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 1mbt_1_A DATA FIRST_RESID 3 DATA SEQUENCE HSLKPWNTFG IDHNAQHIVC AEDEQQLLNA WQYATAEGQP VLILGEGSNV DATA SEQUENCE LFLEDYRGTV IINRIKGIEI HDEPDAWYLH VGAGENWHRL VKYTLQEGMP DATA SEQUENCE GLENLALIPG CVGSSPIQNI GAYGVELQRV CAYVDSVELA TGKQVRLTAK DATA SEQUENCE ECRFGYRDSI FKHEYQDRFA IVAVGLRLPK EWQPVLTYGD LTRLDPTTVT DATA SEQUENCE PQQVFNAVCH MRTTKLPDPK VNGNAGSFFK NPVVSAETAK ALLSQFPTAP DATA SEQUENCE NYPQADGSVK LAAGWLIDQC QLKGMQIGGA AVHRQQALVL INEDNAKSED DATA SEQUENCE VVQLAHHVRQ KVGEKFNVWL EPEVRFIGAS GEVSAVETIS 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.356 175.328 0.047 0.000 0.993 3 H CA 0.000 56.076 56.048 0.047 0.000 1.023 3 H CB 0.000 29.780 29.762 0.030 0.000 1.292 4 S N 2.937 118.724 115.700 0.145 0.000 2.465 4 S HA 0.138 4.607 4.470 -0.001 0.000 0.280 4 S C 1.191 175.900 174.600 0.182 0.000 1.232 4 S CA -0.544 57.728 58.200 0.120 0.000 1.066 4 S CB 0.167 63.413 63.200 0.077 0.000 0.929 4 S HN 0.588 nan 8.310 nan 0.000 0.494 5 L N 5.136 126.411 121.223 0.086 0.000 2.551 5 L HA 0.074 4.413 4.340 -0.001 0.000 0.228 5 L C 2.511 179.442 176.870 0.102 0.000 1.153 5 L CA 0.495 55.382 54.840 0.078 0.000 0.851 5 L CB -0.300 41.485 42.059 -0.455 0.000 0.959 5 L HN 0.652 nan 8.230 nan 0.000 0.451 6 K N 1.062 121.486 120.400 0.040 0.000 2.211 6 K HA -0.144 4.176 4.320 -0.001 0.000 0.204 6 K C -0.670 175.868 176.600 -0.103 0.000 1.047 6 K CA 1.054 57.337 56.287 -0.007 0.000 0.935 6 K CB -0.478 32.011 32.500 -0.018 0.000 0.728 6 K HN 0.277 nan 8.250 nan 0.000 0.452 7 P HA -0.069 nan 4.420 nan 0.000 0.236 7 P C -0.441 176.318 177.300 -0.902 0.000 1.177 7 P CA 0.763 63.492 63.100 -0.619 0.000 0.773 7 P CB -0.125 31.115 31.700 -0.766 0.000 0.878 8 W N 0.544 121.876 121.300 0.053 0.000 2.616 8 W HA 0.359 5.019 4.660 -0.000 0.000 0.419 8 W C 0.261 176.910 176.519 0.216 0.000 0.835 8 W CA -0.461 56.939 57.345 0.093 0.000 2.483 8 W CB 0.098 29.591 29.460 0.055 0.000 1.289 8 W HN -0.140 nan 8.180 nan 0.000 0.755 9 N N 0.591 119.425 118.700 0.223 0.000 2.578 9 N HA -0.012 4.727 4.740 -0.001 0.000 0.282 9 N C 0.695 176.271 175.510 0.110 0.000 1.119 9 N CA 0.155 53.364 53.050 0.265 0.000 0.948 9 N CB 1.568 40.266 38.487 0.352 0.000 1.546 9 N HN -0.000 nan 8.380 nan 0.000 0.525 10 T N 0.636 115.228 114.554 0.064 0.000 3.055 10 T HA 0.011 4.360 4.350 -0.001 0.000 0.265 10 T C 1.550 176.224 174.700 -0.044 0.000 1.111 10 T CA 0.555 62.639 62.100 -0.028 0.000 1.118 10 T CB -0.279 68.533 68.868 -0.094 0.000 0.909 10 T HN 0.359 nan 8.240 nan 0.000 0.501 11 F N 2.463 122.411 119.950 -0.003 0.000 2.234 11 F HA 0.251 4.777 4.527 -0.001 0.000 0.299 11 F C 2.217 178.005 175.800 -0.020 0.000 1.087 11 F CA 0.719 58.714 58.000 -0.009 0.000 1.340 11 F CB -0.637 38.362 39.000 -0.002 0.000 1.031 11 F HN 0.448 nan 8.300 nan 0.000 0.500 12 G N 0.221 109.135 108.800 0.191 0.000 2.175 12 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.244 12 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.244 12 G C 0.445 175.377 174.900 0.053 0.000 0.982 12 G CA 0.019 45.172 45.100 0.089 0.000 0.641 12 G HN 0.264 nan 8.290 nan 0.000 0.527 13 I N 1.769 122.375 120.570 0.060 0.000 2.587 13 I HA 0.097 4.266 4.170 -0.001 0.000 0.284 13 I C 0.124 176.173 176.117 -0.113 0.000 1.134 13 I CA -0.009 61.242 61.300 -0.082 0.000 1.410 13 I CB 0.589 38.506 38.000 -0.138 0.000 1.392 13 I HN 0.044 nan 8.210 nan 0.000 0.545 14 D N 7.665 127.972 120.400 -0.155 0.000 2.365 14 D HA 0.282 4.921 4.640 -0.001 0.000 0.237 14 D C -0.587 175.643 176.300 -0.116 0.000 1.190 14 D CA 0.183 54.127 54.000 -0.094 0.000 0.867 14 D CB 0.279 41.058 40.800 -0.036 0.000 1.050 14 D HN 0.513 nan 8.370 nan 0.000 0.491 15 H N 2.026 121.092 119.070 -0.007 0.000 2.946 15 H HA 0.408 4.963 4.556 -0.001 0.000 0.365 15 H C -0.348 174.947 175.328 -0.055 0.000 1.197 15 H CA -1.154 54.881 56.048 -0.022 0.000 1.131 15 H CB 1.685 31.437 29.762 -0.017 0.000 1.849 15 H HN 0.261 nan 8.280 nan 0.000 0.555 16 N N 0.426 119.190 118.700 0.108 0.000 2.314 16 N HA 0.484 5.224 4.740 -0.001 0.000 0.304 16 N C -1.101 174.443 175.510 0.056 0.000 1.073 16 N CA -0.537 52.553 53.050 0.067 0.000 0.822 16 N CB 2.339 40.876 38.487 0.084 0.000 1.280 16 N HN 0.576 nan 8.380 nan 0.000 0.489 17 A N 1.040 123.897 122.820 0.062 0.000 2.312 17 A HA 0.298 4.617 4.320 -0.001 0.000 0.328 17 A C 1.002 178.645 177.584 0.099 0.000 1.158 17 A CA -0.405 51.700 52.037 0.114 0.000 0.821 17 A CB 0.843 19.886 19.000 0.071 0.000 1.170 17 A HN 0.523 nan 8.150 nan 0.000 0.490 18 Q N 0.584 120.436 119.800 0.086 0.000 2.124 18 Q HA -0.092 4.247 4.340 -0.001 0.000 0.202 18 Q C 0.331 176.339 176.000 0.014 0.000 0.977 18 Q CA 1.649 57.488 55.803 0.061 0.000 0.850 18 Q CB -0.128 28.624 28.738 0.024 0.000 0.901 18 Q HN 0.799 nan 8.270 nan 0.000 0.429 19 H N -1.597 117.363 119.070 -0.183 0.000 2.865 19 H HA 0.467 5.022 4.556 -0.001 0.000 0.362 19 H C -1.209 173.921 175.328 -0.330 0.000 1.114 19 H CA -0.548 55.268 56.048 -0.387 0.000 1.208 19 H CB 1.244 30.889 29.762 -0.195 0.000 1.727 19 H HN -0.049 nan 8.280 nan 0.000 0.534 20 I N 5.055 125.119 120.570 -0.844 0.000 2.406 20 I HA 0.278 4.448 4.170 -0.001 0.000 0.290 20 I C -0.731 174.971 176.117 -0.691 0.000 0.999 20 I CA -0.853 60.072 61.300 -0.626 0.000 1.124 20 I CB 2.049 39.810 38.000 -0.400 0.000 1.289 20 I HN 0.187 nan 8.210 nan 0.000 0.441 21 V N 6.566 126.172 119.914 -0.513 0.000 2.686 21 V HA 0.381 4.500 4.120 -0.001 0.000 0.306 21 V C -0.833 175.118 176.094 -0.238 0.000 1.065 21 V CA -0.375 61.721 62.300 -0.340 0.000 0.894 21 V CB 1.922 33.584 31.823 -0.268 0.000 1.004 21 V HN 0.883 nan 8.190 nan 0.000 0.424 22 C N 6.981 126.178 119.300 -0.172 0.000 2.289 22 C HA 0.662 5.121 4.460 -0.001 0.000 0.340 22 C C 1.073 176.028 174.990 -0.060 0.000 1.152 22 C CA -0.416 58.531 59.018 -0.119 0.000 1.650 22 C CB -0.432 27.265 27.740 -0.071 0.000 2.203 22 C HN 1.009 nan 8.230 nan 0.000 0.511 23 A N 3.657 126.450 122.820 -0.044 0.000 2.410 23 A HA 0.201 4.520 4.320 -0.001 0.000 0.292 23 A C 1.096 178.677 177.584 -0.004 0.000 1.232 23 A CA 0.040 52.069 52.037 -0.013 0.000 0.893 23 A CB 0.048 19.048 19.000 -0.000 0.000 1.131 23 A HN 0.910 nan 8.150 nan 0.000 0.530 24 E N 1.415 121.615 120.200 0.001 0.000 2.299 24 E HA -0.046 4.303 4.350 -0.001 0.000 0.193 24 E C 0.187 176.794 176.600 0.013 0.000 0.998 24 E CA 0.865 57.270 56.400 0.007 0.000 0.851 24 E CB 0.253 29.957 29.700 0.007 0.000 0.795 24 E HN 0.948 nan 8.360 nan 0.000 0.492 25 D N -1.102 119.306 120.400 0.014 0.000 2.596 25 D HA 0.067 4.706 4.640 -0.001 0.000 0.262 25 D C 0.279 176.592 176.300 0.022 0.000 1.210 25 D CA -0.487 53.525 54.000 0.021 0.000 0.873 25 D CB 1.110 41.923 40.800 0.021 0.000 1.408 25 D HN -0.238 nan 8.370 nan 0.000 0.441 26 E N -0.187 120.029 120.200 0.027 0.000 2.086 26 E HA -0.292 4.058 4.350 -0.001 0.000 0.200 26 E C 1.577 178.189 176.600 0.021 0.000 1.012 26 E CA 1.777 58.192 56.400 0.024 0.000 0.812 26 E CB 0.014 29.732 29.700 0.030 0.000 0.743 26 E HN 0.379 nan 8.360 nan 0.000 0.453 27 Q N 0.861 120.675 119.800 0.023 0.000 2.079 27 Q HA -0.194 4.145 4.340 -0.001 0.000 0.200 27 Q C 2.032 178.052 176.000 0.034 0.000 0.974 27 Q CA 1.758 57.576 55.803 0.025 0.000 0.840 27 Q CB -0.129 28.622 28.738 0.023 0.000 0.898 27 Q HN 0.278 nan 8.270 nan 0.000 0.430 28 Q N -0.349 119.469 119.800 0.029 0.000 2.061 28 Q HA -0.204 4.135 4.340 -0.001 0.000 0.204 28 Q C 2.067 178.096 176.000 0.047 0.000 0.984 28 Q CA 1.580 57.401 55.803 0.031 0.000 0.846 28 Q CB -0.330 28.418 28.738 0.018 0.000 0.902 28 Q HN 0.532 nan 8.270 nan 0.000 0.421 29 L N 0.277 121.527 121.223 0.044 0.000 1.990 29 L HA -0.263 4.077 4.340 -0.001 0.000 0.213 29 L C 2.392 179.325 176.870 0.104 0.000 1.072 29 L CA 1.413 56.291 54.840 0.062 0.000 0.755 29 L CB -0.257 41.821 42.059 0.033 0.000 0.889 29 L HN 0.386 nan 8.230 nan 0.000 0.432 30 L N -0.344 120.923 121.223 0.073 0.000 2.017 30 L HA -0.273 4.066 4.340 -0.001 0.000 0.208 30 L C 2.422 179.398 176.870 0.176 0.000 1.073 30 L CA 1.379 56.279 54.840 0.101 0.000 0.745 30 L CB -0.649 41.433 42.059 0.038 0.000 0.894 30 L HN 0.401 nan 8.230 nan 0.000 0.432 31 N N 0.041 118.817 118.700 0.126 0.000 2.069 31 N HA -0.191 4.548 4.740 -0.001 0.000 0.191 31 N C 1.840 177.449 175.510 0.165 0.000 1.031 31 N CA 1.624 54.752 53.050 0.129 0.000 0.852 31 N CB -0.387 38.145 38.487 0.076 0.000 1.018 31 N HN 0.355 nan 8.380 nan 0.000 0.423 32 A N 0.305 123.214 122.820 0.149 0.000 1.883 32 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 32 A C 2.222 179.945 177.584 0.232 0.000 1.186 32 A CA 1.481 53.617 52.037 0.165 0.000 0.624 32 A CB -1.238 17.836 19.000 0.122 0.000 0.822 32 A HN 0.528 nan 8.150 nan 0.000 0.444 33 W N 0.489 121.831 121.300 0.071 0.000 2.355 33 W HA -0.211 4.448 4.660 -0.001 0.000 0.309 33 W C 2.480 179.036 176.519 0.062 0.000 1.206 33 W CA 2.120 59.502 57.345 0.061 0.000 1.284 33 W CB -0.278 29.200 29.460 0.030 0.000 1.145 33 W HN 0.455 nan 8.180 nan 0.000 0.502 34 Q N -1.287 118.742 119.800 0.383 0.000 2.135 34 Q HA -0.294 4.045 4.340 -0.001 0.000 0.204 34 Q C 1.976 178.003 176.000 0.046 0.000 0.981 34 Q CA 2.020 57.943 55.803 0.200 0.000 0.856 34 Q CB -0.704 28.175 28.738 0.235 0.000 0.902 34 Q HN 0.479 nan 8.270 nan 0.000 0.425 35 Y N 0.729 121.017 120.300 -0.020 0.000 2.092 35 Y HA -0.257 4.293 4.550 -0.001 0.000 0.282 35 Y C 2.318 178.147 175.900 -0.118 0.000 1.126 35 Y CA 1.577 59.643 58.100 -0.055 0.000 1.111 35 Y CB -0.592 37.851 38.460 -0.027 0.000 0.987 35 Y HN 0.080 nan 8.280 nan 0.000 0.489 36 A N -0.298 122.534 122.820 0.019 0.000 1.892 36 A HA -0.296 4.023 4.320 -0.001 0.000 0.218 36 A C 2.303 179.700 177.584 -0.311 0.000 1.188 36 A CA 3.178 55.140 52.037 -0.124 0.000 0.631 36 A CB -1.730 17.230 19.000 -0.067 0.000 0.822 36 A HN 0.658 nan 8.150 nan 0.000 0.447 37 T N -2.169 112.107 114.554 -0.464 0.000 2.788 37 T HA 0.078 4.427 4.350 -0.001 0.000 0.268 37 T C 1.897 176.392 174.700 -0.342 0.000 1.044 37 T CA 1.657 63.450 62.100 -0.510 0.000 1.139 37 T CB -0.614 67.729 68.868 -0.875 0.000 0.867 37 T HN 0.661 nan 8.240 nan 0.000 0.454 38 A N 1.481 124.118 122.820 -0.304 0.000 2.019 38 A HA -0.005 4.314 4.320 -0.001 0.000 0.219 38 A C 2.112 179.524 177.584 -0.287 0.000 1.164 38 A CA 1.482 53.367 52.037 -0.254 0.000 0.644 38 A CB -0.649 18.209 19.000 -0.237 0.000 0.805 38 A HN 0.503 nan 8.150 nan 0.000 0.449 39 E N -1.217 118.762 120.200 -0.368 0.000 2.494 39 E HA 0.280 4.630 4.350 -0.001 0.000 0.193 39 E C 1.184 177.654 176.600 -0.217 0.000 1.074 39 E CA 0.703 56.914 56.400 -0.316 0.000 0.867 39 E CB -0.335 29.135 29.700 -0.383 0.000 0.924 39 E HN 0.699 nan 8.360 nan 0.000 0.502 40 G N 0.568 109.243 108.800 -0.208 0.000 2.148 40 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.254 40 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.254 40 G C 0.069 174.865 174.900 -0.172 0.000 0.981 40 G CA 0.205 45.204 45.100 -0.168 0.000 0.670 40 G HN 0.329 nan 8.290 nan 0.000 0.528 41 Q N 0.796 120.477 119.800 -0.198 0.000 2.293 41 Q HA 0.402 4.742 4.340 -0.001 0.000 0.251 41 Q C -2.195 173.688 176.000 -0.193 0.000 0.930 41 Q CA -1.730 53.964 55.803 -0.182 0.000 0.893 41 Q CB 1.079 29.728 28.738 -0.148 0.000 1.215 41 Q HN 0.207 nan 8.270 nan 0.000 0.425 42 P HA 0.005 nan 4.420 nan 0.000 0.268 42 P C -0.901 176.391 177.300 -0.013 0.000 1.205 42 P CA 0.105 63.137 63.100 -0.113 0.000 0.771 42 P CB 0.562 32.160 31.700 -0.170 0.000 0.858 43 V N 3.955 123.915 119.914 0.076 0.000 2.628 43 V HA 0.464 4.584 4.120 -0.001 0.000 0.306 43 V C -0.031 176.254 176.094 0.317 0.000 1.045 43 V CA -0.692 61.714 62.300 0.175 0.000 0.905 43 V CB 1.817 33.678 31.823 0.062 0.000 0.997 43 V HN 0.369 nan 8.190 nan 0.000 0.436 44 L N 5.224 126.615 121.223 0.279 0.000 2.372 44 L HA 0.591 4.930 4.340 -0.001 0.000 0.273 44 L C -0.545 176.387 176.870 0.103 0.000 0.989 44 L CA -0.102 54.840 54.840 0.170 0.000 0.841 44 L CB 1.120 