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 1bfo_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIKMTQSPSF LSASVGDRVT LNcKASQNID KYLNWYQQKL GESPKLLIYN DATA SEQUENCE TNNLQTGIPS RFSGSGSGTD FTLTISSLQP EDVATYFcLQ HISRPRTFGT DATA SEQUENCE GTKLELKRAN AAPTVSIFPP STEQLATGGA SVVcLMNKFY PRDISVKWKI DATA SEQUENCE DGTERNGVLN SVTDQDSADS TYSMSSTLSL TKADYQSHNL YTcQVVHKTS DATA SEQUENCE SSPVVAKNFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.301 176.300 0.002 0.000 2.045 1 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 1 D CB 0.000 40.801 40.800 0.001 0.000 0.688 2 I N 1.087 121.655 120.570 -0.003 0.000 2.304 2 I HA 0.220 4.390 4.170 0.000 0.000 0.291 2 I C 0.419 176.538 176.117 0.004 0.000 1.018 2 I CA -0.483 60.818 61.300 0.000 0.000 1.260 2 I CB 0.861 38.855 38.000 -0.010 0.000 1.390 2 I HN 0.037 nan 8.210 nan 0.000 0.475 3 K N 7.823 128.233 120.400 0.016 0.000 2.262 3 K HA 0.405 4.725 4.320 0.000 0.000 0.282 3 K C -0.704 175.914 176.600 0.029 0.000 1.066 3 K CA -0.617 55.685 56.287 0.024 0.000 0.901 3 K CB 0.664 33.182 32.500 0.030 0.000 1.089 3 K HN 0.463 nan 8.250 nan 0.000 0.476 4 M N 3.167 122.785 119.600 0.029 0.000 2.209 4 M HA 0.219 4.699 4.480 0.000 0.000 0.355 4 M C -0.413 175.925 176.300 0.063 0.000 1.171 4 M CA -0.280 55.037 55.300 0.030 0.000 1.069 4 M CB 1.163 33.762 32.600 -0.001 0.000 1.622 4 M HN 0.514 nan 8.290 nan 0.000 0.459 5 T N 3.628 118.226 114.554 0.072 0.000 2.829 5 T HA 0.568 4.918 4.350 0.000 0.000 0.280 5 T C -0.229 174.539 174.700 0.113 0.000 0.999 5 T CA -0.698 61.458 62.100 0.094 0.000 0.983 5 T CB 1.967 70.887 68.868 0.086 0.000 0.968 5 T HN 0.507 nan 8.240 nan 0.000 0.446 6 Q N 1.096 120.979 119.800 0.138 0.000 2.377 6 Q HA 0.777 5.117 4.340 0.000 0.000 0.271 6 Q C -0.910 175.185 176.000 0.159 0.000 1.077 6 Q CA -0.860 55.045 55.803 0.169 0.000 0.820 6 Q CB 2.477 31.340 28.738 0.207 0.000 1.347 6 Q HN 0.586 nan 8.270 nan 0.000 0.444 7 S N 1.179 116.979 115.700 0.167 0.000 2.537 7 S HA 0.621 5.092 4.470 0.000 0.000 0.270 7 S C -2.700 171.974 174.600 0.124 0.000 1.142 7 S CA -1.169 57.112 58.200 0.135 0.000 0.870 7 S CB 1.678 64.945 63.200 0.112 0.000 1.112 7 S HN 0.416 nan 8.310 nan 0.000 0.466 8 P HA 0.288 nan 4.420 nan 0.000 0.282 8 P C 0.499 177.877 177.300 0.129 0.000 1.287 8 P CA -0.383 62.780 63.100 0.105 0.000 0.792 8 P CB 0.818 32.570 31.700 0.087 0.000 1.163 9 S N -0.788 115.003 115.700 0.151 0.000 2.395 9 S HA 0.029 4.499 4.470 0.000 0.000 0.225 9 S C 0.579 175.324 174.600 0.242 0.000 1.027 9 S CA 0.362 58.668 58.200 0.176 0.000 0.965 9 S CB -0.597 62.702 63.200 0.164 0.000 0.812 9 S HN 0.448 nan 8.310 nan 0.000 0.482 10 F N 1.128 121.120 119.950 0.070 0.000 2.522 10 F HA 0.759 5.286 4.527 0.000 0.000 0.324 10 F C -1.184 174.659 175.800 0.072 0.000 1.077 10 F CA -1.842 56.201 58.000 0.072 0.000 0.944 10 F CB 2.057 41.095 39.000 0.064 0.000 1.175 10 F HN 0.138 nan 8.300 nan 0.000 0.468 11 L N 4.534 125.227 121.223 -0.884 0.000 2.580 11 L HA 0.470 4.810 4.340 0.000 0.000 0.266 11 L C -1.527 174.913 176.870 -0.716 0.000 0.955 11 L CA -0.110 54.380 54.840 -0.582 0.000 0.886 11 L CB 1.730 43.641 42.059 -0.246 0.000 1.263 11 L HN 0.534 nan 8.230 nan 0.000 0.406 12 S N 3.879 119.293 115.700 -0.478 0.000 2.429 12 S HA 0.963 5.433 4.470 0.000 0.000 0.302 12 S C -0.496 174.045 174.600 -0.099 0.000 1.115 12 S CA 0.271 58.335 58.200 -0.227 0.000 1.095 12 S CB 0.773 63.972 63.200 -0.000 0.000 0.987 12 S HN 1.127 nan 8.310 nan 0.000 0.474 13 A N 3.750 126.524 122.820 -0.078 0.000 2.539 13 A HA 0.787 5.107 4.320 0.000 0.000 0.296 13 A C -0.344 177.212 177.584 -0.047 0.000 1.073 13 A CA -0.750 51.251 52.037 -0.060 0.000 0.700 13 A CB 1.573 20.522 19.000 -0.085 0.000 1.296 13 A HN 0.712 nan 8.150 nan 0.000 0.405 14 S N -0.048 115.625 115.700 -0.045 0.000 2.584 14 S HA 0.393 4.863 4.470 0.000 0.000 0.273 14 S C 0.420 174.985 174.600 -0.058 0.000 1.311 14 S CA -0.351 57.819 58.200 -0.050 0.000 1.034 14 S CB 1.486 64.660 63.200 -0.043 0.000 0.939 14 S HN 1.563 nan 8.310 nan 0.000 0.513 15 V N 3.079 122.957 119.914 -0.060 0.000 2.557 15 V HA 0.453 4.573 4.120 0.000 0.000 0.301 15 V C 1.170 177.226 176.094 -0.063 0.000 1.026 15 V CA 1.689 63.952 62.300 -0.061 0.000 1.137 15 V CB -0.158 31.631 31.823 -0.057 0.000 0.917 15 V HN 1.274 nan 8.190 nan 0.000 0.484 16 G N 4.279 113.035 108.800 -0.073 0.000 2.259 16 G HA2 -0.186 3.774 3.960 0.000 0.000 0.217 16 G HA3 -0.186 3.774 3.960 0.000 0.000 0.217 16 G C 0.000 174.852 174.900 -0.081 0.000 1.001 16 G CA 0.134 45.189 45.100 -0.075 0.000 0.627 16 G HN 0.801 nan 8.290 nan 0.000 0.501 17 D N 0.270 120.622 120.400 -0.080 0.000 2.371 17 D HA 0.503 5.143 4.640 0.000 0.000 0.242 17 D C 0.818 177.056 176.300 -0.103 0.000 1.218 17 D CA -0.052 53.899 54.000 -0.081 0.000 0.945 17 D CB 0.537 41.294 40.800 -0.071 0.000 1.137 17 D HN 0.346 nan 8.370 nan 0.000 0.464 18 R N 0.150 120.592 120.500 -0.096 0.000 2.254 18 R HA 0.463 4.803 4.340 0.000 0.000 0.318 18 R C -1.464 174.767 176.300 -0.114 0.000 1.031 18 R CA -0.389 55.644 56.100 -0.111 0.000 0.905 18 R CB 0.415 30.661 30.300 -0.090 0.000 1.050 18 R HN 0.131 nan 8.270 nan 0.000 0.456 19 V N 3.661 123.488 119.914 -0.145 0.000 2.735 19 V HA 0.543 4.663 4.120 0.000 0.000 0.310 19 V C -0.578 175.422 176.094 -0.158 0.000 1.061 19 V CA -0.702 61.511 62.300 -0.146 0.000 0.913 19 V CB 2.499 34.218 31.823 -0.173 0.000 1.005 19 V HN 0.875 nan 8.190 nan 0.000 0.428 20 T N 5.533 120.012 114.554 -0.126 0.000 2.840 20 T HA 0.628 4.978 4.350 0.000 0.000 0.287 20 T C -0.678 173.971 174.700 -0.085 0.000 0.991 20 T CA -0.299 61.734 62.100 -0.112 0.000 0.964 20 T CB 0.916 69.745 68.868 -0.065 0.000 0.954 20 T HN 0.359 nan 8.240 nan 0.000 0.438 21 L N 4.129 125.281 121.223 -0.118 0.000 2.307 21 L HA 0.550 4.890 4.340 0.000 0.000 0.284 21 L C 0.099 177.081 176.870 0.187 0.000 1.023 21 L CA -1.010 53.822 54.840 -0.014 0.000 0.810 21 L CB 1.080 43.049 42.059 -0.149 0.000 1.231 21 L HN 0.495 nan 8.230 nan 0.000 0.423 22 N N 1.833 120.682 118.700 0.247 0.000 2.417 22 N HA 0.456 5.196 4.740 0.000 0.000 0.300 22 N C -1.255 174.464 175.510 0.348 0.000 1.102 22 N CA -0.347 52.880 53.050 0.294 0.000 0.886 22 N CB 2.496 41.089 38.487 0.177 0.000 1.203 22 N HN 0.495 nan 8.380 nan 0.000 0.496 23 c N 1.745 120.547 118.600 0.338 0.000 2.516 23 c HA 0.429 4.999 4.570 0.000 0.000 0.338 23 c C -0.707 173.521 174.090 0.229 0.000 1.132 23 c CA -0.810 55.642 56.329 0.205 0.000 1.310 23 c CB 0.111 42.614 42.510 -0.011 0.000 1.898 23 c HN 0.777 nan 8.230 nan 0.000 0.452 24 K N 4.646 125.144 120.400 0.163 0.000 2.323 24 K HA 0.784 5.104 4.320 0.000 0.000 0.259 24 K C -0.109 176.567 176.600 0.126 0.000 0.947 24 K CA -0.176 56.213 56.287 0.170 0.000 0.819 24 K CB 1.648 34.223 32.500 0.124 0.000 1.109 24 K HN 0.887 nan 8.250 nan 0.000 0.429 25 A N 1.669 124.582 122.820 0.155 0.000 2.257 25 A HA 0.297 4.617 4.320 0.000 0.000 0.289 25 A C 0.496 178.131 177.584 0.084 0.000 1.095 25 A CA -0.261 51.833 52.037 0.094 0.000 0.836 25 A CB 0.745 19.816 19.000 0.118 0.000 1.111 25 A HN 0.839 nan 8.150 nan 0.000 0.497 26 S N -0.878 114.856 115.700 0.057 0.000 2.568 26 S HA 0.341 4.811 4.470 0.000 0.000 0.232 26 S C 0.177 174.803 174.600 0.044 0.000 0.975 26 S CA -0.245 57.984 58.200 0.049 0.000 0.949 26 S CB -0.203 63.020 63.200 0.038 0.000 0.829 26 S HN 0.675 nan 8.310 nan 0.000 0.479 27 Q N 0.673 120.504 119.800 0.053 0.000 