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 1nqw_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIYEGKLTA EGLRFGIVAS RFNHALVDRL VEGAIDCIVR HGGREEDITL DATA SEQUENCE VRVPGSWEIP VAAGELARKE DIDAVIAIGV LIRGATPHFD YIASEVSKGL DATA SEQUENCE ANLSLELRKP ITFGVITADT LEQAIERAGT KHGNKGWEAA LSAIEMANLF DATA SEQUENCE KSLR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 Q N 4.487 124.283 119.800 -0.006 0.000 2.286 2 Q HA 0.573 4.913 4.340 -0.000 0.000 0.257 2 Q C -1.026 174.959 176.000 -0.024 0.000 0.941 2 Q CA 0.153 55.930 55.803 -0.042 0.000 0.912 2 Q CB 1.353 30.090 28.738 -0.003 0.000 1.192 2 Q HN 0.549 nan 8.270 nan 0.000 0.410 3 I N 3.087 123.589 120.570 -0.114 0.000 2.436 3 I HA 0.313 4.483 4.170 -0.000 0.000 0.289 3 I C -1.166 174.866 176.117 -0.141 0.000 1.010 3 I CA -0.884 60.388 61.300 -0.046 0.000 1.098 3 I CB 1.048 39.031 38.000 -0.029 0.000 1.266 3 I HN 0.542 nan 8.210 nan 0.000 0.434 4 Y N 4.719 125.020 120.300 0.000 0.000 2.364 4 Y HA 0.487 5.037 4.550 -0.000 0.000 0.340 4 Y C 0.103 176.013 175.900 0.017 0.000 0.975 4 Y CA -0.616 57.486 58.100 0.002 0.000 1.089 4 Y CB 1.777 40.231 38.460 -0.010 0.000 1.192 4 Y HN 0.548 nan 8.280 nan 0.000 0.454 5 E N 0.849 121.150 120.200 0.169 0.000 2.430 5 E HA 0.732 5.082 4.350 -0.000 0.000 0.279 5 E C -1.215 175.452 176.600 0.112 0.000 1.003 5 E CA -1.448 55.026 56.400 0.124 0.000 0.801 5 E CB 1.915 31.663 29.700 0.080 0.000 1.313 5 E HN 0.712 nan 8.360 nan 0.000 0.459 6 G N 1.267 110.126 108.800 0.098 0.000 2.356 6 G HA2 0.431 4.391 3.960 -0.000 0.000 0.322 6 G HA3 0.431 4.391 3.960 -0.000 0.000 0.322 6 G C -0.419 174.518 174.900 0.062 0.000 1.125 6 G CA -0.800 44.352 45.100 0.087 0.000 0.885 6 G HN 0.579 nan 8.290 nan 0.000 0.467 7 K N 0.765 121.199 120.400 0.057 0.000 2.179 7 K HA 0.436 4.756 4.320 -0.000 0.000 0.238 7 K C 0.010 176.635 176.600 0.042 0.000 1.033 7 K CA -0.817 55.500 56.287 0.050 0.000 0.926 7 K CB 1.209 33.739 32.500 0.051 0.000 1.151 7 K HN 0.309 nan 8.250 nan 0.000 0.492 8 L N 0.802 122.055 121.223 0.050 0.000 2.769 8 L HA 0.110 4.450 4.340 -0.000 0.000 0.240 8 L C 0.067 177.000 176.870 0.103 0.000 1.163 8 L CA -0.470 54.385 54.840 0.026 0.000 0.962 8 L CB 0.429 42.508 42.059 0.034 0.000 1.258 8 L HN 0.751 nan 8.230 nan 0.000 0.513 9 T N -2.189 112.428 114.554 0.106 0.000 2.817 9 T HA 0.514 4.864 4.350 -0.000 0.000 0.293 9 T C 0.758 175.521 174.700 0.106 0.000 0.964 9 T CA -0.330 61.843 62.100 0.122 0.000 1.085 9 T CB 2.481 71.401 68.868 0.086 0.000 0.921 9 T HN 0.141 nan 8.240 nan 0.000 0.502 10 A N 1.819 124.717 122.820 0.129 0.000 2.423 10 A HA 0.296 4.616 4.320 -0.000 0.000 0.246 10 A C 0.693 178.354 177.584 0.130 0.000 1.278 10 A CA -0.499 51.632 52.037 0.156 0.000 0.903 10 A CB -0.469 18.645 19.000 0.190 0.000 0.997 10 A HN 0.923 nan 8.150 nan 0.000 0.510 11 E N 0.055 120.308 120.200 0.088 0.000 2.558 11 E HA 0.255 4.605 4.350 -0.000 0.000 0.255 11 E C 1.351 177.975 176.600 0.039 0.000 0.968 11 E CA 0.907 57.343 56.400 0.061 0.000 0.939 11 E CB -0.008 29.720 29.700 0.046 0.000 0.921 11 E HN 0.744 nan 8.360 nan 0.000 0.477 12 G N 3.781 112.597 108.800 0.028 0.000 2.184 12 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.264 12 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.264 12 G C 0.246 175.119 174.900 -0.046 0.000 0.975 12 G CA 0.362 45.460 45.100 -0.003 0.000 0.642 12 G HN 0.478 nan 8.290 nan 0.000 0.536 13 L N -0.043 121.148 121.223 -0.053 0.000 2.395 13 L HA 0.638 4.978 4.340 -0.000 0.000 0.269 13 L C 0.904 177.555 176.870 -0.366 0.000 1.133 13 L CA -0.578 54.114 54.840 -0.246 0.000 0.812 13 L CB 0.927 42.819 42.059 -0.278 0.000 1.125 13 L HN 0.137 nan 8.230 nan 0.000 0.452 14 R N 2.276 122.427 120.500 -0.581 0.000 2.480 14 R HA 0.584 4.924 4.340 -0.000 0.000 0.306 14 R C -1.522 174.400 176.300 -0.631 0.000 0.958 14 R CA -0.399 55.454 56.100 -0.412 0.000 0.861 14 R CB 1.603 31.782 30.300 -0.202 0.000 1.171 14 R HN 0.267 nan 8.270 nan 0.000 0.445 15 F N 0.190 120.121 119.950 -0.032 0.000 2.532 15 F HA 0.576 5.103 4.527 0.000 0.000 0.321 15 F C 0.959 176.738 175.800 -0.033 0.000 1.089 15 F CA -0.957 57.018 58.000 -0.041 0.000 0.926 15 F CB 2.210 41.179 39.000 -0.052 0.000 1.168 15 F HN 0.537 nan 8.300 nan 0.000 0.459 16 G N 2.741 111.624 108.800 0.138 0.000 2.343 16 G HA2 0.681 4.641 3.960 -0.000 0.000 0.319 16 G HA3 0.681 4.641 3.960 -0.000 0.000 0.319 16 G C -1.087 173.857 174.900 0.074 0.000 1.126 16 G CA -0.505 44.641 45.100 0.076 0.000 0.889 16 G HN 0.576 nan 8.290 nan 0.000 0.457 17 I N 1.897 122.496 120.570 0.048 0.000 2.406 17 I HA 0.299 4.469 4.170 -0.000 0.000 0.290 17 I C -0.573 175.555 176.117 0.018 0.000 0.999 17 I CA -0.971 60.343 61.300 0.024 0.000 1.124 17 I CB 2.434 40.442 38.000 0.012 0.000 1.289 17 I HN 0.055 nan 8.210 nan 0.000 0.441 18 V N 5.575 125.496 119.914 0.011 0.000 2.378 18 V HA 0.712 4.832 4.120 -0.000 0.000 0.288 18 V C 0.024 176.124 176.094 0.010 0.000 1.016 18 V CA -0.439 61.868 62.300 0.011 0.000 0.840 18 V CB 1.424 33.251 31.823 0.006 0.000 0.994 18 V HN 0.817 nan 8.190 nan 0.000 0.431 19 A N 3.876 126.708 122.820 0.019 0.000 2.343 19 A HA 0.829 5.149 4.320 -0.000 0.000 0.308 19 A C 0.117 177.729 177.584 0.046 0.000 1.092 19 A CA -0.496 51.557 52.037 0.027 0.000 0.751 19 A CB 1.476 20.494 19.000 0.029 0.000 1.203 19 A HN 0.893 nan 8.150 nan 0.000 0.452 20 S N 1.907 117.644 115.700 0.060 0.000 2.632 20 S HA 0.471 4.941 