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 1pz8_1_D DATA FIRST_RESID 12 DATA SEQUENCE AEAIAFDGRT YMEYHNAVXX XXXXXXXXAE KALQSNHFEL SIKTEATQGL DATA SEQUENCE ILWSGKGLER SDYIALAIVD GFVQMMYDLG SKPVVLRSTV PINTNHWTHI DATA SEQUENCE KAYRVQREGS LQVGNEAPIT GSSPLGATQL DTDGALWLGG MERLSVAHKL DATA SEQUENCE PKAYSTGFIG cIRDVIVDRQ ELHLVEDALN NPTILHc 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.564 177.584 -0.034 0.000 1.274 12 A CA 0.000 51.994 52.037 -0.071 0.000 0.836 12 A CB 0.000 18.923 19.000 -0.128 0.000 0.831 13 E N 1.167 121.375 120.200 0.014 0.000 2.104 13 E HA 0.477 4.827 4.350 -0.000 0.000 0.278 13 E C 0.190 176.866 176.600 0.126 0.000 1.127 13 E CA 0.126 56.570 56.400 0.074 0.000 0.897 13 E CB 0.501 30.263 29.700 0.105 0.000 1.043 13 E HN 0.979 nan 8.360 nan 0.000 0.410 14 A N 6.261 129.187 122.820 0.176 0.000 2.260 14 A HA 0.407 4.726 4.320 -0.000 0.000 0.314 14 A C -0.526 177.266 177.584 0.346 0.000 1.257 14 A CA -0.716 51.496 52.037 0.291 0.000 0.871 14 A CB 0.493 19.725 19.000 0.386 0.000 1.166 14 A HN 0.563 nan 8.150 nan 0.000 0.522 15 I N 1.963 122.741 120.570 0.346 0.000 2.392 15 I HA 0.503 4.673 4.170 -0.000 0.000 0.295 15 I C 0.740 177.015 176.117 0.264 0.000 0.985 15 I CA -0.276 61.155 61.300 0.219 0.000 1.221 15 I CB 1.268 39.339 38.000 0.119 0.000 1.366 15 I HN 0.699 nan 8.210 nan 0.000 0.467 16 A N 6.604 129.462 122.820 0.063 0.000 2.306 16 A HA 0.790 5.110 4.320 -0.000 0.000 0.314 16 A C -1.078 176.453 177.584 -0.088 0.000 1.164 16 A CA -0.319 51.787 52.037 0.114 0.000 0.822 16 A CB 0.448 19.483 19.000 0.059 0.000 1.130 16 A HN 0.514 nan 8.150 nan 0.000 0.496 17 F N 1.042 121.037 119.950 0.075 0.000 2.493 17 F HA 0.316 4.843 4.527 -0.000 0.000 0.329 17 F C 0.369 176.152 175.800 -0.028 0.000 1.126 17 F CA -0.646 57.398 58.000 0.073 0.000 0.937 17 F CB 2.384 41.511 39.000 0.211 0.000 1.146 17 F HN 0.699 nan 8.300 nan 0.000 0.442 18 D N 0.115 120.583 120.400 0.113 0.000 2.369 18 D HA 0.268 4.908 4.640 -0.000 0.000 0.211 18 D C 1.497 177.813 176.300 0.026 0.000 1.077 18 D CA 0.522 54.541 54.000 0.032 0.000 0.842 18 D CB 0.768 41.573 40.800 0.008 0.000 0.947 18 D HN 0.754 nan 8.370 nan 0.000 0.509 19 G N 0.703 109.550 108.800 0.078 0.000 2.229 19 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.189 19 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.189 19 G C 0.891 175.849 174.900 0.096 0.000 1.000 19 G CA -0.151 44.983 45.100 0.057 0.000 0.663 19 G HN 0.378 nan 8.290 nan 0.000 0.493 20 R N 0.001 120.583 120.500 0.137 0.000 2.549 20 R HA 0.256 4.596 4.340 -0.000 0.000 0.399 20 R C -0.277 176.182 176.300 0.266 0.000 0.964 20 R CA 0.043 56.250 56.100 0.179 0.000 1.173 20 R CB 0.811 31.179 30.300 0.114 0.000 1.535 20 R HN 0.194 nan 8.270 nan 0.000 0.551 21 T N 2.421 117.136 114.554 0.269 0.000 2.727 21 T HA 0.270 4.620 4.350 -0.000 0.000 0.298 21 T C -0.958 174.015 174.700 0.456 0.000 0.942 21 T CA -0.147 62.086 62.100 0.222 0.000 0.997 21 T CB 0.116 69.026 68.868 0.070 0.000 0.917 21 T HN 0.182 nan 8.240 nan 0.000 0.487 22 Y N 1.444 121.866 120.300 0.205 0.000 2.373 22 Y HA 0.804 5.354 4.550 -0.000 0.000 0.336 22 Y C -0.888 175.141 175.900 0.215 0.000 0.979 22 Y CA -1.878 56.390 58.100 0.280 0.000 1.080 22 Y CB 0.836 39.434 38.460 0.231 0.000 1.190 22 Y HN 0.343 nan 8.280 nan 0.000 0.446 23 M N 3.529 123.309 119.600 0.300 0.000 2.318 23 M HA 0.346 4.826 4.480 -0.000 0.000 0.347 23 M C -0.590 175.664 176.300 -0.077 0.000 1.175 23 M CA -0.188 55.110 55.300 -0.004 0.000 1.075 23 M CB 1.583 34.200 32.600 0.029 0.000 1.614 23 M HN 0.830 nan 8.290 nan 0.000 0.456 24 E N 2.634 122.607 120.200 -0.379 0.000 2.158 24 E HA 0.415 4.765 4.350 -0.000 0.000 0.271 24 E C -1.884 174.349 176.600 -0.612 0.000 0.911 24 E CA -0.379 55.742 56.400 -0.465 0.000 0.767 24 E CB 1.012 30.572 29.700 -0.234 0.000 1.120 24 E HN 0.606 nan 8.360 nan 0.000 0.405 25 Y N 1.430 121.596 120.300 -0.224 0.000 2.602 25 Y HA 0.347 4.896 4.550 -0.000 0.000 0.342 25 Y C -0.069 175.774 175.900 -0.094 0.000 1.029 25 Y CA -1.025 57.021 58.100 -0.090 0.000 1.080 25 Y CB 1.577 40.022 38.460 -0.026 0.000 1.284 25 Y HN 0.516 nan 8.280 nan 0.000 0.485 26 H N 1.675 120.796 119.070 0.086 0.000 2.495 26 H HA 0.368 4.924 4.556 -0.000 0.000 0.348 26 H C -0.483 174.878 175.328 0.055 0.000 1.113 26 H CA -0.769 55.296 56.048 0.029 0.000 1.195 26 H CB 1.104 30.875 29.762 0.015 0.000 1.521 26 H HN 0.931 nan 8.280 nan 0.000 0.509 27 N N 1.264 119.554 118.700 -0.683 0.000 1.921 27 N HA -0.232 4.508 4.740 -0.000 0.000 0.303 27 N C 0.454 175.882 175.510 -0.136 0.000 1.193 27 N CA 1.524 54.317 53.050 -0.428 0.000 0.846 27 N CB 0.283 38.411 38.487 -0.598 0.000 1.019 27 N HN 0.876 nan 8.380 nan 0.000 0.496 28 A N -0.407 122.353 122.820 -0.101 0.000 3.785 28 A HA -0.124 4.196 4.320 -0.000 0.000 0.999 28 A C 0.336 177.909 177.584 -0.018 0.000 1.991 28 A CA 0.898 52.906 52.037 -0.048 0.000 3.204 28 A CB -0.629 18.346 19.000 -0.041 0.000 1.654 28 A HN 0.627 nan 8.150 nan 0.000 0.968 41 E N 1.169 121.402 120.200 0.055 0.000 2.133 41 E HA 0.538 4.888 4.350 -0.000 0.000 0.274 41 E C -0.965 175.663 176.600 0.047 0.000 0.930 41 E CA -0.458 55.977 56.400 0.058 0.000 0.770 41 E CB 0.870 30.602 29.700 0.053 0.000 1.104 41 E HN 0.370 nan 8.360 nan 0.000 0.403 42 K N 2.696 123.125 120.400 0.048 0.000 2.205 42 K HA 0.510 4.830 4.320 -0.000 0.000 0.279 42 K C -0.669 175.947 176.600 0.027 0.000 1.027 42 K CA -0.624 55.682 56.287 0.033 0.000 0.932 42 K CB 1.716 34.231 32.500 0.025 0.000 1.032 42 K HN 0.521 nan 8.250 nan 0.000 0.466 43 A N 5.192 128.023 122.820 0.017 0.000 2.690 43 A HA 0.332 4.652 4.320 -0.000 0.000 0.342 43 A C -0.073 177.510 177.584 -0.002 0.000 1.410 43 A CA -0.651 51.392 52.037 0.010 0.000 0.958 43 A CB -0.342 18.664 19.000 0.010 0.000 1.153 43 A HN 0.655 nan 8.150 nan 0.000 0.497 44 L N 2.000 123.219 121.223 -0.008 0.000 2.361 44 L HA 0.115 4.455 4.340 -0.000 0.000 0.278 44 L C 1.264 178.112 176.870 -0.036 0.000 1.113 44 L CA -0.502 54.324 54.840 -0.023 0.000 0.849 44 L CB 0.878 42.919 42.059 -0.029 0.000 1.155 44 L HN 0.673 nan 8.230 nan 0.000 0.452 45 Q N 1.557 121.337 119.800 -0.033 0.000 