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 1ef7_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPKSWDWRNV DGVNYASITR NQHIPQYcGS CWAHASTSAM ADRINIKRKG DATA SEQUENCE AWPSTLLSVQ NVIDcGNAGS cEGGNDLSVW DYAHQHGIPD ETcNNYQAKD DATA SEQUENCE QEcDKFNQcG TcNEFKEcHA IRNYTLWRVG DYGSLSGREK MMAEIYANGP DATA SEQUENCE IScGIMATER LANYTGGIYA EYQDTTYINH VVSVAGWGIS DGTEYWIVRN DATA SEQUENCE SWGEPWGERG WLRIVTSTYK DGKGARYNLA IEEHcTFGDP IV 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.748 176.870 -0.203 0.000 1.165 1 L CA 0.000 54.633 54.840 -0.346 0.000 0.813 1 L CB 0.000 41.878 42.059 -0.302 0.000 0.961 2 P HA 0.392 nan 4.420 nan 0.000 0.275 2 P C 0.172 177.590 177.300 0.197 0.000 1.228 2 P CA -0.594 62.494 63.100 -0.020 0.000 0.786 2 P CB 0.745 32.428 31.700 -0.029 0.000 0.927 3 K N 0.159 120.633 120.400 0.123 0.000 2.360 3 K HA 0.014 4.334 4.320 0.000 0.000 0.201 3 K C 0.243 176.978 176.600 0.225 0.000 1.046 3 K CA 0.920 57.299 56.287 0.154 0.000 0.945 3 K CB -0.268 32.261 32.500 0.049 0.000 0.750 3 K HN 0.698 nan 8.250 nan 0.000 0.464 4 S N -1.348 114.386 115.700 0.056 0.000 2.542 4 S HA 0.450 4.920 4.470 0.000 0.000 0.276 4 S C -1.594 172.716 174.600 -0.482 0.000 1.148 4 S CA -1.188 56.795 58.200 -0.362 0.000 0.886 4 S CB 1.603 64.666 63.200 -0.228 0.000 1.109 4 S HN 0.320 nan 8.310 nan 0.000 0.458 5 W N 2.523 123.058 121.300 -1.274 0.000 3.259 5 W HA 0.489 5.149 4.660 0.000 0.000 0.331 5 W C -2.364 173.694 176.519 -0.768 0.000 1.144 5 W CA -0.255 56.480 57.345 -1.017 0.000 1.227 5 W CB 1.990 30.665 29.460 -1.307 0.000 1.371 5 W HN 0.862 nan 8.180 nan 0.000 0.491 6 D N 4.273 124.009 120.400 -1.107 0.000 2.476 6 D HA 0.155 4.795 4.640 0.000 0.000 0.251 6 D C 0.128 176.001 176.300 -0.710 0.000 1.291 6 D CA -0.373 53.242 54.000 -0.642 0.000 0.939 6 D CB 0.573 41.138 40.800 -0.392 0.000 1.221 6 D HN 0.481 nan 8.370 nan 0.000 0.567 7 W N 2.355 123.478 121.300 -0.296 0.000 2.632 7 W HA -0.044 4.616 4.660 0.000 0.000 0.248 7 W C 1.867 178.369 176.519 -0.028 0.000 1.259 7 W CA 0.009 57.273 57.345 -0.134 0.000 1.288 7 W CB 0.283 29.778 29.460 0.059 0.000 1.136 7 W HN 0.274 nan 8.180 nan 0.000 0.640 8 R N -0.274 120.256 120.500 0.049 0.000 2.275 8 R HA -0.005 4.335 4.340 0.000 0.000 0.199 8 R C 0.231 176.473 176.300 -0.096 0.000 0.989 8 R CA 0.564 56.630 56.100 -0.057 0.000 1.016 8 R CB -0.267 29.882 30.300 -0.253 0.000 0.918 8 R HN -0.141 nan 8.270 nan 0.000 0.473 9 N N -0.136 118.472 118.700 -0.153 0.000 2.793 9 N HA 0.084 4.824 4.740 0.000 0.000 0.251 9 N C -2.004 173.327 175.510 -0.299 0.000 1.308 9 N CA -0.243 52.695 53.050 -0.186 0.000 0.781 9 N CB 1.385 39.755 38.487 -0.195 0.000 1.439 9 N HN -0.238 nan 8.380 nan 0.000 0.562 10 V N 2.920 122.729 119.914 -0.175 0.000 2.304 10 V HA 0.370 4.490 4.120 0.000 0.000 0.278 10 V C -0.157 175.902 176.094 -0.058 0.000 1.018 10 V CA -0.638 61.510 62.300 -0.253 0.000 0.814 10 V CB 1.217 32.949 31.823 -0.153 0.000 1.021 10 V HN 0.617 nan 8.190 nan 0.000 0.440 11 D N 4.196 124.536 120.400 -0.100 0.000 2.870 11 D HA -0.197 4.443 4.640 0.000 0.000 0.228 11 D C 1.388 177.665 176.300 -0.038 0.000 1.147 11 D CA 1.832 55.810 54.000 -0.037 0.000 0.757 11 D CB -1.170 39.642 40.800 0.020 0.000 1.091 11 D HN 1.333 nan 8.370 nan 0.000 0.429 12 G N -2.316 106.441 108.800 -0.071 0.000 2.225 12 G HA2 -0.332 3.628 3.960 0.000 0.000 0.254 12 G HA3 -0.332 3.628 3.960 0.000 0.000 0.254 12 G C 0.409 175.257 174.900 -0.085 0.000 0.988 12 G CA 0.247 45.303 45.100 -0.073 0.000 0.625 12 G HN 0.644 nan 8.290 nan 0.000 0.527 13 V N 1.426 121.292 119.914 -0.079 0.000 2.498 13 V HA 0.544 4.664 4.120 0.000 0.000 0.279 13 V C 0.403 176.366 176.094 -0.218 0.000 1.048 13 V CA -0.438 61.750 62.300 -0.186 0.000 0.967 13 V CB 1.605 33.271 31.823 -0.263 0.000 0.988 13 V HN 0.449 nan 8.190 nan 0.000 0.473 14 N N 2.828 121.366 118.700 -0.271 0.000 2.419 14 N HA 0.315 5.056 4.740 0.000 0.000 0.277 14 N C -0.389 174.966 175.510 -0.260 0.000 1.006 14 N CA -0.292 52.661 53.050 -0.161 0.000 0.923 14 N CB 0.897 39.311 38.487 -0.122 0.000 1.140 14 N HN 0.536 nan 8.380 nan 0.000 0.488 15 Y N 1.202 121.547 120.300 0.075 0.000 2.467 15 Y HA 0.446 4.996 4.550 0.000 0.000 0.250 15 Y C 0.978 176.899 175.900 0.036 0.000 1.155 15 Y CA -0.345 57.793 58.100 0.064 0.000 1.249 15 Y CB 0.252 38.781 38.460 0.115 0.000 1.146 15 Y HN 0.560 nan 8.280 nan 0.000 0.524 16 A N 1.168 124.096 122.820 0.181 0.000 2.450 16 A HA 0.406 4.726 4.320 0.000 0.000 0.255 16 A C 0.724 178.373 177.584 0.108 0.000 1.096 16 A CA -0.237 51.906 52.037 0.178 0.000 0.778 16 A CB -0.105 19.021 19.000 0.211 0.000 1.031 16 A HN 0.337 nan 8.150 nan 0.000 0.494 17 S N 2.693 118.449 115.700 0.095 0.000 2.606 17 S HA 0.417 4.887 4.470 0.000 0.000 0.257 17 S C 0.576 175.227 174.600 0.085 0.000 1.327 17 S CA -0.101 58.120 58.200 0.036 0.000 0.984 17 S CB -0.015 63.172 63.200 -0.021 0.000 0.941 17 S HN 1.226 nan 8.310 nan 0.000 0.576 18 I N -0.992 119.605 120.570 0.045 0.000 2.754 18 I HA 0.256 4.426 4.170 0.000 0.000 0.285 18 I C 0.157 176.340 176.117 0.111 0.000 1.166 18 I CA -0.480 60.864 61.300 0.073 0.000 1.417 18 I CB -0.096 37.925 38.000 0.035 0.000 1.382 18 I HN 0.479 nan 8.210 nan 0.000 0.588 19 T N 6.100 120.756 114.554 0.171 0.000 2.919 19 T HA 0.324 4.674 4.350 0.000 0.000 0.302 19 T C 0.168 174.918 174.700 0.083 0.000 1.031 19 T CA -0.151 62.064 62.100 0.192 0.000 1.127 19 T CB 0.442 69.484 68.868 0.290 0.000 0.952 19 T HN 0.613 nan 8.240 nan 0.000 0.540 20 R N 1.728 122.241 120.500 0.023 0.000 2.939 20 R HA 0.583 4.923 4.340 0.000 0.000 0.254 20 R C -0.611 175.650 176.300 -0.065 0.000 1.123 20 R CA -1.008 55.081 56.100 -0.018 0.000 1.020 20 R CB 0.922 31.210 30.300 -0.021 0.000 1.206 20 R HN 0.409 nan 8.270 nan 0.000 0.491 21 N N 1.082 119.729 118.700 -0.087 0.000 2.581 21 N HA 0.021 4.761 4.740 0.000 0.000 0.279 21 N C -0.053 175.353 175.510 -0.174 0.000 1.124 21 N CA -0.278 52.709 53.050 -0.106 0.000 0.833 21 N CB 1.446 39.951 38.487 0.030 0.000 1.338 21 N HN 0.698 nan 8.380 nan 0.000 0.533 22 Q N 1.277 120.775 119.800 -0.503 0.000 2.291 22 Q HA -0.086 4.254 4.340 0.000 0.000 0.205 22 Q C -0.004 175.973 176.000 -0.038 0.000 0.970 22 Q CA 1.382 56.890 55.803 -0.492 0.000 0.876 22 Q CB -0.337 27.839 28.738 -0.937 0.000 0.935 22 Q HN 0.670 nan 8.270 nan 0.000 0.455 23 H N 0.930 119.992 119.070 -0.014 0.000 2.547 23 H HA 0.265 4.821 4.556 0.000 0.000 0.274 23 H C 0.087 175.437 175.328 0.037 0.000 1.024 23 H CA -0.232 55.809 56.048 -0.012 0.000 1.155 23 H CB -0.086 29.659 29.762 -0.028 0.000 1.344 23 H HN 0.361 nan 8.280 nan 0.000 0.598 24 I N -3.367 117.306 120.570 0.173 0.000 2.894 24 I HA 0.269 4.439 4.170 0.000 0.000 0.302 24 I C -2.047 174.109 176.117 0.064 0.000 1.188 24 I CA -2.614 58.750 61.300 0.107 0.000 1.014 24 I CB 2.495 40.555 38.000 0.100 0.000 1.242 24 I HN -0.296 nan 8.210 nan 0.000 0.430 25 P HA -0.150 nan 4.420 nan 0.000 0.221 25 P C -0.272 177.030 177.300 0.003 0.000 1.145 25 P CA 1.524 64.618 63.100 -0.011 0.000 0.795 25 P CB 0.266 31.939 31.700 -0.045 0.000 0.775 26 Q N -2.448 117.351 119.800 -0.002 0.000 2.693 26 Q HA 0.215 4.556 4.340 0.000 0.000 0.306 26 Q C -1.149 174.898 176.000 0.079 0.000 0.969 26 Q CA -1.163 54.663 55.803 0.037 0.000 0.757 26 Q CB 0.536 29.284 28.738 0.017 0.000 1.494 26 Q HN -0.091 nan 8.270 nan 0.000 0.459 27 Y N 0.338 120.639 120.300 0.000 0.000 2.497 27 Y HA 0.346 4.896 4.550 0.000 0.000 0.334 27 Y C -0.757 175.185 175.900 0.070 0.000 1.199 27 Y CA 0.366 58.478 58.100 0.018 0.000 1.425 27 Y CB 0.881 39.297 38.460 -0.073 0.000 1.291 27 Y HN 0.753 nan 8.280 nan 0.000 0.562 28 c N 5.482 123.645 118.600 -0.729 0.000 2.924 28 c HA 0.460 5.030 4.570 0.000 0.000 0.400 28 c C 0.280 174.095 174.090 -0.459 0.000 1.032 28 c CA -0.277 55.802 56.329 -0.416 0.000 1.236 28 c CB -0.203 42.258 42.510 -0.082 0.000 1.660 28 c HN 1.155 nan 8.230 nan 0.000 0.510 29 G N 4.324 112.958 108.800 -0.277 0.000 3.101 29 G HA2 0.377 4.337 3.960 0.000 0.000 0.272 29 G HA3 0.377 4.337 3.960 0.000 0.000 0.272 29 G C 0.682 175.696 174.900 0.190 0.000 0.801 29 G CA 0.398 45.506 45.100 0.013 0.000 1.978 29 G HN 1.343 nan 8.290 nan 0.000 0.591 30 S N -0.534 115.155 115.700 -0.017 0.000 2.562 30 S HA 0.028 4.498 4.470 0.000 0.000 0.246 30 S C 1.892 176.260 174.600 -0.387 0.000 1.056 30 S CA -0.070 57.923 58.200 -0.345 0.000 1.042 30 S CB -0.703 62.385 63.200 -0.186 0.000 0.822 30 S HN 0.638 nan 8.310 nan 0.000 0.465 31 C N 