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 1nq3_1_E DATA FIRST_RESID 2 DATA SEQUENCE SSLVRRIIST AKAPAAIGPY SQAVLVDRTI YISGQLGMDP ASGQLVPGGV DATA SEQUENCE VEEAKQALTN IGEILKAAGC DFTNVVKATV LLADINDFSA VNDVYKQYFQ DATA SEQUENCE SSFPARAAYQ VAALPKGGRV EIEAIAVQGP LTT 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.605 174.600 0.009 0.000 1.055 2 S CA 0.000 58.204 58.200 0.007 0.000 1.107 2 S CB 0.000 63.204 63.200 0.006 0.000 0.593 3 S N 1.554 117.259 115.700 0.008 0.000 2.489 3 S HA 0.745 5.215 4.470 0.000 0.000 0.291 3 S C -0.894 173.712 174.600 0.011 0.000 1.151 3 S CA -0.494 57.711 58.200 0.009 0.000 1.082 3 S CB 0.772 63.977 63.200 0.008 0.000 1.019 3 S HN 0.336 nan 8.310 nan 0.000 0.492 4 L N 2.840 124.072 121.223 0.014 0.000 2.325 4 L HA 0.550 4.890 4.340 0.000 0.000 0.278 4 L C -0.051 176.830 176.870 0.018 0.000 1.023 4 L CA -1.195 53.656 54.840 0.017 0.000 0.811 4 L CB 1.583 43.656 42.059 0.023 0.000 1.249 4 L HN 0.472 nan 8.230 nan 0.000 0.431 5 V N 0.802 120.726 119.914 0.017 0.000 2.555 5 V HA 0.459 4.579 4.120 0.000 0.000 0.286 5 V C -0.017 176.092 176.094 0.024 0.000 1.044 5 V CA -0.429 61.881 62.300 0.017 0.000 1.026 5 V CB 1.049 32.879 31.823 0.012 0.000 0.981 5 V HN 0.842 nan 8.190 nan 0.000 0.480 6 R N 5.371 125.885 120.500 0.024 0.000 2.468 6 R HA 0.509 4.849 4.340 0.000 0.000 0.302 6 R C -0.799 175.516 176.300 0.025 0.000 1.041 6 R CA -0.518 55.601 56.100 0.032 0.000 0.899 6 R CB 1.611 31.930 30.300 0.033 0.000 1.167 6 R HN 1.109 nan 8.270 nan 0.000 0.483 7 R N 3.735 124.250 120.500 0.026 0.000 2.750 7 R HA 0.519 4.859 4.340 0.000 0.000 0.281 7 R C -0.195 176.116 176.300 0.019 0.000 0.972 7 R CA -1.031 55.079 56.100 0.017 0.000 0.912 7 R CB 1.334 31.640 30.300 0.009 0.000 1.187 7 R HN 0.155 nan 8.270 nan 0.000 0.464 8 I N 3.349 123.925 120.570 0.010 0.000 2.416 8 I HA 0.176 4.346 4.170 0.000 0.000 0.288 8 I C 0.246 176.363 176.117 -0.001 0.000 1.051 8 I CA -0.774 60.530 61.300 0.006 0.000 1.375 8 I CB 0.785 38.782 38.000 -0.006 0.000 1.407 8 I HN 0.578 nan 8.210 nan 0.000 0.516 9 I N 5.812 126.382 120.570 0.001 0.000 2.321 9 I HA 0.314 4.484 4.170 0.000 0.000 0.291 9 I C 0.342 176.448 176.117 -0.018 0.000 0.998 9 I CA -0.027 61.268 61.300 -0.008 0.000 1.227 9 I CB 0.896 38.893 38.000 -0.005 0.000 1.368 9 I HN 0.483 nan 8.210 nan 0.000 0.466 10 S N 3.853 119.539 115.700 -0.023 0.000 2.549 10 S HA 0.736 5.206 4.470 0.000 0.000 0.280 10 S C -0.264 174.320 174.600 -0.026 0.000 1.109 10 S CA -0.620 57.561 58.200 -0.031 0.000 0.905 10 S CB 2.852 66.028 63.200 -0.039 0.000 1.081 10 S HN 0.698 nan 8.310 nan 0.000 0.477 11 T N -0.042 114.496 114.554 -0.027 0.000 3.041 11 T HA 0.563 4.913 4.350 0.000 0.000 0.321 11 T C 0.289 174.978 174.700 -0.018 0.000 1.184 11 T CA -0.041 62.046 62.100 -0.020 0.000 1.050 11 T CB 1.179 70.036 68.868 -0.018 0.000 1.159 11 T HN 0.644 nan 8.240 nan 0.000 0.469 12 A N 3.230 126.042 122.820 -0.015 0.000 2.206 12 A HA 0.211 4.531 4.320 0.000 0.000 0.211 12 A C 1.830 179.411 177.584 -0.005 0.000 1.158 12 A CA 0.879 52.910 52.037 -0.011 0.000 0.761 12 A CB -0.363 18.631 19.000 -0.010 0.000 0.801 12 A HN 0.686 nan 8.150 nan 0.000 0.473 13 K N -0.178 120.220 120.400 -0.004 0.000 2.432 13 K HA 0.277 4.597 4.320 0.000 0.000 0.196 13 K C 0.543 177.148 176.600 0.008 0.000 1.038 13 K CA 0.838 57.127 56.287 0.003 0.000 0.986 13 K CB -0.062 32.439 32.500 0.003 0.000 0.782 13 K HN 0.479 nan 8.250 nan 0.000 0.485 14 A N 0.853 123.676 122.820 0.005 0.000 2.384 14 A HA 0.563 4.883 4.320 0.000 0.000 0.312 14 A C -2.660 174.930 177.584 0.012 0.000 1.113 14 A CA -1.978 50.066 52.037 0.013 0.000 0.779 14 A CB 0.696 19.703 19.000 0.012 0.000 1.307 14 A HN -0.096 nan 8.150 nan 0.000 0.436 15 P HA 0.155 nan 4.420 nan 0.000 0.260 15 P C 0.106 177.413 177.300 0.013 0.000 1.172 15 P CA 0.599 63.715 63.100 0.026 0.000 0.760 15 P CB 0.273 32.000 31.700 0.046 0.000 0.773 16 A N 3.926 126.745 122.820 -0.003 0.000 2.498 16 A HA 0.349 4.669 4.320 0.000 0.000 0.239 16 A C 0.989 178.527 177.584 -0.076 0.000 1.068 16 A CA 0.103 52.116 52.037 -0.041 0.000 0.766 16 A CB -0.208 18.772 19.000 -0.034 0.000 1.003 16 A HN 0.593 nan 8.150 nan 0.000 0.497 17 A N 3.251 125.937 122.820 -0.224 0.000 2.990 17 A HA 0.454 4.774 4.320 0.000 0.000 0.282 17 A C 0.182 177.510 177.584 -0.426 0.000 1.688 17 A CA -0.295 51.376 52.037 -0.609 0.000 1.391 17 A CB -0.900 17.548 19.000 -0.920 0.000 1.112 17 A HN 0.672 nan 8.150 nan 0.000 0.588 18 I N 2.499 123.015 120.570 -0.089 0.000 2.352 18 I HA 0.393 4.563 4.170 0.000 0.000 0.303 18 I