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 1xza_1_A DATA FIRST_RESID 17 DATA SEQUENCE RTTRDDLING NSAScADVIF IYARGSTETG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRATLGDNAL PRGTSSAAIR EMLGLFQQAN TKcPDATLIA DATA SEQUENCE GGYSQGAALA AACIEDLDSA IRDKIAGTVL FGYTKNLQNR GRIPNYPADR DATA SEQUENCE TKVFcNTGDL VcTGSLIVAA PHLAYGPDAR 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 0.000 176.302 176.300 0.003 0.000 0.893 17 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 17 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 18 T N -1.673 112.884 114.554 0.006 0.000 3.160 18 T HA 0.042 nan 4.350 nan 0.000 0.257 18 T C -0.884 173.833 174.700 0.028 0.000 1.147 18 T CA 1.019 63.129 62.100 0.017 0.000 1.064 18 T CB 0.236 69.114 68.868 0.017 0.000 0.949 18 T HN 0.053 8.294 8.240 0.003 0.000 0.526 19 T N 3.087 117.653 114.554 0.019 0.000 2.841 19 T HA 0.160 nan 4.350 nan 0.000 0.285 19 T C -1.219 173.490 174.700 0.015 0.000 0.991 19 T CA -0.141 61.970 62.100 0.019 0.000 0.966 19 T CB 1.408 70.280 68.868 0.007 0.000 0.962 19 T HN -0.403 7.799 8.240 0.012 0.045 0.438 20 R N 4.170 124.682 120.500 0.021 0.000 2.533 20 R HA 0.204 nan 4.340 nan 0.000 0.288 20 R C -1.909 174.388 176.300 -0.006 0.000 1.039 20 R CA -0.993 55.114 56.100 0.013 0.000 0.909 20 R CB 3.270 33.596 30.300 0.043 0.000 1.195 20 R HN 0.195 8.641 8.270 0.026 -0.161 0.438 21 D N 5.516 125.890 120.400 -0.044 0.000 2.957 21 D HA 0.252 nan 4.640 nan 0.000 0.352 21 D C -0.234 175.973 176.300 -0.155 0.000 1.352 21 D CA -0.129 53.825 54.000 -0.078 0.000 0.831 21 D CB 1.305 42.061 40.800 -0.073 0.000 1.147 21 D HN 0.510 8.850 8.370 -0.050 0.000 0.467 22 D N 1.480 121.782 120.400 -0.163 0.000 2.178 22 D HA -0.215 nan 4.640 nan 0.000 0.201 22 D C 1.545 177.436 176.300 -0.681 0.000 0.980 22 D CA 3.505 57.278 54.000 -0.379 0.000 0.842 22 D CB -0.195 40.466 40.800 -0.232 0.000 0.948 22 D HN 0.158 8.482 8.370 -0.076 0.000 0.472 23 L N -1.611 119.419 121.223 -0.321 0.000 2.044 23 L HA -0.238 nan 4.340 nan 0.000 0.205 23 L C 1.243 177.943 176.870 -0.282 0.000 1.075 23 L CA 3.163 57.859 54.840 -0.240 0.000 0.747 23 L CB -0.181 41.891 42.059 0.021 0.000 0.903 23 L HN -0.372 7.772 8.230 -0.143 0.000 0.435 24 I N -2.264 118.186 120.570 -0.199 0.000 2.226 24 I HA -0.509 nan 4.170 nan 0.000 0.245 24 I C 1.752 177.753 176.117 -0.193 0.000 1.100 24 I CA 3.384 64.594 61.300 -0.149 0.000 1.374 24 I CB -0.291 37.648 38.000 -0.103 0.000 1.057 24 I HN -0.468 7.640 8.210 -0.169 0.000 0.413 25 N N -1.591 116.951 118.700 -0.264 0.000 2.446 25 N HA -0.048 nan 4.740 nan 0.000 0.179 25 N C 0.505 175.813 175.510 -0.337 0.000 1.054 25 N CA 0.744 53.646 53.050 -0.248 0.000 0.905 25 N CB 0.038 38.394 38.487 -0.218 0.000 0.973 25 N HN -0.220 7.988 8.380 -0.287 0.000 0.448 26 G N -0.506 107.926 108.800 -0.613 0.000 2.483 26 G HA2 -0.011 nan 3.960 nan 0.000 0.248 26 G HA3 -0.011 nan 3.960 nan 0.000 0.248 26 G C -1.638 173.121 174.900 -0.236 0.000 1.248 26 G CA -0.750 43.869 45.100 -0.801 0.000 0.838 26 G HN -0.752 6.959 8.290 -0.674 0.174 0.566 27 N N 2.382 121.104 118.700 0.036 0.000 2.458 27 N HA 0.007 nan 4.740 nan 0.000 0.270 27 N C 1.009 176.683 175.510 0.273 0.000 1.102 27 N CA 0.635 53.767 53.050 0.136 0.000 0.967 27 N CB 0.946 39.502 38.487 0.114 0.000 1.078 27 N HN 0.236 8.663 8.380 0.078 0.000 0.471 28 S N 6.359 122.170 115.700 0.185 0.000 2.400 28 S HA -0.260 nan 4.470 nan 0.000 0.232 28 S C 1.149 175.822 174.600 0.122 0.000 1.025 28 S CA 3.006 61.309 58.200 0.172 0.000 0.993 28 S CB 0.086 63.348 63.200 0.103 0.000 0.808 28 S HN 0.778 9.159 8.310 0.119 0.000 0.478 29 A N -0.871 122.009 122.820 0.100 0.000 2.168 29 A HA 0.009 nan 4.320 nan 0.000 0.215 29 A C -0.227 177.396 177.584 0.065 0.000 1.152 29 A CA 1.393 53.469 52.037 0.067 0.000 0.716 29 A CB -0.037 18.996 19.000 0.054 0.000 0.794 29 A HN 0.067 8.257 8.150 0.101 0.020 0.465 30 S N -3.023 112.741 115.700 0.107 0.000 2.300 30 S HA 0.160 nan 4.470 nan 0.000 0.172 30 S C -0.721 173.919 174.600 0.067 0.000 1.484 30 S CA -0.989 57.260 58.200 0.082 0.000 1.265 30 S CB 0.211 63.476 63.200 0.108 0.000 1.313 30 S HN -0.583 7.668 8.310 0.167 0.159 0.387 31 c N 2.354 120.911 118.600 -0.072 0.000 2.657 31 c HA -0.071 nan 4.570 nan 0.000 0.420 31 c C 0.967 174.666 174.090 -0.652 0.000 1.323 31 c CA 1.467 57.535 56.329 -0.435 0.000 1.894 31 c CB -0.118 42.217 42.510 -0.292 0.000 2.681 31 c HN 0.183 8.391 8.230 -0.036 0.000 0.613 32 A N 4.915 126.953 122.820 -1.304 0.000 2.346 32 A HA 0.028 nan 4.320 nan 0.000 0.252 32 A C -0.417 176.839 177.584 -0.545 0.000 1.089 32 A CA 0.217 51.726 52.037 -0.880 0.000 0.797 32 A CB 0.716 19.012 19.000 -1.172 0.000 1.047 32 A HN 0.151 6.783 8.150 -2.529 0.000 0.494 33 D N -0.568 119.616 120.400 -0.360 0.000 2.277 33 D HA 0.011 nan 4.640 nan 0.000 0.208 33 D C -0.728 175.390 176.300 -0.303 0.000 0.962 33 D CA 2.162 55.993 54.000 -0.281 0.000 0.865 33 D CB 0.672 41.339 40.800 -0.223 0.000 0.939 33 D HN -0.005 8.175 8.370 -0.316 0.000 0.510 34 V N -1.773 117.928 119.914 -0.356 0.000 2.638 34 V HA 0.610 nan 4.120 nan 0.000 0.306 34 V C -1.905 174.092 176.094 -0.161 0.000 1.052 34 V CA -0.799 61.308 62.300 -0.321 0.000 0.885 34 V CB 2.852 34.301 31.823 -0.624 0.000 0.999 34 V HN -0.632 7.297 8.190 -0.375 0.036 0.424 35 I N 4.560 125.112 120.570 -0.031 0.000 2.436 35 I HA 0.701 nan 4.170 nan 0.000 0.289 35 I C -2.161 174.078 176.117 0.203 0.000 1.010 35 I CA -1.378 59.987 61.300 0.108 0.000 1.098 35 I CB 2.834 40.897 38.000 0.105 0.000 1.266 35 I HN 0.476 8.668 8.210 -0.030 0.000 0.434 36 F N 8.819 128.814 119.950 0.075 0.000 2.426 36 F HA 0.676 nan 4.527 nan 0.000 0.348 36 F C -2.610 173.235 175.800 0.075 0.000 1.124 36 F CA -2.481 55.575 58.000 0.094 0.000 1.008 36 F CB 2.737 41.812 39.000 0.125 0.000 1.139 36 F HN 0.701 