0.958 120.194 119.300 -0.106 0.000 2.413 31 C HA -0.091 4.369 4.460 0.000 0.000 0.276 31 C C 2.720 177.617 174.990 -0.155 0.000 1.248 31 C CA 0.622 59.602 59.018 -0.064 0.000 1.742 31 C CB -2.035 25.812 27.740 0.178 0.000 2.017 31 C HN 0.933 nan 8.230 nan 0.000 0.481 32 W N 2.538 123.817 121.300 -0.035 0.000 2.392 32 W HA 0.052 4.712 4.660 0.000 0.000 0.279 32 W C 2.061 178.511 176.519 -0.116 0.000 1.225 32 W CA 1.297 58.599 57.345 -0.072 0.000 1.233 32 W CB -1.269 28.167 29.460 -0.041 0.000 1.122 32 W HN 0.446 nan 8.180 nan 0.000 0.561 33 A N 0.396 122.613 122.820 -1.005 0.000 1.984 33 A HA -0.026 4.294 4.320 0.000 0.000 0.214 33 A C 1.635 178.838 177.584 -0.636 0.000 1.173 33 A CA 1.214 52.695 52.037 -0.927 0.000 0.673 33 A CB -0.946 17.230 19.000 -1.373 0.000 0.830 33 A HN 0.325 nan 8.150 nan 0.000 0.453 34 H N -0.409 118.328 119.070 -0.555 0.000 2.343 34 H HA 0.207 4.763 4.556 0.000 0.000 0.303 34 H C 2.467 177.576 175.328 -0.365 0.000 1.068 34 H CA 1.511 57.291 56.048 -0.447 0.000 1.359 34 H CB -0.068 29.430 29.762 -0.440 0.000 1.402 34 H HN 0.468 nan 8.280 nan 0.000 0.515 35 A N 0.407 123.098 122.820 -0.214 0.000 1.902 35 A HA -0.212 4.108 4.320 0.000 0.000 0.217 35 A C 2.470 179.940 177.584 -0.190 0.000 1.181 35 A CA 2.034 53.941 52.037 -0.216 0.000 0.623 35 A CB -0.826 18.038 19.000 -0.227 0.000 0.818 35 A HN 0.541 nan 8.150 nan 0.000 0.443 36 S N -0.084 115.469 115.700 -0.244 0.000 2.357 36 S HA -0.179 4.291 4.470 0.000 0.000 0.221 36 S C 2.088 176.380 174.600 -0.514 0.000 1.031 36 S CA 1.983 59.947 58.200 -0.392 0.000 0.982 36 S CB -1.567 61.291 63.200 -0.571 0.000 0.853 36 S HN 0.801 nan 8.310 nan 0.000 0.458 37 T N -0.103 114.180 114.554 -0.451 0.000 2.833 37 T HA -0.025 4.325 4.350 0.000 0.000 0.269 37 T C 1.993 176.518 174.700 -0.292 0.000 1.054 37 T CA 1.574 63.437 62.100 -0.395 0.000 1.135 37 T CB -0.942 67.698 68.868 -0.379 0.000 0.869 37 T HN 0.347 nan 8.240 nan 0.000 0.466 38 S N 1.686 117.237 115.700 -0.248 0.000 2.355 38 S HA 0.150 4.620 4.470 0.000 0.000 0.222 38 S C 2.626 177.168 174.600 -0.098 0.000 1.031 38 S CA 0.970 59.071 58.200 -0.164 0.000 0.993 38 S CB -0.812 62.294 63.200 -0.155 0.000 0.859 38 S HN 0.776 nan 8.310 nan 0.000 0.453 39 A N 1.205 123.988 122.820 -0.061 0.000 1.930 39 A HA -0.028 4.292 4.320 0.000 0.000 0.217 39 A C 2.088 179.730 177.584 0.097 0.000 1.175 39 A CA 1.458 53.532 52.037 0.061 0.000 0.627 39 A CB -0.559 18.558 19.000 0.196 0.000 0.815 39 A HN 0.526 nan 8.150 nan 0.000 0.443 40 M N -0.367 119.247 119.600 0.024 0.000 2.067 40 M HA -0.122 4.358 4.480 0.000 0.000 0.260 40 M C 2.341 178.595 176.300 -0.076 0.000 1.069 40 M CA 1.709 57.035 55.300 0.043 0.000 1.117 40 M CB -0.269 32.219 32.600 -0.186 0.000 1.334 40 M HN 0.420 nan 8.290 nan 0.000 0.407 41 A N 0.525 123.247 122.820 -0.164 0.000 1.908 41 A HA -0.230 4.090 4.320 0.000 0.000 0.218 41 A C 1.611 179.097 177.584 -0.163 0.000 1.181 41 A CA 2.260 54.162 52.037 -0.225 0.000 0.627 41 A CB -1.076 17.794 19.000 -0.217 0.000 0.818 41 A HN 0.601 nan 8.150 nan 0.000 0.445 42 D N -0.719 119.626 120.400 -0.092 0.000 2.178 42 D HA -0.122 4.518 4.640 0.000 0.000 0.201 42 D C 2.102 178.313 176.300 -0.148 0.000 0.980 42 D CA 1.189 55.145 54.000 -0.072 0.000 0.842 42 D CB -0.299 40.486 40.800 -0.025 0.000 0.948 42 D HN 0.423 nan 8.370 nan 0.000 0.472 43 R N 0.026 120.450 120.500 -0.127 0.000 2.092 43 R HA 0.059 4.399 4.340 0.000 0.000 0.231 43 R C 2.464 178.680 176.300 -0.140 0.000 1.119 43 R CA 0.529 56.540 56.100 -0.149 0.000 0.970 43 R CB -0.146 30.136 30.300 -0.031 0.000 0.864 43 R HN 0.208 nan 8.270 nan 0.000 0.440 44 I N 0.913 121.391 120.570 -0.154 0.000 2.226 44 I HA -0.293 3.878 4.170 0.000 0.000 0.245 44 I C 1.562 177.582 176.117 -0.162 0.000 1.100 44 I CA 0.994 62.171 61.300 -0.205 0.000 1.374 44 I CB -0.385 37.330 38.000 -0.474 0.000 1.057 44 I HN 0.199 nan 8.210 nan 0.000 0.413 45 N N 1.406 120.020 118.700 -0.143 0.000 2.043 45 N HA -0.163 4.577 4.740 0.000 0.000 0.193 45 N C 1.900 177.451 175.510 0.070 0.000 1.037 45 N CA 1.533 54.567 53.050 -0.027 0.000 0.851 45 N CB -0.449 38.054 38.487 0.027 0.000 1.027 45 N HN 0.326 nan 8.380 nan 0.000 0.422 46 I N 1.128 121.663 120.570 -0.059 0.000 2.264 46 I HA -0.262 3.908 4.170 0.000 0.000 0.248 46 I C 2.112 178.168 176.117 -0.102 0.000 1.111 46 I CA 1.183 62.348 61.300 -0.224 0.000 1.382 46 I CB -0.181 37.445 38.000 -0.623 0.000 1.060 46 I HN 0.133 nan 8.210 nan 0.000 0.418 47 K N 0.702 121.058 120.400 -0.074 0.000 2.155 47 K HA -0.045 4.275 4.320 0.000 0.000 0.203 47 K C 1.565 178.187 176.600 0.037 0.000 1.052 47 K CA 0.879 57.156 56.287 -0.017 0.000 0.948 47 K CB -0.001 32.499 32.500 -0.001 0.000 0.728 47 K HN 0.328 nan 8.250 nan 0.000 0.448 48 R N 0.852 121.380 120.500 0.048 0.000 2.449 48 R HA 0.098 4.438 4.340 0.000 0.000 0.262 48 R C -0.119 176.248 176.300 0.111 0.000 1.006 48 R CA -0.018 56.128 56.100 0.076 0.000 1.104 48 R CB 0.078 30.414 30.300 0.059 0.000 1.206 48 R HN 0.040 nan 8.270 nan 0.000 0.538 49 K N -0.095 120.396 120.400 0.153 0.000 2.960 49 K HA -0.259 4.061 4.320 0.000 0.000 0.259 49 K C 0.766 177.507 176.600 0.234 0.000 1.025 49 K CA 0.608 57.036 56.287 0.237 0.000 0.756 49 K CB -1.349 31.248 32.500 0.162 0.000 1.221 49 K HN 0.702 nan 8.250 nan 0.000 0.483 50 G N -1.952 106.963 108.800 0.192 0.000 2.184 50 G HA2 -0.319 3.641 3.960 0.000 0.000 0.264 50 G HA3 -0.319 3.641 3.960 0.000 0.000 0.264 50 G C 0.314 175.233 174.900 0.030 0.000 0.975 50 G CA 0.478 45.587 45.100 0.016 0.000 0.642 50 G HN 0.881 nan 8.290 nan 0.000 0.536 51 A N -0.590 122.277 122.820 0.079 0.000 2.448 51 A HA 0.439 4.759 4.320 0.000 0.000 0.239 51 A C 0.364 178.031 177.584 0.138 0.000 1.080 51 A CA 0.604 52.713 52.037 0.119 0.000 0.779 51 A CB 0.202 19.282 19.000 0.132 0.000 1.026 51 A HN 1.476 nan 8.150 nan 0.000 0.499 52 W N 3.126 124.434 121.300 0.013 0.000 2.190 52 W HA 0.504 5.164 4.660 0.000 0.000 0.330 52 W C -1.920 174.621 176.519 0.036 0.000 1.299 52 W CA -1.036 56.317 57.345 0.014 0.000 1.215 52 W CB 0.418 29.884 29.460 0.012 0.000 1.147 52 W HN 0.571 nan 8.180 nan 0.000 0.563 53 P HA 0.197 nan 4.420 nan 0.000 0.287 53 P C -1.105 175.948 177.300 -0.411 0.000 1.279 53 P CA -0.612 61.861 63.100 -1.045 0.000 0.867 53 P CB 1.924 32.783 31.700 -1.401 0.000 1.127 54 S N 0.239 115.786 115.700 -0.256 0.000 2.549 54 S HA 0.232 4.702 4.470 0.000 0.000 0.279 54 S C 0.050 174.521 174.600 -0.214 0.000 1.321 54 S CA -0.170 57.930 58.200 -0.166 0.000 1.054 54 S CB -0.485 62.661 63.200 -0.090 0.000 0.899 54 S HN 0.458 nan 8.310 nan 0.000 0.497 55 T N 5.280 119.691 114.554 -0.238 0.000 2.856 55 T HA 0.533 4.883 4.350 0.000 0.000 0.292 55 T C -0.601 173.958 174.700 -0.235 0.000 0.980 55 T CA -0.555 61.359 62.100 -0.309 0.000 1.091 55 T CB 0.912 69.476 68.868 -0.507 0.000 0.936 55 T HN 0.479 nan 8.240 nan 0.000 0.503 56 L N 3.616 124.708 121.223 -0.217 0.000 2.541 56 L HA 0.498 4.838 4.340 0.000 0.000 0.266 56 L C -1.171 175.602 176.870 -0.162 0.000 0.966 56 L CA -0.504 54.236 54.840 -0.167 0.000 0.871 56 L CB 1.104 43.094 42.059 -0.115 0.000 1.232 56 L HN 0.647 nan 8.230 nan 0.000 0.408 57 L N 1.980 123.092 121.223 -0.185 0.000 2.416 57 L HA 0.519 4.859 4.340 0.000 0.000 0.262 57 L C 0.624 177.405 176.870 -0.149 0.000 1.093 57 L CA -0.620 54.131 54.840 -0.148 0.000 0.801 57 L CB 1.586 43.541 42.059 -0.173 0.000 1.191 57 L HN 0.645 nan 8.230 nan 0.000 0.459 58 S N 0.226 115.863 115.700 -0.105 0.000 2.411 58 S HA 0.136 4.606 4.470 0.000 0.000 0.304 58 S C 0.963 175.463 174.600 -0.167 0.000 1.098 58 S CA -0.647 57.481 58.200 -0.119 0.000 1.068 58 S CB 0.601 63.751 63.200 -0.083 0.000 1.032 58 S HN 0.428 nan 8.310 nan 0.000 0.511 59 V N 5.164 124.913 119.914 -0.275 0.000 2.407 59 V HA -0.138 3.983 4.120 0.000 0.000 0.248 59 V C 2.662 178.628 176.094 -0.214 0.000 1.055 59 V CA 2.124 64.177 62.300 -0.411 0.000 1.049 59 V CB -0.665 30.651 31.823 -0.845 0.000 0.662 59 V HN 0.811 nan 8.190 nan 0.000 0.455 60 Q N 0.750 120.517 119.800 -0.054 0.000 2.030 60 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 60 Q C 2.164 178.129 176.000 -0.057 0.000 0.986 60 Q CA 2.390 58.197 55.803 0.006 0.000 0.843 60 Q CB -0.752 27.999 28.738 0.021 0.000 0.904 60 Q HN 0.712 nan 8.270 nan 0.000 0.420 61 N N -0.646 118.012 118.700 -0.071 0.000 2.036 61 N HA -0.183 4.557 4.740 0.000 0.000 0.195 61 N C 1.713 177.178 175.510 -0.074 0.000 1.037 61 N CA 2.153 55.167 53.050 -0.061 0.000 0.855 61 