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 1h9l_1_B DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTcGGT LIRQNWVMTA AHcVDRELTR DATA SEQUENCE VVVGEHNLNQ NNGTEQYVGV QKIVVHPYWN TDDAGYDIAL LRLAQSVTLN DATA SEQUENCE SYVQLGVLPR AGTILANNSP cYITGWGLTR XTNGQLAQTL QQAYLPTVDY DATA SEQUENCE AIcSSYWGST VKNSMVcAGG DGRSGcQGDS GGPLHcLVNG QYAVHGVTSF DATA SEQUENCE VRLGcVTRKP TVFTRVSAYI SWINNVIASN 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.120 176.094 0.043 0.000 1.182 16 V CA 0.000 62.323 62.300 0.039 0.000 1.235 16 V CB 0.000 31.831 31.823 0.014 0.000 1.184 17 V N 3.119 123.063 119.914 0.049 0.000 2.509 17 V HA 0.699 4.818 4.120 -0.001 0.000 0.284 17 V C 1.323 177.448 176.094 0.052 0.000 1.047 17 V CA 0.853 63.182 62.300 0.048 0.000 0.952 17 V CB 1.232 33.082 31.823 0.047 0.000 0.988 17 V HN 1.653 nan 8.190 nan 0.000 0.469 18 G N 3.488 112.319 108.800 0.051 0.000 2.249 18 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.273 18 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.273 18 G C 0.477 175.420 174.900 0.072 0.000 1.036 18 G CA 0.159 45.294 45.100 0.058 0.000 0.824 18 G HN 1.328 nan 8.290 nan 0.000 0.504 19 G N -1.091 107.748 108.800 0.065 0.000 2.557 19 G HA2 0.854 4.814 3.960 -0.001 0.000 0.292 19 G HA3 0.854 4.814 3.960 -0.001 0.000 0.292 19 G C 0.294 175.238 174.900 0.073 0.000 1.237 19 G CA 0.524 45.670 45.100 0.076 0.000 0.978 19 G HN 1.290 nan 8.290 nan 0.000 0.498 20 T N -2.518 112.086 114.554 0.083 0.000 2.930 20 T HA 0.543 4.893 4.350 -0.001 0.000 0.290 20 T C -0.362 174.372 174.700 0.056 0.000 1.052 20 T CA -0.757 61.386 62.100 0.070 0.000 1.017 20 T CB 2.235 71.153 68.868 0.084 0.000 1.137 20 T HN 0.549 nan 8.240 nan 0.000 0.511 21 E N 0.650 120.883 120.200 0.055 0.000 2.324 21 E HA 0.448 4.797 4.350 -0.001 0.000 0.271 21 E C 0.147 176.804 176.600 0.095 0.000 1.028 21 E CA -0.703 55.735 56.400 0.064 0.000 0.890 21 E CB 0.466 30.219 29.700 0.089 0.000 1.004 21 E HN 0.845 nan 8.360 nan 0.000 0.431 22 A N 3.652 126.546 122.820 0.124 0.000 2.407 22 A HA 0.364 4.683 4.320 -0.001 0.000 0.248 22 A C 0.354 178.031 177.584 0.155 0.000 1.082 22 A CA 0.221 52.359 52.037 0.169 0.000 0.785 22 A CB 0.467 19.638 19.000 0.285 0.000 1.020 22 A HN 0.855 nan 8.150 nan 0.000 0.489 23 Q N 0.732 120.531 119.800 -0.002 0.000 2.395 23 Q HA 0.176 4.516 4.340 -0.001 0.000 0.271 23 Q C 1.168 177.098 176.000 -0.116 0.000 1.026 23 Q CA 0.786 56.536 55.803 -0.088 0.000 0.900 23 Q CB -0.179 28.467 28.738 -0.153 0.000 1.266 23 Q HN 0.890 nan 8.270 nan 0.000 0.430 24 R N 0.558 120.915 120.500 -0.238 0.000 2.154 24 R HA -0.181 4.158 4.340 -0.001 0.000 0.248 24 R C 0.637 176.951 176.300 0.023 0.000 1.155 24 R CA 2.213 58.181 56.100 -0.221 0.000 0.979 24 R CB 0.138 30.348 30.300 -0.151 0.000 0.869 24 R HN 0.941 nan 8.270 nan 0.000 0.452 25 N N -1.509 117.136 118.700 -0.091 0.000 2.234 25 N HA 0.061 4.801 4.740 -0.001 0.000 0.227 25 N C 0.357 175.684 175.510 -0.305 0.000 1.151 25 N CA -0.110 52.835 53.050 -0.175 0.000 0.865 25 N CB 0.762 39.079 38.487 -0.283 0.000 1.066 25 N HN -0.105 nan 8.380 nan 0.000 0.515 26 S N -0.459 114.979 115.700 -0.437 0.000 2.395 26 S HA 0.063 4.532 4.470 -0.001 0.000 0.225 26 S C -0.288 173.641 174.600 -1.117 0.000 1.027 26 S CA 0.575 58.214 58.200 -0.935 0.000 0.965 26 S CB -0.151 62.226 63.200 -1.371 0.000 0.812 26 S HN 0.607 nan 8.310 nan 0.000 0.482 27 W N 1.903 123.084 121.300 -0.199 0.000 1.950 27 W HA 0.380 5.039 4.660 -0.001 0.000 0.289 27 W C -2.271 174.224 176.519 -0.040 0.000 0.883 27 W CA -1.571 55.646 57.345 -0.214 0.000 2.031 27 W CB 0.517 29.808 29.460 -0.281 0.000 2.266 27 W HN 0.079 nan 8.180 nan 0.000 0.400 28 P HA -0.131 nan 4.420 nan 0.000 0.234 28 P C 1.356 178.753 177.300 0.162 0.000 1.167 28 P CA 1.286 64.459 63.100 0.122 0.000 0.763 28 P CB 0.275 31.992 31.700 0.028 0.000 0.835 29 S N -1.949 113.875 115.700 0.206 0.000 2.558 29 S HA 0.008 4.478 4.470 -0.001 0.000 0.217 29 S C 1.077 175.808 174.600 0.219 0.000 0.975 29 S CA -0.306 58.014 58.200 0.199 0.000 0.912 29 S CB -0.675 62.649 63.200 0.208 0.000 0.776 29 S HN 0.056 nan 8.310 nan 0.000 0.526 30 Q N 1.944 121.902 119.800 0.264 0.000 2.311 30 Q HA 0.466 4.806 4.340 -0.001 0.000 0.272 30 Q C -0.379 175.792 176.000 0.285 0.000 1.012 30 Q CA -0.248 55.704 55.803 0.248 0.000 0.891 30 Q CB 0.339 29.199 28.738 0.204 0.000 1.201 30 Q HN 0.610 nan 8.270 nan 0.000 0.391 31 I N -0.145 120.597 120.570 0.286 0.000 2.957 31 I HA 0.689 4.859 4.170 -0.001 0.000 0.310 31 I C -0.724 175.626 176.117 0.388 0.000 1.063 31 I CA -0.791 60.676 61.300 0.277 0.000 1.033 31 I CB 2.334 40.419 38.000 0.141 0.000 1.230 31 I HN 0.457 nan 8.210 nan 0.000 0.447 32 S N 3.356 119.179 115.700 0.206 0.000 2.437 32 S HA 0.700 5.170 4.470 -0.001 0.000 0.305 32 S C -0.921 173.689 174.600 0.016 0.000 1.109 32 S CA -0.569 57.703 58.200 0.119 0.000 1.099 32 S CB 0.641 63.685 63.200 -0.259 0.000 1.004 32 S HN 0.747 nan 8.310 nan 0.000 0.475 33 L N 5.623 126.826 121.223 -0.032 0.000 2.272 33 L HA 0.575 4.914 4.340 -0.001 0.000 0.289 33 L C -0.500 176.328 176.870 -0.070 0.000 1.032 33 L CA 0.383 55.197 54.840 -0.044 0.000 0.810 33 L CB 1.104 43.144 42.059 -0.032 0.000 1.205 33 L HN 0.765 nan 8.230 nan 0.000 0.422 34 Q N 3.684 123.501 119.800 0.028 0.000 2.413 34 Q HA 0.419 4.759 4.340 -0.001 0.000 0.276 34 Q C -1.305 174.900 176.000 0.342 0.000 1.099 34 Q CA -0.662 55.206 55.803 0.110 0.000 0.814 34 Q CB 2.515 31.311 28.738 0.098 0.000 1.379 34 Q HN 0.725 nan 8.270 nan 0.000 0.436 35 Y N -1.527 118.936 120.300 0.272 0.000 3.305 35 Y HA 0.323 4.872 4.550 -0.001 0.000 0.323 35 Y C 1.600 177.550 175.900 0.083 0.000 1.478 35 Y CA -0.105 58.134 58.100 0.232 0.000 0.782 35 Y CB -0.679 37.828 38.460 0.079 0.000 1.178 35 Y HN 0.592 nan 8.280 nan 0.000 0.810 36 S N 0.345 115.962 115.700 -0.140 0.000 2.557 36 S HA -0.093 4.376 4.470 -0.001 0.000 0.267 36 S C 0.453 174.959 174.600 -0.156 0.000 0.972 36 S CA 0.574 58.694 58.200 -0.133 0.000 0.963 36 S CB -1.835 61.319 63.200 -0.076 0.000 0.739 36 S HN 0.836 nan 8.310 nan 0.000 0.534 37 S N -1.337 114.233 115.700 -0.217 0.000 2.811 37 S HA 0.807 5.276 4.470 -0.001 0.000 0.311 37 S C -1.303 173.063 174.600 -0.389 0.000 1.152 37 S CA -1.269 56.820 58.200 -0.184 0.000 0.864 37 S CB 0.329 63.480 63.200 -0.080 0.000 1.226 37 S HN 0.458 nan 8.310 nan 0.000 0.541 38 W N -0.166 121.051 121.300 -0.138 0.000 2.736 38 W HA 0.763 5.423 4.660 0.001 0.000 0.335 38 W C -0.311 176.057 176.519 -0.252 0.000 1.059 38 W CA -0.532 56.700 57.345 -0.188 0.000 1.226 38 W CB 2.229 31.616 29.460 -0.123 0.000 1.416 38 W HN 0.978 nan 8.180 nan 0.000 0.505 39 A N 1.718 124.408 122.820 -0.217 0.000 2.343 39 A HA 0.478 4.797 4.320 -0.001 0.000 0.316 39 A C -1.421 176.058 177.584 -0.176 0.000 1.104 39 A CA -0.801 51.064 52.037 -0.288 0.000 0.768 39 A CB 0.564 19.206 19.000 -0.597 0.000 1.213 39 A HN 0.764 nan 8.150 nan 0.000 0.456 40 H N 1.086 120.092 119.070 -0.107 0.000 2.848 40 H HA 0.366 4.921 4.556 -0.001 0.000 0.341 40 H C 0.926 176.299 175.328 0.074 0.000 1.060 40 H CA 1.687 57.710 56.048 -0.043 0.000 1.444 40 H CB 1.164 30.864 29.762 -0.104 0.000 1.446 40 H HN 0.572 nan 8.280 nan 0.000 0.583 41 T N 2.816 117.147 114.554 -0.371 0.000 2.964 41 T HA 0.253 4.603 4.350 -0.001 0.000 0.250 41 T C -0.434 174.135 174.700 -0.219 0.000 0.982 41 T CA 0.508 62.562 62.100 -0.077 0.000 0.959 41 T CB 0.155 69.164 68.868 0.235 0.000 1.141 41 T HN 0.620 nan 8.240 nan 0.000 0.494 42 c N -0.164 118.138 118.600 -0.497 0.000 3.311 42 c HA 0.765 5.335 4.570 -0.001 0.000 0.325 42 c C 0.700 174.766 174.090 -0.039 0.000 1.352 42 c CA -1.000 55.236 56.329 -0.155 0.000 1.308 42 c CB 1.205 43.660 42.510 -0.093 0.000 1.619 42 c HN 0.552 nan 8.230 nan 0.000 0.469 43 G N -0.250 108.642 108.800 0.153 0.000 2.557 43 G HA2 0.824 4.784 3.960 -0.001 0.000 0.302 43 G HA3 0.824 4.784 3.960 -0.001 0.000 0.302 43 G C -0.265 174.705 174.900 0.118 0.000 1.311 43 G CA 0.183 45.428 45.100 0.243 0.000 