9.211 8.300 0.351 0.000 0.452 37 I N 8.023 128.335 120.570 -0.431 0.000 2.406 37 I HA 0.506 nan 4.170 nan 0.000 0.290 37 I C -2.675 173.088 176.117 -0.590 0.000 0.999 37 I CA -1.120 59.893 61.300 -0.478 0.000 1.124 37 I CB 2.467 40.105 38.000 -0.603 0.000 1.289 37 I HN 0.370 8.394 8.210 -0.309 0.000 0.441 38 Y N 9.036 128.989 120.300 -0.578 0.000 2.406 38 Y HA 0.455 nan 4.550 nan 0.000 0.340 38 Y C -2.960 172.855 175.900 -0.142 0.000 0.975 38 Y CA -2.025 55.813 58.100 -0.436 0.000 1.056 38 Y CB 4.330 42.520 38.460 -0.451 0.000 1.210 38 Y HN 0.460 8.599 8.280 -0.236 0.000 0.448 39 A N 6.189 128.572 122.820 -0.728 0.000 2.303 39 A HA 0.568 nan 4.320 nan 0.000 0.320 39 A C -2.232 175.084 177.584 -0.446 0.000 1.192 39 A CA -2.192 49.603 52.037 -0.403 0.000 0.821 39 A CB 2.407 21.195 19.000 -0.354 0.000 1.188 39 A HN 0.682 8.317 8.150 -0.858 0.000 0.492 40 R N 1.948 122.487 120.500 0.066 0.000 2.652 40 R HA 0.466 nan 4.340 nan 0.000 0.271 40 R C 0.324 176.755 176.300 0.218 0.000 1.129 40 R CA -0.985 55.254 56.100 0.231 0.000 1.200 40 R CB 0.906 31.368 30.300 0.270 0.000 1.146 40 R HN 0.403 8.824 8.270 0.251 0.000 0.581 41 G N -2.711 106.222 108.800 0.222 0.000 2.563 41 G HA2 0.158 nan 3.960 nan 0.000 0.283 41 G HA3 0.158 nan 3.960 nan 0.000 0.283 41 G C -1.141 173.770 174.900 0.019 0.000 1.309 41 G CA -1.590 43.511 45.100 0.000 0.000 1.022 41 G HN 0.092 8.933 8.290 0.382 -0.321 0.501 42 S N -0.447 115.239 115.700 -0.022 0.000 2.549 42 S HA -0.142 nan 4.470 nan 0.000 0.283 42 S C 0.504 175.102 174.600 -0.004 0.000 1.320 42 S CA 2.510 60.701 58.200 -0.014 0.000 1.058 42 S CB 0.294 63.495 63.200 0.002 0.000 0.882 42 S HN 0.179 8.444 8.310 -0.076 0.000 0.498 43 T N 2.464 116.996 114.554 -0.036 0.000 6.885 43 T HA -0.348 nan 4.350 nan 0.000 0.286 43 T C 0.017 174.714 174.700 -0.005 0.000 2.119 43 T CA 1.648 63.734 62.100 -0.023 0.000 3.358 43 T CB -1.266 67.604 68.868 0.004 0.000 1.764 43 T HN 0.500 8.696 8.240 -0.074 0.000 1.202 44 E N 0.498 120.702 120.200 0.008 0.000 2.371 44 E HA 0.099 nan 4.350 nan 0.000 0.257 44 E C -0.236 176.370 176.600 0.010 0.000 1.134 44 E CA -0.345 56.079 56.400 0.040 0.000 0.919 44 E CB 1.647 31.409 29.700 0.104 0.000 1.025 44 E HN -0.557 7.745 8.360 -0.006 0.055 0.438 45 T N -3.434 111.134 114.554 0.024 0.000 2.881 45 T HA 0.197 nan 4.350 nan 0.000 0.278 45 T C 0.485 175.197 174.700 0.020 0.000 0.982 45 T CA -1.457 60.649 62.100 0.009 0.000 0.989 45 T CB 1.309 70.182 68.868 0.009 0.000 1.058 45 T HN 0.054 8.317 8.240 0.039 0.000 0.529 46 G N 1.718 110.524 108.800 0.009 0.000 2.574 46 G HA2 -0.328 nan 3.960 nan 0.000 0.282 46 G HA3 -0.328 nan 3.960 nan 0.000 0.282 46 G C -0.758 174.160 174.900 0.030 0.000 1.257 46 G CA 1.042 46.153 45.100 0.018 0.000 0.956 46 G HN 0.148 8.438 8.290 -0.000 0.000 0.560 47 N N -0.628 118.106 118.700 0.056 0.000 2.170 47 N HA 0.176 nan 4.740 nan 0.000 0.222 47 N C 0.359 175.970 175.510 0.168 0.000 1.218 47 N CA -0.272 52.832 53.050 0.090 0.000 0.889 47 N CB 1.868 40.398 38.487 0.070 0.000 1.083 47 N HN 0.130 8.542 8.380 0.052 0.000 0.520 48 L N -2.265 119.053 121.223 0.159 0.000 2.642 48 L HA 0.235 nan 4.340 nan 0.000 0.233 48 L C 0.073 177.075 176.870 0.221 0.000 1.077 48 L CA 0.080 55.051 54.840 0.219 0.000 0.879 48 L CB 1.077 43.182 42.059 0.076 0.000 1.151 48 L HN 0.008 8.301 8.230 0.104 0.000 0.495 49 G N -1.146 107.742 108.800 0.147 0.000 2.575 49 G HA2 -0.438 nan 3.960 nan 0.000 0.267 49 G HA3 -0.438 nan 3.960 nan 0.000 0.267 49 G C -0.172 174.766 174.900 0.063 0.000 1.264 49 G CA 0.775 45.953 45.100 0.130 0.000 0.935 49 G HN -0.302 8.053 8.290 0.109 0.000 0.568 50 T N -3.299 111.283 114.554 0.047 0.000 3.014 50 T HA -0.006 nan 4.350 nan 0.000 0.263 50 T C 1.039 175.660 174.700 -0.131 0.000 1.078 50 T CA 2.017 64.092 62.100 -0.041 0.000 1.135 50 T CB 0.430 69.267 68.868 -0.051 0.000 0.895 50 T HN -0.213 8.490 8.240 0.105 -0.400 0.480 51 L N -0.373 120.738 121.223 -0.186 0.000 2.357 51 L HA 0.292 nan 4.340 nan 0.000 0.211 51 L C 1.731 178.387 176.870 -0.357 0.000 1.075 51 L CA 0.977 55.615 54.840 -0.337 0.000 0.830 51 L CB -0.003 41.710 42.059 -0.577 0.000 0.996 51 L HN -0.397 7.781 8.230 -0.086 0.000 0.467 52 G N -0.316 108.214 108.800 -0.451 0.000 2.469 52 G HA2 -0.202 nan 3.960 nan 0.000 0.219 52 G HA3 -0.202 nan 3.960 nan 0.000 0.219 52 G C -1.857 172.893 174.900 -0.249 0.000 1.150 52 G CA 3.251 47.958 45.100 -0.655 0.000 0.763 52 G HN -0.296 7.837 8.290 -0.261 0.000 0.561 53 P HA -0.195 nan 4.420 nan 0.000 0.215 53 P C 1.910 179.160 177.300 -0.084 0.000 1.153 53 P CA 3.248 66.302 63.100 -0.078 0.000 0.853 53 P CB -0.317 31.348 31.700 -0.058 0.000 0.788 54 S N -1.261 114.371 115.700 -0.114 0.000 2.382 54 S HA -0.282 nan 4.470 nan 0.000 0.228 54 S C 2.262 176.802 174.600 -0.100 0.000 1.027 54 S CA 3.516 61.653 58.200 -0.104 0.000 0.991 54 S CB -0.377 62.747 63.200 -0.126 0.000 0.823 54 S HN -0.624 7.602 8.310 -0.139 0.000 0.469 55 I N 1.244 121.741 120.570 -0.122 0.000 2.252 55 I HA -0.456 nan 4.170 nan 0.000 0.245 55 I C 1.304 177.337 176.117 -0.140 0.000 1.102 55 I CA 3.588 64.815 61.300 -0.123 0.000 1.385 55 I CB -0.231 37.702 38.000 -0.112 0.000 1.064 55 I HN -0.750 7.364 8.210 -0.160 0.000 0.414 56 A N -0.137 122.633 122.820 -0.083 0.000 1.883 56 A HA -0.405 nan 4.320 nan 0.000 0.217 56 A C 2.167 179.738 177.584 -0.021 0.000 1.186 56 A CA 3.583 55.607 52.037 -0.022 0.000 0.624 56 A CB -0.935 18.091 19.000 0.044 0.000 0.822 56 A HN 0.388 8.494 8.150 -0.074 0.000 0.444 57 S N -2.029 113.652 115.700 -0.031 0.000 2.383 57 S HA -0.364 nan 4.470 nan 0.000 0.229 57 S C 2.132 176.706 174.600 -0.042 0.000 1.030 57 S CA 4.217 62.401 58.200 -0.027 0.000 1.002 57 S CB -0.588 62.593 63.200 -0.032 0.000 0.829 57 S HN 0.023 8.309 8.310 -0.039 0.000 0.467 58 N N 1.855 120.517 118.700 -0.063 