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 1nqx_1_D 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 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.603 32.600 0.004 0.000 1.302 2 Q N 4.598 124.395 119.800 -0.004 0.000 2.279 2 Q HA 0.592 4.932 4.340 -0.000 0.000 0.256 2 Q C -1.107 174.882 176.000 -0.018 0.000 0.937 2 Q CA 0.026 55.805 55.803 -0.041 0.000 0.933 2 Q CB 1.457 30.197 28.738 0.002 0.000 1.189 2 Q HN 0.580 nan 8.270 nan 0.000 0.417 3 I N 3.004 123.516 120.570 -0.097 0.000 2.436 3 I HA 0.326 4.496 4.170 -0.000 0.000 0.289 3 I C -1.125 174.936 176.117 -0.093 0.000 1.010 3 I CA -0.855 60.431 61.300 -0.023 0.000 1.098 3 I CB 1.137 39.128 38.000 -0.015 0.000 1.266 3 I HN 0.539 nan 8.210 nan 0.000 0.434 4 Y N 4.780 125.080 120.300 0.000 0.000 2.364 4 Y HA 0.501 5.050 4.550 -0.000 0.000 0.340 4 Y C 0.055 175.965 175.900 0.017 0.000 0.975 4 Y CA -0.576 57.525 58.100 0.002 0.000 1.089 4 Y CB 1.849 40.302 38.460 -0.012 0.000 1.192 4 Y HN 0.550 nan 8.280 nan 0.000 0.454 5 E N 0.923 121.225 120.200 0.170 0.000 2.430 5 E HA 0.710 5.060 4.350 -0.000 0.000 0.279 5 E C -1.280 175.387 176.600 0.113 0.000 1.003 5 E CA -1.448 55.027 56.400 0.124 0.000 0.801 5 E CB 1.893 31.642 29.700 0.082 0.000 1.313 5 E HN 0.709 nan 8.360 nan 0.000 0.459 6 G N 1.486 110.345 108.800 0.099 0.000 2.343 6 G HA2 0.395 4.355 3.960 -0.000 0.000 0.319 6 G HA3 0.395 4.355 3.960 -0.000 0.000 0.319 6 G C -0.518 174.420 174.900 0.064 0.000 1.126 6 G CA -0.687 44.466 45.100 0.088 0.000 0.889 6 G HN 0.338 nan 8.290 nan 0.000 0.457 7 K N 1.126 121.562 120.400 0.059 0.000 2.132 7 K HA 0.293 4.613 4.320 -0.000 0.000 0.240 7 K C 0.561 177.189 176.600 0.047 0.000 1.036 7 K CA -0.466 55.853 56.287 0.054 0.000 0.888 7 K CB 1.102 33.635 32.500 0.054 0.000 1.071 7 K HN 0.285 nan 8.250 nan 0.000 0.502 8 L N 1.007 122.265 121.223 0.058 0.000 2.857 8 L HA 0.088 4.428 4.340 -0.000 0.000 0.249 8 L C 0.222 177.160 176.870 0.113 0.000 1.172 8 L CA -0.255 54.606 54.840 0.036 0.000 0.980 8 L CB 0.361 42.450 42.059 0.049 0.000 1.299 8 L HN 0.694 nan 8.230 nan 0.000 0.535 9 T N -2.215 112.404 114.554 0.109 0.000 2.856 9 T HA 0.515 4.865 4.350 -0.000 0.000 0.292 9 T C 0.721 175.486 174.700 0.108 0.000 0.980 9 T CA -0.297 61.877 62.100 0.122 0.000 1.091 9 T CB 2.525 71.445 68.868 0.087 0.000 0.936 9 T HN 0.140 nan 8.240 nan 0.000 0.503 10 A N 1.630 124.529 122.820 0.131 0.000 2.465 10 A HA 0.296 4.616 4.320 -0.000 0.000 0.255 10 A C 0.689 178.347 177.584 0.123 0.000 1.274 10 A CA -0.500 51.631 52.037 0.156 0.000 0.920 10 A CB -0.368 18.756 19.000 0.206 0.000 1.033 10 A HN 0.916 nan 8.150 nan 0.000 0.516 11 E N 0.187 120.438 120.200 0.084 0.000 2.558 11 E HA 0.226 4.576 4.350 -0.000 0.000 0.255 11 E C 1.319 177.939 176.600 0.034 0.000 0.968 11 E CA 0.982 57.416 56.400 0.056 0.000 0.939 11 E CB 0.040 29.765 29.700 0.043 0.000 0.921 11 E HN 0.793 nan 8.360 nan 0.000 0.477 12 G N 3.765 112.578 108.800 0.022 0.000 2.184 12 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.264 12 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.264 12 G C 0.263 175.130 174.900 -0.055 0.000 0.975 12 G CA 0.352 45.446 45.100 -0.009 0.000 0.642 12 G HN 0.479 nan 8.290 nan 0.000 0.536 13 L N -0.018 121.164 121.223 -0.068 0.000 2.375 13 L HA 0.654 4.994 4.340 -0.000 0.000 0.271 13 L C 0.894 177.531 176.870 -0.389 0.000 1.107 13 L CA -0.644 54.037 54.840 -0.266 0.000 0.806 13 L CB 1.028 42.914 42.059 -0.289 0.000 1.146 13 L HN 0.131 nan 8.230 nan 0.000 0.447 14 R N 2.297 122.436 120.500 -0.601 0.000 2.480 14 R HA 0.579 4.919 4.340 -0.000 0.000 0.306 14 R C -1.530 174.383 176.300 -0.644 0.000 0.958 14 R CA -0.403 55.440 56.100 -0.428 0.000 0.861 14 R CB 1.656 31.827 30.300 -0.215 0.000 1.171 14 R HN 0.277 nan 8.270 nan 0.000 0.445 15 F N 0.168 120.098 119.950 -0.033 0.000 2.532 15 F HA 0.597 5.124 4.527 -0.000 0.000 0.321 15 F C 0.936 176.716 175.800 -0.035 0.000 1.089 15 F CA -0.929 57.046 58.000 -0.042 0.000 0.926 15 F CB 2.270 41.239 39.000 -0.053 0.000 1.168 15 F HN 0.527 nan 8.300 nan 0.000 0.459 16 G N 2.477 111.366 108.800 0.149 0.000 2.379 16 G HA2 0.713 4.673 3.960 -0.000 0.000 0.327 16 G HA3 0.713 4.673 3.960 -0.000 0.000 0.327 16 G C -1.218 173.725 174.900 0.072 0.000 1.145 16 G CA -0.560 44.589 45.100 0.080 0.000 0.905 16 G HN 0.575 nan 8.290 nan 0.000 0.466 17 I N 1.704 122.300 120.570 0.044 0.000 2.436 17 I HA 0.297 4.467 4.170 -0.000 0.000 0.289 17 I C -0.604 175.521 176.117 0.012 0.000 1.010 17 I CA -0.961 60.349 61.300 0.018 0.000 1.098 17 I CB 2.458 40.461 38.000 0.005 0.000 1.266 17 I HN 0.062 nan 8.210 nan 0.000 0.434 18 V N 5.501 125.418 119.914 0.005 0.000 2.384 18 V HA 0.732 4.852 4.120 -0.000 0.000 0.287 18 V C 0.039 176.135 176.094 0.003 0.000 1.020 18 V CA -0.447 61.856 62.300 0.005 0.000 0.850 18 V CB 1.445 33.269 31.823 0.001 0.000 0.987 18 V HN 0.812 nan 8.190 nan 0.000 0.436 19 A N 3.821 126.649 122.820 0.014 0.000 2.343 19 A HA 0.813 5.133 4.320 -0.000 0.000 0.308 19 A C 0.093 177.702 177.584 0.042 0.000 1.092 19 A CA -0.513 51.537 52.037 0.021 0.000 0.751 19 A CB 1.445 20.459 19.000 0.024 0.000 1.203 19 A HN 0.897 nan 8.150 nan 0.000 0.452 20 S N 1.947 117.680 115.700 0.055 0.000 2.632 20 S HA 0.453 4.923 4.470 -0.000 0.000 0.267 20 S C 0.710 175.383 174.600 0.122 0.000 1.276 20 S CA -0.670 57.585 58.200 0.092 0.000 0.998 20 S CB 1.209 64.472 63.200 