1.030 43 G HN 1.440 nan 8.290 nan 0.000 0.509 44 G N -2.392 106.491 108.800 0.138 0.000 2.550 44 G HA2 0.533 4.493 3.960 -0.001 0.000 0.293 44 G HA3 0.533 4.493 3.960 -0.001 0.000 0.293 44 G C -1.454 173.509 174.900 0.106 0.000 1.402 44 G CA -0.355 44.798 45.100 0.089 0.000 0.784 44 G HN 0.681 nan 8.290 nan 0.000 0.482 45 T N 0.690 115.298 114.554 0.090 0.000 2.841 45 T HA 0.458 4.808 4.350 -0.001 0.000 0.285 45 T C -0.615 174.152 174.700 0.111 0.000 0.991 45 T CA -0.338 61.822 62.100 0.101 0.000 0.966 45 T CB 1.605 70.515 68.868 0.070 0.000 0.962 45 T HN 0.547 nan 8.240 nan 0.000 0.438 46 L N 5.578 126.874 121.223 0.122 0.000 2.418 46 L HA 0.416 4.756 4.340 -0.001 0.000 0.274 46 L C 0.823 177.763 176.870 0.117 0.000 1.135 46 L CA 0.282 55.192 54.840 0.117 0.000 0.870 46 L CB -0.052 42.072 42.059 0.107 0.000 1.154 46 L HN 0.784 nan 8.230 nan 0.000 0.462 47 I N 0.727 121.374 120.570 0.128 0.000 4.323 47 I HA 0.415 4.584 4.170 -0.001 0.000 0.328 47 I C 0.432 176.614 176.117 0.108 0.000 1.310 47 I CA -0.226 61.136 61.300 0.103 0.000 1.186 47 I CB 0.045 38.089 38.000 0.074 0.000 1.130 47 I HN 0.394 nan 8.210 nan 0.000 0.411 48 R N 1.054 121.655 120.500 0.169 0.000 2.855 48 R HA 0.395 4.734 4.340 -0.001 0.000 0.266 48 R C 0.102 176.491 176.300 0.148 0.000 1.034 48 R CA -0.630 55.573 56.100 0.173 0.000 0.944 48 R CB 0.907 31.380 30.300 0.288 0.000 1.219 48 R HN 0.057 nan 8.270 nan 0.000 0.474 49 Q N 0.850 120.715 119.800 0.108 0.000 2.291 49 Q HA -0.128 4.212 4.340 -0.001 0.000 0.206 49 Q C 0.551 176.572 176.000 0.035 0.000 0.976 49 Q CA 1.530 57.372 55.803 0.064 0.000 0.875 49 Q CB 0.133 28.898 28.738 0.045 0.000 0.927 49 Q HN 0.421 nan 8.270 nan 0.000 0.450 50 N N -1.890 116.835 118.700 0.042 0.000 2.299 50 N HA 0.037 4.776 4.740 -0.001 0.000 0.246 50 N C -1.373 173.980 175.510 -0.261 0.000 1.254 50 N CA -0.154 52.826 53.050 -0.116 0.000 0.879 50 N CB 0.003 38.376 38.487 -0.189 0.000 1.214 50 N HN 0.040 nan 8.380 nan 0.000 0.510 51 W N 0.189 121.486 121.300 -0.006 0.000 2.998 51 W HA 0.618 5.278 4.660 -0.001 0.000 0.335 51 W C -0.926 175.595 176.519 0.003 0.000 1.110 51 W CA -0.753 56.586 57.345 -0.009 0.000 1.230 51 W CB 2.026 31.473 29.460 -0.022 0.000 1.405 51 W HN -0.316 nan 8.180 nan 0.000 0.493 52 V N 4.527 124.605 119.914 0.274 0.000 2.604 52 V HA 0.439 4.559 4.120 -0.001 0.000 0.305 52 V C -0.198 176.007 176.094 0.186 0.000 1.043 52 V CA -1.134 61.273 62.300 0.179 0.000 0.888 52 V CB 1.816 33.702 31.823 0.105 0.000 0.995 52 V HN 0.601 nan 8.190 nan 0.000 0.429 53 M N 4.375 124.055 119.600 0.134 0.000 2.157 53 M HA 0.590 5.069 4.480 -0.001 0.000 0.354 53 M C -0.305 176.034 176.300 0.064 0.000 1.170 53 M CA 0.469 55.833 55.300 0.107 0.000 1.060 53 M CB 1.312 33.965 32.600 0.088 0.000 1.615 53 M HN 0.839 nan 8.290 nan 0.000 0.460 54 T N 2.770 117.344 114.554 0.034 0.000 2.654 54 T HA 0.811 5.161 4.350 -0.001 0.000 0.289 54 T C -1.478 173.153 174.700 -0.115 0.000 1.062 54 T CA -0.450 61.631 62.100 -0.031 0.000 1.041 54 T CB 1.392 70.242 68.868 -0.031 0.000 1.417 54 T HN 0.805 nan 8.240 nan 0.000 0.510 55 A N 0.501 123.190 122.820 -0.218 0.000 2.310 55 A HA 0.724 5.043 4.320 -0.001 0.000 0.299 55 A C 1.512 178.814 177.584 -0.470 0.000 1.147 55 A CA 0.239 52.056 52.037 -0.368 0.000 0.818 55 A CB 0.284 18.971 19.000 -0.522 0.000 1.096 55 A HN 1.186 nan 8.150 nan 0.000 0.495 56 A N 1.267 123.708 122.820 -0.633 0.000 1.908 56 A HA -0.207 4.113 4.320 -0.001 0.000 0.218 56 A C 1.825 178.982 177.584 -0.712 0.000 1.181 56 A CA 1.960 53.510 52.037 -0.812 0.000 0.627 56 A CB -1.122 16.994 19.000 -1.473 0.000 0.818 56 A HN 1.121 nan 8.150 nan 0.000 0.445 57 H N -1.834 116.821 119.070 -0.692 0.000 2.521 57 H HA -0.072 4.484 4.556 -0.001 0.000 0.286 57 H C 1.781 177.080 175.328 -0.049 0.000 1.034 57 H CA 1.342 57.302 56.048 -0.145 0.000 1.278 57 H CB -0.729 29.080 29.762 0.079 0.000 1.386 57 H HN 0.428 nan 8.280 nan 0.000 0.567 58 c N 1.470 119.808 118.600 -0.437 0.000 2.448 58 c HA 0.009 4.578 4.570 -0.001 0.000 0.280 58 c C 2.316 176.355 174.090 -0.085 0.000 1.398 58 c CA 0.761 56.950 56.329 -0.234 0.000 1.774 58 c CB -0.576 41.774 42.510 -0.268 0.000 1.888 58 c HN 0.681 nan 8.230 nan 0.000 0.519 59 V N -3.340 116.526 119.914 -0.079 0.000 3.085 59 V HA 0.291 4.411 4.120 -0.001 0.000 0.345 59 V C 0.837 176.953 176.094 0.037 0.000 1.397 59 V CA 0.351 62.642 62.300 -0.015 0.000 1.165 59 V CB -0.522 31.294 31.823 -0.011 0.000 1.153 59 V HN 0.163 nan 8.190 nan 0.000 0.495 60 D N 2.286 122.735 120.400 0.081 0.000 2.117 60 D HA 0.031 4.671 4.640 -0.001 0.000 0.198 60 D C 1.606 177.954 176.300 0.080 0.000 0.982 60 D CA 1.730 55.817 54.000 0.145 0.000 0.828 60 D CB 0.092 41.029 40.800 0.228 0.000 0.967 60 D HN 0.719 nan 8.370 nan 0.000 0.464 61 R N 1.698 122.217 120.500 0.033 0.000 2.594 61 R HA 0.095 4.434 4.340 -0.001 0.000 0.272 61 R C 0.515 176.812 176.300 -0.006 0.000 1.074 61 R CA -0.068 56.026 56.100 -0.009 0.000 1.105 61 R CB -0.420 29.834 30.300 -0.078 0.000 1.008 61 R HN 0.024 nan 8.270 nan 0.000 0.472 62 E N 2.579 122.775 120.200 -0.006 0.000 2.346 62 E HA 0.130 4.480 4.350 -0.001 0.000 0.317 62 E C -0.355 176.242 176.600 -0.004 0.000 1.404 62 E CA 0.098 56.501 56.400 0.005 0.000 1.534 62 E CB -0.663 29.041 29.700 0.006 0.000 1.309 62 E HN 0.485 nan 8.360 nan 0.000 0.499 63 L N -0.249 120.971 121.223 -0.005 0.000 2.365 63 L HA 0.406 4.745 4.340 -0.001 0.000 0.267 63 L C 0.948 177.857 176.870 0.065 0.000 1.033 63 L CA -0.825 54.021 54.840 0.010 0.000 0.802 63 L CB 1.108 43.145 42.059 -0.036 0.000 1.267 63 L HN -0.062 nan 8.230 nan 0.000 0.457 64 T N 0.238 114.848 114.554 0.093 0.000 2.824 64 T HA 0.654 5.003 4.350 -0.001 0.000 0.277 64 T C -0.400 174.467 174.700 0.279 0.000 0.975 64 T CA -0.534 61.651 62.100 0.142 0.000 0.966 64 T CB 1.137 70.058 68.868 0.090 0.000 1.054 64 T HN 0.729 nan 8.240 nan 0.000 0.533 65 R N -1.590 118.982 120.500 0.120 0.000 2.753 65 R HA 0.616 4.955 4.340 -0.001 0.000 0.272 65 R C -2.400 173.831 176.300 -0.115 0.000 1.034 65 R CA -0.911 55.101 56.100 -0.147 0.000 0.869 65 R CB 0.516 30.436 30.300 -0.633 0.000 1.264 65 R HN 0.376 nan 8.270 nan 0.000 0.481 66 V N 1.744 121.587 119.914 -0.119 0.000 2.513 66 V HA 0.537 4.657 4.120 -0.001 0.000 0.299 66 V C -0.602 175.411 176.094 -0.136 0.000 1.035 66 V CA -0.686 61.562 62.300 -0.088 0.000 0.889 66 V CB 1.951 33.742 31.823 -0.052 0.000 0.988 66 V HN 0.539 nan 8.190 nan 0.000 0.440 67 V N 5.656 125.483 119.914 -0.144 0.000 2.409 67 V HA 0.547 4.667 4.120 -0.001 0.000 0.291 67 V C -0.130 175.873 176.094 -0.151 0.000 1.020 67 V CA -0.614 61.531 62.300 -0.258 0.000 0.848 67 V CB 1.742 33.372 31.823 -0.321 0.000 0.990 67 V HN 0.730 nan 8.190 nan 0.000 0.430 68 V N 1.569 121.385 119.914 -0.163 0.000 2.850 68 V HA 0.999 5.119 4.120 -0.001 0.000 0.315 68 V C 0.950 177.011 176.094 -0.054 0.000 1.064 68 V CA 0.072 62.349 62.300 -0.040 0.000 0.979 68 V CB 1.162 32.978 31.823 -0.011 0.000 1.039 68 V HN 1.590 nan 8.190 nan 0.000 0.452 69 G N 1.128 109.966 108.800 0.062 0.000 2.198 69 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.260 69 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.260 69 G C -0.086 174.837 174.900 0.038 0.000 1.025 69 G CA 0.620 45.763 45.100 0.072 0.000 0.769 69 G HN 1.354 nan 8.290 nan 0.000 0.507 70 E N -1.027 119.247 120.200 0.123 0.000 2.266 70 E HA 0.678 5.027 4.350 -0.001 0.000 0.277 70 E C 0.730 177.598 176.600 0.446 0.000 1.018 70 E CA -0.728 55.767 56.400 0.160 0.000 0.840 70 E CB 0.936 30.627 29.700 -0.015 0.000 1.082 70 E HN 0.400 nan 8.360 nan 0.000 0.395 71 H N 2.492 121.731 119.070 0.281 0.000 2.176 71 H HA 0.341 4.897 4.556 -0.001 0.000 0.228 71 H C -0.573 175.012 175.328 0.428 0.000 0.879 71 H CA 0.027 56.286 56.048 0.353 0.000 1.027 71 H CB 0.543 30.401 29.762 0.161 0.000 1.356 71 H HN 0.374 nan 8.280 nan 0.000 0.425 72 N N 1.225 120.033 118.700 0.180 0.000 2.443 72 N HA 0.119 4.859 4.740 -0.001 0.000 0.269 72 N C 0.408 175.917 