 0.414 23 V N -2.065 117.942 119.914 0.155 0.000 3.078 23 V HA 0.809 4.928 4.120 -0.001 0.000 0.311 23 V C -0.788 175.281 176.094 -0.041 0.000 1.138 23 V CA -1.100 61.246 62.300 0.076 0.000 1.007 23 V CB 1.869 33.799 31.823 0.177 0.000 1.045 23 V HN 0.902 nan 8.190 nan 0.000 0.432 24 R N 1.919 122.391 120.500 -0.046 0.000 2.393 24 R HA 0.828 5.167 4.340 -0.001 0.000 0.310 24 R C -0.544 175.737 176.300 -0.032 0.000 0.968 24 R CA -0.139 55.930 56.100 -0.052 0.000 0.867 24 R CB 1.917 32.195 30.300 -0.037 0.000 1.124 24 R HN 1.137 nan 8.270 nan 0.000 0.450 25 S N 0.175 115.850 115.700 -0.042 0.000 2.570 25 S HA 0.746 5.215 4.470 -0.001 0.000 0.270 25 S C -0.268 174.310 174.600 -0.037 0.000 1.149 25 S CA -0.557 57.627 58.200 -0.026 0.000 0.837 25 S CB 2.288 65.512 63.200 0.040 0.000 1.124 25 S HN 0.642 nan 8.310 nan 0.000 0.465 26 G N 0.918 109.681 108.800 -0.062 0.000 3.088 26 G HA2 0.402 4.361 3.960 -0.001 0.000 0.197 26 G HA3 0.402 4.361 3.960 -0.001 0.000 0.197 26 G C 0.868 175.776 174.900 0.013 0.000 1.611 26 G CA 0.216 45.295 45.100 -0.036 0.000 0.771 26 G HN 1.359 nan 8.290 nan 0.000 0.789 27 S N -0.543 115.181 115.700 0.040 0.000 2.562 27 S HA 0.318 4.787 4.470 -0.001 0.000 0.221 27 S C 0.472 175.223 174.600 0.252 0.000 0.975 27 S CA 0.713 58.990 58.200 0.129 0.000 0.918 27 S CB -0.615 62.674 63.200 0.148 0.000 0.772 27 S HN 0.836 nan 8.310 nan 0.000 0.531 28 Y N -1.902 118.392 120.300 -0.009 0.000 2.744 28 Y HA 0.750 5.299 4.550 -0.001 0.000 0.330 28 Y C -1.430 174.504 175.900 0.057 0.000 1.263 28 Y CA -1.984 56.123 58.100 0.013 0.000 1.065 28 Y CB 0.290 38.726 38.460 -0.040 0.000 1.306 28 Y HN -0.144 nan 8.280 nan 0.000 0.459 29 L N 2.123 123.449 121.223 0.171 0.000 2.276 29 L HA 0.326 4.666 4.340 -0.001 0.000 0.286 29 L C -0.097 176.822 176.870 0.082 0.000 1.061 29 L CA 0.392 55.291 54.840 0.097 0.000 0.807 29 L CB 0.981 43.144 42.059 0.173 0.000 1.177 29 L HN 0.759 nan 8.230 nan 0.000 0.429 30 D N 1.707 122.118 120.400 0.019 0.000 2.213 30 D HA 0.281 4.921 4.640 -0.001 0.000 0.205 30 D C 0.213 176.548 176.300 0.057 0.000 0.961 30 D CA 1.013 55.050 54.000 0.063 0.000 0.853 30 D CB 0.331 41.126 40.800 -0.009 0.000 0.967 30 D HN 0.594 nan 8.370 nan 0.000 0.496 31 A N -0.261 122.568 122.820 0.016 0.000 2.608 31 A HA 0.600 4.920 4.320 -0.001 0.000 0.292 31 A C -1.858 175.704 177.584 -0.037 0.000 1.066 31 A CA -0.654 51.348 52.037 -0.059 0.000 0.676 31 A CB 0.953 19.742 19.000 -0.352 0.000 1.277 31 A HN 0.096 nan 8.150 nan 0.000 0.413 32 I N 1.382 121.948 120.570 -0.007 0.000 2.509 32 I HA 0.603 4.772 4.170 -0.001 0.000 0.293 32 I C -1.450 174.672 176.117 0.008 0.000 1.020 32 I CA -1.145 60.182 61.300 0.045 0.000 1.088 32 I CB 1.306 39.382 38.000 0.126 0.000 1.267 32 I HN 0.472 nan 8.210 nan 0.000 0.430 33 I N 8.605 129.176 120.570 0.002 0.000 2.354 33 I HA 0.375 4.545 4.170 -0.001 0.000 0.286 33 I C -0.342 175.822 176.117 0.078 0.000 1.007 33 I CA -0.689 60.606 61.300 -0.008 0.000 1.167 33 I CB 0.938 38.918 38.000 -0.033 0.000 1.320 33 I HN 0.318 nan 8.210 nan 0.000 0.458 34 I N 5.650 126.301 120.570 0.134 0.000 2.355 34 I HA 0.252 4.422 4.170 -0.001 0.000 0.288 34 I C -0.016 176.178 176.117 0.130 0.000 0.999 34 I CA -0.278 61.116 61.300 0.158 0.000 1.163 34 I CB 1.180 39.305 38.000 0.208 0.000 1.316 34 I HN 0.487 nan 8.210 nan 0.000 0.454 35 D N 5.421 125.891 120.400 0.117 0.000 2.751 35 D HA -0.186 4.454 4.640 -0.001 0.000 0.233 35 D C 