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 2pk0_1_D DATA FIRST_RESID 0 DATA SEQUENCE YMEISLLTDI GQRRSNNQDF INQFENKAGV PLIILADGMG GHRAGNIASE DATA SEQUENCE MTVTDLGSDW AETDFSELSE IRDWMLVSIE TENRKIYELG QSDDYKGMGT DATA SEQUENCE TIEAVAIVGD NIIFAHVGDS RIGIVRQGEY HLLTSDHSLV NELVKAGQLT DATA SEQUENCE EEEAASHPQK NIITQSIGQA NPVEPDLGVH LLEEGDYLVV NSDGLTNMLS DATA SEQUENCE NADIATVLTQ EKTLDDKNQD LITLANHRGG LDNITVALVY VES 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 0 Y HA 0.000 nan 4.550 nan 0.000 0.201 0 Y C 0.000 175.873 175.900 -0.044 0.000 1.272 0 Y CA 0.000 58.082 58.100 -0.030 0.000 1.940 0 Y CB 0.000 38.454 38.460 -0.010 0.000 1.050 1 M N 3.868 123.458 119.600 -0.017 0.000 2.047 1 M HA 0.329 4.809 4.480 -0.001 0.000 0.342 1 M C -0.313 176.002 176.300 0.026 0.000 1.058 1 M CA -0.817 54.476 55.300 -0.010 0.000 0.991 1 M CB 0.974 33.575 32.600 0.003 0.000 1.474 1 M HN 0.856 nan 8.290 nan 0.000 0.419 2 E N 3.911 124.146 120.200 0.058 0.000 2.259 2 E HA 0.422 4.772 4.350 -0.001 0.000 0.281 2 E C -1.097 175.557 176.600 0.090 0.000 1.037 2 E CA -0.137 56.319 56.400 0.093 0.000 0.854 2 E CB 1.096 30.893 29.700 0.162 0.000 1.051 2 E HN 0.617 nan 8.360 nan 0.000 0.409 3 I N 2.829 123.434 120.570 0.058 0.000 2.406 3 I HA 0.158 4.328 4.170 -0.001 0.000 0.290 3 I C -0.156 175.978 176.117 0.029 0.000 0.999 3 I CA -0.524 60.802 61.300 0.043 0.000 1.124 3 I CB 1.952 39.964 38.000 0.020 0.000 1.289 3 I HN 0.284 nan 8.210 nan 0.000 0.441 4 S N 7.515 123.233 115.700 0.030 0.000 2.519 4 S HA 0.730 5.199 4.470 -0.001 0.000 0.309 4 S C -0.928 173.665 174.600 -0.011 0.000 1.100 4 S CA -0.576 57.629 58.200 0.008 0.000 1.059 4 S CB 0.793 64.004 63.200 0.018 0.000 1.008 4 S HN 0.454 nan 8.310 nan 0.000 0.478 5 L N 4.493 125.695 121.223 -0.035 0.000 2.346 5 L HA 0.758 5.098 4.340 -0.001 0.000 0.276 5 L C -1.051 175.782 176.870 -0.062 0.000 1.006 5 L CA -1.029 53.777 54.840 -0.057 0.000 0.817 5 L CB 1.708 43.712 42.059 -0.091 0.000 1.272 5 L HN 0.481 nan 8.230 nan 0.000 0.421 6 L N 1.655 122.841 121.223 -0.061 0.000 2.434 6 L HA 0.755 5.095 4.340 -0.001 0.000 0.260 6 L C -0.602 176.227 176.870 -0.068 0.000 0.983 6 L CA 0.098 54.902 54.840 -0.061 0.000 0.820 6 L CB 2.534 44.568 42.059 -0.043 0.000 1.361 6 L HN 0.614 nan 8.230 nan 0.000 0.410 7 T N 1.590 116.102 114.554 -0.069 0.000 2.906 7 T HA 0.684 5.033 4.350 -0.001 0.000 0.295 7 T C -1.945 172.734 174.700 -0.036 0.000 1.061 7 T CA -0.312 61.753 62.100 -0.059 0.000 1.000 7 T CB 1.350 70.162 68.868 -0.093 0.000 1.103 7 T HN 0.745 nan 8.240 nan 0.000 0.486 8 D N 2.209 122.597 120.400 -0.020 0.000 2.859 8 D HA 0.337 4.977 4.640 -0.001 0.000 0.223 8 D C 0.873 177.173 176.300 0.000 0.000 1.218 8 D CA -0.620 53.374 54.000 -0.010 0.000 0.850 8 D CB 1.463 42.257 40.800 -0.011 0.000 1.656 8 D HN 0.455 nan 8.370 nan 0.000 0.484 9 I N 2.268 122.840 120.570 0.003 0.000 2.493 9 I HA 0.131 4.301 4.170 -0.001 0.000 0.254 9 I C 1.014 177.135 176.117 0.006 0.000 1.160 9 I CA 1.533 62.838 61.300 0.009 0.000 1.445 9 I CB -0.515 37.489 38.000 0.005 0.000 1.086 9 I HN 0.727 nan 8.210 nan 0.000 0.433 10 G N 0.167 108.968 108.800 0.002 0.000 2.681 10 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.220 10 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.220 10 G C 0.113 175.013 174.900 -0.001 0.000 1.353 10 G CA 0.055 45.156 45.100 0.001 0.000 0.872 10 G HN 0.291 nan 8.290 nan 0.000 0.557 11 Q N -0.379 119.419 119.800 -0.003 0.000 2.396 11 Q HA 0.126 4.466 4.340 -0.001 0.000 0.209 11 Q C 2.527 178.524 176.000 -0.005 0.000 0.906 11 Q CA 0.788 56.587 55.803 -0.006 0.000 0.927 11 Q CB 0.411 29.142 28.738 -0.012 0.000 1.069 11 Q HN 0.532 nan 8.270 nan 0.000 0.523 12 R N -0.232 120.267 120.500 -0.000 0.000 2.243 12 R HA 0.213 4.552 4.340 -0.001 0.000 0.193 12 R C 0.789 177.094 176.300 0.009 0.000 0.933 12 R CA -0.061 56.041 56.100 0.003 0.000 1.105 12 R CB 0.193 30.496 30.300 0.005 0.000 1.169 12 R HN 0.012 nan 8.270 nan 0.000 0.599 13 R N 1.212 121.720 120.500 0.014 0.000 2.784 13 R HA 0.075 4.414 4.340 -0.001 0.000 0.266 13 R C 1.153 177.453 176.300 0.000 0.000 1.044 13 R CA 0.298 56.412 56.100 0.023 0.000 1.151 13 R CB 0.293 30.613 30.300 0.032 0.000 1.037 13 R HN 0.115 nan 8.270 nan 0.000 0.478 14 S N 0.687 116.380 115.700 -0.013 0.000 2.458 14 S HA -0.032 4.437 4.470 -0.001 0.000 0.223 14 S C 0.621 175.137 174.600 -0.140 0.000 1.019 14 S CA 0.370 58.501 58.200 -0.116 0.000 0.937 14 S CB -0.086 62.948 63.200 -0.277 0.000 0.788 14 S HN 0.748 nan 8.310 nan 0.000 0.511 15 N N 0.748 119.404 118.700 -0.073 0.000 2.934 15 N HA 0.193 4.933 4.740 -0.001 0.000 0.253 15 N C -1.928 173.596 175.510 0.024 0.000 1.466 15 N CA -0.789 52.242 53.050 -0.030 0.000 0.858 15 N CB 0.194 38.658 38.487 -0.039 0.000 1.459 15 N HN -0.178 nan 8.380 nan 0.000 0.532 16 N N 0.282 119.006 118.700 0.040 0.000 2.406 16 N HA 0.163 4.903 4.740 -0.001 0.000 0.251 16 N C -0.420 175.146 175.510 0.092 0.000 1.069 16 N CA 0.146 53.234 53.050 0.062 0.000 0.947 16 N CB 0.457 38.982 38.487 0.062 0.000 1.111 16 N HN 0.506 nan 8.380 nan 0.000 0.497 17 Q N 0.821 120.676 119.800 0.092 0.000 2.280 17 Q HA 0.122 4.461 4.340 -0.001 0.000 0.201 17 Q C -0.667 175.406 176.000 0.122 0.000 0.890 17 Q CA -0.116 55.750 55.803 0.106 0.000 0.947 17 Q CB 0.580 29.375 28.738 0.095 0.000 1.081 17 Q HN 0.548 nan 8.270 nan 0.000 0.502 18 D N -0.104 120.368 120.400 0.120 0.000 2.329 18 D HA 0.310 4.950 4.640 -0.001 0.000 0.246 18 D C -1.083 175.357 176.300 0.233 0.000 1.111 18 D CA 0.143 54.222 54.000 0.130 0.000 0.941 18 D CB 0.821 41.662 40.800 0.070 0.000 1.169 18 D HN -0.107 nan 8.370 nan 0.000 0.441 19 F N 0.785 120.759 119.950 0.040 0.000 2.601 19 F HA 0.579 5.106 4.527 -0.001 0.000 0.309 19 F C -1.283 174.546 175.800 0.048 0.000 1.089 19 F CA -0.834 57.193 58.000 0.046 0.000 0.940 19 F CB 1.430 40.465 39.000 0.058 0.000 1.273 19 F HN 0.160 nan 8.300 nan 0.000 0.450 20 I N 4.581 124.844 120.570 -0.511 0.000 2.692 20 I HA 0.418 4.587 4.170 -0.001 0.000 0.293 20 I C -1.847 174.053 176.117 -0.361 0.000 1.200 20 I CA -0.331 60.815 61.300 -0.257 0.000 1.036 20 I CB 1.815 39.711 38.000 -0.173 0.000 1.258 20 I HN 0.675 nan 8.210 nan 0.000 0.421 21 N N 4.432 123.049 118.700 -0.139 0.000 2.934 21 N HA 0.476 5.215 4.740 -0.001 0.000 0.253 21 N C -2.009 173.310 175.510 -0.318 0.000 1.466 21 N CA -0.464 52.431 53.050 -0.258 0.000 0.858 21 N CB 2.303 40.644 38.487 -0.244 0.000 1.459 21 N HN 0.641 nan 8.380 nan 0.000 0.532 22 Q N 0.244 119.719 119.800 -0.541 0.000 2.413 22 Q HA 0.710 5.050 4.340 -0.001 0.000 0.276 22 Q C -1.363 174.189 176.000 -0.746 0.000 1.099 22 Q CA -0.633 54.914 55.803 -0.425 0.000 0.814 22 Q CB 2.225 30.853 28.738 -0.183 0.000 1.379 22 Q HN 0.415 nan 8.270 nan 0.000 0.436 23 F N -0.503 119.480 119.950 0.055 0.000 2.675 23 F HA 0.597 5.124 4.527 -0.001 0.000 0.324 23 F C -0.689 175.238 175.800 0.212 0.000 1.106 23 F CA -0.879 57.203 58.000 0.137 0.000 0.970 23 F CB 2.582 41.691 39.000 0.181 0.000 1.385 23 F HN 0.746 nan 8.300 nan 0.000 0.489 24 E N 1.068 121.561 120.200 0.487 0.000 2.304 24 E HA 0.296 4.645 4.350 -0.001 0.000 0.277 24 E C -1.488 175.232 176.600 0.199 0.000 0.898 24 E CA -0.824 55.792 56.400 0.361 0.000 0.764 24 E CB 1.278 31.087 29.700 0.183 0.000 1.216 24 E HN 0.610 nan 8.360 nan 0.000 0.419 25 N N 3.044 121.737 118.700 -0.011 0.000 2.418 25 N HA 0.156 4.895 4.740 -0.001 0.000 0.283 25 N C 0.366 175.726 175.510 -0.250 0.000 1.267 25 N CA -0.281 52.518 53.050 -0.419 0.000 0.975 25 N CB 0.485 38.312 38.487 -1.100 0.000 1.167 25 N HN 0.497 nan 8.380 nan 0.000 0.581 26 K N -1.097 119.117 120.400 -0.310 0.000 2.288 26 K HA 0.065 4.385 4.320 -0.001 0.000 0.201 26 K C 1.344 177.841 176.600 -0.173 0.000 1.048 26 K CA 1.127 57.290 56.287 -0.207 0.000 0.956 26 K CB -0.190 32.178 32.500 -0.220 0.000 0.746 26 K HN 0.644 nan 8.250 nan 0.000 0.461 27 A N 0.426 123.117 122.820 -0.215 0.000 2.238 27 A HA 0.157 4.477 4.320 -0.001 0.000 0.208 27 A C 1.384 178.923 177.584 -0.075 0.000 1.177 27 A CA 0.824 52.778 52.037 -0.138 0.000 0.804 27 A CB -0.389 18.522 19.000 -0.148 0.000 0.823 27 A HN 0.399 nan 8.150 nan 0.000 0.482 28 G N -1.658 107.103 108.800 -0.066 0.000 2.143 28 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.249 28 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.249 28 G C 0.163 175.097 174.900 0.057 0.000 0.981 28 G CA 0.214 45.313 45.100 -0.000 0.000 0.665 28 G HN 0.761 nan 8.290 nan 0.000 0.528 29 V N 3.377 123.340 119.914 0.081 0.000 2.408 29 V HA 0.410 4.529 4.120 -0.001 0.000 0.267 29 V C -1.139 175.194 176.094 0.400 0.000 1.047 29 V CA -1.301 61.124 62.300 0.209 0.000 0.937 29 V CB 1.416 33.376 31.823 0.229 0.000 0.999 29 V HN 0.233 nan 8.190 nan 0.000 0.472 30 P HA 0.282 nan 4.420 nan 0.000 0.274 30 P C -0.979 176.416 177.300 0.159 0.000 1.231 30 P CA -0.413 62.838 63.100 0.251 0.000 0.790 30 P CB 1.479 33.258 31.700 0.130 0.000 0.951 31 L N 3.051 124.280 121.223 0.009 0.000 2.438 31 L HA 0.498 4.838 4.340 -0.001 0.000 0.270 31 L C -1.059 175.780 176.870 -0.051 0.000 0.972 31 L CA -0.618 54.050 54.840 -0.288 0.000 0.831 31 L CB 1.326 42.752 42.059 -1.055 0.000 1.273 31 L HN 0.225 nan 8.230 nan 0.000 0.405 32 I N 6.213 126.764 120.570 -0.033 0.000 2.354 32 I HA 0.448 4.618 4.170 -0.001 0.000 0.292 32 I C -0.607 175.547 176.117 0.062 0.000 0.989 32 I CA -0.483 60.830 61.300 0.023 0.000 1.188 32 I CB 1.475 39.480 38.000 0.008 0.000 1.342 32 I HN 0.482 nan 8.210 nan 0.000 0.457 33 I N 7.243 127.894 120.570 0.134 0.000 2.389 33 I HA 0.445 4.614 4.170 -0.001 0.000 0.288 33 I C -0.690 175.505 176.117 0.131 0.000 0.999 33 I CA -0.549 60.845 61.300 0.157 0.000 1.129 33 I CB 2.126 40.278 38.000 0.252 0.000 1.288 33 I HN 0.425 nan 8.210 nan 0.000 0.444 34 L N 6.229 127.511 121.223 0.098 0.000 2.362 34 L HA 0.947 5.287 4.340 -0.001 0.000 0.271 34 L C -0.816 176.111 176.870 0.096 0.000 1.002 34 L CA -0.225 54.663 54.840 0.080 0.000 0.818 34 L CB 1.823 43.910 42.059 0.046 0.000 1.298 34 L HN 0.770 nan 8.230 nan 0.000 0.420 35 A N 2.521 125.406 122.820 0.109 0.000 2.488 35 A HA 0.476 4.796 4.320 -0.001 0.000 0.295 35 A C -1.916 175.729 177.584 0.101 0.000 1.045 35 A CA -0.539 51.561 52.037 0.105 0.000 0.703 35 A CB 1.439 20.515 19.000 0.128 0.000 1.271 35 A HN 0.588 nan 8.150 nan 0.000 0.400 36 D N 2.391 122.835 120.400 0.073 0.000 2.460 36 D HA 0.497 5.136 4.640 -0.001 0.000 0.232 36 D C 0.546 176.884 176.300 0.063 0.000 1.079 36 D CA 0.330 54.370 54.000 0.067 0.000 0.864 36 D CB 1.082 41.912 40.800 0.050 0.000 1.048 36 D HN 0.747 nan 8.370 nan 0.000 0.523 37 G N 2.911 111.755 108.800 0.075 0.000 2.539 37 G HA2 0.553 4.513 3.960 -0.001 0.000 0.258 37 G HA3 0.553 4.513 3.960 -0.001 0.000 0.258 37 G C 0.105 175.041 174.900 0.061 0.000 1.202 37 G CA -0.473 44.666 45.100 0.066 0.000 0.851 37 G HN 0.597 nan 8.290 nan 0.000 0.556 38 M N 0.352 119.985 119.600 0.054 0.000 2.569 38 M HA 0.766 5.245 4.480 -0.001 0.000 0.279 38 M C -0.118 176.209 176.300 0.046 0.000 1.253 38 M CA -0.055 55.274 55.300 0.049 0.000 0.867 38 M CB 2.118 34.744 32.600 0.042 0.000 1.727 38 M HN 1.981 nan 8.290 nan 0.000 0.467 39 G N 0.521 109.342 108.800 0.035 0.000 2.373 39 G HA2 0.308 4.268 3.960 -0.001 0.000 0.634 39 G HA3 0.308 4.268 3.960 -0.001 0.000 0.634 39 G C -0.353 174.546 174.900 -0.001 0.000 1.267 39 G CA -0.431 44.683 45.100 0.023 0.000 1.008 39 G HN 1.443 nan 8.290 nan 0.000 0.497 40 G N -1.369 107.413 108.800 -0.030 0.000 2.647 40 G HA2 0.381 4.341 3.960 -0.001 0.000 0.234 40 G HA3 0.381 4.341 3.960 -0.001 0.000 0.234 40 G C 1.089 175.973 174.900 -0.027 0.000 1.252 40 G CA 0.935 45.971 45.100 -0.106 0.000 0.846 40 G HN 0.855 nan 8.290 nan 0.000 0.589 41 H N 0.650 119.733 119.070 0.022 0.000 2.325 41 H HA -0.157 4.399 4.556 -0.001 0.000 0.293 41 H C 2.492 177.841 175.328 0.036 0.000 1.106 41 H CA 2.049 58.112 56.048 0.026 0.000 1.247 41 H CB -0.028 29.744 29.762 0.017 0.000 1.359 41 H HN 0.604 nan 8.280 nan 0.000 0.488 42 R N 0.314 120.908 120.500 0.156 0.000 2.062 42 R HA 0.009 4.348 4.340 -0.001 0.000 0.226 42 R C 2.510 178.890 176.300 0.133 0.000 1.125 42 R CA 0.965 57.136 56.100 0.119 0.000 0.966 42 R CB -0.107 30.245 30.300 0.086 0.000 0.861 42 R HN 0.272 nan 8.270 nan 0.000 0.433 43 A N 0.386 123.294 122.820 0.147 0.000 1.883 43 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 43 A C 2.316 179.967 177.584 0.113 0.000 1.186 43 A CA 1.933 54.088 52.037 0.197 0.000 0.624 43 A CB -1.347 17.771 19.000 0.198 0.000 0.822 43 A HN 0.576 nan 8.150 nan 0.000 0.444 44 G N -0.040 108.815 108.800 0.091 0.000 2.418 44 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.217 44 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.217 44 G C 1.470 176.414 174.900 0.073 0.000 1.158 44 G CA 1.436 46.582 45.100 0.076 0.000 0.771 44 G HN 0.681 nan 8.290 nan 0.000 0.545 45 N N 0.517 119.266 118.700 0.081 0.000 2.120 45 N HA -0.053 4.687 4.740 -0.001 0.000 0.188 45 N C 2.138 177.660 175.510 0.021 0.000 1.024 45 N CA 1.210 54.301 53.050 0.069 0.000 0.852 45 N CB -0.268 38.264 38.487 0.075 0.000 1.003 45 N HN 0.405 nan 8.380 nan 0.000 0.424 46 I N 0.346 120.930 120.570 0.023 0.000 2.142 46 I HA -0.243 3.927 4.170 -0.001 0.000 0.240 46 I C 2.417 178.506 176.117 -0.046 0.000 1.078 46 I CA 1.087 62.376 61.300 -0.020 0.000 1.343 46 I CB -0.581 37.426 38.000 0.012 0.000 1.046 46 I HN 0.265 nan 8.210 nan 0.000 0.405 47 A N 1.006 123.815 122.820 -0.018 0.000 1.896 47 A HA -0.326 3.994 4.320 -0.001 0.000 0.220 47 A C 2.491 180.072 177.584 -0.005 0.000 1.206 47 A CA 3.085 55.112 52.037 -0.017 0.000 0.647 47 A CB -1.119 17.887 19.000 0.010 0.000 0.828 47 A HN 0.571 nan 8.150 nan 0.000 0.455 48 S N -0.814 114.898 115.700 0.021 0.000 2.357 48 S HA -0.148 4.321 4.470 -0.001 0.000 0.221 48 S C 1.926 176.530 174.600 0.008 0.000 1.031 48 S CA 1.278 59.516 58.200 0.063 0.000 0.982 48 S CB -0.472 62.811 63.200 0.138 0.000 0.853 48 S HN 0.690 nan 8.310 nan 0.000 0.458 49 E N 0.910 121.007 120.200 -0.172 0.000 2.106 49 E HA -0.119 4.230 4.350 -0.001 0.000 0.192 49 E C 2.114 178.515 176.600 -0.333 0.000 0.984 49 E CA 0.996 57.035 56.400 -0.603 0.000 0.806 49 E CB -0.211 28.992 29.700 -0.828 0.000 0.750 49 E HN 0.685 nan 8.360 nan 0.000 0.458 50 M N 0.308 119.802 119.600 -0.176 0.000 2.067 50 M HA -0.153 4.326 4.480 -0.001 0.000 0.260 50 M C 2.027 178.293 176.300 -0.056 0.000 1.069 50 M CA 2.138 57.374 55.300 -0.107 0.000 1.117 50 M CB -0.228 32.317 32.600 -0.091 0.000 1.334 50 M HN 0.010 nan 8.290 nan 0.000 0.407 51 T N 0.494 115.028 114.554 -0.033 0.000 2.635 51 T HA -0.167 4.183 4.350 -0.001 0.000 0.267 51 T C 1.785 176.511 174.700 0.043 0.000 1.040 51 T CA 1.974 64.075 62.100 0.002 0.000 1.156 51 T CB -0.885 67.994 68.868 0.018 0.000 0.863 51 T HN 0.316 nan 8.240 nan 0.000 0.430 52 V N 2.222 122.201 119.914 0.107 0.000 2.343 52 V HA -0.185 3.935 4.120 -0.001 0.000 0.247 52 V C 3.076 179.295 176.094 0.209 0.000 1.051 52 V CA 2.176 64.619 62.300 0.237 0.000 1.036 52 V CB -1.353 30.759 31.823 0.481 0.000 0.654 52 V HN 0.797 nan 8.190 nan 0.000 0.451 53 T N -2.837 111.798 114.554 0.135 0.000 2.985 53 T HA -0.129 4.220 4.350 -0.001 0.000 0.266 53 T C 1.493 176.193 174.700 0.000 0.000 1.076 53 T CA 1.260 63.429 62.100 0.115 0.000 1.135 53 T CB -0.276 68.653 68.868 0.101 0.000 0.890 53 T HN 0.384 nan 8.240 nan 0.000 0.480 54 D N 1.215 121.611 120.400 -0.007 0.000 2.103 54 D HA 0.065 4.705 4.640 -0.001 0.000 0.199 54 D C 1.995 178.300 176.300 0.009 0.000 0.978 54 D CA 0.557 54.555 54.000 -0.004 0.000 0.829 54 D CB -0.422 40.374 40.800 -0.008 0.000 0.981 54 D HN 0.222 nan 8.370 nan 0.000 0.464 55 L N 0.687 121.914 121.223 0.007 0.000 2.083 55 L HA 0.007 4.346 4.340 -0.001 0.000 0.209 55 L C 2.394 179.313 176.870 0.081 0.000 1.083 55 L CA 1.611 56.513 54.840 0.102 0.000 0.752 55 L CB -1.048 41.051 42.059 0.068 0.000 0.899 55 L HN 0.095 nan 8.230 nan 0.000 0.433 56 G N -1.943 106.613 108.800 -0.405 0.000 2.421 56 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.217 56 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.217 56 G C 1.694 176.136 174.900 -0.762 0.000 1.143 56 G CA 0.899 45.177 45.100 -1.370 0.000 0.784 56 G HN 0.509 nan 8.290 nan 0.000 0.541 57 S N -0.390 115.133 115.700 -0.294 0.000 2.470 57 S HA -0.036 4.433 4.470 -0.001 0.000 0.225 57 S C 1.733 176.353 174.600 0.033 0.000 1.006 57 S CA 1.238 59.414 58.200 -0.041 0.000 0.934 57 S CB -0.043 63.172 63.200 0.024 0.000 0.778 57 S HN 0.325 nan 8.310 nan 0.000 0.517 58 D N 0.709 121.171 120.400 0.104 0.000 2.103 58 D HA -0.126 4.514 4.640 -0.001 0.000 0.199 58 D C 1.676 178.082 176.300 0.177 0.000 0.978 58 D CA 1.047 55.175 54.000 0.213 0.000 0.829 58 D CB -0.325 40.706 40.800 0.385 0.000 0.981 58 D HN 0.616 nan 8.370 nan 0.000 0.464 59 W N 2.027 123.295 121.300 -0.054 0.000 2.318 59 W HA -0.223 4.437 4.660 -0.001 0.000 0.313 59 W C 1.873 178.209 176.519 -0.306 0.000 1.221 59 W CA 1.919 58.985 57.345 -0.465 0.000 1.266 59 W CB -0.316 28.856 29.460 -0.480 0.000 1.150 59 W HN -0.008 nan 8.180 nan 0.000 0.496 60 A N 0.496 123.286 122.820 -0.049 0.000 2.178 60 A HA -0.177 4.143 4.320 -0.001 0.000 0.218 60 A C 1.711 179.181 177.584 -0.190 0.000 1.157 60 A CA 1.522 53.504 52.037 -0.092 