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 3f0g_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLGHSDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG RHFXXXXXXX XXADSRALLR ECASRVAQAG FAIRNVDSTI DATA SEQUENCE IAQAPKLAPH IDAMRANIAA DLDLPLDRVN VKAKTNEKLG YLGRGEGIEA DATA SEQUENCE QAAALVVR 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 0.000 176.250 176.300 -0.083 0.000 1.140 1 M CA 0.000 55.252 55.300 -0.080 0.000 0.988 1 M CB 0.000 32.484 32.600 -0.193 0.000 1.302 2 D N 1.985 122.271 120.400 -0.189 0.000 2.639 2 D HA 0.401 5.042 4.640 0.001 0.000 0.233 2 D C -1.165 175.093 176.300 -0.070 0.000 1.161 2 D CA 0.158 54.116 54.000 -0.069 0.000 1.003 2 D CB -0.172 40.596 40.800 -0.054 0.000 1.034 2 D HN 0.196 nan 8.370 nan 0.000 0.514 3 F N 1.844 121.844 119.950 0.083 0.000 2.418 3 F HA 0.409 4.936 4.527 0.001 0.000 0.341 3 F C 1.272 177.126 175.800 0.091 0.000 1.120 3 F CA -0.047 58.005 58.000 0.087 0.000 1.232 3 F CB 0.736 39.768 39.000 0.053 0.000 1.175 3 F HN -0.082 nan 8.300 nan 0.000 0.569 4 R N 3.260 123.929 120.500 0.283 0.000 2.651 4 R HA 0.585 4.926 4.340 0.001 0.000 0.278 4 R C -1.038 175.317 176.300 0.092 0.000 1.010 4 R CA -0.859 55.326 56.100 0.142 0.000 0.896 4 R CB 2.062 32.393 30.300 0.051 0.000 1.211 4 R HN 0.779 nan 8.270 nan 0.000 0.456 5 I N -2.048 118.553 120.570 0.052 0.000 2.648 5 I HA 0.909 5.079 4.170 0.001 0.000 0.304 5 I C -0.002 176.119 176.117 0.006 0.000 1.009 5 I CA -0.843 60.474 61.300 0.028 0.000 1.114 5 I CB 2.532 40.547 38.000 0.026 0.000 1.293 5 I HN 0.542 nan 8.210 nan 0.000 0.449 6 G N 3.592 112.394 108.800 0.004 0.000 2.619 6 G HA2 0.657 4.618 3.960 0.001 0.000 0.296 6 G HA3 0.657 4.618 3.960 0.001 0.000 0.296 6 G C -1.760 173.155 174.900 0.024 0.000 1.334 6 G CA -0.673 44.433 45.100 0.009 0.000 0.934 6 G HN 0.848 nan 8.290 nan 0.000 0.476 7 Q N -0.577 119.247 119.800 0.039 0.000 2.331 7 Q HA 0.730 5.071 4.340 0.001 0.000 0.272 7 Q C -0.459 175.590 176.000 0.082 0.000 1.062 7 Q CA -0.904 54.931 55.803 0.054 0.000 0.806 7 Q CB 2.047 30.814 28.738 0.048 0.000 1.312 7 Q HN 0.921 nan 8.270 nan 0.000 0.431 8 G N 1.139 109.999 108.800 0.099 0.000 2.524 8 G HA2 0.583 4.544 3.960 0.001 0.000 0.310 8 G HA3 0.583 4.544 3.960 0.001 0.000 0.310 8 G C -2.207 172.807 174.900 0.190 0.000 1.279 8 G CA -0.842 44.338 45.100 0.134 0.000 0.974 8 G HN 0.586 nan 8.290 nan 0.000 0.484 9 Y N 1.135 121.471 120.300 0.060 0.000 2.457 9 Y HA 0.621 5.171 4.550 0.001 0.000 0.343 9 Y C -1.576 174.363 175.900 0.065 0.000 0.994 9 Y CA -0.872 57.261 58.100 0.055 0.000 1.031 9 Y CB 2.722 41.206 38.460 0.041 0.000 1.246 9 Y HN 0.614 nan 8.280 nan 0.000 0.449 10 D N 3.429 123.476 120.400 -0.587 0.000 2.655 10 D HA 0.585 5.226 4.640 0.001 0.000 0.229 10 D C -2.063 173.876 176.300 -0.601 0.000 1.229 10 D CA -0.268 53.459 54.000 -0.454 0.000 0.807 10 D CB 2.610 43.381 40.800 -0.048 0.000 1.514 10 D HN 0.516 nan 8.370 nan 0.000 0.444 11 V N 3.411 123.053 119.914 -0.454 0.000 2.891 11 V HA 0.529 4.650 4.120 0.001 0.000 0.304 11 V C -1.792 174.087 176.094 -0.358 0.000 1.171 11 V CA -0.329 61.801 62.300 -0.284 0.000 0.943 11 V CB 2.010 33.733 31.823 -0.167 0.000 1.037 11 V HN 0.714 nan 8.190 nan 0.000 0.427 12 H N 3.824 122.881 119.070 -0.022 0.000 2.851 12 H HA 0.446 5.003 4.556 0.001 0.000 0.372 12 H C -0.840 174.490 175.328 0.004 0.000 1.158 12 H CA -0.610 55.435 56.048 -0.005 0.000 1.159 12 H CB 2.332 32.096 29.762 0.003 0.000 1.757 12 H HN 0.673 nan 8.280 nan 0.000 0.546 13 Q N 1.561 121.434 119.800 0.122 0.000 2.364 13 Q HA 0.208 4.548 4.340 0.001 0.000 0.267 13 Q C -0.161 175.896 176.000 0.095 0.000 0.999 13 Q CA -0.155 55.695 55.803 0.079 0.000 0.886 13 Q CB 1.134 29.899 28.738 0.045 0.000 1.243 13 Q HN 0.286 nan 8.270 nan 0.000 0.415 14 L N 3.556 124.836 121.223 0.094 0.000 2.260 14 L HA 0.347 4.687 4.340 0.001 0.000 0.289 14 L C -0.302 176.618 176.870 0.083 0.000 1.057 14 L CA -0.590 54.312 54.840 0.105 0.000 0.811 14 L CB 0.720 42.868 42.059 0.149 0.000 1.184 14 L HN 0.406 nan 8.230 nan 0.000 0.429 15 V N 2.523 122.475 119.914 0.065 0.000 3.040 15 V HA 0.779 4.900 4.120 0.001 0.000 0.312 15 V C -2.734 173.374 176.094 0.023 0.000 1.115 15 V CA -2.188 60.135 62.300 0.038 0.000 0.998 15 V CB 2.118 33.959 31.823 0.030 0.000 1.042 15 V HN 0.455 nan 8.190 nan 0.000 0.433 16 P HA 0.500 nan 4.420 nan 0.000 0.287 16 P C -0.226 177.071 177.300 -0.005 0.000 1.270 16 P CA -0.194 62.900 63.100 -0.010 0.000 0.844 16 P CB 1.850 33.536 31.700 -0.024 0.000 1.068 17 G N 2.333 111.128 108.800 -0.008 0.000 3.565 17 G HA2 0.375 4.335 3.960 0.001 0.000 0.346 17 G HA3 0.375 4.335 3.960 0.001 0.000 0.346 17 G C -0.114 174.782 174.900 -0.007 0.000 1.363 17 G CA -0.439 44.654 45.100 -0.013 0.000 1.134 17 G HN 0.295 nan 8.290 nan 0.000 0.471 18 R N 1.578 122.078 120.500 -0.000 0.000 2.598 18 R HA 0.511 4.852 4.340 0.001 0.000 0.279 18 R C -2.337 173.966 176.300 0.004 0.000 0.984 18 R CA -1.661 54.438 56.100 -0.002 0.000 0.999 18 R CB 1.993 32.291 30.300 -0.004 0.000 1.114 18 R HN 0.283 nan 8.270 nan 0.000 0.493 19 P HA 0.057 nan 4.420 