1.274 177.615 176.300 0.068 0.000 1.149 35 D CA 1.665 55.724 54.000 0.098 0.000 0.682 35 D CB -1.017 39.839 40.800 0.094 0.000 1.068 35 D HN 1.111 nan 8.370 nan 0.000 0.429 36 G N -2.601 106.232 108.800 0.056 0.000 2.205 36 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.261 36 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.261 36 G C 0.358 175.265 174.900 0.012 0.000 0.980 36 G CA 0.175 45.295 45.100 0.034 0.000 0.632 36 G HN 0.719 nan 8.290 nan 0.000 0.533 37 V N 1.062 120.970 119.914 -0.010 0.000 2.383 37 V HA 0.481 4.601 4.120 -0.001 0.000 0.275 37 V C 0.468 176.384 176.094 -0.297 0.000 1.036 37 V CA -0.672 61.556 62.300 -0.119 0.000 0.889 37 V CB 1.338 33.103 31.823 -0.097 0.000 0.985 37 V HN 0.447 nan 8.190 nan 0.000 0.459 38 H N 4.943 123.808 119.070 -0.341 0.000 2.742 38 H HA 0.326 4.882 4.556 -0.001 0.000 0.302 38 H C -0.413 174.667 175.328 -0.413 0.000 1.069 38 H CA -0.262 55.623 56.048 -0.271 0.000 1.446 38 H CB 0.286 29.968 29.762 -0.133 0.000 1.462 38 H HN 0.703 nan 8.280 nan 0.000 0.499 39 H N 4.380 123.458 119.070 0.013 0.000 2.792 39 H HA 0.414 4.969 4.556 -0.001 0.000 0.298 39 H C 0.453 175.806 175.328 0.042 0.000 1.042 39 H CA 0.149 56.242 56.048 0.074 0.000 1.300 39 H CB 1.098 30.890 29.762 0.049 0.000 1.431 39 H HN 1.071 nan 8.280 nan 0.000 0.496 40 G N 1.518 110.455 108.800 0.229 0.000 2.298 40 G HA2 0.096 4.055 3.960 -0.001 0.000 0.309 40 G HA3 0.096 4.055 3.960 -0.001 0.000 0.309 40 G C -0.148 174.873 174.900 0.201 0.000 1.279 40 G CA -0.463 44.731 45.100 0.157 0.000 1.042 40 G HN 0.744 nan 8.290 nan 0.000 0.480 41 G N -1.320 107.523 108.800 0.070 0.000 2.532 41 G HA2 0.618 4.578 3.960 -0.001 0.000 0.291 41 G HA3 0.618 4.578 3.960 -0.001 0.000 0.291 41 G C 1.217 176.185 174.900 0.113 0.000 1.349 41 G CA 1.142 46.236 45.100 -0.010 0.000 1.038 41 G HN 1.899 nan 8.290 nan 0.000 0.518 42 S N -1.451 114.241 115.700 -0.014 0.000 2.539 42 S HA 0.342 4.812 4.470 -0.001 0.000 0.221 42 S C 1.144 175.741 174.600 -0.006 0.000 0.987 42 S CA 0.223 58.426 58.200 0.005 0.000 0.929 42 S CB 0.219 63.386 63.200 -0.055 0.000 0.832 42 S HN 0.854 nan 8.310 nan 0.000 0.492 43 G N 0.579 109.356 108.800 -0.037 0.000 2.621 43 G HA2 0.533 4.492 3.960 -0.001 0.000 0.271 43 G HA3 0.533 4.492 3.960 -0.001 0.000 0.271 43 G C 0.638 175.528 174.900 -0.017 0.000 1.236 43 G CA -0.010 45.077 45.100 -0.022 0.000 0.958 43 G HN 1.252 nan 8.290 nan 0.000 0.512 44 G N -0.426 108.359 108.800 -0.025 0.000 2.750 44 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.228 44 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.228 44 G C -0.388 174.497 174.900 -0.025 0.000 1.367 44 G CA -0.150 44.928 45.100 -0.036 0.000 0.871 44 G HN 0.891 nan 8.290 nan 0.000 0.560 45 N N -0.589 118.091 118.700 -0.033 0.000 2.405 45 N HA 0.520 5.259 4.740 -0.001 0.000 0.299 45 N C -0.358 175.114 175.510 -0.064 0.000 1.075 45 N CA -0.632 52.396 53.050 -0.037 0.000 0.884 45 N CB 1.942 40.409 38.487 -0.034 0.000 1.194 45 N HN 0.646 nan 8.380 nan 0.000 0.491 46 L N 1.894 123.083 121.223 -0.057 0.000 2.313 46 L HA 0.222 4.561 4.340 -0.001 0.000 0.282 46 L C 0.711 177.498 176.870 -0.139 0.000 1.092 46 L CA -0.084 54.711 54.840 -0.075 0.000 0.831 46 L CB 0.218 42.261 42.059 -0.026 0.000 1.159 46 L HN 0.631 nan 8.230 nan 0.000 0.442 47 S N 5.532 121.083 115.700 -0.250 0.000 2.600 47 S HA 0.576 5.046 4.470 -0.001 0.000 0.265 47 S C -2.321 172.193 174.600 -0.143 0.000 1.325 