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 2rc0_1_X DATA FIRST_RESID 3 DATA SEQUENCE TLVHVASVEK GRSYEDFQKV YNAIALKLRE DDEYDNYIGY GPVLVRLAWH DATA SEQUENCE ISGTWDKHDN TGGSYGGTYR FKKEFNDPSN AGLQNGFKFL EPIHKEFPWI DATA SEQUENCE SSGDLFSLGG VTAVQEMQGP KIPWRCGRVD TPEDTTPDNG RLPDADKDAG DATA SEQUENCE YVRTFFQRLN MNDREVVALM GAHALGKTHL KNSGYEGPGG AANNVFTNEF DATA SEQUENCE YLNLLNEDWK LEKNDANNEQ WDSKSGYMML PTDYSLIQDP KYLSIVKEYA DATA SEQUENCE NDQDKFFKDF SKAFEKLLED GITFPKDAPS PFIFKTLEEQ GL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.643 174.700 -0.095 0.000 1.109 3 T CA 0.000 62.063 62.100 -0.062 0.000 1.349 3 T CB 0.000 68.836 68.868 -0.053 0.000 0.612 4 L N 3.566 124.709 121.223 -0.133 0.000 2.461 4 L HA 0.579 5.218 4.340 0.497 0.000 0.272 4 L C 0.331 177.009 176.870 -0.320 0.000 1.197 4 L CA -0.742 53.957 54.840 -0.235 0.000 0.836 4 L CB 0.752 42.614 42.059 -0.329 0.000 1.105 4 L HN 0.461 nan 8.230 nan 0.000 0.477 5 V N 1.788 121.501 119.914 -0.336 0.000 2.417 5 V HA 0.299 4.717 4.120 0.497 0.000 0.291 5 V C -0.404 175.425 176.094 -0.442 0.000 1.024 5 V CA -0.645 61.464 62.300 -0.318 0.000 0.861 5 V CB 1.219 32.941 31.823 -0.168 0.000 0.985 5 V HN 0.528 nan 8.190 nan 0.000 0.436 6 H N 3.516 122.357 119.070 -0.383 0.000 2.685 6 H HA 0.441 5.292 4.556 0.493 0.000 0.307 6 H C -0.572 174.380 175.328 -0.627 0.000 1.017 6 H CA -0.472 55.101 56.048 -0.791 0.000 1.237 6 H CB 1.765 30.629 29.762 -1.496 0.000 1.409 6 H HN 0.382 nan 8.280 nan 0.000 0.488 7 V N 2.560 122.352 119.914 -0.204 0.000 2.432 7 V HA 0.312 4.731 4.120 0.497 0.000 0.275 7 V C 0.937 177.063 176.094 0.054 0.000 1.043 7 V CA -0.951 61.289 62.300 -0.100 0.000 0.925 7 V CB 0.985 32.788 31.823 -0.033 0.000 0.985 7 V HN 0.873 nan 8.190 nan 0.000 0.466 8 A N 4.171 126.942 122.820 -0.082 0.000 2.546 8 A HA 0.415 5.033 4.320 0.497 0.000 0.243 8 A C 0.530 178.149 177.584 0.058 0.000 1.063 8 A CA 0.367 52.392 52.037 -0.020 0.000 0.757 8 A CB 0.216 19.069 19.000 -0.245 0.000 0.991 8 A HN 0.877 nan 8.150 nan 0.000 0.503 9 S N 2.597 118.348 115.700 0.084 0.000 2.756 9 S HA 0.441 5.209 4.470 0.497 0.000 0.303 9 S C -0.484 174.180 174.600 0.108 0.000 1.135 9 S CA -0.609 57.646 58.200 0.091 0.000 1.066 9 S CB 0.542 63.799 63.200 0.096 0.000 1.008 9 S HN 0.743 nan 8.310 nan 0.000 0.482 10 V N 5.041 125.032 119.914 0.129 0.000 2.599 10 V HA 0.079 4.497 4.120 0.497 0.000 0.300 10 V C 0.535 176.760 176.094 0.218 0.000 1.034 10 V CA -0.040 62.378 62.300 0.196 0.000 1.115 10 V CB 0.001 31.944 31.823 0.199 0.000 0.934 10 V HN 0.834 nan 8.190 nan 0.000 0.485 11 E N 3.228 123.621 120.200 0.322 0.000 2.529 11 E HA 0.005 4.653 4.350 0.497 0.000 0.259 11 E C 0.215 176.912 176.600 0.162 0.000 0.966 11 E CA -0.029 56.543 56.400 0.288 0.000 0.937 11 E CB 0.110 30.095 29.700 0.476 0.000 0.923 11 E HN 0.495 nan 8.360 nan 0.000 0.468 12 K N 2.143 122.604 120.400 0.101 0.000 2.440 12 K HA 0.019 4.637 4.320 0.497 0.000 0.275 12 K C 0.959 177.548 176.600 -0.018 0.000 1.082 12 K CA 1.249 57.563 56.287 0.046 0.000 1.135 12 K CB -0.471 32.051 32.500 0.037 0.000 0.864 12 K HN 0.659 nan 8.250 nan 0.000 0.479 13 G N 3.632 112.431 108.800 -0.001 0.000 2.184 13 G HA2 -0.282 3.977 3.960 0.497 0.000 0.264 13 G HA3 -0.282 3.977 3.960 0.497 0.000 0.264 13 G C -0.047 174.808 174.900 -0.075 0.000 0.975 13 G CA 0.291 45.370 45.100 -0.036 0.000 0.642 13 G HN 0.576 nan 8.290 nan 0.000 0.536 14 R N 0.649 121.104 120.500 -0.073 0.000 2.531 14 R HA 0.705 5.343 4.340 0.497 0.000 0.273 14 R C 0.630 177.004 176.300 0.124 0.000 1.070 14 R CA 0.557 56.565 56.100 -0.154 0.000 1.112 14 R CB 1.343 31.435 30.300 -0.347 0.000 1.049 14 R HN 0.769 nan 8.270 nan 0.000 0.508 15 S N -0.147 115.605 115.700 0.087 0.000 2.840 15 S HA 0.152 4.920 4.470 0.497 0.000 0.307 15 S C 0.730 175.428 174.600 0.164 0.000 1.180 15 S CA -0.796 57.551 58.200 0.245 0.000 0.846 15 S CB 0.433 63.723 63.200 0.151 0.000 1.233 15 S HN 0.642 nan 8.310 nan 0.000 0.548 16 Y N 2.377 122.562 120.300 -0.191 0.000 2.102 16 Y HA -0.280 4.568 4.550 0.497 0.000 0.280 16 Y C 2.302 178.135 175.900 -0.112 0.000 1.178 16 Y CA 2.854 60.643 58.100 -0.519 0.000 1.146 16 Y CB -0.797 37.447 38.460 -0.361 0.000 0.968 16 Y HN 0.910 nan 8.280 nan 0.000 0.504 17 E N -0.742 119.427 120.200 -0.050 0.000 2.110 17 E HA -0.204 4.444 4.350 0.497 0.000 0.193 17 E C 1.748 178.243 176.600 -0.175 0.000 0.988 17 E CA 1.570 57.897 56.400 -0.122 0.000 0.804 17 E CB -0.525 29.166 29.700 -0.015 0.000 0.745 17 E HN 0.531 nan 8.360 nan 0.000 0.458 18 D N 0.352 120.629 120.400 -0.205 0.000 2.117 18 D HA -0.129 4.809 4.640 0.497 0.000 0.197 18 D C 1.740 177.879 176.300 -0.270 0.000 0.987 18 D CA 1.124 54.945 54.000 -0.299 0.000 0.829 18 D CB -0.203 40.189 40.800 -0.681 0.000 0.961 18 D HN 0.239 nan 8.370 nan 0.000 0.460 19 F N 0.901 120.815 119.950 -0.060 0.000 2.259 19 F HA -0.073 4.753 4.527 0.498 0.000 0.298 19 F C 2.645 178.086 175.800 -0.599 0.000 1.088 19 F CA 0.434 58.333 58.000 -0.168 0.000 1.358 19 F CB -0.411 38.680 39.000 0.152 0.000 1.040 19 F HN -0.146 nan 8.300 nan 0.000 0.505 20 Q N 1.189 120.755 119.800 -0.389 0.000 2.124 20 Q HA -0.181 4.457 4.340 0.497 0.000 0.202 20 Q C 1.897 177.700 176.000 -0.328 0.000 0.977 20 Q CA 1.746 57.260 55.803 -0.481 0.000 0.850 20 Q CB -0.198 28.271 28.738 -0.449 0.000 0.901 20 Q HN 0.289 nan 8.270 nan 0.000 0.429 21 K N -0.906 119.330 120.400 -0.274 0.000 2.057 21 K HA -0.107 4.511 4.320 0.497 0.000 0.207 21 K C 1.977 178.291 176.600 -0.477 0.000 1.049 21 K CA 1.505 57.658 56.287 -0.222 0.000 0.931 21 K CB -0.101 32.361 32.500 -0.065 0.000 0.714 21 K HN 0.083 nan 8.250 nan 0.000 0.440 22 V N 0.599 120.047 119.914 -0.777 0.000 2.307 22 V HA -0.270 4.148 4.120 0.497 0.000 0.245 22 V C 2.057 177.817 176.094 -0.558 0.000 1.045 22 V CA 1.703 63.410 62.300 -0.989 0.000 1.024 22 V CB -0.655 30.610 31.823 -0.929 0.000 0.651 22 V HN 0.264 nan 8.190 nan 0.000 0.449 23 Y N 1.796 121.689 120.300 -0.678 0.000 2.114 23 Y HA -0.317 4.531 4.550 0.497 0.000 0.282 23 Y C 2.373 178.071 175.900 -0.338 0.000 1.165 23 Y CA 2.263 60.014 58.100 -0.582 0.000 1.148 23 Y CB -0.707 37.254 38.460 -0.831 0.000 0.972 23 Y HN 0.344 nan 8.280 nan 0.000 0.504 24 N N -0.276 118.432 118.700 0.012 0.000 2.120 24 N HA -0.198 4.841 4.740 0.497 0.000 0.188 24 N C 1.981 177.460 175.510 -0.051 0.000 1.024 24 N CA 0.790 53.865 53.050 0.042 0.000 0.852 24 N CB -0.328 38.179 38.487 0.033 0.000 1.003 24 N HN 0.489 nan 8.380 nan 0.000 0.424 25 A N 1.415 124.184 122.820 -0.085 0.000 1.902 25 A HA -0.107 4.511 4.320 0.497 0.000 0.217 25 A C 2.119 179.643 177.584 -0.099 0.000 1.181 25 A CA 1.014 53.031 52.037 -0.034 0.000 0.623 25 A CB -0.596 18.481 19.000 0.128 0.000 0.818 25 A HN 0.179 nan 8.150 nan 0.000 0.443 26 I N -0.237 120.233 120.570 -0.166 0.000 2.226 26 I HA -0.282 4.186 4.170 0.497 0.000 0.245 26 I C 2.957 179.040 176.117 -0.057 0.000 1.100 26 I CA 1.116 62.357 61.300 -0.099 0.000 1.374 26 I CB -0.335 37.547 38.000 -0.196 0.000 1.057 26 I HN 0.353 nan 8.210 nan 0.000 0.413 27 A N 0.772 123.471 122.820 -0.203 0.000 1.930 27 A HA -0.130 4.488 4.320 0.497 0.000 0.217 27 A C 2.294 179.867 177.584 -0.018 0.000 1.175 27 A CA 1.330 53.276 52.037 -0.152 0.000 0.627 27 A CB -0.776 18.109 19.000 -0.192 0.000 0.815 27 A HN 0.372 nan 8.150 nan 0.000 0.443 28 L N -0.813 120.402 121.223 -0.015 0.000 2.093 28 L HA -0.156 4.483 4.340 0.497 0.000 0.208 28 L C 2.612 179.492 176.870 0.016 0.000 1.085 28 L CA 1.805 56.650 54.840 0.008 0.000 0.755 28 L CB -0.315 41.743 42.059 -0.002 0.000 0.904 28 L HN 0.413 nan 8.230 nan 0.000 0.435 29 K N 0.066 120.461 120.400 -0.009 0.000 2.155 29 K HA -0.191 4.428 4.320 0.497 0.000 0.203 29 K C 2.134 178.862 176.600 0.214 0.000 1.052 29 K CA 0.879 57.140 56.287 -0.043 0.000 0.948 29 K CB 0.027 32.278 32.500 -0.415 0.000 0.728 29 K HN 0.058 nan 8.250 nan 0.000 0.448 30 L N 1.838 123.254 121.223 0.321 0.000 2.046 30 L HA -0.167 4.472 4.340 0.497 0.000 0.208 30 L C 2.387 179.369 176.870 0.187 0.000 1.077 30 L CA 1.692 56.692 54.840 0.267 0.000 0.747 30 L CB -0.534 41.584 42.059 0.098 0.000 0.896 30 L HN 0.137 nan 8.230 nan 0.000 0.432 31 R N -0.869 119.707 120.500 0.126 0.000 2.075 31 R HA -0.199 4.440 4.340 0.497 0.000 0.232 31 R C 2.225 178.594 176.300 0.115 0.000 1.126 31 R CA 1.513 57.676 56.100 0.106 0.000 0.963 31 R CB -0.138 30.207 30.300 0.074 0.000 0.858 31 R HN 0.429 nan 8.270 nan 0.000 0.435 32 E N 1.032 121.293 120.200 0.103 0.000 2.047 32 E HA -0.124 4.525 4.350 0.497 0.000 0.191 32 E C -0.092 176.581 176.600 0.122 0.000 0.987 32 E CA 1.434 57.886 56.400 0.086 0.000 0.799 32 E CB -0.054 29.668 29.700 0.036 0.000 0.752 32 E HN 0.210 nan 8.360 nan 0.000 0.449 33 D N 1.464 121.971 120.400 0.178 0.000 2.845 33 D HA 0.005 4.944 4.640 0.497 0.000 0.235 33 D C -0.073 176.396 176.300 0.281 0.000 1.158 33 D CA 0.192 54.341 54.000 0.248 0.000 0.990 33 D CB 0.151 41.154 40.800 0.338 0.000 1.094 33 D HN 0.375 nan 8.370 nan 0.000 0.486 34 D N -0.672 119.836 120.400 0.179 0.000 2.323 34 D HA -0.129 4.810 4.640 0.497 0.000 0.209 34 D C 1.289 177.589 176.300 -0.001 0.000 0.973 34 D CA 0.277 54.374 54.000 0.161 0.000 0.874 34 D CB 0.135 41.060 40.800 0.210 0.000 0.930 34 D HN 0.284 nan 8.370 nan 0.000 0.521 35 E N -0.750 119.342 120.200 -0.181 0.000 2.208 35 E HA -0.110 4.539 4.350 0.497 0.000 0.193 35 E C 0.012 176.319 176.600 -0.489 0.000 0.988 35 E CA -0.171 55.792 56.400 -0.729 0.000 0.828 35 E CB -0.139 29.290 29.700 -0.451 0.000 0.763 35 E HN 0.280 nan 8.360 nan 0.000 0.478 36 Y N 1.852 121.958 120.300 -0.323 0.000 2.811 36 Y HA -0.150 4.697 4.550 0.495 0.000 0.334 36 Y C 0.217 175.925 175.900 -0.320 0.000 1.247 36 Y CA 0.593 58.466 58.100 -0.378 0.000 1.526 36 Y CB 0.260 38.236 38.460 -0.806 0.000 1.284 36 Y HN 0.025 nan 8.280 nan 0.000 0.586 37 D N 4.395 124.172 120.400 -1.038 0.000 2.705 37 D HA -0.302 4.637 4.640 0.497 0.000 0.240 37 D C -0.346 175.765 176.300 -0.316 0.000 1.137 37 D CA 1.567 55.117 54.000 -0.749 0.000 0.677 37 D CB -1.598 38.670 40.800 -0.887 0.000 1.049 37 D HN 0.902 nan 8.370 nan 0.000 0.427 38 N N -0.281 118.279 118.700 -0.233 0.000 2.725 38 N HA -0.300 4.738 4.740 0.497 0.000 0.251 38 N C -0.094 175.480 175.510 0.107 0.000 1.031 38 N CA 0.909 53.935 53.050 -0.040 0.000 0.720 38 N CB -1.317 37.177 38.487 0.011 0.000 0.930 38 N HN 0.554 nan 8.380 nan 0.000 0.543 39 Y N -4.275 115.994 120.300 -0.053 0.000 4.841 39 Y HA -0.334 4.515 4.550 0.498 0.000 0.242 39 Y C 1.436 177.331 175.900 -0.008 0.000 1.002 39 Y CA 0.776 58.870 58.100 -0.010 0.000 2.011 39 Y CB -2.001 36.462 38.460 0.006 0.000 1.554 39 Y HN 0.438 nan 8.280 nan 0.000 0.618 40 I N -0.102 120.491 120.570 0.039 0.000 2.315 40 I HA -0.034 4.434 4.170 0.497 0.000 0.248 40 I C 1.794 177.947 176.117 0.059 0.000 1.117 40 I CA 1.402 62.722 61.300 0.032 0.000 1.404 40 I CB -0.547 37.444 38.000 -0.016 0.000 1.071 40 I HN 0.546 nan 8.210 nan 0.000 0.419 41 G N -0.387 108.445 108.800 0.054 0.000 2.796 41 G HA2 -0.298 3.961 3.960 0.497 0.000 0.571 41 G HA3 -0.298 3.961 3.960 0.497 0.000 0.571 41 G C -0.216 174.756 174.900 0.120 0.000 1.370 41 G CA -0.252 44.917 45.100 0.114 0.000 0.856 41 G HN 0.169 nan 8.290 nan 0.000 0.538 42 Y N 1.638 121.948 120.300 0.017 0.000 2.490 42 Y HA 0.244 5.091 4.550 0.495 0.000 0.281 42 Y C 2.708 178.450 175.900 -0.264 0.000 1.174 42 Y CA 1.361 59.306 58.100 -0.259 0.000 1.295 42 Y CB 0.114 38.100 38.460 -0.790 0.000 1.062 42 Y HN 0.785 nan 8.280 nan 0.000 0.522 43 G N 1.490 110.278 108.800 -0.019 0.000 2.480 43 G HA2 -0.238 4.020 3.960 0.497 0.000 0.216 43 G HA3 -0.238 4.020 3.960 0.497 0.000 0.216 43 G C -0.579 174.316 174.900 -0.007 0.000 1.200 43 G CA 0.864 45.940 45.100 -0.040 0.000 0.782 43 G HN 0.267 nan 8.290 nan 0.000 0.554 44 P HA -0.065 nan 4.420 nan 0.000 0.215 44 P C 2.137 179.477 177.300 0.067 0.000 1.157 44 P CA 0.789 63.921 63.100 0.053 0.000 0.868 44 P CB -0.150 31.584 31.700 0.057 0.000 0.788 45 V N -0.655 119.303 119.914 0.074 0.000 2.515 45 V HA -0.190 4.228 4.120 0.497 0.000 0.250 45 V C 2.084 178.179 176.094 0.001 0.000 1.058 45 V CA 1.550 63.885 62.300 0.059 0.000 1.064 45 V CB -1.046 30.837 31.823 0.099 0.000 0.675 45 V HN 0.010 nan 8.190 nan 0.000 0.461 46 L N -0.956 120.241 121.223 -0.043 0.000 2.093 46 L HA -0.106 4.532 4.340 0.497 0.000 0.208 46 L C 2.455 179.359 176.870 0.057 0.000 1.085 46 L CA 1.206 56.011 54.840 -0.058 0.000 0.755 46 L CB -0.575 41.384 42.059 -0.166 0.000 0.904 46 L HN 0.229 nan 8.230 nan 0.000 0.435 47 V N -0.155 119.817 119.914 0.097 0.000 2.295 47 V HA -0.288 4.130 4.120 0.497 0.000 0.246 47 V C 2.645 178.923 176.094 0.307 0.000 1.049 47 V CA 1.804 64.236 62.300 0.220 0.000 1.024 47 V CB -0.659 31.243 31.823 0.131 0.000 0.648 47 V HN 0.442 nan 8.190 nan 0.000 0.447 48 R N -0.365 120.258 120.500 0.205 0.000 2.081 48 R HA -0.175 4.463 4.340 0.497 0.000 0.235 48 R C 2.293 178.623 176.300 0.050 0.000 1.131 48 R CA 1.689 57.911 56.100 0.203 0.000 0.960 48 R CB -0.344 29.990 30.300 0.056 0.000 0.856 48 R HN 0.446 nan 8.270 nan 0.000 0.436 49 L N 0.687 121.894 121.223 -0.027 0.000 2.012 49 L HA -0.102 4.537 4.340 0.497 0.000 0.210 49 L C 2.267 179.122 176.870 -0.024 0.000 1.073 49 L CA 2.246 56.994 54.840 -0.154 0.000 0.748 49 L CB -0.744 41.178 42.059 -0.228 0.000 0.891 49 L HN 0.220 nan 8.230 nan 0.000 0.431 50 A N -0.343 122.561 122.820 0.140 0.000 1.940 50 A HA -0.284 4.334 4.320 0.497 0.000 0.219 50 A C 2.276 180.025 177.584 0.276 0.000 1.176 50 A CA 1.887 54.052 52.037 0.214 0.000 0.631 50 A CB -1.449 17.726 19.000 0.292 0.000 0.814 50 A HN 0.845 nan 8.150 nan 0.000 0.446 51 W N -0.117 121.322 121.300 0.232 0.000 2.381 51 W HA -0.169 4.798 4.660 0.512 0.000 0.301 51 W C 1.772 178.483 176.519 0.320 0.000 1.205 51 W CA 1.587 59.105 57.345 0.288 0.000 1.285 51 W CB -0.668 29.032 29.460 0.401 0.000 1.133 51 W HN 0.575 nan 8.180 nan 0.000 0.521 52 H N 1.131 119.990 119.070 -0.351 0.000 2.457 52 H HA -0.135 4.758 4.556 0.562 0.000 0.294 52 H C 2.223 177.410 175.328 -0.234 0.000 1.064 52 H CA 1.723 57.448 56.048 -0.538 0.000 1.330 52 H CB 0.110 29.632 29.762 -0.401 0.000 1.395 52 H HN 0.295 nan 8.280 nan 0.000 0.541 53 I N -1.495 119.079 120.570 0.006 0.000 2.676 53 I HA -0.053 4.416 4.170 0.497 0.000 0.259 53 I C 1.883 178.072 176.117 0.121 0.000 1.194 53 I CA 1.004 62.350 61.300 0.077 0.000 1.473 53 I CB 0.075 38.138 38.000 0.105 0.000 1.096 53 I HN -0.095 nan 8.210 nan 0.000 0.443 54 S N 1.150 116.919 115.700 0.115 0.000 2.456 54 S HA 0.200 4.969 4.470 0.497 0.000 0.224 54 S C 1.964 176.673 174.600 0.182 0.000 1.035 54 S CA 0.659 58.946 58.200 0.145 0.000 0.940 54 S CB -0.361 62.930 63.200 0.151 0.000 0.799 54 S HN 0.666 nan 8.310 nan 0.000 0.508 55 G N 1.908 110.750 108.800 0.069 0.000 2.776 55 G HA2 -0.092 4.167 3.960 0.497 0.000 0.209 55 G HA3 -0.092 4.167 3.960 0.497 0.000 0.209 55 G C 1.341 176.257 174.900 0.027 0.000 1.145 55 G CA 1.233 46.343 45.100 0.016 0.000 0.791 55 G HN 0.603 nan 8.290 nan 0.000 0.530 56 T N -3.539 111.046 114.554 0.050 0.000 3.118 56 T HA -0.035 4.614 4.350 0.497 0.000 0.260 56 T C 0.939 175.735 174.700 0.159 0.000 1.139 56 T CA -0.554 61.593 62.100 0.079 0.000 1.085 56 T CB -0.116 68.808 68.868 0.092 0.000 0.934 56 T HN 0.208 nan 8.240 nan 0.000 0.518 57 W N 3.083 124.396 121.300 0.022 0.000 2.231 57 W HA 0.359 5.306 4.660 0.478 0.000 0.341 57 W C -0.495 176.015 176.519 -0.016 0.000 1.298 57 W CA -0.369 56.991 57.345 0.025 0.000 1.266 57 W CB 0.278 29.764 29.460 0.044 0.000 1.172 57 W HN 0.032 nan 8.180 nan 0.000 0.568 58 D N 5.083 125.114 120.400 -0.615 0.000 2.471 58 D HA 0.076 5.015 4.640 0.497 0.000 0.245 58 D C 0.986 176.526 176.300 -1.266 0.000 1.116 58 D CA -0.419 53.154 54.000 -0.710 0.000 0.853 58 D CB 1.295 41.918 40.800 -0.294 0.000 1.123 58 D HN 0.587 nan 8.370 nan 0.000 0.540 59 K N 2.648 122.106 120.400 -1.570 0.000 2.281 59 K HA -0.184 4.435 4.320 0.497 0.000 0.203 59 K C 0.666 176.832 176.600 -0.722 0.000 1.046 59 K CA 1.234 56.648 56.287 -1.455 0.000 0.938 59 K CB -0.185 31.694 32.500 -1.034 0.000 0.737 59 K HN 0.417 nan 8.250 nan 0.000 0.458 60 H N 1.306 120.122 119.070 -0.423 0.000 2.428 60 H HA -0.053 4.793 4.556 0.483 0.000 0.296 60 H C 0.801 176.015 175.328 -0.189 0.000 1.062 60 H CA 1.613 57.517 56.048 -0.240 0.000 1.350 60 H CB 0.119 29.765 29.762 -0.194 0.000 1.403 60 H HN 0.670 nan 8.280 nan 0.000 0.533 61 D N -2.248 118.085 120.400 -0.112 0.000 2.525 61 D HA 0.018 4.956 4.640 0.497 0.000 0.231 61 D C 0.077 176.325 176.300 -0.087 0.000 1.216 61 D CA -0.217 53.735 54.000 -0.079 0.000 0.813 61 D CB -0.475 40.295 40.800 -0.051 0.000 1.108 61 D HN 0.077 nan 8.370 nan 0.000 0.524 62 N N 0.726 119.346 118.700 -0.133 0.000 2.725 62 N HA -0.187 4.852 4.740 0.497 0.000 0.249 62 N C -0.632 174.938 175.510 0.101 0.000 1.103 62 N CA 1.287 54.362 53.050 0.042 0.000 0.707 62 N CB -1.730 36.811 38.487 0.089 0.000 1.043 62 N HN 0.603 nan 8.380 nan 0.000 0.553 63 T N -3.216 111.350 114.554 0.020 0.000 2.849 63 T HA 0.636 5.284 4.350 0.497 0.000 0.284 63 T C 1.355 176.169 174.700 0.190 0.000 1.004 63 T CA 0.222 62.385 62.100 0.103 0.000 1.021 63 T CB 1.446 70.337 68.868 0.039 0.000 1.013 63 T HN 1.100 nan 8.240 nan 0.000 0.527 64 G N 0.224 109.158 108.800 0.222 0.000 2.601 64 G HA2 0.323 4.582 3.960 0.497 0.000 0.252 64 G HA3 0.323 4.582 3.960 0.497 0.000 0.252 64 G C 0.399 175.518 174.900 0.366 0.000 1.294 64 G CA 0.089 45.342 45.100 0.254 0.000 0.912 64 G HN 2.795 nan 8.290 nan 0.000 0.574 65 G N -2.982 106.025 108.800 0.346 0.000 2.707 65 G HA2 0.320 4.578 3.960 0.497 0.000 0.686 65 G HA3 0.320 4.578 3.960 0.497 0.000 0.686 65 G C 1.137 176.156 174.900 0.199 0.000 1.315 65 G CA 1.067 46.332 45.100 0.274 0.000 0.832 65 G HN 2.464 nan 8.290 nan 0.000 0.573 66 S N -0.829 114.950 115.700 0.133 0.000 2.447 66 S HA -0.126 4.643 4.470 0.497 0.000 0.233 66 S C 1.909 176.597 174.600 0.147 0.000 1.006 66 S CA 1.890 60.181 58.200 0.152 0.000 0.957 66 S CB -0.331 62.934 63.200 0.109 0.000 0.773 66 S HN 1.399 nan 8.310 nan 0.000 0.507 67 Y N 2.888 123.171 120.300 -0.028 0.000 2.114 67 Y HA -0.079 4.767 4.550 0.493 0.000 0.282 67 Y C 2.384 178.227 175.900 -0.094 0.000 1.165 67 Y CA 1.684 59.714 58.100 -0.116 0.000 1.148 67 Y CB -0.935 37.367 38.460 -0.263 0.000 0.972 67 Y HN 0.359 nan 8.280 nan 0.000 0.504 68 G N -1.578 107.269 108.800 0.078 0.000 2.813 68 G HA2 0.194 4.452 3.960 0.497 0.000 0.209 68 G HA3 0.194 4.452 3.960 0.497 0.000 0.209 68 G C 1.234 176.191 174.900 0.095 0.000 1.150 68 G CA 0.311 45.443 45.100 0.053 0.000 0.785 68 G HN 0.930 nan 8.290 nan 0.000 0.535 69 G N 0.383 109.269 108.800 0.143 0.000 2.249 69 G HA2 -0.316 3.942 3.960 0.497 0.000 0.273 69 G HA3 -0.316 3.942 3.960 0.497 0.000 0.273 69 G C 1.184 176.286 174.900 0.337 0.000 1.036 69 G CA 1.449 46.692 45.100 0.239 0.000 0.824 69 G HN 1.102 nan 8.290 nan 0.000 0.504 70 T N -3.396 111.365 114.554 0.344 0.000 3.072 70 T HA -0.063 4.585 4.350 0.497 0.000 0.266 70 T C 1.798 176.690 174.700 0.320 0.000 1.127 70 T CA 1.380 63.710 62.100 0.383 0.000 1.107 70 T CB -0.150 68.954 68.868 0.393 0.000 0.910 70 T HN 0.713 nan 8.240 nan 0.000 0.513 71 Y N 3.425 123.857 120.300 0.219 0.000 2.384 71 Y HA -0.182 4.660 4.550 0.488 0.000 0.289 71 Y C 2.450 178.386 175.900 0.060 0.000 1.152 71 Y CA 1.410 59.572 58.100 0.103 0.000 1.258 71 Y CB -0.305 38.099 38.460 -0.093 0.000 0.979 71 Y HN 0.304 nan 8.280 nan 0.000 0.549 72 R N -1.019 119.494 120.500 0.022 0.000 2.285 72 R HA -0.054 4.584 4.340 0.497 0.000 0.213 72 R C -0.515 175.462 176.300 -0.538 0.000 1.068 72 R CA 0.347 56.281 56.100 -0.276 0.000 1.004 72 R CB -0.702 29.515 30.300 -0.138 0.000 0.873 72 R HN 0.181 nan 8.270 nan 0.000 0.467 73 F N 2.538 122.425 119.950 -0.106 0.000 2.397 73 F HA 0.254 5.075 4.527 0.491 0.000 0.331 73 F C 1.552 177.269 175.800 -0.137 0.000 1.090 73 F CA -1.563 56.371 58.000 -0.110 0.000 1.065 73 F CB 1.648 40.632 39.000 -0.026 0.000 1.184 73 F HN -0.137 nan 8.300 nan 0.000 0.499 74 K N 1.366 121.821 120.400 0.091 0.000 2.103 74 K HA -0.246 4.372 4.320 0.497 0.000 0.207 74 K C 1.722 178.360 176.600 0.062 0.000 1.048 74 K CA 1.942 58.246 56.287 0.027 0.000 0.930 74 K CB -0.237 32.269 32.500 0.009 0.000 0.716 74 K HN 0.627 nan 8.250 nan 0.000 0.444 75 K N 1.300 121.741 120.400 0.069 0.000 