4.470 -0.000 0.000 0.267 20 S C 0.679 175.350 174.600 0.119 0.000 1.276 20 S CA -0.662 57.594 58.200 0.094 0.000 0.998 20 S CB 1.123 64.390 63.200 0.112 0.000 0.953 20 S HN 0.705 nan 8.310 nan 0.000 0.547 21 R N -1.044 119.540 120.500 0.140 0.000 2.254 21 R HA 0.266 4.606 4.340 -0.000 0.000 0.193 21 R C -0.105 176.304 176.300 0.182 0.000 0.929 21 R CA -0.194 55.985 56.100 0.132 0.000 1.038 21 R CB -0.051 30.285 30.300 0.061 0.000 1.009 21 R HN 0.603 nan 8.270 nan 0.000 0.512 22 F N 3.177 123.186 119.950 0.098 0.000 2.607 22 F HA -0.075 4.452 4.527 -0.000 0.000 0.374 22 F C 0.522 176.383 175.800 0.102 0.000 1.104 22 F CA 0.517 58.578 58.000 0.103 0.000 1.296 22 F CB 0.401 39.459 39.000 0.096 0.000 1.085 22 F HN 0.164 nan 8.300 nan 0.000 0.584 23 N N 3.226 121.996 118.700 0.116 0.000 2.735 23 N HA -0.298 4.442 4.740 -0.000 0.000 0.248 23 N C 1.194 176.732 175.510 0.047 0.000 1.083 23 N CA 1.150 54.269 53.050 0.115 0.000 0.703 23 N CB -1.445 37.192 38.487 0.250 0.000 1.005 23 N HN 0.858 nan 8.380 nan 0.000 0.550 24 H N -1.062 118.012 119.070 0.006 0.000 2.422 24 H HA 0.004 4.560 4.556 -0.000 0.000 0.298 24 H C 1.734 177.067 175.328 0.009 0.000 1.098 24 H CA 1.522 57.577 56.048 0.012 0.000 1.315 24 H CB -0.232 29.527 29.762 -0.006 0.000 1.382 24 H HN 0.349 nan 8.280 nan 0.000 0.523 25 A N 1.519 123.866 122.820 -0.788 0.000 2.024 25 A HA -0.042 4.278 4.320 -0.000 0.000 0.220 25 A C 2.710 180.189 177.584 -0.175 0.000 1.164 25 A CA 1.394 53.141 52.037 -0.483 0.000 0.643 25 A CB -0.597 18.159 19.000 -0.407 0.000 0.806 25 A HN 0.439 nan 8.150 nan 0.000 0.451 26 L N -1.600 119.558 121.223 -0.109 0.000 2.286 26 L HA -0.006 4.334 4.340 -0.000 0.000 0.203 26 L C 2.389 179.259 176.870 -0.000 0.000 1.068 26 L CA 0.350 55.169 54.840 -0.035 0.000 0.811 26 L CB -0.482 41.571 42.059 -0.010 0.000 0.989 26 L HN 0.156 nan 8.230 nan 0.000 0.467 27 V N 0.372 120.300 119.914 0.023 0.000 2.324 27 V HA -0.323 3.797 4.120 -0.000 0.000 0.250 27 V C 2.068 178.189 176.094 0.046 0.000 1.060 27 V CA 2.005 64.333 62.300 0.046 0.000 1.042 27 V CB -0.560 31.313 31.823 0.082 0.000 0.650 27 V HN 0.439 nan 8.190 nan 0.000 0.450 28 D N -0.248 120.184 120.400 0.054 0.000 2.182 28 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 28 D C 2.379 178.703 176.300 0.040 0.000 0.986 28 D CA 0.912 54.948 54.000 0.060 0.000 0.847 28 D CB -0.261 40.590 40.800 0.085 0.000 0.942 28 D HN 0.374 nan 8.370 nan 0.000 0.467 29 R N 0.309 120.825 120.500 0.026 0.000 2.090 29 R HA 0.030 4.370 4.340 -0.000 0.000 0.228 29 R C 2.558 178.882 176.300 0.040 0.000 1.110 29 R CA 0.261 56.378 56.100 0.027 0.000 0.973 29 R CB -0.812 29.496 30.300 0.013 0.000 0.869 29 R HN 0.316 nan 8.270 nan 0.000 0.440 30 L N 0.445 121.688 121.223 0.035 0.000 2.093 30 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 30 L C 2.486 179.379 176.870 0.038 0.000 1.085 30 L CA 0.905 55.768 54.840 0.038 0.000 0.755 30 L CB -0.628 41.441 42.059 0.017 0.000 0.904 30 L HN -0.086 nan 8.230 nan 0.000 0.435 31 V N 0.039 119.972 119.914 0.032 0.000 2.358 31 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 31 V C 2.371 178.485 176.094 0.034 0.000 1.047 31 V CA 1.689 64.005 62.300 0.026 0.000 1.035 31 V CB -0.418 31.423 31.823 0.030 0.000 0.658 31 V HN 0.442 nan 8.190 nan 0.000 0.452 32 E N 0.240 120.469 120.200 0.047 0.000 2.077 32 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 32 E C 2.311 178.967 176.600 0.093 0.000 0.989 32 E CA 1.321 57.756 56.400 0.058 0.000 0.800 32 E CB -0.498 29.235 29.700 0.055 0.000 0.746 32 E HN 0.645 nan 8.360 nan 0.000 0.452 33 G N 0.875 109.750 108.800 0.124 0.000 2.402 33 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 33 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 33 G C 1.669 176.673 174.900 0.174 0.000 1.162 33 G CA 0.766 46.019 45.100 0.255 0.000 0.777 33 G HN 0.348 nan 8.290 nan 0.000 0.539 34 A N 0.789 123.630 122.820 0.035 0.000 1.877 34 A HA 0.041 4.361 4.320 -0.000 0.000 0.216 34 A C 2.404 179.900 177.584 -0.147 0.000 1.186 34 A CA 1.315 53.287 52.037 -0.107 0.000 0.620 34 A CB -0.367 18.577 19.000 -0.094 0.000 0.822 34 A HN 0.371 nan 8.150 nan 0.000 0.443 35 I N -0.383 120.151 120.570 -0.060 0.000 2.202 35 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 35 I C 2.321 178.417 176.117 -0.034 0.000 1.091 35 I CA 1.878 63.148 61.300 -0.050 0.000 1.368 35 I CB -0.423 37.574 38.000 -0.004 0.000 1.058 35 I HN 0.416 nan 8.210 nan 0.000 0.410 36 D N 0.261 120.679 120.400 0.030 0.000 2.123 36 D HA -0.250 4.390 4.640 -0.000 0.000 0.196 36 D C 2.317 178.649 176.300 0.053 0.000 0.992 36 D CA 1.359 55.413 54.000 0.090 0.000 0.833 36 D CB -0.163 40.754 40.800 0.194 0.000 0.954 36 D HN 0.401 nan 8.370 nan 0.000 0.455 37 C N -0.341 118.874 119.300 -0.141 0.000 2.413 37 C HA -0.083 4.377 4.460 -0.000 0.000 0.276 37 C C 2.737 177.601 174.990 -0.211 0.000 1.236 37 C CA 0.582 59.310 59.018 -0.483 0.000 1.735 37 C CB -1.410 25.558 27.740 -1.286 0.000 2.031 37 C HN 0.439 nan 8.230 nan 0.000 0.474 38 I N 0.361 120.765 120.570 -0.277 0.000 2.142 38 I HA -0.167 4.003 4.170 -0.000 0.000 0.240 38 I C 2.544 178.637 176.117 -0.041 0.000 1.078 38 I CA 1.711 62.869 61.300 -0.237 0.000 1.343 38 I CB -0.515 37.296 38.000 -0.315 0.000 1.046 38 I HN 0.196 nan 8.210 nan 0.000 0.405 39 V N 0.692 120.596 119.914 -0.016 0.000 2.295 39 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 39 V C 2.392 178.505 