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_C 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 -0.016 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 Q N 4.383 124.179 119.800 -0.007 0.000 2.286 2 Q HA 0.588 4.928 4.340 -0.000 0.000 0.257 2 Q C -1.033 174.950 176.000 -0.027 0.000 0.941 2 Q CA 0.113 55.889 55.803 -0.045 0.000 0.912 2 Q CB 1.434 30.166 28.738 -0.010 0.000 1.192 2 Q HN 0.547 nan 8.270 nan 0.000 0.410 3 I N 3.044 123.545 120.570 -0.114 0.000 2.436 3 I HA 0.313 4.483 4.170 -0.000 0.000 0.289 3 I C -1.176 174.857 176.117 -0.141 0.000 1.010 3 I CA -0.878 60.394 61.300 -0.046 0.000 1.098 3 I CB 1.040 39.023 38.000 -0.029 0.000 1.266 3 I HN 0.544 nan 8.210 nan 0.000 0.434 4 Y N 4.728 125.029 120.300 0.001 0.000 2.364 4 Y HA 0.490 5.040 4.550 -0.000 0.000 0.340 4 Y C 0.112 176.022 175.900 0.017 0.000 0.975 4 Y CA -0.612 57.489 58.100 0.003 0.000 1.089 4 Y CB 1.776 40.230 38.460 -0.009 0.000 1.192 4 Y HN 0.548 nan 8.280 nan 0.000 0.454 5 E N 0.829 121.131 120.200 0.170 0.000 2.430 5 E HA 0.728 5.078 4.350 -0.000 0.000 0.279 5 E C -1.219 175.449 176.600 0.113 0.000 1.003 5 E CA -1.446 55.029 56.400 0.125 0.000 0.801 5 E CB 1.908 31.656 29.700 0.081 0.000 1.313 5 E HN 0.715 nan 8.360 nan 0.000 0.459 6 G N 1.299 110.158 108.800 0.099 0.000 2.356 6 G HA2 0.429 4.389 3.960 -0.000 0.000 0.322 6 G HA3 0.429 4.389 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 -0.791 44.361 45.100 0.087 0.000 0.885 6 G HN 0.579 nan 8.290 nan 0.000 0.467 7 K N 0.813 121.247 120.400 0.057 0.000 2.179 7 K HA 0.442 4.762 4.320 -0.000 0.000 0.238 7 K C -0.001 176.624 176.600 0.043 0.000 1.033 7 K CA -0.824 55.493 56.287 0.051 0.000 0.926 7 K CB 1.226 33.757 32.500 0.052 0.000 1.151 7 K HN 0.309 nan 8.250 nan 0.000 0.492 8 L N 0.811 122.065 121.223 0.051 0.000 2.910 8 L HA 0.110 4.450 4.340 -0.000 0.000 0.252 8 L C 0.075 177.010 176.870 0.108 0.000 1.195 8 L CA -0.478 54.379 54.840 0.027 0.000 1.003 8 L CB 0.441 42.519 42.059 0.032 0.000 1.328 8 L HN 0.754 nan 8.230 nan 0.000 0.540 9 T N -2.208 112.411 114.554 0.108 0.000 2.817 9 T HA 0.510 4.860 4.350 -0.000 0.000 0.293 9 T C 0.773 175.537 174.700 0.107 0.000 0.964 9 T CA -0.315 61.858 62.100 0.122 0.000 1.085 9 T CB 2.466 71.385 68.868 0.086 0.000 0.921 9 T HN 0.143 nan 8.240 nan 0.000 0.502 10 A N 1.835 124.734 122.820 0.131 0.000 2.423 10 A HA 0.294 4.614 4.320 -0.000 0.000 0.246 10 A C 0.703 178.365 177.584 0.130 0.000 1.278 10 A CA -0.493 51.638 52.037 0.158 0.000 0.903 10 A CB -0.476 18.641 19.000 0.195 0.000 0.997 10 A HN 0.925 nan 8.150 nan 0.000 0.510 11 E N 0.059 120.312 120.200 0.088 0.000 2.558 11 E HA 0.251 4.600 4.350 -0.000 0.000 0.255 11 E C 1.348 177.971 176.600 0.039 0.000 0.968 11 E CA 0.912 57.348 56.400 0.060 0.000 0.939 11 E CB -0.022 29.706 29.700 0.046 0.000 0.921 11 E HN 0.744 nan 8.360 nan 0.000 0.477 12 G N 3.775 112.592 108.800 0.027 0.000 2.184 12 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.264 12 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.264 12 G C 0.233 175.104 174.900 -0.048 0.000 0.975 12 G CA 0.353 45.450 45.100 -0.004 0.000 0.642 12 G HN 0.478 nan 8.290 nan 0.000 0.536 13 L N -0.021 121.169 121.223 -0.055 0.000 2.395 13 L HA 0.644 4.984 4.340 -0.000 0.000 0.269 13 L C 0.893 177.539 176.870 -0.374 0.000 1.133 13 L CA -0.618 54.069 54.840 -0.254 0.000 0.812 13 L CB 0.965 42.849 42.059 -0.292 0.000 1.125 13 L HN 0.133 nan 8.230 nan 0.000 0.452 14 R N 2.304 122.453 120.500 -0.584 0.000 2.480 14 R HA 0.595 4.935 4.340 -0.000 0.000 0.306 14 R C -1.516 174.407 176.300 -0.629 0.000 0.958 14 R CA -0.404 55.451 56.100 -0.409 0.000 0.861 14 R CB 1.616 31.796 30.300 -0.200 0.000 1.171 14 R HN 0.268 nan 8.270 nan 0.000 0.445 15 F N 0.154 120.085 119.950 -0.032 0.000 2.532 15 F HA 0.576 5.103 4.527 -0.000 0.000 0.321 15 F C 0.943 176.723 175.800 -0.033 0.000 1.089 15 F CA -0.969 57.007 58.000 -0.041 0.000 0.926 15 F CB 2.203 41.172 39.000 -0.052 0.000 1.168 15 F HN 0.537 nan 8.300 nan 0.000 0.459 16 G N 2.646 111.533 108.800 0.145 0.000 2.343 16 G HA2 0.685 4.645 3.960 -0.000 0.000 0.319 16 G HA3 0.685 4.645 3.960 -0.000 0.000 0.319 16 G C -1.099 173.846 174.900 0.076 0.000 1.126 16 G CA -0.515 44.633 45.100 0.079 0.000 0.889 16 G HN 0.578 nan 8.290 nan 0.000 0.457 17 I N 1.879 122.478 120.570 0.048 0.000 2.436 17 I HA 0.291 4.461 4.170 -0.000 0.000 0.289 17 I C -0.587 175.540 176.117 0.018 0.000 1.010 17 I CA -0.963 60.352 61.300 0.024 0.000 1.098 17 I CB 2.439 40.446 38.000 0.012 0.000 1.266 17 I HN 0.055 nan 8.210 nan 0.000 0.434 18 V N 5.607 125.527 119.914 0.011 0.000 2.357 18 V HA 0.703 4.823 4.120 -0.000 0.000 0.284 18 V C 0.041 176.141 176.094 0.010 0.000 1.018 18 V CA -0.436 61.871 62.300 0.011 0.000 0.841 18 V CB 1.422 33.249 31.823 0.007 0.000 0.991 18 V HN 0.814 nan 8.190 nan 0.000 0.437 19 A N 3.908 126.740 122.820 0.020 0.000 2.343 19 A HA 0.820 5.140 4.320 -0.000 0.000 0.308 19 A C 0.125 177.737 177.584 0.046 0.000 1.092 19 A CA -0.498 51.556 52.037 0.027 0.000 0.751 19 A CB 1.434 20.451 19.000 0.029 0.000 1.203 19 A HN 0.891 nan 8.150 nan 0.000 0.452 20 S N 1.954 117.690 115.700 0.060 0.000 2.632 20 S HA 0.464 4.934 4.470 -0.000 0.000 0.267 20 S C 0.683 175.354 174.600 0.120 0.000 1.276 20 S CA -0.665 57.592 58.200 0.094 0.000 0.998 20 S CB 1.129 64.396 63.200 0.111 0.000 0.953 20 S HN 0.705 nan 