43.164 42.059 -0.025 0.000 1.225 44 L HN 0.438 nan 8.230 nan 0.000 0.414 45 I N 4.835 125.472 120.570 0.112 0.000 2.638 45 I HA 0.321 4.490 4.170 -0.001 0.000 0.286 45 I C -0.276 175.863 176.117 0.037 0.000 1.088 45 I CA -0.296 61.045 61.300 0.068 0.000 1.397 45 I CB 1.274 39.310 38.000 0.061 0.000 1.414 45 I HN 0.585 nan 8.210 nan 0.000 0.566 46 L N 2.901 124.138 121.223 0.023 0.000 2.506 46 L HA 0.607 4.946 4.340 -0.001 0.000 0.257 46 L C 0.334 177.235 176.870 0.052 0.000 0.964 46 L CA -0.144 54.721 54.840 0.041 0.000 0.836 46 L CB 2.100 44.200 42.059 0.068 0.000 1.384 46 L HN 0.684 nan 8.230 nan 0.000 0.410 47 G N 0.774 109.613 108.800 0.066 0.000 2.548 47 G HA2 0.113 4.072 3.960 -0.001 0.000 0.221 47 G HA3 0.113 4.072 3.960 -0.001 0.000 0.221 47 G C 0.352 175.344 174.900 0.152 0.000 1.796 47 G CA 0.209 45.360 45.100 0.086 0.000 0.889 47 G HN 0.626 nan 8.290 nan 0.000 0.599 48 E N 0.401 120.678 120.200 0.130 0.000 2.501 48 E HA 0.270 4.619 4.350 -0.001 0.000 0.200 48 E C 1.486 178.172 176.600 0.143 0.000 1.016 48 E CA 0.218 56.706 56.400 0.147 0.000 0.921 48 E CB 0.610 30.361 29.700 0.085 0.000 1.034 48 E HN 0.556 nan 8.360 nan 0.000 0.468 49 G N 2.225 111.119 108.800 0.157 0.000 2.196 49 G HA2 -0.423 3.536 3.960 -0.001 0.000 0.268 49 G HA3 -0.423 3.536 3.960 -0.001 0.000 0.268 49 G C 1.193 176.122 174.900 0.048 0.000 0.975 49 G CA 0.953 46.137 45.100 0.141 0.000 0.648 49 G HN 0.449 nan 8.290 nan 0.000 0.538 50 S N -0.970 114.738 115.700 0.013 0.000 2.584 50 S HA 0.055 4.525 4.470 -0.001 0.000 0.240 50 S C 1.088 175.650 174.600 -0.064 0.000 0.975 50 S CA 1.452 59.631 58.200 -0.035 0.000 0.949 50 S CB -0.051 63.125 63.200 -0.040 0.000 0.761 50 S HN 0.643 nan 8.310 nan 0.000 0.536 51 N N 0.064 118.728 118.700 -0.061 0.000 2.301 51 N HA 0.201 4.940 4.740 -0.001 0.000 0.247 51 N C -0.800 174.652 175.510 -0.097 0.000 1.347 51 N CA -0.041 52.959 53.050 -0.085 0.000 0.844 51 N CB 1.554 39.983 38.487 -0.098 0.000 1.332 51 N HN 0.342 nan 8.380 nan 0.000 0.494 52 V N -1.190 118.657 119.914 -0.112 0.000 2.769 52 V HA 0.702 4.821 4.120 -0.001 0.000 0.312 52 V C -0.724 175.254 176.094 -0.193 0.000 1.061 52 V CA -1.136 61.023 62.300 -0.236 0.000 0.931 52 V CB 2.090 33.592 31.823 -0.535 0.000 1.010 52 V HN -0.043 nan 8.190 nan 0.000 0.433 53 L N 3.694 124.749 121.223 -0.281 0.000 2.345 53 L HA 0.657 4.996 4.340 -0.001 0.000 0.274 53 L C -1.042 175.624 176.870 -0.340 0.000 0.999 53 L CA -0.287 54.384 54.840 -0.282 0.000 0.849 53 L CB 0.973 42.772 42.059 -0.432 0.000 1.220 53 L HN 0.616 nan 8.230 nan 0.000 0.422 54 F N 5.872 125.810 119.950 -0.020 0.000 2.439 54 F HA 0.236 4.762 4.527 -0.001 0.000 0.356 54 F C 1.197 177.082 175.800 0.141 0.000 1.161 54 F CA -0.193 57.854 58.000 0.079 0.000 1.151 54 F CB 0.386 39.481 39.000 0.157 0.000 1.222 54 F HN 0.480 nan 8.300 nan 0.000 0.558 55 L N 1.108 122.450 121.223 0.199 0.000 2.072 55 L HA 0.001 4.340 4.340 -0.001 0.000 0.205 55 L C 1.017 177.972 176.870 0.141 0.000 1.079 55 L CA 1.178 56.102 54.840 0.141 0.000 0.752 55 L CB -0.223 41.873 42.059 0.062 0.000 0.906 55 L HN 0.485 nan 8.230 nan 0.000 0.436 56 E N -1.015 119.209 120.200 0.041 0.000 2.518 56 E HA 0.237 4.586 4.350 -0.001 0.000 0.241 56 E C -0.971 175.399 176.600 -0.383 0.000 0.899 56 E CA -0.997 55.282 56.400 -0.201 0.000 0.888 56 E CB 0.879 30.551 29.700 -0.048 0.000 1.426 56 E HN -0.066 nan 8.360 nan 0.000 0.401 57 D N 0.377 120.592 120.400 -0.309 0.000 2.256 57 D HA 0.113 4.752 4.640 -0.001 0.000 0.250 57 D C -1.163 175.165 176.300 0.046 0.000 1.093 57 D CA -0.007 53.911 54.000 -0.138 0.000 0.882 57 D CB 0.454 41.196 40.800 -0.096 0.000 1.185 57 D HN 0.247 nan 8.370 nan 0.000 0.437 58 Y N 2.093 122.367 120.300 -0.045 0.000 2.436 58 Y HA 0.104 4.653 4.550 -0.001 0.000 0.343 58 Y C 1.188 177.085 175.900 -0.006 0.000 1.008 58 Y CA -0.206 57.895 58.100 0.002 0.000 1.241 58 Y CB 0.451 38.918 38.460 0.012 0.000 1.153 58 Y HN 0.220 nan 8.280 nan 0.000 0.521 59 R N 4.109 124.402 120.500 -0.345 0.000 2.858 59 R HA 0.161 4.501 4.340 -0.001 0.000 0.228 59 R C 0.347 176.428 176.300 -0.365 0.000 1.471 59 R CA 0.474 56.399 56.100 -0.291 0.000 1.342 59 R CB -0.474 29.688 30.300 -0.230 0.000 1.152 59 R HN 0.841 nan 8.270 nan 0.000 0.521 60 G N -1.077 107.481 108.800 -0.403 0.000 2.706 60 G HA2 0.181 4.140 3.960 -0.001 0.000 0.307 60 G HA3 0.181 4.140 3.960 -0.001 0.000 0.307 60 G C -1.169 173.814 174.900 0.138 0.000 1.307 60 G CA -0.459 44.530 45.100 -0.186 0.000 0.790 60 G HN -0.041 nan 8.290 nan 0.000 0.503 61 T N 0.710 115.368 114.554 0.174 0.000 2.767 61 T HA 0.502 4.852 4.350 -0.001 0.000 0.288 61 T C -0.072 174.725 174.700 0.162 0.000 0.963 61 T CA -0.151 62.045 62.100 0.160 0.000 1.019 61 T CB 1.450 70.410 68.868 0.153 0.000 0.923 61 T HN 0.390 nan 8.240 nan 0.000 0.468 62 V N 5.558 125.478 119.914 0.011 0.000 2.406 62 V HA 0.358 4.477 4.120 -0.001 0.000 0.272 62 V C 0.210 176.224 176.094 -0.133 0.000 1.043 62 V CA -0.592 61.662 62.300 -0.077 0.000 0.915 62 V CB 0.631 32.341 31.823 -0.188 0.000 0.988 62 V HN 0.773 nan 8.190 nan 0.000 0.466 63 I N 6.190 126.725 120.570 -0.059 0.000 2.307 63 I HA 0.366 4.535 4.170 -0.001 0.000 0.289 63 I C -0.235 175.822 176.117 -0.101 0.000 1.021 63 I CA -0.426 60.827 61.300 -0.079 0.000 1.224 63 I CB 1.332 39.343 38.000 0.018 0.000 1.376 63 I HN 0.443 nan 8.210 nan 0.000 0.470 64 I N 6.544 126.998 120.570 -0.193 0.000 2.436 64 I HA 0.008 4.178 4.170 -0.001 0.000 0.289 64 I C 0.808 176.882 176.117 -0.070 0.000 1.083 64 I CA 0.240 61.444 61.300 -0.161 0.000 1.372 64 I CB 0.086 37.880 38.000 -0.342 0.000 1.408 64 I HN 0.507 nan 8.210 nan 0.000 0.516 65 N N 7.096 125.785 118.700 -0.017 0.000 2.482 65 N HA 0.100 4.840 4.740 -0.001 0.000 0.242 65 N C 0.027 175.546 175.510 0.015 0.000 1.100 65 N CA -0.155 52.896 53.050 0.001 0.000 0.946 65 N CB 0.443 38.934 38.487 0.007 0.000 1.227 65 N HN 0.342 nan 8.380 nan 0.000 0.508 66 R N 3.644 124.151 120.500 0.012 0.000 2.893 66 R HA 0.274 4.614 4.340 -0.001 0.000 0.317 66 R C 0.060 176.369 176.300 0.015 0.000 1.239 66 R CA -0.393 55.720 56.100 0.021 0.000 1.128 66 R CB -0.282 30.033 30.300 0.025 0.000 1.377 66 R HN 0.574 nan 8.270 nan 0.000 0.583 67 I N 2.782 123.361 120.570 0.014 0.000 2.472 67 I HA -0.059 4.111 4.170 -0.001 0.000 0.305 67 I C 0.475 176.599 176.117 0.012 0.000 1.196 67 I CA 0.482 61.792 61.300 0.016 0.000 1.613 67 I CB -0.088 37.925 38.000 0.021 0.000 1.501 67 I HN -0.293 nan 8.210 nan 0.000 0.754 68 K N 4.281 124.684 120.400 0.006 0.000 2.168 68 K HA 0.667 4.986 4.320 -0.001 0.000 0.258 68 K C 0.344 176.940 176.600 -0.007 0.000 1.010 68 K CA -0.369 55.913 56.287 -0.009 0.000 0.929 68 K CB 1.254 33.742 32.500 -0.020 0.000 0.998 68 K HN 0.714 nan 8.250 nan 0.000 0.479 69 G N 1.548 110.332 108.800 -0.028 0.000 2.196 69 G HA2 0.130 4.090 3.960 -0.001 0.000 0.215 69 G HA3 0.130 4.090 3.960 -0.001 0.000 0.215 69 G C -1.197 173.689 174.900 -0.023 0.000 1.640 69 G CA -0.907 44.184 45.100 -0.016 0.000 0.946 69 G HN 0.232 nan 8.290 nan 0.000 0.710 70 I N 1.211 121.744 120.570 -0.061 0.000 2.377 70 I HA 0.524 4.693 4.170 -0.001 0.000 0.293 70 I C 0.175 176.298 176.117 0.010 0.000 0.987 70 I CA -0.783 60.488 61.300 -0.049 0.000 1.185 70 I CB 1.608 39.525 38.000 -0.139 0.000 1.341 70 I HN 0.547 nan 8.210 nan 0.000 0.455 71 E N 6.100 126.335 120.200 0.058 0.000 2.220 71 E HA 0.501 4.850 4.350 -0.001 0.000 0.256 71 E C -0.803 175.698 176.600 -0.165 0.000 0.881 71 E CA -0.513 55.871 56.400 -0.026 0.000 0.766 71 E CB 2.375 32.127 29.700 0.086 0.000 1.187 71 E HN 0.446 nan 8.360 nan 0.000 0.419 72 I N 2.928 123.382 120.570 -0.193 0.000 2.474 72 I HA 0.208 4.378 4.170 -0.001 0.000 0.287 72 I C -0.305 175.610 176.117 -0.337 0.000 1.048 72 I CA -0.225 60.991 61.300 -0.141 0.000 1.383 72 I CB 0.484 38.460 38.000 -0.039 0.000 1.412 72 I HN 0.469 nan 8.210 nan 0.000 0.531 73 H N 2.943 122.170 119.070 0.262 0.000 2.782 73 H HA 0.274 4.829 4.556 -0.001 0.000 0.347 73 H C -1.022 174.480 175.328 0.291 0.000 1.038 73 H CA -0.806 55.384 56.048 0.236 0.000 1.255 73 H CB 1.560 31.441 29.762 0.198 0.000 1.623 73 H HN 0.433 nan 8.280 nan 0.000 0.525 74 D N 2.555 123.146 120.400 0.318 0.000 2.277 74 D HA 0.099 4.739 4.640 -0.001 0.000 0.249 74 D C -0.274 176.097 176.300 0.118 0.000 1.134 74 D CA -0.125 54.002 54.000 0.213 0.000 0.863 74 D CB 0.990 41.862 40.800 0.120 0.000 1.143 74 D HN 0.486 nan 8.370 nan 0.000 0.458 75 E N 3.141 123.402 120.200 0.100 0.000 2.264 75 E HA 0.295 4.645 4.350 -0.001 0.000 0.260 75 E C -1.541 175.041 176.600 -0.030 0.000 0.961 75 E CA -1.736 54.687 56.400 0.038 0.000 0.834 75 E CB 1.062 30.812 29.700 0.083 0.000 1.230 75 E HN 0.190 nan 8.360 nan 0.000 0.412 76 P HA -0.172 nan 4.420 nan 0.000 0.214 76 P C 0.825 178.082 177.300 -0.072 0.000 1.163 76 P CA 1.583 64.648 63.100 -0.058 0.000 0.883 76 P CB 0.120 31.801 31.700 -0.031 0.000 0.788 77 D N -0.371 120.024 120.400 -0.008 0.000 2.149 77 D HA 0.041 4.681 4.640 -0.001 0.000 0.201 77 D C 0.733 177.026 176.300 -0.012 0.000 0.972 77 D CA 0.773 54.779 54.000 0.010 0.000 0.835 77 D CB 0.072 40.916 40.800 0.073 0.000 0.966 77 D HN 0.144 nan 8.370 nan 0.000 0.476 78 A N -0.575 122.269 122.820 0.041 0.000 2.609 78 A HA 0.479 4.799 4.320 -0.001 0.000 0.291 78 A C -2.080 175.558 177.584 0.090 0.000 1.096 78 A CA -1.037 51.000 52.037 0.001 0.000 0.684 78 A CB 0.636 19.623 19.000 -0.022 0.000 1.282 78 A HN 0.164 nan 8.150 nan 0.000 0.412 79 W N 0.473 121.824 121.300 0.084 0.000 2.331 79 W HA 0.598 5.258 4.660 0.000 0.000 0.306 79 W C -1.052 175.532 176.519 0.108 0.000 1.162 79 W CA -0.165 57.263 57.345 0.138 0.000 1.232 79 W CB 0.171 29.657 29.460 0.042 0.000 1.235 79 W HN 0.482 nan 8.180 nan 0.000 0.479 80 Y N 3.963 124.467 120.300 0.339 0.000 2.404 80 Y HA 0.392 4.942 4.550 -0.001 0.000 0.344 80 Y C 0.319 176.422 175.900 0.338 0.000 0.970 80 Y CA -0.893 57.394 58.100 0.312 0.000 1.180 80 Y CB 0.304 38.956 38.460 0.319 0.000 1.138 80 Y HN 0.147 nan 8.280 nan 0.000 0.510 81 L N 3.974 125.375 121.223 0.296 0.000 2.312 81 L HA 0.374 4.714 4.340 -0.001 0.000 0.281 81 L C -0.389 176.652 176.870 0.285 0.000 1.070 81 L CA -0.665 54.309 54.840 0.225 0.000 0.805 81 L CB 0.795 42.900 42.059 0.076 0.000 1.174 81 L HN 0.570 nan 8.230 nan 0.000 0.434 82 H N 2.336 121.533 119.070 0.211 0.000 2.762 82 H HA 0.579 5.134 4.556 -0.001 0.000 0.310 82 H C -1.226 174.181 175.328 0.132 0.000 1.004 82 H CA -0.471 55.718 56.048 0.236 0.000 1.267 82 H CB 0.992 30.974 29.762 0.367 0.000 1.437 82 H HN 0.276 nan 8.280 nan 0.000 0.498 83 V N 3.677 123.458 119.914 -0.220 0.000 2.769 83 V HA 0.551 4.670 4.120 -0.001 0.000 0.312 83 V C 0.987 176.976 176.094 -0.175 0.000 1.058 83 V CA -0.568 61.649 62.300 -0.138 0.000 0.952 83 V CB 1.992 33.772 31.823 -0.073 0.000 1.019 83 V HN 0.934 nan 8.190 nan 0.000 0.445 84 G N 1.106 109.862 108.800 -0.073 0.000 2.390 84 G HA2 0.459 4.419 3.960 -0.001 0.000 0.270 84 G HA3 0.459 4.419 3.960 -0.001 0.000 0.270 84 G C 0.989 175.879 174.900 -0.018 0.000 1.211 84 G CA 0.192 45.270 45.100 -0.035 0.000 0.842 84 G HN 1.141 nan 8.290 nan 0.000 0.519 85 A N 1.887 124.701 122.820 -0.009 0.000 2.042 85 A HA -0.033 4.287 4.320 -0.001 0.000 0.222 85 A C 2.431 180.026 177.584 0.018 0.000 1.167 85 A CA 2.241 54.279 52.037 0.001 0.000 0.649 85 A CB -0.420 18.576 19.000 -0.007 0.000 0.809 85 A HN 1.031 nan 8.150 nan 0.000 0.457 86 G N -0.980 107.830 108.800 0.017 0.000 2.712 86 G HA2 0.109 4.069 3.960 -0.001 0.000 0.212 86 G HA3 0.109 4.069 3.960 -0.001 0.000 0.212 86 G C 0.421 175.337 174.900 0.027 0.000 1.142 86 G CA -0.185 44.930 45.100 0.026 0.000 0.789 86 G HN 0.423 nan 8.290 nan 0.000 0.535 87 E N 1.157 121.367 120.200 0.015 0.000 2.413 87 E HA -0.012 4.337 4.350 -0.001 0.000 0.263 87 E C 0.011 176.636 176.600 0.042 0.000 1.015 87 E CA -0.224 56.176 56.400 0.001 0.000 0.916 87 E CB 0.649 30.328 29.700 -0.035 0.000 0.947 87 E HN 0.219 nan 8.360 nan 