175.510 -0.002 0.000 0.985 72 N CA -0.134 52.972 53.050 0.092 0.000 0.921 72 N CB 1.289 39.841 38.487 0.109 0.000 1.195 72 N HN 0.380 nan 8.380 nan 0.000 0.492 73 L N 2.812 123.966 121.223 -0.115 0.000 2.362 73 L HA -0.040 4.300 4.340 -0.001 0.000 0.219 73 L C 0.605 177.423 176.870 -0.086 0.000 1.134 73 L CA 0.923 55.630 54.840 -0.222 0.000 0.807 73 L CB -0.095 41.750 42.059 -0.358 0.000 0.927 73 L HN 0.480 nan 8.230 nan 0.000 0.447 74 N N -1.308 117.372 118.700 -0.033 0.000 2.205 74 N HA 0.103 4.843 4.740 -0.001 0.000 0.201 74 N C -0.396 175.120 175.510 0.010 0.000 1.128 74 N CA 0.029 53.075 53.050 -0.008 0.000 0.867 74 N CB 0.650 39.138 38.487 0.002 0.000 0.996 74 N HN 0.284 nan 8.380 nan 0.000 0.503 75 Q N -0.266 119.546 119.800 0.019 0.000 2.416 75 Q HA 0.231 4.571 4.340 -0.001 0.000 0.281 75 Q C -1.244 174.777 176.000 0.034 0.000 1.067 75 Q CA -0.738 55.083 55.803 0.029 0.000 0.809 75 Q CB 2.144 30.907 28.738 0.041 0.000 1.418 75 Q HN 0.154 nan 8.270 nan 0.000 0.411 76 N N 1.051 119.769 118.700 0.030 0.000 2.452 76 N HA 0.008 4.748 4.740 -0.001 0.000 0.266 76 N C -0.345 175.175 175.510 0.018 0.000 1.209 76 N CA 0.248 53.316 53.050 0.030 0.000 0.929 76 N CB 0.517 39.017 38.487 0.022 0.000 1.063 76 N HN 0.535 nan 8.380 nan 0.000 0.472 77 N N 2.149 120.853 118.700 0.007 0.000 2.325 77 N HA 0.137 4.876 4.740 -0.001 0.000 0.182 77 N C 0.947 176.406 175.510 -0.086 0.000 1.088 77 N CA 0.505 53.540 53.050 -0.024 0.000 0.879 77 N CB 0.514 38.993 38.487 -0.014 0.000 0.983 77 N HN 0.781 nan 8.380 nan 0.000 0.471 78 G N 0.238 108.998 108.800 -0.066 0.000 2.148 78 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.254 78 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.254 78 G C 0.802 175.620 174.900 -0.136 0.000 0.981 78 G CA 1.149 46.203 45.100 -0.077 0.000 0.670 78 G HN 0.476 nan 8.290 nan 0.000 0.528 79 T N -3.033 111.409 114.554 -0.187 0.000 3.041 79 T HA 0.431 4.780 4.350 -0.001 0.000 0.276 79 T C 0.424 175.025 174.700 -0.166 0.000 0.948 79 T CA 0.532 62.479 62.100 -0.255 0.000 0.885 79 T CB 0.838 69.349 68.868 -0.594 0.000 1.175 79 T HN 0.322 nan 8.240 nan 0.000 0.529 80 E N 2.080 122.180 120.200 -0.166 0.000 2.383 80 E HA 0.458 4.808 4.350 -0.001 0.000 0.264 80 E C -0.312 176.090 176.600 -0.331 0.000 1.050 80 E CA 0.129 56.349 56.400 -0.299 0.000 0.896 80 E CB 0.509 29.935 29.700 -0.457 0.000 0.982 80 E HN 0.479 nan 8.360 nan 0.000 0.424 81 Q N 1.443 120.997 119.800 -0.411 0.000 2.356 81 Q HA 0.443 4.783 4.340 -0.001 0.000 0.270 81 Q C -1.312 174.399 176.000 -0.481 0.000 1.058 81 Q CA -0.724 54.903 55.803 -0.292 0.000 0.802 81 Q CB 1.675 30.340 28.738 -0.121 0.000 1.303 81 Q HN 0.492 nan 8.270 nan 0.000 0.444 82 Y N 0.446 120.679 120.300 -0.112 0.000 2.341 82 Y HA 0.637 5.187 4.550 -0.001 0.000 0.338 82 Y C -0.455 175.348 175.900 -0.161 0.000 0.965 82 Y CA -0.924 57.069 58.100 -0.178 0.000 1.108 82 Y CB 1.933 40.252 38.460 -0.234 0.000 1.180 82 Y HN 0.361 nan 8.280 nan 0.000 0.458 83 V N 2.765 122.650 119.914 -0.049 0.000 2.808 83 V HA 0.813 4.932 4.120 -0.001 0.000 0.308 83 V C -0.088 175.955 176.094 -0.085 0.000 1.099 83 V CA -0.538 61.726 62.300 -0.060 0.000 0.920 83 V CB 1.808 33.595 31.823 -0.060 0.000 1.014 83 V HN 0.895 nan 8.190 nan 0.000 0.425 84 G N 3.973 112.736 108.800 -0.062 0.000 2.569 84 G HA2 0.466 4.425 3.960 -0.001 0.000 0.249 84 G HA3 0.466 4.425 3.960 -0.001 0.000 0.249 84 G C -0.516 174.358 174.900 -0.044 0.000 1.216 84 G CA -0.321 44.757 45.100 -0.038 0.000 0.845 84 G HN 0.935 nan 8.290 nan 0.000 0.568 85 V N 1.249 121.153 119.914 -0.017 0.000 2.385 85 V HA 0.151 4.271 4.120 -0.001 0.000 0.269 85 V C 1.152 177.223 176.094 -0.038 0.000 1.043 85 V CA -0.095 62.184 62.300 -0.035 0.000 0.906 85 V CB 1.101 32.924 31.823 -0.000 0.000 0.995 85 V HN 1.003 nan 8.190 nan 0.000 0.467 86 Q N 4.358 124.104 119.800 -0.090 0.000 2.250 86 Q HA 0.148 4.488 4.340 -0.001 0.000 0.200 86 Q C 0.759 176.715 176.000 -0.074 0.000 0.941 86 Q CA 0.904 56.656 55.803 -0.084 0.000 0.872 86 Q CB 0.499 29.162 28.738 -0.126 0.000 0.965 86 Q HN 0.677 nan 8.270 nan 0.000 0.480 87 K N 0.197 120.537 120.400 -0.099 0.000 2.542 87 K HA 0.429 4.748 4.320 -0.001 0.000 0.259 87 K C -1.779 174.819 176.600 -0.003 0.000 0.932 87 K CA -0.516 55.743 56.287 -0.046 0.000 0.820 87 K CB 1.594 34.058 32.500 -0.059 0.000 1.345 87 K HN 0.064 nan 8.250 nan 0.000 0.432 88 I N 3.816 124.418 120.570 0.053 0.000 2.389 88 I HA 0.301 4.471 4.170 -0.001 0.000 0.288 88 I C -0.826 175.372 176.117 0.136 0.000 0.999 88 I CA -1.151 60.205 61.300 0.093 0.000 1.129 88 I CB 2.017 40.061 38.000 0.073 0.000 1.288 88 I HN 0.219 nan 8.210 nan 0.000 0.444 89 V N 7.426 127.459 119.914 0.198 0.000 2.304 89 V HA 0.299 4.418 4.120 -0.001 0.000 0.278 89 V C 0.181 176.456 176.094 0.302 0.000 1.018 89 V CA -0.628 61.806 62.300 0.223 0.000 0.814 89 V CB 1.502 33.443 31.823 0.197 0.000 1.021 89 V HN 0.394 nan 8.190 nan 0.000 0.440 90 V N 3.677 123.738 119.914 0.246 0.000 2.785 90 V HA 0.264 4.383 4.120 -0.001 0.000 0.300 90 V C 0.652 176.909 176.094 0.272 0.000 1.062 90 V CA -0.706 61.727 62.300 0.220 0.000 1.029 90 V CB 1.275 33.192 31.823 0.156 0.000 1.024 90 V HN 0.808 nan 8.190 nan 0.000 0.477 91 H N 6.279 125.340 119.070 -0.014 0.000 3.070 91 H HA 0.039 4.594 4.556 -0.001 0.000 0.313 91 H C -1.711 173.619 175.328 0.003 0.000 0.997 91 H CA -1.186 54.698 56.048 -0.273 0.000 1.438 91 H CB 1.599 31.000 29.762 -0.600 0.000 1.455 91 H HN 0.362 nan 8.280 nan 0.000 0.575 92 P HA -0.120 nan 4.420 nan 0.000 0.225 92 P C 0.698 178.063 177.300 0.109 0.000 1.148 92 P CA 1.329 64.397 63.100 -0.054 0.000 0.779 92 P CB -0.114 31.452 31.700 -0.223 0.000 0.780 93 Y N -2.863 117.522 120.300 0.141 0.000 2.466 93 Y HA 0.052 4.601 4.550 -0.001 0.000 0.272 93 Y C 1.328 177.165 175.900 -0.106 0.000 1.169 93 Y CA -1.061 56.896 58.100 -0.238 0.000 1.285 93 Y CB 0.176 38.016 38.460 -1.034 0.000 1.078 93 Y HN 0.008 nan 8.280 nan 0.000 0.523 94 W N 3.020 124.399 121.300 0.132 0.000 2.193 94 W HA -0.016 4.643 4.660 -0.001 0.000 0.338 94 W C -0.820 175.752 176.519 0.089 0.000 1.310 94 W CA 0.333 57.760 57.345 0.137 0.000 1.243 94 W CB 0.626 30.159 29.460 0.121 0.000 1.165 94 W HN 0.067 nan 8.180 nan 0.000 0.566 95 N N 3.560 121.705 118.700 -0.925 0.000 2.519 95 N HA 0.126 4.866 4.740 -0.001 0.000 0.286 95 N C 0.389 175.087 175.510 -1.354 0.000 1.079 95 N CA -0.308 52.235 53.050 -0.844 0.000 0.878 95 N CB 1.419 39.652 38.487 -0.423 0.000 1.375 95 N HN 0.342 nan 8.380 nan 0.000 0.514 96 T N 0.958 114.889 114.554 -1.038 0.000 2.822 96 T HA -0.111 4.239 4.350 -0.001 0.000 0.270 96 T C 0.452 174.938 174.700 -0.356 0.000 1.064 96 T CA 1.251 63.019 62.100 -0.553 0.000 1.131 96 T CB -0.004 68.820 68.868 -0.075 0.000 0.858 96 T HN 0.488 nan 8.240 nan 0.000 0.483 97 D N 0.490 120.694 120.400 -0.326 0.000 2.363 97 D HA 0.124 4.764 4.640 -0.001 0.000 0.220 97 D C 0.744 176.907 176.300 -0.229 0.000 0.994 97 D CA 0.552 54.426 54.000 -0.211 0.000 0.890 97 D CB 0.141 40.842 40.800 -0.164 0.000 0.906 97 D HN 0.386 nan 8.370 nan 0.000 0.530 98 D N -2.271 117.930 120.400 -0.332 0.000 3.158 98 D HA 0.542 5.181 4.640 -0.001 0.000 0.314 98 D C 0.077 176.206 176.300 -0.286 0.000 1.308 98 D CA 0.377 54.217 54.000 -0.268 0.000 1.001 98 D CB 0.865 41.534 40.800 -0.218 0.000 1.389 98 D HN -0.156 nan 8.370 nan 0.000 0.595 99 A N -1.393 121.400 122.820 -0.045 0.000 3.624 99 A HA 0.287 4.607 4.320 -0.001 0.000 0.225 99 A C 1.502 179.080 177.584 -0.010 0.000 0.899 99 A CA 1.371 53.408 52.037 0.000 0.000 1.848 99 A CB -2.262 16.754 19.000 0.026 0.000 0.804 99 A HN 2.000 nan 8.150 nan 0.000 0.720 100 G N -2.496 106.337 108.800 0.055 0.000 2.512 100 G HA2 0.229 4.189 3.960 -0.001 0.000 0.210 100 G HA3 0.229 4.189 3.960 -0.001 0.000 0.210 100 G C 0.394 175.381 174.900 0.146 0.000 1.295 100 G CA 0.587 45.675 45.100 -0.020 0.000 0.934 100 G HN 1.924 nan 8.290 nan 0.000 0.554 101 Y N -1.408 118.962 120.300 0.116 0.000 4.177 101 Y HA -0.172 4.377 