N CB -0.187 38.285 38.487 -0.026 0.000 1.033 61 N HN 0.220 nan 8.380 nan 0.000 0.423 62 V N 1.813 121.686 119.914 -0.068 0.000 2.282 62 V HA -0.244 3.876 4.120 0.000 0.000 0.249 62 V C 2.524 178.538 176.094 -0.133 0.000 1.057 62 V CA 1.637 63.860 62.300 -0.127 0.000 1.032 62 V CB -0.433 31.323 31.823 -0.111 0.000 0.645 62 V HN 0.318 nan 8.190 nan 0.000 0.447 63 I N -0.074 120.441 120.570 -0.091 0.000 2.226 63 I HA -0.240 3.930 4.170 0.000 0.000 0.245 63 I C 2.257 178.384 176.117 0.015 0.000 1.100 63 I CA 1.712 63.038 61.300 0.043 0.000 1.374 63 I CB -0.454 37.563 38.000 0.028 0.000 1.057 63 I HN 0.354 nan 8.210 nan 0.000 0.413 64 D N 0.294 120.669 120.400 -0.043 0.000 2.084 64 D HA -0.113 4.527 4.640 0.000 0.000 0.196 64 D C 1.696 177.938 176.300 -0.097 0.000 0.985 64 D CA 1.353 55.323 54.000 -0.050 0.000 0.826 64 D CB -0.243 40.530 40.800 -0.045 0.000 0.978 64 D HN 0.368 nan 8.370 nan 0.000 0.456 65 c N 0.098 118.593 118.600 -0.175 0.000 2.778 65 c HA 0.495 5.065 4.570 0.000 0.000 0.294 65 c C 1.981 175.736 174.090 -0.558 0.000 1.331 65 c CA -0.500 55.678 56.329 -0.251 0.000 1.741 65 c CB -0.208 42.198 42.510 -0.172 0.000 2.106 65 c HN 0.339 nan 8.230 nan 0.000 0.603 66 G N 0.610 109.000 108.800 -0.683 0.000 2.986 66 G HA2 0.058 4.018 3.960 0.000 0.000 0.213 66 G HA3 0.058 4.018 3.960 0.000 0.000 0.213 66 G C 0.458 175.096 174.900 -0.436 0.000 1.156 66 G CA -0.090 44.373 45.100 -1.063 0.000 0.763 66 G HN 0.636 nan 8.290 nan 0.000 0.547 67 N N -0.937 117.616 118.700 -0.246 0.000 2.716 67 N HA -0.225 4.515 4.740 0.000 0.000 0.250 67 N C 0.968 176.386 175.510 -0.153 0.000 1.033 67 N CA 0.434 53.395 53.050 -0.148 0.000 0.727 67 N CB -0.602 37.828 38.487 -0.094 0.000 0.950 67 N HN 0.458 nan 8.380 nan 0.000 0.541 68 A N -0.909 121.798 122.820 -0.189 0.000 2.456 68 A HA 0.697 5.017 4.320 0.000 0.000 0.237 68 A C 1.166 178.322 177.584 -0.713 0.000 1.217 68 A CA 0.874 52.758 52.037 -0.254 0.000 0.962 68 A CB 0.698 19.681 19.000 -0.027 0.000 1.079 68 A HN 0.786 nan 8.150 nan 0.000 0.536 69 G N -1.162 107.247 108.800 -0.652 0.000 2.350 69 G HA2 0.503 4.463 3.960 0.000 0.000 0.282 69 G HA3 0.503 4.463 3.960 0.000 0.000 0.282 69 G C -0.424 174.336 174.900 -0.235 0.000 1.314 69 G CA 0.404 44.966 45.100 -0.897 0.000 0.915 69 G HN 1.520 nan 8.290 nan 0.000 0.499 70 S N -2.770 112.954 115.700 0.041 0.000 2.843 70 S HA 0.483 4.953 4.470 0.000 0.000 0.301 70 S C 0.916 175.779 174.600 0.437 0.000 1.206 70 S CA 0.399 58.789 58.200 0.318 0.000 0.875 70 S CB 1.033 64.299 63.200 0.110 0.000 1.248 70 S HN 1.488 nan 8.310 nan 0.000 0.555 71 c N 0.719 119.472 118.600 0.255 0.000 2.430 71 c HA 0.135 4.706 4.570 0.000 0.000 0.288 71 c C 2.303 176.513 174.090 0.199 0.000 1.448 71 c CA 1.308 57.753 56.329 0.193 0.000 1.784 71 c CB -1.683 40.884 42.510 0.095 0.000 1.776 71 c HN 0.958 nan 8.230 nan 0.000 0.547 72 E N -0.293 120.014 120.200 0.179 0.000 2.478 72 E HA 0.313 4.663 4.350 0.000 0.000 0.194 72 E C 0.881 177.561 176.600 0.134 0.000 1.045 72 E CA 0.639 57.125 56.400 0.144 0.000 0.868 72 E CB 0.222 29.970 29.700 0.081 0.000 0.885 72 E HN 0.605 nan 8.360 nan 0.000 0.505 73 G N -2.224 106.671 108.800 0.158 0.000 2.339 73 G HA2 0.405 4.365 3.960 0.000 0.000 0.381 73 G HA3 0.405 4.365 3.960 0.000 0.000 0.381 73 G C -0.203 174.413 174.900 -0.473 0.000 1.400 73 G CA -0.654 44.471 45.100 0.041 0.000 1.002 73 G HN 0.407 nan 8.290 nan 0.000 0.633 74 G N -0.617 107.686 108.800 -0.829 0.000 2.428 74 G HA2 0.656 4.616 3.960 0.000 0.000 0.305 74 G HA3 0.656 4.616 3.960 0.000 0.000 0.305 74 G C -1.710 172.772 174.900 -0.697 0.000 1.260 74 G CA 0.272 44.574 45.100 -1.331 0.000 0.853 74 G HN 1.392 nan 8.290 nan 0.000 0.480 75 N N 0.198 118.568 118.700 -0.550 0.000 2.352 75 N HA 0.213 4.953 4.740 0.000 0.000 0.291 75 N C 0.186 175.750 175.510 0.090 0.000 1.040 75 N CA 0.008 52.993 53.050 -0.109 0.000 0.864 75 N CB 2.288 40.722 38.487 -0.088 0.000 1.440 75 N HN 0.510 nan 8.380 nan 0.000 0.483 76 D N 4.154 124.663 120.400 0.181 0.000 2.117 76 D HA -0.197 4.443 4.640 0.000 0.000 0.197 76 D C 1.819 178.225 176.300 0.176 0.000 0.987 76 D CA 0.717 54.819 54.000 0.170 0.000 0.829 76 D CB -0.150 40.738 40.800 0.146 0.000 0.961 76 D HN 0.485 nan 8.370 nan 0.000 0.460 77 L N 0.447 121.802 121.223 0.220 0.000 2.127 77 L HA -0.162 4.178 4.340 0.000 0.000 0.211 77 L C 2.204 179.179 176.870 0.176 0.000 1.089 77 L CA 1.332 56.336 54.840 0.273 0.000 0.757 77 L CB -0.270 41.912 42.059 0.205 0.000 0.899 77 L HN 0.046 nan 8.230 nan 0.000 0.434 78 S N -1.035 114.722 115.700 0.095 0.000 2.447 78 S HA -0.109 4.361 4.470 0.000 0.000 0.233 78 S C 1.869 176.505 174.600 0.059 0.000 1.006 78 S CA 0.798 59.028 58.200 0.050 0.000 0.957 78 S CB 0.046 63.238 63.200 -0.013 0.000 0.773 78 S HN 0.239 nan 8.310 nan 0.000 0.507 79 V N -0.027 119.915 119.914 0.046 0.000 2.379 79 V HA -0.117 4.003 4.120 0.000 0.000 0.245 79 V C 1.834 177.857 176.094 -0.119 0.000 1.044 79 V CA 1.247 63.541 62.300 -0.010 0.000 1.036 79 V CB -0.820 30.928 31.823 -0.124 0.000 0.664 79 V HN 0.585 nan 8.190 nan 0.000 0.453 80 W N 0.667 121.909 121.300 -0.097 0.000 2.342 80 W HA -0.186 4.474 4.660 0.000 0.000 0.297 80 W C 2.334 178.527 176.519 -0.543 0.000 1.213 80 W CA 1.552 58.742 57.345 -0.257 0.000 1.251 80 W CB -0.455 28.847 29.460 -0.264 0.000 1.136 80 W HN 0.314 nan 8.180 nan 0.000 0.526 81 D N -0.813 119.354 120.400 -0.388 0.000 2.084 81 D HA -0.312 4.328 4.640 0.000 0.000 0.194 81 D C 1.976 178.241 176.300 -0.057 0.000 0.990 81 D CA 1.559 55.289 54.000 -0.451 0.000 0.826 81 D CB -0.575 40.147 40.800 -0.131 0.000 0.971 81 D HN 0.145 nan 8.370 nan 0.000 0.453 82 Y N 0.849 121.099 120.300 -0.083 0.000 2.207 82 Y HA -0.153 4.397 4.550 0.000 0.000 0.287 82 Y C 1.970 177.882 175.900 0.020 0.000 1.156 82 Y CA 1.649 59.737 58.100 -0.019 0.000 1.182 82 Y CB -0.797 37.640 38.460 -0.039 0.000 0.979 82 Y HN 0.052 nan 8.280 nan 0.000 0.521 83 A N -0.465 122.256 122.820 -0.165 0.000 1.858 83 A HA -0.243 4.077 4.320 0.000 0.000 0.216 83 A C 2.152 179.683 177.584 -0.088 0.000 1.190 83 A CA 1.895 53.817 52.037 -0.193 0.000 0.617 83 A CB -1.441 17.533 19.000 -0.042 0.000 0.827 83 A HN 0.713 nan 8.150 nan 0.000 0.443 84 H N -0.546 118.463 119.070 -0.102 0.000 2.319 84 H HA -0.145 4.411 4.556 0.000 0.000 0.299 84 H C 2.218 177.546 175.328 -0.001 0.000 1.092 84 H CA 2.394 58.432 56.048 -0.016 0.000 1.302 84 H CB -0.063 29.708 29.762 0.016 0.000 1.373 84 H HN 0.591 nan 8.280 nan 0.000 0.497 85 Q N -1.468 118.380 119.800 0.079 0.000 2.033 85 Q HA -0.119 4.221 4.340 0.000 0.000 0.196 85 Q C 2.030 178.026 176.000 -0.007 0.000 0.970 85 Q CA 1.374 57.212 55.803 0.059 0.000 0.828 85 Q CB 0.042 28.877 28.738 0.161 0.000 0.895 85 Q HN 0.591 nan 8.270 nan 0.000 0.440 86 H N -1.007 117.965 119.070 -0.163 0.000 2.368 86 H HA 0.227 4.783 4.556 0.000 0.000 0.311 86 H C 0.332 175.492 175.328 -0.280 0.000 1.042 86 H CA 1.728 57.657 56.048 -0.199 0.000 1.377 86 H CB 1.104 30.775 29.762 -0.151 0.000 1.473 86 H HN 0.260 nan 8.280 nan 0.000 0.593 87 G N 0.676 109.360 108.800 -0.193 0.000 2.484 87 G HA2 0.005 3.965 3.960 0.000 0.000 0.685 87 G HA3 0.005 3.965 3.960 0.000 0.000 0.685 87 G C -1.281 173.533 174.900 -0.144 0.000 1.294 87 G CA -0.196 44.820 45.100 -0.139 0.000 0.879 87 G HN 0.293 nan 8.290 nan 0.000 0.646 88 I N 2.716 123.262 120.570 -0.040 0.000 2.433 88 I HA 0.485 4.655 4.170 0.000 0.000 0.292 88 I C -1.881 174.347 176.117 0.185 0.000 1.001 88 I CA -2.261 59.069 61.300 0.050 0.000 1.119 88 I CB 2.834 40.842 38.000 0.014 0.000 1.289 88 I HN 0.369 nan 8.210 nan 0.000 0.438 89 P HA 0.105 nan 4.420 nan 0.000 0.280 89 P C -1.049 176.341 177.300 0.149 0.000 1.272 89 P CA -0.456 62.766 63.100 0.203 0.000 0.819 89 P CB 1.041 32.804 31.700 0.105 0.000 1.122 90 D N 0.254 120.749 120.400 0.158 0.000 2.399 90 D HA -0.072 4.568 4.640 0.000 0.000 0.241 90 D C 1.201 177.493 176.300 -0.014 0.000 1.133 90 D CA 0.118 54.167 54.000 0.082 0.000 0.890 90 D CB 0.936 41.798 40.800 0.102 0.000 1.201 90 D HN 0.323 nan 8.370 nan 0.000 0.432 91 E N 1.624 121.796 120.200 -0.047 0.000 2.169 91 E HA -0.259 4.091 4.350 0.000 0.000 0.202 91 E C 1.571 178.132 176.600 -0.065 0.000 1.016 91 E CA 2.521 58.881 56.400 -0.067 0.000 0.817 91 E CB -0.387 29.270 29.700 -0.072 0.000 0.736 91 E HN 0.610 nan 8.360 nan 0.000 0.462 92 T N -2.756 111.766 114.554 -0.053 0.000 3.098 92 T HA -0.086 4.264 4.350 0.000 0.000 0.266 92 T C 2.010 176.645 174.700 -0.109 