C 1.063 177.275 176.117 0.158 0.000 1.194 18 I CA 0.645 61.958 61.300 0.022 0.000 1.518 18 I CB -0.410 37.624 38.000 0.056 0.000 1.489 18 I HN 0.689 nan 8.210 nan 0.000 0.702 19 G N 6.885 115.747 108.800 0.103 0.000 2.343 19 G HA2 0.110 4.070 3.960 0.000 0.000 0.289 19 G HA3 0.110 4.070 3.960 0.000 0.000 0.289 19 G C -2.919 172.101 174.900 0.200 0.000 1.295 19 G CA -0.633 44.606 45.100 0.233 0.000 0.869 19 G HN 0.205 nan 8.290 nan 0.000 0.522 20 P HA 0.310 nan 4.420 nan 0.000 0.228 20 P C -1.191 176.258 177.300 0.249 0.000 1.748 20 P CA 0.276 63.472 63.100 0.160 0.000 0.909 20 P CB -0.909 30.853 31.700 0.104 0.000 1.882 21 Y N -2.918 117.385 120.300 0.005 0.000 2.670 21 Y HA 0.721 5.271 4.550 0.000 0.000 0.334 21 Y C -0.989 174.917 175.900 0.010 0.000 1.185 21 Y CA -1.680 56.424 58.100 0.007 0.000 1.053 21 Y CB 0.229 38.694 38.460 0.009 0.000 1.298 21 Y HN -0.211 nan 8.280 nan 0.000 0.459 22 S N 0.690 116.368 115.700 -0.036 0.000 2.566 22 S HA 0.285 4.755 4.470 0.000 0.000 0.298 22 S C 0.324 174.898 174.600 -0.043 0.000 1.083 22 S CA -0.910 57.216 58.200 -0.123 0.000 0.978 22 S CB 1.942 65.125 63.200 -0.028 0.000 1.073 22 S HN 0.791 nan 8.310 nan 0.000 0.491 23 Q N 0.572 120.325 119.800 -0.077 0.000 2.096 23 Q HA 0.023 4.363 4.340 0.000 0.000 0.204 23 Q C 0.473 176.506 176.000 0.054 0.000 0.982 23 Q CA 1.218 57.023 55.803 0.003 0.000 0.850 23 Q CB -0.008 28.717 28.738 -0.021 0.000 0.901 23 Q HN 0.737 nan 8.270 nan 0.000 0.422 24 A N -0.594 122.250 122.820 0.041 0.000 2.605 24 A HA 0.570 4.890 4.320 0.000 0.000 0.294 24 A C -1.549 176.074 177.584 0.066 0.000 1.062 24 A CA -0.671 51.405 52.037 0.066 0.000 0.682 24 A CB 1.759 20.783 19.000 0.040 0.000 1.278 24 A HN -0.041 nan 8.150 nan 0.000 0.410 25 V N 2.607 122.587 119.914 0.110 0.000 2.531 25 V HA 0.501 4.621 4.120 0.000 0.000 0.301 25 V C -0.637 175.533 176.094 0.127 0.000 1.034 25 V CA -0.622 61.743 62.300 0.110 0.000 0.865 25 V CB 1.685 33.582 31.823 0.123 0.000 0.995 25 V HN 0.829 nan 8.190 nan 0.000 0.424 26 L N 6.559 127.827 121.223 0.075 0.000 2.272 26 L HA 0.725 5.065 4.340 0.000 0.000 0.289 26 L C -0.992 175.918 176.870 0.066 0.000 1.032 26 L CA -0.164 54.706 54.840 0.051 0.000 0.810 26 L CB 1.537 43.606 42.059 0.016 0.000 1.205 26 L HN 0.541 nan 8.230 nan 0.000 0.422 27 V N 6.113 126.077 119.914 0.084 0.000 2.447 27 V HA 0.433 4.553 4.120 0.000 0.000 0.292 27 V C 0.236 176.364 176.094 0.057 0.000 1.021 27 V CA 0.209 62.561 62.300 0.086 0.000 0.850 27 V CB 1.248 33.157 31.823 0.144 0.000 1.005 27 V HN 1.044 nan 8.190 nan 0.000 0.426 28 D N 4.839 125.260 120.400 0.035 0.000 4.529 28 D HA -0.221 4.420 4.640 0.000 0.000 0.151 28 D C 1.129 177.432 176.300 0.005 0.000 0.685 28 D CA 2.021 56.033 54.000 0.021 0.000 1.198 28 D CB -0.417 40.399 40.800 0.026 0.000 0.658 28 D HN 0.587 nan 8.370 nan 0.000 0.542 29 R N -0.644 119.853 120.500 -0.006 0.000 2.487 29 R HA 0.280 4.620 4.340 0.000 0.000 0.272 29 R C -0.079 176.188 176.300 -0.054 0.000 0.928 29 R CA 0.423 56.509 56.100 -0.023 0.000 1.077 29 R CB 0.628 30.916 30.300 -0.020 0.000 1.265 29 R HN 0.325 nan 8.270 nan 0.000 0.537 30 T N 2.102 116.610 114.554 -0.077 0.000 2.845 30 T HA 0.491 4.841 4.350 0.000 0.000 0.288 30 T C 0.388 174.953 174.700 -0.226 0.000 0.980 30 T CA -0.083 61.901 62.100 -0.193 0.000 1.071 30 T CB 1.552 70.249 68.868 -0.284 0.000 0.941 30 T HN -0.046 nan 8.240 nan 0.000 0.487 31 I N 3.410 123.819 120.570 -0.267 0.000 2.354 31 I HA 0.300 4.470 4.170 0.000 0.000 0.286 31 I C -0.918 175.063 176.117 -0.227 0.000 1.007 31 I CA -0.872 60.328 61.300 -0.167 0.000 1.167 31 I CB 0.902 38.850 38.000 -0.087 0.000 1.320 31 I HN 0.616 nan 8.210 nan 0.000 0.458 32 Y N 6.716 127.029 120.300 0.022 0.000 2.367 32 Y HA 0.482 5.032 4.550 0.000 0.000 0.342 32 Y C 0.279 176.199 175.900 0.034 0.000 0.979 32 Y CA -0.479 57.639 58.100 0.030 0.000 1.161 32 Y CB 0.879 39.358 38.460 0.032 0.000 1.155 32 Y HN 0.363 nan 8.280 nan 0.000 0.503 33 I N 2.664 123.330 120.570 0.159 0.000 2.359 33 I HA 0.246 4.416 4.170 0.000 0.000 0.294 33 I C 0.150 176.344 176.117 0.129 0.000 0.987 33 I CA -0.605 60.764 61.300 0.115 0.000 1.225 33 I CB 1.383 39.424 38.000 0.069 0.000 1.366 33 I HN 0.533 nan 8.210 nan 0.000 0.466 34 S N 3.552 119.332 115.700 0.133 0.000 2.573 34 S HA 0.172 4.642 4.470 0.000 0.000 0.277 34 S C 0.633 175.298 174.600 0.108 0.000 1.346 34 S CA -0.539 57.745 58.200 0.140 0.000 1.034 34 S CB 0.890 64.226 63.200 0.228 0.000 0.879 34 S HN 0.832 nan 8.310 nan 0.000 0.528 35 G N 2.103 110.950 108.800 0.079 0.000 2.305 35 G HA2 0.221 