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_E 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 0.005 0.000 1.302 2 Q N 4.610 124.408 119.800 -0.003 0.000 2.288 2 Q HA 0.570 4.910 4.340 -0.000 0.000 0.258 2 Q C -1.087 174.904 176.000 -0.015 0.000 0.957 2 Q CA 0.111 55.891 55.803 -0.039 0.000 0.919 2 Q CB 1.348 30.090 28.738 0.007 0.000 1.185 2 Q HN 0.569 nan 8.270 nan 0.000 0.408 3 I N 3.028 123.541 120.570 -0.096 0.000 2.436 3 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 3 I C -1.098 174.965 176.117 -0.090 0.000 1.010 3 I CA -0.865 60.423 61.300 -0.021 0.000 1.098 3 I CB 1.144 39.135 38.000 -0.015 0.000 1.266 3 I HN 0.538 nan 8.210 nan 0.000 0.434 4 Y N 4.696 124.996 120.300 0.000 0.000 2.364 4 Y HA 0.507 5.057 4.550 -0.000 0.000 0.340 4 Y C 0.026 175.936 175.900 0.016 0.000 0.975 4 Y CA -0.583 57.518 58.100 0.002 0.000 1.089 4 Y CB 1.892 40.344 38.460 -0.012 0.000 1.192 4 Y HN 0.554 nan 8.280 nan 0.000 0.454 5 E N 0.856 121.159 120.200 0.171 0.000 2.430 5 E HA 0.713 5.063 4.350 -0.000 0.000 0.279 5 E C -1.313 175.354 176.600 0.112 0.000 1.003 5 E CA -1.446 55.029 56.400 0.124 0.000 0.801 5 E CB 1.863 31.612 29.700 0.082 0.000 1.313 5 E HN 0.710 nan 8.360 nan 0.000 0.459 6 G N 1.422 110.281 108.800 0.098 0.000 2.372 6 G HA2 0.403 4.363 3.960 -0.000 0.000 0.323 6 G HA3 0.403 4.363 3.960 -0.000 0.000 0.323 6 G C -0.549 174.389 174.900 0.063 0.000 1.152 6 G CA -0.700 44.452 45.100 0.087 0.000 0.906 6 G HN 0.334 nan 8.290 nan 0.000 0.460 7 K N 1.135 121.570 120.400 0.059 0.000 2.132 7 K HA 0.285 4.605 4.320 -0.000 0.000 0.240 7 K C 0.575 177.203 176.600 0.046 0.000 1.036 7 K CA -0.462 55.857 56.287 0.053 0.000 0.888 7 K CB 1.129 33.662 32.500 0.054 0.000 1.071 7 K HN 0.286 nan 8.250 nan 0.000 0.502 8 L N 1.005 122.261 121.223 0.056 0.000 2.857 8 L HA 0.083 4.423 4.340 -0.000 0.000 0.249 8 L C 0.248 177.182 176.870 0.107 0.000 1.172 8 L CA -0.235 54.625 54.840 0.033 0.000 0.980 8 L CB 0.320 42.409 42.059 0.050 0.000 1.299 8 L HN 0.690 nan 8.230 nan 0.000 0.535 9 T N -2.149 112.469 114.554 0.107 0.000 2.817 9 T HA 0.500 4.850 4.350 -0.000 0.000 0.293 9 T C 0.748 175.512 174.700 0.107 0.000 0.964 9 T CA -0.314 61.858 62.100 0.121 0.000 1.085 9 T CB 2.471 71.391 68.868 0.087 0.000 0.921 9 T HN 0.144 nan 8.240 nan 0.000 0.502 10 A N 1.758 124.656 122.820 0.131 0.000 2.465 10 A HA 0.280 4.600 4.320 -0.000 0.000 0.255 10 A C 0.726 178.385 177.584 0.124 0.000 1.274 10 A CA -0.494 51.636 52.037 0.155 0.000 0.920 10 A CB -0.386 18.732 19.000 0.196 0.000 1.033 10 A HN 0.914 nan 8.150 nan 0.000 0.516 11 E N 0.110 120.361 120.200 0.084 0.000 2.558 11 E HA 0.229 4.579 4.350 -0.000 0.000 0.255 11 E C 1.323 177.944 176.600 0.036 0.000 0.968 11 E CA 0.958 57.392 56.400 0.057 0.000 0.939 11 E CB 0.054 29.780 29.700 0.043 0.000 0.921 11 E HN 0.764 nan 8.360 nan 0.000 0.477 12 G N 3.748 112.562 108.800 0.023 0.000 2.184 12 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.264 12 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.264 12 G C 0.279 175.147 174.900 -0.052 0.000 0.975 12 G CA 0.365 45.460 45.100 -0.008 0.000 0.642 12 G HN 0.477 nan 8.290 nan 0.000 0.536 13 L N -0.042 121.143 121.223 -0.065 0.000 2.418 13 L HA 0.652 4.992 4.340 -0.000 0.000 0.265 13 L C 0.917 177.560 176.870 -0.379 0.000 1.143 13 L CA -0.607 54.081 54.840 -0.254 0.000 0.809 13 L CB 0.980 42.881 42.059 -0.264 0.000 1.124 13 L HN 0.136 nan 8.230 nan 0.000 0.456 14 R N 2.167 122.312 120.500 -0.592 0.000 2.513 14 R HA 0.585 4.925 4.340 -0.000 0.000 0.301 14 R C -1.550 174.354 176.300 -0.660 0.000 0.968 14 R CA -0.404 55.441 56.100 -0.426 0.000 0.872 14 R CB 1.696 31.867 30.300 -0.214 0.000 1.177 14 R HN 0.275 nan 8.270 nan 0.000 0.444 15 F N 0.172 120.102 119.950 -0.034 0.000 2.532 15 F HA 0.588 5.115 4.527 0.000 0.000 0.321 15 F C 0.893 176.672 175.800 -0.035 0.000 1.089 15 F CA -0.923 57.051 58.000 -0.043 0.000 0.926 15 F CB 2.325 41.293 39.000 -0.054 0.000 1.168 15 F HN 0.536 nan 8.300 nan 0.000 0.459 16 G N 2.679 111.564 108.800 0.142 0.000 2.379 16 G HA2 0.716 4.676 3.960 -0.000 0.000 0.327 16 G HA3 0.716 4.676 3.960 -0.000 0.000 0.327 16 G C -1.189 173.755 174.900 0.072 0.000 1.145 16 G CA -0.551 44.596 45.100 0.077 0.000 0.905 16 G HN 0.573 nan 8.290 nan 0.000 0.466 17 I N 1.560 122.156 120.570 0.044 0.000 2.465 17 I HA 0.327 4.497 4.170 -0.000 0.000 0.291 17 I C -0.606 175.519 176.117 0.014 0.000 1.014 17 I CA -1.007 60.304 61.300 0.020 0.000 1.093 17 I CB 2.518 40.522 38.000 0.008 0.000 1.267 17 I HN 0.067 nan 8.210 nan 0.000 0.431 18 V N 5.315 125.233 119.914 0.006 0.000 2.409 18 V HA 0.741 4.861 4.120 -0.000 0.000 0.291 18 V C -0.042 176.054 176.094 0.004 0.000 1.020 18 V CA -0.452 61.852 62.300 0.006 0.000 0.848 18 V CB 1.459 33.283 31.823 0.002 0.000 0.990 18 V HN 0.817 nan 8.190 nan 0.000 0.430 19 A N 3.739 126.568 122.820 0.015 0.000 2.343 19 A HA 0.815 5.135 4.320 -0.000 0.000 0.308 19 A C 0.095 177.705 177.584 0.043 0.000 1.092 19 A CA -0.504 51.547 52.037 0.022 0.000 0.751 19 A CB 1.486 20.501 19.000 0.025 0.000 1.203 19 A HN 0.913 nan 8.150 nan 0.000 0.452 20 S N 1.931 117.664 115.700 0.056 0.000 2.632 20 S HA 0.423 4.893 4.470 -0.000 0.000 0.267 20 S C 0.716 175.390 174.600 0.122 0.000 1.276 20 S CA -0.594 57.662 58.200 0.093 0.000 0.998 20 S CB 1.088 64.352 63.200 0.108 0.000 0.953 20 S HN 0.707 nan 8.310 nan 0.000 