8.310 nan 0.000 0.547 21 R N -0.981 119.603 120.500 0.140 0.000 2.237 21 R HA 0.262 4.602 4.340 -0.000 0.000 0.195 21 R C -0.105 176.305 176.300 0.183 0.000 0.956 21 R CA -0.190 55.990 56.100 0.134 0.000 1.029 21 R CB -0.063 30.274 30.300 0.063 0.000 0.972 21 R HN 0.601 nan 8.270 nan 0.000 0.493 22 F N 3.174 123.183 119.950 0.098 0.000 2.607 22 F HA -0.080 4.447 4.527 -0.000 0.000 0.374 22 F C 0.539 176.400 175.800 0.101 0.000 1.104 22 F CA 0.557 58.619 58.000 0.103 0.000 1.296 22 F CB 0.393 39.450 39.000 0.096 0.000 1.085 22 F HN 0.167 nan 8.300 nan 0.000 0.584 23 N N 3.152 121.912 118.700 0.099 0.000 2.735 23 N HA -0.294 4.446 4.740 -0.000 0.000 0.248 23 N C 1.179 176.710 175.510 0.035 0.000 1.083 23 N CA 1.138 54.250 53.050 0.104 0.000 0.703 23 N CB -1.438 37.195 38.487 0.244 0.000 1.005 23 N HN 0.857 nan 8.380 nan 0.000 0.550 24 H N -1.094 117.978 119.070 0.003 0.000 2.456 24 H HA 0.024 4.580 4.556 -0.000 0.000 0.296 24 H C 1.729 177.062 175.328 0.008 0.000 1.079 24 H CA 1.485 57.539 56.048 0.011 0.000 1.322 24 H CB -0.224 29.534 29.762 -0.007 0.000 1.388 24 H HN 0.344 nan 8.280 nan 0.000 0.538 25 A N 1.497 123.834 122.820 -0.804 0.000 2.024 25 A HA -0.033 4.287 4.320 -0.000 0.000 0.220 25 A C 2.682 180.159 177.584 -0.178 0.000 1.164 25 A CA 1.338 53.081 52.037 -0.490 0.000 0.643 25 A CB -0.581 18.174 19.000 -0.409 0.000 0.806 25 A HN 0.439 nan 8.150 nan 0.000 0.451 26 L N -1.673 119.482 121.223 -0.113 0.000 2.286 26 L HA 0.002 4.342 4.340 -0.000 0.000 0.203 26 L C 2.378 179.247 176.870 -0.002 0.000 1.068 26 L CA 0.319 55.137 54.840 -0.037 0.000 0.811 26 L CB -0.470 41.582 42.059 -0.012 0.000 0.989 26 L HN 0.151 nan 8.230 nan 0.000 0.467 27 V N 0.392 120.318 119.914 0.021 0.000 2.324 27 V HA -0.320 3.800 4.120 -0.000 0.000 0.250 27 V C 2.086 178.206 176.094 0.044 0.000 1.060 27 V CA 2.017 64.343 62.300 0.044 0.000 1.042 27 V CB -0.548 31.323 31.823 0.080 0.000 0.650 27 V HN 0.437 nan 8.190 nan 0.000 0.450 28 D N -0.207 120.224 120.400 0.053 0.000 2.149 28 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 28 D C 2.374 178.698 176.300 0.040 0.000 0.990 28 D CA 0.976 55.012 54.000 0.060 0.000 0.839 28 D CB -0.270 40.581 40.800 0.084 0.000 0.948 28 D HN 0.375 nan 8.370 nan 0.000 0.460 29 R N 0.302 120.818 120.500 0.025 0.000 2.090 29 R HA 0.030 4.370 4.340 -0.000 0.000 0.228 29 R C 2.579 178.903 176.300 0.040 0.000 1.110 29 R CA 0.254 56.371 56.100 0.027 0.000 0.973 29 R CB -0.819 29.489 30.300 0.013 0.000 0.869 29 R HN 0.318 nan 8.270 nan 0.000 0.440 30 L N 0.435 121.678 121.223 0.034 0.000 2.083 30 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 30 L C 2.495 179.388 176.870 0.037 0.000 1.083 30 L CA 0.928 55.791 54.840 0.038 0.000 0.752 30 L CB -0.653 41.416 42.059 0.017 0.000 0.899 30 L HN -0.087 nan 8.230 nan 0.000 0.433 31 V N 0.053 119.986 119.914 0.032 0.000 2.358 31 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 31 V C 2.380 178.494 176.094 0.033 0.000 1.047 31 V CA 1.713 64.028 62.300 0.025 0.000 1.035 31 V CB -0.418 31.422 31.823 0.029 0.000 0.658 31 V HN 0.442 nan 8.190 nan 0.000 0.452 32 E N 0.211 120.439 120.200 0.046 0.000 2.077 32 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 32 E C 2.306 178.962 176.600 0.092 0.000 0.989 32 E CA 1.310 57.745 56.400 0.058 0.000 0.800 32 E CB -0.498 29.235 29.700 0.054 0.000 0.746 32 E HN 0.647 nan 8.360 nan 0.000 0.452 33 G N 0.885 109.758 108.800 0.123 0.000 2.402 33 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 33 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 33 G C 1.669 176.671 174.900 0.170 0.000 1.162 33 G CA 0.769 46.020 45.100 0.251 0.000 0.777 33 G HN 0.349 nan 8.290 nan 0.000 0.539 34 A N 0.777 123.617 122.820 0.033 0.000 1.877 34 A HA 0.045 4.365 4.320 -0.000 0.000 0.216 34 A C 2.405 179.899 177.584 -0.150 0.000 1.186 34 A CA 1.303 53.275 52.037 -0.109 0.000 0.620 34 A CB -0.368 18.575 19.000 -0.096 0.000 0.822 34 A HN 0.370 nan 8.150 nan 0.000 0.443 35 I N -0.372 120.161 120.570 -0.062 0.000 2.179 35 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 35 I C 2.321 178.415 176.117 -0.038 0.000 1.088 35 I CA 1.887 63.156 61.300 -0.053 0.000 1.357 35 I CB -0.414 37.583 38.000 -0.006 0.000 1.051 35 I HN 0.421 nan 8.210 nan 0.000 0.409 36 D N 0.232 120.648 120.400 0.026 0.000 2.123 36 D HA -0.250 4.390 4.640 -0.000 0.000 0.196 36 D C 2.317 178.648 176.300 0.051 0.000 0.992 36 D CA 1.359 55.411 54.000 0.087 0.000 0.833 36 D CB -0.162 40.754 40.800 0.194 0.000 0.954 36 D HN 0.398 nan 8.370 nan 0.000 0.455 37 C N -0.346 118.867 119.300 -0.144 0.000 2.413 37 C HA -0.086 4.374 4.460 -0.000 0.000 0.276 37 C C 2.742 177.606 174.990 -0.209 0.000 1.236 37 C CA 0.602 59.331 59.018 -0.482 0.000 1.735 37 C CB -1.403 25.567 27.740 -1.282 0.000 2.031 37 C HN 0.439 nan 8.230 nan 0.000 0.474 38 I N 0.345 120.749 120.570 -0.278 0.000 2.142 38 I HA -0.170 4.000 4.170 -0.000 0.000 0.240 38 I C 2.534 178.626 176.117 -0.041 0.000 1.078 38 I CA 1.724 62.882 61.300 -0.237 0.000 1.343 38 I CB -0.527 37.280 38.000 -0.320 0.000 1.046 38 I HN 0.197 nan 8.210 nan 0.000 0.405 39 V N 0.694 120.598 119.914 -0.017 0.000 2.295 39 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 39 V C 2.392 178.504 176.094 0.030 0.000 1.049 39 V CA 1.829 64.143 62.300 0.022 0.000 1.024 39 V CB -0.698 31.139 31.823 0.023 0.000 0.648 39 V HN 0.362 nan 8.190 nan 