176.094 0.031 0.000 1.049 39 V CA 1.819 64.133 62.300 0.023 0.000 1.024 39 V CB -0.695 31.143 31.823 0.024 0.000 0.648 39 V HN 0.361 nan 8.190 nan 0.000 0.447 40 R N -1.068 119.450 120.500 0.030 0.000 2.307 40 R HA -0.019 4.321 4.340 -0.000 0.000 0.199 40 R C 1.608 177.850 176.300 -0.096 0.000 1.000 40 R CA 0.539 56.633 56.100 -0.011 0.000 1.023 40 R CB -0.181 30.127 30.300 0.012 0.000 0.908 40 R HN 0.622 nan 8.270 nan 0.000 0.473 41 H N -1.111 117.940 119.070 -0.031 0.000 2.526 41 H HA 0.149 4.705 4.556 -0.000 0.000 0.274 41 H C 1.170 176.497 175.328 -0.001 0.000 0.999 41 H CA 0.741 56.772 56.048 -0.029 0.000 1.157 41 H CB 0.840 30.548 29.762 -0.089 0.000 1.407 41 H HN 0.422 nan 8.280 nan 0.000 0.568 42 G N -0.541 108.309 108.800 0.083 0.000 2.195 42 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.224 42 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.224 42 G C 0.824 175.773 174.900 0.082 0.000 0.990 42 G CA -0.146 44.996 45.100 0.071 0.000 0.639 42 G HN 0.702 nan 8.290 nan 0.000 0.514 43 G N -0.058 108.805 108.800 0.105 0.000 2.527 43 G HA2 0.530 4.490 3.960 -0.000 0.000 0.248 43 G HA3 0.530 4.490 3.960 -0.000 0.000 0.248 43 G C 0.157 175.112 174.900 0.093 0.000 1.231 43 G CA -0.454 44.727 45.100 0.135 0.000 0.838 43 G HN 0.488 nan 8.290 nan 0.000 0.570 44 R N 0.534 121.087 120.500 0.088 0.000 2.368 44 R HA 0.182 4.522 4.340 -0.000 0.000 0.302 44 R C 1.034 177.375 176.300 0.068 0.000 1.002 44 R CA -0.391 55.746 56.100 0.062 0.000 0.929 44 R CB 1.579 31.906 30.300 0.045 0.000 1.073 44 R HN 0.810 nan 8.270 nan 0.000 0.464 45 E N 1.484 121.714 120.200 0.050 0.000 2.204 45 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 45 E C 0.515 177.142 176.600 0.045 0.000 0.990 45 E CA 1.490 57.918 56.400 0.045 0.000 0.821 45 E CB -0.006 29.713 29.700 0.032 0.000 0.750 45 E HN 0.590 nan 8.360 nan 0.000 0.477 46 E N 0.547 120.769 120.200 0.038 0.000 2.409 46 E HA -0.086 4.264 4.350 -0.000 0.000 0.198 46 E C 0.603 177.222 176.600 0.032 0.000 1.024 46 E CA 1.057 57.475 56.400 0.030 0.000 0.861 46 E CB 0.004 29.718 29.700 0.023 0.000 0.788 46 E HN 0.318 nan 8.360 nan 0.000 0.521 47 D N -0.226 120.203 120.400 0.047 0.000 2.342 47 D HA 0.123 4.763 4.640 -0.000 0.000 0.221 47 D C -0.105 176.239 176.300 0.073 0.000 1.101 47 D CA 0.130 54.155 54.000 0.042 0.000 0.837 47 D CB 0.343 41.164 40.800 0.034 0.000 0.938 47 D HN 0.189 nan 8.370 nan 0.000 0.508 48 I N 0.471 121.091 120.570 0.083 0.000 2.377 48 I HA 0.154 4.324 4.170 -0.000 0.000 0.293 48 I C 0.132 176.285 176.117 0.060 0.000 0.987 48 I CA -0.184 61.176 61.300 0.101 0.000 1.185 48 I CB 1.923 39.975 38.000 0.088 0.000 1.341 48 I HN -0.359 nan 8.210 nan 0.000 0.455 49 T N 7.126 121.714 114.554 0.057 0.000 2.770 49 T HA 0.445 4.795 4.350 -0.000 0.000 0.283 49 T C -0.633 174.088 174.700 0.035 0.000 0.988 49 T CA -0.350 61.771 62.100 0.035 0.000 0.957 49 T CB 1.106 69.988 68.868 0.024 0.000 0.930 49 T HN 0.213 nan 8.240 nan 0.000 0.443 50 L N 5.682 126.922 121.223 0.027 0.000 2.296 50 L HA 0.727 5.067 4.340 -0.000 0.000 0.286 50 L C -1.024 175.858 176.870 0.020 0.000 1.023 50 L CA -0.436 54.418 54.840 0.024 0.000 0.812 50 L CB 1.150 43.222 42.059 0.022 0.000 1.223 50 L HN 0.400 nan 8.230 nan 0.000 0.421 51 V N 5.977 125.903 119.914 0.019 0.000 2.448 51 V HA 0.572 4.692 4.120 -0.000 0.000 0.295 51 V C 0.026 176.132 176.094 0.021 0.000 1.025 51 V CA -0.663 61.648 62.300 0.018 0.000 0.859 51 V CB 1.647 33.479 31.823 0.015 0.000 0.988 51 V HN 0.713 nan 8.190 nan 0.000 0.431 52 R N 3.001 123.515 120.500 0.023 0.000 2.474 52 R HA 0.822 5.162 4.340 -0.000 0.000 0.295 52 R C -0.731 175.589 176.300 0.034 0.000 0.980 52 R CA -0.540 55.578 56.100 0.029 0.000 0.934 52 R CB 2.043 32.358 30.300 0.024 0.000 1.101 52 R HN 0.664 nan 8.270 nan 0.000 0.469 53 V N -0.071 119.872 119.914 0.047 0.000 3.130 53 V HA 0.473 4.593 4.120 -0.000 0.000 0.310 53 V C -2.498 173.647 176.094 0.086 0.000 1.158 53 V CA -2.214 60.123 62.300 0.061 0.000 1.029 53 V CB 2.307 34.165 31.823 0.059 0.000 1.057 53 V HN 0.468 nan 8.190 nan 0.000 0.436 54 P HA 0.159 nan 4.420 nan 0.000 0.213 54 P C 0.629 178.046 177.300 0.194 0.000 1.170 54 P CA 2.079 65.261 63.100 0.137 0.000 0.898 54 P CB 0.016 31.800 31.700 0.140 0.000 0.787 55 G N -2.778 106.141 108.800 0.199 0.000 2.766 55 G HA2 0.333 4.293 3.960 -0.000 0.000 0.288 55 G HA3 0.333 4.293 3.960 -0.000 0.000 0.288 55 G C 0.587 175.581 174.900 0.157 0.000 1.408 55 G CA -0.129 45.097 45.100 0.211 0.000 0.852 55 G HN -0.182 nan 8.290 nan 0.000 0.487 56 S N -0.627 115.141 115.700 0.114 0.000 2.400 56 S HA -0.132 4.338 4.470 -0.000 0.000 0.232 56 S C 1.607 176.261 174.600 0.090 0.000 1.025 56 S CA 1.390 59.631 58.200 0.068 0.000 0.993 56 S CB -0.310 62.900 63.200 0.016 0.000 0.808 56 S HN 0.587 nan 8.310 nan 0.000 0.478 57 W N 2.302 123.585 121.300 -0.027 0.000 2.321 57 W HA -0.197 4.463 4.660 -0.000 0.000 0.306 57 W C 1.104 177.622 176.519 -0.001 0.000 1.217 57 W CA 1.651 58.983 57.345 -0.022 0.000 1.257 57 W CB -0.186 29.263 29.460 -0.018 0.000 1.145 57 W HN 0.316 nan 8.180 nan 0.000 0.509 58 E N 0.188 120.449 120.200 0.102 0.000 2.481 58 E HA -0.018 4.332 4.350 -0.000 0.000 0.195 58 E C 1.921 178.499 176.600 -0.036 0.000 1.047 58 E CA 0.455 56.870 56.400 0.023 0.000 0.867 58 E CB -0.448 29.329 29.700 0.128 0.000 0.858 58 E HN 0.313 nan 8.360 nan 0.000 0.513 59 I N 1.255 121.803 120.570 -0.036 0.000 