4.181 3.960 0.000 0.000 0.243 35 G HA3 0.221 4.181 3.960 0.000 0.000 0.243 35 G C -0.416 174.522 174.900 0.064 0.000 1.288 35 G CA -0.345 44.790 45.100 0.059 0.000 0.901 35 G HN 0.505 nan 8.290 nan 0.000 0.516 36 Q N 1.090 120.926 119.800 0.060 0.000 2.282 36 Q HA 0.493 4.833 4.340 0.000 0.000 0.260 36 Q C 0.042 176.067 176.000 0.041 0.000 0.964 36 Q CA -0.453 55.384 55.803 0.057 0.000 0.880 36 Q CB 2.442 31.214 28.738 0.057 0.000 1.286 36 Q HN 0.461 nan 8.270 nan 0.000 0.445 37 L N -0.551 120.695 121.223 0.038 0.000 2.335 37 L HA 0.589 4.929 4.340 0.000 0.000 0.268 37 L C 1.177 178.062 176.870 0.026 0.000 1.016 37 L CA -1.041 53.816 54.840 0.027 0.000 0.805 37 L CB 0.922 42.996 42.059 0.026 0.000 1.311 37 L HN 0.756 nan 8.230 nan 0.000 0.456 38 G N 1.287 110.099 108.800 0.020 0.000 3.401 38 G HA2 0.304 4.264 3.960 0.000 0.000 0.251 38 G HA3 0.304 4.264 3.960 0.000 0.000 0.251 38 G C -0.018 174.896 174.900 0.022 0.000 0.960 38 G CA -0.254 44.858 45.100 0.019 0.000 1.900 38 G HN 0.313 nan 8.290 nan 0.000 0.645 39 M N 0.628 120.244 119.600 0.027 0.000 2.318 39 M HA 0.220 4.700 4.480 0.000 0.000 0.347 39 M C -0.377 175.940 176.300 0.028 0.000 1.175 39 M CA -0.771 54.546 55.300 0.028 0.000 1.075 39 M CB 1.734 34.354 32.600 0.034 0.000 1.614 39 M HN 0.078 nan 8.290 nan 0.000 0.456 40 D N 3.633 124.047 120.400 0.024 0.000 2.348 40 D HA 0.151 4.791 4.640 0.000 0.000 0.253 40 D C -1.944 174.369 176.300 0.022 0.000 1.161 40 D CA -1.621 52.392 54.000 0.023 0.000 0.876 40 D CB 1.650 42.462 40.800 0.019 0.000 1.160 40 D HN 0.243 nan 8.370 nan 0.000 0.459 41 P HA -0.130 nan 4.420 nan 0.000 0.216 41 P C 0.684 177.993 177.300 0.014 0.000 1.150 41 P CA 1.501 64.612 63.100 0.018 0.000 0.837 41 P CB 0.288 31.998 31.700 0.016 0.000 0.786 42 A N 0.089 122.917 122.820 0.014 0.000 1.838 42 A HA -0.125 4.195 4.320 0.000 0.000 0.215 42 A C 2.442 180.033 177.584 0.012 0.000 1.273 42 A CA 2.187 54.231 52.037 0.011 0.000 0.602 42 A CB -1.656 17.350 19.000 0.010 0.000 0.934 42 A HN 0.273 nan 8.150 nan 0.000 0.461 43 S N -1.021 114.686 115.700 0.013 0.000 2.402 43 S HA 0.135 4.605 4.470 0.000 0.000 0.233 43 S C 1.646 176.256 174.600 0.016 0.000 1.030 43 S CA 1.758 59.966 58.200 0.013 0.000 1.003 43 S CB -1.085 62.123 63.200 0.013 0.000 0.813 43 S HN 2.269 nan 8.310 nan 0.000 0.477 44 G N 1.157 109.969 108.800 0.019 0.000 2.147 44 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 44 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 44 G C -0.242 174.672 174.900 0.024 0.000 1.005 44 G CA 0.321 45.435 45.100 0.023 0.000 0.713 44 G HN 1.021 nan 8.290 nan 0.000 0.515 45 Q N -0.736 119.077 119.800 0.021 0.000 2.484 45 Q HA 0.811 5.151 4.340 0.000 0.000 0.285 45 Q C -0.113 175.898 176.000 0.020 0.000 1.097 45 Q CA -1.477 54.337 55.803 0.020 0.000 0.802 45 Q CB 1.525 30.273 28.738 0.016 0.000 1.444 45 Q HN 0.035 nan 8.270 nan 0.000 0.429 46 L N 1.862 123.096 121.223 0.018 0.000 2.483 46 L HA 0.102 4.442 4.340 0.000 0.000 0.276 46 L C 0.549 177.428 176.870 0.016 0.000 1.213 46 L CA 0.051 54.902 54.840 0.017 0.000 0.843 46 L CB 0.374 42.441 42.059 0.015 0.000 1.107 46 L HN 0.700 nan 8.230 nan 0.000 0.487 47 V N 1.804 121.728 119.914 0.016 0.000 2.881 47 V HA 0.468 4.588 4.120 0.000 0.000 0.303 47 V C -1.899 174.203 176.094 0.013 0.000 1.070 47 V CA -1.293 61.016 62.300 0.015 0.000 1.074 47 V CB 0.393 32.227 31.823 0.017 0.000 1.012 47 V HN 0.778 nan 8.190 nan 0.000 0.482 48 P HA 0.586 nan 4.420 nan 0.000 0.278 48 P C 0.547 177.853 177.300 0.010 0.000 1.258 48 P CA 0.551 63.657 63.100 0.010 0.000 0.811 48 P CB 1.606 33.312 31.700 0.009 0.000 1.063 49 G N -1.297 107.508 108.800 0.009 0.000 2.336 49 G HA2 0.228 4.188 3.960 0.000 0.000 0.194 49 G HA3 0.228 4.188 3.960 0.000 0.000 0.194 49 G C 0.394 175.299 174.900 0.008 0.000 0.999 49 G CA 0.335 45.441 45.100 0.009 0.000 0.669 49 G HN 1.070 nan 8.290 nan 0.000 0.482 50 G N -1.768 107.038 108.800 0.009 0.000 2.549 50 G HA2 0.182 4.142 3.960 0.000 0.000 0.404 50 G HA3 0.182 4.142 3.960 0.000 0.000 0.404 50 G C 0.878 175.782 174.900 0.008 0.000 1.292 50 G CA 0.825 45.930 45.100 0.008 0.000 0.935 50 G HN 1.597 nan 8.290 nan 0.000 0.512 51 V N 0.124 120.041 119.914 0.006 0.000 2.469 51 V HA -0.144 3.976 4.120 0.000 0.000 0.251 51 V C 2.918 179.014 176.094 0.003 0.000 1.064 51 V CA 3.320 65.622 62.300 0.005 0.000 1.066 51 V CB -0.532 31.293 31.823 0.004 0.000 0.667 51 V HN 1.051 nan 8.190 nan 0.000 0.461 52 V N -0.001 119.914 119.914 0.003 0.000 2.307 52 V HA -0.128 3.992 4.120 0.000 0.000 0.245 52 V C 2.648 178.748 