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 1cud_1_B DATA FIRST_RESID 17 DATA SEQUENCE RTTRDDLING NSAScADVIF IYARGSTETG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRATLGDNAL PRGTSSAAIR EMLGLFQQAN TKcPDATLIA DATA SEQUENCE GGYSQGAALA AASIEDLDSA IRDKIAGTVL FGYTKNLQNR GRIPNYPADR DATA SEQUENCE TKVFcKTGDL VcTGSLIVAA PHLAYGPDAE GPAPEFLIEK VRAVRGS 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.311 176.300 0.018 0.000 0.893 17 R CA 0.000 56.108 56.100 0.013 0.000 0.921 17 R CB 0.000 30.306 30.300 0.010 0.000 0.687 18 T N -0.232 114.333 114.554 0.019 0.000 2.929 18 T HA -0.083 nan 4.350 nan 0.000 0.271 18 T C -0.149 174.570 174.700 0.032 0.000 1.085 18 T CA 2.090 64.207 62.100 0.029 0.000 1.125 18 T CB 0.173 69.058 68.868 0.028 0.000 0.874 18 T HN 0.044 8.294 8.240 0.016 0.000 0.494 19 T N 3.118 117.684 114.554 0.020 0.000 2.807 19 T HA 0.249 nan 4.350 nan 0.000 0.279 19 T C -1.192 173.512 174.700 0.006 0.000 0.993 19 T CA -0.560 61.548 62.100 0.013 0.000 0.970 19 T CB 1.347 70.217 68.868 0.003 0.000 0.950 19 T HN -0.453 7.770 8.240 0.015 0.026 0.441 20 R N 4.859 125.359 120.500 0.000 0.000 2.538 20 R HA 0.332 nan 4.340 nan 0.000 0.292 20 R C -1.736 174.538 176.300 -0.044 0.000 1.008 20 R CA -1.847 54.247 56.100 -0.010 0.000 0.896 20 R CB 2.846 33.158 30.300 0.020 0.000 1.187 20 R HN 0.327 8.911 8.270 -0.000 -0.314 0.440 21 D N 4.234 124.587 120.400 -0.077 0.000 2.819 21 D HA 0.199 nan 4.640 nan 0.000 0.326 21 D C -0.185 175.984 176.300 -0.219 0.000 1.408 21 D CA -0.039 53.887 54.000 -0.124 0.000 0.811 21 D CB 1.610 42.346 40.800 -0.107 0.000 1.148 21 D HN 0.423 8.749 8.370 -0.073 0.000 0.457 22 D N 1.890 122.142 120.400 -0.248 0.000 2.221 22 D HA -0.260 nan 4.640 nan 0.000 0.204 22 D C 1.022 176.756 176.300 -0.944 0.000 0.982 22 D CA 3.532 57.217 54.000 -0.524 0.000 0.857 22 D CB -0.084 40.499 40.800 -0.361 0.000 0.934 22 D HN -0.304 7.979 8.370 -0.145 0.000 0.475 23 L N -2.101 118.806 121.223 -0.527 0.000 2.249 23 L HA 0.015 nan 4.340 nan 0.000 0.207 23 L C 0.564 177.222 176.870 -0.354 0.000 1.090 23 L CA 1.707 56.272 54.840 -0.458 0.000 0.802 23 L CB 0.800 42.813 42.059 -0.077 0.000 0.947 23 L HN -0.708 7.515 8.230 -0.298 -0.172 0.453 24 I N -0.329 120.083 120.570 -0.264 0.000 2.406 24 I HA -0.464 nan 4.170 nan 0.000 0.249 24 I C 1.475 177.470 176.117 -0.203 0.000 1.122 24 I CA 3.571 64.763 61.300 -0.181 0.000 1.431 24 I CB -0.016 37.907 38.000 -0.127 0.000 1.087 24 I HN -0.830 7.317 8.210 -0.254 -0.089 0.424 25 N N -1.410 117.131 118.700 -0.265 0.000 2.362 25 N HA -0.005 nan 4.740 nan 0.000 0.211 25 N C -0.573 174.729 175.510 -0.346 0.000 1.170 25 N CA -0.318 52.590 53.050 -0.237 0.000 0.828 25 N CB -1.095 37.266 38.487 -0.210 0.000 1.034 25 N HN 0.315 8.413 8.380 -0.283 0.113 0.475 26 G N -0.330 108.191 108.800 -0.465 0.000 2.372 26 G HA2 -0.116 nan 3.960 nan 0.000 0.286 26 G HA3 -0.116 nan 3.960 nan 0.000 0.286 26 G C -1.000 173.820 174.900 -0.134 0.000 1.153 26 G CA -0.383 44.340 45.100 -0.629 0.000 0.985 26 G HN -0.706 7.203 8.290 -0.382 0.152 0.429 27 N N 5.966 124.685 118.700 0.031 0.000 2.408 27 N HA -0.003 nan 4.740 nan 0.000 0.257 27 N C 0.363 176.022 175.510 0.249 0.000 1.064 27 N CA -1.070 52.052 53.050 0.119 0.000 0.952 27 N CB 1.652 40.199 38.487 0.100 0.000 1.093 27 N HN -0.198 8.199 8.380 0.028 0.000 0.490 28 S N 6.709 122.521 115.700 0.187 0.000 2.440 28 S HA -0.270 nan 4.470 nan 0.000 0.238 28 S C 0.755 175.429 174.600 0.123 0.000 1.010 28 S CA 2.481 60.788 58.200 0.177 0.000 0.972 28 S CB 0.201 63.469 63.200 0.114 0.000 0.774 28 S HN 0.668 9.053 8.310 0.126 0.000 0.501 29 A N -0.638 122.245 122.820 0.105 0.000 2.310 29 A HA 0.087 nan 4.320 nan 0.000 0.230 29 A C -0.885 176.746 177.584 0.080 0.000 1.294 29 A CA 0.510 52.591 52.037 0.073 0.000 0.898 29 A CB -0.729 18.306 19.000 0.057 0.000 0.917 29 A HN -0.185 8.359 8.150 0.107 -0.331 0.491 30 S N -4.339 111.429 115.700 0.114 0.000 2.539 30 S HA 0.008 nan 4.470 nan 0.000 0.176 30 S C -0.975 173.673 174.600 0.080 0.000 0.829 30 S CA -0.272 57.991 58.200 0.105 0.000 0.990 30 S CB -0.641 62.647 63.200 0.147 0.000 1.717 30 S HN -0.543 7.749 8.310 0.156 0.112 0.519 31 c N 2.147 120.685 118.600 -0.103 0.000 2.632 31 c HA 0.070 nan 4.570 nan 0.000 0.415 31 c C 0.671 174.360 174.090 -0.668 0.000 1.332 31 c CA 1.099 57.109 56.329 -0.531 0.000 1.874 31 c CB -0.392 41.913 42.510 -0.341 0.000 2.596 31 c HN 0.148 8.348 8.230 -0.051 0.000 0.590 32 A N 5.339 127.402 122.820 -1.262 0.000 2.386 32 A HA 0.030 nan 4.320 nan 0.000 0.248 32 A C -0.445 176.818 177.584 -0.536 0.000 1.082 32 A CA 0.123 51.672 52.037 -0.813 0.000 0.789 32 A CB 0.662 19.057 19.000 -1.008 0.000 1.025 32 A HN 0.136 6.808 8.150 -2.463 0.000 0.490 33 D N 0.543 120.751 120.400 -0.320 0.000 2.277 33 D HA -0.003 nan 4.640 nan 0.000 0.208 33 D C -0.621 175.531 176.300 -0.246 0.000 0.962 33 D CA 2.357 56.217 54.000 -0.233 0.000 0.865 33 D CB 0.782 41.497 40.800 -0.142 0.000 0.939 33 D HN 0.023 8.235 8.370 -0.263 0.000 0.510 34 V N -1.177 118.551 119.914 -0.310 0.000 2.555 34 V HA 0.659 nan 4.120 nan 0.000 0.302 34 V C -1.826 174.189 176.094 -0.132 0.000 1.038 34 V CA -1.020 61.106 62.300 -0.291 0.000 0.887 34 V CB 2.712 34.177 31.823 -0.596 0.000 0.991 34 V HN -0.626 7.326 8.190 -0.334 0.037 0.434 35 I N 5.000 125.572 120.570 0.003 0.000 2.448 35 I HA 0.488 nan 4.170 nan 0.000 0.281 35 I C -2.135 174.148 176.117 0.277 0.000 1.027 35 I CA -1.037 60.363 61.300 0.166 0.000 1.111 35 I CB 3.162 41.271 38.000 0.181 0.000 1.236 35 I HN 0.904 9.109 8.210 -0.008 0.000 0.452 36 F N 9.887 129.901 119.950 0.106 0.000 2.371 36 F HA 0.487 nan 4.527 nan 0.000 0.363 36 F C -2.355 173.510 175.800 0.108 0.000 1.122 36 F CA -2.788 55.282 58.000 0.115 0.000 1.129 36 F CB 1.408 40.471 39.000 0.104 0.000 1.173 36 F HN 0.770 9.304 8.300 0.389 0.000 0.489 37 I N 8.599 129.113 120.570 -0.094 0.000 2.330 37 I HA 0.122 nan 4.170 nan 0.000 0.286 37 I C -2.625 173.190 176.117 -0.502 0.000 1.025 37 I CA -1.046 60.057 61.300 -0.328 0.000 1.197 37 I CB 1.048 38.788 38.000 -0.432 0.000 1.358 37 I HN 0.077 8.384 8.210 0.162 0.000 0.467 38 Y N 9.597 129.451 120.300 -0.743 0.000 2.328 38 Y HA 0.287 nan 4.550 nan 0.000 0.337 38 Y C -2.469 173.233 175.900 -0.330 0.000 0.966 38 Y CA -2.435 55.282 58.100 -0.639 0.000 1.136 38 Y CB 3.036 40.985 38.460 -0.851 0.000 1.170 38 Y HN 0.433 8.331 8.280 -0.457 0.108 0.470 39 A N 8.773 130.992 122.820 -1.003 0.000 2.280 39 A HA 0.555 nan 4.320 nan 0.000 0.320 39 A C -1.626 175.484 177.584 -0.790 0.000 1.366 39 A CA -1.922 49.651 52.037 -0.773 0.000 0.938 39 A CB 0.758 19.389 19.000 -0.615 0.000 1.157 39 A HN 0.424 8.043 8.150 -0.886 0.000 0.536 40 R N 3.118 123.373 120.500 -0.408 0.000 3.073 40 R HA 0.057 nan 4.340 nan 0.000 0.290 40 R C 0.150 176.519 176.300 0.115 0.000 1.130 40 R CA 0.195 56.280 56.100 -0.025 0.000 