0.000 2.354 58 N HA -0.099 nan 4.740 nan 0.000 0.179 58 N C 2.200 177.646 175.510 -0.107 0.000 1.021 58 N CA 2.449 55.451 53.050 -0.081 0.000 0.887 58 N CB 0.043 38.483 38.487 -0.078 0.000 0.974 58 N HN -0.747 7.571 8.380 -0.070 0.019 0.437 59 L N 0.433 121.606 121.223 -0.083 0.000 2.109 59 L HA -0.354 nan 4.340 nan 0.000 0.207 59 L C 1.588 178.474 176.870 0.027 0.000 1.086 59 L CA 3.644 58.466 54.840 -0.030 0.000 0.760 59 L CB -0.271 41.808 42.059 0.033 0.000 0.910 59 L HN -0.048 8.040 8.230 -0.083 0.092 0.437 60 E N -0.127 120.094 120.200 0.035 0.000 2.077 60 E HA -0.413 nan 4.350 nan 0.000 0.193 60 E C 2.879 179.476 176.600 -0.005 0.000 0.989 60 E CA 3.440 59.873 56.400 0.055 0.000 0.800 60 E CB -0.321 29.409 29.700 0.049 0.000 0.746 60 E HN 0.186 8.556 8.360 0.017 0.000 0.452 61 S N 0.331 115.999 115.700 -0.052 0.000 2.383 61 S HA -0.332 nan 4.470 nan 0.000 0.229 61 S C 1.509 176.024 174.600 -0.142 0.000 1.030 61 S CA 2.818 60.971 58.200 -0.079 0.000 1.002 61 S CB -0.095 63.055 63.200 -0.084 0.000 0.829 61 S HN -0.101 8.180 8.310 -0.049 0.000 0.467 62 A N -0.123 122.533 122.820 -0.273 0.000 1.898 62 A HA -0.081 nan 4.320 nan 0.000 0.214 62 A C 1.324 178.612 177.584 -0.493 0.000 1.183 62 A CA 2.582 54.317 52.037 -0.502 0.000 0.622 62 A CB 0.291 18.734 19.000 -0.929 0.000 0.824 62 A HN -0.572 7.313 8.150 -0.261 0.108 0.444 63 F N -5.406 114.529 119.950 -0.024 0.000 2.706 63 F HA 0.071 nan 4.527 nan 0.000 0.308 63 F C -0.365 175.426 175.800 -0.016 0.000 1.095 63 F CA -1.038 56.947 58.000 -0.024 0.000 1.244 63 F CB 1.664 40.646 39.000 -0.029 0.000 1.063 63 F HN -0.246 7.945 8.300 -0.182 0.000 0.582 64 G N -0.597 108.271 108.800 0.114 0.000 2.705 64 G HA2 -0.290 nan 3.960 nan 0.000 0.686 64 G HA3 -0.290 nan 3.960 nan 0.000 0.686 64 G C 0.194 175.158 174.900 0.108 0.000 1.285 64 G CA -0.728 44.422 45.100 0.084 0.000 0.800 64 G HN -0.398 7.839 8.290 0.052 0.084 0.611 65 K N 1.412 121.864 120.400 0.087 0.000 2.103 65 K HA -0.276 nan 4.320 nan 0.000 0.207 65 K C 1.177 177.858 176.600 0.135 0.000 1.048 65 K CA 2.484 58.835 56.287 0.106 0.000 0.930 65 K CB -0.208 32.342 32.500 0.083 0.000 0.716 65 K HN 0.459 8.749 8.250 0.066 0.000 0.444 66 D N -3.624 116.840 120.400 0.106 0.000 2.347 66 D HA 0.025 nan 4.640 nan 0.000 0.213 66 D C 0.418 176.740 176.300 0.036 0.000 0.985 66 D CA 1.277 55.340 54.000 0.106 0.000 0.879 66 D CB -0.392 40.454 40.800 0.075 0.000 0.919 66 D HN -0.002 8.418 8.370 0.084 0.000 0.526 67 G N -2.617 106.211 108.800 0.047 0.000 2.603 67 G HA2 0.012 nan 3.960 nan 0.000 0.214 67 G HA3 0.012 nan 3.960 nan 0.000 0.214 67 G C -1.938 172.918 174.900 -0.072 0.000 1.140 67 G CA 0.410 45.507 45.100 -0.004 0.000 0.800 67 G HN -0.394 7.744 8.290 0.091 0.206 0.533 68 V N -1.525 118.409 119.914 0.033 0.000 2.709 68 V HA 0.616 nan 4.120 nan 0.000 0.308 68 V C -1.896 174.329 176.094 0.219 0.000 1.062 68 V CA -2.077 60.244 62.300 0.035 0.000 0.901 68 V CB 2.220 34.135 31.823 0.154 0.000 1.003 68 V HN -0.761 7.497 8.190 0.113 0.000 0.425 69 W N 7.376 128.704 121.300 0.047 0.000 2.433 69 W HA 0.387 nan 4.660 nan 0.000 0.315 69 W C -1.098 175.484 176.519 0.104 0.000 1.087 69 W CA -3.885 53.494 57.345 0.057 0.000 1.205 69 W CB 1.878 31.355 29.460 0.028 0.000 1.288 69 W HN 0.569 8.835 8.180 0.142 0.000 0.504 70 I N 3.742 124.502 120.570 0.315 0.000 2.321 70 I HA 0.469 nan 4.170 nan 0.000 0.291 70 I C -1.789 174.419 176.117 0.151 0.000 0.998 70 I CA -2.213 59.254 61.300 0.279 0.000 1.227 70 I CB -0.016 38.129 38.000 0.242 0.000 1.368 70 I HN 0.410 9.140 8.210 0.271 -0.358 0.466 71 Q N 8.090 127.947 119.800 0.096 0.000 2.290 71 Q HA 0.544 nan 4.340 nan 0.000 0.269 71 Q C -1.503 174.482 176.000 -0.025 0.000 1.016 71 Q CA -2.052 53.755 55.803 0.006 0.000 0.754 71 Q CB 3.404 32.122 28.738 -0.032 0.000 1.247 71 Q HN 0.793 9.124 8.270 0.101 0.000 0.451 72 G N 3.445 112.257 108.800 0.020 0.000 2.504 72 G HA2 0.512 nan 3.960 nan 0.000 0.288 72 G HA3 0.512 nan 3.960 nan 0.000 0.288 72 G C -1.820 173.091 174.900 0.020 0.000 1.182 72 G CA -1.401 43.736 45.100 0.061 0.000 0.894 72 G HN 0.094 8.396 8.290 0.020 0.000 0.521 73 V N 1.251 121.193 119.914 0.047 0.000 2.334 73 V HA 0.186 nan 4.120 nan 0.000 0.267 73 V C -0.636 175.549 176.094 0.152 0.000 1.040 73 V CA 0.034 62.365 62.300 0.051 0.000 0.866 73 V CB -0.968 30.850 31.823 -0.008 0.000 1.019 73 V HN -0.265 7.974 8.190 0.080 0.000 0.468 74 G N 4.288 113.141 108.800 0.089 0.000 3.410 74 G HA2 0.321 nan 3.960 nan 0.000 0.189 74 G HA3 0.321 nan 3.960 nan 0.000 0.189 74 G C -0.553 174.392 174.900 0.075 0.000 1.404 74 G CA -0.541 44.604 45.100 0.075 0.000 0.898 74 G HN -0.274 8.044 8.290 0.047 0.000 0.650 75 G N 1.410 110.232 108.800 0.036 0.000 2.629 75 G HA2 -0.345 nan 3.960 nan 0.000 0.313 75 G HA3 -0.345 nan 3.960 nan 0.000 0.313 75 G C 0.038 174.962 174.900 0.041 0.000 1.217 75 G CA 0.846 45.965 45.100 0.030 0.000 0.994 75 G HN -0.137 8.165 8.290 0.021 0.000 0.549 76 A N 2.751 125.605 122.820 0.057 0.000 2.167 76 A HA -0.005 nan 4.320 nan 0.000 0.214 76 A C 0.240 177.896 177.584 0.119 0.000 1.151 76 A CA 0.591 52.666 52.037 0.064 0.000 0.735 76 A CB 0.619 19.652 19.000 0.056 0.000 0.802 76 A HN -0.222 8.248 8.150 0.055 -0.287 0.467 77 Y N 0.515 120.808 120.300 -0.011 0.000 2.585 77 Y HA -0.067 nan 4.550 nan 0.000 0.354 77 Y C -0.627 175.269 175.900 -0.008 0.000 1.024 77 Y CA -1.883 56.210 58.100 -0.012 0.000 1.321 77 Y CB -0.079 38.369 38.460 -0.019 0.000 1.151 77 Y HN -0.216 8.045 8.280 0.201 0.140 0.525 78 R N 7.951 128.341 120.500 -0.184 0.000 2.297 78 R HA -0.080 nan 4.340 nan 0.000 0.197 78 R C -0.909 175.140 176.300 -0.418 0.000 0.943 78 R CA -1.568 54.384 56.100 -0.248 0.000 1.038 78 R CB -0.585 29.652 30.300 -0.105 0.000 0.957 78 R HN -0.190 8.079 8.270 -0.001 0.000 0.484 79 A N -1.221 121.131 122.820 -0.780 0.000 2.687 79 A HA -0.252 nan 4.320 nan 0.000 0.299 79 A C -0.690 176.777 177.584 -0.196 0.000 1.497 79 A CA 0.541 52.213 52.037 -0.607 0.000 0.751 79 A CB -1.523 17.115 19.000 -0.604 0.000 1.048 79 A HN 0.072 7.629 8.150 -0.912 0.046 0.464 80 T N 0.887 115.383 114.554 -0.097 0.000 2.794 80 T HA 0.089 nan 4.350 nan 0.000 0.296 80 T C 1.028 175.723 174.700 -0.009 0.000 0.949 80 T CA 0.132 62.208 62.100 -0.041 0.000 1.101 80 T CB 0.669 69.525 68.868 -0.020 0.000 0.905 80 T HN -0.072 8.121 8.240 -0.078 0.000 0.516 81 L N 7.765 128.982 121.223 -0.010 0.000 2.043 81 L HA -0.236 nan 4.340 nan 0.000 0.212 81 L C 1.636 178.508 176.870 0.004 0.000 1.075 81 L CA 3.222 58.062 54.840 0.001 0.000 0.752 81 L CB -0.467 41.593 42.059 0.001 0.000 0.891 81 L HN 0.662 8.882 8.230 -0.017 0.000 0.432 82 G N -4.239 104.562 108.800 0.002 0.000 2.462 82 G HA2 -0.331 nan 3.960 nan 0.000 0.220 82 G HA3 -0.331 nan 3.960 nan 0.000 0.220 82 G C 1.206 176.111 174.900 0.008 0.000 1.121 82 G CA 2.000 47.102 45.100 0.003 0.000 0.758 82 G HN 0.308 8.580 8.290 -0.000 0.018 0.559 83 D N 1.301 121.711 120.400 0.018 0.000 2.371 83 D HA -0.052 nan 4.640 nan 0.000 0.221 83 D C 2.224 178.539 176.300 0.025 0.000 0.986 83 D CA 1.889 55.905 54.000 0.027 0.000 0.899 83 D CB -0.634 40.197 40.800 0.052 0.000 0.902 83 D HN -0.299 7.932 8.370 0.019 0.150 0.530 84 N N 0.329 119.039 118.700 0.017 0.000 2.364 84 N HA -0.276 nan 4.740 nan 0.000 0.183 84 N C 0.283 175.790 175.510 -0.006 0.000 1.022 84 N CA 2.728 55.781 53.050 0.005 0.000 0.883 84 N CB -0.125 38.358 38.487 -0.008 0.000 0.965 84 N HN -0.253 7.984 8.380 0.016 0.153 0.438 85 A N -3.188 119.629 122.820 -0.005 0.000 2.218 85 A HA 0.042 nan 4.320 nan 0.000 0.209 85 A C 0.197 177.777 177.584 -0.007 0.000 1.168 85 A CA -0.136 51.896 52.037 -0.009 0.000 0.804 85 A CB 0.503 19.498 19.000 -0.008 0.000 0.834 85 A HN -0.604 7.500 8.150 -0.000 0.046 0.482 86 L N -0.855 120.368 121.223 -0.001 0.000 2.464 86 L HA 0.117 nan 4.340 nan 0.000 0.264 86 L C -0.544 176.323 176.870 -0.006 0.000 1.199 86 L CA -1.840 53.000 54.840 -0.001 0.000 0.818 86 L CB -0.833 41.230 42.059 0.006 0.000 1.102 86 L HN -0.632 7.430 8.230 0.003 0.170 0.473 87 P HA -0.291 nan 4.420 nan 0.000 0.217 87 P C 0.710 178.003 177.300 -0.012 0.000 1.158 87 P CA 2.865 65.959 63.100 -0.010 0.000 0.887 87 P CB 0.019 31.714 31.700 -0.008 0.000 0.792 88 R N -6.311 114.184 120.500 -0.009 0.000 2.334 88 R HA 0.046 nan 4.340 nan 0.000 0.220 88 R C 0.356 176.651 176.300 -0.008 0.000 0.917 88 R CA -0.476 55.618 56.100 -0.010 0.000 1.073 88 R CB -0.141 30.154 30.300 -0.009 0.000 1.056 88 R HN 0.036 8.303 8.270 -0.006 0.000 0.506 89 G N -2.083 106.713 108.800 -0.008 0.000 2.159 89 G HA2 -0.254 nan 3.960 nan 0.000 0.256 89 G HA3 -0.254 nan 3.960 nan 0.000 0.256 89 G C -1.895 173.011 174.900 0.011 0.000 0.977 89 G CA 0.248 45.346 45.100 -0.004 0.000 0.652 89 G HN 0.086 8.178 8.290 -0.008 0.193 0.531 90 T N -2.982 111.579 114.554 0.011 0.000 2.661 90 T HA 0.213 nan 4.350 nan 0.000 0.305 90 T C -1.922 172.793 174.700 0.026 0.000 1.441 90 T CA -1.165 60.953 62.100 0.030 0.000 0.999 90 T CB 2.161 71.027 68.868 -0.002 0.000 1.650 90 T HN -0.860 7.332 8.240 0.004 0.051 0.489 91 S N -0.059 115.669 115.700 0.046 0.000 2.632 91 S HA 0.383 nan 4.470 nan 0.000 0.271 91 S C 1.600 176.211 174.600 0.018 0.000 1.260 91 S CA -1.053 57.168 58.200 0.035 0.000 1.010 91 S CB 1.408 64.641 63.200 0.054 0.000 0.965 91 S HN 0.409 8.765 8.310 0.076 0.000 0.534 92 S N 3.675 119.383 115.700 0.013 0.000 2.368 92 S HA -0.318 nan 4.470 nan 0.000 0.225 92 S C 1.717 176.324 174.600 0.011 0.000 1.030 92 S CA 3.279 61.483 58.200 0.007 0.000 0.999 92 S CB -0.371 62.832 63.200 0.006 0.000 0.844 92 S HN 0.682 9.000 8.310 0.014 0.000 0.459 93 A N 1.017 123.851 122.820 0.022 0.000 1.933 93 A HA -0.158 nan 4.320 nan 0.000 0.218 93 A C 1.643 179.249 177.584 0.036 0.000 1.175 93 A CA 2.614 54.669 52.037 0.029 0.000 0.628 93 A CB -0.986 18.037 19.000 0.038 0.000 0.814 93 A HN 0.139 8.304 8.150 0.025 0.000 0.444 94 A N -1.359 121.490 122.820 0.048 0.000 1.930 94 A HA -0.261 nan 4.320 nan 0.000 0.217 94 A C 1.985 179.531 177.584 -0.063 0.000 1.175 94 A CA 2.803 54.856 52.037 0.027 0.000 0.627 94 A CB -0.678 18.351 19.000 0.049 0.000 0.815 94 A HN -0.495 7.688 8.150 0.055 0.000 0.443 95 I N -1.270 119.268 120.570 -0.053 0.000 2.226 95 I HA -0.588 nan 4.170 nan 0.000 0.245 95 I C 1.749 177.855 176.117 -0.018 0.000 1.100 95 I CA 4.032 65.302 61.300 -0.051 0.000 1.374 95 I CB -0.277 37.702 38.000 -0.036 0.000 1.057 95 I HN -0.497 7.693 8.210 -0.033 0.000 0.413 96 R N -0.555 119.943 120.500 -0.004 0.000 2.091 96 R HA -0.445 nan 4.340 nan 0.000 0.238 96 R C 1.831 178.138 176.300 0.013 0.000 1.136 96 R CA 3.832 59.937 56.100 0.008 0.000 0.959 96 R CB -0.399 29.907 30.300 0.010 0.000 0.856 96 R HN -0.128 8.139 8.270 -0.004 0.000 0.437 97 E N -0.404 119.801 120.200 0.009 0.000 2.051 97 E HA -0.309 nan 4.350 nan 0.000 0.192 97 E C 2.313 178.911 176.600 -0.003 0.000 0.991 97 E CA 2.777 59.183 56.400 0.010 0.000 0.799 97 E CB -0.470 29.246 29.700 0.027 0.000 0.748 97 E HN -0.365 8.000 8.360 0.008 0.000 0.449 98 M N -0.127 119.462 119.600 -0.017 0.000 2.254 98 M HA -0.284 nan 4.480 nan 0.000 0.265 98 M C 2.023 178.396 176.300 0.122 0.000 1.066 98 M CA 3.640 58.938 55.300 -0.004 0.000 1.123 98 M CB 0.029 32.612 32.600 -0.028 0.000 1.388 98 M HN -0.543 7.726 8.290 -0.036 0.000 0.425 99 L N -1.859 119.432 121.223 0.113 0.000 2.046 99 L HA -0.403 nan 4.340 nan 0.000 0.208 99 L C 2.004 178.949 176.870 0.125 0.000 1.077 99 L CA 2.994 57.921 54.840 0.146 0.000 0.747 99 L CB -0.491 41.604 42.059 0.061 0.000 0.896 99 L HN 0.428 8.692 8.230 0.056 0.000 0.432 100 G N -1.782 107.056 108.800 0.063 0.000 2.432 100 G HA2 -0.326 nan 3.960 nan 0.000 0.219 100 