176.094 0.011 0.000 1.045 52 V CA 2.093 64.395 62.300 0.005 0.000 1.024 52 V CB -0.697 31.129 31.823 0.004 0.000 0.651 52 V HN 0.550 nan 8.190 nan 0.000 0.449 53 E N 0.129 120.337 120.200 0.012 0.000 2.106 53 E HA -0.199 4.151 4.350 0.000 0.000 0.192 53 E C 2.182 178.791 176.600 0.015 0.000 0.984 53 E CA 1.044 57.454 56.400 0.016 0.000 0.806 53 E CB -0.219 29.490 29.700 0.015 0.000 0.750 53 E HN 0.682 nan 8.360 nan 0.000 0.458 54 E N 0.776 120.983 120.200 0.011 0.000 2.110 54 E HA -0.141 4.210 4.350 0.000 0.000 0.193 54 E C 2.035 178.638 176.600 0.005 0.000 0.988 54 E CA 0.973 57.379 56.400 0.010 0.000 0.804 54 E CB -0.080 29.626 29.700 0.009 0.000 0.745 54 E HN 0.194 nan 8.360 nan 0.000 0.458 55 A N 1.707 124.528 122.820 0.001 0.000 1.877 55 A HA -0.237 4.083 4.320 0.000 0.000 0.216 55 A C 1.961 179.523 177.584 -0.037 0.000 1.186 55 A CA 1.554 53.584 52.037 -0.010 0.000 0.620 55 A CB -0.304 18.694 19.000 -0.004 0.000 0.822 55 A HN 0.050 nan 8.150 nan 0.000 0.443 56 K N -1.022 119.374 120.400 -0.005 0.000 2.032 56 K HA -0.234 4.086 4.320 0.000 0.000 0.209 56 K C 2.409 179.014 176.600 0.010 0.000 1.048 56 K CA 1.752 58.051 56.287 0.019 0.000 0.927 56 K CB -0.173 32.368 32.500 0.068 0.000 0.712 56 K HN 0.471 nan 8.250 nan 0.000 0.441 57 Q N 0.896 120.706 119.800 0.018 0.000 2.084 57 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 57 Q C 1.867 177.875 176.000 0.015 0.000 0.978 57 Q CA 1.981 57.799 55.803 0.025 0.000 0.844 57 Q CB -0.344 28.409 28.738 0.024 0.000 0.898 57 Q HN 0.319 nan 8.270 nan 0.000 0.426 58 A N 0.061 122.880 122.820 -0.002 0.000 1.908 58 A HA -0.150 4.170 4.320 0.000 0.000 0.218 58 A C 2.145 179.721 177.584 -0.014 0.000 1.181 58 A CA 1.544 53.582 52.037 0.002 0.000 0.627 58 A CB -0.815 18.187 19.000 0.004 0.000 0.818 58 A HN 0.454 nan 8.150 nan 0.000 0.445 59 L N -0.897 120.259 121.223 -0.112 0.000 2.093 59 L HA -0.137 4.203 4.340 0.000 0.000 0.208 59 L C 2.773 179.653 176.870 0.016 0.000 1.085 59 L CA 1.630 56.336 54.840 -0.224 0.000 0.755 59 L CB -0.749 40.736 42.059 -0.957 0.000 0.904 59 L HN 0.348 nan 8.230 nan 0.000 0.435 60 T N -0.538 114.047 114.554 0.051 0.000 2.746 60 T HA -0.176 4.174 4.350 0.000 0.000 0.267 60 T C 1.602 176.372 174.700 0.116 0.000 1.039 60 T CA 1.741 63.937 62.100 0.160 0.000 1.142 60 T CB -0.399 68.540 68.868 0.119 0.000 0.866 60 T HN 0.431 nan 8.240 nan 0.000 0.444 61 N N 0.593 119.334 118.700 0.069 0.000 2.120 61 N HA -0.012 4.728 4.740 0.000 0.000 0.188 61 N C 1.836 177.367 175.510 0.036 0.000 1.024 61 N CA 0.960 54.039 53.050 0.047 0.000 0.852 61 N CB -0.251 38.261 38.487 0.041 0.000 1.003 61 N HN 0.315 nan 8.380 nan 0.000 0.424 62 I N 0.762 121.362 120.570 0.049 0.000 2.286 62 I HA -0.168 4.002 4.170 0.000 0.000 0.248 62 I C 2.563 178.610 176.117 -0.117 0.000 1.115 62 I CA 0.981 62.285 61.300 0.006 0.000 1.392 62 I CB -0.584 37.458 38.000 0.070 0.000 1.065 62 I HN 0.226 nan 8.210 nan 0.000 0.418 63 G N 0.354 109.130 108.800 -0.041 0.000 2.418 63 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 63 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 63 G C 1.540 176.368 174.900 -0.120 0.000 1.158 63 G CA 0.465 45.442 45.100 -0.205 0.000 0.771 63 G HN 0.263 nan 8.290 nan 0.000 0.545 64 E N 0.458 120.643 120.200 -0.024 0.000 2.110 64 E HA -0.055 4.295 4.350 0.000 0.000 0.193 64 E C 2.575 179.147 176.600 -0.047 0.000 0.988 64 E CA 0.475 56.862 56.400 -0.022 0.000 0.804 64 E CB -0.192 29.510 29.700 0.004 0.000 0.745 64 E HN 0.534 nan 8.360 nan 0.000 0.458 65 I N 0.591 121.128 120.570 -0.055 0.000 2.286 65 I HA -0.236 3.934 4.170 0.000 0.000 0.245 65 I C 2.408 178.475 176.117 -0.083 0.000 1.104 65 I CA 0.639 61.907 61.300 -0.053 0.000 1.397 65 I CB -0.207 37.773 38.000 -0.033 0.000 1.072 65 I HN 0.046 nan 8.210 nan 0.000 0.417 66 L N 0.546 121.681 121.223 -0.145 0.000 2.046 66 L HA -0.236 4.105 4.340 0.000 0.000 0.208 66 L C 2.585 179.377 176.870 -0.129 0.000 1.077 66 L CA 1.551 56.285 54.840 -0.176 0.000 0.747 66 L CB -0.563 41.296 42.059 -0.334 0.000 0.896 66 L HN 0.168 nan 8.230 nan 0.000 0.432 67 K N 0.050 120.379 120.400 -0.118 0.000 2.032 67 K HA -0.203 4.117 4.320 0.000 0.000 0.209 67 K C 2.173 178.741 176.600 -0.053 0.000 1.048 67 K CA 1.545 57.788 56.287 -0.075 0.000 0.927 67 K CB -0.353 32.115 32.500 -0.052 0.000 0.712 67 K HN 0.305 nan 8.250 nan 0.000 0.441 68 A N 1.074 123.865 122.820 -0.048 0.000 2.076 68 A HA -0.106 4.214 4.320 0.000 0.000 0.220 68 A C 2.073 179.636 177.584 -0.034 0.000 1.160 68 A CA 1.830 53.846 52.037 -0.035 0.000 0.653 68 A CB -0.417 18.564 