2.063 75 K HA -0.235 4.383 4.320 0.497 0.000 0.208 75 K C 2.236 178.868 176.600 0.053 0.000 1.048 75 K CA 2.007 58.325 56.287 0.052 0.000 0.928 75 K CB -0.014 32.511 32.500 0.042 0.000 0.713 75 K HN 0.410 nan 8.250 nan 0.000 0.442 76 E N -0.674 119.567 120.200 0.067 0.000 2.076 76 E HA -0.147 4.502 4.350 0.497 0.000 0.190 76 E C 1.847 178.418 176.600 -0.049 0.000 0.979 76 E CA 0.586 57.016 56.400 0.049 0.000 0.807 76 E CB -0.161 29.607 29.700 0.113 0.000 0.761 76 E HN 0.323 nan 8.360 nan 0.000 0.454 77 F N 1.879 121.590 119.950 -0.399 0.000 2.154 77 F HA -0.166 4.660 4.527 0.499 0.000 0.301 77 F C 1.430 177.084 175.800 -0.243 0.000 1.087 77 F CA 1.833 59.458 58.000 -0.624 0.000 1.274 77 F CB -0.045 38.564 39.000 -0.652 0.000 1.009 77 F HN 0.043 nan 8.300 nan 0.000 0.485 78 N N -0.546 118.152 118.700 -0.002 0.000 2.322 78 N HA -0.056 4.982 4.740 0.497 0.000 0.194 78 N C -0.342 175.163 175.510 -0.007 0.000 1.126 78 N CA -0.140 52.909 53.050 -0.002 0.000 0.845 78 N CB -0.113 38.404 38.487 0.050 0.000 0.976 78 N HN 0.093 nan 8.380 nan 0.000 0.475 79 D N 1.646 122.043 120.400 -0.004 0.000 2.531 79 D HA -0.022 4.916 4.640 0.497 0.000 0.239 79 D C -1.490 174.819 176.300 0.015 0.000 1.144 79 D CA -1.645 52.364 54.000 0.015 0.000 0.869 79 D CB 1.081 41.897 40.800 0.028 0.000 1.160 79 D HN 0.059 nan 8.370 nan 0.000 0.484 80 P HA -0.119 nan 4.420 nan 0.000 0.217 80 P C 1.162 178.492 177.300 0.051 0.000 1.148 80 P CA 0.968 64.084 63.100 0.028 0.000 0.828 80 P CB 0.202 31.919 31.700 0.028 0.000 0.783 81 S N -0.922 114.810 115.700 0.053 0.000 2.469 81 S HA -0.074 4.694 4.470 0.497 0.000 0.238 81 S C 1.343 176.049 174.600 0.176 0.000 0.998 81 S CA 0.943 59.194 58.200 0.084 0.000 0.957 81 S CB -0.722 62.471 63.200 -0.011 0.000 0.764 81 S HN 0.241 nan 8.310 nan 0.000 0.514 82 N N 1.261 120.038 118.700 0.128 0.000 2.230 82 N HA 0.285 5.324 4.740 0.497 0.000 0.202 82 N C 0.026 175.553 175.510 0.029 0.000 1.119 82 N CA -0.015 53.122 53.050 0.145 0.000 0.851 82 N CB 0.151 38.735 38.487 0.161 0.000 0.990 82 N HN 0.295 nan 8.380 nan 0.000 0.497 83 A N 0.012 122.846 122.820 0.024 0.000 2.548 83 A HA 0.444 5.062 4.320 0.497 0.000 0.247 83 A C 1.467 179.040 177.584 -0.018 0.000 1.067 83 A CA 0.888 52.917 52.037 -0.013 0.000 0.757 83 A CB -0.339 18.668 19.000 0.012 0.000 0.996 83 A HN 0.441 nan 8.150 nan 0.000 0.504 84 G N 1.236 110.004 108.800 -0.052 0.000 2.254 84 G HA2 -0.246 4.013 3.960 0.497 0.000 0.225 84 G HA3 -0.246 4.013 3.960 0.497 0.000 0.225 84 G C 0.857 175.736 174.900 -0.036 0.000 1.003 84 G CA 0.303 45.371 45.100 -0.053 0.000 0.622 84 G HN 0.748 nan 8.290 nan 0.000 0.507 85 L N 0.737 121.922 121.223 -0.063 0.000 2.376 85 L HA -0.012 4.626 4.340 0.497 0.000 0.219 85 L C 2.898 179.764 176.870 -0.006 0.000 1.133 85 L CA 1.621 56.418 54.840 -0.072 0.000 0.816 85 L CB -0.353 41.618 42.059 -0.147 0.000 0.933 85 L HN 0.311 nan 8.230 nan 0.000 0.449 86 Q N -0.009 119.745 119.800 -0.076 0.000 2.197 86 Q HA -0.205 4.433 4.340 0.497 0.000 0.207 86 Q C 1.949 178.090 176.000 0.236 0.000 0.984 86 Q CA 1.424 57.249 55.803 0.036 0.000 0.869 86 Q CB -0.317 28.391 28.738 -0.050 0.000 0.906 86 Q HN 0.465 nan 8.270 nan 0.000 0.426 87 N N -0.201 118.593 118.700 0.157 0.000 2.104 87 N HA -0.125 4.914 4.740 0.497 0.000 0.190 87 N C 1.799 177.417 175.510 0.179 0.000 1.024 87 N CA 1.558 54.720 53.050 0.187 0.000 0.853 87 N CB -0.544 38.048 38.487 0.174 0.000 1.008 87 N HN 0.433 nan 8.380 nan 0.000 0.424 88 G N 0.196 109.068 108.800 0.119 0.000 2.402 88 G HA2 -0.220 4.038 3.960 0.497 0.000 0.216 88 G HA3 -0.220 4.038 3.960 0.497 0.000 0.216 88 G C 1.415 176.402 174.900 0.145 0.000 1.162 88 G CA 0.120 45.256 45.100 0.060 0.000 0.777 88 G HN 0.265 nan 8.290 nan 0.000 0.539 89 F N 1.467 121.476 119.950 0.099 0.000 2.095 89 F HA -0.016 4.809 4.527 0.497 0.000 0.298 89 F C 2.592 178.518 175.800 0.211 0.000 1.104 89 F CA 2.113 60.250 58.000 0.229 0.000 1.232 89 F CB -0.038 39.263 39.000 0.502 0.000 0.987 89 F HN 0.105 nan 8.300 nan 0.000 0.475 90 K N -0.499 120.084 120.400 0.306 0.000 2.097 90 K HA -0.257 4.361 4.320 0.497 0.000 0.206 90 K C 2.278 178.850 176.600 -0.046 0.000 1.049 90 K CA 1.742 58.111 56.287 0.137 0.000 0.933 90 K CB -0.670 31.945 32.500 0.192 0.000 0.717 90 K HN 0.359 nan 8.250 nan 0.000 0.442 91 F N 1.582 121.372 119.950 -0.267 0.000 2.126 91 F HA -0.163 4.663 4.527 0.498 0.000 0.299 91 F C 1.589 177.188 175.800 -0.335 0.000 1.096 91 F CA 1.414 59.125 58.000 -0.481 0.000 1.255 91 F CB -0.072 38.444 39.000 -0.807 0.000 0.997 91 F HN -0.033 nan 8.300 nan 0.000 0.479 92 L N -0.094 121.117 121.223 -0.020 0.000 2.395 92 L HA -0.088 4.551 4.340 0.497 0.000 0.218 92 L C 2.301 179.030 176.870 -0.235 0.000 1.130 92 L CA 0.894 55.673 54.840 -0.102 0.000 0.826 92 L CB -0.730 41.328 42.059 -0.003 0.000 0.941 92 L HN 0.247 nan 8.230 nan 0.000 0.451 93 E N 1.127 121.150 120.200 -0.294 0.000 2.049 93 E HA -0.225 4.424 4.350 0.497 0.000 0.198 93 E C -0.608 175.885 176.600 -0.178 0.000 1.007 93 E CA 1.757 58.005 56.400 -0.253 0.000 0.809 93 E CB -0.521 29.056 29.700 -0.205 0.000 0.749 93 E HN 0.309 nan 8.360 nan 0.000 0.450 94 P HA -0.134 nan 4.420 nan 0.000 0.221 94 P C 1.370 178.569 177.300 -0.170 0.000 1.150 94 P CA 0.935 63.918 63.100 -0.195 0.000 0.800 94 P CB -0.091 31.466 31.700 -0.238 0.000 0.787 95 I N -0.239 120.225 120.570 -0.177 0.000 2.179 95 I HA -0.218 4.250 4.170 0.497 0.000 0.242 95 I C 2.586 178.715 176.117 0.019 0.000 1.088 95 I CA 1.615 62.877 61.300 -0.064 0.000 1.357 95 I CB -1.965 35.959 38.000 -0.127 0.000 1.051 95 I HN 0.126 nan 8.210 nan 0.000 0.409 96 H N 0.821 119.794 119.070 -0.161 0.000 2.387 96 H HA -0.171 4.683 4.556 0.497 0.000 0.299 96 H C 2.386 177.606 175.328 -0.179 0.000 1.090 96 H CA 1.289 57.226 56.048 -0.184 0.000 1.332 96 H CB 0.351 29.990 29.762 -0.205 0.000 1.386 96 H HN 0.184 nan 8.280 nan 0.000 0.516 97 K N 0.732 121.096 120.400 -0.060 0.000 2.057 97 K HA -0.191 4.427 4.320 0.497 0.000 0.207 97 K C 2.132 178.620 176.600 -0.185 0.000 1.049 97 K CA 1.694 57.900 56.287 -0.134 0.000 0.931 97 K CB 0.054 32.474 32.500 -0.133 0.000 0.714 97 K HN 0.344 nan 8.250 nan 0.000 0.440 98 E N -0.754 119.292 120.200 -0.256 0.000 2.152 98 E HA -0.111 4.537 4.350 0.497 0.000 0.192 98 E C -0.377 175.786 176.600 -0.728 0.000 0.983 98 E CA 0.709 56.796 56.400 -0.521 0.000 0.818 98 E CB 0.214 29.496 29.700 -0.697 0.000 0.758 98 E HN 0.193 nan 8.360 nan 0.000 0.467 99 F N 0.525 120.341 119.950 -0.222 0.000 2.471 99 F HA 0.303 5.128 4.527 0.497 0.000 0.318 99 F C -1.917 173.555 175.800 -0.546 0.000 1.308 99 F CA -2.093 55.613 58.000 -0.491 0.000 1.162 99 F CB 1.590 40.144 39.000 -0.744 0.000 1.383 99 F HN -0.010 nan 8.300 nan 0.000 0.552 100 P HA -0.139 nan 4.420 nan 0.000 0.230 100 P C 1.406 178.702 177.300 -0.008 0.000 1.158 100 P CA 1.105 64.151 63.100 -0.090 0.000 0.769 100 P CB -0.067 31.593 31.700 -0.067 0.000 0.807 101 W N -0.344 121.016 121.300 0.101 0.000 2.678 101 W HA 0.183 5.142 4.660 0.498 0.000 0.256 101 W C 0.709 177.299 176.519 0.118 0.000 1.280 101 W CA -0.491 56.902 57.345 0.081 0.000 1.345 101 W CB -1.221 28.267 29.460 0.046 0.000 1.118 101 W HN -0.151 nan 8.180 nan 0.000 0.629 102 I N 3.812 124.201 120.570 -0.301 0.000 2.575 102 I HA 0.035 4.503 4.170 0.497 0.000 0.285 102 I C 1.148 177.290 176.117 0.042 0.000 1.085 102 I CA -0.109 61.085 61.300 -0.176 0.000 1.403 102 I CB 1.134 38.765 38.000 -0.615 0.000 1.409 102 I HN -0.113 nan 8.210 nan 0.000 0.557 103 S N 4.272 120.019 115.700 0.079 0.000 2.600 103 S HA 0.135 4.904 4.470 0.497 0.000 0.265 103 S C 0.974 175.468 174.600 -0.177 0.000 1.325 103 S CA -0.391 57.812 58.200 0.005 0.000 1.002 103 S CB 1.548 64.732 63.200 -0.027 0.000 0.921 103 S HN 0.726 nan 8.310 nan 0.000 0.554 104 S N 1.725 117.301 115.700 -0.207 0.000 2.355 104 S HA 0.020 4.788 4.470 0.497 0.000 0.222 104 S C 2.155 176.247 174.600 -0.847 0.000 1.031 104 S CA 1.169 59.012 58.200 -0.595 0.000 0.993 104 S CB -1.183 61.810 63.200 -0.345 0.000 0.859 104 S HN 0.950 nan 8.310 nan 0.000 0.453 105 G N 1.682 110.281 108.800 -0.335 0.000 2.418 105 G HA2 -0.230 4.029 3.960 0.497 0.000 0.217 105 G HA3 -0.230 4.029 3.960 0.497 0.000 0.217 105 G C 1.034 175.922 174.900 -0.021 0.000 1.158 105 G CA 1.069 46.109 45.100 -0.101 0.000 0.771 105 G HN 0.368 nan 8.290 nan 0.000 0.545 106 D N -0.053 120.347 120.400 0.001 0.000 2.117 106 D HA -0.087 4.852 4.640 0.497 0.000 0.197 106 D C 2.375 178.767 176.300 0.153 0.000 0.987 106 D CA 0.510 54.685 54.000 0.292 0.000 0.829 106 D CB -0.332 40.705 40.800 0.395 0.000 0.961 106 D HN 0.228 nan 8.370 nan 0.000 0.460 107 L N 0.041 121.142 121.223 -0.205 0.000 2.017 107 L HA -0.142 4.497 4.340 0.497 0.000 0.208 107 L C 1.948 178.739 176.870 -0.130 0.000 1.073 107 L CA 1.562 56.202 54.840 -0.334 0.000 0.745 107 L CB -0.679 40.976 42.059 -0.674 0.000 0.894 107 L HN -0.101 nan 8.230 nan 0.000 0.432 108 F N -0.069 119.867 119.950 -0.023 0.000 2.134 108 F HA -0.156 4.670 4.527 0.499 0.000 0.299 108 F C 2.892 178.713 175.800 0.035 0.000 1.097 108 F CA 1.146 59.148 58.000 0.003 0.000 1.264 108 F CB -1.857 37.164 39.000 0.036 0.000 1.001 108 F HN 0.330 nan 8.300 nan 0.000 0.479 109 S N 0.265 116.133 115.700 0.280 0.000 2.368 109 S HA -0.138 4.630 4.470 0.497 0.000 0.224 109 S C 1.998 176.705 174.600 0.178 0.000 1.029 109 S CA 0.879 59.245 58.200 0.277 0.000 0.988 109 S CB -1.052 62.383 63.200 0.391 0.000 0.838 109 S HN 0.263 nan 8.310 nan 0.000 0.462 110 L N 2.897 124.109 121.223 -0.019 0.000 2.131 110 L HA 0.190 4.828 4.340 0.497 0.000 0.210 110 L C 2.394 179.112 176.870 -0.253 0.000 1.092 110 L CA 1.727 56.272 54.840 -0.491 0.000 0.759 110 L CB -1.427 40.130 42.059 -0.837 0.000 0.903 110 L HN 0.397 nan 8.230 nan 0.000 0.435 111 G N -1.002 107.729 108.800 -0.116 0.000 2.440 111 G HA2 -0.243 4.015 3.960 0.497 0.000 0.218 111 G HA3 -0.243 4.015 3.960 0.497 0.000 0.218 111 G C 1.511 176.394 174.900 -0.028 0.000 1.154 111 G CA 0.635 45.685 45.100 -0.083 0.000 0.767 111 G HN 0.578 nan 8.290 nan 0.000 0.552 112 G N 0.257 109.118 108.800 0.102 0.000 2.402 112 G HA2 -0.107 4.151 3.960 0.497 0.000 0.216 112 G