G HA3 -0.326 nan 3.960 nan 0.000 0.219 100 G C 1.071 175.988 174.900 0.028 0.000 1.135 100 G CA 2.063 47.188 45.100 0.042 0.000 0.767 100 G HN 0.059 8.376 8.290 0.046 0.000 0.550 101 L N 1.155 122.372 121.223 -0.010 0.000 2.072 101 L HA -0.306 nan 4.340 nan 0.000 0.205 101 L C 2.002 178.809 176.870 -0.105 0.000 1.079 101 L CA 2.632 57.418 54.840 -0.090 0.000 0.752 101 L CB -0.140 41.803 42.059 -0.193 0.000 0.906 101 L HN -0.591 7.521 8.230 -0.005 0.116 0.436 102 F N -0.721 119.224 119.950 -0.008 0.000 2.146 102 F HA -0.465 nan 4.527 nan 0.000 0.298 102 F C 2.349 178.155 175.800 0.009 0.000 1.096 102 F CA 4.769 62.768 58.000 -0.002 0.000 1.275 102 F CB -0.494 38.495 39.000 -0.018 0.000 1.008 102 F HN -0.286 8.058 8.300 0.074 0.000 0.480 103 Q N -1.472 118.436 119.800 0.180 0.000 2.119 103 Q HA -0.402 nan 4.340 nan 0.000 0.201 103 Q C 2.567 178.613 176.000 0.078 0.000 0.972 103 Q CA 3.518 59.386 55.803 0.109 0.000 0.847 103 Q CB -0.276 28.509 28.738 0.078 0.000 0.903 103 Q HN 0.155 8.536 8.270 0.185 0.000 0.433 104 Q N -0.253 119.581 119.800 0.057 0.000 2.124 104 Q HA -0.359 nan 4.340 nan 0.000 0.202 104 Q C 2.330 178.371 176.000 0.067 0.000 0.977 104 Q CA 3.009 58.840 55.803 0.046 0.000 0.850 104 Q CB -0.224 28.527 28.738 0.023 0.000 0.901 104 Q HN 0.153 8.279 8.270 0.049 0.173 0.429 105 A N -0.592 122.270 122.820 0.069 0.000 1.902 105 A HA -0.343 nan 4.320 nan 0.000 0.217 105 A C 2.017 179.657 177.584 0.094 0.000 1.181 105 A CA 3.105 55.198 52.037 0.094 0.000 0.623 105 A CB -0.813 18.233 19.000 0.075 0.000 0.818 105 A HN 0.251 8.352 8.150 0.048 0.077 0.443 106 N N -3.564 115.194 118.700 0.097 0.000 2.188 106 N HA -0.235 nan 4.740 nan 0.000 0.184 106 N C 2.022 177.568 175.510 0.060 0.000 1.018 106 N CA 2.820 55.918 53.050 0.080 0.000 0.858 106 N CB 0.285 38.824 38.487 0.086 0.000 0.989 106 N HN -0.149 8.299 8.380 0.114 0.000 0.426 107 T N 1.281 115.871 114.554 0.061 0.000 2.809 107 T HA -0.126 nan 4.350 nan 0.000 0.260 107 T C 1.286 176.019 174.700 0.056 0.000 1.039 107 T CA 2.796 64.926 62.100 0.050 0.000 1.141 107 T CB 0.025 68.920 68.868 0.046 0.000 0.869 107 T HN -0.338 7.941 8.240 0.066 0.000 0.437 108 K N -0.018 120.428 120.400 0.077 0.000 2.057 108 K HA -0.179 nan 4.320 nan 0.000 0.207 108 K C -0.301 176.355 176.600 0.093 0.000 1.049 108 K CA 2.553 58.902 56.287 0.103 0.000 0.931 108 K CB 1.095 33.691 32.500 0.159 0.000 0.714 108 K HN -0.016 8.282 8.250 0.080 0.000 0.440 109 c N -1.596 117.046 118.600 0.069 0.000 3.328 109 c HA 0.518 nan 4.570 nan 0.000 0.230 109 c C -1.278 172.812 174.090 -0.000 0.000 1.232 109 c CA -3.089 53.246 56.329 0.010 0.000 1.431 109 c CB -0.758 41.720 42.510 -0.053 0.000 1.818 109 c HN -0.119 8.157 8.230 0.078 0.000 0.484 110 P HA -0.158 nan 4.420 nan 0.000 0.221 110 P C -0.416 176.879 177.300 -0.008 0.000 1.145 110 P CA 2.173 65.278 63.100 0.008 0.000 0.795 110 P CB -0.068 31.638 31.700 0.010 0.000 0.775 111 D N -2.851 117.531 120.400 -0.029 0.000 2.349 111 D HA 0.020 nan 4.640 nan 0.000 0.214 111 D C -0.989 175.274 176.300 -0.062 0.000 1.063 111 D CA -0.366 53.609 54.000 -0.041 0.000 0.847 111 D CB -0.642 40.130 40.800 -0.045 0.000 0.933 111 D HN 0.095 8.403 8.370 -0.037 0.040 0.513 112 A N 0.238 123.014 122.820 -0.073 0.000 2.371 112 A HA 0.253 nan 4.320 nan 0.000 0.257 112 A C -0.364 177.181 177.584 -0.064 0.000 1.089 112 A CA 0.032 52.005 52.037 -0.107 0.000 0.794 112 A CB 0.758 19.676 19.000 -0.137 0.000 1.029 112 A HN -0.614 7.443 8.150 -0.056 0.060 0.488 113 T N 3.000 117.502 114.554 -0.088 0.000 2.856 113 T HA 0.403 nan 4.350 nan 0.000 0.292 113 T C -0.508 174.185 174.700 -0.012 0.000 0.980 113 T CA 0.945 63.015 62.100 -0.050 0.000 1.091 113 T CB 0.262 69.077 68.868 -0.089 0.000 0.936 113 T HN 0.168 8.327 8.240 -0.135 0.000 0.503 114 L N 4.667 125.929 121.223 0.065 0.000 2.344 114 L HA 1.036 nan 4.340 nan 0.000 0.272 114 L C -1.347 175.634 176.870 0.185 0.000 1.035 114 L CA -1.082 53.843 54.840 0.142 0.000 0.807 114 L CB 1.683 43.883 42.059 0.235 0.000 1.237 114 L HN 0.146 8.418 8.230 0.071 0.000 0.442 115 I N -6.311 114.419 120.570 0.268 0.000 3.006 115 I HA 0.931 nan 4.170 nan 0.000 0.306 115 I C -2.339 174.048 176.117 0.449 0.000 1.250 115 I CA -1.630 59.882 61.300 0.353 0.000 0.996 115 I CB 3.969 42.179 38.000 0.350 0.000 1.261 115 I HN 0.475 8.849 8.210 0.273 0.000 0.442 116 A N -0.279 122.798 122.820 0.428 0.000 2.569 116 A HA 0.966 nan 4.320 nan 0.000 0.290 116 A C -2.162 175.621 177.584 0.332 0.000 1.136 116 A CA -1.566 50.621 52.037 0.252 0.000 0.710 116 A CB 3.615 22.762 19.000 0.245 0.000 1.303 116 A HN 0.469 8.871 8.150 0.420 0.000 0.413 117 G N -3.434 105.458 108.800 0.154 0.000 2.601 117 G HA2 0.668 nan 3.960 nan 0.000 0.291 117 G HA3 0.668 nan 3.960 nan 0.000 0.291 117 G C -2.709 172.165 174.900 -0.043 0.000 1.456 117 G CA 0.075 45.348 45.100 0.290 0.000 0.804 117 G HN -0.253 8.000 8.290 -0.061 0.000 0.499 118 G N -2.605 106.196 108.800 0.001 0.000 2.673 118 G HA2 0.665 nan 3.960 nan 0.000 0.292 118 G HA3 0.665 nan 3.960 nan 0.000 0.292 118 G C -3.576 171.439 174.900 0.192 0.000 1.450 118 G CA 0.132 45.094 45.100 -0.229 0.000 0.837 118 G HN -0.144 8.257 8.290 0.186 0.000 0.505 119 Y N 2.400 122.699 120.300 -0.001 0.000 2.391 119 Y HA 0.683 nan 4.550 nan 0.000 0.341 119 Y C -1.255 174.711 175.900 0.110 0.000 0.965 119 Y CA -3.231 54.952 58.100 0.137 0.000 1.067 119 Y CB 2.735 41.265 38.460 0.118 0.000 1.199 119 Y HN -0.117 8.156 8.280 -0.011 0.000 0.450 120 S N 6.717 122.325 115.700 -0.153 0.000 4.064 120 S HA -0.608 nan 4.470 nan 0.000 0.625 120 S C 0.805 175.391 174.600 -0.022 0.000 2.010 120 S CA 2.775 60.867 58.200 -0.180 0.000 4.186 120 S CB -0.536 62.241 63.200 -0.705 0.000 0.211 120 S HN 0.745 9.136 8.310 0.135 0.000 0.605 121 Q N 3.593 123.381 119.800 -0.020 0.000 2.152 121 Q