47 S CA -1.014 56.930 58.200 -0.427 0.000 1.002 47 S CB 0.158 62.795 63.200 -0.939 0.000 0.921 47 S HN 0.598 nan 8.310 nan 0.000 0.554 48 P HA 0.228 nan 4.420 nan 0.000 0.271 48 P C -0.510 176.886 177.300 0.160 0.000 1.233 48 P CA -0.259 62.871 63.100 0.051 0.000 0.789 48 P CB 0.051 31.803 31.700 0.086 0.000 0.951 49 T N 1.552 116.181 114.554 0.125 0.000 2.806 49 T HA 0.329 4.678 4.350 -0.001 0.000 0.290 49 T C -0.482 174.302 174.700 0.140 0.000 0.966 49 T CA 0.009 62.190 62.100 0.135 0.000 1.060 49 T CB -0.181 68.724 68.868 0.061 0.000 0.927 49 T HN 0.167 nan 8.240 nan 0.000 0.485 50 F N 3.269 123.221 119.950 0.003 0.000 2.391 50 F HA 0.387 4.913 4.527 -0.001 0.000 0.359 50 F C 0.278 175.951 175.800 -0.212 0.000 1.122 50 F CA -0.421 57.523 58.000 -0.094 0.000 1.120 50 F CB 0.715 39.618 39.000 -0.161 0.000 1.142 50 F HN 0.383 nan 8.300 nan 0.000 0.483 51 T N 7.171 121.395 114.554 -0.550 0.000 2.771 51 T HA 0.357 4.706 4.350 -0.001 0.000 0.281 51 T C -0.555 173.892 174.700 -0.421 0.000 0.982 51 T CA -0.227 61.697 62.100 -0.294 0.000 0.978 51 T CB 0.268 69.048 68.868 -0.147 0.000 0.930 51 T HN 0.247 nan 8.240 nan 0.000 0.447 52 F N 2.076 122.074 119.950 0.079 0.000 2.484 52 F HA 0.461 4.988 4.527 -0.001 0.000 0.360 52 F C 1.460 177.297 175.800 0.063 0.000 1.101 52 F CA -0.133 57.961 58.000 0.157 0.000 1.251 52 F CB 0.437 39.565 39.000 0.214 0.000 1.132 52 F HN 0.642 nan 8.300 nan 0.000 0.570 53 G N 1.184 110.102 108.800 0.198 0.000 2.580 53 G HA2 0.309 4.269 3.960 -0.001 0.000 0.278 53 G HA3 0.309 4.269 3.960 -0.001 0.000 0.278 53 G C -0.620 174.383 174.900 0.173 0.000 1.212 53 G CA -0.838 44.341 45.100 0.131 0.000 0.939 53 G HN 0.592 nan 8.290 nan 0.000 0.513 54 S N -0.720 115.056 115.700 0.126 0.000 2.563 54 S HA 0.361 4.830 4.470 -0.001 0.000 0.294 54 S C 1.469 176.150 174.600 0.135 0.000 1.279 54 S CA 0.931 59.209 58.200 0.129 0.000 1.069 54 S CB 0.649 63.907 63.200 0.098 0.000 0.828 54 S HN 1.980 nan 8.310 nan 0.000 0.497 55 G N 2.033 110.926 108.800 0.154 0.000 2.162 55 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.260 55 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.260 55 G C -0.151 174.867 174.900 0.196 0.000 0.976 55 G CA 0.468 45.668 45.100 0.166 0.000 0.655 55 G HN 0.718 nan 8.290 nan 0.000 0.533 56 E N -0.161 120.169 120.200 0.216 0.000 2.179 56 E HA 0.688 5.038 4.350 -0.001 0.000 0.275 56 E C -0.143 176.620 176.600 0.272 0.000 0.945 56 E CA -1.208 55.314 56.400 0.203 0.000 0.792 56 E CB 0.798 30.691 29.700 0.321 0.000 1.125 56 E HN 0.603 nan 8.360 nan 0.000 0.397 57 Y N 0.826 121.224 120.300 0.164 0.000 2.625 57 Y HA 0.486 5.035 4.550 -0.001 0.000 0.338 57 Y C -0.962 174.966 175.900 0.048 0.000 1.123 57 Y CA -1.350 56.722 58.100 -0.047 0.000 1.046 57 Y CB 0.461 38.870 38.460 -0.085 0.000 1.299 57 Y HN 0.289 nan 8.280 nan 0.000 0.464 58 I N 2.610 123.226 120.570 0.076 0.000 2.452 58 I HA 0.123 4.292 4.170 -0.001 0.000 0.287 58 I C 0.665 176.894 176.117 0.186 0.000 1.079 58 I CA 0.367 61.678 61.300 0.019 0.000 1.387 58 I CB 1.266 39.108 38.000 -0.262 0.000 1.404 58 I HN 0.858 nan 8.210 nan 0.000 0.522 59 S N 3.887 119.675 115.700 0.146 0.000 2.505 59 S HA 0.170 4.639 4.470 -0.001 0.000 0.216 59 S C 0.462 175.138 174.600 0.126 0.000 1.018 59 S CA -0.360 57.959 58.200 0.198 0.000 0.911 59 S CB 0.223 63.497 63.200 0.124 0.000 0.818 59 S HN 0.731 nan 8.310 nan 0.000 0.497 60 N N 0.295 119.052 118.700 0.096 0.000 2.371 