0.000 0.689 60 A CB -0.551 18.513 19.000 0.107 0.000 0.787 60 A HN 0.347 nan 8.150 nan 0.000 0.465 61 E N 0.187 120.266 120.200 -0.201 0.000 2.442 61 E HA -0.005 4.344 4.350 -0.001 0.000 0.195 61 E C 0.907 177.292 176.600 -0.357 0.000 1.030 61 E CA 0.790 57.066 56.400 -0.206 0.000 0.869 61 E CB -0.272 29.361 29.700 -0.111 0.000 0.857 61 E HN 0.729 nan 8.360 nan 0.000 0.505 62 T N 0.690 114.896 114.554 -0.580 0.000 2.882 62 T HA 0.214 4.564 4.350 -0.001 0.000 0.287 62 T C 0.283 174.471 174.700 -0.853 0.000 1.014 62 T CA -0.638 60.933 62.100 -0.881 0.000 1.049 62 T CB 1.162 69.274 68.868 -1.261 0.000 1.001 62 T HN -0.136 nan 8.240 nan 0.000 0.525 63 D N -0.222 119.614 120.400 -0.941 0.000 2.696 63 D HA 0.206 4.846 4.640 -0.001 0.000 0.269 63 D C -0.582 175.443 176.300 -0.457 0.000 1.319 63 D CA -0.651 52.999 54.000 -0.582 0.000 0.826 63 D CB -0.837 39.751 40.800 -0.354 0.000 1.086 63 D HN 0.560 nan 8.370 nan 0.000 0.481 64 F N 0.786 120.550 119.950 -0.309 0.000 2.399 64 F HA 0.352 4.878 4.527 -0.001 0.000 0.342 64 F C 1.445 177.143 175.800 -0.169 0.000 1.106 64 F CA -0.662 57.214 58.000 -0.206 0.000 1.196 64 F CB 1.531 40.416 39.000 -0.193 0.000 1.163 64 F HN -0.073 nan 8.300 nan 0.000 0.547 65 S N -0.913 114.858 115.700 0.119 0.000 2.787 65 S HA 0.098 4.567 4.470 -0.001 0.000 0.255 65 S C -0.229 174.423 174.600 0.088 0.000 1.051 65 S CA -0.577 57.671 58.200 0.079 0.000 1.124 65 S CB 0.094 63.315 63.200 0.036 0.000 1.104 65 S HN 0.570 nan 8.310 nan 0.000 0.623 66 E N 1.905 122.157 120.200 0.086 0.000 2.197 66 E HA 0.507 4.857 4.350 -0.001 0.000 0.281 66 E C 0.855 177.483 176.600 0.047 0.000 0.995 66 E CA -0.497 55.933 56.400 0.051 0.000 0.808 66 E CB 0.527 30.243 29.700 0.027 0.000 1.093 66 E HN 0.135 nan 8.360 nan 0.000 0.394 67 L N 2.542 123.792 121.223 0.044 0.000 2.034 67 L HA -0.319 4.021 4.340 -0.001 0.000 0.217 67 L C 2.188 179.070 176.870 0.020 0.000 1.077 67 L CA 1.995 56.861 54.840 0.043 0.000 0.769 67 L CB -0.799 41.275 42.059 0.024 0.000 0.890 67 L HN 0.652 nan 8.230 nan 0.000 0.435 68 S N -0.223 115.474 115.700 -0.006 0.000 2.406 68 S HA -0.181 4.289 4.470 -0.001 0.000 0.228 68 S C 1.662 176.225 174.600 -0.061 0.000 1.020 68 S CA 1.050 59.233 58.200 -0.027 0.000 0.965 68 S CB -0.436 62.746 63.200 -0.030 0.000 0.798 68 S HN 0.698 nan 8.310 nan 0.000 0.488 69 E N 1.005 121.137 120.200 -0.113 0.000 2.299 69 E HA 0.117 4.467 4.350 -0.001 0.000 0.193 69 E C 1.921 178.340 176.600 -0.302 0.000 0.998 69 E CA 0.431 56.655 56.400 -0.294 0.000 0.851 69 E CB -0.469 28.950 29.700 -0.468 0.000 0.795 69 E HN 0.543 nan 8.360 nan 0.000 0.492 70 I N 1.496 122.041 120.570 -0.041 0.000 2.193 70 I HA -0.210 3.960 4.170 -0.001 0.000 0.240 70 I C 2.924 179.179 176.117 0.230 0.000 1.084 70 I CA 1.044 62.471 61.300 0.213 0.000 1.365 70 I CB -0.326 37.839 38.000 0.275 0.000 1.064 70 I HN 0.067 nan 8.210 nan 0.000 0.410 71 R N 1.093 121.656 120.500 0.106 0.000 2.119 71 R HA -0.252 4.087 4.340 -0.001 0.000 0.246 71 R C 1.943 178.274 176.300 0.052 0.000 1.146 71 R CA 2.152 58.289 56.100 0.062 0.000 0.962 71 R CB -0.352 29.952 30.300 0.007 0.000 0.863 71 R HN 0.382 nan 8.270 nan 0.000 0.442 72 D N -0.846 119.567 120.400 0.022 0.000 2.144 72 D HA -0.205 4.435 4.640 -0.001 0.000 0.199 72 D C 1.522 177.859 176.300 0.061 0.000 0.984 72 D CA 1.301 55.303 54.000 0.003 0.000 0.834 72 D CB -0.222 40.541 40.800 -0.060 0.000 0.955 72 D HN 0.408 nan 8.370 nan 0.000 0.465 73 W N 1.231 122.508 121.300 -0.038 0.000 2.409 73 W HA -0.078 4.582 4.660 -0.001 0.000 0.299 73 W C 2.331 178.910 176.519 0.100 0.000 1.203 73 W CA 0.967 58.354 57.345 0.071 0.000 1.298 73 W CB -0.235 29.359 29.460 0.223 0.000 1.127 73 W HN -0.157 nan 8.180 nan 0.000 0.528 74 M N 0.119 119.818 119.600 0.164 0.000 2.117 74 M HA -0.237 4.243 4.480 -0.001 0.000 0.262 74 M C 2.114 178.322 176.300 -0.154 0.000 1.065 74 M CA 1.672 56.942 55.300 -0.050 0.000 1.114 74 M CB -0.874 31.802 32.600 0.127 0.000 1.361 74 M HN 0.048 nan 8.290 nan 0.000 0.408 75 L N -0.206 120.968 121.223 -0.081 0.000 2.141 75 L HA -0.134 4.206 4.340 -0.001 0.000 0.209 75 L C 2.540 179.337 176.870 -0.122 0.000 1.094 75 L CA 0.919 55.709 54.840 -0.083 0.000 0.763 75 L CB -0.620 41.411 42.059 -0.046 0.000 0.908 75 L HN 0.319 nan 8.230 nan 0.000 0.437 76 V N -4.637 115.181 119.914 -0.161 0.000 2.725 76 V HA -0.040 4.079 4.120 -0.001 0.000 0.247 76 V C 2.243 178.197 176.094 -0.233 0.000 1.058 76 V CA 1.437 63.641 62.300 -0.159 0.000 1.080 76 V CB 0.291 32.051 31.823 -0.105 0.000 0.713 76 V HN 0.274 nan 8.190 nan 0.000 0.465 77 S N 0.675 116.123 115.700 -0.419 0.000 2.406 77 S HA 0.102 4.571 4.470 -0.001 0.000 0.228 77 S C 1.841 176.256 174.600 -0.309 0.000 1.020 77 S CA 1.810 59.719 58.200 -0.486 0.000 0.965 77 S CB -0.373 62.213 63.200 -1.022 0.000 0.798 77 S HN 0.621 nan 8.310 nan 0.000 0.488 78 I N 1.196 121.611 120.570 -0.258 0.000 2.252 78 I HA -0.147 4.022 4.170 -0.001 0.000 0.245 78 I C 2.699 178.750 176.117 -0.110 0.000 1.102 78 I CA 1.197 62.407 61.300 -0.150 0.000 1.385 78 I CB -0.138 37.799 38.000 -0.105 0.000 1.064 78 I HN 0.219 nan 8.210 nan 0.000 0.414 79 E N 0.715 120.848 120.200 -0.111 0.000 2.107 79 E HA -0.177 4.173 4.350 -0.001 0.000 0.191 79 E C 2.113 178.667 176.600 -0.077 0.000 0.982 79 E CA 1.999 58.348 56.400 -0.085 0.000 0.809 79 E CB -0.222 29.431 29.700 -0.079 0.000 0.756 79 E HN 0.528 nan 8.360 nan 0.000 0.459 80 T N -1.921 112.579 114.554 -0.090 0.000 2.857 80 T HA -0.076 4.274 4.350 -0.001 0.000 0.266 80 T C 1.833 176.499 174.700 -0.057 0.000 1.048 80 T CA 1.200 63.260 62.100 -0.068 0.000 1.139 80 T CB -0.290 68.536 68.868 -0.071 0.000 0.874 80 T HN 0.012 nan 8.240 nan 0.000 0.455 81 E N 1.692 121.848 120.200 -0.072 0.000 2.268 81 E HA -0.054 4.295 4.350 -0.001 0.000 0.195 81 E C 2.155 178.734 176.600 -0.034 0.000 0.995 81 E CA 0.659 57.026 56.400 -0.055 0.000 0.836 81 E CB -0.455 29.205 29.700 -0.067 0.000 0.763 81 E HN 0.686 nan 8.360 nan 0.000 0.491 82 N N -0.355 118.323 118.700 -0.036 0.000 2.171 82 N HA -0.203 4.537 4.740 -0.001 0.000 0.184 82 N C 2.071 177.588 175.510 0.012 0.000 1.021 82 N CA 1.655 54.694 53.050 -0.018 0.000 0.854 82 N CB -0.015 38.447 38.487 -0.042 0.000 0.994 82 N HN 0.147 nan 8.380 nan 0.000 0.426 83 R N 1.614 122.112 120.500 -0.002 0.000 2.148 83 R HA -0.013 4.327 4.340 -0.001 0.000 0.223 83 R C 2.107 178.443 176.300 0.060 0.000 1.088 83 R CA 1.453 57.572 56.100 0.031 0.000 0.985 83 R CB -0.904 29.396 30.300 -0.001 0.000 0.880 83 R HN 0.412 nan 8.270 nan 0.000 0.451 84 K N -0.021 120.390 120.400 0.018 0.000 2.031 84 K HA 0.099 4.418 4.320 -0.001 0.000 0.205 84 K C 2.007 178.597 176.600 -0.016 0.000 1.049 84 K CA 1.278 57.562 56.287 -0.005 0.000 0.939 84 K CB -0.110 32.373 32.500 -0.027 0.000 0.717 84 K HN 0.388 nan 8.250 nan 0.000 0.438 85 I N 0.359 120.927 120.570 -0.003 0.000 2.439 85 I HA -0.216 3.953 4.170 -0.001 0.000 0.251 85 I C 2.111 178.237 176.117 0.015 0.000 1.139 85 I CA 0.778 62.064 61.300 -0.023 0.000 1.438 85 I CB -0.246 37.745 38.000 -0.015 0.000 1.085 85 I HN 0.250 nan 8.210 nan 0.000 0.427 86 Y N 2.196 122.468 120.300 -0.047 0.000 2.274 86 Y HA -0.308 4.242 4.550 -0.001 0.000 0.290 86 Y C 2.429 178.312 175.900 -0.029 0.000 1.145 86 Y CA 2.035 60.116 58.100 -0.031 0.000 1.203 86 Y CB -0.126 38.318 38.460 -0.026 0.000 0.984 86 Y HN 0.147 nan 8.280 nan 0.000 0.533 87 E N 0.367 120.549 120.200 -0.031 0.000 2.051 87 E HA -0.185 4.164 4.350 -0.001 0.000 0.192 87 E C 2.020 178.534 176.600 -0.143 0.000 0.991 87 E CA 1.911 58.257 56.400 -0.091 0.000 0.799 87 E CB -0.594 29.095 29.700 -0.019 0.000 0.748 87 E HN 0.586 nan 8.360 nan 0.000 0.449 88 L N -0.393 120.742 121.223 -0.147 0.000 2.201 88 L HA -0.028 4.311 4.340 -0.001 0.000 0.212 88 L C 2.413 179.230 176.870 -0.087 0.000 1.105 88 L CA 0.965 55.698 54.840 -0.178 0.000 0.775 88 L CB -0.633 41.173 42.059 -0.422 0.000 0.913 88 L HN 0.324 nan 8.230 nan 0.000 0.440 89 G N -0.743 107.969 108.800 -0.146 0.000 2.448 89 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.219 89 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.219 89 G C 1.694 176.510 174.900 -0.139 0.000 1.127 89 G CA 1.033 46.062 45.100 -0.118 0.000 0.766 89 G HN 0.471 nan 8.290 nan 0.000 0.552 90 Q N 0.073 119.735 119.800 -0.229 0.000 2.245 90 Q HA 0.272 4.612 4.340 -0.001 0.000 0.201 90 Q C 1.834 177.797 176.000 -0.063 0.000 0.955 90 Q CA 1.028 56.728 55.803 -0.173 0.000 0.870 90 Q CB -0.497 28.108 28.738 -0.222 0.000 0.945 90 Q HN 0.567 nan 8.270 nan 0.000 0.461 91 S N 0.586 116.281 115.700 -0.008 0.000 2.549 91 S HA 0.097 4.567 4.470 -0.001 0.000 0.283 