0.547 21 R N -0.901 119.687 120.500 0.146 0.000 2.237 21 R HA 0.255 4.595 4.340 -0.000 0.000 0.195 21 R C -0.029 176.399 176.300 0.213 0.000 0.956 21 R CA -0.141 56.047 56.100 0.147 0.000 1.029 21 R CB -0.031 30.317 30.300 0.079 0.000 0.972 21 R HN 0.636 nan 8.270 nan 0.000 0.493 22 F N 3.034 123.044 119.950 0.099 0.000 2.572 22 F HA -0.073 4.454 4.527 -0.000 0.000 0.370 22 F C 0.431 176.291 175.800 0.099 0.000 1.103 22 F CA 0.423 58.484 58.000 0.103 0.000 1.286 22 F CB 0.423 39.480 39.000 0.095 0.000 1.105 22 F HN 0.169 nan 8.300 nan 0.000 0.583 23 N N 3.351 122.174 118.700 0.205 0.000 2.754 23 N HA -0.297 4.443 4.740 -0.000 0.000 0.248 23 N C 1.159 176.706 175.510 0.062 0.000 1.093 23 N CA 1.162 54.300 53.050 0.147 0.000 0.699 23 N CB -1.565 37.075 38.487 0.256 0.000 1.016 23 N HN 0.860 nan 8.380 nan 0.000 0.552 24 H N -1.058 118.036 119.070 0.039 0.000 2.457 24 H HA 0.001 4.557 4.556 -0.000 0.000 0.297 24 H C 1.689 177.031 175.328 0.024 0.000 1.092 24 H CA 1.516 57.583 56.048 0.032 0.000 1.309 24 H CB -0.151 29.619 29.762 0.013 0.000 1.382 24 H HN 0.365 nan 8.280 nan 0.000 0.535 25 A N 1.521 123.918 122.820 -0.705 0.000 2.019 25 A HA 0.001 4.321 4.320 -0.000 0.000 0.219 25 A C 2.701 180.197 177.584 -0.147 0.000 1.164 25 A CA 1.136 52.909 52.037 -0.439 0.000 0.644 25 A CB -0.511 18.258 19.000 -0.386 0.000 0.805 25 A HN 0.433 nan 8.150 nan 0.000 0.449 26 L N -1.487 119.684 121.223 -0.086 0.000 2.269 26 L HA -0.010 4.330 4.340 -0.000 0.000 0.200 26 L C 2.390 179.269 176.870 0.015 0.000 1.069 26 L CA 0.396 55.226 54.840 -0.017 0.000 0.804 26 L CB -0.499 41.563 42.059 0.005 0.000 0.987 26 L HN 0.163 nan 8.230 nan 0.000 0.468 27 V N 0.297 120.234 119.914 0.038 0.000 2.332 27 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 27 V C 2.036 178.164 176.094 0.057 0.000 1.055 27 V CA 1.945 64.279 62.300 0.056 0.000 1.038 27 V CB -0.567 31.309 31.823 0.089 0.000 0.651 27 V HN 0.428 nan 8.190 nan 0.000 0.450 28 D N -0.204 120.240 120.400 0.072 0.000 2.178 28 D HA -0.128 4.512 4.640 -0.000 0.000 0.201 28 D C 2.377 178.708 176.300 0.051 0.000 0.980 28 D CA 0.844 54.889 54.000 0.075 0.000 0.842 28 D CB -0.256 40.610 40.800 0.111 0.000 0.948 28 D HN 0.362 nan 8.370 nan 0.000 0.472 29 R N 0.350 120.872 120.500 0.038 0.000 2.090 29 R HA 0.027 4.367 4.340 -0.000 0.000 0.228 29 R C 2.555 178.883 176.300 0.047 0.000 1.110 29 R CA 0.263 56.384 56.100 0.035 0.000 0.973 29 R CB -0.876 29.436 30.300 0.022 0.000 0.869 29 R HN 0.316 nan 8.270 nan 0.000 0.440 30 L N 0.495 121.743 121.223 0.041 0.000 2.083 30 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 30 L C 2.489 179.384 176.870 0.041 0.000 1.083 30 L CA 0.995 55.861 54.840 0.043 0.000 0.752 30 L CB -0.678 41.394 42.059 0.021 0.000 0.899 30 L HN -0.084 nan 8.230 nan 0.000 0.433 31 V N -0.037 119.898 119.914 0.035 0.000 2.358 31 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 31 V C 2.375 178.490 176.094 0.036 0.000 1.047 31 V CA 1.685 64.001 62.300 0.027 0.000 1.035 31 V CB -0.469 31.372 31.823 0.030 0.000 0.658 31 V HN 0.435 nan 8.190 nan 0.000 0.452 32 E N 0.405 120.635 120.200 0.050 0.000 2.085 32 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 32 E C 2.316 178.975 176.600 0.098 0.000 0.994 32 E CA 1.420 57.857 56.400 0.062 0.000 0.801 32 E CB -0.539 29.196 29.700 0.059 0.000 0.743 32 E HN 0.649 nan 8.360 nan 0.000 0.453 33 G N 0.881 109.759 108.800 0.130 0.000 2.418 33 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 33 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 33 G C 1.669 176.677 174.900 0.180 0.000 1.158 33 G CA 0.842 46.102 45.100 0.268 0.000 0.771 33 G HN 0.357 nan 8.290 nan 0.000 0.545 34 A N 0.685 123.524 122.820 0.033 0.000 1.898 34 A HA 0.083 4.403 4.320 -0.000 0.000 0.216 34 A C 2.402 179.894 177.584 -0.153 0.000 1.181 34 A CA 1.237 53.206 52.037 -0.113 0.000 0.620 34 A CB -0.327 18.615 19.000 -0.097 0.000 0.819 34 A HN 0.374 nan 8.150 nan 0.000 0.442 35 I N -0.398 120.136 120.570 -0.060 0.000 2.252 35 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 35 I C 2.290 178.387 176.117 -0.034 0.000 1.102 35 I CA 1.776 63.047 61.300 -0.049 0.000 1.385 35 I CB -0.401 37.597 38.000 -0.003 0.000 1.064 35 I HN 0.384 nan 8.210 nan 0.000 0.414 36 D N 0.364 120.783 120.400 0.031 0.000 2.104 36 D HA -0.250 4.390 4.640 -0.000 0.000 0.194 36 D C 2.324 178.653 176.300 0.048 0.000 0.994 36 D CA 1.395 55.453 54.000 0.097 0.000 0.830 36 D CB -0.183 40.751 40.800 0.223 0.000 0.959 36 D HN 0.387 nan 8.370 nan 0.000 0.452 37 C N -0.289 118.894 119.300 -0.195 0.000 2.413 37 C HA -0.105 4.355 4.460 -0.000 0.000 0.276 37 C C 2.765 177.602 174.990 -0.256 0.000 1.236 37 C CA 0.660 59.326 59.018 -0.586 0.000 1.735 37 C CB -1.416 25.464 27.740 -1.433 0.000 2.031 37 C HN 0.436 nan 8.230 nan 0.000 0.474 38 I N 0.388 120.779 120.570 -0.299 0.000 2.142 38 I HA -0.175 3.995 4.170 -0.000 0.000 0.240 38 I C 2.536 178.629 176.117 -0.039 0.000 1.078 38 I CA 1.777 62.934 61.300 -0.238 0.000 1.343 38 I CB -0.581 37.236 38.000 -0.304 0.000 1.046 38 I HN 0.191 nan 8.210 nan 0.000 0.405 39 V N 0.704 120.608 119.914 -0.016 0.000 2.343 39 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 39 V C 2.391 178.503 176.094 0.031 0.000 1.051 39 V CA 1.822 64.136 62.300 0.024 0.000 1.036 39 V CB -0.723 31.115 31.823 0.025 0.000 0.654 39 V HN 0.368 nan 8.190 nan 0.000 0.451 40 R N -1.116 