nan 0.000 0.278 19 P C -1.041 176.255 177.300 -0.008 0.000 1.238 19 P CA -0.479 62.619 63.100 -0.003 0.000 0.794 19 P CB 0.747 32.436 31.700 -0.017 0.000 0.955 20 L N 3.989 125.214 121.223 0.003 0.000 2.268 20 L HA 0.372 4.713 4.340 0.001 0.000 0.289 20 L C -0.537 176.288 176.870 -0.076 0.000 1.064 20 L CA -0.099 54.726 54.840 -0.025 0.000 0.824 20 L CB -0.630 41.428 42.059 -0.001 0.000 1.202 20 L HN 0.202 nan 8.230 nan 0.000 0.433 21 I N 6.634 127.148 120.570 -0.092 0.000 2.382 21 I HA 0.438 4.609 4.170 0.001 0.000 0.286 21 I C -0.644 175.397 176.117 -0.126 0.000 1.002 21 I CA -0.270 60.966 61.300 -0.107 0.000 1.135 21 I CB 1.330 39.271 38.000 -0.098 0.000 1.288 21 I HN 0.440 nan 8.210 nan 0.000 0.448 22 I N 4.912 125.410 120.570 -0.121 0.000 2.499 22 I HA 0.434 4.605 4.170 0.001 0.000 0.288 22 I C 0.840 176.905 176.117 -0.086 0.000 1.048 22 I CA -0.594 60.638 61.300 -0.112 0.000 1.062 22 I CB 2.038 39.974 38.000 -0.106 0.000 1.238 22 I HN 0.814 nan 8.210 nan 0.000 0.426 23 G N 4.008 112.760 108.800 -0.081 0.000 2.225 23 G HA2 -0.121 3.840 3.960 0.001 0.000 0.267 23 G HA3 -0.121 3.840 3.960 0.001 0.000 0.267 23 G C 1.004 175.874 174.900 -0.051 0.000 1.024 23 G CA 0.625 45.692 45.100 -0.056 0.000 0.784 23 G HN 1.679 nan 8.290 nan 0.000 0.507 24 G N -3.172 105.588 108.800 -0.067 0.000 2.162 24 G HA2 -0.031 3.930 3.960 0.001 0.000 0.260 24 G HA3 -0.031 3.930 3.960 0.001 0.000 0.260 24 G C 0.337 175.207 174.900 -0.050 0.000 0.976 24 G CA 0.620 45.687 45.100 -0.057 0.000 0.655 24 G HN 1.697 nan 8.290 nan 0.000 0.533 25 V N 1.778 121.657 119.914 -0.058 0.000 2.347 25 V HA 0.507 4.628 4.120 0.001 0.000 0.280 25 V C 0.732 176.768 176.094 -0.097 0.000 1.021 25 V CA -0.183 62.083 62.300 -0.057 0.000 0.847 25 V CB 1.520 33.322 31.823 -0.035 0.000 0.990 25 V HN 0.282 nan 8.190 nan 0.000 0.444 26 T N 7.025 121.531 114.554 -0.080 0.000 2.799 26 T HA 0.489 4.840 4.350 0.001 0.000 0.296 26 T C -0.077 174.538 174.700 -0.142 0.000 0.947 26 T CA 0.367 62.413 62.100 -0.089 0.000 1.141 26 T CB 0.038 68.876 68.868 -0.051 0.000 0.891 26 T HN 0.395 nan 8.240 nan 0.000 0.533 27 I N 5.655 126.117 120.570 -0.181 0.000 2.406 27 I HA 0.308 4.478 4.170 0.001 0.000 0.290 27 I C -2.215 173.849 176.117 -0.088 0.000 0.999 27 I CA -2.842 58.293 61.300 -0.276 0.000 1.124 27 I CB 1.905 39.645 38.000 -0.434 0.000 1.289 27 I HN 0.331 nan 8.210 nan 0.000 0.441 28 P HA 0.054 nan 4.420 nan 0.000 0.262 28 P C -1.397 176.001 177.300 0.163 0.000 1.199 28 P CA 0.503 63.637 63.100 0.056 0.000 0.763 28 P CB 0.042 31.779 31.700 0.061 0.000 0.790 29 Y N 1.593 121.874 120.300 -0.032 0.000 2.604 29 Y HA 0.072 4.622 4.550 0.000 0.000 0.331 29 Y C 1.157 177.046 175.900 -0.018 0.000 1.158 29 Y CA -0.894 57.192 58.100 -0.024 0.000 1.056 29 Y CB 1.475 39.916 38.460 -0.032 0.000 1.330 29 Y HN 0.370 nan 8.280 nan 0.000 0.457 30 E N 2.385 122.259 120.200 -0.543 0.000 2.208 30 E HA -0.002 4.348 4.350 0.001 0.000 0.193 30 E C -0.265 176.173 176.600 -0.270 0.000 0.988 30 E CA 0.977 57.154 56.400 -0.373 0.000 0.828 30 E CB 0.532 29.996 29.700 -0.393 0.000 0.763 30 E HN 0.592 nan 8.360 nan 0.000 0.478 31 R N -0.510 119.810 120.500 -0.299 0.000 2.902 31 R HA 0.714 5.055 4.340 0.001 0.000 0.258 31 R C -0.121 176.300 176.300 0.202 0.000 1.071 31 R CA -0.328 55.780 56.100 0.012 0.000 1.024 31 R CB 2.069 32.403 30.300 0.056 0.000 1.184 31 R HN 0.119 nan 8.270 nan 0.000 0.492 32 G N 0.242 109.114 108.800 0.121 0.000 2.695 32 G HA2 0.477 4.437 3.960 0.001 0.000 0.290 32 G HA3 0.477 4.437 3.960 0.001 0.000 0.290 32 G C -1.335 173.593 174.900 0.046 0.000 1.410 32 G CA -0.926 44.222 45.100 0.081 0.000 0.844 32 G HN 0.270 nan 8.290 nan 0.000 0.478 33 L N 0.428 121.651 121.223 0.001 0.000 2.380 33 L HA 0.381 4.721 4.340 0.001 0.000 0.273 33 L C -0.006 176.837 176.870 -0.045 0.000 1.138 33 L CA -0.608 54.221 54.840 -0.017 0.000 0.832 33 L CB 1.257 43.271 42.059 -0.075 0.000 1.124 33 L HN 0.396 nan 8.230 nan 0.000 0.454 34 L N 3.204 124.434 121.223 0.011 0.000 2.265 34 L HA 0.794 5.135 4.340 0.001 0.000 0.288 34 L C 0.125 177.019 176.870 0.040 0.000 1.058 34 L CA 0.542 55.396 54.840 0.024 0.000 0.809 34 L CB 0.897 42.992 42.059 0.059 0.000 1.179 34 L HN 0.616 nan 8.230 nan 0.000 0.429 35 G N 1.182 109.970 108.800 -0.021 0.000 2.600 35 G HA2 0.422 4.382 3.960 0.001 0.000 0.293 35 G HA3 0.422 4.382 3.960 0.001 0.000 0.293 35 G C 0.046 174.965 174.900 0.031 0.000 1.408 35 G CA 0.147 45.262 45.100 0.024 0.000 0.782 35 G HN 0.863 nan 8.290 nan 0.000 0.482 36 H N -1.340 117.769 119.070 0.066 0.000 2.428 36 H HA 0.318 4.875 4.556 0.001 0.000 0.296 36 H C 2.210 177.557 175.328 0.033 0.000 1.062 36 H CA 2.552 58.627 56.048 0.046 0.000 1.350 36 H CB -0.262 29.532 29.762 0.053 0.000 1.403 36 H HN 0.917 nan 8.280 nan 0.000 0.533 37 S N 0.380 116.106 115.700 0.044 0.000 2.448 37 S HA 0.170 4.641 4.470 0.001 0.000 0.271 37 S C 1.149 175.746 174.600 -0.004 0.000 1.145 37 S CA 0.247 58.469 58.200 0.037 0.000 1.022 37 S CB 0.488 63.744 63.200 0.092 0.000 1.202 37 S HN 0.592 nan 8.310 nan 0.000 0.479 38 D N -0.165 120.225 120.400 -0.017 0.000 2.378 38 D HA 0.221 4.862 4.640 0.001 0.000 0.227 38 D C 1.044 177.251 176.300 -0.156 0.000 1.012 38 D CA 0.746 54.703 54.000 -0.072 0.000 0.905 38 D CB -0.817 39.941 40.800 -0.070 0.000 0.895 38 D HN 1.211 nan 8.370 nan 0.000 0.532 39 A N 0.260 122.968 122.820 -0.187 0.000 2.832 39 A HA -0.238 4.083 4.320 0.001 0.000 0.280 39 A C 0.367 177.617 177.584 -0.558 0.000 1.464 39 A CA 0.728 52.474 52.037 -0.486 0.000 0.804 39 A CB -2.408 16.217 19.000 -0.625 0.000 1.020 39 A HN 0.408 nan 8.150 nan 0.000 0.563 40 D N 0.145 120.190 120.400 -0.593 0.000 2.367 40 D HA 0.251 4.892 4.640 0.001 0.000 0.255 40 D C 1.221 177.156 176.300 -0.609 0.000 1.300 40 D CA 0.921 54.626 54.000 -0.492 0.000 0.959 40 D CB 0.831 41.424 40.800 -0.345 0.000 1.064 40 D HN 0.395 nan 8.370 nan 0.000 0.509 41 V N 5.288 125.035 119.914 -0.278 0.000 2.407 41 V HA -0.219 3.902 4.120 0.001 0.000 0.248 41 V C 2.177 178.230 176.094 -0.068 0.000 1.055 41 V CA 1.304 63.562 62.300 -0.069 0.000 1.049 41 V CB -0.231 31.618 31.823 0.043 0.000 0.662 41 V HN 0.535 nan 8.190 nan 0.000 0.455 42 L N -0.354 120.814 121.223 -0.092 0.000 2.027 42 L HA -0.081 4.260 4.340 0.001 0.000 0.206 42 L C 2.164 179.015 176.870 -0.032 0.000 1.074 42 L CA 2.080 56.888 54.840 -0.053 0.000 0.745 42 L CB -0.551 41.475 42.059 -0.054 0.000 0.898 42 L HN 0.263 nan 8.230 nan 0.000 0.433 43 L N -1.422 119.760 121.223 -0.068 0.000 2.141 43 L HA -0.209 4.132 4.340 0.001 0.000 0.209 43 L C 2.493 179.426 176.870 0.105 0.000 1.094 43 L CA 1.252 56.083 54.840 -0.015 0.000 0.763 43 L CB -0.841 41.190 42.059 -0.047 0.000 0.908 43 L HN 0.453 nan 8.230 nan 0.000 0.437 44 H N -0.384 118.709 119.070 0.038 0.000 2.321 44 H HA -0.134 4.423 4.556 0.002 0.000 0.300 44 H C 2.390 177.767 175.328 0.082 0.000 1.087 44 H CA 0.812 56.910 56.048 0.084 0.000 1.319 44 H CB 0.107 29.939 29.762 0.118 0.000 1.379 44 H HN 0.384 nan 8.280 nan 0.000 0.501 45 A N 1.211 124.135 122.820 0.173 0.000 1.883 45 A HA -0.161 4.159 4.320 0.001 0.000 0.217 45 A C 2.411 180.048 177.584 0.089 0.000 1.186 45 A CA 1.457 53.558 52.037 0.107 0.000 0.624 45 A CB -0.741 18.287 19.000 0.048 0.000 0.822 45 A HN 0.308 nan 8.150 nan 0.000 0.444 46 I N -0.535 120.072 120.570 0.061 0.000 2.179 46 I HA -0.243 3.928 4.170 0.001 0.000 0.242 46 I C 2.618 178.744 176.117 0.014 0.000 1.088 46 I CA 1.786 63.103 61.300 0.028 0.000 1.357 46 I CB -0.809 37.195 38.000 0.005 0.000 1.051 46 I HN 0.259 nan 8.210 nan 0.000 0.409 47 T N 0.129 114.709 114.554 0.044 0.000 2.684 47 T HA -0.211 4.140 4.350 0.001 0.000 0.267 47 T C 1.561 176.308 174.700 0.077 0.000 1.036 47 T CA 1.726 63.835 62.100 0.015 0.000 1.148 47 T CB -0.313 68.646 68.868 0.152 0.000 0.863 47 T HN 0.316 nan 8.240 nan 0.000 0.436 48 D N 0.912 121.429 120.400 0.196 0.000 2.144 48 D HA 0.044 4.685 4.640 0.001 0.000 0.200 48 D C 2.347 178.743 176.300 0.160 0.000 0.978 48 D CA 1.051 55.200 54.000 0.249 0.000 0.833 48 D CB -0.371 40.554 40.800 0.209 0.000 0.961 48 D HN 0.395 nan 8.370 nan 0.000 0.470 49 A N 0.604 123.478 122.820 0.089 0.000 1.933 49 A HA -0.118 4.203 4.320 0.001 0.000 0.218 49 A C 2.379 179.966 177.584 0.005 0.000 1.175 49 A CA 0.874 52.941 52.037 0.049 0.000 0.628 49 A CB -0.674 18.347 19.000 0.035 0.000 0.814 49 A HN 0.200 nan 8.150 nan 0.000 0.444 50 L N -2.156 119.035 121.223 -0.053 0.000 2.056 50 L HA -0.113 4.228 4.340 0.001 0.000 0.207 50 L C 2.415 179.202 176.870 -0.138 0.000 1.078 50 L CA 1.027 55.781 54.840 -0.144 0.000 0.749 50 L CB -0.506 41.405 42.059 -0.247 0.000 0.901 50 L HN 0.334 nan 8.230 nan 0.000 0.433 51 F N 0.335 120.271 119.950 -0.023 0.000 2.171 51 F HA -0.101 4.426 4.527 0.001 0.000 0.300 51 F C 2.448 178.225 175.800 -0.039 0.000 1.090 51 F CA 1.177 59.161 58.000 -0.026 0.000 1.293 51 F CB -1.350 37.671 39.000 0.034 0.000 1.013 51 F HN 0.008 nan 8.300 nan 0.000 0.486 52 G N -0.577 108.316 108.800 0.154 0.000 2.421 52 G HA2 -0.176 3.785 3.960 0.001 0.000 0.216 52 G HA3 -0.176 3.785 3.960 0.001 0.000 0.216 52 G C 1.930 176.823 174.900 -0.010 0.000 1.171 52 G CA 0.865 46.007 45.100 0.069 0.000 0.775 52 G HN 0.447 nan 8.290 nan 0.000 0.543 53 A N 0.972 123.756 122.820 -0.060 0.000 1.933 53 A HA 0.325 4.646 4.320 0.001 0.000 0.218 53 A C 2.615 179.993 177.584 -0.343 0.000 1.175 53 A CA 2.135 54.087 52.037 -0.142 0.000 0.628 53 A CB -0.539 18.385 19.000 -0.128 0.000 0.814 53 A HN 0.832 nan 8.150 nan 0.000 0.444 54 A N -1.740 120.826 122.820 -0.423 0.000 2.251 54 A HA 0.503 4.823 4.320 0.001 0.000 0.209 54 A C 1.378 178.804 177.584 -0.263 0.000 1.187 54 A CA 1.085 52.660 52.037 -0.770 0.000 0.823 54 A CB -0.908 17.760 19.000 -0.553 0.000 0.846 54 A HN 2.030 nan 8.150 nan 0.000 0.486 55 A N -1.203 121.560 122.820 -0.095 0.000 2.739 55 A HA -0.154 4.167 4.320 0.001 0.000 0.296 55 A C 0.660 178.284 177.584 0.066 0.000 1.488 55 A CA 1.168 53.212 52.037 0.012 0.000 0.746 55 A CB -2.303 16.713 19.000 0.026 0.000 1.047 55 A HN 0.668 nan 8.150 nan 0.000 0.477 56 L N -1.353 119.945 121.223 0.124 0.000 2.667 56 L HA 0.483 4.823 4.340 0.001 0.000 0.232 56 L C 1.691 178.623 176.870 