HA -0.292 nan 4.340 nan 0.000 0.206 121 Q C 1.911 177.936 176.000 0.043 0.000 0.985 121 Q CA 2.943 58.777 55.803 0.053 0.000 0.863 121 Q CB -0.215 28.591 28.738 0.114 0.000 0.904 121 Q HN 0.656 8.887 8.270 -0.064 0.000 0.422 122 G N -3.082 105.742 108.800 0.040 0.000 2.443 122 G HA2 -0.253 nan 3.960 nan 0.000 0.219 122 G HA3 -0.253 nan 3.960 nan 0.000 0.219 122 G C 0.338 175.178 174.900 -0.100 0.000 1.131 122 G CA 1.321 46.374 45.100 -0.078 0.000 0.775 122 G HN 0.044 8.372 8.290 0.058 -0.003 0.547 123 A N 2.020 124.841 122.820 0.001 0.000 1.897 123 A HA -0.126 nan 4.320 nan 0.000 0.215 123 A C 1.688 179.318 177.584 0.077 0.000 1.181 123 A CA 2.742 54.792 52.037 0.020 0.000 0.620 123 A CB -0.735 18.346 19.000 0.136 0.000 0.821 123 A HN -0.238 7.764 8.150 0.035 0.169 0.443 124 A N -0.617 122.290 122.820 0.145 0.000 1.902 124 A HA -0.256 nan 4.320 nan 0.000 0.217 124 A C 1.732 179.328 177.584 0.019 0.000 1.181 124 A CA 2.931 55.051 52.037 0.138 0.000 0.623 124 A CB -0.697 18.344 19.000 0.068 0.000 0.818 124 A HN -0.446 7.780 8.150 0.125 0.000 0.443 125 L N -1.047 120.133 121.223 -0.071 0.000 2.012 125 L HA -0.368 nan 4.340 nan 0.000 0.210 125 L C 1.651 178.440 176.870 -0.135 0.000 1.073 125 L CA 2.705 57.447 54.840 -0.163 0.000 0.748 125 L CB -0.822 41.008 42.059 -0.382 0.000 0.891 125 L HN 0.191 8.380 8.230 -0.069 0.000 0.431 126 A N -1.786 120.953 122.820 -0.135 0.000 1.902 126 A HA -0.400 nan 4.320 nan 0.000 0.217 126 A C 1.834 179.343 177.584 -0.125 0.000 1.181 126 A CA 3.214 55.181 52.037 -0.116 0.000 0.623 126 A CB -1.065 17.857 19.000 -0.132 0.000 0.818 126 A HN 0.270 8.223 8.150 -0.145 0.110 0.443 127 A N -2.273 120.489 122.820 -0.096 0.000 1.898 127 A HA -0.277 nan 4.320 nan 0.000 0.216 127 A C 1.903 179.458 177.584 -0.049 0.000 1.181 127 A CA 2.836 54.832 52.037 -0.067 0.000 0.620 127 A CB -0.664 18.393 19.000 0.096 0.000 0.819 127 A HN -0.016 8.094 8.150 -0.068 0.000 0.442 128 A N -1.927 120.874 122.820 -0.032 0.000 1.898 128 A HA -0.309 nan 4.320 nan 0.000 0.216 128 A C 1.427 178.974 177.584 -0.062 0.000 1.181 128 A CA 3.113 55.129 52.037 -0.036 0.000 0.620 128 A CB -0.706 18.275 19.000 -0.033 0.000 0.819 128 A HN 0.066 8.202 8.150 -0.023 0.000 0.442 129 C N -1.302 117.951 119.300 -0.078 0.000 2.432 129 C HA -0.342 nan 4.460 nan 0.000 0.277 129 C C 1.845 176.736 174.990 -0.165 0.000 1.249 129 C CA 3.591 62.559 59.018 -0.084 0.000 1.725 129 C CB -1.378 26.346 27.740 -0.027 0.000 2.028 129 C HN -0.055 8.128 8.230 -0.079 0.000 0.477 130 I N 0.002 120.433 120.570 -0.232 0.000 2.286 130 I HA -0.598 nan 4.170 nan 0.000 0.248 130 I C 1.586 177.587 176.117 -0.193 0.000 1.115 130 I CA 4.171 65.274 61.300 -0.328 0.000 1.392 130 I CB -0.302 37.429 38.000 -0.448 0.000 1.065 130 I HN 0.161 8.251 8.210 -0.199 0.000 0.418 131 E N 0.445 120.574 120.200 -0.118 0.000 2.118 131 E HA -0.425 nan 4.350 nan 0.000 0.195 131 E C 2.346 178.912 176.600 -0.057 0.000 0.992 131 E CA 3.528 59.893 56.400 -0.059 0.000 0.804 131 E CB -0.205 29.477 29.700 -0.031 0.000 0.741 131 E HN -0.211 8.079 8.360 -0.117 0.000 0.458 132 D N -1.689 118.670 120.400 -0.068 0.000 2.323 132 D HA -0.084 nan 4.640 nan 0.000 0.209 132 D C 0.796 177.060 176.300 -0.060 0.000 0.973 132 D CA 1.145 55.115 54.000 -0.051 0.000 0.874 132 D CB 0.260 41.036 40.800 -0.040 0.000 0.930 132 D HN -0.633 7.577 8.370 -0.081 0.111 0.521 133 L N 0.647 121.808 121.223 -0.102 0.000 2.514 133 L HA -0.165 nan 4.340 nan 0.000 0.280 133 L C -0.380 176.447 176.870 -0.072 0.000 1.223 133 L CA -0.193 54.578 54.840 -0.115 0.000 0.864 133 L CB 0.817 42.736 42.059 -0.232 0.000 1.118 133 L HN -0.602 7.396 8.230 -0.133 0.152 0.494 134 D N 2.372 122.743 120.400 -0.049 0.000 2.525 134 D HA -0.113 nan 4.640 nan 0.000 0.235 134 D C 1.269 177.550 176.300 -0.032 0.000 1.137 134 D CA 0.905 54.888 54.000 -0.028 0.000 0.868 134 D CB 0.964 41.757 40.800 -0.012 0.000 1.180 134 D HN -0.036 8.308 8.370 -0.043 0.000 0.465 135 S N 6.200 121.889 115.700 -0.019 0.000 2.399 135 S HA -0.310 nan 4.470 nan 0.000 0.231 135 S C 1.598 176.195 174.600 -0.006 0.000 1.022 135 S CA 3.440 61.634 58.200 -0.011 0.000 0.983 135 S CB -0.004 63.193 63.200 -0.004 0.000 0.803 135 S HN 0.451 8.752 8.310 -0.014 0.000 0.480 136 A N 1.490 124.308 122.820 -0.004 0.000 2.019 136 A HA -0.158 nan 4.320 nan 0.000 0.219 136 A C 1.188 178.776 177.584 0.007 0.000 1.164 136 A CA 2.477 54.516 52.037 0.003 0.000 0.644 136 A CB -0.663 18.340 19.000 0.006 0.000 0.805 136 A HN -0.329 7.983 8.150 -0.004 -0.164 0.449 137 I N -3.270 117.299 120.570 -0.002 0.000 2.494 137 I HA -0.222 nan 4.170 nan 0.000 0.250 137 I C 2.135 178.233 176.117 -0.032 0.000 1.112 137 I CA 2.451 63.752 61.300 0.002 0.000 1.438 137 I CB 0.255 38.258 38.000 0.005 0.000 1.111 137 I HN -0.604 7.584 8.210 -0.012 0.014 0.431 138 R N 1.070 121.527 120.500 -0.073 0.000 2.103 138 R HA -0.419 nan 4.340 nan 0.000 0.242 138 R C 2.257 178.588 176.300 0.053 0.000 1.142 138 R CA 3.902 59.959 56.100 -0.073 0.000 0.960 138 R CB -0.222 30.052 30.300 -0.042 0.000 0.858 138 R HN 0.120 8.349 8.270 -0.069 0.000 0.439 139 D N -1.687 118.738 120.400 0.041 0.000 2.348 139 D HA -0.068 nan 4.640 nan 0.000 0.216 139 D C 1.375 177.705 176.300 0.049 0.000 0.970 139 D CA 2.366 56.394 54.000 0.046 0.000 0.889 139 D CB -0.745 40.065 40.800 0.016 0.000 0.912 139 D HN 0.042 8.412 8.370 0.017 0.009 0.524 140 K N -1.155 119.278 120.400 0.054 0.000 2.426 140 K HA -0.031 nan 4.320 nan 0.000 0.193 140 K C -0.214 176.445 176.600 0.098 0.000 1.028 140 K CA 0.439 56.763 56.287 0.061 0.000 1.047 140 K CB 0.631 33.167 32.500 0.060 0.000 0.821 140 K HN -0.324 7.773 8.250 0.044 0.179 0.513 141 I N 0.780 121.435 120.570 0.141 0.000 2.329 141 I HA -0.087 nan 4.170 nan 0.000 0.295 141 I C 0.115 176.372 176.117 0.233 0.000 1.109 141 I CA -0.142 