119.402 120.500 0.030 0.000 2.299 40 R HA 0.001 4.341 4.340 -0.000 0.000 0.197 40 R C 1.589 177.825 176.300 -0.107 0.000 0.971 40 R CA 0.488 56.581 56.100 -0.011 0.000 1.030 40 R CB -0.153 30.157 30.300 0.016 0.000 0.932 40 R HN 0.617 nan 8.270 nan 0.000 0.477 41 H N -1.059 117.993 119.070 -0.030 0.000 2.526 41 H HA 0.157 4.713 4.556 -0.000 0.000 0.274 41 H C 1.142 176.471 175.328 0.002 0.000 0.999 41 H CA 0.736 56.768 56.048 -0.027 0.000 1.157 41 H CB 0.869 30.579 29.762 -0.088 0.000 1.407 41 H HN 0.417 nan 8.280 nan 0.000 0.568 42 G N -0.452 108.399 108.800 0.084 0.000 2.179 42 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.220 42 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.220 42 G C 0.787 175.736 174.900 0.083 0.000 0.990 42 G CA -0.146 44.997 45.100 0.071 0.000 0.646 42 G HN 0.699 nan 8.290 nan 0.000 0.517 43 G N -0.074 108.790 108.800 0.106 0.000 2.483 43 G HA2 0.526 4.486 3.960 -0.000 0.000 0.248 43 G HA3 0.526 4.486 3.960 -0.000 0.000 0.248 43 G C 0.177 175.132 174.900 0.092 0.000 1.248 43 G CA -0.464 44.717 45.100 0.135 0.000 0.838 43 G HN 0.457 nan 8.290 nan 0.000 0.566 44 R N 0.725 121.275 120.500 0.084 0.000 2.349 44 R HA 0.154 4.494 4.340 -0.000 0.000 0.299 44 R C 1.149 177.487 176.300 0.064 0.000 1.027 44 R CA -0.330 55.805 56.100 0.059 0.000 0.958 44 R CB 1.490 31.815 30.300 0.042 0.000 1.047 44 R HN 0.832 nan 8.270 nan 0.000 0.468 45 E N 1.669 121.898 120.200 0.048 0.000 2.204 45 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 45 E C 0.574 177.200 176.600 0.042 0.000 0.990 45 E CA 1.539 57.966 56.400 0.044 0.000 0.821 45 E CB -0.022 29.697 29.700 0.032 0.000 0.750 45 E HN 0.600 nan 8.360 nan 0.000 0.477 46 E N 0.583 120.804 120.200 0.035 0.000 2.338 46 E HA -0.109 4.241 4.350 -0.000 0.000 0.197 46 E C 0.730 177.347 176.600 0.029 0.000 1.007 46 E CA 1.173 57.590 56.400 0.027 0.000 0.849 46 E CB -0.031 29.681 29.700 0.020 0.000 0.774 46 E HN 0.320 nan 8.360 nan 0.000 0.506 47 D N -0.155 120.269 120.400 0.040 0.000 2.325 47 D HA 0.104 4.744 4.640 -0.000 0.000 0.225 47 D C -0.054 176.284 176.300 0.063 0.000 1.096 47 D CA 0.166 54.186 54.000 0.033 0.000 0.844 47 D CB 0.277 41.091 40.800 0.023 0.000 0.925 47 D HN 0.197 nan 8.370 nan 0.000 0.513 48 I N 0.414 121.031 120.570 0.078 0.000 2.392 48 I HA 0.161 4.331 4.170 -0.000 0.000 0.295 48 I C 0.228 176.379 176.117 0.056 0.000 0.985 48 I CA -0.176 61.181 61.300 0.095 0.000 1.221 48 I CB 1.844 39.896 38.000 0.086 0.000 1.366 48 I HN -0.363 nan 8.210 nan 0.000 0.467 49 T N 6.969 121.555 114.554 0.053 0.000 2.786 49 T HA 0.462 4.812 4.350 -0.000 0.000 0.283 49 T C -0.686 174.034 174.700 0.034 0.000 0.992 49 T CA -0.361 61.759 62.100 0.033 0.000 0.954 49 T CB 1.213 70.094 68.868 0.022 0.000 0.934 49 T HN 0.221 nan 8.240 nan 0.000 0.440 50 L N 5.525 126.763 121.223 0.026 0.000 2.296 50 L HA 0.740 5.080 4.340 -0.000 0.000 0.286 50 L C -1.065 175.816 176.870 0.018 0.000 1.023 50 L CA -0.472 54.381 54.840 0.022 0.000 0.812 50 L CB 1.220 43.291 42.059 0.021 0.000 1.223 50 L HN 0.409 nan 8.230 nan 0.000 0.421 51 V N 5.965 125.889 119.914 0.017 0.000 2.448 51 V HA 0.571 4.691 4.120 -0.000 0.000 0.295 51 V C 0.034 176.140 176.094 0.020 0.000 1.025 51 V CA -0.672 61.638 62.300 0.016 0.000 0.859 51 V CB 1.591 33.422 31.823 0.013 0.000 0.988 51 V HN 0.710 nan 8.190 nan 0.000 0.431 52 R N 3.103 123.616 120.500 0.022 0.000 2.428 52 R HA 0.818 5.158 4.340 -0.000 0.000 0.294 52 R C -0.703 175.618 176.300 0.035 0.000 1.000 52 R CA -0.538 55.579 56.100 0.028 0.000 0.960 52 R CB 2.025 32.339 30.300 0.024 0.000 1.076 52 R HN 0.653 nan 8.270 nan 0.000 0.475 53 V N -0.299 119.644 119.914 0.048 0.000 3.130 53 V HA 0.451 4.571 4.120 -0.000 0.000 0.310 53 V C -2.489 173.658 176.094 0.088 0.000 1.158 53 V CA -2.196 60.141 62.300 0.062 0.000 1.029 53 V CB 2.302 34.161 31.823 0.059 0.000 1.057 53 V HN 0.457 nan 8.190 nan 0.000 0.436 54 P HA 0.167 nan 4.420 nan 0.000 0.214 54 P C 0.628 178.050 177.300 0.202 0.000 1.162 54 P CA 2.029 65.213 63.100 0.140 0.000 0.879 54 P CB 0.023 31.809 31.700 0.143 0.000 0.786 55 G N -2.653 106.269 108.800 0.203 0.000 2.798 55 G HA2 0.335 4.295 3.960 -0.000 0.000 0.286 55 G HA3 0.335 4.295 3.960 -0.000 0.000 0.286 55 G C 0.605 175.595 174.900 0.149 0.000 1.389 55 G CA -0.133 45.093 45.100 0.209 0.000 0.894 55 G HN -0.189 nan 8.290 nan 0.000 0.488 56 S N -0.640 115.118 115.700 0.097 0.000 2.400 56 S HA -0.132 4.338 4.470 -0.000 0.000 0.232 56 S C 1.598 176.256 174.600 0.098 0.000 1.025 56 S CA 1.372 59.608 58.200 0.059 0.000 0.993 56 S CB -0.299 62.901 63.200 -0.000 0.000 0.808 56 S HN 0.592 nan 8.310 nan 0.000 0.478 57 W N 2.250 123.534 121.300 -0.027 0.000 2.342 57 W HA -0.178 4.482 4.660 -0.000 0.000 0.297 57 W C 1.073 177.594 176.519 0.003 0.000 1.213 57 W CA 1.540 58.875 57.345 -0.016 0.000 1.251 57 W CB -0.148 29.309 29.460 -0.005 0.000 1.136 57 W HN 0.324 nan 8.180 nan 0.000 0.526 58 E N 0.163 120.429 120.200 0.110 0.000 2.478 58 E HA -0.017 4.333 4.350 -0.000 0.000 0.194 58 E C 1.928 178.510 176.600 -0.030 0.000 1.045 58 E CA 0.457 56.877 56.400 0.032 0.000 0.868 58 E CB -0.423 29.356 29.700 0.132 0.000 0.885 58 E HN 0.297 nan 8.360 nan 0.000 0.505 59 I N 1.284 121.835 120.570 -0.032 0.000 2.163 59 I HA -0.220 3.950 4.170 -0.000 0.000 0.243 59 I C -0.787 175.293 176.117 -0.063 0.000 1.085 59 I CA 1.206 62.487 61.300 -0.032 0.000 