60 N HA 0.481 5.220 4.740 -0.001 0.000 0.280 60 N C -2.080 173.485 175.510 0.092 0.000 1.084 60 N CA -0.214 52.878 53.050 0.070 0.000 0.892 60 N CB 2.208 40.737 38.487 0.069 0.000 1.653 60 N HN 0.360 nan 8.380 nan 0.000 0.480 61 M N 1.722 121.350 119.600 0.046 0.000 2.421 61 M HA 0.380 4.860 4.480 -0.001 0.000 0.287 61 M C -1.676 174.650 176.300 0.043 0.000 1.183 61 M CA -0.289 55.061 55.300 0.084 0.000 0.916 61 M CB 2.126 34.749 32.600 0.038 0.000 1.701 61 M HN 0.372 nan 8.290 nan 0.000 0.470 62 T N 5.258 119.855 114.554 0.071 0.000 2.809 62 T HA 0.638 4.988 4.350 -0.001 0.000 0.284 62 T C -0.842 173.894 174.700 0.060 0.000 0.992 62 T CA -0.413 61.711 62.100 0.041 0.000 0.957 62 T CB 0.884 69.767 68.868 0.025 0.000 0.942 62 T HN 0.507 nan 8.240 nan 0.000 0.439 63 I N 3.343 123.939 120.570 0.044 0.000 2.436 63 I HA 0.456 4.625 4.170 -0.001 0.000 0.289 63 I C 0.182 176.328 176.117 0.048 0.000 1.010 63 I CA -0.930 60.406 61.300 0.061 0.000 1.098 63 I CB 1.820 39.853 38.000 0.055 0.000 1.266 63 I HN 0.312 nan 8.210 nan 0.000 0.434 64 R N 4.358 124.893 120.500 0.059 0.000 2.346 64 R HA 0.638 4.977 4.340 -0.001 0.000 0.311 64 R C -0.584 175.755 176.300 0.066 0.000 0.983 64 R CA -0.446 55.684 56.100 0.051 0.000 0.880 64 R CB 1.853 32.181 30.300 0.047 0.000 1.100 64 R HN 0.788 nan 8.270 nan 0.000 0.453 65 S N 0.184 115.913 115.700 0.050 0.000 2.570 65 S HA 0.796 5.265 4.470 -0.001 0.000 0.270 65 S C -0.259 174.360 174.600 0.032 0.000 1.149 65 S CA -0.438 57.795 58.200 0.055 0.000 0.837 65 S CB 2.390 65.619 63.200 0.048 0.000 1.124 65 S HN 0.668 nan 8.310 nan 0.000 0.465 66 G N 0.434 109.252 108.800 0.030 0.000 3.481 66 G HA2 0.363 4.322 3.960 -0.001 0.000 0.180 66 G HA3 0.363 4.322 3.960 -0.001 0.000 0.180 66 G C -0.486 174.400 174.900 -0.023 0.000 1.345 66 G CA -0.108 44.994 45.100 0.003 0.000 1.104 66 G HN 0.576 nan 8.290 nan 0.000 0.749 67 D N -0.289 120.094 120.400 -0.028 0.000 2.269 67 D HA 0.166 4.805 4.640 -0.001 0.000 0.208 67 D C -0.092 176.002 176.300 -0.343 0.000 0.963 67 D CA 0.984 54.900 54.000 -0.139 0.000 0.864 67 D CB 0.133 40.888 40.800 -0.075 0.000 0.936 67 D HN 0.248 nan 8.370 nan 0.000 0.505 68 Y N -0.636 119.642 120.300 -0.037 0.000 2.633 68 Y HA 0.342 4.891 4.550 -0.001 0.000 0.339 68 Y C 0.287 176.232 175.900 0.074 0.000 1.045 68 Y CA -1.410 56.716 58.100 0.043 0.000 1.098 68 Y CB 1.313 39.810 38.460 0.062 0.000 1.296 68 Y HN -0.324 nan 8.280 nan 0.000 0.494 69 I N 2.395 123.142 120.570 0.295 0.000 2.452 69 I HA -0.004 4.165 4.170 -0.001 0.000 0.287 69 I C 0.176 176.457 176.117 0.273 0.000 1.079 69 I CA 0.219 61.655 61.300 0.227 0.000 1.387 69 I CB 0.569 38.691 38.000 0.203 0.000 1.404 69 I HN 0.763 nan 8.210 nan 0.000 0.522 70 D N 4.088 124.609 120.400 0.201 0.000 2.324 70 D HA 0.047 4.686 4.640 -0.001 0.000 0.212 70 D C 0.621 177.019 176.300 0.163 0.000 0.984 70 D CA 0.761 54.880 54.000 0.198 0.000 0.885 70 D CB 0.732 41.608 40.800 0.128 0.000 0.996 70 D HN 0.494 nan 8.370 nan 0.000 0.505 71 N N 0.106 118.889 118.700 0.138 0.000 2.555 71 N HA 0.270 5.009 4.740 -0.001 0.000 0.265 71 N C -1.865 173.724 175.510 0.131 0.000 1.135 71 N CA -0.307 52.814 53.050 0.119 0.000 0.925 71 N CB 2.091 40.620 38.487 0.070 0.000 1.662 71 N HN -0.176 nan 8.380 nan 0.000 0.489 72 I N 1.118 121.785 120.570 0.162 0.000 2.545 72 I HA 0.385 4.554 4.170 -0.001 0.000 0.292 72 I C -0.218 175.997 176.117 0.163 0.000 1.040 72 I CA -0.557 60.870 61.300 