0.106 0.000 0.953 20 S HN 0.704 nan 8.310 nan 0.000 0.547 21 R N -0.879 119.709 120.500 0.146 0.000 2.237 21 R HA 0.249 4.589 4.340 -0.000 0.000 0.195 21 R C -0.035 176.391 176.300 0.209 0.000 0.956 21 R CA -0.127 56.060 56.100 0.145 0.000 1.029 21 R CB -0.031 30.317 30.300 0.079 0.000 0.972 21 R HN 0.637 nan 8.270 nan 0.000 0.493 22 F N 3.015 123.024 119.950 0.098 0.000 2.572 22 F HA -0.073 4.454 4.527 -0.000 0.000 0.370 22 F C 0.453 176.312 175.800 0.099 0.000 1.103 22 F CA 0.428 58.489 58.000 0.102 0.000 1.286 22 F CB 0.419 39.476 39.000 0.095 0.000 1.105 22 F HN 0.165 nan 8.300 nan 0.000 0.583 23 N N 3.361 122.172 118.700 0.185 0.000 2.754 23 N HA -0.296 4.444 4.740 -0.000 0.000 0.248 23 N C 1.137 176.681 175.510 0.058 0.000 1.093 23 N CA 1.162 54.296 53.050 0.140 0.000 0.699 23 N CB -1.532 37.106 38.487 0.252 0.000 1.016 23 N HN 0.861 nan 8.380 nan 0.000 0.552 24 H N -1.141 117.949 119.070 0.033 0.000 2.456 24 H HA 0.034 4.590 4.556 -0.000 0.000 0.296 24 H C 1.696 177.037 175.328 0.022 0.000 1.079 24 H CA 1.442 57.507 56.048 0.029 0.000 1.322 24 H CB -0.135 29.633 29.762 0.010 0.000 1.388 24 H HN 0.356 nan 8.280 nan 0.000 0.538 25 A N 1.557 123.949 122.820 -0.714 0.000 2.019 25 A HA -0.004 4.316 4.320 -0.000 0.000 0.219 25 A C 2.681 180.174 177.584 -0.153 0.000 1.164 25 A CA 1.135 52.899 52.037 -0.456 0.000 0.644 25 A CB -0.518 18.239 19.000 -0.404 0.000 0.805 25 A HN 0.429 nan 8.150 nan 0.000 0.449 26 L N -1.507 119.662 121.223 -0.091 0.000 2.200 26 L HA -0.011 4.329 4.340 -0.000 0.000 0.200 26 L C 2.398 179.276 176.870 0.013 0.000 1.072 26 L CA 0.412 55.240 54.840 -0.019 0.000 0.787 26 L CB -0.548 41.514 42.059 0.004 0.000 0.957 26 L HN 0.159 nan 8.230 nan 0.000 0.459 27 V N 0.352 120.288 119.914 0.037 0.000 2.324 27 V HA -0.314 3.806 4.120 -0.000 0.000 0.250 27 V C 2.055 178.181 176.094 0.055 0.000 1.060 27 V CA 1.969 64.301 62.300 0.054 0.000 1.042 27 V CB -0.585 31.289 31.823 0.086 0.000 0.650 27 V HN 0.437 nan 8.190 nan 0.000 0.450 28 D N -0.222 120.220 120.400 0.070 0.000 2.182 28 D HA -0.135 4.505 4.640 -0.000 0.000 0.201 28 D C 2.374 178.704 176.300 0.049 0.000 0.986 28 D CA 0.877 54.920 54.000 0.073 0.000 0.847 28 D CB -0.258 40.607 40.800 0.108 0.000 0.942 28 D HN 0.374 nan 8.370 nan 0.000 0.467 29 R N 0.367 120.889 120.500 0.036 0.000 2.090 29 R HA 0.023 4.363 4.340 -0.000 0.000 0.228 29 R C 2.590 178.917 176.300 0.045 0.000 1.110 29 R CA 0.265 56.385 56.100 0.034 0.000 0.973 29 R CB -0.914 29.398 30.300 0.020 0.000 0.869 29 R HN 0.313 nan 8.270 nan 0.000 0.440 30 L N 0.522 121.769 121.223 0.040 0.000 2.046 30 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 30 L C 2.517 179.411 176.870 0.040 0.000 1.077 30 L CA 1.072 55.936 54.840 0.041 0.000 0.747 30 L CB -0.715 41.355 42.059 0.019 0.000 0.896 30 L HN -0.079 nan 8.230 nan 0.000 0.432 31 V N -0.050 119.884 119.914 0.033 0.000 2.358 31 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 31 V C 2.383 178.497 176.094 0.033 0.000 1.047 31 V CA 1.707 64.022 62.300 0.025 0.000 1.035 31 V CB -0.474 31.366 31.823 0.028 0.000 0.658 31 V HN 0.439 nan 8.190 nan 0.000 0.452 32 E N 0.359 120.588 120.200 0.048 0.000 2.085 32 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 32 E C 2.316 178.974 176.600 0.096 0.000 0.994 32 E CA 1.392 57.828 56.400 0.060 0.000 0.801 32 E CB -0.527 29.207 29.700 0.057 0.000 0.743 32 E HN 0.650 nan 8.360 nan 0.000 0.453 33 G N 0.851 109.729 108.800 0.129 0.000 2.402 33 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 33 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 33 G C 1.660 176.669 174.900 0.182 0.000 1.162 33 G CA 0.809 46.069 45.100 0.267 0.000 0.777 33 G HN 0.353 nan 8.290 nan 0.000 0.539 34 A N 0.701 123.540 122.820 0.032 0.000 1.898 34 A HA 0.091 4.411 4.320 -0.000 0.000 0.216 34 A C 2.397 179.886 177.584 -0.158 0.000 1.181 34 A CA 1.211 53.179 52.037 -0.115 0.000 0.620 34 A CB -0.322 18.619 19.000 -0.099 0.000 0.819 34 A HN 0.368 nan 8.150 nan 0.000 0.442 35 I N -0.373 120.159 120.570 -0.063 0.000 2.252 35 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 35 I C 2.295 178.391 176.117 -0.035 0.000 1.102 35 I CA 1.783 63.051 61.300 -0.053 0.000 1.385 35 I CB -0.406 37.591 38.000 -0.005 0.000 1.064 35 I HN 0.382 nan 8.210 nan 0.000 0.414 36 D N 0.349 120.768 120.400 0.032 0.000 2.123 36 D HA -0.250 4.390 4.640 -0.000 0.000 0.196 36 D C 2.316 178.649 176.300 0.055 0.000 0.992 36 D CA 1.381 55.441 54.000 0.099 0.000 0.833 36 D CB -0.173 40.762 40.800 0.224 0.000 0.954 36 D HN 0.392 nan 8.370 nan 0.000 0.455 37 C N -0.327 118.867 119.300 -0.178 0.000 2.432 37 C HA -0.088 4.372 4.460 -0.000 0.000 0.277 37 C C 2.772 177.619 174.990 -0.237 0.000 1.249 37 C CA 0.626 59.308 59.018 -0.560 0.000 1.725 37 C CB -1.410 25.488 27.740 -1.403 0.000 2.028 37 C HN 0.437 nan 8.230 nan 0.000 0.477 38 I N 0.459 120.851 120.570 -0.296 0.000 2.127 38 I HA -0.181 3.989 4.170 -0.000 0.000 0.241 38 I C 2.536 178.632 176.117 -0.035 0.000 1.075 38 I CA 1.802 62.961 61.300 -0.235 0.000 1.334 38 I CB -0.576 37.234 38.000 -0.316 0.000 1.040 38 I HN 0.202 nan 8.210 nan 0.000 0.405 39 V N 0.689 120.595 119.914 -0.015 0.000 2.343 39 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 39 V C 2.402 178.515 176.094 0.032 0.000 1.051 39 V CA 1.821 64.135 62.300 0.024 0.000 1.036 39 V CB -0.708 31.130 31.823 0.025 0.000 0.654 39 V HN 0.367 nan 