1.186 40 R CB 0.552 30.943 30.300 0.151 0.000 1.166 40 R HN -0.293 7.818 8.270 -0.265 0.000 0.563 41 G N -3.688 105.218 108.800 0.176 0.000 2.531 41 G HA2 0.269 nan 3.960 nan 0.000 0.313 41 G HA3 0.269 nan 3.960 nan 0.000 0.313 41 G C -1.562 173.345 174.900 0.013 0.000 1.238 41 G CA -2.014 43.103 45.100 0.028 0.000 0.994 41 G HN -0.314 8.363 8.290 0.253 -0.235 0.493 42 S N -0.314 115.359 115.700 -0.045 0.000 2.546 42 S HA -0.274 nan 4.470 nan 0.000 0.290 42 S C 0.125 174.700 174.600 -0.041 0.000 1.262 42 S CA 1.883 60.046 58.200 -0.062 0.000 1.083 42 S CB 0.016 63.180 63.200 -0.061 0.000 0.859 42 S HN 0.357 8.612 8.310 -0.092 0.000 0.495 43 T N 3.929 118.439 114.554 -0.072 0.000 4.458 43 T HA -0.360 nan 4.350 nan 0.000 0.317 43 T C -0.711 173.987 174.700 -0.002 0.000 0.916 43 T CA 1.531 63.605 62.100 -0.044 0.000 2.068 43 T CB -1.289 67.562 68.868 -0.027 0.000 1.908 43 T HN 0.786 8.843 8.240 -0.128 0.107 0.934 44 E N 1.327 121.534 120.200 0.013 0.000 2.277 44 E HA 0.178 nan 4.350 nan 0.000 0.274 44 E C -0.063 176.562 176.600 0.042 0.000 1.022 44 E CA -0.807 55.631 56.400 0.063 0.000 0.853 44 E CB 2.565 32.343 29.700 0.131 0.000 1.086 44 E HN -0.426 7.901 8.360 -0.014 0.024 0.397 45 T N 4.296 118.880 114.554 0.049 0.000 2.906 45 T HA -0.143 nan 4.350 nan 0.000 0.320 45 T C 0.592 175.317 174.700 0.041 0.000 1.088 45 T CA 0.714 62.835 62.100 0.035 0.000 1.120 45 T CB 0.102 68.990 68.868 0.034 0.000 1.000 45 T HN 0.338 8.614 8.240 0.060 0.000 0.550 46 G N 3.817 112.632 108.800 0.025 0.000 2.578 46 G HA2 -0.356 nan 3.960 nan 0.000 0.313 46 G HA3 -0.356 nan 3.960 nan 0.000 0.313 46 G C -0.512 174.412 174.900 0.039 0.000 1.324 46 G CA 1.205 46.321 45.100 0.026 0.000 0.955 46 G HN 0.159 8.458 8.290 0.015 0.000 0.541 47 N N 0.047 118.773 118.700 0.044 0.000 2.322 47 N HA 0.057 nan 4.740 nan 0.000 0.181 47 N C 1.284 176.848 175.510 0.091 0.000 1.088 47 N CA 1.176 54.258 53.050 0.053 0.000 0.885 47 N CB 1.418 39.916 38.487 0.019 0.000 1.013 47 N HN -0.206 8.194 8.380 0.034 0.000 0.472 48 L N -1.512 119.784 121.223 0.121 0.000 2.269 48 L HA 0.037 nan 4.340 nan 0.000 0.200 48 L C 0.499 177.537 176.870 0.281 0.000 1.069 48 L CA 1.632 56.610 54.840 0.230 0.000 0.804 48 L CB 0.920 43.057 42.059 0.131 0.000 0.987 48 L HN 0.170 8.452 8.230 0.086 0.000 0.468 49 G N -3.227 105.668 108.800 0.158 0.000 2.482 49 G HA2 -0.300 nan 3.960 nan 0.000 0.214 49 G HA3 -0.300 nan 3.960 nan 0.000 0.214 49 G C -0.589 174.359 174.900 0.080 0.000 1.271 49 G CA -0.003 45.187 45.100 0.151 0.000 0.944 49 G HN -0.733 7.623 8.290 0.110 0.000 0.568 50 T N -2.705 111.885 114.554 0.061 0.000 2.937 50 T HA 0.018 nan 4.350 nan 0.000 0.260 50 T C 1.619 176.259 174.700 -0.100 0.000 1.051 50 T CA 2.026 64.118 62.100 -0.013 0.000 1.141 50 T CB 0.135 68.997 68.868 -0.010 0.000 0.879 50 T HN 0.188 8.643 8.240 0.112 -0.148 0.459 51 L N -0.173 120.942 121.223 -0.180 0.000 2.168 51 L HA 0.099 nan 4.340 nan 0.000 0.203 51 L C 1.866 178.507 176.870 -0.381 0.000 1.078 51 L CA 1.491 56.117 54.840 -0.356 0.000 0.780 51 L CB -0.428 41.246 42.059 -0.642 0.000 0.939 51 L HN -0.387 7.777 8.230 -0.110 0.000 0.451 52 G N -0.474 108.067 108.800 -0.433 0.000 2.599 52 G HA2 -0.308 nan 3.960 nan 0.000 0.219 52 G HA3 -0.308 nan 3.960 nan 0.000 0.219 52 G C -1.764 173.039 174.900 -0.161 0.000 1.193 52 G CA 3.358 48.186 45.100 -0.454 0.000 0.778 52 G HN -0.163 7.969 8.290 -0.264 0.000 0.589 53 P HA -0.240 nan 4.420 nan 0.000 0.216 53 P C 2.005 179.277 177.300 -0.046 0.000 1.157 53 P CA 3.504 66.584 63.100 -0.035 0.000 0.880 53 P CB -0.249 31.435 31.700 -0.026 0.000 0.791 54 S N -1.542 114.107 115.700 -0.084 0.000 2.370 54 S HA -0.272 nan 4.470 nan 0.000 0.226 54 S C 2.298 176.858 174.600 -0.067 0.000 1.033 54 S CA 4.082 62.236 58.200 -0.078 0.000 1.011 54 S CB -0.465 62.671 63.200 -0.106 0.000 0.852 54 S HN -0.494 7.749 8.310 -0.112 0.000 0.457 55 I N 0.722 121.236 120.570 -0.093 0.000 2.315 55 I HA -0.474 nan 4.170 nan 0.000 0.248 55 I C 1.371 177.462 176.117 -0.042 0.000 1.117 55 I CA 3.738 64.997 61.300 -0.069 0.000 1.404 55 I CB -0.490 37.472 38.000 -0.062 0.000 1.071 55 I HN -0.347 7.774 8.210 -0.149 0.000 0.419 56 A N 0.054 122.887 122.820 0.023 0.000 1.873 56 A HA -0.347 nan 4.320 nan 0.000 0.215 56 A C 1.839 179.448 177.584 0.042 0.000 1.186 56 A CA 3.685 55.762 52.037 0.066 0.000 0.616 56 A CB -0.781 18.284 19.000 0.108 0.000 0.823 56 A HN 0.353 8.425 8.150 0.016 0.088 0.442 57 S N -1.075 114.637 115.700 0.021 0.000 2.359 57 S HA -0.475 nan 4.470 nan 0.000 0.224 57 S C 2.402 177.011 174.600 0.014 0.000 1.035 57 S CA 3.819 62.030 58.200 0.018 0.000 1.018 57 S CB -0.695 62.507 63.200 0.004 0.000 0.876 57 S HN 0.080 8.395 8.310 0.008 0.000 0.448 58 N N 2.595 121.296 118.700 0.000 0.000 2.058 58 N HA -0.261 nan 4.740 nan 0.000 0.191 58 N C 2.248 177.766 175.510 0.014 0.000 1.037 58 N CA 3.071 56.118 53.050 -0.004 0.000 0.848 58 N CB 0.036 38.515 38.487 -0.013 0.000 1.021 58 N HN -0.788 7.586 8.380 -0.008 0.001 0.422 59 L N -1.088 120.154 121.223 0.031 0.000 2.127 59 L HA -0.373 nan 4.340 nan 0.000 0.211 59 L C 2.052 179.048 176.870 0.210 0.000 1.089 59 L CA 3.492 58.411 54.840 0.131 0.000 0.757 59 L CB -0.625 41.463 42.059 0.049 0.000 0.899 59 L HN 0.328 8.556 8.230 -0.004 0.000 0.434 60 E N -1.566 118.708 120.200 0.124 0.000 2.358 60 E HA -0.242 nan 4.350 nan 0.000 0.195 60 E C 2.682 179.324 176.600 0.070 0.000 1.010 60 E CA 2.471 58.944 56.400 0.121 0.000 0.856 60 E CB -0.394 29.363 29.700 0.094 0.000 0.795 60 E HN 0.346 8.734 8.360 0.084 0.022 0.504 61 S N 0.270 115.986 115.700 0.027 0.000 2.414 61 S HA -0.193 nan 4.470 nan 0.000 0.227 61 S C 0.586 175.143 174.600 -0.072 0.000 1.022 61 S CA 2.881 61.071 58.200 -0.016 0.000 0.958 61 S CB -0.253 62.932 63.200 -0.026 0.000 0.797 61 S HN -0.341 7.842 8.310 0.030 0.145 0.493 62 A N 0.699 123.438 122.820 -0.136 0.000 1.850 62 A HA -0.017 nan 4.320 nan 0.000 0.212 62 A C 1.290 178.631 177.584 -0.405 0.000 1.208 62 A CA 2.237 54.044 52.037 -0.383 0.000 0.609 62 A CB 0.079 18.647 19.000 -0.720 0.000 0.860 62 A HN -0.652 7.345 8.150 -0.070 0.110 0.448 63 F N -4.498 115.441 119.950 -0.018 0.000 2.789 63 F HA -0.056 nan 4.527 nan 0.000 0.300 63 F C -0.188 175.607 175.800 -0.009 0.000 1.132 63 F CA 0.143 58.132 58.000 -0.018 0.000 1.404 63 F CB 0.691 39.678 39.000 -0.022 0.000 1.114 63 F HN -0.571 7.772 8.300 0.072 0.000 0.584 64 G N -0.869 108.012 108.800 0.135 0.000 2.755 64 G HA2 -0.311 nan 3.960 nan 0.000 0.686 64 G HA3 -0.311 nan 3.960 nan 0.000 0.686 64 G C 0.614 175.581 174.900 0.112 0.000 1.427 64 G CA -0.626 44.529 45.100 0.092 0.000 0.873 64 G HN -0.679 7.536 8.290 0.098 0.134 0.580 65 K N 2.384 122.837 120.400 0.088 0.000 2.103 65 K HA -0.347 nan 4.320 nan 0.000 0.207 65 K C 0.828 177.499 176.600 0.117 0.000 1.048 65 K CA 3.065 59.411 56.287 0.099 0.000 0.930 65 K CB -0.189 32.358 32.500 0.078 0.000 0.716 65 K HN 0.566 8.858 8.250 0.069 0.000 0.444 66 D N -4.765 115.691 120.400 0.095 0.000 2.340 66 D HA 0.071 nan 4.640 nan 0.000 0.220 66 D C 0.852 177.176 176.300 0.040 0.000 1.039 66 D CA 0.492 54.545 54.000 0.089 0.000 0.866 66 D CB -0.935 39.904 40.800 0.066 0.000 0.913 66 D HN -0.043 8.364 8.370 0.079 0.010 0.523 67 G N -1.987 106.847 108.800 0.057 0.000 2.744 67 G HA2 0.009 nan 3.960 nan 0.000 0.211 67 G HA3 0.009 nan 3.960 nan 0.000 0.211 67 G C -1.875 172.989 174.900 -0.060 0.000 1.146 67 G CA 0.358 45.472 45.100 0.023 0.000 0.787 67 G HN -0.273 7.873 8.290 0.094 0.201 0.534 68 V N -1.506 118.411 119.914 0.004 0.000 2.876 68 V HA 0.624 nan 4.120 nan 0.000 0.312 68 V C -1.884 174.322 176.094 0.187 0.000 1.085 68 V CA -2.022 60.265 62.300 -0.021 0.000 0.945 68 V CB 2.712 34.531 31.823 -0.008 0.000 1.017 68 V HN -0.851 7.391 8.190 0.086 0.000 0.428 69 W N 6.517 127.835 121.300 0.030 0.000 2.361 69 W HA 0.424 nan 4.660 nan 0.000 0.314 69 W C -1.150 175.430 176.519 0.102 0.000 1.041 69 W CA -3.515 53.862 57.345 0.053 0.000 1.241 69 W CB 1.288 30.769 29.460 0.036 0.000 1.279 69 W HN 0.607 8.891 8.180 0.174 0.000 0.436 70 I N 3.186 123.943 120.570 0.312 0.000 2.677 70 I HA 0.596 nan 4.170 nan 0.000 0.305 70 I C -1.698 174.488 176.117 0.114 0.000 0.988 70 I CA -1.651 59.810 61.300 0.267 0.000 1.260 70 I CB 0.853 39.000 38.000 0.244 0.000 1.410 70 I HN -0.073 8.528 8.210 0.271 -0.229 0.523 71 Q N 2.527 122.340 119.800 0.021 0.000 2.536 71 Q HA 0.196 nan 4.340 nan 0.000 0.231 71 Q C -1.617 174.308 176.000 -0.124 0.000 0.811 71 Q CA -0.486 55.283 55.803 -0.057 0.000 0.966 71 Q CB 2.796 31.497 28.738 -0.061 0.000 1.512 71 Q HN 0.163 8.419 8.270 -0.023 0.000 0.456 72 G N 3.283 112.036 108.800 -0.078 0.000 2.503 72 G HA2 0.275 nan 3.960 nan 0.000 0.257 72 G HA3 0.275 nan 3.960 nan 0.000 0.257 72 G C -1.412 173.407 174.900 -0.136 0.000 1.214 72 G CA -0.747 44.301 45.100 -0.087 0.000 0.839 72 G HN -0.325 7.938 8.290 -0.044 0.000 0.559 73 V N 2.174 121.968 119.914 -0.200 0.000 2.508 73 V HA -0.031 nan 4.120 nan 0.000 0.281 73 V C -0.487 175.580 176.094 -0.044 0.000 1.041 73 V CA 1.260 63.437 62.300 -0.204 0.000 1.016 73 V CB -0.636 30.953 31.823 -0.389 0.000 0.984 73 V HN -0.186 7.849 8.190 -0.258 0.000 0.478 74 G N 3.471 112.262 108.800 -0.015 0.000 3.392 74 G HA2 0.292 nan 3.960 nan 0.000 0.185 74 G HA3 0.292 nan 3.960 nan 0.000 0.185 74 G C -0.223 174.708 174.900 0.052 0.000 1.206 74 G CA -0.168 44.959 45.100 0.045 0.000 0.776 74 G HN -0.264 7.991 8.290 -0.058 0.000 0.697 75 G N 1.613 110.423 108.800 0.016 0.000 2.702 75 G HA2 -0.431 nan 3.960 nan 0.000 0.342 75 G HA3 -0.431 nan 3.960 nan 0.000 0.342 75 G C 0.698 175.612 174.900 0.025 0.000 1.258 75 G CA 1.388 46.494 45.100 0.009 0.000 0.990 75 G HN -0.058 8.234 8.290 0.003 0.000 0.548 76 A N 3.848 126.687 122.820 0.030 0.000 2.277 76 A HA -0.124 nan 4.320 nan 0.000 0.208 76 A C -0.612 177.027 177.584 0.090 0.000 1.202 76 A CA 0.685 52.745 52.037 0.039 0.000 0.762 76 A CB -0.078 18.939 19.000 0.028 0.000 0.770 76 A HN -0.141 8.214 8.150 0.019 -0.194 0.487 77 Y N -0.353 119.918 120.300 -0.049 0.000 2.721 77 Y HA 0.099 nan 4.550 nan 0.000 0.328 77 Y C -1.195 174.677 175.900 -0.046 0.000 1.003 77 Y CA -2.409 55.660 58.100 -0.053 0.000 1.275 77 Y CB 0.570 38.987 38.460 -0.072 0.000 1.097 77 Y HN -0.384 7.771 8.280 0.150 0.215 0.514 78 R N 7.346 127.655 120.500 -0.317 0.000 2.148 78 R HA -0.193 nan 4.340 nan 0.000 0.223 78 R C 0.115 176.124 176.300 -0.485 0.000 1.088 78 R CA -1.028 54.886 56.100 -0.310 0.000 0.985 78 R CB -0.521 29.676 30.300 -0.172 0.000 0.880 78 R HN 0.576 8.724 8.270 -0.203 0.000 0.451 79 A N -2.073 120.260 122.820 -0.813 0.000 2.971 79 A HA -0.246 nan 4.320 nan 0.000 0.280 79 A C -0.900 176.502 177.584 -0.303 0.000 1.430 79 A CA 0.303 51.914 52.037 -0.709 0.000 0.749 79 A CB -1.990 16.663 19.000 -0.579 0.000 1.038 79 A HN 0.116 7.751 8.150 -0.858 0.000 0.510 80 T N 1.167 115.583 114.554 -0.230 0.000 2.749 80 T HA 0.135 nan 4.350 nan 0.000 0.295 80 T C 1.115 175.764 174.700 -0.086 0.000 0.936 80 T CA 0.150 62.173 62.100 -0.129 0.000 1.060 80 T CB 0.638 69.443 68.868 -0.106 0.000 0.904 80 T HN -0.073 8.009 8.240 -0.264 0.000 0.500 81 L N 6.843 128.024 121.223 -0.070 0.000 2.064 81 L HA -0.378 nan 4.340 nan 0.000 0.216 81 L C 1.730 178.574 176.870 -0.043 0.000 1.077 81 L CA 3.097 57.904 54.840 -0.053 0.000 0.766 81 L CB -0.368 41.663 42.059 -0.046 0.000 0.890 81 L HN 0.640 8.828 8.230 -0.071 0.000 0.435 82 G N -4.252 104.524 108.800 -0.040 0.000 2.443 82 G HA2 -0.399 nan 3.960 nan 0.000 0.219 82 G HA3 -0.399 nan 3.960 nan 0.000 0.219 82 G C 1.179 176.064 174.900 -0.025 0.000 1.131 82 G CA 1.520 46.602 45.100 -0.031 0.000 0.775 82 G HN 0.104 8.348 8.290 -0.045 0.019 0.547 83 D N 1.698 122.082 120.400 -0.027 0.000 2.263 83 D HA -0.162 nan 4.640 nan 0.000 0.208 83 D C 1.796 178.095 176.300 -0.002 0.000 0.971 83 D CA 3.123 57.116 54.000 -0.013 0.000 0.867 83 D CB -0.322 40.472 40.800 -0.010 0.000 0.929 83 D HN 0.064 8.257 8.370 -0.039 0.154 0.492 84 N N -1.036 117.658 118.700 -0.010 0.000 2.609 84 N HA -0.198 nan 4.740 nan 0.000 0.190 84 N C -0.179 175.324 175.510 -0.010 0.000 1.157 84 N CA 1.790 54.836 53.050 -0.007 0.000 0.918 84 N CB -0.147 38.328 38.487 -0.019 0.000 0.978 84 N HN -0.597 7.725 8.380 -0.019 0.046 0.448 85 A N -2.064 120.750 122.820 -0.011 0.000 2.252 85 A HA 0.154 nan 4.320 nan 0.000 0.213 85 A C -0.055 177.525 177.584 -0.007 0.000 1.188 85 A CA -0.203 51.827 52.037 -0.011 0.000 0.863 85 A CB 0.883 19.876 19.000 -0.013 0.000 0.893 85 A HN -0.733 7.318 8.150 -0.011 0.092 0.495 86 L N -0.524 120.698 121.223 -0.003 0.000 2.464 86 L HA 0.162 nan 4.340 nan 0.000 0.264 86 L C -0.734 176.137 176.870 0.001 0.000 1.199 86 L CA -1.736 53.104 54.840 0.000 0.000 0.818 86 L CB -0.994 41.068 42.059 0.005 0.000 1.102 86 L HN -0.558 7.671 8.230 -0.001 0.000 0.473 87 P HA -0.362 nan 4.420 nan 0.000 0.225 87 P C 0.200 177.502 177.300 0.003 0.000 1.154 87 P CA 2.986 66.088 63.100 0.002 0.000 0.933 87 P CB 0.029 31.731 31.700 0.004 0.000 0.790 88 R N -5.382 115.124 120.500 0.009 0.000 2.696 88 R HA 0.144 nan 4.340 nan 0.000 0.355 88 R C 0.195 176.506 176.300 0.019 0.000 1.138 88 R CA -1.067 55.041 56.100 0.014 0.000 1.059 88 R CB -0.598 29.714 30.300 0.020 0.000 1.380 88 R HN -0.071 8.194 8.270 0.011 0.012 0.578 89 G N -1.400 107.407 108.800 0.012 0.000 2.186 89 G HA2 -0.339 nan 3.960 nan 0.000 0.266 89 G HA3 -0.339 nan 3.960 nan 0.000 0.266 89 G C -1.853 173.068 174.900 0.035 0.000 0.982 89 G CA 0.801 45.911 45.100 0.017 0.000 0.670 89 G HN 0.216 8.357 8.290 0.005 0.152 0.533 90 T N -2.993 111.583 114.554 0.037 0.000 2.677 90 T HA 0.162 nan 4.350 nan 0.000 0.305 90 T C -1.996 172.733 174.700 0.047 0.000 1.569 90 T CA -0.879 61.257 62.100 0.059 0.000 0.984 90 T