4.550 -0.001 0.000 0.227 101 Y C 0.845 176.707 175.900 -0.063 0.000 1.154 101 Y CA 1.040 59.096 58.100 -0.072 0.000 1.887 101 Y CB -1.491 36.972 38.460 0.006 0.000 1.594 101 Y HN 0.724 nan 8.280 nan 0.000 0.668 102 D N 1.837 122.215 120.400 -0.036 0.000 2.558 102 D HA 0.464 5.103 4.640 -0.001 0.000 0.221 102 D C -0.170 175.875 176.300 -0.425 0.000 1.143 102 D CA 0.345 54.138 54.000 -0.345 0.000 1.010 102 D CB -0.253 40.476 40.800 -0.118 0.000 1.068 102 D HN 0.461 nan 8.370 nan 0.000 0.511 103 I N 0.725 121.013 120.570 -0.470 0.000 2.841 103 I HA 0.669 4.838 4.170 -0.001 0.000 0.298 103 I C -1.927 174.070 176.117 -0.200 0.000 1.304 103 I CA -0.576 60.506 61.300 -0.363 0.000 1.019 103 I CB 1.770 39.451 38.000 -0.532 0.000 1.282 103 I HN 0.228 nan 8.210 nan 0.000 0.432 104 A N 6.990 129.807 122.820 -0.005 0.000 2.594 104 A HA 0.796 5.115 4.320 -0.001 0.000 0.295 104 A C -2.149 175.577 177.584 0.236 0.000 1.071 104 A CA -0.555 51.587 52.037 0.174 0.000 0.685 104 A CB 1.737 20.754 19.000 0.028 0.000 1.285 104 A HN 0.614 nan 8.150 nan 0.000 0.405 105 L N 1.462 122.865 121.223 0.300 0.000 2.346 105 L HA 0.587 4.927 4.340 -0.001 0.000 0.276 105 L C -1.010 176.074 176.870 0.355 0.000 1.006 105 L CA -0.566 54.450 54.840 0.294 0.000 0.817 105 L CB 1.690 43.844 42.059 0.158 0.000 1.272 105 L HN 0.605 nan 8.230 nan 0.000 0.421 106 L N 3.488 124.900 121.223 0.315 0.000 2.305 106 L HA 0.543 4.883 4.340 -0.001 0.000 0.284 106 L C -0.078 176.728 176.870 -0.106 0.000 1.013 106 L CA -0.523 54.390 54.840 0.121 0.000 0.819 106 L CB 1.753 43.844 42.059 0.054 0.000 1.227 106 L HN 0.566 nan 8.230 nan 0.000 0.417 107 R N 3.688 123.874 120.500 -0.524 0.000 2.234 107 R HA 0.510 4.850 4.340 -0.001 0.000 0.324 107 R C -0.721 175.263 176.300 -0.527 0.000 1.054 107 R CA -0.512 54.914 56.100 -1.124 0.000 0.912 107 R CB 0.682 30.168 30.300 -1.357 0.000 1.030 107 R HN 0.596 nan 8.270 nan 0.000 0.455 108 L N 3.656 124.616 121.223 -0.439 0.000 2.418 108 L HA 0.233 4.573 4.340 -0.001 0.000 0.265 108 L C 1.483 178.229 176.870 -0.207 0.000 1.143 108 L CA -0.285 54.413 54.840 -0.236 0.000 0.809 108 L CB 1.244 43.203 42.059 -0.167 0.000 1.124 108 L HN 0.823 nan 8.230 nan 0.000 0.456 109 A N 1.881 124.621 122.820 -0.132 0.000 2.015 109 A HA -0.044 4.275 4.320 -0.001 0.000 0.219 109 A C 0.728 178.260 177.584 -0.086 0.000 1.163 109 A CA 1.148 53.125 52.037 -0.101 0.000 0.646 109 A CB -0.081 18.882 19.000 -0.061 0.000 0.806 109 A HN 0.776 nan 8.150 nan 0.000 0.448 110 Q N -1.411 118.341 119.800 -0.081 0.000 2.451 110 Q HA 0.564 4.903 4.340 -0.001 0.000 0.281 110 Q C -0.860 175.101 176.000 -0.065 0.000 1.099 110 Q CA -0.339 55.428 55.803 -0.061 0.000 0.806 110 Q CB 2.017 30.731 28.738 -0.039 0.000 1.419 110 Q HN 0.154 nan 8.270 nan 0.000 0.427 111 S N 0.558 116.231 115.700 -0.046 0.000 2.523 111 S HA 0.427 4.897 4.470 -0.001 0.000 0.275 111 S C -0.063 174.526 174.600 -0.018 0.000 1.281 111 S CA -0.746 57.436 58.200 -0.031 0.000 1.050 111 S CB 0.386 63.579 63.200 -0.012 0.000 0.937 111 S HN 0.450 nan 8.310 nan 0.000 0.492 112 V N 2.111 122.018 119.914 -0.012 0.000 3.083 112 V HA 0.555 4.675 4.120 -0.001 0.000 0.306 112 V C 0.306 176.404 176.094 0.007 0.000 1.077 112 V CA -0.571 61.725 62.300 -0.007 0.000 1.073 112 V CB 0.793 32.612 31.823 -0.007 0.000 1.081 112 V HN 0.684 nan 8.190 nan 0.000 0.474 113 T N 4.905 119.464 114.554 0.009 0.000 2.771 113 T HA 0.540 4.890 4.350 -0.001 0.000 0.291 113 T C -0.321 174.394 174.700 0.026 0.000 0.954 113 T CA -0.219 61.891 62.100 0.016 0.000 1.045 113 T CB 0.736 69.613 68.868 0.016 0.000 0.917 113 T HN 0.495 nan 8.240 nan 0.000 0.484 114 L N 4.981 126.219 121.223 0.026 0.000 2.371 114 L HA 0.513 4.852 4.340 -0.001 0.000 0.272 114 L C 0.605 177.490 176.870 0.025 0.000 1.124 114 L CA 0.083 54.940 54.840 0.029 0.000 0.816 114 L CB 0.316 42.389 42.059 0.023 0.000 1.129 114 L HN 0.899 nan 8.230 nan 0.000 0.448 115 N N -1.624 117.090 118.700 0.024 0.000 3.449 115 N HA 0.145 4.885 4.740 -0.001 0.000 0.312 115 N C 0.220 175.687 175.510 -0.072 0.000 1.557 115 N CA -0.061 52.990 53.050 0.001 0.000 0.864 115 N CB 0.096 38.618 38.487 0.058 0.000 1.799 115 N HN 0.204 nan 8.380 nan 0.000 0.554 116 S N -1.882 113.694 115.700 -0.207 0.000 2.507 116 S HA -0.065 4.405 4.470 -0.001 0.000 0.235 116 S C 0.506 174.800 174.600 -0.509 0.000 0.988 116 S CA 0.631 58.593 58.200 -0.398 0.000 0.944 116 S CB -0.831 62.050 63.200 -0.532 0.000 0.762 116 S HN 0.550 nan 8.310 nan 0.000 0.526 117 Y N 0.568 120.859 120.300 -0.016 0.000 2.449 117 Y HA 0.498 5.047 4.550 -0.001 0.000 0.254 117 Y C 0.177 176.091 175.900 0.023 0.000 1.140 117 Y CA -0.502 57.597 58.100 -0.001 0.000 1.272 117 Y CB 0.819 39.279 38.460 0.002 0.000 1.114 117 Y HN 0.117 nan 8.280 nan 0.000 0.525 118 V N 1.698 121.682 119.914 0.117 0.000 2.509 118 V HA 0.373 4.492 4.120 -0.001 0.000 0.289 118 V C -0.759 175.370 176.094 0.059 0.000 1.026 118 V CA -0.753 61.604 62.300 0.096 0.000 0.872 118 V CB 1.275 33.149 31.823 0.084 0.000 1.017 118 V HN 0.000 nan 8.190 nan 0.000 0.436 119 Q N 3.066 122.906 119.800 0.067 0.000 2.501 119 Q HA 0.635 4.974 4.340 -0.001 0.000 0.288 119 Q C -1.010 175.037 176.000 0.078 0.000 1.051 119 Q CA -0.790 55.046 55.803 0.055 0.000 0.788 119 Q CB 3.318 32.077 28.738 0.035 0.000 1.469 119 Q HN 0.606 nan 8.270 nan 0.000 0.416 120 L N 0.577 121.843 121.223 0.072 0.000 2.397 120 L HA 0.451 4.790 4.340 -0.001 0.000 0.271 120 L C 1.026 177.956 176.870 0.101 0.000 1.148 120 L CA -0.550 54.340 54.840 0.085 0.000 0.825 120 L CB 0.373 42.475 42.059 0.071 0.000 1.117 120 L HN 0.640 nan 8.230 nan 0.000 0.456 121 G N 1.959 110.828 108.800 0.116 0.000 2.406 121 G HA2 0.386 4.345 3.960 -0.001 0.000 0.251 121 G HA3 0.386 4.345 3.960 -0.001 0.000 0.251 121 G C -0.265 174.701 174.900 0.109 0.000 1.271 121 G CA -0.420 44.763 45.100 0.138 0.000 0.859 121 G HN 0.334 nan 8.290 nan 0.000 0.540 122 V N 3.596 123.586 119.914 0.128 0.000 2.488 122 V HA 0.242 4.362 4.120 -0.001 0.000 0.277 122 V C 0.573 176.710 176.094 0.072 0.000 1.046 122 V CA -0.250 62.107 62.300 0.095 0.000 0.986 122 V CB 0.845 32.737 31.823 0.115 0.000 0.989 122 V HN 0.467 nan 8.190 nan 0.000 0.475 123 L N 6.982 128.221 121.223 0.027 0.000 2.334 123 L HA 0.545 4.884 4.340 -0.001 0.000 0.275 123 L C -2.037 174.793 176.870 -0.067 0.000 1.036 123 L CA -1.828 52.997 54.840 -0.025 0.000 0.807 123 L CB 1.718 43.768 42.059 -0.015 0.000 1.231 123 L HN 0.443 nan 8.230 nan 0.000 0.438 124 P HA 0.221 nan 4.420 nan 0.000 0.272 124 P C -0.307 176.934 177.300 -0.100 0.000 1.240 124 P CA -0.446 62.532 63.100 -0.202 0.000 0.791 124 P CB 0.377 31.759 31.700 -0.529 0.000 0.978 125 R N 0.900 121.369 120.500 -0.051 0.000 2.694 125 R HA 0.497 4.836 4.340 -0.001 0.000 0.268 125 R C 0.827 177.107 176.300 -0.033 0.000 1.061 125 R CA 0.113 56.196 56.100 -0.029 0.000 1.133 125 R CB -1.066 29.228 30.300 -0.010 0.000 1.020 125 R HN 0.766 nan 8.270 nan 0.000 0.475 126 A N 0.279 123.086 122.820 -0.021 0.000 2.567 126 A HA 0.446 4.765 4.320 -0.001 0.000 0.240 126 A C 1.866 179.436 177.584 -0.024 0.000 1.053 126 A CA 1.114 53.139 52.037 -0.021 0.000 0.755 126 A CB -0.622 18.370 19.000 -0.013 0.000 0.978 126 A HN 2.602 nan 8.150 nan 0.000 0.507 127 G N 1.972 110.753 108.800 -0.033 0.000 2.199 127 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.254 127 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.254 127 G C 0.518 175.409 174.900 -0.015 0.000 0.982 127 G CA 0.537 45.618 45.100 -0.033 0.000 0.632 127 G HN 1.289 nan 8.290 nan 0.000 0.529 128 T N 2.438 116.990 114.554 -0.003 0.000 2.902 128 T HA 0.453 4.803 4.350 -0.001 0.000 0.301 128 T C 0.431 175.166 174.700 0.059 0.000 1.012 128 T CA 0.457 62.577 62.100 0.034 0.000 1.151 128 T CB 0.972 69.877 68.868 0.062 0.000 0.946 128 T HN 0.259 nan 8.240 nan 0.000 0.542 129 I N 3.843 124.444 120.570 0.051 0.000 2.509 129 I HA 0.377 4.546 4.170 -0.001 0.000 0.293 129 I C 0.160 176.299 176.117 0.036 0.000 1.020 129 I CA -0.914 60.413 61.300 0.044 0.000 1.088 129 I CB 1.614 39.621 38.000 0.012 0.000 1.267 129 I HN 0.499 nan 8.210 nan 0.000 0.430 130 L N 4.256 125.487 121.223 0.015 0.000 2.371 130 L HA 0.505 4.844 4.340 -0.001 0.000 0.272 130 L C 0.916 177.764 176.870 -0.036 0.000 1.124 130 L CA -0.483 54.331 54.840 -0.045 0.000 0.816 130 L CB 1.127 43.111 42.059 -0.126 0.000 1.129 130 L HN 0.718 nan 8.230 nan 0.000 0.448 131 A N 2.550 125.346 122.820 -0.039 0.000 2.466 131 A HA 0.045 4.364 4.320 -0.001 0.000 0.238 131 A C 0.187 177.747 177.584 -0.040 0.000 1.074 131 A CA -0.255 51.764 52.037 -0.030 0.000 0.774 131 A CB -0.095 18.889 19.000 -0.027 0.000 1.015 131 A HN 0.813 nan 8.150 nan 0.000 0.498 132 N N 0.599 119.280 118.700 -0.032 0.000 2.353 132 N HA -0.064 4.676 4.740 -0.001 0.000 0.248 132 N C 0.535 176.019 175.510 -0.043 0.000 1.240 132 N CA 1.518 54.544 53.050 -0.040 0.000 0.862 132 N CB -0.055 38.409 38.487 -0.038 0.000 1.086 132 N HN 0.775 nan 8.380 nan 0.000 0.453 133 N N 0.198 118.866 118.700 -0.054 0.000 2.741 133 N HA -0.215 4.524 4.740 -0.001 0.000 0.250 133 N C -1.365 174.106 175.510 -0.065 0.000 1.115 133 N CA 0.949 53.967 53.050 -0.054 0.000 0.724 133 N CB -1.234 37.239 38.487 -0.023 0.000 1.090 133 N HN 0.437 nan 8.380 nan 0.000 0.558 134 S N 1.046 116.691 115.700 -0.092 0.000 2.565 134 S HA 0.312 4.782 4.470 -0.001 0.000 0.276 134 S C -2.247 172.274 174.600 -0.132 0.000 1.326 134 S CA -0.711 57.429 58.200 -0.100 0.000 1.045 134 S CB 1.098 64.219 63.200 -0.131 0.000 0.918 134 S HN 0.187 nan 8.310 nan 0.000 0.505 135 P HA 0.294 nan 4.420 nan 0.000 0.276 135 P C -0.978 176.287 177.300 -0.058 0.000 1.253 135 P CA -0.169 62.915 63.100 -0.027 0.000 0.766 135 P CB 0.003 31.818 31.700 0.192 0.000 0.845 136 c N 3.799 122.247 118.600 -0.254 0.000 3.090 136 c HA 0.552 5.121 4.570 -0.001 0.000 0.305 136 c C -0.803 173.118 174.090 -0.281 0.000 1.292 136 c CA -0.456 55.797 56.329 -0.127 0.000 1.482 136 c CB 1.503 43.870 42.510 -0.238 0.000 1.897 136 c HN 0.510 nan 8.230 nan 0.000 0.469 137 Y N 0.906 121.217 120.300 0.018 0.000 2.409 137 Y HA 0.644 5.194 4.550 -0.001 0.000 0.343 137 Y C 0.156 175.941 175.900 -0.193 0.000 0.973 137 Y CA -0.485 57.574 58.100 -0.069 0.000 1.064 137 Y CB 1.308 39.683 38.460 -0.141 0.000 1.207 137 Y HN 0.642 nan 8.280 nan 0.000 0.452 138 I N 3.352 123.916 120.570 -0.009 0.000 2.499 138 I HA 0.511 4.681 4.170 -0.001 0.000 0.296 138 I C -0.419 175.629 176.117 -0.115 0.000 0.992 138 I CA -0.110 61.166 61.300 -0.040 0.000 1.297 138 I CB 1.010 39.077 38.000 0.111 0.000 1.410 138 I HN 0.792 nan 8.210 nan 0.000 0.507 139 T N 2.615 117.059 114.554 -0.183 0.000 2.906 139 T HA 0.923 5.272 4.350 -0.001 0.000 0.295 139 T C -0.401 174.181 174.700 -0.196 0.000 1.061 139 T CA -0.482 61.456 62.100 -0.271 0.000 1.000 139 T CB 1.869 70.448 68.868 -0.482 0.000 1.103 139 T HN 1.079 nan 8.240 nan 0.000 0.486 140 G N -0.239 108.384 108.800 -0.295 0.000 2.313 140 G HA2 0.355 4.315 3.960 -0.001 0.000 0.296 140 G HA3 0.355 4.315 3.960 -0.001 0.000 0.296 140 G C -1.242 173.456 174.900 -0.337 0.000 1.356 140 G CA -0.846 44.100 45.100 -0.257 0.000 0.833 140 G HN 0.677 nan 8.290 nan 0.000 0.552 141 W N 1.173 122.426 121.300 -0.079 0.000 3.102 141 W HA 0.379 5.039 4.660 -0.000 0.000 0.401 141 W C 1.204 177.647 176.519 -0.127 0.000 1.070 141 W CA -0.140 57.084 57.345 -0.202 0.000 1.921 141 W CB 0.725 29.876 29.460 -0.515 0.000 1.118 141 W HN 0.835 nan 8.180 nan 0.000 0.647 142 G N 1.119 110.022 108.800 0.171 0.000 2.712 142 G HA2 0.220 4.179 3.960 -0.001 0.000 0.258 142 G HA3 0.220 4.179 3.960 -0.001 0.000 0.258 142 G C 0.197 175.167 174.900 0.116 0.000 1.241 142 G CA -0.619 44.584 45.100 0.172 0.000 0.923 142 G HN -0.039 nan 8.290 nan 0.000 0.548 143 L N -0.232 121.058 121.223 0.113 0.000 2.543 143 L HA 0.025 4.365 4.340 -0.001 0.000 0.285 143 L C 2.036 178.947 176.870 0.068 0.000 1.236 143 L CA 0.559 55.451 54.840 0.087 0.000 0.871 143 L CB 0.450 42.559 42.059 0.082 0.000 1.121 143 L HN 0.797 nan 8.230 nan 0.000 0.501 144 T N -0.823 113.765 114.554 0.058 0.000 3.081 144 T HA 0.200 4.550 4.350 -0.001 0.000 0.250 144 T C 0.816 175.543 174.700 0.045 0.000 1.100 144 T CA 0.007 62.136 62.100 0.048 0.000 1.038 144 T CB 0.309 69.203 68.868 0.043 0.000 0.962 144 T HN 0.595 nan 8.240 nan 0.000 0.516 148 N N 0.380 119.107 118.700 0.045 0.000 2.741 148 N HA -0.156 4.584 4.740 -0.001 0.000 0.250 148 N C 0.572 176.107 175.510 0.043 0.000 1.115 148 N CA 1.516 54.592 53.050 0.043 0.000 0.724 148 N CB -0.927 37.580 38.487 0.034 0.000 1.090 148 N HN 0.917 nan 8.380 nan 0.000 0.558 149 G N -0.237 108.592 108.800 0.048 0.000 2.882 149 G HA2 0.519 4.478 3.960 -0.001 0.000 0.164 149 G HA3 0.519 4.478 3.960 -0.001 0.000 0.164 149 G C 0.014 174.947 174.900 0.054 0.000 1.429 149 G CA 0.011 45.139 45.100 0.047 0.000 1.059 149 G HN 0.322 nan 8.290 nan 0.000 0.581 150 Q N -0.978 118.855 119.800 0.055 0.000 2.433 150 Q HA 0.608 4.948 4.340 -0.001 0.000 0.279 150 Q C -0.821 175.221 176.000 0.069 0.000 1.105 150 Q CA -0.893 54.947 55.803 0.061 0.000 0.815 150 Q CB 1.911 30.679 28.738 0.051 0.000 1.403 150 Q HN 0.364 nan 8.270 nan 0.000 0.435 151 L N 1.360 122.630 121.223 0.079 0.000 2.499 151 L HA 0.278 4.618 4.340 -0.001 0.000 0.281 151 L C 0.512 177.426 176.870 0.073 0.000 1.234 151 L CA -0.168 54.723 54.840 0.084 0.000 0.839 151 L CB 0.224 42.328 42.059 0.075 0.000 1.104 151 L HN 0.860 nan 8.230 nan 0.000 0.500 152 A N 2.107 124.981 122.820 0.091 0.000 2.351 152 A HA 0.185 4.505 4.320 -0.001 0.000 0.257 152 A C 0.778 178.441 177.584 0.132 0.000 1.087 152 A CA -0.198 51.896 52.037 0.094 0.000 0.798 152 A CB 0.609 19.652 19.000 0.072 0.000 1.033 152 A HN 0.903 nan 8.150 nan 0.000 0.488 153 Q N -0.194 119.667 119.800 0.100 0.000 2.089 153 Q HA -0.001 4.338 4.340 -0.001 0.000 0.195 153 Q C 0.638 176.740 176.000 0.171 0.000 0.963 153 Q CA 1.480 57.340 55.803 0.095 0.000 0.834 153 Q CB -0.189 28.581 28.738 0.053 0.000 0.906 153 Q HN 0.935 nan 8.270 nan 0.000 0.452 154 T N -1.041 113.565 114.554 0.088 0.000 2.929 154 T HA 0.440 4.790 4.350 -0.001 0.000 0.284 154 T C -0.137 174.432 174.700 -0.218 0.000 1.014 154 T CA -0.921 61.137 62.100 -0.071 0.000 1.051 154 T CB 1.408 70.196 68.868 -0.134 0.000 1.028 154 T HN 0.023 nan 8.240 nan 0.000 0.485 155 L N 2.407 123.302 121.223 -0.547 0.000 2.525 155 L HA 0.220 4.560 4.340 -0.001 0.000 0.278 155 L C 0.013 176.636 176.870 -0.413 0.000 1.218 155 L CA 0.816 55.121 54.840 -0.891 0.000 0.878 155 L CB -0.023 41.559 42.059 -0.795 0.000 1.127 155 L HN 0.643 nan 8.230 nan 0.000 0.492 156 Q N 4.303 123.880 119.800 -0.372 0.000 2.351 156 Q HA 0.450 4.790 4.340 -0.001 0.000 0.273 156 Q C -1.180 174.741 176.000 -0.132 0.000 1.077 156 Q CA -0.612 55.100 55.803 -0.152 0.000 0.843 156 Q CB 2.108 30.789 28.738 -0.095 0.000 1.367 156 Q HN 0.759 nan 8.270 nan 0.000 0.449 157 Q N -0.670 119.117 119.800 -0.021 0.000 2.397 157 Q HA 0.890 5.229 4.340 -0.001 0.000 0.275 157 Q C -1.648 174.447 176.000 0.159 0.000 1.090 157 Q CA -1.093 54.722 55.803 0.020 0.000 0.809 157 Q CB 2.309 31.072 28.738 0.041 0.000 1.362 157 Q HN 0.534 nan 8.270 nan 0.000 0.431 158 A N 1.843 124.794 122.820 0.219 0.000 2.449 158 A HA 0.496 4.815 4.320 -0.001 0.000 0.302 158 A C -2.084 175.634 177.584 0.223 0.000 1.048 158 A CA -0.674 51.508 52.037 0.242 0.000 0.708 158 A CB 1.335 20.408 19.000 0.122 0.000 1.274 158 A HN 0.725 nan 8.150 nan 0.000 0.410 159 Y N 2.569 122.853 120.300 -0.027 0.000 2.436 159 Y HA 0.566 5.115 4.550 -0.001 0.000 0.343 159 Y C -0.768 175.020 175.900 -0.187 0.000 1.008 159 Y CA -0.371 57.485 58.100 -0.408 0.000 1.241 159 Y CB 0.387 38.655 38.460 -0.320 0.000 1.153 159 Y HN 0.471 nan 8.280 nan 0.000 0.521 160 L N 10.238 131.094 121.223 -0.611 0.000 2.442 160 L HA 0.363 4.702 4.340 -0.001 0.000 0.261 160 L C -2.497 174.070 176.870 -0.506 0.000 1.000 160 L CA -2.082 52.525 54.840 -0.389 0.000 0.882 160 L CB 1.704 43.676 42.059 -0.144 0.000 1.207 160 L HN 0.521 