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 2c57_1_K DATA FIRST_RESID 1 DATA SEQUENCE MKILVIQGPN LNMLGHRXXX XXGMVTLDQI HEIMQTFVKQ GNLDVELEFF DATA SEQUENCE QTNFEGEIID KIQESVGSDY EGIIINPGAF SHTSIAIADA IMLAGKPVIE DATA SEQUENCE VHLTNIQARE EFRKNSYTGA ACGGVIMGFG PLGYNMALMA MVNILAEMKA DATA SEQUENCE FQEAQKNN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.259 176.300 -0.069 0.000 1.140 1 M CA 0.000 55.271 55.300 -0.049 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 K N 4.881 125.211 120.400 -0.118 0.000 2.211 2 K HA 0.801 5.121 4.320 -0.000 0.000 0.275 2 K C -1.107 175.421 176.600 -0.120 0.000 1.024 2 K CA -0.402 55.776 56.287 -0.183 0.000 0.887 2 K CB 1.104 33.393 32.500 -0.352 0.000 1.084 2 K HN 0.583 nan 8.250 nan 0.000 0.463 3 I N 2.744 123.286 120.570 -0.047 0.000 2.441 3 I HA 0.396 4.566 4.170 -0.000 0.000 0.295 3 I C -0.620 175.572 176.117 0.124 0.000 0.994 3 I CA -1.276 60.064 61.300 0.066 0.000 1.144 3 I CB 1.522 39.545 38.000 0.038 0.000 1.314 3 I HN 0.609 nan 8.210 nan 0.000 0.445 4 L N 7.734 129.091 121.223 0.224 0.000 2.282 4 L HA 0.468 4.808 4.340 -0.000 0.000 0.288 4 L C -0.479 176.434 176.870 0.072 0.000 1.033 4 L CA -0.357 54.566 54.840 0.138 0.000 0.807 4 L CB 1.456 43.495 42.059 -0.033 0.000 1.209 4 L HN 0.292 nan 8.230 nan 0.000 0.423 5 V N 6.531 126.479 119.914 0.058 0.000 2.350 5 V HA 0.445 4.565 4.120 -0.000 0.000 0.276 5 V C 0.210 176.437 176.094 0.222 0.000 1.028 5 V CA -0.490 61.906 62.300 0.161 0.000 0.860 5 V CB 0.893 32.854 31.823 0.230 0.000 0.990 5 V HN 0.575 nan 8.190 nan 0.000 0.453 6 I N 5.098 125.808 120.570 0.232 0.000 2.328 6 I HA 0.358 4.528 4.170 -0.000 0.000 0.287 6 I C -0.205 176.066 176.117 0.258 0.000 1.012 6 I CA -0.407 61.062 61.300 0.281 0.000 1.195 6 I CB 1.383 39.533 38.000 0.251 0.000 1.350 6 I HN 0.553 nan 8.210 nan 0.000 0.464 7 Q N 5.215 125.157 119.800 0.236 0.000 2.257 7 Q HA 0.445 4.785 4.340 -0.000 0.000 0.255 7 Q C 0.301 176.355 176.000 0.090 0.000 0.920 7 Q CA -0.323 55.580 55.803 0.167 0.000 0.927 7 Q CB 2.339 31.161 28.738 0.139 0.000 1.229 7 Q HN 0.800 nan 8.270 nan 0.000 0.433 8 G N 2.880 111.723 108.800 0.071 0.000 2.532 8 G HA2 0.459 4.419 3.960 -0.000 0.000 0.291 8 G HA3 0.459 4.419 3.960 -0.000 0.000 0.291 8 G C -2.379 172.466 174.900 -0.092 0.000 1.349 8 G CA -1.181 43.927 45.100 0.013 0.000 1.038 8 G HN 0.376 nan 8.290 nan 0.000 0.518 9 P HA -0.005 nan 4.420 nan 0.000 0.267 9 P C 0.011 177.204 177.300 -0.177 0.000 1.200 9 P CA 0.167 63.103 63.100 -0.273 0.000 0.772 9 P CB 0.702 32.059 31.700 -0.571 0.000 0.855 10 N N -0.147 118.482 118.700 -0.118 0.000 2.922 10 N HA -0.211 4.528 4.740 -0.000 0.000 0.224 10 N C 1.369 176.845 175.510 -0.056 0.000 0.833 10 N CA 1.349 54.354 53.050 -0.076 0.000 1.103 10 N CB -1.787 36.657 38.487 -0.072 0.000 1.000 10 N HN 0.424 nan 8.380 nan 0.000 0.621 11 L N 1.732 122.924 121.223 -0.052 0.000 2.197 11 L HA -0.203 4.137 4.340 -0.000 0.000 0.215 11 L C 2.091 178.925 176.870 -0.061 0.000 1.095 11 L CA 1.916 56.735 54.840 -0.036 0.000 0.764 11 L CB -0.540 41.513 42.059 -0.009 0.000 0.897 11 L HN 0.426 nan 8.230 nan 0.000 0.436 12 N N -0.499 118.163 118.700 -0.063 0.000 2.459 12 N HA -0.169 4.570 4.740 -0.000 0.000 0.181 12 N C 1.295 176.767 175.510 -0.063 0.000 1.046 12 N CA 0.899 53.907 53.050 -0.071 0.000 0.904 12 N CB -0.162 38.292 38.487 -0.055 0.000 0.964 12 N HN 0.336 nan 8.380 nan 0.000 0.444 13 M N 0.925 120.495 119.600 -0.051 0.000 2.581 13 M HA 0.248 4.728 4.480 -0.000 0.000 0.224 13 M C 0.030 176.305 176.300 -0.042 0.000 1.171 13 M CA -0.177 55.098 55.300 -0.042 0.000 0.993 13 M CB -0.761 31.818 32.600 -0.034 0.000 1.685 13 M HN 0.043 nan 8.290 nan 0.000 0.479 14 L N 0.176 121.367 121.223 -0.054 0.000 2.410 14 L HA 0.383 4.723 4.340 -0.000 0.000 0.273 14 L C 1.376 178.217 176.870 -0.049 0.000 1.144 14 L CA 0.218 55.028 54.840 -0.050 0.000 0.863 14 L CB 0.327 42.348 42.059 -0.063 0.000 1.140 14 L HN 0.639 nan 8.230 nan 0.000 0.463 15 G N 0.291 109.070 108.800 -0.036 0.000 2.307 15 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.210 15 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.210 15 G C 0.599 175.485 174.900 -0.025 0.000 1.005 15 G CA 0.642 45.722 45.100 -0.032 0.000 0.634 15 G HN 0.819 nan 8.290 nan 0.000 0.496 16 H N -0.269 118.786 119.070 -0.024 0.000 2.422 16 H HA 0.780 5.336 4.556 -0.000 0.000 0.303 16 H C 2.040 177.358 175.328 -0.016 0.000 1.033 16 H CA 1.965 58.002 56.048 -0.019 0.000 1.335 16 H CB -0.645 29.106 29.762 -0.018 0.000 1.458 16 H HN 1.276 nan 8.280 nan 0.000 0.556 24 M N 0.715 120.309 119.600 -0.010 0.000 3.763 24 M HA 0.594 5.074 4.480 -0.000 0.000 0.183 24 M C -0.122 176.166 176.300 -0.020 0.000 1.544 24 M CA 0.006 55.298 55.300 -0.014 0.000 1.722 24 M CB -1.350 31.242 32.600 -0.012 0.000 1.155 24 M HN 0.800 nan 8.290 nan 0.000 0.528 25 V N 1.024 120.923 119.914 -0.026 0.000 2.680 25 V HA 0.672 4.792 4.120 -0.000 0.000 0.309 25 V C 0.694 176.751 176.094 -0.062 0.000 1.052 25 V CA -0.492 61.784 62.300 -0.040 0.000 0.908 25 V CB 2.109 33.911 31.823 -0.034 0.000 1.001 25 V HN 0.821 nan 8.190 nan 0.000 0.431 26 T N 1.232 115.736 114.554 -0.083 0.000 2.874 26 T HA 0.397 4.747 4.350 -0.000 0.000 0.281 26 T C 0.944 175.530 174.700 -0.190 0.000 0.994 26 T CA -0.409 61.621 62.100 -0.116 0.000 1.015 26 T CB 1.211 