8.190 nan 0.000 0.451 40 R N -1.072 119.446 120.500 0.031 0.000 2.276 40 R HA -0.009 4.331 4.340 -0.000 0.000 0.203 40 R C 1.627 177.859 176.300 -0.112 0.000 1.017 40 R CA 0.536 56.629 56.100 -0.012 0.000 1.010 40 R CB -0.170 30.140 30.300 0.017 0.000 0.900 40 R HN 0.619 nan 8.270 nan 0.000 0.469 41 H N -1.061 117.992 119.070 -0.027 0.000 2.526 41 H HA 0.153 4.709 4.556 -0.000 0.000 0.274 41 H C 1.156 176.487 175.328 0.005 0.000 0.999 41 H CA 0.743 56.777 56.048 -0.024 0.000 1.157 41 H CB 0.844 30.556 29.762 -0.083 0.000 1.407 41 H HN 0.423 nan 8.280 nan 0.000 0.568 42 G N -0.499 108.352 108.800 0.085 0.000 2.179 42 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.220 42 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.220 42 G C 0.798 175.748 174.900 0.084 0.000 0.990 42 G CA -0.159 44.985 45.100 0.072 0.000 0.646 42 G HN 0.701 nan 8.290 nan 0.000 0.517 43 G N -0.072 108.793 108.800 0.109 0.000 2.527 43 G HA2 0.528 4.488 3.960 -0.000 0.000 0.248 43 G HA3 0.528 4.488 3.960 -0.000 0.000 0.248 43 G C 0.170 175.125 174.900 0.092 0.000 1.231 43 G CA -0.462 44.719 45.100 0.136 0.000 0.838 43 G HN 0.463 nan 8.290 nan 0.000 0.570 44 R N 0.593 121.145 120.500 0.086 0.000 2.349 44 R HA 0.161 4.501 4.340 -0.000 0.000 0.299 44 R C 1.151 177.491 176.300 0.066 0.000 1.027 44 R CA -0.323 55.813 56.100 0.060 0.000 0.958 44 R CB 1.505 31.831 30.300 0.044 0.000 1.047 44 R HN 0.832 nan 8.270 nan 0.000 0.468 45 E N 1.615 121.843 120.200 0.048 0.000 2.204 45 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 45 E C 0.598 177.224 176.600 0.044 0.000 0.990 45 E CA 1.533 57.959 56.400 0.044 0.000 0.821 45 E CB -0.019 29.700 29.700 0.032 0.000 0.750 45 E HN 0.598 nan 8.360 nan 0.000 0.477 46 E N 0.610 120.832 120.200 0.037 0.000 2.268 46 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 46 E C 0.745 177.365 176.600 0.032 0.000 0.995 46 E CA 1.221 57.639 56.400 0.029 0.000 0.836 46 E CB -0.043 29.670 29.700 0.022 0.000 0.763 46 E HN 0.325 nan 8.360 nan 0.000 0.491 47 D N -0.192 120.235 120.400 0.045 0.000 2.325 47 D HA 0.101 4.741 4.640 -0.000 0.000 0.225 47 D C -0.078 176.267 176.300 0.075 0.000 1.096 47 D CA 0.169 54.193 54.000 0.040 0.000 0.844 47 D CB 0.223 41.042 40.800 0.031 0.000 0.925 47 D HN 0.195 nan 8.370 nan 0.000 0.513 48 I N 0.445 121.066 120.570 0.086 0.000 2.392 48 I HA 0.153 4.323 4.170 -0.000 0.000 0.295 48 I C 0.246 176.399 176.117 0.059 0.000 0.985 48 I CA -0.169 61.191 61.300 0.101 0.000 1.221 48 I CB 1.776 39.828 38.000 0.086 0.000 1.366 48 I HN -0.359 nan 8.210 nan 0.000 0.467 49 T N 7.067 121.655 114.554 0.057 0.000 2.770 49 T HA 0.449 4.799 4.350 -0.000 0.000 0.283 49 T C -0.639 174.082 174.700 0.034 0.000 0.988 49 T CA -0.359 61.762 62.100 0.035 0.000 0.957 49 T CB 1.155 70.038 68.868 0.024 0.000 0.930 49 T HN 0.217 nan 8.240 nan 0.000 0.443 50 L N 5.655 126.894 121.223 0.026 0.000 2.296 50 L HA 0.734 5.074 4.340 -0.000 0.000 0.286 50 L C -1.046 175.834 176.870 0.018 0.000 1.023 50 L CA -0.449 54.404 54.840 0.022 0.000 0.812 50 L CB 1.186 43.257 42.059 0.020 0.000 1.223 50 L HN 0.404 nan 8.230 nan 0.000 0.421 51 V N 5.954 125.879 119.914 0.017 0.000 2.448 51 V HA 0.572 4.692 4.120 -0.000 0.000 0.295 51 V C 0.022 176.127 176.094 0.019 0.000 1.025 51 V CA -0.684 61.626 62.300 0.016 0.000 0.859 51 V CB 1.613 33.444 31.823 0.014 0.000 0.988 51 V HN 0.712 nan 8.190 nan 0.000 0.431 52 R N 3.053 123.566 120.500 0.021 0.000 2.428 52 R HA 0.818 5.158 4.340 -0.000 0.000 0.294 52 R C -0.703 175.617 176.300 0.034 0.000 1.000 52 R CA -0.547 55.570 56.100 0.027 0.000 0.960 52 R CB 2.024 32.338 30.300 0.023 0.000 1.076 52 R HN 0.654 nan 8.270 nan 0.000 0.475 53 V N -0.291 119.651 119.914 0.047 0.000 3.130 53 V HA 0.448 4.568 4.120 -0.000 0.000 0.310 53 V C -2.492 173.654 176.094 0.087 0.000 1.158 53 V CA -2.201 60.136 62.300 0.061 0.000 1.029 53 V CB 2.329 34.187 31.823 0.059 0.000 1.057 53 V HN 0.462 nan 8.190 nan 0.000 0.436 54 P HA 0.173 nan 4.420 nan 0.000 0.214 54 P C 0.632 178.051 177.300 0.199 0.000 1.162 54 P CA 1.996 65.179 63.100 0.139 0.000 0.879 54 P CB 0.038 31.823 31.700 0.141 0.000 0.786 55 G N -2.632 106.288 108.800 0.199 0.000 2.766 55 G HA2 0.332 4.292 3.960 -0.000 0.000 0.288 55 G HA3 0.332 4.292 3.960 -0.000 0.000 0.288 55 G C 0.573 175.562 174.900 0.148 0.000 1.408 55 G CA -0.134 45.090 45.100 0.207 0.000 0.852 55 G HN -0.201 nan 8.290 nan 0.000 0.487 56 S N -0.627 115.131 115.700 0.096 0.000 2.400 56 S HA -0.121 4.349 4.470 -0.000 0.000 0.232 56 S C 1.587 176.241 174.600 0.089 0.000 1.025 56 S CA 1.282 59.514 58.200 0.054 0.000 0.993 56 S CB -0.290 62.907 63.200 -0.004 0.000 0.808 56 S HN 0.588 nan 8.310 nan 0.000 0.478 57 W N 2.274 123.558 121.300 -0.027 0.000 2.342 57 W HA -0.181 4.479 4.660 -0.000 0.000 0.297 57 W C 1.085 177.605 176.519 0.002 0.000 1.213 57 W CA 1.557 58.892 57.345 -0.016 0.000 1.251 57 W CB -0.161 29.297 29.460 -0.005 0.000 1.136 57 W HN 0.318 nan 8.180 nan 0.000 0.526 58 E N 0.150 120.414 120.200 0.106 0.000 2.478 58 E HA -0.012 4.338 4.350 -0.000 0.000 0.194 58 E C 1.927 178.508 176.600 -0.032 0.000 1.045 58 E CA 0.426 56.844 56.400 0.030 0.000 0.868 58 E CB -0.412 29.368 29.700 0.133 0.000 0.885 58 E HN 0.300 nan 8.360 nan 0.000 0.505 59 I N 1.275 121.824 120.570 -0.035 0.000 2.163 59 I HA -0.215 3.955 4.170 -0.000 0.000 0.243 59 I C -0.789 175.289 176.117 -0.064 0.000 1.085 59 I