0.000 0.447 40 R N -1.068 119.449 120.500 0.029 0.000 2.307 40 R HA -0.017 4.323 4.340 -0.000 0.000 0.199 40 R C 1.620 177.858 176.300 -0.102 0.000 1.000 40 R CA 0.527 56.620 56.100 -0.012 0.000 1.023 40 R CB -0.181 30.126 30.300 0.012 0.000 0.908 40 R HN 0.622 nan 8.270 nan 0.000 0.473 41 H N -1.067 117.983 119.070 -0.032 0.000 2.533 41 H HA 0.149 4.705 4.556 -0.000 0.000 0.271 41 H C 1.173 176.501 175.328 -0.000 0.000 1.000 41 H CA 0.751 56.781 56.048 -0.030 0.000 1.149 41 H CB 0.817 30.526 29.762 -0.088 0.000 1.375 41 H HN 0.423 nan 8.280 nan 0.000 0.582 42 G N -0.537 108.312 108.800 0.082 0.000 2.179 42 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.220 42 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.220 42 G C 0.817 175.767 174.900 0.082 0.000 0.990 42 G CA -0.139 45.003 45.100 0.070 0.000 0.646 42 G HN 0.706 nan 8.290 nan 0.000 0.517 43 G N -0.101 108.762 108.800 0.105 0.000 2.527 43 G HA2 0.534 4.494 3.960 -0.000 0.000 0.248 43 G HA3 0.534 4.494 3.960 -0.000 0.000 0.248 43 G C 0.156 175.112 174.900 0.093 0.000 1.231 43 G CA -0.465 44.716 45.100 0.135 0.000 0.838 43 G HN 0.485 nan 8.290 nan 0.000 0.570 44 R N 0.482 121.036 120.500 0.090 0.000 2.428 44 R HA 0.183 4.523 4.340 -0.000 0.000 0.294 44 R C 1.055 177.396 176.300 0.068 0.000 1.000 44 R CA -0.388 55.749 56.100 0.062 0.000 0.960 44 R CB 1.589 31.916 30.300 0.046 0.000 1.076 44 R HN 0.814 nan 8.270 nan 0.000 0.475 45 E N 1.469 121.699 120.200 0.049 0.000 2.204 45 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 45 E C 0.534 177.161 176.600 0.045 0.000 0.990 45 E CA 1.512 57.939 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 0.591 nan 8.360 nan 0.000 0.477 46 E N 0.546 120.770 120.200 0.038 0.000 2.338 46 E HA -0.095 4.255 4.350 -0.000 0.000 0.197 46 E C 0.657 177.277 176.600 0.034 0.000 1.007 46 E CA 1.115 57.533 56.400 0.031 0.000 0.849 46 E CB -0.005 29.709 29.700 0.023 0.000 0.774 46 E HN 0.319 nan 8.360 nan 0.000 0.506 47 D N -0.261 120.168 120.400 0.049 0.000 2.342 47 D HA 0.121 4.761 4.640 -0.000 0.000 0.221 47 D C -0.118 176.229 176.300 0.078 0.000 1.101 47 D CA 0.141 54.168 54.000 0.045 0.000 0.837 47 D CB 0.315 41.138 40.800 0.039 0.000 0.938 47 D HN 0.185 nan 8.370 nan 0.000 0.508 48 I N 0.439 121.061 120.570 0.087 0.000 2.359 48 I HA 0.158 4.328 4.170 -0.000 0.000 0.294 48 I C 0.127 176.281 176.117 0.061 0.000 0.987 48 I CA -0.190 61.171 61.300 0.103 0.000 1.225 48 I CB 1.918 39.970 38.000 0.087 0.000 1.366 48 I HN -0.358 nan 8.210 nan 0.000 0.466 49 T N 7.112 121.701 114.554 0.058 0.000 2.770 49 T HA 0.449 4.799 4.350 -0.000 0.000 0.283 49 T C -0.645 174.076 174.700 0.036 0.000 0.988 49 T CA -0.353 61.769 62.100 0.036 0.000 0.957 49 T CB 1.132 70.015 68.868 0.025 0.000 0.930 49 T HN 0.215 nan 8.240 nan 0.000 0.443 50 L N 5.644 126.884 121.223 0.028 0.000 2.296 50 L HA 0.727 5.067 4.340 -0.000 0.000 0.286 50 L C -1.038 175.844 176.870 0.020 0.000 1.023 50 L CA -0.443 54.411 54.840 0.024 0.000 0.812 50 L CB 1.143 43.215 42.059 0.022 0.000 1.223 50 L HN 0.403 nan 8.230 nan 0.000 0.421 51 V N 5.987 125.913 119.914 0.020 0.000 2.448 51 V HA 0.572 4.692 4.120 -0.000 0.000 0.295 51 V C 0.040 176.147 176.094 0.021 0.000 1.025 51 V CA -0.661 61.650 62.300 0.018 0.000 0.859 51 V CB 1.642 33.474 31.823 0.015 0.000 0.988 51 V HN 0.714 nan 8.190 nan 0.000 0.431 52 R N 2.965 123.478 120.500 0.023 0.000 2.474 52 R HA 0.824 5.164 4.340 -0.000 0.000 0.295 52 R C -0.717 175.604 176.300 0.035 0.000 0.980 52 R CA -0.539 55.578 56.100 0.029 0.000 0.934 52 R CB 2.047 32.362 30.300 0.025 0.000 1.101 52 R HN 0.666 nan 8.270 nan 0.000 0.469 53 V N -0.107 119.836 119.914 0.048 0.000 3.130 53 V HA 0.473 4.593 4.120 -0.000 0.000 0.310 53 V C -2.495 173.651 176.094 0.086 0.000 1.158 53 V CA -2.208 60.129 62.300 0.062 0.000 1.029 53 V CB 2.303 34.162 31.823 0.060 0.000 1.057 53 V HN 0.472 nan 8.190 nan 0.000 0.436 54 P HA 0.158 nan 4.420 nan 0.000 0.213 54 P C 0.628 178.045 177.300 0.195 0.000 1.170 54 P CA 2.083 65.266 63.100 0.137 0.000 0.898 54 P CB 0.010 31.794 31.700 0.140 0.000 0.787 55 G N -2.785 106.135 108.800 0.199 0.000 2.766 55 G HA2 0.334 4.294 3.960 -0.000 0.000 0.288 55 G HA3 0.334 4.294 3.960 -0.000 0.000 0.288 55 G C 0.590 175.585 174.900 0.158 0.000 1.408 55 G CA -0.135 45.092 45.100 0.211 0.000 0.852 55 G HN -0.178 nan 8.290 nan 0.000 0.487 56 S N -0.614 115.155 115.700 0.115 0.000 2.400 56 S HA -0.136 4.334 4.470 -0.000 0.000 0.232 56 S C 1.605 176.260 174.600 0.090 0.000 1.025 56 S CA 1.400 59.641 58.200 0.069 0.000 0.993 56 S CB -0.303 62.907 63.200 0.017 0.000 0.808 56 S HN 0.590 nan 8.310 nan 0.000 0.478 57 W N 2.287 123.571 121.300 -0.027 0.000 2.321 57 W HA -0.189 4.471 4.660 -0.000 0.000 0.306 57 W C 1.093 177.612 176.519 -0.000 0.000 1.217 57 W CA 1.625 58.957 57.345 -0.022 0.000 1.257 57 W CB -0.187 29.262 29.460 -0.018 0.000 1.145 57 W HN 0.313 nan 8.180 nan 0.000 0.509 58 E N 0.183 120.449 120.200 0.110 0.000 2.478 58 E HA -0.011 4.339 4.350 -0.000 0.000 0.194 58 E C 1.918 178.497 176.600 -0.034 0.000 1.045 58 E CA 0.405 56.821 56.400 0.027 0.000 0.868 58 E CB -0.439 29.339 29.700 0.131 0.000 0.885 58 E HN 0.309 nan 8.360 nan 0.000 0.505 59 I N 1.276 121.825 120.570 -0.035 0.000 2.163 59 I HA -0.215 3.955 4.170 -0.000 0.000 0.243 59 I C -0.788 175.291 176.117 -0.063 0.000 1.085 59 I CA 1.182 62.464 61.300 -0.031 