19.000 -0.031 0.000 0.801 68 A HN 0.356 nan 8.150 nan 0.000 0.455 69 A N -1.871 120.923 122.820 -0.044 0.000 2.345 69 A HA 0.451 4.771 4.320 0.000 0.000 0.225 69 A C 1.591 179.151 177.584 -0.040 0.000 1.243 69 A CA 0.975 52.989 52.037 -0.039 0.000 0.875 69 A CB -0.842 18.131 19.000 -0.045 0.000 0.929 69 A HN 1.845 nan 8.150 nan 0.000 0.502 70 G N -1.439 107.336 108.800 -0.042 0.000 2.176 70 G HA2 -0.255 3.705 3.960 0.000 0.000 0.252 70 G HA3 -0.255 3.705 3.960 0.000 0.000 0.252 70 G C 0.118 174.991 174.900 -0.045 0.000 1.024 70 G CA 0.267 45.344 45.100 -0.038 0.000 0.755 70 G HN 0.661 nan 8.290 nan 0.000 0.507 71 C N -0.252 119.010 119.300 -0.065 0.000 2.822 71 C HA 0.933 5.393 4.460 0.000 0.000 0.341 71 C C 0.205 175.129 174.990 -0.111 0.000 1.301 71 C CA 0.061 59.033 59.018 -0.077 0.000 1.706 71 C CB 1.912 29.600 27.740 -0.086 0.000 2.178 71 C HN 0.787 nan 8.230 nan 0.000 0.481 72 D N -1.357 118.977 120.400 -0.111 0.000 2.781 72 D HA 0.404 5.044 4.640 0.000 0.000 0.295 72 D C 0.012 176.206 176.300 -0.177 0.000 1.143 72 D CA -0.712 53.202 54.000 -0.144 0.000 1.076 72 D CB 0.003 40.791 40.800 -0.020 0.000 1.444 72 D HN 0.272 nan 8.370 nan 0.000 0.567 73 F N -0.299 119.624 119.950 -0.044 0.000 2.451 73 F HA -0.005 4.522 4.527 0.000 0.000 0.299 73 F C 2.446 178.285 175.800 0.065 0.000 1.101 73 F CA 1.374 59.346 58.000 -0.047 0.000 1.436 73 F CB -0.436 38.388 39.000 -0.294 0.000 1.074 73 F HN 0.498 nan 8.300 nan 0.000 0.553 74 T N -3.517 111.137 114.554 0.165 0.000 3.072 74 T HA -0.091 4.259 4.350 0.000 0.000 0.266 74 T C 1.300 176.058 174.700 0.097 0.000 1.127 74 T CA 1.130 63.309 62.100 0.131 0.000 1.107 74 T CB -0.545 68.361 68.868 0.062 0.000 0.910 74 T HN 0.193 nan 8.240 nan 0.000 0.513 75 N N 0.585 119.325 118.700 0.067 0.000 2.353 75 N HA 0.192 4.932 4.740 0.000 0.000 0.185 75 N C -0.274 175.267 175.510 0.051 0.000 1.098 75 N CA -0.054 53.015 53.050 0.031 0.000 0.872 75 N CB 0.267 38.745 38.487 -0.016 0.000 0.970 75 N HN 0.266 nan 8.380 nan 0.000 0.467 76 V N 1.679 121.669 119.914 0.128 0.000 2.508 76 V HA 0.030 4.150 4.120 0.000 0.000 0.281 76 V C 1.368 177.529 176.094 0.113 0.000 1.041 76 V CA -0.068 62.322 62.300 0.149 0.000 1.016 76 V CB 1.253 33.270 31.823 0.324 0.000 0.984 76 V HN 0.137 nan 8.190 nan 0.000 0.478 77 V N 1.423 121.374 119.914 0.061 0.000 3.635 77 V HA 0.475 4.596 4.120 0.000 0.000 0.266 77 V C 0.317 176.438 176.094 0.044 0.000 1.316 77 V CA 0.301 62.627 62.300 0.044 0.000 1.060 77 V CB 0.132 31.966 31.823 0.018 0.000 0.820 77 V HN 0.720 nan 8.190 nan 0.000 0.447 78 K N 1.006 121.436 120.400 0.052 0.000 2.550 78 K HA 0.796 5.116 4.320 0.000 0.000 0.252 78 K C -1.289 175.359 176.600 0.081 0.000 0.943 78 K CA 0.359 56.681 56.287 0.058 0.000 0.806 78 K CB 1.966 34.500 32.500 0.056 0.000 1.289 78 K HN 0.477 nan 8.250 nan 0.000 0.435 79 A N 2.313 125.185 122.820 0.087 0.000 2.414 79 A HA 0.750 5.071 4.320 0.000 0.000 0.306 79 A C -1.161 176.470 177.584 0.077 0.000 1.054 79 A CA -0.695 51.414 52.037 0.121 0.000 0.724 79 A CB 1.721 20.853 19.000 0.220 0.000 1.267 79 A HN 0.608 nan 8.150 nan 0.000 0.418 80 T N 1.703 116.296 114.554 0.064 0.000 2.786 80 T HA 0.500 4.850 4.350 0.000 0.000 0.283 80 T C -0.641 174.028 174.700 -0.051 0.000 0.992 80 T CA -0.291 61.809 62.100 -0.000 0.000 0.954 80 T CB 1.149 70.028 68.868 0.018 0.000 0.934 80 T HN 0.469 nan 8.240 nan 0.000 0.440 81 V N 5.620 125.457 119.914 -0.129 0.000 2.318 81 V HA 0.370 4.490 4.120 0.000 0.000 0.271 81 V C -0.124 175.815 176.094 -0.259 0.000 1.030 81 V CA -0.721 61.501 62.300 -0.129 0.000 0.844 81 V CB 0.575 32.340 31.823 -0.096 0.000 1.015 81 V HN 0.730 nan 8.190 nan 0.000 0.460 82 L N 6.696 127.792 121.223 -0.212 0.000 2.264 82 L HA 0.586 4.926 4.340 0.000 0.000 0.289 82 L C -0.438 176.366 176.870 -0.111 0.000 1.044 82 L CA -0.159 54.536 54.840 -0.243 0.000 0.807 82 L CB 1.036 43.002 42.059 -0.155 0.000 1.192 82 L HN 0.416 nan 8.230 nan 0.000 0.425 83 L N 2.109 123.280 121.223 -0.088 0.000 2.342 83 L HA 0.574 4.914 4.340 0.000 0.000 0.271 83 L C 0.913 177.786 176.870 0.004 0.000 1.008 83 L CA -0.367 54.462 54.840 -0.018 0.000 0.818 83 L CB 1.972 44.041 42.059 0.017 0.000 1.296 83 L HN 0.707 nan 8.230 nan 0.000 0.427 84 A N 0.381 123.207 122.820 0.012 0.000 2.081 84 A HA 0.041 4.361 4.320 0.000 0.000 0.214 84 A C 0.276 177.873 177.584 0.023 0.000 1.158 84 A CA 0.842 52.889 52.037 0.017 0.000 0.724 84 A CB -0.081 18.927 19.000 0.013 0.000 0.826 84 A HN 0.711 nan 8.150 nan 0.000 0.463 85 D N -1.328 119.088 120.400 0.027 0.000 2.763 85 D HA 0.232 