1.347 59 I CB -1.145 36.843 38.000 -0.020 0.000 1.044 59 I HN 0.121 nan 8.210 nan 0.000 0.408 60 P HA -0.171 nan 4.420 nan 0.000 0.215 60 P C 2.027 179.267 177.300 -0.100 0.000 1.157 60 P CA 1.196 64.226 63.100 -0.117 0.000 0.868 60 P CB 0.003 31.591 31.700 -0.187 0.000 0.788 61 V N -0.261 119.582 119.914 -0.117 0.000 2.407 61 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 61 V C 2.135 178.204 176.094 -0.042 0.000 1.055 61 V CA 2.400 64.654 62.300 -0.076 0.000 1.049 61 V CB -1.352 30.431 31.823 -0.067 0.000 0.662 61 V HN 0.052 nan 8.190 nan 0.000 0.455 62 A N -0.439 122.362 122.820 -0.032 0.000 1.897 62 A HA 0.037 4.357 4.320 -0.000 0.000 0.215 62 A C 2.398 179.973 177.584 -0.016 0.000 1.181 62 A CA 1.771 53.799 52.037 -0.015 0.000 0.620 62 A CB -0.862 18.136 19.000 -0.003 0.000 0.821 62 A HN 0.753 nan 8.150 nan 0.000 0.443 63 A N -0.364 122.442 122.820 -0.023 0.000 1.972 63 A HA 0.129 4.449 4.320 -0.000 0.000 0.219 63 A C 2.341 179.911 177.584 -0.023 0.000 1.169 63 A CA 1.811 53.837 52.037 -0.019 0.000 0.635 63 A CB -1.262 17.726 19.000 -0.020 0.000 0.810 63 A HN 0.696 nan 8.150 nan 0.000 0.446 64 G N -0.510 108.271 108.800 -0.031 0.000 2.422 64 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.218 64 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.218 64 G C 1.398 176.284 174.900 -0.022 0.000 1.146 64 G CA 0.980 46.062 45.100 -0.030 0.000 0.769 64 G HN 0.476 nan 8.290 nan 0.000 0.547 65 E N 0.349 120.538 120.200 -0.018 0.000 2.072 65 E HA 0.049 4.399 4.350 -0.000 0.000 0.190 65 E C 2.699 179.292 176.600 -0.012 0.000 0.982 65 E CA 0.223 56.615 56.400 -0.013 0.000 0.803 65 E CB -0.336 29.359 29.700 -0.008 0.000 0.755 65 E HN 0.398 nan 8.360 nan 0.000 0.453 66 L N 0.440 121.657 121.223 -0.011 0.000 2.056 66 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 66 L C 2.405 179.265 176.870 -0.016 0.000 1.078 66 L CA 1.082 55.916 54.840 -0.010 0.000 0.749 66 L CB -0.468 41.589 42.059 -0.004 0.000 0.901 66 L HN 0.060 nan 8.230 nan 0.000 0.433 67 A N -0.225 122.584 122.820 -0.019 0.000 2.067 67 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 67 A C 2.241 179.812 177.584 -0.023 0.000 1.158 67 A CA 1.078 53.100 52.037 -0.025 0.000 0.661 67 A CB -0.415 18.568 19.000 -0.028 0.000 0.801 67 A HN 0.336 nan 8.150 nan 0.000 0.452 68 R N -0.185 120.304 120.500 -0.018 0.000 2.276 68 R HA 0.044 4.384 4.340 -0.000 0.000 0.203 68 R C -0.053 176.238 176.300 -0.015 0.000 1.017 68 R CA 0.291 56.382 56.100 -0.015 0.000 1.010 68 R CB -0.022 30.270 30.300 -0.013 0.000 0.900 68 R HN 0.369 nan 8.270 nan 0.000 0.469 69 K N 1.194 121.584 120.400 -0.017 0.000 2.379 69 K HA -0.041 4.279 4.320 -0.000 0.000 0.284 69 K C 0.704 177.290 176.600 -0.023 0.000 1.044 69 K CA 0.030 56.306 56.287 -0.019 0.000 0.974 69 K CB 1.010 33.498 32.500 -0.019 0.000 0.962 69 K HN 0.072 nan 8.250 nan 0.000 0.474 70 E N 2.174 122.362 120.200 -0.019 0.000 2.204 70 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 70 E C 0.385 176.967 176.600 -0.030 0.000 0.989 70 E CA 1.281 57.669 56.400 -0.020 0.000 0.824 70 E CB 0.280 29.972 29.700 -0.014 0.000 0.756 70 E HN 0.595 nan 8.360 nan 0.000 0.477 71 D N -0.076 120.304 120.400 -0.034 0.000 2.358 71 D HA 0.024 4.664 4.640 -0.000 0.000 0.224 71 D C 0.135 176.394 176.300 -0.068 0.000 1.123 71 D CA -0.059 53.913 54.000 -0.046 0.000 0.833 71 D CB 0.053 40.831 40.800 -0.036 0.000 0.946 71 D HN 0.041 nan 8.370 nan 0.000 0.505 72 I N 1.410 121.937 120.570 -0.070 0.000 2.389 72 I HA 0.135 4.305 4.170 -0.000 0.000 0.288 72 I C 0.325 176.369 176.117 -0.122 0.000 0.999 72 I CA -0.468 60.775 61.300 -0.096 0.000 1.129 72 I CB 2.052 40.017 38.000 -0.058 0.000 1.288 72 I HN -0.196 nan 8.210 nan 0.000 0.444 73 D N 4.786 125.061 120.400 -0.208 0.000 2.249 73 D HA 0.193 4.833 4.640 -0.000 0.000 0.205 73 D C 0.641 176.836 176.300 -0.175 0.000 0.962 73 D CA 0.746 54.623 54.000 -0.204 0.000 0.860 73 D CB 1.033 41.651 40.800 -0.304 0.000 0.955 73 D HN 0.608 nan 8.370 nan 0.000 0.505 74 A N -0.118 122.613 122.820 -0.149 0.000 2.605 74 A HA 0.522 4.842 4.320 -0.000 0.000 0.294 74 A C -1.399 176.212 177.584 0.045 0.000 1.062 74 A CA -0.588 51.422 52.037 -0.045 0.000 0.682 74 A CB 1.480 20.500 19.000 0.034 0.000 1.278 74 A HN -0.114 nan 8.150 nan 0.000 0.410 75 V N 1.708 121.635 119.914 0.022 0.000 2.555 75 V HA 0.531 4.651 4.120 -0.000 0.000 0.302 75 V C -0.584 175.528 176.094 0.030 0.000 1.038 75 V CA -0.278 62.043 62.300 0.035 0.000 0.887 75 V CB 1.595 33.420 31.823 0.004 0.000 0.991 75 V HN 0.671 nan 8.190 nan 0.000 0.434 76 I N 3.888 124.474 120.570 0.028 0.000 2.355 76 I HA 0.637 4.807 4.170 -0.000 0.000 0.288 76 I C 0.414 176.523 176.117 -0.014 0.000 0.999 76 I CA -0.352 60.943 61.300 -0.008 0.000 1.163 76 I CB 1.639 39.611 38.000 -0.047 0.000 1.316 76 I HN 0.673 nan 8.210 nan 0.000 0.454 77 A N 8.243 131.053 122.820 -0.016 0.000 2.289 77 A HA 0.799 5.119 4.320 -0.000 0.000 0.298 77 A C -0.407 177.120 177.584 -0.095 0.000 1.208 77 A CA -0.295 51.721 52.037 -0.035 0.000 0.845 77 A CB 0.260 19.261 19.000 0.001 0.000 1.125 77 A HN 0.696 nan 8.150 nan 0.000 0.517 78 I N 2.448 122.972 120.570 -0.078 0.000 2.447 78 I HA 0.651 4.821 4.170 -0.000 0.000 0.287 78 I C 0.449 176.528 176.117 -0.063 0.000 1.023 78 I CA -0.254 60.996 61.300 -0.083 0.000 1.083 78 I CB 2.280 40.255 38.000 -0.041 0.000 1.245 78 I HN 0.803 nan 8.210 nan 