70.014 68.868 -0.108 0.000 1.028 26 T HN 0.382 nan 8.240 nan 0.000 0.523 27 L N 0.753 121.837 121.223 -0.232 0.000 2.017 27 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 27 L C 2.012 178.535 176.870 -0.578 0.000 1.073 27 L CA 1.958 56.549 54.840 -0.415 0.000 0.745 27 L CB -1.133 40.703 42.059 -0.371 0.000 0.894 27 L HN 0.721 nan 8.230 nan 0.000 0.432 28 D N -0.567 119.619 120.400 -0.356 0.000 2.133 28 D HA -0.272 4.367 4.640 -0.000 0.000 0.192 28 D C 2.180 178.333 176.300 -0.245 0.000 1.001 28 D CA 1.659 55.498 54.000 -0.268 0.000 0.844 28 D CB -0.208 40.512 40.800 -0.133 0.000 0.944 28 D HN 0.524 nan 8.370 nan 0.000 0.447 29 Q N -0.205 119.478 119.800 -0.195 0.000 2.135 29 Q HA -0.115 4.225 4.340 -0.000 0.000 0.204 29 Q C 2.473 178.367 176.000 -0.176 0.000 0.981 29 Q CA 0.806 56.524 55.803 -0.143 0.000 0.856 29 Q CB -0.077 28.600 28.738 -0.102 0.000 0.902 29 Q HN 0.377 nan 8.270 nan 0.000 0.425 30 I N -0.451 119.946 120.570 -0.288 0.000 2.179 30 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 30 I C 1.952 177.904 176.117 -0.275 0.000 1.088 30 I CA 1.431 62.547 61.300 -0.307 0.000 1.357 30 I CB -0.306 37.410 38.000 -0.474 0.000 1.051 30 I HN 0.298 nan 8.210 nan 0.000 0.409 31 H N 0.625 119.423 119.070 -0.454 0.000 2.321 31 H HA -0.172 4.384 4.556 -0.000 0.000 0.300 31 H C 2.136 177.259 175.328 -0.342 0.000 1.087 31 H CA 1.392 57.019 56.048 -0.702 0.000 1.319 31 H CB -0.031 28.863 29.762 -1.446 0.000 1.379 31 H HN 0.472 nan 8.280 nan 0.000 0.501 32 E N 0.915 121.051 120.200 -0.106 0.000 2.265 32 E HA -0.142 4.208 4.350 -0.000 0.000 0.196 32 E C 1.938 178.563 176.600 0.042 0.000 0.996 32 E CA 0.798 57.196 56.400 -0.002 0.000 0.832 32 E CB -0.152 29.542 29.700 -0.009 0.000 0.756 32 E HN 0.549 nan 8.360 nan 0.000 0.491 33 I N 1.174 121.753 120.570 0.016 0.000 2.179 33 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 33 I C 2.691 178.887 176.117 0.130 0.000 1.088 33 I CA 1.297 62.633 61.300 0.059 0.000 1.357 33 I CB -0.199 37.818 38.000 0.027 0.000 1.051 33 I HN 0.171 nan 8.210 nan 0.000 0.409 34 M N -0.391 119.290 119.600 0.135 0.000 2.073 34 M HA -0.325 4.155 4.480 -0.000 0.000 0.258 34 M C 2.343 178.808 176.300 0.274 0.000 1.070 34 M CA 1.983 57.414 55.300 0.219 0.000 1.103 34 M CB -0.790 31.973 32.600 0.270 0.000 1.321 34 M HN 0.190 nan 8.290 nan 0.000 0.405 35 Q N 0.186 120.134 119.800 0.247 0.000 2.029 35 Q HA -0.177 4.163 4.340 -0.000 0.000 0.209 35 Q C 2.016 178.118 176.000 0.170 0.000 0.999 35 Q CA 2.925 58.852 55.803 0.207 0.000 0.857 35 Q CB -0.553 28.291 28.738 0.177 0.000 0.926 35 Q HN 0.492 nan 8.270 nan 0.000 0.415 36 T N 0.117 114.762 114.554 0.152 0.000 2.699 36 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 36 T C 1.329 176.119 174.700 0.150 0.000 1.036 36 T CA 1.374 63.548 62.100 0.124 0.000 1.147 36 T CB -0.488 68.446 68.868 0.109 0.000 0.862 36 T HN 0.302 nan 8.240 nan 0.000 0.446 37 F N 1.663 121.644 119.950 0.052 0.000 2.134 37 F HA -0.134 4.393 4.527 -0.000 0.000 0.299 37 F C 2.153 177.979 175.800 0.042 0.000 1.097 37 F CA 0.889 58.917 58.000 0.047 0.000 1.264 37 F CB -0.376 38.659 39.000 0.058 0.000 1.001 37 F HN -0.052 nan 8.300 nan 0.000 0.479 38 V N 0.356 120.371 119.914 0.167 0.000 2.255 38 V HA -0.210 3.910 4.120 -0.000 0.000 0.243 38 V C 2.714 178.801 176.094 -0.012 0.000 1.038 38 V CA 2.538 64.871 62.300 0.055 0.000 1.008 38 V CB -1.764 30.132 31.823 0.122 0.000 0.645 38 V HN 0.340 nan 8.190 nan 0.000 0.449 39 K N 0.054 120.472 120.400 0.030 0.000 2.218 39 K HA -0.270 4.050 4.320 -0.000 0.000 0.205 39 K C 2.081 178.669 176.600 -0.021 0.000 1.046 39 K CA 2.089 58.385 56.287 0.014 0.000 0.933 39 K CB -0.625 31.897 32.500 0.037 0.000 0.728 39 K HN 0.579 nan 8.250 nan 0.000 0.454 40 Q N -0.360 119.411 119.800 -0.049 0.000 2.159 40 Q HA 0.046 4.386 4.340 -0.000 0.000 0.194 40 Q C 2.428 178.335 176.000 -0.156 0.000 0.968 40 Q CA 1.684 57.434 55.803 -0.087 0.000 0.837 40 Q CB -0.655 28.038 28.738 -0.074 0.000 0.920 40 Q HN 0.450 nan 8.270 nan 0.000 0.485 41 G N 1.785 110.413 108.800 -0.286 0.000 2.601 41 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.214 41 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.214 41 G C 0.711 175.508 174.900 -0.172 0.000 1.132 41 G CA 0.810 45.710 45.100 -0.333 0.000 0.761 41 G HN 0.608 nan 8.290 nan 0.000 0.550 42 N N -1.503 117.130 118.700 -0.113 0.000 2.693 42 N HA -0.155 4.585 4.740 -0.000 0.000 0.249 42 N C 0.019 175.499 175.510 -0.051 0.000 1.119 42 N CA 0.689 53.699 53.050 -0.066 0.000 0.717 42 N CB -1.348 37.105 38.487 -0.056 0.000 1.071 42 N HN 0.422 nan 8.380 nan 0.000 0.555 43 L N 0.406 121.597 121.223 -0.053 0.000 2.290 43 L HA 0.244 4.584 4.340 -0.000 0.000 0.284 43 L C 1.053 177.917 176.870 -0.010 0.000 1.078 43 L CA -0.481 54.344 54.840 -0.026 0.000 0.815 43 L CB 0.770 42.823 42.059 -0.011 0.000 1.162 43 L HN 0.014 nan 8.230 nan 0.000 0.435 44 D N 4.005 124.399 120.400 -0.010 0.000 2.429 44 D HA 0.104 4.744 4.640 -0.000 0.000 0.253 44 D C -1.042 175.252 176.300 -0.010 0.000 1.294 44 D CA 0.184 54.176 54.000 -0.012 0.000 1.063 44 D CB 0.421 41.212 40.800 -0.015 0.000 1.096 44 D HN 0.229 nan 8.370 nan 0.000 0.516 45 V N 3.871 123.780 119.914 -0.008 0.000 2.509 45 V HA 0.113 4.232 4.120 -0.000 0.000 0.289 45 V C -0.318 175.758 176.094 -0.031 0.000 1.026 45 V CA -0.936 61.358 62.300 -0.010 0.000 0.872 45 V CB 1.755 33.592 31.823 0.024 0.000 1.017 45 V HN 0.285 nan 8.190 nan 0.000 0.436 46 E N 4.328 124.488 120.200 -0.067 0.000 2.257 46 E HA 0.484 4.834 4.350 -0.000 0.000 0.278 46 E C -0.661 175.857 176.600 -0.136 0.000 1.049 46 E CA 0.217 56.556 56.400 -0.102 0.000 0.876 46 E CB 0.850 30.470 29.700 -0.134 0.000 1.035 46 E HN 0.519 nan 8.360 nan 0.000 0.419 47 L N 2.636 123.749 121.223 -0.183 0.000 2.331 47 L HA 0.500 4.839 4.340 -0.000 0.000 0.275 47 L C 0.127 176.676 176.870 -0.535 0.000 1.022 47 L CA -0.698 53.940 54.840 -0.337 0.000 0.812 47 L CB 1.624 43.436 42.059 -0.412 0.000 1.257 47 L HN 0.527 nan 8.230 nan 0.000 0.435 48 E N 1.847 121.730 120.200 -0.527 0.000 2.248 48 E HA 0.511 4.861 4.350 -0.000 0.000 0.267 48 E C -1.765 174.466 176.600 -0.615 0.000 0.877 48 E CA -0.641 55.460 56.400 -0.500 0.000 0.759 48 E CB 1.613 31.277 29.700 -0.060 0.000 1.182 48 E HN 0.294 nan 8.360 nan 0.000 0.418 49 F N 3.673 123.589 119.950 -0.057 0.000 2.443 49 F HA 0.548 5.075 4.527 -0.000 0.000 0.335 49 F C -0.538 175.330 175.800 0.114 0.000 1.104 49 F CA -0.934 56.982 58.000 -0.140 0.000 1.013 49 F CB 1.142 39.771 39.000 -0.618 0.000 1.136 49 F HN 0.370 nan 8.300 nan 0.000 0.470 50 F N 3.630 123.668 119.950 0.145 0.000 2.573 50 F HA 0.433 4.960 4.527 -0.000 0.000 0.316 50 F C -1.273 174.618 175.800 0.151 0.000 1.148 50 F CA -0.413 57.660 58.000 0.122 0.000 0.940 50 F CB 1.438 40.474 39.000 0.060 0.000 1.214 50 F HN 0.435 nan 8.300 nan 0.000 0.448 51 Q N 4.582 124.133 119.800 -0.415 0.000 2.353 51 Q HA 0.558 4.898 4.340 -0.000 0.000 0.268 51 Q C -1.622 174.040 176.000 -0.564 0.000 1.045 51 Q CA -0.250 55.376 55.803 -0.295 0.000 0.811 51 Q CB 2.320 31.005 28.738 -0.087 0.000 1.305 51 Q HN 0.898 nan 8.270 nan 0.000 0.447 52 T N 2.063 116.440 114.554 -0.295 0.000 2.868 52 T HA 0.448 4.798 4.350 -0.000 0.000 0.306 52 T C -0.471 174.276 174.700 0.079 0.000 1.224 52 T CA -0.477 61.548 62.100 -0.124 0.000 1.012 52 T CB 0.859 69.689 68.868 -0.062 0.000 1.221 52 T HN 0.585 nan 8.240 nan 0.000 0.499 53 N N 1.456 120.281 118.700 0.207 0.000 2.235 53 N HA 0.239 4.979 4.740 -0.000 0.000 0.209 53 N C -1.089 174.506 175.510 0.143 0.000 1.122 53 N CA 0.094 53.198 53.050 0.089 0.000 0.845 53 N CB 0.017 38.477 38.487 -0.045 0.000 1.004 53 N HN 0.424 nan 8.380 nan 0.000 0.499 54 F N 0.760 120.854 119.950 0.240 0.000 2.402 54 F HA 0.263 4.790 4.527 -0.000 0.000 0.355 54 F C 1.737 177.683 175.800 0.243 0.000 1.123 54 F CA -1.135 57.010 58.000 0.243 0.000 1.021 54 F CB 1.567 40.651 39.000 0.141 0.000 1.160 54 F HN -0.061 nan 8.300 nan 0.000 0.451 55 E N 2.766 123.024 120.200 0.096 0.000 2.086 55 E HA -0.229 4.121 4.350 -0.000 0.000 0.200 55 E C 2.233 178.831 176.600 -0.004 0.000 1.012 55 E CA 1.808 58.022 56.400 -0.310 0.000 0.812 55 E CB -0.101 29.169 29.700 -0.718 0.000 0.743 55 E HN 0.955 nan 8.360 nan 0.000 0.453 56 G N 0.400 109.249 108.800 0.082 0.000 2.442 56 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.219 56 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.219 56 G C 1.325 176.300 174.900 0.125 0.000 1.141 56 G CA 0.907 46.062 45.100 0.091 0.000 0.763 56 G HN 0.336 nan 8.290 nan 0.000 0.554 57 E N -0.236 120.100 120.200 0.226 0.000 2.208 57 E HA 0.027 4.377 4.350 -0.000 0.000 0.193 57 E C 2.508 179.282 176.600 0.291 0.000 0.988 57 E CA 0.080 56.631 56.400 0.252 0.000 0.828 57 E CB -0.047 29.860 29.700 0.346 0.000 0.763 57 E HN 0.507 nan 8.360 nan 0.000 0.478 58 I N 0.787 121.536 120.570 0.298 0.000 2.179 58 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 58 I C 2.318 178.491 176.117 0.095 0.000 1.088 58 I CA 1.112 62.558 61.300 0.243 0.000 1.357 58 I CB -0.401 37.754 38.000 0.259 0.000 1.051 58 I HN 0.116 nan 8.210 nan 0.000 0.409 59 I N 0.990 121.598 120.570 0.063 0.000 2.163 59 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 59 I C 2.153 178.260 176.117 -0.016 0.000 1.085 59 I CA 1.576 62.884 61.300 0.013 0.000 1.347 59 I CB -0.519 37.480 38.000 -0.001 0.000 1.044 59 I HN 0.191 nan 8.210 nan 0.000 0.408 60 D N 0.615 121.007 120.400 -0.015 0.000 2.144 60 D HA -0.196 4.444 4.640 -0.000 0.000 0.199 60 D C 2.117 178.345 176.300 -0.120 0.000 0.984 60 D CA 1.211 55.178 54.000 -0.056 0.000 0.834 60 D CB -0.101 40.671 40.800 -0.046 0.000 0.955 60 D HN 0.104 nan 8.370 nan 0.000 0.465 61 K N 0.256 120.559 120.400 -0.161 0.000 2.062 61 K HA 0.050 4.370 4.320 -0.000 0.000 0.205 61 K C 2.043 178.496 176.600 -0.246 0.000 1.051 61 K CA 0.551 56.650 56.287 -0.315 0.000 0.941 61 K CB -0.209 31.979 32.500 -0.520 0.000 0.719 61 K HN 0.103 nan 8.250 nan 0.000 0.440 62 I N 0.783 121.268 120.570 -0.141 0.000 2.179 62 I HA -0.341 3.829 4.170 -0.000 0.000 0.242 62 I C 2.284 178.338 176.117 -0.105 0.000 1.088 62 I CA 1.423 62.656 61.300 -0.111 0.000 1.357 62 I CB -0.326 37.646 38.000 -0.047 0.000 1.051 62 I HN 0.305 nan 8.210 nan 0.000 0.409 63 Q N 0.413 120.162 119.800 -0.084 0.000 2.181 63 Q HA -0.263 4.077 4.340 -0.000 0.000 0.205 63 Q C 1.986 177.933 176.000 -0.087 0.000 0.980 63 Q CA 1.562 57.323 55.803 -0.069 0.000 0.862 63 Q CB -0.142 28.563 28.738 -0.055 0.000 0.905 63 Q HN 0.541 nan 8.270 nan 0.000 0.429 64 E N 0.039 120.160 120.200 -0.131 0.000 2.274 64 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 64 E C 2.120 178.628 