4.873 4.640 0.000 0.000 0.235 85 D C 0.298 176.626 176.300 0.046 0.000 1.334 85 D CA -0.588 53.431 54.000 0.032 0.000 0.950 85 D CB 0.944 41.761 40.800 0.027 0.000 1.433 85 D HN -0.074 nan 8.370 nan 0.000 0.580 86 I N 3.841 124.438 120.570 0.045 0.000 2.399 86 I HA -0.221 3.949 4.170 0.000 0.000 0.254 86 I C 1.431 177.599 176.117 0.085 0.000 1.146 86 I CA 1.296 62.629 61.300 0.055 0.000 1.412 86 I CB -0.108 37.903 38.000 0.018 0.000 1.076 86 I HN 0.367 nan 8.210 nan 0.000 0.432 87 N N 0.658 119.396 118.700 0.062 0.000 2.520 87 N HA -0.128 4.613 4.740 0.000 0.000 0.185 87 N C 0.992 176.549 175.510 0.078 0.000 1.068 87 N CA 1.000 54.090 53.050 0.066 0.000 0.911 87 N CB -0.363 38.148 38.487 0.040 0.000 0.961 87 N HN 0.459 nan 8.380 nan 0.000 0.446 88 D N -0.505 119.941 120.400 0.076 0.000 2.340 88 D HA -0.027 4.613 4.640 0.000 0.000 0.220 88 D C 1.449 177.781 176.300 0.054 0.000 1.039 88 D CA -0.174 53.856 54.000 0.050 0.000 0.866 88 D CB -0.194 40.623 40.800 0.029 0.000 0.913 88 D HN 0.163 nan 8.370 nan 0.000 0.523 89 F N 1.965 121.897 119.950 -0.030 0.000 2.065 89 F HA -0.301 4.226 4.527 0.000 0.000 0.298 89 F C 2.463 178.238 175.800 -0.042 0.000 1.112 89 F CA 1.620 59.592 58.000 -0.047 0.000 1.212 89 F CB -0.380 38.590 39.000 -0.051 0.000 0.975 89 F HN -0.105 nan 8.300 nan 0.000 0.476 90 S N -0.046 115.601 115.700 -0.088 0.000 2.359 90 S HA -0.222 4.248 4.470 0.000 0.000 0.224 90 S C 2.309 176.792 174.600 -0.194 0.000 1.035 90 S CA 1.512 59.611 58.200 -0.167 0.000 1.018 90 S CB -0.966 62.236 63.200 0.004 0.000 0.876 90 S HN 0.571 nan 8.310 nan 0.000 0.448 91 A N 0.696 123.451 122.820 -0.109 0.000 1.877 91 A HA -0.027 4.293 4.320 0.000 0.000 0.216 91 A C 2.358 179.879 177.584 -0.105 0.000 1.186 91 A CA 1.892 53.882 52.037 -0.079 0.000 0.620 91 A CB -1.072 17.905 19.000 -0.037 0.000 0.822 91 A HN 0.471 nan 8.150 nan 0.000 0.443 92 V N 0.703 120.528 119.914 -0.149 0.000 2.343 92 V HA -0.253 3.867 4.120 0.000 0.000 0.247 92 V C 2.406 178.392 176.094 -0.180 0.000 1.051 92 V CA 2.273 64.492 62.300 -0.136 0.000 1.036 92 V CB -1.149 30.590 31.823 -0.139 0.000 0.654 92 V HN 0.736 nan 8.190 nan 0.000 0.451 93 N N 0.597 119.050 118.700 -0.411 0.000 2.104 93 N HA -0.196 4.544 4.740 0.000 0.000 0.190 93 N C 1.464 176.903 175.510 -0.119 0.000 1.024 93 N CA 1.669 54.475 53.050 -0.407 0.000 0.853 93 N CB -0.237 37.816 38.487 -0.723 0.000 1.008 93 N HN 0.427 nan 8.380 nan 0.000 0.424 94 D N -0.804 119.534 120.400 -0.104 0.000 2.178 94 D HA -0.082 4.558 4.640 0.000 0.000 0.201 94 D C 1.889 178.211 176.300 0.037 0.000 0.980 94 D CA 0.575 54.559 54.000 -0.026 0.000 0.842 94 D CB -0.103 40.677 40.800 -0.033 0.000 0.948 94 D HN 0.144 nan 8.370 nan 0.000 0.472 95 V N 0.168 120.114 119.914 0.053 0.000 2.346 95 V HA -0.215 3.905 4.120 0.000 0.000 0.244 95 V C 2.120 178.346 176.094 0.219 0.000 1.037 95 V CA 1.038 63.408 62.300 0.116 0.000 1.029 95 V CB -0.664 31.208 31.823 0.082 0.000 0.663 95 V HN 0.144 nan 8.190 nan 0.000 0.454 96 Y N 2.362 122.689 120.300 0.046 0.000 2.114 96 Y HA -0.361 4.189 4.550 0.000 0.000 0.282 96 Y C 2.626 178.693 175.900 0.279 0.000 1.165 96 Y CA 2.575 60.750 58.100 0.124 0.000 1.148 96 Y CB -0.214 38.264 38.460 0.030 0.000 0.972 96 Y HN 0.355 nan 8.280 nan 0.000 0.504 97 K N -0.595 120.025 120.400 0.366 0.000 2.360 97 K HA -0.191 4.129 4.320 0.000 0.000 0.201 97 K C 1.556 178.261 176.600 0.175 0.000 1.046 97 K CA 1.449 57.901 56.287 0.275 0.000 0.945 97 K CB -0.222 32.357 32.500 0.132 0.000 0.750 97 K HN 0.355 nan 8.250 nan 0.000 0.464 98 Q N 0.014 119.879 119.800 0.108 0.000 2.297 98 Q HA -0.084 4.257 4.340 0.000 0.000 0.204 98 Q C 1.163 176.966 176.000 -0.328 0.000 0.962 98 Q CA 1.254 57.005 55.803 -0.088 0.000 0.879 98 Q CB -0.098 28.553 28.738 -0.145 0.000 0.947 98 Q HN 0.551 nan 8.270 nan 0.000 0.462 99 Y N -1.320 118.716 120.300 -0.439 0.000 2.517 99 Y HA 0.090 4.640 4.550 0.000 0.000 0.281 99 Y C 0.217 175.487 175.900 -1.051 0.000 1.125 99 Y CA -0.009 57.504 58.100 -0.978 0.000 1.283 99 Y CB 0.426 37.923 38.460 -1.605 0.000 1.042 99 Y HN -0.105 nan 8.280 nan 0.000 0.547 100 F N -0.302 119.629 119.950 -0.032 0.000 2.529 100 F HA 0.388 4.915 4.527 0.000 0.000 0.320 100 F C 0.758 176.687 175.800 0.216 0.000 1.118 100 F CA -1.040 57.025 58.000 0.109 0.000 0.915 100 F CB 1.768 40.925 39.000 0.262 0.000 1.161 100 F HN -0.271 nan 8.300 nan 0.000 0.445 101 Q N 1.041 120.954 119.800 0.189 0.000 2.387 101 Q HA 0.194 4.534 4.340 0.000 0.000 0.212 101 Q C 0.396 176.264 176.000 -0.220 0.000 0.925 101 Q CA 0.586 56.442 55.803 0.088 