2.522 27 Q HA 0.322 4.663 4.340 0.000 0.000 0.285 27 Q C -1.624 174.417 176.000 0.068 0.000 0.982 27 Q CA -0.844 54.988 55.803 0.047 0.000 0.805 27 Q CB 0.973 29.730 28.738 0.033 0.000 1.457 27 Q HN 0.244 nan 8.270 nan 0.000 0.394 28 N N 1.627 120.365 118.700 0.063 0.000 2.483 28 N HA 0.069 4.809 4.740 0.000 0.000 0.264 28 N C -0.072 175.496 175.510 0.096 0.000 1.197 28 N CA 0.336 53.438 53.050 0.086 0.000 0.927 28 N CB 0.653 39.177 38.487 0.062 0.000 1.065 28 N HN 0.539 nan 8.380 nan 0.000 0.461 29 I N 1.925 122.582 120.570 0.145 0.000 4.025 29 I HA 0.051 4.221 4.170 0.000 0.000 0.336 29 I C 1.032 177.255 176.117 0.177 0.000 1.390 29 I CA -0.094 61.283 61.300 0.128 0.000 1.099 29 I CB -1.529 36.513 38.000 0.070 0.000 1.049 29 I HN 0.635 nan 8.210 nan 0.000 0.394 30 D N 3.037 123.534 120.400 0.161 0.000 3.996 30 D HA -0.369 4.271 4.640 0.000 0.000 0.140 30 D C 1.267 177.629 176.300 0.104 0.000 0.829 30 D CA 2.943 57.003 54.000 0.101 0.000 1.111 30 D CB -0.527 40.318 40.800 0.075 0.000 0.516 30 D HN 0.339 nan 8.370 nan 0.000 0.517 31 K N -0.853 119.478 120.400 -0.115 0.000 2.355 31 K HA 0.220 4.540 4.320 0.000 0.000 0.198 31 K C 0.187 176.655 176.600 -0.221 0.000 1.039 31 K CA 0.290 56.488 56.287 -0.149 0.000 1.075 31 K CB -0.128 32.209 32.500 -0.271 0.000 0.870 31 K HN 0.415 nan 8.250 nan 0.000 0.540 32 Y N 1.934 122.194 120.300 -0.068 0.000 2.568 32 Y HA 0.368 4.918 4.550 0.000 0.000 0.338 32 Y C -0.499 175.260 175.900 -0.234 0.000 1.245 32 Y CA -0.872 57.074 58.100 -0.256 0.000 1.667 32 Y CB 0.056 38.092 38.460 -0.707 0.000 1.568 32 Y HN 0.037 nan 8.280 nan 0.000 0.471 33 L N 3.008 124.207 121.223 -0.040 0.000 2.470 33 L HA 0.584 4.924 4.340 0.000 0.000 0.268 33 L C -1.473 175.307 176.870 -0.150 0.000 0.964 33 L CA -0.498 54.176 54.840 -0.277 0.000 0.839 33 L CB 1.385 42.842 42.059 -1.004 0.000 1.276 33 L HN 0.350 nan 8.230 nan 0.000 0.403 34 N N 2.760 121.352 118.700 -0.179 0.000 2.402 34 N HA 0.621 5.361 4.740 0.000 0.000 0.294 34 N C -1.934 173.379 175.510 -0.327 0.000 1.203 34 N CA -0.251 52.697 53.050 -0.170 0.000 0.838 34 N CB 1.394 39.809 38.487 -0.120 0.000 1.306 34 N HN 0.448 nan 8.380 nan 0.000 0.510 35 W N 0.408 121.555 121.300 -0.256 0.000 2.739 35 W HA 0.479 5.139 4.660 0.000 0.000 0.331 35 W C -1.015 175.291 176.519 -0.354 0.000 1.049 35 W CA -0.474 56.797 57.345 -0.123 0.000 1.234 35 W CB 0.966 30.405 29.460 -0.035 0.000 1.404 35 W HN 0.337 nan 8.180 nan 0.000 0.477 36 Y N 1.167 121.739 120.300 0.453 0.000 2.499 36 Y HA 0.402 4.952 4.550 0.000 0.000 0.347 36 Y C -0.080 175.956 175.900 0.226 0.000 0.987 36 Y CA -1.386 56.899 58.100 0.309 0.000 1.044 36 Y CB 2.162 40.818 38.460 0.326 0.000 1.245 36 Y HN 0.298 nan 8.280 nan 0.000 0.461 37 Q N 2.602 122.511 119.800 0.182 0.000 2.316 37 Q HA 0.371 4.712 4.340 0.000 0.000 0.264 37 Q C -1.411 174.554 176.000 -0.059 0.000 0.987 37 Q CA -0.854 54.862 55.803 -0.144 0.000 0.852 37 Q CB 1.622 30.283 28.738 -0.128 0.000 1.287 37 Q HN 0.792 nan 8.270 nan 0.000 0.448 38 Q N 3.963 123.672 119.800 -0.151 0.000 2.347 38 Q HA 0.331 4.671 4.340 0.000 0.000 0.265 38 Q C -1.313 174.643 176.000 -0.073 0.000 1.024 38 Q CA -0.491 55.297 55.803 -0.024 0.000 0.731 38 Q CB 1.234 30.035 28.738 0.105 0.000 1.245 38 Q HN 0.509 nan 8.270 nan 0.000 0.472 39 K N 1.584 121.960 120.400 -0.040 0.000 2.117 39 K HA 0.232 4.552 4.320 0.000 0.000 0.240 39 K C -0.239 176.362 176.600 0.002 0.000 1.031 39 K CA -0.747 55.526 56.287 -0.024 0.000 0.909 39 K CB 0.546 33.044 32.500 -0.003 0.000 1.097 39 K HN 0.529 nan 8.250 nan 0.000 0.492 40 L N 1.292 122.523 121.223 0.013 0.000 2.559 40 L HA 0.100 4.440 4.340 0.000 0.000 0.274 40 L C 0.772 177.653 176.870 0.018 0.000 1.205 40 L CA 1.469 56.322 54.840 0.023 0.000 0.907 40 L CB -0.401 41.676 42.059 0.031 0.000 1.153 40 L HN 0.854 nan 8.230 nan 0.000 0.490 41 G N 2.893 111.703 108.800 0.017 0.000 2.198 41 G HA2 -0.241 3.719 3.960 0.000 0.000 0.260 41 G HA3 -0.241 3.719 3.960 0.000 0.000 0.260 41 G C 0.089 174.993 174.900 0.008 0.000 1.025 41 G CA 0.558 45.664 45.100 0.011 0.000 0.769 41 G HN 0.721 nan 8.290 nan 0.000 0.507 42 E N -0.469 119.737 120.200 0.010 0.000 2.393 42 E HA 0.563 4.913 4.350 0.000 0.000 0.273 42 E C 0.093 176.698 176.600 0.008 0.000 0.918 42 E CA -0.407 55.998 56.400 0.009 0.000 0.773 42 E CB 1.626 31.334 29.700 0.013 0.000 1.275 42 E HN 0.448 nan 8.360 nan 0.000 0.451 43 S N 0.874 116.577 115.700 0.006 0.000 2.565 43 S HA 0.318 4.788 4.470 0.000 0.000 0.276 43 S C -2.388 172.227 174.600 0.025 0.000 1.326 43 S CA -1.204 56.995 58.200 -0.002 0.000 1.045 43 S CB 0.354 63.549 63.200 -0.008 0.000 0.918 43 S HN 0.171 nan 8.310 nan 0.000 0.505 44 P HA 0.099 nan 4.420 nan 0.000 0.266 44 P C -0.602 176.788 177.300 0.151 0.000 1.193 44 P CA 0.021 63.182 63.100 0.102 0.000 0.770 44 P CB 0.266 31.991 31.700 0.042 0.000 0.836 45 K N 2.494 123.029 120.400 0.225 0.000 2.371 45 K HA 0.501 4.821 4.320 0.000 0.000 0.251 45 K C -1.081 175.707 176.600 0.313 0.000 0.934 45 K CA -1.181 55.239 56.287 0.221 0.000 0.798 45 K CB 1.263 33.826 32.500 0.105 0.000 1.204 45 K HN 0.136 nan 8.250 nan 0.000 0.427 46 L N 4.276 125.662 121.223 0.271 0.000 2.418 46 L HA 0.112 4.452 4.340 0.000 0.000 0.274 46 L C 0.162 176.993 176.870 -0.066 0.000 1.135 46 L CA 0.237 55.082 54.840 0.008 0.000 0.870 46 L CB 0.136 42.236 42.059 0.068 0.000 1.154 46 L HN 0.939 nan 8.230 nan 0.000 0.462 47 L N 5.147 126.273 121.223 -0.162 0.000 2.347 47 L HA 0.347 4.687 4.340 0.000 0.000 0.196 47 L C 0.138 176.945 176.870 -0.104 0.000 1.072 47 L CA 0.301 55.045 54.840 -0.159 0.000 0.817 47 L CB 0.248 42.178 42.059 -0.214 0.000 1.029 47 L HN 0.494 nan 8.230 nan 0.000 0.478 48 I N -1.211 119.329 120.570 -0.050 0.000 2.722 48 I HA 0.212 4.382 4.170 0.000 0.000 0.295 48 I C -1.578 174.581 176.117 0.069 0.000 1.161 48 I CA -0.869 60.429 61.300 -0.003 0.000 1.032 48 I CB 2.401 40.438 38.000 0.061 0.000 1.244 48 I HN -0.062 nan 8.210 nan 0.000 0.421 49 Y N 3.472 123.779 120.300 0.011 0.000 2.376 49 Y HA 0.588 5.138 4.550 0.000 0.000 0.340 49 Y C -0.182 175.770 175.900 0.087 0.000 0.965 49 Y CA -1.415 56.700 58.100 0.024 0.000 1.078 49 Y CB 1.106 39.569 38.460 0.004 0.000 1.193 49 Y HN 0.614 nan 8.280 nan 0.000 0.452 50 N N 3.128 121.997 118.700 0.282 0.000 2.688 50 N HA -0.257 4.483 4.740 0.000 0.000 0.261 50 N C 0.842 176.415 175.510 0.105 0.000 1.116 50 N CA 1.466 54.623 53.050 0.177 0.000 0.689 50 N CB -1.365 37.234 38.487 0.187 0.000 0.882 50 N HN 1.440 nan 8.380 nan 0.000 0.554 51 T N -1.671 112.975 114.554 0.153 0.000 10.334 51 T HA -0.398 3.952 4.350 0.000 0.000 0.417 51 T C 0.469 175.303 174.700 0.224 0.000 1.453 51 T CA 2.646 64.920 62.100 0.291 0.000 2.443 51 T CB -1.609 67.546 68.868 0.480 0.000 2.935 51 T HN 0.959 nan 8.240 nan 0.000 1.124 52 N N -0.543 118.203 118.700 0.077 0.000 2.453 52 N HA 0.171 4.911 4.740 0.000 0.000 0.267 52 N C -0.993 174.448 175.510 -0.114 0.000 1.482 52 N CA -0.792 52.264 53.050 0.010 0.000 0.841 52 N CB 0.527 39.028 38.487 0.023 0.000 1.408 52 N HN 0.324 nan 8.380 nan 0.000 0.490 53 N N 1.672 120.204 118.700 -0.279 0.000 2.424 53 N HA 0.315 5.055 4.740 0.000 0.000 0.271 53 N C -0.427 174.799 175.510 -0.473 0.000 0.985 53 N CA -0.337 52.414 53.050 -0.498 0.000 0.921 53 N CB 2.340 40.202 38.487 -1.043 0.000 1.149 53 N HN 0.212 nan 8.380 nan 0.000 0.492 54 L N 1.376 122.457 121.223 -0.236 0.000 2.453 54 L HA 0.138 4.478 4.340 