0.000 0.440 88 N N 2.798 121.511 118.700 0.022 0.000 2.497 88 N HA -0.074 4.665 4.740 -0.001 0.000 0.268 88 N C 0.868 176.433 175.510 0.092 0.000 1.171 88 N CA -0.040 53.051 53.050 0.069 0.000 0.948 88 N CB 0.479 38.990 38.487 0.040 0.000 1.069 88 N HN 0.600 nan 8.380 nan 0.000 0.460 89 W N 4.812 126.120 121.300 0.013 0.000 2.378 89 W HA -0.173 4.487 4.660 -0.001 0.000 0.313 89 W C 1.890 178.442 176.519 0.056 0.000 1.197 89 W CA 1.275 58.632 57.345 0.020 0.000 1.304 89 W CB -0.525 28.948 29.460 0.023 0.000 1.148 89 W HN 0.769 nan 8.180 nan 0.000 0.494 90 H N 0.787 119.907 119.070 0.083 0.000 2.422 90 H HA -0.126 4.429 4.556 -0.002 0.000 0.298 90 H C 2.261 177.533 175.328 -0.092 0.000 1.098 90 H CA 1.674 57.722 56.048 -0.001 0.000 1.315 90 H CB 0.135 29.959 29.762 0.103 0.000 1.382 90 H HN 0.172 nan 8.280 nan 0.000 0.523 91 R N -0.085 120.297 120.500 -0.197 0.000 2.092 91 R HA -0.112 4.227 4.340 -0.001 0.000 0.231 91 R C 2.481 178.609 176.300 -0.286 0.000 1.119 91 R CA 0.966 56.914 56.100 -0.253 0.000 0.970 91 R CB -0.239 29.972 30.300 -0.149 0.000 0.864 91 R HN 0.218 nan 8.270 nan 0.000 0.440 92 L N 0.949 121.974 121.223 -0.329 0.000 1.994 92 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 92 L C 2.121 178.719 176.870 -0.453 0.000 1.071 92 L CA 1.594 56.210 54.840 -0.374 0.000 0.745 92 L CB -0.395 41.345 42.059 -0.532 0.000 0.892 92 L HN -0.114 nan 8.230 nan 0.000 0.431 93 V N -0.218 119.336 119.914 -0.599 0.000 2.324 93 V HA -0.345 3.775 4.120 -0.001 0.000 0.250 93 V C 2.549 178.319 176.094 -0.540 0.000 1.060 93 V CA 2.305 64.308 62.300 -0.496 0.000 1.042 93 V CB -0.816 30.837 31.823 -0.282 0.000 0.650 93 V HN 0.478 nan 8.190 nan 0.000 0.450 94 K N -1.257 118.797 120.400 -0.576 0.000 2.167 94 K HA -0.117 4.203 4.320 -0.001 0.000 0.203 94 K C 2.157 178.539 176.600 -0.364 0.000 1.052 94 K CA 1.277 57.226 56.287 -0.563 0.000 0.956 94 K CB -0.265 31.973 32.500 -0.438 0.000 0.735 94 K HN 0.556 nan 8.250 nan 0.000 0.451 95 Y N 2.181 122.244 120.300 -0.395 0.000 2.163 95 Y HA -0.249 4.300 4.550 -0.001 0.000 0.288 95 Y C 2.510 178.205 175.900 -0.342 0.000 1.136 95 Y CA 2.029 59.936 58.100 -0.321 0.000 1.147 95 Y CB -0.633 37.659 38.460 -0.280 0.000 0.987 95 Y HN 0.129 nan 8.280 nan 0.000 0.509 96 T N -1.372 112.896 114.554 -0.477 0.000 2.777 96 T HA -0.187 4.162 4.350 -0.001 0.000 0.266 96 T C 1.959 176.333 174.700 -0.544 0.000 1.040 96 T CA 1.673 63.431 62.100 -0.570 0.000 1.141 96 T CB -0.948 67.665 68.868 -0.424 0.000 0.868 96 T HN 0.402 nan 8.240 nan 0.000 0.444 97 L N 0.252 121.173 121.223 -0.504 0.000 2.362 97 L HA 0.030 4.370 4.340 -0.001 0.000 0.219 97 L C 2.993 179.614 176.870 -0.416 0.000 1.134 97 L CA 0.977 55.528 54.840 -0.483 0.000 0.807 97 L CB -0.422 41.286 42.059 -0.585 0.000 0.927 97 L HN 0.308 nan 8.230 nan 0.000 0.447 98 Q N -0.301 119.252 119.800 -0.411 0.000 2.204 98 Q HA -0.079 4.261 4.340 -0.001 0.000 0.198 98 Q C 1.609 177.396 176.000 -0.355 0.000 0.946 98 Q CA 0.823 56.432 55.803 -0.323 0.000 0.859 98 Q CB 0.351 28.931 28.738 -0.262 0.000 0.946 98 Q HN 0.135 nan 8.270 nan 0.000 0.474 99 E N -0.504 119.386 120.200 -0.518 0.000 2.365 99 E HA 0.101 4.450 4.350 -0.001 0.000 0.188 99 E C 0.226 176.510 176.600 -0.526 0.000 1.102 99 E CA 0.508 56.574 56.400 -0.556 0.000 0.927 99 E CB -0.112 29.077 29.700 -0.851 0.000 1.073 99 E HN 0.516 nan 8.360 nan 0.000 0.467 100 G N 1.369 109.913 108.800 -0.427 0.000 2.153 100 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.252 100 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.252 100 G C 0.361 174.985 174.900 -0.459 0.000 0.994 100 G CA 0.448 45.332 45.100 -0.360 0.000 0.698 100 G HN 0.269 nan 8.290 nan 0.000 0.521 101 M N 1.465 120.715 119.600 -0.584 0.000 2.158 101 M HA 0.292 4.771 4.480 -0.001 0.000 0.326 101 M C -2.402 173.660 176.300 -0.397 0.000 1.014 101 M CA -1.721 53.223 55.300 -0.594 0.000 0.961 101 M CB 1.674 33.749 32.600 -0.874 0.000 1.327 101 M HN -0.060 nan 8.290 nan 0.000 0.393 102 P HA 0.435 nan 4.420 nan 0.000 0.274 102 P C 0.767 177.934 177.300 -0.221 0.000 1.246 102 P CA 0.339 63.152 63.100 -0.478 0.000 0.795 102 P CB 1.151 32.300 31.700 -0.918 0.000 1.006 103 G N -0.221 108.503 108.800 -0.127 0.000 2.797 103 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.195 103 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.195 103 G C 0.650 175.644 174.900 0.155 0.000 1.026 103 G CA -0.123 45.104 45.100 0.211 0.000 0.759 103 G HN 0.442 nan 8.290 nan 0.000 0.475 104 L N 2.201 123.440 121.223 0.027 0.000 2.585 104 L HA 0.164 4.504 4.340 -0.001 0.000 0.226 104 L C 2.782 179.707 176.870 0.092 0.000 1.113 104 L CA 0.913 55.788 54.840 0.058 0.000 0.876 104 L CB -0.057 41.962 42.059 -0.066 0.000 1.072 104 L HN 0.481 nan 8.230 nan 0.000 0.468 105 E N 0.924 121.166 120.200 0.070 0.000 2.108 105 E HA -0.310 4.039 4.350 -0.001 0.000 0.203 105 E C 1.126 177.877 176.600 0.252 0.000 1.022 105 E CA 2.162 58.665 56.400 0.172 0.000 0.823 105 E CB -0.852 28.953 29.700 0.175 0.000 0.744 105 E HN 0.422 nan 8.360 nan 0.000 0.456 106 N N 0.615 119.449 118.700 0.223 0.000 2.513 106 N HA -0.072 4.667 4.740 -0.001 0.000 0.187 106 N C 1.355 177.020 175.510 0.258 0.000 1.056 106 N CA 0.956 54.132 53.050 0.210 0.000 0.907 106 N CB -0.206 38.401 38.487 0.200 0.000 0.954 106 N HN 0.270 nan 8.380 nan 0.000 0.445 107 L N -0.627 120.765 121.223 0.281 0.000 2.700 107 L HA 0.377 4.716 4.340 -0.001 0.000 0.234 107 L C 0.461 177.595 176.870 0.441 0.000 1.156 107 L CA -0.528 54.513 54.840 0.335 0.000 0.946 107 L CB -0.037 42.265 42.059 0.405 0.000 1.216 107 L HN 0.003 nan 8.230 nan 0.000 0.493 108 A N 0.223 123.274 122.820 0.384 0.000 2.462 108 A HA 0.327 4.646 4.320 -0.001 0.000 0.243 108 A C 1.199 178.937 177.584 0.257 0.000 1.076 108 A CA -0.077 52.234 52.037 0.457 0.000 0.773 108 A CB 0.140 19.517 19.000 0.629 0.000 1.010 108 A HN 0.433 nan 8.150 nan 0.000 0.493 109 L N 0.273 121.567 121.223 0.119 0.000 4.759 109 L HA -0.194 4.145 4.340 -0.001 0.000 0.419 109 L C -0.008 176.876 176.870 0.023 0.000 1.093 109 L CA -0.110 54.612 54.840 -0.195 0.000 1.037 109 L CB -1.855 40.046 42.059 -0.264 0.000 2.095 109 L HN 0.704 nan 8.230 nan 0.000 0.739 110 I N 1.974 122.644 120.570 0.167 0.000 2.556 110 I HA 0.138 4.307 4.170 -0.001 0.000 0.284 110 I C -1.301 174.893 176.117 0.128 0.000 1.114 110 I CA -1.256 60.101 61.300 0.095 0.000 1.418 110 I CB 0.466 38.476 38.000 0.016 0.000 1.394 110 I HN -0.136 nan 8.210 nan 0.000 0.552 111 P HA 0.454 nan 4.420 nan 0.000 0.277 111 P C 0.038 177.366 177.300 0.047 0.000 1.271 111 P CA 0.059 63.196 63.100 0.061 0.000 0.795 111 P CB 0.866 32.573 31.700 0.011 0.000 1.101 112 G N -1.673 107.169 108.800 0.069 0.000 2.566 112 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.599 112 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.599 112 G C -1.097 173.874 174.900 0.117 0.000 1.292 112 G CA -0.729 44.406 45.100 0.059 0.000 0.922 112 G HN 0.698 nan 8.290 nan 0.000 0.514 113 C N -0.810 118.542 119.300 0.087 0.000 2.365 113 C HA 0.578 5.037 4.460 -0.001 0.000 0.349 113 C C 2.243 177.314 174.990 0.135 0.000 1.191 113 C CA 0.054 59.139 59.018 0.112 0.000 2.114 113 C CB 1.202 28.985 27.740 0.071 0.000 2.367 113 C HN 0.801 nan 8.230 nan 0.000 0.530 114 V N 2.552 122.585 119.914 0.200 0.000 2.469 114 V HA -0.126 3.993 4.120 -0.001 0.000 0.251 114 V C 2.364 178.509 176.094 0.085 0.000 1.064 114 V CA 2.607 65.065 62.300 0.264 0.000 1.066 114 V CB -1.179 30.785 31.823 0.234 0.000 0.667 114 V HN 1.175 nan 8.190 nan 0.000 0.461 115 G N -1.465 107.350 108.800 0.025 0.000 2.470 115 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.220 115 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.220 115 G C 1.839 176.685 174.900 -0.091 0.000 1.121 115 G CA 1.080 46.155 45.100 -0.042 0.000 0.766 115 G HN 0.484 nan 8.290 nan 0.000 0.553 116 S N 0.562 116.218 115.700 -0.072 0.000 2.387 116 S HA -0.106 4.363 4.470 -0.001 0.000 0.226 116 S C 2.816 177.330 174.600 -0.144 0.000 1.026 116 S CA 1.484 59.623 58.200 -0.102 0.000 0.972 116 S CB -0.269 62.882 63.200 -0.081 0.000 0.814 116 S HN 0.632 nan 8.310 nan 0.000 0.477 117 S N 2.143 117.727 115.700 -0.194 0.000 2.383 117 S HA -0.026 4.443 4.470 -0.001 0.000 0.229 117 S C -0.818 173.671 174.600 -0.185 0.000 1.030 117 S CA 1.139 59.154 58.200 -0.309 0.000 1.002 117 S CB -1.893 60.957 63.200 -0.583 0.000 0.829 117 S HN 0.418 nan 8.310 nan 0.000 0.467 118 P HA 0.074 nan 4.420 nan 0.000 0.222 118 P C 1.447 178.892 177.300 0.242 0.000 1.147 118 P CA 0.742 63.953 63.100 0.185 0.000 0.790 118 P CB -0.217 31.628 31.700 0.242 0.000 0.780 119 I N -0.148 120.449 120.570 0.046 0.000 2.193 119 I HA -0.184 3.986 4.170 -0.001 0.000 0.240 119 I C 2.044 178.193 176.117 0.053 0.000 1.084 119 I CA 1.354 62.705 61.300 0.085 0.000 1.365 119 I CB -0.637 37.348 38.000 -0.026 0.000 1.064 119 I HN 0.009 nan 8.210 nan 0.000 0.410 120 Q N 0.408 120.178 119.800 -0.049 0.000 2.319 120 Q HA 0.044 4.384 4.340 -0.001 0.000 0.202 120 Q C 0.036 175.949 176.000 -0.145 0.000 0.896 120 Q CA -0.056 55.684 55.803 -0.105 0.000 0.942 120 Q CB -0.642 28.005 28.738 -0.153 0.000 1.083 120 Q HN 0.454 nan 8.270 nan 0.000 0.510 121 N N 1.727 120.339 118.700 -0.146 0.000 2.681 121 N HA -0.183 4.556 4.740 -0.001 0.000 0.259 121 N C -0.551 174.781 175.510 -0.297 0.000 1.066 121 N CA 0.281 53.173 53.050 -0.264 0.000 0.717 121 N CB -1.675 36.667 38.487 -0.241 0.000 0.885 121 N HN 0.573 nan 8.380 nan 0.000 0.547 122 I N -1.054 119.318 120.570 -0.330 0.000 2.906 122 I HA 0.297 4.466 4.170 -0.001 0.000 0.301 122 I C 1.194 177.149 176.117 -0.270 0.000 1.221 122 I CA 0.503 61.606 61.300 -0.329 0.000 1.435 122 I CB 0.172 37.893 38.000 -0.465 0.000 1.345 122 I HN 0.351 nan 8.210 nan 0.000 0.558 123 G N 4.175 112.844 108.800 -0.217 0.000 2.482 123 G HA2 0.862 4.821 3.960 -0.001 0.000 0.317 123 G HA3 0.862 4.821 3.960 -0.001 0.000 0.317 123 G C -1.269 173.529 174.900 -0.169 0.000 1.241 123 G CA -0.446 44.551 45.100 -0.171 0.000 0.967 123 G HN 1.227 nan 8.290 nan 0.000 0.482 124 A N 0.215 122.923 122.820 -0.186 0.000 2.583 124 A HA 0.560 4.879 4.320 -0.001 0.000 0.298 124 A C -0.487 176.932 177.584 -0.276 0.000 1.055 124 A CA -0.660 51.223 52.037 -0.258 0.000 0.714 124 A CB 0.057 19.050 19.000 -0.011 0.000 1.277 124 A HN 1.648 nan 8.150 nan 0.000 0.406 125 Y N 0.382 120.443 120.300 -0.398 0.000 3.978 125 Y HA -0.219 4.330 4.550 -0.001 0.000 0.219 125 Y C 1.821 177.452 175.900 -0.448 0.000 1.153 125 Y CA 2.374 60.232 58.100 -0.404 0.000 1.718 125 Y CB -1.383 37.014 38.460 -0.105 0.000 1.541 125 Y HN 2.668 nan 8.280 nan 0.000 0.640 126 G N -2.290 106.093 108.800 -0.696 0.000 2.397 126 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.211 126 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.211 126 G C 0.086 174.891 174.900 -0.158 0.000 1.077 126 G CA 0.047 44.936 45.100 -0.351 0.000 0.649 126 G HN 1.261 nan 8.290 nan 0.000 0.511 127 V N -0.514 119.350 119.914 -0.083 0.000 2.607 127 V HA 0.829 4.948 4.120 -0.001 0.000 0.289 127 V C -0.066 175.983 176.094 -0.075 0.000 1.053 127 V CA -0.688 61.589 62.300 -0.039 0.000 0.996 127 V CB 1.688 33.530 31.823 0.032 0.000 0.995 127 V HN 0.439 nan 8.190 nan 0.000 0.476 128 E N 2.021 122.171 120.200 -0.083 0.000 2.263 128 E HA 0.365 4.715 4.350 -0.001 0.000 0.264 128 E C 0.361 176.855 176.600 -0.176 0.000 0.923 128 E CA -0.905 55.411 56.400 -0.140 0.000 0.802 128 E CB 2.463 32.076 29.700 -0.145 0.000 1.228 128 E HN 0.686 nan 8.360 nan 0.000 0.417 129 L N 2.273 123.334 121.223 -0.270 0.000 2.021 129 L HA -0.305 4.034 4.340 -0.001 0.000 0.215 129 L C 2.532 179.218 176.870 -0.307 0.000 1.074 129 L CA 2.160 56.830 54.840 -0.283 0.000 0.760 129 L CB -0.467 41.359 42.059 -0.388 0.000 0.889 129 L HN 0.717 nan 8.230 nan 0.000 0.433 130 Q N -0.479 118.972 119.800 -0.581 0.000 2.250 130 Q HA -0.369 3.971 4.340 -0.001 0.000 0.215 130 Q C 2.386 178.309 176.000 -0.129 