176.600 -0.153 0.000 0.996 64 E CA 0.886 57.203 56.400 -0.138 0.000 0.840 64 E CB 0.100 29.691 29.700 -0.183 0.000 0.772 64 E HN 0.289 nan 8.360 nan 0.000 0.491 65 S N 0.250 115.821 115.700 -0.215 0.000 2.370 65 S HA -0.156 4.314 4.470 -0.000 0.000 0.226 65 S C 2.086 176.667 174.600 -0.031 0.000 1.033 65 S CA 1.205 59.277 58.200 -0.213 0.000 1.011 65 S CB -0.548 62.525 63.200 -0.211 0.000 0.852 65 S HN 0.115 nan 8.310 nan 0.000 0.457 66 V N 1.850 121.743 119.914 -0.035 0.000 2.876 66 V HA -0.059 4.061 4.120 -0.000 0.000 0.265 66 V C 1.567 177.671 176.094 0.016 0.000 1.135 66 V CA 1.103 63.400 62.300 -0.005 0.000 1.152 66 V CB -2.105 29.709 31.823 -0.015 0.000 0.727 66 V HN 0.681 nan 8.190 nan 0.000 0.511 67 G N -1.180 107.637 108.800 0.029 0.000 2.348 67 G HA2 0.431 4.391 3.960 -0.000 0.000 0.312 67 G HA3 0.431 4.391 3.960 -0.000 0.000 0.312 67 G C 0.631 175.581 174.900 0.083 0.000 1.126 67 G CA 0.407 45.534 45.100 0.044 0.000 0.865 67 G HN 0.151 nan 8.290 nan 0.000 0.474 68 S N 2.217 117.945 115.700 0.047 0.000 1.736 68 S HA -0.366 4.104 4.470 -0.000 0.000 0.536 68 S C 2.186 176.812 174.600 0.043 0.000 0.915 68 S CA 2.628 60.847 58.200 0.031 0.000 3.375 68 S CB -0.656 62.545 63.200 0.002 0.000 2.348 68 S HN 0.993 nan 8.310 nan 0.000 0.574 69 D N 0.120 120.507 120.400 -0.023 0.000 2.682 69 D HA -0.214 4.426 4.640 -0.000 0.000 0.201 69 D C 0.149 176.285 176.300 -0.274 0.000 1.052 69 D CA 1.542 55.451 54.000 -0.151 0.000 0.963 69 D CB -0.705 39.957 40.800 -0.229 0.000 0.863 69 D HN 0.578 nan 8.370 nan 0.000 0.469 70 Y N 0.037 120.316 120.300 -0.035 0.000 2.341 70 Y HA 0.363 4.913 4.550 -0.000 0.000 0.340 70 Y C 1.159 177.046 175.900 -0.023 0.000 0.997 70 Y CA -0.599 57.480 58.100 -0.036 0.000 1.149 70 Y CB 1.416 39.850 38.460 -0.042 0.000 1.171 70 Y HN -0.198 nan 8.280 nan 0.000 0.494 71 E N 1.720 121.974 120.200 0.089 0.000 2.400 71 E HA 0.232 4.582 4.350 -0.000 0.000 0.195 71 E C 0.669 177.315 176.600 0.075 0.000 1.012 71 E CA 0.202 56.642 56.400 0.067 0.000 0.875 71 E CB 0.649 30.368 29.700 0.032 0.000 0.859 71 E HN 0.784 nan 8.360 nan 0.000 0.498 72 G N 0.121 108.979 108.800 0.096 0.000 2.698 72 G HA2 0.588 4.548 3.960 -0.000 0.000 0.293 72 G HA3 0.588 4.548 3.960 -0.000 0.000 0.293 72 G C -1.519 173.432 174.900 0.084 0.000 1.437 72 G CA -0.778 44.367 45.100 0.075 0.000 0.852 72 G HN -0.015 nan 8.290 nan 0.000 0.499 73 I N 0.739 121.344 120.570 0.057 0.000 2.498 73 I HA 0.454 4.624 4.170 -0.000 0.000 0.290 73 I C -0.612 175.538 176.117 0.056 0.000 1.032 73 I CA -0.697 60.633 61.300 0.051 0.000 1.073 73 I CB 2.240 40.253 38.000 0.021 0.000 1.251 73 I HN 0.213 nan 8.210 nan 0.000 0.426 74 I N 6.831 127.450 120.570 0.082 0.000 2.412 74 I HA 0.547 4.717 4.170 -0.000 0.000 0.296 74 I C -0.670 175.521 176.117 0.123 0.000 0.987 74 I CA -0.629 60.726 61.300 0.091 0.000 1.180 74 I CB 2.183 40.263 38.000 0.134 0.000 1.340 74 I HN 0.464 nan 8.210 nan 0.000 0.455 75 I N 5.920 126.540 120.570 0.083 0.000 2.680 75 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 75 I C -1.582 174.553 176.117 0.030 0.000 1.244 75 I CA -0.424 60.934 61.300 0.096 0.000 1.042 75 I CB 1.768 39.815 38.000 0.078 0.000 1.277 75 I HN 0.491 nan 8.210 nan 0.000 0.423 76 N N 8.910 127.665 118.700 0.092 0.000 2.816 76 N HA 0.450 5.190 4.740 -0.000 0.000 0.236 76 N C -2.250 173.299 175.510 0.066 0.000 1.076 76 N CA -2.458 50.602 53.050 0.017 0.000 0.902 76 N CB 1.301 39.870 38.487 0.136 0.000 1.149 76 N HN 0.317 nan 8.380 nan 0.000 0.506 77 P HA 0.040 nan 4.420 nan 0.000 0.228 77 P C 0.835 178.180 177.300 0.074 0.000 1.151 77 P CA 0.691 63.872 63.100 0.134 0.000 0.770 77 P CB -0.021 31.775 31.700 0.161 0.000 0.786 78 G N 0.416 109.259 108.800 0.071 0.000 2.581 78 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.291 78 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.291 78 G C 1.349 176.242 174.900 -0.011 0.000 1.277 78 G CA 0.572 45.696 45.100 0.040 0.000 0.959 78 G HN 0.353 nan 8.290 nan 0.000 0.554 79 A N -1.623 121.167 122.820 -0.051 0.000 2.023 79 A HA -0.028 4.292 4.320 -0.000 0.000 0.223 79 A C 2.217 179.910 177.584 0.181 0.000 1.180 79 A CA 2.935 55.016 52.037 0.074 0.000 0.659 79 A CB -0.516 18.464 19.000 -0.033 0.000 0.817 79 A HN 0.937 nan 8.150 nan 0.000 0.466 80 F N 0.305 120.290 119.950 0.057 0.000 2.407 80 F HA -0.032 4.495 4.527 -0.000 0.000 0.299 80 F C 2.621 178.431 175.800 0.016 0.000 1.097 80 F CA 0.394 58.427 58.000 0.056 0.000 1.422 80 F CB -1.209 37.827 39.000 0.060 0.000 1.067 80 F HN 0.162 nan 8.300 nan 0.000 0.539 81 S N -0.569 115.170 115.700 0.066 0.000 2.381 81 S HA -0.254 4.216 4.470 -0.000 0.000 0.230 81 S C 1.768 176.275 174.600 -0.154 0.000 1.052 81 S CA 1.839 59.959 58.200 -0.133 0.000 1.068 81 S CB -0.493 62.484 63.200 -0.372 0.000 0.918 81 S HN 0.487 nan 8.310 nan 0.000 0.448 82 H N -0.266 118.903 119.070 0.164 0.000 2.544 82 H HA 0.154 4.710 4.556 -0.000 0.000 0.269 82 H C 2.117 177.509 175.328 0.107 0.000 0.970 82 H CA 1.601 57.682 56.048 0.055 0.000 1.219 82 H CB -0.102 29.717 29.762 0.094 0.000 1.421 82 H HN 0.644 nan 8.280 nan 0.000 0.555 83 T N -3.421 111.346 114.554 0.356 0.000 2.980 83 T HA 0.065 4.415 4.350 -0.000 0.000 0.252 83 T C 1.122 176.033 174.700 0.352 0.000 0.962 83 T CA -0.136 62.196 62.100 0.385 0.000 0.932 83 T CB -0.129 68.898 68.868 