0.000 1.347 59 I CB -1.140 36.851 38.000 -0.015 0.000 1.044 59 I HN 0.129 nan 8.210 nan 0.000 0.408 60 P HA -0.176 nan 4.420 nan 0.000 0.214 60 P C 2.018 179.258 177.300 -0.100 0.000 1.163 60 P CA 1.201 64.231 63.100 -0.118 0.000 0.883 60 P CB -0.015 31.570 31.700 -0.191 0.000 0.788 61 V N -0.264 119.580 119.914 -0.118 0.000 2.392 61 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 61 V C 2.149 178.219 176.094 -0.041 0.000 1.059 61 V CA 2.452 64.707 62.300 -0.075 0.000 1.051 61 V CB -1.366 30.417 31.823 -0.067 0.000 0.658 61 V HN 0.059 nan 8.190 nan 0.000 0.455 62 A N -0.472 122.330 122.820 -0.031 0.000 1.897 62 A HA 0.040 4.360 4.320 -0.000 0.000 0.215 62 A C 2.409 179.984 177.584 -0.015 0.000 1.181 62 A CA 1.770 53.799 52.037 -0.014 0.000 0.620 62 A CB -0.909 18.090 19.000 -0.002 0.000 0.821 62 A HN 0.759 nan 8.150 nan 0.000 0.443 63 A N -0.332 122.475 122.820 -0.021 0.000 1.972 63 A HA 0.104 4.424 4.320 -0.000 0.000 0.219 63 A C 2.350 179.921 177.584 -0.022 0.000 1.169 63 A CA 1.876 53.903 52.037 -0.018 0.000 0.635 63 A CB -1.308 17.682 19.000 -0.018 0.000 0.810 63 A HN 0.714 nan 8.150 nan 0.000 0.446 64 G N -0.514 108.268 108.800 -0.030 0.000 2.422 64 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 64 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 64 G C 1.389 176.276 174.900 -0.021 0.000 1.146 64 G CA 1.011 46.093 45.100 -0.030 0.000 0.769 64 G HN 0.473 nan 8.290 nan 0.000 0.547 65 E N 0.316 120.506 120.200 -0.017 0.000 2.107 65 E HA 0.042 4.392 4.350 -0.000 0.000 0.191 65 E C 2.676 179.270 176.600 -0.011 0.000 0.982 65 E CA 0.242 56.635 56.400 -0.012 0.000 0.809 65 E CB -0.342 29.353 29.700 -0.008 0.000 0.756 65 E HN 0.408 nan 8.360 nan 0.000 0.459 66 L N 0.353 121.570 121.223 -0.010 0.000 2.056 66 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 66 L C 2.381 179.243 176.870 -0.015 0.000 1.078 66 L CA 1.057 55.892 54.840 -0.008 0.000 0.749 66 L CB -0.414 41.644 42.059 -0.002 0.000 0.901 66 L HN 0.061 nan 8.230 nan 0.000 0.433 67 A N -0.216 122.593 122.820 -0.018 0.000 2.015 67 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 67 A C 2.247 179.818 177.584 -0.022 0.000 1.163 67 A CA 1.158 53.181 52.037 -0.024 0.000 0.646 67 A CB -0.416 18.568 19.000 -0.027 0.000 0.806 67 A HN 0.335 nan 8.150 nan 0.000 0.448 68 R N -0.297 120.193 120.500 -0.017 0.000 2.276 68 R HA 0.045 4.385 4.340 -0.000 0.000 0.203 68 R C 0.011 176.303 176.300 -0.014 0.000 1.017 68 R CA 0.283 56.374 56.100 -0.014 0.000 1.010 68 R CB -0.043 30.249 30.300 -0.012 0.000 0.900 68 R HN 0.349 nan 8.270 nan 0.000 0.469 69 K N 1.235 121.626 120.400 -0.016 0.000 2.379 69 K HA -0.066 4.254 4.320 -0.000 0.000 0.284 69 K C 0.873 177.460 176.600 -0.022 0.000 1.044 69 K CA 0.064 56.340 56.287 -0.017 0.000 0.974 69 K CB 0.920 33.410 32.500 -0.018 0.000 0.962 69 K HN 0.095 nan 8.250 nan 0.000 0.474 70 E N 2.547 122.736 120.200 -0.019 0.000 2.204 70 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 70 E C 0.306 176.888 176.600 -0.029 0.000 0.990 70 E CA 1.422 57.810 56.400 -0.020 0.000 0.821 70 E CB 0.250 29.941 29.700 -0.014 0.000 0.750 70 E HN 0.623 nan 8.360 nan 0.000 0.477 71 D N 0.227 120.607 120.400 -0.033 0.000 2.395 71 D HA 0.053 4.693 4.640 -0.000 0.000 0.226 71 D C 0.097 176.357 176.300 -0.066 0.000 1.146 71 D CA -0.118 53.855 54.000 -0.046 0.000 0.830 71 D CB -0.013 40.766 40.800 -0.035 0.000 0.958 71 D HN 0.066 nan 8.370 nan 0.000 0.501 72 I N 1.268 121.797 120.570 -0.069 0.000 2.389 72 I HA 0.139 4.309 4.170 -0.000 0.000 0.288 72 I C 0.341 176.385 176.117 -0.123 0.000 0.999 72 I CA -0.477 60.766 61.300 -0.095 0.000 1.129 72 I CB 2.107 40.073 38.000 -0.057 0.000 1.288 72 I HN -0.190 nan 8.210 nan 0.000 0.444 73 D N 4.702 124.974 120.400 -0.214 0.000 2.271 73 D HA 0.211 4.851 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 0.725 54.597 54.000 -0.214 0.000 0.867 73 D CB 1.089 41.699 40.800 -0.318 0.000 0.960 73 D HN 0.614 nan 8.370 nan 0.000 0.509 74 A N -0.110 122.616 122.820 -0.157 0.000 2.605 74 A HA 0.513 4.833 4.320 -0.000 0.000 0.294 74 A C -1.413 176.198 177.584 0.045 0.000 1.062 74 A CA -0.606 51.401 52.037 -0.051 0.000 0.682 74 A CB 1.369 20.380 19.000 0.019 0.000 1.278 74 A HN -0.115 nan 8.150 nan 0.000 0.410 75 V N 1.520 121.448 119.914 0.024 0.000 2.555 75 V HA 0.556 4.676 4.120 -0.000 0.000 0.302 75 V C -0.550 175.565 176.094 0.036 0.000 1.038 75 V CA -0.298 62.025 62.300 0.039 0.000 0.887 75 V CB 1.612 33.440 31.823 0.008 0.000 0.991 75 V HN 0.669 nan 8.190 nan 0.000 0.434 76 I N 3.663 124.253 120.570 0.034 0.000 2.355 76 I HA 0.632 4.802 4.170 -0.000 0.000 0.288 76 I C 0.394 176.509 176.117 -0.003 0.000 0.999 76 I CA -0.399 60.903 61.300 0.002 0.000 1.163 76 I CB 1.664 39.642 38.000 -0.036 0.000 1.316 76 I HN 0.682 nan 8.210 nan 0.000 0.454 77 A N 8.323 131.143 122.820 0.000 0.000 2.276 77 A HA 0.773 5.093 4.320 -0.000 0.000 0.300 77 A C -0.370 177.173 177.584 -0.069 0.000 1.235 77 A CA -0.280 51.750 52.037 -0.013 0.000 0.867 77 A CB 0.187 19.204 19.000 0.028 0.000 1.137 77 A HN 0.683 nan 8.150 nan 0.000 0.527 78 I N 2.506 123.042 120.570 -0.056 0.000 2.466 78 I HA 0.674 4.844 4.170 -0.000 0.000 0.289 78 I C 0.478 176.568 176.117 -0.046 0.000 1.026 78 I CA -0.311 60.949 61.300 -0.066 0.000 1.078 78 I CB 2.214 40.196 38.000 -0.031 0.000 1.249 78 I HN 0.784 nan 8.210 nan 0.000 0.429 79 G N 4.431 