0.000 1.002 130 Q CA 2.542 58.028 55.803 -0.529 0.000 0.910 130 Q CB -0.368 28.039 28.738 -0.552 0.000 0.939 130 Q HN 0.589 nan 8.270 nan 0.000 0.416 131 R N 0.049 120.495 120.500 -0.090 0.000 2.120 131 R HA -0.123 4.216 4.340 -0.001 0.000 0.234 131 R C 1.733 178.042 176.300 0.016 0.000 1.123 131 R CA 1.667 57.759 56.100 -0.012 0.000 0.975 131 R CB 0.052 30.349 30.300 -0.005 0.000 0.866 131 R HN 0.360 nan 8.270 nan 0.000 0.446 132 V N -2.374 117.548 119.914 0.014 0.000 3.276 132 V HA 0.256 4.375 4.120 -0.001 0.000 0.319 132 V C 0.177 176.285 176.094 0.024 0.000 1.427 132 V CA -0.812 61.506 62.300 0.030 0.000 1.102 132 V CB -0.261 31.601 31.823 0.065 0.000 1.020 132 V HN 0.282 nan 8.190 nan 0.000 0.456 133 C N 1.728 121.049 119.300 0.035 0.000 2.246 133 C HA 0.836 5.296 4.460 -0.001 0.000 0.329 133 C C 1.837 176.889 174.990 0.103 0.000 1.221 133 C CA 0.370 59.430 59.018 0.070 0.000 1.697 133 C CB 0.263 28.090 27.740 0.145 0.000 2.312 133 C HN 0.688 nan 8.230 nan 0.000 0.509 134 A N 4.957 127.792 122.820 0.025 0.000 1.840 134 A HA 0.286 4.606 4.320 -0.001 0.000 0.214 134 A C 0.406 178.111 177.584 0.202 0.000 1.198 134 A CA 1.659 53.771 52.037 0.124 0.000 0.608 134 A CB -0.307 18.806 19.000 0.188 0.000 0.839 134 A HN 1.344 nan 8.150 nan 0.000 0.443 135 Y N -4.833 115.587 120.300 0.199 0.000 2.656 135 Y HA 0.674 5.223 4.550 -0.001 0.000 0.334 135 Y C -1.261 174.744 175.900 0.175 0.000 1.179 135 Y CA -1.805 56.395 58.100 0.168 0.000 1.050 135 Y CB 0.908 39.461 38.460 0.155 0.000 1.308 135 Y HN -0.053 nan 8.280 nan 0.000 0.456 136 V N 2.134 122.239 119.914 0.318 0.000 2.531 136 V HA 0.349 4.469 4.120 -0.001 0.000 0.301 136 V C -1.284 175.016 176.094 0.343 0.000 1.034 136 V CA -0.751 61.706 62.300 0.261 0.000 0.865 136 V CB 1.752 33.713 31.823 0.230 0.000 0.995 136 V HN 0.773 nan 8.190 nan 0.000 0.424 137 D N 3.359 123.951 120.400 0.321 0.000 2.317 137 D HA 0.575 5.215 4.640 -0.001 0.000 0.234 137 D C -0.129 176.288 176.300 0.195 0.000 1.112 137 D CA 0.191 54.358 54.000 0.278 0.000 0.840 137 D CB 1.778 42.767 40.800 0.316 0.000 1.078 137 D HN 0.669 nan 8.370 nan 0.000 0.486 138 S N -0.078 115.756 115.700 0.224 0.000 2.569 138 S HA 0.687 5.157 4.470 -0.001 0.000 0.280 138 S C -0.428 174.330 174.600 0.265 0.000 1.111 138 S CA -0.945 57.402 58.200 0.244 0.000 0.887 138 S CB 1.582 65.001 63.200 0.364 0.000 1.095 138 S HN 0.117 nan 8.310 nan 0.000 0.476 139 V N 0.196 120.201 119.914 0.151 0.000 2.427 139 V HA 0.491 4.610 4.120 -0.001 0.000 0.286 139 V C 0.344 176.306 176.094 -0.220 0.000 1.034 139 V CA -0.799 61.506 62.300 0.008 0.000 0.893 139 V CB 0.987 32.763 31.823 -0.079 0.000 0.982 139 V HN 1.061 nan 8.190 nan 0.000 0.452 140 E N 2.901 122.858 120.200 -0.405 0.000 2.081 140 E HA 0.167 4.516 4.350 -0.001 0.000 0.270 140 E C 0.716 176.943 176.600 -0.621 0.000 1.180 140 E CA -0.189 55.690 56.400 -0.869 0.000 0.926 140 E CB 0.494 29.788 29.700 -0.677 0.000 1.035 140 E HN 0.722 nan 8.360 nan 0.000 0.418 141 L N 3.735 124.488 121.223 -0.783 0.000 2.187 141 L HA -0.200 4.139 4.340 -0.001 0.000 0.213 141 L C 2.033 178.323 176.870 -0.967 0.000 1.100 141 L CA 1.261 55.474 54.840 -1.045 0.000 0.765 141 L CB -0.242 40.715 42.059 -1.836 0.000 0.904 141 L HN 0.573 nan 8.230 nan 0.000 0.437 142 A N -1.581 120.859 122.820 -0.632 0.000 2.251 142 A HA 0.073 4.392 4.320 -0.001 0.000 0.209 142 A C 1.580 179.099 177.584 -0.107 0.000 1.187 142 A CA 1.051 52.980 52.037 -0.180 0.000 0.823 142 A CB -0.285 18.680 19.000 -0.058 0.000 0.846 142 A HN 0.386 nan 8.150 nan 0.000 0.486 143 T N -3.487 110.962 114.554 -0.176 0.000 3.131 143 T HA 0.382 4.732 4.350 -0.001 0.000 0.283 143 T C 1.431 176.075 174.700 -0.094 0.000 0.906 143 T CA 0.618 62.653 62.100 -0.109 0.000 0.882 143 T CB 0.646 69.442 68.868 -0.120 0.000 1.208 143 T HN 1.262 nan 8.240 nan 0.000 0.561 144 G N 2.777 111.503 108.800 -0.123 0.000 2.396 144 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.242 144 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.242 144 G C 0.255 175.113 174.900 -0.071 0.000 1.069 144 G CA 0.443 45.496 45.100 -0.079 0.000 0.633 144 G HN 0.632 nan 8.290 nan 0.000 0.517 145 K N 1.638 121.993 120.400 -0.075 0.000 2.364 145 K HA 0.030 4.349 4.320 -0.001 0.000 0.265 145 K C 0.155 176.748 176.600 -0.012 0.000 1.189 145 K CA 0.514 56.773 56.287 -0.046 0.000 1.224 145 K CB 0.005 32.468 32.500 -0.062 0.000 0.813 145 K HN 0.447 nan 8.250 nan 0.000 0.490 146 Q N 2.171 121.984 119.800 0.023 0.000 2.297 146 Q HA 0.158 4.497 4.340 -0.001 0.000 0.267 146 Q C -0.787 175.274 176.000 0.102 0.000 1.006 146 Q CA -0.003 55.840 55.803 0.067 0.000 0.896 146 Q CB 1.509 30.282 28.738 0.057 0.000 1.186 146 Q HN 0.297 nan 8.270 nan 0.000 0.392 147 V N 3.880 123.898 119.914 0.174 0.000 2.376 147 V HA 0.351 4.471 4.120 -0.001 0.000 0.287 147 V C -0.420 175.772 176.094 0.163 0.000 1.015 147 V CA -0.752 61.660 62.300 0.187 0.000 0.834 147 V CB 1.536 33.564 31.823 0.342 0.000 1.001 147 V HN 0.647 nan 8.190 nan 0.000 0.428 148 R N 5.722 126.291 120.500 0.114 0.000 2.198 148 R HA 0.581 4.920 4.340 -0.001 0.000 0.339 148 R C -1.198 175.168 176.300 0.111 0.000 1.020 148 R CA -0.493 55.684 56.100 0.128 0.000 0.864 148 R CB 0.546 30.878 30.300 0.052 0.000 1.105 148 R HN 0.644 nan 8.270 nan 0.000 0.463 149 L N 4.040 125.347 121.223 0.140 0.000 2.312 149 L HA 0.361 4.701 4.340 -0.001 0.000 0.281 149 L C 0.588 177.532 176.870 0.124 0.000 1.070 149 L CA -0.540 54.346 54.840 0.076 0.000 0.805 149 L CB 1.798 43.865 42.059 0.014 0.000 1.174 149 L HN 0.723 nan 8.230 nan 0.000 0.434 150 T N -0.793 113.809 114.554 0.081 0.000 2.902 150 T HA 0.396 4.745 4.350 -0.001 0.000 0.280 150 T C 1.304 176.033 174.700 0.048 0.000 0.992 150 T CA -0.252 61.927 62.100 0.132 0.000 1.015 150 T CB 1.585 70.522 68.868 0.115 0.000 1.044 150 T HN 0.632 nan 8.240 nan 0.000 0.520 151 A N 0.633 123.512 122.820 0.098 0.000 2.067 151 A HA -0.238 4.081 4.320 -0.001 0.000 0.224 151 A C 2.255 179.803 177.584 -0.060 0.000 1.172 151 A CA 2.296 54.371 52.037 0.063 0.000 0.662 151 A CB -0.942 18.188 19.000 0.217 0.000 0.814 151 A HN 0.950 nan 8.150 nan 0.000 0.468 152 K N -0.378 120.001 120.400 -0.035 0.000 2.021 152 K HA -0.107 4.213 4.320 -0.001 0.000 0.205 152 K C 1.747 178.251 176.600 -0.160 0.000 1.047 152 K CA 1.284 57.532 56.287 -0.066 0.000 0.943 152 K CB -0.204 32.284 32.500 -0.020 0.000 0.725 152 K HN 0.605 nan 8.250 nan 0.000 0.439 153 E N 0.153 120.260 120.200 -0.155 0.000 2.401 153 E HA -0.166 4.184 4.350 -0.001 0.000 0.199 153 E C 1.827 178.212 176.600 -0.359 0.000 1.023 153 E CA 0.663 56.939 56.400 -0.207 0.000 0.859 153 E CB -0.145 29.472 29.700 -0.138 0.000 0.780 153 E HN 0.369 nan 8.360 nan 0.000 0.523 154 C N 0.267 119.296 119.300 -0.452 0.000 2.449 154 C HA 0.050 4.509 4.460 -0.001 0.000 0.283 154 C C 1.252 175.848 174.990 -0.657 0.000 1.453 154 C CA -0.142 58.465 59.018 -0.684 0.000 1.779 154 C CB -1.168 25.904 27.740 -1.114 0.000 1.779 154 C HN 0.487 nan 8.230 nan 0.000 0.546 155 R N -1.096 119.133 120.500 -0.452 0.000 3.416 155 R HA -0.175 4.165 4.340 -0.001 0.000 0.263 155 R C -0.707 175.535 176.300 -0.097 0.000 1.053 155 R CA -0.005 55.946 56.100 -0.248 0.000 0.705 155 R CB -1.883 28.258 30.300 -0.265 0.000 1.124 155 R HN 0.394 nan 8.270 nan 0.000 0.444 156 F N -0.488 119.444 119.950 -0.030 0.000 2.563 156 F HA 0.424 4.950 4.527 -0.001 0.000 0.363 156 F C 1.727 177.532 175.800 0.010 0.000 1.123 156 F CA 1.100 59.097 58.000 -0.004 0.000 1.307 156 F CB 0.768 39.770 39.000 0.004 0.000 1.115 156 F HN 0.240 nan 8.300 nan 0.000 0.592 157 G N 1.122 110.061 108.800 0.233 0.000 2.827 157 G HA2 0.346 4.306 3.960 -0.001 0.000 0.296 157 G HA3 0.346 4.306 3.960 -0.001 0.000 0.296 157 G C -2.101 172.877 174.900 0.131 0.000 1.362 157 G CA -0.803 44.390 45.100 0.155 0.000 0.809 157 G HN 0.407 nan 8.290 nan 0.000 0.522 158 Y N 0.891 121.210 120.300 0.031 0.000 2.605 158 Y HA 0.382 4.931 4.550 -0.001 0.000 0.336 158 Y C 1.305 177.206 175.900 0.002 0.000 1.111 158 Y CA -0.054 58.047 58.100 0.002 0.000 1.422 158 Y CB 0.438 38.902 38.460 0.007 0.000 1.193 158 Y HN 0.629 nan 8.280 nan 0.000 0.526 159 R N 2.539 122.713 120.500 -0.544 0.000 3.641 159 R HA -0.250 4.089 4.340 -0.001 0.000 0.286 159 R C -1.698 174.484 176.300 -0.197 0.000 1.153 159 R CA 1.324 57.143 56.100 -0.469 0.000 0.775 159 R CB -1.806 28.077 30.300 -0.694 0.000 1.215 159 R HN 0.803 nan 8.270 nan 0.000 0.474 160 D N -1.597 118.763 120.400 -0.067 0.000 2.756 160 D HA 0.712 5.351 4.640 -0.001 0.000 0.226 160 D C -0.956 175.434 176.300 0.150 0.000 1.186 160 D CA 0.375 54.393 54.000 0.030 0.000 0.845 160 D CB 1.546 42.391 40.800 0.074 0.000 1.610 160 D HN 0.077 nan 8.370 nan 0.000 0.465 161 S N 1.332 117.117 115.700 0.141 0.000 2.643 161 S HA 0.310 4.779 4.470 -0.001 0.000 0.270 161 S C 0.701 175.325 174.600 0.041 0.000 1.166 161 S CA -0.834 57.450 58.200 0.140 0.000 0.815 161 S CB 0.470 63.837 63.200 0.278 0.000 1.139 161 S HN 0.483 nan 8.310 nan 0.000 0.472 162 I N 0.071 120.507 120.570 -0.223 0.000 2.335 162 I HA -0.071 4.099 4.170 -0.001 0.000 0.251 162 I C 1.167 177.111 176.117 -0.288 0.000 1.129 162 I CA 1.539 62.587 61.300 -0.419 0.000 1.402 162 I CB -0.196 37.264 38.000 -0.900 0.000 1.069 162 I HN 0.680 nan 8.210 nan 0.000 0.424 163 F N 0.810 120.740 119.950 -0.034 0.000 2.604 163 F HA -0.027 4.499 4.527 -0.001 0.000 0.298 163 F C 2.192 178.012 175.800 0.033 0.000 1.131 163 F CA 0.698 58.733 58.000 0.057 0.000 1.457 163 F CB -0.498 38.538 39.000 0.061 0.000 1.095 163 F HN -0.088 nan 8.300 nan 0.000 0.574 164 K N -0.768 119.701 120.400 0.114 0.000 2.365 164 K HA -0.048 4.272 4.320 -0.001 0.000 0.197 164 K C 0.813 177.299 176.600 -0.189 0.000 1.042 164 K CA 1.073 57.292 56.287 -0.113 0.000 0.987 164 K CB 0.001 32.309 32.500 -0.321 0.000 0.779 164 K HN 0.407 nan 8.250 nan 0.000 0.484 165 H N -2.592 116.499 119.070 0.034 0.000 2.237 165 H HA 0.173 4.729 4.556 -0.001 0.000 0.187 165 H C 1.229 176.589 175.328 0.054 0.000 0.879 165 H CA -0.237 55.833 56.048 0.036 0.000 0.932 165 H CB -0.115 29.650 29.762 0.005 0.000 1.159 165 H HN -0.041 nan 8.280 nan 0.000 0.388 166 E N -0.085 120.210 120.200 0.159 0.000 2.112 166 E HA -0.033 4.317 4.350 -0.001 0.000 0.190 166 E C 0.445 177.275 176.600 0.383 0.000 0.979 166 E CA 0.891 57.376 56.400 0.142 0.000 0.814 166 E CB 0.236 29.899 29.700 -0.062 0.000 0.762 166 E HN 0.321 nan 8.360 nan 0.000 0.460 167 Y N 0.663 121.020 120.300 0.095 0.000 2.467 167 Y HA 0.093 4.642 4.550 -0.001 0.000 0.250 167 Y C 1.760 177.855 175.900 0.325 0.000 1.155 167 Y CA -0.010 58.220 58.100 0.216 0.000 1.249 167 Y CB -0.221 38.261 38.460 0.037 0.000 1.146 167 Y HN 0.150 nan 8.280 nan 0.000 0.524 168 Q N -0.043 119.996 119.800 0.398 0.000 2.014 168 Q HA -0.160 4.179 4.340 -0.001 0.000 0.207 168 Q C -0.208 175.959 176.000 0.280 0.000 0.993 168 Q CA 1.831 57.828 55.803 0.324 0.000 0.850 168 Q CB -0.400 28.468 28.738 0.217 0.000 0.916 168 Q HN 0.118 nan 8.270 nan 0.000 0.417 169 D N 0.350 120.896 120.400 0.243 0.000 2.767 169 D HA 0.245 4.885 4.640 -0.001 0.000 0.241 169 D C 0.200 176.612 176.300 0.187 0.000 1.187 169 D CA 0.027 54.162 54.000 0.224 0.000 0.999 169 D CB 0.724 41.652 40.800 0.214 0.000 1.042 169 D HN 0.292 nan 8.370 nan 0.000 0.510 170 R N -0.348 120.229 120.500 0.128 0.000 3.262 170 R HA 0.091 4.430 4.340 -0.001 0.000 0.076 170 R C -0.198 175.859 176.300 -0.405 0.000 0.789 170 R CA -0.076 55.970 56.100 -0.090 0.000 2.301 170 R CB 0.673 30.966 30.300 -0.012 0.000 1.525 170 R HN 0.019 nan 8.270 nan 0.000 0.473 171 F N 0.927 120.854 119.950 -0.039 0.000 2.458 171 F HA 0.669 5.195 4.527 -0.001 0.000 0.330 171 F C -0.064 175.731 175.800 -0.008 0.000 1.082 171 F CA -0.851 57.140 58.000 -0.014 0.000 0.995 171 F CB 2.000 41.106 39.000 0.178 0.000 1.170 171 F HN -0.022 nan 8.300 nan 0.000 0.478 172 A N 3.977 126.864 122.820 0.112 0.000 2.335 172 A HA 0.682 5.002 4.320 -0.001 0.000 