0.265 0.000 1.188 83 T HN 0.040 nan 8.240 nan 0.000 0.500 84 S N 1.542 117.406 115.700 0.273 0.000 3.072 84 S HA 0.358 4.828 4.470 -0.000 0.000 0.306 84 S C 1.226 175.837 174.600 0.018 0.000 1.207 84 S CA -0.624 57.624 58.200 0.081 0.000 1.008 84 S CB -1.137 62.066 63.200 0.004 0.000 1.390 84 S HN 0.416 nan 8.310 nan 0.000 0.523 85 I N 3.684 124.169 120.570 -0.142 0.000 2.208 85 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 85 I C 2.702 178.742 176.117 -0.129 0.000 1.097 85 I CA 1.378 62.514 61.300 -0.274 0.000 1.363 85 I CB -0.570 37.225 38.000 -0.342 0.000 1.051 85 I HN 0.710 nan 8.210 nan 0.000 0.413 86 A N 1.353 124.115 122.820 -0.097 0.000 1.859 86 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 86 A C 2.290 179.848 177.584 -0.044 0.000 1.198 86 A CA 1.867 53.861 52.037 -0.070 0.000 0.629 86 A CB -1.019 17.935 19.000 -0.077 0.000 0.830 86 A HN 0.391 nan 8.150 nan 0.000 0.446 87 I N -0.234 120.318 120.570 -0.030 0.000 2.335 87 I HA -0.301 3.869 4.170 -0.000 0.000 0.251 87 I C 2.868 179.000 176.117 0.024 0.000 1.129 87 I CA 0.986 62.292 61.300 0.010 0.000 1.402 87 I CB -0.261 37.769 38.000 0.050 0.000 1.069 87 I HN 0.392 nan 8.210 nan 0.000 0.424 88 A N 0.343 123.178 122.820 0.024 0.000 1.872 88 A HA -0.213 4.107 4.320 -0.000 0.000 0.214 88 A C 1.953 179.540 177.584 0.006 0.000 1.187 88 A CA 1.833 53.891 52.037 0.034 0.000 0.614 88 A CB -0.560 18.473 19.000 0.055 0.000 0.826 88 A HN 0.288 nan 8.150 nan 0.000 0.442 89 D N 0.128 120.515 120.400 -0.022 0.000 2.190 89 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 89 D C 2.118 178.411 176.300 -0.012 0.000 0.992 89 D CA 1.490 55.476 54.000 -0.024 0.000 0.854 89 D CB -0.232 40.544 40.800 -0.040 0.000 0.936 89 D HN 0.440 nan 8.370 nan 0.000 0.462 90 A N 0.429 123.244 122.820 -0.009 0.000 1.854 90 A HA -0.067 4.253 4.320 -0.000 0.000 0.214 90 A C 2.333 179.917 177.584 -0.001 0.000 1.192 90 A CA 0.649 52.681 52.037 -0.008 0.000 0.611 90 A CB -0.700 18.296 19.000 -0.007 0.000 0.832 90 A HN 0.183 nan 8.150 nan 0.000 0.442 91 I N -0.715 119.860 120.570 0.010 0.000 2.300 91 I HA -0.346 3.824 4.170 -0.000 0.000 0.252 91 I C 2.616 178.741 176.117 0.013 0.000 1.119 91 I CA 1.742 63.051 61.300 0.015 0.000 1.384 91 I CB -0.321 37.697 38.000 0.029 0.000 1.062 91 I HN 0.375 nan 8.210 nan 0.000 0.426 92 M N -0.037 119.569 119.600 0.011 0.000 2.476 92 M HA -0.085 4.395 4.480 -0.000 0.000 0.262 92 M C 1.585 177.889 176.300 0.006 0.000 1.079 92 M CA 1.258 56.564 55.300 0.010 0.000 1.104 92 M CB 0.116 32.721 32.600 0.009 0.000 1.409 92 M HN 0.240 nan 8.290 nan 0.000 0.467 93 L N -2.134 119.090 121.223 0.001 0.000 2.640 93 L HA 0.326 4.666 4.340 -0.000 0.000 0.230 93 L C 2.239 179.108 176.870 -0.001 0.000 1.123 93 L CA -0.216 54.624 54.840 -0.001 0.000 0.900 93 L CB -0.789 41.266 42.059 -0.006 0.000 1.146 93 L HN 0.064 nan 8.230 nan 0.000 0.484 94 A N 0.990 123.810 122.820 -0.000 0.000 2.024 94 A HA 0.063 4.382 4.320 -0.000 0.000 0.220 94 A C 1.887 179.475 177.584 0.007 0.000 1.164 94 A CA 0.926 52.961 52.037 -0.002 0.000 0.643 94 A CB -0.977 18.022 19.000 -0.002 0.000 0.806 94 A HN 0.572 nan 8.150 nan 0.000 0.451 95 G N -0.111 108.696 108.800 0.012 0.000 2.386 95 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.295 95 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.295 95 G C -0.027 174.887 174.900 0.024 0.000 0.979 95 G CA 1.158 46.269 45.100 0.018 0.000 1.193 95 G HN 1.512 nan 8.290 nan 0.000 0.508 96 K N -1.476 118.940 120.400 0.026 0.000 2.801 96 K HA 0.327 4.647 4.320 -0.000 0.000 0.287 96 K C -3.431 173.187 176.600 0.031 0.000 1.084 96 K CA -1.568 54.738 56.287 0.033 0.000 0.901 96 K CB 0.188 32.710 32.500 0.036 0.000 1.405 96 K HN -0.069 nan 8.250 nan 0.000 0.378 97 P HA 0.048 nan 4.420 nan 0.000 0.261 97 P C -0.899 176.418 177.300 0.029 0.000 1.183 97 P CA -0.296 62.822 63.100 0.030 0.000 0.761 97 P CB 0.573 32.293 31.700 0.032 0.000 0.785 98 V N 5.975 125.903 119.914 0.024 0.000 2.448 98 V HA 0.397 4.517 4.120 -0.000 0.000 0.295 98 V C 0.264 176.368 176.094 0.016 0.000 1.025 98 V CA -0.450 61.864 62.300 0.023 0.000 0.859 98 V CB 1.564 33.401 31.823 0.023 0.000 0.988 98 V HN 0.381 nan 8.190 nan 0.000 0.431 99 I N 3.840 124.417 120.570 0.011 0.000 2.389 99 I HA 0.429 4.599 4.170 -0.000 0.000 0.288 99 I C 0.076 176.173 176.117 -0.034 0.000 0.999 99 I CA -0.442 60.852 61.300 -0.010 0.000 1.129 99 I CB 1.903 39.894 38.000 -0.014 0.000 1.288 99 I HN 0.650 nan 8.210 nan 0.000 0.444 100 E N 5.557 125.723 120.200 -0.056 0.000 2.283 100 E HA 0.476 4.826 4.350 -0.000 0.000 0.278 100 E C -1.439 175.020 176.600 -0.235 0.000 1.027 100 E CA -0.466 55.854 56.400 -0.134 0.000 0.843 100 E CB 1.538 31.176 29.700 -0.103 0.000 1.062 100 E HN 0.340 nan 8.360 nan 0.000 0.401 101 V N 5.128 124.812 119.914 -0.383 0.000 2.628 101 V HA 0.350 4.470 4.120 -0.000 0.000 0.306 101 V C -0.796 174.895 176.094 -0.672 0.000 1.045 101 V CA -0.684 61.323 62.300 -0.488 0.000 0.905 101 V CB 1.870 33.271 31.823 -0.704 0.000 0.997 101 V HN 0.728 nan 8.190 nan 0.000 0.436 102 H N 4.621 123.614 119.070 -0.129 0.000 2.679 102 H HA 0.437 4.992 4.556 -0.000 0.000 0.360 102 H C 0.477 175.780 175.328 -0.042 0.000 1.105 102 H CA -0.561 55.453 56.048 -0.058 0.000 1.196 102 H CB 2.367 32.123 29.762 -0.011 0.000 1.636 102 H HN 0.445 nan 8.280 