113.188 108.800 -0.070 0.000 2.576 79 G HA2 0.610 4.570 3.960 -0.000 0.000 0.290 79 G HA3 0.610 4.570 3.960 -0.000 0.000 0.290 79 G C -1.983 172.903 174.900 -0.023 0.000 1.442 79 G CA -0.414 44.672 45.100 -0.023 0.000 0.792 79 G HN 0.261 nan 8.290 nan 0.000 0.491 80 V N 0.814 120.752 119.914 0.041 0.000 2.447 80 V HA 0.478 4.598 4.120 -0.000 0.000 0.292 80 V C -0.440 175.714 176.094 0.100 0.000 1.021 80 V CA -0.437 61.900 62.300 0.062 0.000 0.850 80 V CB 1.253 33.127 31.823 0.084 0.000 1.005 80 V HN 0.604 nan 8.190 nan 0.000 0.426 81 L N 6.225 127.501 121.223 0.088 0.000 2.296 81 L HA 0.647 4.987 4.340 -0.000 0.000 0.286 81 L C -0.650 176.430 176.870 0.350 0.000 1.023 81 L CA -0.220 54.708 54.840 0.146 0.000 0.812 81 L CB 1.638 43.681 42.059 -0.026 0.000 1.223 81 L HN 0.493 nan 8.230 nan 0.000 0.421 82 I N 3.574 124.340 120.570 0.326 0.000 2.466 82 I HA 0.385 4.555 4.170 -0.000 0.000 0.289 82 I C 0.021 176.202 176.117 0.106 0.000 1.026 82 I CA -0.709 60.711 61.300 0.200 0.000 1.078 82 I CB 1.916 39.990 38.000 0.124 0.000 1.249 82 I HN 0.583 nan 8.210 nan 0.000 0.429 83 R N 3.861 124.139 120.500 -0.370 0.000 2.570 83 R HA 0.313 4.653 4.340 -0.000 0.000 0.277 83 R C 0.314 176.513 176.300 -0.169 0.000 1.039 83 R CA 0.354 56.107 56.100 -0.578 0.000 1.065 83 R CB 0.704 30.407 30.300 -0.995 0.000 0.964 83 R HN 0.899 nan 8.270 nan 0.000 0.428 84 G N 1.421 110.195 108.800 -0.044 0.000 3.019 84 G HA2 0.377 4.337 3.960 -0.000 0.000 0.152 84 G HA3 0.377 4.337 3.960 -0.000 0.000 0.152 84 G C 0.197 175.089 174.900 -0.014 0.000 1.320 84 G CA 0.242 45.343 45.100 0.001 0.000 1.013 84 G HN 0.667 nan 8.290 nan 0.000 0.593 85 A N -1.146 121.681 122.820 0.011 0.000 2.081 85 A HA 0.384 4.704 4.320 -0.000 0.000 0.214 85 A C 1.544 179.143 177.584 0.024 0.000 1.158 85 A CA 1.776 53.817 52.037 0.007 0.000 0.724 85 A CB -0.632 18.373 19.000 0.008 0.000 0.826 85 A HN 0.969 nan 8.150 nan 0.000 0.463 86 T N -4.279 110.307 114.554 0.054 0.000 2.937 86 T HA 0.517 4.867 4.350 -0.000 0.000 0.283 86 T C -2.206 172.575 174.700 0.136 0.000 1.012 86 T CA -1.566 60.588 62.100 0.090 0.000 0.997 86 T CB 1.272 70.199 68.868 0.098 0.000 1.136 86 T HN -0.052 nan 8.240 nan 0.000 0.551 87 P HA 0.051 nan 4.420 nan 0.000 0.239 87 P C 1.001 178.453 177.300 0.252 0.000 1.184 87 P CA 0.682 63.884 63.100 0.169 0.000 0.760 87 P CB -0.289 31.538 31.700 0.212 0.000 0.884 88 H N -0.506 118.685 119.070 0.201 0.000 2.353 88 H HA -0.199 4.357 4.556 -0.000 0.000 0.298 88 H C 1.708 177.142 175.328 0.177 0.000 1.103 88 H CA 1.817 57.989 56.048 0.206 0.000 1.293 88 H CB -0.897 28.926 29.762 0.102 0.000 1.372 88 H HN 0.077 nan 8.280 nan 0.000 0.501 89 F N 1.227 121.221 119.950 0.073 0.000 2.091 89 F HA -0.302 4.225 4.527 -0.000 0.000 0.299 89 F C 2.032 177.790 175.800 -0.070 0.000 1.103 89 F CA 2.089 60.083 58.000 -0.011 0.000 1.228 89 F CB -0.264 38.734 39.000 -0.003 0.000 0.984 89 F HN 0.207 nan 8.300 nan 0.000 0.477 90 D N -0.299 120.133 120.400 0.053 0.000 2.104 90 D HA -0.248 4.392 4.640 -0.000 0.000 0.194 90 D C 2.158 178.258 176.300 -0.335 0.000 0.994 90 D CA 2.150 56.023 54.000 -0.210 0.000 0.830 90 D CB -0.907 39.677 40.800 -0.360 0.000 0.959 90 D HN 0.451 nan 8.370 nan 0.000 0.452 91 Y N 0.839 121.104 120.300 -0.059 0.000 2.242 91 Y HA -0.035 4.515 4.550 -0.000 0.000 0.291 91 Y C 2.572 178.446 175.900 -0.043 0.000 1.137 91 Y CA 0.330 58.394 58.100 -0.059 0.000 1.181 91 Y CB -0.284 38.128 38.460 -0.080 0.000 0.989 91 Y HN -0.064 nan 8.280 nan 0.000 0.527 92 I N -0.363 120.194 120.570 -0.022 0.000 2.286 92 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 92 I C 2.612 178.698 176.117 -0.051 0.000 1.104 92 I CA 1.013 62.343 61.300 0.051 0.000 1.397 92 I CB -0.584 37.388 38.000 -0.048 0.000 1.072 92 I HN 0.186 nan 8.210 nan 0.000 0.417 93 A N 0.360 123.027 122.820 -0.255 0.000 1.902 93 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 93 A C 2.494 180.008 177.584 -0.117 0.000 1.181 93 A CA 2.232 54.106 52.037 -0.271 0.000 0.623 93 A CB -0.719 17.940 19.000 -0.568 0.000 0.818 93 A HN 0.393 nan 8.150 nan 0.000 0.443 94 S N -0.205 115.435 115.700 -0.100 0.000 2.368 94 S HA -0.117 4.353 4.470 -0.000 0.000 0.225 94 S C 1.867 176.447 174.600 -0.033 0.000 1.030 94 S CA 1.362 59.531 58.200 -0.052 0.000 0.999 94 S CB -0.248 62.938 63.200 -0.023 0.000 0.844 94 S HN 0.576 nan 8.310 nan 0.000 0.459 95 E N 0.720 120.920 120.200 -0.001 0.000 2.158 95 E HA 0.021 4.371 4.350 -0.000 0.000 0.191 95 E C 2.225 178.742 176.600 -0.138 0.000 0.982 95 E CA 0.409 56.770 56.400 -0.064 0.000 0.823 95 E CB -0.755 28.910 29.700 -0.058 0.000 0.766 95 E HN 0.349 nan 8.360 nan 0.000 0.468 96 V N 1.517 121.378 119.914 -0.087 0.000 2.358 96 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 96 V C 2.317 178.410 176.094 -0.001 0.000 1.047 96 V CA 2.467 64.730 62.300 -0.062 0.000 1.035 96 V CB -0.439 31.385 31.823 0.003 0.000 0.658 96 V HN 0.354 nan 8.190 nan 0.000 0.452 97 S N -0.132 115.569 115.700 0.001 0.000 2.368 97 S HA -0.260 4.210 4.470 -0.000 0.000 0.224 97 S C 2.131 176.628 174.600 -0.172 0.000 1.029 97 S CA 1.711 59.824 58.200 -0.144 0.000 0.988 97 S CB -0.652 62.380 63.200 -0.281 0.000 0.838 97 S HN 0.707 nan 8.310 nan 0.000 0.462 98 K N 1.785 122.109 120.400 -0.126 0.000 2.057 98 K HA -0.058 4.262 4.320 -0.000 0.000 0.207 98 K C 2.298 178.835 176.600 -0.105 0.000 1.049 98 K CA 