91 S C 0.032 174.650 174.600 0.030 0.000 1.320 91 S CA -0.114 58.112 58.200 0.043 0.000 1.058 91 S CB 0.530 63.812 63.200 0.137 0.000 0.882 91 S HN 0.479 nan 8.310 nan 0.000 0.498 92 D N 2.851 123.239 120.400 -0.021 0.000 2.264 92 D HA -0.046 4.594 4.640 -0.001 0.000 0.208 92 D C 1.037 177.267 176.300 -0.117 0.000 0.966 92 D CA 0.827 54.795 54.000 -0.054 0.000 0.864 92 D CB -0.143 40.626 40.800 -0.051 0.000 0.933 92 D HN 0.626 nan 8.370 nan 0.000 0.499 93 D N -0.524 119.746 120.400 -0.217 0.000 2.264 93 D HA -0.124 4.515 4.640 -0.001 0.000 0.208 93 D C 0.321 176.271 176.300 -0.584 0.000 0.966 93 D CA 0.817 54.525 54.000 -0.486 0.000 0.864 93 D CB 0.036 40.359 40.800 -0.794 0.000 0.933 93 D HN 0.403 nan 8.370 nan 0.000 0.499 94 Y N 0.274 120.552 120.300 -0.036 0.000 2.634 94 Y HA 0.264 4.813 4.550 -0.001 0.000 0.292 94 Y C 0.083 175.956 175.900 -0.044 0.000 0.996 94 Y CA -0.744 57.334 58.100 -0.037 0.000 1.165 94 Y CB 0.091 38.528 38.460 -0.038 0.000 1.194 94 Y HN -0.396 nan 8.280 nan 0.000 0.585 95 K N 0.338 120.763 120.400 0.043 0.000 2.401 95 K HA 0.351 4.671 4.320 -0.001 0.000 0.278 95 K C 1.153 177.767 176.600 0.023 0.000 1.018 95 K CA 0.781 57.078 56.287 0.017 0.000 0.981 95 K CB 0.483 32.976 32.500 -0.012 0.000 0.933 95 K HN 0.630 nan 8.250 nan 0.000 0.477 96 G N 2.292 111.105 108.800 0.021 0.000 2.143 96 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.249 96 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.249 96 G C 0.022 174.944 174.900 0.037 0.000 0.981 96 G CA 0.022 45.137 45.100 0.025 0.000 0.665 96 G HN 0.617 nan 8.290 nan 0.000 0.528 97 M N 0.791 120.419 119.600 0.047 0.000 2.185 97 M HA 0.547 5.026 4.480 -0.001 0.000 0.357 97 M C 0.652 176.977 176.300 0.042 0.000 1.260 97 M CA 1.055 56.386 55.300 0.051 0.000 1.124 97 M CB 0.648 33.286 32.600 0.063 0.000 1.600 97 M HN 0.703 nan 8.290 nan 0.000 0.467 98 G N 1.846 110.670 108.800 0.040 0.000 2.506 98 G HA2 0.501 4.461 3.960 -0.001 0.000 0.292 98 G HA3 0.501 4.461 3.960 -0.001 0.000 0.292 98 G C -1.837 173.084 174.900 0.035 0.000 1.425 98 G CA -0.437 44.685 45.100 0.038 0.000 0.788 98 G HN 0.679 nan 8.290 nan 0.000 0.490 99 T N -0.945 113.628 114.554 0.031 0.000 2.889 99 T HA 0.678 5.028 4.350 -0.001 0.000 0.315 99 T C 0.351 175.066 174.700 0.026 0.000 1.291 99 T CA 0.466 62.587 62.100 0.034 0.000 1.028 99 T CB 1.381 70.272 68.868 0.039 0.000 1.235 99 T HN 1.470 nan 8.240 nan 0.000 0.491 100 T N 1.539 116.109 114.554 0.026 0.000 2.828 100 T HA 0.702 5.052 4.350 -0.001 0.000 0.290 100 T C -0.193 174.516 174.700 0.014 0.000 1.019 100 T CA -0.509 61.595 62.100 0.007 0.000 1.031 100 T CB 0.781 69.648 68.868 -0.000 0.000 1.001 100 T HN 0.525 nan 8.240 nan 0.000 0.531 101 I N 0.485 121.052 120.570 -0.005 0.000 2.686 101 I HA 0.629 4.798 4.170 -0.001 0.000 0.295 101 I C -1.464 174.672 176.117 0.032 0.000 1.114 101 I CA -0.612 60.702 61.300 0.023 0.000 1.038 101 I CB 2.422 40.435 38.000 0.022 0.000 1.238 101 I HN 0.816 nan 8.210 nan 0.000 0.420 102 E N 5.032 125.273 120.200 0.069 0.000 2.316 102 E HA 0.779 5.128 4.350 -0.001 0.000 0.254 102 E C -1.612 175.049 176.600 0.101 0.000 0.902 102 E CA -0.443 56.018 56.400 0.102 0.000 0.801 102 E CB 1.737 31.490 29.700 0.088 0.000 1.270 102 E HN 0.620 nan 8.360 nan 0.000 0.414 103 A N 3.165 126.058 122.820 0.122 0.000 2.319 103 A HA 0.692 5.012 4.320 -0.001 0.000 0.310 103 A C -1.111 176.541 177.584 0.113 0.000 1.152 103 A CA -0.642 51.453 52.037 0.098 0.000 0.783 103 A CB 1.050 20.106 19.000 0.094 0.000 1.184 103 A HN 0.337 nan 8.150 nan 0.000 0.474 104 V N 2.260 122.212 119.914 0.063 0.000 2.443 104 V HA 0.656 4.776 4.120 -0.001 0.000 0.293 104 V C 0.444 176.538 176.094 -0.000 0.000 1.021 104 V CA -0.392 61.959 62.300 0.086 0.000 0.848 104 V CB 1.263 33.134 31.823 0.080 0.000 0.998 104 V HN 1.174 nan 8.190 nan 0.000 0.424 105 A N 6.081 128.907 122.820 0.009 0.000 2.303 105 A HA 0.903 5.222 4.320 -0.001 0.000 0.317 105 A C -0.533 177.103 177.584 0.087 0.000 1.149 105 A CA -0.497 51.536 52.037 -0.007 0.000 0.822 105 A CB 0.599 19.612 19.000 0.022 0.000 1.131 105 A HN 0.793 nan 8.150 nan 0.000 0.493 106 I N 2.348 122.982 120.570 0.106 0.000 2.382 106 I HA 0.431 4.601 4.170 -0.001 0.000 0.286 106 I C -0.620 175.567 176.117 0.118 0.000 1.002 106 I CA -0.688 60.673 61.300 0.102 0.000 1.135 106 I CB 1.673 39.719 38.000 0.075 0.000 1.288 106 I HN 0.365 nan 8.210 nan 0.000 0.448 107 V N 6.913 126.889 119.914 0.104 0.000 2.482 107 V HA 0.882 5.001 4.120 -0.001 0.000 0.295 107 V C 0.436 176.565 176.094 0.059 0.000 1.026 107 V CA 0.730 63.083 62.300 0.090 0.000 0.856 107 V CB 0.736 32.623 31.823 0.105 0.000 1.001 107 V HN 1.052 nan 8.190 nan 0.000 0.424 108 G N 6.318 115.144 108.800 0.043 0.000 2.531 108 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.274 108 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.274 108 G C 0.101 175.012 174.900 0.018 0.000 1.159 108 G CA 0.561 45.676 45.100 0.025 0.000 0.969 108 G HN 0.858 nan 8.290 nan 0.000 0.554 109 D N 2.219 122.625 120.400 0.010 0.000 2.427 109 D HA 0.260 4.900 4.640 -0.001 0.000 0.224 109 D C 0.348 176.661 176.300 0.021 0.000 1.157 109 D CA 0.048 54.050 54.000 0.004 0.000 0.828 109 D CB -0.050 40.743 40.800 -0.012 0.000 0.974 109 D HN 0.271 nan 8.370 nan 0.000 0.498 110 N N 0.774 119.497 118.700 0.038 0.000 2.284 110 N HA 0.383 5.122 4.740 -0.001 0.000 0.300 110 N C -0.121 175.442 175.510 0.089 0.000 1.047 110 N CA -0.550 52.536 53.050 0.060 0.000 0.821 110 N CB 2.393 40.907 38.487 0.045 0.000 1.337 110 N HN 0.035 nan 8.380 nan 0.000 0.482 111 I N -0.984 119.664 120.570 0.130 0.000 2.566 111 I HA 0.621 4.791 4.170 -0.001 0.000 0.303 111 I C -0.077 176.148 176.117 0.181 0.000 0.983 111 I CA -0.896 60.502 61.300 0.163 0.000 1.235 111 I CB 1.664 39.781 38.000 0.195 0.000 1.386 111 I HN 0.388 nan 8.210 nan 0.000 0.494 112 I N 5.376 126.044 120.570 0.163 0.000 2.498 112 I HA 0.615 4.785 4.170 -0.001 0.000 0.290 112 I C -1.459 174.751 176.117 0.155 0.000 1.032 112 I CA -0.764 60.589 61.300 0.090 0.000 1.073 112 I CB 1.625 39.653 38.000 0.046 0.000 1.251 112 I HN 0.750 nan 8.210 nan 0.000 0.426 113 F N 5.791 125.777 119.950 0.060 0.000 2.576 113 F HA 0.934 5.461 4.527 -0.001 0.000 0.313 113 F C -0.926 174.919 175.800 0.075 0.000 1.078 113 F CA -0.934 57.101 58.000 0.058 0.000 0.921 113 F CB 1.292 40.319 39.000 0.044 0.000 1.232 113 F HN 0.449 nan 8.300 nan 0.000 0.459 114 A N 1.700 124.679 122.820 0.265 0.000 2.331 114 A HA 0.642 4.962 4.320 -0.001 0.000 0.320 114 A C -1.896 175.866 177.584 0.297 0.000 1.138 114 A CA -0.627 51.531 52.037 0.203 0.000 0.790 114 A CB 0.521 19.589 19.000 0.113 0.000 1.206 114 A HN 1.047 nan 8.150 nan 0.000 0.470 115 H N 1.052 120.234 119.070 0.186 0.000 2.547 115 H HA 0.685 5.240 4.556 -0.001 0.000 0.342 115 H C -1.725 173.666 175.328 0.105 0.000 1.048 115 H CA -0.525 55.599 56.048 0.125 0.000 1.204 115 H CB 1.542 31.379 29.762 0.125 0.000 1.493 115 H HN 0.393 nan 8.280 nan 0.000 0.511 116 V N 6.002 125.657 119.914 -0.431 0.000 2.569 116 V HA 0.681 4.801 4.120 -0.001 0.000 0.301 116 V C 0.642 176.513 176.094 -0.371 0.000 1.044 116 V CA 0.257 62.390 62.300 -0.278 0.000 0.874 116 V CB 0.880 32.678 31.823 -0.042 0.000 1.002 116 V HN 1.276 nan 8.190 nan 0.000 0.424 117 G N 4.940 113.571 108.800 -0.282 0.000 2.464 117 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.216 117 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.216 117 G C -0.050 174.782 174.900 -0.113 0.000 1.186 117 G CA 0.311 45.346 45.100 -0.108 0.000 1.010 117 G HN 0.949 nan 8.290 nan 0.000 0.585 118 D N 0.149 120.545 120.400 -0.007 0.000 2.469 118 D HA 0.348 4.988 4.640 -0.001 0.000 0.215 118 D C 0.963 177.305 176.300 0.070 0.000 1.154 118 D CA 0.815 54.847 54.000 0.054 0.000 0.832 118 D CB 0.017 40.845 40.800 0.047 0.000 1.008 118 D HN 0.493 nan 8.370 nan 0.000 0.506 119 S N 0.155 115.898 115.700 0.071 0.000 2.608 119 S HA 0.480 4.950 4.470 -0.001 0.000 0.261 119 S C 0.353 175.024 174.600 0.119 0.000 1.314 119 S CA -0.445 57.802 58.200 0.078 0.000 0.992 119 S CB 1.282 64.520 63.200 0.063 0.000 0.935 119 S HN 0.161 nan 8.310 nan 0.000 0.564 120 R N 0.063 120.597 120.500 0.057 0.000 2.771 120 R HA 0.605 4.945 4.340 -0.001 0.000 0.274 120 R C -1.198 175.077 176.300 -0.042 0.000 0.987 120 R CA -0.579 55.523 56.100 0.002 0.000 0.908 120 R CB 1.502 31.816 30.300 0.023 0.000 1.213 120 R HN 0.508 nan 8.270 nan 0.000 0.468 121 I N 0.810 121.289 120.570 -0.152 0.000 2.465 121 I HA 0.598 4.768 4.170 -0.001 0.000 0.291 121 I C 0.164 176.130 176.117 -0.250 0.000 1.014 121 I CA -0.694 60.462 61.300 -0.239 0.000 1.093 121 I CB 2.301 39.999 38.000 -0.503 0.000 1.267 121 I HN 0.730 nan 8.210 nan 0.000 0.431 122 G N 6.241 114.910 108.800 -0.218 0.000 2.690 122 G HA2 0.737 4.697 3.960 -0.001 0.000 0.291 122 G HA3 0.737 4.697 3.960 -0.001 0.000 0.291 122 G C -1.426 173.244 174.900 -0.383 0.000 1.403 122 G CA -0.421 44.402 45.100 -0.462 0.000 0.864 122 G HN 0.342 nan 8.290 nan 0.000 0.480 123 I N 0.924 121.198 120.570 -0.494 0.000 2.498 123 I HA 0.334 4.504 4.170 -0.001 0.000 0.290 123 I C -0.541 175.520 176.117 -0.093 0.000 1.032 123 I CA -0.807 60.358 61.300 -0.225 0.000 1.073 123 I CB 1.972 39.819 38.000 -0.255 0.000 1.251 123 I HN 0.110 nan 8.210 nan 0.000 0.426 124 V N 7.074 127.050 119.914 0.103 0.000 2.350 124 V HA 0.481 4.601 4.120 -0.001 0.000 0.276 124 V C 0.129 176.351 176.094 0.213 0.000 1.028 124 V CA -0.576 61.852 62.300 0.213 0.000 0.860 124 V CB 1.517 33.524 31.823 0.307 0.000 0.990 124 V HN 0.683 nan 8.190 nan 0.000 0.453 125 R N 3.971 124.588 120.500 0.194 0.000 2.628 125 R HA 0.522 4.862 4.340 -0.001 0.000 0.288 125 R C -0.174 176.220 176.300 0.157 0.000 0.980 125 R CA -0.310 55.875 56.100 0.142 0.000 0.891 125 R CB 1.307 31.655 30.300 0.081 0.000 1.188 125 R HN 0.791 nan 8.270 nan 0.000 0.450 126 Q N 0.549 120.423 119.800 0.124 0.000 1.675 126 Q HA -0.223 4.117 4.340 -0.001 0.000 0.365 126 Q C 0.171 176.252 176.000 0.135 0.000 0.856 126 Q CA 1.869 57.740 55.803 0.114 0.000 0.832 126 Q CB -1.584 27.212 28.738 0.098 0.000 3.604 126 Q HN 0.905 nan 8.270 nan 0.000 0.678 127 G N 1.401 110.265 108.800 0.108 0.000 4.637 127 G HA2 0.451 4.410 3.960 -0.001 0.000 0.308 127 G HA3 0.451 4.410 3.960 -0.001 0.000 0.308 127 G C -0.552 174.398 174.900 0.084 0.000 1.377 127 G CA 0.156 45.313 45.100 0.095 0.000 1.176 127 G HN 0.217 nan 8.290 nan 0.000 0.601 128 E N 0.180 120.447 120.200 0.113 0.000 2.304 128 E HA 0.275 4.625 4.350 -0.001 0.000 0.277 128 E C -1.795 174.860 176.600 0.092 0.000 0.898 128 E CA -0.897 55.548 56.400 0.075 0.000 0.764 128 E CB 2.338 32.070 29.700 0.053 0.000 1.216 128 E HN 0.200 nan 8.360 nan 0.000 0.419 129 Y N 4.260 124.495 120.300 -0.109 0.000 2.327 129 Y HA 0.251 4.801 4.550 -0.000 0.000 0.336 129 Y C -0.772 174.971 175.900 -0.262 0.000 1.035 129 Y CA -0.154 57.888 58.100 -0.098 0.000 1.165 129 Y CB 0.619 39.030 38.460 -0.081 0.000 1.181 129 Y HN 0.455 nan 8.280 nan 0.000 0.494 130 H N 7.646 126.419 119.070 -0.496 0.000 2.539 130 H HA 0.230 4.786 4.556 -0.000 0.000 0.332 130 H C -1.200 173.747 175.328 -0.634 0.000 1.031 130 H CA -0.884 54.928 56.048 -0.393 0.000 1.206 130 H CB 1.980 31.606 29.762 -0.227 0.000 1.446 130 H HN 0.642 nan 8.280 nan 0.000 0.496 131 L N 4.478 125.531 121.223 -0.284 0.000 2.281 131 L HA 0.143 4.482 4.340 -0.001 0.000 0.285 131 L C 0.134 176.907 176.870 -0.161 0.000 1.074 131 L CA 0.092 54.804 54.840 -0.212 0.000 0.817 131 L CB 0.306 42.390 42.059 0.041 0.000 1.168 131 L HN 0.632 nan 8.230 nan 0.000 0.434 132 L N 3.743 124.821 121.223 -0.242 0.000 2.585 132 L HA 0.191 4.531 4.340 -0.001 0.000 0.226 132 L C 0.430 177.209 176.870 -0.151 0.000 1.113 132 L CA 0.316 55.032 54.840 -0.206 0.000 0.876 132 L CB -0.382 41.441 42.059 -0.393 0.000 1.072 132 L HN 0.810 nan 8.230 nan 0.000 0.468 133 T N -4.383 110.037 114.554 -0.223 0.000 2.916 133 T HA 0.463 4.812 4.350 -0.001 0.000 0.292 133 T C -0.396 174.159 174.700 -0.240 0.000 1.064 133 T CA -0.635 61.269 62.100 -0.327 0.000 1.011 133 T CB 2.597 71.057 68.868 -0.680 0.000 1.152 133 T HN -0.143 nan 8.240 nan 0.000 0.510 134 S N 0.343 115.896 115.700 -0.245 0.000 2.473 134 S HA 0.413 4.883 4.470 -0.001 0.000 0.307 134 S C -0.898 173.690 174.600 -0.020 0.000 1.094 134 S CA -0.666 57.494 58.200 -0.068 0.000 1.070 134 S CB 0.322 63.548 63.200 0.043 0.000 1.019 134 S HN 0.686 nan 8.310 nan 0.000 0.480 135 D N 2.997 123.419 120.400 0.036 0.000 2.531 135 D HA 0.018 4.658 4.640 -0.001 0.000 0.239 135 D C 0.125 176.534 176.300 0.182 0.000 1.144 135 D CA 0.803 54.862 54.000 0.099 0.000 0.869 135 D CB 0.102 40.944 40.800 0.069 0.000 1.160 135 D HN 0.591 nan 8.370 nan 0.000 0.484 136 H N 0.999 120.173 119.070 0.173 0.000 2.998 136 H HA 0.252 4.808 4.556 -0.001 0.000 0.241 136 H C 0.244 175.595 175.328 0.039 0.000 1.852 136 H CA -0.577 55.520 56.048 0.080 0.000 1.419 136 H CB -0.006 29.769 29.762 0.021 0.000 1.793 136 H HN 0.181 nan 8.280 nan 0.000 0.553 137 S N 0.589 116.375 115.700 0.144 0.000 2.599 137 S HA 0.165 4.635 4.470 -0.001 0.000 0.294 137 S C 0.696 175.317 174.600 0.036 0.000 1.094 137 S CA -0.957 57.286 58.200 0.073 0.000 0.931 137 S CB 1.921 65.152 63.200 0.051 0.000 1.093 137 S HN 0.249 nan 8.310 nan 0.000 0.488 138 L N 2.379 123.606 121.223 0.006 0.000 1.989 138 L HA -0.073 4.266 4.340 -0.001 0.000 0.211 138 L C 2.723 179.552 176.870 -0.069 0.000 1.071 138 L CA 2.588 57.410 54.840 -0.029 0.000 0.749 138 L CB -0.929 41.107 42.059 -0.038 0.000 0.890 138 L HN 0.896 nan 8.230 nan 0.000 0.431 139 V N -2.625 117.231 119.914 -0.097 0.000 2.515 139 V HA -0.174 3.946 4.120 -0.001 0.000 0.250 139 V C 2.292 178.352 176.094 -0.057 0.000 1.058 139 V CA 1.875 64.094 62.300 -0.133 0.000 1.064 139 V CB -1.113 30.619 31.823 -0.153 0.000 0.675 139 V HN 0.538 nan 8.190 nan 0.000 0.461 140 N N 1.180 119.871 118.700 -0.015 0.000 2.142 140 N HA -0.173 4.566 4.740 -0.001 0.000 0.186 140 N C 1.849 177.368 175.510 0.016 0.000 1.023 140 N CA 2.052 55.109 53.050 0.012 0.000 0.852 140 N CB -0.366 38.145 38.487 0.040 0.000 0.998 140 N HN 0.676 nan 8.380 nan 0.000 0.424 141 E N -0.157 120.053 120.200 0.018 0.000 2.097 141 E HA -0.154 4.195 4.350 -0.001 0.000 0.196 141 E C 1.900 178.498 176.600 -0.003 0.000 1.000 141 E CA 0.986 57.395 56.400 0.014 0.000 0.804 141 E CB -0.131 29.576 29.700 0.011 0.000 0.740 141 E HN 0.389 nan 8.360 nan 0.000 0.454 142 L N 0.041 121.249 121.223 -0.025 0.000 2.141 142 L HA -0.157 4.182 4.340 -0.001 0.000 0.209 142 L C 2.335 179.196 176.870 -0.014 0.000 1.094 142 L CA 0.530 55.352 54.840 -0.031 0.000 0.763 142 L CB -0.230 41.786 42.059 -0.071 0.000 0.908 142 L HN 0.097 nan 8.230 nan 0.000 0.437 143 V N -0.029 119.878 119.914 -0.011 0.000 2.358 143 V HA -0.249 3.871 4.120 -0.001 0.000 0.246 143 V C 2.265 178.365 176.094 0.009 0.000 1.047 143 V CA 1.629 63.930 62.300 0.002 0.000 1.035 143 V CB -0.423 31.403 31.823 0.004 0.000 0.658 143 V HN 0.422 nan 8.190 nan 0.000 0.452 144 K N 0.310 120.717 120.400 0.013 0.000 2.442 144 K HA 0.041 4.361 4.320 -0.001 0.000 0.198 144 K C 1.800 178.409 176.600 0.014 0.000 1.042 144 K CA 1.035 57.333 56.287 0.018 0.000 0.958 144 K CB -0.151 32.365 32.500 0.026 0.000 0.766 144 K HN 0.477 nan 8.250 nan 0.000 0.474 145 A N 0.375 123.201 122.820 0.010 0.000 2.308 145 A HA 0.246 4.566 4.320 -0.001 0.000 0.217 145 A C 1.359 178.949 177.584 0.009 0.000 1.216 145 A CA 0.561 52.603 52.037 0.008 0.000 0.864 145 A CB -0.061 18.942 19.000 0.005 0.000 0.902 145 A HN 0.332 nan 8.150 nan 0.000 0.499 146 G N -0.627 108.179 108.800 0.010 0.000 2.153 146 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.252 146 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.252 146 G C 0.795 175.702 174.900 0.012 0.000 0.994 146 G CA 0.969 46.076 45.100 0.011 0.000 0.698 146 G HN 0.610 nan 8.290 nan 0.000 0.521 147 Q N -0.643 119.163 119.800 0.011 0.000 2.250 147 Q HA 0.466 4.806 4.340 -0.001 0.000 0.200 147 Q C 1.037 177.050 176.000 0.020 0.000 0.941 147 Q CA 0.897 56.709 55.803 0.014 0.000 0.872 147 Q CB 0.134 28.878 28.738 0.010 0.000 0.965 147 Q HN 0.632 nan 8.270 nan 0.000 0.480 148 L N 0.558 121.790 121.223 0.015 0.000 2.388 148 L HA 0.493 4.833 4.340 -0.001 0.000 0.264 148 L C -0.090 176.791 176.870 0.019 0.000 0.998 148 L CA -0.861 53.992 54.840 0.023 0.000 0.817 148 L CB 2.162 44.229 42.059 0.013 0.000 1.338 148 L HN 0.072 nan 8.230 nan 0.000 0.414 149 T N -3.072 111.496 114.554 0.024 0.000 2.824 149 T HA 0.209 4.559 4.350 -0.001 0.000 0.277 149 T C 0.816 175.528 174.700 0.020 0.000 0.975 149 T CA -0.599 61.513 62.100 0.019 0.000 0.966 149 T CB 1.337 70.216 68.868 0.019 0.000 1.054 149 T HN 0.546 nan 8.240 nan 0.000 0.533 150 E N 0.120 120.330 120.200 0.016 0.000 2.106 150 E HA -0.130 4.219 4.350 -0.001 0.000 0.192 150 E C 1.938 178.549 176.600 0.019 0.000 0.984 150 E CA 1.157 57.566 56.400 0.015 0.000 0.806 150 E CB -0.203 29.503 29.700 0.010 0.000 0.750 150 E HN 0.914 nan 8.360 nan 0.000 0.458 151 E N 1.051 121.262 120.200 0.019 0.000 2.077 151 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 151 E C 1.677 178.296 176.600 0.032 0.000 0.989 151 E CA 1.154 57.566 56.400 0.020 0.000 0.800 151 E CB 0.120 29.829 29.700 0.016 