61.280 61.300 0.203 0.000 1.297 141 I CB -0.761 37.343 38.000 0.172 0.000 1.433 141 I HN -0.228 7.898 8.210 0.133 0.164 0.509 142 A N 9.055 131.964 122.820 0.148 0.000 2.066 142 A HA -0.030 nan 4.320 nan 0.000 0.218 142 A C -0.584 177.061 177.584 0.101 0.000 1.157 142 A CA 1.467 53.553 52.037 0.082 0.000 0.670 142 A CB 0.316 19.328 19.000 0.021 0.000 0.804 142 A HN 0.517 8.745 8.150 0.129 0.000 0.453 143 G N -5.306 103.622 108.800 0.214 0.000 2.733 143 G HA2 0.091 nan 3.960 nan 0.000 0.297 143 G HA3 0.091 nan 3.960 nan 0.000 0.297 143 G C -2.641 172.496 174.900 0.394 0.000 1.452 143 G CA -0.084 45.182 45.100 0.276 0.000 0.940 143 G HN -0.839 7.570 8.290 0.246 0.029 0.547 144 T N 3.633 118.472 114.554 0.475 0.000 2.886 144 T HA 0.793 nan 4.350 nan 0.000 0.292 144 T C -1.464 173.380 174.700 0.240 0.000 1.012 144 T CA -0.641 61.637 62.100 0.297 0.000 0.982 144 T CB 2.806 71.715 68.868 0.068 0.000 1.018 144 T HN 0.511 9.111 8.240 0.600 0.000 0.451 145 V N 0.445 120.470 119.914 0.184 0.000 2.555 145 V HA 1.104 nan 4.120 nan 0.000 0.302 145 V C -2.071 173.937 176.094 -0.144 0.000 1.038 145 V CA -2.616 59.675 62.300 -0.013 0.000 0.887 145 V CB 1.466 33.325 31.823 0.060 0.000 0.991 145 V HN 0.432 8.783 8.190 0.268 0.000 0.434 146 L N 3.063 124.107 121.223 -0.297 0.000 2.356 146 L HA 0.826 nan 4.340 nan 0.000 0.277 146 L C -1.368 175.380 176.870 -0.203 0.000 0.996 146 L CA -1.207 53.488 54.840 -0.243 0.000 0.822 146 L CB 2.973 44.768 42.059 -0.440 0.000 1.256 146 L HN 0.496 8.524 8.230 -0.336 0.000 0.413 147 F N 0.294 120.283 119.950 0.064 0.000 2.495 147 F HA 0.555 nan 4.527 nan 0.000 0.327 147 F C 0.353 176.068 175.800 -0.142 0.000 1.103 147 F CA -1.622 56.276 58.000 -0.169 0.000 0.949 147 F CB 1.889 40.689 39.000 -0.334 0.000 1.142 147 F HN 0.618 9.125 8.300 0.344 0.000 0.457 148 G N 3.081 111.802 108.800 -0.131 0.000 2.366 148 G HA2 -0.541 nan 3.960 nan 0.000 0.299 148 G HA3 -0.541 nan 3.960 nan 0.000 0.299 148 G C -1.006 174.103 174.900 0.348 0.000 1.020 148 G CA 0.682 45.962 45.100 0.300 0.000 1.026 148 G HN 0.650 8.739 8.290 -0.336 0.000 0.512 149 Y N 1.374 121.745 120.300 0.120 0.000 2.754 149 Y HA -0.170 nan 4.550 nan 0.000 0.349 149 Y C 0.301 176.236 175.900 0.057 0.000 1.179 149 Y CA -2.173 55.968 58.100 0.068 0.000 1.538 149 Y CB -0.179 38.300 38.460 0.032 0.000 1.200 149 Y HN -0.704 7.787 8.280 0.351 0.000 0.522 150 T N 3.981 118.581 114.554 0.077 0.000 3.007 150 T HA -0.200 nan 4.350 nan 0.000 0.270 150 T C 0.088 174.643 174.700 -0.241 0.000 1.107 150 T CA 1.770 63.828 62.100 -0.071 0.000 1.118 150 T CB -0.429 68.425 68.868 -0.023 0.000 0.889 150 T HN 0.016 8.380 8.240 0.207 0.000 0.506 151 K N -1.883 118.186 120.400 -0.552 0.000 2.498 151 K HA 0.235 nan 4.320 nan 0.000 0.207 151 K C -0.090 175.976 176.600 -0.890 0.000 1.033 151 K CA -1.345 54.574 56.287 -0.614 0.000 1.138 151 K CB -0.975 31.264 32.500 -0.435 0.000 0.860 151 K HN -0.353 7.470 8.250 -0.658 0.032 0.490 152 N N 1.594 119.776 118.700 -0.863 0.000 2.069 152 N HA -0.320 nan 4.740 nan 0.000 0.191 152 N C 0.934 176.323 175.510 -0.201 0.000 1.031 152 N CA 4.076 56.844 53.050 -0.470 0.000 0.852 152 N CB -0.010 38.412 38.487 -0.109 0.000 1.018 152 N HN -0.289 7.646 8.380 -0.627 0.069 0.423 153 L N -1.144 119.985 121.223 -0.157 0.000 2.072 153 L HA -0.273 nan 4.340 nan 0.000 0.205 153 L C 1.570 178.388 176.870 -0.086 0.000 1.079 153 L CA 3.527 58.316 54.840 -0.085 0.000 0.752 153 L CB -0.368 41.654 42.059 -0.062 0.000 0.906 153 L HN 0.137 8.265 8.230 -0.170 0.000 0.436 154 Q N -1.655 118.074 119.800 -0.118 0.000 2.119 154 Q HA -0.327 nan 4.340 nan 0.000 0.201 154 Q C 1.399 177.357 176.000 -0.069 0.000 0.972 154 Q CA 3.153 58.904 55.803 -0.088 0.000 0.847 154 Q CB -0.406 28.273 28.738 -0.098 0.000 0.903 154 Q HN 0.207 8.380 8.270 -0.161 0.000 0.433 155 N N -3.515 115.130 118.700 -0.092 0.000 2.270 155 N HA 0.121 nan 4.740 nan 0.000 0.198 155 N C -1.336 174.184 175.510 0.016 0.000 1.117 155 N CA -0.389 52.650 53.050 -0.019 0.000 0.845 155 N CB 0.342 38.847 38.487 0.031 0.000 0.980 155 N HN -0.189 8.076 8.380 -0.172 0.011 0.486 156 R N -3.186 117.309 120.500 -0.008 0.000 3.416 156 R HA -0.387 nan 4.340 nan 0.000 0.263 156 R C 0.210 176.539 176.300 0.047 0.000 1.053 156 R CA 0.272 56.380 56.100 0.013 0.000 0.705 156 R CB -3.035 27.272 30.300 0.012 0.000 1.124 156 R HN -0.097 7.950 8.270 -0.040 0.199 0.444 157 G N -4.432 104.420 108.800 0.087 0.000 2.153 157 G HA2 -0.425 nan 3.960 nan 0.000 0.252 157 G HA3 -0.425 nan 3.960 nan 0.000 0.252 157 G C -0.592 174.411 174.900 0.172 0.000 0.994 157 G CA 0.380 45.572 45.100 0.153 0.000 0.698 157 G HN 0.453 8.661 8.290 0.048 0.111 0.521 158 R N -1.602 119.013 120.500 0.192 0.000 2.873 158 R HA 0.308 nan 4.340 nan 0.000 0.264 158 R C -1.399 175.016 176.300 0.192 0.000 1.026 158 R CA -2.554 53.633 56.100 0.146 0.000 1.002 158 R CB 2.513 32.871 30.300 0.096 0.000 1.174 158 R HN -0.549 7.697 8.270 0.191 0.139 0.488 159 I N 2.580 123.232 120.570 0.137 0.000 2.321 159 I HA 0.293 nan 4.170 nan 0.000 0.291 159 I C -1.650 174.537 176.117 0.116 0.000 0.998 159 I CA -3.419 57.946 61.300 0.107 0.000 1.227 159 I CB 0.977 38.988 38.000 0.018 0.000 1.368 159 I HN 0.295 8.593 8.210 0.147 0.000 0.466 160 P HA -0.143 nan 4.420 nan 0.000 0.264 160 P C -1.498 175.843 177.300 0.068 0.000 1.183 160 P CA 1.001 64.138 63.100 0.062 0.000 0.763 160 P CB 0.162 31.885 31.700 0.038 0.000 0.807 161 N N -3.646 115.094 118.700 0.066 0.000 2.878 161 N HA -0.454 nan 4.740 nan 0.000 0.247 161 N C -2.123 173.466 175.510 0.131 0.000 1.021 161 N CA 1.323 54.414 53.050 0.067 0.000 0.873 161 N CB -1.311 37.201 38.487 0.043 0.000 1.128 161 N HN 0.269 8.681 8.380 0.053 0.000 0.571 162 Y N 0.731 121.018 120.300 -0.021 0.000 2.442 162 Y HA 0.273 nan 4.550 nan 0.000 0.344 162 Y C -3.033 172.862 