CB 2.273 71.192 68.868 0.084 0.000 1.629 90 T HN -0.879 7.306 8.240 0.028 0.072 0.494 91 S N 0.634 116.372 115.700 0.064 0.000 2.541 91 S HA 0.482 nan 4.470 nan 0.000 0.283 91 S C 1.554 176.178 174.600 0.041 0.000 1.196 91 S CA -1.309 56.918 58.200 0.045 0.000 1.062 91 S CB 1.417 64.642 63.200 0.041 0.000 1.009 91 S HN 0.503 8.874 8.310 0.103 0.000 0.502 92 S N 5.908 121.623 115.700 0.025 0.000 2.387 92 S HA -0.428 nan 4.470 nan 0.000 0.230 92 S C 1.648 176.260 174.600 0.020 0.000 1.035 92 S CA 3.324 61.535 58.200 0.018 0.000 1.014 92 S CB -0.377 62.831 63.200 0.013 0.000 0.836 92 S HN 0.889 9.212 8.310 0.020 0.000 0.466 93 A N 0.727 123.563 122.820 0.026 0.000 1.883 93 A HA -0.202 nan 4.320 nan 0.000 0.217 93 A C 1.535 179.143 177.584 0.040 0.000 1.186 93 A CA 2.750 54.804 52.037 0.027 0.000 0.624 93 A CB -1.010 18.006 19.000 0.027 0.000 0.822 93 A HN 0.184 8.340 8.150 0.025 0.009 0.444 94 A N -1.407 121.460 122.820 0.077 0.000 1.858 94 A HA -0.305 nan 4.320 nan 0.000 0.216 94 A C 2.134 179.701 177.584 -0.029 0.000 1.190 94 A CA 2.762 54.858 52.037 0.098 0.000 0.617 94 A CB -0.706 18.458 19.000 0.273 0.000 0.827 94 A HN -0.754 7.358 8.150 0.082 0.087 0.443 95 I N -1.939 118.621 120.570 -0.017 0.000 2.118 95 I HA -0.641 nan 4.170 nan 0.000 0.241 95 I C 2.157 178.256 176.117 -0.029 0.000 1.070 95 I CA 4.157 65.437 61.300 -0.034 0.000 1.327 95 I CB -0.314 37.682 38.000 -0.006 0.000 1.034 95 I HN -0.055 8.164 8.210 0.015 0.000 0.405 96 R N -2.363 118.130 120.500 -0.011 0.000 2.200 96 R HA -0.376 nan 4.340 nan 0.000 0.234 96 R C 2.747 179.035 176.300 -0.021 0.000 1.127 96 R CA 3.231 59.327 56.100 -0.007 0.000 0.989 96 R CB -0.456 29.844 30.300 0.001 0.000 0.869 96 R HN -0.083 8.187 8.270 -0.001 0.000 0.459 97 E N -0.498 119.680 120.200 -0.036 0.000 2.216 97 E HA -0.177 nan 4.350 nan 0.000 0.192 97 E C 1.546 178.081 176.600 -0.109 0.000 0.988 97 E CA 2.243 58.609 56.400 -0.055 0.000 0.834 97 E CB -0.386 29.290 29.700 -0.039 0.000 0.772 97 E HN -0.283 7.914 8.360 -0.029 0.145 0.479 98 M N -0.014 119.502 119.600 -0.139 0.000 2.193 98 M HA -0.228 nan 4.480 nan 0.000 0.265 98 M C 1.790 178.008 176.300 -0.137 0.000 1.071 98 M CA 3.581 58.749 55.300 -0.220 0.000 1.140 98 M CB 0.088 32.545 32.600 -0.239 0.000 1.369 98 M HN -0.385 7.705 8.290 -0.115 0.131 0.423 99 L N -2.769 118.456 121.223 0.004 0.000 2.191 99 L HA -0.297 nan 4.340 nan 0.000 0.212 99 L C 1.919 178.832 176.870 0.071 0.000 1.103 99 L CA 3.579 58.489 54.840 0.117 0.000 0.769 99 L CB -1.121 40.989 42.059 0.085 0.000 0.908 99 L HN -0.124 8.099 8.230 -0.012 0.000 0.438 100 G N -1.055 107.742 108.800 -0.004 0.000 2.408 100 G HA2 -0.296 nan 3.960 nan 0.000 0.217 100 G HA3 -0.296 nan 3.960 nan 0.000 0.217 100 G C 1.318 176.199 174.900 -0.032 0.000 1.150 100 G CA 2.121 47.214 45.100 -0.011 0.000 0.776 100 G HN -0.492 7.687 8.290 -0.026 0.095 0.542 101 L N 1.247 122.398 121.223 -0.121 0.000 2.156 101 L HA -0.132 nan 4.340 nan 0.000 0.208 101 L C 1.938 178.737 176.870 -0.118 0.000 1.095 101 L CA 1.733 56.467 54.840 -0.176 0.000 0.770 101 L CB -0.687 41.180 42.059 -0.319 0.000 0.914 101 L HN -0.609 7.417 8.230 -0.161 0.108 0.439 102 F N -0.179 119.761 119.950 -0.017 0.000 2.053 102 F HA -0.374 nan 4.527 nan 0.000 0.292 102 F C 2.117 177.922 175.800 0.008 0.000 1.125 102 F CA 3.415 61.412 58.000 -0.005 0.000 1.193 102 F CB -0.855 38.133 39.000 -0.021 0.000 0.996 102 F HN -0.165 7.976 8.300 -0.089 0.106 0.470 103 Q N -2.141 117.786 119.800 0.211 0.000 2.133 103 Q HA -0.480 nan 4.340 nan 0.000 0.208 103 Q C 2.690 178.745 176.000 0.093 0.000 0.991 103 Q CA 3.333 59.206 55.803 0.117 0.000 0.867 103 Q CB -0.477 28.308 28.738 0.079 0.000 0.911 103 Q HN 0.397 8.804 8.270 0.229 0.000 0.417 104 Q N -1.013 118.833 119.800 0.076 0.000 1.956 104 Q HA -0.373 nan 4.340 nan 0.000 0.208 104 Q C 2.054 178.113 176.000 0.099 0.000 0.998 104 Q CA 2.975 58.815 55.803 0.061 0.000 0.855 104 Q CB -0.345 28.409 28.738 0.028 0.000 0.928 104 Q HN -0.133 8.059 8.270 0.067 0.118 0.418 105 A N -1.256 121.643 122.820 0.132 0.000 1.869 105 A HA -0.446 nan 4.320 nan 0.000 0.218 105 A C 1.946 179.615 177.584 0.141 0.000 1.203 105 A CA 3.221 55.363 52.037 0.176 0.000 0.638 105 A CB -1.060 18.069 19.000 0.215 0.000 0.831 105 A HN -0.277 7.945 8.150 0.119 0.000 0.450 106 N N -3.793 114.983 118.700 0.126 0.000 2.094 106 N HA -0.377 nan 4.740 nan 0.000 0.191 106 N C 1.892 177.442 175.510 0.067 0.000 1.023 106 N CA 3.020 56.119 53.050 0.083 0.000 0.857 106 N CB 0.290 38.818 38.487 0.069 0.000 1.013 106 N HN 0.009 8.480 8.380 0.153 0.000 0.426 107 T N -4.338 110.259 114.554 0.071 0.000 2.937 107 T HA -0.018 nan 4.350 nan 0.000 0.260 107 T C 1.011 175.751 174.700 0.067 0.000 1.051 107 T CA 2.059 64.194 62.100 0.058 0.000 1.141 107 T CB 0.070 68.968 68.868 0.051 0.000 0.879 107 T HN -0.514 7.759 8.240 0.082 0.016 0.459 108 K N 1.051 121.508 120.400 0.094 0.000 1.991 108 K HA -0.055 nan 4.320 nan 0.000 0.207 108 K C 0.236 176.903 176.600 0.111 0.000 1.045 108 K CA 2.352 58.711 56.287 0.120 0.000 0.937 108 K CB 1.496 34.103 32.500 0.178 0.000 0.720 108 K HN -0.267 8.044 8.250 0.102 0.000 0.438 109 c N -0.355 118.308 118.600 0.104 0.000 2.357 109 c HA 0.583 nan 4.570 nan 0.000 0.300 109 c C -0.870 173.231 174.090 0.018 0.000 1.074 109 c CA -2.945 53.400 56.329 0.026 0.000 1.566 109 c CB -2.131 40.345 42.510 -0.056 0.000 1.791 109 c HN 0.069 8.378 8.230 0.132 0.000 0.415 110 P HA -0.179 nan 4.420 nan 0.000 0.220 110 P C -0.200 177.099 177.300 -0.001 0.000 1.148 110 P CA 2.389 65.498 63.100 0.015 0.000 0.803 110 P CB 0.032 31.740 31.700 0.014 0.000 0.782 111 D N -2.886 117.503 120.400 -0.018 0.000 2.346 111 D HA -0.012 nan 4.640 nan 0.000 0.206 111 D C -0.224 176.051 176.300 -0.042 0.000 1.001 111 D CA 0.218 54.202 54.000 -0.027 0.000 0.871 111 D CB -0.378 40.403 40.800 -0.032 0.000 0.943 111 D HN 0.190 8.515 8.370 -0.023 0.031 0.518 112 A N 0.134 122.919 122.820 -0.058 0.000 2.466 112 A HA 0.065 nan 4.320 nan 0.000 0.238 112 A C -0.008 177.550 177.584 -0.044 0.000 1.074 112 A CA 0.582 52.570 52.037 -0.082 0.000 0.774 112 A CB 0.441 19.370 19.000 -0.118 0.000 1.015 112 A HN -0.693 7.426 8.150 -0.051 0.000 0.498 113 T N 3.055 117.574 114.554 -0.058 0.000 2.799 113 T HA 0.335 nan 4.350 nan 0.000 0.286 113 T C -0.989 173.714 174.700 0.005 0.000 0.973 113 T CA 0.178 62.261 62.100 -0.028 0.000 1.035 113 T CB 0.363 69.201 68.868 -0.050 0.000 0.932 113 T HN 0.568 8.645 8.240 -0.097 0.104 0.469 114 L N 3.025 124.284 121.223 0.060 0.000 2.317 114 L HA 1.059 nan 4.340 nan 0.000 0.281 114 L C -1.418 175.557 176.870 0.174 0.000 1.024 114 L CA -1.417 53.511 54.840 0.146 0.000 0.810 114 L CB 1.136 43.334 42.059 0.231 0.000 1.240 114 L HN -0.037 8.221 8.230 0.046 0.000 0.427 115 I N -4.105 116.617 120.570 0.254 0.000 2.608 115 I HA 0.894 nan 4.170 nan 0.000 0.295 115 I C -1.731 174.677 176.117 0.485 0.000 1.049 115 I CA -2.133 59.352 61.300 0.308 0.000 1.063 115 I CB 2.708 40.845 38.000 0.229 0.000 1.248 115 I HN 0.746 9.129 8.210 0.288 0.000 0.424 116 A N 2.875 125.958 122.820 0.438 0.000 2.312 116 A HA 1.048 nan 4.320 nan 0.000 0.310 116 A C -1.785 176.084 177.584 0.475 0.000 1.139 116 A CA -2.448 49.834 52.037 0.408 0.000 0.886 116 A CB 2.946 22.151 19.000 0.342 0.000 1.350 116 A HN 0.387 8.751 8.150 0.358 0.000 0.479 117 G N -4.181 104.811 108.800 0.319 0.000 2.576 117 G HA2 0.569 nan 3.960 nan 0.000 0.290 117 G HA3 0.569 nan 3.960 nan 0.000 0.290 117 G C -2.450 172.555 174.900 0.176 0.000 1.442 117 G CA 0.140 45.513 45.100 0.456 0.000 0.792 117 G HN -0.364 7.996 8.290 0.116 0.000 0.491 118 G N -2.785 106.192 108.800 0.294 0.000 2.411 118 G HA2 0.410 nan 3.960 nan 0.000 0.295 118 G HA3 0.410 nan 3.960 nan 0.000 0.295 118 G C -3.604 171.486 174.900 0.317 0.000 1.542 118 G CA 0.814 45.907 45.100 -0.012 0.000 0.814 118 G HN -0.395 8.241 8.290 0.575 0.000 0.557 119 Y N 1.654 121.979 120.300 0.042 0.000 2.512 119 Y HA 0.702 nan 4.550 nan 0.000 0.348 119 Y C -1.267 174.693 175.900 0.101 0.000 0.990 119 Y CA -2.998 55.168 58.100 0.110 0.000 1.033 119 Y CB 3.504 42.021 38.460 0.096 0.000 1.259 119 Y HN -0.175 8.128 8.280 0.039 0.000 0.461 120 S N 3.135 118.632 115.700 -0.338 0.000 4.155 120 S HA -0.602 nan 4.470 nan 0.000 0.538 120 S C 1.438 176.023 174.600 -0.026 0.000 1.768 120 S CA 3.782 61.831 58.200 -0.252 0.000 4.139 120 S CB -0.550 62.347 63.200 -0.506 0.000 0.908 120 S HN 0.018 8.319 8.310 -0.016 0.000 0.461 121 Q N 4.195 123.976 119.800 -0.031 0.000 2.119 121 Q HA -0.160 nan 4.340 nan 0.000 0.201 121 Q C 2.001 178.042 176.000 0.068 0.000 0.972 121 Q CA 2.391 58.232 55.803 0.062 0.000 0.847 121 Q CB -0.258 28.544 28.738 0.108 0.000 0.903 121 Q HN 0.418 8.632 8.270 -0.094 0.000 0.433 122 G N -0.987 107.831 108.800 0.030 0.000 2.476 122 G HA2 -0.462 nan 3.960 nan 0.000 0.218 122 G HA3 -0.462 nan 3.960 nan 0.000 0.218 122 G C 0.245 175.109 174.900 -0.060 0.000 1.164 122 G CA 2.516 47.558 45.100 -0.098 0.000 0.768 122 G HN 0.448 8.755 8.290 0.029 0.000 0.560 123 A N 1.781 124.634 122.820 0.055 0.000 1.865 123 A HA -0.262 nan 4.320 nan 0.000 0.217 123 A C 1.780 179.466 177.584 0.169 0.000 1.191 123 A CA 2.918 55.021 52.037 0.110 0.000 0.623 123 A CB -0.952 18.200 19.000 0.252 0.000 0.826 123 A HN 0.008 8.088 8.150 0.076 0.116 0.444 124 A N -2.432 120.518 122.820 0.216 0.000 2.067 124 A HA -0.189 nan 4.320 nan 0.000 0.219 124 A C 2.132 179.768 177.584 0.087 0.000 1.158 124 A CA 2.509 54.665 52.037 0.199 0.000 0.661 124 A CB -0.634 18.433 19.000 0.112 0.000 0.801 124 A HN -0.573 7.686 8.150 0.181 0.000 0.452 125 L N -0.013 121.216 121.223 0.010 0.000 1.993 125 L HA -0.282 nan 4.340 nan 0.000 0.206 125 L C 1.358 178.178 176.870 -0.083 0.000 1.074 125 L CA 2.508 57.300 54.840 -0.080 0.000 0.746 125 L CB -0.816 41.094 42.059 -0.249 0.000 0.896 125 L HN 0.114 8.221 8.230 0.012 0.131 0.435 126 A N -1.297 121.457 122.820 -0.109 0.000 1.884 126 A HA -0.529 nan 4.320 nan 0.000 0.219 126 A C 1.912 179.473 177.584 -0.038 0.000 1.197 126 A CA 3.375 55.364 52.037 -0.079 0.000 0.637 126 A CB -1.099 17.850 19.000 -0.084 0.000 0.827 126 A HN 0.635 8.593 8.150 -0.144 0.106 0.450 127 A N -3.275 119.534 122.820 -0.017 0.000 1.877 127 A HA -0.324 nan 4.320 nan 0.000 0.216 127 A C 1.762 179.367 177.584 0.035 0.000 1.186 127 A CA 2.873 54.918 52.037 0.013 0.000 0.620 127 A CB -0.702 18.392 19.000 0.157 0.000 0.822 127 A HN 0.367 8.410 8.150 0.000 0.107 0.443 128 A N -2.008 120.840 122.820 0.047 0.000 1.892 128 A HA -0.397 nan 4.320 nan 0.000 0.218 128 A C 2.162 179.758 177.584 0.020 0.000 1.188 128 A CA 2.973 55.031 52.037 0.034 0.000 0.631 128 A CB -0.611 18.404 19.000 0.025 0.000 0.822 128 A HN -0.164 7.845 8.150 0.057 0.175 0.447 129 S N -1.054 114.655 115.700 0.015 0.000 2.345 129 S HA -0.299 nan 4.470 nan 0.000 0.220 129 S C 2.506 177.125 174.600 0.032 0.000 1.031 129 S CA 3.964 62.188 58.200 0.041 0.000 0.996 129 S CB -0.106 63.143 63.200 0.081 0.000 0.882 129 S HN -0.340 7.972 8.310 0.002 0.000 0.445 130 I N 2.353 122.919 120.570 -0.006 0.000 2.315 130 I HA -0.562 nan 4.170 nan 0.000 0.251 130 I C 1.088 177.159 176.117 -0.076 0.000 1.125 130 I CA 3.821 65.046 61.300 -0.125 0.000 1.392 130 I CB -0.168 37.657 38.000 -0.292 0.000 1.065 130 I HN -0.360 7.852 8.210 0.003 0.000 0.424 131 E N -0.983 119.203 120.200 -0.022 0.000 2.274 131 E HA -0.307 nan 4.350 nan 0.000 0.194 131 E C 2.051 178.654 176.600 0.004 0.000 0.996 131 E CA 2.945 59.349 56.400 0.007 0.000 0.840 131 E CB -0.244 29.473 29.700 0.028 0.000 0.772 131 E HN -0.468 7.867 8.360 -0.013 0.017 0.491 132 D N -1.412 118.990 120.400 0.003 0.000 2.349 132 D HA -0.003 nan 4.640 nan 0.000 0.214 132 D C 0.318 176.620 176.300 0.004 0.000 1.063 132 D CA 0.321 54.326 54.000 0.008 0.000 0.847 132 D CB 0.512 41.322 40.800 0.016 0.000 0.933 132 D HN 0.061 8.249 8.370 0.003 0.184 0.513 133 L N 0.375 121.589 121.223 -0.016 0.000 2.436 133 L HA -0.079 nan 4.340 nan 0.000 0.265 133 L C -1.322 175.530 176.870 -0.030 0.000 1.168 133 L CA 0.054 54.874 54.840 -0.033 0.000 0.815 133 L CB 0.912 42.901 42.059 -0.117 0.000 1.109 133 L HN -0.685 7.420 8.230 -0.031 0.107 0.462 134 D N -1.839 118.548 120.400 -0.022 0.000 2.339 134 D HA -0.037 nan 4.640 nan 0.000 0.245 134 D C 1.320 177.605 176.300 -0.025 0.000 1.115 134 D CA -0.308 53.683 54.000 -0.015 0.000 0.917 134 D CB 1.146 41.942 40.800 -0.006 0.000 1.192 134 D HN -0.114 8.246 8.370 -0.016 0.000 0.428 135 S N 3.086 118.778 115.700 -0.014 0.000 2.393 135 S HA -0.450 nan 4.470 nan 0.000 0.234 135 S C 1.482 176.070 174.600 -0.019 0.000 1.064 135 S CA 3.235 61.428 58.200 -0.011 0.000 1.088 135 S CB -0.247 62.951 63.200 -0.003 0.000 0.939 135 S HN 0.502 8.808 8.310 -0.007 0.000 0.448 136 A N -0.282 122.527 122.820 -0.018 0.000 2.125 136 A HA -0.162 nan 4.320 nan 0.000 0.219 136 A C 1.043 178.608 177.584 -0.031 0.000 1.156 136 A CA 2.335 54.361 52.037 -0.018 0.000 0.671 136 A CB -0.664 18.331 19.000 -0.009 0.000 0.794 136 A HN -0.500 7.760 8.150 -0.013 -0.118 0.459 137 I N -5.568 114.968 120.570 -0.057 0.000 3.526 137 I HA -0.135 nan 4.170 nan 0.000 0.294 137 I C 1.537 177.548 176.117 -0.177 0.000 1.229 137 I CA 1.270 62.510 61.300 -0.100 0.000 1.408 137 I CB -0.099 37.838 38.000 -0.104 0.000 1.127 137 I HN -0.441 7.703 8.210 -0.055 0.033 0.439 138 R N 1.259 121.671 120.500 -0.147 0.000 2.070 138 R HA -0.386 nan 4.340 nan 0.000 0.233 138 R C 2.417 178.702 176.300 -0.026 0.000 1.137 138 R CA 4.254 60.271 56.100 -0.138 0.000 0.945 138 R CB -0.088 30.179 30.300 -0.054 0.000 0.845 138 R HN -0.719 7.488 8.270 -0.104 0.000 0.430 139 D N -1.613 118.787 120.400 0.001 0.000 2.265 139 D HA -0.200 nan 4.640 nan 0.000 0.208 139 D C 1.417 177.727 176.300 0.017 0.000 0.977 