nan 8.230 nan 0.000 0.443 161 P HA 0.094 nan 4.420 nan 0.000 0.271 161 P C 0.046 177.220 177.300 -0.210 0.000 1.218 161 P CA -0.113 62.747 63.100 -0.399 0.000 0.780 161 P CB 0.711 32.242 31.700 -0.283 0.000 0.901 162 T N -1.054 113.397 114.554 -0.172 0.000 2.860 162 T HA 0.277 4.626 4.350 -0.001 0.000 0.299 162 T C 0.110 174.771 174.700 -0.065 0.000 1.045 162 T CA -0.467 61.569 62.100 -0.107 0.000 1.071 162 T CB 0.122 68.924 68.868 -0.109 0.000 0.985 162 T HN 0.145 nan 8.240 nan 0.000 0.537 163 V N 3.645 123.537 119.914 -0.036 0.000 2.376 163 V HA 0.305 4.424 4.120 -0.001 0.000 0.287 163 V C 0.091 176.151 176.094 -0.057 0.000 1.015 163 V CA -1.103 61.162 62.300 -0.059 0.000 0.834 163 V CB 0.893 32.690 31.823 -0.042 0.000 1.001 163 V HN 1.150 nan 8.190 nan 0.000 0.428 164 D N 2.968 123.329 120.400 -0.065 0.000 2.362 164 D HA -0.101 4.539 4.640 -0.001 0.000 0.238 164 D C 1.087 177.384 176.300 -0.004 0.000 1.212 164 D CA -0.081 53.909 54.000 -0.016 0.000 0.902 164 D CB 0.650 41.445 40.800 -0.008 0.000 1.180 164 D HN 0.467 nan 8.370 nan 0.000 0.445 165 Y N 1.327 121.598 120.300 -0.048 0.000 2.114 165 Y HA -0.256 4.294 4.550 -0.001 0.000 0.282 165 Y C 2.439 178.315 175.900 -0.040 0.000 1.165 165 Y CA 2.794 60.874 58.100 -0.034 0.000 1.148 165 Y CB -0.753 37.694 38.460 -0.022 0.000 0.972 165 Y HN 0.502 nan 8.280 nan 0.000 0.504 166 A N 0.319 123.052 122.820 -0.146 0.000 1.883 166 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 166 A C 2.333 179.755 177.584 -0.270 0.000 1.186 166 A CA 2.262 54.163 52.037 -0.227 0.000 0.624 166 A CB -1.159 17.801 19.000 -0.067 0.000 0.822 166 A HN 0.590 nan 8.150 nan 0.000 0.444 167 I N -1.375 119.038 120.570 -0.262 0.000 2.286 167 I HA -0.226 3.944 4.170 -0.001 0.000 0.245 167 I C 2.618 178.417 176.117 -0.531 0.000 1.104 167 I CA 1.027 62.090 61.300 -0.396 0.000 1.397 167 I CB -0.350 37.379 38.000 -0.452 0.000 1.072 167 I HN 0.516 nan 8.210 nan 0.000 0.417 168 c N 0.911 119.282 118.600 -0.382 0.000 2.435 168 c HA -0.051 4.518 4.570 -0.001 0.000 0.279 168 c C 2.289 176.375 174.090 -0.007 0.000 1.321 168 c CA 1.029 57.252 56.329 -0.176 0.000 1.752 168 c CB -1.136 41.364 42.510 -0.017 0.000 1.959 168 c HN 0.559 nan 8.230 nan 0.000 0.500 169 S N 0.165 115.729 115.700 -0.225 0.000 3.965 169 S HA 0.284 4.753 4.470 -0.001 0.000 0.195 169 S C 0.797 175.338 174.600 -0.098 0.000 1.449 169 S CA 0.540 58.627 58.200 -0.188 0.000 0.965 169 S CB -0.048 62.803 63.200 -0.582 0.000 1.459 169 S HN 0.637 nan 8.310 nan 0.000 0.476 170 S N 0.276 116.009 115.700 0.056 0.000 2.619 170 S HA -0.317 4.153 4.470 -0.001 0.000 0.339 170 S C 0.725 175.218 174.600 -0.178 0.000 1.521 170 S CA 2.566 60.733 58.200 -0.055 0.000 1.249 170 S CB -1.278 61.886 63.200 -0.061 0.000 1.026 170 S HN 0.845 nan 8.310 nan 0.000 0.574 171 Y N -1.469 118.783 120.300 -0.080 0.000 3.255 171 Y HA 0.327 4.876 4.550 -0.001 0.000 0.254 171 Y C 1.840 177.643 175.900 -0.162 0.000 0.887 171 Y CA 0.015 58.043 58.100 -0.120 0.000 1.161 171 Y CB -0.552 37.912 38.460 0.006 0.000 1.152 171 Y HN 0.157 nan 8.280 nan 0.000 0.513 172 W N 0.439 121.865 121.300 0.211 0.000 3.197 172 W HA 0.337 4.996 4.660 -0.001 0.000 0.274 172 W C 1.232 177.804 176.519 0.089 0.000 1.297 172 W CA 0.743 58.170 57.345 0.137 0.000 1.662 172 W CB -0.250 29.307 29.460 0.162 0.000 1.106 172 W HN 0.652 nan 8.180 nan 0.000 0.663 173 G N 1.243 110.195 108.800 0.253 0.000 2.581 173 G HA2 -0.435 3.524 3.960 -0.001 0.000 0.291 173 G HA3 -0.435 3.524 3.960 -0.001 0.000 0.291 173 G C 1.050 176.040 174.900 0.151 0.000 1.277 173 G CA 0.985 46.176 45.100 0.151 0.000 0.959 173 G HN 0.425 nan 8.290 nan 0.000 0.554 174 S N -1.136 114.636 115.700 0.121 0.000 2.607 174 S HA 0.131 4.601 4.470 -0.001 0.000 0.224 174 S C 1.944 176.622 174.600 0.131 0.000 0.969 174 S CA 1.673 59.940 58.200 0.113 0.000 0.927 174 S CB -0.006 63.242 63.200 0.080 0.000 0.772 174 S HN 0.872 nan 8.310 nan 0.000 0.533 175 T N 1.970 116.633 114.554 0.182 0.000 2.821 175 T HA 0.062 4.412 4.350 -0.001 0.000 0.267 175 T C 0.732 175.524 174.700 0.153 0.000 1.046 175 T CA 0.737 62.936 62.100 0.166 0.000 1.139 175 T CB -0.194 68.874 68.868 0.332 0.000 0.871 175 T HN 0.284 nan 8.240 nan 0.000 0.454 176 V N 2.684 122.714 119.914 0.195 0.000 2.546 176 V HA 0.291 4.411 4.120 -0.001 0.000 0.284 176 V C 0.101 176.332 176.094 0.228 0.000 1.050 176 V CA -0.463 61.928 62.300 0.150 0.000 0.981 176 V CB 1.356 33.239 31.823 0.099 0.000 0.990 176 V HN 0.175 nan 8.190 nan 0.000 0.474 177 K N 2.971 123.481 120.400 0.184 0.000 2.238 177 K HA 0.362 4.681 4.320 -0.001 0.000 0.239 177 K C 0.606 177.232 176.600 0.043 0.000 0.987 177 K CA -0.920 55.452 56.287 0.141 0.000 0.857 177 K CB 0.925 33.427 32.500 0.004 0.000 1.154 177 K HN 0.451 nan 8.250 nan 0.000 0.439 178 N N 0.362 118.901 118.700 -0.268 0.000 2.550 178 N HA -0.118 4.621 4.740 -0.001 0.000 0.186 178 N C 0.705 176.088 175.510 -0.212 0.000 1.110 178 N CA 0.834 53.603 53.050 -0.469 0.000 0.912 178 N CB 0.126 38.197 38.487 -0.694 0.000 0.968 178 N HN 0.515 nan 8.380 nan 0.000 0.448 179 S N -1.282 114.327 115.700 -0.152 0.000 2.650 179 S HA 0.199 4.668 4.470 -0.001 0.000 0.219 179 S C 0.476 175.074 174.600 -0.002 0.000 0.960 179 S CA -0.172 57.961 58.200 -0.112 0.000 0.925 179 S CB -0.252 62.844 63.200 -0.173 0.000 0.775 179 S HN 0.151 nan 8.310 nan 0.000 0.525 180 M N 0.829 120.432 119.600 0.005 0.000 2.716 180 M HA 0.560 5.040 4.480 -0.001 0.000 0.307 180 M C -1.313 175.018 176.300 0.052 0.000 1.223 180 M CA -0.833 54.487 55.300 0.033 0.000 0.871 180 M CB 2.473 35.070 32.600 -0.006 0.000 1.739 180 M HN -0.145 nan 8.290 nan 0.000 0.475 181 V N 0.728 120.690 119.914 0.079 0.000 2.495 181 V HA 0.417 4.537 4.120 -0.001 0.000 0.298 181 V C -0.857 175.327 176.094 0.151 0.000 1.031 181 V CA -0.766 61.587 62.300 0.088 0.000 0.871 181 V CB 1.691 33.539 31.823 0.042 0.000 0.988 181 V HN 0.949 nan 8.190 nan 0.000 0.432 182 c N 3.985 122.645 118.600 0.101 0.000 2.358 182 c HA 0.955 5.525 4.570 -0.001 0.000 0.342 182 c C 0.510 174.686 174.090 0.143 0.000 1.234 182 c CA -0.444 55.962 56.329 0.129 0.000 1.969 182 c CB 0.590 43.161 42.510 0.102 0.000 2.346 182 c HN 1.051 nan 8.230 nan 0.000 0.525 183 A N 2.259 125.222 122.820 0.238 0.000 2.520 183 A HA 0.903 5.223 4.320 -0.001 0.000 0.298 183 A C 0.080 177.747 177.584 0.138 0.000 1.051 183 A CA 0.483 52.592 52.037 0.120 0.000 0.690 183 A CB 0.909 19.907 19.000 -0.004 0.000 1.281 183 A HN 2.379 nan 8.150 nan 0.000 0.402 184 G N 0.907 109.735 108.800 0.046 0.000 2.603 184 G HA2 0.417 4.376 3.960 -0.001 0.000 0.245 184 G HA3 0.417 4.376 3.960 -0.001 0.000 0.245 184 G C 1.448 176.406 174.900 0.097 0.000 1.195 184 G CA 1.488 46.617 45.100 0.048 0.000 0.953 184 G HN 2.866 nan 8.290 nan 0.000 0.566 185 G N -0.167 108.696 108.800 0.106 0.000 2.143 185 G HA2 -0.049 3.911 3.960 -0.001 0.000 0.249 185 G HA3 -0.049 3.911 3.960 -0.001 0.000 0.249 185 G C 0.846 175.773 174.900 0.046 0.000 0.981 185 G CA 1.496 46.654 45.100 0.097 0.000 0.665 185 G HN 2.225 nan 8.290 nan 0.000 0.528 186 D N 0.058 120.483 120.400 0.042 0.000 2.355 186 D HA 0.324 4.963 4.640 -0.001 0.000 0.218 186 D C 1.793 178.099 176.300 0.011 0.000 1.004 186 D CA 0.856 54.873 54.000 0.028 0.000 0.880 186 D CB -0.666 40.157 40.800 0.039 0.000 0.911 186 D HN 1.656 nan 8.370 nan 0.000 0.528 187 G N 0.831 109.635 108.800 0.006 0.000 2.132 187 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.228 187 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.228 187 G C 0.086 174.993 174.900 0.012 0.000 1.000 187 G CA -0.124 44.974 45.100 -0.003 0.000 0.693 187 G HN 0.459 nan 8.290 nan 0.000 0.515 188 R N 0.162 120.691 120.500 0.048 0.000 2.442 188 R HA 0.199 4.539 4.340 -0.001 0.000 0.274 188 R C 0.870 177.204 176.300 0.057 0.000 0.944 188 R CA 1.728 57.862 56.100 0.057 0.000 1.097 188 R CB 0.018 30.358 30.300 0.067 0.000 0.847 188 R HN 1.362 nan 8.270 nan 0.000 0.430 189 S N -0.187 115.549 115.700 0.061 0.000 2.645 189 