0.304 172 A C -0.741 176.858 177.584 0.025 0.000 1.118 172 A CA -0.601 51.447 52.037 0.019 0.000 0.757 172 A CB 0.394 19.353 19.000 -0.069 0.000 1.188 172 A HN 0.714 nan 8.150 nan 0.000 0.460 173 I N 3.329 123.862 120.570 -0.061 0.000 2.471 173 I HA 0.151 4.320 4.170 -0.001 0.000 0.286 173 I C 1.256 177.359 176.117 -0.024 0.000 1.079 173 I CA 0.050 61.302 61.300 -0.080 0.000 1.398 173 I CB 1.355 39.212 38.000 -0.239 0.000 1.403 173 I HN 0.603 nan 8.210 nan 0.000 0.530 174 V N 2.784 122.710 119.914 0.020 0.000 3.612 174 V HA 0.638 4.757 4.120 -0.001 0.000 0.268 174 V C 0.463 176.577 176.094 0.034 0.000 1.365 174 V CA 0.301 62.620 62.300 0.032 0.000 1.044 174 V CB 0.259 32.114 31.823 0.053 0.000 0.820 174 V HN 0.727 nan 8.190 nan 0.000 0.444 175 A N -0.282 122.559 122.820 0.036 0.000 2.604 175 A HA 0.826 5.146 4.320 -0.001 0.000 0.295 175 A C -1.309 176.246 177.584 -0.049 0.000 1.067 175 A CA -0.382 51.628 52.037 -0.045 0.000 0.683 175 A CB 2.082 21.031 19.000 -0.085 0.000 1.281 175 A HN 0.514 nan 8.150 nan 0.000 0.407 176 V N 0.388 120.212 119.914 -0.150 0.000 2.604 176 V HA 0.725 4.844 4.120 -0.001 0.000 0.305 176 V C 0.660 176.594 176.094 -0.266 0.000 1.043 176 V CA -0.089 62.136 62.300 -0.125 0.000 0.888 176 V CB 2.035 33.840 31.823 -0.031 0.000 0.995 176 V HN 1.407 nan 8.190 nan 0.000 0.429 177 G N 4.558 113.038 108.800 -0.535 0.000 2.428 177 G HA2 0.608 4.567 3.960 -0.001 0.000 0.320 177 G HA3 0.608 4.567 3.960 -0.001 0.000 0.320 177 G C -0.693 173.984 174.900 -0.373 0.000 1.098 177 G CA -0.370 44.251 45.100 -0.797 0.000 0.984 177 G HN 0.563 nan 8.290 nan 0.000 0.444 178 L N 2.162 123.318 121.223 -0.112 0.000 2.312 178 L HA 0.515 4.854 4.340 -0.001 0.000 0.281 178 L C 0.732 177.553 176.870 -0.080 0.000 1.070 178 L CA -0.815 53.996 54.840 -0.049 0.000 0.805 178 L CB 1.750 43.812 42.059 0.005 0.000 1.174 178 L HN 0.395 nan 8.230 nan 0.000 0.434 179 R N 4.597 125.005 120.500 -0.154 0.000 2.287 179 R HA 0.423 4.762 4.340 -0.001 0.000 0.316 179 R C -1.260 174.927 176.300 -0.188 0.000 1.050 179 R CA -0.551 55.309 56.100 -0.400 0.000 0.983 179 R CB 0.515 30.521 30.300 -0.491 0.000 1.140 179 R HN 0.627 nan 8.270 nan 0.000 0.528 180 L N 7.151 128.326 121.223 -0.080 0.000 2.268 180 L HA 0.373 4.713 4.340 -0.001 0.000 0.289 180 L C -1.953 175.009 176.870 0.153 0.000 1.064 180 L CA -2.148 52.734 54.840 0.070 0.000 0.824 180 L CB 1.222 43.343 42.059 0.105 0.000 1.202 180 L HN 0.369 nan 8.230 nan 0.000 0.433 181 P HA 0.043 nan 4.420 nan 0.000 0.268 181 P C 0.098 177.495 177.300 0.160 0.000 1.205 181 P CA -0.125 63.035 63.100 0.101 0.000 0.771 181 P CB 0.881 32.633 31.700 0.087 0.000 0.858 182 K N 0.725 121.151 120.400 0.042 0.000 2.211 182 K HA -0.085 4.234 4.320 -0.001 0.000 0.203 182 K C 0.886 177.555 176.600 0.115 0.000 1.050 182 K CA 0.976 57.280 56.287 0.028 0.000 0.945 182 K CB 0.175 32.563 32.500 -0.188 0.000 0.732 182 K HN 0.532 nan 8.250 nan 0.000 0.451 183 E N 0.667 120.931 120.200 0.108 0.000 2.046 183 E HA -0.005 4.344 4.350 -0.001 0.000 0.279 183 E C -1.414 175.307 176.600 0.200 0.000 0.989 183 E CA -0.608 55.873 56.400 0.135 0.000 0.798 183 E CB 0.425 30.170 29.700 0.075 0.000 1.086 183 E HN 0.065 nan 8.360 nan 0.000 0.399 184 W N 5.019 126.347 121.300 0.047 0.000 2.446 184 W HA 0.052 4.712 4.660 -0.000 0.000 0.316 184 W C -0.428 176.111 176.519 0.034 0.000 1.376 184 W CA -0.238 57.133 57.345 0.043 0.000 1.300 184 W CB 0.416 29.903 29.460 0.045 0.000 1.351 184 W HN 0.426 nan 8.180 nan 0.000 0.530 185 Q N 8.519 128.120 119.800 -0.332 0.000 2.337 185 Q HA 0.204 4.544 4.340 -0.001 0.000 0.255 185 Q C -1.873 173.531 176.000 -0.993 0.000 0.997 185 Q CA -1.849 53.664 55.803 -0.484 0.000 0.925 185 Q CB 0.601 29.200 28.738 -0.232 0.000 1.212 185 Q HN 0.221 nan 8.270 nan 0.000 0.436 186 P HA 0.008 nan 4.420 nan 0.000 0.271 186 P C -0.689 176.359 177.300 -0.419 0.000 1.226 186 P CA -0.125 62.282 63.100 -1.155 0.000 0.765 186 P CB 0.712 31.821 31.700 -0.985 0.000 0.835 187 V N 5.636 125.443 119.914 -0.179 0.000 2.284 187 V HA 0.057 4.176 4.120 -0.001 0.000 0.260 187 V C 0.817 176.928 176.094 0.029 0.000 1.084 187 V CA -0.018 62.255 62.300 -0.045 0.000 0.894 187 V CB 0.107 31.939 31.823 0.015 0.000 1.119 187 V HN 0.369 nan 8.190 nan 0.000 0.484 188 L N 4.057 125.287 121.223 0.011 0.000 3.001 188 L HA 0.224 4.563 4.340 -0.001 0.000 0.234 188 L C 1.741 178.668 176.870 0.094 0.000 1.321 188 L CA 0.871 55.744 54.840 0.055 0.000 1.138 188 L CB 0.030 42.102 42.059 0.021 0.000 1.503 188 L HN 0.632 nan 8.230 nan 0.000 0.487 189 T N -1.449 113.190 114.554 0.143 0.000 3.044 189 T HA 0.077 4.427 4.350 -0.001 0.000 0.255 189 T C 0.382 175.262 174.700 0.299 0.000 1.073 189 T CA 0.598 62.814 62.100 0.194 0.000 1.125 189 T CB 0.081 69.070 68.868 0.201 0.000 0.908 189 T HN 0.013 nan 8.240 nan 0.000 0.480 190 Y N 0.560 120.904 120.300 0.073 0.000 2.457 190 Y HA 0.581 5.131 4.550 -0.001 0.000 0.333 190 Y C 1.388 177.395 175.900 0.178 0.000 1.119 190 Y CA -0.743 57.398 58.100 0.068 0.000 1.143 190 Y CB 0.911 39.338 38.460 -0.056 0.000 1.230 190 Y HN 0.359 nan 8.280 nan 0.000 0.469 191 G N 1.932 110.917 108.800 0.309 0.000 2.614 191 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.303 191 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.303 191 G C 0.550 175.561 174.900 0.184 0.000 1.270 191 G CA 0.648 45.907 45.100 0.264 0.000 0.988 191 G HN 0.633 nan 8.290 nan 0.000 0.551 192 D N 0.720 121.214 120.400 0.157 0.000 2.378 192 D HA 0.023 4.663 4.640 -0.001 0.000 0.222 192 D C 2.516 178.859 176.300 0.072 0.000 0.980 192 D CA 0.722 54.780 54.000 0.097 0.000 0.907 192 D CB -0.113 40.738 40.800 0.086 0.000 0.899 192 D HN 0.403 nan 8.370 nan 0.000 0.527 193 L N 0.845 122.122 121.223 0.089 0.000 2.275 193 L HA -0.098 4.242 4.340 -0.001 0.000 0.215 193 L C 2.489 179.406 176.870 0.079 0.000 1.119 193 L CA 1.217 56.102 54.840 0.076 0.000 0.790 193 L CB -0.851 41.266 42.059 0.098 0.000 0.919 193 L HN 0.123 nan 8.230 nan 0.000 0.443 194 T N -2.672 111.937 114.554 0.091 0.000 2.833 194 T HA -0.200 4.150 4.350 -0.001 0.000 0.269 194 T C 1.859 176.588 174.700 0.047 0.000 1.054 194 T CA 0.746 62.887 62.100 0.068 0.000 1.135 194 T CB -0.316 68.594 68.868 0.069 0.000 0.869 194 T HN 0.277 nan 8.240 nan 0.000 0.466 195 R N 0.599 121.127 120.500 0.046 0.000 2.357 195 R HA 0.264 4.603 4.340 -0.001 0.000 0.202 195 R C 0.034 176.350 176.300 0.027 0.000 1.047 195 R CA 0.226 56.345 56.100 0.032 0.000 1.034 195 R CB -0.444 29.873 30.300 0.028 0.000 0.875 195 R HN 0.439 nan 8.270 nan 0.000 0.473 196 L N 1.044 122.286 121.223 0.032 0.000 2.282 196 L HA 0.194 4.534 4.340 -0.001 0.000 0.288 196 L C -0.289 176.596 176.870 0.026 0.000 1.033 196 L CA -0.913 53.946 54.840 0.032 0.000 0.807 196 L CB 1.238 43.322 42.059 0.043 0.000 1.209 196 L HN -0.100 nan 8.230 nan 0.000 0.423 197 D N 5.654 126.069 120.400 0.024 0.000 2.339 197 D HA 0.123 4.763 4.640 -0.001 0.000 0.256 197 D C -1.563 174.748 176.300 0.018 0.000 1.214 197 D CA -1.792 52.219 54.000 0.018 0.000 0.877 197 D CB 1.406 42.216 40.800 0.017 0.000 1.111 197 D HN 0.201 nan 8.370 nan 0.000 0.478 198 P HA -0.084 nan 4.420 nan 0.000 0.231 198 P C 0.892 178.195 177.300 0.005 0.000 1.158 198 P CA 0.937 64.030 63.100 -0.013 0.000 0.763 198 P CB -0.040 31.634 31.700 -0.042 0.000 0.805 199 T N -4.930 109.633 114.554 0.016 0.000 3.057 199 T HA 0.001 4.351 4.350 -0.001 0.000 0.254 199 T C 1.458 176.181 174.700 0.040 0.000 1.094 199 T CA 1.230 63.345 62.100 0.025 0.000 1.088 199 T CB -1.042 67.836 68.868 0.018 0.000 0.934 199 T HN 0.194 nan 8.240 nan 0.000 0.497 200 T N -1.030 113.549 114.554 0.043 0.000 3.023 200 T HA 0.359 4.708 4.350 -0.001 0.000 0.253 200 T C 0.450 175.193 174.700 0.072 0.000 1.038 200 T CA -0.364 61.765 62.100 0.049 0.000 0.962 200 T CB -0.111 68.779 68.868 0.035 0.000 1.018 200 T HN 0.187 nan 8.240 nan 0.000 0.521 201 V N 4.479 124.451 119.914 0.096 0.000 2.427 201 V HA 0.458 4.578 4.120 -0.001 0.000 0.268 201 V C 0.437 176.676 176.094 0.241 0.000 1.046 201 V CA -0.203 62.186 62.300 0.149 0.000 0.970 201 V CB 0.523 32.429 31.823 0.139 0.000 1.001 201 V HN 0.744 nan 8.190 nan 0.000 0.476 202 T N 5.767 120.426 114.554 0.175 0.000 2.882 202 T HA 0.444 4.794 4.350 -0.001 0.000 0.287 202 T C -1.544 173.187 174.700 0.053 0.000 0.992 202 T CA -1.830 60.342 62.100 0.120 0.000 1.076 202 T CB 1.423 70.311 68.868 0.033 0.000 0.961 202 T HN 0.486 nan 8.240 nan 0.000 0.490 203 P HA -0.237 nan 4.420 nan 0.000 0.220 203 P C 1.688 178.906 177.300 -0.138 0.000 1.155 203 P CA 1.312 64.102 63.100 -0.516 0.000 0.880 203 P CB 0.059 31.250 31.700 -0.848 0.000 0.790 204 Q N -0.273 119.479 119.800 -0.081 0.000 2.124 204 Q HA -0.203 4.136 4.340 -0.001 0.000 0.202 204 Q C 2.329 178.399 176.000 0.117 0.000 0.977 204 Q CA 1.765 57.601 55.803 0.055 0.000 0.850 204 Q CB -0.546 28.199 28.738 0.012 0.000 0.901 204 Q HN 0.608 nan 8.270 nan 0.000 0.429 205 Q N -0.270 119.573 119.800 0.072 0.000 2.311 205 Q HA -0.026 4.313 4.340 -0.001 0.000 0.203 205 Q C 1.873 177.915 176.000 0.070 0.000 0.954 205 Q CA 0.977 56.815 55.803 0.059 0.000 0.885 205 Q CB -0.087 28.679 28.738 0.047 0.000 0.963 205 Q HN 0.093 nan 8.270 nan 0.000 0.471 206 V N 1.017 121.009 119.914 0.130 0.000 2.270 206 V HA -0.222 3.897 4.120 -0.001 0.000 0.245 206 V C 2.138 178.303 176.094 0.117 0.000 1.043 206 V CA 1.866 64.254 62.300 0.147 0.000 1.014 206 V CB -0.979 31.009 31.823 0.275 0.000 0.645 206 V HN 0.387 nan 8.190 nan 0.000 0.447 207 F N 2.344 122.293 119.950 -0.001 0.000 2.091 207 F HA -0.238 4.288 4.527 -0.002 0.000 0.299 207 F C 2.319 178.110 175.800 -0.014 0.000 1.103 207 F CA 1.991 59.983 58.000 -0.012 0.000 1.228 207 F CB -0.721 38.260 39.000 -0.032 0.000 0.984 207 F HN 0.175 nan 8.300 nan 0.000 0.477 208 N N 0.910 119.499 118.700 -0.185 0.000 2.043 208 N HA -0.204 4.535 4.740 -0.001 0.000 0.193 208 N C 2.090 177.486 175.510 -0.190 0.000 1.037 208 N CA 1.865 54.759 53.050 -0.259 0.000 0.851 208 N CB -1.068 37.354 38.487 -0.108 0.000 1.027 208 N HN 0.447 nan 8.380 nan 0.000 0.422 209 A N 0.859 123.609 122.820 -0.115 0.000 1.908 209 A HA -0.091 4.228 4.320 -0.001 0.000 0.218 209 A C 2.584 180.080 177.584 -0.147 0.000 1.181 209 A CA 1.454 53.432 52.037 -0.097 0.000 0.627 209 A CB -0.794 18.165 19.000 -0.069 0.000 0.818 209 A HN 0.127 nan 8.150 nan 0.000 0.445 210 V N -0.927 118.840 119.914 -0.245 0.000 2.358 210 V HA -0.310 3.810 4.120 -0.001 0.000 0.246 210 V C 2.667 178.611 176.094 -0.250 0.000 1.047 210 V CA 1.993 64.056 62.300 -0.396 0.000 1.035 210 V CB -1.114 30.503 31.823 -0.344 0.000 0.658 210 V HN 0.718 nan 8.190 nan 0.000 0.452 211 C N -0.423 118.718 119.300 -0.266 0.000 2.432 211 C HA -0.204 4.256 4.460 -0.001 0.000 0.277 211 C C 2.774 177.687 174.990 -0.129 0.000 1.249 211 C CA 1.592 60.463 59.018 -0.245 0.000 1.725 211 C CB -1.195 26.293 27.740 -0.421 0.000 2.028 211 C HN 0.798 nan 8.230 nan 0.000 0.477 212 H N 0.383 119.349 119.070 -0.174 0.000 2.290 212 H HA -0.170 4.386 4.556 -0.002 0.000 0.298 212 H C 2.214 177.505 175.328 -0.062 0.000 1.087 212 H CA 2.291 58.277 56.048 -0.103 0.000 1.291 212 H CB -0.353 29.356 29.762 -0.088 0.000 1.369 212 H HN 0.357 nan 8.280 nan 0.000 0.492 213 M N 0.013 119.587 119.600 -0.043 0.000 2.088 213 M HA -0.264 4.216 4.480 -0.001 0.000 0.256 213 M C 2.573 178.856 176.300 -0.028 0.000 1.071 213 M CA 2.150 57.431 55.300 -0.032 0.000 1.097 213 M CB -0.281 32.349 32.600 0.050 0.000 1.315 213 M HN 0.356 nan 8.290 nan 0.000 0.406 214 R N -0.319 120.179 120.500 -0.003 0.000 2.070 214 R HA -0.134 4.206 4.340 -0.001 0.000 0.233 214 R C 2.269 178.541 176.300 -0.047 0.000 1.137 214 R CA 2.112 58.220 56.100 0.014 0.000 0.945 214 R CB -1.063 29.247 30.300 0.017 0.000 0.845 214 R HN 0.555 nan 8.270 nan 0.000 0.430 215 T N -1.606 112.893 114.554 -0.092 0.000 2.929 215 T HA -0.116 4.234 4.350 -0.001 0.000 0.271 215 T C 1.939 176.576 174.700 -0.104 0.000 1.085 