0.000 0.000 0.261 54 L C 0.888 177.701 176.870 -0.096 0.000 1.179 54 L CA -0.268 54.498 54.840 -0.124 0.000 0.813 54 L CB 0.576 42.615 42.059 -0.033 0.000 1.110 54 L HN 0.415 nan 8.230 nan 0.000 0.466 55 Q N 0.645 120.454 119.800 0.015 0.000 2.199 55 Q HA 0.235 4.575 4.340 0.000 0.000 0.232 55 Q C -0.707 175.344 176.000 0.085 0.000 0.969 55 Q CA -0.354 55.534 55.803 0.141 0.000 0.925 55 Q CB 1.334 30.156 28.738 0.141 0.000 1.198 55 Q HN 0.569 nan 8.270 nan 0.000 0.494 56 T N 1.597 116.209 114.554 0.097 0.000 2.902 56 T HA 0.406 4.756 4.350 0.000 0.000 0.301 56 T C 0.773 175.504 174.700 0.052 0.000 1.012 56 T CA 0.923 63.063 62.100 0.067 0.000 1.151 56 T CB -0.067 68.838 68.868 0.063 0.000 0.946 56 T HN 0.941 nan 8.240 nan 0.000 0.542 57 G N 2.831 111.659 108.800 0.047 0.000 2.159 57 G HA2 -0.230 3.731 3.960 0.000 0.000 0.256 57 G HA3 -0.230 3.731 3.960 0.000 0.000 0.256 57 G C 0.157 175.088 174.900 0.052 0.000 0.977 57 G CA 0.121 45.248 45.100 0.045 0.000 0.652 57 G HN 0.879 nan 8.290 nan 0.000 0.531 58 I N 2.083 122.686 120.570 0.055 0.000 2.385 58 I HA 0.554 4.724 4.170 0.000 0.000 0.294 58 I C -1.464 174.736 176.117 0.138 0.000 0.988 58 I CA -2.571 58.775 61.300 0.076 0.000 1.265 58 I CB 1.457 39.461 38.000 0.006 0.000 1.388 58 I HN -0.010 nan 8.210 nan 0.000 0.480 59 P HA -0.019 nan 4.420 nan 0.000 0.266 59 P C 0.452 177.848 177.300 0.160 0.000 1.193 59 P CA -0.035 63.165 63.100 0.167 0.000 0.770 59 P CB 0.679 32.476 31.700 0.162 0.000 0.836 60 S N 2.167 117.899 115.700 0.053 0.000 2.547 60 S HA -0.148 4.322 4.470 0.000 0.000 0.235 60 S C 1.556 176.126 174.600 -0.051 0.000 0.980 60 S CA 0.282 58.491 58.200 0.015 0.000 0.941 60 S CB -0.686 62.510 63.200 -0.007 0.000 0.763 60 S HN 0.654 nan 8.310 nan 0.000 0.532 61 R N -0.195 120.218 120.500 -0.145 0.000 2.316 61 R HA 0.147 4.487 4.340 0.000 0.000 0.202 61 R C -0.563 175.472 176.300 -0.442 0.000 1.029 61 R CA 0.284 56.201 56.100 -0.306 0.000 1.018 61 R CB -0.457 29.605 30.300 -0.397 0.000 0.888 61 R HN 0.390 nan 8.270 nan 0.000 0.471 62 F N 1.513 121.404 119.950 -0.099 0.000 2.399 62 F HA 0.406 4.933 4.527 0.000 0.000 0.334 62 F C 0.326 176.046 175.800 -0.134 0.000 1.097 62 F CA -0.378 57.538 58.000 -0.139 0.000 1.076 62 F CB 1.906 40.830 39.000 -0.127 0.000 1.162 62 F HN 0.091 nan 8.300 nan 0.000 0.495 63 S N 0.468 116.187 115.700 0.032 0.000 2.552 63 S HA 0.868 5.338 4.470 0.000 0.000 0.272 63 S C -0.860 173.700 174.600 -0.066 0.000 1.150 63 S CA -0.867 57.320 58.200 -0.021 0.000 0.849 63 S CB 1.477 64.653 63.200 -0.040 0.000 1.113 63 S HN 0.985 nan 8.310 nan 0.000 0.458 64 G N 0.089 108.878 108.800 -0.018 0.000 2.605 64 G HA2 0.864 4.824 3.960 0.000 0.000 0.296 64 G HA3 0.864 4.824 3.960 0.000 0.000 0.296 64 G C -0.624 174.336 174.900 0.100 0.000 1.304 64 G CA -0.287 44.842 45.100 0.048 0.000 0.941 64 G HN 1.800 nan 8.290 nan 0.000 0.475 65 S N -1.449 114.357 115.700 0.175 0.000 2.714 65 S HA 0.901 5.371 4.470 0.000 0.000 0.280 65 S C 0.196 174.858 174.600 0.104 0.000 1.200 65 S CA 0.416 58.683 58.200 0.113 0.000 0.900 65 S CB 1.022 64.243 63.200 0.034 0.000 1.235 65 S HN 2.743 nan 8.310 nan 0.000 0.512 66 G N -0.188 108.577 108.800 -0.057 0.000 2.712 66 G HA2 0.384 4.344 3.960 0.000 0.000 0.683 66 G HA3 0.384 4.344 3.960 0.000 0.000 0.683 66 G C -0.368 174.248 174.900 -0.473 0.000 1.320 66 G CA 0.036 44.976 45.100 -0.268 0.000 0.847 66 G HN 2.002 nan 8.290 nan 0.000 0.553 67 S N -0.921 114.356 115.700 -0.705 0.000 2.556 67 S HA 0.727 5.197 4.470 0.000 0.000 0.280 67 S C 0.956 175.277 174.600 -0.466 0.000 1.141 67 S CA 1.373 59.223 58.200 -0.582 0.000 0.883 67 S CB 0.852 63.924 63.200 -0.214 0.000 1.103 67 S HN 3.005 nan 8.310 nan 0.000 0.453 68 G N 3.045 111.720 108.800 -0.209 0.000 5.353 68 G HA2 -0.338 3.622 3.960 0.000 0.000 0.283 68 G HA3 -0.338 3.622 3.960 0.000 0.000 0.283 68 G C 0.962 175.930 174.900 0.113 0.000 1.457 68 G CA 1.349 46.447 45.100 -0.003 0.000 0.951 68 G HN 1.915 nan 8.290 nan 0.000 0.731 69 T N -2.001 112.551 114.554 -0.004 0.000 2.958 69 T HA 0.475 4.825 4.350 0.000 0.000 0.256 69 T C 0.089 174.868 174.700 0.131 0.000 0.983 69 T CA 1.109 63.288 62.100 0.131 0.000 0.924 69 T CB 0.826 69.735 68.868 0.067 0.000 1.136 69 T HN 0.457 nan 8.240 nan 0.000 0.506 70 D N 0.669 120.985 120.400 -0.139 0.000 2.502 70 D HA 0.647 5.287 4.640 0.000 0.000 0.249 70 D C -1.370 174.715 176.300 -0.358 0.000 1.092 70 D CA -0.370 53.587 54.000 -0.072 0.000 0.839 70 D CB 1.342 42.113 40.800 -0.049 0.000 1.264 70 D HN 0.164 nan 8.370 nan 0.000 0.511 71 F N 0.309 120.325 119.950 0.109 0.000 2.593 71 F HA 0.696 5.223 4.527 0.000 0.000 0.320 71 F C 0.277 176.254 175.800 0.296 0.000 1.060 71 F CA -0.739 57.372 58.000 0.185 0.000 0.940 71 F CB 2.389 41.496 39.000 0.178 0.000 1.268 71 F HN 0.013 nan 8.300 nan 0.000 0.475 72 T N 2.477 117.336 114.554 0.509 0.000 2.952 72 T HA 0.559 4.909 4.350 0.000 0.000 0.305 72 T C -1.823 172.962 174.700 0.141 0.000 1.064 72 T CA -0.438 61.857 62.100 0.326 0.000 1.008 72 T CB 1.844 70.787 68.868 0.126 0.000 1.078 72 T HN 0.444 nan 8.240 nan 0.000 0.459 73 L N 2.874 123.942 121.223 -0.258 0.000 2.322 73 L HA 0.789 5.129 4.340 0.000 0.000 0.281 73 L C -0.583 176.051 176.870 -0.392 0.000 1.014 73 L CA 0.172 54.579 54.840 -0.721 0.000 0.815 73 L CB 1.825 42.843 42.059 -1.735 0.000 1.247 73 L HN 0.646 nan 8.230 nan 0.000 0.421 74 T N 6.159 120.546 114.554 -0.279 0.000 2.881 74 T HA 0.609 4.959 4.350 0.000 0.000 0.290 74 T C -0.542 174.017 174.700 -0.235 0.000 1.000 74 T CA -0.203 61.769 62.100 -0.213 0.000 0.978 74 T CB 0.998 69.783 68.868 -0.139 0.000 0.997 74 T HN 0.401 nan 8.240 nan 0.000 0.443 75 I N 2.912 123.314 120.570 -0.281 0.000 2.355 75 I HA 0.229 4.399 4.170 0.000 0.000 0.288 75 I C 1.644 177.588 176.117 -0.288 0.000 0.999 75 I CA -0.660 60.403 61.300 -0.394 0.000 1.163 75 I CB 1.905 39.627 38.000 -0.463 0.000 1.316 75 I HN 0.764 nan 8.210 nan 0.000 0.454 76 S N 3.674 119.210 115.700 -0.273 0.000 2.363 76 S HA -0.116 4.354 4.470 0.000 0.000 0.218 76 S C 0.999 175.492 174.600 -0.179 0.000 1.035 76 S CA 0.708 58.794 58.200 -0.190 0.000 1.043 76 S CB -0.087 63.014 63.200 -0.165 0.000 0.986 76 S HN 0.579 nan 8.310 nan 0.000 0.423 77 S N 0.862 116.441 115.700 -0.201 0.000 2.640 77 S HA 0.541 5.012 4.470 0.000 0.000 0.320 77 S C -0.855 173.633 174.600 -0.187 0.000 1.097 77 S CA -0.840 57.262 58.200 -0.163 0.000 1.092 77 S CB 0.655 63.779 63.200 -0.127 0.000 0.988 77 S HN 0.477 nan 8.310 nan 0.000 0.470 78 L N 5.855 126.981 121.223 -0.162 0.000 2.615 78 L HA 0.254 4.594 4.340 0.000 0.000 0.271 78 L C 0.044 176.853 176.870 -0.100 0.000 1.183 78 L CA 0.987 55.741 54.840 -0.142 0.000 0.933 78 L CB 0.302 42.294 42.059 -0.111 0.000 1.199 78 L HN 0.614 nan 8.230 nan 0.000 0.487 79 Q N 7.449 127.197 119.800 -0.086 0.000 2.205 79 Q HA 0.394 4.734 4.340 0.000 0.000 0.249 79 Q C -1.734 174.257 176.000 -0.015 0.000 0.948 79 Q CA -1.988 53.787 55.803 -0.047 0.000 0.895 79 Q CB 0.583 29.301 28.738 -0.034 0.000 1.249 79 Q HN 0.443 nan 8.270 nan 0.000 0.458 80 P HA -0.127 nan 4.420 nan 0.000 0.223 80 P C 0.422 177.737 177.300 0.025 0.000 1.151 80 P CA 1.067 64.166 63.100 -0.002 0.000 0.787 80 P CB 0.450 32.140 31.700 -0.016 0.000 0.788 81 E N 0.028 120.251 120.200 0.038 0.000 2.321 81 E HA -0.003 4.347 4.350 0.000 0.000 0.189 81 E C -0.145 176.525 176.600 0.115 0.000 1.125 81 E CA 0.271 56.709 56.400 0.064 0.000 1.005 