HA3 -0.107 4.151 3.960 0.497 0.000 0.216 112 G C 1.785 176.858 174.900 0.288 0.000 1.162 112 G CA 1.123 46.381 45.100 0.264 0.000 0.777 112 G HN 0.311 nan 8.290 nan 0.000 0.539 113 V N 1.147 121.222 119.914 0.268 0.000 2.287 113 V HA -0.203 4.216 4.120 0.497 0.000 0.248 113 V C 3.192 179.356 176.094 0.118 0.000 1.053 113 V CA 2.426 64.878 62.300 0.255 0.000 1.027 113 V CB -0.944 31.017 31.823 0.230 0.000 0.646 113 V HN 0.400 nan 8.190 nan 0.000 0.447 114 T N 0.328 114.845 114.554 -0.062 0.000 2.746 114 T HA -0.169 4.480 4.350 0.497 0.000 0.267 114 T C 2.060 176.630 174.700 -0.215 0.000 1.039 114 T CA 1.623 63.515 62.100 -0.347 0.000 1.142 114 T CB -0.465 67.979 68.868 -0.707 0.000 0.866 114 T HN 0.577 nan 8.240 nan 0.000 0.444 115 A N 1.075 123.812 122.820 -0.137 0.000 1.877 115 A HA -0.063 4.556 4.320 0.497 0.000 0.216 115 A C 2.613 180.152 177.584 -0.074 0.000 1.186 115 A CA 1.491 53.469 52.037 -0.099 0.000 0.620 115 A CB -1.125 17.831 19.000 -0.074 0.000 0.822 115 A HN 0.340 nan 8.150 nan 0.000 0.443 116 V N 0.136 119.992 119.914 -0.096 0.000 2.287 116 V HA -0.347 4.071 4.120 0.497 0.000 0.248 116 V C 2.696 178.649 176.094 -0.235 0.000 1.053 116 V CA 2.386 64.530 62.300 -0.261 0.000 1.027 116 V CB -0.963 30.599 31.823 -0.435 0.000 0.646 116 V HN 0.652 nan 8.190 nan 0.000 0.447 117 Q N -0.778 118.968 119.800 -0.089 0.000 2.079 117 Q HA -0.180 4.459 4.340 0.497 0.000 0.200 117 Q C 2.309 178.335 176.000 0.044 0.000 0.974 117 Q CA 1.227 57.032 55.803 0.002 0.000 0.840 117 Q CB -0.188 28.663 28.738 0.189 0.000 0.898 117 Q HN 0.597 nan 8.270 nan 0.000 0.430 118 E N 0.471 120.692 120.200 0.035 0.000 2.204 118 E HA -0.076 4.572 4.350 0.497 0.000 0.194 118 E C 1.489 178.113 176.600 0.040 0.000 0.989 118 E CA 0.821 57.245 56.400 0.041 0.000 0.824 118 E CB -0.009 29.680 29.700 -0.018 0.000 0.756 118 E HN 0.445 nan 8.360 nan 0.000 0.477 119 M N 0.152 119.767 119.600 0.024 0.000 2.639 119 M HA 0.001 4.779 4.480 0.497 0.000 0.220 119 M C -0.222 176.136 176.300 0.097 0.000 1.155 119 M CA 0.408 55.745 55.300 0.062 0.000 1.003 119 M CB -0.054 32.591 32.600 0.076 0.000 1.725 119 M HN -0.025 nan 8.290 nan 0.000 0.489 120 Q N -1.470 118.376 119.800 0.076 0.000 2.493 120 Q HA -0.132 4.507 4.340 0.497 0.000 0.260 120 Q C 0.495 176.579 176.000 0.139 0.000 0.905 120 Q CA 0.268 56.145 55.803 0.124 0.000 1.140 120 Q CB -2.309 26.525 28.738 0.160 0.000 1.435 120 Q HN 0.738 nan 8.270 nan 0.000 0.581 121 G N 1.157 109.880 108.800 -0.129 0.000 2.553 121 G HA2 0.488 4.747 3.960 0.497 0.000 0.278 121 G HA3 0.488 4.747 3.960 0.497 0.000 0.278 121 G C -2.155 172.346 174.900 -0.665 0.000 1.349 121 G CA -0.705 43.965 45.100 -0.718 0.000 1.037 121 G HN 0.048 nan 8.290 nan 0.000 0.508 122 P HA 0.183 nan 4.420 nan 0.000 0.272 122 P C -0.604 176.553 177.300 -0.238 0.000 1.230 122 P CA -0.447 62.373 63.100 -0.468 0.000 0.788 122 P CB 0.735 32.133 31.700 -0.504 0.000 0.949 123 K N 1.627 121.987 120.400 -0.065 0.000 2.401 123 K HA 0.243 4.861 4.320 0.497 0.000 0.278 123 K C 0.174 176.771 176.600 -0.004 0.000 1.018 123 K CA -0.028 56.252 56.287 -0.010 0.000 0.981 123 K CB 0.061 32.572 32.500 0.017 0.000 0.933 123 K HN 0.408 nan 8.250 nan 0.000 0.477 124 I N 5.287 125.894 120.570 0.061 0.000 2.390 124 I HA 0.235 4.704 4.170 0.497 0.000 0.283 124 I C -2.304 173.896 176.117 0.138 0.000 1.016 124 I CA -2.887 58.480 61.300 0.111 0.000 1.151 124 I CB 1.052 39.189 38.000 0.229 0.000 1.293 124 I HN 0.127 nan 8.210 nan 0.000 0.458 125 P HA 0.040 nan 4.420 nan 0.000 0.268 125 P C -1.020 176.348 177.300 0.114 0.000 1.205 125 P CA 0.216 63.333 63.100 0.028 0.000 0.771 125 P CB 0.562 32.222 31.700 -0.067 0.000 0.858 126 W N 4.089 125.325 121.300 -0.106 0.000 3.022 126 W HA 0.475 5.430 4.660 0.493 0.000 0.335 126 W C -1.073 175.332 176.519 -0.189 0.000 1.133 126 W CA -0.637 56.679 57.345 -0.049 0.000 1.219 126 W CB 1.714 31.292 29.460 0.197 0.000 1.409 126 W HN 0.210 nan 8.180 nan 0.000 0.507 127 R N 4.339 124.213 120.500 -1.043 0.000 2.562 127 R HA 0.590 5.228 4.340 0.497 0.000 0.298 127 R C -0.113 175.246 176.300 -1.570 0.000 0.961 127 R CA -0.760 54.653 56.100 -1.146 0.000 0.881 127 R CB 1.259 30.968 30.300 -0.985 0.000 1.159 127 R HN 0.665 nan 8.270 nan 0.000 0.450 128 C N -0.545 118.042 119.300 -1.188 0.000 2.396 128 C HA 0.890 5.648 4.460 0.497 0.000 0.359 128 C C 1.359 176.191 174.990 -0.263 0.000 1.307 128 C CA 0.542 59.058 59.018 -0.838 0.000 2.392 128 C CB 0.484 27.852 27.740 -0.621 0.000 2.245 128 C HN 1.054 nan 8.230 nan 0.000 0.615 129 G N 0.494 109.247 108.800 -0.078 0.000 2.205 129 G HA2 -0.115 4.144 3.960 0.497 0.000 0.180 129 G HA3 -0.115 4.144 3.960 0.497 0.000 0.180 129 G C 0.011 174.853 174.900 -0.097 0.000 1.004 129 G CA -0.268 44.831 45.100 -0.001 0.000 0.670 129 G HN 0.972 nan 8.290 nan 0.000 0.496 130 R N -0.050 120.341 120.500 -0.181 0.000 2.623 130 R HA 0.434 5.072 4.340 0.497 0.000 0.271 130 R C -0.091 175.871 176.300 -0.563 0.000 1.043 130 R CA 0.285 56.092 56.100 -0.487 0.000 1.083 130 R CB 1.039 31.168 30.300 -0.286 0.000 0.974 130 R HN 0.099 nan 8.270 nan 0.000 0.436 131 V N 2.929 122.186 119.914 -1.096 0.000 2.540 131 V HA 0.092 4.510 4.120 0.497 0.000 0.302 131 V C -0.530 175.322 176.094 -0.405 0.000 1.035 131 V CA -1.002 60.980 62.300 -0.531 0.000 0.873 131 V CB 1.943 33.598 31.823 -0.281 0.000 0.992 131 V HN 0.675 nan 8.190 nan 0.000 0.428 132 D N 3.189 123.498 120.400 -0.152 0.000 2.493 132 D HA 0.318 5.256 4.640 0.497 0.000 0.240 132 D C 0.563 176.892 176.300 0.048 0.000 1.142 132 D CA 0.556 54.536 54.000 -0.033 0.000 0.872 132 D CB 0.983 41.794 40.800 0.019 0.000 1.173 132 D HN 0.802 nan 8.370 nan 0.000 0.467 133 T N -0.546 114.084 114.554 0.127 0.000 2.950 133 T HA 0.713 5.361 4.350 0.497 0.000 0.288 133 T C -2.637 172.221 174.700 0.263 0.000 1.035 133 T CA -2.123 60.086 62.100 0.182 0.000 1.028 133 T CB 1.791 70.769 68.868 0.183 0.000 1.109 133 T HN -0.050 nan 8.240 nan 0.000 0.514 134 P HA 0.264 nan 4.420 nan 0.000 0.273 134 P C 0.787 177.981 177.300 -0.176 0.000 1.250 134 P CA -0.468 62.678 63.100 0.077 0.000 0.793 134 P CB 0.485 32.195 31.700 0.017 0.000 1.011 135 E N 0.783 120.560 120.200 -0.705 0.000 2.160 135 E HA -0.263 4.386 4.350 0.497 0.000 0.195 135 E C 1.041 177.343 176.600 -0.497 0.000 0.991 135 E CA 1.519 57.139 56.400 -1.301 0.000 0.810 135 E CB -0.233 28.715 29.700 -1.253 0.000 0.742 135 E HN 0.485 nan 8.360 nan 0.000 0.466 136 D N -0.533 119.713 120.400 -0.258 0.000 2.371 136 D HA -0.125 4.813 4.640 0.497 0.000 0.221 136 D C 1.562 177.836 176.300 -0.045 0.000 0.986 136 D CA 1.365 55.293 54.000 -0.121 0.000 0.899 136 D CB -0.500 40.254 40.800 -0.077 0.000 0.902 136 D HN 0.240 nan 8.370 nan 0.000 0.530 137 T N -3.833 110.713 114.554 -0.014 0.000 3.107 137 T HA 0.064 4.713 4.350 0.497 0.000 0.249 137 T C 0.720 175.484 174.700 0.105 0.000 1.096 137 T CA -0.333 61.812 62.100 0.075 0.000 1.012 137 T CB -0.714 68.237 68.868 0.138 0.000 0.977 137 T HN -0.079 nan 8.240 nan 0.000 0.527 138 T N 5.765 120.363 114.554 0.072 0.000 2.853 138 T HA 0.273 4.921 4.350 0.497 0.000 0.298 138 T C -2.316 172.441 174.700 0.095 0.000 0.978 138 T CA -0.804 61.372 62.100 0.127 0.000 1.152 138 T CB 0.774 69.713 68.868 0.120 0.000 0.914 138 T HN 0.326 nan 8.240 nan 0.000 0.539 139 P HA 0.231 nan 4.420 nan 0.000 0.275 139 P C -0.416 176.922 177.300 0.063 0.000 1.228 139 P CA -0.579 62.571 63.100 0.083 0.000 0.786 139 P CB 0.702 32.460 31.700 0.096 0.000 0.927 140 D N 1.163 121.588 120.400 0.043 0.000 2.378 140 D HA 0.058 4.997 4.640 0.497 0.000 0.238 140 D C 0.568 176.889 176.300 0.036 0.000 1.180 140 D CA 0.346 54.366 54.000 0.033 0.000 0.895 140 D CB 0.073 40.887 40.800 0.023 0.000 1.192 140 D HN 0.344 nan 8.370 nan 0.000 0.438 141 N N -0.328 118.391 118.700 0.032 0.000 2.344 141 N HA 0.263 5.301 4.740 0.497 0.000 0.236 141 N C 1.068 176.596 175.510 0.031 0.000 1.279 141 N CA 0.411 53.478 53.050 0.029 0.000 0.882 141 N CB 0.504 39.007 38.487 0.026 0.000 1.110 141 N HN 0.575 nan 8.380 nan 0.000 0.436 142 G N 0.212 109.031 108.800 0.032 0.000 2.179 142 G HA2 -0.246 4.012 3.960 0.497 0.000 0.220 142 G HA3 -0.246 4.012 3.960 0.497 0.000 0.220 142 G C 0.741 175.689 174.900 0.079 0.000 0.990 142 G CA -0.281 44.850 45.100 0.052 0.000 0.646 142 G HN 0.585 nan 8.290 nan 0.000 0.517 143 R N -0.579 119.958 120.500 0.062 0.000 2.280 143 R HA 0.383 5.021 4.340 0.497 0.000 0.195 143 R C 1.049 177.459 176.300 0.184 0.000 0.935 143 R CA 0.063 56.220 56.100 0.095 0.000 1.033 143 R CB 0.185 30.508 30.300 0.039 0.000 0.964 143 R HN 0.398 nan 8.270 nan 0.000 0.489 144 L N 2.283 123.535 121.223 0.049 0.000 2.421 144 L HA 0.326 4.964 4.340 0.497 0.000 0.263 144 L C -1.967 174.853 176.870 -0.084 0.000 1.122 144 L CA -2.238 52.554 54.840 -0.079 0.000 0.804 144 L CB 0.562 42.359 42.059 -0.436 0.000 1.150 144 L HN -0.132 nan 8.230 nan 0.000 0.457 145 P HA 0.144 nan 4.420 nan 0.000 0.278 145 P C -1.369 175.898 177.300 -0.055 0.000 1.238 145 P CA -0.554 62.235 63.100 -0.519 0.000 0.794 145 P CB 0.806 31.898 31.700 -1.012 0.000 0.955 146 D N 0.916 121.351 120.400 0.058 0.000 2.339 146 D HA 0.243 5.181 4.640 0.497 0.000 0.245 146 D C 0.984 177.277 176.300 -0.011 0.000 1.115 146 D CA -0.202 53.787 54.000 -0.018 0.000 0.917 146 D CB 0.891 41.572 40.800 -0.198 0.000 1.192 146 D HN 0.361 nan 8.370 nan 0.000 0.428 147 A N 1.132 123.965 122.820 0.022 0.000 2.303 147 A HA -0.029 4.590 4.320 0.497 0.000 0.217 147 A C 1.021 178.601 177.584 -0.007 0.000 1.205 147 A CA 0.019 52.048 52.037 -0.012 0.000 0.875 147 A CB 0.120 19.028 19.000 -0.153 0.000 0.910 147 A HN 0.499 nan 8.150 nan 0.000 0.501 148 D N -0.405 120.008 120.400 0.021 0.000 2.328 148 D HA 0.061 5.000 4.640 0.497 0.000 0.221 148 D C 0.385 176.684 176.300 -0.001 0.000 1.072 148 D CA 0.202 54.238 54.000 0.059 0.000 0.850 148 D CB 0.186 41.038 40.800 0.085 0.000 0.922 148 D HN 0.096 nan 8.370 nan 0.000 0.516 149 K N 0.689 121.046 120.400 -0.071 0.000 2.416 149 K HA 0.309 4.927 4.320 0.497 0.000 0.244 149 K C 0.253 176.917 176.600 0.107 0.000 1.044 149 K CA -0.530 55.705 56.287 -0.087 0.000 0.972 149 K CB 0.849 33.038 32.500 -0.519 0.000 