215 T CA 1.628 63.670 62.100 -0.096 0.000 1.125 215 T CB -0.337 68.472 68.868 -0.098 0.000 0.874 215 T HN 0.413 nan 8.240 nan 0.000 0.494 216 T N -0.362 114.096 114.554 -0.161 0.000 3.021 216 T HA 0.237 4.586 4.350 -0.001 0.000 0.245 216 T C 1.930 176.599 174.700 -0.051 0.000 1.028 216 T CA 0.042 62.053 62.100 -0.148 0.000 1.139 216 T CB -0.121 68.565 68.868 -0.302 0.000 0.884 216 T HN 0.356 nan 8.240 nan 0.000 0.457 217 K N 0.601 120.985 120.400 -0.026 0.000 2.137 217 K HA 0.297 4.616 4.320 -0.001 0.000 0.202 217 K C 0.554 177.220 176.600 0.109 0.000 1.052 217 K CA 0.348 56.666 56.287 0.053 0.000 0.961 217 K CB -0.082 32.455 32.500 0.063 0.000 0.741 217 K HN 0.329 nan 8.250 nan 0.000 0.452 218 L N 2.842 124.092 121.223 0.044 0.000 2.357 218 L HA 0.246 4.585 4.340 -0.001 0.000 0.273 218 L C -2.256 174.560 176.870 -0.090 0.000 1.080 218 L CA -2.401 52.433 54.840 -0.010 0.000 0.803 218 L CB 0.606 42.646 42.059 -0.031 0.000 1.174 218 L HN -0.097 nan 8.230 nan 0.000 0.443 219 P HA 0.032 nan 4.420 nan 0.000 0.276 219 P C -0.822 176.372 177.300 -0.177 0.000 1.264 219 P CA -0.320 62.605 63.100 -0.291 0.000 0.769 219 P CB 0.385 31.778 31.700 -0.513 0.000 0.840 220 D N 5.594 125.925 120.400 -0.115 0.000 2.434 220 D HA -0.007 4.633 4.640 -0.001 0.000 0.252 220 D C -1.184 175.055 176.300 -0.102 0.000 1.185 220 D CA -1.765 52.179 54.000 -0.094 0.000 0.886 220 D CB 0.699 41.460 40.800 -0.064 0.000 1.148 220 D HN 0.168 nan 8.370 nan 0.000 0.483 221 P HA -0.187 nan 4.420 nan 0.000 0.220 221 P C 1.077 178.330 177.300 -0.078 0.000 1.144 221 P CA 1.392 64.427 63.100 -0.108 0.000 0.800 221 P CB -0.016 31.618 31.700 -0.111 0.000 0.772 222 K N -0.629 119.733 120.400 -0.064 0.000 2.097 222 K HA -0.086 4.234 4.320 -0.001 0.000 0.206 222 K C 1.910 178.485 176.600 -0.041 0.000 1.049 222 K CA 1.487 57.744 56.287 -0.050 0.000 0.933 222 K CB -1.027 31.448 32.500 -0.041 0.000 0.717 222 K HN 0.102 nan 8.250 nan 0.000 0.442 223 V N 0.226 120.115 119.914 -0.041 0.000 2.627 223 V HA 0.106 4.225 4.120 -0.001 0.000 0.239 223 V C -0.570 175.505 176.094 -0.031 0.000 1.077 223 V CA 0.489 62.772 62.300 -0.029 0.000 1.103 223 V CB -0.087 31.723 31.823 -0.022 0.000 0.802 223 V HN 0.380 nan 8.190 nan 0.000 0.482 224 N N 1.036 119.704 118.700 -0.053 0.000 2.479 224 N HA 0.566 5.306 4.740 -0.001 0.000 0.261 224 N C -0.101 175.348 175.510 -0.102 0.000 0.979 224 N CA 0.162 53.176 53.050 -0.060 0.000 0.930 224 N CB 1.496 39.940 38.487 -0.071 0.000 1.172 224 N HN 0.521 nan 8.380 nan 0.000 0.499 225 G N 1.914 110.679 108.800 -0.059 0.000 2.254 225 G HA2 0.165 4.125 3.960 -0.001 0.000 0.253 225 G HA3 0.165 4.125 3.960 -0.001 0.000 0.253 225 G C -0.120 174.568 174.900 -0.354 0.000 1.246 225 G CA 0.074 45.118 45.100 -0.093 0.000 0.946 225 G HN 0.856 nan 8.290 nan 0.000 0.474 226 N N -0.609 117.714 118.700 -0.629 0.000 3.020 226 N HA 0.578 5.317 4.740 -0.001 0.000 0.248 226 N C -0.317 174.664 175.510 -0.882 0.000 1.480 226 N CA -0.483 51.902 53.050 -1.109 0.000 0.874 226 N CB 1.307 39.462 38.487 -0.553 0.000 1.433 226 N HN 0.419 nan 8.380 nan 0.000 0.530 227 A N 0.050 122.420 122.820 -0.750 0.000 2.965 227 A HA 0.727 5.047 4.320 -0.001 0.000 0.304 227 A C 1.208 178.684 177.584 -0.179 0.000 1.214 227 A CA 0.152 52.008 52.037 -0.302 0.000 0.977 227 A CB -1.404 17.535 19.000 -0.102 0.000 1.127 227 A HN 1.441 nan 8.150 nan 0.000 0.572 228 G N 0.603 109.288 108.800 -0.191 0.000 2.634 228 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.309 228 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.309 228 G C 0.500 175.379 174.900 -0.035 0.000 1.265 228 G CA 0.306 45.339 45.100 -0.112 0.000 0.998 228 G HN 1.095 nan 8.290 nan 0.000 0.551 229 S N 1.044 116.740 115.700 -0.007 0.000 2.503 229 S HA 0.305 4.775 4.470 -0.001 0.000 0.317 229 S C 0.892 175.535 174.600 0.072 0.000 1.162 229 S CA 0.425 58.664 58.200 0.065 0.000 1.124 229 S CB 0.255 63.487 63.200 0.053 0.000 1.207 229 S HN 0.608 nan 8.310 nan 0.000 0.538 230 F N 2.911 122.839 119.950 -0.037 0.000 2.154 230 F HA -0.053 4.473 4.527 -0.001 0.000 0.301 230 F C 0.328 175.950 175.800 -0.297 0.000 1.087 230 F CA 1.399 59.293 58.000 -0.178 0.000 1.274 230 F CB 0.060 38.880 39.000 -0.301 0.000 1.009 230 F HN 0.427 nan 8.300 nan 0.000 0.485 231 F N 0.297 120.379 119.950 0.220 0.000 2.470 231 F HA 0.366 4.893 4.527 -0.001 0.000 0.329 231 F C 0.102 175.944 175.800 0.071 0.000 1.072 231 F CA -1.167 56.912 58.000 0.131 0.000 0.989 231 F CB 0.870 39.980 39.000 0.183 0.000 1.193 231 F HN -0.404 nan 8.300 nan 0.000 0.481 232 K N 1.472 122.030 120.400 0.263 0.000 2.218 232 K HA 0.211 4.530 4.320 -0.001 0.000 0.276 232 K C -0.565 176.200 176.600 0.275 0.000 1.022 232 K CA -0.820 55.601 56.287 0.223 0.000 0.946 232 K CB 0.299 32.924 32.500 0.209 0.000 1.000 232 K HN 0.399 nan 8.250 nan 0.000 0.468 233 N N 4.092 122.967 118.700 0.292 0.000 2.411 233 N HA 0.013 4.753 4.740 -0.001 0.000 0.265 233 N C -2.345 173.234 175.510 0.115 0.000 1.266 233 N CA -0.786 52.367 53.050 0.171 0.000 0.889 233 N CB 0.032 38.595 38.487 0.126 0.000 1.069 233 N HN 0.360 nan 8.380 nan 0.000 0.476 234 P HA 0.014 nan 4.420 nan 0.000 0.266 234 P C -0.419 176.856 177.300 -0.043 0.000 1.195 234 P CA -0.019 63.096 63.100 0.025 0.000 0.768 234 P CB 0.658 32.350 31.700 -0.013 0.000 0.838 235 V N 4.367 124.257 119.914 -0.039 0.000 2.326 235 V HA 0.230 4.349 4.120 -0.001 0.000 0.281 235 V C 0.587 176.664 176.094 -0.028 0.000 1.015 235 V CA -0.693 61.556 62.300 -0.084 0.000 0.823 235 V CB 1.441 33.180 31.823 -0.140 0.000 1.009 235 V HN 0.426 nan 8.190 nan 0.000 0.436 236 V N 2.696 122.590 119.914 -0.033 0.000 2.837 236 V HA 0.816 4.935 4.120 -0.001 0.000 0.310 236 V C 0.497 176.583 176.094 -0.014 0.000 1.059 236 V CA -0.530 61.762 62.300 -0.013 0.000 1.004 236 V CB 1.798 33.611 31.823 -0.017 0.000 1.045 236 V HN 0.852 nan 8.190 nan 0.000 0.465 237 S N 2.154 117.854 115.700 -0.001 0.000 2.603 237 S HA 0.559 5.029 4.470 -0.001 0.000 0.268 237 S C 1.398 175.993 174.600 -0.008 0.000 1.317 237 S CA -0.037 58.162 58.200 -0.002 0.000 1.012 237 S CB 1.174 64.379 63.200 0.007 0.000 0.926 237 S HN 1.850 nan 8.310 nan 0.000 0.539 238 A N 1.329 124.142 122.820 -0.012 0.000 1.958 238 A HA -0.162 4.157 4.320 -0.001 0.000 0.221 238 A C 2.039 179.618 177.584 -0.010 0.000 1.178 238 A CA 2.113 54.140 52.037 -0.016 0.000 0.642 238 A CB -1.150 17.840 19.000 -0.015 0.000 0.816 238 A HN 0.883 nan 8.150 nan 0.000 0.453 239 E N -0.431 119.768 120.200 -0.001 0.000 2.047 239 E HA -0.108 4.241 4.350 -0.001 0.000 0.191 239 E C 2.372 178.979 176.600 0.013 0.000 0.987 239 E CA 1.955 58.358 56.400 0.006 0.000 0.799 239 E CB -0.685 29.021 29.700 0.010 0.000 0.752 239 E HN 0.796 nan 8.360 nan 0.000 0.449 240 T N -1.081 113.482 114.554 0.016 0.000 2.915 240 T HA -0.031 4.318 4.350 -0.001 0.000 0.269 240 T C 1.975 176.686 174.700 0.019 0.000 1.071 240 T CA 1.074 63.189 62.100 0.026 0.000 1.132 240 T CB -0.267 68.619 68.868 0.030 0.000 0.878 240 T HN 0.167 nan 8.240 nan 0.000 0.479 241 A N 2.367 125.186 122.820 -0.001 0.000 1.854 241 A HA 0.010 4.329 4.320 -0.001 0.000 0.214 241 A C 2.372 179.951 177.584 -0.009 0.000 1.192 241 A CA 1.492 53.518 52.037 -0.018 0.000 0.611 241 A CB -0.626 18.349 19.000 -0.043 0.000 0.832 241 A HN 0.360 nan 8.150 nan 0.000 0.442 242 K N 0.478 120.873 120.400 -0.008 0.000 2.044 242 K HA -0.180 4.139 4.320 -0.001 0.000 0.210 242 K C 2.079 178.688 176.600 0.014 0.000 1.049 242 K CA 1.866 58.149 56.287 -0.006 0.000 0.927 242 K CB -0.607 31.889 32.500 -0.007 0.000 0.713 242 K HN 0.337 nan 8.250 nan 0.000 0.443 243 A N 1.312 124.148 122.820 0.028 0.000 1.972 243 A HA -0.144 4.176 4.320 -0.001 0.000 0.219 243 A C 2.169 179.805 177.584 0.087 0.000 1.169 243 A CA 1.360 53.426 52.037 0.047 0.000 0.635 243 A CB -0.460 18.570 19.000 0.050 0.000 0.810 243 A HN 0.379 nan 8.150 nan 0.000 0.446 244 L N -0.325 120.959 121.223 0.102 0.000 2.044 244 L HA 0.028 4.368 4.340 -0.001 0.000 0.205 244 L C 2.088 179.078 176.870 0.200 0.000 1.075 244 L CA 1.545 56.500 54.840 0.191 0.000 0.747 244 L CB -0.517 41.619 42.059 0.129 0.000 0.903 244 L HN 0.372 nan 8.230 nan 0.000 0.435 245 L N -0.231 121.040 121.223 0.081 0.000 2.549 245 L HA -0.129 4.210 4.340 -0.001 0.000 0.230 245 L C 2.398 179.284 176.870 0.027 0.000 1.162 245 L CA 0.984 55.846 54.840 0.037 0.000 0.834 245 L CB -0.787 41.252 42.059 -0.034 0.000 0.947 245 L HN 0.500 nan 8.230 nan 0.000 0.452 246 S N -0.565 115.154 115.700 0.031 0.000 2.461 246 S HA -0.151 4.318 4.470 -0.001 0.000 0.228 246 S C 1.706 176.284 174.600 -0.035 0.000 1.005 246 S CA 0.622 58.822 58.200 -0.001 0.000 0.942 246 S CB -0.013 63.189 63.200 0.003 0.000 0.776 246 S HN 0.692 nan 8.310 nan 0.000 0.514 247 Q N -0.904 118.870 119.800 -0.044 0.000 2.391 247 Q HA 0.297 4.636 4.340 -0.001 0.000 0.243 247 Q C 0.026 175.769 176.000 -0.430 0.000 0.874 247 Q CA 0.036 55.700 55.803 -0.232 0.000 0.950 247 Q CB -0.146 28.434 28.738 -0.265 0.000 1.103 247 Q HN 0.582 nan 8.270 nan 0.000 0.544 248 F N 2.467 122.482 119.950 0.109 0.000 2.963 248 F HA 0.388 4.915 4.527 -0.001 0.000 0.321 248 F C -1.763 174.059 175.800 0.038 0.000 1.234 248 F CA -2.300 55.809 58.000 0.182 0.000 1.296 248 F CB 1.003 40.231 39.000 0.380 0.000 0.981 248 F HN 0.018 nan 8.300 nan 0.000 0.507 249 P HA -0.147 nan 4.420 nan 0.000 0.231 249 P C 0.900 178.144 177.300 -0.094 0.000 1.154 249 P CA 1.280 64.371 63.100 -0.015 0.000 0.762 249 P CB 0.027 31.714 31.700 -0.022 0.000 0.790 250 T N -1.344 113.122 114.554 -0.147 0.000 3.624 250 T HA 0.548 4.898 4.350 -0.001 0.000 0.244 250 T C -0.198 174.082 174.700 -0.699 0.000 1.063 250 T CA -0.596 61.333 62.100 -0.286 0.000 1.252 250 T CB -0.886 67.897 68.868 -0.143 0.000 1.021 250 T HN -0.015 nan 8.240 nan 0.000 0.590 251 A N 3.419 125.728 122.820 -0.852 0.000 2.396 251 A HA 0.574 4.894 4.320 -0.001 0.000 0.279 251 A C -2.276 174.821 177.584 -0.812 0.000 1.165 251 A CA -1.288 49.931 52.037 -1.363 0.000 0.824 251 A CB 0.052 18.525 19.000 -0.878 0.000 1.100 251 A HN 0.451 nan 8.150 nan 0.000 0.516 252 P HA 0.053 nan 4.420 nan 0.000 0.259 252 P C -0.742 176.171 177.300 -0.646 0.000 1.635 252 P CA 0.132 62.918 63.100 -0.523 0.000 1.199 252 P CB -0.440 31.076 31.700 -0.308 0.000 1.850 253 N N 2.137 120.427 118.700 -0.682 0.000 2.430 253 N HA 0.210 4.949 4.740 -0.001 0.000 0.292 253 N C -1.074 173.964 175.510 -0.787 0.000 1.051 253 N CA -0.706 51.972 53.050 -0.619 0.000 0.917 253 N CB 1.101 39.377 38.487 -0.352 0.000 1.164 253 N HN 0.087 nan 8.380 nan 0.000 0.484 254 Y N 0.407 120.596 120.300 -0.186 0.000 2.341 254 Y HA 0.377 4.927 4.550 -0.001 0.000 0.337 254 Y C -2.074 173.762 175.900 -0.107 0.000 1.014 254 Y CA -2.504 55.491 58.100 -0.174 0.000 1.111 254 Y CB 1.544 39.880 38.460 -0.206 0.000 1.194 254 Y HN 0.465 nan 8.280 nan 0.000 0.462 255 P HA 0.086 nan 4.420 nan 0.000 0.276 255 P C -0.749 176.574 177.300 0.039 0.000 1.253 255 P CA -0.309 62.796 63.100 0.007 0.000 0.766 255 P CB 0.753 32.448 31.700 -0.009 0.000 0.845 256 Q N 2.137 121.947 119.800 0.017 0.000 2.312 256 Q HA 0.264 4.603 4.340 -0.001 0.000 0.236 256 Q C 1.614 177.624 176.000 0.017 0.000 0.965 256 Q CA -0.380 55.432 55.803 0.016 0.000 0.894 256 Q CB 0.777 29.508 28.738 -0.012 0.000 1.225 256 Q HN 0.464 nan 8.270 nan 0.000 0.478 257 A N 2.117 124.951 122.820 0.023 0.000 1.985 257 A HA -0.235 4.084 4.320 -0.001 0.000 0.223 257 A C 1.113 178.708 177.584 0.018 0.000 1.189 257 A CA 2.356 54.407 52.037 0.023 0.000 0.658 257 A CB -0.461 18.556 19.000 0.028 0.000 0.820 257 A HN 0.817 nan 8.150 nan 0.000 0.464 258 D N -2.464 117.945 120.400 0.015 0.000 2.358 258 D HA 0.294 4.934 4.640 -0.001 0.000 0.224 258 D C 1.100 177.404 176.300 0.005 0.000 1.123 258 D CA 0.833 54.840 54.000 0.012 0.000 0.833 258 D CB -0.495 40.314 40.800 0.015 0.000 0.946 258 D HN 0.848 nan 8.370 nan 0.000 0.505 259 G N 0.126 108.927 108.800 0.002 0.000 2.179 259 