0.102 0.000 1.138 56 L CA 0.508 55.455 54.840 0.178 0.000 0.921 56 L CB -0.195 42.057 42.059 0.321 0.000 1.180 56 L HN 1.462 nan 8.230 nan 0.000 0.487 57 G N 1.419 110.244 108.800 0.042 0.000 2.754 57 G HA2 -0.241 3.720 3.960 0.001 0.000 0.241 57 G HA3 -0.241 3.720 3.960 0.001 0.000 0.241 57 G C -0.970 173.920 174.900 -0.017 0.000 1.281 57 G CA 0.049 45.115 45.100 -0.056 0.000 0.971 57 G HN 0.414 nan 8.290 nan 0.000 0.569 58 D N -1.763 118.552 120.400 -0.142 0.000 2.664 58 D HA 0.769 5.409 4.640 0.001 0.000 0.292 58 D C 1.650 177.854 176.300 -0.161 0.000 1.214 58 D CA 0.598 54.582 54.000 -0.027 0.000 0.932 58 D CB 0.438 41.252 40.800 0.023 0.000 1.420 58 D HN 1.669 nan 8.370 nan 0.000 0.471 59 I N 0.355 120.996 120.570 0.119 0.000 2.179 59 I HA 0.134 4.305 4.170 0.001 0.000 0.242 59 I C 2.036 178.159 176.117 0.010 0.000 1.088 59 I CA 2.116 63.551 61.300 0.226 0.000 1.357 59 I CB -1.538 36.715 38.000 0.421 0.000 1.051 59 I HN 0.669 nan 8.210 nan 0.000 0.409 60 G N -0.809 107.989 108.800 -0.003 0.000 3.229 60 G HA2 0.124 4.085 3.960 0.001 0.000 0.214 60 G HA3 0.124 4.085 3.960 0.001 0.000 0.214 60 G C 1.407 176.215 174.900 -0.154 0.000 1.256 60 G CA 0.441 45.515 45.100 -0.043 0.000 1.042 60 G HN 0.674 nan 8.290 nan 0.000 0.497 61 R N -1.610 118.701 120.500 -0.316 0.000 2.492 61 R HA 0.105 4.446 4.340 0.001 0.000 0.219 61 R C 1.160 177.060 176.300 -0.667 0.000 0.886 61 R CA -0.092 55.724 56.100 -0.473 0.000 1.003 61 R CB 0.302 30.251 30.300 -0.585 0.000 1.345 61 R HN 0.425 nan 8.270 nan 0.000 0.631 62 H N -0.937 117.715 119.070 -0.696 0.000 2.506 62 H HA 0.159 4.715 4.556 0.001 0.000 0.289 62 H C 0.085 175.030 175.328 -0.638 0.000 1.009 62 H CA 0.608 56.153 56.048 -0.839 0.000 1.303 62 H CB 0.388 29.332 29.762 -1.363 0.000 1.453 62 H HN -0.058 nan 8.280 nan 0.000 0.526 74 D N 1.320 121.693 120.400 -0.045 0.000 2.393 74 D HA 0.392 5.032 4.640 0.001 0.000 0.246 74 D C 1.143 177.412 176.300 -0.052 0.000 1.275 74 D CA 0.447 54.423 54.000 -0.040 0.000 0.979 74 D CB 0.347 41.124 40.800 -0.038 0.000 1.101 74 D HN 0.180 nan 8.370 nan 0.000 0.505 75 S N -0.925 114.758 115.700 -0.028 0.000 2.402 75 S HA -0.105 4.365 4.470 0.001 0.000 0.229 75 S C 1.809 176.384 174.600 -0.043 0.000 1.021 75 S CA 0.653 58.849 58.200 -0.006 0.000 0.974 75 S CB -0.224 62.966 63.200 -0.017 0.000 0.800 75 S HN 0.389 nan 8.310 nan 0.000 0.484 76 R N 1.162 121.631 120.500 -0.051 0.000 2.075 76 R HA 0.032 4.373 4.340 0.001 0.000 0.232 76 R C 2.616 178.880 176.300 -0.059 0.000 1.126 76 R CA 1.210 57.280 56.100 -0.050 0.000 0.963 76 R CB -0.509 29.766 30.300 -0.042 0.000 0.858 76 R HN 0.399 nan 8.270 nan 0.000 0.435 77 A N 1.478 124.256 122.820 -0.069 0.000 1.902 77 A HA -0.125 4.196 4.320 0.001 0.000 0.217 77 A C 2.203 179.709 177.584 -0.130 0.000 1.181 77 A CA 1.168 53.158 52.037 -0.078 0.000 0.623 77 A CB -0.538 18.419 19.000 -0.071 0.000 0.818 77 A HN 0.166 nan 8.150 nan 0.000 0.443 78 L N -1.182 119.914 121.223 -0.212 0.000 2.093 78 L HA -0.141 4.199 4.340 0.001 0.000 0.208 78 L C 2.532 179.276 176.870 -0.210 0.000 1.085 78 L CA 0.941 55.530 54.840 -0.417 0.000 0.755 78 L CB -0.536 41.176 42.059 -0.579 0.000 0.904 78 L HN 0.436 nan 8.230 nan 0.000 0.435 79 L N 0.028 121.189 121.223 -0.105 0.000 2.056 79 L HA -0.154 4.186 4.340 0.001 0.000 0.207 79 L C 2.730 179.563 176.870 -0.062 0.000 1.078 79 L CA 1.620 56.421 54.840 -0.066 0.000 0.749 79 L CB -0.483 41.548 42.059 -0.046 0.000 0.901 79 L HN 0.076 nan 8.230 nan 0.000 0.433 80 R N -0.612 119.857 120.500 -0.051 0.000 2.081 80 R HA -0.206 4.135 4.340 0.001 0.000 0.235 80 R C 2.198 178.495 176.300 -0.005 0.000 1.131 80 R CA 1.475 57.557 56.100 -0.029 0.000 0.960 80 R CB -0.375 29.911 30.300 -0.024 0.000 0.856 80 R HN 0.355 nan 8.270 nan 0.000 0.436 81 E N 0.745 120.952 120.200 0.011 0.000 2.077 81 E HA -0.188 4.162 4.350 0.001 0.000 0.193 81 E C 1.940 178.639 176.600 0.164 0.000 0.989 81 E CA 1.306 57.772 56.400 0.109 0.000 0.800 81 E CB -0.489 29.312 29.700 0.170 0.000 0.746 81 E HN 0.323 nan 8.360 nan 0.000 0.452 82 C N 0.212 119.583 119.300 0.119 0.000 2.413 82 C HA -0.070 4.391 4.460 0.001 0.000 0.276 82 C C 2.787 177.659 174.990 -0.197 0.000 1.236 82 C CA 1.750 60.681 59.018 -0.147 0.000 1.735 82 C CB -1.431 26.044 27.740 -0.442 0.000 2.031 82 C HN 0.557 nan 8.230 nan 0.000 0.474 83 A N -0.512 122.238 122.820 -0.116 0.000 1.940 83 A HA -0.147 4.174 4.320 0.001 0.000 0.219 83 A C 2.451 180.025 177.584 -0.017 0.000 1.176 83 A CA 2.329 54.322 52.037 -0.073 0.000 0.631 83 A CB -1.275 17.697 19.000 -0.047 0.000 0.814 83 A HN 0.703 nan 8.150 nan 0.000 0.446 84 S N -0.579 115.129 115.700 0.013 0.000 2.356 84 S HA -0.191 4.280 4.470 0.001 0.000 0.223 84 S C 2.207 176.843 174.600 0.060 0.000 1.032 84 S CA 1.473 59.698 58.200 0.041 0.000 1.005 84 S CB -0.334 62.900 63.200 0.057 0.000 0.867 84 S HN 0.639 nan 8.310 nan 0.000 0.449 85 R N 0.170 120.716 120.500 0.077 0.000 2.092 85 R HA -0.015 4.326 4.340 0.001 0.000 0.231 85 R C 2.270 178.642 176.300 0.119 0.000 1.119 85 R CA 1.379 57.544 56.100 0.107 0.000 0.970 85 R CB -0.692 