0.000 0.746 151 E HN 0.270 nan 8.360 nan 0.000 0.452 152 E N -0.211 120.014 120.200 0.041 0.000 2.152 152 E HA -0.106 4.243 4.350 -0.001 0.000 0.192 152 E C 1.899 178.560 176.600 0.101 0.000 0.983 152 E CA 0.696 57.136 56.400 0.065 0.000 0.818 152 E CB 0.003 29.744 29.700 0.069 0.000 0.758 152 E HN 0.324 nan 8.360 nan 0.000 0.467 153 A N 1.180 124.041 122.820 0.068 0.000 2.014 153 A HA 0.084 4.404 4.320 -0.001 0.000 0.218 153 A C 2.233 179.855 177.584 0.063 0.000 1.163 153 A CA 1.146 53.215 52.037 0.053 0.000 0.652 153 A CB -0.181 18.823 19.000 0.006 0.000 0.808 153 A HN 0.244 nan 8.150 nan 0.000 0.449 154 A N -0.110 122.740 122.820 0.050 0.000 2.238 154 A HA 0.225 4.544 4.320 -0.001 0.000 0.208 154 A C 1.703 179.316 177.584 0.048 0.000 1.177 154 A CA 1.340 53.401 52.037 0.040 0.000 0.804 154 A CB -0.350 18.663 19.000 0.023 0.000 0.823 154 A HN 0.880 nan 8.150 nan 0.000 0.482 155 S N -2.046 113.693 115.700 0.065 0.000 2.819 155 S HA 0.216 4.685 4.470 -0.001 0.000 0.249 155 S C 0.057 174.695 174.600 0.063 0.000 1.030 155 S CA -0.437 57.793 58.200 0.049 0.000 1.052 155 S CB -0.736 62.480 63.200 0.026 0.000 1.017 155 S HN 0.580 nan 8.310 nan 0.000 0.576 156 H N 3.079 122.153 119.070 0.007 0.000 2.732 156 H HA 0.303 4.859 4.556 -0.001 0.000 0.351 156 H C -1.725 173.608 175.328 0.008 0.000 1.090 156 H CA -0.931 55.122 56.048 0.008 0.000 1.431 156 H CB 0.948 30.716 29.762 0.010 0.000 1.447 156 H HN -0.057 nan 8.280 nan 0.000 0.582 157 P HA -0.168 nan 4.420 nan 0.000 0.218 157 P C 0.191 177.574 177.300 0.139 0.000 1.148 157 P CA 1.462 64.569 63.100 0.010 0.000 0.822 157 P CB 0.270 31.924 31.700 -0.077 0.000 0.784 158 Q N -0.200 119.819 119.800 0.365 0.000 2.217 158 Q HA 0.062 4.402 4.340 -0.001 0.000 0.226 158 Q C 1.488 177.564 176.000 0.128 0.000 0.875 158 Q CA -0.101 55.840 55.803 0.231 0.000 0.974 158 Q CB -0.059 28.808 28.738 0.215 0.000 1.079 158 Q HN 0.475 nan 8.270 nan 0.000 0.463 159 K N -0.651 119.828 120.400 0.132 0.000 2.360 159 K HA -0.120 4.199 4.320 -0.001 0.000 0.201 159 K C 0.652 177.276 176.600 0.040 0.000 1.046 159 K CA 1.460 57.787 56.287 0.067 0.000 0.945 159 K CB 0.006 32.554 32.500 0.080 0.000 0.750 159 K HN 0.137 nan 8.250 nan 0.000 0.464 160 N N 0.372 119.099 118.700 0.045 0.000 2.299 160 N HA 0.133 4.872 4.740 -0.001 0.000 0.187 160 N C -0.495 175.036 175.510 0.034 0.000 1.099 160 N CA -0.191 52.881 53.050 0.036 0.000 0.867 160 N CB 0.435 38.943 38.487 0.036 0.000 0.974 160 N HN 0.063 nan 8.380 nan 0.000 0.477 161 I N 3.251 123.841 120.570 0.034 0.000 2.452 161 I HA 0.118 4.288 4.170 -0.001 0.000 0.287 161 I C 0.625 176.761 176.117 0.031 0.000 1.079 161 I CA -0.345 60.974 61.300 0.031 0.000 1.387 161 I CB -0.501 37.517 38.000 0.030 0.000 1.404 161 I HN 0.132 nan 8.210 nan 0.000 0.522 162 I N 3.810 124.401 120.570 0.036 0.000 2.918 162 I HA 0.519 4.689 4.170 -0.001 0.000 0.316 162 I C 0.924 177.065 176.117 0.039 0.000 1.001 162 I CA -0.491 60.838 61.300 0.048 0.000 1.142 162 I CB 1.868 39.899 38.000 0.053 0.000 1.356 162 I HN 0.622 nan 8.210 nan 0.000 0.524 163 T N -1.444 113.138 114.554 0.047 0.000 3.004 163 T HA 0.316 4.665 4.350 -0.001 0.000 0.266 163 T C 0.454 175.142 174.700 -0.020 0.000 0.986 163 T CA -0.149 61.957 62.100 0.010 0.000 0.902 163 T CB 0.193 69.061 68.868 -0.001 0.000 1.118 163 T HN 0.623 nan 8.240 nan 0.000 0.522 164 Q N 1.868 121.673 119.800 0.009 0.000 2.271 164 Q HA 0.616 4.956 4.340 -0.001 0.000 0.268 164 Q C -1.279 174.735 176.000 0.025 0.000 1.021 164 Q CA -0.272 55.522 55.803 -0.015 0.000 0.802 164 Q CB 2.429 31.133 28.738 -0.058 0.000 1.282 164 Q HN 0.544 nan 8.270 nan 0.000 0.431 165 S N 1.087 116.790 115.700 0.006 0.000 2.550 165 S HA 0.611 5.081 4.470 -0.001 0.000 0.270 165 S C -0.293 174.310 174.600 0.004 0.000 1.145 165 S CA -0.816 57.392 58.200 0.012 0.000 0.852 165 S CB 0.956 64.170 63.200 0.024 0.000 1.119 165 S HN 0.515 nan 8.310 nan 0.000 0.465 166 I N 2.209 122.783 120.570 0.006 0.000 2.581 166 I HA 0.434 4.603 4.170 -0.001 0.000 0.285 166 I C 1.327 177.460 176.117 0.026 0.000 1.129 166 I CA 1.071 62.374 61.300 0.005 0.000 1.397 166 I CB 0.159 38.159 38.000 -0.000 0.000 1.399 166 I HN 1.238 nan 8.210 nan 0.000 0.537 167 G N 4.282 113.110 108.800 0.046 0.000 2.173 167 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.142 167 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.142 167 G C -0.055 174.961 174.900 0.192 0.000 1.019 167 G CA -0.632 44.536 45.100 0.113 0.000 0.699 167 G HN 0.563 nan 8.290 nan 0.000 0.495 168 Q N -0.730 119.108 119.800 0.064 0.000 2.199 168 Q HA 0.737 5.076 4.340 -0.001 0.000 0.232 168 Q C 1.636 177.425 176.000 -0.351 0.000 0.969 168 Q CA 0.018 55.806 55.803 -0.025 0.000 0.925 168 Q CB 1.388 30.085 28.738 -0.068 0.000 1.198 168 Q HN 0.404 nan 8.270 nan 0.000 0.494 169 A N 1.910 124.476 122.820 -0.423 0.000 1.843 169 A HA -0.052 4.268 4.320 -0.001 0.000 0.213 169 A C 0.438 177.762 177.584 -0.433 0.000 1.202 169 A CA 0.912 52.522 52.037 -0.711 0.000 0.607 169 A CB -0.472 18.345 19.000 -0.305 0.000 0.847 169 A HN 0.809 nan 8.150 nan 0.000 0.445 170 N N 0.564 119.122 118.700 -0.236 0.000 2.467 170 N HA 0.369 5.109 4.740 -0.001 0.000 0.262 170 N C -2.787 172.634 175.510 -0.149 0.000 1.234 170 N CA -1.252 51.701 53.050 -0.162 0.000 0.952 170 N CB 0.276 38.698 38.487 -0.108 0.000 1.158 170 N HN 0.131 nan 8.380 nan 0.000 0.463 171 P HA -0.022 nan 4.420 nan 0.000 0.266 171 P C -0.622 176.626 177.300 -0.086 0.000 1.195 171 P CA -0.024 63.018 63.100 -0.097 0.000 0.768 171 P CB 0.524 32.177 31.700 -0.078 0.000 0.838 172 V N 3.856 123.723 119.914 -0.078 0.000 2.637 172 V HA -0.005 4.115 4.120 -0.001 0.000 0.296 172 V C 0.796 176.851 176.094 -0.065 0.000 1.046 172 V CA 0.526 62.784 62.300 -0.070 0.000 1.066 172 V CB 0.123 31.913 31.823 -0.055 0.000 0.968 172 V HN 0.529 nan 8.190 nan 0.000 0.483 173 E N 6.277 126.429 120.200 -0.080 0.000 2.267 173 E HA 0.328 4.678 4.350 -0.001 0.000 0.241 173 E C -2.481 174.095 176.600 -0.040 0.000 0.950 173 E CA -1.526 54.833 56.400 -0.069 0.000 0.776 173 E CB 1.016 30.658 29.700 -0.096 0.000 1.207 173 E HN 0.549 nan 8.360 nan 0.000 0.436 174 P HA 0.174 nan 4.420 nan 0.000 0.276 174 P C -0.729 176.677 177.300 0.177 0.000 1.261 174 P CA -0.529 62.649 63.100 0.131 0.000 0.800 174 P CB 0.838 32.585 31.700 0.079 0.000 1.066 175 D N 0.351 120.931 120.400 0.299 0.000 2.193 175 D HA 0.457 5.097 4.640 -0.001 0.000 0.244 175 D C -0.209 176.173 176.300 0.136 0.000 1.064 175 D CA -0.055 54.092 54.000 0.245 0.000 0.845 175 D CB 0.764 41.780 40.800 0.360 0.000 1.148 175 D HN 0.164 nan 8.370 nan 0.000 0.464 176 L N 1.112 122.328 121.223 -0.013 0.000 2.330 176 L HA 0.820 5.160 4.340 -0.001 0.000 0.271 176 L C 0.769 177.385 176.870 -0.424 0.000 1.013 176 L CA -0.475 54.241 54.840 -0.207 0.000 0.816 176 L CB 2.142 44.121 42.059 -0.132 0.000 1.287 176 L HN 0.455 nan 8.230 nan 0.000 0.435 177 G N 0.874 109.112 108.800 -0.938 0.000 2.682 177 G HA2 0.690 4.649 3.960 -0.001 0.000 0.290 177 G HA3 0.690 4.649 3.960 -0.001 0.000 0.290 177 G C -2.034 172.471 174.900 -0.658 0.000 1.425 177 G CA -0.428 44.145 45.100 -0.879 0.000 0.807 177 G HN 0.328 nan 8.290 nan 0.000 0.482 178 V N 0.398 120.189 119.914 -0.206 0.000 2.789 178 V HA 0.672 4.791 4.120 -0.001 0.000 0.311 178 V C -0.868 175.332 176.094 0.178 0.000 1.073 178 V CA -0.757 61.540 62.300 -0.005 0.000 0.921 178 V CB 2.037 33.844 31.823 -0.027 0.000 1.009 178 V HN 0.931 nan 8.190 nan 0.000 0.426 179 H N 2.425 121.570 119.070 0.125 0.000 2.980 179 H HA 0.569 5.125 4.556 -0.000 0.000 0.367 179 H C -1.734 173.621 175.328 0.045 0.000 1.206 179 H CA -0.718 55.388 56.048 0.096 0.000 1.126 179 H CB 2.457 32.297 29.762 0.130 0.000 1.838 179 H HN 0.551 nan 8.280 nan 0.000 0.552 180 L N 3.705 124.842 121.223 -0.145 0.000 2.265 180 L HA 0.238 4.577 4.340 -0.001 0.000 0.288 180 L C -1.219 175.708 176.870 0.095 0.000 1.058 180 L CA -0.446 54.374 54.840 -0.033 0.000 0.809 180 L CB 0.282 42.264 42.059 -0.129 0.000 1.179 180 L HN 0.342 nan 8.230 nan 0.000 0.429 181 L N 5.388 126.646 121.223 0.059 0.000 2.276 181 L HA 0.442 4.781 4.340 -0.001 0.000 0.286 181 L C 0.359 177.216 176.870 -0.022 0.000 1.061 181 L CA 0.128 54.983 54.840 0.025 0.000 0.807 181 L CB 0.883 42.942 42.059 0.001 0.000 1.177 181 L HN 0.685 nan 8.230 nan 0.000 0.429 182 E N 2.133 122.310 120.200 -0.037 0.000 2.239 182 E HA 0.320 4.670 4.350 -0.001 0.000 0.261 182 E C -0.603 175.929 176.600 -0.112 0.000 1.016 182 E CA -0.909 55.455 56.400 -0.061 0.000 0.882 182 E CB 1.218 30.892 29.700 -0.043 0.000 1.190 182 E HN 0.446 nan 8.360 nan 0.000 0.415 183 E N 0.032 