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.260 259 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.260 259 G C 0.453 175.347 174.900 -0.010 0.000 0.977 259 G CA 0.333 45.430 45.100 -0.005 0.000 0.641 259 G HN 0.455 nan 8.290 nan 0.000 0.533 260 S N -0.901 114.793 115.700 -0.009 0.000 2.593 260 S HA 0.541 5.010 4.470 -0.001 0.000 0.269 260 S C 0.425 175.007 174.600 -0.031 0.000 1.334 260 S CA -0.107 58.082 58.200 -0.018 0.000 1.015 260 S CB 1.802 64.992 63.200 -0.018 0.000 0.912 260 S HN 0.642 nan 8.310 nan 0.000 0.541 261 V N 3.280 123.168 119.914 -0.042 0.000 2.417 261 V HA 0.352 4.471 4.120 -0.001 0.000 0.291 261 V C 0.131 176.182 176.094 -0.071 0.000 1.024 261 V CA -0.655 61.609 62.300 -0.059 0.000 0.861 261 V CB 1.569 33.348 31.823 -0.074 0.000 0.985 261 V HN 0.711 nan 8.190 nan 0.000 0.436 262 K N 5.689 126.054 120.400 -0.059 0.000 2.285 262 K HA 0.486 4.805 4.320 -0.001 0.000 0.286 262 K C -0.868 175.708 176.600 -0.041 0.000 1.072 262 K CA -0.466 55.782 56.287 -0.064 0.000 0.913 262 K CB 0.552 33.032 32.500 -0.034 0.000 1.067 262 K HN 0.580 nan 8.250 nan 0.000 0.479 263 L N 3.477 124.657 121.223 -0.073 0.000 2.326 263 L HA 0.281 4.620 4.340 -0.001 0.000 0.278 263 L C 0.334 177.183 176.870 -0.036 0.000 1.092 263 L CA -0.678 54.102 54.840 -0.101 0.000 0.810 263 L CB 1.460 43.438 42.059 -0.135 0.000 1.153 263 L HN 0.705 nan 8.230 nan 0.000 0.439 264 A N 2.876 125.683 122.820 -0.022 0.000 2.444 264 A HA 0.407 4.726 4.320 -0.001 0.000 0.287 264 A C 1.199 178.815 177.584 0.052 0.000 1.195 264 A CA 0.215 52.292 52.037 0.066 0.000 0.858 264 A CB 0.421 19.484 19.000 0.104 0.000 1.117 264 A HN 0.962 nan 8.150 nan 0.000 0.521 265 A N 3.180 126.028 122.820 0.046 0.000 2.019 265 A HA 0.054 4.373 4.320 -0.001 0.000 0.219 265 A C 2.193 179.799 177.584 0.037 0.000 1.164 265 A CA 1.960 54.002 52.037 0.009 0.000 0.644 265 A CB -0.793 18.232 19.000 0.042 0.000 0.805 265 A HN 1.207 nan 8.150 nan 0.000 0.449 266 G N -1.483 107.374 108.800 0.096 0.000 2.442 266 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.219 266 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.219 266 G C 1.337 176.301 174.900 0.107 0.000 1.141 266 G CA 1.106 46.270 45.100 0.106 0.000 0.763 266 G HN 0.715 nan 8.290 nan 0.000 0.554 267 W N 1.112 122.370 121.300 -0.070 0.000 2.413 267 W HA 0.084 4.744 4.660 -0.001 0.000 0.315 267 W C 2.464 178.890 176.519 -0.154 0.000 1.186 267 W CA 1.193 58.483 57.345 -0.092 0.000 1.326 267 W CB -0.457 28.936 29.460 -0.110 0.000 1.153 267 W HN 0.100 nan 8.180 nan 0.000 0.489 268 L N 0.527 121.719 121.223 -0.051 0.000 2.021 268 L HA -0.334 4.005 4.340 -0.001 0.000 0.215 268 L C 2.432 179.156 176.870 -0.244 0.000 1.074 268 L CA 1.974 56.533 54.840 -0.468 0.000 0.760 268 L CB -1.255 40.432 42.059 -0.621 0.000 0.889 268 L HN 0.097 nan 8.230 nan 0.000 0.433 269 I N -0.105 120.361 120.570 -0.175 0.000 2.163 269 I HA -0.320 3.849 4.170 -0.001 0.000 0.243 269 I C 2.348 178.391 176.117 -0.123 0.000 1.085 269 I CA 1.700 62.924 61.300 -0.127 0.000 1.347 269 I CB -0.396 37.557 38.000 -0.077 0.000 1.044 269 I HN 0.338 nan 8.210 nan 0.000 0.408 270 D N 0.257 120.569 120.400 -0.146 0.000 2.178 270 D HA -0.197 4.443 4.640 -0.001 0.000 0.201 270 D C 2.185 178.347 176.300 -0.231 0.000 0.980 270 D CA 1.202 55.105 54.000 -0.162 0.000 0.842 270 D CB 0.037 40.745 40.800 -0.153 0.000 0.948 270 D HN 0.202 nan 8.370 nan 0.000 0.472 271 Q N -0.345 119.244 119.800 -0.352 0.000 2.124 271 Q HA -0.091 4.249 4.340 -0.001 0.000 0.202 271 Q C 2.229 178.126 176.000 -0.172 0.000 0.977 271 Q CA 0.863 56.474 55.803 -0.320 0.000 0.850 271 Q CB -0.796 27.750 28.738 -0.320 0.000 0.901 271 Q HN 0.412 nan 8.270 nan 0.000 0.429 272 C N 0.978 120.207 119.300 -0.118 0.000 2.525 272 C HA 0.013 4.472 4.460 -0.001 0.000 0.279 272 C C 0.805 175.735 174.990 -0.099 0.000 1.437 272 C CA -0.151 58.797 59.018 -0.117 0.000 1.704 272 C CB -1.513 26.158 27.740 -0.115 0.000 1.672 272 C HN 0.538 nan 8.230 nan 0.000 0.582 273 Q N -1.046 118.698 119.800 -0.093 0.000 2.457 273 Q HA -0.238 4.102 4.340 -0.001 0.000 0.283 273 Q C 0.792 176.769 176.000 -0.039 0.000 1.234 273 Q CA 0.351 56.115 55.803 -0.064 0.000 0.877 273 Q CB -1.274 27.433 28.738 -0.052 0.000 1.250 273 Q HN 0.709 nan 8.270 nan 0.000 0.481 274 L N -0.452 120.743 121.223 -0.047 0.000 2.446 274 L HA 0.064 4.404 4.340 -0.001 0.000 0.219 274 L C 0.766 177.638 176.870 0.003 0.000 1.116 274 L CA 0.261 55.088 54.840 -0.021 0.000 0.844 274 L CB -0.015 42.013 42.059 -0.052 0.000 0.970 274 L HN 0.139 nan 8.230 nan 0.000 0.457 275 K N 0.779 121.173 120.400 -0.010 0.000 2.530 275 K HA 0.020 4.339 4.320 -0.001 0.000 0.280 275 K C 1.191 177.792 176.600 0.003 0.000 1.004 275 K CA 0.821 57.105 56.287 -0.005 0.000 1.071 275 K CB 0.114 32.597 32.500 -0.028 0.000 0.876 275 K HN 0.304 nan 8.250 nan 0.000 0.487 276 G N 3.062 111.870 108.800 0.014 0.000 2.267 276 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.257 276 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.257 276 G C 0.272 175.192 174.900 0.034 0.000 0.998 276 G CA 0.328 45.439 45.100 0.019 0.000 0.620 276 G HN 0.650 nan 8.290 nan 0.000 0.529 277 M N 2.414 122.041 119.600 0.045 0.000 2.474 277 M HA 0.397 4.876 4.480 -0.001 0.000 0.352 277 M C 0.407 176.741 176.300 0.057 0.000 1.690 277 M CA 0.682 56.018 55.300 0.059 0.000 1.112 277 M CB 0.085 32.742 32.600 0.095 0.000 2.062 277 M HN 0.344 nan 8.290 nan 0.000 0.461 278 Q N 6.004 125.828 119.800 0.039 0.000 2.278 278 Q HA 0.515 4.854 4.340 -0.001 0.000 0.257 278 Q C -1.018 174.992 176.000 0.017 0.000 0.928 278 Q CA -0.155 55.665 55.803 0.029 0.000 0.932 278 Q CB 1.561 30.312 28.738 0.022 0.000 1.221 278 Q HN 0.746 nan 8.270 nan 0.000 0.434 279 I N 2.836 123.414 120.570 0.013 0.000 2.420 279 I HA 0.361 4.530 4.170 -0.001 0.000 0.282 279 I C 0.653 176.764 176.117 -0.008 0.000 1.019 279 I CA -0.164 61.134 61.300 -0.003 0.000 1.130 279 I CB 1.026 39.026 38.000 0.001 0.000 1.262 279 I HN 0.923 nan 8.210 nan 0.000 0.454 280 G N 4.565 113.359 108.800 -0.010 0.000 2.552 280 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.265 280 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.265 280 G C 0.803 175.700 174.900 -0.005 0.000 1.234 280 G CA 0.089 45.182 45.100 -0.011 0.000 0.944 280 G HN 0.832 nan 8.290 nan 0.000 0.568 281 G N 0.470 109.266 108.800 -0.008 0.000 2.920 281 G HA2 0.574 4.534 3.960 -0.001 0.000 0.208 281 G HA3 0.574 4.534 3.960 -0.001 0.000 0.208 281 G C 0.778 175.685 174.900 0.012 0.000 1.159 281 G CA 1.534 46.636 45.100 0.002 0.000 0.784 281 G HN 1.851 nan 8.290 nan 0.000 0.535 282 A N -0.058 122.762 122.820 -0.001 0.000 2.327 282 A HA 0.830 5.150 4.320 -0.001 0.000 0.283 282 A C 0.122 177.723 177.584 0.028 0.000 1.127 282 A CA 0.274 52.317 52.037 0.010 0.000 0.810 282 A CB 0.980 19.951 19.000 -0.048 0.000 1.066 282 A HN 1.040 nan 8.150 nan 0.000 0.492 283 A N 1.475 124.328 122.820 0.055 0.000 2.515 283 A HA 0.620 4.940 4.320 -0.001 0.000 0.298 283 A C -0.735 176.898 177.584 0.082 0.000 1.059 283 A CA -0.494 51.580 52.037 0.063 0.000 0.698 283 A CB 1.123 20.163 19.000 0.067 0.000 1.289 283 A HN 1.114 nan 8.150 nan 0.000 0.404 284 V N 2.983 122.947 119.914 0.083 0.000 2.479 284 V HA 0.092 4.212 4.120 -0.001 0.000 0.281 284 V C 0.635 176.808 176.094 0.132 0.000 1.031 284 V CA 0.023 62.385 62.300 0.103 0.000 1.038 284 V CB 0.089 31.963 31.823 0.084 0.000 0.981 284 V HN 0.914 nan 8.190 nan 0.000 0.478 285 H N 5.131 124.228 119.070 0.044 0.000 3.034 285 H HA 0.072 4.627 4.556 -0.001 0.000 0.324 285 H C 1.365 176.710 175.328 0.028 0.000 1.015 285 H CA 0.596 56.663 56.048 0.032 0.000 1.429 285 H CB 0.479 30.258 29.762 0.029 0.000 1.429 285 H HN 0.566 nan 8.280 nan 0.000 0.585 286 R N 2.690 123.051 120.500 -0.231 0.000 2.083 286 R HA -0.174 4.165 4.340 -0.001 0.000 0.237 286 R C 1.981 178.114 176.300 -0.280 0.000 1.137 286 R CA 2.152 58.109 56.100 -0.237 0.000 0.951 286 R CB -0.005 30.178 30.300 -0.195 0.000 0.851 286 R HN 0.746 nan 8.270 nan 0.000 0.434 287 Q N -0.150 119.381 119.800 -0.449 0.000 2.089 287 Q HA -0.011 4.329 4.340 -0.001 0.000 0.195 287 Q C 0.634 176.615 176.000 -0.032 0.000 0.963 287 Q CA 0.559 56.254 55.803 -0.179 0.000 0.834 287 Q CB 0.310 28.968 28.738 -0.132 0.000 0.906 287 Q HN 0.085 nan 8.270 nan 0.000 0.452 288 Q N 0.335 120.182 119.800 0.079 0.000 2.810 288 Q HA 0.302 4.641 4.340 -0.001 0.000 0.236 288 Q C -0.058 176.059 176.000 0.195 0.000 1.278 288 Q CA -0.176 55.748 55.803 0.202 0.000 1.065 288 Q CB 0.971 29.884 28.738 0.292 0.000 1.364 288 Q HN 0.310 nan 8.270 nan 0.000 0.570 289 A N 1.920 124.809 122.820 0.116 0.000 2.272 289 A HA -0.136 4.183 4.320 -0.001 0.000 0.213 289 A C 1.504 179.184 177.584 0.160 0.000 1.183 289 A CA 0.715 52.819 52.037 0.111 0.000 0.719 289 A CB -0.039 18.991 19.000 0.050 0.000 0.771 289 A HN 0.509 nan 8.150 nan 0.000 0.484 290 L N -0.844 120.492 121.223 0.188 0.000 2.354 290 L HA 0.171 4.511 4.340 -0.001 0.000 0.212 290 L C 0.734 177.771 176.870 0.277 0.000 1.091 290 L CA 0.946 55.945 54.840 0.265 0.000 0.828 290 L CB 0.115 42.302 42.059 0.213 0.000 0.973 290 L HN 0.076 nan 8.230 nan 0.000 0.461 291 V N 3.073 123.100 119.914 0.188 0.000 2.364 291 V HA 0.058 4.177 4.120 -0.001 0.000 0.252 291 V C 0.405 176.577 176.094 0.128 0.000 1.075 291 V CA -0.299 62.073 62.300 0.121 0.000 1.033 291 V CB -0.423 31.408 31.823 0.013 0.000 1.116 291 V HN 0.075 nan 8.190 nan 0.000 0.488 292 L N 6.833 128.143 121.223 0.144 0.000 2.360 292 L HA 0.485 4.824 4.340 -0.001 0.000 0.276 292 L C 0.202 177.166 176.870 0.155 0.000 1.121 292 L CA 0.078 54.977 54.840 0.098 0.000 0.845 292 L CB 0.430 42.427 42.059 -0.104 0.000 1.143 292 L HN 0.612 nan 8.230 nan 0.000 0.452 293 I N 0.046 120.696 120.570 0.134 0.000 2.822 293 I HA 0.491 4.660 4.170 -0.001 0.000 0.312 293 I C -0.208 176.062 176.117 0.257 0.000 1.011 293 I CA -0.852 60.524 61.300 0.127 0.000 1.105 293 I CB 1.849 39.860 38.000 0.019 0.000 1.291 293 I HN 0.424 nan 8.210 nan 0.000 0.474 294 N N 2.728 121.592 118.700 0.273 0.000 2.462 294 N HA 0.123 4.862 4.740 -0.001 0.000 0.242 294 N C 0.096 175.664 175.510 0.097 0.000 1.010 294 N CA -0.040 53.136 53.050 0.210 0.000 0.939 294 N CB 1.119 39.775 38.487 0.281 0.000 1.127 294 N HN 0.878 nan 8.380 nan 0.000 0.509 295 E N 2.168 122.410 120.200 0.070 0.000 2.099 295 E HA 0.065 4.414 4.350 -0.001 0.000 0.191 295 E C -0.590 176.029 176.600 0.031 0.000 0.962 295 E CA 0.620 57.049 56.400 0.047 0.000 0.826 295 E CB 0.309 30.040 29.700 0.050 0.000 0.788 295 E HN 0.420 nan 8.360 nan 0.000 0.461 296 D N -0.063 120.353 120.400 0.025 0.000 2.429 296 D HA 0.158 4.797 4.640 -0.001 0.000 0.255 296 D C -1.264 175.040 176.300 0.007 0.000 1.257 296 D CA -0.272 53.737 54.000 0.014 0.000 0.890 296 D CB -0.105 40.702 40.800 0.012 0.000 1.267 296 D HN 0.185 nan 8.370 nan 0.000 0.521 297 N N 0.761 119.465 118.700 0.006 0.000 2.705 297 N HA -0.224 4.515 4.740 -0.001 0.000 0.255 297 N C -0.405 175.096 175.510 -0.015 0.000 1.008 297 N CA 0.788 53.835 53.050 -0.004 0.000 0.742 297 N CB -0.313 38.171 38.487 -0.005 0.000 0.906 297 N HN 0.426 nan 8.380 nan 0.000 0.541 298 A N 1.068 123.878 122.820 -0.016 0.000 2.450 298 A HA 0.326 4.645 4.320 -0.001 0.000 0.255 298 A C 0.782 178.315 177.584 -0.085 0.000 1.096 298 A CA -0.174 51.837 52.037 -0.045 0.000 0.778 298 A CB 0.417 19.388 19.000 -0.049 0.000 1.031 298 A HN 0.418 nan 8.150 nan 0.000 0.494 299 K N 1.791 122.141 120.400 -0.084 0.000 2.095 299 K HA 0.444 4.763 4.320 -0.001 0.000 0.252 299 K C 0.717 177.241 176.600 -0.126 0.000 0.977 299 K CA -0.027 56.201 56.287 -0.099 0.000 0.900 299 K CB 1.155 33.632 32.500 -0.039 0.000 1.060 299 K HN 0.437 nan 8.250 nan 0.000 0.449 300 S N 1.406 117.031 115.700 -0.126 0.000 2.399 300 S HA -0.255 4.214 4.470 -0.001 0.000 0.235 300 S C 1.467 176.004 174.600 -0.105 0.000 1.063 300 S CA 2.032 60.153 58.200 -0.131 0.000 1.070 300 S CB -0.540 62.664 63.200 