0.000 1.145 92 T CA 0.856 62.919 62.100 -0.060 0.000 1.092 92 T CB -0.777 68.073 68.868 -0.031 0.000 0.908 92 T HN 0.206 nan 8.240 nan 0.000 0.526 93 c N 1.433 119.947 118.600 -0.144 0.000 2.514 93 c HA 0.341 4.911 4.570 0.000 0.000 0.271 93 c C 0.937 174.855 174.090 -0.288 0.000 1.399 93 c CA -0.154 56.024 56.329 -0.252 0.000 1.765 93 c CB -1.121 41.188 42.510 -0.335 0.000 1.893 93 c HN 0.691 nan 8.230 nan 0.000 0.531 94 N N 0.892 119.470 118.700 -0.203 0.000 2.976 94 N HA 0.079 4.819 4.740 0.000 0.000 0.249 94 N C -1.710 173.739 175.510 -0.103 0.000 1.258 94 N CA -0.041 52.894 53.050 -0.192 0.000 0.864 94 N CB 0.049 38.422 38.487 -0.190 0.000 1.551 94 N HN 0.386 nan 8.380 nan 0.000 0.607 95 N N 1.532 120.186 118.700 -0.077 0.000 2.479 95 N HA 0.022 4.762 4.740 0.000 0.000 0.257 95 N C -0.486 175.046 175.510 0.036 0.000 1.232 95 N CA -0.146 52.895 53.050 -0.015 0.000 0.920 95 N CB 0.804 39.282 38.487 -0.014 0.000 1.105 95 N HN 0.379 nan 8.380 nan 0.000 0.444 96 Y N 1.470 121.726 120.300 -0.074 0.000 2.712 96 Y HA -0.110 4.440 4.550 0.000 0.000 0.333 96 Y C 0.917 176.793 175.900 -0.040 0.000 1.225 96 Y CA 0.798 58.859 58.100 -0.065 0.000 1.499 96 Y CB 0.362 38.797 38.460 -0.041 0.000 1.288 96 Y HN 0.566 nan 8.280 nan 0.000 0.575 97 Q N 4.529 123.969 119.800 -0.600 0.000 2.126 97 Q HA 0.331 4.671 4.340 0.000 0.000 0.233 97 Q C 0.571 176.178 176.000 -0.655 0.000 0.788 97 Q CA 0.270 55.786 55.803 -0.478 0.000 0.968 97 Q CB 0.751 29.350 28.738 -0.231 0.000 1.163 97 Q HN 0.873 nan 8.270 nan 0.000 0.471 98 A N 2.490 124.577 122.820 -1.222 0.000 2.687 98 A HA -0.256 4.064 4.320 0.000 0.000 0.299 98 A C 0.082 177.499 177.584 -0.278 0.000 1.497 98 A CA 1.720 53.313 52.037 -0.740 0.000 0.751 98 A CB -1.956 16.735 19.000 -0.514 0.000 1.048 98 A HN 0.446 nan 8.150 nan 0.000 0.464 99 K N -1.034 119.244 120.400 -0.203 0.000 2.533 99 K HA 0.658 4.978 4.320 0.000 0.000 0.272 99 K C -1.669 174.907 176.600 -0.039 0.000 0.985 99 K CA -1.055 55.179 56.287 -0.089 0.000 0.876 99 K CB 1.302 33.751 32.500 -0.085 0.000 1.452 99 K HN 0.006 nan 8.250 nan 0.000 0.439 100 D N 2.291 122.688 120.400 -0.005 0.000 2.280 100 D HA 0.186 4.826 4.640 0.000 0.000 0.243 100 D C -0.596 175.705 176.300 0.002 0.000 1.129 100 D CA 0.059 54.067 54.000 0.014 0.000 0.848 100 D CB 1.454 42.271 40.800 0.029 0.000 1.107 100 D HN 0.355 nan 8.370 nan 0.000 0.471 101 Q N 1.202 121.004 119.800 0.002 0.000 2.433 101 Q HA 0.330 4.670 4.340 0.000 0.000 0.279 101 Q C -0.368 175.635 176.000 0.005 0.000 1.105 101 Q CA -1.005 54.800 55.803 0.003 0.000 0.815 101 Q CB 2.437 31.177 28.738 0.003 0.000 1.403 101 Q HN 0.274 nan 8.270 nan 0.000 0.435 102 E N 0.780 120.986 120.200 0.010 0.000 2.331 102 E HA 0.064 4.414 4.350 0.000 0.000 0.272 102 E C -0.610 175.998 176.600 0.014 0.000 1.036 102 E CA -0.191 56.215 56.400 0.009 0.000 0.864 102 E CB 1.574 31.281 29.700 0.012 0.000 1.035 102 E HN 0.556 nan 8.360 nan 0.000 0.408 103 c N 6.018 124.621 118.600 0.005 0.000 2.428 103 c HA 0.095 4.665 4.570 0.000 0.000 0.362 103 c C 0.237 174.347 174.090 0.033 0.000 1.114 103 c CA -0.583 55.750 56.329 0.007 0.000 1.473 103 c CB -1.887 40.611 42.510 -0.019 0.000 2.003 103 c HN 0.555 nan 8.230 nan 0.000 0.526 104 D N 3.568 124.002 120.400 0.058 0.000 2.440 104 D HA 0.163 4.803 4.640 0.000 0.000 0.258 104 D C 0.730 177.091 176.300 0.102 0.000 1.092 104 D CA -0.664 53.385 54.000 0.081 0.000 1.016 104 D CB 0.958 41.812 40.800 0.091 0.000 1.141 104 D HN 0.350 nan 8.370 nan 0.000 0.552 105 K N -0.490 119.981 120.400 0.119 0.000 2.074 105 K HA -0.200 4.120 4.320 0.000 0.000 0.209 105 K C 1.916 178.598 176.600 0.136 0.000 1.048 105 K CA 1.388 57.754 56.287 0.132 0.000 0.926 105 K CB -0.481 32.102 32.500 0.138 0.000 0.713 105 K HN 0.429 nan 8.250 nan 0.000 0.444 106 F N 1.540 121.498 119.950 0.013 0.000 2.171 106 F HA -0.173 4.354 4.527 0.000 0.000 0.300 106 F C 1.449 177.222 175.800 -0.045 0.000 1.090 106 F CA 1.445 59.436 58.000 -0.015 0.000 1.293 106 F CB -0.175 38.813 39.000 -0.019 0.000 1.013 106 F HN 0.113 nan 8.300 nan 0.000 0.486 107 N N 0.353 119.046 118.700 -0.011 0.000 2.550 107 N HA -0.105 4.635 4.740 0.000 0.000 0.186 107 N C 1.610 177.031 175.510 -0.148 0.000 1.110 107 N CA 0.680 53.660 53.050 -0.117 0.000 0.912 107 N CB -0.255 38.231 38.487 -0.002 0.000 0.968 107 N HN 0.579 nan 8.380 nan 0.000 0.448 108 Q N -0.991 118.740 119.800 -0.114 0.000 2.123 108 Q HA 0.078 4.418 4.340 0.000 0.000 0.196 108 Q C 0.105 175.910 176.000 -0.324 0.000 0.958 108 Q CA 0.596 56.345 55.803 -0.090 0.000 0.841 108 Q CB 0.561 29.345 28.738 0.078 0.000 0.915 108 Q HN 0.230 nan 8.270 nan 0.000 0.455 109 c N -0.185 118.158 118.600 -0.428 0.000 3.158 109 c HA 0.598 5.168 4.570 0.000 0.000 0.428 109 c C -0.419 173.395 174.090 -0.460 0.000 0.985 109 c CA -0.430 55.533 56.329 -0.610 0.000 1.240 109 c CB 0.552 42.322 42.510 -1.234 0.000 1.615 109 c HN 0.529 nan 8.230 nan 0.000 0.570 110 G N 2.699 111.146 108.800 -0.588 0.000 2.788 110 G HA2 0.895 4.855 3.960 0.000 0.000 0.293 110 G HA3 0.895 4.855 3.960 0.000 0.000 0.293 110 G C -1.060 173.629 174.900 -0.351 0.000 1.392 110 G CA -0.026 44.761 45.100 -0.522 0.000 0.810 110 G HN 0.958 nan 8.290 nan 0.000 0.508 111 T N -2.033 112.485 114.554 -0.061 0.000 2.830 111 T HA 0.437 4.787 4.350 0.000 0.000 0.322 111 T C -1.643 173.019 174.700 -0.063 0.000 1.501 111 T CA -0.245 61.817 62.100 -0.063 0.000 1.036 111 T CB 1.171 69.979 68.868 -0.100 0.000 1.379 111 T HN 0.793 nan 8.240 nan 0.000 0.493 112 c N 4.142 122.708 118.600 -0.057 0.000 3.414 112 c HA 0.334 4.904 4.570 0.000 0.000 0.208 112 c C 1.717 175.774 174.090 -0.054 0.000 1.422 112 c CA -1.048 55.230 56.329 -0.086 0.000 1.437 112 c CB -1.364 41.110 42.510 -0.060 0.000 1.850 112 c HN 0.931 nan 8.230 nan 0.000 0.481 113 N N 0.887 119.561 118.700 -0.044 0.000 2.609 113 N HA -0.073 4.667 4.740 0.000 0.000 0.190 113 N C 0.181 175.723 175.510 0.053 0.000 1.157 113 N CA 0.967 54.032 53.050 0.026 0.000 0.918 113 N CB 0.892 39.422 38.487 0.072 0.000 0.978 113 N HN 0.758 nan 8.380 nan 0.000 0.448 114 E N -0.891 119.341 120.200 0.054 0.000 2.388 114 E HA 0.007 4.357 4.350 0.000 0.000 0.281 114 E C -0.750 175.922 176.600 0.120 0.000 1.046 114 E CA -0.667 55.789 56.400 0.094 0.000 0.825 114 E CB 0.661 30.426 29.700 0.107 0.000 1.243 114 E HN -0.066 nan 8.360 nan 0.000 0.438 115 F N 3.183 123.137 119.950 0.007 0.000 2.147 115 F HA -0.243 4.284 4.527 0.000 0.000 0.301 115 F C 2.293 178.089 175.800 -0.008 0.000 1.084 115 F CA 2.381 60.378 58.000 -0.004 0.000 1.268 115 F CB 0.196 39.194 39.000 -0.003 0.000 1.009 115 F HN 0.494 nan 8.300 nan 0.000 0.486 116 K N 0.609 121.215 120.400 0.344 0.000 1.963 116 K HA -0.160 4.160 4.320 0.000 0.000 0.216 116 K C 0.377 177.064 176.600 0.145 0.000 1.045 116 K CA 1.248 57.671 56.287 0.227 0.000 0.954 116 K CB -0.474 32.110 32.500 0.140 0.000 0.732 116 K HN 0.045 nan 8.250 nan 0.000 0.442 117 E N 0.679 120.959 120.200 0.134 0.000 2.606 117 E HA -0.080 4.270 4.350 0.000 0.000 0.248 117 E C -0.950 175.636 176.600 -0.023 0.000 1.005 117 E CA 0.443 56.929 56.400 0.144 0.000 0.946 117 E CB 0.327 30.155 29.700 0.214 0.000 0.928 117 E HN 0.290 nan 8.360 nan 0.000 0.494 118 c N 5.185 123.750 118.600 -0.059 0.000 3.309 118 c HA 0.178 4.748 4.570 0.000 0.000 0.335 118 c C -0.418 173.587 174.090 -0.141 0.000 1.018 118 c CA -0.699 55.506 56.329 -0.207 0.000 1.326 118 c CB -0.186 42.142 42.510 -0.304 0.000 1.752 118 c HN 0.734 nan 8.230 nan 0.000 0.567 119 H N -0.001 119.152 119.070 0.139 0.000 2.907 119 H HA 0.858 5.414 4.556 0.000 0.000 0.361 119 H C -0.451 175.083 175.328 0.343 0.000 1.194 119 H CA -0.724 55.430 56.048 0.177 0.000 1.152 119 H CB 1.810 31.634 29.762 0.103 0.000 1.867 119 H HN 0.476 nan 8.280 nan 0.000 0.561 120 A N 2.001 125.077 122.820 0.427 0.000 2.309 120 A HA 0.413 4.733 4.320 0.000 0.000 0.298 120 A C 0.101 177.828 177.584 0.238 0.000 1.165 120 A CA -0.790 51.421 52.037 0.289 0.000 0.821 120 A CB 0.147 19.292 19.000 0.242 0.000 1.102 120 A HN 0.500 nan 8.150 nan 0.000 0.500 121 I N 3.649 124.310 120.570 0.152 0.000 2.416 121 I HA 0.149 4.319 4.170 0.000 0.000 0.288 121 I C 1.570 177.859 176.117 0.286 0.000 1.051 121 I CA -0.008 61.406 61.300 0.190 0.000 1.375 121 I CB 0.834 38.911 38.000 0.128 0.000 1.407 121 I HN 0.937 nan 8.210 nan 0.000 0.516 122 R N 4.140 124.772 120.500 0.220 0.000 2.300 122 R HA 0.069 4.409 4.340 0.000 0.000 0.199 122 R C -0.271 176.078 176.300 