2.245 45 Q HA 0.014 4.354 4.340 -0.000 0.000 0.201 45 Q C 0.562 176.530 176.000 -0.053 0.000 0.955 45 Q CA 0.571 56.353 55.803 -0.035 0.000 0.870 45 Q CB 0.425 29.151 28.738 -0.021 0.000 0.945 45 Q HN 0.821 nan 8.270 nan 0.000 0.461 46 S N -0.432 115.234 115.700 -0.057 0.000 2.638 46 S HA 0.620 5.089 4.470 -0.000 0.000 0.274 46 S C -0.840 173.690 174.600 -0.116 0.000 1.157 46 S CA -0.983 57.171 58.200 -0.077 0.000 0.826 46 S CB 2.247 65.459 63.200 0.020 0.000 1.139 46 S HN 0.029 nan 8.310 nan 0.000 0.474 47 N N 0.157 118.725 118.700 -0.219 0.000 2.264 47 N HA 0.451 5.191 4.740 -0.000 0.000 0.288 47 N C -2.142 173.051 175.510 -0.530 0.000 1.094 47 N CA -0.354 52.480 53.050 -0.359 0.000 0.817 47 N CB 1.939 40.203 38.487 -0.372 0.000 1.604 47 N HN 0.770 nan 8.380 nan 0.000 0.473 48 H N 0.507 119.203 119.070 -0.623 0.000 2.782 48 H HA 0.521 5.077 4.556 -0.000 0.000 0.347 48 H C -1.239 173.742 175.328 -0.578 0.000 1.038 48 H CA -0.192 55.606 56.048 -0.416 0.000 1.255 48 H CB 0.996 30.620 29.762 -0.230 0.000 1.623 48 H HN 0.319 nan 8.280 nan 0.000 0.525 49 F N 1.328 121.338 119.950 0.101 0.000 2.547 49 F HA 0.438 4.965 4.527 -0.000 0.000 0.316 49 F C -0.172 175.645 175.800 0.029 0.000 1.121 49 F CA -0.693 57.331 58.000 0.041 0.000 0.911 49 F CB 2.033 41.034 39.000 0.001 0.000 1.179 49 F HN 0.390 nan 8.300 nan 0.000 0.443 50 E N 4.814 125.128 120.200 0.190 0.000 2.292 50 E HA 0.826 5.176 4.350 -0.000 0.000 0.272 50 E C -1.332 175.282 176.600 0.024 0.000 0.881 50 E CA -0.902 55.540 56.400 0.069 0.000 0.754 50 E CB 3.258 33.042 29.700 0.140 0.000 1.201 50 E HN 0.660 nan 8.360 nan 0.000 0.425 51 L N -1.898 119.265 121.223 -0.102 0.000 2.869 51 L HA 0.690 5.030 4.340 -0.000 0.000 0.265 51 L C -1.243 175.601 176.870 -0.042 0.000 1.011 51 L CA -0.939 53.880 54.840 -0.035 0.000 0.913 51 L CB 2.079 44.120 42.059 -0.029 0.000 1.490 51 L HN 0.324 nan 8.230 nan 0.000 0.410 52 S N 1.526 117.292 115.700 0.109 0.000 2.521 52 S HA 0.885 5.355 4.470 -0.000 0.000 0.295 52 S C -0.670 174.166 174.600 0.393 0.000 1.098 52 S CA -0.595 57.756 58.200 0.251 0.000 0.999 52 S CB 1.742 65.109 63.200 0.277 0.000 1.034 52 S HN 0.744 nan 8.310 nan 0.000 0.483 53 I N -0.280 120.508 120.570 0.364 0.000 2.769 53 I HA 0.693 4.863 4.170 -0.000 0.000 0.298 53 I C -1.175 174.955 176.117 0.021 0.000 1.128 53 I CA -0.894 60.548 61.300 0.238 0.000 1.031 53 I CB 2.136 40.158 38.000 0.036 0.000 1.235 53 I HN 0.441 nan 8.210 nan 0.000 0.423 54 K N 3.522 123.713 120.400 -0.349 0.000 2.450 54 K HA 0.674 4.994 4.320 -0.000 0.000 0.257 54 K C -1.077 175.383 176.600 -0.233 0.000 0.953 54 K CA -0.195 55.752 56.287 -0.567 0.000 0.844 54 K CB 1.778 33.452 32.500 -1.376 0.000 1.103 54 K HN 0.938 nan 8.250 nan 0.000 0.429 55 T N 1.244 115.709 114.554 -0.149 0.000 2.802 55 T HA 0.250 4.600 4.350 -0.000 0.000 0.311 55 T C -0.613 174.003 174.700 -0.140 0.000 1.405 55 T CA -0.498 61.520 62.100 -0.137 0.000 1.016 55 T CB 1.607 70.463 68.868 -0.020 0.000 1.352 55 T HN 0.679 nan 8.240 nan 0.000 0.498 56 E N 0.349 120.453 120.200 -0.160 0.000 2.562 56 E HA 0.391 4.740 4.350 -0.000 0.000 0.214 56 E C 0.556 177.075 176.600 -0.134 0.000 0.979 56 E CA -0.350 55.967 56.400 -0.139 0.000 1.002 56 E CB 0.977 30.601 29.700 -0.127 0.000 1.048 56 E HN 0.732 nan 8.360 nan 0.000 0.488 57 A N 1.183 123.915 122.820 -0.146 0.000 2.407 57 A HA 0.170 4.490 4.320 -0.000 0.000 0.248 57 A C 1.197 178.723 177.584 -0.096 0.000 1.082 57 A CA 0.231 52.193 52.037 -0.126 0.000 0.785 57 A CB 0.259 19.169 19.000 -0.151 0.000 1.020 57 A HN 0.181 nan 8.150 nan 0.000 0.489 58 T N -1.421 113.079 114.554 -0.090 0.000 2.985 58 T HA 0.255 4.605 4.350 -0.000 0.000 0.254 58 T C 0.226 174.886 174.700 -0.066 0.000 1.021 58 T CA 0.033 62.077 62.100 -0.094 0.000 0.957 58 T CB 0.167 68.980 68.868 -0.092 0.000 1.047 58 T HN 0.611 nan 8.240 nan 0.000 0.511 59 Q N 0.592 120.360 119.800 -0.054 0.000 2.305 59 Q HA 0.681 5.021 4.340 -0.000 0.000 0.271 59 Q C -0.700 175.278 176.000 -0.036 0.000 1.046 59 Q CA -0.668 55.106 55.803 -0.049 0.000 0.798 59 Q CB 2.310 31.022 28.738 -0.044 0.000 1.286 59 Q HN 0.505 nan 8.270 nan 0.000 0.435 60 G N 1.152 109.922 108.800 -0.050 0.000 2.433 60 G HA2 0.273 4.233 3.960 -0.000 0.000 0.306 60 G HA3 0.273 4.233 3.960 -0.000 0.000 0.306 60 G C -2.066 172.784 174.900 -0.084 0.000 1.627 60 G CA -0.825 44.277 45.100 0.003 0.000 0.893 60 G HN 0.347 nan 8.290 nan 0.000 0.648 61 L N 2.877 124.047 121.223 -0.087 0.000 2.315 61 L HA 0.567 4.907 4.340 -0.000 0.000 0.283 61 L C 0.900 177.704 176.870 -0.111 0.000 1.089 61 L CA -0.165 54.600 54.840 -0.124 0.000 0.833 61 L CB 0.289 42.323 42.059 -0.043 0.000 1.170 61 L HN 0.566 nan 8.230 nan 0.000 0.442 62 I N 4.460 124.900 120.570 -0.217 0.000 2.685 62 I HA 0.117 4.287 4.170 -0.000 0.000 0.251 62 I C 0.170 176.151 176.117 -0.225 0.000 1.102 62 I CA 0.323 61.379 61.300 -0.406 0.000 1.442 62 I CB 0.186 37.898 38.000 -0.480 0.000 1.194 62 I HN 0.474 nan 8.210 nan 0.000 0.448 63 L N 0.169 121.324 121.223 -0.113 0.000 2.455 63 L HA 0.400 4.740 4.340 -0.000 0.000 0.264 63 L C -2.227 174.723 176.870 0.132 0.000 0.968 63 L CA -0.558 54.264 54.840 -0.029 0.000 0.827 63 L CB 2.735 44.653 42.059 -0.236 0.000 1.317 63 L HN 0.146 nan 8.230 nan 0.000 0.407 64 W N 4.811 126.168 121.300 0.095 0.000 2.647 64 W HA 0.498 5.158 4.660 -0.000 0.000 0.328 64 W C -1.650 175.051 176.519 0.303 0.000 1.018 64 W CA -0.600 56.855 57.345 0.184 0.000 1.245 64 W CB 2.098 31.659 29.460 0.168 0.000 1.356 64 W HN 0.557 nan 8.180 nan 0.000 0.443 65 S N 4.380 120.182 115.700 0.170 0.000 2.530 65 S HA 0.854 5.324 4.470 -0.000 0.000 0.322 65 S C -0.214 174.577 174.600 0.319 0.000 1.085 65 S CA 0.380 58.767 58.200 0.312 0.000 1.096 65 S CB 0.586 63.947 63.200 0.268 0.000 0.988 65 S HN 0.972 nan 8.310 nan 0.000 0.466 66 G N 3.498 112.623 108.800 0.542 0.000 2.339 66 G HA2 0.119 4.079 3.960 -0.000 0.000 0.302 66 G HA3 0.119 4.079 3.960 -0.000 0.000 0.302 66 G C -0.116 175.189 174.900 0.675 0.000 1.425 66 G CA -0.403 45.004 45.100 0.512 0.000 0.899 66 G HN 0.599 nan 8.290 nan 0.000 0.619 67 K N -0.506 120.178 120.400 0.473 0.000 2.103 67 K HA 0.152 