81 E CB -0.577 29.160 29.700 0.061 0.000 1.140 81 E HN 0.196 nan 8.360 nan 0.000 0.457 82 D N 0.220 120.697 120.400 0.129 0.000 2.500 82 D HA 0.089 4.729 4.640 0.000 0.000 0.217 82 D C -0.013 176.433 176.300 0.244 0.000 1.159 82 D CA -0.159 53.983 54.000 0.237 0.000 0.828 82 D CB 0.976 41.892 40.800 0.193 0.000 1.039 82 D HN -0.020 nan 8.370 nan 0.000 0.512 83 V N 1.414 121.413 119.914 0.142 0.000 2.485 83 V HA 0.550 4.670 4.120 0.000 0.000 0.287 83 V C 0.650 176.811 176.094 0.113 0.000 1.022 83 V CA 0.164 62.540 62.300 0.128 0.000 1.067 83 V CB 0.200 32.070 31.823 0.078 0.000 0.967 83 V HN 0.279 nan 8.190 nan 0.000 0.479 84 A N 4.450 127.340 122.820 0.116 0.000 2.375 84 A HA 0.707 5.027 4.320 0.000 0.000 0.299 84 A C -0.485 177.017 177.584 -0.137 0.000 1.044 84 A CA -0.568 51.433 52.037 -0.060 0.000 0.585 84 A CB 0.869 19.740 19.000 -0.215 0.000 1.438 84 A HN 0.530 nan 8.150 nan 0.000 0.574 85 T N 0.393 114.754 114.554 -0.321 0.000 2.895 85 T HA 0.682 5.032 4.350 0.000 0.000 0.283 85 T C -1.582 172.701 174.700 -0.696 0.000 1.014 85 T CA 0.221 62.122 62.100 -0.331 0.000 1.037 85 T CB 0.622 69.328 68.868 -0.270 0.000 1.006 85 T HN 0.381 nan 8.240 nan 0.000 0.468 86 Y N 1.150 121.275 120.300 -0.291 0.000 2.376 86 Y HA 0.616 5.166 4.550 0.000 0.000 0.340 86 Y C -0.743 175.019 175.900 -0.231 0.000 0.965 86 Y CA -1.104 56.928 58.100 -0.113 0.000 1.078 86 Y CB 1.249 39.760 38.460 0.085 0.000 1.193 86 Y HN 0.504 nan 8.280 nan 0.000 0.452 87 F N 1.693 121.934 119.950 0.484 0.000 2.495 87 F HA 0.526 5.053 4.527 0.000 0.000 0.327 87 F C -0.146 175.874 175.800 0.366 0.000 1.103 87 F CA -1.310 56.940 58.000 0.417 0.000 0.949 87 F CB 1.311 40.549 39.000 0.396 0.000 1.142 87 F HN 0.409 nan 8.300 nan 0.000 0.457 88 c N 4.852 123.633 118.600 0.302 0.000 2.341 88 c HA 0.840 5.410 4.570 0.000 0.000 0.338 88 c C -0.844 173.185 174.090 -0.101 0.000 1.257 88 c CA -0.633 55.532 56.329 -0.273 0.000 1.883 88 c CB 0.226 42.471 42.510 -0.442 0.000 2.334 88 c HN 0.727 nan 8.230 nan 0.000 0.524 89 L N 5.823 126.895 121.223 -0.252 0.000 2.441 89 L HA 0.416 4.756 4.340 0.000 0.000 0.270 89 L C -0.535 176.198 176.870 -0.229 0.000 0.973 89 L CA 0.169 54.814 54.840 -0.325 0.000 0.842 89 L CB 1.412 43.255 42.059 -0.361 0.000 1.239 89 L HN 0.748 nan 8.230 nan 0.000 0.406 90 Q N 4.873 124.545 119.800 -0.213 0.000 2.294 90 Q HA 0.252 4.592 4.340 0.000 0.000 0.257 90 Q C -1.059 174.928 176.000 -0.021 0.000 0.955 90 Q CA 0.080 55.809 55.803 -0.123 0.000 0.936 90 Q CB 0.532 29.195 28.738 -0.126 0.000 1.188 90 Q HN 0.842 nan 8.270 nan 0.000 0.420 91 H N 4.658 123.658 119.070 -0.116 0.000 2.779 91 H HA 0.242 4.798 4.556 0.000 0.000 0.230 91 H C 0.156 175.385 175.328 -0.165 0.000 1.365 91 H CA -0.316 55.657 56.048 -0.126 0.000 1.086 91 H CB -0.383 29.307 29.762 -0.119 0.000 2.038 91 H HN 0.681 nan 8.280 nan 0.000 0.558 92 I N 0.171 120.563 120.570 -0.297 0.000 2.585 92 I HA 0.094 4.264 4.170 0.000 0.000 0.254 92 I C -0.309 175.669 176.117 -0.232 0.000 1.129 92 I CA 0.384 61.462 61.300 -0.370 0.000 1.455 92 I CB 0.504 38.425 38.000 -0.130 0.000 1.111 92 I HN 0.096 nan 8.210 nan 0.000 0.433 93 S N 0.298 115.920 115.700 -0.130 0.000 2.566 93 S HA 0.576 5.046 4.470 0.000 0.000 0.298 93 S C -0.657 173.906 174.600 -0.061 0.000 1.083 93 S CA -0.637 57.512 58.200 -0.085 0.000 0.978 93 S CB 1.971 65.137 63.200 -0.056 0.000 1.073 93 S HN 0.120 nan 8.310 nan 0.000 0.491 94 R N 2.337 122.807 120.500 -0.050 0.000 2.404 94 R HA 0.484 4.824 4.340 0.000 0.000 0.291 94 R C -2.213 174.070 176.300 -0.028 0.000 1.025 94 R CA -1.467 54.611 56.100 -0.037 0.000 0.991 94 R CB 0.102 30.382 30.300 -0.033 0.000 1.053 94 R HN 0.412 nan 8.270 nan 0.000 0.479 95 P HA 0.137 nan 4.420 nan 0.000 0.275 95 P C -0.951 176.332 177.300 -0.028 0.000 1.228 95 P CA -0.365 62.723 63.100 -0.020 0.000 0.786 95 P CB 0.824 32.518 31.700 -0.010 0.000 0.927 96 R N 0.915 121.393 120.500 -0.036 0.000 2.491 96 R HA 0.373 4.713 4.340 0.000 0.000 0.283 96 R C 0.571 176.825 176.300 -0.076 0.000 1.072 96 R CA 0.058 56.115 56.100 -0.072 0.000 1.048 96 R CB 0.157 30.396 30.300 -0.100 0.000 0.983 96 R HN 0.558 nan 8.270 nan 0.000 0.450 97 T N -0.319 114.169 114.554 -0.109 0.000 2.863 97 T HA 0.539 4.889 4.350 0.000 0.000 0.285 97 T C -0.425 174.195 174.700 -0.132 0.000 1.009 97 T CA -0.796 61.276 62.100 -0.046 0.000 0.989 97 T CB 0.931 69.794 68.868 -0.008 0.000 1.004 97 T HN 0.209 nan 8.240 nan 0.000 0.455 98 F N 0.782 120.688 119.950 -0.074 0.000 2.408 98 F HA 0.697 5.224 4.527 0.000 0.000 0.325 98 F C 1.324 177.116 175.800 -0.013 0.000 1.082 98 F CA -0.316 57.641 58.000 -0.071 0.000 1.032 98 F CB 1.193 40.078 39.000 -0.192 0.000 1.259 98 F HN 0.972 nan 8.300 nan 0.000 0.503 99 G N -0.663 108.296 108.800 0.265 0.000 2.528 99 G HA2 0.373 4.333 3.960 0.000 0.000 0.289 99 G HA3 0.373 4.333 3.960 0.000 0.000 0.289 99 G C 0.723 175.830 174.900 0.344 0.000 1.192 99 G CA -0.079 45.157 45.100 0.227 0.000 0.921 99 G HN 0.743 nan 8.290 nan 0.000 0.512 100 T N -2.238 112.477 114.554 0.269 0.000 2.929 100 T HA 0.306 4.656 4.350 0.000 0.000 0.271 100 T C 1.354 176.310 174.700 0.428 0.000 1.085 100 T CA 1.067 63.338 62.100 0.285 0.000 1.125 100 T CB -0.627 68.355 68.868 0.189 0.000 0.874 100 T HN 2.322 nan 8.240 nan 0.000 0.494 101 G N -0.394 108.641 108.800 0.392 0.000 2.692 101 G HA2 0.139 4.099 3.960 0.000 0.000 0.686 101 G HA3 0.139 4.099 3.960 0.000 0.000 0.686 101 G C -0.624 174.301 174.900 0.042 0.000 1.243 101 G CA -0.559 44.563 45.100 0.037 0.000 0.782 101 G HN 0.580 nan 8.290 nan 0.000 0.625 102 T N 1.744 116.290 114.554 -0.012 0.000 2.881 102 T HA 0.580 4.930 4.350 0.000 0.000 0.290 102 T C -0.085 174.682 174.700 0.112 0.000 1.000 102 T CA -0.643 61.522 62.100 0.108 0.000 0.978 102 T CB 1.849 70.817 68.868 0.168 0.000 0.997 102 T HN 0.700 nan 8.240 nan 0.000 0.443 103 K N 3.192 123.683 120.400 0.152 0.000 2.235 103 K HA 0.565 4.885 4.320 0.000 0.000 0.266 103 K C -1.182 175.481 176.600 0.104 0.000 0.980 103 K CA -0.785 55.611 56.287 0.182 0.000 0.849 103 K CB 0.683 33.353 32.500 0.283 0.000 1.098 103 K HN 0.270 nan 8.250 nan 0.000 0.445 104 L N 3.589 124.879 121.223 0.110 0.000 2.289 104 L HA 0.324 4.664 4.340 0.000 0.000 0.285 104 L C -0.201 176.683 176.870 0.023 0.000 1.049 104 L CA 0.083 54.920 54.840 -0.004 0.000 0.804 104 L CB 1.406 43.530 42.059 0.109 0.000 1.195 104 L HN 0.656 nan 8.230 nan 0.000 0.428 105 E N 3.615 123.755 120.200 -0.101 0.000 2.191 105 E HA 0.356 4.706 4.350 0.000 0.000 0.263 105 E C -1.294 175.331 176.600 0.042 0.000 0.881 105 E CA -0.946 55.511 56.400 0.095 0.000 0.757 105 E CB 1.532 31.438 29.700 0.343 0.000 1.147 105 E HN 0.392 nan 8.360 nan 0.000 0.414 106 L N 4.135 125.385 121.223 0.044 0.000 2.453 106 L HA 0.211 4.551 4.340 0.000 0.000 0.272 106 L C 0.136 176.997 176.870 -0.015 0.000 1.182 106 L CA 0.664 55.498 54.840 -0.010 0.000 0.858 106 L CB 0.635 42.672 42.059 -0.037 0.000 1.120 106 L HN 0.563 nan 8.230 nan 0.000 0.474 107 K N 4.483 124.859 120.400 -0.041 0.000 2.098 107 K HA 0.699 5.019 4.320 0.000 0.000 0.261 107 K C -0.514 175.934 176.600 -0.254 0.000 0.987 107 K CA -0.634 55.608 56.287 -0.074 0.000 0.916 107 K CB 0.892 33.403 32.500 0.019 0.000 1.039 107 K HN 0.800 nan 8.250 nan 0.000 0.455 108 R N 0.448 120.642 120.500 -0.510 0.000 2.762 108 R HA 0.554 4.894 4.340 0.000 0.000 0.271 108 R C -1.608 174.461 176.300 -0.385 0.000 1.038 108 R CA -1.085 54.738 56.100 -0.463 0.000 0.906 108 R CB 0.546 30.539 30.300 -0.512 0.000 1.259 108 R HN 0.492 nan 8.270 nan 0.000 0.457 109 A N 1.535 124.238 122.820 -0.195 0.000 2.440 109 A HA 0.278 4.598 4.320 0.000 0.000 0.251 109 A C -0.417 177.207 177.584 0.068 0.000 1.089 109 A CA -0.546 51.469 52.037 -0.037 0.000 0.779 109 A CB -0.158 18.830 19.000 -0.019 0.000 1.022 109 A HN 0.624 nan 8.150 nan 0.000 0.492 110 N N 0.244 119.060 118.700 0.193 0.000 2.292 110 N HA 0.299 5.039 4.740 0.000 0.000 0.242 110 N C -0.179 175.478 175.510 0.244 0.000 1.243 110 N CA 1.355 54.587 53.050 0.304 0.000 0.851 110 N CB 0.384 38.997 38.487 0.211 0.000 1.093 110 N HN 0.890 nan 8.380 nan 0.000 0.450 111 A N 0.200 123.221 122.820 0.334 0.000 2.429 111 A HA 0.685 5.005 4.320 0.000 0.000 0.289 111 A C -0.566 177.178 177.584 0.266 0.000 1.043 111 A CA -0.743 51.441 52.037 0.246 0.000 0.722 111 A CB 0.894 20.010 19.000 0.193 0.000 1.243 111 A HN 0.702 nan 8.150 nan 0.000 0.415 112 A N 4.245 127.177 122.820 0.186 0.000 2.354 112 A HA 0.762 5.082 4.320 0.000 0.000 0.269 112 A C -2.054 175.570 177.584 0.066 0.000 1.109 112 A CA -1.304 50.812 52.037 0.131 0.000 0.800 112 A CB -0.178 18.888 19.000 0.110 0.000 1.045 112 A HN 0.634 nan 8.150 nan 0.000 0.489 113 P HA 0.177 nan 4.420 nan 0.000 0.274 113 P C -0.485 176.831 177.300 0.026 0.000 1.231 113 P CA 0.004 63.126 63.100 0.036 0.000 0.790 113 P CB 0.756 32.415 31.700 -0.068 0.000 0.951 114 T N 1.900 116.488 114.554 0.056 0.000 2.728 114 T HA 0.284 4.634 4.350 0.000 0.000 0.296 114 T C 0.201 174.922 174.700 0.035 0.000 0.940 114 T CA -0.231 61.893 62.100 0.040 0.000 1.013 114 T CB 0.180 69.079 68.868 0.052 0.000 0.912 114 T HN 0.099 nan 8.240 nan 0.000 0.484 115 V N 3.168 123.083 119.914 0.001 0.000 2.612 115 V HA 0.731 4.851 4.120 0.000 0.000 0.301 115 V C 0.250 176.328 176.094 -0.025 0.000 1.046 115 V CA -0.601 61.690 62.300 -0.016 0.000 0.946 115 V CB 1.946 33.735 31.823 -0.057 0.000 1.003 115 V HN 0.828 nan 8.190 nan 0.000 0.459 116 S N 3.410 119.094 115.700 -0.026 0.000 2.572 116 S HA 0.680 5.150 4.470 0.000 0.000 0.274 116 S C -1.211 173.274 174.600 -0.191 0.000 1.150 116 S CA -0.441 57.686 58.200 -0.121 0.000 0.944 116 S CB 1.302 64.496 63.200 -0.011 0.000 1.071 116 S HN 0.691 nan 8.310 nan 0.000 0.479 117 I N 4.036 124.384 120.570 -0.370 0.000 2.474 117 I HA 0.675 4.845 4.170 0.000 0.000 0.294 117 I C -1.880 173.942 176.117 -0.492 0.000 1.005 117 I CA -1.002 60.188 61.300 -0.182 0.000 1.113 117 I CB 0.973 39.033 38.000 0.100 0.000 1.289 117 I HN 0.609 nan 8.210 nan 0.000 0.436 118 F N 7.948 127.967 119.950 0.115 0.000 2.507 118 F HA 0.545 5.072 4.527 0.000 0.000 0.328 118 F C -2.178 173.550 175.800 -0.120 0.000 1.136 118 F CA -2.079 55.899 58.000 -0.037 0.000 0.930 118 F CB 1.460 40.448 39.000 -0.020 0.000 1.166 118 F HN 0.261 nan 8.300 nan 0.000 0.436 119 P HA 0.249 nan 4.420 nan 0.000 0.274 119 P C -2.694 174.487 177.300 -0.199 0.000 1.256 119 P CA -1.517 61.309 63.100 -0.458 0.000 0.795 119 P CB 0.292 31.399 31.700 -0.989 0.000 1.038 120 P HA 0.055 nan 4.420 nan 0.000 0.270 120 P C 0.175 177.371 177.300 -0.172 0.000 1.223 120 P CA 0.144 63.080 63.100 -0.273 0.000 0.785 120 P CB 0.197 31.591 31.700 -0.510 0.000 0.923 121 S N 0.316 115.937 115.700 -0.131 0.000 2.580 121 S HA 0.086 4.556 4.470 0.000 0.000 0.274 121 S C 1.316 175.870 174.600 -0.076 0.000 1.329 121 S CA -0.166 57.982 58.200 -0.087 0.000 1.036 121 S CB -0.146 63.007 63.200 -0.078 0.000 0.919 121 S HN 0.408 nan 8.310 nan 0.000 0.515 122 T N 4.261 118.787 114.554 -0.046 0.000 2.803 122 T HA -0.101 4.249 4.350 0.000 0.000 0.269 122 T C 1.505 176.187 174.700 -0.031 0.000 1.052 122 T CA 1.743 63.826 62.100 -0.027 0.000 1.136 122 T CB -0.265 68.598 68.868 -0.009 0.000 0.864 122 T HN 0.743 nan 8.240 nan 0.000 0.467 123 E N 1.049 121.227 120.200 -0.037 0.000 2.031 123 E HA -0.193 4.157 4.350 0.000 0.000 0.193 123 E C 2.359 178.932 176.600 -0.044 0.000 0.994 123 E CA 0.927 57.306 56.400 -0.035 0.000 0.800 123 E CB -0.225 29.454 29.700 -0.036 0.000 0.752 123 E HN 0.508 nan 8.360 nan 0.000 0.447 124 Q N 0.871 120.634 119.800 -0.062 0.000 2.135 124 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 124 Q C 2.261 178.220 176.000 -0.069 0.000 0.981 124 Q CA 1.021 56.781 55.803 -0.072 0.000 0.856 124 Q CB -0.011 28.667 28.738 -0.100 0.000 0.902 124 Q HN 0.304 nan 8.270 nan 0.000 0.425 125 L N 0.009 121.190 121.223 -0.071 0.000 2.005 125 L HA -0.133 4.207 4.340 0.000 0.000 0.207 125 L C 2.357 179.216 176.870 -0.018 0.000 1.072 125 L CA 0.925 55.736 54.840 -0.047 0.000 0.744 125 L CB -0.672 41.369 42.059 -0.030 0.000 0.895 125 L HN 0.250 nan 8.230 nan 0.000 0.433 126 A N -0.619 122.192 122.820 -0.014 0.000 2.298 126 A HA -0.186 4.134 4.320 0.000 0.000 0.215 126 A C 1.719 179.298 177.584 -0.009 0.000 1.193 126 A CA 1.860 53.893 52.037 -0.006 0.000 0.697 126 A CB -0.911 18.084 19.000 -0.008 0.000 0.774 126 A HN 0.582 nan 8.150 nan 0.000 0.492 127 T N -6.085 108.460 114.554 -0.015 0.000 3.275 127 T HA 0.436 4.786 4.350 0.000 0.000 0.298 127 T C 1.114 175.806 174.700 -0.013 0.000 0.988 127 T CA 0.929 63.020 62.100 -0.015 0.000 0.936 127 T CB -0.189 68.665 68.868 -0.022 0.000 1.159 127 T HN 1.720 nan 8.240 nan 0.000 0.519 128 G N 0.268 109.064 108.800 -0.007 0.000 2.168 128 G HA2 -0.032 3.928 3.960 0.000 0.000 0.257 128 G HA3 -0.032 3.928 3.960 0.000 0.000 0.257 128 G C 0.451 175.347 174.900 -0.007 0.000 0.997 128 G CA 0.021 45.123 45.100 0.003 0.000 0.708 128 G HN 1.217 nan 8.290 nan 0.000 0.520 129 G N -1.455 107.326 108.800 -0.032 0.000 2.511 129 G HA2 0.943 4.903 3.960 0.000 0.000 0.318 129 G HA3 0.943 4.903 3.960 0.000 0.000 0.318 129 G C -0.468 174.372 174.900 -0.100 0.000 1.210 129 G CA -0.181 44.888 45.100 -0.052 0.000 0.969 129 G HN 1.713 nan 8.290 nan 0.000 0.484 130 A N 0.296 123.034 122.820 -0.136 0.000 2.485 130 A HA 0.689 5.009 4.320 0.000 0.000 0.285 130 A C -0.536 176.896 177.584 -0.253 0.000 1.045 130 A CA -0.449 51.432 52.037 -0.260 0.000 0.792 130 A CB 1.183 19.951 19.000 -0.386 0.000 1.307 130 A HN 0.839 nan 8.150 nan 0.000 0.406 131 S N 0.979 116.534 115.700 -0.243 0.000 2.473 131 S HA 0.639 5.109 4.470 0.000 0.000 0.307 131 S C -0.121 174.345 174.600 -0.224 0.000 1.094 131 S CA -0.541 57.531 58.200 -0.214 0.000 1.070 131 S CB 1.574 64.688 63.200 -0.142 0.000 1.019 131 S HN 0.713 nan 8.310 nan 0.000 0.480 132 V N 3.466 123.218 119.914 -0.270 0.000 2.539 132 V HA 0.575 4.695 4.120 0.000 0.000 0.292 132 V C -0.200 175.883 176.094 -0.018 0.000 1.045 132 V CA -0.585 61.622 62.300 -0.154 0.000 0.945 132 V CB 1.579 33.227 31.823 -0.291 0.000 0.993 132 V HN 0.666 nan 8.190 nan 0.000 0.464 133 V N 2.839 122.916 119.914 0.272 0.000 2.680 133 V HA 0.477 4.597 4.120 0.000 0.000 0.309 133 V C -0.524 175.939 176.094 0.614 0.000 1.052 133 V CA -0.534 62.005 62.300 0.399 0.000 0.908 133 V CB 1.954 33.916 31.823 0.233 0.000 1.001 133 V HN 1.005 nan 8.190 nan 0.000 0.431 134 c N 6.417 125.354 118.600 0.562 0.000 2.383 134 c HA 0.663 5.233 4.570 0.000 0.000 0.330 134 c C -0.507 173.731 174.090 0.248 0.000 1.168 134 c CA -0.556 55.970 56.329 0.329 0.000 1.374 134 c CB -0.552 41.970 42.510 0.019 0.000 2.014 134 c HN 0.852 nan 8.230 nan 0.000 0.439 135 L N 6.619 128.006 121.223 0.273 0.000 2.275 135 L HA 0.534 4.874 4.340 0.000 0.000 0.288 135 L C 0.255 177.214 176.870 0.147 0.000 1.046 135 L CA -0.037 54.935 54.840 