139 D CA 3.209 57.224 54.000 0.025 0.000 0.871 139 D CB -0.869 39.935 40.800 0.008 0.000 0.925 139 D HN -0.241 8.120 8.370 -0.015 0.000 0.485 140 K N -1.371 119.021 120.400 -0.015 0.000 2.211 140 K HA -0.153 nan 4.320 nan 0.000 0.203 140 K C 0.303 176.910 176.600 0.010 0.000 1.050 140 K CA 1.603 57.883 56.287 -0.011 0.000 0.945 140 K CB 0.343 32.824 32.500 -0.032 0.000 0.732 140 K HN -0.795 7.259 8.250 -0.042 0.171 0.451 141 I N 0.733 121.306 120.570 0.004 0.000 2.483 141 I HA -0.310 nan 4.170 nan 0.000 0.291 141 I C -0.099 176.129 176.117 0.185 0.000 1.112 141 I CA 0.686 62.025 61.300 0.066 0.000 1.350 141 I CB -0.675 37.289 38.000 -0.060 0.000 1.419 141 I HN -0.218 7.809 8.210 -0.030 0.164 0.523 142 A N 8.577 131.484 122.820 0.145 0.000 1.825 142 A HA -0.097 nan 4.320 nan 0.000 0.214 142 A C -0.536 177.165 177.584 0.195 0.000 1.206 142 A CA 2.198 54.304 52.037 0.115 0.000 0.609 142 A CB 0.304 19.339 19.000 0.059 0.000 0.851 142 A HN 0.728 8.951 8.150 0.121 0.000 0.445 143 G N -5.620 103.341 108.800 0.268 0.000 2.816 143 G HA2 0.370 nan 3.960 nan 0.000 0.288 143 G HA3 0.370 nan 3.960 nan 0.000 0.288 143 G C -2.312 172.876 174.900 0.480 0.000 1.334 143 G CA -1.220 44.155 45.100 0.458 0.000 0.978 143 G HN -0.477 7.951 8.290 0.231 0.000 0.493 144 T N 0.309 115.160 114.554 0.496 0.000 3.767 144 T HA 0.334 nan 4.350 nan 0.000 0.360 144 T C -1.897 172.860 174.700 0.095 0.000 1.181 144 T CA 0.748 63.028 62.100 0.300 0.000 1.110 144 T CB 2.297 71.290 68.868 0.208 0.000 1.201 144 T HN -0.260 8.358 8.240 0.629 0.000 0.474 145 V N 0.910 120.900 119.914 0.127 0.000 2.334 145 V HA 0.905 nan 4.120 nan 0.000 0.281 145 V C -1.768 174.347 176.094 0.035 0.000 1.016 145 V CA -2.409 59.864 62.300 -0.045 0.000 0.832 145 V CB 0.391 32.269 31.823 0.092 0.000 0.999 145 V HN -0.034 8.337 8.190 0.301 0.000 0.439 146 L N 5.750 126.867 121.223 -0.177 0.000 2.262 146 L HA 0.617 nan 4.340 nan 0.000 0.288 146 L C -0.404 176.395 176.870 -0.119 0.000 1.035 146 L CA -1.319 53.466 54.840 -0.092 0.000 0.820 146 L CB 0.368 42.214 42.059 -0.354 0.000 1.204 146 L HN 0.353 8.382 8.230 -0.334 0.000 0.424 147 F N 3.203 123.164 119.950 0.018 0.000 2.410 147 F HA 0.145 nan 4.527 nan 0.000 0.348 147 F C 1.083 176.699 175.800 -0.307 0.000 1.106 147 F CA -0.212 57.630 58.000 -0.264 0.000 1.163 147 F CB -0.208 38.602 39.000 -0.317 0.000 1.129 147 F HN 0.535 9.240 8.300 0.674 0.000 0.516 148 G N 5.105 113.612 108.800 -0.489 0.000 2.283 148 G HA2 -0.490 nan 3.960 nan 0.000 0.280 148 G HA3 -0.490 nan 3.960 nan 0.000 0.280 148 G C -0.680 174.332 174.900 0.187 0.000 1.029 148 G CA 0.305 45.370 45.100 -0.058 0.000 0.840 148 G HN 0.655 8.471 8.290 -0.790 0.000 0.505 149 Y N 1.417 121.729 120.300 0.019 0.000 2.805 149 Y HA -0.322 nan 4.550 nan 0.000 0.390 149 Y C 1.164 177.106 175.900 0.070 0.000 1.359 149 Y CA -1.683 56.440 58.100 0.038 0.000 1.748 149 Y CB -0.394 38.069 38.460 0.004 0.000 1.211 149 Y HN -0.417 7.953 8.280 0.197 0.028 0.500 150 T N 3.980 118.598 114.554 0.107 0.000 3.077 150 T HA -0.224 nan 4.350 nan 0.000 0.269 150 T C 0.279 174.857 174.700 -0.204 0.000 1.146 150 T CA 1.759 63.854 62.100 -0.008 0.000 1.091 150 T CB -0.485 68.408 68.868 0.041 0.000 0.892 150 T HN 0.088 8.461 8.240 0.221 0.000 0.533 151 K N -2.241 117.801 120.400 -0.595 0.000 2.455 151 K HA 0.229 nan 4.320 nan 0.000 0.206 151 K C -0.188 175.963 176.600 -0.749 0.000 1.027 151 K CA -1.050 54.847 56.287 -0.649 0.000 1.113 151 K CB -0.721 31.435 32.500 -0.573 0.000 0.850 151 K HN -0.213 7.435 8.250 -0.879 0.074 0.503 152 N N 2.687 120.992 118.700 -0.659 0.000 2.020 152 N HA -0.424 nan 4.740 nan 0.000 0.200 152 N C 1.609 177.039 175.510 -0.133 0.000 1.054 152 N CA 3.921 56.800 53.050 -0.285 0.000 0.874 152 N CB -0.065 38.382 38.487 -0.067 0.000 1.075 152 N HN -0.372 7.613 8.380 -0.549 0.066 0.446 153 L N -1.513 119.656 121.223 -0.090 0.000 2.043 153 L HA -0.363 nan 4.340 nan 0.000 0.212 153 L C 2.204 179.042 176.870 -0.053 0.000 1.075 153 L CA 3.311 58.123 54.840 -0.046 0.000 0.752 153 L CB -0.901 41.138 42.059 -0.034 0.000 0.891 153 L HN -0.385 7.791 8.230 -0.091 0.000 0.432 154 Q N -2.349 117.399 119.800 -0.088 0.000 2.123 154 Q HA -0.257 nan 4.340 nan 0.000 0.199 154 Q C 0.940 176.910 176.000 -0.049 0.000 0.966 154 Q CA 2.824 58.586 55.803 -0.068 0.000 0.845 154 Q CB -0.126 28.563 28.738 -0.080 0.000 0.907 154 Q HN 0.074 8.254 8.270 -0.126 0.014 0.439 155 N N -2.168 116.490 118.700 -0.070 0.000 2.327 155 N HA 0.229 nan 4.740 nan 0.000 0.231 155 N C -1.490 174.050 175.510 0.049 0.000 1.130 155 N CA -0.848 52.209 53.050 0.011 0.000 0.845 155 N CB -0.166 38.363 38.487 0.069 0.000 1.073 155 N HN 0.155 8.261 8.380 -0.143 0.188 0.496 156 R N -3.485 117.026 120.500 0.019 0.000 3.826 156 R HA -0.445 nan 4.340 nan 0.000 0.295 156 R C 0.105 176.436 176.300 0.053 0.000 1.200 156 R CA 1.299 57.416 56.100 0.029 0.000 0.818 156 R CB -2.188 28.128 30.300 0.027 0.000 1.216 156 R HN -0.298 7.870 8.270 -0.007 0.098 0.513 157 G N -4.291 104.564 108.800 0.091 0.000 2.195 157 G HA2 -0.426 nan 3.960 nan 0.000 0.246 157 G HA3 -0.426 nan 3.960 nan 0.000 0.246 157 G C -1.113 173.883 174.900 0.160 0.000 0.984 157 G CA -0.156 45.022 45.100 0.129 0.000 0.633 157 G HN 0.178 8.454 8.290 0.080 0.062 0.525 158 R N -1.609 118.992 120.500 0.168 0.000 2.873 158 R HA 0.446 nan 4.340 nan 0.000 0.264 158 R C -0.967 175.452 176.300 0.199 0.000 1.026 158 R CA -2.670 53.510 56.100 0.134 0.000 1.002 158 R CB 2.416 32.761 30.300 0.075 0.000 1.174 158 R HN -0.178 8.009 8.270 0.150 0.174 0.488 159 I N 1.179 121.834 120.570 0.141 0.000 2.395 159 I HA 0.243 nan 4.170 nan 0.000 0.289 159 I C -1.496 174.712 176.117 0.153 0.000 1.023 159 I CA -2.767 58.619 61.300 0.144 0.000 1.350 159 I CB 0.158 38.215 38.000 0.094 0.000 1.409 159 I HN 0.425 8.711 8.210 0.128 0.000 0.507 160 P HA -0.005 nan 4.420 nan 0.000 0.269 160 P C -0.641 176.719 177.300 0.101 0.000 1.215 160 P CA 0.826 63.984 63.100 0.097 0.000 0.780 160 P CB 0.307 32.052 31.700 0.075 0.000 0.898 161 N N -4.062 114.690 118.700 0.086 0.000 2.732 161 N HA -0.384 nan 4.740 nan 0.000 0.250 161 N C -1.752 173.853 175.510 0.157 0.000 1.097 161 N CA 1.729 54.831 53.050 0.086 0.000 0.812 161 N CB -0.862 37.661 38.487 0.060 0.000 1.148 161 N HN 0.266 8.688 8.380 0.070 0.000 0.572 162 Y N -0.837 119.460 120.300 -0.004 0.000 2.462 162 Y HA 0.323 nan 4.550 nan 0.000 0.346 162 Y C -2.757 173.141 175.900 -0.002 0.000 0.976 162 Y CA -3.199 54.895 58.100 -0.010 0.000 1.044 162 Y CB 2.729 41.179 38.460 -0.016 0.000 1.230 162 Y HN -0.844 7.495 8.280 0.195 0.058 0.455 163 P HA 0.171 nan 4.420 nan 0.000 0.279 163 P C -0.469 176.659 177.300 -0.287 0.000 1.239 163 P CA -0.605 62.322 63.100 -0.287 0.000 0.789 163 P CB 0.808 32.346 31.700 -0.269 0.000 0.933 164 A N 4.118 126.860 122.820 -0.129 0.000 1.948 164 A HA -0.350 nan 4.320 nan 0.000 