0.081 0.000 0.920 122 R CA 0.191 56.394 56.100 0.172 0.000 1.046 122 R CB -0.138 30.217 30.300 0.091 0.000 0.984 122 R HN 0.577 nan 8.270 nan 0.000 0.493 123 N N 0.687 119.456 118.700 0.115 0.000 2.549 123 N HA 0.213 4.953 4.740 0.000 0.000 0.281 123 N C -1.693 173.855 175.510 0.065 0.000 1.084 123 N CA -0.780 52.250 53.050 -0.033 0.000 0.862 123 N CB 0.865 39.339 38.487 -0.022 0.000 1.333 123 N HN 0.212 nan 8.380 nan 0.000 0.523 124 Y N -1.085 119.191 120.300 -0.041 0.000 2.638 124 Y HA 0.579 5.129 4.550 0.000 0.000 0.335 124 Y C -0.533 175.311 175.900 -0.094 0.000 1.155 124 Y CA -1.216 56.855 58.100 -0.048 0.000 1.046 124 Y CB 0.373 38.817 38.460 -0.027 0.000 1.303 124 Y HN 0.102 nan 8.280 nan 0.000 0.460 125 T N 3.229 117.806 114.554 0.039 0.000 2.901 125 T HA 0.436 4.786 4.350 0.000 0.000 0.301 125 T C -0.517 174.117 174.700 -0.109 0.000 1.012 125 T CA -0.051 61.950 62.100 -0.164 0.000 1.135 125 T CB 0.166 68.897 68.868 -0.229 0.000 0.936 125 T HN 0.532 nan 8.240 nan 0.000 0.539 126 L N 3.159 124.201 121.223 -0.300 0.000 2.372 126 L HA 0.418 4.758 4.340 0.000 0.000 0.274 126 L C -0.922 175.763 176.870 -0.309 0.000 0.988 126 L CA -0.862 53.877 54.840 -0.167 0.000 0.833 126 L CB 1.359 43.317 42.059 -0.169 0.000 1.236 126 L HN 0.715 nan 8.230 nan 0.000 0.410 127 W N 3.855 125.132 121.300 -0.037 0.000 2.287 127 W HA 0.508 5.168 4.660 0.000 0.000 0.313 127 W C 0.387 176.868 176.519 -0.064 0.000 1.267 127 W CA -0.225 57.090 57.345 -0.049 0.000 1.201 127 W CB 0.805 30.238 29.460 -0.045 0.000 1.196 127 W HN 0.290 nan 8.180 nan 0.000 0.536 128 R N 1.348 121.929 120.500 0.135 0.000 2.832 128 R HA 0.772 5.112 4.340 0.000 0.000 0.271 128 R C -1.189 175.189 176.300 0.129 0.000 0.996 128 R CA -1.142 54.992 56.100 0.056 0.000 0.977 128 R CB 2.181 32.450 30.300 -0.053 0.000 1.168 128 R HN 0.230 nan 8.270 nan 0.000 0.482 129 V N 0.662 120.656 119.914 0.134 0.000 2.769 129 V HA 0.445 4.565 4.120 0.000 0.000 0.312 129 V C 0.581 176.870 176.094 0.325 0.000 1.061 129 V CA -0.313 62.133 62.300 0.243 0.000 0.931 129 V CB 1.905 33.931 31.823 0.339 0.000 1.010 129 V HN 1.039 nan 8.190 nan 0.000 0.433 130 G N 1.677 110.674 108.800 0.329 0.000 2.568 130 G HA2 0.109 4.069 3.960 0.000 0.000 0.212 130 G HA3 0.109 4.069 3.960 0.000 0.000 0.212 130 G C -0.129 175.039 174.900 0.447 0.000 1.821 130 G CA -0.010 45.333 45.100 0.405 0.000 0.904 130 G HN 0.632 nan 8.290 nan 0.000 0.566 131 D N 0.342 120.868 120.400 0.210 0.000 2.372 131 D HA 0.490 5.130 4.640 0.000 0.000 0.243 131 D C -0.692 175.655 176.300 0.078 0.000 1.121 131 D CA 0.481 54.512 54.000 0.052 0.000 0.898 131 D CB 1.011 41.824 40.800 0.022 0.000 1.202 131 D HN 0.428 nan 8.370 nan 0.000 0.428 132 Y N -1.823 118.324 120.300 -0.256 0.000 2.521 132 Y HA 0.661 5.211 4.550 0.000 0.000 0.332 132 Y C -0.258 175.268 175.900 -0.624 0.000 1.121 132 Y CA -1.087 56.705 58.100 -0.514 0.000 1.037 132 Y CB 1.175 39.453 38.460 -0.304 0.000 1.330 132 Y HN 0.516 nan 8.280 nan 0.000 0.452 133 G N 0.582 108.778 108.800 -1.008 0.000 2.500 133 G HA2 0.597 4.557 3.960 0.000 0.000 0.299 133 G HA3 0.597 4.557 3.960 0.000 0.000 0.299 133 G C -1.748 172.689 174.900 -0.771 0.000 1.242 133 G CA -0.851 43.794 45.100 -0.758 0.000 0.859 133 G HN 0.745 nan 8.290 nan 0.000 0.481 134 S N -0.817 114.691 115.700 -0.320 0.000 2.634 134 S HA 0.898 5.368 4.470 0.000 0.000 0.296 134 S C -0.586 174.077 174.600 0.105 0.000 1.104 134 S CA -0.428 57.710 58.200 -0.103 0.000 0.920 134 S CB 1.706 64.925 63.200 0.032 0.000 1.111 134 S HN 1.377 nan 8.310 nan 0.000 0.493 135 L N -1.029 120.264 121.223 0.117 0.000 2.892 135 L HA 0.956 5.296 4.340 0.000 0.000 0.269 135 L C -1.512 175.402 176.870 0.073 0.000 1.058 135 L CA -0.857 54.054 54.840 0.118 0.000 0.923 135 L CB 1.610 43.754 42.059 0.141 0.000 1.518 135 L HN 0.836 nan 8.230 nan 0.000 0.402 136 S N -0.846 114.887 115.700 0.054 0.000 2.543 136 S HA 0.870 5.340 4.470 0.000 0.000 0.274 136 S C -0.384 174.233 174.600 0.029 0.000 1.149 136 S CA -0.023 58.200 58.200 0.040 0.000 0.866 136 S CB 1.137 64.383 63.200 0.077 0.000 1.111 136 S HN 2.610 nan 8.310 nan 0.000 0.457 137 G N 1.566 110.380 108.800 0.024 0.000 2.784 137 G HA2 -0.020 3.940 3.960 0.000 0.000 0.686 137 G HA3 -0.020 3.940 3.960 0.000 0.000 0.686 137 G C 0.067 175.013 174.900 0.076 0.000 1.156 137 G CA -0.020 45.111 45.100 0.052 0.000 0.757 137 G HN 1.061 nan 8.290 nan 0.000 0.642 138 R N 0.769 121.367 120.500 0.163 0.000 2.133 138 R HA -0.226 4.114 4.340 0.000 0.000 0.245 138 R C 2.287 178.652 176.300 0.108 0.000 1.137 138 R CA 2.883 59.147 56.100 0.273 0.000 0.947 138 R CB -0.246 30.168 30.300 0.189 0.000 0.865 138 R HN 0.650 nan 8.270 nan 0.000 0.437 139 E N 0.289 120.498 120.200 0.015 0.000 2.072 139 E HA -0.128 4.222 4.350 0.000 0.000 0.191 139 E C 1.979 178.549 176.600 -0.049 0.000 0.985 139 E CA 1.370 57.740 56.400 -0.050 0.000 0.801 139 E CB -0.004 29.669 29.700 -0.046 0.000 0.750 139 E HN 0.332 nan 8.360 nan 0.000 0.452 140 K N -0.012 120.375 120.400 -0.022 0.000 2.025 140 K HA -0.021 4.299 4.320 0.000 0.000 0.207 140 K C 2.257 178.830 176.600 -0.046 0.000 1.049 140 K CA 1.085 57.351 56.287 -0.034 0.000 0.933 140 K CB -0.261 32.228 32.500 -0.018 0.000 0.714 140 K HN 0.186 nan 8.250 nan 0.000 0.438 141 M N 0.669 120.251 119.600 -0.030 0.000 2.082 141 M HA -0.211 4.270 4.480 0.000 0.000 0.258 141 M C 2.447 178.765 176.300 0.031 0.000 1.071 141 M CA 1.857 57.132 55.300 -0.041 0.000 1.103 141 M CB -0.413 32.094 32.600 -0.155 0.000 1.307 141 M HN 0.120 nan 8.290 nan 0.000 0.409 142 M N -0.351 119.243 119.600 -0.009 0.000 2.108 142 M HA -0.240 4.240 4.480 0.000 0.000 0.257 142 M C 2.422 178.713 176.300 -0.014 0.000 1.071 142 M CA 1.920 57.057 55.300 -0.272 0.000 1.093 142 M CB -0.854 31.285 32.600 -0.769 0.000 1.345 142 M HN 0.445 nan 8.290 nan 0.000 0.403 143 A N 0.109 122.911 122.820 -0.030 0.000 1.855 143 A HA -0.205 4.115 4.320 0.000 0.000 0.215 143 A C 1.963 179.584 177.584 0.061 0.000 1.191 143 A CA 2.085 54.138 52.037 0.026 0.000 0.613 143 A CB -0.702 18.280 19.000 -0.030 0.000 0.829 143 A HN 0.486 nan 8.150 nan 0.000 0.442 144 E N 0.113 120.291 120.200 -0.037 0.000 2.106 144 E HA -0.107 4.243 4.350 0.000 0.000 0.192 144 E C 1.693 178.290 176.600 -0.005 0.000 0.984 144 E CA 1.274 57.586 56.400 -0.148 0.000 0.806 144 E CB -0.352 29.099 29.700 -0.415 0.000 0.750 144 E HN 0.636 nan 8.360 nan 0.000 0.458 145 I N -0.173 120.505 120.570 0.179 0.000 2.202 145 I HA -0.236 3.934 4.170 0.000 0.000 0.242 145 I C 2.064 178.538 176.117 0.594 0.000 1.091 145 I CA 1.235 62.774 61.300 0.399 0.000 1.368 145 I CB -0.377 37.986 38.000 0.605 0.000 1.058 145 I HN 0.218 nan 8.210 nan 0.000 0.410 146 Y N 1.531 122.048 120.300 0.361 0.000 2.333 146 Y HA -0.218 4.332 4.550 0.000 0.000 0.290 146 Y C 2.243 178.155 175.900 0.021 0.000 1.144 146 Y CA 1.268 59.373 58.100 0.008 0.000 1.228 146 Y CB -0.117 38.288 38.460 -0.092 0.000 0.985 146 Y HN 0.125 nan 8.280 nan 0.000 0.542 147 A N -0.608 122.210 122.820 -0.004 0.000 1.973 147 A HA 0.071 4.392 4.320 0.000 0.000 0.210 147 A C 1.758 179.306 177.584 -0.060 0.000 1.200 147 A CA 0.991 52.957 52.037 -0.119 0.000 0.707 147 A CB -0.061 18.905 19.000 -0.056 0.000 0.862 147 A HN 0.476 nan 8.150 nan 0.000 0.461 148 N N -1.173 117.501 118.700 -0.044 0.000 2.382 148 N HA 0.341 5.081 4.740 0.000 0.000 0.200 148 N C 0.767 176.150 175.510 -0.212 0.000 1.122 148 N CA 1.182 54.163 53.050 -0.115 0.000 0.870 148 N CB 1.331 39.740 38.487 -0.130 0.000 1.176 148 N HN 0.583 nan 8.380 nan 0.000 0.474 149 G N 0.624 109.328 108.800 -0.159 0.000 2.347 149 G HA2 -0.014 3.946 3.960 0.000 0.000 0.341 149 G HA3 -0.014 3.946 3.960 0.000 0.000 0.341 149 G C -3.187 171.658 174.900 -0.092 0.000 1.287 149 G CA -1.075 43.773 45.100 -0.420 0.000 0.984 149 G HN -0.175 nan 8.290 nan 0.000 0.526 150 P HA 0.356 nan 4.420 nan 0.000 0.265 150 P C 0.249 177.620 177.300 0.120 0.000 1.187 150 P CA 0.207 63.374 63.100 0.112 0.000 0.766 150 P CB 0.368 32.131 31.700 0.105 0.000 0.820 151 I N -1.588 119.061 120.570 0.131 0.000 3.133 151 I HA 0.676 4.846 4.170 0.000 0.000 0.311 151 I C -0.418 175.770 176.117 0.118 0.000 1.072 151 I CA -1.041 60.342 61.300 0.138 0.000 1.015 151 I CB 2.265 40.310 38.000 0.075 0.000 1.233 151 I HN 0.094 nan 8.210 nan 0.000 0.473 152 S N 1.687 117.482 115.700 0.159 0.000 2.456 152 S HA 0.653 5.123 4.470 0.000 0.000 0.316 152 S C -0.751 173.841 174.600 -0.014 0.000 1.089 152 S CA -0.370 