4.472 4.320 -0.000 0.000 0.207 67 K C 1.841 178.695 176.600 0.422 0.000 1.048 67 K CA 2.459 59.006 56.287 0.434 0.000 0.930 67 K CB -0.368 32.298 32.500 0.277 0.000 0.716 67 K HN 2.175 nan 8.250 nan 0.000 0.444 68 G N -0.441 108.548 108.800 0.315 0.000 2.144 68 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.218 68 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.218 68 G C -0.082 174.783 174.900 -0.059 0.000 0.988 68 G CA 0.196 45.289 45.100 -0.012 0.000 0.659 68 G HN 0.175 nan 8.290 nan 0.000 0.522 69 L N -0.241 121.023 121.223 0.067 0.000 2.400 69 L HA 0.471 4.811 4.340 -0.000 0.000 0.264 69 L C 1.852 178.753 176.870 0.053 0.000 1.061 69 L CA -0.903 53.959 54.840 0.037 0.000 0.799 69 L CB 0.439 42.539 42.059 0.068 0.000 1.240 69 L HN 0.057 nan 8.230 nan 0.000 0.461 70 E N 0.586 120.804 120.200 0.030 0.000 2.118 70 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 70 E C 1.823 178.471 176.600 0.079 0.000 0.992 70 E CA 1.756 58.180 56.400 0.039 0.000 0.804 70 E CB 0.034 29.745 29.700 0.018 0.000 0.741 70 E HN 0.490 nan 8.360 nan 0.000 0.458 71 R N 0.417 120.965 120.500 0.081 0.000 2.276 71 R HA 0.123 4.462 4.340 -0.000 0.000 0.196 71 R C 0.718 177.094 176.300 0.126 0.000 0.961 71 R CA 0.098 56.252 56.100 0.091 0.000 1.024 71 R CB 0.195 30.537 30.300 0.070 0.000 0.940 71 R HN -0.188 nan 8.270 nan 0.000 0.480 72 S N 1.488 117.288 115.700 0.166 0.000 2.576 72 S HA 0.082 4.552 4.470 -0.000 0.000 0.276 72 S C -0.445 174.318 174.600 0.272 0.000 1.339 72 S CA -0.555 57.772 58.200 0.212 0.000 1.039 72 S CB 0.859 64.212 63.200 0.254 0.000 0.902 72 S HN 0.185 nan 8.310 nan 0.000 0.516 73 D N 1.000 121.518 120.400 0.196 0.000 2.344 73 D HA 0.490 5.130 4.640 -0.000 0.000 0.244 73 D C -0.229 176.189 176.300 0.197 0.000 1.134 73 D CA 0.161 54.224 54.000 0.105 0.000 0.930 73 D CB 0.534 41.351 40.800 0.028 0.000 1.175 73 D HN 0.608 nan 8.370 nan 0.000 0.437 74 Y N -1.628 118.665 120.300 -0.011 0.000 2.670 74 Y HA 0.670 5.220 4.550 -0.000 0.000 0.334 74 Y C -1.551 174.204 175.900 -0.242 0.000 1.185 74 Y CA -1.364 56.616 58.100 -0.199 0.000 1.053 74 Y CB 1.418 39.583 38.460 -0.491 0.000 1.298 74 Y HN 0.273 nan 8.280 nan 0.000 0.459 75 I N 2.005 122.489 120.570 -0.143 0.000 2.599 75 I HA 0.828 4.997 4.170 -0.000 0.000 0.285 75 I C -1.626 174.396 176.117 -0.159 0.000 1.168 75 I CA -0.553 60.718 61.300 -0.048 0.000 1.060 75 I CB 1.053 39.088 38.000 0.058 0.000 1.249 75 I HN 1.089 nan 8.210 nan 0.000 0.442 76 A N 7.559 130.300 122.820 -0.132 0.000 2.423 76 A HA 0.908 5.228 4.320 -0.000 0.000 0.304 76 A C -1.748 175.840 177.584 0.007 0.000 1.104 76 A CA -0.657 51.317 52.037 -0.106 0.000 0.757 76 A CB 1.829 20.785 19.000 -0.074 0.000 1.313 76 A HN 0.663 nan 8.150 nan 0.000 0.423 77 L N 0.769 121.968 121.223 -0.040 0.000 2.356 77 L HA 0.767 5.106 4.340 -0.000 0.000 0.277 77 L C 0.031 176.842 176.870 -0.098 0.000 0.996 77 L CA -0.365 54.433 54.840 -0.070 0.000 0.822 77 L CB 1.845 43.803 42.059 -0.168 0.000 1.256 77 L HN 0.954 nan 8.230 nan 0.000 0.413 78 A N 3.936 126.688 122.820 -0.114 0.000 2.606 78 A HA 0.750 5.070 4.320 -0.000 0.000 0.293 78 A C -1.173 176.319 177.584 -0.154 0.000 1.082 78 A CA -0.516 51.377 52.037 -0.240 0.000 0.685 78 A CB 1.483 20.107 19.000 -0.626 0.000 1.284 78 A HN 0.606 nan 8.150 nan 0.000 0.408 79 I N 1.666 122.152 120.570 -0.139 0.000 2.297 79 I HA 0.391 4.561 4.170 -0.000 0.000 0.291 79 I C -0.866 175.208 176.117 -0.072 0.000 1.033 79 I CA -0.530 60.730 61.300 -0.066 0.000 1.253 79 I CB 1.262 39.248 38.000 -0.023 0.000 1.396 79 I HN 0.261 nan 8.210 nan 0.000 0.476 80 V N 5.361 125.268 119.914 -0.011 0.000 2.407 80 V HA 0.248 4.368 4.120 -0.000 0.000 0.291 80 V C -0.338 175.800 176.094 0.074 0.000 1.018 80 V CA -0.531 61.783 62.300 0.023 0.000 0.842 80 V CB 1.286 33.152 31.823 0.072 0.000 0.996 80 V HN 0.801 nan 8.190 nan 0.000 0.426 81 D N 4.201 124.625 120.400 0.040 0.000 2.772 81 D HA -0.166 4.474 4.640 -0.000 0.000 0.233 81 D C 1.303 177.603 176.300 -0.000 0.000 1.143 81 D CA 2.041 56.072 54.000 0.052 0.000 0.700 81 D CB -1.216 39.655 40.800 0.118 0.000 1.076 81 D HN 1.414 nan 8.370 nan 0.000 0.430 82 G N -2.050 106.677 108.800 -0.122 0.000 2.195 82 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.246 82 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.246 82 G C 0.179 174.693 174.900 -0.643 0.000 0.984 82 G CA 0.101 44.976 45.100 -0.374 0.000 0.633 82 G HN 0.427 nan 8.290 nan 0.000 0.525 83 F N 0.093 120.038 119.950 -0.009 0.000 2.546 83 F HA 0.653 5.179 4.527 -0.000 0.000 0.320 83 F C 0.667 176.459 175.800 -0.012 0.000 1.076 83 F CA -1.162 56.834 58.000 -0.006 0.000 0.928 83 F CB 2.125 41.124 39.000 -0.001 0.000 1.189 83 F HN -0.022 nan 8.300 nan 0.000 0.465 84 V N 2.943 122.945 119.914 0.148 0.000 2.572 84 V HA 0.186 4.306 4.120 -0.000 0.000 0.291 84 V C -0.186 175.962 176.094 0.090 0.000 1.039 84 V CA -0.143 62.199 62.300 0.070 0.000 1.055 84 V CB 0.792 32.637 31.823 0.037 0.000 0.969 84 V HN 0.817 nan 8.190 nan 0.000 0.482 85 Q N 4.897 124.735 119.800 0.064 0.000 2.423 85 Q HA 0.775 5.114 4.340 -0.000 0.000 0.278 85 Q C -0.967 175.079 176.000 0.076 0.000 1.097 85 Q CA -0.938 54.910 55.803 0.075 0.000 0.809 85 Q CB 2.642 31.439 28.738 0.098 0.000 1.391 85 Q HN 0.683 nan 8.270 nan 0.000 0.428 86 M N 3.381 123.024 119.600 0.072 0.000 2.294 86 M HA 0.567 5.047 4.480 -0.000 0.000 0.335 86 M C -1.816 174.534 176.300 0.083 0.000 1.079 86 M CA -0.731 54.624 55.300 0.092 0.000 0.982 86 M CB 1.932 34.590 32.600 0.097 0.000 1.651 86 M HN 0.957 nan 8.290 nan 0.000 0.437 87 M N 5.926 125.590 119.600 0.106 0.000 2.393 87 M HA 0.573 5.053 4.480 -0.000 0.000 0.299 87 M C -2.207 174.110 176.300 0.029 0.000 1.103 87 M CA -0.576 54.730 55.300 0.009 0.000 0.910 87 M CB 2.015 34.651 32.600 0.061 0.000 1.659 87 M HN 0.737 nan 8.290 nan 0.000 0.445 88 Y N 0.521 120.731 120.300 -0.150 0.000 2.513 88 Y HA 0.749 5.299 4.550 -0.000 0.000 0.340 88 Y C -1.845 173.775 175.900 -0.468 0.000 1.055 88 Y CA -1.238 56.646 58.100 -0.359 0.000 1.020 88 Y CB 1.214 39.537 38.460 -0.229 0.000 1.301 88 Y HN 0.576 nan 8.280 nan 0.000 0.453 89 D N 3.566 123.562 