0.221 0.000 0.805 135 L CB 1.193 43.414 42.059 0.270 0.000 1.193 135 L HN 0.495 nan 8.230 nan 0.000 0.426 136 M N 4.965 124.646 119.600 0.134 0.000 2.065 136 M HA 0.359 4.839 4.480 0.000 0.000 0.332 136 M C -1.013 175.432 176.300 0.242 0.000 0.988 136 M CA -0.114 55.249 55.300 0.106 0.000 0.944 136 M CB 0.490 33.102 32.600 0.020 0.000 1.357 136 M HN 0.628 nan 8.290 nan 0.000 0.388 137 N N 2.156 120.980 118.700 0.205 0.000 2.443 137 N HA 0.389 5.129 4.740 0.000 0.000 0.293 137 N C -0.558 175.075 175.510 0.205 0.000 1.159 137 N CA -0.865 52.310 53.050 0.209 0.000 0.904 137 N CB 0.970 39.532 38.487 0.125 0.000 1.214 137 N HN 0.256 nan 8.380 nan 0.000 0.513 138 K N 0.296 120.753 120.400 0.096 0.000 3.490 138 K HA -0.200 4.120 4.320 0.000 0.000 0.273 138 K C -1.272 175.389 176.600 0.101 0.000 0.916 138 K CA 0.588 56.893 56.287 0.030 0.000 0.718 138 K CB -1.723 30.797 32.500 0.034 0.000 1.477 138 K HN 0.476 nan 8.250 nan 0.000 0.452 139 F N -1.617 118.357 119.950 0.041 0.000 2.557 139 F HA 0.820 5.347 4.527 0.000 0.000 0.336 139 F C -0.363 175.564 175.800 0.212 0.000 1.058 139 F CA -1.492 56.518 58.000 0.017 0.000 0.988 139 F CB 1.326 40.187 39.000 -0.232 0.000 1.275 139 F HN 0.026 nan 8.300 nan 0.000 0.488 140 Y N 1.653 122.213 120.300 0.433 0.000 2.465 140 Y HA 0.418 4.968 4.550 0.000 0.000 0.323 140 Y C -3.006 173.221 175.900 0.545 0.000 1.191 140 Y CA -2.166 56.192 58.100 0.430 0.000 1.082 140 Y CB 2.047 40.605 38.460 0.163 0.000 1.334 140 Y HN 0.585 nan 8.280 nan 0.000 0.449 141 P HA 0.119 nan 4.420 nan 0.000 0.274 141 P C 0.169 177.543 177.300 0.123 0.000 1.260 141 P CA -0.041 62.626 63.100 -0.721 0.000 0.793 141 P CB 1.082 32.502 31.700 -0.467 0.000 1.048 142 R N -0.031 120.494 120.500 0.041 0.000 2.152 142 R HA -0.107 4.234 4.340 0.000 0.000 0.232 142 R C -0.241 176.157 176.300 0.163 0.000 1.117 142 R CA 1.137 57.273 56.100 0.060 0.000 0.981 142 R CB -0.570 29.429 30.300 -0.503 0.000 0.870 142 R HN 0.512 nan 8.270 nan 0.000 0.451 143 D N 0.308 120.745 120.400 0.061 0.000 2.390 143 D HA 0.276 4.916 4.640 0.000 0.000 0.249 143 D C -0.189 176.156 176.300 0.075 0.000 1.144 143 D CA 0.595 54.608 54.000 0.022 0.000 0.880 143 D CB 1.237 42.014 40.800 -0.038 0.000 1.182 143 D HN 0.200 nan 8.370 nan 0.000 0.451 144 I N 0.106 120.672 120.570 -0.007 0.000 3.033 144 I HA 0.392 4.562 4.170 0.000 0.000 0.306 144 I C -1.658 174.399 176.117 -0.100 0.000 1.473 144 I CA -0.412 60.838 61.300 -0.083 0.000 0.951 144 I CB 1.571 39.331 38.000 -0.399 0.000 1.338 144 I HN 0.511 nan 8.210 nan 0.000 0.518 145 S N 3.726 119.357 115.700 -0.116 0.000 2.536 145 S HA 0.854 5.324 4.470 0.000 0.000 0.271 145 S C -1.562 172.967 174.600 -0.118 0.000 1.134 145 S CA -0.637 57.509 58.200 -0.090 0.000 0.897 145 S CB 1.796 64.959 63.200 -0.062 0.000 1.094 145 S HN 0.504 nan 8.310 nan 0.000 0.473 146 V N 2.163 122.013 119.914 -0.107 0.000 2.769 146 V HA 0.686 4.806 4.120 0.000 0.000 0.312 146 V C -0.399 175.614 176.094 -0.135 0.000 1.061 146 V CA -0.710 61.495 62.300 -0.157 0.000 0.931 146 V CB 1.899 33.621 31.823 -0.168 0.000 1.010 146 V HN 0.966 nan 8.190 nan 0.000 0.433 147 K N 2.165 122.444 120.400 -0.202 0.000 2.468 147 K HA 0.467 4.787 4.320 0.000 0.000 0.252 147 K C -1.785 174.678 176.600 -0.229 0.000 0.932 147 K CA -0.540 55.675 56.287 -0.120 0.000 0.794 147 K CB 2.531 35.000 32.500 -0.051 0.000 1.241 147 K HN 0.602 nan 8.250 nan 0.000 0.428 148 W N 1.943 123.252 121.300 0.016 0.000 2.448 148 W HA 0.404 5.064 4.660 0.000 0.000 0.339 148 W C -0.162 176.362 176.519 0.008 0.000 1.124 148 W CA -0.304 57.059 57.345 0.031 0.000 1.262 148 W CB 1.226 30.716 29.460 0.051 0.000 1.251 148 W HN 0.178 nan 8.180 nan 0.000 0.597 149 K N 3.522 124.091 120.400 0.281 0.000 2.588 149 K HA 0.386 4.706 4.320 0.000 0.000 0.250 149 K C -1.268 175.360 176.600 0.046 0.000 0.972 149 K CA -0.668 55.686 56.287 0.112 0.000 0.821 149 K CB 1.777 34.294 32.500 0.029 0.000 1.249 149 K HN 0.325 nan 8.250 nan 0.000 0.442 150 I N 3.247 123.779 120.570 -0.063 0.000 2.304 150 I HA 0.103 4.273 4.170 0.000 0.000 0.291 150 I C -0.290 175.685 176.117 -0.237 0.000 1.018 150 I CA -0.231 60.886 61.300 -0.304 0.000 1.260 150 I CB 0.895 38.620 38.000 -0.459 0.000 1.390 150 I HN 0.684 nan 8.210 nan 0.000 0.475 151 D N 5.757 126.006 120.400 -0.252 0.000 2.705 151 D HA -0.184 4.456 4.640 0.000 0.000 0.240 151 D C 1.138 177.389 176.300 -0.082 0.000 1.137 151 D CA 1.277 55.193 54.000 -0.140 0.000 0.677 151 D CB -0.926 39.833 40.800 -0.069 0.000 1.049 151 D HN 1.140 nan 8.370 nan 0.000 0.427 152 G N -0.905 107.851 108.800 -0.074 0.000 2.257 152 G HA2 -0.359 3.601 3.960 0.000 0.000 0.267 152 G HA3 -0.359 3.601 3.960 0.000 0.000 0.267 152 G C 0.547 175.429 174.900 -0.030 0.000 0.984 152 G CA 0.870 45.943 45.100 -0.045 0.000 0.626 152 G HN 0.532 nan 8.290 nan 0.000 0.540 153 T N 1.416 115.950 114.554 -0.033 0.000 2.733 153 T HA 0.469 4.819 4.350 0.000 0.000 0.294 153 T C 0.308 175.009 174.700 0.002 0.000 0.956 153 T CA -0.111 61.979 62.100 -0.016 0.000 0.987 153 T CB 1.626 70.484 68.868 -0.017 0.000 0.920 153 T HN 0.464 nan 8.240 nan 0.000 0.470 154 E N 2.275 122.483 120.200 0.015 0.000 2.508 154 E HA 0.060 4.410 4.350 0.000 0.000 0.266 154 E C 0.199 176.828 176.600 0.048 0.000 1.010 154 E CA 0.134 56.558 56.400 0.040 0.000 0.955 154 E CB 0.477 30.195 29.700 0.029 0.000 0.946 154 E HN 0.329 nan 8.360 nan 0.000 0.454 155 R N 2.361 122.916 120.500 0.091 0.000 2.836 155 R HA 0.440 4.780 4.340 0.000 0.000 0.269 155 R C -1.722 174.630 176.300 0.087 0.000 1.010 155 R CA -0.722 55.423 56.100 0.075 0.000 0.930 155 R CB 1.488 31.832 30.300 0.075 0.000 1.218 155 R HN 0.508 nan 8.270 nan 0.000 0.473 156 N N 0.719 119.446 118.700 0.045 0.000 2.629 156 N HA 0.396 5.136 4.740 0.000 0.000 0.277 156 N C -1.344 174.172 175.510 0.010 0.000 1.188 156 N CA 0.101 53.175 53.050 0.039 0.000 0.835 156 N CB 1.848 40.360 38.487 0.041 0.000 1.420 156 N HN 0.777 nan 8.380 nan 0.000 0.542 157 G N 0.851 109.646 108.800 -0.009 0.000 5.580 157 G HA2 0.141 4.101 3.960 0.000 0.000 0.197 157 G HA3 0.141 4.101 3.960 0.000 0.000 0.197 157 G C -0.281 174.588 174.900 -0.052 0.000 0.741 157 G CA -0.040 45.043 45.100 -0.029 0.000 0.692 157 G HN 0.279 nan 8.290 nan 0.000 0.300 158 V N 0.585 120.489 119.914 -0.017 0.000 2.904 158 V HA 0.694 4.815 4.120 0.000 0.000 0.305 158 V C -0.153 175.964 176.094 0.038 0.000 1.067 158 V CA -0.611 61.694 62.300 0.008 0.000 1.044 158 V CB 1.824 33.733 31.823 0.142 0.000 1.050 158 V HN 0.168 nan 8.190 nan 0.000 0.475 159 L N 3.198 124.458 121.223 0.062 0.000 2.482 159 L HA 0.480 4.821 4.340 0.000 0.000 0.269 159 L C -0.397 176.534 176.870 0.102 0.000 0.967 159 L CA 0.123 54.999 54.840 0.061 0.000 0.851 159 L CB 1.619 43.695 42.059 0.028 0.000 1.242 159 L HN 0.730 nan 8.230 nan 0.000 0.404 160 N N 1.500 120.254 118.700 0.089 0.000 2.459 160 N HA 0.805 5.545 4.740 0.000 0.000 0.288 160 N C -1.171 174.381 175.510 0.070 0.000 1.186 160 N CA -0.789 52.318 53.050 0.095 0.000 0.917 160 N CB 2.044 40.580 38.487 0.082 0.000 1.219 160 N HN 0.393 nan 8.380 nan 0.000 0.525 161 S N 0.632 116.377 115.700 0.075 0.000 2.584 161 S HA 0.344 4.814 4.470 0.000 0.000 0.280 161 S C -1.493 173.152 174.600 0.076 0.000 1.162 161 S CA -0.769 57.468 58.200 0.061 0.000 0.951 161 S CB 0.578 63.812 63.200 0.057 0.000 1.108 161 S HN 0.391 nan 8.310 nan 0.000 0.464 162 V N 2.563 122.513 119.914 0.060 0.000 2.555 