57.882 58.200 0.087 0.000 1.101 152 S CB 0.198 63.531 63.200 0.222 0.000 0.995 152 S HN 0.685 nan 8.310 nan 0.000 0.468 153 c N 3.275 121.820 118.600 -0.092 0.000 2.779 153 c HA 0.893 5.463 4.570 0.000 0.000 0.314 153 c C 1.065 175.081 174.090 -0.123 0.000 1.231 153 c CA -0.921 55.334 56.329 -0.123 0.000 1.652 153 c CB 1.067 43.473 42.510 -0.174 0.000 2.198 153 c HN 0.966 nan 8.230 nan 0.000 0.483 154 G N 0.270 109.027 108.800 -0.071 0.000 2.451 154 G HA2 0.710 4.670 3.960 0.000 0.000 0.303 154 G HA3 0.710 4.670 3.960 0.000 0.000 0.303 154 G C -1.089 173.771 174.900 -0.066 0.000 1.166 154 G CA -0.166 44.907 45.100 -0.046 0.000 0.884 154 G HN 0.799 nan 8.290 nan 0.000 0.514 155 I N -0.132 120.403 120.570 -0.058 0.000 3.004 155 I HA 0.384 4.554 4.170 0.000 0.000 0.305 155 I C -1.032 175.060 176.117 -0.041 0.000 1.312 155 I CA -1.128 60.144 61.300 -0.048 0.000 0.992 155 I CB 2.453 40.412 38.000 -0.069 0.000 1.282 155 I HN 0.500 nan 8.210 nan 0.000 0.449 156 M N 5.514 125.074 119.600 -0.066 0.000 2.080 156 M HA 0.477 4.957 4.480 0.000 0.000 0.350 156 M C -0.562 175.692 176.300 -0.077 0.000 1.143 156 M CA -0.520 54.685 55.300 -0.159 0.000 1.064 156 M CB 0.801 33.280 32.600 -0.201 0.000 1.429 156 M HN 0.650 nan 8.290 nan 0.000 0.418 157 A N 4.295 127.094 122.820 -0.035 0.000 2.444 157 A HA 0.410 4.730 4.320 0.000 0.000 0.287 157 A C 0.512 178.127 177.584 0.050 0.000 1.195 157 A CA -0.188 51.875 52.037 0.043 0.000 0.858 157 A CB -0.455 18.590 19.000 0.076 0.000 1.117 157 A HN 0.841 nan 8.150 nan 0.000 0.521 158 T N -0.605 114.004 114.554 0.092 0.000 2.884 158 T HA 0.357 4.707 4.350 0.000 0.000 0.277 158 T C 0.898 175.685 174.700 0.146 0.000 0.976 158 T CA -0.100 62.071 62.100 0.119 0.000 0.956 158 T CB 0.990 69.948 68.868 0.151 0.000 1.113 158 T HN 0.578 nan 8.240 nan 0.000 0.554 159 E N -0.476 119.806 120.200 0.137 0.000 2.107 159 E HA -0.099 4.251 4.350 0.000 0.000 0.191 159 E C 2.320 179.031 176.600 0.186 0.000 0.982 159 E CA 0.399 56.875 56.400 0.126 0.000 0.809 159 E CB 0.001 29.761 29.700 0.101 0.000 0.756 159 E HN 0.534 nan 8.360 nan 0.000 0.459 160 R N 0.669 121.307 120.500 0.229 0.000 2.092 160 R HA -0.075 4.265 4.340 0.000 0.000 0.231 160 R C 2.484 179.023 176.300 0.399 0.000 1.119 160 R CA 0.557 56.841 56.100 0.306 0.000 0.970 160 R CB -0.240 30.260 30.300 0.333 0.000 0.864 160 R HN 0.252 nan 8.270 nan 0.000 0.440 161 L N 0.496 121.918 121.223 0.332 0.000 2.083 161 L HA -0.104 4.236 4.340 0.000 0.000 0.209 161 L C 2.137 179.353 176.870 0.578 0.000 1.083 161 L CA 1.649 56.620 54.840 0.219 0.000 0.752 161 L CB -0.589 41.493 42.059 0.039 0.000 0.899 161 L HN 0.233 nan 8.230 nan 0.000 0.433 162 A N -0.546 122.567 122.820 0.488 0.000 2.125 162 A HA -0.207 4.113 4.320 0.000 0.000 0.219 162 A C 1.708 179.643 177.584 0.585 0.000 1.156 162 A CA 1.620 53.965 52.037 0.513 0.000 0.671 162 A CB -0.637 18.423 19.000 0.100 0.000 0.794 162 A HN 0.654 nan 8.150 nan 0.000 0.459 163 N N -2.069 116.895 118.700 0.440 0.000 2.236 163 N HA 0.091 4.831 4.740 0.000 0.000 0.196 163 N C -0.223 175.446 175.510 0.265 0.000 1.114 163 N CA -0.393 52.842 53.050 0.308 0.000 0.859 163 N CB 0.171 38.785 38.487 0.212 0.000 0.982 163 N HN 0.557 nan 8.380 nan 0.000 0.493 164 Y N 2.261 122.675 120.300 0.191 0.000 2.811 164 Y HA -0.118 4.432 4.550 0.000 0.000 0.334 164 Y C 1.146 176.865 175.900 -0.302 0.000 1.247 164 Y CA 0.520 58.612 58.100 -0.012 0.000 1.526 164 Y CB 0.621 39.035 38.460 -0.077 0.000 1.284 164 Y HN -0.032 nan 8.280 nan 0.000 0.586 165 T N 1.816 115.884 114.554 -0.812 0.000 3.262 165 T HA 0.590 4.940 4.350 0.000 0.000 0.300 165 T C 0.114 174.324 174.700 -0.816 0.000 0.959 165 T CA 0.062 61.721 62.100 -0.735 0.000 0.936 165 T CB -0.471 68.195 68.868 -0.336 0.000 1.169 165 T HN 1.403 nan 8.240 nan 0.000 0.532 166 G N -0.831 107.172 108.800 -1.327 0.000 2.333 166 G HA2 0.539 4.499 3.960 0.000 0.000 0.330 166 G HA3 0.539 4.499 3.960 0.000 0.000 0.330 166 G C -0.095 174.647 174.900 -0.263 0.000 1.465 166 G CA 0.019 44.706 45.100 -0.688 0.000 0.996 166 G HN 1.772 nan 8.290 nan 0.000 0.655 167 G N -1.252 107.523 108.800 -0.041 0.000 2.707 167 G HA2 0.228 4.188 3.960 0.000 0.000 0.686 167 G HA3 0.228 4.188 3.960 0.000 0.000 0.686 167 G C -0.106 174.881 174.900 0.146 0.000 1.315 167 G CA -0.269 44.855 45.100 0.041 0.000 0.832 167 G HN 1.543 nan 8.290 nan 0.000 0.573 168 I N 1.484 122.054 120.570 0.000 0.000 2.406 168 I HA 0.168 4.338 4.170 0.000 0.000 0.293 168 I C 0.669 176.801 176.117 0.024 0.000 1.101 168 I CA -0.275 60.990 61.300 -0.058 0.000 1.334 168 I CB 0.174 38.083 38.000 -0.152 0.000 1.421 168 I HN 0.483 nan 8.210 nan 0.000 0.513 169 Y N 6.466 126.744 120.300 -0.036 0.000 2.411 169 Y HA 0.460 5.010 4.550 0.000 0.000 0.333 169 Y C 0.250 176.122 175.900 -0.047 0.000 1.186 169 Y CA -0.240 57.838 58.100 -0.037 0.000 1.381 169 Y CB 0.884 39.219 38.460 -0.208 0.000 1.273 169 Y HN 0.629 nan 8.280 nan 0.000 0.546 170 A N 5.466 127.965 122.820 -0.536 0.000 2.500 170 A HA 0.427 4.747 4.320 0.000 0.000 0.291 170 A C -1.464 176.053 177.584 -0.112 0.000 1.048 170 A CA -0.719 51.231 52.037 -0.145 0.000 0.791 170 A CB 0.984 19.861 19.000 -0.204 0.000 1.309 170 A HN 0.727 nan 8.150 nan 0.000 0.397 171 E N 2.482 122.803 120.200 0.202 0.000 2.255 171 E HA 0.425 4.775 4.350 0.000 0.000 0.256 171 E C -1.573 175.187 176.600 0.267 0.000 0.887 171 E CA -0.562 55.978 56.400 0.235 0.000 0.782 171 E CB 1.046 30.925 29.700 0.300 0.000 1.214 171 E HN 0.691 nan 8.360 nan 0.000 0.417 172 Y N 3.984 124.377 120.300 0.155 0.000 2.511 172 Y HA 0.100 4.651 4.550 0.000 0.000 0.332 172 Y C -0.569 175.283 175.900 -0.080 0.000 1.177 172 Y CA 0.703 58.676 58.100 -0.212 0.000 1.422 172 Y CB 0.652 38.977 38.460 -0.226 0.000 1.271 172 Y HN 0.458 nan 8.280 nan 0.000 0.550 173 Q N 4.979 124.226 119.800 -0.923 0.000 2.268 173 Q HA 0.078 4.418 4.340 0.000 0.000 0.266 173 Q C -0.400 175.127 176.000 -0.788 0.000 1.006 173 Q CA -0.318 55.158 55.803 -0.544 0.000 0.824 173 Q CB 1.777 30.396 28.738 -0.198 0.000 1.306 173 Q HN 0.952 nan 8.270 nan 0.000 0.424 174 D N 0.070 120.199 120.400 -0.453 0.000 2.347 174 D HA -0.031 4.609 4.640 0.000 0.000 0.213 174 D C -0.289 175.941 176.300 -0.117 0.000 0.985 174 D CA 0.735 54.585 54.000 -0.249 0.000 0.879 174 D CB 0.601 41.426 40.800 0.043 0.000 0.919 174 D HN 0.213 nan 8.370 nan 0.000 0.526 175 T N 0.018 114.524 114.554 -0.079 0.000 3.050 175 T HA 0.380 4.730 4.350 0.000 0.000 0.310 175 T C -0.921 173.819 174.700 0.067 0.000 0.978 175 T CA -0.787 61.312 62.100 -0.002 0.000 1.013 175 T CB 1.540 70.416 68.868 0.015 0.000 1.000 175 T HN 0.172 nan 8.240 nan 0.000 0.447 176 T N 1.293 115.891 114.554 0.074 0.000 2.824 176 T HA 0.760 5.110 4.350 0.000 0.000 0.280 176 T C -0.936 173.888 174.700 0.206 0.000 0.995 176 T CA -0.897 61.276 62.100 0.120 0.000 1.009 176 T CB 0.913 69.795 68.868 0.025 0.000 0.955 176 T HN 0.556 nan 8.240 nan 0.000 0.452 177 Y N 1.662 121.972 120.300 0.016 0.000 2.354 177 Y HA 0.642 5.192 4.550 0.000 0.000 0.330 177 Y C -0.787 175.139 175.900 0.042 0.000 1.011 177 Y CA -2.654 55.460 58.100 0.023 0.000 1.099 177 Y CB 0.403 38.875 38.460 0.020 0.000 1.179 177 Y HN 0.478 nan 8.280 nan 0.000 0.442 178 I N 4.851 125.403 120.570 -0.031 0.000 2.752 178 I HA -0.025 4.145 4.170 0.000 0.000 0.289 178 I C 0.420 176.507 176.117 -0.050 0.000 1.197 178 I CA 0.472 61.739 61.300 -0.054 0.000 1.432 178 I CB 0.083 38.100 38.000 0.028 0.000 1.359 178 I HN 0.958 nan 8.210 nan 0.000 0.571 179 N N 4.208 122.871 118.700 -0.062 0.000 2.039 179 N HA 0.035 4.775 4.740 0.000 0.000 0.228 179 N C -0.306 175.299 175.510 0.157 0.000 1.369 179 N CA -0.318 52.752 53.050 0.034 0.000 0.806 179 N CB 0.140 38.611 38.487 -0.028 0.000 1.190 179 N HN 0.665 nan 8.380 nan 0.000 0.506 180 H N -0.491 118.579 119.070 -0.000 0.000 3.046 180 H HA 0.686 5.242 4.556 0.000 0.000 0.363 180 H C -1.823 173.490 175.328 -0.025 0.000 1.203 180 H CA -0.605 55.450 56.048 0.011 0.000 1.169 180 H CB 1.917 31.669 29.762 -0.016 0.000 1.851 180 H HN -0.113 nan 8.280 nan 0.000 0.546 181 V N 4.118 123.761 119.914 -0.452 0.000 2.555 181 V HA 0.648 4.768 4.120 0.000 0.000 0.302 181 V C -0.395 175.270 176.094 -0.716 0.000 1.038 181 V CA -0.766 61.300 62.300 -0.389 0.000 0.887 181 V CB 1.389 33.123 31.823 -0.147 0.000 0.991 181 V HN 0.570 nan 8.190 nan 0.000 0.434 182 V N 2.543 122.154 119.914 -0.505 0.000 3.102 182 V HA 0.678 4.798 4.120 0.000 0.000 0.312 182 V C -0.294 