120.400 -0.673 0.000 2.481 89 D HA 0.376 5.016 4.640 -0.000 0.000 0.246 89 D C -0.407 175.734 176.300 -0.265 0.000 1.109 89 D CA -0.474 53.256 54.000 -0.450 0.000 0.845 89 D CB 1.798 42.289 40.800 -0.515 0.000 1.160 89 D HN 0.832 nan 8.370 nan 0.000 0.534 90 L N 2.477 123.645 121.223 -0.091 0.000 2.728 90 L HA 0.408 4.748 4.340 -0.000 0.000 0.238 90 L C 1.398 178.252 176.870 -0.027 0.000 1.143 90 L CA 0.093 54.908 54.840 -0.042 0.000 0.937 90 L CB 0.493 42.554 42.059 0.004 0.000 1.225 90 L HN 0.686 nan 8.230 nan 0.000 0.507 91 G N -0.738 108.042 108.800 -0.034 0.000 2.198 91 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.156 91 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.156 91 G C 0.464 175.358 174.900 -0.011 0.000 1.012 91 G CA 0.077 45.171 45.100 -0.011 0.000 0.692 91 G HN 0.192 nan 8.290 nan 0.000 0.492 92 S N 0.935 116.621 115.700 -0.023 0.000 3.031 92 S HA 0.484 4.954 4.470 -0.000 0.000 0.253 92 S C -0.018 174.561 174.600 -0.034 0.000 0.996 92 S CA 0.284 58.471 58.200 -0.021 0.000 1.098 92 S CB 0.780 63.971 63.200 -0.015 0.000 1.042 92 S HN 0.597 nan 8.310 nan 0.000 0.593 93 K N 0.413 120.786 120.400 -0.045 0.000 8.581 93 K HA -0.071 4.249 4.320 -0.000 0.000 0.689 93 K C -3.450 173.086 176.600 -0.107 0.000 2.515 93 K CA -0.301 55.953 56.287 -0.056 0.000 1.898 93 K CB -1.630 30.845 32.500 -0.042 0.000 2.265 93 K HN 0.126 nan 8.250 nan 0.000 0.359 94 P HA 0.380 nan 4.420 nan 0.000 0.273 94 P C -0.679 176.479 177.300 -0.237 0.000 1.250 94 P CA -0.681 62.298 63.100 -0.201 0.000 0.793 94 P CB 0.735 32.369 31.700 -0.109 0.000 1.011 95 V N 0.870 120.554 119.914 -0.383 0.000 3.007 95 V HA 0.526 4.646 4.120 -0.000 0.000 0.311 95 V C -1.229 174.661 176.094 -0.339 0.000 1.120 95 V CA -0.877 61.202 62.300 -0.367 0.000 0.980 95 V CB 2.531 34.062 31.823 -0.487 0.000 1.033 95 V HN 0.143 nan 8.190 nan 0.000 0.429 96 V N 6.084 125.876 119.914 -0.203 0.000 2.588 96 V HA 0.580 4.700 4.120 -0.000 0.000 0.304 96 V C -1.060 174.981 176.094 -0.089 0.000 1.042 96 V CA -0.586 61.642 62.300 -0.119 0.000 0.877 96 V CB 1.700 33.492 31.823 -0.051 0.000 0.996 96 V HN 0.662 nan 8.190 nan 0.000 0.425 97 L N 5.301 126.493 121.223 -0.052 0.000 2.319 97 L HA 0.600 4.939 4.340 -0.000 0.000 0.281 97 L C -0.058 176.810 176.870 -0.003 0.000 1.005 97 L CA -0.025 54.797 54.840 -0.029 0.000 0.828 97 L CB 1.476 43.527 42.059 -0.013 0.000 1.227 97 L HN 0.553 nan 8.230 nan 0.000 0.415 98 R N 1.486 121.978 120.500 -0.013 0.000 2.393 98 R HA 0.631 4.971 4.340 -0.000 0.000 0.310 98 R C -0.122 176.167 176.300 -0.018 0.000 0.968 98 R CA -0.251 55.847 56.100 -0.003 0.000 0.867 98 R CB 1.604 31.887 30.300 -0.028 0.000 1.124 98 R HN 0.653 nan 8.270 nan 0.000 0.450 99 S N 0.594 116.312 115.700 0.029 0.000 2.632 99 S HA 0.111 4.581 4.470 -0.000 0.000 0.267 99 S C 0.836 175.415 174.600 -0.035 0.000 1.276 99 S CA -0.188 58.039 58.200 0.044 0.000 0.998 99 S CB 1.072 64.346 63.200 0.122 0.000 0.953 99 S HN 0.736 nan 8.310 nan 0.000 0.547 100 T N -0.142 114.403 114.554 -0.015 0.000 3.129 100 T HA 0.338 4.688 4.350 -0.000 0.000 0.267 100 T C -0.243 174.560 174.700 0.171 0.000 1.018 100 T CA -0.327 61.697 62.100 -0.126 0.000 0.903 100 T CB -0.202 68.606 68.868 -0.099 0.000 1.067 100 T HN 0.257 nan 8.240 nan 0.000 0.549 101 V N 3.295 123.412 119.914 0.338 0.000 2.370 101 V HA 0.404 4.524 4.120 -0.000 0.000 0.279 101 V C -2.517 173.746 176.094 0.282 0.000 1.029 101 V CA -2.374 60.105 62.300 0.299 0.000 0.870 101 V CB 1.282 33.205 31.823 0.166 0.000 0.984 101 V HN 0.167 nan 8.190 nan 0.000 0.451 102 P HA 0.103 nan 4.420 nan 0.000 0.261 102 P C 0.468 177.684 177.300 -0.139 0.000 1.203 102 P CA 0.227 63.208 63.100 -0.199 0.000 0.767 102 P CB 0.536 32.172 31.700 -0.108 0.000 0.785 103 I N 3.570 124.020 120.570 -0.201 0.000 3.603 103 I HA -0.008 4.162 4.170 -0.000 0.000 0.297 103 I C 0.939 176.988 176.117 -0.113 0.000 1.269 103 I CA 0.399 61.639 61.300 -0.100 0.000 1.361 103 I CB -0.149 37.810 38.000 -0.068 0.000 1.063 103 I HN 0.195 nan 8.210 nan 0.000 0.448 104 N N 0.013 118.613 118.700 -0.167 0.000 2.802 104 N HA -0.009 4.731 4.740 -0.000 0.000 0.288 104 N C 0.819 176.229 175.510 -0.167 0.000 1.268 104 N CA 0.728 53.687 53.050 -0.153 0.000 1.035 104 N CB -0.718 37.673 38.487 -0.161 0.000 1.353 104 N HN 0.353 nan 8.380 nan 0.000 0.522 105 T N -3.737 110.706 114.554 -0.186 0.000 3.060 105 T HA 0.060 4.409 4.350 -0.000 0.000 0.249 105 T C 0.766 175.249 174.700 -0.361 0.000 1.079 105 T CA -0.124 61.800 62.100 -0.294 0.000 1.013 105 T CB -0.200 68.460 68.868 -0.346 0.000 0.975 105 T HN 0.304 nan 8.240 nan 0.000 0.518 106 N N 0.861 119.437 118.700 -0.206 0.000 2.878 106 N HA -0.187 4.553 4.740 -0.000 0.000 0.247 106 N C -0.754 174.755 175.510 -0.002 0.000 1.021 106 N CA 0.751 53.719 53.050 -0.137 0.000 0.873 106 N CB -2.204 36.219 38.487 -0.108 0.000 1.128 106 N HN 0.846 nan 8.380 nan 0.000 0.571 107 H N -1.534 117.482 119.070 -0.091 0.000 2.499 107 H HA 0.274 4.830 4.556 -0.000 0.000 0.340 107 H C -0.312 175.010 175.328 -0.009 0.000 1.148 107 H CA -0.968 55.059 56.048 -0.035 0.000 1.215 107 H CB 0.497 30.282 29.762 0.037 0.000 1.529 107 H HN 0.113 nan 8.280 nan 0.000 0.510 108 W N 2.204 123.606 121.300 0.170 0.000 2.322 108 W HA 0.068 4.728 4.660 -0.000 0.000 0.328 108 W C -0.045 176.550 176.519 0.126 0.000 1.395 108 W CA 0.295 57.716 57.345 0.127 0.000 1.267 108 W CB 0.484 30.002 29.460 0.097 0.000 1.259 108 W HN 0.370 nan 8.180 nan 0.000 0.560 109 T N 2.715 117.491 114.554 0.369 0.000 2.893 109 T HA 0.125 4.475 4.350 -0.000 0.000 0.293 109 T C -1.209 173.645 174.700 0.257 0.000 1.027 109 T CA -0.742 61.515 62.100 0.262 0.000 0.988 109 T CB 1.112 70.081 68.868 0.168 0.000 1.043 109 T HN 0.243 nan 8.240 nan 0.000 0.461 110 H N 1.978 121.133 119.070 0.142 0.000 2.548 110 H HA 0.634 5.189 4.556 -0.000 0.000 0.331 110 H C -0.736 174.650 175.328 0.097 0.000 1.093 110 H CA -0.357 55.759 56.048 0.113 0.000 1.367 110 H CB 0.300 30.116 29.762 0.089 0.000 1.455 110 H HN 0.445 nan 8.280 nan 0.000 0.519 111 I N 4.704 124.970 120.570 -0.507 0.000 2.498 111 I HA 0.283 4.453 4.170 -0.000 0.000 0.290 111 I C -0.678 175.245 