nan 0.000 0.531 103 L N 1.082 122.384 121.223 0.132 0.000 1.994 103 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 103 L C 1.347 178.262 176.870 0.076 0.000 1.071 103 L CA 1.489 56.394 54.840 0.109 0.000 0.745 103 L CB -0.137 41.998 42.059 0.127 0.000 0.892 103 L HN 0.600 nan 8.230 nan 0.000 0.431 104 T N -2.980 111.614 114.554 0.068 0.000 2.810 104 T HA 0.098 4.448 4.350 -0.000 0.000 0.277 104 T C 0.190 174.879 174.700 -0.018 0.000 0.973 104 T CA -0.734 61.368 62.100 0.003 0.000 0.949 104 T CB 0.996 69.855 68.868 -0.016 0.000 1.075 104 T HN -0.001 nan 8.240 nan 0.000 0.537 105 N N 1.245 119.899 118.700 -0.075 0.000 2.678 105 N HA 0.125 4.865 4.740 -0.000 0.000 0.231 105 N C 1.170 176.611 175.510 -0.114 0.000 1.038 105 N CA -0.746 52.246 53.050 -0.096 0.000 0.932 105 N CB 0.172 38.584 38.487 -0.125 0.000 1.176 105 N HN 0.778 nan 8.380 nan 0.000 0.511 106 I N -0.123 120.360 120.570 -0.144 0.000 3.083 106 I HA -0.098 4.072 4.170 -0.000 0.000 0.273 106 I C 1.188 177.209 176.117 -0.161 0.000 1.297 106 I CA 0.604 61.801 61.300 -0.172 0.000 1.452 106 I CB 0.157 38.036 38.000 -0.201 0.000 1.078 106 I HN 0.238 nan 8.210 nan 0.000 0.484 107 Q N 2.144 121.869 119.800 -0.124 0.000 2.170 107 Q HA -0.003 4.337 4.340 -0.000 0.000 0.203 107 Q C 2.095 178.019 176.000 -0.127 0.000 0.976 107 Q CA 1.841 57.578 55.803 -0.111 0.000 0.858 107 Q CB -0.146 28.544 28.738 -0.081 0.000 0.907 107 Q HN 0.743 nan 8.270 nan 0.000 0.433 108 A N -0.044 122.699 122.820 -0.129 0.000 2.379 108 A HA 0.175 4.495 4.320 -0.000 0.000 0.236 108 A C 0.793 178.293 177.584 -0.140 0.000 1.272 108 A CA -0.119 51.845 52.037 -0.121 0.000 0.886 108 A CB 0.134 19.071 19.000 -0.105 0.000 0.962 108 A HN 0.097 nan 8.150 nan 0.000 0.504 109 R N -0.393 119.995 120.500 -0.187 0.000 3.322 109 R HA 0.477 4.817 4.340 -0.000 0.000 0.189 109 R C -0.735 175.386 176.300 -0.299 0.000 1.510 109 R CA -0.867 55.098 56.100 -0.226 0.000 0.827 109 R CB -0.062 30.096 30.300 -0.236 0.000 1.856 109 R HN 0.214 nan 8.270 nan 0.000 0.497 110 E N 1.346 121.269 120.200 -0.462 0.000 2.392 110 E HA -0.016 4.334 4.350 -0.000 0.000 0.259 110 E C 0.444 176.689 176.600 -0.592 0.000 1.108 110 E CA -0.128 55.930 56.400 -0.571 0.000 0.916 110 E CB 0.603 29.737 29.700 -0.942 0.000 0.989 110 E HN 0.336 nan 8.360 nan 0.000 0.432 111 E N 1.257 121.230 120.200 -0.378 0.000 2.082 111 E HA -0.284 4.066 4.350 -0.000 0.000 0.215 111 E C 1.477 177.902 176.600 -0.290 0.000 1.048 111 E CA 2.184 58.434 56.400 -0.250 0.000 0.869 111 E CB -0.428 29.213 29.700 -0.098 0.000 0.773 111 E HN 0.688 nan 8.360 nan 0.000 0.466 112 F N -0.305 119.564 119.950 -0.134 0.000 2.346 112 F HA -0.099 4.428 4.527 -0.000 0.000 0.301 112 F C 1.800 177.389 175.800 -0.352 0.000 1.070 112 F CA 1.193 59.091 58.000 -0.170 0.000 1.407 112 F CB -0.532 38.396 39.000 -0.120 0.000 1.072 112 F HN -0.087 nan 8.300 nan 0.000 0.543 113 R N 0.324 120.355 120.500 -0.782 0.000 2.300 113 R HA 0.088 4.428 4.340 -0.000 0.000 0.199 113 R C 1.877 177.911 176.300 -0.443 0.000 0.920 113 R CA 0.122 55.648 56.100 -0.955 0.000 1.046 113 R CB -0.068 29.748 30.300 -0.806 0.000 0.984 113 R HN 0.342 nan 8.270 nan 0.000 0.493 114 K N 1.361 121.597 120.400 -0.274 0.000 1.963 114 K HA -0.152 4.168 4.320 -0.000 0.000 0.216 114 K C 0.810 177.372 176.600 -0.064 0.000 1.045 114 K CA 1.341 57.537 56.287 -0.151 0.000 0.954 114 K CB -0.404 32.016 32.500 -0.134 0.000 0.732 114 K HN 0.085 nan 8.250 nan 0.000 0.442 115 N N 0.585 119.249 118.700 -0.061 0.000 2.353 115 N HA -0.101 4.639 4.740 -0.000 0.000 0.248 115 N C -1.066 174.450 175.510 0.010 0.000 1.240 115 N CA 0.208 53.219 53.050 -0.065 0.000 0.862 115 N CB 0.792 39.186 38.487 -0.155 0.000 1.086 115 N HN -0.018 nan 8.380 nan 0.000 0.453 116 S N 2.574 118.259 115.700 -0.026 0.000 2.596 116 S HA 0.302 4.772 4.470 -0.000 0.000 0.318 116 S C 0.156 174.756 174.600 -0.000 0.000 1.097 116 S CA -0.712 57.476 58.200 -0.020 0.000 1.080 116 S CB 0.109 63.339 63.200 0.050 0.000 0.991 116 S HN 0.571 nan 8.310 nan 0.000 0.471 117 Y N 3.226 123.568 120.300 0.069 0.000 2.114 117 Y HA -0.145 4.405 4.550 -0.000 0.000 0.284 117 Y C 3.065 178.994 175.900 0.047 0.000 1.143 117 Y CA 2.066 60.199 58.100 0.055 0.000 1.135 117 Y CB -1.319 37.173 38.460 0.053 0.000 0.980 117 Y HN 0.822 nan 8.280 nan 0.000 0.499 118 T N -2.865 111.829 114.554 0.233 0.000 2.720 118 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 118 T C 2.362 177.129 174.700 0.111 0.000 1.037 118 T CA 1.379 63.565 62.100 0.143 0.000 1.144 118 T CB -1.239 67.702 68.868 0.122 0.000 0.864 118 T HN 0.370 nan 8.240 nan 0.000 0.444 119 G N 1.517 110.386 108.800 0.115 0.000 2.440 119 G HA2 0.017 3.977 3.960 -0.000 0.000 0.218 119 G HA3 0.017 3.977 3.960 -0.000 0.000 0.218 119 G C 1.971 176.921 174.900 0.082 0.000 1.154 119 G CA 0.981 46.140 45.100 0.098 0.000 0.767 119 G HN 0.771 nan 8.290 nan 0.000 0.552 120 A N 1.077 123.954 122.820 0.095 0.000 1.948 120 A HA 0.172 4.492 4.320 -0.000 0.000 0.220 120 A C 2.782 180.409 177.584 0.071 0.000 1.177 120 A CA 2.445 54.533 52.037 0.085 0.000 0.636 120 A CB -0.692 18.374 19.000 0.109 0.000 0.815 120 A HN 0.805 nan 8.150 nan 0.000 0.449 121 A N -0.979 121.887 122.820 0.077 0.000 1.872 121 A HA 0.047 4.366 4.320 -0.000 0.000 0.214 121 A C 1.393 179.004 177.584 0.044 0.000 1.187 121 A