0.000 0.434 79 G N 4.468 113.213 108.800 -0.091 0.000 2.623 79 G HA2 0.637 4.597 3.960 -0.000 0.000 0.290 79 G HA3 0.637 4.597 3.960 -0.000 0.000 0.290 79 G C -1.983 172.893 174.900 -0.040 0.000 1.437 79 G CA -0.431 44.644 45.100 -0.042 0.000 0.798 79 G HN 0.252 nan 8.290 nan 0.000 0.488 80 V N 0.740 120.668 119.914 0.023 0.000 2.524 80 V HA 0.486 4.606 4.120 -0.000 0.000 0.297 80 V C -0.435 175.705 176.094 0.077 0.000 1.035 80 V CA -0.451 61.878 62.300 0.049 0.000 0.867 80 V CB 1.297 33.168 31.823 0.080 0.000 1.004 80 V HN 0.615 nan 8.190 nan 0.000 0.426 81 L N 6.076 127.343 121.223 0.074 0.000 2.307 81 L HA 0.652 4.992 4.340 -0.000 0.000 0.284 81 L C -0.664 176.408 176.870 0.335 0.000 1.023 81 L CA -0.260 54.662 54.840 0.137 0.000 0.810 81 L CB 1.727 43.766 42.059 -0.033 0.000 1.231 81 L HN 0.493 nan 8.230 nan 0.000 0.423 82 I N 3.381 124.139 120.570 0.313 0.000 2.466 82 I HA 0.381 4.551 4.170 -0.000 0.000 0.289 82 I C 0.031 176.197 176.117 0.081 0.000 1.026 82 I CA -0.693 60.719 61.300 0.187 0.000 1.078 82 I CB 1.963 40.035 38.000 0.121 0.000 1.249 82 I HN 0.566 nan 8.210 nan 0.000 0.429 83 R N 3.716 123.985 120.500 -0.386 0.000 2.522 83 R HA 0.299 4.639 4.340 -0.000 0.000 0.284 83 R C 0.307 176.511 176.300 -0.161 0.000 1.032 83 R CA 0.292 56.041 56.100 -0.585 0.000 1.049 83 R CB 0.650 30.397 30.300 -0.922 0.000 0.956 83 R HN 0.897 nan 8.270 nan 0.000 0.422 84 G N 1.392 110.169 108.800 -0.039 0.000 2.782 84 G HA2 0.376 4.336 3.960 -0.000 0.000 0.201 84 G HA3 0.376 4.336 3.960 -0.000 0.000 0.201 84 G C 0.337 175.234 174.900 -0.005 0.000 1.374 84 G CA 0.185 45.293 45.100 0.012 0.000 1.039 84 G HN 0.684 nan 8.290 nan 0.000 0.576 85 A N -1.216 121.615 122.820 0.018 0.000 2.016 85 A HA 0.312 4.632 4.320 -0.000 0.000 0.217 85 A C 1.633 179.234 177.584 0.030 0.000 1.162 85 A CA 1.916 53.962 52.037 0.014 0.000 0.662 85 A CB -0.771 18.238 19.000 0.015 0.000 0.812 85 A HN 1.006 nan 8.150 nan 0.000 0.450 86 T N -4.157 110.433 114.554 0.059 0.000 2.937 86 T HA 0.524 4.874 4.350 -0.000 0.000 0.283 86 T C -2.237 172.543 174.700 0.132 0.000 1.012 86 T CA -1.560 60.595 62.100 0.093 0.000 0.997 86 T CB 1.382 70.315 68.868 0.108 0.000 1.136 86 T HN -0.011 nan 8.240 nan 0.000 0.551 87 P HA 0.097 nan 4.420 nan 0.000 0.247 87 P C 0.864 178.296 177.300 0.220 0.000 1.225 87 P CA 0.404 63.594 63.100 0.151 0.000 0.768 87 P CB -0.317 31.485 31.700 0.170 0.000 1.020 88 H N -0.163 119.023 119.070 0.193 0.000 2.319 88 H HA -0.197 4.359 4.556 -0.000 0.000 0.297 88 H C 1.658 177.087 175.328 0.168 0.000 1.097 88 H CA 1.916 58.088 56.048 0.207 0.000 1.285 88 H CB -0.891 28.938 29.762 0.111 0.000 1.368 88 H HN 0.081 nan 8.280 nan 0.000 0.495 89 F N 1.171 121.156 119.950 0.059 0.000 2.087 89 F HA -0.310 4.217 4.527 0.000 0.000 0.299 89 F C 2.045 177.789 175.800 -0.093 0.000 1.100 89 F CA 2.048 60.035 58.000 -0.021 0.000 1.226 89 F CB -0.239 38.754 39.000 -0.011 0.000 0.983 89 F HN 0.194 nan 8.300 nan 0.000 0.479 90 D N -0.301 120.113 120.400 0.024 0.000 2.104 90 D HA -0.242 4.398 4.640 -0.000 0.000 0.194 90 D C 2.152 178.220 176.300 -0.385 0.000 0.994 90 D CA 2.117 55.967 54.000 -0.251 0.000 0.830 90 D CB -0.834 39.711 40.800 -0.425 0.000 0.959 90 D HN 0.449 nan 8.370 nan 0.000 0.452 91 Y N 0.550 120.812 120.300 -0.064 0.000 2.200 91 Y HA -0.126 4.424 4.550 -0.000 0.000 0.290 91 Y C 2.449 178.324 175.900 -0.043 0.000 1.137 91 Y CA 0.102 58.161 58.100 -0.069 0.000 1.163 91 Y CB -0.124 38.268 38.460 -0.112 0.000 0.988 91 Y HN -0.046 nan 8.280 nan 0.000 0.518 92 I N 0.214 120.778 120.570 -0.011 0.000 2.202 92 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 92 I C 2.575 178.665 176.117 -0.045 0.000 1.091 92 I CA 1.352 62.689 61.300 0.063 0.000 1.368 92 I CB -1.849 36.140 38.000 -0.018 0.000 1.058 92 I HN 0.175 nan 8.210 nan 0.000 0.410 93 A N 0.224 122.894 122.820 -0.249 0.000 1.933 93 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 93 A C 2.597 180.110 177.584 -0.119 0.000 1.175 93 A CA 2.115 53.993 52.037 -0.264 0.000 0.628 93 A CB -0.772 17.888 19.000 -0.567 0.000 0.814 93 A HN 0.427 nan 8.150 nan 0.000 0.444 94 S N -0.376 115.261 115.700 -0.105 0.000 2.355 94 S HA -0.105 4.365 4.470 -0.000 0.000 0.222 94 S C 1.906 176.484 174.600 -0.037 0.000 1.031 94 S CA 1.320 59.484 58.200 -0.059 0.000 0.993 94 S CB -0.237 62.949 63.200 -0.024 0.000 0.859 94 S HN 0.575 nan 8.310 nan 0.000 0.453 95 E N 0.698 120.899 120.200 0.001 0.000 2.152 95 E HA 0.016 4.366 4.350 -0.000 0.000 0.192 95 E C 2.182 178.703 176.600 -0.131 0.000 0.983 95 E CA 0.379 56.745 56.400 -0.058 0.000 0.818 95 E CB -0.714 28.962 29.700 -0.040 0.000 0.758 95 E HN 0.326 nan 8.360 nan 0.000 0.467 96 V N 1.514 121.380 119.914 -0.080 0.000 2.358 96 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 96 V C 2.362 178.464 176.094 0.013 0.000 1.047 96 V CA 2.376 64.645 62.300 -0.051 0.000 1.035 96 V CB -0.426 31.406 31.823 0.015 0.000 0.658 96 V HN 0.362 nan 8.190 nan 0.000 0.452 97 S N 0.038 115.739 115.700 0.002 0.000 2.355 97 S HA -0.285 4.185 4.470 -0.000 0.000 0.222 97 S C 2.113 176.607 174.600 -0.177 0.000 1.031 97 S CA 1.810 59.911 58.200 -0.164 0.000 0.993 97 S CB -0.652 62.359 63.200 -0.315 0.000 0.859 97 S HN 0.715 nan 8.310 nan 0.000 0.453 98 K N 1.769 122.092 120.400 -0.129 0.000 2.057 98 K HA -0.043 4.277 4.320 -0.000 0.000 0.207 98 K C 2.302 178.839 176.600 -0.105 0.000 1.049 