176.117 -0.323 0.000 1.032 111 I CA -0.826 60.314 61.300 -0.265 0.000 1.073 111 I CB 1.785 39.709 38.000 -0.127 0.000 1.251 111 I HN 0.484 nan 8.210 nan 0.000 0.426 112 K N 5.454 125.811 120.400 -0.073 0.000 2.502 112 K HA 0.847 5.167 4.320 -0.000 0.000 0.254 112 K C -1.658 175.017 176.600 0.125 0.000 0.947 112 K CA -0.401 55.928 56.287 0.070 0.000 0.834 112 K CB 1.884 34.499 32.500 0.192 0.000 1.112 112 K HN 0.764 nan 8.250 nan 0.000 0.427 113 A N 3.960 126.883 122.820 0.173 0.000 2.393 113 A HA 0.680 5.000 4.320 -0.000 0.000 0.306 113 A C -1.803 175.877 177.584 0.159 0.000 1.050 113 A CA -0.723 51.397 52.037 0.138 0.000 0.724 113 A CB 0.656 19.746 19.000 0.150 0.000 1.248 113 A HN 0.781 nan 8.150 nan 0.000 0.424 114 Y N -0.206 120.027 120.300 -0.112 0.000 2.625 114 Y HA 0.872 5.422 4.550 -0.000 0.000 0.338 114 Y C -0.726 174.968 175.900 -0.343 0.000 1.123 114 Y CA -1.180 56.691 58.100 -0.383 0.000 1.046 114 Y CB 1.404 39.461 38.460 -0.671 0.000 1.299 114 Y HN 0.771 nan 8.280 nan 0.000 0.464 115 R N 1.785 122.124 120.500 -0.268 0.000 2.564 115 R HA 0.738 5.078 4.340 -0.000 0.000 0.284 115 R C -2.528 173.673 176.300 -0.165 0.000 1.031 115 R CA -0.827 55.090 56.100 -0.304 0.000 0.904 115 R CB 2.354 32.331 30.300 -0.539 0.000 1.199 115 R HN 0.757 nan 8.270 nan 0.000 0.443 116 V N 5.990 125.860 119.914 -0.074 0.000 2.380 116 V HA 0.242 4.362 4.120 -0.000 0.000 0.286 116 V C 0.454 176.523 176.094 -0.042 0.000 1.015 116 V CA -0.371 61.918 62.300 -0.018 0.000 0.834 116 V CB 1.077 32.936 31.823 0.060 0.000 1.009 116 V HN 1.031 nan 8.190 nan 0.000 0.428 117 Q N 2.843 122.608 119.800 -0.058 0.000 2.015 117 Q HA -0.361 3.979 4.340 -0.000 0.000 0.393 117 Q C 1.441 177.410 176.000 -0.052 0.000 0.701 117 Q CA 2.483 58.258 55.803 -0.046 0.000 0.921 117 Q CB -0.542 28.186 28.738 -0.015 0.000 2.909 117 Q HN 0.724 nan 8.270 nan 0.000 0.814 118 R N 1.097 121.596 120.500 -0.001 0.000 2.210 118 R HA 0.118 4.458 4.340 -0.000 0.000 0.203 118 R C 0.174 176.531 176.300 0.095 0.000 1.010 118 R CA 0.261 56.398 56.100 0.061 0.000 1.008 118 R CB 0.146 30.480 30.300 0.057 0.000 0.923 118 R HN 0.328 nan 8.270 nan 0.000 0.469 119 E N 0.525 120.742 120.200 0.029 0.000 2.344 119 E HA 0.205 4.555 4.350 -0.000 0.000 0.270 119 E C -0.128 176.452 176.600 -0.035 0.000 1.021 119 E CA -0.177 56.236 56.400 0.022 0.000 0.887 119 E CB 1.278 30.985 29.700 0.013 0.000 0.997 119 E HN 0.227 nan 8.360 nan 0.000 0.429 120 G N 0.894 109.689 108.800 -0.007 0.000 2.533 120 G HA2 0.491 4.451 3.960 -0.000 0.000 0.304 120 G HA3 0.491 4.451 3.960 -0.000 0.000 0.304 120 G C -1.213 173.528 174.900 -0.264 0.000 1.263 120 G CA -0.453 44.578 45.100 -0.114 0.000 0.964 120 G HN 0.346 nan 8.290 nan 0.000 0.479 121 S N -0.484 114.915 115.700 -0.501 0.000 2.572 121 S HA 0.610 5.080 4.470 -0.000 0.000 0.274 121 S C -1.664 172.743 174.600 -0.322 0.000 1.150 121 S CA -0.544 57.361 58.200 -0.492 0.000 0.944 121 S CB 1.388 64.052 63.200 -0.894 0.000 1.071 121 S HN 0.999 nan 8.310 nan 0.000 0.479 122 L N 4.197 125.342 121.223 -0.130 0.000 2.386 122 L HA 0.744 5.083 4.340 -0.000 0.000 0.271 122 L C -0.937 175.937 176.870 0.007 0.000 0.993 122 L CA 0.027 54.845 54.840 -0.037 0.000 0.819 122 L CB 1.908 43.962 42.059 -0.007 0.000 1.294 122 L HN 0.810 nan 8.230 nan 0.000 0.414 123 Q N 3.988 123.816 119.800 0.046 0.000 2.269 123 Q HA 0.556 4.895 4.340 -0.000 0.000 0.263 123 Q C -2.125 173.923 176.000 0.080 0.000 0.983 123 Q CA -0.645 55.202 55.803 0.073 0.000 0.777 123 Q CB 2.152 30.956 28.738 0.110 0.000 1.273 123 Q HN 0.600 nan 8.270 nan 0.000 0.440 124 V N 3.991 123.953 119.914 0.080 0.000 2.398 124 V HA 0.668 4.787 4.120 -0.000 0.000 0.286 124 V C 1.041 177.204 176.094 0.115 0.000 1.026 124 V CA 0.620 62.972 62.300 0.087 0.000 0.868 124 V CB 0.623 32.497 31.823 0.085 0.000 0.982 124 V HN 1.089 nan 8.190 nan 0.000 0.443 125 G N 5.031 113.919 108.800 0.147 0.000 2.583 125 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.292 125 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.292 125 G C 0.523 175.504 174.900 0.135 0.000 1.203 125 G CA 0.628 45.819 45.100 0.153 0.000 0.987 125 G HN 0.655 nan 8.290 nan 0.000 0.554 126 N N 2.415 121.177 118.700 0.103 0.000 2.275 126 N HA 0.144 4.884 4.740 -0.000 0.000 0.236 126 N C 0.819 176.373 175.510 0.072 0.000 1.154 126 N CA 0.804 53.904 53.050 0.083 0.000 0.866 126 N CB 0.386 38.913 38.487 0.067 0.000 1.093 126 N HN 0.851 nan 8.380 nan 0.000 0.515 127 E N 0.256 120.501 120.200 0.075 0.000 2.409 127 E HA 0.351 4.701 4.350 -0.000 0.000 0.257 127 E C -0.160 176.473 176.600 0.054 0.000 1.150 127 E CA -0.593 55.844 56.400 0.061 0.000 0.942 127 E CB 0.956 30.692 29.700 0.061 0.000 0.979 127 E HN -0.031 nan 8.360 nan 0.000 0.447 128 A N 2.688 125.532 122.820 0.041 0.000 2.440 128 A HA 0.295 4.615 4.320 -0.000 0.000 0.251 128 A C -2.146 175.459 177.584 0.034 0.000 1.089 128 A CA -1.336 50.722 52.037 0.037 0.000 0.779 128 A CB -0.244 18.771 19.000 0.025 0.000 1.022 128 A HN 0.513 nan 8.150 nan 0.000 0.492 129 P HA 0.077 nan 4.420 nan 0.000 0.264 129 P C -0.508 176.794 177.300 0.003 0.000 1.193 129 P CA 0.121 63.238 63.100 0.029 0.000 0.763 129 P CB 0.252 31.979 31.700 0.046 0.000 0.810 130 I N 3.479 124.042 120.570 -0.011 0.000 2.371 130 I HA 0.216 4.386 4.170 -0.000 0.000 0.290 130 I C 1.041 177.132 176.117 -0.044 0.000 1.028 130 I CA 0.185 61.470 61.300 -0.025 0.000 1.345 130 I CB 0.312 38.298 38.000 -0.024 0.000 1.407 130 I HN 0.368 nan 8.210 nan 0.000 0.501 131 T N 2.227 116.757 114.554 -0.040 0.000 2.916 131 T HA 0.952 5.302 4.350 -0.000 0.000 0.292 131 T C -0.171 174.506 174.700 -0.037 0.000 1.055 131 T CA -0.754 61.316 62.100 -0.050 0.000 1.009 131 T CB 2.610 71.453 68.868 -0.041 0.000 1.118 131 T HN 0.895 nan 8.240 nan 0.000 0.497 132 G N -0.026 108.755 108.800 -0.031 0.000 2.488 132 G HA2 0.584 4.544 3.960 -0.000 0.000 0.301 132 G HA3 0.584 4.544 3.960 -0.000 0.000 0.301 132 G C -1.645 173.254 174.900 -0.001 0.000 1.339 132 G CA -0.854 44.230 45.100 -0.027 0.000 0.803 132 G HN 0.916 nan 8.290 nan 0.000 0.482 133 S N -0.800 114.892 115.700 -0.013 0.000 2.541 133 S HA 0.738 5.207 4.470 -0.000 0.000 0.271 133 S C 0.077 174.658 174.600 -0.033 0.000 1.133 133 S CA -0.206 58.007 58.200 0.021 0.000 0.876 133 S CB 1.655 64.867 63.200 0.019 0.000 1.105 133 S HN 1.514 nan 8.310 nan 0.000 0.470 134 S N 1.768 117.462 115.700 -0.010 0.000 2.614 134 S HA 0.591 5.060 4.470 -0.000 0.000 0.265 134 S C -2.874 171.708 174.600 -0.029 0.000 1.303 134 S CA -1.156 56.998 58.200 -0.076 0.000 1.000 134 S CB -0.319 62.848 63.200 -0.054 0.000 0.935 134 S HN 0.356 nan 8.310 nan 0.000 0.551 135 P HA 0.128 nan 4.420 nan 0.000 0.267 135 P C -0.340 176.953 177.300 -0.011 0.000 1.200 135 P CA -0.480 62.604 63.100 -0.026 0.000 0.772 135 P CB 0.203 31.884 31.700 -0.033 0.000 0.855 136 L N 2.411 123.630 121.223 -0.008 0.000 2.525 136 L HA 0.284 4.624 4.340 -0.000 0.000 0.278 136 L C 1.324 178.192 176.870 -0.003 0.000 1.218 136 L CA 2.258 57.097 54.840 -0.003 0.000 0.878 136 L CB -0.729 41.327 42.059 -0.004 0.000 1.127 136 L HN 0.763 nan 8.230 nan 0.000 0.492 137 G N 2.811 111.611 108.800 -0.001 0.000 3.288 137 G HA2 0.127 4.087 3.960 -0.000 0.000 0.195 137 G HA3 0.127 4.087 3.960 -0.000 0.000 0.195 137 G C -0.176 174.725 174.900 0.001 0.000 1.093 137 G CA 0.054 45.154 45.100 -0.001 0.000 0.852 137 G HN 1.221 nan 8.290 nan 0.000 0.453 138 A N 0.072 122.893 122.820 0.002 0.000 2.414 138 A HA 0.826 5.146 4.320 -0.000 0.000 0.306 138 A C 0.591 178.178 177.584 0.005 0.000 1.054 138 A CA 0.832 52.871 52.037 0.002 0.000 0.724 138 A CB 1.553 20.552 19.000 -0.000 0.000 1.267 138 A HN 1.402 nan 8.150 nan 0.000 0.418 139 T N -1.396 113.158 114.554 -0.000 0.000 3.016 139 T HA 0.286 4.636 4.350 -0.000 0.000 0.271 139 T C 0.237 174.924 174.700 -0.022 0.000 0.968 139 T CA 0.195 62.291 62.100 -0.007 0.000 0.891 139 T CB -0.099 68.765 68.868 -0.007 0.000 1.149 139 T HN 0.579 nan 8.240 nan 0.000 0.524 140 Q N 1.124 120.915 119.800 -0.016 0.000 2.333 140 Q HA 0.619 4.959 4.340 -0.000 0.000 0.267 140 Q C -1.427 174.562 176.000 -0.018 0.000 1.012 140 Q CA -0.635 55.156 55.803 -0.020 0.000 0.824 140 Q CB 2.880 31.614 28.738 -0.008 0.000 1.290 140 Q HN 0.366 nan 8.270 nan 0.000 0.449 141 L N 3.351 124.558 121.223 -0.027 0.000 2.260 141 L HA 0.323 4.662 4.340 -0.000 0.000 0.289 141 L C -1.055 175.822 176.870 0.012 0.000 1.057 141 L CA -0.491 54.339 54.840 -0.016 0.000 0.811 141 L CB 0.570 42.607 42.059 -0.037 0.000 1.184 141 L HN 0.579 nan 8.230 nan 0.000 0.429 142 D N 3.522 123.941 120.400 0.032 0.000 2.225 142 D HA 0.408 5.048 4.640 -0.000 0.000 0.248 142 D C -0.181 176.170 176.300 0.084 0.000 1.096 142 D CA 0.115 54.146 54.000 0.051 0.000 0.863 142 D CB 1.991 42.820 40.800 0.050 0.000 1.156 142 D HN 0.497 nan 8.370 nan 0.000 0.450 143 T N -0.391 114.216 114.554 0.087 0.000 2.893 143 T HA 0.085 4.435 4.350 -0.000 0.000 0.337 143 T C -0.335 174.428 174.700 0.105 0.000 1.587 143 T CA -0.721 61.452 62.100 0.121 0.000 1.066 143 T CB 1.286 70.238 68.868 0.141 0.000 1.414 143 T HN 0.264 nan 8.240 nan 0.000 0.488 144 D N 1.171 121.649 120.400 0.131 0.000 2.363 144 D HA 0.205 4.845 4.640 -0.000 0.000 0.220 144 D C 1.453 177.808 176.300 0.091 0.000 0.994 144 D CA 1.112 55.190 54.000 0.130 0.000 0.890 144 D CB -0.514 40.384 40.800 0.163 0.000 0.906 144 D HN 1.524 nan 8.370 nan 0.000 0.530 145 G N -0.336 108.497 108.800 0.054 0.000 2.164 145 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.212 145 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.212 145 G C 0.286 175.125 174.900 -0.101 0.000 1.031 145 G CA -0.005 45.059 45.100 -0.059 0.000 0.730 145 G HN 0.756 nan 8.290 nan 0.000 0.501 146 A N -0.622 122.206 122.820 0.014 0.000 2.340 146 A HA 0.861 5.181 4.320 -0.000 0.000 0.268 146 A C -0.111 177.375 177.584 -0.163 0.000 1.100 146 A CA 0.033 51.969 52.037 -0.169 0.000 0.803 146 A CB 1.330 20.203 19.000 -0.211 0.000 1.043 146 A HN 1.601 nan 8.150 nan 0.000 0.488 147 L N 1.871 122.871 121.223 -0.373 0.000 2.431 147 L HA 0.702 5.042 4.340 -0.000 0.000 0.266 147 L C -1.670 175.106 176.870 -0.156 0.000 0.978 147 L CA -0.390 54.422 54.840 -0.045 0.000 0.822 147 L CB 1.479 43.591 42.059 0.088 0.000 1.310 147 L HN 0.757 nan 8.230 nan 0.000 0.409 148 W N 5.927 127.411 121.300 0.305 0.000 2.785 148 W HA 0.540 5.200 4.660 -0.000 0.000 0.333 148 W C -1.416 175.259 176.519 0.260 0.000 1.062 148 W CA -0.785 56.733 57.345 0.289 0.000 1.233 148 W CB 2.248 31.849 29.460 0.235 0.000 1.413 148 W HN 0.299 nan 8.180 nan 0.000 0.489 149 L N 1.594 123.119 121.223 0.503 0.000 2.362 149 L HA 0.615 4.955 4.340 -0.000 0.000 0.275 149 L C 0.912 177.980 176.870 0.330 0.000 0.998 149 L CA 0.733 55.777 54.840 0.340 0.000 0.820 149 L CB 1.704 44.036 42.059 0.455 0.000 1.270 149 L HN 0.812 nan 8.230 nan 0.000 0.415 150 G N 2.565 111.377 108.800 0.021 0.000 2.257 150 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.267 150 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.267 150 G C 0.453 175.480 174.900 0.212 0.000 0.984 150 G CA 0.406 45.508 45.100 0.004 0.000 0.626 150 G HN 1.415 nan 8.290 nan 0.000 0.540 151 G N -1.551 107.395 108.800 0.242 0.000 2.489 151 G HA2 0.623 4.583 3.960 -0.000 0.000 0.291 151 G HA3 0.623 4.583 3.960 -0.000 0.000 0.291 151 G C -1.083 173.809 174.900 -0.012 0.000 1.487 151 G CA 0.136 45.297 45.100 0.101 0.000 0.795 151 G HN 0.955 nan 8.290 nan 0.000 0.513 152 M N 1.796 121.179 119.600 -0.362 0.000 2.007 152 M HA 0.320 4.800 4.480 -0.000 0.000 0.285 152 M C 1.115 176.929 176.300 -0.811 0.000 0.893 152 M CA -0.634 54.272 55.300 -0.657 0.000 0.925 152 M CB 1.151 33.331 32.600 -0.700 0.000 1.568 152 M HN 0.968 nan 8.290 nan 0.000 0.414 153 E N 4.100 123.794 120.200 -0.845 0.000 2.103 153 E HA -0.232 4.118 4.350 -0.000 0.000 0.229 153 E C -0.265 176.052 176.600 -0.472 0.000 1.061 153 E CA 1.882 57.933 56.400 -0.582 0.000 0.916 153 E CB 0.161 29.808 29.700 -0.088 0.000 0.806 153 E HN 0.698 nan 8.360 nan 0.000 0.489 154 R N 0.328 120.526 120.500 -0.504 0.000 2.490 154 R HA 0.527 4.867 4.340 -0.000 0.000 0.280 154 R C -0.379 175.629 176.300 -0.486 0.000 1.077 154 R CA -0.169 55.692 56.100 -0.398 0.000 1.065 154 R CB 0.940 31.028 30.300 -0.352 0.000 1.003 154 R HN 0.251 nan 8.270 nan 0.000 0.470 155 L N 