175.619 176.094 -0.301 0.000 1.135 182 V CA -0.328 61.680 62.300 -0.486 0.000 1.022 182 V CB 2.849 34.397 31.823 -0.459 0.000 1.056 182 V HN 0.946 nan 8.190 nan 0.000 0.436 183 S N 2.224 117.748 115.700 -0.293 0.000 2.437 183 S HA 0.604 5.074 4.470 0.000 0.000 0.305 183 S C -0.928 173.590 174.600 -0.137 0.000 1.109 183 S CA -0.375 57.716 58.200 -0.181 0.000 1.099 183 S CB 1.352 64.451 63.200 -0.168 0.000 1.004 183 S HN 1.065 nan 8.310 nan 0.000 0.475 184 V N 4.769 124.658 119.914 -0.043 0.000 2.427 184 V HA 0.855 4.975 4.120 0.000 0.000 0.286 184 V C 0.369 176.598 176.094 0.225 0.000 1.034 184 V CA 0.027 62.365 62.300 0.064 0.000 0.893 184 V CB 0.997 32.799 31.823 -0.036 0.000 0.982 184 V HN 1.094 nan 8.190 nan 0.000 0.452 185 A N 4.494 127.540 122.820 0.377 0.000 2.606 185 A HA 0.884 5.204 4.320 0.000 0.000 0.290 185 A C 0.688 178.627 177.584 0.591 0.000 1.174 185 A CA 0.382 52.731 52.037 0.520 0.000 0.958 185 A CB -0.409 18.933 19.000 0.570 0.000 1.194 185 A HN 2.087 nan 8.150 nan 0.000 0.526 186 G N -1.095 108.072 108.800 0.612 0.000 2.356 186 G HA2 0.418 4.378 3.960 0.000 0.000 0.288 186 G HA3 0.418 4.378 3.960 0.000 0.000 0.288 186 G C -1.310 173.988 174.900 0.663 0.000 1.302 186 G CA -0.009 45.379 45.100 0.479 0.000 0.887 186 G HN 1.470 nan 8.290 nan 0.000 0.521 187 W N -1.482 119.947 121.300 0.215 0.000 3.005 187 W HA 0.865 5.525 4.660 0.000 0.000 0.343 187 W C -0.009 176.342 176.519 -0.280 0.000 1.243 187 W CA -0.820 56.502 57.345 -0.038 0.000 1.186 187 W CB 1.066 30.415 29.460 -0.185 0.000 1.453 187 W HN 1.754 nan 8.180 nan 0.000 0.575 188 G N 0.362 108.817 108.800 -0.575 0.000 2.608 188 G HA2 0.681 4.641 3.960 0.000 0.000 0.291 188 G HA3 0.681 4.641 3.960 0.000 0.000 0.291 188 G C -2.321 172.068 174.900 -0.851 0.000 1.425 188 G CA -1.154 43.504 45.100 -0.737 0.000 0.787 188 G HN 0.709 nan 8.290 nan 0.000 0.484 189 I N 0.679 121.055 120.570 -0.323 0.000 2.509 189 I HA 0.594 4.764 4.170 0.000 0.000 0.293 189 I C -0.475 175.716 176.117 0.123 0.000 1.020 189 I CA -0.867 60.385 61.300 -0.080 0.000 1.088 189 I CB 2.227 40.209 38.000 -0.029 0.000 1.267 189 I HN 0.440 nan 8.210 nan 0.000 0.430 190 S N 5.516 121.354 115.700 0.229 0.000 2.721 190 S HA 0.294 4.764 4.470 0.000 0.000 0.264 190 S C -0.746 173.926 174.600 0.120 0.000 1.161 190 S CA -0.507 57.810 58.200 0.195 0.000 1.113 190 S CB 0.190 63.542 63.200 0.254 0.000 1.079 190 S HN 0.769 nan 8.310 nan 0.000 0.479 191 D N 3.404 123.850 120.400 0.077 0.000 2.809 191 D HA -0.147 4.493 4.640 0.000 0.000 0.234 191 D C 0.926 177.261 176.300 0.058 0.000 1.111 191 D CA 1.263 55.296 54.000 0.056 0.000 0.726 191 D CB -1.630 39.200 40.800 0.050 0.000 1.089 191 D HN 1.464 nan 8.370 nan 0.000 0.436 192 G N -0.912 107.920 108.800 0.054 0.000 2.184 192 G HA2 -0.324 3.636 3.960 0.000 0.000 0.264 192 G HA3 -0.324 3.636 3.960 0.000 0.000 0.264 192 G C 0.384 175.323 174.900 0.066 0.000 0.975 192 G CA 0.799 45.926 45.100 0.046 0.000 0.642 192 G HN 0.590 nan 8.290 nan 0.000 0.536 193 T N 0.680 115.292 114.554 0.097 0.000 2.758 193 T HA 0.536 4.886 4.350 0.000 0.000 0.285 193 T C -0.108 174.658 174.700 0.111 0.000 0.981 193 T CA -0.218 61.959 62.100 0.128 0.000 0.965 193 T CB 2.262 71.215 68.868 0.141 0.000 0.927 193 T HN 0.446 nan 8.240 nan 0.000 0.448 194 E N 3.156 123.372 120.200 0.027 0.000 2.249 194 E HA 0.446 4.796 4.350 0.000 0.000 0.280 194 E C -1.245 175.283 176.600 -0.119 0.000 1.016 194 E CA -0.745 55.579 56.400 -0.127 0.000 0.830 194 E CB 0.695 30.283 29.700 -0.186 0.000 1.081 194 E HN 0.719 nan 8.360 nan 0.000 0.395 195 Y N 0.711 120.932 120.300 -0.131 0.000 2.615 195 Y HA 0.561 5.111 4.550 0.000 0.000 0.341 195 Y C -1.592 174.262 175.900 -0.077 0.000 1.089 195 Y CA -1.663 56.357 58.100 -0.133 0.000 1.049 195 Y CB 0.573 39.035 38.460 0.003 0.000 1.296 195 Y HN 0.409 nan 8.280 nan 0.000 0.470 196 W N 2.287 123.820 121.300 0.388 0.000 2.365 196 W HA 0.659 5.319 4.660 0.000 0.000 0.316 196 W C -0.719 176.059 176.519 0.431 0.000 1.164 196 W CA -0.689 56.867 57.345 0.353 0.000 1.204 196 W CB 1.287 30.890 29.460 0.240 0.000 1.213 196 W HN 0.333 nan 8.180 nan 0.000 0.539 197 I N 4.802 125.782 120.570 0.684 0.000 2.312 197 I HA 0.234 4.404 4.170 0.000 0.000 0.291 197 I C -0.113 176.309 176.117 0.509 0.000 1.031 197 I CA -0.708 60.938 61.300 0.577 0.000 1.293 197 I CB 0.300 38.602 38.000 0.503 0.000 1.403 197 I HN 0.139 nan 8.210 nan 0.000 0.484 198 V N 6.742 126.894 119.914 0.396 0.000 2.735 198 V HA 0.568 4.688 4.120 0.000 0.000 0.310 198 V C -0.519 175.467 176.094 -0.179 0.000 1.061 198 V CA -0.805 61.569 62.300 0.123 0.000 0.913 198 V CB 1.976 33.826 31.823 0.045 0.000 1.005 198 V HN 0.869 nan 8.190 nan 0.000 0.428 199 R N 4.597 124.665 120.500 -0.721 0.000 2.229 199 R HA 0.453 4.793 4.340 0.000 0.000 0.328 199 R C -0.641 175.193 176.300 -0.777 0.000 1.009 199 R CA -0.382 54.851 56.100 -1.444 0.000 0.864 199 R CB 0.950 30.216 30.300 -1.724 0.000 1.085 199 R HN 0.909 nan 8.270 nan 0.000 0.453 200 N N 1.065 119.378 118.700 -0.646 0.000 2.485 200 N HA 0.175 4.915 4.740 0.000 0.000 0.280 200 N C -0.674 174.514 175.510 -0.537 0.000 1.205 200 N CA -0.546 52.139 53.050 -0.608 0.000 0.959 200 N CB 1.869 39.915 38.487 -0.735 0.000 1.206 200 N HN 0.654 nan 8.380 nan 0.000 0.545 201 S N -0.103 115.231 115.700 -0.611 0.000 2.581 201 S HA 0.263 4.733 4.470 0.000 0.000 0.245 201 S C -0.209 174.213 174.600 -0.297 0.000 1.115 201 S CA -0.666 57.270 58.200 -0.441 0.000 1.093 201 S CB -0.492 62.406 63.200 -0.503 0.000 0.853 201 S HN 0.538 nan 8.310 nan 0.000 0.479 202 W N 2.077 123.171 121.300 -0.343 0.000 3.123 202 W HA 0.584 5.244 4.660 0.000 0.000 0.383 202 W C 1.076 177.562 176.519 -0.055 0.000 1.102 202 W CA -0.391 56.770 57.345 -0.305 0.000 1.865 202 W CB -0.490 28.686 29.460 -0.473 0.000 1.111 202 W HN 0.711 nan 8.180 nan 0.000 0.621 203 G N 0.975 109.876 108.800 0.168 0.000 2.692 203 G HA2 -0.247 3.713 3.960 0.000 0.000 0.686 203 G HA3 -0.247 3.713 3.960 0.000 0.000 0.686 203 G C 0.616 175.670 174.900 0.257 0.000 1.243 203 G CA -0.173 45.036 45.100 0.182 0.000 0.782 203 G HN 0.077 nan 8.290 nan 0.000 0.625 204 E N 0.530 120.854 120.200 0.207 0.000 2.204 204 E HA -0.068 4.282 4.350 0.000 0.000 0.195 204 E C -0.275 176.451 176.600 0.209 0.000 0.990 204 E CA 1.564 58.093 56.400 0.214 0.000 0.821 204 E CB -0.427 29.364 29.700 0.152 0.000 0.750 204 E HN 0.339 nan 8.360 nan 0.000 0.477 205 P HA -0.069 nan 4.420 nan 0.000 0.230 205 P C -0.338 177.089 177.300 0.211 0.000 1.158 205 P CA 0.590 63.791 63.100 0.168 0.000 0.769 205 P CB -0.187 31.604 31.700 0.151 0.000 0.807 206 W N 0.612 122.002 121.300 0.150 0.000 2.315 206 W HA 0.442 5.102 4.660 0.000 0.000 0.316 206 W C 1.062 177.692 176.519 0.185 0.000 1.211 206 W CA 1.232 58.695 57.345 0.197 0.000 1.201 206 W CB 0.254 29.908 29.460 0.324 0.000 1.184 206 W HN 0.178 nan 8.180 nan 0.000 0.544 207 G N 3.940 112.172 108.800 -0.947 0.000 2.581 207 G HA2 -0.342 3.618 3.960 0.000 0.000 0.291 207 G HA3 -0.342 3.618 3.960 0.000 0.000 0.291 207 G C -0.259 174.414 174.900 -0.378 0.000 1.277 207 G CA 0.274 44.795 45.100 -0.965 0.000 0.959 207 G HN 0.698 nan 8.290 nan 0.000 0.554 208 E N 1.997 122.103 120.200 -0.156 0.000 1.856 208 E HA 0.339 4.689 4.350 0.000 0.000 0.263 208 E C 0.447 177.116 176.600 0.115 0.000 1.137 208 E CA -0.382 56.005 56.400 -0.022 0.000 1.007 208 E CB 0.056 29.780 29.700 0.041 0.000 1.117 208 E HN 0.445 nan 8.360 nan 0.000 0.438 209 R N 1.078 121.632 120.500 0.091 0.000 3.531 209 R HA -0.220 4.120 4.340 0.000 0.000 0.280 209 R C 0.828 177.334 176.300 0.343 0.000 1.130 209 R CA 0.749 56.940 56.100 0.152 0.000 0.757 209 R CB -2.506 27.834 30.300 0.066 0.000 1.218 209 R HN 0.968 nan 8.270 nan 0.000 0.454 210 G N -2.398 106.641 108.800 0.399 0.000 2.176 210 G HA2 -0.319 3.641 3.960 0.000 0.000 0.253 210 G HA3 -0.319 3.641 3.960 0.000 0.000 0.253 210 G C -0.108 175.146 174.900 0.591 0.000 0.979 210 G CA 0.532 45.963 45.100 0.551 0.000 0.641 210 G HN 0.309 nan 8.290 nan 0.000 0.530 211 W N -0.554 120.904 121.300 0.264 0.000 2.655 211 W HA 0.840 5.500 4.660 0.000 0.000 0.358 211 W C 0.035 176.720 176.519 0.276 0.000 1.100 211 W CA -1.064 56.427 57.345 0.243 0.000 1.195 211 W CB 1.333 30.883 29.460 0.150 0.000 1.403 211 W HN 0.387 nan 8.180 nan 0.000 0.589 212 L N 1.382 122.879 121.223 0.456 0.000 2.409 212 L HA 0.718 5.058 4.340 0.000 0.000 0.262 212 L C -1.150 175.858 176.870 0.229 0.000 0.992 212 L CA -1.123 53.883 