0.000 0.901 101 Q CB 0.566 29.308 28.738 0.006 0.000 1.020 101 Q HN 0.703 nan 8.270 nan 0.000 0.545 102 S N -1.537 113.885 115.700 -0.463 0.000 2.671 102 S HA 0.475 4.945 4.470 0.000 0.000 0.277 102 S C -0.280 173.917 174.600 -0.671 0.000 1.165 102 S CA -0.315 57.441 58.200 -0.740 0.000 0.822 102 S CB 1.836 64.853 63.200 -0.304 0.000 1.150 102 S HN 0.096 nan 8.310 nan 0.000 0.479 103 S N 0.013 115.404 115.700 -0.515 0.000 3.550 103 S HA -0.151 4.319 4.470 0.000 0.000 0.372 103 S C -0.064 174.435 174.600 -0.168 0.000 0.966 103 S CA 0.444 58.505 58.200 -0.230 0.000 1.229 103 S CB -2.162 60.973 63.200 -0.108 0.000 0.917 103 S HN 0.579 nan 8.310 nan 0.000 0.496 104 F N 1.132 121.117 119.950 0.057 0.000 2.629 104 F HA 0.219 4.746 4.527 0.000 0.000 0.369 104 F C -0.762 175.022 175.800 -0.027 0.000 1.125 104 F CA -1.406 56.600 58.000 0.011 0.000 1.330 104 F CB -0.279 38.730 39.000 0.015 0.000 1.071 104 F HN 0.105 nan 8.300 nan 0.000 0.595 105 P HA 0.230 nan 4.420 nan 0.000 0.272 105 P C -0.856 176.476 177.300 0.053 0.000 1.240 105 P CA -0.516 62.605 63.100 0.035 0.000 0.791 105 P CB 0.551 32.225 31.700 -0.043 0.000 0.978 106 A N 1.837 124.686 122.820 0.048 0.000 2.366 106 A HA 0.480 4.800 4.320 0.000 0.000 0.249 106 A C 0.290 177.893 177.584 0.032 0.000 1.084 106 A CA 0.194 52.257 52.037 0.043 0.000 0.794 106 A CB -0.084 18.942 19.000 0.042 0.000 1.034 106 A HN 0.628 nan 8.150 nan 0.000 0.491 107 R N -0.417 120.094 120.500 0.019 0.000 2.739 107 R HA 0.638 4.978 4.340 0.000 0.000 0.271 107 R C -1.555 174.752 176.300 0.012 0.000 1.010 107 R CA -0.141 55.960 56.100 0.001 0.000 0.897 107 R CB 1.929 32.192 30.300 -0.061 0.000 1.236 107 R HN 1.223 nan 8.270 nan 0.000 0.466 108 A N 1.483 124.314 122.820 0.019 0.000 2.427 108 A HA 0.837 5.157 4.320 0.000 0.000 0.298 108 A C -1.677 175.906 177.584 -0.003 0.000 1.036 108 A CA -0.298 51.780 52.037 0.068 0.000 0.701 108 A CB 1.952 21.053 19.000 0.167 0.000 1.250 108 A HN 0.813 nan 8.150 nan 0.000 0.412 109 A N 1.764 124.588 122.820 0.008 0.000 2.408 109 A HA 0.878 5.198 4.320 0.000 0.000 0.295 109 A C -1.004 176.554 177.584 -0.043 0.000 1.040 109 A CA -0.455 51.518 52.037 -0.108 0.000 0.707 109 A CB 0.638 19.656 19.000 0.029 0.000 1.235 109 A HN 1.997 nan 8.150 nan 0.000 0.418 110 Y N -0.981 119.298 120.300 -0.035 0.000 2.725 110 Y HA 0.687 5.237 4.550 0.000 0.000 0.333 110 Y C -0.679 175.213 175.900 -0.015 0.000 1.242 110 Y CA -1.027 57.043 58.100 -0.050 0.000 1.059 110 Y CB 0.965 39.395 38.460 -0.051 0.000 1.306 110 Y HN 0.623 nan 8.280 nan 0.000 0.454 111 Q N 2.267 122.189 119.800 0.203 0.000 2.278 111 Q HA 0.651 4.991 4.340 0.000 0.000 0.257 111 Q C -0.790 175.312 176.000 0.171 0.000 0.928 111 Q CA -0.952 54.923 55.803 0.120 0.000 0.932 111 Q CB 1.751 30.532 28.738 0.072 0.000 1.221 111 Q HN 0.778 nan 8.270 nan 0.000 0.434 112 V N 0.420 120.405 119.914 0.118 0.000 3.211 112 V HA 0.673 4.793 4.120 0.000 0.000 0.319 112 V C 0.795 176.925 176.094 0.060 0.000 1.096 112 V CA 0.165 62.532 62.300 0.112 0.000 1.029 112 V CB 0.915 32.797 31.823 0.098 0.000 1.137 112 V HN 0.924 nan 8.190 nan 0.000 0.453 113 A N 1.063 123.911 122.820 0.046 0.000 1.897 113 A HA 0.647 4.967 4.320 0.000 0.000 0.215 113 A C 1.233 178.830 177.584 0.022 0.000 1.181 113 A CA 1.441 53.495 52.037 0.028 0.000 0.620 113 A CB -0.511 18.502 19.000 0.021 0.000 0.821 113 A HN 2.224 nan 8.150 nan 0.000 0.443 114 A N -1.720 121.112 122.820 0.021 0.000 2.594 114 A HA 0.627 4.947 4.320 0.000 0.000 0.296 114 A C -1.108 176.483 177.584 0.011 0.000 1.061 114 A CA -0.549 51.496 52.037 0.014 0.000 0.689 114 A CB 0.542 19.548 19.000 0.009 0.000 1.280 114 A HN 0.273 nan 8.150 nan 0.000 0.406 115 L N 1.257 122.484 121.223 0.007 0.000 2.322 115 L HA 0.572 4.912 4.340 0.000 0.000 0.269 115 L C -2.245 174.624 176.870 -0.001 0.000 1.012 115 L CA -2.322 52.519 54.840 0.002 0.000 0.815 115 L CB 1.929 43.989 42.059 0.002 0.000 1.295 115 L HN 0.454 nan 8.230 nan 0.000 0.438 116 P HA 0.052 nan 4.420 nan 0.000 0.267 116 P C -0.499 176.802 177.300 0.001 0.000 1.200 116 P CA -0.105 62.991 63.100 -0.007 0.000 0.772 116 P CB 0.295 31.984 31.700 -0.018 0.000 0.855 117 K N 1.637 122.039 120.400 0.003 0.000 3.274 117 K HA -0.220 4.100 4.320 0.000 0.000 0.300 117 K C 0.982 177.587 176.600 0.008 0.000 1.230 117 K CA 1.324 57.616 56.287 0.008 0.000 0.884 117 K CB -2.569 29.938 32.500 0.012 0.000 1.242 117 K HN 1.049 nan 8.250 nan 0.000 0.467 118 G N -0.429 108.375 108.800 0.006 0.000 2.160 118 G HA2 -0.267 3.693 3.960 0.000 0.000 0.251 118 G HA3 -0.267 3.693 3.960 