0.373 121.386 121.223 -0.351 0.000 2.479 155 L HA 0.361 4.701 4.340 -0.000 0.000 0.255 155 L C -0.094 176.650 176.870 -0.208 0.000 1.026 155 L CA -0.038 54.592 54.840 -0.350 0.000 0.842 155 L CB 2.422 44.287 42.059 -0.324 0.000 1.444 155 L HN 0.890 nan 8.230 nan 0.000 0.409 156 S N -1.211 114.380 115.700 -0.182 0.000 2.364 156 S HA 0.010 4.480 4.470 -0.000 0.000 0.274 156 S C 1.166 175.758 174.600 -0.013 0.000 1.016 156 S CA 0.500 58.698 58.200 -0.004 0.000 1.332 156 S CB 0.040 63.229 63.200 -0.018 0.000 1.056 156 S HN 0.275 nan 8.310 nan 0.000 0.525 157 V N 3.607 123.429 119.914 -0.154 0.000 2.257 157 V HA -0.369 3.751 4.120 -0.000 0.000 0.257 157 V C 3.151 179.167 176.094 -0.131 0.000 1.077 157 V CA 2.664 64.886 62.300 -0.129 0.000 1.063 157 V CB -1.780 29.955 31.823 -0.146 0.000 0.664 157 V HN 0.797 nan 8.190 nan 0.000 0.450 158 A N 0.349 122.987 122.820 -0.304 0.000 1.968 158 A HA -0.347 3.973 4.320 -0.000 0.000 0.227 158 A C 1.718 179.055 177.584 -0.411 0.000 1.381 158 A CA 3.112 54.852 52.037 -0.495 0.000 0.697 158 A CB -0.854 17.638 19.000 -0.847 0.000 0.836 158 A HN 1.010 nan 8.150 nan 0.000 0.497 159 H N -2.331 116.715 119.070 -0.040 0.000 2.785 159 H HA 0.394 4.950 4.556 -0.000 0.000 0.268 159 H C 0.775 176.087 175.328 -0.027 0.000 1.153 159 H CA 0.307 56.337 56.048 -0.028 0.000 1.111 159 H CB -0.300 29.444 29.762 -0.029 0.000 1.633 159 H HN 0.749 nan 8.280 nan 0.000 0.576 160 K N 0.524 121.020 120.400 0.161 0.000 2.477 160 K HA 0.315 4.635 4.320 -0.000 0.000 0.208 160 K C -0.512 176.097 176.600 0.015 0.000 1.117 160 K CA -0.039 56.292 56.287 0.073 0.000 1.039 160 K CB 1.115 33.653 32.500 0.064 0.000 0.937 160 K HN 0.107 nan 8.250 nan 0.000 0.570 161 L N 1.442 122.666 121.223 0.001 0.000 2.359 161 L HA 0.534 4.874 4.340 -0.000 0.000 0.256 161 L C -2.623 174.281 176.870 0.056 0.000 1.026 161 L CA -2.691 52.132 54.840 -0.029 0.000 0.828 161 L CB 2.129 44.097 42.059 -0.152 0.000 1.406 161 L HN -0.144 nan 8.230 nan 0.000 0.413 162 P HA 0.025 nan 4.420 nan 0.000 0.266 162 P C 0.083 177.480 177.300 0.162 0.000 1.193 162 P CA -0.282 62.908 63.100 0.150 0.000 0.770 162 P CB 0.493 32.315 31.700 0.202 0.000 0.836 163 K N 2.210 122.655 120.400 0.075 0.000 2.127 163 K HA -0.219 4.101 4.320 -0.000 0.000 0.208 163 K C 1.877 178.491 176.600 0.024 0.000 1.047 163 K CA 2.034 58.339 56.287 0.030 0.000 0.927 163 K CB -1.175 31.326 32.500 0.001 0.000 0.716 163 K HN 0.549 nan 8.250 nan 0.000 0.450 164 A N 0.205 123.036 122.820 0.017 0.000 1.997 164 A HA -0.206 4.113 4.320 -0.000 0.000 0.221 164 A C 1.821 179.301 177.584 -0.175 0.000 1.172 164 A CA 1.529 53.506 52.037 -0.099 0.000 0.645 164 A CB -0.813 18.078 19.000 -0.183 0.000 0.813 164 A HN 0.365 nan 8.150 nan 0.000 0.454 165 Y N -0.257 120.041 120.300 -0.004 0.000 2.616 165 Y HA 0.044 4.594 4.550 -0.000 0.000 0.296 165 Y C 2.126 177.965 175.900 -0.101 0.000 1.154 165 Y CA 1.056 59.149 58.100 -0.012 0.000 1.325 165 Y CB 0.154 38.635 38.460 0.036 0.000 1.007 165 Y HN 0.251 nan 8.280 nan 0.000 0.542 166 S N -1.743 113.950 115.700 -0.012 0.000 2.603 166 S HA 0.104 4.574 4.470 -0.000 0.000 0.232 166 S C 0.465 175.012 174.600 -0.087 0.000 1.016 166 S CA -0.089 58.055 58.200 -0.092 0.000 0.976 166 S CB 0.350 63.481 63.200 -0.114 0.000 0.921 166 S HN 0.078 nan 8.310 nan 0.000 0.516 167 T N 2.641 117.156 114.554 -0.065 0.000 2.743 167 T HA 0.474 4.824 4.350 -0.000 0.000 0.292 167 T C 0.575 175.260 174.700 -0.026 0.000 0.972 167 T CA -0.460 61.610 62.100 -0.050 0.000 0.967 167 T CB 1.244 70.084 68.868 -0.048 0.000 0.926 167 T HN 0.270 nan 8.240 nan 0.000 0.459 168 G N 2.492 111.288 108.800 -0.008 0.000 2.353 168 G HA2 0.298 4.258 3.960 -0.000 0.000 0.239 168 G HA3 0.298 4.258 3.960 -0.000 0.000 0.239 168 G C -0.254 174.695 174.900 0.082 0.000 1.295 168 G CA -0.412 44.720 45.100 0.055 0.000 0.884 168 G HN 0.721 nan 8.290 nan 0.000 0.537 169 F N 2.702 122.633 119.950 -0.033 0.000 2.529 169 F HA 0.454 4.981 4.527 -0.000 0.000 0.365 169 F C 0.381 176.180 175.800 -0.001 0.000 1.102 169 F CA -0.396 57.559 58.000 -0.075 0.000 1.271 169 F CB 0.480 39.365 39.000 -0.191 0.000 1.120 169 F HN 0.236 nan 8.300 nan 0.000 0.579 170 I N 6.573 126.596 120.570 -0.912 0.000 2.411 170 I HA 0.627 4.797 4.170 -0.000 0.000 0.284 170 I C 0.162 175.606 176.117 -1.123 0.000 1.012 170 I CA -0.285 60.595 61.300 -0.700 0.000 1.119 170 I CB 0.890 38.680 38.000 -0.350 0.000 1.261 170 I HN 0.867 nan 8.210 nan 0.000 0.448 171 G N 4.649 112.941 108.800 -0.846 0.000 2.344 171 G HA2 0.287 4.247 3.960 -0.000 0.000 0.282 171 G HA3 0.287 4.247 3.960 -0.000 0.000 0.282 171 G C -1.887 173.080 174.900 0.111 0.000 1.281 171 G CA -0.497 44.318 45.100 -0.475 0.000 0.877 171 G HN 0.501 nan 8.290 nan 0.000 0.494 172 c N -0.290 118.428 118.600 0.197 0.000 2.614 172 c HA 0.899 5.469 4.570 -0.000 0.000 0.320 172 c C 0.004 174.347 174.090 0.422 0.000 1.200 172 c CA -0.375 56.147 56.329 0.321 0.000 1.700 172 c CB 0.592 43.155 42.510 0.089 0.000 2.275 172 c HN 0.628 nan 8.230 nan 0.000 0.492 173 I N 2.272 123.197 120.570 0.591 0.000 2.769 173 I HA 0.703 4.873 4.170 -0.000 0.000 0.298 173 I C -0.400 176.006 176.117 0.482 0.000 1.128 173 I CA -0.543 61.054 61.300 0.495 0.000 1.031 173 I CB 2.026 40.198 38.000 0.286 0.000 1.235 173 I HN 0.842 nan 8.210 nan 0.000 0.423 174 R N 2.210 122.911 120.500 0.334 0.000 2.716 174 R HA 0.429 4.769 4.340 -0.000 0.000 0.271 174 R C -1.647 174.688 176.300 0.059 0.000 1.028 174 R CA -0.767 55.413 56.100 0.132 0.000 0.883 174 R CB 1.328 31.577 30.300 -0.085 0.000 1.250 174 R HN 0.493 nan 8.270 nan 0.000 0.465 175 D N 0.361 120.769 120.400 0.014 0.000 2.803 175 D HA -0.110 4.529 4.640 -0.000 0.000 0.233 175 D C -0.649 175.661 176.300 0.016 0.000 1.182 175 D CA 0.789 54.789 54.000 -0.002 0.000 0.726 175 D CB -0.884 39.912 40.800 -0.007 0.000 0.987 175 D HN 0.334 nan 8.370 nan 0.000 0.412 176 V N 1.924 121.836 119.914 -0.005 0.000 2.461 176 V HA 0.307 4.427 4.120 -0.000 0.000 0.275 176 V C 0.773 176.851 176.094 -0.027 0.000 1.047 176 V CA -0.479 61.815 62.300 -0.009 0.000 0.955 176 V CB 1.562 33.363 31.823 -0.037 0.000 0.988 176 V HN 0.138 nan 8.190 nan 