S HA 0.424 4.893 4.470 -0.001 0.000 0.268 189 S C -0.305 174.332 174.600 0.060 0.000 1.110 189 S CA -0.772 57.467 58.200 0.064 0.000 0.823 189 S CB 0.912 64.146 63.200 0.057 0.000 1.091 189 S HN 0.749 nan 8.310 nan 0.000 0.466 190 G N -0.673 108.155 108.800 0.046 0.000 2.599 190 G HA2 0.592 4.551 3.960 -0.001 0.000 0.264 190 G HA3 0.592 4.551 3.960 -0.001 0.000 0.264 190 G C -0.237 174.685 174.900 0.038 0.000 1.200 190 G CA -0.137 44.982 45.100 0.032 0.000 0.896 190 G HN 1.298 nan 8.290 nan 0.000 0.536 191 c N -1.450 117.184 118.600 0.056 0.000 3.320 191 c HA 0.508 5.078 4.570 -0.001 0.000 0.335 191 c C -0.646 173.503 174.090 0.098 0.000 1.430 191 c CA -0.746 55.626 56.329 0.072 0.000 1.271 191 c CB 1.105 43.657 42.510 0.070 0.000 1.609 191 c HN 0.826 nan 8.230 nan 0.000 0.457 192 Q N 0.888 120.751 119.800 0.107 0.000 2.283 192 Q HA 0.405 4.745 4.340 -0.001 0.000 0.301 192 Q C 1.029 177.134 176.000 0.175 0.000 1.063 192 Q CA 2.245 58.129 55.803 0.134 0.000 0.952 192 Q CB 0.203 29.014 28.738 0.121 0.000 1.166 192 Q HN 1.505 nan 8.270 nan 0.000 0.381 193 G N 2.451 111.379 108.800 0.214 0.000 2.238 193 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.217 193 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.217 193 G C 0.511 175.630 174.900 0.365 0.000 0.996 193 G CA 0.132 45.422 45.100 0.317 0.000 0.632 193 G HN 0.618 nan 8.290 nan 0.000 0.503 194 D N 0.947 121.485 120.400 0.230 0.000 2.327 194 D HA 0.203 4.842 4.640 -0.001 0.000 0.205 194 D C 1.428 177.811 176.300 0.138 0.000 0.989 194 D CA 0.747 54.858 54.000 0.185 0.000 0.873 194 D CB 0.056 40.921 40.800 0.109 0.000 0.955 194 D HN 0.340 nan 8.370 nan 0.000 0.515 195 S N -0.340 115.438 115.700 0.129 0.000 2.643 195 S HA 0.218 4.688 4.470 -0.001 0.000 0.310 195 S C 1.578 176.176 174.600 -0.004 0.000 1.253 195 S CA 0.995 59.246 58.200 0.085 0.000 1.047 195 S CB 0.628 63.941 63.200 0.188 0.000 0.767 195 S HN 0.501 nan 8.310 nan 0.000 0.498 196 G N 2.190 110.958 108.800 -0.053 0.000 2.284 196 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.247 196 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.247 196 G C 0.470 175.376 174.900 0.009 0.000 1.012 196 G CA 0.129 45.186 45.100 -0.072 0.000 0.618 196 G HN 1.155 nan 8.290 nan 0.000 0.521 197 G N 0.976 109.808 108.800 0.054 0.000 2.621 197 G HA2 0.605 4.564 3.960 -0.001 0.000 0.271 197 G HA3 0.605 4.564 3.960 -0.001 0.000 0.271 197 G C -1.958 172.950 174.900 0.014 0.000 1.236 197 G CA -0.184 44.951 45.100 0.057 0.000 0.958 197 G HN 0.397 nan 8.290 nan 0.000 0.512 198 P HA 0.294 nan 4.420 nan 0.000 0.281 198 P C -1.006 176.064 177.300 -0.384 0.000 1.249 198 P CA -0.557 62.362 63.100 -0.302 0.000 0.810 198 P CB 1.816 33.132 31.700 -0.641 0.000 1.008 199 L N 3.754 124.720 121.223 -0.429 0.000 2.294 199 L HA 0.368 4.708 4.340 -0.001 0.000 0.283 199 L C -0.313 176.328 176.870 -0.381 0.000 1.015 199 L CA -0.360 54.156 54.840 -0.539 0.000 0.831 199 L CB 0.146 41.604 42.059 -1.002 0.000 1.217 199 L HN 0.345 nan 8.230 nan 0.000 0.420 200 H N 4.427 123.413 119.070 -0.141 0.000 2.552 200 H HA 0.396 4.951 4.556 -0.001 0.000 0.311 200 H C -0.844 174.645 175.328 0.269 0.000 1.071 200 H CA -0.563 55.539 56.048 0.089 0.000 1.307 200 H CB 1.184 30.947 29.762 0.002 0.000 1.416 200 H HN 0.580 nan 8.280 nan 0.000 0.464 201 c N 4.156 122.989 118.600 0.389 0.000 2.455 201 c HA 0.195 4.765 4.570 -0.001 0.000 0.320 201 c C 0.304 174.435 174.090 0.069 0.000 1.226 201 c CA -0.924 55.492 56.329 0.145 0.000 1.569 201 c CB 1.211 43.553 42.510 -0.278 0.000 2.200 201 c HN 0.644 nan 8.230 nan 0.000 0.491 202 L N 4.532 125.658 121.223 -0.161 0.000 2.315 202 L HA 0.647 4.986 4.340 -0.001 0.000 0.283 202 L C -0.539 176.204 176.870 -0.212 0.000 1.089 202 L CA 0.673 55.234 54.840 -0.466 0.000 0.833 202 L CB 0.372 42.059 42.059 -0.620 0.000 1.170 202 L HN 0.558 nan 8.230 nan 0.000 0.442 203 V N 5.079 124.912 119.914 -0.135 0.000 2.623 203 V HA 0.355 4.474 4.120 -0.001 0.000 0.304 203 V C 0.219 176.291 176.094 -0.036 0.000 1.054 203 V CA -0.963 61.300 62.300 -0.062 0.000 0.882 203 V CB 1.562 33.388 31.823 0.005 0.000 1.002 203 V HN 0.857 nan 8.190 nan 0.000 0.424 204 N N 3.470 122.150 118.700 -0.034 0.000 2.721 204 N HA -0.235 4.504 4.740 -0.001 0.000 0.249 204 N C 1.106 176.598 175.510 -0.030 0.000 1.072 204 N CA 0.857 53.894 53.050 -0.022 0.000 0.710 204 N CB -0.736 37.750 38.487 -0.003 0.000 0.993 204 N HN 1.523 nan 8.380 nan 0.000 0.547 205 G N -0.875 107.889 108.800 -0.059 0.000 2.179 205 G HA2 -0.382 3.578 3.960 -0.001 0.000 0.260 205 G HA3 -0.382 3.578 3.960 -0.001 0.000 0.260 205 G C -0.175 174.685 174.900 -0.067 0.000 0.977 205 G CA 0.650 45.712 45.100 -0.063 0.000 0.641 205 G HN 0.625 nan 8.290 nan 0.000 0.533 206 Q N -0.549 119.214 119.800 -0.061 0.000 2.356 206 Q HA 0.617 4.956 4.340 -0.001 0.000 0.270 206 Q C -0.934 175.067 176.000 0.002 0.000 1.058 206 Q CA -1.027 54.776 55.803 0.000 0.000 0.802 206 Q CB 1.325 30.090 28.738 0.045 0.000 1.303 206 Q HN 0.255 nan 8.270 nan 0.000 0.444 207 Y N 1.021 121.401 120.300 0.135 0.000 2.359 207 Y HA 0.458 5.008 4.550 -0.001 0.000 0.330 207 Y C 0.330 176.368 175.900 0.229 0.000 1.143 207 Y CA 0.356 58.588 58.100 0.219 0.000 1.318 207 Y CB 1.426 40.066 38.460 0.301 0.000 1.234 207 Y HN 0.668 nan 8.280 nan 0.000 0.522 208 A N 2.277 125.348 122.820 0.419 0.000 2.469 208 A HA 0.719 5.038 4.320 -0.001 0.000 0.299 208 A C -1.482 176.326 177.584 0.373 0.000 1.098 208 A CA -0.799 51.443 52.037 0.341 0.000 0.737 208 A CB 1.106 20.253 19.000 0.245 0.000 1.312 208 A HN 0.449 nan 8.150 nan 0.000 0.414 209 V N 3.016 123.047 119.914 0.195 0.000 2.339 209 V HA 0.170 4.290 4.120 -0.001 0.000 0.261 209 V C 0.801 176.902 176.094 0.012 0.000 1.058 209 V CA 0.027 62.373 62.300 0.076 0.000 0.897 209 V CB -0.349 31.482 31.823 0.014 0.000 1.052 209 V HN 1.003 nan 8.190 nan 0.000 0.480 210 H N 3.110 122.140 119.070 -0.066 0.000 2.562 210 H HA 0.248 4.803 4.556 -0.001 0.000 0.267 210 H C 1.092 176.364 175.328 -0.094 0.000 0.959 210 H CA 0.701 56.708 56.048 -0.067 0.000 1.204 210 H CB 1.331 31.045 29.762 -0.081 0.000 1.430 210 H HN 0.682 nan 8.280 nan 0.000 0.545 211 G N 0.367 109.126 108.800 -0.067 0.000 2.619 211 G HA2 0.449 4.408 3.960 -0.001 0.000 0.296 211 G HA3 0.449 4.408 3.960 -0.001 0.000 0.296 211 G C -1.401 173.524 174.900 0.041 0.000 1.334 211 G CA -0.351 44.721 45.100 -0.046 0.000 0.934 211 G HN -0.019 nan 8.290 nan 0.000 0.476 212 V N 1.200 121.202 119.914 0.148 0.000 2.378 212 V HA 0.342 4.461 4.120 -0.001 0.000 0.288 212 V C 0.426 176.630 176.094 0.182 0.000 1.016 212 V CA -0.652 61.715 62.300 0.112 0.000 0.840 212 V CB 1.356 33.181 31.823 0.004 0.000 0.994 212 V HN 0.819 nan 8.190 nan 0.000 0.431 213 T N 3.521 118.200 114.554 0.208 0.000 2.871 213 T HA 0.058 4.407 4.350 -0.001 0.000 0.296 213 T C 1.029 175.672 174.700 -0.095 0.000 0.998 213 T CA 0.906 62.966 62.100 -0.067 0.000 1.162 213 T CB 0.972 69.829 68.868 -0.017 0.000 0.947 213 T HN 0.829 nan 8.240 nan 0.000 0.536 214 S N 2.405 117.966 115.700 -0.231 0.000 2.891 214 S HA 0.455 4.924 4.470 -0.001 0.000 0.247 214 S C -0.130 174.546 174.600 0.127 0.000 1.063 214 S CA -0.393 57.831 58.200 0.040 0.000 0.857 214 S CB 0.215 63.436 63.200 0.034 0.000 0.800 214 S HN 0.687 nan 8.310 nan 0.000 0.540 215 F N 0.212 120.034 119.950 -0.213 0.000 2.711 215 F HA 0.736 5.263 4.527 -0.001 0.000 0.313 215 F C -0.236 175.477 175.800 -0.146 0.000 1.141 215 F CA -0.586 57.306 58.000 -0.180 0.000 0.941 215 F CB 1.217 40.104 39.000 -0.188 0.000 1.349 215 F HN 0.050 nan 8.300 nan 0.000 0.464 216 V N -0.658 119.419 119.914 0.272 0.000 5.999 216 V HA 0.590 4.710 4.120 -0.001 0.000 0.092 216 V C 0.781 177.228 176.094 0.588 0.000 1.004 216 V CA -0.428 62.084 62.300 0.353 0.000 1.274 216 V CB 0.558 32.488 31.823 0.177 0.000 2.420 216 V HN 0.854 nan 8.190 nan 0.000 0.342 217 R N -0.745 119.840 120.500 0.142 0.000 2.279 217 R HA 0.438 4.778 4.340 -0.001 0.000 0.195 217 R C 1.879 178.204 176.300 