0.212 0.000 1.068 72 I CB 2.063 40.267 38.000 0.341 0.000 1.251 72 I HN 0.363 nan 8.210 nan 0.000 0.424 73 S N 5.625 121.413 115.700 0.146 0.000 2.546 73 S HA 0.865 5.335 4.470 -0.001 0.000 0.274 73 S C -1.257 173.455 174.600 0.188 0.000 1.121 73 S CA -0.456 57.773 58.200 0.049 0.000 0.887 73 S CB 1.430 64.595 63.200 -0.058 0.000 1.094 73 S HN 0.459 nan 8.310 nan 0.000 0.474 74 F N 0.908 120.915 119.950 0.095 0.000 2.686 74 F HA 0.853 5.380 4.527 -0.000 0.000 0.311 74 F C -0.951 174.836 175.800 -0.022 0.000 1.128 74 F CA -0.952 57.066 58.000 0.030 0.000 0.946 74 F CB 1.125 40.142 39.000 0.027 0.000 1.336 74 F HN 0.582 nan 8.300 nan 0.000 0.457 75 E N 0.657 121.048 120.200 0.318 0.000 2.256 75 E HA 0.592 4.942 4.350 -0.001 0.000 0.267 75 E C -0.979 175.761 176.600 0.233 0.000 0.892 75 E CA -0.829 55.689 56.400 0.196 0.000 0.775 75 E CB 2.153 31.907 29.700 0.091 0.000 1.207 75 E HN 0.937 nan 8.360 nan 0.000 0.420 76 T N 0.335 114.995 114.554 0.176 0.000 2.912 76 T HA 0.176 4.525 4.350 -0.001 0.000 0.280 76 T C 1.141 175.822 174.700 -0.032 0.000 0.989 76 T CA -0.472 61.695 62.100 0.111 0.000 0.995 76 T CB 0.829 69.831 68.868 0.224 0.000 1.077 76 T HN 0.603 nan 8.240 nan 0.000 0.531 77 N N 0.760 119.304 118.700 -0.259 0.000 2.520 77 N HA -0.096 4.643 4.740 -0.001 0.000 0.185 77 N C 1.148 176.580 175.510 -0.129 0.000 1.068 77 N CA 0.868 53.735 53.050 -0.304 0.000 0.911 77 N CB -0.489 37.541 38.487 -0.761 0.000 0.961 77 N HN 0.701 nan 8.380 nan 0.000 0.446 78 M N -0.840 118.729 119.600 -0.052 0.000 2.383 78 M HA 0.254 4.733 4.480 -0.001 0.000 0.247 78 M C 0.677 177.001 176.300 0.041 0.000 1.117 78 M CA 0.281 55.586 55.300 0.008 0.000 0.995 78 M CB 0.534 33.156 32.600 0.038 0.000 1.480 78 M HN 0.282 nan 8.290 nan 0.000 0.485 79 G N 1.988 110.815 108.800 0.044 0.000 2.136 79 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.242 79 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.242 79 G C -0.065 174.881 174.900 0.077 0.000 0.989 79 G CA -0.187 44.943 45.100 0.049 0.000 0.682 79 G HN 0.454 nan 8.290 nan 0.000 0.522 80 R N -0.054 120.527 120.500 0.135 0.000 2.410 80 R HA 0.645 4.985 4.340 -0.001 0.000 0.288 80 R C 0.362 176.729 176.300 0.112 0.000 1.051 80 R CA -0.441 55.776 56.100 0.195 0.000 1.021 80 R CB 0.939 31.485 30.300 0.409 0.000 1.032 80 R HN 0.211 nan 8.270 nan 0.000 0.481 81 R N 1.896 122.430 120.500 0.056 0.000 2.562 81 R HA 0.332 4.672 4.340 -0.001 0.000 0.298 81 R C -1.210 174.971 176.300 -0.198 0.000 0.961 81 R CA -0.699 55.340 56.100 -0.103 0.000 0.881 81 R CB 1.756 32.002 30.300 -0.089 0.000 1.159 81 R HN 0.455 nan 8.270 nan 0.000 0.450 82 F N 1.721 121.229 119.950 -0.735 0.000 2.467 82 F HA 0.506 5.033 4.527 -0.000 0.000 0.336 82 F C 0.561 176.016 175.800 -0.574 0.000 1.123 82 F CA 0.533 58.068 58.000 -0.775 0.000 0.964 82 F CB 1.421 39.366 39.000 -1.759 0.000 1.136 82 F HN 0.819 nan 8.300 nan 0.000 0.447 83 G N 5.175 113.315 108.800 -1.100 0.000 2.642 83 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.231 83 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.231 83 G C -2.905 171.567 174.900 -0.714 0.000 1.338 83 G CA -0.901 43.440 45.100 -1.264 0.000 0.883 83 G HN 0.625 nan 8.290 nan 0.000 0.570 84 P HA 0.471 nan 4.420 nan 0.000 0.268 84 P C -0.924 175.984 177.300 -0.654 0.000 1.204 84 P CA 0.315 63.149 63.100 -0.444 0.000 0.768 84 P CB 0.180 31.744 31.700 -0.226 0.000 0.842 85 Y N 1.609 121.797 120.300 -0.186 