0.000 0.471 177 I N 5.927 126.509 120.570 0.020 0.000 2.418 177 I HA 0.454 4.624 4.170 -0.000 0.000 0.287 177 I C -0.308 175.843 176.117 0.057 0.000 1.008 177 I CA -0.667 60.639 61.300 0.010 0.000 1.104 177 I CB 1.617 39.629 38.000 0.019 0.000 1.264 177 I HN 0.221 nan 8.210 nan 0.000 0.438 178 V N 5.268 125.194 119.914 0.019 0.000 2.378 178 V HA 0.336 4.456 4.120 -0.000 0.000 0.288 178 V C -0.157 175.898 176.094 -0.064 0.000 1.016 178 V CA -0.544 61.773 62.300 0.028 0.000 0.840 178 V CB 1.280 33.151 31.823 0.079 0.000 0.994 178 V HN 0.779 nan 8.190 nan 0.000 0.431 179 D N 4.352 124.673 120.400 -0.132 0.000 2.689 179 D HA -0.201 4.439 4.640 -0.000 0.000 0.237 179 D C 1.023 177.251 176.300 -0.120 0.000 1.148 179 D CA 1.050 54.977 54.000 -0.122 0.000 0.656 179 D CB -0.585 40.147 40.800 -0.113 0.000 1.050 179 D HN 0.872 nan 8.370 nan 0.000 0.426 180 R N -2.558 117.872 120.500 -0.116 0.000 3.936 180 R HA -0.282 4.058 4.340 -0.000 0.000 0.366 180 R C 0.341 176.594 176.300 -0.078 0.000 1.158 180 R CA 1.552 57.583 56.100 -0.114 0.000 0.969 180 R CB -1.348 28.861 30.300 -0.151 0.000 1.504 180 R HN 0.539 nan 8.270 nan 0.000 0.538 181 Q N 0.490 120.251 119.800 -0.066 0.000 2.340 181 Q HA 0.315 4.654 4.340 -0.000 0.000 0.276 181 Q C -1.119 174.828 176.000 -0.087 0.000 1.048 181 Q CA -0.789 54.977 55.803 -0.062 0.000 0.832 181 Q CB 1.807 30.520 28.738 -0.043 0.000 1.373 181 Q HN 0.190 nan 8.270 nan 0.000 0.409 182 E N 2.113 122.240 120.200 -0.121 0.000 2.529 182 E HA 0.081 4.431 4.350 -0.000 0.000 0.259 182 E C -1.155 175.252 176.600 -0.321 0.000 0.966 182 E CA -0.053 56.212 56.400 -0.226 0.000 0.937 182 E CB 0.495 30.023 29.700 -0.287 0.000 0.923 182 E HN 0.549 nan 8.360 nan 0.000 0.468 183 L N 5.932 126.978 121.223 -0.296 0.000 2.265 183 L HA 0.232 4.572 4.340 -0.000 0.000 0.289 183 L C -1.151 175.528 176.870 -0.317 0.000 1.033 183 L CA -0.350 54.318 54.840 -0.287 0.000 0.814 183 L CB 0.871 42.762 42.059 -0.280 0.000 1.203 183 L HN 0.545 nan 8.230 nan 0.000 0.423 184 H N 5.787 124.837 119.070 -0.032 0.000 3.004 184 H HA 0.203 4.759 4.556 -0.000 0.000 0.267 184 H C 1.100 176.481 175.328 0.087 0.000 1.165 184 H CA -0.175 55.892 56.048 0.031 0.000 1.450 184 H CB 0.582 30.376 29.762 0.053 0.000 1.488 184 H HN 0.652 nan 8.280 nan 0.000 0.478 185 L N 2.212 123.536 121.223 0.169 0.000 2.081 185 L HA -0.236 4.104 4.340 -0.000 0.000 0.212 185 L C 1.469 178.537 176.870 0.330 0.000 1.080 185 L CA 0.995 55.996 54.840 0.268 0.000 0.754 185 L CB -0.308 41.886 42.059 0.226 0.000 0.893 185 L HN 0.489 nan 8.230 nan 0.000 0.433 186 V N -1.635 118.421 119.914 0.238 0.000 2.581 186 V HA -0.042 4.078 4.120 -0.000 0.000 0.240 186 V C 2.322 178.504 176.094 0.147 0.000 1.054 186 V CA 0.912 63.311 62.300 0.164 0.000 1.076 186 V CB -0.186 31.721 31.823 0.140 0.000 0.748 186 V HN 0.253 nan 8.190 nan 0.000 0.474 187 E N 0.429 120.723 120.200 0.156 0.000 2.107 187 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 187 E C 1.742 178.426 176.600 0.139 0.000 0.982 187 E CA 1.048 57.509 56.400 0.103 0.000 0.809 187 E CB -0.242 29.474 29.700 0.028 0.000 0.756 187 E HN 0.538 nan 8.360 nan 0.000 0.459 188 D N 0.612 121.163 120.400 0.251 0.000 2.323 188 D HA 0.047 4.687 4.640 -0.000 0.000 0.209 188 D C 0.519 177.009 176.300 0.317 0.000 0.973 188 D CA 0.292 54.477 54.000 0.309 0.000 0.874 188 D CB -0.115 40.905 40.800 0.366 0.000 0.930 188 D HN 0.025 nan 8.370 nan 0.000 0.521 189 A N 0.310 123.254 122.820 0.207 0.000 2.520 189 A HA 0.162 4.482 4.320 -0.000 0.000 0.235 189 A C 1.128 178.637 177.584 -0.126 0.000 1.065 189 A CA 0.216 52.127 52.037 -0.211 0.000 0.764 189 A CB 0.280 19.166 19.000 -0.189 0.000 1.002 189 A HN 0.185 nan 8.150 nan 0.000 0.502 190 L N 1.128 122.232 121.223 -0.199 0.000 2.515 190 L HA 0.067 4.407 4.340 -0.000 0.000 0.202 190 L C 1.589 178.402 176.870 -0.095 0.000 1.056 190 L CA 0.450 55.228 54.840 -0.103 0.000 0.847 190 L CB -0.450 41.560 42.059 -0.081 0.000 1.131 190 L HN 0.894 nan 8.230 nan 0.000 0.484 191 N N 0.808 119.433 118.700 -0.126 0.000 2.482 191 N HA -0.146 4.594 4.740 -0.000 0.000 0.220 191 N C 0.047 175.488 175.510 -0.115 0.000 1.255 191 N CA 0.127 53.118 53.050 -0.098 0.000 0.850 191 N CB -0.828 37.603 38.487 -0.092 0.000 1.127 191 N HN 0.230 nan 8.380 nan 0.000 0.475 192 N N 2.017 120.657 118.700 -0.100 0.000 2.777 192 N HA -0.132 4.608 4.740 -0.000 0.000 0.301 192 N C -2.188 173.257 175.510 -0.108 0.000 1.107 192 N CA 0.269 53.267 53.050 -0.087 0.000 0.790 192 N CB 0.007 38.459 38.487 -0.058 0.000 0.980 192 N HN 0.440 nan 8.380 nan 0.000 0.584 193 P HA 0.268 nan 4.420 nan 0.000 0.301 193 P C -0.606 176.620 177.300 -0.123 0.000 1.309 193 P CA -0.390 62.619 63.100 -0.151 0.000 0.782 193 P CB 0.681 32.267 31.700 -0.190 0.000 1.282 194 T N 1.553 116.029 114.554 -0.130 0.000 2.811 194 T HA 0.287 4.637 4.350 -0.000 0.000 0.309 194 T C 0.397 175.001 174.700 -0.161 0.000 1.005 194 T CA -0.275 61.754 62.100 -0.118 0.000 0.955 194 T CB -0.549 68.261 68.868 -0.096 0.000 0.970 194 T HN 0.132 nan 8.240 nan 0.000 0.496 195 I N 4.684 125.152 120.570 -0.171 0.000 2.533 195 I HA 0.180 4.350 4.170 -0.000 0.000 0.284 195 I C 0.025 175.942 176.117 -0.334 0.000 1.109 195 I CA -0.309 60.832 61.300 -0.264 0.000 1.412 195 I CB 0.159 38.007 38.000 -0.254 0.000 1.396 195 I HN 0.388 nan 8.210 nan 0.000 0.543 196 L N 7.205 128.212 121.223 -0.360 0.000 2.362 196 L HA 0.380 4.720 4.340 -0.000 0.000 0.275 196 L C 0.065 176.747 176.870 -0.314 0.000 0.998 196 L CA -0.376 54.297 54.840 -0.279 0.000 0.820 196 L CB 1.278 43.243 42.059 -0.157 0.000 1.270 196 L HN 0.396 nan 8.230 nan 0.000 0.415 197 H N 1.534 120.614 119.070 0.016 0.000 2.489 197 H HA 0.193 4.749 4.556 -0.000 0.000 0.322 197 H C 0.150 175.525 175.328 0.077 0.000 1.091 197 H CA -0.602 55.478 56.048 0.053 0.000 1.291 197 H CB 1.648 31.441 29.762 0.052 0.000 1.436 197 H HN 0.702 nan 8.280 nan 0.000 0.480 198 c N 0.000 118.746 118.600 0.243 0.000 2.653 198 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 198 c CA 0.000 56.458 56.329 0.215 0.000 1.963 198 c CB 0.000 42.702 42.510 0.320 0.000 2.134 198 c HN 0.000 nan 8.230 nan 0.000 0.568