0.041 0.000 0.905 217 R CA 0.440 56.585 56.100 0.077 0.000 1.044 217 R CB 0.285 30.615 30.300 0.050 0.000 1.056 217 R HN 0.533 nan 8.270 nan 0.000 0.535 218 L N 0.070 121.305 121.223 0.019 0.000 2.217 218 L HA 0.068 4.408 4.340 -0.001 0.000 0.211 218 L C 0.685 177.559 176.870 0.006 0.000 1.107 218 L CA 1.321 56.157 54.840 -0.006 0.000 0.783 218 L CB 0.273 42.305 42.059 -0.044 0.000 0.919 218 L HN 0.239 nan 8.230 nan 0.000 0.442 219 G N -4.147 104.668 108.800 0.025 0.000 2.321 219 G HA2 0.024 3.984 3.960 -0.001 0.000 0.298 219 G HA3 0.024 3.984 3.960 -0.001 0.000 0.298 219 G C -0.609 174.322 174.900 0.051 0.000 1.385 219 G CA -0.207 44.912 45.100 0.031 0.000 0.856 219 G HN -0.180 nan 8.290 nan 0.000 0.584 220 c N 0.307 118.938 118.600 0.052 0.000 2.507 220 c HA 0.519 5.088 4.570 -0.001 0.000 0.301 220 c C 0.596 174.717 174.090 0.053 0.000 1.351 220 c CA 0.354 56.721 56.329 0.062 0.000 1.650 220 c CB -2.482 40.063 42.510 0.057 0.000 1.676 220 c HN 0.981 nan 8.230 nan 0.000 0.594 221 V N -0.582 119.326 119.914 -0.011 0.000 2.323 221 V HA -0.027 4.092 4.120 -0.001 0.000 0.272 221 V C -0.021 176.022 176.094 -0.085 0.000 1.806 221 V CA -0.589 61.677 62.300 -0.057 0.000 0.734 221 V CB -0.537 31.235 31.823 -0.086 0.000 1.276 221 V HN 0.305 nan 8.190 nan 0.000 0.470 222 T N 6.295 120.791 114.554 -0.097 0.000 2.908 222 T HA 0.313 4.662 4.350 -0.001 0.000 0.301 222 T C 1.022 175.585 174.700 -0.229 0.000 1.019 222 T CA 0.905 62.931 62.100 -0.123 0.000 1.152 222 T CB 0.091 68.895 68.868 -0.106 0.000 0.966 222 T HN 0.862 nan 8.240 nan 0.000 0.540 223 R N 0.356 120.691 120.500 -0.275 0.000 3.951 223 R HA -0.128 4.211 4.340 -0.001 0.000 0.352 223 R C -0.409 175.623 176.300 -0.447 0.000 1.178 223 R CA 0.753 56.506 56.100 -0.578 0.000 0.949 223 R CB -0.883 28.868 30.300 -0.915 0.000 1.452 223 R HN 0.446 nan 8.270 nan 0.000 0.540 224 K N 0.674 120.912 120.400 -0.271 0.000 2.682 224 K HA 0.264 4.584 4.320 -0.001 0.000 0.189 224 K C -2.400 174.302 176.600 0.170 0.000 1.062 224 K CA -1.622 54.459 56.287 -0.343 0.000 0.997 224 K CB 1.569 33.761 32.500 -0.514 0.000 1.405 224 K HN 0.052 nan 8.250 nan 0.000 0.588 225 P HA -0.022 nan 4.420 nan 0.000 0.269 225 P C -0.115 177.392 177.300 0.346 0.000 1.217 225 P CA 0.033 63.335 63.100 0.336 0.000 0.783 225 P CB 0.404 32.300 31.700 0.326 0.000 0.898 226 T N 0.921 115.556 114.554 0.134 0.000 2.940 226 T HA 0.190 4.539 4.350 -0.001 0.000 0.309 226 T C 0.317 174.787 174.700 -0.383 0.000 1.056 226 T CA -0.027 61.987 62.100 -0.143 0.000 1.137 226 T CB 0.054 68.796 68.868 -0.210 0.000 0.976 226 T HN 0.118 nan 8.240 nan 0.000 0.547 227 V N 3.846 123.248 119.914 -0.854 0.000 2.513 227 V HA 0.613 4.732 4.120 -0.001 0.000 0.299 227 V C -0.643 174.837 176.094 -1.023 0.000 1.035 227 V CA -0.800 60.917 62.300 -0.972 0.000 0.889 227 V CB 1.070 31.811 31.823 -1.803 0.000 0.988 227 V HN 0.758 nan 8.190 nan 0.000 0.440 228 F N 0.452 120.204 119.950 -0.330 0.000 2.563 228 F HA 0.493 5.019 4.527 -0.000 0.000 0.316 228 F C 0.741 176.462 175.800 -0.131 0.000 1.076 228 F CA -0.829 57.058 58.000 -0.189 0.000 0.921 228 F CB 1.844 40.772 39.000 -0.121 0.000 1.209 228 F HN 0.315 nan 8.300 nan 0.000 0.462 229 T N 1.797 116.401 114.554 0.083 0.000 2.902 229 T HA 0.066 4.415 4.350 -0.001 0.000 0.301 229 T C 0.228 174.999 174.700 0.117 0.000 1.012 229 T CA -0.202 61.929 62.100 0.053 0.000 1.151 229 T CB 0.193 69.016 68.868 -0.075 0.000 0.946 229 T HN 0.462 nan 8.240 nan 0.000 0.542 230 R N 3.637 124.232 120.500 0.158 0.000 2.248 230 R HA 0.205 4.545 4.340 -0.001 0.000 0.337 230 R C 1.074 177.495 176.300 0.202 0.000 1.085 230 R CA -0.303 55.881 56.100 0.139 0.000 0.934 230 R CB -0.079 30.268 30.300 0.080 0.000 1.034 230 R HN 0.528 nan 8.270 nan 0.000 0.465 231 V N 3.027 123.017 119.914 0.127 0.000 2.324 231 V HA -0.306 3.813 4.120 -0.001 0.000 0.250 231 V C 2.146 178.319 176.094 0.131 0.000 1.060 231 V CA 2.412 64.793 62.300 0.135 0.000 1.042 231 V CB -0.442 31.396 31.823 0.024 0.000 0.650 231 V HN 0.944 nan 8.190 nan 0.000 0.450 232 S N 0.574 116.288 115.700 0.023 0.000 2.547 232 S HA 0.015 4.485 4.470 -0.001 0.000 0.235 232 S C 1.775 176.359 174.600 -0.026 0.000 0.980 232 S CA 0.975 59.164 58.200 -0.018 0.000 0.941 232 S CB -0.280 62.886 63.200 -0.057 0.000 0.763 232 S HN 0.581 nan 8.310 nan 0.000 0.532 233 A N -0.159 122.630 122.820 -0.051 0.000 2.169 233 A HA 0.336 4.656 4.320 -0.001 0.000 0.212 233 A C 1.092 178.380 177.584 -0.494 0.000 1.153 233 A CA 0.242 52.101 52.037 -0.298 0.000 0.756 233 A CB -0.436 18.296 19.000 -0.447 0.000 0.813 233 A HN 0.661 nan 8.150 nan 0.000 0.471 234 Y N -1.232 119.109 120.300 0.070 0.000 2.641 234 Y HA 0.251 4.800 4.550 -0.001 0.000 0.248 234 Y C 1.544 177.569 175.900 0.207 0.000 1.170 234 Y CA -0.782 57.425 58.100 0.179 0.000 1.201 234 Y CB 0.418 38.997 38.460 0.198 0.000 1.232 234 Y HN 0.123 nan 8.280 nan 0.000 0.537 235 I N -0.536 120.143 120.570 0.182 0.000 2.208 235 I HA -0.294 3.875 4.170 -0.001 0.000 0.245 235 I C 2.093 178.271 176.117 0.101 0.000 1.097 235 I CA 1.408 62.779 61.300 0.117 0.000 1.363 235 I CB -1.133 36.893 38.000 0.043 0.000 1.051 235 I HN 0.141 nan 8.210 nan 0.000 0.413 236 S N -0.278 115.487 115.700 0.107 0.000 2.368 236 S HA -0.223 4.246 4.470 -0.001 0.000 0.225 236 S C 1.681 176.347 174.600 0.109 0.000 1.030 236 S CA 1.217 59.465 58.200 0.080 0.000 0.999 236 S CB -0.453 62.789 63.200 0.070 0.000 0.844 236 S HN 0.601 nan 8.310 nan 0.000 0.459 237 W N 2.373 123.710 121.300 0.062 0.000 2.335 237 W HA -0.111 4.548 4.660 -0.001 0.000 0.311 237 W C 1.680 178.204 176.519 0.008 0.000 1.213 237 W CA 1.168 58.560 57.345 0.079 0.000 1.274 237 W CB -0.558 29.060 29.460 0.264 0.000 1.148 237 W HN 0.196 nan 8.180 nan 0.000 0.498 238 I N 0.985 121.559 120.570 0.006 0.000 2.127 238 I HA -0.409 3.760 4.170 -0.001 0.000 0.241 238 I C 2.215 178.089 176.117 -0.404 0.000 1.075 238 I CA 1.762 62.880 61.300 -0.303 0.000 1.334 238 I CB -0.887 37.094 38.000 -0.032 0.000 1.040 238 I HN 0.041 nan 8.210 nan 0.000 0.405 239 N N 1.146 119.710 118.700 -0.227 0.000 2.104 239 N HA -0.181 4.559 4.740 -0.001 0.000 0.190 239 N C 1.498 176.844 175.510 -0.272 0.000 1.024 239 N CA 1.514 54.429 53.050 -0.225 0.000 0.853 239 N CB -0.759 37.656 38.487 -0.120 0.000 1.008 239 N HN 0.480 nan 8.380 nan 0.000 0.424 240 N N -0.025 118.515 118.700 -0.266 0.000 2.120 240 N HA -0.095 4.644 4.740 -0.001 0.000 0.188 240 N C 1.653 176.942 175.510 -0.369 0.000 1.024 240 N CA 0.852 53.744 53.050 -0.263 0.000 0.852 240 N CB 0.056 38.420 38.487 -0.204 0.000 1.003 240 N HN -0.026 nan 8.380 nan 0.000 0.424 241 V N 1.429 120.983 119.914 -0.600 0.000 2.358 241 V HA -0.169 3.951 4.120 -0.001 0.000 0.246 241 V C 2.044 177.787 176.094 -0.586 0.000 1.047 241 V CA 1.351 63.275 62.300 -0.627 0.000 1.035 241 V CB -0.358 30.894 31.823 -0.951 0.000 0.658 241 V HN 0.305 nan 8.190 nan 0.000 0.452 242 I N 0.355 120.483 120.570 -0.737 0.000 2.315 242 I HA -0.176 3.993 4.170 -0.001 0.000 0.248 242 I C 2.558 178.495 176.117 -0.300 0.000 1.117 242 I CA 1.304 62.125 61.300 -0.799 0.000 1.404 242 I CB -0.440 37.054 38.000 -0.842 0.000 1.071 242 I HN 0.282 nan 8.210 nan 0.000 0.419 243 A N 0.298 122.973 122.820 -0.242 0.000 2.014 243 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 243 A C 2.312 179.851 177.584 -0.074 0.000 1.163 243 A CA 1.774 53.737 52.037 -0.123 0.000 0.652 243 A CB -0.470 18.460 19.000 -0.116 0.000 0.808 243 A HN 0.502 nan 8.150 nan 0.000 0.449 244 S N -1.134 114.509 115.700 -0.096 0.000 2.556 244 S HA 0.189 4.659 4.470 -0.001 0.000 0.216 244 S C 0.491 175.098 174.600 0.012 0.000 0.970 244 S CA -0.552 57.620 58.200 -0.046 0.000 0.912 244 S CB -0.068 63.091 63.200 -0.068 0.000 0.790 244 S HN 0.468 nan 8.310 nan 0.000 0.504 245 N N 0.000 118.740 118.700 0.066 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.177 53.050 0.212 0.000 0.885 245 N CB 0.000 38.735 38.487 0.413 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667