29.692 30.300 0.142 0.000 0.864 85 R HN 0.344 nan 8.270 nan 0.000 0.440 86 V N 1.290 121.246 119.914 0.069 0.000 2.295 86 V HA -0.266 3.855 4.120 0.001 0.000 0.246 86 V C 2.522 178.726 176.094 0.185 0.000 1.049 86 V CA 2.098 64.460 62.300 0.103 0.000 1.024 86 V CB -0.741 31.073 31.823 -0.015 0.000 0.648 86 V HN 0.394 nan 8.190 nan 0.000 0.447 87 A N -0.796 122.087 122.820 0.105 0.000 1.930 87 A HA -0.281 4.040 4.320 0.001 0.000 0.217 87 A C 2.161 179.787 177.584 0.070 0.000 1.175 87 A CA 2.002 54.088 52.037 0.083 0.000 0.627 87 A CB -0.554 18.473 19.000 0.046 0.000 0.815 87 A HN 0.536 nan 8.150 nan 0.000 0.443 88 Q N -0.086 119.760 119.800 0.077 0.000 2.096 88 Q HA -0.099 4.242 4.340 0.001 0.000 0.204 88 Q C 1.916 177.956 176.000 0.067 0.000 0.982 88 Q CA 2.072 57.914 55.803 0.065 0.000 0.850 88 Q CB -0.543 28.239 28.738 0.075 0.000 0.901 88 Q HN 0.595 nan 8.270 nan 0.000 0.422 89 A N -1.288 121.610 122.820 0.130 0.000 2.209 89 A HA 0.310 4.631 4.320 0.001 0.000 0.212 89 A C 1.451 178.996 177.584 -0.065 0.000 1.158 89 A CA 0.972 53.097 52.037 0.148 0.000 0.742 89 A CB -0.566 18.670 19.000 0.393 0.000 0.790 89 A HN 0.674 nan 8.150 nan 0.000 0.472 90 G N -2.489 106.259 108.800 -0.086 0.000 2.134 90 G HA2 -0.195 3.766 3.960 0.001 0.000 0.209 90 G HA3 -0.195 3.766 3.960 0.001 0.000 0.209 90 G C -0.156 174.519 174.900 -0.374 0.000 0.993 90 G CA -0.040 44.910 45.100 -0.250 0.000 0.669 90 G HN 0.311 nan 8.290 nan 0.000 0.519 91 F N 1.045 120.988 119.950 -0.012 0.000 2.422 91 F HA 0.762 5.290 4.527 0.001 0.000 0.333 91 F C 0.630 176.417 175.800 -0.021 0.000 1.095 91 F CA -0.280 57.709 58.000 -0.019 0.000 1.038 91 F CB 2.009 41.005 39.000 -0.005 0.000 1.156 91 F HN 0.301 nan 8.300 nan 0.000 0.483 92 A N 3.731 126.643 122.820 0.154 0.000 2.324 92 A HA 0.759 5.080 4.320 0.001 0.000 0.330 92 A C -0.582 177.064 177.584 0.103 0.000 1.165 92 A CA -0.698 51.393 52.037 0.090 0.000 0.813 92 A CB 0.448 19.471 19.000 0.038 0.000 1.197 92 A HN 0.729 nan 8.150 nan 0.000 0.484 93 I N 2.844 123.457 120.570 0.070 0.000 2.416 93 I HA 0.224 4.395 4.170 0.001 0.000 0.288 93 I C 1.135 177.293 176.117 0.068 0.000 1.051 93 I CA -0.574 60.761 61.300 0.058 0.000 1.375 93 I CB 0.913 38.926 38.000 0.022 0.000 1.407 93 I HN 0.735 nan 8.210 nan 0.000 0.516 94 R N 4.176 124.732 120.500 0.094 0.000 2.074 94 R HA 0.190 4.531 4.340 0.001 0.000 0.218 94 R C 0.254 176.593 176.300 0.065 0.000 1.137 94 R CA 0.707 56.871 56.100 0.106 0.000 0.998 94 R CB -0.266 30.148 30.300 0.190 0.000 0.895 94 R HN 0.844 nan 8.270 nan 0.000 0.442 95 N N -0.824 117.907 118.700 0.051 0.000 2.710 95 N HA 0.129 4.870 4.740 0.001 0.000 0.257 95 N C -1.523 173.997 175.510 0.017 0.000 1.327 95 N CA -0.470 52.596 53.050 0.027 0.000 0.861 95 N CB 2.063 40.561 38.487 0.020 0.000 1.532 95 N HN -0.228 nan 8.380 nan 0.000 0.499 96 V N 0.712 120.631 119.914 0.008 0.000 2.588 96 V HA 0.439 4.560 4.120 0.001 0.000 0.304 96 V C -0.926 175.170 176.094 0.003 0.000 1.042 96 V CA -0.471 61.831 62.300 0.003 0.000 0.877 96 V CB 1.591 33.413 31.823 -0.003 0.000 0.996 96 V HN 0.870 nan 8.190 nan 0.000 0.425 97 D N 2.309 122.712 120.400 0.005 0.000 2.433 97 D HA 0.845 5.486 4.640 0.001 0.000 0.236 97 D C -0.701 175.604 176.300 0.008 0.000 1.026 97 D CA -0.026 53.976 54.000 0.005 0.000 0.884 97 D CB 2.459 43.262 40.800 0.004 0.000 1.384 97 D HN 0.749 nan 8.370 nan 0.000 0.477 98 S N 0.118 115.822 115.700 0.007 0.000 2.588 98 S HA 0.752 5.223 4.470 0.001 0.000 0.269 98 S C -1.291 173.314 174.600 0.008 0.000 1.157 98 S CA -0.843 57.363 58.200 0.010 0.000 0.824 98 S CB 1.708 64.911 63.200 0.005 0.000 1.126 98 S HN 0.294 nan 8.310 nan 0.000 0.464 99 T N 1.629 116.189 114.554 0.010 0.000 2.928 99 T HA 0.537 4.887 4.350 0.001 0.000 0.296 99 T C -0.703 173.997 174.700 -0.000 0.000 1.000 99 T CA -0.465 61.639 62.100 0.006 0.000 0.989 99 T CB 0.662 69.538 68.868 0.013 0.000 1.005 99 T HN 0.638 nan 8.240 nan 0.000 0.442 100 I N 3.545 124.110 120.570 -0.009 0.000 2.331 100 I HA 0.475 4.645 4.170 0.001 0.000 0.292 100 I C -0.344 175.762 176.117 -0.017 0.000 0.998 100 I CA -0.752 60.536 61.300 -0.019 0.000 1.267 100 I CB 1.091 39.075 38.000 -0.028 0.000 1.386 100 I HN 0.483 nan 8.210 nan 0.000 0.476 101 I N 6.253 126.813 120.570 -0.017 0.000 2.328 101 I HA 0.648 4.818 4.170 0.001 0.000 0.287 101 I C -0.003 176.099 176.117 -0.025 0.000 1.012 101 I CA -0.108 61.181 61.300 -0.018 0.000 1.195 101 I CB 1.237 39.230 38.000 -0.011 0.000 1.350 101 I HN 0.685 nan 8.210 nan 0.000 0.464 102 A N 4.587 127.387 122.820 -0.033 0.000 2.459 102 A HA 0.461 4.782 4.320 0.001 0.000 0.296 102 A C 0.052 177.611 177.584 -0.041 0.000 1.039 102 A CA -0.490 51.521 52.037 -0.045 0.000 0.698 102 A CB 1.872 20.825 19.000 -0.079 0.000 1.261 102 A HN 0.580 nan 8.150 nan 0.000 0.405 103 Q N 1.144 120.927 119.800 -0.028 0.000 2.123 103 Q HA 0.356 4.697 4.340 0.001 0.000 0.199 103 Q C 0.510 176.501 176.000 -0.015 0.000 0.966 103 Q CA 2.121 57.916 55.803 -0.013 0.000 0.845 103 Q CB 0.139 28.881 28.738 0.006 0.000 0.907 103 Q HN 1.399 nan 8.270 nan 0.000 0.439 104 A N -0.292 122.501 122.820 -0.044 0.000 2.594 104 A HA 0.666 4.987 4.320 0.001 0.000 0.295 104 A C -2.719 174.652 177.584 -0.354 0.000 1.071 104 A CA -1.307 50.681 52.037 -0.082 0.000 0.685 104 A CB 1.097 20.140 19.000 0.072 0.000 1.285 104 A HN 0.105 nan 8.150 nan 0.000 0.405 105 P HA 0.342 nan 4.420 nan 0.000 0.306 105 P C -0.956 176.293 177.300 -0.085 0.000 1.309 105 P CA -0.463 62.526 63.100 -0.186 0.000 0.759 105 P CB 0.482 32.080 31.700 -0.170 0.000 1.314 106 K N 0.602 121.001 120.400 -0.001 0.000 2.447 106 K HA 0.118 4.439 4.320 0.001 0.000 0.281 106 K C 0.988 177.631 176.600 0.071 0.000 1.031 106 K CA 0.211 56.512 56.287 0.024 0.000 1.019 106 K CB 0.089 32.609 32.500 0.032 0.000 0.918 106 K HN 0.422 nan 8.250 nan 0.000 0.476 107 L N 1.777 123.030 121.223 0.050 0.000 2.515 107 L HA 0.037 4.378 4.340 0.001 0.000 0.223 107 L C 2.164 179.082 176.870 0.079 0.000 1.079 107 L CA 0.331 55.229 54.840 0.096 0.000 0.857 107 L CB -0.174 41.898 42.059 0.021 0.000 1.050 107 L HN 0.698 nan 8.230 nan 0.000 0.476 108 A N 1.538 124.366 122.820 0.014 0.000 1.903 108 A HA -0.167 4.153 4.320 0.001 0.000 0.219 108 A C -0.171 177.366 177.584 -0.079 0.000 1.191 108 A CA 1.980 54.003 52.037 -0.024 0.000 0.638 108 A CB -1.821 17.162 19.000 -0.029 0.000 0.823 108 A HN 0.267 nan 8.150 nan 0.000 0.451 109 P HA -0.087 nan 4.420 nan 0.000 0.225 109 P C 0.256 177.293 177.300 -0.438 0.000 1.148 109 P CA 1.395 64.287 63.100 -0.348 0.000 0.779 109 P CB -0.148 31.238 31.700 -0.523 0.000 0.780 110 H N -2.663 116.393 119.070 -0.022 0.000 2.652 110 H HA 0.180 4.736 4.556 0.001 0.000 0.274 110 H C 1.744 177.057 175.328 -0.025 0.000 1.021 110 H CA -0.340 55.694 56.048 -0.024 0.000 1.187 110 H CB -0.120 29.625 29.762 -0.030 0.000 1.505 110 H HN -0.042 nan 8.280 nan 0.000 0.530 111 I N 1.288 121.886 120.570 0.047 0.000 2.118 111 I HA -0.259 3.912 4.170 0.001 0.000 0.241 111 I C 1.372 177.496 176.117 0.012 0.000 1.070 111 I CA 1.548 62.861 61.300 0.023 0.000 1.327 111 I CB -0.499 37.503 38.000 0.003 0.000 1.034 111 I HN 0.313 nan 8.210 nan 0.000 0.405 112 D N 0.708 121.108 120.400 0.000 0.000 2.219 112 D HA -0.064 4.577 4.640 0.001 0.000 0.205 112 D C 2.224 178.526 176.300 0.004 0.000 0.970 112 D CA 1.257 55.255 54.000 -0.003 0.000 0.851 112 D CB -0.001 40.792 40.800 -0.011 0.000 0.943 112 D HN 0.319 nan 8.370 nan 0.000 0.488 113 A N 0.554 123.384 122.820 0.016 0.000 1.898 113 A HA -0.140 4.181 4.320 0.001 0.000 0.216 113 A C 2.237 179.830 177.584 0.015 0.000 1.181 113 A CA 1.088 53.137 52.037 0.021 0.000 0.620 113 A CB -0.488 18.538 19.000 0.044 0.000 0.819 113 A HN 0.123 nan 8.150 nan 0.000 0.442 114 M N -0.986 118.625 119.600 0.018 0.000 2.073 114 M HA -0.224 4.257 4.480 0.001 0.000 0.258 114 M C 2.425 178.722 176.300 -0.004 0.000 1.070 114 M CA 2.281 57.583 55.300 0.002 0.000 1.103 114 M CB -0.441 32.161 32.600 0.002 0.000 1.321 114 M HN 0.546 nan 8.290 nan 0.000 0.405 115 R N 0.667 121.167 120.500 -0.001 0.000 2.096 115 R HA -0.134 4.207 4.340 0.001 0.000 0.235 115 R C 2.140 178.438 176.300 -0.004 0.000 1.127 115 R CA 1.615 57.713 56.100 -0.004 0.000 0.968 115 R CB -0.304 29.994 30.300 -0.002 0.000 0.861 115 R HN 0.355 nan 8.270 nan 0.000 0.440 116 A N 1.491 124.309 122.820 -0.003 0.000 1.883 116 A HA -0.210 4.110 4.320 0.001 0.000 0.217 116 A C 1.790 179.371 177.584 -0.006 0.000 1.186 116 A CA 1.768 53.803 52.037 -0.004 0.000 0.624 116 A CB -0.681 18.318 19.000 -0.002 0.000 0.822 116 A HN 0.457 nan 8.150 nan 0.000 0.444 117 N N 0.232 118.927 118.700 -0.008 0.000 2.069 117 N HA -0.133 4.608 4.740 0.001 0.000 0.191 117 N C 1.605 177.106 175.510 -0.016 0.000 1.031 117 N CA 1.778 54.820 53.050 -0.013 0.000 0.852 117 N CB -0.553 37.924 38.487 -0.017 0.000 1.018 117 N HN 0.584 nan 8.380 nan 0.000 0.423 118 I N 0.949 121.510 120.570 -0.016 0.000 2.226 118 I HA -0.219 3.952 4.170 0.001 0.000 0.245 118 I C 2.296 178.404 176.117 -0.015 0.000 1.100 118 I CA 1.105 62.394 61.300 -0.017 0.000 1.374 118 I CB -0.328 37.662 38.000 -0.016 0.000 1.057 118 I HN 0.066 nan 8.210 nan 0.000 0.413 119 A N 0.712 123.526 122.820 -0.010 0.000 1.902 119 A HA -0.163 4.158 4.320 0.001 0.000 0.217 119 A C 2.533 180.113 177.584 -0.008 0.000 1.181 119 A CA 1.926 53.959 52.037 -0.007 0.000 0.623 119 A CB -0.857 18.140 19.000 -0.004 0.000 0.818 119 A HN 0.432 nan 8.150 nan 0.000 0.443 120 A N 0.115 122.930 122.820 -0.009 0.000 1.855 120 A HA -0.161 4.160 4.320 0.001 0.000 0.215 120 A C 1.756 179.334 177.584 -0.011 0.000 1.191 120 A CA 1.810 53.842 52.037 -0.009 0.000 0.613 120 A CB -0.624 18.370 19.000 -0.009 0.000 0.829 120 A HN 0.436 nan 8.150 nan 0.000 0.442 121 D N -0.055 120.335 120.400 -0.016 0.000 2.178 121 D HA -0.083 4.558 4.640 0.001 0.000 0.201 121 D C 1.597 177.884 176.300 -0.022 0.000 0.980 121 D CA 0.960 54.948 54.000 -0.021 0.000 0.842 121 D CB -0.188 40.596 40.800 -0.027 0.000 0.948 121 D HN 0.458 nan 8.370 nan 0.000 0.472 122 L N -0.127 121.084 121.223 -0.020 0.000 2.607 122 L HA 0.058 4.399 4.340 0.001 0.000 0.228 122 L C 0.150 177.014 176.870 -0.009 0.000 1.123 122 L CA -0.119 54.709 