54.840 0.276 0.000 0.817 212 L CB 1.946 44.060 42.059 0.093 0.000 1.350 212 L HN 0.450 nan 8.230 nan 0.000 0.411 213 R N 4.636 125.220 120.500 0.140 0.000 2.480 213 R HA 0.719 5.059 4.340 0.000 0.000 0.306 213 R C -1.374 174.982 176.300 0.094 0.000 0.958 213 R CA -0.602 55.572 56.100 0.124 0.000 0.861 213 R CB 2.039 32.236 30.300 -0.171 0.000 1.171 213 R HN 0.769 nan 8.270 nan 0.000 0.445 214 I N 2.824 123.530 120.570 0.226 0.000 2.686 214 I HA 0.318 4.488 4.170 0.000 0.000 0.295 214 I C -0.050 176.227 176.117 0.267 0.000 1.114 214 I CA -1.264 60.173 61.300 0.229 0.000 1.038 214 I CB 2.108 40.245 38.000 0.229 0.000 1.238 214 I HN 0.460 nan 8.210 nan 0.000 0.420 215 V N 3.191 123.176 119.914 0.119 0.000 2.901 215 V HA 0.263 4.383 4.120 0.000 0.000 0.307 215 V C 0.548 176.737 176.094 0.158 0.000 1.084 215 V CA 0.340 62.652 62.300 0.019 0.000 1.184 215 V CB 0.435 32.051 31.823 -0.345 0.000 0.941 215 V HN 0.885 nan 8.190 nan 0.000 0.493 216 T N 1.105 115.656 114.554 -0.005 0.000 2.867 216 T HA 0.349 4.699 4.350 0.000 0.000 0.286 216 T C 1.371 176.196 174.700 0.210 0.000 1.022 216 T CA 0.096 62.199 62.100 0.005 0.000 0.933 216 T CB 0.849 69.416 68.868 -0.502 0.000 1.280 216 T HN 1.322 nan 8.240 nan 0.000 0.566 217 S N -0.399 115.443 115.700 0.237 0.000 2.447 217 S HA -0.104 4.366 4.470 0.000 0.000 0.233 217 S C 1.836 176.527 174.600 0.151 0.000 1.006 217 S CA 1.156 59.483 58.200 0.211 0.000 0.957 217 S CB -1.520 61.792 63.200 0.188 0.000 0.773 217 S HN 0.866 nan 8.310 nan 0.000 0.507 218 T N -0.331 114.275 114.554 0.087 0.000 3.072 218 T HA 0.028 4.378 4.350 0.000 0.000 0.266 218 T C 0.503 175.264 174.700 0.101 0.000 1.127 218 T CA 0.229 62.362 62.100 0.055 0.000 1.107 218 T CB -0.690 68.170 68.868 -0.014 0.000 0.910 218 T HN 0.507 nan 8.240 nan 0.000 0.513 219 Y N 2.964 123.271 120.300 0.012 0.000 2.702 219 Y HA 0.128 4.678 4.550 0.000 0.000 0.336 219 Y C 0.715 176.611 175.900 -0.007 0.000 1.235 219 Y CA -0.667 57.429 58.100 -0.006 0.000 1.492 219 Y CB 0.093 38.552 38.460 -0.001 0.000 1.308 219 Y HN 0.133 nan 8.280 nan 0.000 0.589 220 K N 4.428 124.413 120.400 -0.692 0.000 3.419 220 K HA -0.305 4.015 4.320 0.000 0.000 0.272 220 K C -0.287 176.192 176.600 -0.201 0.000 0.973 220 K CA 1.167 57.113 56.287 -0.568 0.000 0.749 220 K CB -1.281 30.778 32.500 -0.735 0.000 1.403 220 K HN 0.903 nan 8.250 nan 0.000 0.456 221 D N -0.421 119.906 120.400 -0.122 0.000 2.737 221 D HA -0.201 4.439 4.640 0.000 0.000 0.238 221 D C 0.907 177.200 176.300 -0.010 0.000 1.157 221 D CA 2.499 56.468 54.000 -0.050 0.000 0.694 221 D CB -1.053 39.718 40.800 -0.047 0.000 1.021 221 D HN 0.860 nan 8.370 nan 0.000 0.420 222 G N 0.483 109.291 108.800 0.012 0.000 2.205 222 G HA2 -0.403 3.557 3.960 0.000 0.000 0.261 222 G HA3 -0.403 3.557 3.960 0.000 0.000 0.261 222 G C 0.905 175.859 174.900 0.089 0.000 0.980 222 G CA 0.623 45.752 45.100 0.048 0.000 0.632 222 G HN 0.545 nan 8.290 nan 0.000 0.533 223 K N 0.825 121.283 120.400 0.096 0.000 2.520 223 K HA 0.311 4.631 4.320 0.000 0.000 0.205 223 K C 2.222 179.028 176.600 0.343 0.000 1.035 223 K CA 0.331 56.733 56.287 0.191 0.000 1.188 223 K CB 0.200 32.822 32.500 0.203 0.000 0.894 223 K HN 0.316 nan 8.250 nan 0.000 0.497 224 G N 1.228 110.208 108.800 0.300 0.000 2.443 224 G HA2 -0.227 3.733 3.960 0.000 0.000 0.219 224 G HA3 -0.227 3.733 3.960 0.000 0.000 0.219 224 G C 1.508 176.664 174.900 0.425 0.000 1.131 224 G CA 0.682 46.055 45.100 0.455 0.000 0.775 224 G HN 0.346 nan 8.290 nan 0.000 0.547 225 A N 0.693 123.683 122.820 0.284 0.000 2.125 225 A HA 0.022 4.342 4.320 0.000 0.000 0.219 225 A C 2.348 180.018 177.584 0.143 0.000 1.156 225 A CA 1.136 53.294 52.037 0.203 0.000 0.671 225 A CB -0.263 18.822 19.000 0.141 0.000 0.794 225 A HN 0.392 nan 8.150 nan 0.000 0.459 226 R N -2.349 118.242 120.500 0.151 0.000 2.275 226 R HA 0.044 4.385 4.340 0.000 0.000 0.199 226 R C 0.415 176.515 176.300 -0.333 0.000 0.989 226 R CA 0.907 56.919 56.100 -0.148 0.000 1.016 226 R CB -0.049 30.141 30.300 -0.184 0.000 0.918 226 R HN 0.697 nan 8.270 nan 0.000 0.473 227 Y N -0.646 119.761 120.300 0.179 0.000 2.527 227 Y HA 0.130 4.681 4.550 0.000 0.000 0.247 227 Y C 0.589 176.606 175.900 0.196 0.000 1.138 227 Y CA -0.706 57.520 58.100 0.210 0.000 1.228 227 Y CB 0.214 38.873 38.460 0.332 0.000 1.252 227 Y HN 0.064 nan 8.280 nan 0.000 0.531 228 N N 0.167 119.059 118.700 0.319 0.000 2.451 228 N HA 0.078 4.818 4.740 0.000 0.000 0.264 228 N C 0.081 175.701 175.510 0.184 0.000 1.167 228 N CA -0.065 53.152 53.050 0.278 0.000 0.898 228 N CB -0.176 38.508 38.487 0.329 0.000 1.176 228 N HN 0.009 nan 8.380 nan 0.000 0.507 229 L N -0.804 120.504 121.223 0.143 0.000 3.991 229 L HA -0.315 4.025 4.340 0.000 0.000 0.437 229 L C 1.060 177.951 176.870 0.036 0.000 1.138 229 L CA 0.692 55.577 54.840 0.074 0.000 0.964 229 L CB -2.350 39.751 42.059 0.071 0.000 1.867 229 L HN 0.698 nan 8.230 nan 0.000 1.028 230 A N -1.988 120.863 122.820 0.051 0.000 2.887 230 A HA -0.326 3.995 4.320 0.000 0.000 0.257 230 A C 1.627 179.220 177.584 0.014 0.000 1.372 230 A CA 1.242 53.300 52.037 0.035 0.000 0.879 230 A CB -1.962 17.048 19.000 0.016 0.000 1.082 230 A HN 0.614 nan 8.150 nan 0.000 0.703 231 I N -0.056 120.519 120.570 0.009 0.000 2.208 231 I HA -0.248 3.922 4.170 0.000 0.000 0.245 231 I C 1.958 177.996 176.117 -0.132 0.000 1.097 231 I CA 2.293 63.547 61.300 -0.077 0.000 1.363 231 I CB -0.103 37.839 38.000 -0.098 0.000 1.051 231 I HN 0.628 nan 8.210 nan 0.000 0.413 232 E N 0.007 120.166 120.200 -0.068 0.000 2.494 232 E HA -0.139 4.211 4.350 0.000 0.000 0.193 232 E C 1.512 178.112 176.600 0.001 0.000 1.074 232 E CA 0.023 56.385 56.400 -0.063 0.000 0.867 232 E CB 0.062 29.796 29.700 0.056 0.000 0.924 232 E HN 0.568 nan 8.360 nan 0.000 0.502 233 E N 0.572 120.786 120.200 0.024 0.000 2.051 233 E HA -0.106 4.244 4.350 0.000 0.000 0.189 233 E C 0.023 176.704 176.600 0.135 0.000 0.979 233 E CA 0.779 57.219 56.400 0.066 0.000 0.803 233 E CB 0.350 30.088 29.700 0.062 0.000 0.761 233 E HN 0.105 nan 8.360 nan 0.000 0.451 234 H N -1.039 118.019 119.070 -0.019 0.000 3.224 234 H HA 0.283 4.839 4.556 0.000 0.000 0.331 234 H C -1.810 173.514 175.328 -0.006 0.000 1.002 234 H CA -0.938 55.107 56.048 -0.005 0.000 1.473 234 H CB 0.412 30.177 29.762 0.004 0.000 1.830 234 H HN -0.022 nan 8.280 nan 0.000 0.485 235 c N 3.685 122.130 118.600 -0.259 0.000 2.563 235 c HA 0.792 5.362 4.570 0.000 0.000 0.314 235 c C 0.264 174.228 174.090 -0.210 0.000 1.199 235 c CA -0.539 55.669 56.329 -0.202 0.000 1.564 235 c CB 1.189 43.647 42.510 -0.086 0.000 2.173 235 c HN 0.931 nan 8.230 nan 0.000 0.485 236 T N -0.239 114.247 114.554 -0.113 0.000 2.940 236 T HA 0.948 5.298 4.350 0.000 0.000 0.288 236 T C -0.727 173.904 174.700 -0.115 0.000 1.045 236 T CA -0.411 61.597 62.100 -0.153 0.000 1.018 236 T CB 1.699 70.569 68.868 0.004 0.000 1.151 236 T HN 0.966 nan 8.240 nan 0.000 0.529 237 F N -2.381 117.104 119.950 -0.775 0.000 2.985 237 F HA 0.891 5.418 4.527 0.000 0.000 0.322 237 F C -0.544 174.035 175.800 -2.035 0.000 1.187 237 F CA -1.005 56.278 58.000 -1.195 0.000 0.910 237 F CB 1.062 39.743 39.000 -0.531 0.000 1.411 237 F HN 1.030 nan 8.300 nan 0.000 0.492 238 G N -0.131 107.859 108.800 -1.350 0.000 2.667 238 G HA2 0.435 4.395 3.960 0.000 0.000 0.294 238 G HA3 0.435 4.395 3.960 0.000 0.000 0.294 238 G C -2.772 172.096 174.900 -0.052 0.000 1.467 238 G CA -0.765 43.919 45.100 -0.693 0.000 0.852 238 G HN 0.840 nan 8.290 nan 0.000 0.521 239 D N 1.533 122.000 120.400 0.110 0.000 2.427 239 D HA 0.511 5.151 4.640 0.000 0.000 0.226 239 D C -1.910 174.494 176.300 0.174 0.000 1.076 239 D CA -1.569 52.509 54.000 0.129 0.000 0.849 239 D CB 1.963 42.831 40.800 0.113 0.000 1.052 239 D HN 0.166 nan 8.370 nan 0.000 0.515 240 P HA 0.138 nan 4.420 nan 0.000 0.271 240 P C -0.218 177.180 177.300 0.163 0.000 1.216 240 P CA -0.201 63.011 63.100 0.186 0.000 0.771 240 P CB 0.976 32.764 31.700 0.148 0.000 0.864 241 I N 3.615 124.290 120.570 0.174 0.000 2.322 241 I HA 0.190 4.361 4.170 0.000 0.000 0.292 241 I C 0.739 176.959 176.117 0.171 0.000 1.060 241 I CA -0.161 61.216 61.300 0.128 0.000 1.309 241 I CB 0.822 38.865 38.000 0.072 0.000 1.415 241 I HN 0.121 nan 8.210 nan 0.000 0.492 242 V N 0.000 120.002 119.914 0.147 0.000 2.409 242 V HA 0.000 4.120 4.120 0.000 0.000 0.244 242 V CA 0.000 62.411 62.300 0.184 0.000 1.235 242 V CB 0.000 31.944 31.823 0.202 0.000 1.184 242 V HN 0.000 nan 8.190 nan 0.000 0.556