1.448 57.668 56.287 -0.111 0.000 0.931 98 K CB -1.034 31.417 32.500 -0.082 0.000 0.714 98 K HN 0.457 nan 8.250 nan 0.000 0.440 99 G N 1.765 110.496 108.800 -0.115 0.000 2.421 99 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 99 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 99 G C 1.604 176.451 174.900 -0.088 0.000 1.171 99 G CA 0.795 45.825 45.100 -0.117 0.000 0.775 99 G HN 0.226 nan 8.290 nan 0.000 0.543 100 L N 0.702 121.883 121.223 -0.070 0.000 2.017 100 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 100 L C 3.446 180.279 176.870 -0.062 0.000 1.073 100 L CA 1.189 56.005 54.840 -0.041 0.000 0.745 100 L CB -0.509 41.567 42.059 0.028 0.000 0.894 100 L HN 0.309 nan 8.230 nan 0.000 0.432 101 A N 0.109 122.870 122.820 -0.097 0.000 1.902 101 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 101 A C 2.061 179.603 177.584 -0.070 0.000 1.181 101 A CA 1.958 53.936 52.037 -0.098 0.000 0.623 101 A CB -0.584 18.337 19.000 -0.132 0.000 0.818 101 A HN 0.430 nan 8.150 nan 0.000 0.443 102 N N 0.091 118.750 118.700 -0.069 0.000 2.120 102 N HA -0.079 4.661 4.740 -0.000 0.000 0.188 102 N C 1.630 177.112 175.510 -0.045 0.000 1.024 102 N CA 1.257 54.275 53.050 -0.054 0.000 0.852 102 N CB -0.499 37.955 38.487 -0.056 0.000 1.003 102 N HN 0.508 nan 8.380 nan 0.000 0.424 103 L N -0.004 121.189 121.223 -0.049 0.000 2.046 103 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 103 L C 2.454 179.303 176.870 -0.034 0.000 1.077 103 L CA 0.902 55.718 54.840 -0.041 0.000 0.747 103 L CB -0.459 41.573 42.059 -0.044 0.000 0.896 103 L HN 0.153 nan 8.230 nan 0.000 0.432 104 S N 0.020 115.697 115.700 -0.040 0.000 2.370 104 S HA -0.149 4.321 4.470 -0.000 0.000 0.226 104 S C 1.959 176.548 174.600 -0.018 0.000 1.033 104 S CA 1.227 59.403 58.200 -0.040 0.000 1.011 104 S CB -0.149 63.019 63.200 -0.054 0.000 0.852 104 S HN 0.309 nan 8.310 nan 0.000 0.457 105 L N 0.826 122.039 121.223 -0.017 0.000 2.109 105 L HA 0.007 4.347 4.340 -0.000 0.000 0.207 105 L C 2.767 179.637 176.870 0.001 0.000 1.086 105 L CA 1.592 56.431 54.840 -0.001 0.000 0.760 105 L CB -0.578 41.474 42.059 -0.011 0.000 0.910 105 L HN 0.461 nan 8.230 nan 0.000 0.437 106 E N 0.881 121.076 120.200 -0.010 0.000 2.106 106 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 106 E C 2.072 178.671 176.600 -0.002 0.000 0.984 106 E CA 0.923 57.318 56.400 -0.009 0.000 0.806 106 E CB 0.109 29.799 29.700 -0.016 0.000 0.750 106 E HN 0.485 nan 8.360 nan 0.000 0.458 107 L N 0.104 121.326 121.223 -0.002 0.000 2.592 107 L HA 0.226 4.566 4.340 -0.000 0.000 0.227 107 L C 0.334 177.220 176.870 0.026 0.000 1.127 107 L CA -0.071 54.771 54.840 0.003 0.000 0.884 107 L CB -0.035 42.019 42.059 -0.009 0.000 1.065 107 L HN 0.057 nan 8.230 nan 0.000 0.457 108 R N 1.084 121.610 120.500 0.043 0.000 3.251 108 R HA -0.195 4.145 4.340 -0.000 0.000 0.249 108 R C -0.075 176.321 176.300 0.160 0.000 0.949 108 R CA 0.672 56.840 56.100 0.113 0.000 0.645 108 R CB -1.506 28.855 30.300 0.102 0.000 1.065 108 R HN 0.310 nan 8.270 nan 0.000 0.452 109 K N 0.329 120.743 120.400 0.024 0.000 2.523 109 K HA 0.414 4.734 4.320 -0.000 0.000 0.257 109 K C -2.850 173.603 176.600 -0.245 0.000 0.932 109 K CA -2.310 53.907 56.287 -0.116 0.000 0.812 109 K CB 2.224 34.687 32.500 -0.061 0.000 1.326 109 K HN -0.280 nan 8.250 nan 0.000 0.433 110 P HA 0.183 nan 4.420 nan 0.000 0.271 110 P C -0.965 176.240 177.300 -0.160 0.000 1.220 110 P CA 0.050 62.945 63.100 -0.342 0.000 0.768 110 P CB 0.392 31.831 31.700 -0.436 0.000 0.848 111 I N 2.519 123.029 120.570 -0.101 0.000 2.468 111 I HA 0.252 4.422 4.170 -0.000 0.000 0.285 111 I C 0.491 176.605 176.117 -0.004 0.000 1.039 111 I CA -0.618 60.659 61.300 -0.038 0.000 1.074 111 I CB 2.030 40.014 38.000 -0.026 0.000 1.228 111 I HN 0.276 nan 8.210 nan 0.000 0.436 112 T N 1.887 116.453 114.554 0.020 0.000 2.934 112 T HA 0.495 4.845 4.350 -0.000 0.000 0.283 112 T C -0.632 174.153 174.700 0.141 0.000 1.005 112 T CA -0.497 61.638 62.100 0.058 0.000 1.041 112 T CB 1.952 70.830 68.868 0.016 0.000 1.042 112 T HN 0.234 nan 8.240 nan 0.000 0.505 113 F N 1.943 121.874 119.950 -0.032 0.000 2.313 113 F HA 0.618 5.145 4.527 -0.000 0.000 0.369 113 F C 0.697 176.491 175.800 -0.010 0.000 1.109 113 F CA -1.345 56.641 58.000 -0.023 0.000 1.132 113 F CB 0.513 39.499 39.000 -0.022 0.000 1.291 113 F HN 0.861 nan 8.300 nan 0.000 0.496 114 G N 5.083 113.729 108.800 -0.257 0.000 4.222 114 G HA2 0.402 4.362 3.960 -0.000 0.000 0.301 114 G HA3 0.402 4.362 3.960 -0.000 0.000 0.301 114 G C -1.037 173.648 174.900 -0.359 0.000 1.171 114 G CA -0.171 44.786 45.100 -0.238 0.000 0.937 114 G HN 0.357 nan 8.290 nan 0.000 0.557 115 V N 1.651 121.114 119.914 -0.751 0.000 2.350 115 V HA 0.369 4.489 4.120 -0.000 0.000 0.276 115 V C 0.258 176.092 176.094 -0.434 0.000 1.028 115 V CA -0.826 61.117 62.300 -0.594 0.000 0.860 115 V CB 1.339 32.718 31.823 -0.741 0.000 0.990 115 V HN 0.229 nan 8.190 nan 0.000 0.453 116 I N 4.680 125.140 120.570 -0.183 0.000 2.529 116 I HA 0.263 4.433 4.170 -0.000 0.000 0.284 116 I C 0.692 176.811 176.117 0.004 0.000 1.082 116 I CA 0.507 61.769 61.300 -0.062 0.000 1.406 116 I CB 1.514 39.509 38.000 -0.007 0.000 1.405 116 I HN 0.794 nan 8.210 nan 0.000 0.548 117 T N 3.566 118.171 114.554 0.086 0.000 3.241 117 T HA 0.756 5.106 4.350 -0.000 0.000 0.387 117 T C -0.403 174.502 174.700 0.341 0.000 1.451 117 