1.286 149 K HN 0.129 nan 8.250 nan 0.000 0.500 150 D N -1.564 118.945 120.400 0.182 0.000 2.588 150 D HA 0.324 5.263 4.640 0.497 0.000 0.268 150 D C 0.743 177.226 176.300 0.304 0.000 1.176 150 D CA -0.583 53.554 54.000 0.229 0.000 1.080 150 D CB 0.215 41.129 40.800 0.190 0.000 1.186 150 D HN 0.320 nan 8.370 nan 0.000 0.619 151 A N -0.380 122.607 122.820 0.279 0.000 1.933 151 A HA 0.065 4.684 4.320 0.497 0.000 0.218 151 A C 2.066 179.852 177.584 0.336 0.000 1.175 151 A CA 2.096 54.353 52.037 0.367 0.000 0.628 151 A CB -1.574 17.619 19.000 0.323 0.000 0.814 151 A HN 0.663 nan 8.150 nan 0.000 0.444 152 G N -1.656 107.287 108.800 0.239 0.000 2.422 152 G HA2 -0.274 3.984 3.960 0.497 0.000 0.218 152 G HA3 -0.274 3.984 3.960 0.497 0.000 0.218 152 G C 1.535 176.584 174.900 0.249 0.000 1.146 152 G CA 1.252 46.470 45.100 0.197 0.000 0.769 152 G HN 0.633 nan 8.290 nan 0.000 0.547 153 Y N 1.170 121.583 120.300 0.188 0.000 2.145 153 Y HA -0.130 4.710 4.550 0.483 0.000 0.286 153 Y C 2.782 178.853 175.900 0.286 0.000 1.145 153 Y CA 1.756 59.978 58.100 0.204 0.000 1.148 153 Y CB -0.273 38.287 38.460 0.166 0.000 0.981 153 Y HN 0.033 nan 8.280 nan 0.000 0.507 154 V N 1.254 121.387 119.914 0.365 0.000 2.295 154 V HA -0.324 4.095 4.120 0.497 0.000 0.246 154 V C 2.553 178.922 176.094 0.458 0.000 1.049 154 V CA 2.364 64.901 62.300 0.395 0.000 1.024 154 V CB -0.812 31.273 31.823 0.437 0.000 0.648 154 V HN 0.399 nan 8.190 nan 0.000 0.447 155 R N -0.153 120.596 120.500 0.414 0.000 2.073 155 R HA -0.171 4.467 4.340 0.497 0.000 0.234 155 R C 2.374 178.818 176.300 0.239 0.000 1.134 155 R CA 2.209 58.523 56.100 0.357 0.000 0.952 155 R CB -0.548 29.876 30.300 0.207 0.000 0.850 155 R HN 0.530 nan 8.270 nan 0.000 0.433 156 T N 0.766 115.406 114.554 0.144 0.000 2.746 156 T HA -0.167 4.482 4.350 0.497 0.000 0.267 156 T C 1.337 176.041 174.700 0.006 0.000 1.039 156 T CA 1.502 63.640 62.100 0.063 0.000 1.142 156 T CB -0.413 68.477 68.868 0.038 0.000 0.866 156 T HN 0.304 nan 8.240 nan 0.000 0.444 157 F N 1.193 121.020 119.950 -0.205 0.000 2.091 157 F HA -0.130 4.340 4.527 -0.096 0.000 0.299 157 F C 1.660 177.355 175.800 -0.174 0.000 1.103 157 F CA 1.363 59.174 58.000 -0.315 0.000 1.228 157 F CB -0.480 38.164 39.000 -0.592 0.000 0.984 157 F HN 0.097 nan 8.300 nan 0.000 0.477 158 F N 0.776 120.802 119.950 0.125 0.000 2.502 158 F HA -0.081 4.816 4.527 0.618 0.000 0.298 158 F C 2.343 178.149 175.800 0.010 0.000 1.111 158 F CA 0.986 59.053 58.000 0.111 0.000 1.445 158 F CB -0.745 38.399 39.000 0.239 0.000 1.081 158 F HN 0.084 nan 8.300 nan 0.000 0.558 159 Q N -0.303 119.569 119.800 0.119 0.000 2.170 159 Q HA -0.217 4.422 4.340 0.497 0.000 0.203 159 Q C 2.296 178.266 176.000 -0.049 0.000 0.976 159 Q CA 1.108 56.943 55.803 0.054 0.000 0.858 159 Q CB -0.244 28.520 28.738 0.043 0.000 0.907 159 Q HN 0.345 nan 8.270 nan 0.000 0.433 160 R N 0.519 120.919 120.500 -0.167 0.000 2.148 160 R HA -0.064 4.574 4.340 0.497 0.000 0.227 160 R C 1.288 177.437 176.300 -0.252 0.000 1.103 160 R CA 0.770 56.712 56.100 -0.264 0.000 0.983 160 R CB 0.112 30.195 30.300 -0.361 0.000 0.874 160 R HN 0.264 nan 8.270 nan 0.000 0.451 161 L N 0.512 121.714 121.223 -0.035 0.000 2.628 161 L HA 0.100 4.738 4.340 0.497 0.000 0.229 161 L C 0.181 177.308 176.870 0.429 0.000 1.137 161 L CA -0.199 54.835 54.840 0.324 0.000 0.909 161 L CB -0.086 42.205 42.059 0.386 0.000 1.137 161 L HN 0.226 nan 8.230 nan 0.000 0.470 162 N N 1.004 119.845 118.700 0.234 0.000 2.735 162 N HA -0.191 4.847 4.740 0.497 0.000 0.248 162 N C -0.475 175.153 175.510 0.196 0.000 1.083 162 N CA 0.746 53.919 53.050 0.204 0.000 0.703 162 N CB -0.401 38.256 38.487 0.282 0.000 1.005 162 N HN 0.106 nan 8.380 nan 0.000 0.550 163 M N 0.583 120.318 119.600 0.225 0.000 2.336 163 M HA 0.336 5.114 4.480 0.497 0.000 0.342 163 M C 0.729 177.122 176.300 0.155 0.000 1.128 163 M CA -0.708 54.704 55.300 0.186 0.000 1.016 163 M CB 1.424 34.160 32.600 0.225 0.000 1.665 163 M HN 0.334 nan 8.290 nan 0.000 0.445 164 N N 1.072 119.836 118.700 0.107 0.000 2.476 164 N HA 0.235 5.274 4.740 0.497 0.000 0.287 164 N C 0.115 175.699 175.510 0.123 0.000 1.262 164 N CA -0.349 52.764 53.050 0.105 0.000 0.980 164 N CB 0.387 38.920 38.487 0.077 0.000 1.163 164 N HN 0.357 nan 8.380 nan 0.000 0.592 165 D N -0.429 120.057 120.400 0.143 0.000 2.104 165 D HA -0.093 4.845 4.640 0.497 0.000 0.194 165 D C 1.757 178.181 176.300 0.207 0.000 0.994 165 D CA 1.431 55.582 54.000 0.251 0.000 0.830 165 D CB -0.077 40.819 40.800 0.160 0.000 0.959 165 D HN 0.487 nan 8.370 nan 0.000 0.452 166 R N 0.452 121.033 120.500 0.135 0.000 2.081 166 R HA -0.073 4.566 4.340 0.497 0.000 0.235 166 R C 2.235 178.634 176.300 0.164 0.000 1.131 166 R CA 0.997 57.184 56.100 0.144 0.000 0.960 166 R CB -0.149 30.220 30.300 0.116 0.000 0.856 166 R HN 0.334 nan 8.270 nan 0.000 0.436 167 E N 0.125 120.378 120.200 0.089 0.000 2.077 167 E HA -0.150 4.498 4.350 0.497 0.000 0.193 167 E C 2.055 178.603 176.600 -0.088 0.000 0.989 167 E CA 1.282 57.696 56.400 0.023 0.000 0.800 167 E CB 0.010 29.718 29.700 0.013 0.000 0.746 167 E HN 0.075 nan 8.360 nan 0.000 0.452 168 V N 0.830 120.645 119.914 -0.165 0.000 2.295 168 V HA -0.241 4.177 4.120 0.497 0.000 0.246 168 V C 2.312 178.236 176.094 -0.283 0.000 1.049 168 V CA 1.425 63.450 62.300 -0.459 0.000 1.024 168 V CB -0.354 31.224 31.823 -0.407 0.000 0.648 168 V HN 0.144 nan 8.190 nan 0.000 0.447 169 V N 0.208 120.088 119.914 -0.057 0.000 2.343 169 V HA -0.232 4.187 4.120 0.497 0.000 0.247 169 V C 2.669 178.974 176.094 0.353 0.000 1.051 169 V CA 1.914 64.283 62.300 0.116 0.000 1.036 169 V CB -1.121 30.814 31.823 0.188 0.000 0.654 169 V HN 0.556 nan 8.190 nan 0.000 0.451 170 A N -0.131 122.916 122.820 0.379 0.000 1.877 170 A HA -0.151 4.467 4.320 0.497 0.000 0.216 170 A C 2.216 180.045 177.584 0.408 0.000 1.186 170 A CA 1.760 54.032 52.037 0.392 0.000 0.620 170 A CB -0.575 18.554 19.000 0.216 0.000 0.822 170 A HN 0.485 nan 8.150 nan 0.000 0.443 171 L N -1.834 119.440 121.223 0.085 0.000 2.079 171 L HA -0.191 4.448 4.340 0.497 0.000 0.210 171 L C 2.684 179.486 176.870 -0.113 0.000 1.081 171 L CA 1.591 56.420 54.840 -0.019 0.000 0.752 171 L CB -0.356 41.538 42.059 -0.275 0.000 0.896 171 L HN 0.393 nan 8.230 nan 0.000 0.433 172 M N -0.069 119.360 119.600 -0.286 0.000 2.460 172 M HA -0.046 4.732 4.480 0.497 0.000 0.263 172 M C 1.915 177.587 176.300 -1.046 0.000 1.071 172 M CA 1.070 55.974 55.300 -0.660 0.000 1.096 172 M CB -0.546 31.753 32.600 -0.502 0.000 1.408 172 M HN 0.161 nan 8.290 nan 0.000 0.463 173 G N -0.837 107.638 108.800 -0.541 0.000 2.498 173 G HA2 -0.122 4.137 3.960 0.497 0.000 0.219 173 G HA3 -0.122 4.137 3.960 0.497 0.000 0.219 173 G C 1.502 175.989 174.900 -0.687 0.000 1.119 173 G CA 0.747 45.382 45.100 -0.775 0.000 0.766 173 G HN 0.603 nan 8.290 nan 0.000 0.552 174 A N 0.046 122.589 122.820 -0.462 0.000 2.125 174 A HA -0.052 4.566 4.320 0.497 0.000 0.219 174 A C 1.783 179.171 177.584 -0.327 0.000 1.156 174 A CA 1.093 52.899 52.037 -0.385 0.000 0.671 174 A CB -0.691 18.238 19.000 -0.118 0.000 0.794 174 A HN 0.629 nan 8.150 nan 0.000 0.459 175 H N -1.075 117.607 119.070 -0.648 0.000 2.563 175 H HA 0.160 5.011 4.556 0.493 0.000 0.272 175 H C 2.131 177.284 175.328 -0.291 0.000 1.005 175 H CA 0.050 55.802 56.048 -0.494 0.000 1.171 175 H CB 0.172 29.571 29.762 -0.604 0.000 1.351 175 H HN 0.603 nan 8.280 nan 0.000 0.602 176 A N 0.803 123.474 122.820 -0.247 0.000 2.067 176 A HA -0.015 4.604 4.320 0.497 0.000 0.219 176 A C 0.964 178.450 177.584 -0.163 0.000 1.158 176 A CA 0.458 52.388 52.037 -0.179 0.000 0.661 176 A CB -0.119 18.709 19.000 -0.286 0.000 0.801 176 A HN 0.207 nan 8.150 nan 0.000 0.452 177 L N -0.921 120.209 121.223 -0.156 0.000 2.334 177 L HA 0.561 5.200 4.340 0.497 0.000 0.277 177 L C 1.258 178.098 176.870 -0.051 0.000 1.075 177 L CA 0.202 54.985 54.840 -0.094 0.000 0.804 177 L CB 0.906 42.923 42.059 -0.069 0.000 1.174 177 L HN 0.574 nan 8.230 nan 0.000 0.438 178 G N 2.849 111.628 108.800 -0.036 0.000 2.512 178 G HA2 -0.229 4.029 3.960 0.497 0.000 0.254 178 G HA3 -0.229 4.029 3.960 0.497 0.000 0.254 178 G C -0.702 174.150 174.900 -0.079 0.000 1.199 178 G CA 0.276 45.362 45.100 -0.023 0.000 0.941 178 G HN 0.950 nan 8.290 nan 0.000 0.569 179 K N -1.466 118.853 120.400 -0.134 0.000 2.597 179 K HA 0.658 5.276 4.320 0.497 0.000 0.282 179 K C -0.351 176.025 176.600 -0.374 0.000 0.975 179 K CA -0.226 55.904 56.287 -0.261 0.000 0.867 179 K CB 1.227 33.532 32.500 -0.324 0.000 1.465 179 K HN 1.309 nan 8.250 nan 0.000 0.417 180 T N -0.421 113.971 114.554 -0.270 0.000 2.897 180 T HA 0.334 4.983 4.350 0.497 0.000 0.294 180 T C -0.603 173.912 174.700 -0.309 0.000 1.004 180 T CA -0.326 61.672 62.100 -0.169 0.000 1.106 180 T CB 0.177 69.048 68.868 0.004 0.000 0.949 180 T HN 0.611 nan 8.240 nan 0.000 0.520 181 H N 1.744 120.840 119.070 0.043 0.000 2.589 181 H HA 0.415 5.267 4.556 0.495 0.000 0.335 181 H C 0.648 175.995 175.328 0.030 0.000 1.019 181 H CA -0.951 55.110 56.048 0.021 0.000 1.213 181 H CB 1.497 31.260 29.762 0.001 0.000 1.472 181 H HN 0.449 nan 8.280 nan 0.000 0.508 182 L N 2.935 124.221 121.223 0.105 0.000 2.043 182 L HA -0.220 4.419 4.340 0.497 0.000 0.212 182 L C 2.374 179.268 176.870 0.041 0.000 1.075 182 L CA 2.423 57.290 54.840 0.046 0.000 0.752 182 L CB -0.552 41.514 42.059 0.011 0.000 0.891 182 L HN 0.806 nan 8.230 nan 0.000 0.432 183 K N -1.227 119.208 120.400 0.058 0.000 2.283 183 K HA -0.091 4.527 4.320 0.497 0.000 0.202 183 K C 1.792 178.415 176.600 0.038 0.000 1.048 183 K CA 1.567 57.874 56.287 0.034 0.000 0.948 183 K CB -0.902 31.613 32.500 0.024 0.000 0.742 183 K HN 0.522 nan 8.250 nan 0.000 0.458 184 N N -0.016 118.727 118.700 0.071 0.000 2.220 184 N HA -0.070 4.968 4.740 0.497 0.000 0.182 184 N C 1.776 177.338 175.510 0.087 0.000 1.023 184 N CA 2.097 55.189 53.050 0.069 0.000 0.856 184 N CB 0.475 39.016 38.487 0.090 0.000 0.997 184 N HN 0.590 nan 8.380 nan 0.000 0.429 185 S N -2.587 113.184 115.700 0.118 0.000 2.728 185 S HA 0.369 5.137 4.470 0.497 0.000 0.257 185 S C 1.144 175.789 174.600 0.075 0.000 1.060 185 S CA 0.424 58.721 58.200 0.161 0.000 