2.163 59 I HA -0.211 3.959 4.170 -0.000 0.000 0.243 59 I C -0.795 175.283 176.117 -0.064 0.000 1.085 59 I CA 1.158 62.439 61.300 -0.032 0.000 1.347 59 I CB -1.109 36.882 38.000 -0.016 0.000 1.044 59 I HN 0.128 nan 8.210 nan 0.000 0.408 60 P HA -0.173 nan 4.420 nan 0.000 0.214 60 P C 2.015 179.255 177.300 -0.101 0.000 1.163 60 P CA 1.184 64.213 63.100 -0.119 0.000 0.883 60 P CB -0.009 31.576 31.700 -0.191 0.000 0.788 61 V N -0.259 119.584 119.914 -0.118 0.000 2.392 61 V HA -0.272 3.848 4.120 -0.000 0.000 0.249 61 V C 2.140 178.209 176.094 -0.042 0.000 1.059 61 V CA 2.438 64.692 62.300 -0.075 0.000 1.051 61 V CB -1.357 30.425 31.823 -0.068 0.000 0.658 61 V HN 0.057 nan 8.190 nan 0.000 0.455 62 A N -0.493 122.308 122.820 -0.032 0.000 1.897 62 A HA 0.060 4.380 4.320 -0.000 0.000 0.215 62 A C 2.400 179.975 177.584 -0.016 0.000 1.181 62 A CA 1.710 53.739 52.037 -0.014 0.000 0.620 62 A CB -0.869 18.130 19.000 -0.003 0.000 0.821 62 A HN 0.754 nan 8.150 nan 0.000 0.443 63 A N -0.330 122.476 122.820 -0.022 0.000 1.972 63 A HA 0.115 4.435 4.320 -0.000 0.000 0.219 63 A C 2.333 179.903 177.584 -0.023 0.000 1.169 63 A CA 1.839 53.864 52.037 -0.019 0.000 0.635 63 A CB -1.262 17.727 19.000 -0.019 0.000 0.810 63 A HN 0.697 nan 8.150 nan 0.000 0.446 64 G N -0.525 108.257 108.800 -0.031 0.000 2.422 64 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.218 64 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.218 64 G C 1.391 176.278 174.900 -0.022 0.000 1.146 64 G CA 0.979 46.061 45.100 -0.031 0.000 0.769 64 G HN 0.470 nan 8.290 nan 0.000 0.547 65 E N 0.349 120.539 120.200 -0.018 0.000 2.072 65 E HA 0.042 4.392 4.350 -0.000 0.000 0.190 65 E C 2.678 179.271 176.600 -0.011 0.000 0.982 65 E CA 0.234 56.627 56.400 -0.013 0.000 0.803 65 E CB -0.363 29.333 29.700 -0.008 0.000 0.755 65 E HN 0.401 nan 8.360 nan 0.000 0.453 66 L N 0.416 121.632 121.223 -0.011 0.000 2.056 66 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 66 L C 2.397 179.258 176.870 -0.016 0.000 1.078 66 L CA 1.085 55.919 54.840 -0.009 0.000 0.749 66 L CB -0.430 41.627 42.059 -0.003 0.000 0.901 66 L HN 0.065 nan 8.230 nan 0.000 0.433 67 A N -0.211 122.598 122.820 -0.019 0.000 2.019 67 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 67 A C 2.251 179.822 177.584 -0.023 0.000 1.164 67 A CA 1.205 53.226 52.037 -0.025 0.000 0.644 67 A CB -0.429 18.555 19.000 -0.028 0.000 0.805 67 A HN 0.340 nan 8.150 nan 0.000 0.449 68 R N -0.308 120.181 120.500 -0.018 0.000 2.276 68 R HA 0.042 4.382 4.340 -0.000 0.000 0.203 68 R C 0.017 176.308 176.300 -0.015 0.000 1.017 68 R CA 0.301 56.392 56.100 -0.015 0.000 1.010 68 R CB -0.047 30.245 30.300 -0.013 0.000 0.900 68 R HN 0.354 nan 8.270 nan 0.000 0.469 69 K N 1.216 121.606 120.400 -0.017 0.000 2.379 69 K HA -0.064 4.256 4.320 -0.000 0.000 0.284 69 K C 0.874 177.460 176.600 -0.023 0.000 1.044 69 K CA 0.059 56.335 56.287 -0.018 0.000 0.974 69 K CB 0.933 33.422 32.500 -0.019 0.000 0.962 69 K HN 0.095 nan 8.250 nan 0.000 0.474 70 E N 2.555 122.744 120.200 -0.019 0.000 2.204 70 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 70 E C 0.286 176.868 176.600 -0.030 0.000 0.990 70 E CA 1.404 57.792 56.400 -0.020 0.000 0.821 70 E CB 0.253 29.944 29.700 -0.015 0.000 0.750 70 E HN 0.622 nan 8.360 nan 0.000 0.477 71 D N 0.246 120.626 120.400 -0.034 0.000 2.460 71 D HA 0.057 4.697 4.640 -0.000 0.000 0.229 71 D C 0.090 176.349 176.300 -0.067 0.000 1.170 71 D CA -0.139 53.833 54.000 -0.046 0.000 0.827 71 D CB -0.008 40.770 40.800 -0.036 0.000 0.973 71 D HN 0.065 nan 8.370 nan 0.000 0.496 72 I N 1.275 121.802 120.570 -0.071 0.000 2.389 72 I HA 0.142 4.312 4.170 -0.000 0.000 0.288 72 I C 0.346 176.389 176.117 -0.125 0.000 0.999 72 I CA -0.475 60.767 61.300 -0.097 0.000 1.129 72 I CB 2.098 40.063 38.000 -0.059 0.000 1.288 72 I HN -0.187 nan 8.210 nan 0.000 0.444 73 D N 4.697 124.968 120.400 -0.215 0.000 2.271 73 D HA 0.216 4.856 4.640 -0.000 0.000 0.206 73 D C 0.630 176.819 176.300 -0.185 0.000 0.967 73 D CA 0.714 54.586 54.000 -0.213 0.000 0.867 73 D CB 1.105 41.715 40.800 -0.317 0.000 0.960 73 D HN 0.614 nan 8.370 nan 0.000 0.509 74 A N -0.120 122.604 122.820 -0.159 0.000 2.605 74 A HA 0.515 4.835 4.320 -0.000 0.000 0.294 74 A C -1.436 176.172 177.584 0.039 0.000 1.062 74 A CA -0.603 51.402 52.037 -0.054 0.000 0.682 74 A CB 1.373 20.383 19.000 0.017 0.000 1.278 74 A HN -0.115 nan 8.150 nan 0.000 0.410 75 V N 1.481 121.408 119.914 0.021 0.000 2.555 75 V HA 0.552 4.672 4.120 -0.000 0.000 0.302 75 V C -0.571 175.543 176.094 0.034 0.000 1.038 75 V CA -0.293 62.029 62.300 0.037 0.000 0.887 75 V CB 1.622 33.448 31.823 0.006 0.000 0.991 75 V HN 0.669 nan 8.190 nan 0.000 0.434 76 I N 3.704 124.293 120.570 0.033 0.000 2.355 76 I HA 0.629 4.799 4.170 -0.000 0.000 0.288 76 I C 0.412 176.527 176.117 -0.004 0.000 0.999 76 I CA -0.396 60.904 61.300 0.001 0.000 1.163 76 I CB 1.648 39.627 38.000 -0.036 0.000 1.316 76 I HN 0.681 nan 8.210 nan 0.000 0.454 77 A N 8.341 131.161 122.820 -0.001 0.000 2.276 77 A HA 0.767 5.087 4.320 -0.000 0.000 0.300 77 A C -0.360 177.183 177.584 -0.070 0.000 1.235 77 A CA -0.272 51.756 52.037 -0.015 0.000 0.867 77 A CB 0.175 19.191 19.000 0.027 0.000 1.137 77 A HN 0.685 nan 8.150 nan 0.000 0.527 78 I N 2.549 123.085 120.570 -0.056 0.000 2.466 78 I HA 0.667 4.837 4.170 -0.000 0.000 0.289 78 I C 0.480 176.570 176.117 -0.046 0.000 1.026 78 I CA -0.303 60.958 61.300 -0.066 0.000 1.078 78 I CB 2.204 40.185 38.000 -0.031 0.000 1.249 78 I HN 0.781 nan 8.210 nan 0.000 0.429 79 G N 4.455 113.213 108.800 -0.071 0.000 2.623 79 G HA2 0.616 4.576 3.960 -0.000 0.000 0.290 79 G HA3 0.616 4.576 3.960 -0.000 0.000 0.290 79 G C -1.962 172.923 174.900 -0.025 0.000 1.437 79 G CA -0.414 44.672 45.100 -0.024 0.000 0.798 79 G HN 0.256 nan 8.290 nan 0.000 0.488 80 V N 0.847 120.785 119.914 0.039 0.000 2.447 80 V HA 0.470 4.590 4.120 -0.000 0.000 0.292 80 V C -0.422 175.730 176.094 0.098 0.000 1.021 80 V CA -0.432 61.905 62.300 0.061 0.000 0.850 80 V CB 1.222 33.096 31.823 0.085 0.000 1.005 80 V HN 0.600 nan 8.190 nan 0.000 0.426 81 L N 6.191 127.464 121.223 0.084 0.000 2.296 81 L HA 0.648 4.988 4.340 -0.000 0.000 0.286 81 L C -0.647 176.424 176.870 0.335 0.000 1.023 81 L CA -0.230 54.693 54.840 0.139 0.000 0.812 81 L CB 1.651 43.692 42.059 -0.030 0.000 1.223 81 L HN 0.494 nan 8.230 nan 0.000 0.421 82 I N 3.553 124.313 120.570 0.316 0.000 2.466 82 I HA 0.385 4.555 4.170 -0.000 0.000 0.289 82 I C 0.010 176.189 176.117 0.103 0.000 1.026 82 I CA -0.706 60.713 61.300 0.198 0.000 1.078 82 I CB 1.917 39.990 38.000 0.122 0.000 1.249 82 I HN 0.580 nan 8.210 nan 0.000 0.429 83 R N 3.837 124.117 120.500 -0.366 0.000 2.570 83 R HA 0.321 4.661 4.340 -0.000 0.000 0.277 83 R C 0.305 176.502 176.300 -0.171 0.000 1.039 83 R CA 0.359 56.112 56.100 -0.578 0.000 1.065 83 R CB 0.700 30.406 30.300 -0.989 0.000 0.964 83 R HN 0.900 nan 8.270 nan 0.000 0.428 84 G N 1.398 110.170 108.800 -0.047 0.000 3.019 84 G HA2 0.380 4.340 3.960 -0.000 0.000 0.152 84 G HA3 0.380 4.340 3.960 -0.000 0.000 0.152 84 G C 0.195 175.086 174.900 -0.015 0.000 1.320 84 G CA 0.236 45.335 45.100 -0.002 0.000 1.013 84 G HN 0.666 nan 8.290 nan 0.000 0.593 85 A N -1.128 121.698 122.820 0.010 0.000 2.081 85 A HA 0.380 4.700 4.320 -0.000 0.000 0.214 85 A C 1.551 179.148 177.584 0.023 0.000 1.158 85 A CA 1.800 53.840 52.037 0.006 0.000 0.724 85 A CB -0.651 18.354 19.000 0.007 0.000 0.826 85 A HN 0.976 nan 8.150 nan 0.000 0.463 86 T N -4.363 110.222 114.554 0.052 0.000 2.937 86 T HA 0.518 4.868 4.350 -0.000 0.000 0.283 86 T C -2.200 172.580 174.700 0.133 0.000 1.012 86 T CA -1.544 60.608 62.100 0.088 0.000 0.997 86 T CB 1.256 70.181 68.868 0.096 0.000 1.136 86 T HN -0.053 nan 8.240 nan 0.000 0.551 87 P HA 0.047 nan 4.420 nan 0.000 0.239 87 P C 1.010 178.460 177.300 0.250 0.000 1.184 87 P CA 0.712 63.912 63.100 0.167 0.000 0.760 87 P CB -0.281 31.545 31.700 0.209 0.000 0.884 88 H N -0.547 118.643 119.070 0.200 0.000 2.353 88 H HA -0.195 4.361 4.556 -0.000 0.000 0.298 88 H C 1.711 177.144 175.328 0.176 0.000 1.103 88 H CA 1.787 57.958 56.048 0.205 0.000 1.293 88 H CB -0.906 28.918 29.762 0.103 0.000 1.372 88 H HN 0.071 nan 8.280 nan 0.000 0.501 89 F N 1.228 121.222 119.950 0.073 0.000 2.091 89 F HA -0.302 4.225 4.527 0.000 0.000 0.299 89 F C 2.027 177.784 175.800 -0.073 0.000 1.103 89 F CA 2.093 60.086 58.000 -0.013 0.000 1.228 89 F CB -0.258 38.740 39.000 -0.004 0.000 0.984 89 F HN 0.210 nan 8.300 nan 0.000 0.477 90 D N -0.315 120.117 120.400 0.053 0.000 2.104 90 D HA -0.246 4.394 4.640 -0.000 0.000 0.194 90 D C 2.162 178.263 176.300 -0.333 0.000 0.994 90 D CA 2.136 56.010 54.000 -0.211 0.000 0.830 90 D CB -0.908 39.673 40.800 -0.365 0.000 0.959 90 D HN 0.447 nan 8.370 nan 0.000 0.452 91 Y N 0.874 121.141 120.300 -0.055 0.000 2.242 91 Y HA -0.050 4.500 4.550 -0.000 0.000 0.291 91 Y C 2.578 178.453 175.900 -0.041 0.000 1.137 91 Y CA 0.361 58.427 58.100 -0.057 0.000 1.181 91 Y CB -0.305 38.109 38.460 -0.077 0.000 0.989 91 Y HN -0.062 nan 8.280 nan 0.000 0.527 92 I N -0.353 120.206 120.570 -0.018 0.000 2.286 92 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 92 I C 2.620 178.708 176.117 -0.047 0.000 1.104 92 I CA 1.016 62.349 61.300 0.055 0.000 1.397 92 I CB -0.598 37.374 38.000 -0.046 0.000 1.072 92 I HN 0.187 nan 8.210 nan 0.000 0.417 93 A N 0.338 123.009 122.820 -0.250 0.000 1.908 93 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 93 A C 2.490 180.004 177.584 -0.116 0.000 1.181 93 A CA 2.271 54.147 52.037 -0.269 0.000 0.627 93 A CB -0.717 17.945 19.000 -0.564 0.000 0.818 93 A HN 0.399 nan 8.150 nan 0.000 0.445 94 S N -0.268 115.373 115.700 -0.097 0.000 2.368 94 S HA -0.110 4.360 4.470 -0.000 0.000 0.224 94 S C 1.863 176.444 174.600 -0.033 0.000 1.029 94 S CA 1.334 59.504 58.200 -0.051 0.000 0.988 94 S CB -0.240 62.947 63.200 -0.020 0.000 0.838 94 S HN 0.575 nan 8.310 nan 0.000 0.462 95 E N 0.730 120.930 120.200 -0.000 0.000 2.158 95 E HA 0.029 4.379 4.350 -0.000 0.000 0.191 95 E C 2.203 178.720 176.600 -0.138 0.000 0.982 95 E CA 0.375 56.737 56.400 -0.063 0.000 0.823 95 E CB -0.722 28.945 29.700 -0.055 0.000 0.766 95 E HN 0.343 nan 8.360 nan 0.000 0.468 96 V N 1.465 121.327 119.914 -0.087 0.000 2.358 96 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 96 V C 2.287 178.379 176.094 -0.003 0.000 1.047 96 V CA 2.430 64.693 62.300 -0.062 0.000 1.035 96 V CB -0.417 31.408 31.823 0.003 0.000 0.658 96 V HN 0.349 nan 8.190 nan 0.000 0.452 97 S N -0.127 115.569 115.700 -0.006 0.000 2.368 97 S HA -0.253 4.217 4.470 -0.000 0.000 0.224 97 S C 2.127 176.622 174.600 -0.175 0.000 1.029 97 S CA 1.672 59.781 58.200 -0.152 0.000 0.988 97 S CB -0.645 62.383 63.200 -0.287 0.000 0.838 97 S HN 0.701 nan 8.310 nan 0.000 0.462 98 K N 1.802 122.125 120.400 -0.128 0.000 2.057 98 K HA -0.060 4.260 