0.000 2.350 85 Y HA 0.645 5.194 4.550 -0.001 0.000 0.338 85 Y C 1.061 176.936 175.900 -0.043 0.000 0.961 85 Y CA 0.202 58.215 58.100 -0.145 0.000 1.100 85 Y CB 2.066 40.403 38.460 -0.204 0.000 1.179 85 Y HN 0.792 nan 8.280 nan 0.000 0.454 86 G N 0.889 109.771 108.800 0.136 0.000 2.280 86 G HA2 0.331 4.291 3.960 -0.001 0.000 0.277 86 G HA3 0.331 4.291 3.960 -0.001 0.000 0.277 86 G C -0.407 174.537 174.900 0.072 0.000 1.288 86 G CA -0.454 44.710 45.100 0.107 0.000 1.075 86 G HN 0.953 nan 8.290 nan 0.000 0.480 87 G N -1.375 107.477 108.800 0.086 0.000 2.613 87 G HA2 0.655 4.614 3.960 -0.001 0.000 0.303 87 G HA3 0.655 4.614 3.960 -0.001 0.000 0.303 87 G C 1.050 175.977 174.900 0.044 0.000 1.312 87 G CA 1.090 46.230 45.100 0.067 0.000 1.036 87 G HN 1.859 nan 8.290 nan 0.000 0.513 88 S N -1.552 114.166 115.700 0.031 0.000 2.559 88 S HA 0.374 4.843 4.470 -0.001 0.000 0.226 88 S C 1.063 175.672 174.600 0.015 0.000 1.000 88 S CA 0.233 58.442 58.200 0.016 0.000 0.948 88 S CB 0.454 63.657 63.200 0.005 0.000 0.870 88 S HN 0.867 nan 8.310 nan 0.000 0.497 89 G N 0.558 109.370 108.800 0.020 0.000 2.531 89 G HA2 0.616 4.575 3.960 -0.001 0.000 0.281 89 G HA3 0.616 4.575 3.960 -0.001 0.000 0.281 89 G C 0.585 175.494 174.900 0.015 0.000 1.382 89 G CA -0.188 44.919 45.100 0.010 0.000 1.045 89 G HN 1.188 nan 8.290 nan 0.000 0.533 90 G N -1.462 107.342 108.800 0.006 0.000 2.752 90 G HA2 0.048 4.007 3.960 -0.001 0.000 0.234 90 G HA3 0.048 4.007 3.960 -0.001 0.000 0.234 90 G C 0.005 174.911 174.900 0.009 0.000 1.367 90 G CA 0.110 45.216 45.100 0.010 0.000 0.879 90 G HN 1.384 nan 8.290 nan 0.000 0.563 91 S N -0.049 115.657 115.700 0.011 0.000 2.475 91 S HA 0.756 5.225 4.470 -0.001 0.000 0.298 91 S C 0.594 175.201 174.600 0.012 0.000 1.119 91 S CA 0.270 58.474 58.200 0.008 0.000 1.085 91 S CB 1.649 64.851 63.200 0.004 0.000 1.028 91 S HN 1.782 nan 8.310 nan 0.000 0.489 92 A N 3.403 126.229 122.820 0.009 0.000 2.309 92 A HA 0.677 4.996 4.320 -0.001 0.000 0.298 92 A C -0.217 177.371 177.584 0.006 0.000 1.165 92 A CA -0.665 51.378 52.037 0.010 0.000 0.821 92 A CB 0.091 19.095 19.000 0.007 0.000 1.102 92 A HN 0.879 nan 8.150 nan 0.000 0.500 93 N N -0.059 118.644 118.700 0.006 0.000 2.260 93 N HA 0.592 5.332 4.740 -0.001 0.000 0.293 93 N C -1.326 174.178 175.510 -0.009 0.000 1.058 93 N CA -0.424 52.624 53.050 -0.003 0.000 0.824 93 N CB 2.384 40.867 38.487 -0.006 0.000 1.551 93 N HN 0.531 nan 8.380 nan 0.000 0.475 94 T N 1.613 116.157 114.554 -0.016 0.000 2.841 94 T HA 0.458 4.807 4.350 -0.001 0.000 0.283 94 T C -0.545 174.124 174.700 -0.052 0.000 1.000 94 T CA -0.549 61.537 62.100 -0.023 0.000 0.977 94 T CB 0.731 69.595 68.868 -0.007 0.000 0.979 94 T HN 0.142 nan 8.240 nan 0.000 0.446 95 L N 3.366 124.534 121.223 -0.091 0.000 2.282 95 L HA 0.626 4.965 4.340 -0.001 0.000 0.288 95 L C 0.364 177.193 176.870 -0.068 0.000 1.033 95 L CA -0.622 54.125 54.840 -0.154 0.000 0.807 95 L CB 1.246 43.086 42.059 -0.365 0.000 1.209 95 L HN 0.722 nan 8.230 nan 0.000 0.423 96 S N 1.344 117.031 115.700 -0.021 0.000 2.542 96 S HA 0.433 4.903 4.470 -0.001 0.000 0.293 96 S C -0.027 174.619 174.600 0.077 0.000 1.089 96 S CA -0.860 57.359 58.200 0.032 0.000 0.961 96 S CB 1.739 64.960 63.200 0.035 0.000 1.062 96 S HN 0.674 nan 8.310 nan 0.000 0.483 97 N N -0.084 118.687 118.700 0.118 0.000 2.714 97 N HA -0.159 4.581 4.740 -0.001 0.000 0.253 97 N C -0.264 175.424 175.510 0.298 0.000 1.024 97 N