54.840 -0.020 0.000 0.890 122 L CB 0.070 42.116 42.059 -0.022 0.000 1.103 122 L HN -0.100 nan 8.230 nan 0.000 0.468 123 D N 1.314 121.711 120.400 -0.006 0.000 2.689 123 D HA -0.208 4.432 4.640 0.001 0.000 0.237 123 D C -0.613 175.689 176.300 0.002 0.000 1.148 123 D CA 0.738 54.737 54.000 -0.001 0.000 0.656 123 D CB -0.985 39.816 40.800 0.001 0.000 1.050 123 D HN 0.170 nan 8.370 nan 0.000 0.426 124 L N 0.178 121.401 121.223 0.001 0.000 2.342 124 L HA 0.645 4.986 4.340 0.001 0.000 0.271 124 L C -1.657 175.216 176.870 0.004 0.000 1.008 124 L CA -1.970 52.873 54.840 0.005 0.000 0.818 124 L CB 1.861 43.923 42.059 0.005 0.000 1.296 124 L HN -0.074 nan 8.230 nan 0.000 0.427 125 P HA 0.083 nan 4.420 nan 0.000 0.272 125 P C 0.808 178.110 177.300 0.004 0.000 1.223 125 P CA -0.312 62.791 63.100 0.005 0.000 0.784 125 P CB 1.087 32.792 31.700 0.007 0.000 0.923 126 L N 1.037 122.261 121.223 0.002 0.000 2.127 126 L HA -0.206 4.135 4.340 0.001 0.000 0.211 126 L C 1.788 178.659 176.870 0.001 0.000 1.089 126 L CA 1.988 56.828 54.840 0.001 0.000 0.757 126 L CB -0.788 41.270 42.059 -0.001 0.000 0.899 126 L HN 0.485 nan 8.230 nan 0.000 0.434 127 D N -0.686 119.716 120.400 0.003 0.000 2.352 127 D HA -0.142 4.499 4.640 0.001 0.000 0.232 127 D C 1.534 177.837 176.300 0.005 0.000 1.055 127 D CA 0.515 54.517 54.000 0.003 0.000 0.891 127 D CB -0.107 40.694 40.800 0.003 0.000 0.897 127 D HN 0.252 nan 8.370 nan 0.000 0.529 128 R N -0.403 120.101 120.500 0.007 0.000 2.472 128 R HA 0.300 4.640 4.340 0.001 0.000 0.279 128 R C -0.612 175.692 176.300 0.007 0.000 0.953 128 R CA -0.160 55.946 56.100 0.010 0.000 1.088 128 R CB 1.470 31.780 30.300 0.016 0.000 1.197 128 R HN 0.012 nan 8.270 nan 0.000 0.536 129 V N 0.927 120.842 119.914 0.003 0.000 2.588 129 V HA 0.330 4.451 4.120 0.001 0.000 0.304 129 V C -0.961 175.133 176.094 -0.001 0.000 1.042 129 V CA -1.042 61.258 62.300 0.000 0.000 0.877 129 V CB 1.989 33.811 31.823 -0.002 0.000 0.996 129 V HN 0.112 nan 8.190 nan 0.000 0.425 130 N N 2.597 121.296 118.700 -0.001 0.000 2.260 130 N HA 0.751 5.492 4.740 0.001 0.000 0.293 130 N C -1.610 173.899 175.510 -0.002 0.000 1.058 130 N CA -0.319 52.730 53.050 -0.002 0.000 0.824 130 N CB 2.311 40.797 38.487 -0.001 0.000 1.551 130 N HN 0.392 nan 8.380 nan 0.000 0.475 131 V N 2.782 122.695 119.914 -0.002 0.000 2.531 131 V HA 0.509 4.629 4.120 0.001 0.000 0.301 131 V C -0.528 175.564 176.094 -0.003 0.000 1.034 131 V CA -0.761 61.537 62.300 -0.003 0.000 0.865 131 V CB 1.626 33.447 31.823 -0.004 0.000 0.995 131 V HN 0.578 nan 8.190 nan 0.000 0.424 132 K N 2.822 123.221 120.400 -0.002 0.000 2.259 132 K HA 0.905 5.225 4.320 0.001 0.000 0.249 132 K C -0.561 176.036 176.600 -0.005 0.000 0.942 132 K CA -0.615 55.670 56.287 -0.003 0.000 0.816 132 K CB 2.703 35.202 32.500 -0.002 0.000 1.155 132 K HN 0.784 nan 8.250 nan 0.000 0.428 133 A N 2.384 125.201 122.820 -0.006 0.000 2.350 133 A HA 0.670 4.990 4.320 0.001 0.000 0.324 133 A C -1.008 176.571 177.584 -0.009 0.000 1.118 133 A CA -0.741 51.291 52.037 -0.009 0.000 0.783 133 A CB 0.987 19.982 19.000 -0.008 0.000 1.236 133 A HN 0.492 nan 8.150 nan 0.000 0.457 134 K N 0.845 121.238 120.400 -0.012 0.000 2.508 134 K HA 0.571 4.892 4.320 0.001 0.000 0.260 134 K C -0.186 176.404 176.600 -0.018 0.000 0.949 134 K CA -0.377 55.902 56.287 -0.012 0.000 0.834 134 K CB 1.998 34.492 32.500 -0.010 0.000 1.365 134 K HN 0.936 nan 8.250 nan 0.000 0.437 135 T N -1.824 112.719 114.554 -0.017 0.000 2.862 135 T HA 0.253 4.603 4.350 0.001 0.000 0.276 135 T C 0.632 175.316 174.700 -0.026 0.000 0.974 135 T CA -0.362 61.726 62.100 -0.021 0.000 0.966 135 T CB 0.793 69.651 68.868 -0.015 0.000 1.072 135 T HN 0.413 nan 8.240 nan 0.000 0.538 136 N N 0.189 118.869 118.700 -0.034 0.000 2.251 136 N HA 0.105 4.846 4.740 0.001 0.000 0.217 136 N C -0.352 175.135 175.510 -0.039 0.000 1.124 136 N CA -0.115 52.906 53.050 -0.047 0.000 0.843 136 N CB -0.394 38.044 38.487 -0.081 0.000 1.024 136 N HN 0.626 nan 8.380 nan 0.000 0.501 137 E N 0.907 121.092 120.200 -0.026 0.000 2.360 137 E HA -0.283 4.067 4.350 0.001 0.000 0.238 137 E C -0.586 176.002 176.600 -0.019 0.000 1.186 137 E CA 0.535 56.924 56.400 -0.019 0.000 0.719 137 E CB -1.354 28.335 29.700 -0.017 0.000 1.236 137 E HN 0.541 nan 8.360 nan 0.000 0.386 138 K N -1.857 118.532 120.400 -0.019 0.000 3.088 138 K HA -0.223 4.097 4.320 0.001 0.000 0.273 138 K C 0.210 176.796 176.600 -0.023 0.000 1.111 138 K CA 0.996 57.275 56.287 -0.014 0.000 0.803 138 K CB -1.410 31.087 32.500 -0.004 0.000 1.226 138 K HN 0.270 nan 8.250 nan 0.000 0.485 139 L N 0.527 121.725 121.223 -0.042 0.000 2.317 139 L HA 0.513 4.854 4.340 0.001 0.000 0.281 139 L C 1.228 178.039 176.870 -0.099 0.000 1.024 139 L CA 0.523 55.330 54.840 -0.055 0.000 0.810 139 L CB 1.720 43.746 42.059 -0.055 0.000 1.240 139 L HN 0.404 nan 8.230 nan 0.000 0.427 140 G N 1.857 110.609 108.800 -0.080 0.000 2.645 140 G HA2 -0.378 3.583 3.960 0.001 0.000 0.239 140 G HA3 -0.378 3.583 3.960 0.001 0.000 0.239 140 G C 0.176 175.027 174.900 -0.082 0.000 1.331 140 G CA 0.598 45.629 45.100 -0.116 