T CA -0.766 61.467 62.100 0.221 0.000 1.363 117 T CB 0.714 69.675 68.868 0.156 0.000 1.074 117 T HN 0.579 nan 8.240 nan 0.000 0.598 118 A N 1.706 124.706 122.820 0.299 0.000 2.312 118 A HA 0.654 4.974 4.320 -0.000 0.000 0.328 118 A C 0.806 178.350 177.584 -0.067 0.000 1.158 118 A CA -0.721 51.384 52.037 0.114 0.000 0.821 118 A CB 0.784 19.818 19.000 0.056 0.000 1.170 118 A HN 0.588 nan 8.150 nan 0.000 0.490 119 D N 0.179 120.501 120.400 -0.130 0.000 2.194 119 D HA 0.019 4.659 4.640 -0.000 0.000 0.204 119 D C 0.940 177.134 176.300 -0.178 0.000 0.964 119 D CA 2.098 55.949 54.000 -0.248 0.000 0.846 119 D CB 0.196 40.898 40.800 -0.163 0.000 0.962 119 D HN 0.743 nan 8.370 nan 0.000 0.490 120 T N -2.459 112.036 114.554 -0.099 0.000 2.901 120 T HA 0.308 4.658 4.350 -0.000 0.000 0.293 120 T C 0.846 175.523 174.700 -0.038 0.000 1.084 120 T CA -0.844 61.216 62.100 -0.068 0.000 1.008 120 T CB 1.949 70.781 68.868 -0.060 0.000 1.170 120 T HN -0.177 nan 8.240 nan 0.000 0.509 121 L N 0.842 122.050 121.223 -0.025 0.000 2.046 121 L HA 0.075 4.415 4.340 -0.000 0.000 0.208 121 L C 2.520 179.376 176.870 -0.024 0.000 1.077 121 L CA 2.224 57.058 54.840 -0.011 0.000 0.747 121 L CB -1.013 41.042 42.059 -0.007 0.000 0.896 121 L HN 0.989 nan 8.230 nan 0.000 0.432 122 E N -0.955 119.223 120.200 -0.036 0.000 2.058 122 E HA -0.295 4.055 4.350 -0.000 0.000 0.194 122 E C 2.151 178.709 176.600 -0.070 0.000 0.997 122 E CA 1.561 57.931 56.400 -0.049 0.000 0.801 122 E CB -0.158 29.511 29.700 -0.051 0.000 0.746 122 E HN 0.687 nan 8.360 nan 0.000 0.450 123 Q N -0.238 119.517 119.800 -0.074 0.000 2.135 123 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 123 Q C 2.135 178.097 176.000 -0.064 0.000 0.981 123 Q CA 1.485 57.231 55.803 -0.094 0.000 0.856 123 Q CB -0.146 28.551 28.738 -0.068 0.000 0.902 123 Q HN 0.370 nan 8.270 nan 0.000 0.425 124 A N 0.547 123.350 122.820 -0.029 0.000 1.898 124 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 124 A C 1.989 179.564 177.584 -0.015 0.000 1.181 124 A CA 1.017 53.051 52.037 -0.005 0.000 0.620 124 A CB -0.482 18.530 19.000 0.021 0.000 0.819 124 A HN 0.304 nan 8.150 nan 0.000 0.442 125 I N -0.378 120.175 120.570 -0.027 0.000 2.315 125 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 125 I C 2.397 178.496 176.117 -0.030 0.000 1.117 125 I CA 1.371 62.655 61.300 -0.026 0.000 1.404 125 I CB -0.428 37.554 38.000 -0.029 0.000 1.071 125 I HN 0.403 nan 8.210 nan 0.000 0.419 126 E N 0.757 120.920 120.200 -0.060 0.000 2.130 126 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 126 E C 1.975 178.573 176.600 -0.004 0.000 0.998 126 E CA 1.163 57.518 56.400 -0.075 0.000 0.806 126 E CB -0.067 29.476 29.700 -0.261 0.000 0.738 126 E HN 0.462 nan 8.360 nan 0.000 0.459 127 R N -0.473 120.025 120.500 -0.004 0.000 2.334 127 R HA 0.209 4.549 4.340 -0.000 0.000 0.216 127 R C 0.411 176.729 176.300 0.030 0.000 0.905 127 R CA 0.214 56.337 56.100 0.039 0.000 1.064 127 R CB 0.830 31.152 30.300 0.035 0.000 1.046 127 R HN -0.070 nan 8.270 nan 0.000 0.508 128 A N 0.497 123.326 122.820 0.015 0.000 3.154 128 A HA 0.495 4.815 4.320 -0.000 0.000 0.310 128 A C 0.767 178.357 177.584 0.010 0.000 1.093 128 A CA -0.008 52.037 52.037 0.013 0.000 1.006 128 A CB -0.026 18.977 19.000 0.005 0.000 1.084 128 A HN 0.301 nan 8.150 nan 0.000 0.549 129 G N -0.269 108.537 108.800 0.010 0.000 2.134 129 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.209 129 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.209 129 G C 0.585 175.478 174.900 -0.011 0.000 0.993 129 G CA 0.979 46.076 45.100 -0.005 0.000 0.669 129 G HN 1.585 nan 8.290 nan 0.000 0.519 130 T N -2.365 112.190 114.554 0.001 0.000 2.121 130 T HA 0.511 4.861 4.350 -0.000 0.000 0.197 130 T C 1.857 176.575 174.700 0.030 0.000 0.822 130 T CA 0.783 62.886 62.100 0.005 0.000 1.195 130 T CB 0.089 68.957 68.868 -0.000 0.000 3.009 130 T HN 0.405 nan 8.240 nan 0.000 0.449 131 K N 0.349 120.788 120.400 0.065 0.000 2.288 131 K HA -0.006 4.314 4.320 -0.000 0.000 0.201 131 K C 1.075 177.803 176.600 0.213 0.000 1.048 131 K CA 1.203 57.562 56.287 0.121 0.000 0.956 131 K CB -0.366 32.218 32.500 0.141 0.000 0.746 131 K HN 0.484 nan 8.250 nan 0.000 0.461 132 H N 0.370 119.428 119.070 -0.020 0.000 2.487 132 H HA 0.296 4.852 4.556 -0.000 0.000 0.290 132 H C 0.644 175.960 175.328 -0.020 0.000 1.081 132 H CA 0.275 56.314 56.048 -0.015 0.000 1.116 132 H CB 0.585 30.345 29.762 -0.003 0.000 1.560 132 H HN 0.536 nan 8.280 nan 0.000 0.548 133 G N 0.839 109.671 108.800 0.052 0.000 2.568 133 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.222 133 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.222 133 G C -0.503 174.407 174.900 0.016 0.000 1.321 133 G CA -0.328 44.767 45.100 -0.007 0.000 0.893 133 G HN 0.475 nan 8.290 nan 0.000 0.569 134 N N 0.261 118.974 118.700 0.022 0.000 2.540 134 N HA 0.265 5.005 4.740 -0.000 0.000 0.275 134 N C 0.903 176.481 175.510 0.113 0.000 1.053 134 N CA -0.409 52.679 53.050 0.063 0.000 0.876 134 N CB 1.568 40.095 38.487 0.067 0.000 1.284 134 N HN 0.677 nan 8.380 nan 0.000 0.518 135 K N 2.007 122.451 120.400 0.073 0.000 2.209 135 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 135 K C 1.500 178.131 176.600 0.052 0.000 1.048 135 K CA 1.354 57.675 56.287 0.056 0.000 0.940 135 K CB -0.010 32.494 32.500 0.007 0.000 0.729 135 K HN 0.668 nan 8.250 nan 0.000 0.451 