CA 0.948 54.118 53.050 0.199 0.000 0.726 97 N CB -1.701 36.895 38.487 0.181 0.000 0.908 97 N HN 1.231 nan 8.380 nan 0.000 0.542 98 V N -2.366 117.708 119.914 0.267 0.000 3.204 98 V HA 0.769 4.888 4.120 -0.001 0.000 0.316 98 V C 0.242 176.554 176.094 0.363 0.000 1.160 98 V CA -0.876 61.580 62.300 0.260 0.000 1.044 98 V CB 2.178 34.056 31.823 0.091 0.000 1.136 98 V HN 0.282 nan 8.190 nan 0.000 0.455 99 K N 1.092 121.630 120.400 0.229 0.000 2.579 99 K HA 0.622 4.941 4.320 -0.001 0.000 0.250 99 K C -1.554 175.074 176.600 0.047 0.000 0.952 99 K CA -0.578 55.764 56.287 0.093 0.000 0.857 99 K CB 1.941 34.318 32.500 -0.205 0.000 1.123 99 K HN 0.704 nan 8.250 nan 0.000 0.433 100 V N 6.451 126.393 119.914 0.047 0.000 2.521 100 V HA 0.017 4.137 4.120 -0.001 0.000 0.286 100 V C 1.326 177.390 176.094 -0.050 0.000 1.034 100 V CA -0.143 62.164 62.300 0.010 0.000 1.045 100 V CB 0.894 32.670 31.823 -0.077 0.000 0.974 100 V HN 0.819 nan 8.190 nan 0.000 0.480 101 I N 2.595 123.164 120.570 -0.001 0.000 2.810 101 I HA 0.162 4.331 4.170 -0.001 0.000 0.262 101 I C 0.714 176.811 176.117 -0.033 0.000 1.131 101 I CA 0.921 62.195 61.300 -0.044 0.000 1.453 101 I CB -0.008 37.970 38.000 -0.038 0.000 1.161 101 I HN 0.711 nan 8.210 nan 0.000 0.444 102 Q N 0.045 119.872 119.800 0.044 0.000 2.435 102 Q HA 0.562 4.902 4.340 -0.001 0.000 0.282 102 Q C -1.721 174.353 176.000 0.123 0.000 1.020 102 Q CA -0.289 55.536 55.803 0.036 0.000 0.820 102 Q CB 2.483 31.192 28.738 -0.047 0.000 1.436 102 Q HN 0.166 nan 8.270 nan 0.000 0.395 103 I N 3.226 123.842 120.570 0.077 0.000 2.411 103 I HA 0.498 4.667 4.170 -0.001 0.000 0.284 103 I C -0.591 175.566 176.117 0.068 0.000 1.012 103 I CA -0.815 60.540 61.300 0.092 0.000 1.119 103 I CB 1.553 39.584 38.000 0.052 0.000 1.261 103 I HN 0.501 nan 8.210 nan 0.000 0.448 104 N N 3.493 122.262 118.700 0.116 0.000 2.592 104 N HA 0.875 5.615 4.740 -0.001 0.000 0.292 104 N C 0.010 175.539 175.510 0.032 0.000 1.260 104 N CA -0.513 52.567 53.050 0.050 0.000 0.910 104 N CB 2.052 40.612 38.487 0.122 0.000 1.257 104 N HN 0.774 nan 8.380 nan 0.000 0.569 105 G N -1.389 107.407 108.800 -0.006 0.000 2.348 105 G HA2 0.408 4.367 3.960 -0.001 0.000 0.296 105 G HA3 0.408 4.367 3.960 -0.001 0.000 0.296 105 G C -1.759 173.143 174.900 0.004 0.000 1.258 105 G CA -0.294 44.813 45.100 0.011 0.000 0.868 105 G HN 0.495 nan 8.290 nan 0.000 0.488 106 S N -1.248 114.469 115.700 0.028 0.000 2.541 106 S HA 0.887 5.357 4.470 -0.001 0.000 0.280 106 S C -0.573 174.076 174.600 0.081 0.000 1.112 106 S CA 0.484 58.709 58.200 0.041 0.000 0.925 106 S CB 1.296 64.514 63.200 0.031 0.000 1.067 106 S HN 2.151 nan 8.310 nan 0.000 0.479 107 A N 2.532 125.414 122.820 0.103 0.000 2.574 107 A HA 0.883 5.202 4.320 -0.001 0.000 0.297 107 A C 0.206 177.875 177.584 0.141 0.000 1.062 107 A CA -0.167 51.960 52.037 0.151 0.000 0.686 107 A CB 1.165 20.267 19.000 0.169 0.000 1.285 107 A HN 1.110 nan 8.150 nan 0.000 0.403 108 G N -0.479 108.418 108.800 0.162 0.000 3.054 108 G HA2 0.416 4.376 3.960 -0.001 0.000 0.201 108 G HA3 0.416 4.376 3.960 -0.001 0.000 0.201 108 G C -0.078 174.847 174.900 0.042 0.000 1.694 108 G CA 0.499 45.667 45.100 0.114 0.000 0.742 108 G HN 0.484 nan 8.290 nan 0.000 0.790 109 D N -0.391 119.982 120.400 -0.045 0.000 2.312 109 D HA 0.139 4.779 4.640 -0.001 0.000 0.211 109 D C -0.163 175.745 176.300 -0.653 0.000 0.964 109 D CA 0.973 54.751 54.000 -0.370 0.000 0.877 109 D CB 0.218 