0.220 164 A C 1.400 178.946 177.584 -0.064 0.000 1.177 164 A CA 2.844 54.834 52.037 -0.078 0.000 0.636 164 A CB -0.693 18.280 19.000 -0.043 0.000 0.815 164 A HN 0.584 8.678 8.150 -0.093 0.000 0.449 165 D N -4.591 115.766 120.400 -0.072 0.000 2.269 165 D HA -0.201 nan 4.640 nan 0.000 0.208 165 D C 1.680 178.029 176.300 0.081 0.000 0.963 165 D CA 2.307 56.304 54.000 -0.005 0.000 0.864 165 D CB -0.597 40.181 40.800 -0.037 0.000 0.936 165 D HN 0.281 8.555 8.370 -0.107 0.031 0.505 166 R N -2.883 117.596 120.500 -0.036 0.000 2.254 166 R HA 0.113 nan 4.340 nan 0.000 0.195 166 R C -0.576 175.912 176.300 0.314 0.000 0.957 166 R CA 0.747 56.904 56.100 0.094 0.000 1.024 166 R CB 0.736 30.867 30.300 -0.283 0.000 0.952 166 R HN -0.268 7.737 8.270 -0.209 0.140 0.484 167 T N 0.761 115.353 114.554 0.064 0.000 2.913 167 T HA 0.245 nan 4.350 nan 0.000 0.287 167 T C -0.883 173.576 174.700 -0.400 0.000 1.008 167 T CA 0.099 62.169 62.100 -0.051 0.000 1.067 167 T CB 0.631 69.478 68.868 -0.035 0.000 0.996 167 T HN -0.834 7.222 8.240 -0.033 0.165 0.513 168 K N 3.009 122.995 120.400 -0.690 0.000 2.588 168 K HA 0.257 nan 4.320 nan 0.000 0.250 168 K C -2.204 173.895 176.600 -0.834 0.000 0.972 168 K CA -1.375 54.336 56.287 -0.960 0.000 0.821 168 K CB 3.090 34.574 32.500 -1.692 0.000 1.249 168 K HN 0.027 7.953 8.250 -0.539 0.000 0.442 169 V N 6.563 126.035 119.914 -0.737 0.000 2.409 169 V HA 0.582 nan 4.120 nan 0.000 0.291 169 V C -1.100 174.600 176.094 -0.656 0.000 1.020 169 V CA -1.111 60.843 62.300 -0.576 0.000 0.848 169 V CB 0.995 32.672 31.823 -0.244 0.000 0.990 169 V HN 0.199 8.005 8.190 -0.639 0.000 0.430 170 F N 7.002 126.745 119.950 -0.344 0.000 2.375 170 F HA 0.229 nan 4.527 nan 0.000 0.362 170 F C -1.257 174.540 175.800 -0.005 0.000 1.129 170 F CA -1.250 56.625 58.000 -0.209 0.000 1.154 170 F CB 0.647 39.413 39.000 -0.390 0.000 1.205 170 F HN 0.507 8.412 8.300 -0.478 0.108 0.513 171 c N 6.119 124.891 118.600 0.287 0.000 2.455 171 c HA 0.284 nan 4.570 nan 0.000 0.321 171 c C -0.691 173.596 174.090 0.327 0.000 1.102 171 c CA -1.690 54.856 56.329 0.360 0.000 1.413 171 c CB 0.696 43.325 42.510 0.198 0.000 1.952 171 c HN 0.543 8.896 8.230 0.204 0.000 0.428 172 K N 5.197 125.813 120.400 0.360 0.000 2.187 172 K HA 0.071 nan 4.320 nan 0.000 0.247 172 K C 0.227 176.891 176.600 0.106 0.000 1.019 172 K CA -0.138 56.229 56.287 0.133 0.000 0.893 172 K CB 0.807 33.261 32.500 -0.077 0.000 1.025 172 K HN 0.315 8.921 8.250 0.593 0.000 0.500 173 T N -0.081 114.510 114.554 0.062 0.000 2.853 173 T HA -0.067 nan 4.350 nan 0.000 0.298 173 T C 0.897 175.628 174.700 0.052 0.000 0.978 173 T CA 1.264 63.396 62.100 0.053 0.000 1.152 173 T CB -0.498 68.392 68.868 0.036 0.000 0.914 173 T HN -0.011 8.255 8.240 0.044 0.000 0.539 174 G N 6.009 114.845 108.800 0.059 0.000 2.221 174 G HA2 -0.316 nan 3.960 nan 0.000 0.265 174 G HA3 -0.316 nan 3.960 nan 0.000 0.265 174 G C -0.847 174.101 174.900 0.081 0.000 1.041 174 G CA 0.029 45.164 45.100 0.058 0.000 0.807 174 G HN 0.303 8.630 8.290 0.061 0.000 0.502 175 D N 0.051 120.522 120.400 0.118 0.000 2.479 175 D HA 0.135 nan 4.640 nan 0.000 0.218 175 D C 0.131 176.529 176.300 0.164 0.000 1.131 175 D CA -1.700 52.412 54.000 0.187 0.000 0.916 175 D CB -0.119 40.852 40.800 0.285 0.000 1.022 175 D HN -0.573 7.848 8.370 0.117 0.019 0.515 176 L N 4.212 125.506 121.223 0.117 0.000 2.263 176 L HA -0.390 nan 4.340 nan 0.000 0.216 176 L C 1.189 178.107 176.870 0.080 0.000 1.111 176 L CA 2.432 57.319 54.840 0.078 0.000 0.773 176 L CB -0.071 42.016 42.059 0.046 0.000 0.906 176 L HN -0.037 8.246 8.230 0.108 0.011 0.439 177 V N -3.523 116.471 119.914 0.132 0.000 2.591 177 V HA -0.190 nan 4.120 nan 0.000 0.249 177 V C 1.898 178.057 176.094 0.108 0.000 1.053 177 V CA 3.218 65.591 62.300 0.122 0.000 1.068 177 V CB -0.988 30.956 31.823 0.202 0.000 0.689 177 V HN -0.470 7.928 8.190 0.189 -0.095 0.462 178 c N 0.010 118.703 118.600 0.155 0.000 2.446 178 c HA -0.113 nan 4.570 nan 0.000 0.279 178 c C 1.043 175.171 174.090 0.063 0.000 1.366 178 c CA 3.316 59.718 56.329 0.121 0.000 1.763 178 c CB -1.296 41.321 42.510 0.179 0.000 1.929 178 c HN -0.210 8.151 8.230 0.206 -0.007 0.509 179 T N -2.690 111.901 114.554 0.063 0.000 3.214 179 T HA 0.114 nan 4.350 nan 0.000 0.264 179 T C 0.351 175.062 174.700 0.018 0.000 1.012 179 T CA 0.172 62.295 62.100 0.038 0.000 0.901 179 T CB -1.330 67.566 68.868 0.046 0.000 1.070 179 T HN -0.446 7.699 8.240 0.083 0.145 0.561 180 G N 1.619 110.423 108.800 0.007 0.000 2.436 180 G HA2 -0.247 nan 3.960 nan 0.000 0.204 180 G HA3 -0.247 nan 3.960 nan 0.000 0.204 180 G C -0.422 174.474 174.900 -0.006 0.000 1.026 180 G CA 0.244 45.340 45.100 -0.006 0.000 0.658 180 G HN -0.548 7.686 8.290 0.008 0.061 0.499 181 S N 2.174 117.876 115.700 0.003 0.000 2.607 181 S HA 0.157 nan 4.470 nan 0.000 0.272 181 S C -0.251 174.346 174.600 -0.006 0.000 1.166 181 S CA -0.825 57.374 58.200 -0.002 0.000 1.021 181 S CB 2.376 65.577 63.200 0.002 0.000 1.113 181 S HN -0.307 8.010 8.310 0.013 0.000 0.531 182 L N -2.028 119.187 121.223 -0.015 0.000 3.229 182 L HA 0.230 nan 4.340 nan 0.000 0.286 182 L C -1.082 175.761 176.870 -0.045 0.000 1.239 182 L CA -0.712 54.111 54.840 -0.029 0.000 1.035 182 L CB 0.801 42.842 42.059 -0.029 0.000 1.408 182 L HN 0.075 8.297 8.230 -0.014 0.000 0.593 183 I N 1.309 121.860 120.570 -0.031 0.000 2.533 183 I HA -0.159 nan 4.170 nan 0.000 0.284 183 I C -0.094 175.983 176.117 -0.067 0.000 1.109 183 I CA 0.774 62.051 61.300 -0.037 0.000 1.412 183 I CB 0.405 38.396 38.000 -0.014 0.000 1.396 183 I HN -0.484 7.716 8.210 -0.016 0.000 0.543 184 V N 10.288 130.139 119.914 -0.106 0.000 2.162 184 V HA -0.010 nan 4.120 nan 0.000 0.255 184 V C -0.321 175.736 176.094 -0.062 0.000 1.304 184 V CA -0.478 61.712 62.300 -0.184 0.000 1.198 184 V CB -1.730 29.933 31.823 -0.267 0.000 1.333 184 V HN 0.425 8.563 8.190 -0.087 0.000 0.493 185 A N 7.159 129.976 122.820 -0.006 0.000 2.325 185 A HA 0.031 nan 4.320 nan 0.000 0.260 185 A C 0.475 178.095 177.584 0.061 0.000 1.133 185 A CA -0.097 51.958 52.037 0.030 0.000 0.801 185 A CB 0.850 19.874 19.000 0.039 0.000 1.092 185 A HN -0.242 7.861 8.150 -0.003 0.045 0.504 186 A N -0.966 121.884 122.820 0.050 0.000 1.865 186 A HA -0.110 nan 4.320 nan 0.000 0.217 186 A C -0.031 177.591 177.584 0.062 0.000 1.191 186 A CA 3.789 55.858 52.037 0.053 0.000 0.623 186 A CB -2.686 16.332 19.000 0.030 0.000 0.826 186 A HN 0.584 8.756 8.150 0.037 0.000 0.444 187 P HA -0.274 nan 4.420 nan 0.000 0.217 187 P C 1.277 178.549 177.300 -0.046 0.000 1.148 187 P CA 2.677 65.768 63.100 -0.016 0.000 0.834 187 P CB -0.765 30.930 31.700 -0.008 0.000 0.783 188 H N -0.276 118.806 119.070 0.019 0.000 2.518 188 H HA -0.185 nan 4.556 nan 0.000 0.289 188 H C 1.579 177.068 175.328 0.270 0.000 1.051 188 H CA 2.614 58.788 56.048 0.209 0.000 1.280 188 H CB 0.135 30.060 29.762 