162 V HA 0.903 5.023 4.120 0.000 0.000 0.302 162 V C 0.559 176.687 176.094 0.056 0.000 1.038 162 V CA -0.223 62.120 62.300 0.071 0.000 0.887 162 V CB 0.899 32.745 31.823 0.037 0.000 0.991 162 V HN 0.985 nan 8.190 nan 0.000 0.434 163 T N 1.228 115.829 114.554 0.078 0.000 2.753 163 T HA 0.382 4.732 4.350 0.000 0.000 0.309 163 T C -0.105 174.672 174.700 0.129 0.000 1.043 163 T CA 0.159 62.309 62.100 0.084 0.000 0.964 163 T CB 0.803 69.717 68.868 0.077 0.000 1.206 163 T HN 0.913 nan 8.240 nan 0.000 0.528 164 D N -1.047 119.438 120.400 0.142 0.000 2.385 164 D HA 0.225 4.865 4.640 0.000 0.000 0.254 164 D C -0.324 176.121 176.300 0.241 0.000 1.053 164 D CA -0.585 53.541 54.000 0.210 0.000 0.992 164 D CB 1.214 42.093 40.800 0.132 0.000 1.145 164 D HN 0.642 nan 8.370 nan 0.000 0.523 165 Q N 1.240 121.207 119.800 0.280 0.000 2.269 165 Q HA -0.042 4.298 4.340 0.000 0.000 0.300 165 Q C -0.650 175.298 176.000 -0.087 0.000 1.070 165 Q CA 0.063 55.790 55.803 -0.127 0.000 0.957 165 Q CB 0.515 29.187 28.738 -0.111 0.000 1.131 165 Q HN 0.391 nan 8.270 nan 0.000 0.377 166 D N 1.907 122.214 120.400 -0.154 0.000 2.390 166 D HA -0.040 4.600 4.640 0.000 0.000 0.249 166 D C 0.676 176.933 176.300 -0.071 0.000 1.144 166 D CA 0.274 54.224 54.000 -0.084 0.000 0.880 166 D CB 1.096 41.843 40.800 -0.088 0.000 1.182 166 D HN 0.673 nan 8.370 nan 0.000 0.451 167 S N 2.584 118.262 115.700 -0.036 0.000 2.547 167 S HA -0.054 4.416 4.470 0.000 0.000 0.235 167 S C 1.449 176.029 174.600 -0.034 0.000 0.980 167 S CA 0.691 58.875 58.200 -0.027 0.000 0.941 167 S CB 0.123 63.318 63.200 -0.008 0.000 0.763 167 S HN 0.468 nan 8.310 nan 0.000 0.532 168 A N 1.859 124.655 122.820 -0.041 0.000 2.035 168 A HA 0.252 4.572 4.320 0.000 0.000 0.208 168 A C 1.461 179.014 177.584 -0.052 0.000 1.206 168 A CA 0.739 52.752 52.037 -0.039 0.000 0.773 168 A CB 0.167 19.151 19.000 -0.028 0.000 0.878 168 A HN 0.664 nan 8.150 nan 0.000 0.469 169 D N -3.513 116.844 120.400 -0.072 0.000 2.530 169 D HA 0.131 4.771 4.640 0.000 0.000 0.253 169 D C 0.272 176.495 176.300 -0.129 0.000 1.338 169 D CA 0.747 54.696 54.000 -0.084 0.000 0.806 169 D CB -0.569 40.193 40.800 -0.064 0.000 1.160 169 D HN -0.008 nan 8.370 nan 0.000 0.514 170 S N -0.509 115.102 115.700 -0.147 0.000 3.445 170 S HA -0.193 4.277 4.470 0.000 0.000 0.319 170 S C 0.703 175.129 174.600 -0.292 0.000 1.209 170 S CA 1.231 59.304 58.200 -0.211 0.000 0.934 170 S CB -2.476 60.596 63.200 -0.215 0.000 0.999 170 S HN 0.871 nan 8.310 nan 0.000 0.582 171 T N -1.469 112.930 114.554 -0.259 0.000 2.849 171 T HA 0.720 5.070 4.350 0.000 0.000 0.276 171 T C -0.348 174.031 174.700 -0.536 0.000 0.971 171 T CA -0.507 61.422 62.100 -0.285 0.000 0.949 171 T CB 0.765 69.547 68.868 -0.144 0.000 1.093 171 T HN 0.133 nan 8.240 nan 0.000 0.545 172 Y N -0.813 119.219 120.300 -0.447 0.000 2.499 172 Y HA 0.652 5.202 4.550 0.000 0.000 0.347 172 Y C 0.253 175.617 175.900 -0.893 0.000 0.987 172 Y CA -0.991 56.703 58.100 -0.677 0.000 1.044 172 Y CB 2.614 40.533 38.460 -0.901 0.000 1.245 172 Y HN 0.774 nan 8.280 nan 0.000 0.461 173 S N 3.180 118.754 115.700 -0.210 0.000 2.568 173 S HA 0.739 5.209 4.470 0.000 0.000 0.293 173 S C -1.181 173.545 174.600 0.211 0.000 1.089 173 S CA -0.868 57.351 58.200 0.032 0.000 0.945 173 S CB 1.826 65.060 63.200 0.056 0.000 1.077 173 S HN 0.665 nan 8.310 nan 0.000 0.485 174 M N 2.016 121.824 119.600 0.346 0.000 2.501 174 M HA 0.589 5.069 4.480 0.000 0.000 0.293 174 M C -1.457 174.951 176.300 0.180 0.000 1.192 174 M CA -0.340 55.117 55.300 0.261 0.000 0.886 174 M CB 2.084 34.867 32.600 0.305 0.000 1.710 174 M HN 0.612 nan 8.290 nan 0.000 0.457 175 S N 2.088 117.874 115.700 0.144 0.000 2.519 175 S HA 0.672 5.142 4.470 0.000 0.000 0.309 175 S C -1.400 173.295 174.600 0.158 0.000 1.100 175 S CA -0.445 57.841 58.200 0.143 0.000 1.059 175 S CB 1.644 64.911 63.200 0.112 0.000 1.008 175 S HN 0.730 nan 8.310 nan 0.000 0.478 176 S N 3.097 118.931 115.700 0.222 0.000 2.500 176 S HA 0.736 5.206 4.470 0.000 0.000 0.301 176 S C -0.806 174.051 174.600 0.427 0.000 1.092 176 S CA -0.327 58.064 58.200 0.319 0.000 1.030 176 S CB 1.588 65.006 63.200 0.363 0.000 1.031 176 S HN 0.713 nan 8.310 nan 0.000 0.483 177 T N 4.865 119.587 114.554 0.280 0.000 2.856 177 T HA 0.530 4.880 4.350 0.000 0.000 0.283 177 T C -1.448 173.135 174.700 -0.195 0.000 1.008 177 T CA -0.533 61.609 62.100 0.071 0.000 0.997 177 T CB 1.183 70.064 68.868 0.021 0.000 0.992 177 T HN 0.544 nan 8.240 nan 0.000 0.454 178 L N 3.462 124.374 121.223 -0.519 0.000 2.388 178 L HA 0.548 4.888 4.340 0.000 0.000 0.267 178 L C -0.706 175.919 176.870 -0.409 0.000 0.995 178 L CA -0.328 54.087 54.840 -0.708 0.000 0.864 178 L CB 1.101 42.255 42.059 -1.508 0.000 1.216 178 L HN 0.561 nan 8.230 nan 0.000 0.430 179 S N 6.097 121.650 115.700 -0.246 0.000 2.457 179 S HA 0.768 5.238 4.470 0.000 0.000 0.289 179 S C -0.117 174.413 174.600 -0.117 0.000 1.163 179 S CA -0.389 57.712 58.200 -0.165 0.000 1.078 179 S CB 1.233 64.367 63.200 -0.111 0.000 0.987 179 S HN 0.541 nan 8.310 nan 0.000 0.482 180 L N 1.658 122.827 121.223 -0.091 0.000 2.303 180 L HA 0.620 4.960 4.340 0.000 0.000 0.256 180 L C 0.529 177.401 176.870 0.003 0.000 1.034 180 L CA -1.196 53.634 54.840 -0.016 0.000 0.832 180 L CB 1.926 44.019 42.059 0.056 0.000 1.403 180 L HN 0.589 nan 8.230 nan 0.000 0.419 181 T N -3.093 111.488 114.554 0.044 0.000 2.882 181 T HA 0.165 4.515 4.350 0.000 0.000 0.287 181 T C 0.807 175.563 174.700 0.093 0.000 1.014 181 T CA -0.458 61.669 62.100 0.046 0.000 1.049 181 T CB 1.610 70.508 68.868 0.051 0.000 1.001 181 T HN 0.760 nan 8.240 nan 0.000 0.525 182 K N 0.967 121.413 120.400 0.077 0.000 2.032 182 K HA -0.124 4.196 4.320 0.000 0.000 0.209 182 K C 2.432 179.136 176.600 0.174 0.000 1.048 182 K CA 1.422 57.786 56.287 0.128 0.000 0.927 182 K CB -0.946 31.602 32.500 0.080 0.000 0.712 182 K HN 0.747 nan 8.250 nan 0.000 0.441 183 A N 1.420 124.309 122.820 0.115 0.000 1.859 183 A HA -0.265 4.055 4.320 0.000 0.000 0.217 183 A C 1.947 179.606 177.584 0.125 0.000 1.198 183 A CA 2.340 54.436 52.037 0.099 0.000 0.629 183 A CB -1.063 17.977 19.000 0.065 0.000 0.830 183 A HN 0.573 nan 8.150 nan 0.000 0.446 184 D N -2.367 118.122 120.400 0.148 0.000 2.144 184 D HA -0.163 4.477 4.640 0.000 0.000 0.200 184 D C 1.711 178.190 176.300 0.300 0.000 0.978 184 D CA 1.345 55.467 54.000 0.203 0.000 0.833 184 D CB -0.281 40.622 40.800 0.172 0.000 0.961 184 D HN 0.524 nan 8.370 nan 0.000 0.470 185 Y N 1.192 121.596 120.300 0.173 0.000 2.207 185 Y HA -0.166 4.384 4.550 0.000 0.000 0.287 185 Y C 1.915 177.980 175.900 0.275 0.000 1.156 185 Y CA 1.685 59.919 58.100 0.223 0.000 1.182 185 Y CB -0.194 38.310 38.460 0.073 0.000 0.979 185 Y HN 0.078 nan 8.280 nan 0.000 0.521 186 Q N -0.715 119.131 119.800 0.076 0.000 2.378 186 Q HA -0.043 4.298 4.340 0.000 0.000 0.205 186 Q C 1.714 177.687 176.000 -0.044 0.000 0.954 186 Q CA 1.038 56.828 55.803 -0.023 0.000 0.901 186 Q CB -0.053 28.723 28.738 0.063 0.000 0.981 186 Q HN 0.537 nan 8.270 nan 0.000 0.483 187 S N -0.578 115.107 115.700 -0.025 0.000 2.679 187 S HA 0.119 4.589 4.470 0.000 0.000 0.233 187 S C -0.265 174.075 174.600 -0.434 0.000 0.951 187 S CA -0.410 57.683 58.200 -0.179 0.000 0.973 187 S CB -0.045 63.044 63.200 -0.186 0.000 0.778 187 S HN 0.248 nan 8.310 nan 0.000 0.477 188 H N -0.571 118.419 119.070 -0.133 0.000 2.941 188 H HA 0.606 5.162 4.556 0.000 0.000 0.344 