4.320 -0.000 0.000 0.207 98 K C 2.295 178.832 176.600 -0.106 0.000 1.049 98 K CA 1.454 57.674 56.287 -0.112 0.000 0.931 98 K CB -1.028 31.423 32.500 -0.082 0.000 0.714 98 K HN 0.457 nan 8.250 nan 0.000 0.440 99 G N 1.715 110.446 108.800 -0.116 0.000 2.421 99 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 99 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 99 G C 1.595 176.441 174.900 -0.089 0.000 1.171 99 G CA 0.762 45.791 45.100 -0.118 0.000 0.775 99 G HN 0.225 nan 8.290 nan 0.000 0.543 100 L N 0.652 121.833 121.223 -0.071 0.000 2.017 100 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 100 L C 3.442 180.274 176.870 -0.062 0.000 1.073 100 L CA 1.124 55.939 54.840 -0.041 0.000 0.745 100 L CB -0.480 41.595 42.059 0.026 0.000 0.894 100 L HN 0.307 nan 8.230 nan 0.000 0.432 101 A N 0.159 122.920 122.820 -0.097 0.000 1.902 101 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 101 A C 2.057 179.599 177.584 -0.070 0.000 1.181 101 A CA 1.954 53.933 52.037 -0.098 0.000 0.623 101 A CB -0.593 18.329 19.000 -0.131 0.000 0.818 101 A HN 0.427 nan 8.150 nan 0.000 0.443 102 N N 0.104 118.762 118.700 -0.069 0.000 2.120 102 N HA -0.089 4.651 4.740 -0.000 0.000 0.188 102 N C 1.625 177.108 175.510 -0.045 0.000 1.024 102 N CA 1.292 54.310 53.050 -0.054 0.000 0.852 102 N CB -0.505 37.949 38.487 -0.057 0.000 1.003 102 N HN 0.511 nan 8.380 nan 0.000 0.424 103 L N -0.036 121.157 121.223 -0.049 0.000 2.056 103 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 103 L C 2.448 179.297 176.870 -0.035 0.000 1.078 103 L CA 0.862 55.677 54.840 -0.041 0.000 0.749 103 L CB -0.447 41.585 42.059 -0.044 0.000 0.901 103 L HN 0.147 nan 8.230 nan 0.000 0.433 104 S N 0.010 115.686 115.700 -0.040 0.000 2.370 104 S HA -0.146 4.324 4.470 -0.000 0.000 0.226 104 S C 1.952 176.541 174.600 -0.019 0.000 1.033 104 S CA 1.217 59.392 58.200 -0.041 0.000 1.011 104 S CB -0.140 63.027 63.200 -0.055 0.000 0.852 104 S HN 0.308 nan 8.310 nan 0.000 0.457 105 L N 0.796 122.009 121.223 -0.017 0.000 2.109 105 L HA 0.012 4.352 4.340 -0.000 0.000 0.207 105 L C 2.752 179.623 176.870 0.001 0.000 1.086 105 L CA 1.550 56.390 54.840 -0.001 0.000 0.760 105 L CB -0.577 41.475 42.059 -0.011 0.000 0.910 105 L HN 0.455 nan 8.230 nan 0.000 0.437 106 E N 0.902 121.096 120.200 -0.010 0.000 2.072 106 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 106 E C 2.074 178.673 176.600 -0.002 0.000 0.985 106 E CA 0.938 57.333 56.400 -0.009 0.000 0.801 106 E CB 0.105 29.796 29.700 -0.017 0.000 0.750 106 E HN 0.481 nan 8.360 nan 0.000 0.452 107 L N 0.131 121.353 121.223 -0.002 0.000 2.592 107 L HA 0.222 4.562 4.340 -0.000 0.000 0.227 107 L C 0.335 177.220 176.870 0.026 0.000 1.127 107 L CA -0.065 54.777 54.840 0.003 0.000 0.884 107 L CB -0.046 42.008 42.059 -0.009 0.000 1.065 107 L HN 0.065 nan 8.230 nan 0.000 0.457 108 R N 1.088 121.615 120.500 0.043 0.000 3.251 108 R HA -0.197 4.143 4.340 -0.000 0.000 0.249 108 R C -0.061 176.335 176.300 0.161 0.000 0.949 108 R CA 0.685 56.854 56.100 0.114 0.000 0.645 108 R CB -1.499 28.863 30.300 0.103 0.000 1.065 108 R HN 0.310 nan 8.270 nan 0.000 0.452 109 K N 0.322 120.735 120.400 0.022 0.000 2.523 109 K HA 0.415 4.735 4.320 -0.000 0.000 0.257 109 K C -2.851 173.599 176.600 -0.250 0.000 0.932 109 K CA -2.311 53.904 56.287 -0.120 0.000 0.812 109 K CB 2.242 34.704 32.500 -0.063 0.000 1.326 109 K HN -0.281 nan 8.250 nan 0.000 0.433 110 P HA 0.194 nan 4.420 nan 0.000 0.271 110 P C -0.967 176.235 177.300 -0.162 0.000 1.220 110 P CA 0.027 62.919 63.100 -0.345 0.000 0.768 110 P CB 0.408 31.849 31.700 -0.433 0.000 0.848 111 I N 2.507 123.016 120.570 -0.102 0.000 2.468 111 I HA 0.242 4.412 4.170 -0.000 0.000 0.284 111 I C 0.477 176.591 176.117 -0.004 0.000 1.038 111 I CA -0.617 60.660 61.300 -0.039 0.000 1.083 111 I CB 1.994 39.978 38.000 -0.027 0.000 1.223 111 I HN 0.276 nan 8.210 nan 0.000 0.443 112 T N 1.906 116.471 114.554 0.018 0.000 2.928 112 T HA 0.485 4.835 4.350 -0.000 0.000 0.284 112 T C -0.617 174.165 174.700 0.138 0.000 1.008 112 T CA -0.478 61.656 62.100 0.057 0.000 1.057 112 T CB 1.920 70.797 68.868 0.015 0.000 1.018 112 T HN 0.233 nan 8.240 nan 0.000 0.493 113 F N 2.017 121.947 119.950 -0.032 0.000 2.313 113 F HA 0.618 5.145 4.527 -0.000 0.000 0.369 113 F C 0.694 176.487 175.800 -0.011 0.000 1.109 113 F CA -1.394 56.592 58.000 -0.024 0.000 1.132 113 F CB 0.494 39.480 39.000 -0.023 0.000 1.291 113 F HN 0.860 nan 8.300 nan 0.000 0.496 114 G N 5.075 113.715 108.800 -0.267 0.000 4.222 114 G HA2 0.400 4.360 3.960 -0.000 0.000 0.301 114 G HA3 0.400 4.360 3.960 -0.000 0.000 0.301 114 G C -1.023 173.659 174.900 -0.364 0.000 1.171 114 G CA -0.173 44.779 45.100 -0.246 0.000 0.937 114 G HN 0.355 nan 8.290 nan 0.000 0.557 115 V N 1.664 121.125 119.914 -0.756 0.000 2.364 115 V HA 0.364 4.484 4.120 -0.000 0.000 0.272 115 V C 0.270 176.104 176.094 -0.434 0.000 1.036 115 V CA -0.817 61.127 62.300 -0.594 0.000 0.880 115 V CB 1.307 32.691 31.823 -0.731 0.000 0.991 115 V HN 0.229 nan 8.190 nan 0.000 0.460 116 I N 4.713 125.173 120.570 -0.183 0.000 2.529 116 I HA 0.261 4.431 4.170 -0.000 0.000 0.284 116 I C 0.697 176.816 176.117 0.002 0.000 1.082 116 I CA 0.502 61.764 61.300 -0.063 0.000 1.406 116 I CB 1.512 39.507 38.000 -0.008 0.000 1.405 116 I HN 0.794 nan 8.210 nan 0.000 0.548 117 T N 3.568 118.172 114.554 0.083 0.000 3.241 117 T HA 0.756 5.106 4.350 -0.000 0.000 0.387 117 T C -0.402 174.499 174.700 0.335 0.000 1.451 117 T CA -0.765 61.463 62.100 0.213 0.000 1.363 117 T CB 0.709 69.666 68.868 0.149 0.000 1.074 117 T HN 0.578 nan 8.240 nan 0.000 0.598 118 A N 1.710 124.708 122.820 0.296 0.000 2.312 118 A HA 0.654 4.974 4.320 -0.000 0.000 0.328 118 A C 0.816 178.365 177.584 -0.058 0.000 1.158 118 A CA -0.721 51.386 52.037 0.116 0.000 0.821 118 A CB 0.784 19.818 19.000 0.057 0.000 1.170 118 A HN 0.585 nan 8.150 nan 0.000 0.490 119 D N 0.189 120.515 120.400 -0.125 0.000 2.194 119 D HA 0.016 4.655 4.640 -0.000 0.000 0.204 119 D C 0.937 177.132 176.300 -0.174 0.000 0.964 119 D CA 2.122 55.976 54.000 -0.243 0.000 0.846 119 D CB 0.180 40.885 40.800 -0.159 0.000 0.962 119 D HN 0.743 nan 8.370 nan 0.000 0.490 120 T N -2.453 112.044 114.554 -0.096 0.000 2.901 120 T HA 0.309 4.659 4.350 -0.000 0.000 0.293 120 T C 0.843 175.521 174.700 -0.037 0.000 1.084 120 T CA -0.846 61.214 62.100 -0.066 0.000 1.008 120 T CB 1.964 70.797 68.868 -0.059 0.000 1.170 120 T HN -0.176 nan 8.240 nan 0.000 0.509 121 L N 0.866 122.075 121.223 -0.024 0.000 2.046 121 L HA 0.066 4.406 4.340 -0.000 0.000 0.208 121 L C 2.518 179.374 176.870 -0.024 0.000 1.077 121 L CA 2.234 57.068 54.840 -0.010 0.000 0.747 121 L CB -0.993 41.062 42.059 -0.006 0.000 0.896 121 L HN 0.990 nan 8.230 nan 0.000 0.432 122 E N -0.986 119.193 120.200 -0.036 0.000 2.077 122 E HA -0.291 4.059 4.350 -0.000 0.000 0.193 122 E C 2.145 178.703 176.600 -0.070 0.000 0.989 122 E CA 1.499 57.870 56.400 -0.048 0.000 0.800 122 E CB -0.155 29.515 29.700 -0.050 0.000 0.746 122 E HN 0.688 nan 8.360 nan 0.000 0.452 123 Q N -0.209 119.547 119.800 -0.073 0.000 2.135 123 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 123 Q C 2.136 178.098 176.000 -0.064 0.000 0.981 123 Q CA 1.505 57.252 55.803 -0.094 0.000 0.856 123 Q CB -0.146 28.552 28.738 -0.067 0.000 0.902 123 Q HN 0.371 nan 8.270 nan 0.000 0.425 124 A N 0.535 123.339 122.820 -0.028 0.000 1.930 124 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 124 A C 1.990 179.565 177.584 -0.015 0.000 1.175 124 A CA 0.996 53.030 52.037 -0.004 0.000 0.627 124 A CB -0.479 18.534 19.000 0.022 0.000 0.815 124 A HN 0.303 nan 8.150 nan 0.000 0.443 125 I N -0.352 120.202 120.570 -0.026 0.000 2.252 125 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 125 I C 2.395 178.494 176.117 -0.030 0.000 1.102 125 I CA 1.398 62.683 61.300 -0.026 0.000 1.385 125 I CB -0.439 37.544 38.000 -0.029 0.000 1.064 125 I HN 0.403 nan 8.210 nan 0.000 0.414 126 E N 0.754 120.918 120.200 -0.060 0.000 2.118 126 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 126 E C 1.970 178.567 176.600 -0.004 0.000 0.992 126 E CA 1.147 57.502 56.400 -0.075 0.000 0.804 126 E CB -0.070 29.476 29.700 -0.258 0.000 0.741 126 E HN 0.465 nan 8.360 nan 0.000 0.458 127 R N -0.455 120.042 120.500 -0.005 0.000 2.334 127 R HA 0.209 4.549 4.340 -0.000 0.000 0.216 127 R C 0.415 176.733 176.300 0.029 0.000 0.905 127 R CA 0.211 56.334 56.100 0.039 0.000 1.064 127 R CB 0.834 31.155 30.300 0.035 0.000 1.046 127 R HN -0.070 nan 8.270 nan 0.000 0.508 128 A N 0.498 123.327 122.820 0.015 0.000 3.154 128 A HA 0.497 4.817 4.320 -0.000 0.000 0.310 128 A C 0.760 178.350 177.584 0.010 0.000 1.093 128 A CA -0.013 52.032 52.037 0.014 0.000 1.006 128 A CB -0.016 18.987 19.000 0.006 0.000 1.084 128 A HN 0.299 nan 8.150 nan 0.000 0.549 129 G N -0.277 108.529 108.800 0.010 0.000 2.134 129 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.209 129 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.209 129 G C 0.564 175.458 174.900 -0.011 0.000 0.993 129 G CA 0.946 46.043 45.100 -0.005 0.000 0.669 129 G HN 1.590 nan 8.290 nan 0.000 0.519 130 T N -2.418 112.137 114.554 0.002 0.000 2.061 130 T HA 0.521 4.871 4.350 -0.000 0.000 0.190 130 T C 1.834 176.552 174.700 0.030 0.000 0.781 130 T CA 0.760 62.863 62.100 0.005 0.000 1.192 130 T CB 0.116 68.984 68.868 0.000 0.000 2.891 130 T HN 0.401 nan 8.240 nan 0.000 0.450 131 K N 0.326 120.765 120.400 0.064 0.000 2.288 131 K HA -0.000 4.320 4.320 -0.000 0.000 0.201 131 K C 1.050 177.776 176.600 0.211 0.000 1.048 131 K CA 1.188 57.547 56.287 0.119 0.000 0.956 131 K CB -0.364 32.219 32.500 0.139 0.000 0.746 131 K HN 0.484 nan 8.250 nan 0.000 0.461 132 H N 0.381 119.439 119.070 -0.020 0.000 2.487 132 H HA 0.295 4.851 4.556 -0.000 0.000 0.290 132 H C 0.632 175.948 175.328 -0.020 0.000 1.081 132 H CA 0.283 56.322 56.048 -0.015 0.000 1.116 132 H CB 0.578 30.339 29.762 -0.003 0.000 1.560 132 H HN 0.536 nan 8.280 nan 0.000 0.548 133 G N 0.855 109.687 108.800 0.053 0.000 2.584 133 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.229 133 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.229 133 G C -0.505 174.405 174.900 0.017 0.000 1.320 133 G CA -0.324 44.772 45.100 -0.006 0.000 0.891 133 G HN 0.478 nan 8.290 nan 0.000 0.573 134 N N 0.247 118.961 118.700 0.023 0.000 2.540 134 N HA 0.265 5.005 4.740 -0.000 0.000 0.275 134 N C 0.900 176.478 175.510 0.112 0.000 1.053 134 N CA -0.404 52.684 53.050 0.063 0.000 0.876 134 N CB 1.569 40.095 38.487 0.065 0.000 1.284 134 N HN 0.679 nan 8.380 nan 0.000 0.518 135 K N 1.995 122.438 120.400 0.072 0.000 2.209 135 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 135 K C 1.502 178.133 176.600 0.051 0.000 1.048 135 K CA 1.384 57.704 56.287 0.055 0.000 0.940 135 K CB -0.016 32.486 32.500 0.005 0.000 0.729 135 K HN 0.670 nan 8.250 nan 0.000 0.451 