0.272 0.000 1.380 188 H HN -0.655 7.730 8.280 0.237 0.037 0.566 189 L N -3.094 118.287 121.223 0.263 0.000 2.611 189 L HA 0.038 nan 4.340 nan 0.000 0.229 189 L C -0.145 176.745 176.870 0.032 0.000 1.137 189 L CA -0.729 54.234 54.840 0.205 0.000 0.901 189 L CB -0.756 41.397 42.059 0.158 0.000 1.098 189 L HN -0.140 8.040 8.230 0.193 0.166 0.456 190 A N -1.995 120.756 122.820 -0.116 0.000 2.303 190 A HA 0.228 nan 4.320 nan 0.000 0.217 190 A C 0.944 178.408 177.584 -0.200 0.000 1.205 190 A CA 0.606 52.538 52.037 -0.175 0.000 0.875 190 A CB 0.117 19.000 19.000 -0.196 0.000 0.910 190 A HN -0.206 7.629 8.150 -0.197 0.197 0.501 191 Y N -1.049 119.232 120.300 -0.031 0.000 2.736 191 Y HA -0.382 nan 4.550 nan 0.000 0.298 191 Y C 1.228 177.063 175.900 -0.108 0.000 1.156 191 Y CA 0.875 58.957 58.100 -0.030 0.000 1.384 191 Y CB -1.283 37.165 38.460 -0.021 0.000 0.976 191 Y HN -0.157 7.993 8.280 -0.216 0.000 0.556 192 G N -0.359 108.425 108.800 -0.026 0.000 2.639 192 G HA2 -0.316 nan 3.960 nan 0.000 0.216 192 G HA3 -0.316 nan 3.960 nan 0.000 0.216 192 G C -0.508 174.360 174.900 -0.052 0.000 1.267 192 G CA 1.990 47.046 45.100 -0.073 0.000 0.801 192 G HN 0.368 8.538 8.290 -0.043 0.094 0.592 193 P HA -0.271 nan 4.420 nan 0.000 0.218 193 P C 0.690 177.959 177.300 -0.052 0.000 1.152 193 P CA 2.643 65.722 63.100 -0.036 0.000 0.857 193 P CB -0.448 31.237 31.700 -0.026 0.000 0.787 194 D N -4.507 115.856 120.400 -0.061 0.000 2.348 194 D HA -0.148 nan 4.640 nan 0.000 0.216 194 D C 1.005 177.218 176.300 -0.145 0.000 0.970 194 D CA 2.448 56.306 54.000 -0.236 0.000 0.889 194 D CB -0.631 39.831 40.800 -0.563 0.000 0.912 194 D HN -0.466 7.879 8.370 -0.005 0.022 0.524 195 A N -0.803 122.024 122.820 0.012 0.000 2.115 195 A HA 0.099 nan 4.320 nan 0.000 0.211 195 A C 0.645 178.205 177.584 -0.041 0.000 1.169 195 A CA 1.615 53.654 52.037 0.004 0.000 0.787 195 A CB 0.012 18.852 19.000 -0.267 0.000 0.858 195 A HN -0.019 7.957 8.150 -0.018 0.164 0.474 196 E N -2.272 117.897 120.200 -0.052 0.000 2.347 196 E HA -0.185 nan 4.350 nan 0.000 0.196 196 E C 0.478 177.063 176.600 -0.025 0.000 1.008 196 E CA 1.598 57.973 56.400 -0.040 0.000 0.852 196 E CB 0.362 30.039 29.700 -0.038 0.000 0.783 196 E HN -0.591 7.629 8.360 -0.058 0.105 0.505 197 G N -2.946 105.840 108.800 -0.024 0.000 3.791 197 G HA2 0.249 nan 3.960 nan 0.000 0.176 197 G HA3 0.249 nan 3.960 nan 0.000 0.176 197 G C -2.165 172.748 174.900 0.022 0.000 1.298 197 G CA 1.009 46.108 45.100 -0.002 0.000 0.928 197 G HN -0.659 7.563 8.290 -0.044 0.041 0.546 198 P HA -0.282 nan 4.420 nan 0.000 0.216 198 P C 0.861 178.278 177.300 0.194 0.000 1.157 198 P CA 3.197 66.350 63.100 0.088 0.000 0.880 198 P CB -0.136 31.564 31.700 -0.000 0.000 0.791 199 A N -3.862 118.978 122.820 0.032 0.000 1.841 199 A HA -0.037 nan 4.320 nan 0.000 0.214 199 A C -1.105 176.618 177.584 0.232 0.000 1.195 199 A CA 4.522 56.701 52.037 0.235 0.000 0.611 199 A CB -2.637 16.531 19.000 0.281 0.000 0.835 199 A HN 0.350 8.393 8.150 -0.177 0.000 0.443 200 P HA -0.265 nan 4.420 nan 0.000 0.217 200 P C 1.903 179.261 177.300 0.097 0.000 1.148 200 P CA 2.736 65.874 63.100 0.063 0.000 0.828 200 P CB -0.488 31.219 31.700 0.012 0.000 0.783 201 E N -0.740 119.529 120.200 0.115 0.000 2.023 201 E HA -0.352 nan 4.350 nan 0.000 0.196 201 E C 1.939 178.628 176.600 0.148 0.000 1.003 201 E CA 3.526 59.989 56.400 0.106 0.000 0.809 201 E CB -0.263 29.506 29.700 0.115 0.000 0.755 201 E HN -0.455 7.956 8.360 0.110 0.016 0.449 202 F N 0.399 120.399 119.950 0.083 0.000 2.091 202 F HA -0.420 nan 4.527 nan 0.000 0.299 202 F C 1.595 177.435 175.800 0.066 0.000 1.103 202 F CA 3.512 61.556 58.000 0.073 0.000 1.228 202 F CB 0.122 39.178 39.000 0.092 0.000 0.984 202 F HN -0.486 8.043 8.300 0.382 0.000 0.477 203 L N -1.765 119.632 121.223 0.290 0.000 2.012 203 L HA -0.509 nan 4.340 nan 0.000 0.210 203 L C 2.227 179.150 176.870 0.089 0.000 1.073 203 L CA 3.526 58.470 54.840 0.174 0.000 0.748 203 L CB -0.409 41.722 42.059 0.120 0.000 0.891 203 L HN -0.434 8.020 8.230 0.377 0.003 0.431 204 I N -2.313 118.324 120.570 0.112 0.000 2.315 204 I HA -0.570 nan 4.170 nan 0.000 0.248 204 I C 2.064 178.200 176.117 0.033 0.000 1.117 204 I CA 3.938 65.321 61.300 0.139 0.000 1.404 204 I CB -0.597 37.411 38.000 0.014 0.000 1.071 204 I HN 0.152 8.352 8.210 0.105 0.073 0.419 205 E N 0.822 120.992 120.200 -0.050 0.000 2.072 205 E HA -0.371 nan 4.350 nan 0.000 0.191 205 E C 2.393 178.907 176.600 -0.143 0.000 0.985 205 E CA 3.606 59.944 56.400 -0.103 0.000 0.801 205 E CB -0.082 29.532 29.700 -0.143 0.000 0.750 205 E HN 0.238 8.573 8.360 -0.043 0.000 0.452 206 K N -1.868 118.389 120.400 -0.237 0.000 2.211 206 K HA -0.199 nan 4.320 nan 0.000 0.203 206 K C 2.818 179.375 176.600 -0.072 0.000 1.050 206 K CA 2.184 58.331 56.287 -0.233 0.000 0.945 206 K CB -0.420 31.845 32.500 -0.391 0.000 0.732 206 K HN 0.164 8.069 8.250 -0.280 0.177 0.451 207 V N 0.317 120.239 119.914 0.013 0.000 2.346 207 V HA -0.326 nan 4.120 nan 0.000 0.244 207 V C 1.832 177.964 176.094 0.063 0.000 1.037 207 V CA 3.935 66.269 62.300 0.057 0.000 1.029 207 V CB -0.432 31.462 31.823 0.118 0.000 0.663 207 V HN 0.124 8.337 8.190 0.038 0.000 0.454 208 R N -1.133 119.411 120.500 0.074 0.000 2.096 208 R HA -0.360 nan 4.340 nan 0.000 0.235 208 R C 2.441 178.739 176.300 -0.004 0.000 1.127 208 R CA 3.547 59.670 56.100 0.037 0.000 0.968 208 R CB -0.411 29.891 30.300 0.004 0.000 0.861 208 R HN -0.340 7.984 8.270 0.090 0.000 0.440 209 A N -0.334 122.467 122.820 -0.031 0.000 1.917 209 A HA -0.206 nan 4.320 nan 0.000 0.219 209 A C 1.419 178.984 177.584 -0.031 0.000 1.182 209 A CA 2.977 54.985 52.037 -0.047 0.000 0.633 209 A CB -0.393 18.558 19.000 -0.082 0.000 0.819 209 A HN 0.171 8.291 8.150 -0.041 0.006 0.448 210 V N -6.551 113.350 119.914 -0.022 0.000 3.354 210 V HA 0.046 nan 4.120 nan 0.000 0.258 210 V C 1.164 177.255 176.094 -0.006 0.000 1.159 210 V CA 1.508 63.799 62.300 -0.015 0.000 1.125 210 V CB 0.053 31.868 31.823 -0.013 0.000 0.774 210 V HN -0.520 7.550 8.190 -0.019 0.109 0.464 211 R N -0.809 119.694 120.500 0.006 0.000 2.191 211 R HA 0.263 nan 4.340 nan 0.000 0.196 211 R C 0.097 176.403 176.300 0.010 0.000 0.991 211 R CA -0.057 56.049 56.100 0.011 0.000 1.075 211 R CB 1.917 32.234 30.300 0.028 0.000 1.040 211 R HN 0.323 8.496 8.270 0.012 0.104 0.526 212 G N 1.571 110.376 108.800 0.010 0.000 3.251 212 G HA2 -0.242 nan 3.960 nan 0.000 0.680 212 G HA3 -0.242 nan 3.960 nan 0.000 0.680 212 G C -0.760 174.144 174.900 0.007 0.000 1.129 212 G CA -0.381 44.720 45.100 0.002 0.000 0.994 212 G HN -0.398 7.778 8.290 0.012 0.122 0.450 213 S N 0.000 115.698 115.700 -0.003 0.000 2.498 213 S HA 0.000 nan 4.470 nan 0.000 0.327 213 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 213 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 213 S HN 0.000 8.305 8.310 -0.009 0.000 0.517