0.000 0.000 0.251 118 G C 0.517 175.422 174.900 0.008 0.000 1.008 118 G CA 0.821 45.925 45.100 0.007 0.000 0.724 118 G HN 0.850 nan 8.290 nan 0.000 0.514 119 G N -1.044 107.760 108.800 0.007 0.000 2.554 119 G HA2 0.441 4.401 3.960 0.000 0.000 0.238 119 G HA3 0.441 4.401 3.960 0.000 0.000 0.238 119 G C 0.883 175.787 174.900 0.007 0.000 1.259 119 G CA -0.306 44.799 45.100 0.008 0.000 0.843 119 G HN 0.244 nan 8.290 nan 0.000 0.582 120 R N -0.214 120.290 120.500 0.007 0.000 2.280 120 R HA 0.190 4.530 4.340 0.000 0.000 0.195 120 R C 0.284 176.587 176.300 0.004 0.000 0.935 120 R CA 0.009 56.113 56.100 0.007 0.000 1.033 120 R CB -0.086 30.219 30.300 0.008 0.000 0.964 120 R HN 0.345 nan 8.270 nan 0.000 0.489 121 V N 0.093 120.008 119.914 0.002 0.000 3.000 121 V HA 0.385 4.505 4.120 0.000 0.000 0.300 121 V C -1.891 174.202 176.094 -0.001 0.000 1.251 121 V CA -0.801 61.497 62.300 -0.003 0.000 0.972 121 V CB 2.836 34.658 31.823 -0.002 0.000 1.065 121 V HN 0.178 nan 8.190 nan 0.000 0.431 122 E N 4.930 125.124 120.200 -0.009 0.000 2.275 122 E HA 0.646 4.996 4.350 0.000 0.000 0.270 122 E C -1.788 174.813 176.600 0.002 0.000 0.882 122 E CA -0.689 55.711 56.400 -0.000 0.000 0.758 122 E CB 2.112 31.809 29.700 -0.004 0.000 1.195 122 E HN 0.721 nan 8.360 nan 0.000 0.419 123 I N 4.022 124.610 120.570 0.030 0.000 2.436 123 I HA 0.275 4.445 4.170 0.000 0.000 0.289 123 I C -0.491 175.667 176.117 0.069 0.000 1.010 123 I CA -0.681 60.652 61.300 0.056 0.000 1.098 123 I CB 1.813 39.873 38.000 0.099 0.000 1.266 123 I HN 0.518 nan 8.210 nan 0.000 0.434 124 E N 6.272 126.514 120.200 0.071 0.000 2.212 124 E HA 0.866 5.216 4.350 0.000 0.000 0.268 124 E C -1.459 175.204 176.600 0.105 0.000 0.902 124 E CA -0.915 55.535 56.400 0.084 0.000 0.779 124 E CB 2.684 32.429 29.700 0.075 0.000 1.172 124 E HN 0.596 nan 8.360 nan 0.000 0.409 125 A N 3.406 126.291 122.820 0.109 0.000 2.479 125 A HA 0.749 5.069 4.320 0.000 0.000 0.296 125 A C -1.031 176.602 177.584 0.081 0.000 1.121 125 A CA -0.946 51.156 52.037 0.109 0.000 0.743 125 A CB 1.288 20.366 19.000 0.129 0.000 1.323 125 A HN 0.652 nan 8.150 nan 0.000 0.415 126 I N 0.409 121.009 120.570 0.050 0.000 2.498 126 I HA 0.633 4.803 4.170 0.000 0.000 0.290 126 I C 0.148 176.239 176.117 -0.043 0.000 1.032 126 I CA -0.460 60.820 61.300 -0.034 0.000 1.073 126 I CB 2.008 39.981 38.000 -0.044 0.000 1.251 126 I HN 0.823 nan 8.210 nan 0.000 0.426 127 A N 5.572 128.335 122.820 -0.096 0.000 2.479 127 A HA 0.924 5.244 4.320 0.000 0.000 0.296 127 A C -1.326 176.197 177.584 -0.102 0.000 1.121 127 A CA -0.584 51.413 52.037 -0.066 0.000 0.743 127 A CB 2.092 21.061 19.000 -0.053 0.000 1.323 127 A HN 0.380 nan 8.150 nan 0.000 0.415 128 V N 1.273 121.148 119.914 -0.064 0.000 2.531 128 V HA 0.355 4.475 4.120 0.000 0.000 0.301 128 V C 0.021 176.089 176.094 -0.044 0.000 1.034 128 V CA -0.533 61.729 62.300 -0.064 0.000 0.865 128 V CB 1.481 33.276 31.823 -0.048 0.000 0.995 128 V HN 1.005 nan 8.190 nan 0.000 0.424 129 Q N 2.253 122.026 119.800 -0.044 0.000 2.300 129 Q HA 0.361 4.701 4.340 0.000 0.000 0.280 129 Q C 0.750 176.735 176.000 -0.024 0.000 1.033 129 Q CA 0.443 56.225 55.803 -0.034 0.000 0.903 129 Q CB 0.958 29.678 28.738 -0.030 0.000 1.195 129 Q HN 0.990 nan 8.270 nan 0.000 0.386 130 G N 4.123 112.910 108.800 -0.021 0.000 2.683 130 G HA2 0.257 4.217 3.960 0.000 0.000 0.260 130 G HA3 0.257 4.217 3.960 0.000 0.000 0.260 130 G C -2.184 172.708 174.900 -0.013 0.000 1.238 130 G CA -0.893 44.198 45.100 -0.015 0.000 0.934 130 G HN 0.670 nan 8.290 nan 0.000 0.534 131 P HA 0.354 nan 4.420 nan 0.000 0.275 131 P C -1.227 176.069 177.300 -0.007 0.000 1.227 131 P CA -0.352 62.742 63.100 -0.008 0.000 0.781 131 P CB 1.571 33.267 31.700 -0.007 0.000 0.906 132 L N 2.668 123.888 121.223 -0.006 0.000 2.365 132 L HA 0.599 4.939 4.340 0.000 0.000 0.273 132 L C 0.716 177.584 176.870 -0.004 0.000 1.000 132 L CA -0.046 54.791 54.840 -0.005 0.000 0.819 132 L CB 1.846 43.903 42.059 -0.003 0.000 1.284 132 L HN 0.585 nan 8.230 nan 0.000 0.418 133 T N -1.735 112.817 114.554 -0.004 0.000 2.906 133 T HA 0.602 4.952 4.350 0.000 0.000 0.295 133 T C -0.070 174.628 174.700 -0.003 0.000 1.061 133 T CA -0.579 61.519 62.100 -0.004 0.000 1.000 133 T CB 1.741 70.607 68.868 -0.003 0.000 1.103 133 T HN 0.540 nan 8.240 nan 0.000 0.486 134 T N 0.000 114.551 114.554 -0.004 0.000 3.816 134 T HA 0.000 4.350 4.350 0.000 0.000 0.228 134 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 134 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 134 T HN 0.000 nan 8.240 nan 0.000 0.658