120.162 120.200 -0.116 0.000 2.415 183 E HA 0.134 4.484 4.350 -0.001 0.000 0.263 183 E C 0.512 177.002 176.600 -0.183 0.000 0.995 183 E CA 0.656 56.954 56.400 -0.170 0.000 0.915 183 E CB 0.334 29.966 29.700 -0.114 0.000 0.951 183 E HN 0.817 nan 8.360 nan 0.000 0.449 184 G N 3.163 111.766 108.800 -0.328 0.000 2.157 184 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.248 184 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.248 184 G C -0.195 174.562 174.900 -0.239 0.000 0.979 184 G CA -0.109 44.856 45.100 -0.224 0.000 0.650 184 G HN 0.551 nan 8.290 nan 0.000 0.529 185 D N -0.262 119.971 120.400 -0.279 0.000 2.341 185 D HA 0.527 5.167 4.640 -0.001 0.000 0.245 185 D C -0.003 176.150 176.300 -0.245 0.000 1.106 185 D CA 0.302 54.202 54.000 -0.166 0.000 0.905 185 D CB 0.434 41.176 40.800 -0.096 0.000 1.202 185 D HN 0.237 nan 8.370 nan 0.000 0.426 186 Y N 0.836 121.200 120.300 0.107 0.000 2.328 186 Y HA 0.322 4.872 4.550 -0.000 0.000 0.337 186 Y C 0.075 176.001 175.900 0.043 0.000 0.966 186 Y CA -1.099 57.074 58.100 0.121 0.000 1.136 186 Y CB 1.315 39.854 38.460 0.131 0.000 1.170 186 Y HN 0.152 nan 8.280 nan 0.000 0.470 187 L N 5.128 126.444 121.223 0.155 0.000 2.265 187 L HA 0.574 4.914 4.340 -0.001 0.000 0.288 187 L C -0.981 175.935 176.870 0.078 0.000 1.058 187 L CA -0.385 54.490 54.840 0.058 0.000 0.809 187 L CB 0.584 42.651 42.059 0.014 0.000 1.179 187 L HN 0.430 nan 8.230 nan 0.000 0.429 188 V N 6.365 126.312 119.914 0.056 0.000 2.311 188 V HA 0.358 4.478 4.120 -0.001 0.000 0.275 188 V C -0.143 175.970 176.094 0.031 0.000 1.022 188 V CA -0.667 61.681 62.300 0.079 0.000 0.830 188 V CB 1.155 33.084 31.823 0.177 0.000 1.012 188 V HN 0.501 nan 8.190 nan 0.000 0.452 189 V N 5.927 125.848 119.914 0.011 0.000 2.347 189 V HA 0.509 4.629 4.120 -0.001 0.000 0.280 189 V C -0.088 176.010 176.094 0.008 0.000 1.021 189 V CA -0.440 61.856 62.300 -0.007 0.000 0.847 189 V CB 1.234 33.050 31.823 -0.011 0.000 0.990 189 V HN 1.133 nan 8.190 nan 0.000 0.444 190 N N 2.614 121.321 118.700 0.013 0.000 2.277 190 N HA 0.605 5.345 4.740 -0.001 0.000 0.286 190 N C -0.508 175.013 175.510 0.017 0.000 1.140 190 N CA -0.659 52.398 53.050 0.011 0.000 0.799 190 N CB 1.980 40.470 38.487 0.005 0.000 1.596 190 N HN 0.503 nan 8.380 nan 0.000 0.473 191 S N -0.312 115.397 115.700 0.015 0.000 2.614 191 S HA 0.113 4.582 4.470 -0.001 0.000 0.265 191 S C 0.592 175.200 174.600 0.014 0.000 1.303 191 S CA -0.248 57.964 58.200 0.021 0.000 1.000 191 S CB 0.818 64.032 63.200 0.023 0.000 0.935 191 S HN 0.764 nan 8.310 nan 0.000 0.551 192 D N 0.704 121.115 120.400 0.019 0.000 2.263 192 D HA -0.056 4.584 4.640 -0.001 0.000 0.208 192 D C 1.774 178.076 176.300 0.003 0.000 0.971 192 D CA 1.285 55.292 54.000 0.013 0.000 0.867 192 D CB -1.197 39.614 40.800 0.020 0.000 0.929 192 D HN 0.704 nan 8.370 nan 0.000 0.492 193 G N 0.483 109.287 108.800 0.006 0.000 2.479 193 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.220 193 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.220 193 G C 1.511 176.405 174.900 -0.011 0.000 1.115 193 G CA 0.878 45.978 45.100 0.000 0.000 0.757 193 G HN 0.349 nan 8.290 nan 0.000 0.560 194 L N 1.148 122.361 121.223 -0.017 0.000 2.022 194 L HA 0.067 4.407 4.340 -0.001 0.000 0.204 194 L C 3.040 179.880 176.870 -0.049 0.000 1.076 194 L CA 2.494 57.314 54.840 -0.033 0.000 0.749 194 L CB -0.766 41.270 42.059 -0.037 0.000 0.903 194 L HN 0.226 nan 8.230 nan 0.000 0.439 195 T N -3.257 111.265 114.554 -0.052 0.000 3.118 195 T HA -0.004 4.345 4.350 -0.001 0.000 0.260 195 T C 1.460 176.127 174.700 -0.054 0.000 1.139 195 T CA 0.723 62.778 62.100 -0.075 0.000 1.085 195 T CB -0.605 68.215 68.868 -0.080 0.000 0.934 195 T HN 0.269 nan 8.240 nan 0.000 0.518 196 N N 0.749 119.430 118.700 -0.032 0.000 2.446 196 N HA 0.173 4.913 4.740 -0.001 0.000 0.179 196 N C 1.408 176.902 175.510 -0.026 0.000 1.054 196 N CA 0.633 53.669 53.050 -0.022 0.000 0.905 196 N CB -0.051 38.431 38.487 -0.009 0.000 0.973 196 N HN 0.389 nan 8.380 nan 0.000 0.448 197 M N -0.593 118.988 119.600 -0.031 0.000 2.571 197 M HA 0.241 4.721 4.480 -0.001 0.000 0.259 197 M C -0.204 176.073 176.300 -0.037 0.000 1.205 197 M CA 0.213 55.497 55.300 -0.028 0.000 1.138 197 M CB 0.228 32.816 32.600 -0.021 0.000 1.329 197 M HN -0.111 nan 8.290 nan 0.000 0.503 198 L N 0.529 121.717 121.223 -0.059 0.000 2.346 198 L HA 0.358 4.698 4.340 -0.001 0.000 0.274 198 L C 0.687 177.490 176.870 -0.112 0.000 1.007 198 L CA -0.230 54.561 54.840 -0.081 0.000 0.818 198 L CB 1.939 43.939 42.059 -0.099 0.000 1.284 198 L HN 0.129 nan 8.230 nan 0.000 0.424 199 S N 1.191 116.826 115.700 -0.109 0.000 2.661 199 S HA 0.281 4.750 4.470 -0.001 0.000 0.265 199 S C 0.776 175.250 174.600 -0.210 0.000 1.225 199 S CA -0.448 57.674 58.200 -0.131 0.000 0.986 199 S CB 0.631 63.777 63.200 -0.089 0.000 1.008 199 S HN 0.603 nan 8.310 nan 0.000 0.565 200 N N 0.847 119.404 118.700 -0.237 0.000 2.250 200 N HA 0.059 4.798 4.740 -0.001 0.000 0.181 200 N C 1.985 177.371 175.510 -0.207 0.000 1.017 200 N CA 1.418 54.244 53.050 -0.373 0.000 0.866 200 N CB -1.331 36.987 38.487 -0.282 0.000 0.985 200 N HN 0.765 nan 8.380 nan 0.000 0.429 201 A N 1.451 124.203 122.820 -0.114 0.000 1.883 201 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 201 A C 1.820 179.355 177.584 -0.080 0.000 1.186 201 A CA 1.757 53.752 52.037 -0.069 0.000 0.624 201 A CB -0.607 18.363 19.000 -0.050 0.000 0.822 201 A HN 0.125 nan 8.150 nan 0.000 0.444 202 D N 0.007 120.348 120.400 -0.098 0.000 2.116 202 D HA -0.154 4.486 4.640 -0.001 0.000 0.193 202 D C 1.884 178.117 176.300 -0.111 0.000 0.998 202 D CA 1.408 55.351 54.000 -0.094 0.000 0.836 202 D CB -0.346 40.399 40.800 -0.091 0.000 0.951 202 D HN 0.550 nan 8.370 nan 0.000 0.449 203 I N 0.926 121.404 120.570 -0.154 0.000 2.226 203 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 203 I C 2.491 178.541 176.117 -0.110 0.000 1.100 203 I CA 1.007 62.216 61.300 -0.153 0.000 1.374 203 I CB -0.246 37.611 38.000 -0.239 0.000 1.057 203 I HN -0.071 nan 8.210 nan 0.000 0.413 204 A N 0.536 123.312 122.820 -0.073 0.000 1.873 204 A HA -0.181 4.139 4.320 -0.001 0.000 0.215 204 A C 2.372 179.919 177.584 -0.061 0.000 1.186 204 A CA 2.307 54.324 52.037 -0.032 0.000 0.616 204 A CB -1.105 17.908 19.000 0.021 0.000 0.823 204 A HN 0.370 nan 8.150 nan 0.000 0.442 205 T N -0.206 114.312 114.554 -0.060 0.000 2.759 205 T HA -0.129 4.221 4.350 -0.001 0.000 0.269 205 T C 1.796 176.448 174.700 -0.079 0.000 1.042 205 T CA 1.649 63.715 62.100 -0.057 0.000 1.140 205 T CB -0.364 68.473 68.868 -0.052 0.000 0.864 205 T HN 0.169 nan 8.240 nan 0.000 0.455 206 V N 0.945 120.796 119.914 -0.104 0.000 2.488 206 V HA 0.031 4.150 4.120 -0.001 0.000 0.246 206 V C 2.253 178.241 176.094 -0.178 0.000 1.046 206 V CA 1.203 63.429 62.300 -0.122 0.000 1.053 206 V CB -0.461 31.290 31.823 -0.119 0.000 0.679 206 V HN 0.445 nan 8.190 nan 0.000 0.458 207 L N 0.518 121.589 121.223 -0.252 0.000 2.492 207 L HA -0.017 4.323 4.340 -0.001 0.000 0.223 207 L C 2.332 178.979 176.870 -0.373 0.000 1.132 207 L CA 1.324 55.862 54.840 -0.503 0.000 0.850 207 L CB -0.520 41.041 42.059 -0.830 0.000 0.966 207 L HN 0.521 nan 8.230 nan 0.000 0.454 208 T N -4.201 110.268 114.554 -0.142 0.000 3.129 208 T HA 0.061 4.410 4.350 -0.001 0.000 0.251 208 T C 0.840 175.532 174.700 -0.014 0.000 1.117 208 T CA -0.220 61.874 62.100 -0.011 0.000 1.034 208 T CB -0.022 68.859 68.868 0.020 0.000 0.968 208 T HN 0.226 nan 8.240 nan 0.000 0.526 209 Q N 1.188 120.954 119.800 -0.055 0.000 2.474 209 Q HA 0.177 4.516 4.340 -0.001 0.000 0.256 209 Q C -0.070 175.912 176.000 -0.030 0.000 1.048 209 Q CA 0.085 55.861 55.803 -0.044 0.000 0.922 209 Q CB 0.556 29.256 28.738 -0.064 0.000 1.288 209 Q HN 0.437 nan 8.270 nan 0.000 0.484 210 E N 2.475 122.660 120.200 -0.025 0.000 1.993 210 E HA 0.125 4.475 4.350 -0.001 0.000 0.271 210 E C -1.019 175.561 176.600 -0.033 0.000 1.008 210 E CA -0.086 56.301 56.400 -0.022 0.000 0.814 210 E CB 0.185 29.877 29.700 -0.012 0.000 1.098 210 E HN 0.398 nan 8.360 nan 0.000 0.407 211 K N 0.229 120.603 120.400 -0.044 0.000 2.680 211 K HA 0.285 4.605 4.320 -0.001 0.000 0.295 211 K C -0.373 176.192 176.600 -0.058 0.000 1.052 211 K CA -0.963 55.297 56.287 -0.046 0.000 0.863 211 K CB 0.490 32.962 32.500 -0.046 0.000 1.549 211 K HN 0.220 nan 8.250 nan 0.000 0.391 212 T N -1.118 113.407 114.554 -0.049 0.000 2.748 212 T HA 0.099 4.449 4.350 -0.001 0.000 0.304 212 T C 1.061 175.731 174.700 -0.049 0.000 1.041 212 T CA -0.566 61.504 62.100 -0.049 0.000 1.033 212 T CB 0.511 69.361 68.868 -0.030 0.000 0.995 212 T HN 0.517 nan 