CA 0.930 53.001 52.037 0.056 0.000 0.614 121 A CB -1.123 17.910 19.000 0.055 0.000 0.826 121 A HN 0.548 nan 8.150 nan 0.000 0.442 122 C N -0.233 119.094 119.300 0.045 0.000 2.679 122 C HA 0.367 4.827 4.460 -0.000 0.000 0.417 122 C C 2.309 177.317 174.990 0.030 0.000 1.302 122 C CA -0.125 58.913 59.018 0.033 0.000 1.973 122 C CB -0.002 27.754 27.740 0.027 0.000 2.715 122 C HN 0.634 nan 8.230 nan 0.000 0.628 123 G N 1.414 110.227 108.800 0.022 0.000 2.450 123 G HA2 0.352 4.311 3.960 -0.000 0.000 0.220 123 G HA3 0.352 4.311 3.960 -0.000 0.000 0.220 123 G C 0.617 175.528 174.900 0.017 0.000 1.130 123 G CA 1.072 46.183 45.100 0.019 0.000 0.760 123 G HN 1.218 nan 8.290 nan 0.000 0.557 124 G N -2.283 106.527 108.800 0.015 0.000 2.632 124 G HA2 0.491 4.451 3.960 -0.000 0.000 0.292 124 G HA3 0.491 4.451 3.960 -0.000 0.000 0.292 124 G C -2.134 172.771 174.900 0.009 0.000 1.465 124 G CA -0.363 44.746 45.100 0.014 0.000 0.824 124 G HN 0.481 nan 8.290 nan 0.000 0.509 125 V N 1.055 120.981 119.914 0.021 0.000 2.623 125 V HA 0.529 4.649 4.120 -0.000 0.000 0.304 125 V C -0.431 175.689 176.094 0.044 0.000 1.054 125 V CA -0.569 61.749 62.300 0.029 0.000 0.882 125 V CB 1.657 33.527 31.823 0.078 0.000 1.002 125 V HN 0.686 nan 8.190 nan 0.000 0.424 126 I N 6.103 126.683 120.570 0.016 0.000 2.377 126 I HA 0.718 4.888 4.170 -0.000 0.000 0.293 126 I C -0.181 176.025 176.117 0.148 0.000 0.987 126 I CA -0.367 60.971 61.300 0.063 0.000 1.185 126 I CB 1.541 39.502 38.000 -0.066 0.000 1.341 126 I HN 0.757 nan 8.210 nan 0.000 0.455 127 M N 3.708 123.480 119.600 0.287 0.000 2.365 127 M HA 0.756 5.235 4.480 -0.000 0.000 0.287 127 M C -0.005 176.333 176.300 0.063 0.000 1.154 127 M CA -0.428 55.001 55.300 0.215 0.000 0.941 127 M CB 2.318 35.031 32.600 0.188 0.000 1.704 127 M HN 0.674 nan 8.290 nan 0.000 0.479 128 G N 1.575 110.371 108.800 -0.006 0.000 2.130 128 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.216 128 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.216 128 G C -0.413 174.271 174.900 -0.360 0.000 0.999 128 G CA 0.246 45.226 45.100 -0.200 0.000 0.686 128 G HN 0.769 nan 8.290 nan 0.000 0.515 129 F N 1.317 121.260 119.950 -0.011 0.000 2.653 129 F HA 0.432 4.959 4.527 -0.000 0.000 0.304 129 F C 2.024 177.824 175.800 0.001 0.000 1.092 129 F CA 0.794 58.787 58.000 -0.013 0.000 1.279 129 F CB 0.540 39.521 39.000 -0.031 0.000 1.044 129 F HN 0.640 nan 8.300 nan 0.000 0.564 130 G N 1.845 110.717 108.800 0.120 0.000 2.582 130 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.300 130 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.300 130 G C -1.618 173.383 174.900 0.169 0.000 1.300 130 G CA 0.110 45.281 45.100 0.119 0.000 0.959 130 G HN 0.213 nan 8.290 nan 0.000 0.548 131 P HA 0.022 nan 4.420 nan 0.000 0.217 131 P C 2.253 179.673 177.300 0.200 0.000 1.151 131 P CA 1.164 64.412 63.100 0.246 0.000 0.828 131 P CB -0.074 31.703 31.700 0.129 0.000 0.788 132 L N 0.450 121.742 121.223 0.116 0.000 2.151 132 L HA -0.220 4.120 4.340 -0.000 0.000 0.219 132 L C 2.156 179.000 176.870 -0.043 0.000 1.083 132 L CA 2.471 57.334 54.840 0.038 0.000 0.782 132 L CB -1.746 40.353 42.059 0.067 0.000 0.891 132 L HN 0.031 nan 8.230 nan 0.000 0.439 133 G N -2.493 106.304 108.800 -0.004 0.000 2.462 133 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.220 133 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.220 133 G C 1.346 176.116 174.900 -0.215 0.000 1.121 133 G CA 1.010 46.021 45.100 -0.149 0.000 0.758 133 G HN 0.535 nan 8.290 nan 0.000 0.559 134 Y N 0.805 121.063 120.300 -0.071 0.000 2.163 134 Y HA -0.071 4.479 4.550 -0.000 0.000 0.288 134 Y C 2.901 178.698 175.900 -0.172 0.000 1.136 134 Y CA 1.269 59.329 58.100 -0.067 0.000 1.147 134 Y CB -0.159 38.299 38.460 -0.004 0.000 0.987 134 Y HN 0.086 nan 8.280 nan 0.000 0.509 135 N N 0.017 118.630 118.700 -0.144 0.000 2.104 135 N HA -0.192 4.548 4.740 -0.000 0.000 0.190 135 N C 1.757 176.905 175.510 -0.603 0.000 1.024 135 N CA 1.638 54.318 53.050 -0.616 0.000 0.853 135 N CB -0.481 37.502 38.487 -0.840 0.000 1.008 135 N HN 0.358 nan 8.380 nan 0.000 0.424 136 M N 0.115 119.487 119.600 -0.379 0.000 2.143 136 M HA -0.183 4.297 4.480 -0.000 0.000 0.258 136 M C 2.070 178.248 176.300 -0.203 0.000 1.071 136 M CA 1.680 56.802 55.300 -0.297 0.000 1.088 136 M CB -0.358 32.032 32.600 -0.350 0.000 1.360 136 M HN 0.180 nan 8.290 nan 0.000 0.404 137 A N 0.508 123.228 122.820 -0.166 0.000 1.872 137 A HA -0.047 4.273 4.320 -0.000 0.000 0.214 137 A C 2.096 179.661 177.584 -0.031 0.000 1.187 137 A CA 1.020 53.005 52.037 -0.087 0.000 0.614 137 A CB -0.780 18.183 19.000 -0.061 0.000 0.826 137 A HN 0.425 nan 8.150 nan 0.000 0.442 138 L N -0.973 120.234 121.223 -0.027 0.000 2.013 138 L HA -0.287 4.053 4.340 -0.000 0.000 0.212 138 L C 2.849 179.779 176.870 0.100 0.000 1.073 138 L CA 1.974 56.849 54.840 0.058 0.000 0.753 138 L CB -0.552 41.565 42.059 0.097 0.000 0.890 138 L HN 0.496 nan 8.230 nan 0.000 0.432 139 M N -0.371 119.259 119.600 0.051 0.000 2.089 139 M HA -0.294 4.186 4.480 -0.000 0.000 0.257 139 M C 2.318 178.662 176.300 0.074 0.000 1.071 139 M CA 2.444 57.827 55.300 0.138 0.000 1.096 139 M CB -0.274 32.371 32.600 0.075 0.000 1.330 139 M HN 0.373 nan 8.290 nan 0.000 0.403 140 A N -0.334 122.497 122.820 0.019 0.000 1.897 140 A HA -0.183 4.137 4.320 -0.000 