188 H C 0.015 175.181 175.328 -0.270 0.000 1.235 188 H CA -1.024 54.889 56.048 -0.224 0.000 1.149 188 H CB 1.195 30.761 29.762 -0.327 0.000 1.885 188 H HN 0.102 nan 8.280 nan 0.000 0.558 189 N N -0.600 117.976 118.700 -0.206 0.000 2.509 189 N HA 0.104 4.844 4.740 0.000 0.000 0.254 189 N C -0.844 174.510 175.510 -0.261 0.000 1.064 189 N CA -0.255 52.685 53.050 -0.183 0.000 0.865 189 N CB 1.319 39.740 38.487 -0.109 0.000 1.659 189 N HN 0.324 nan 8.380 nan 0.000 0.495 190 L N 1.533 122.547 121.223 -0.349 0.000 2.294 190 L HA 0.497 4.837 4.340 0.000 0.000 0.283 190 L C -1.473 175.120 176.870 -0.462 0.000 1.015 190 L CA -0.765 53.881 54.840 -0.324 0.000 0.831 190 L CB 0.366 42.324 42.059 -0.169 0.000 1.217 190 L HN 0.045 nan 8.230 nan 0.000 0.420 191 Y N 3.018 123.067 120.300 -0.419 0.000 2.323 191 Y HA 0.589 5.139 4.550 0.000 0.000 0.331 191 Y C 0.418 176.264 175.900 -0.090 0.000 1.092 191 Y CA -0.278 57.669 58.100 -0.255 0.000 1.150 191 Y CB 2.060 40.273 38.460 -0.412 0.000 1.200 191 Y HN 0.499 nan 8.280 nan 0.000 0.472 192 T N 1.888 116.581 114.554 0.231 0.000 2.912 192 T HA 0.313 4.663 4.350 0.000 0.000 0.299 192 T C -1.555 173.086 174.700 -0.099 0.000 1.052 192 T CA -0.666 61.481 62.100 0.079 0.000 0.996 192 T CB 1.315 70.182 68.868 -0.003 0.000 1.070 192 T HN 0.719 nan 8.240 nan 0.000 0.465 193 c N 3.729 122.156 118.600 -0.288 0.000 2.301 193 c HA 0.688 5.258 4.570 0.000 0.000 0.323 193 c C -0.337 173.556 174.090 -0.328 0.000 1.265 193 c CA -0.286 55.683 56.329 -0.600 0.000 1.503 193 c CB -0.255 41.862 42.510 -0.655 0.000 2.195 193 c HN 0.962 nan 8.230 nan 0.000 0.477 194 Q N 4.646 124.263 119.800 -0.304 0.000 2.330 194 Q HA 0.693 5.033 4.340 0.000 0.000 0.269 194 Q C -1.275 174.611 176.000 -0.190 0.000 1.022 194 Q CA -0.396 55.295 55.803 -0.186 0.000 0.796 194 Q CB 2.039 30.700 28.738 -0.128 0.000 1.271 194 Q HN 0.782 nan 8.270 nan 0.000 0.450 195 V N 3.010 122.830 119.914 -0.158 0.000 2.769 195 V HA 0.763 4.883 4.120 0.000 0.000 0.312 195 V C -1.522 174.507 176.094 -0.109 0.000 1.061 195 V CA -0.440 61.765 62.300 -0.157 0.000 0.931 195 V CB 2.134 33.838 31.823 -0.197 0.000 1.010 195 V HN 0.597 nan 8.190 nan 0.000 0.433 196 V N 5.891 125.748 119.914 -0.094 0.000 2.407 196 V HA 0.440 4.560 4.120 0.000 0.000 0.291 196 V C -0.322 175.766 176.094 -0.011 0.000 1.018 196 V CA -0.388 61.883 62.300 -0.048 0.000 0.842 196 V CB 1.139 32.933 31.823 -0.048 0.000 0.996 196 V HN 1.040 nan 8.190 nan 0.000 0.426 197 H N 4.788 123.788 119.070 -0.117 0.000 2.746 197 H HA 0.303 4.859 4.556 0.000 0.000 0.269 197 H C -0.113 175.176 175.328 -0.066 0.000 1.248 197 H CA -1.195 54.781 56.048 -0.120 0.000 1.258 197 H CB 0.633 30.331 29.762 -0.107 0.000 1.441 197 H HN 0.483 nan 8.280 nan 0.000 0.508 198 K N 3.914 124.235 120.400 -0.132 0.000 1.895 198 K HA -0.044 4.276 4.320 0.000 0.000 0.229 198 K C 0.172 176.609 176.600 -0.272 0.000 1.161 198 K CA 0.866 57.062 56.287 -0.152 0.000 1.288 198 K CB -0.654 31.778 32.500 -0.114 0.000 0.962 198 K HN 0.919 nan 8.250 nan 0.000 0.326 199 T N -4.034 110.388 114.554 -0.219 0.000 2.618 199 T HA -0.117 4.233 4.350 0.000 0.000 0.160 199 T C 1.082 175.729 174.700 -0.088 0.000 2.638 199 T CA -0.189 61.792 62.100 -0.198 0.000 0.995 199 T CB -0.843 67.811 68.868 -0.356 0.000 2.550 199 T HN 0.056 nan 8.240 nan 0.000 0.261 200 S N 0.851 116.543 115.700 -0.014 0.000 2.861 200 S HA -0.230 4.240 4.470 0.000 0.000 0.369 200 S C 0.791 175.436 174.600 0.075 0.000 1.502 200 S CA 2.757 61.030 58.200 0.120 0.000 1.048 200 S CB -1.057 62.348 63.200 0.341 0.000 1.124 200 S HN 1.673 nan 8.310 nan 0.000 0.453 201 S N -2.595 113.137 115.700 0.053 0.000 2.565 201 S HA 0.620 5.090 4.470 0.000 0.000 0.269 201 S C 0.367 174.974 174.600 0.011 0.000 1.153 201 S CA -0.004 58.214 58.200 0.030 0.000 0.835 201 S CB 1.758 64.978 63.200 0.033 0.000 1.122 201 S HN 0.117 nan 8.310 nan 0.000 0.462 202 S N 1.874 117.576 115.700 0.003 0.000 2.452 202 S HA 0.208 4.678 4.470 0.000 0.000 0.225 202 S C -1.331 173.264 174.600 -0.008 0.000 1.057 202 S CA 0.404 58.601 58.200 -0.005 0.000 0.949 202 S CB -0.603 62.593 63.200 -0.005 0.000 0.836 202 S HN 0.814 nan 8.310 nan 0.000 0.518 203 P HA 0.066 nan 4.420 nan 0.000 0.240 203 P C 0.313 177.603 177.300 -0.015 0.000 1.186 203 P CA 0.678 63.772 63.100 -0.010 0.000 0.755 203 P CB -0.971 30.725 31.700 -0.007 0.000 0.870 204 V N -4.072 115.832 119.914 -0.016 0.000 3.786 204 V HA -0.211 3.909 4.120 0.000 0.000 0.539 204 V C -0.749 175.326 176.094 -0.033 0.000 0.682 204 V CA 0.035 62.319 62.300 -0.027 0.000 2.102 204 V CB -1.496 30.306 31.823 -0.036 0.000 2.498 204 V HN -0.068 nan 8.190 nan 0.000 0.520 205 V N 4.224 124.109 119.914 -0.048 0.000 2.384 205 V HA 0.910 5.030 4.120 0.000 0.000 0.287 205 V C 0.677 176.726 176.094 -0.074 0.000 1.020 205 V CA 0.120 62.388 62.300 -0.054 0.000 0.850 205 V CB 1.053 32.842 31.823 -0.057 0.000 0.987 205 V HN 2.010 nan 8.190 nan 0.000 0.436 206 A N 5.477 128.260 122.820 -0.061 0.000 2.355 206 A HA 0.926 5.246 4.320 0.000 0.000 0.317 206 A C -0.586 176.967 177.584 -0.052 0.000 1.094 206 A CA -0.756 51.241 52.037 -0.067 0.000 0.764 206 A CB 1.391 20.360 19.000 -0.052 0.000 1.230 206 A HN 0.600 nan 8.150 nan 0.000 0.448 207 K N 2.439 122.804 120.400 -0.057 0.000 2.482 207 K HA 0.472 4.792 4.320 0.000 0.000 0.251 207 K C -1.162 175.451 176.600 0.022 0.000 0.936 207 K CA -0.549 55.725 56.287 -0.022 0.000 0.791 207 K CB 2.239 34.715 32.500 -0.040 0.000 1.213 207 K HN 0.976 nan 8.250 nan 0.000 0.428 208 N N 1.632 120.376 118.700 0.073 0.000 3.157 208 N HA 0.564 5.304 4.740 0.000 0.000 0.291 208 N C -0.885 174.781 175.510 0.260 0.000 1.515 208 N CA -0.644 52.483 53.050 0.129 0.000 0.807 208 N CB 1.623 40.129 38.487 0.031 0.000 1.672 208 N HN 0.391 nan 8.380 nan 0.000 0.592 209 F N -1.995 118.025 119.950 0.117 0.000 2.672 209 F HA 0.493 5.020 4.527 0.000 0.000 0.311 209 F C -1.918 173.967 175.800 0.141 0.000 1.113 209 F CA -0.971 57.096 58.000 0.112 0.000 0.996 209 F CB 1.155 40.226 39.000 0.119 0.000 1.286 209 F HN 0.165 nan 8.300 nan 0.000 0.441 210 N N 3.182 122.055 118.700 0.288 0.000 2.426 210 N HA 0.273 5.013 4.740 0.000 0.000 0.275 210 N C 0.868 176.580 175.510 0.338 0.000 1.019 210 N CA -0.444 52.707 53.050 0.169 0.000 0.941 210 N CB 2.204 40.750 38.487 0.098 0.000 1.123 210 N HN 0.931 nan 8.380 nan 0.000 0.486 211 R N 2.612 123.284 120.500 0.286 0.000 2.096 211 R HA -0.163 4.177 4.340 0.000 0.000 0.240 211 R C 1.462 177.896 176.300 0.222 0.000 1.139 211 R CA 1.703 58.019 56.100 0.359 0.000 0.952 211 R CB 0.018 30.423 30.300 0.176 0.000 0.854 211 R HN 0.637 nan 8.270 nan 0.000 0.436 212 N N 0.806 119.584 118.700 0.129 0.000 2.381 212 N HA -0.135 4.605 4.740 0.000 0.000 0.182 212 N C -0.795 174.776 175.510 0.102 0.000 1.025 212 N CA 1.014 54.120 53.050 0.093 0.000 0.888 212 N CB -0.031 38.488 38.487 0.053 0.000 0.965 212 N HN 0.337 nan 8.380 nan 0.000 0.438 213 E N -1.407 118.872 120.200 0.131 0.000 7.817 213 E HA -0.123 4.227 4.350 0.000 0.000 0.463 213 E C -0.904 175.746 176.600 0.083 0.000 0.621 213 E CA -0.009 56.463 56.400 0.121 0.000 1.169 213 E CB -1.107 28.651 29.700 0.097 0.000 0.974 213 E HN 0.256 nan 8.360 nan 0.000 0.262 214 C N 0.000 119.348 119.300 0.080 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.051 59.018 0.055 0.000 1.963 214 C CB 0.000 27.773 27.740 0.055 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568