8.240 nan 0.000 0.536 213 L N 0.398 121.600 121.223 -0.036 0.000 2.072 213 L HA 0.067 4.407 4.340 -0.001 0.000 0.205 213 L C 2.154 179.018 176.870 -0.011 0.000 1.079 213 L CA 1.722 56.557 54.840 -0.009 0.000 0.752 213 L CB -0.933 41.148 42.059 0.036 0.000 0.906 213 L HN 0.696 nan 8.230 nan 0.000 0.436 214 D N -0.293 120.100 120.400 -0.012 0.000 2.117 214 D HA -0.181 4.459 4.640 -0.001 0.000 0.197 214 D C 1.667 177.951 176.300 -0.027 0.000 0.987 214 D CA 1.409 55.399 54.000 -0.017 0.000 0.829 214 D CB -0.084 40.707 40.800 -0.015 0.000 0.961 214 D HN 0.370 nan 8.370 nan 0.000 0.460 215 D N 0.374 120.755 120.400 -0.031 0.000 2.178 215 D HA -0.072 4.568 4.640 -0.001 0.000 0.202 215 D C 1.912 178.183 176.300 -0.049 0.000 0.974 215 D CA 0.759 54.736 54.000 -0.037 0.000 0.841 215 D CB -0.014 40.764 40.800 -0.037 0.000 0.953 215 D HN 0.167 nan 8.370 nan 0.000 0.478 216 K N 0.073 120.438 120.400 -0.057 0.000 2.097 216 K HA -0.065 4.255 4.320 -0.001 0.000 0.205 216 K C 1.802 178.359 176.600 -0.071 0.000 1.050 216 K CA 0.563 56.802 56.287 -0.080 0.000 0.938 216 K CB 0.059 32.493 32.500 -0.110 0.000 0.718 216 K HN -0.009 nan 8.250 nan 0.000 0.442 217 N N 1.062 119.732 118.700 -0.050 0.000 2.142 217 N HA -0.170 4.570 4.740 -0.001 0.000 0.186 217 N C 1.814 177.299 175.510 -0.041 0.000 1.023 217 N CA 1.229 54.255 53.050 -0.041 0.000 0.852 217 N CB 0.076 38.547 38.487 -0.028 0.000 0.998 217 N HN 0.088 nan 8.380 nan 0.000 0.424 218 Q N 1.021 120.798 119.800 -0.038 0.000 2.124 218 Q HA -0.076 4.264 4.340 -0.001 0.000 0.202 218 Q C 1.065 177.042 176.000 -0.039 0.000 0.977 218 Q CA 1.576 57.358 55.803 -0.035 0.000 0.850 218 Q CB -0.366 28.354 28.738 -0.031 0.000 0.901 218 Q HN 0.236 nan 8.270 nan 0.000 0.429 219 D N -0.437 119.934 120.400 -0.048 0.000 2.144 219 D HA -0.124 4.516 4.640 -0.001 0.000 0.199 219 D C 1.779 178.046 176.300 -0.055 0.000 0.984 219 D CA 0.890 54.857 54.000 -0.055 0.000 0.834 219 D CB -0.103 40.657 40.800 -0.067 0.000 0.955 219 D HN 0.300 nan 8.370 nan 0.000 0.465 220 L N 0.369 121.558 121.223 -0.058 0.000 2.017 220 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 220 L C 2.454 179.301 176.870 -0.039 0.000 1.073 220 L CA 0.944 55.750 54.840 -0.056 0.000 0.745 220 L CB -0.503 41.520 42.059 -0.060 0.000 0.894 220 L HN 0.123 nan 8.230 nan 0.000 0.432 221 I N -3.407 117.143 120.570 -0.032 0.000 2.617 221 I HA -0.114 4.055 4.170 -0.001 0.000 0.256 221 I C 2.219 178.330 176.117 -0.011 0.000 1.167 221 I CA 1.365 62.652 61.300 -0.022 0.000 1.469 221 I CB -0.855 37.132 38.000 -0.022 0.000 1.098 221 I HN -0.037 nan 8.210 nan 0.000 0.436 222 T N 1.630 116.176 114.554 -0.013 0.000 2.708 222 T HA -0.066 4.284 4.350 -0.001 0.000 0.266 222 T C 1.921 176.635 174.700 0.023 0.000 1.037 222 T CA 1.814 63.914 62.100 0.001 0.000 1.146 222 T CB -0.339 68.519 68.868 -0.016 0.000 0.865 222 T HN 0.338 nan 8.240 nan 0.000 0.435 223 L N 0.813 122.037 121.223 0.001 0.000 2.027 223 L HA -0.075 4.264 4.340 -0.001 0.000 0.206 223 L C 2.864 179.761 176.870 0.044 0.000 1.074 223 L CA 1.773 56.624 54.840 0.018 0.000 0.745 223 L CB -1.052 40.991 42.059 -0.026 0.000 0.898 223 L HN 0.279 nan 8.230 nan 0.000 0.433 224 A N 0.355 123.180 122.820 0.009 0.000 1.892 224 A HA -0.285 4.035 4.320 -0.001 0.000 0.218 224 A C 1.918 179.511 177.584 0.014 0.000 1.188 224 A CA 2.143 54.182 52.037 0.003 0.000 0.631 224 A CB -0.738 18.255 19.000 -0.012 0.000 0.822 224 A HN 0.551 nan 8.150 nan 0.000 0.447 225 N N -1.047 117.667 118.700 0.023 0.000 2.120 225 N HA -0.172 4.567 4.740 -0.001 0.000 0.188 225 N C 1.709 177.242 175.510 0.037 0.000 1.024 225 N CA 1.511 54.575 53.050 0.023 0.000 0.852 225 N CB -0.655 37.845 38.487 0.023 0.000 1.003 225 N HN 0.750 nan 8.380 nan 0.000 0.424 226 H N 1.117 120.174 119.070 -0.023 0.000 2.423 226 H HA 0.091 4.647 4.556 -0.001 0.000 0.297 226 H C 1.139 176.455 175.328 -0.021 0.000 1.075 226 H CA 0.833 56.868 56.048 -0.021 0.000 1.342 226 H CB 0.396 30.144 29.762 -0.023 0.000 1.395 226 H HN 0.022 nan 8.280 nan 0.000 0.530 227 R N -0.366 120.148 120.500 0.024 0.000 2.307 227 R HA 0.021 4.361 4.340 -0.001 0.000 0.199 227 R C 1.274 177.542 176.300 -0.054 0.000 1.000 227 R CA 0.766 56.855 56.100 -0.019 0.000 1.023 227 R CB 0.496 30.804 30.300 0.013 0.000 0.908 227 R HN 0.619 nan 8.270 nan 0.000 0.473 228 G N -1.370 107.394 108.800 -0.059 0.000 3.709 228 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.196 228 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.196 228 G C 0.548 175.430 174.900 -0.030 0.000 1.177 228 G CA -0.027 45.042 45.100 -0.051 0.000 0.906 228 G HN 0.400 nan 8.290 nan 0.000 0.416 229 G N 0.528 109.318 108.800 -0.018 0.000 2.295 229 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.287 229 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.287 229 G C 1.034 175.931 174.900 -0.006 0.000 1.055 229 G CA 0.725 45.819 45.100 -0.009 0.000 0.922 229 G HN 1.215 nan 8.290 nan 0.000 0.503 230 L N -1.257 119.963 121.223 -0.006 0.000 2.456 230 L HA 0.155 4.494 4.340 -0.001 0.000 0.224 230 L C 1.190 178.065 176.870 0.007 0.000 1.148 230 L CA 1.347 56.186 54.840 -0.001 0.000 0.825 230 L CB -0.070 41.989 42.059 -0.001 0.000 0.937 230 L HN 0.473 nan 8.230 nan 0.000 0.450 231 D N -1.665 118.739 120.400 0.008 0.000 2.596 231 D HA 0.190 4.829 4.640 -0.001 0.000 0.262 231 D C -0.747 175.562 176.300 0.015 0.000 1.210 231 D CA -0.740 53.270 54.000 0.016 0.000 0.873 231 D CB 0.964 41.774 40.800 0.017 0.000 1.408 231 D HN -0.108 nan 8.370 nan 0.000 0.441 232 N N 0.224 118.937 118.700 0.022 0.000 2.458 232 N HA 0.277 5.017 4.740 -0.001 0.000 0.258 232 N C -0.452 175.066 175.510 0.013 0.000 1.219 232 N CA 0.263 53.325 53.050 0.021 0.000 0.902 232 N CB 0.757 39.264 38.487 0.034 0.000 1.076 232 N HN 0.250 nan 8.380 nan 0.000 0.455 233 I N 1.474 122.046 120.570 0.005 0.000 2.406 233 I HA 0.293 4.463 4.170 -0.001 0.000 0.290 233 I C -0.483 175.629 176.117 -0.009 0.000 0.999 233 I CA -0.416 60.882 61.300 -0.003 0.000 1.124 233 I CB 1.924 39.919 38.000 -0.009 0.000 1.289 233 I HN 0.378 nan 8.210 nan 0.000 0.441 234 T N 5.227 119.775 114.554 -0.010 0.000 3.143 234 T HA 0.512 4.861 4.350 -0.001 0.000 0.312 234 T C -0.796 173.894 174.700 -0.017 0.000 0.986 234 T CA -0.497 61.592 62.100 -0.019 0.000 1.024 234 T CB 1.747 70.608 68.868 -0.013 0.000 1.030 234 T HN 0.177 nan 8.240 nan 0.000 0.448 235 V N 2.255 122.153 119.914 -0.025 0.000 2.577 235 V HA 0.810 4.929 4.120 -0.001 0.000 0.303 235 V C -0.048 176.035 176.094 -0.019 0.000 1.042 235 V CA -1.050 61.240 62.300 -0.017 0.000 0.872 235 V CB 1.783 33.596 31.823 -0.018 0.000 0.998 235 V HN 1.072 nan 8.190 nan 0.000 0.423 236 A N 6.082 128.897 122.820 -0.009 0.000 2.289 236 A HA 0.858 5.178 4.320 -0.001 0.000 0.298 236 A C -0.721 176.876 177.584 0.021 0.000 1.208 236 A CA -0.322 51.713 52.037 -0.003 0.000 0.845 236 A CB 0.404 19.402 19.000 -0.003 0.000 1.125 236 A HN 0.812 nan 8.150 nan 0.000 0.517 237 L N 3.175 124.419 121.223 0.035 0.000 2.341 237 L HA 0.543 4.882 4.340 -0.001 0.000 0.278 237 L C -0.935 175.998 176.870 0.105 0.000 1.005 237 L CA -0.851 54.037 54.840 0.080 0.000 0.818 237 L CB 2.083 44.194 42.059 0.086 0.000 1.259 237 L HN 0.434 nan 8.230 nan 0.000 0.418 238 V N 2.878 122.871 119.914 0.132 0.000 2.409 238 V HA 0.329 4.448 4.120 -0.001 0.000 0.291 238 V C -1.042 175.162 176.094 0.183 0.000 1.020 238 V CA -0.718 61.657 62.300 0.124 0.000 0.848 238 V CB 1.671 33.532 31.823 0.063 0.000 0.990 238 V HN 0.459 nan 8.190 nan 0.000 0.430 239 Y N 4.588 124.900 120.300 0.021 0.000 2.341 239 Y HA 0.650 5.200 4.550 -0.001 0.000 0.337 239 Y C -0.200 175.649 175.900 -0.085 0.000 1.014 239 Y CA -0.986 57.066 58.100 -0.079 0.000 1.111 239 Y CB 1.924 40.351 38.460 -0.055 0.000 1.194 239 Y HN 0.420 nan 8.280 nan 0.000 0.462 240 V N 5.071 124.511 119.914 -0.789 0.000 2.334 240 V HA 0.351 4.470 4.120 -0.001 0.000 0.267 240 V C 0.238 175.816 176.094 -0.861 0.000 1.040 240 V CA -0.348 61.593 62.300 -0.599 0.000 0.866 240 V CB 0.014 31.607 31.823 -0.384 0.000 1.019 240 V HN 0.866 nan 8.190 nan 0.000 0.468 241 E N 3.378 123.292 120.200 -0.477 0.000 2.341 241 E HA 0.498 4.847 4.350 -0.001 0.000 0.256 241 E C 0.670 177.163 176.600 -0.179 0.000 1.125 241 E CA 0.577 56.827 56.400 -0.251 0.000 0.939 241 E CB -0.095 29.590 29.700 -0.025 0.000 0.991 241 E HN 1.101 nan 8.360 nan 0.000 0.458 242 S N 0.000 115.614 115.700 -0.143 0.000 2.498 242 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 242 S CA 0.000 58.159 58.200 -0.069 0.000 1.107 242 S CB 0.000 63.176 63.200 -0.041 0.000 0.593 242 S HN 0.000 nan 8.310 nan 0.000 0.517