98 K CA 1.449 57.669 56.287 -0.112 0.000 0.931 98 K CB -1.045 31.404 32.500 -0.084 0.000 0.714 98 K HN 0.442 nan 8.250 nan 0.000 0.440 99 G N 1.581 110.313 108.800 -0.113 0.000 2.421 99 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 99 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 99 G C 1.540 176.388 174.900 -0.086 0.000 1.171 99 G CA 0.868 45.898 45.100 -0.116 0.000 0.775 99 G HN 0.232 nan 8.290 nan 0.000 0.543 100 L N 0.685 121.869 121.223 -0.066 0.000 2.046 100 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 100 L C 3.422 180.258 176.870 -0.056 0.000 1.077 100 L CA 1.154 55.974 54.840 -0.035 0.000 0.747 100 L CB -0.415 41.668 42.059 0.039 0.000 0.896 100 L HN 0.316 nan 8.230 nan 0.000 0.432 101 A N 0.125 122.891 122.820 -0.090 0.000 1.898 101 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 101 A C 2.016 179.559 177.584 -0.067 0.000 1.181 101 A CA 1.999 53.980 52.037 -0.093 0.000 0.620 101 A CB -0.804 18.120 19.000 -0.128 0.000 0.819 101 A HN 0.515 nan 8.150 nan 0.000 0.442 102 N N -0.201 118.459 118.700 -0.067 0.000 2.120 102 N HA -0.106 4.634 4.740 -0.000 0.000 0.188 102 N C 1.659 177.142 175.510 -0.044 0.000 1.024 102 N CA 1.292 54.310 53.050 -0.053 0.000 0.852 102 N CB -0.284 38.170 38.487 -0.056 0.000 1.003 102 N HN 0.415 nan 8.380 nan 0.000 0.424 103 L N 0.221 121.415 121.223 -0.048 0.000 2.046 103 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 103 L C 2.625 179.475 176.870 -0.034 0.000 1.077 103 L CA 0.790 55.605 54.840 -0.040 0.000 0.747 103 L CB -0.454 41.578 42.059 -0.043 0.000 0.896 103 L HN 0.192 nan 8.230 nan 0.000 0.432 104 S N -0.004 115.672 115.700 -0.039 0.000 2.370 104 S HA -0.153 4.317 4.470 -0.000 0.000 0.226 104 S C 1.959 176.549 174.600 -0.017 0.000 1.033 104 S CA 1.243 59.419 58.200 -0.039 0.000 1.011 104 S CB -0.151 63.018 63.200 -0.052 0.000 0.852 104 S HN 0.309 nan 8.310 nan 0.000 0.457 105 L N 0.870 122.084 121.223 -0.016 0.000 2.072 105 L HA -0.013 4.327 4.340 -0.000 0.000 0.205 105 L C 2.771 179.642 176.870 0.002 0.000 1.079 105 L CA 1.630 56.470 54.840 -0.000 0.000 0.752 105 L CB -0.648 41.405 42.059 -0.011 0.000 0.906 105 L HN 0.470 nan 8.230 nan 0.000 0.436 106 E N 0.959 121.153 120.200 -0.010 0.000 2.077 106 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 106 E C 2.093 178.692 176.600 -0.002 0.000 0.989 106 E CA 1.129 57.524 56.400 -0.009 0.000 0.800 106 E CB 0.043 29.733 29.700 -0.017 0.000 0.746 106 E HN 0.479 nan 8.360 nan 0.000 0.452 107 L N 0.101 121.323 121.223 -0.002 0.000 2.592 107 L HA 0.201 4.541 4.340 -0.000 0.000 0.227 107 L C 0.348 177.234 176.870 0.026 0.000 1.127 107 L CA -0.029 54.813 54.840 0.004 0.000 0.884 107 L CB -0.079 41.975 42.059 -0.009 0.000 1.065 107 L HN 0.077 nan 8.230 nan 0.000 0.457 108 R N 0.956 121.484 120.500 0.046 0.000 3.251 108 R HA -0.200 4.140 4.340 -0.000 0.000 0.249 108 R C -0.050 176.347 176.300 0.163 0.000 0.949 108 R CA 0.656 56.828 56.100 0.120 0.000 0.645 108 R CB -1.591 28.773 30.300 0.106 0.000 1.065 108 R HN 0.305 nan 8.270 nan 0.000 0.452 109 K N 0.416 120.830 120.400 0.022 0.000 2.501 109 K HA 0.415 4.735 4.320 -0.000 0.000 0.252 109 K C -2.817 173.633 176.600 -0.250 0.000 0.934 109 K CA -2.329 53.888 56.287 -0.118 0.000 0.797 109 K CB 2.221 34.681 32.500 -0.066 0.000 1.270 109 K HN -0.280 nan 8.250 nan 0.000 0.431 110 P HA 0.186 nan 4.420 nan 0.000 0.271 110 P C -0.976 176.224 177.300 -0.166 0.000 1.220 110 P CA 0.038 62.922 63.100 -0.359 0.000 0.768 110 P CB 0.432 31.859 31.700 -0.456 0.000 0.848 111 I N 2.429 122.937 120.570 -0.103 0.000 2.468 111 I HA 0.252 4.422 4.170 -0.000 0.000 0.285 111 I C 0.484 176.598 176.117 -0.005 0.000 1.039 111 I CA -0.586 60.690 61.300 -0.040 0.000 1.074 111 I CB 2.084 40.068 38.000 -0.026 0.000 1.228 111 I HN 0.283 nan 8.210 nan 0.000 0.436 112 T N 1.899 116.463 114.554 0.016 0.000 2.934 112 T HA 0.506 4.856 4.350 -0.000 0.000 0.283 112 T C -0.652 174.127 174.700 0.132 0.000 1.005 112 T CA -0.499 61.633 62.100 0.052 0.000 1.041 112 T CB 1.966 70.840 68.868 0.010 0.000 1.042 112 T HN 0.249 nan 8.240 nan 0.000 0.505 113 F N 1.725 121.653 119.950 -0.038 0.000 2.293 113 F HA 0.613 5.140 4.527 -0.000 0.000 0.370 113 F C 0.699 176.488 175.800 -0.018 0.000 1.090 113 F CA -1.285 56.697 58.000 -0.030 0.000 1.133 113 F CB 0.497 39.478 39.000 -0.031 0.000 1.360 113 F HN 0.858 nan 8.300 nan 0.000 0.489 114 G N 4.777 113.422 108.800 -0.259 0.000 3.959 114 G HA2 0.385 4.345 3.960 -0.000 0.000 0.298 114 G HA3 0.385 4.345 3.960 -0.000 0.000 0.298 114 G C -0.878 173.801 174.900 -0.368 0.000 1.211 114 G CA -0.136 44.822 45.100 -0.236 0.000 1.001 114 G HN 0.341 nan 8.290 nan 0.000 0.561 115 V N 1.887 121.337 119.914 -0.773 0.000 2.350 115 V HA 0.334 4.454 4.120 -0.000 0.000 0.276 115 V C 0.376 176.212 176.094 -0.429 0.000 1.028 115 V CA -0.818 61.096 62.300 -0.644 0.000 0.860 115 V CB 1.307 32.610 31.823 -0.868 0.000 0.990 115 V HN 0.236 nan 8.190 nan 0.000 0.453 116 I N 4.731 125.196 120.570 -0.175 0.000 2.588 116 I HA 0.233 4.403 4.170 -0.000 0.000 0.283 116 I C 0.655 176.779 176.117 0.012 0.000 1.119 116 I CA 0.371 61.642 61.300 -0.049 0.000 1.419 116 I CB 1.423 39.427 38.000 0.006 0.000 1.394 116 I HN 0.755 nan 8.210 nan 0.000 0.562 117 T N 3.236 117.847 114.554 0.096 0.000 3.150 117 T HA 0.721 5.071 4.350 -0.000 0.000 0.383 117 T C -0.434 174.467 174.700 0.336 0.000 1.313 