CA 1.172 62.451 61.300 -0.035 0.000 1.347 59 I CB -1.163 36.823 38.000 -0.023 0.000 1.044 59 I HN 0.120 nan 8.210 nan 0.000 0.408 60 P HA -0.173 nan 4.420 nan 0.000 0.215 60 P C 2.027 179.267 177.300 -0.099 0.000 1.157 60 P CA 1.206 64.236 63.100 -0.116 0.000 0.868 60 P CB 0.000 31.589 31.700 -0.185 0.000 0.788 61 V N -0.255 119.590 119.914 -0.115 0.000 2.407 61 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 61 V C 2.154 178.224 176.094 -0.041 0.000 1.055 61 V CA 2.398 64.653 62.300 -0.074 0.000 1.049 61 V CB -1.355 30.428 31.823 -0.065 0.000 0.662 61 V HN 0.055 nan 8.190 nan 0.000 0.455 62 A N -0.408 122.393 122.820 -0.031 0.000 1.898 62 A HA 0.018 4.338 4.320 -0.000 0.000 0.216 62 A C 2.396 179.971 177.584 -0.016 0.000 1.181 62 A CA 1.827 53.855 52.037 -0.014 0.000 0.620 62 A CB -0.879 18.119 19.000 -0.003 0.000 0.819 62 A HN 0.757 nan 8.150 nan 0.000 0.442 63 A N -0.407 122.399 122.820 -0.023 0.000 1.972 63 A HA 0.135 4.455 4.320 -0.000 0.000 0.219 63 A C 2.335 179.905 177.584 -0.023 0.000 1.169 63 A CA 1.791 53.816 52.037 -0.019 0.000 0.635 63 A CB -1.243 17.745 19.000 -0.020 0.000 0.810 63 A HN 0.699 nan 8.150 nan 0.000 0.446 64 G N -0.549 108.233 108.800 -0.031 0.000 2.422 64 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.218 64 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.218 64 G C 1.392 176.280 174.900 -0.021 0.000 1.146 64 G CA 0.960 46.043 45.100 -0.029 0.000 0.769 64 G HN 0.469 nan 8.290 nan 0.000 0.547 65 E N 0.361 120.550 120.200 -0.017 0.000 2.072 65 E HA 0.052 4.402 4.350 -0.000 0.000 0.190 65 E C 2.697 179.290 176.600 -0.011 0.000 0.982 65 E CA 0.219 56.612 56.400 -0.012 0.000 0.803 65 E CB -0.340 29.355 29.700 -0.008 0.000 0.755 65 E HN 0.397 nan 8.360 nan 0.000 0.453 66 L N 0.426 121.643 121.223 -0.010 0.000 2.056 66 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 66 L C 2.391 179.252 176.870 -0.014 0.000 1.078 66 L CA 1.099 55.934 54.840 -0.009 0.000 0.749 66 L CB -0.463 41.595 42.059 -0.003 0.000 0.901 66 L HN 0.059 nan 8.230 nan 0.000 0.433 67 A N -0.240 122.569 122.820 -0.018 0.000 2.067 67 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 67 A C 2.239 179.810 177.584 -0.021 0.000 1.158 67 A CA 1.036 53.059 52.037 -0.024 0.000 0.661 67 A CB -0.405 18.578 19.000 -0.027 0.000 0.801 67 A HN 0.334 nan 8.150 nan 0.000 0.452 68 R N -0.155 120.335 120.500 -0.017 0.000 2.276 68 R HA 0.045 4.385 4.340 -0.000 0.000 0.203 68 R C -0.053 176.239 176.300 -0.013 0.000 1.017 68 R CA 0.276 56.368 56.100 -0.014 0.000 1.010 68 R CB -0.021 30.271 30.300 -0.012 0.000 0.900 68 R HN 0.369 nan 8.270 nan 0.000 0.469 69 K N 1.213 121.604 120.400 -0.016 0.000 2.379 69 K HA -0.046 4.274 4.320 -0.000 0.000 0.284 69 K C 0.707 177.295 176.600 -0.021 0.000 1.044 69 K CA 0.049 56.326 56.287 -0.017 0.000 0.974 69 K CB 0.964 33.453 32.500 -0.018 0.000 0.962 69 K HN 0.075 nan 8.250 nan 0.000 0.474 70 E N 2.157 122.346 120.200 -0.018 0.000 2.268 70 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 70 E C 0.336 176.919 176.600 -0.029 0.000 0.995 70 E CA 1.216 57.604 56.400 -0.019 0.000 0.836 70 E CB 0.281 29.973 29.700 -0.014 0.000 0.763 70 E HN 0.589 nan 8.360 nan 0.000 0.491 71 D N -0.057 120.323 120.400 -0.033 0.000 2.395 71 D HA 0.032 4.672 4.640 -0.000 0.000 0.226 71 D C 0.121 176.381 176.300 -0.066 0.000 1.146 71 D CA -0.079 53.894 54.000 -0.045 0.000 0.830 71 D CB 0.055 40.834 40.800 -0.035 0.000 0.958 71 D HN 0.039 nan 8.370 nan 0.000 0.501 72 I N 1.378 121.908 120.570 -0.067 0.000 2.389 72 I HA 0.137 4.307 4.170 -0.000 0.000 0.288 72 I C 0.323 176.370 176.117 -0.118 0.000 0.999 72 I CA -0.465 60.779 61.300 -0.092 0.000 1.129 72 I CB 2.073 40.040 38.000 -0.054 0.000 1.288 72 I HN -0.195 nan 8.210 nan 0.000 0.444 73 D N 4.775 125.052 120.400 -0.204 0.000 2.249 73 D HA 0.181 4.821 4.640 -0.000 0.000 0.205 73 D C 0.652 176.848 176.300 -0.173 0.000 0.962 73 D CA 0.779 54.657 54.000 -0.203 0.000 0.860 73 D CB 1.023 41.638 40.800 -0.308 0.000 0.955 73 D HN 0.611 nan 8.370 nan 0.000 0.505 74 A N -0.118 122.615 122.820 -0.145 0.000 2.605 74 A HA 0.523 4.843 4.320 -0.000 0.000 0.294 74 A C -1.382 176.232 177.584 0.050 0.000 1.062 74 A CA -0.590 51.422 52.037 -0.043 0.000 0.682 74 A CB 1.499 20.519 19.000 0.034 0.000 1.278 74 A HN -0.113 nan 8.150 nan 0.000 0.410 75 V N 1.641 121.570 119.914 0.025 0.000 2.555 75 V HA 0.538 4.658 4.120 -0.000 0.000 0.302 75 V C -0.578 175.535 176.094 0.031 0.000 1.038 75 V CA -0.282 62.040 62.300 0.037 0.000 0.887 75 V CB 1.584 33.410 31.823 0.005 0.000 0.991 75 V HN 0.671 nan 8.190 nan 0.000 0.434 76 I N 3.778 124.363 120.570 0.026 0.000 2.355 76 I HA 0.652 4.822 4.170 -0.000 0.000 0.288 76 I C 0.388 176.496 176.117 -0.015 0.000 0.999 76 I CA -0.379 60.915 61.300 -0.009 0.000 1.163 76 I CB 1.684 39.653 38.000 -0.051 0.000 1.316 76 I HN 0.674 nan 8.210 nan 0.000 0.454 77 A N 8.203 131.013 122.820 -0.016 0.000 2.274 77 A HA 0.807 5.127 4.320 -0.000 0.000 0.309 77 A C -0.427 177.099 177.584 -0.097 0.000 1.226 77 A CA -0.311 51.705 52.037 -0.035 0.000 0.853 77 A CB 0.287 19.289 19.000 0.002 0.000 1.146 77 A HN 0.695 nan 8.150 nan 0.000 0.518 78 I N 2.462 122.985 120.570 -0.080 0.000 2.478 78 I HA 0.647 4.817 4.170 -0.000 0.000 0.287 78 I C 0.447 176.525 176.117 -0.065 0.000 1.042 78 I CA -0.246 61.003 61.300 -0.085 0.000 1.067 78 I CB 2.257 40.231 38.000 -0.042 0.000 1.233 78 I