1.126 185 S CB 0.935 64.300 63.200 0.276 0.000 1.099 185 S HN 0.345 nan 8.310 nan 0.000 0.617 186 G N 0.515 109.292 108.800 -0.039 0.000 2.136 186 G HA2 -0.229 4.030 3.960 0.497 0.000 0.242 186 G HA3 -0.229 4.030 3.960 0.497 0.000 0.242 186 G C -0.319 174.253 174.900 -0.546 0.000 0.989 186 G CA 0.415 45.358 45.100 -0.262 0.000 0.682 186 G HN 0.575 nan 8.290 nan 0.000 0.522 187 Y N -0.802 119.506 120.300 0.013 0.000 2.545 187 Y HA 0.723 5.570 4.550 0.494 0.000 0.348 187 Y C 0.079 175.973 175.900 -0.010 0.000 1.002 187 Y CA -1.300 56.800 58.100 -0.000 0.000 1.039 187 Y CB 2.218 40.677 38.460 -0.002 0.000 1.271 187 Y HN 0.136 nan 8.280 nan 0.000 0.467 188 E N 0.770 121.053 120.200 0.138 0.000 2.275 188 E HA 0.697 5.346 4.350 0.497 0.000 0.270 188 E C -0.540 176.086 176.600 0.043 0.000 0.882 188 E CA -0.199 56.231 56.400 0.051 0.000 0.758 188 E CB 1.790 31.506 29.700 0.027 0.000 1.195 188 E HN 0.920 nan 8.360 nan 0.000 0.419 189 G N 3.617 112.408 108.800 -0.015 0.000 2.392 189 G HA2 0.069 4.328 3.960 0.497 0.000 0.677 189 G HA3 0.069 4.328 3.960 0.497 0.000 0.677 189 G C -3.023 171.869 174.900 -0.013 0.000 1.334 189 G CA -0.501 44.604 45.100 0.008 0.000 0.961 189 G HN 0.498 nan 8.290 nan 0.000 0.616 190 P HA 0.446 nan 4.420 nan 0.000 0.280 190 P C 0.849 178.175 177.300 0.043 0.000 1.272 190 P CA 0.427 63.528 63.100 0.001 0.000 0.819 190 P CB 1.505 33.215 31.700 0.017 0.000 1.122 191 G N -1.069 107.709 108.800 -0.036 0.000 2.939 191 G HA2 0.446 4.704 3.960 0.497 0.000 0.210 191 G HA3 0.446 4.704 3.960 0.497 0.000 0.210 191 G C 0.557 175.303 174.900 -0.258 0.000 1.160 191 G CA 0.364 45.455 45.100 -0.016 0.000 0.770 191 G HN 0.848 nan 8.290 nan 0.000 0.543 192 G N -1.900 106.578 108.800 -0.537 0.000 2.427 192 G HA2 0.509 4.767 3.960 0.497 0.000 0.306 192 G HA3 0.509 4.767 3.960 0.497 0.000 0.306 192 G C 0.492 174.971 174.900 -0.702 0.000 1.280 192 G CA 0.167 44.581 45.100 -1.143 0.000 0.837 192 G HN 0.500 nan 8.290 nan 0.000 0.482 193 A N -0.849 121.705 122.820 -0.443 0.000 1.935 193 A HA 0.617 5.235 4.320 0.497 0.000 0.214 193 A C 1.700 179.253 177.584 -0.051 0.000 1.178 193 A CA 2.047 54.043 52.037 -0.068 0.000 0.640 193 A CB -0.427 18.605 19.000 0.053 0.000 0.825 193 A HN 2.001 nan 8.150 nan 0.000 0.447 194 A N 0.452 123.224 122.820 -0.080 0.000 2.910 194 A HA 0.390 5.009 4.320 0.497 0.000 0.316 194 A C 0.498 178.047 177.584 -0.059 0.000 1.493 194 A CA -0.489 51.523 52.037 -0.041 0.000 1.150 194 A CB -0.667 18.319 19.000 -0.024 0.000 1.159 194 A HN 0.534 nan 8.150 nan 0.000 0.526 195 N N 1.253 119.928 118.700 -0.042 0.000 2.409 195 N HA -0.115 4.923 4.740 0.497 0.000 0.179 195 N C 0.469 175.968 175.510 -0.020 0.000 1.032 195 N CA 1.115 54.139 53.050 -0.043 0.000 0.898 195 N CB 0.209 38.683 38.487 -0.022 0.000 0.971 195 N HN 0.823 nan 8.380 nan 0.000 0.441 196 N N -0.696 118.007 118.700 0.006 0.000 2.305 196 N HA 0.085 5.123 4.740 0.497 0.000 0.248 196 N C -1.146 174.393 175.510 0.048 0.000 1.290 196 N CA -0.105 52.963 53.050 0.029 0.000 0.873 196 N CB 0.175 38.689 38.487 0.046 0.000 1.261 196 N HN -0.240 nan 8.380 nan 0.000 0.504 197 V N 1.224 121.164 119.914 0.043 0.000 2.540 197 V HA 0.426 4.845 4.120 0.497 0.000 0.302 197 V C -0.996 175.154 176.094 0.092 0.000 1.035 197 V CA -0.982 61.368 62.300 0.084 0.000 0.873 197 V CB 1.714 33.583 31.823 0.077 0.000 0.992 197 V HN 0.201 nan 8.190 nan 0.000 0.428 198 F N 5.397 125.347 119.950 -0.000 0.000 2.438 198 F HA 0.559 5.382 4.527 0.493 0.000 0.360 198 F C 0.715 176.609 175.800 0.157 0.000 1.118 198 F CA 0.399 58.378 58.000 -0.035 0.000 1.164 198 F CB 0.619 39.493 39.000 -0.211 0.000 1.131 198 F HN 0.717 nan 8.300 nan 0.000 0.527 199 T N 1.286 115.842 114.554 0.004 0.000 2.696 199 T HA 0.245 4.893 4.350 0.497 0.000 0.291 199 T C 0.155 174.945 174.700 0.151 0.000 1.095 199 T CA -0.858 61.386 62.100 0.240 0.000 1.026 199 T CB 1.274 70.210 68.868 0.114 0.000 1.390 199 T HN 0.467 nan 8.240 nan 0.000 0.513 200 N N -0.412 118.409 118.700 0.203 0.000 2.362 200 N HA 0.029 5.068 4.740 0.497 0.000 0.211 200 N C 0.855 176.359 175.510 -0.009 0.000 1.170 200 N CA -0.069 52.996 53.050 0.025 0.000 0.828 200 N CB -0.089 38.475 38.487 0.129 0.000 1.034 200 N HN 0.850 nan 8.380 nan 0.000 0.475 201 E N -0.038 120.126 120.200 -0.060 0.000 2.204 201 E HA -0.205 4.443 4.350 0.497 0.000 0.195 201 E C 1.018 177.556 176.600 -0.103 0.000 0.990 201 E CA 0.548 56.908 56.400 -0.067 0.000 0.821 201 E CB -0.191 29.452 29.700 -0.096 0.000 0.750 201 E HN 0.404 nan 8.360 nan 0.000 0.477 202 F N 0.446 120.153 119.950 -0.404 0.000 2.120 202 F HA -0.285 4.542 4.527 0.500 0.000 0.300 202 F C 1.459 176.993 175.800 -0.444 0.000 1.095 202 F CA 1.766 59.463 58.000 -0.504 0.000 1.249 202 F CB -0.393 38.127 39.000 -0.800 0.000 0.995 202 F HN 0.080 nan 8.300 nan 0.000 0.480 203 Y N -0.010 120.211 120.300 -0.132 0.000 2.220 203 Y HA -0.100 4.747 4.550 0.495 0.000 0.291 203 Y C 2.351 178.167 175.900 -0.139 0.000 1.129 203 Y CA 1.271 59.261 58.100 -0.184 0.000 1.161 203 Y CB -1.041 37.369 38.460 -0.084 0.000 0.997 203 Y HN 0.026 nan 8.280 nan 0.000 0.522 204 L N -0.056 121.202 121.223 0.058 0.000 2.042 204 L HA -0.270 4.368 4.340 0.497 0.000 0.210 204 L C 2.023 178.914 176.870 0.035 0.000 1.076 204 L CA 1.419 56.282 54.840 0.039 0.000 0.749 204 L CB -0.554 41.526 42.059 0.035 0.000 0.893 204 L HN 0.244 nan 8.230 nan 0.000 0.432 205 N N -0.078 118.635 118.700 0.022 0.000 2.142 205 N HA -0.125 4.913 4.740 0.497 0.000 0.186 205 N C 1.950 177.662 175.510 0.338 0.000 1.023 205 N CA 1.064 54.209 53.050 0.158 0.000 0.852 205 N CB -0.367 38.229 38.487 0.181 0.000 0.998 205 N HN 0.243 nan 8.380 nan 0.000 0.424 206 L N 0.484 121.739 121.223 0.054 0.000 2.043 206 L HA -0.150 4.488 4.340 0.497 0.000 0.212 206 L C 2.036 179.008 176.870 0.170 0.000 1.075 206 L CA 1.086 55.920 54.840 -0.010 0.000 0.752 206 L CB -0.294 41.505 42.059 -0.433 0.000 0.891 206 L HN 0.162 nan 8.230 nan 0.000 0.432 207 L N -0.996 120.267 121.223 0.066 0.000 2.209 207 L HA -0.081 4.557 4.340 0.497 0.000 0.207 207 L C 1.808 178.717 176.870 0.064 0.000 1.094 207 L CA 0.628 55.495 54.840 0.044 0.000 0.790 207 L CB -0.281 41.785 42.059 0.012 0.000 0.932 207 L HN 0.331 nan 8.230 nan 0.000 0.447 208 N N -1.571 117.167 118.700 0.064 0.000 2.348 208 N HA 0.046 5.085 4.740 0.497 0.000 0.183 208 N C 0.427 175.892 175.510 -0.076 0.000 1.094 208 N CA 0.234 53.285 53.050 0.003 0.000 0.885 208 N CB 0.445 38.934 38.487 0.003 0.000 1.065 208 N HN 0.161 nan 8.380 nan 0.000 0.472 209 E N 1.120 121.223 120.200 -0.162 0.000 2.374 209 E HA 0.040 4.689 4.350 0.497 0.000 0.260 209 E C -0.606 175.641 176.600 -0.587 0.000 1.101 209 E CA -0.071 56.018 56.400 -0.518 0.000 0.907 209 E CB 0.868 29.936 29.700 -1.054 0.000 1.014 209 E HN 0.012 nan 8.360 nan 0.000 0.427 210 D N 1.787 121.884 120.400 -0.504 0.000 2.411 210 D HA 0.128 5.066 4.640 0.497 0.000 0.225 210 D C -1.088 175.049 176.300 -0.271 0.000 1.156 210 D CA -0.368 53.471 54.000 -0.268 0.000 0.874 210 D CB 0.005 40.720 40.800 -0.143 0.000 1.034 210 D HN 0.178 nan 8.370 nan 0.000 0.502 211 W N 4.318 125.709 121.300 0.152 0.000 2.365 211 W HA 0.368 5.331 4.660 0.504 0.000 0.316 211 W C 0.546 177.257 176.519 0.321 0.000 1.164 211 W CA -0.867 56.627 57.345 0.248 0.000 1.204 211 W CB 1.040 30.686 29.460 0.309 0.000 1.213 211 W HN -0.089 nan 8.180 nan 0.000 0.539 212 K N 3.575 124.273 120.400 0.497 0.000 2.324 212 K HA 0.378 4.996 4.320 0.497 0.000 0.253 212 K C -1.184 175.415 176.600 -0.001 0.000 0.932 212 K CA -1.388 55.051 56.287 0.253 0.000 0.799 212 K CB 2.188 34.748 32.500 0.099 0.000 1.154 212 K HN 0.371 nan 8.250 nan 0.000 0.425 213 L N 3.129 124.076 121.223 -0.460 0.000 2.325 213 L HA 0.181 4.819 4.340 0.497 0.000 0.284 213 L C -0.241 176.348 176.870 -0.469 0.000 1.089 213 L CA 0.824 55.062 54.840 -1.003 0.000 0.836 213 L CB -0.082 41.139 42.059 -1.397 0.000 1.184 213 L HN 0.528 nan 8.230 nan 0.000 0.444 214 E N 4.147 124.136 120.200 -0.351 0.000 2.378 214 E HA 0.481 5.130 4.350 0.497 0.000 0.265 214 E C -0.987 175.517 176.600 -0.160 0.000 0.932 214 E CA -1.207 55.081 56.400 -0.187 0.000 0.795 214 E CB 1.748 31.391 29.700 -0.096 0.000 1.296 214 E HN 0.319 nan 8.360 nan 0.000 0.438 215 K N 2.096 122.430 120.400 -0.110 0.000 2.185 215 K HA 0.236 4.854 4.320 0.497 0.000 0.269 215 K C -0.288 176.272 176.600 -0.066 0.000 0.987 215 K CA -0.487 55.746 56.287 -0.090 0.000 0.865 215 K CB 1.049 33.501 32.500 -0.081 0.000 1.090 215 K HN 0.527 nan 8.250 nan 0.000 0.450 216 N N 0.493 119.155 118.700 -0.064 0.000 2.418 216 N HA 0.058 5.096 4.740 0.497 0.000 0.283 216 N C 0.227 175.700 175.510 -0.061 0.000 1.267 216 N CA -0.239 52.780 53.050 -0.050 0.000 0.975 216 N CB 0.369 38.831 38.487 -0.042 0.000 1.167 216 N HN 0.265 nan 8.380 nan 0.000 0.581 217 D N -1.403 118.967 120.400 -0.051 0.000 2.371 217 D HA 0.040 4.978 4.640 0.497 0.000 0.221 217 D C 0.806 177.070 176.300 -0.061 0.000 0.986 217 D CA 0.714 54.685 54.000 -0.047 0.000 0.899 217 D CB -0.327 40.453 40.800 -0.032 0.000 0.902 217 D HN 0.670 nan 8.370 nan 0.000 0.530 218 A N 0.378 123.145 122.820 -0.089 0.000 2.307 218 A HA 0.085 4.703 4.320 0.497 0.000 0.218 218 A C 0.929 178.444 177.584 -0.115 0.000 1.228 218 A CA 0.050 52.023 52.037 -0.107 0.000 0.857 218 A CB -0.251 18.659 19.000 -0.151 0.000 0.897 218 A HN 0.121 nan 8.150 nan 0.000 0.495 219 N N -0.332 118.308 118.700 -0.101 0.000 2.782 219 N HA -0.134 4.904 4.740 0.497 0.000 0.251 219 N C -1.108 174.336 175.510 -0.110 0.000 1.101 219 N CA 0.942 53.938 53.050 -0.091 0.000 0.764 219 N CB -1.717 36.728 38.487 -0.070 0.000 1.122 219 N HN 0.555 nan 8.380 nan 0.000 0.561 220 N N 0.947 119.554 118.700 -0.156 0.000 2.456 220 N HA 0.217 5.256 4.740 0.497 0.000 0.296 220 N C -0.488 174.965 175.510 -0.095 0.000 1.102 220 N CA -0.311 52.639 53.050 -0.167 0.000 0.924 220 N CB 0.866 39.117 38.487 -0.393 0.000 1.186 220 N HN 0.239 nan 8.380 nan 0.000 0.492 221 E N 1.042 121.215 120.200 -0.045 0.000 2.338 221 E HA 0.107 4.756 4.350 0.497 0.000 0.272 221 E C -0.154 176.463 176.600 0.029 0.000 1.029 221 E CA -0.120 56.236 56.400 -0.075 0.000 0.872 221 E CB 