0.000 0.215 140 A C 1.987 179.587 177.584 0.027 0.000 1.181 140 A CA 1.584 53.628 52.037 0.011 0.000 0.620 140 A CB -0.632 18.358 19.000 -0.016 0.000 0.821 140 A HN 0.575 nan 8.150 nan 0.000 0.443 141 M N -0.021 119.599 119.600 0.034 0.000 2.065 141 M HA -0.125 4.355 4.480 -0.000 0.000 0.259 141 M C 1.956 178.284 176.300 0.047 0.000 1.069 141 M CA 1.860 57.184 55.300 0.041 0.000 1.110 141 M CB -0.746 31.884 32.600 0.050 0.000 1.328 141 M HN 0.123 nan 8.290 nan 0.000 0.405 142 V N 1.139 121.090 119.914 0.063 0.000 2.277 142 V HA -0.399 3.721 4.120 -0.000 0.000 0.253 142 V C 2.291 178.412 176.094 0.045 0.000 1.067 142 V CA 2.400 64.737 62.300 0.061 0.000 1.047 142 V CB -1.044 30.831 31.823 0.086 0.000 0.649 142 V HN 0.583 nan 8.190 nan 0.000 0.447 143 N N -0.465 118.261 118.700 0.043 0.000 2.142 143 N HA -0.091 4.649 4.740 -0.000 0.000 0.186 143 N C 1.764 177.289 175.510 0.025 0.000 1.023 143 N CA 1.760 54.828 53.050 0.031 0.000 0.852 143 N CB -0.105 38.397 38.487 0.025 0.000 0.998 143 N HN 0.453 nan 8.380 nan 0.000 0.424 144 I N 1.229 121.814 120.570 0.025 0.000 2.286 144 I HA -0.173 3.996 4.170 -0.000 0.000 0.245 144 I C 2.291 178.427 176.117 0.033 0.000 1.104 144 I CA 0.610 61.923 61.300 0.022 0.000 1.397 144 I CB -0.204 37.808 38.000 0.020 0.000 1.072 144 I HN 0.052 nan 8.210 nan 0.000 0.417 145 L N 0.691 121.936 121.223 0.036 0.000 2.042 145 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 145 L C 2.877 179.771 176.870 0.040 0.000 1.076 145 L CA 1.521 56.384 54.840 0.039 0.000 0.749 145 L CB -0.793 41.287 42.059 0.035 0.000 0.893 145 L HN 0.297 nan 8.230 nan 0.000 0.432 146 A N -0.306 122.535 122.820 0.035 0.000 1.902 146 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 146 A C 2.216 179.826 177.584 0.043 0.000 1.181 146 A CA 2.002 54.059 52.037 0.034 0.000 0.623 146 A CB -0.412 18.605 19.000 0.028 0.000 0.818 146 A HN 0.450 nan 8.150 nan 0.000 0.443 147 E N -0.921 119.304 120.200 0.042 0.000 2.051 147 E HA -0.076 4.274 4.350 -0.000 0.000 0.189 147 E C 2.121 178.775 176.600 0.091 0.000 0.979 147 E CA 0.868 57.297 56.400 0.047 0.000 0.803 147 E CB -0.179 29.530 29.700 0.016 0.000 0.761 147 E HN 0.605 nan 8.360 nan 0.000 0.451 148 M N 0.599 120.255 119.600 0.093 0.000 2.088 148 M HA -0.272 4.208 4.480 -0.000 0.000 0.256 148 M C 2.247 178.644 176.300 0.162 0.000 1.071 148 M CA 1.697 57.089 55.300 0.153 0.000 1.097 148 M CB -0.281 32.383 32.600 0.106 0.000 1.315 148 M HN -0.019 nan 8.290 nan 0.000 0.406 149 K N -0.099 120.358 120.400 0.095 0.000 2.152 149 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 149 K C 2.023 178.664 176.600 0.068 0.000 1.048 149 K CA 1.489 57.814 56.287 0.063 0.000 0.933 149 K CB -0.269 32.256 32.500 0.040 0.000 0.721 149 K HN 0.371 nan 8.250 nan 0.000 0.447 150 A N 0.785 123.663 122.820 0.095 0.000 1.898 150 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 150 A C 1.972 179.643 177.584 0.145 0.000 1.181 150 A CA 0.989 53.086 52.037 0.098 0.000 0.620 150 A CB -0.600 18.457 19.000 0.095 0.000 0.819 150 A HN 0.366 nan 8.150 nan 0.000 0.442 151 F N 0.558 120.510 119.950 0.003 0.000 2.128 151 F HA -0.166 4.361 4.527 -0.000 0.000 0.295 151 F C 2.415 178.217 175.800 0.002 0.000 1.100 151 F CA 1.723 59.725 58.000 0.003 0.000 1.260 151 F CB -0.127 38.876 39.000 0.004 0.000 1.009 151 F HN 0.252 nan 8.300 nan 0.000 0.476 152 Q N 0.165 119.859 119.800 -0.177 0.000 2.439 152 Q HA -0.169 4.171 4.340 -0.000 0.000 0.211 152 Q C 1.517 177.410 176.000 -0.178 0.000 0.978 152 Q CA 1.521 57.166 55.803 -0.263 0.000 0.897 152 Q CB -0.124 28.547 28.738 -0.111 0.000 0.956 152 Q HN 0.614 nan 8.270 nan 0.000 0.483 153 E N -0.049 120.090 120.200 -0.101 0.000 2.307 153 E HA 0.062 4.412 4.350 -0.000 0.000 0.195 153 E C 1.854 178.419 176.600 -0.058 0.000 0.975 153 E CA 0.448 56.811 56.400 -0.062 0.000 0.878 153 E CB 0.119 29.808 29.700 -0.019 0.000 0.845 153 E HN 0.303 nan 8.360 nan 0.000 0.488 154 A N 1.481 124.271 122.820 -0.049 0.000 1.858 154 A HA -0.265 4.055 4.320 -0.000 0.000 0.216 154 A C 2.114 179.652 177.584 -0.076 0.000 1.190 154 A CA 1.607 53.635 52.037 -0.015 0.000 0.617 154 A CB -0.388 18.668 19.000 0.094 0.000 0.827 154 A HN 0.107 nan 8.150 nan 0.000 0.443 155 Q N -0.424 119.250 119.800 -0.210 0.000 1.984 155 Q HA -0.119 4.221 4.340 -0.000 0.000 0.196 155 Q C 1.881 177.792 176.000 -0.147 0.000 0.975 155 Q CA 1.675 57.350 55.803 -0.213 0.000 0.827 155 Q CB -0.164 28.342 28.738 -0.388 0.000 0.894 155 Q HN 0.737 nan 8.270 nan 0.000 0.438 156 K N -0.215 120.088 120.400 -0.162 0.000 2.589 156 K HA -0.135 4.184 4.320 -0.000 0.000 0.195 156 K C 0.740 177.299 176.600 -0.069 0.000 1.042 156 K CA 1.650 57.875 56.287 -0.104 0.000 0.940 156 K CB -0.076 32.365 32.500 -0.099 0.000 0.776 156 K HN 0.130 nan 8.250 nan 0.000 0.487 157 N N -0.422 118.239 118.700 -0.065 0.000 2.432 157 N HA 0.038 4.778 4.740 -0.000 0.000 0.174 157 N C -0.200 175.290 175.510 -0.033 0.000 1.037 157 N CA 0.039 53.065 53.050 -0.041 0.000 0.892 157 N CB 0.318 38.786 38.487 -0.031 0.000 1.049 157 N HN 0.220 nan 8.380 nan 0.000 0.442 158 N N 0.000 118.677 118.700 -0.038 0.000 1.763 158 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 158 N CA 0.000 53.034 53.050 -0.027 0.000 0.885 158 N CB 0.000 38.479 38.487 -0.014 0.000 1.341 158 N HN 0.000 nan 8.380 nan 0.000 0.667