0.000 0.890 140 G HN 0.840 nan 8.290 nan 0.000 0.572 141 Y N -1.105 119.211 120.300 0.027 0.000 2.274 141 Y HA 0.235 4.786 4.550 0.001 0.000 0.290 141 Y C 2.745 178.663 175.900 0.030 0.000 1.145 141 Y CA 1.658 59.775 58.100 0.029 0.000 1.203 141 Y CB -0.643 37.836 38.460 0.031 0.000 0.984 141 Y HN 0.373 nan 8.280 nan 0.000 0.533 142 L N 0.655 121.707 121.223 -0.284 0.000 2.093 142 L HA -0.030 4.311 4.340 0.001 0.000 0.208 142 L C 2.753 179.592 176.870 -0.052 0.000 1.085 142 L CA 1.208 55.981 54.840 -0.112 0.000 0.755 142 L CB -1.020 40.912 42.059 -0.211 0.000 0.904 142 L HN 0.493 nan 8.230 nan 0.000 0.435 143 G N -0.229 108.522 108.800 -0.081 0.000 2.443 143 G HA2 -0.172 3.788 3.960 0.001 0.000 0.219 143 G HA3 -0.172 3.788 3.960 0.001 0.000 0.219 143 G C 1.662 176.565 174.900 0.005 0.000 1.131 143 G CA 0.099 45.178 45.100 -0.035 0.000 0.775 143 G HN 0.300 nan 8.290 nan 0.000 0.547 144 R N -0.145 120.370 120.500 0.026 0.000 2.317 144 R HA 0.235 4.575 4.340 0.001 0.000 0.208 144 R C 1.559 177.902 176.300 0.072 0.000 0.914 144 R CA 0.385 56.515 56.100 0.051 0.000 1.060 144 R CB 0.240 30.578 30.300 0.063 0.000 1.015 144 R HN 0.304 nan 8.270 nan 0.000 0.498 145 G N 1.751 110.596 108.800 0.076 0.000 2.176 145 G HA2 -0.308 3.653 3.960 0.001 0.000 0.252 145 G HA3 -0.308 3.653 3.960 0.001 0.000 0.252 145 G C 0.410 175.385 174.900 0.125 0.000 1.024 145 G CA 0.450 45.609 45.100 0.100 0.000 0.755 145 G HN 0.456 nan 8.290 nan 0.000 0.507 146 E N -0.648 119.638 120.200 0.143 0.000 2.371 146 E HA 0.371 4.721 4.350 0.001 0.000 0.194 146 E C 1.496 178.186 176.600 0.151 0.000 1.012 146 E CA 0.601 57.088 56.400 0.144 0.000 0.860 146 E CB 0.377 30.169 29.700 0.154 0.000 0.811 146 E HN 0.758 nan 8.360 nan 0.000 0.502 147 G N 0.172 109.088 108.800 0.193 0.000 2.608 147 G HA2 0.594 4.555 3.960 0.001 0.000 0.291 147 G HA3 0.594 4.555 3.960 0.001 0.000 0.291 147 G C -1.593 173.392 174.900 0.143 0.000 1.425 147 G CA -0.811 44.393 45.100 0.173 0.000 0.787 147 G HN -0.020 nan 8.290 nan 0.000 0.484 148 I N 0.511 121.143 120.570 0.103 0.000 2.533 148 I HA 0.388 4.559 4.170 0.001 0.000 0.290 148 I C -0.320 175.819 176.117 0.036 0.000 1.056 148 I CA -0.599 60.731 61.300 0.050 0.000 1.057 148 I CB 2.385 40.385 38.000 -0.000 0.000 1.240 148 I HN 0.635 nan 8.210 nan 0.000 0.423 149 E N 5.357 125.564 120.200 0.012 0.000 2.212 149 E HA 0.816 5.167 4.350 0.001 0.000 0.270 149 E C -1.437 175.122 176.600 -0.068 0.000 0.956 149 E CA -0.694 55.671 56.400 -0.057 0.000 0.825 149 E CB 2.093 31.788 29.700 -0.008 0.000 1.167 149 E HN 0.690 nan 8.360 nan 0.000 0.400 150 A N 3.366 126.113 122.820 -0.123 0.000 2.414 150 A HA 0.471 4.792 4.320 0.001 0.000 0.306 150 A C -1.234 176.322 177.584 -0.047 0.000 1.054 150 A CA -0.683 51.316 52.037 -0.064 0.000 0.724 150 A CB 1.687 20.659 19.000 -0.046 0.000 1.267 150 A HN 0.675 nan 8.150 nan 0.000 0.418 151 Q N -0.015 119.796 119.800 0.018 0.000 2.377 151 Q HA 0.755 5.096 4.340 0.001 0.000 0.271 151 Q C -0.653 175.376 176.000 0.050 0.000 1.077 151 Q CA -0.751 55.094 55.803 0.070 0.000 0.820 151 Q CB 2.600 31.397 28.738 0.097 0.000 1.347 151 Q HN 1.090 nan 8.270 nan 0.000 0.444 152 A N 0.850 123.706 122.820 0.061 0.000 2.515 152 A HA 0.913 5.234 4.320 0.001 0.000 0.298 152 A C -1.691 175.919 177.584 0.042 0.000 1.059 152 A CA -0.502 51.560 52.037 0.042 0.000 0.698 152 A CB 1.784 20.806 19.000 0.037 0.000 1.289 152 A HN 0.693 nan 8.150 nan 0.000 0.404 153 A N 0.294 123.131 122.820 0.027 0.000 2.414 153 A HA 0.934 5.255 4.320 0.001 0.000 0.306 153 A C -0.320 177.272 177.584 0.013 0.000 1.054 153 A CA 0.024 52.075 52.037 0.022 0.000 0.724 153 A CB 1.444 20.455 19.000 0.018 0.000 1.267 153 A HN 2.493 nan 8.150 nan 0.000 0.418 154 A N 1.339 124.165 122.820 0.010 0.000 2.374 154 A HA 0.687 5.008 4.320 0.001 0.000 0.305 154 A C -1.349 176.244 177.584 0.015 0.000 1.053 154 A CA -0.421 51.618 52.037 0.004 0.000 0.726 154 A CB 1.188 20.179 19.000 -0.014 0.000 1.229 154 A HN 1.690 nan 8.150 nan 0.000 0.431 155 L N 3.867 125.110 121.223 0.033 0.000 2.296 155 L HA 0.784 5.124 4.340 0.001 0.000 0.286 155 L C -0.224 176.715 176.870 0.116 0.000 1.023 155 L CA -0.316 54.570 54.840 0.077 0.000 0.812 155 L CB 1.590 43.693 42.059 0.074 0.000 1.223 155 L HN 0.959 nan 8.230 nan 0.000 0.421 156 V N 3.321 123.318 119.914 0.140 0.000 3.113 156 V HA 0.881 5.001 4.120 0.001 0.000 0.316 156 V C -1.259 174.975 176.094 0.234 0.000 1.125 156 V CA -0.789 61.602 62.300 0.153 0.000 1.026 156 V CB 1.927 33.775 31.823 0.041 0.000 1.080 156 V HN 0.664 nan 8.190 nan 0.000 0.444 157 V N 1.784 121.810 119.914 0.186 0.000 2.733 157 V HA 0.630 4.750 4.120 0.001 0.000 0.306 157 V C -0.094 176.022 176.094 0.037 0.000 1.084 157 V CA -0.503 61.788 62.300 -0.015 0.000 0.905 157 V CB 1.797 33.343 31.823 -0.461 0.000 1.010 157 V HN 1.314 nan 8.190 nan 0.000 0.424 158 R N 0.000 120.465 120.500 -0.059 0.000 2.786 158 R HA 0.000 4.341 4.340 0.001 0.000 0.208 158 R CA 0.000 55.894 56.100 -0.344 0.000 0.921 158 R CB 0.000 29.979 30.300 -0.534 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535