136 G N 0.092 108.927 108.800 0.058 0.000 2.418 136 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 136 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 136 G C 1.241 176.181 174.900 0.066 0.000 1.158 136 G CA 0.497 45.621 45.100 0.040 0.000 0.771 136 G HN 0.446 nan 8.290 nan 0.000 0.545 137 W N 1.154 122.430 121.300 -0.040 0.000 2.355 137 W HA -0.065 4.595 4.660 0.000 0.000 0.309 137 W C 2.634 179.123 176.519 -0.050 0.000 1.206 137 W CA 1.709 59.030 57.345 -0.039 0.000 1.284 137 W CB 0.064 29.517 29.460 -0.012 0.000 1.145 137 W HN 0.363 nan 8.180 nan 0.000 0.502 138 E N -0.177 120.180 120.200 0.262 0.000 2.051 138 E HA -0.235 4.115 4.350 -0.000 0.000 0.192 138 E C 2.142 178.750 176.600 0.013 0.000 0.991 138 E CA 1.678 58.174 56.400 0.161 0.000 0.799 138 E CB -0.414 29.372 29.700 0.143 0.000 0.748 138 E HN 0.208 nan 8.360 nan 0.000 0.449 139 A N 0.935 123.749 122.820 -0.011 0.000 1.968 139 A HA 0.049 4.369 4.320 -0.000 0.000 0.217 139 A C 2.336 179.842 177.584 -0.130 0.000 1.169 139 A CA 1.417 53.427 52.037 -0.046 0.000 0.638 139 A CB -0.557 18.420 19.000 -0.037 0.000 0.812 139 A HN 0.421 nan 8.150 nan 0.000 0.446 140 A N -0.307 122.385 122.820 -0.213 0.000 1.873 140 A HA -0.030 4.290 4.320 -0.000 0.000 0.215 140 A C 2.093 179.408 177.584 -0.447 0.000 1.186 140 A CA 1.646 53.456 52.037 -0.379 0.000 0.616 140 A CB -0.657 18.063 19.000 -0.467 0.000 0.823 140 A HN 0.586 nan 8.150 nan 0.000 0.442 141 L N -0.031 120.911 121.223 -0.467 0.000 2.079 141 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 141 L C 2.677 179.390 176.870 -0.261 0.000 1.081 141 L CA 2.441 56.994 54.840 -0.478 0.000 0.752 141 L CB -0.570 41.233 42.059 -0.428 0.000 0.896 141 L HN 0.394 nan 8.230 nan 0.000 0.433 142 S N -1.075 114.531 115.700 -0.157 0.000 2.382 142 S HA -0.146 4.324 4.470 -0.000 0.000 0.228 142 S C 2.143 176.701 174.600 -0.071 0.000 1.027 142 S CA 1.104 59.257 58.200 -0.079 0.000 0.991 142 S CB -0.362 62.818 63.200 -0.033 0.000 0.823 142 S HN 0.598 nan 8.310 nan 0.000 0.469 143 A N 1.154 123.921 122.820 -0.089 0.000 1.930 143 A HA 0.064 4.384 4.320 -0.000 0.000 0.217 143 A C 2.089 179.747 177.584 0.124 0.000 1.175 143 A CA 1.329 53.369 52.037 0.006 0.000 0.627 143 A CB -0.696 18.316 19.000 0.020 0.000 0.815 143 A HN 0.622 nan 8.150 nan 0.000 0.443 144 I N -0.636 119.931 120.570 -0.006 0.000 2.179 144 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 144 I C 2.565 178.711 176.117 0.048 0.000 1.088 144 I CA 1.858 63.205 61.300 0.079 0.000 1.357 144 I CB -0.273 37.629 38.000 -0.164 0.000 1.051 144 I HN 0.531 nan 8.210 nan 0.000 0.409 145 E N 0.744 120.932 120.200 -0.019 0.000 2.051 145 E HA -0.248 4.102 4.350 -0.000 0.000 0.192 145 E C 2.364 178.991 176.600 0.046 0.000 0.991 145 E CA 1.368 57.774 56.400 0.010 0.000 0.799 145 E CB 0.084 29.781 29.700 -0.005 0.000 0.748 145 E HN 0.260 nan 8.360 nan 0.000 0.449 146 M N 0.361 119.972 119.600 0.019 0.000 2.132 146 M HA -0.085 4.395 4.480 -0.000 0.000 0.263 146 M C 2.437 178.738 176.300 0.001 0.000 1.065 146 M CA 1.426 56.721 55.300 -0.008 0.000 1.122 146 M CB -1.098 31.422 32.600 -0.133 0.000 1.365 146 M HN 0.246 nan 8.290 nan 0.000 0.411 147 A N 0.689 123.511 122.820 0.004 0.000 1.902 147 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 147 A C 2.013 179.645 177.584 0.081 0.000 1.181 147 A CA 2.137 54.178 52.037 0.007 0.000 0.623 147 A CB -1.170 17.804 19.000 -0.043 0.000 0.818 147 A HN 0.610 nan 8.150 nan 0.000 0.443 148 N N -0.555 118.196 118.700 0.085 0.000 2.120 148 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 148 N C 1.678 177.268 175.510 0.134 0.000 1.024 148 N CA 1.278 54.384 53.050 0.092 0.000 0.852 148 N CB -0.243 38.290 38.487 0.077 0.000 1.003 148 N HN 0.422 nan 8.380 nan 0.000 0.424 149 L N 0.188 121.515 121.223 0.174 0.000 2.042 149 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 149 L C 1.412 178.429 176.870 0.244 0.000 1.076 149 L CA 1.673 56.644 54.840 0.218 0.000 0.749 149 L CB -0.693 41.522 42.059 0.259 0.000 0.893 149 L HN 0.082 nan 8.230 nan 0.000 0.432 150 F N 0.365 120.321 119.950 0.010 0.000 2.546 150 F HA -0.083 4.444 4.527 -0.000 0.000 0.298 150 F C 2.231 178.031 175.800 0.000 0.000 1.120 150 F CA 0.829 58.823 58.000 -0.010 0.000 1.456 150 F CB -0.616 38.370 39.000 -0.023 0.000 1.088 150 F HN 0.164 nan 8.300 nan 0.000 0.572 151 K N -0.474 120.011 120.400 0.143 0.000 2.211 151 K HA -0.097 4.223 4.320 -0.000 0.000 0.203 151 K C 1.925 178.560 176.600 0.058 0.000 1.050 151 K CA 1.653 57.988 56.287 0.079 0.000 0.945 151 K CB -0.227 32.312 32.500 0.065 0.000 0.732 151 K HN 0.307 nan 8.250 nan 0.000 0.451 152 S N -0.084 115.665 115.700 0.082 0.000 2.514 152 S HA 0.034 4.504 4.470 -0.000 0.000 0.223 152 S C 1.689 176.336 174.600 0.079 0.000 1.046 152 S CA -0.289 57.987 58.200 0.127 0.000 0.914 152 S CB 0.012 63.344 63.200 0.220 0.000 0.807 152 S HN 0.079 nan 8.310 nan 0.000 0.497 153 L N 1.648 122.798 121.223 -0.122 0.000 2.202 153 L HA 0.459 4.799 4.340 -0.000 0.000 0.205 153 L C 0.988 177.569 176.870 -0.482 0.000 1.083 153 L CA 0.954 55.518 54.840 -0.460 0.000 0.790 153 L CB -0.523 41.157 42.059 -0.630 0.000 0.942 153 L HN 0.178 nan 8.230 nan 0.000 0.452 154 R N 0.000 120.217 120.500 -0.471 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 55.864 56.100 -0.393 0.000 0.921 154 R CB 0.000 30.164 30.300 -0.226 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535