HN 0.810 nan 8.210 nan 0.000 0.431 79 G N 4.483 113.227 108.800 -0.093 0.000 2.608 79 G HA2 0.641 4.601 3.960 -0.000 0.000 0.291 79 G HA3 0.641 4.601 3.960 -0.000 0.000 0.291 79 G C -1.988 172.889 174.900 -0.040 0.000 1.425 79 G CA -0.431 44.644 45.100 -0.041 0.000 0.787 79 G HN 0.246 nan 8.290 nan 0.000 0.484 80 V N 0.665 120.594 119.914 0.024 0.000 2.524 80 V HA 0.486 4.606 4.120 -0.000 0.000 0.297 80 V C -0.475 175.666 176.094 0.078 0.000 1.035 80 V CA -0.442 61.887 62.300 0.049 0.000 0.867 80 V CB 1.319 33.190 31.823 0.080 0.000 1.004 80 V HN 0.607 nan 8.190 nan 0.000 0.426 81 L N 6.139 127.406 121.223 0.073 0.000 2.296 81 L HA 0.641 4.981 4.340 -0.000 0.000 0.286 81 L C -0.660 176.424 176.870 0.356 0.000 1.023 81 L CA -0.232 54.689 54.840 0.134 0.000 0.812 81 L CB 1.665 43.692 42.059 -0.054 0.000 1.223 81 L HN 0.496 nan 8.230 nan 0.000 0.421 82 I N 3.541 124.306 120.570 0.327 0.000 2.436 82 I HA 0.382 4.552 4.170 -0.000 0.000 0.289 82 I C 0.119 176.291 176.117 0.092 0.000 1.010 82 I CA -0.706 60.713 61.300 0.198 0.000 1.098 82 I CB 1.900 39.976 38.000 0.126 0.000 1.266 82 I HN 0.567 nan 8.210 nan 0.000 0.434 83 R N 3.771 124.034 120.500 -0.394 0.000 2.522 83 R HA 0.277 4.617 4.340 -0.000 0.000 0.284 83 R C 0.309 176.513 176.300 -0.160 0.000 1.032 83 R CA 0.285 56.032 56.100 -0.589 0.000 1.049 83 R CB 0.623 30.370 30.300 -0.921 0.000 0.956 83 R HN 0.897 nan 8.270 nan 0.000 0.422 84 G N 1.374 110.153 108.800 -0.035 0.000 2.736 84 G HA2 0.380 4.340 3.960 -0.000 0.000 0.229 84 G HA3 0.380 4.340 3.960 -0.000 0.000 0.229 84 G C 0.323 175.221 174.900 -0.003 0.000 1.380 84 G CA 0.161 45.270 45.100 0.015 0.000 1.040 84 G HN 0.687 nan 8.290 nan 0.000 0.568 85 A N -1.240 121.592 122.820 0.019 0.000 2.067 85 A HA 0.322 4.642 4.320 -0.000 0.000 0.217 85 A C 1.599 179.201 177.584 0.030 0.000 1.156 85 A CA 1.868 53.913 52.037 0.014 0.000 0.683 85 A CB -0.740 18.270 19.000 0.016 0.000 0.808 85 A HN 1.016 nan 8.150 nan 0.000 0.455 86 T N -4.280 110.310 114.554 0.060 0.000 2.938 86 T HA 0.528 4.878 4.350 -0.000 0.000 0.285 86 T C -2.228 172.552 174.700 0.134 0.000 1.028 86 T CA -1.575 60.581 62.100 0.094 0.000 1.005 86 T CB 1.471 70.405 68.868 0.109 0.000 1.157 86 T HN -0.018 nan 8.240 nan 0.000 0.550 87 P HA 0.082 nan 4.420 nan 0.000 0.247 87 P C 0.898 178.332 177.300 0.223 0.000 1.225 87 P CA 0.447 63.638 63.100 0.152 0.000 0.768 87 P CB -0.301 31.500 31.700 0.169 0.000 1.020 88 H N -0.136 119.051 119.070 0.195 0.000 2.321 88 H HA -0.202 4.354 4.556 -0.000 0.000 0.295 88 H C 1.663 177.094 175.328 0.170 0.000 1.102 88 H CA 1.965 58.138 56.048 0.208 0.000 1.266 88 H CB -0.926 28.904 29.762 0.113 0.000 1.363 88 H HN 0.083 nan 8.280 nan 0.000 0.492 89 F N 1.202 121.191 119.950 0.064 0.000 2.087 89 F HA -0.316 4.211 4.527 -0.000 0.000 0.299 89 F C 2.059 177.805 175.800 -0.089 0.000 1.100 89 F CA 2.082 60.072 58.000 -0.017 0.000 1.226 89 F CB -0.245 38.750 39.000 -0.009 0.000 0.983 89 F HN 0.198 nan 8.300 nan 0.000 0.479 90 D N -0.376 120.039 120.400 0.025 0.000 2.104 90 D HA -0.238 4.402 4.640 -0.000 0.000 0.194 90 D C 2.147 178.219 176.300 -0.379 0.000 0.994 90 D CA 2.072 55.924 54.000 -0.247 0.000 0.830 90 D CB -0.796 39.750 40.800 -0.424 0.000 0.959 90 D HN 0.453 nan 8.370 nan 0.000 0.452 91 Y N 0.488 120.749 120.300 -0.065 0.000 2.263 91 Y HA -0.109 4.441 4.550 -0.000 0.000 0.292 91 Y C 2.421 178.296 175.900 -0.042 0.000 1.130 91 Y CA 0.046 58.106 58.100 -0.067 0.000 1.179 91 Y CB -0.069 38.325 38.460 -0.110 0.000 0.998 91 Y HN -0.054 nan 8.280 nan 0.000 0.532 92 I N 0.185 120.750 120.570 -0.009 0.000 2.202 92 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 92 I C 2.573 178.660 176.117 -0.050 0.000 1.091 92 I CA 1.323 62.658 61.300 0.058 0.000 1.368 92 I CB -1.820 36.168 38.000 -0.020 0.000 1.058 92 I HN 0.166 nan 8.210 nan 0.000 0.410 93 A N 0.273 122.943 122.820 -0.249 0.000 1.908 93 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 93 A C 2.599 180.111 177.584 -0.120 0.000 1.181 93 A CA 2.186 54.066 52.037 -0.262 0.000 0.627 93 A CB -0.819 17.842 19.000 -0.564 0.000 0.818 93 A HN 0.428 nan 8.150 nan 0.000 0.445 94 S N -0.332 115.305 115.700 -0.105 0.000 2.356 94 S HA -0.115 4.355 4.470 -0.000 0.000 0.223 94 S C 1.911 176.488 174.600 -0.038 0.000 1.032 94 S CA 1.353 59.518 58.200 -0.059 0.000 1.005 94 S CB -0.258 62.928 63.200 -0.024 0.000 0.867 94 S HN 0.580 nan 8.310 nan 0.000 0.449 95 E N 0.701 120.899 120.200 -0.003 0.000 2.152 95 E HA 0.002 4.351 4.350 -0.000 0.000 0.192 95 E C 2.197 178.718 176.600 -0.132 0.000 0.983 95 E CA 0.421 56.784 56.400 -0.062 0.000 0.818 95 E CB -0.738 28.933 29.700 -0.048 0.000 0.758 95 E HN 0.339 nan 8.360 nan 0.000 0.467 96 V N 1.499 121.363 119.914 -0.083 0.000 2.379 96 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 96 V C 2.380 178.483 176.094 0.016 0.000 1.044 96 V CA 2.371 64.640 62.300 -0.052 0.000 1.036 96 V CB -0.421 31.409 31.823 0.012 0.000 0.664 96 V HN 0.365 nan 8.190 nan 0.000 0.453 97 S N -0.021 115.683 115.700 0.007 0.000 2.368 97 S HA -0.280 4.190 4.470 -0.000 0.000 0.224 97 S C 2.121 176.617 174.600 -0.173 0.000 1.029 97 S CA 1.804 59.909 58.200 -0.159 0.000 0.988 97 S CB -0.642 62.369 63.200 -0.316 0.000 0.838 97 S HN 0.716 nan 8.310 nan 0.000 0.462 98 K N 1.706 122.030 120.400 -0.127 0.000 2.057 98 K HA -0.029 4.291 4.320 -0.000 0.000 0.207 98 K C 2.295 178.833 176.600 -0.104 0.000 1.049 98 K CA 1.392 57.612 56.287 -0.111 0.000 0.931 98 K CB -1.031 31.419 32.500 -0.084 0.000 0.714 98 K HN 0.443 nan 8.250 nan 0.000 0.440 99 G N 1.618 110.351 108.800 -0.112 0.000 2.421 99 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 99 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 99 G C 1.534 176.383 174.900 -0.085 0.000 1.171 99 G CA 0.880 45.911 45.100 -0.115 0.000 0.775 99 G HN 0.228 nan 8.290 nan 0.000 0.543 100 L N 0.703 121.888 121.223 -0.065 0.000 2.017 100 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 100 L C 3.431 180.267 176.870 -0.056 0.000 1.073 100 L CA 1.159 55.978 54.840 -0.034 0.000 0.745 100 L CB -0.449 41.633 42.059 0.039 0.000 0.894 100 L HN 0.313 nan 8.230 nan 0.000 0.432 101 A N 0.207 122.973 122.820 -0.090 0.000 1.902 101 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 101 A C 2.018 179.561 177.584 -0.068 0.000 1.181 101 A CA 2.076 54.057 52.037 -0.094 0.000 0.623 101 A CB -0.842 18.081 19.000 -0.128 0.000 0.818 101 A HN 0.525 nan 8.150 nan 0.000 0.443 102 N N -0.217 118.443 118.700 -0.067 0.000 2.120 102 N HA -0.111 4.629 4.740 -0.000 0.000 0.188 102 N C 1.657 177.141 175.510 -0.044 0.000 1.024 102 N CA 1.310 54.328 53.050 -0.053 0.000 0.852 102 N CB -0.288 38.165 38.487 -0.056 0.000 1.003 102 N HN 0.421 nan 8.380 nan 0.000 0.424 103 L N 0.201 121.396 121.223 -0.048 0.000 2.046 103 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 103 L C 2.633 179.483 176.870 -0.034 0.000 1.077 103 L CA 0.779 55.595 54.840 -0.040 0.000 0.747 103 L CB -0.460 41.573 42.059 -0.043 0.000 0.896 103 L HN 0.192 nan 8.230 nan 0.000 0.432 104 S N 0.069 115.746 115.700 -0.039 0.000 2.359 104 S HA -0.164 4.306 4.470 -0.000 0.000 0.224 104 S C 1.976 176.566 174.600 -0.017 0.000 1.035 104 S CA 1.293 59.469 58.200 -0.040 0.000 1.018 104 S CB -0.185 62.983 63.200 -0.053 0.000 0.876 104 S HN 0.307 nan 8.310 nan 0.000 0.448 105 L N 0.940 122.154 121.223 -0.016 0.000 2.056 105 L HA -0.047 4.293 4.340 -0.000 0.000 0.207 105 L C 2.793 179.664 176.870 0.002 0.000 1.078 105 L CA 1.765 56.604 54.840 -0.001 0.000 0.749 105 L CB -0.662 41.390 42.059 -0.011 0.000 0.901 105 L HN 0.488 nan 8.230 nan 0.000 0.433 106 E N 0.904 121.099 120.200 -0.009 0.000 2.077 106 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 106 E C 2.081 178.681 176.600 -0.001 0.000 0.989 106 E CA 1.072 57.467 56.400 -0.008 0.000 0.800 106 E CB 0.055 29.745 29.700 -0.016 0.000 0.746 106 E HN 0.486 nan 8.360 nan 0.000 0.452 107 L N 0.120 121.342 121.223 -0.001 0.000 2.592 107 L HA 0.218 4.558 4.340 -0.000 0.000 0.227 107 L C 0.311 177.198 176.870 0.028 0.000 1.127 107 L CA -0.068 54.775 54.840 0.005 0.000 0.884 107 L CB -0.042 42.013 42.059 -0.008 0.000 1.065 107 L HN 0.062 nan 8.230 nan 0.000 0.457 108 R N 1.029 121.558 120.500 0.047 0.000 3.251 108 R HA -0.200 4.140 4.340 -0.000 0.000 0.249 108 R C -0.066 176.331 176.300 0.162 0.000 0.949 108 R CA 0.652 56.825 56.100 0.121 0.000 0.645 108 R CB -1.576 28.788 30.300 0.107 0.000 1.065 108 R HN 0.305 nan 8.270 nan 0.000 0.452 109 K N 0.422 120.834 120.400 0.020 0.000 2.525 109 K HA 0.403 4.723 4.320 -0.000 0.000 0.254 109 K C -2.823 173.628 176.600 -0.247 0.000 0.934 109 K CA -2.314 53.903 56.287 -0.116 0.000 0.802 109 K CB 2.203 34.666 32.500 -0.062 0.000 1.295 109 K HN -0.278 nan 8.250 nan 0.000 0.433 110 P HA 0.166 nan 4.420 nan 0.000 0.271 110 P C -0.975 176.225 177.300 -0.168 0.000 1.220 110 P CA 0.086 62.970 63.100 -0.361 0.000 0.768 110 P CB 0.394 31.817 31.700 -0.461 0.000 0.848 111 I N 2.563 123.069 120.570 -0.106 0.000 2.468 111 I HA 0.253 4.423 4.170 -0.000 0.000 0.285 111 I C 0.508 176.620 176.117 -0.008 0.000 1.039 111 I CA -0.588 60.687 61.300 -0.041 0.000 1.074 111 I CB 2.056 40.040 38.000 -0.026 0.000 1.228 111 I HN 0.278 nan 8.210 nan 0.000 0.436 112 T N 1.902 116.465 114.554 0.015 0.000 2.934 112 T HA 0.507 4.857 4.350 -0.000 0.000 0.283 112 T C -0.655 174.123 174.700 0.131 0.000 1.005 112 T CA -0.503 61.628 62.100 0.052 0.000 1.041 112 T CB 1.973 70.846 68.868 0.009 0.000 1.042 112 T HN 0.249 nan 8.240 nan 0.000 0.505 113 F N 1.763 121.689 119.950 -0.039 0.000 2.293 113 F HA 0.613 5.140 4.527 -0.000 0.000 0.370 113 F C 0.706 176.495 175.800 -0.019 0.000 1.090 113 F CA -1.279 56.702 58.000 -0.032 0.000 1.133 113 F CB 0.510 39.491 39.000 -0.032 0.000 1.360 113 F HN 0.858 nan 8.300 nan 0.000 0.489 114 G N 4.743 113.391 108.800 -0.253 0.000 3.959 114 G HA2 0.384 4.344 3.960 -0.000 0.000 0.298 114 G HA3 0.384 4.344 3.960 -0.000 0.000 0.298 114 G C -0.884 173.799 174.900 -0.363 0.000 1.211 114 G CA -0.124 44.836 45.100 -0.232 0.000 1.001 114 G HN 0.342 nan 8.290 nan 0.000 0.561 115 V N 1.933 121.387 119.914 -0.767 0.000 2.350 115 V HA 0.330 4.450 4.120 -0.000 0.000 0.276 115 V C 0.364 176.199 176.094 -0.432 0.000 1.028 115 V CA -0.840 61.073 62.300 -0.645 0.000 0.860 115 V CB 1.320 32.612 31.823 -0.885 0.000 0.990 115 V HN 0.237 nan 8.190 nan 0.000 0.453 116 I N 4.778 125.241 120.570 -0.179 0.000 2.588 116 I HA 0.208 4.378 4.170 -0.000 0.000 0.283 116 I C 0.665 176.789 176.117 0.011 0.000 1.119 116 I CA 0.419 61.689 61.300 -0.049 0.000 1.419 116 I CB 1.352 39.356 38.000 0.006 0.000 1.394 116 I HN 0.746 nan 8.210 nan 0.000 0.562 117 T N 3.299 117.912 114.554 0.097 0.000 3.150 117 T HA 0.717 5.067 4.350 -0.000 0.000 0.383 117 T C -0.417 174.492 174.700 0.347 