136 G N 0.076 108.912 108.800 0.060 0.000 2.418 136 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 136 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 136 G C 1.242 176.181 174.900 0.065 0.000 1.158 136 G CA 0.465 45.589 45.100 0.040 0.000 0.771 136 G HN 0.441 nan 8.290 nan 0.000 0.545 137 W N 1.158 122.434 121.300 -0.040 0.000 2.355 137 W HA -0.066 4.594 4.660 -0.000 0.000 0.309 137 W C 2.633 179.122 176.519 -0.050 0.000 1.206 137 W CA 1.715 59.037 57.345 -0.039 0.000 1.284 137 W CB 0.061 29.514 29.460 -0.012 0.000 1.145 137 W HN 0.363 nan 8.180 nan 0.000 0.502 138 E N -0.175 120.186 120.200 0.267 0.000 2.051 138 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 138 E C 2.144 178.754 176.600 0.018 0.000 0.991 138 E CA 1.687 58.186 56.400 0.165 0.000 0.799 138 E CB -0.420 29.368 29.700 0.145 0.000 0.748 138 E HN 0.206 nan 8.360 nan 0.000 0.449 139 A N 0.948 123.763 122.820 -0.007 0.000 1.968 139 A HA 0.038 4.358 4.320 -0.000 0.000 0.217 139 A C 2.339 179.846 177.584 -0.128 0.000 1.169 139 A CA 1.446 53.457 52.037 -0.044 0.000 0.638 139 A CB -0.572 18.407 19.000 -0.035 0.000 0.812 139 A HN 0.424 nan 8.150 nan 0.000 0.446 140 A N -0.301 122.392 122.820 -0.212 0.000 1.873 140 A HA -0.031 4.289 4.320 -0.000 0.000 0.215 140 A C 2.095 179.414 177.584 -0.443 0.000 1.186 140 A CA 1.650 53.459 52.037 -0.379 0.000 0.616 140 A CB -0.674 18.044 19.000 -0.469 0.000 0.823 140 A HN 0.594 nan 8.150 nan 0.000 0.442 141 L N -0.011 120.933 121.223 -0.465 0.000 2.079 141 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 141 L C 2.676 179.393 176.870 -0.256 0.000 1.081 141 L CA 2.443 56.998 54.840 -0.475 0.000 0.752 141 L CB -0.567 41.234 42.059 -0.430 0.000 0.896 141 L HN 0.397 nan 8.230 nan 0.000 0.433 142 S N -1.062 114.546 115.700 -0.153 0.000 2.368 142 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 142 S C 2.148 176.707 174.600 -0.068 0.000 1.030 142 S CA 1.114 59.268 58.200 -0.077 0.000 0.999 142 S CB -0.371 62.810 63.200 -0.032 0.000 0.844 142 S HN 0.600 nan 8.310 nan 0.000 0.459 143 A N 1.150 123.920 122.820 -0.083 0.000 1.930 143 A HA 0.060 4.380 4.320 -0.000 0.000 0.217 143 A C 2.093 179.760 177.584 0.137 0.000 1.175 143 A CA 1.344 53.389 52.037 0.013 0.000 0.627 143 A CB -0.700 18.314 19.000 0.023 0.000 0.815 143 A HN 0.624 nan 8.150 nan 0.000 0.443 144 I N -0.666 119.909 120.570 0.008 0.000 2.179 144 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 144 I C 2.567 178.715 176.117 0.053 0.000 1.088 144 I CA 1.852 63.207 61.300 0.092 0.000 1.357 144 I CB -0.261 37.647 38.000 -0.153 0.000 1.051 144 I HN 0.529 nan 8.210 nan 0.000 0.409 145 E N 0.718 120.908 120.200 -0.015 0.000 2.051 145 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 145 E C 2.364 178.991 176.600 0.045 0.000 0.991 145 E CA 1.295 57.702 56.400 0.012 0.000 0.799 145 E CB 0.099 29.797 29.700 -0.004 0.000 0.748 145 E HN 0.261 nan 8.360 nan 0.000 0.449 146 M N 0.379 119.990 119.600 0.018 0.000 2.132 146 M HA -0.077 4.403 4.480 -0.000 0.000 0.263 146 M C 2.443 178.739 176.300 -0.006 0.000 1.065 146 M CA 1.408 56.700 55.300 -0.013 0.000 1.122 146 M CB -1.094 31.424 32.600 -0.136 0.000 1.365 146 M HN 0.240 nan 8.290 nan 0.000 0.411 147 A N 0.723 123.543 122.820 -0.001 0.000 1.902 147 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 147 A C 2.015 179.645 177.584 0.077 0.000 1.181 147 A CA 2.178 54.216 52.037 0.002 0.000 0.623 147 A CB -1.194 17.776 19.000 -0.049 0.000 0.818 147 A HN 0.614 nan 8.150 nan 0.000 0.443 148 N N -0.588 118.161 118.700 0.083 0.000 2.084 148 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 148 N C 1.683 177.272 175.510 0.133 0.000 1.030 148 N CA 1.283 54.387 53.050 0.091 0.000 0.849 148 N CB -0.241 38.291 38.487 0.076 0.000 1.012 148 N HN 0.424 nan 8.380 nan 0.000 0.423 149 L N 0.187 121.514 121.223 0.173 0.000 2.042 149 L HA -0.091 4.249 4.340 -0.000 0.000 0.210 149 L C 1.421 178.438 176.870 0.245 0.000 1.076 149 L CA 1.672 56.642 54.840 0.217 0.000 0.749 149 L CB -0.696 41.518 42.059 0.257 0.000 0.893 149 L HN 0.081 nan 8.230 nan 0.000 0.432 150 F N 0.384 120.338 119.950 0.008 0.000 2.546 150 F HA -0.089 4.438 4.527 -0.000 0.000 0.298 150 F C 2.233 178.032 175.800 -0.002 0.000 1.120 150 F CA 0.849 58.841 58.000 -0.012 0.000 1.456 150 F CB -0.619 38.366 39.000 -0.025 0.000 1.088 150 F HN 0.166 nan 8.300 nan 0.000 0.572 151 K N -0.492 119.994 120.400 0.143 0.000 2.211 151 K HA -0.091 4.229 4.320 -0.000 0.000 0.203 151 K C 1.887 178.522 176.600 0.058 0.000 1.050 151 K CA 1.644 57.978 56.287 0.079 0.000 0.945 151 K CB -0.220 32.319 32.500 0.065 0.000 0.732 151 K HN 0.297 nan 8.250 nan 0.000 0.451 152 S N -0.060 115.689 115.700 0.082 0.000 2.524 152 S HA 0.036 4.506 4.470 -0.000 0.000 0.222 152 S C 1.664 176.311 174.600 0.079 0.000 1.040 152 S CA -0.292 57.984 58.200 0.127 0.000 0.915 152 S CB 0.029 63.359 63.200 0.217 0.000 0.831 152 S HN 0.071 nan 8.310 nan 0.000 0.492 153 L N 1.656 122.805 121.223 -0.124 0.000 2.202 153 L HA 0.454 4.794 4.340 -0.000 0.000 0.205 153 L C 0.977 177.557 176.870 -0.484 0.000 1.083 153 L CA 0.974 55.536 54.840 -0.463 0.000 0.790 153 L CB -0.507 41.173 42.059 -0.632 0.000 0.942 153 L HN 0.164 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 55.862 56.100 -0.397 0.000 0.921 154 R CB 0.000 30.160 30.300 -0.234 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535