117 T CA -0.755 61.479 62.100 0.224 0.000 1.235 117 T CB 0.816 69.777 68.868 0.155 0.000 1.088 117 T HN 0.602 nan 8.240 nan 0.000 0.556 118 A N 1.903 124.910 122.820 0.312 0.000 2.312 118 A HA 0.650 4.970 4.320 -0.000 0.000 0.326 118 A C 0.817 178.372 177.584 -0.049 0.000 1.172 118 A CA -0.731 51.382 52.037 0.128 0.000 0.821 118 A CB 0.785 19.835 19.000 0.084 0.000 1.166 118 A HN 0.610 nan 8.150 nan 0.000 0.493 119 D N 0.357 120.692 120.400 -0.108 0.000 2.194 119 D HA 0.006 4.646 4.640 -0.000 0.000 0.204 119 D C 0.985 177.193 176.300 -0.155 0.000 0.964 119 D CA 2.133 55.998 54.000 -0.225 0.000 0.846 119 D CB 0.167 40.882 40.800 -0.142 0.000 0.962 119 D HN 0.742 nan 8.370 nan 0.000 0.490 120 T N -2.570 111.943 114.554 -0.069 0.000 2.901 120 T HA 0.323 4.673 4.350 -0.000 0.000 0.293 120 T C 0.836 175.534 174.700 -0.003 0.000 1.084 120 T CA -0.865 61.213 62.100 -0.037 0.000 1.008 120 T CB 1.949 70.803 68.868 -0.023 0.000 1.170 120 T HN -0.160 nan 8.240 nan 0.000 0.509 121 L N 0.873 122.098 121.223 0.005 0.000 2.046 121 L HA 0.097 4.437 4.340 -0.000 0.000 0.208 121 L C 2.541 179.423 176.870 0.019 0.000 1.077 121 L CA 2.271 57.122 54.840 0.019 0.000 0.747 121 L CB -0.973 41.096 42.059 0.016 0.000 0.896 121 L HN 0.992 nan 8.230 nan 0.000 0.432 122 E N -0.829 119.380 120.200 0.014 0.000 2.085 122 E HA -0.309 4.041 4.350 -0.000 0.000 0.194 122 E C 2.146 178.768 176.600 0.035 0.000 0.994 122 E CA 1.748 58.159 56.400 0.018 0.000 0.801 122 E CB -0.179 29.530 29.700 0.014 0.000 0.743 122 E HN 0.704 nan 8.360 nan 0.000 0.453 123 Q N -0.271 119.552 119.800 0.038 0.000 2.124 123 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 123 Q C 2.159 178.196 176.000 0.062 0.000 0.977 123 Q CA 1.354 57.192 55.803 0.057 0.000 0.850 123 Q CB -0.123 28.637 28.738 0.038 0.000 0.901 123 Q HN 0.387 nan 8.270 nan 0.000 0.429 124 A N 0.785 123.635 122.820 0.051 0.000 1.898 124 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 124 A C 2.023 179.632 177.584 0.043 0.000 1.181 124 A CA 1.040 53.108 52.037 0.052 0.000 0.620 124 A CB -0.556 18.477 19.000 0.056 0.000 0.819 124 A HN 0.299 nan 8.150 nan 0.000 0.442 125 I N -0.320 120.270 120.570 0.033 0.000 2.226 125 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 125 I C 2.415 178.546 176.117 0.023 0.000 1.100 125 I CA 1.587 62.899 61.300 0.019 0.000 1.374 125 I CB -0.498 37.506 38.000 0.007 0.000 1.057 125 I HN 0.422 nan 8.210 nan 0.000 0.413 126 E N 0.619 120.845 120.200 0.044 0.000 2.160 126 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 126 E C 1.952 178.604 176.600 0.087 0.000 0.991 126 E CA 1.110 57.545 56.400 0.059 0.000 0.810 126 E CB -0.038 29.766 29.700 0.175 0.000 0.742 126 E HN 0.456 nan 8.360 nan 0.000 0.466 127 R N -0.641 119.912 120.500 0.088 0.000 2.362 127 R HA 0.225 4.565 4.340 -0.000 0.000 0.227 127 R C 0.378 176.708 176.300 0.050 0.000 0.905 127 R CA 0.192 56.342 56.100 0.083 0.000 1.067 127 R CB 0.953 31.297 30.300 0.074 0.000 1.078 127 R HN -0.079 nan 8.270 nan 0.000 0.516 128 A N 0.454 123.295 122.820 0.035 0.000 3.041 128 A HA 0.501 4.821 4.320 -0.000 0.000 0.307 128 A C 0.744 178.336 177.584 0.014 0.000 1.116 128 A CA 0.007 52.059 52.037 0.026 0.000 1.001 128 A CB -0.017 18.996 19.000 0.021 0.000 1.112 128 A HN 0.294 nan 8.150 nan 0.000 0.556 129 G N -0.364 108.440 108.800 0.007 0.000 2.138 129 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.193 129 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.193 129 G C 0.500 175.380 174.900 -0.033 0.000 0.998 129 G CA 0.844 45.935 45.100 -0.015 0.000 0.668 129 G HN 1.580 nan 8.290 nan 0.000 0.516 130 T N -2.628 111.906 114.554 -0.033 0.000 2.412 130 T HA 0.548 4.898 4.350 -0.000 0.000 0.202 130 T C 1.857 176.501 174.700 -0.093 0.000 0.848 130 T CA 0.713 62.778 62.100 -0.058 0.000 1.196 130 T CB 0.200 69.037 68.868 -0.052 0.000 2.323 130 T HN 0.420 nan 8.240 nan 0.000 0.482 131 K N 0.537 120.843 120.400 -0.156 0.000 2.209 131 K HA -0.119 4.201 4.320 -0.000 0.000 0.204 131 K C 1.122 177.503 176.600 -0.364 0.000 1.048 131 K CA 1.401 57.519 56.287 -0.281 0.000 0.940 131 K CB -0.466 31.807 32.500 -0.379 0.000 0.729 131 K HN 0.529 nan 8.250 nan 0.000 0.451 132 H N 0.696 119.756 119.070 -0.017 0.000 2.488 132 H HA 0.272 4.828 4.556 -0.000 0.000 0.294 132 H C 0.988 176.308 175.328 -0.015 0.000 1.088 132 H CA 0.446 56.487 56.048 -0.011 0.000 1.086 132 H CB 0.284 30.046 29.762 -0.000 0.000 1.569 132 H HN 0.530 nan 8.280 nan 0.000 0.548 133 G N 1.536 110.356 108.800 0.033 0.000 2.584 133 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.229 133 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.229 133 G C -0.324 174.584 174.900 0.013 0.000 1.320 133 G CA -0.316 44.782 45.100 -0.004 0.000 0.891 133 G HN 0.458 nan 8.290 nan 0.000 0.573 134 N N 0.064 118.781 118.700 0.027 0.000 2.549 134 N HA 0.368 5.108 4.740 -0.000 0.000 0.281 134 N C 0.815 176.393 175.510 0.113 0.000 1.084 134 N CA -0.423 52.666 53.050 0.065 0.000 0.862 134 N CB 1.753 40.281 38.487 0.068 0.000 1.333 134 N HN 0.603 nan 8.380 nan 0.000 0.523 135 K N 2.679 123.124 120.400 0.075 0.000 2.209 135 K HA 0.060 4.380 4.320 -0.000 0.000 0.204 135 K C 1.613 178.244 176.600 0.052 0.000 1.048 135 K CA 1.760 58.081 56.287 0.057 0.000 0.940 135 K CB -0.438 32.069 32.500 0.010 0.000 0.729 135 K HN 0.654 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 -0.260 