0.000 1.313 117 T CA -0.760 61.476 62.100 0.226 0.000 1.235 117 T CB 0.834 69.793 68.868 0.151 0.000 1.088 117 T HN 0.602 nan 8.240 nan 0.000 0.556 118 A N 1.923 124.938 122.820 0.325 0.000 2.312 118 A HA 0.648 4.968 4.320 -0.000 0.000 0.326 118 A C 0.799 178.355 177.584 -0.048 0.000 1.172 118 A CA -0.731 51.386 52.037 0.134 0.000 0.821 118 A CB 0.784 19.836 19.000 0.087 0.000 1.166 118 A HN 0.611 nan 8.150 nan 0.000 0.493 119 D N 0.372 120.707 120.400 -0.109 0.000 2.194 119 D HA 0.009 4.649 4.640 -0.000 0.000 0.204 119 D C 1.000 177.205 176.300 -0.158 0.000 0.964 119 D CA 2.118 55.979 54.000 -0.232 0.000 0.846 119 D CB 0.178 40.890 40.800 -0.147 0.000 0.962 119 D HN 0.739 nan 8.370 nan 0.000 0.490 120 T N -2.498 112.014 114.554 -0.070 0.000 2.901 120 T HA 0.319 4.669 4.350 -0.000 0.000 0.293 120 T C 0.850 175.548 174.700 -0.003 0.000 1.084 120 T CA -0.860 61.217 62.100 -0.038 0.000 1.008 120 T CB 1.970 70.824 68.868 -0.024 0.000 1.170 120 T HN -0.168 nan 8.240 nan 0.000 0.509 121 L N 0.905 122.131 121.223 0.005 0.000 2.046 121 L HA 0.084 4.424 4.340 -0.000 0.000 0.208 121 L C 2.543 179.424 176.870 0.019 0.000 1.077 121 L CA 2.288 57.140 54.840 0.020 0.000 0.747 121 L CB -1.021 41.047 42.059 0.016 0.000 0.896 121 L HN 0.997 nan 8.230 nan 0.000 0.432 122 E N -0.858 119.351 120.200 0.014 0.000 2.058 122 E HA -0.308 4.042 4.350 -0.000 0.000 0.194 122 E C 2.150 178.772 176.600 0.035 0.000 0.997 122 E CA 1.768 58.179 56.400 0.018 0.000 0.801 122 E CB -0.183 29.525 29.700 0.015 0.000 0.746 122 E HN 0.699 nan 8.360 nan 0.000 0.450 123 Q N -0.280 119.543 119.800 0.038 0.000 2.124 123 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 123 Q C 2.176 178.213 176.000 0.062 0.000 0.977 123 Q CA 1.393 57.230 55.803 0.057 0.000 0.850 123 Q CB -0.143 28.618 28.738 0.037 0.000 0.901 123 Q HN 0.392 nan 8.270 nan 0.000 0.429 124 A N 0.761 123.611 122.820 0.051 0.000 1.898 124 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 124 A C 2.021 179.630 177.584 0.043 0.000 1.181 124 A CA 1.040 53.109 52.037 0.053 0.000 0.620 124 A CB -0.556 18.478 19.000 0.056 0.000 0.819 124 A HN 0.299 nan 8.150 nan 0.000 0.442 125 I N -0.329 120.260 120.570 0.033 0.000 2.226 125 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 125 I C 2.412 178.543 176.117 0.023 0.000 1.100 125 I CA 1.574 62.885 61.300 0.019 0.000 1.374 125 I CB -0.492 37.512 38.000 0.007 0.000 1.057 125 I HN 0.420 nan 8.210 nan 0.000 0.413 126 E N 0.608 120.835 120.200 0.044 0.000 2.160 126 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 126 E C 1.932 178.585 176.600 0.088 0.000 0.991 126 E CA 1.108 57.545 56.400 0.061 0.000 0.810 126 E CB -0.038 29.769 29.700 0.179 0.000 0.742 126 E HN 0.451 nan 8.360 nan 0.000 0.466 127 R N -0.668 119.885 120.500 0.088 0.000 2.362 127 R HA 0.227 4.567 4.340 -0.000 0.000 0.227 127 R C 0.348 176.678 176.300 0.050 0.000 0.905 127 R CA 0.185 56.335 56.100 0.083 0.000 1.067 127 R CB 0.982 31.326 30.300 0.074 0.000 1.078 127 R HN -0.079 nan 8.270 nan 0.000 0.516 128 A N 0.420 123.261 122.820 0.035 0.000 3.041 128 A HA 0.504 4.824 4.320 -0.000 0.000 0.307 128 A C 0.744 178.336 177.584 0.013 0.000 1.116 128 A CA 0.003 52.055 52.037 0.025 0.000 1.001 128 A CB -0.016 18.996 19.000 0.020 0.000 1.112 128 A HN 0.292 nan 8.150 nan 0.000 0.556 129 G N -0.359 108.444 108.800 0.005 0.000 2.134 129 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.209 129 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.209 129 G C 0.517 175.396 174.900 -0.034 0.000 0.993 129 G CA 0.861 45.951 45.100 -0.017 0.000 0.669 129 G HN 1.567 nan 8.290 nan 0.000 0.519 130 T N -2.544 111.989 114.554 -0.034 0.000 2.412 130 T HA 0.540 4.890 4.350 -0.000 0.000 0.202 130 T C 1.884 176.526 174.700 -0.095 0.000 0.848 130 T CA 0.735 62.799 62.100 -0.059 0.000 1.196 130 T CB 0.161 68.997 68.868 -0.052 0.000 2.323 130 T HN 0.415 nan 8.240 nan 0.000 0.482 131 K N 0.588 120.893 120.400 -0.158 0.000 2.211 131 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 131 K C 1.163 177.539 176.600 -0.373 0.000 1.047 131 K CA 1.442 57.556 56.287 -0.287 0.000 0.935 131 K CB -0.489 31.779 32.500 -0.387 0.000 0.728 131 K HN 0.534 nan 8.250 nan 0.000 0.452 132 H N 0.724 119.783 119.070 -0.018 0.000 2.488 132 H HA 0.270 4.826 4.556 -0.000 0.000 0.294 132 H C 1.012 176.331 175.328 -0.015 0.000 1.088 132 H CA 0.445 56.486 56.048 -0.012 0.000 1.086 132 H CB 0.259 30.021 29.762 -0.000 0.000 1.569 132 H HN 0.533 nan 8.280 nan 0.000 0.548 133 G N 1.575 110.393 108.800 0.031 0.000 2.542 133 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.235 133 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.235 133 G C -0.295 174.612 174.900 0.011 0.000 1.286 133 G CA -0.275 44.821 45.100 -0.007 0.000 0.904 133 G HN 0.466 nan 8.290 nan 0.000 0.577 134 N N 0.056 118.772 118.700 0.026 0.000 2.549 134 N HA 0.351 5.091 4.740 -0.000 0.000 0.281 134 N C 0.814 176.393 175.510 0.115 0.000 1.084 134 N CA -0.376 52.713 53.050 0.064 0.000 0.862 134 N CB 1.753 40.279 38.487 0.066 0.000 1.333 134 N HN 0.599 nan 8.380 nan 0.000 0.523 135 K N 2.691 123.136 120.400 0.076 0.000 2.209 135 K HA 0.042 4.362 4.320 -0.000 0.000 0.204 135 K C 1.627 178.258 176.600 0.052 0.000 1.048 135 K CA 1.863 58.184 56.287 0.057 0.000 0.940 135 K CB -0.458 32.048 32.500 0.011 0.000 0.729 135 K HN 0.653 nan 8.250 nan 0.000 0.451 136 G N -0.583 108.254 