0.777 30.391 29.700 -0.143 0.000 1.015 221 E HN 0.493 nan 8.360 nan 0.000 0.417 222 Q N 1.608 121.365 119.800 -0.073 0.000 2.462 222 Q HA 0.390 5.028 4.340 0.497 0.000 0.285 222 Q C -1.500 174.392 176.000 -0.179 0.000 1.035 222 Q CA -1.036 54.761 55.803 -0.010 0.000 0.799 222 Q CB 0.958 29.805 28.738 0.183 0.000 1.452 222 Q HN 0.400 nan 8.270 nan 0.000 0.404 223 W N 1.442 122.704 121.300 -0.063 0.000 2.338 223 W HA 0.439 5.394 4.660 0.493 0.000 0.307 223 W C -0.711 175.942 176.519 0.224 0.000 1.167 223 W CA 0.215 57.534 57.345 -0.044 0.000 1.208 223 W CB 1.227 30.485 29.460 -0.338 0.000 1.228 223 W HN 0.458 nan 8.180 nan 0.000 0.499 224 D N 1.406 122.108 120.400 0.504 0.000 2.457 224 D HA 0.374 5.312 4.640 0.497 0.000 0.240 224 D C -0.411 176.101 176.300 0.352 0.000 1.041 224 D CA -0.493 53.772 54.000 0.441 0.000 0.861 224 D CB 2.002 42.912 40.800 0.184 0.000 1.394 224 D HN 0.234 nan 8.370 nan 0.000 0.473 225 S N -0.445 115.310 115.700 0.092 0.000 2.621 225 S HA 0.318 5.087 4.470 0.497 0.000 0.302 225 S C 0.939 175.400 174.600 -0.231 0.000 1.093 225 S CA -0.739 57.286 58.200 -0.291 0.000 1.017 225 S CB 2.102 64.820 63.200 -0.804 0.000 1.077 225 S HN 0.461 nan 8.310 nan 0.000 0.517 226 K N 0.697 120.948 120.400 -0.249 0.000 2.362 226 K HA 0.005 4.623 4.320 0.497 0.000 0.200 226 K C 1.416 177.852 176.600 -0.272 0.000 1.046 226 K CA 1.399 57.565 56.287 -0.202 0.000 0.952 226 K CB -0.477 31.928 32.500 -0.159 0.000 0.753 226 K HN 0.397 nan 8.250 nan 0.000 0.466 227 S N 0.514 115.945 115.700 -0.449 0.000 2.507 227 S HA 0.056 4.824 4.470 0.497 0.000 0.235 227 S C 1.260 175.478 174.600 -0.637 0.000 0.988 227 S CA 0.743 58.555 58.200 -0.648 0.000 0.944 227 S CB -0.102 62.402 63.200 -1.159 0.000 0.762 227 S HN 0.749 nan 8.310 nan 0.000 0.526 228 G N 0.355 108.915 108.800 -0.400 0.000 2.130 228 G HA2 -0.214 4.044 3.960 0.497 0.000 0.216 228 G HA3 -0.214 4.044 3.960 0.497 0.000 0.216 228 G C -0.258 174.687 174.900 0.075 0.000 0.999 228 G CA -0.267 44.751 45.100 -0.136 0.000 0.686 228 G HN 0.392 nan 8.290 nan 0.000 0.515 229 Y N -0.465 119.869 120.300 0.056 0.000 2.432 229 Y HA 0.856 5.705 4.550 0.498 0.000 0.322 229 Y C 0.567 176.671 175.900 0.341 0.000 1.246 229 Y CA -1.542 56.657 58.100 0.165 0.000 1.268 229 Y CB 1.230 39.807 38.460 0.196 0.000 1.276 229 Y HN 0.439 nan 8.280 nan 0.000 0.499 230 M N 0.992 120.906 119.600 0.523 0.000 2.593 230 M HA 0.792 5.570 4.480 0.497 0.000 0.290 230 M C -1.707 174.688 176.300 0.158 0.000 1.244 230 M CA -0.829 54.709 55.300 0.396 0.000 0.857 230 M CB 2.434 35.164 32.600 0.217 0.000 1.738 230 M HN 0.293 nan 8.290 nan 0.000 0.461 231 M N 2.799 122.380 119.600 -0.030 0.000 2.395 231 M HA 0.556 5.334 4.480 0.497 0.000 0.307 231 M C -1.177 175.112 176.300 -0.017 0.000 1.091 231 M CA -0.534 54.665 55.300 -0.168 0.000 0.919 231 M CB 2.017 34.278 32.600 -0.564 0.000 1.662 231 M HN 0.910 nan 8.290 nan 0.000 0.440 232 L N 3.648 124.830 121.223 -0.069 0.000 2.473 232 L HA 0.115 4.753 4.340 0.497 0.000 0.268 232 L C -1.227 175.692 176.870 0.081 0.000 1.215 232 L CA -1.289 53.474 54.840 -0.127 0.000 0.823 232 L CB -0.006 41.904 42.059 -0.249 0.000 1.099 232 L HN 0.452 nan 8.230 nan 0.000 0.483 233 P HA -0.192 nan 4.420 nan 0.000 0.216 233 P C 1.473 178.889 177.300 0.193 0.000 1.150 233 P CA 1.691 64.947 63.100 0.259 0.000 0.843 233 P CB -0.045 31.772 31.700 0.195 0.000 0.787 234 T N -3.953 110.677 114.554 0.125 0.000 2.867 234 T HA -0.132 4.516 4.350 0.497 0.000 0.268 234 T C 1.444 176.221 174.700 0.130 0.000 1.057 234 T CA 1.256 63.448 62.100 0.153 0.000 1.136 234 T CB -0.969 68.003 68.868 0.173 0.000 0.874 234 T HN 0.040 nan 8.240 nan 0.000 0.466 235 D N 0.437 120.912 120.400 0.127 0.000 2.097 235 D HA -0.066 4.872 4.640 0.497 0.000 0.197 235 D C 1.721 177.989 176.300 -0.052 0.000 0.984 235 D CA 1.119 55.203 54.000 0.139 0.000 0.826 235 D CB -0.572 40.333 40.800 0.175 0.000 0.973 235 D HN 0.456 nan 8.370 nan 0.000 0.460 236 Y N 1.852 121.996 120.300 -0.260 0.000 2.333 236 Y HA -0.229 4.617 4.550 0.494 0.000 0.290 236 Y C 2.449 178.180 175.900 -0.282 0.000 1.144 236 Y CA 1.562 59.370 58.100 -0.487 0.000 1.228 236 Y CB -0.181 37.767 38.460 -0.853 0.000 0.985 236 Y HN -0.038 nan 8.280 nan 0.000 0.542 237 S N -0.360 115.342 115.700 0.004 0.000 2.440 237 S HA -0.198 4.570 4.470 0.497 0.000 0.238 237 S C 1.791 176.410 174.600 0.032 0.000 1.010 237 S CA 1.412 59.648 58.200 0.059 0.000 0.972 237 S CB -0.956 62.351 63.200 0.179 0.000 0.774 237 S HN 0.558 nan 8.310 nan 0.000 0.501 238 L N 0.967 122.147 121.223 -0.071 0.000 2.376 238 L HA 0.142 4.780 4.340 0.497 0.000 0.219 238 L C 2.235 179.064 176.870 -0.069 0.000 1.133 238 L CA 1.052 55.858 54.840 -0.057 0.000 0.816 238 L CB -0.655 41.326 42.059 -0.130 0.000 0.933 238 L HN 0.553 nan 8.230 nan 0.000 0.449 239 I N -5.096 115.313 120.570 -0.268 0.000 4.057 239 I HA 0.039 4.507 4.170 0.497 0.000 0.334 239 I C 1.890 177.844 176.117 -0.271 0.000 1.308 239 I CA 0.170 61.288 61.300 -0.303 0.000 1.125 239 I CB 0.048 37.772 38.000 -0.460 0.000 1.034 239 I HN 0.112 nan 8.210 nan 0.000 0.401 240 Q N 1.342 121.008 119.800 -0.224 0.000 2.204 240 Q HA 0.050 4.688 4.340 0.497 0.000 0.198 240 Q C 0.599 176.589 176.000 -0.016 0.000 0.946 240 Q CA 0.632 56.374 55.803 -0.102 0.000 0.859 240 Q CB 0.231 28.953 28.738 -0.026 0.000 0.946 240 Q HN 0.522 nan 8.270 nan 0.000 0.474 241 D N 1.093 121.515 120.400 0.037 0.000 2.312 241 D HA 0.025 4.963 4.640 0.497 0.000 0.252 241 D C -1.765 174.533 176.300 -0.004 0.000 1.150 241 D CA -1.962 52.053 54.000 0.024 0.000 0.870 241 D CB 1.629 42.455 40.800 0.043 0.000 1.153 241 D HN -0.059 nan 8.370 nan 0.000 0.457 242 P HA -0.106 nan 4.420 nan 0.000 0.221 242 P C 0.878 178.153 177.300 -0.040 0.000 1.150 242 P CA 0.963 64.043 63.100 -0.034 0.000 0.800 242 P CB 0.513 32.193 31.700 -0.035 0.000 0.787 243 K N -1.193 119.157 120.400 -0.084 0.000 2.062 243 K HA -0.099 4.520 4.320 0.497 0.000 0.205 243 K C 2.339 178.937 176.600 -0.004 0.000 1.051 243 K CA 1.163 57.395 56.287 -0.092 0.000 0.941 243 K CB -0.529 31.865 32.500 -0.177 0.000 0.719 243 K HN 0.081 nan 8.250 nan 0.000 0.440 244 Y N 1.179 121.466 120.300 -0.022 0.000 2.224 244 Y HA -0.165 4.681 4.550 0.494 0.000 0.289 244 Y C 2.167 178.039 175.900 -0.047 0.000 1.146 244 Y CA 0.352 58.440 58.100 -0.020 0.000 1.182 244 Y CB -0.696 37.765 38.460 0.001 0.000 0.983 244 Y HN 0.001 nan 8.280 nan 0.000 0.524 245 L N 0.164 121.446 121.223 0.098 0.000 2.046 245 L HA -0.200 4.439 4.340 0.497 0.000 0.208 245 L C 2.506 179.362 176.870 -0.024 0.000 1.077 245 L CA 2.238 57.082 54.840 0.007 0.000 0.747 245 L CB -1.095 40.946 42.059 -0.029 0.000 0.896 245 L HN 0.265 nan 8.230 nan 0.000 0.432 246 S N -0.795 114.887 115.700 -0.029 0.000 2.382 246 S HA -0.175 4.594 4.470 0.497 0.000 0.228 246 S C 2.020 176.549 174.600 -0.117 0.000 1.027 246 S CA 1.554 59.716 58.200 -0.063 0.000 0.991 246 S CB -1.018 62.148 63.200 -0.057 0.000 0.823 246 S HN 0.535 nan 8.310 nan 0.000 0.469 247 I N 1.348 121.845 120.570 -0.121 0.000 2.353 247 I HA -0.074 4.394 4.170 0.497 0.000 0.248 247 I C 2.458 178.351 176.117 -0.373 0.000 1.119 247 I CA 0.647 61.772 61.300 -0.291 0.000 1.417 247 I CB -0.543 37.336 38.000 -0.201 0.000 1.078 247 I HN 0.171 nan 8.210 nan 0.000 0.421 248 V N 1.265 121.104 119.914 -0.125 0.000 2.282 248 V HA -0.332 4.087 4.120 0.497 0.000 0.249 248 V C 2.491 178.528 176.094 -0.096 0.000 1.057 248 V CA 1.999 64.287 62.300 -0.020 0.000 1.032 248 V CB -0.739 31.130 31.823 0.077 0.000 0.645 248 V HN 0.401 nan 8.190 nan 0.000 0.447 249 K N -0.341 120.001 120.400 -0.097 0.000 2.057 249 K HA -0.240 4.379 4.320 0.497 0.000 0.207 249 K C 2.252 178.783 176.600 -0.115 0.000 1.049 249 K CA 1.759 57.998 56.287 -0.081 0.000 0.931 249 K CB -0.218 32.242 32.500 -0.067 0.000 0.714 249 K HN 0.589 nan 8.250 nan 0.000 0.440 250 E N 0.160 120.239 120.200 -0.203 0.000 2.038 250 E HA -0.226 4.423 4.350 0.497 0.000 0.195 250 E C 1.730 178.241 176.600 -0.148 0.000 1.000 250 E CA 1.411 57.683 56.400 -0.213 0.000 0.803 250 E CB -0.043 29.451 29.700 -0.345 0.000 0.750 250 E HN 0.295 nan 8.360 nan 0.000 0.448 251 Y N 0.007 120.151 120.300 -0.259 0.000 2.293 251 Y HA -0.005 4.842 4.550 0.495 0.000 0.291 251 Y C 2.279 178.016 175.900 -0.271 0.000 1.137 251 Y CA 0.722 58.584 58.100 -0.396 0.000 1.202 251 Y CB -0.939 36.868 38.460 -1.088 0.000 0.990 251 Y HN 0.163 nan 8.280 nan 0.000 0.537 252 A N -0.065 122.732 122.820 -0.039 0.000 2.070 252 A HA -0.146 4.472 4.320 0.497 0.000 0.220 252 A C 1.778 179.386 177.584 0.039 0.000 1.159 252 A CA 1.582 53.653 52.037 0.055 0.000 0.656 252 A CB -0.426 18.610 19.000 0.061 0.000 0.800 252 A HN 0.432 nan 8.150 nan 0.000 0.453 253 N N -0.557 118.156 118.700 0.022 0.000 2.187 253 N HA 0.048 5.087 4.740 0.497 0.000 0.212 253 N C -0.971 174.561 175.510 0.036 0.000 1.152 253 N CA 0.209 53.271 53.050 0.020 0.000 0.872 253 N CB 0.785 39.272 38.487 0.001 0.000 1.025 253 N HN 0.344 nan 8.380 nan 0.000 0.514 254 D N 0.533 120.976 120.400 0.072 0.000 2.351 254 D HA 0.124 5.062 4.640 0.497 0.000 0.235 254 D C 0.676 177.056 176.300 0.135 0.000 1.331 254 D CA -0.162 53.891 54.000 0.088 0.000 0.959 254 D CB 0.785 41.643 40.800 0.097 0.000 1.432 254 D HN -0.119 nan 8.370 nan 0.000 0.544 255 Q N 1.067 120.907 119.800 0.068 0.000 2.096 255 Q HA -0.167 4.471 4.340 0.497 0.000 0.204 255 Q C 0.907 176.891 176.000 -0.027 0.000 0.982 255 Q CA 1.661 57.484 55.803 0.034 0.000 0.850 255 Q CB 0.228 28.896 28.738 -0.117 0.000 0.901 255 Q HN 0.450 nan 8.270 nan 0.000 0.422 256 D N 0.485 120.859 120.400 -0.043 0.000 2.117 256 D HA -0.175 4.763 4.640 0.497 0.000 0.198 256 D C 1.798 178.161 176.300 0.106 0.000 0.982 256 D CA 1.114 55.100 54.000 -0.023 0.000 0.828 256 D CB 0.098 40.889 40.800 -0.016 0.000 0.967 256 D HN -0.073 nan 8.370 nan 0.000 0.464 257 K N -0.469 120.019 120.400 0.147 0.000 2.057 257 K HA -0.126 4.493 4.320 0.497 0.000 0.207 257 K C 1.910 178.656 176.600 0.242 0.000 1.049 257 K CA 1.049 57.460 56.287 0.208 0.000 0.931 257 K CB -0.877 31.769 32.500 0.244 0.000 0.714 257 K HN 0.216 nan 8.250 nan 0.000 0.440 258 F N 0.230 120.230 119.950 