40.699 40.800 -0.531 0.000 0.924 109 D HN 0.233 nan 8.370 nan 0.000 0.515 110 Y N -0.908 119.502 120.300 0.183 0.000 2.665 110 Y HA 0.393 4.943 4.550 -0.001 0.000 0.336 110 Y C -0.352 175.721 175.900 0.290 0.000 1.085 110 Y CA -1.374 56.847 58.100 0.200 0.000 1.096 110 Y CB 0.948 39.525 38.460 0.195 0.000 1.301 110 Y HN -0.340 nan 8.280 nan 0.000 0.493 111 L N 2.488 123.993 121.223 0.469 0.000 2.312 111 L HA 0.298 4.638 4.340 -0.001 0.000 0.287 111 L C 0.406 177.528 176.870 0.420 0.000 1.091 111 L CA 0.356 55.407 54.840 0.353 0.000 0.846 111 L CB -0.322 41.892 42.059 0.258 0.000 1.219 111 L HN 0.662 nan 8.230 nan 0.000 0.439 112 D N 1.550 122.113 120.400 0.271 0.000 2.162 112 D HA 0.016 4.655 4.640 -0.001 0.000 0.205 112 D C 0.256 176.555 176.300 -0.002 0.000 0.964 112 D CA 1.103 55.118 54.000 0.025 0.000 0.847 112 D CB 0.487 41.249 40.800 -0.064 0.000 0.988 112 D HN 0.603 nan 8.370 nan 0.000 0.480 113 S N -0.579 115.149 115.700 0.047 0.000 2.570 113 S HA 0.631 5.101 4.470 -0.001 0.000 0.270 113 S C -1.116 173.514 174.600 0.049 0.000 1.149 113 S CA -0.979 57.239 58.200 0.030 0.000 0.837 113 S CB 1.998 65.195 63.200 -0.004 0.000 1.124 113 S HN 0.026 nan 8.310 nan 0.000 0.465 114 L N 1.157 122.405 121.223 0.042 0.000 2.370 114 L HA 0.679 5.019 4.340 -0.001 0.000 0.266 114 L C -1.411 175.472 176.870 0.022 0.000 1.002 114 L CA -0.674 54.192 54.840 0.043 0.000 0.818 114 L CB 2.099 44.192 42.059 0.058 0.000 1.325 114 L HN 0.750 nan 8.230 nan 0.000 0.418 115 D N 2.750 123.169 120.400 0.032 0.000 2.469 115 D HA 0.387 5.027 4.640 -0.001 0.000 0.251 115 D C -0.996 175.303 176.300 -0.001 0.000 1.173 115 D CA -0.311 53.677 54.000 -0.019 0.000 0.882 115 D CB 1.199 42.008 40.800 0.014 0.000 1.129 115 D HN 0.102 nan 8.370 nan 0.000 0.549 116 I N 4.088 124.626 120.570 -0.053 0.000 2.336 116 I HA 0.262 4.431 4.170 -0.001 0.000 0.292 116 I C -0.322 175.806 176.117 0.020 0.000 0.991 116 I CA -0.653 60.677 61.300 0.050 0.000 1.227 116 I CB 0.407 38.429 38.000 0.036 0.000 1.366 116 I HN 0.296 nan 8.210 nan 0.000 0.466 117 Y N 7.191 127.566 120.300 0.126 0.000 2.341 117 Y HA 0.531 5.080 4.550 -0.000 0.000 0.337 117 Y C -0.138 175.831 175.900 0.115 0.000 1.014 117 Y CA -0.527 57.608 58.100 0.058 0.000 1.111 117 Y CB 1.400 39.845 38.460 -0.025 0.000 1.194 117 Y HN 0.521 nan 8.280 nan 0.000 0.462 118 Y N -0.942 119.353 120.300 -0.008 0.000 2.624 118 Y HA 0.518 5.068 4.550 -0.001 0.000 0.334 118 Y C -1.329 174.481 175.900 -0.152 0.000 1.155 118 Y CA -1.738 56.314 58.100 -0.080 0.000 1.046 118 Y CB 0.976 39.387 38.460 -0.081 0.000 1.316 118 Y HN 0.351 nan 8.280 nan 0.000 0.457 119 E N 1.944 122.058 120.200 -0.143 0.000 2.259 119 E HA 0.166 4.515 4.350 -0.001 0.000 0.281 119 E C -1.216 175.148 176.600 -0.394 0.000 1.027 119 E CA -0.570 55.590 56.400 -0.399 0.000 0.838 119 E CB 1.841 31.216 29.700 -0.542 0.000 1.066 119 E HN 0.652 nan 8.360 nan 0.000 0.401 120 Q N 3.102 122.655 119.800 -0.411 0.000 2.340 120 Q HA 0.249 4.589 4.340 -0.001 0.000 0.259 120 Q C -1.607 174.166 176.000 -0.378 0.000 0.964 120 Q CA -0.240 55.438 55.803 -0.210 0.000 0.900 120 Q CB 0.396 29.110 28.738 -0.039 0.000 1.228 120 Q HN 0.375 nan 8.270 nan 0.000 0.449 121 Y N 0.000 120.336 120.300 0.059 0.000 2.660 121 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 121 Y CA 0.000 58.121 58.100 0.036 0.000 1.940 121 Y CB 0.000 38.482 38.460 0.036 0.000 1.050 121 Y HN 0.000 nan 8.280 nan 0.000 0.758