3.700 3.960 -0.000 0.000 0.216 136 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.216 136 G C 1.420 176.361 174.900 0.069 0.000 1.162 136 G CA 0.615 45.739 45.100 0.040 0.000 0.777 136 G HN 0.484 nan 8.290 nan 0.000 0.539 137 W N 1.180 122.457 121.300 -0.038 0.000 2.358 137 W HA -0.047 4.613 4.660 0.000 0.000 0.303 137 W C 2.625 179.115 176.519 -0.048 0.000 1.208 137 W CA 1.657 58.979 57.345 -0.038 0.000 1.274 137 W CB 0.111 29.565 29.460 -0.010 0.000 1.138 137 W HN 0.365 nan 8.180 nan 0.000 0.515 138 E N -0.127 120.232 120.200 0.265 0.000 2.051 138 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 138 E C 2.177 178.788 176.600 0.018 0.000 0.991 138 E CA 1.659 58.155 56.400 0.160 0.000 0.799 138 E CB -0.428 29.355 29.700 0.139 0.000 0.748 138 E HN 0.193 nan 8.360 nan 0.000 0.449 139 A N 1.071 123.887 122.820 -0.006 0.000 1.930 139 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 139 A C 2.371 179.877 177.584 -0.129 0.000 1.175 139 A CA 1.628 53.638 52.037 -0.045 0.000 0.627 139 A CB -0.674 18.302 19.000 -0.040 0.000 0.815 139 A HN 0.434 nan 8.150 nan 0.000 0.443 140 A N -0.459 122.235 122.820 -0.210 0.000 1.873 140 A HA -0.018 4.302 4.320 -0.000 0.000 0.215 140 A C 2.112 179.426 177.584 -0.449 0.000 1.186 140 A CA 1.656 53.465 52.037 -0.380 0.000 0.616 140 A CB -0.626 18.093 19.000 -0.468 0.000 0.823 140 A HN 0.583 nan 8.150 nan 0.000 0.442 141 L N -0.091 120.862 121.223 -0.450 0.000 2.046 141 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 141 L C 2.681 179.403 176.870 -0.247 0.000 1.077 141 L CA 2.474 57.042 54.840 -0.453 0.000 0.747 141 L CB -0.680 41.148 42.059 -0.384 0.000 0.896 141 L HN 0.383 nan 8.230 nan 0.000 0.432 142 S N -0.967 114.646 115.700 -0.145 0.000 2.370 142 S HA -0.218 4.252 4.470 -0.000 0.000 0.226 142 S C 2.143 176.700 174.600 -0.072 0.000 1.033 142 S CA 1.339 59.494 58.200 -0.075 0.000 1.011 142 S CB -0.438 62.742 63.200 -0.033 0.000 0.852 142 S HN 0.623 nan 8.310 nan 0.000 0.457 143 A N 1.166 123.929 122.820 -0.094 0.000 1.930 143 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 143 A C 2.108 179.758 177.584 0.110 0.000 1.175 143 A CA 1.400 53.433 52.037 -0.006 0.000 0.627 143 A CB -0.736 18.263 19.000 -0.002 0.000 0.815 143 A HN 0.627 nan 8.150 nan 0.000 0.443 144 I N -0.575 119.984 120.570 -0.018 0.000 2.127 144 I HA -0.304 3.866 4.170 -0.000 0.000 0.241 144 I C 2.595 178.740 176.117 0.047 0.000 1.075 144 I CA 2.009 63.350 61.300 0.069 0.000 1.334 144 I CB -0.356 37.544 38.000 -0.166 0.000 1.040 144 I HN 0.546 nan 8.210 nan 0.000 0.405 145 E N 0.711 120.900 120.200 -0.020 0.000 2.058 145 E HA -0.255 4.096 4.350 -0.000 0.000 0.194 145 E C 2.363 178.991 176.600 0.047 0.000 0.997 145 E CA 1.407 57.813 56.400 0.011 0.000 0.801 145 E CB 0.076 29.773 29.700 -0.004 0.000 0.746 145 E HN 0.275 nan 8.360 nan 0.000 0.450 146 M N 0.277 119.888 119.600 0.019 0.000 2.175 146 M HA -0.071 4.409 4.480 -0.000 0.000 0.264 146 M C 2.419 178.716 176.300 -0.005 0.000 1.063 146 M CA 1.391 56.686 55.300 -0.010 0.000 1.119 146 M CB -1.033 31.489 32.600 -0.130 0.000 1.377 146 M HN 0.251 nan 8.290 nan 0.000 0.415 147 A N 0.836 123.659 122.820 0.004 0.000 1.902 147 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 147 A C 2.044 179.676 177.584 0.081 0.000 1.181 147 A CA 1.685 53.727 52.037 0.007 0.000 0.623 147 A CB -0.715 18.267 19.000 -0.030 0.000 0.818 147 A HN 0.468 nan 8.150 nan 0.000 0.443 148 N N -0.174 118.579 118.700 0.087 0.000 2.120 148 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 148 N C 1.671 177.263 175.510 0.136 0.000 1.024 148 N CA 1.549 54.655 53.050 0.094 0.000 0.852 148 N CB -0.555 37.979 38.487 0.078 0.000 1.003 148 N HN 0.445 nan 8.380 nan 0.000 0.424 149 L N 0.289 121.618 121.223 0.177 0.000 2.012 149 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 149 L C 1.826 178.850 176.870 0.258 0.000 1.073 149 L CA 1.581 56.556 54.840 0.226 0.000 0.748 149 L CB -0.823 41.394 42.059 0.263 0.000 0.891 149 L HN -0.059 nan 8.230 nan 0.000 0.431 150 F N 0.360 120.317 119.950 0.013 0.000 2.293 150 F HA -0.112 4.415 4.527 -0.000 0.000 0.300 150 F C 2.346 178.149 175.800 0.005 0.000 1.086 150 F CA 1.018 59.014 58.000 -0.007 0.000 1.375 150 F CB -0.660 38.328 39.000 -0.020 0.000 1.045 150 F HN 0.126 nan 8.300 nan 0.000 0.516 151 K N -0.238 120.258 120.400 0.160 0.000 2.152 151 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 151 K C 2.027 178.668 176.600 0.068 0.000 1.048 151 K CA 1.775 58.114 56.287 0.088 0.000 0.933 151 K CB -0.244 32.298 32.500 0.070 0.000 0.721 151 K HN 0.333 nan 8.250 nan 0.000 0.447 152 S N -0.081 115.676 115.700 0.095 0.000 2.499 152 S HA 0.014 4.484 4.470 -0.000 0.000 0.225 152 S C 1.744 176.405 174.600 0.101 0.000 1.050 152 S CA -0.212 58.069 58.200 0.135 0.000 0.928 152 S CB -0.066 63.258 63.200 0.207 0.000 0.803 152 S HN 0.088 nan 8.310 nan 0.000 0.506 153 L N 1.726 122.900 121.223 -0.082 0.000 2.131 153 L HA 0.395 4.735 4.340 -0.000 0.000 0.206 153 L C 1.123 177.713 176.870 -0.466 0.000 1.087 153 L CA 1.031 55.612 54.840 -0.431 0.000 0.767 153 L CB -0.554 41.128 42.059 -0.629 0.000 0.917 153 L HN 0.193 nan 8.230 nan 0.000 0.441 154 R N 0.000 120.228 120.500 -0.453 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 55.887 56.100 -0.355 0.000 0.921 154 R CB 0.000 30.197 30.300 -0.172 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535