0.007 0.000 0.904 300 S HN 0.741 nan 8.310 nan 0.000 0.456 301 E N 0.944 121.119 120.200 -0.043 0.000 2.118 301 E HA -0.176 4.173 4.350 -0.001 0.000 0.195 301 E C 1.645 178.219 176.600 -0.043 0.000 0.992 301 E CA 1.265 57.648 56.400 -0.028 0.000 0.804 301 E CB -0.295 29.401 29.700 -0.007 0.000 0.741 301 E HN 0.503 nan 8.360 nan 0.000 0.458 302 D N 0.283 120.645 120.400 -0.063 0.000 2.097 302 D HA -0.137 4.502 4.640 -0.001 0.000 0.195 302 D C 2.093 178.336 176.300 -0.096 0.000 0.989 302 D CA 0.897 54.858 54.000 -0.065 0.000 0.827 302 D CB -0.351 40.408 40.800 -0.068 0.000 0.966 302 D HN 0.041 nan 8.370 nan 0.000 0.456 303 V N 0.606 120.412 119.914 -0.179 0.000 2.307 303 V HA -0.181 3.939 4.120 -0.001 0.000 0.245 303 V C 2.676 178.662 176.094 -0.180 0.000 1.045 303 V CA 0.959 63.095 62.300 -0.274 0.000 1.024 303 V CB -0.588 30.941 31.823 -0.490 0.000 0.651 303 V HN 0.052 nan 8.190 nan 0.000 0.449 304 V N -0.202 119.659 119.914 -0.088 0.000 2.324 304 V HA -0.355 3.764 4.120 -0.001 0.000 0.250 304 V C 2.482 178.648 176.094 0.121 0.000 1.060 304 V CA 2.238 64.583 62.300 0.074 0.000 1.042 304 V CB -0.750 31.120 31.823 0.079 0.000 0.650 304 V HN 0.596 nan 8.190 nan 0.000 0.450 305 Q N -1.059 118.780 119.800 0.066 0.000 2.083 305 Q HA -0.146 4.194 4.340 -0.001 0.000 0.198 305 Q C 2.262 178.363 176.000 0.169 0.000 0.969 305 Q CA 1.439 57.306 55.803 0.107 0.000 0.838 305 Q CB -0.260 28.503 28.738 0.042 0.000 0.900 305 Q HN 0.532 nan 8.270 nan 0.000 0.436 306 L N 0.870 122.148 121.223 0.091 0.000 2.046 306 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 306 L C 2.157 179.121 176.870 0.156 0.000 1.077 306 L CA 2.067 56.981 54.840 0.123 0.000 0.747 306 L CB -0.920 41.161 42.059 0.037 0.000 0.896 306 L HN 0.127 nan 8.230 nan 0.000 0.432 307 A N -0.894 121.967 122.820 0.069 0.000 1.873 307 A HA -0.375 3.944 4.320 -0.001 0.000 0.218 307 A C 2.329 180.159 177.584 0.410 0.000 1.193 307 A CA 2.168 54.328 52.037 0.205 0.000 0.629 307 A CB -1.300 17.793 19.000 0.155 0.000 0.826 307 A HN 0.775 nan 8.150 nan 0.000 0.447 308 H N -1.454 117.778 119.070 0.270 0.000 2.319 308 H HA -0.233 4.322 4.556 -0.001 0.000 0.299 308 H C 2.037 177.511 175.328 0.244 0.000 1.092 308 H CA 2.308 58.512 56.048 0.259 0.000 1.302 308 H CB -0.440 29.447 29.762 0.209 0.000 1.373 308 H HN 0.739 nan 8.280 nan 0.000 0.497 309 H N -0.461 118.682 119.070 0.121 0.000 2.357 309 H HA -0.084 4.471 4.556 -0.001 0.000 0.301 309 H C 2.130 177.460 175.328 0.002 0.000 1.082 309 H CA 1.572 57.638 56.048 0.031 0.000 1.342 309 H CB 0.092 29.911 29.762 0.094 0.000 1.389 309 H HN 0.343 nan 8.280 nan 0.000 0.511 310 V N 1.469 121.356 119.914 -0.045 0.000 2.427 310 V HA -0.201 3.918 4.120 -0.001 0.000 0.248 310 V C 2.810 178.780 176.094 -0.206 0.000 1.051 310 V CA 1.882 64.101 62.300 -0.136 0.000 1.048 310 V CB -0.635 31.229 31.823 0.068 0.000 0.666 310 V HN 0.386 nan 8.190 nan 0.000 0.456 311 R N -0.286 120.160 120.500 -0.091 0.000 2.081 311 R HA -0.227 4.112 4.340 -0.001 0.000 0.235 311 R C 2.355 178.562 176.300 -0.154 0.000 1.131 311 R CA 1.966 57.991 56.100 -0.126 0.000 0.960 311 R CB -0.107 30.273 30.300 0.134 0.000 0.856 311 R HN 0.462 nan 8.270 nan 0.000 0.436 312 Q N 0.458 120.177 119.800 -0.134 0.000 2.049 312 Q HA -0.074 4.265 4.340 -0.001 0.000 0.198 312 Q C 1.894 177.782 176.000 -0.186 0.000 0.971 312 Q CA 1.744 57.486 55.803 -0.102 0.000 0.833 312 Q CB 0.175 28.842 28.738 -0.118 0.000 0.896 312 Q HN 0.217 nan 8.270 nan 0.000 0.434 313 K N -0.792 119.460 120.400 -0.248 0.000 2.026 313 K HA -0.109 4.210 4.320 -0.001 0.000 0.208 313 K C 1.981 178.435 176.600 -0.244 0.000 1.048 313 K CA 1.487 57.628 56.287 -0.243 0.000 0.929 313 K CB -0.174 32.139 32.500 -0.311 0.000 0.713 313 K HN 0.069 nan 8.250 nan 0.000 0.439 314 V N 0.859 120.616 119.914 -0.260 0.000 2.332 314 V HA -0.221 3.898 4.120 -0.001 0.000 0.248 314 V C 2.389 178.279 176.094 -0.340 0.000 1.055 314 V CA 2.223 64.402 62.300 -0.202 0.000 1.038 314 V CB -1.078 30.579 31.823 -0.277 0.000 0.651 314 V HN 0.516 nan 8.190 nan 0.000 0.450 315 G N 0.783 109.175 108.800 -0.680 0.000 2.442 315 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.219 315 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.219 315 G C 1.394 175.842 174.900 -0.753 0.000 1.141 315 G CA 1.250 45.523 45.100 -1.378 0.000 0.763 315 G HN 0.735 nan 8.290 nan 0.000 0.554 316 E N 0.779 120.761 120.200 -0.364 0.000 2.016 316 E HA -0.023 4.326 4.350 -0.001 0.000 0.190 316 E C 2.222 178.718 176.600 -0.174 0.000 0.985 316 E CA 1.286 57.596 56.400 -0.151 0.000 0.802 316 E CB -0.503 29.152 29.700 -0.075 0.000 0.762 316 E HN 0.391 nan 8.360 nan 0.000 0.448 317 K N -0.483 119.767 120.400 -0.250 0.000 2.103 317 K HA -0.111 4.209 4.320 -0.001 0.000 0.207 317 K C 0.623 176.874 176.600 -0.581 0.000 1.048 317 K CA 1.573 57.601 56.287 -0.432 0.000 0.930 317 K CB -0.089 32.048 32.500 -0.605 0.000 0.716 317 K HN 0.257 nan 8.250 nan 0.000 0.444 318 F N -0.722 119.072 119.950 -0.260 0.000 2.746 318 F HA 0.237 4.763 4.527 -0.001 0.000 0.320 318 F C 0.162 175.840 175.800 -0.204 0.000 1.097 318 F CA -0.687 57.158 58.000 -0.258 0.000 1.195 318 F CB 0.170 38.961 39.000 -0.348 0.000 1.056 318 F HN -0.044 nan 8.300 nan 0.000 0.562 319 N N 1.526 120.178 118.700 -0.081 0.000 2.708 319 N HA -0.186 4.553 4.740 -0.001 0.000 0.251 319 N C -0.890 174.544 175.510 -0.128 0.000 1.017 319 N CA 0.876 53.868 53.050 -0.096 0.000 0.742 319 N CB -0.785 37.764 38.487 0.103 0.000 0.943 319 N HN 0.168 nan 8.380 nan 0.000 0.539 320 V N -2.210 117.505 119.914 -0.332 0.000 2.325 320 V HA 0.534 4.653 4.120 -0.001 0.000 0.280 320 V C 0.023 175.879 176.094 -0.397 0.000 1.016 320 V CA -1.047 61.110 62.300 -0.238 0.000 0.818 320 V CB 0.333 32.041 31.823 -0.192 0.000 1.019 320 V HN 0.231 nan 8.190 nan 0.000 0.434 321 W N 4.695 125.987 121.300 -0.013 0.000 2.497 321 W HA 0.589 5.248 4.660 -0.001 0.000 0.354 321 W C 0.096 176.605 176.519 -0.015 0.000 1.111 321 W CA -0.609 56.726 57.345 -0.017 0.000 1.510 321 W CB 0.647 30.111 29.460 0.006 0.000 1.466 321 W HN 0.416 nan 8.180 nan 0.000 0.409 322 L N 3.193 124.440 121.223 0.039 0.000 2.514 322 L HA -0.032 4.307 4.340 -0.001 0.000 0.280 322 L C 0.677 177.677 176.870 0.218 0.000 1.223 322 L CA 0.534 55.389 54.840 0.024 0.000 0.864 322 L CB 0.156 42.011 42.059 -0.341 0.000 1.118 322 L HN 0.366 nan 8.230 nan 0.000 0.494 323 E N 4.318 124.681 120.200 0.272 0.000 2.183 323 E HA 0.397 4.746 4.350 -0.001 0.000 0.271 323 E C -2.325 174.471 176.600 0.326 0.000 0.919 323 E CA -1.951 54.610 56.400 0.268 0.000 0.781 323 E CB 1.535 31.326 29.700 0.152 0.000 1.140 323 E HN 0.334 nan 8.360 nan 0.000 0.402 324 P HA 0.044 nan 4.420 nan 0.000 0.279 324 P C 0.001 177.177 177.300 -0.208 0.000 1.239 324 P CA 0.090 63.085 63.100 -0.175 0.000 0.789 324 P CB 1.058 32.519 31.700 -0.399 0.000 0.933 325 E N 1.787 121.833 120.200 -0.256 0.000 2.190 325 E HA 0.019 4.368 4.350 -0.001 0.000 0.191 325 E C 0.074 176.529 176.600 -0.241 0.000 0.978 325 E CA 0.325 56.601 56.400 -0.208 0.000 0.839 325 E CB 0.240 29.839 29.700 -0.169 0.000 0.787 325 E HN 0.150 nan 8.360 nan 0.000 0.473 326 V N 2.278 121.978 119.914 -0.356 0.000 2.872 326 V HA 0.028 4.147 4.120 -0.001 0.000 0.307 326 V C 0.457 176.512 176.094 -0.066 0.000 1.072 326 V CA 0.440 62.591 62.300 -0.248 0.000 1.148 326 V CB 0.849 32.445 31.823 -0.379 0.000 0.954 326 V HN 0.182 nan 8.190 nan 0.000 0.490 327 R N 2.988 123.479 120.500 -0.015 0.000 2.229 327 R HA 0.411 4.751 4.340 -0.001 0.000 0.328 327 R C -1.204 175.194 176.300 0.164 0.000 1.009 327 R CA -0.469 55.664 56.100 0.056 0.000 0.864 327 R CB 0.713 30.992 30.300 -0.035 0.000 1.085 327 R HN 0.453 nan 8.270 nan 0.000 0.453 328 F N 4.009 123.897 119.950 -0.104 0.000 2.445 328 F HA 0.249 4.775 4.527 -0.001 0.000 0.359 328 F C 0.512 176.292 175.800 -0.033 0.000 1.101 328 F CA -0.826 57.139 58.000 -0.059 0.000 1.177 328 F CB 0.630 39.625 39.000 -0.008 0.000 1.110 328 F HN 0.215 nan 8.300 nan 0.000 0.522 329 I N 3.653 124.255 120.570 0.053 0.000 2.355 329 I HA 0.353 4.522 4.170 -0.001 0.000 0.288 329 I C 0.673 176.918 176.117 0.213 0.000 0.999 329 I CA -0.540 60.831 61.300 0.117 0.000 1.163 329 I CB 0.697 38.703 38.000 0.010 0.000 1.316 329 I HN 0.549 nan 8.210 nan 0.000 0.454 330 G N 3.634 112.569 108.800 0.226 0.000 2.557 330 G HA2 0.453 4.413 3.960 -0.001 0.000 0.292 330 G HA3 0.453 4.413 3.960 -0.001 0.000 0.292 330 G C 0.958 176.000 174.900 0.238 0.000 1.237 330 G CA 0.101 45.318 45.100 0.196 0.000 0.978 330 G HN 0.674 nan 8.290 nan 0.000 0.498 331 A N -0.333 122.563 122.820 0.127 0.000 1.917 331 A HA -0.018 4.301 4.320 -0.001 0.000 0.219 331 A C 1.940 179.475 177.584 -0.082 0.000 1.182 331 A CA 2.394 54.460 52.037 0.049 0.000 0.633 331 A CB -0.522 18.473 19.000 -0.009 0.000 0.819 331 A HN 1.361 nan 8.150 nan 0.000 0.448 332 S N -1.787 113.886 115.700 -0.045 0.000 2.384 332 S HA 0.560 5.029 4.470 -0.001 0.000 0.227 332 S C 0.367 174.985 174.600 0.029 0.000 1.257 332 S CA 0.297 58.431 58.200 -0.110 0.000 1.249 332 S CB -0.318 62.833 63.200 -0.081 0.000 1.018 332 S HN 2.048 nan 8.310 nan 0.000 0.478 333 G N 1.142 110.059 108.800 0.195 0.000 2.422 333 G HA2 -0.039 3.920 3.960 -0.001 0.000 0.607 333 G HA3 -0.039 3.920 3.960 -0.001 0.000 0.607 333 G C -1.026 174.015 174.900 0.235 0.000 1.270 333 G CA -0.837 44.429 45.100 0.276 0.000 0.992 333 G HN 0.569 nan 8.290 nan 0.000 0.499 334 E N -0.783 119.527 120.200 0.184 0.000 2.354 334 E HA 0.499 4.848 4.350 -0.001 0.000 0.269 334 E C 0.560 177.237 176.600 0.127 0.000 1.036 334 E CA -0.202 56.286 56.400 0.146 0.000 0.876 334 E CB 1.145 30.912 29.700 0.112 0.000 1.009 334 E HN 1.420 nan 8.360 nan 0.000 0.416 335 V N 1.149 121.147 119.914 0.140 0.000 2.914 335 V HA 0.437 4.557 4.120 -0.001 0.000 0.314 335 V C -0.059 176.071 176.094 0.060 0.000 1.084 335 V CA -1.050 61.319 62.300 0.115 0.000 0.963 335 V CB 1.678 33.590 31.823 0.148 0.000 1.025 335 V HN 0.659 nan 8.190 nan 0.000 0.432 336 S N 2.601 118.310 115.700 0.015 0.000 2.670 336 S HA 0.273 4.742 4.470 -0.001 0.000 0.308 336 S C 1.526 176.012 174.600 -0.189 0.000 1.232 336 S CA 0.231 58.394 58.200 -0.060 0.000 1.126 336 S CB 0.087 63.272 63.200 -0.026 0.000 0.897 336 S HN 1.733 nan 8.310 nan 0.000 0.508 337 A N 5.798 128.360 122.820 -0.431 0.000 1.908 337 A HA -0.057 4.262 4.320 -0.001 0.000 0.218 337 A C 2.193 179.433 177.584 -0.573 0.000 1.181 337 A CA 1.932 53.323 52.037 -1.076 0.000 0.627 337 A CB -0.913 17.388 19.000 -1.165 0.000 0.818 337 A HN 0.768 nan 8.150 nan 0.000 0.445 338 V N -0.000 119.768 119.914 -0.242 0.000 2.261 338 V HA -0.214 3.906 4.120 -0.001 0.000 0.246 338 V C 2.641 178.739 176.094 0.007 0.000 1.047 338 V CA 2.160 64.431 62.300 -0.048 0.000 1.015 338 V CB -0.652 31.170 31.823 -0.001 0.000 0.642 338 V HN 0.561 nan 8.190 nan 0.000 0.446 339 E N 0.030 120.226 120.200 -0.005 0.000 2.209 339 E HA -0.182 4.167 4.350 -0.001 0.000 0.196 339 E C 2.260 178.902 176.600 0.069 0.000 0.993 339 E CA 1.704 58.125 56.400 0.034 0.000 0.819 339 E CB -0.196 29.519 29.700 0.024 0.000 0.745 339 E HN 0.642 nan 8.360 nan 0.000 0.477 340 T N 0.842 115.440 114.554 0.073 0.000 2.857 340 T HA -0.060 4.290 4.350 -0.001 0.000 0.266 340 T C 1.939 176.771 174.700 0.220 0.000 1.048 340 T CA 1.197 63.396 62.100 0.165 0.000 1.139 340 T CB -0.091 68.956 68.868 0.297 0.000 0.874 340 T HN 0.398 nan 8.240 nan 0.000 0.455 341 I N -0.918 119.795 120.570 0.239 0.000 3.883 341 I HA 0.329 4.498 4.170 -0.001 0.000 0.326 341 I C 0.592 176.971 176.117 0.438 0.000 1.283 341 I CA -0.377 61.138 61.300 0.358 0.000 1.161 341 I CB 0.044 38.300 38.000 0.427 0.000 1.012 341 I HN -0.101 nan 8.210 nan 0.000 0.421 342 S N 0.000 115.881 115.700 0.302 0.000 2.498 342 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 342 S CA 0.000 58.377 58.200 0.296 0.000 1.107 342 S CB 0.000 63.279 63.200 0.132 0.000 0.593 342 S HN 0.000 nan 8.310 nan 0.000 0.517