0.083 0.000 2.095 258 F HA -0.130 4.693 4.527 0.493 0.000 0.298 258 F C 1.615 177.491 175.800 0.127 0.000 1.104 258 F CA 1.330 59.204 58.000 -0.211 0.000 1.232 258 F CB -0.642 38.266 39.000 -0.153 0.000 0.987 258 F HN 0.001 nan 8.300 nan 0.000 0.475 259 F N 1.312 121.069 119.950 -0.322 0.000 2.095 259 F HA -0.174 4.652 4.527 0.499 0.000 0.298 259 F C 2.444 178.124 175.800 -0.201 0.000 1.104 259 F CA 1.767 59.565 58.000 -0.336 0.000 1.232 259 F CB -1.079 37.849 39.000 -0.121 0.000 0.987 259 F HN -0.017 nan 8.300 nan 0.000 0.475 260 K N -0.323 120.135 120.400 0.096 0.000 2.057 260 K HA -0.161 4.457 4.320 0.497 0.000 0.206 260 K C 1.722 178.329 176.600 0.011 0.000 1.050 260 K CA 1.606 57.924 56.287 0.052 0.000 0.935 260 K CB -0.264 32.280 32.500 0.073 0.000 0.715 260 K HN 0.131 nan 8.250 nan 0.000 0.439 261 D N 0.252 120.660 120.400 0.013 0.000 2.123 261 D HA -0.127 4.812 4.640 0.497 0.000 0.200 261 D C 1.587 177.860 176.300 -0.044 0.000 0.976 261 D CA 0.726 54.740 54.000 0.025 0.000 0.831 261 D CB -0.223 40.660 40.800 0.137 0.000 0.974 261 D HN 0.054 nan 8.370 nan 0.000 0.469 262 F N 1.251 121.024 119.950 -0.294 0.000 2.126 262 F HA -0.235 4.591 4.527 0.497 0.000 0.299 262 F C 2.528 178.222 175.800 -0.177 0.000 1.096 262 F CA 1.576 59.400 58.000 -0.294 0.000 1.255 262 F CB -0.272 38.356 39.000 -0.619 0.000 0.997 262 F HN -0.132 nan 8.300 nan 0.000 0.479 263 S N 0.027 115.683 115.700 -0.073 0.000 2.359 263 S HA -0.237 4.532 4.470 0.497 0.000 0.224 263 S C 2.126 176.673 174.600 -0.089 0.000 1.035 263 S CA 1.736 59.896 58.200 -0.067 0.000 1.018 263 S CB -0.384 62.792 63.200 -0.041 0.000 0.876 263 S HN 0.480 nan 8.310 nan 0.000 0.448 264 K N 0.692 121.044 120.400 -0.081 0.000 2.026 264 K HA -0.019 4.599 4.320 0.497 0.000 0.208 264 K C 2.442 178.985 176.600 -0.095 0.000 1.048 264 K CA 1.273 57.519 56.287 -0.069 0.000 0.929 264 K CB -0.419 32.058 32.500 -0.038 0.000 0.713 264 K HN 0.452 nan 8.250 nan 0.000 0.439 265 A N 0.762 123.501 122.820 -0.135 0.000 1.930 265 A HA -0.142 4.476 4.320 0.497 0.000 0.217 265 A C 1.954 179.446 177.584 -0.153 0.000 1.175 265 A CA 1.004 52.960 52.037 -0.135 0.000 0.627 265 A CB -0.536 18.377 19.000 -0.146 0.000 0.815 265 A HN 0.288 nan 8.150 nan 0.000 0.443 266 F N 0.644 120.297 119.950 -0.496 0.000 2.163 266 F HA -0.060 4.763 4.527 0.493 0.000 0.297 266 F C 2.203 177.899 175.800 -0.174 0.000 1.094 266 F CA 1.752 59.488 58.000 -0.439 0.000 1.290 266 F CB -0.273 38.279 39.000 -0.746 0.000 1.017 266 F HN 0.442 nan 8.300 nan 0.000 0.483 267 E N 0.358 120.499 120.200 -0.099 0.000 2.085 267 E HA -0.304 4.345 4.350 0.497 0.000 0.194 267 E C 2.362 178.870 176.600 -0.153 0.000 0.994 267 E CA 1.574 57.901 56.400 -0.122 0.000 0.801 267 E CB -0.268 29.386 29.700 -0.077 0.000 0.743 267 E HN 0.411 nan 8.360 nan 0.000 0.453 268 K N 0.332 120.656 120.400 -0.125 0.000 2.032 268 K HA -0.206 4.412 4.320 0.497 0.000 0.209 268 K C 2.347 178.868 176.600 -0.132 0.000 1.048 268 K CA 1.354 57.574 56.287 -0.113 0.000 0.927 268 K CB -0.262 32.196 32.500 -0.071 0.000 0.712 268 K HN 0.176 nan 8.250 nan 0.000 0.441 269 L N 1.172 122.329 121.223 -0.110 0.000 2.013 269 L HA -0.185 4.453 4.340 0.497 0.000 0.212 269 L C 1.917 178.714 176.870 -0.121 0.000 1.073 269 L CA 1.564 56.372 54.840 -0.055 0.000 0.753 269 L CB -0.429 41.636 42.059 0.010 0.000 0.890 269 L HN 0.198 nan 8.230 nan 0.000 0.432 270 L N -0.695 120.399 121.223 -0.216 0.000 2.376 270 L HA -0.069 4.569 4.340 0.497 0.000 0.219 270 L C 2.187 178.990 176.870 -0.112 0.000 1.133 270 L CA 1.350 56.090 54.840 -0.167 0.000 0.816 270 L CB -0.766 41.162 42.059 -0.218 0.000 0.933 270 L HN 0.409 nan 8.230 nan 0.000 0.449 271 E N -1.672 118.446 120.200 -0.137 0.000 2.489 271 E HA 0.030 4.679 4.350 0.497 0.000 0.204 271 E C -0.114 176.350 176.600 -0.227 0.000 1.006 271 E CA -0.327 56.026 56.400 -0.078 0.000 0.936 271 E CB 0.386 30.102 29.700 0.027 0.000 1.002 271 E HN 0.309 nan 8.360 nan 0.000 0.488 272 D N 0.795 120.934 120.400 -0.436 0.000 2.533 272 D HA 0.019 4.958 4.640 0.497 0.000 0.236 272 D C 1.221 176.874 176.300 -1.079 0.000 1.137 272 D CA 1.537 54.945 54.000 -0.987 0.000 0.867 272 D CB 1.054 40.983 40.800 -1.451 0.000 1.170 272 D HN 0.352 nan 8.370 nan 0.000 0.474 273 G N 2.071 110.324 108.800 -0.912 0.000 2.213 273 G HA2 -0.253 4.006 3.960 0.497 0.000 0.236 273 G HA3 -0.253 4.006 3.960 0.497 0.000 0.236 273 G C 0.430 175.226 174.900 -0.174 0.000 0.991 273 G CA -0.140 44.775 45.100 -0.309 0.000 0.629 273 G HN 0.522 nan 8.290 nan 0.000 0.517 274 I N 2.135 122.544 120.570 -0.268 0.000 2.336 274 I HA 0.396 4.864 4.170 0.497 0.000 0.292 274 I C 0.143 175.991 176.117 -0.448 0.000 0.991 274 I CA -0.550 60.514 61.300 -0.393 0.000 1.227 274 I CB 1.771 39.446 38.000 -0.542 0.000 1.366 274 I HN -0.038 nan 8.210 nan 0.000 0.466 275 T N 6.503 120.804 114.554 -0.422 0.000 2.728 275 T HA 0.408 5.057 4.350 0.497 0.000 0.296 275 T C -0.415 174.039 174.700 -0.411 0.000 0.940 275 T CA -0.145 61.778 62.100 -0.294 0.000 1.013 275 T CB 0.016 68.780 68.868 -0.173 0.000 0.912 275 T HN 0.114 nan 8.240 nan 0.000 0.484 276 F N 4.536 124.444 119.950 -0.069 0.000 2.391 276 F HA 0.379 5.203 4.527 0.495 0.000 0.359 276 F C -1.636 174.128 175.800 -0.060 0.000 1.122 276 F CA -2.537 55.417 58.000 -0.076 0.000 1.120 276 F CB 0.373 39.303 39.000 -0.117 0.000 1.142 276 F HN 0.362 nan 8.300 nan 0.000 0.483 277 P HA 0.113 nan 4.420 nan 0.000 0.268 277 P C 0.811 178.141 177.300 0.051 0.000 1.208 277 P CA 0.032 63.163 63.100 0.052 0.000 0.777 277 P CB 0.594 32.318 31.700 0.040 0.000 0.875 278 K N 1.733 122.148 120.400 0.025 0.000 2.211 278 K HA -0.169 4.450 4.320 0.497 0.000 0.204 278 K C 0.999 177.600 176.600 0.001 0.000 1.047 278 K CA 2.174 58.466 56.287 0.009 0.000 0.935 278 K CB -1.286 31.215 32.500 0.003 0.000 0.728 278 K HN 0.803 nan 8.250 nan 0.000 0.452 279 D N -1.057 119.348 120.400 0.009 0.000 2.342 279 D HA 0.355 5.293 4.640 0.497 0.000 0.221 279 D C 0.543 176.849 176.300 0.009 0.000 1.101 279 D CA 0.225 54.228 54.000 0.005 0.000 0.837 279 D CB -0.468 40.339 40.800 0.011 0.000 0.938 279 D HN 0.441 nan 8.370 nan 0.000 0.508 280 A N 1.536 124.364 122.820 0.014 0.000 2.466 280 A HA 0.400 5.018 4.320 0.497 0.000 0.238 280 A C -1.895 175.656 177.584 -0.055 0.000 1.074 280 A CA -0.797 51.246 52.037 0.010 0.000 0.774 280 A CB -0.387 18.652 19.000 0.065 0.000 1.015 280 A HN 0.109 nan 8.150 nan 0.000 0.498 281 P HA 0.153 nan 4.420 nan 0.000 0.268 281 P C -0.014 177.118 177.300 -0.280 0.000 1.208 281 P CA -0.149 62.873 63.100 -0.129 0.000 0.777 281 P CB 0.277 31.911 31.700 -0.111 0.000 0.875 282 S N 2.410 117.964 115.700 -0.242 0.000 2.576 282 S HA 0.165 4.933 4.470 0.497 0.000 0.272 282 S C -2.045 172.254 174.600 -0.501 0.000 1.352 282 S CA -0.537 57.484 58.200 -0.299 0.000 1.021 282 S CB -0.893 62.196 63.200 -0.186 0.000 0.887 282 S HN 0.404 nan 8.310 nan 0.000 0.542 283 P HA 0.121 nan 4.420 nan 0.000 0.266 283 P C -0.805 176.277 177.300 -0.363 0.000 1.195 283 P CA 0.086 62.871 63.100 -0.525 0.000 0.768 283 P CB 0.175 31.656 31.700 -0.364 0.000 0.838 284 F N 2.217 122.059 119.950 -0.180 0.000 2.396 284 F HA 0.373 5.199 4.527 0.497 0.000 0.343 284 F C 0.878 176.439 175.800 -0.399 0.000 1.104 284 F CA -0.548 57.301 58.000 -0.252 0.000 1.161 284 F CB 0.145 38.960 39.000 -0.307 0.000 1.146 284 F HN 0.086 nan 8.300 nan 0.000 0.522 285 I N 4.487 124.981 120.570 -0.125 0.000 2.390 285 I HA 0.240 4.708 4.170 0.497 0.000 0.283 285 I C -0.868 175.174 176.117 -0.124 0.000 1.016 285 I CA -0.566 60.645 61.300 -0.149 0.000 1.151 285 I CB 0.591 38.552 38.000 -0.066 0.000 1.293 285 I HN 0.263 nan 8.210 nan 0.000 0.458 286 F N 5.108 125.107 119.950 0.082 0.000 2.399 286 F HA 0.309 5.133 4.527 0.495 0.000 0.342 286 F C 0.944 176.565 175.800 -0.299 0.000 1.106 286 F CA -0.565 57.300 58.000 -0.226 0.000 1.196 286 F CB 0.469 39.044 39.000 -0.710 0.000 1.163 286 F HN 0.275 nan 8.300 nan 0.000 0.547 287 K N 1.309 121.667 120.400 -0.069 0.000 2.270 287 K HA 0.256 4.874 4.320 0.497 0.000 0.276 287 K C 0.365 176.856 176.600 -0.181 0.000 1.023 287 K CA -0.471 55.772 56.287 -0.073 0.000 0.955 287 K CB 0.574 33.078 32.500 0.006 0.000 0.975 287 K HN 0.762 nan 8.250 nan 0.000 0.471 288 T N -0.694 113.858 114.554 -0.003 0.000 2.813 288 T HA 0.120 4.768 4.350 0.497 0.000 0.297 288 T C 1.607 176.393 174.700 0.143 0.000 1.036 288 T CA -0.646 61.543 62.100 0.149 0.000 1.044 288 T CB 0.458 69.418 68.868 0.154 0.000 0.993 288 T HN 0.463 nan 8.240 nan 0.000 0.535 289 L N 0.078 121.422 121.223 0.200 0.000 2.042 289 L HA -0.114 4.525 4.340 0.497 0.000 0.210 289 L C 3.058 179.980 176.870 0.087 0.000 1.076 289 L CA 2.047 56.963 54.840 0.127 0.000 0.749 289 L CB -0.698 41.426 42.059 0.110 0.000 0.893 289 L HN 0.906 nan 8.230 nan 0.000 0.432 290 E N 0.540 120.791 120.200 0.086 0.000 2.085 290 E HA -0.266 4.383 4.350 0.497 0.000 0.194 290 E C 1.991 178.626 176.600 0.058 0.000 0.994 290 E CA 1.497 57.937 56.400 0.067 0.000 0.801 290 E CB 0.046 29.788 29.700 0.069 0.000 0.743 290 E HN 0.491 nan 8.360 nan 0.000 0.453 291 E N -0.085 120.151 120.200 0.060 0.000 2.153 291 E HA -0.206 4.443 4.350 0.497 0.000 0.194 291 E C 2.002 178.627 176.600 0.043 0.000 0.988 291 E CA 1.070 57.499 56.400 0.048 0.000 0.811 291 E CB 0.034 29.760 29.700 0.044 0.000 0.746 291 E HN 0.388 nan 8.360 nan 0.000 0.466 292 Q N -0.872 118.956 119.800 0.046 0.000 2.425 292 Q HA 0.083 4.722 4.340 0.497 0.000 0.204 292 Q C 0.898 176.921 176.000 0.039 0.000 0.933 292 Q CA 0.389 56.216 55.803 0.041 0.000 0.939 292 Q CB 0.865 29.628 28.738 0.041 0.000 1.044 292 Q HN 0.356 nan 8.270 nan 0.000 0.513 293 G N 1.016 109.841 108.800 0.041 0.000 2.176 293 G HA2 -0.270 3.989 3.960 0.497 0.000 0.252 293 G HA3 -0.270 3.989 3.960 0.497 0.000 0.252 293 G C -0.081 174.841 174.900 0.037 0.000 1.024 293 G CA 0.171 45.293 45.100 0.037 0.000 0.755 293 G HN 0.218 nan 8.290 nan 0.000 0.507 294 L N 0.000 121.249 121.223 0.043 0.000 2.949 294 L HA 0.000 4.638 4.340 0.497 0.000 0.249 294 L CA 0.000 54.866 54.840 0.043 0.000 0.813 294 L CB 0.000 42.087 42.059 0.047 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502