108.800 0.061 0.000 2.402 136 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.216 136 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.216 136 G C 1.425 176.365 174.900 0.067 0.000 1.162 136 G CA 0.647 45.771 45.100 0.040 0.000 0.777 136 G HN 0.487 nan 8.290 nan 0.000 0.539 137 W N 1.181 122.457 121.300 -0.040 0.000 2.358 137 W HA -0.064 4.596 4.660 -0.000 0.000 0.303 137 W C 2.636 179.125 176.519 -0.049 0.000 1.208 137 W CA 1.712 59.033 57.345 -0.039 0.000 1.274 137 W CB 0.083 29.536 29.460 -0.012 0.000 1.138 137 W HN 0.368 nan 8.180 nan 0.000 0.515 138 E N -0.153 120.210 120.200 0.272 0.000 2.051 138 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 138 E C 2.166 178.778 176.600 0.019 0.000 0.991 138 E CA 1.700 58.199 56.400 0.164 0.000 0.799 138 E CB -0.428 29.356 29.700 0.140 0.000 0.748 138 E HN 0.202 nan 8.360 nan 0.000 0.449 139 A N 1.019 123.835 122.820 -0.007 0.000 1.930 139 A HA -0.007 4.313 4.320 -0.000 0.000 0.217 139 A C 2.368 179.875 177.584 -0.129 0.000 1.175 139 A CA 1.575 53.585 52.037 -0.044 0.000 0.627 139 A CB -0.656 18.320 19.000 -0.040 0.000 0.815 139 A HN 0.430 nan 8.150 nan 0.000 0.443 140 A N -0.448 122.245 122.820 -0.213 0.000 1.898 140 A HA -0.021 4.299 4.320 -0.000 0.000 0.216 140 A C 2.107 179.422 177.584 -0.449 0.000 1.181 140 A CA 1.661 53.469 52.037 -0.383 0.000 0.620 140 A CB -0.612 18.102 19.000 -0.476 0.000 0.819 140 A HN 0.581 nan 8.150 nan 0.000 0.442 141 L N -0.125 120.826 121.223 -0.453 0.000 2.046 141 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 141 L C 2.671 179.393 176.870 -0.247 0.000 1.077 141 L CA 2.449 57.013 54.840 -0.460 0.000 0.747 141 L CB -0.692 41.131 42.059 -0.394 0.000 0.896 141 L HN 0.380 nan 8.230 nan 0.000 0.432 142 S N -0.927 114.686 115.700 -0.145 0.000 2.370 142 S HA -0.222 4.248 4.470 -0.000 0.000 0.226 142 S C 2.156 176.714 174.600 -0.070 0.000 1.033 142 S CA 1.359 59.514 58.200 -0.075 0.000 1.011 142 S CB -0.453 62.727 63.200 -0.034 0.000 0.852 142 S HN 0.626 nan 8.310 nan 0.000 0.457 143 A N 1.155 123.922 122.820 -0.088 0.000 1.933 143 A HA 0.023 4.343 4.320 -0.000 0.000 0.218 143 A C 2.119 179.775 177.584 0.120 0.000 1.175 143 A CA 1.451 53.490 52.037 0.002 0.000 0.628 143 A CB -0.745 18.259 19.000 0.008 0.000 0.814 143 A HN 0.632 nan 8.150 nan 0.000 0.444 144 I N -0.647 119.923 120.570 0.000 0.000 2.127 144 I HA -0.290 3.880 4.170 -0.000 0.000 0.241 144 I C 2.593 178.741 176.117 0.052 0.000 1.075 144 I CA 1.963 63.314 61.300 0.086 0.000 1.334 144 I CB -0.332 37.579 38.000 -0.148 0.000 1.040 144 I HN 0.546 nan 8.210 nan 0.000 0.405 145 E N 0.725 120.915 120.200 -0.016 0.000 2.051 145 E HA -0.247 4.103 4.350 -0.000 0.000 0.192 145 E C 2.360 178.988 176.600 0.047 0.000 0.991 145 E CA 1.347 57.755 56.400 0.013 0.000 0.799 145 E CB 0.089 29.788 29.700 -0.003 0.000 0.748 145 E HN 0.273 nan 8.360 nan 0.000 0.449 146 M N 0.261 119.872 119.600 0.018 0.000 2.175 146 M HA -0.054 4.426 4.480 -0.000 0.000 0.264 146 M C 2.404 178.701 176.300 -0.006 0.000 1.063 146 M CA 1.335 56.628 55.300 -0.011 0.000 1.119 146 M CB -0.970 31.549 32.600 -0.135 0.000 1.377 146 M HN 0.246 nan 8.290 nan 0.000 0.415 147 A N 0.894 123.717 122.820 0.004 0.000 1.877 147 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 147 A C 2.041 179.672 177.584 0.078 0.000 1.186 147 A CA 1.687 53.727 52.037 0.004 0.000 0.620 147 A CB -0.726 18.250 19.000 -0.039 0.000 0.822 147 A HN 0.455 nan 8.150 nan 0.000 0.443 148 N N -0.117 118.634 118.700 0.084 0.000 2.120 148 N HA -0.157 4.583 4.740 -0.000 0.000 0.188 148 N C 1.670 177.261 175.510 0.136 0.000 1.024 148 N CA 1.617 54.722 53.050 0.092 0.000 0.852 148 N CB -0.599 37.934 38.487 0.077 0.000 1.003 148 N HN 0.445 nan 8.380 nan 0.000 0.424 149 L N 0.229 121.558 121.223 0.177 0.000 2.012 149 L HA -0.070 4.270 4.340 -0.000 0.000 0.210 149 L C 1.825 178.846 176.870 0.251 0.000 1.073 149 L CA 1.582 56.556 54.840 0.224 0.000 0.748 149 L CB -0.838 41.378 42.059 0.261 0.000 0.891 149 L HN -0.049 nan 8.230 nan 0.000 0.431 150 F N 0.329 120.286 119.950 0.011 0.000 2.365 150 F HA -0.098 4.429 4.527 -0.000 0.000 0.300 150 F C 2.331 178.133 175.800 0.003 0.000 1.090 150 F CA 0.982 58.977 58.000 -0.008 0.000 1.408 150 F CB -0.616 38.370 39.000 -0.022 0.000 1.060 150 F HN 0.126 nan 8.300 nan 0.000 0.534 151 K N -0.273 120.221 120.400 0.157 0.000 2.152 151 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 151 K C 2.053 178.692 176.600 0.064 0.000 1.048 151 K CA 1.748 58.086 56.287 0.085 0.000 0.933 151 K CB -0.232 32.308 32.500 0.068 0.000 0.721 151 K HN 0.336 nan 8.250 nan 0.000 0.447 152 S N -0.107 115.647 115.700 0.090 0.000 2.499 152 S HA 0.014 4.484 4.470 -0.000 0.000 0.225 152 S C 1.762 176.419 174.600 0.095 0.000 1.050 152 S CA -0.216 58.062 58.200 0.131 0.000 0.928 152 S CB -0.075 63.248 63.200 0.205 0.000 0.803 152 S HN 0.091 nan 8.310 nan 0.000 0.506 153 L N 1.737 122.906 121.223 -0.091 0.000 2.131 153 L HA 0.399 4.739 4.340 -0.000 0.000 0.206 153 L C 1.138 177.723 176.870 -0.475 0.000 1.087 153 L CA 1.052 55.626 54.840 -0.443 0.000 0.767 153 L CB -0.572 41.104 42.059 -0.639 0.000 0.917 153 L HN 0.216 nan 8.230 nan 0.000 0.441 154 R N 0.000 120.220 120.500 -0.467 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 55.876 56.100 -0.374 0.000 0.921 154 R CB 0.000 30.182 30.300 -0.197 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535