175.900 -0.009 0.000 0.976 162 Y CA -2.719 55.367 58.100 -0.023 0.000 1.040 162 Y CB 2.747 41.186 38.460 -0.034 0.000 1.228 162 Y HN -0.686 7.661 8.280 0.183 0.042 0.451 163 P HA 0.040 nan 4.420 nan 0.000 0.271 163 P C -0.400 176.780 177.300 -0.200 0.000 1.218 163 P CA -0.340 62.600 63.100 -0.266 0.000 0.780 163 P CB 1.060 32.591 31.700 -0.282 0.000 0.901 164 A N 3.467 126.240 122.820 -0.077 0.000 1.972 164 A HA -0.231 nan 4.320 nan 0.000 0.219 164 A C 1.883 179.459 177.584 -0.014 0.000 1.169 164 A CA 2.796 54.817 52.037 -0.026 0.000 0.635 164 A CB -0.685 18.306 19.000 -0.015 0.000 0.810 164 A HN 0.425 8.536 8.150 -0.065 0.000 0.446 165 D N -4.779 115.603 120.400 -0.029 0.000 2.312 165 D HA -0.219 nan 4.640 nan 0.000 0.211 165 D C 1.133 177.488 176.300 0.092 0.000 0.964 165 D CA 2.286 56.301 54.000 0.025 0.000 0.877 165 D CB -0.821 39.973 40.800 -0.009 0.000 0.924 165 D HN 0.436 8.771 8.370 -0.058 0.000 0.515 166 R N -2.813 117.691 120.500 0.008 0.000 2.362 166 R HA 0.236 nan 4.340 nan 0.000 0.227 166 R C -0.814 175.720 176.300 0.390 0.000 0.905 166 R CA -0.393 55.769 56.100 0.102 0.000 1.067 166 R CB 0.616 30.784 30.300 -0.221 0.000 1.078 166 R HN -0.631 7.415 8.270 -0.119 0.153 0.516 167 T N 1.478 116.189 114.554 0.262 0.000 2.824 167 T HA 0.496 nan 4.350 nan 0.000 0.280 167 T C -1.497 173.084 174.700 -0.198 0.000 0.995 167 T CA -0.430 61.766 62.100 0.159 0.000 1.009 167 T CB 1.312 70.242 68.868 0.103 0.000 0.955 167 T HN -0.615 7.533 8.240 0.148 0.181 0.452 168 K N 6.008 126.113 120.400 -0.491 0.000 2.507 168 K HA 0.352 nan 4.320 nan 0.000 0.252 168 K C -2.149 174.045 176.600 -0.677 0.000 0.943 168 K CA -0.875 54.894 56.287 -0.864 0.000 0.808 168 K CB 3.308 34.862 32.500 -1.577 0.000 1.142 168 K HN 0.478 8.550 8.250 -0.298 0.000 0.426 169 V N 5.515 125.069 119.914 -0.601 0.000 2.459 169 V HA 0.635 nan 4.120 nan 0.000 0.295 169 V C -0.621 175.154 176.094 -0.531 0.000 1.029 169 V CA -0.995 61.060 62.300 -0.409 0.000 0.874 169 V CB 1.162 32.898 31.823 -0.146 0.000 0.985 169 V HN 0.128 7.944 8.190 -0.623 0.000 0.438 170 F N 6.768 126.639 119.950 -0.131 0.000 2.382 170 F HA 0.314 nan 4.527 nan 0.000 0.361 170 F C -1.624 174.285 175.800 0.183 0.000 1.109 170 F CA -1.516 56.508 58.000 0.041 0.000 1.031 170 F CB 1.903 40.952 39.000 0.082 0.000 1.234 170 F HN 0.782 9.055 8.300 -0.045 0.000 0.445 171 c N 5.464 124.298 118.600 0.390 0.000 2.407 171 c HA 0.326 nan 4.570 nan 0.000 0.328 171 c C -1.004 173.319 174.090 0.387 0.000 1.137 171 c CA -1.599 54.977 56.329 0.411 0.000 1.390 171 c CB 1.010 43.666 42.510 0.244 0.000 1.989 171 c HN 0.642 9.035 8.230 0.272 0.000 0.432 172 N N 7.120 126.092 118.700 0.454 0.000 2.492 172 N HA 0.031 nan 4.740 nan 0.000 0.260 172 N C 0.291 175.894 175.510 0.155 0.000 1.215 172 N CA 0.065 53.242 53.050 0.212 0.000 0.923 172 N CB 1.239 39.739 38.487 0.020 0.000 1.092 172 N HN 0.315 9.127 8.380 0.719 0.000 0.448 173 T N 1.695 116.309 114.554 0.102 0.000 2.908 173 T HA -0.126 nan 4.350 nan 0.000 0.301 173 T C 0.976 175.716 174.700 0.067 0.000 1.019 173 T CA 2.437 64.583 62.100 0.076 0.000 1.152 173 T CB -0.045 68.856 68.868 0.055 0.000 0.966 173 T HN 0.414 8.710 8.240 0.094 0.000 0.540 174 G N 6.867 115.707 108.800 0.066 0.000 2.176 174 G HA2 -0.356 nan 3.960 nan 0.000 0.253 174 G HA3 -0.356 nan 3.960 nan 0.000 0.253 174 G C -1.197 173.750 174.900 0.080 0.000 0.979 174 G CA -0.259 44.876 45.100 0.058 0.000 0.641 174 G HN 0.365 8.695 8.290 0.067 0.000 0.530 175 D N 1.474 121.947 120.400 0.122 0.000 2.393 175 D HA 0.191 nan 4.640 nan 0.000 0.232 175 D C 0.814 177.183 176.300 0.115 0.000 1.192 175 D CA -1.650 52.454 54.000 0.173 0.000 0.882 175 D CB -0.297 40.702 40.800 0.332 0.000 1.038 175 D HN -0.364 8.024 8.370 0.129 0.059 0.499 176 L N 5.232 126.490 121.223 0.057 0.000 2.265 176 L HA -0.312 nan 4.340 nan 0.000 0.215 176 L C 1.349 178.214 176.870 -0.009 0.000 1.117 176 L CA 2.355 57.206 54.840 0.017 0.000 0.782 176 L CB -0.356 41.703 42.059 -0.001 0.000 0.914 176 L HN -0.062 8.203 8.230 0.058 0.000 0.441 177 V N -5.414 114.479 119.914 -0.036 0.000 2.970 177 V HA -0.149 nan 4.120 nan 0.000 0.260 177 V C 1.745 177.834 176.094 -0.010 0.000 1.100 177 V CA 2.483 64.745 62.300 -0.063 0.000 1.122 177 V CB -1.343 30.385 31.823 -0.157 0.000 0.721 177 V HN -0.456 7.887 8.190 -0.045 -0.179 0.483 178 c N -0.931 117.701 118.600 0.054 0.000 2.562 178 c HA -0.001 nan 4.570 nan 0.000 0.266 178 c C 0.946 175.043 174.090 0.012 0.000 1.382 178 c CA 2.102 58.464 56.329 0.055 0.000 1.742 178 c CB -1.483 41.107 42.510 0.134 0.000 1.812 178 c HN 0.011 8.156 8.230 0.088 0.137 0.559 179 T N 0.299 114.856 114.554 0.005 0.000 3.266 179 T HA 0.240 nan 4.350 nan 0.000 0.278 179 T C 0.033 174.720 174.700 -0.021 0.000 1.010 179 T CA 0.084 62.183 62.100 -0.003 0.000 0.909 179 T CB -0.760 68.119 68.868 0.018 0.000 1.122 179 T HN -0.397 7.657 8.240 0.007 0.190 0.536 180 G N 0.893 109.668 108.800 -0.041 0.000 2.175 180 G HA2 -0.357 nan 3.960 nan 0.000 0.244 180 G HA3 -0.357 nan 3.960 nan 0.000 0.244 180 G C -0.961 173.913 174.900 -0.043 0.000 0.982 180 G CA -0.040 45.031 45.100 -0.049 0.000 0.641 180 G HN -0.307 7.888 8.290 -0.051 0.065 0.527 181 S N -0.196 115.479 115.700 -0.041 0.000 2.747 181 S HA 0.308 nan 4.470 nan 0.000 0.300 181 S C 0.109 174.675 174.600 -0.057 0.000 1.121 181 S CA -1.925 56.250 58.200 -0.040 0.000 0.995 181 S CB 1.223 64.405 63.200 -0.030 0.000 1.113 181 S HN -0.430 7.821 8.310 -0.039 0.035 0.547 182 L N 0.804 121.994 121.223 -0.054 0.000 3.014 182 L HA 0.237 nan 4.340 nan 0.000 0.263 182 L C -0.469 176.358 176.870 -0.072 0.000 1.207 182 L CA -0.704 54.094 54.840 -0.069 0.000 1.017 182 L CB 0.574 42.602 42.059 -0.051 0.000 1.360 182 L HN 0.269 8.474 8.230 -0.042 0.000 0.560 183 I N 1.252 121.786 120.570 -0.061 0.000 2.496 183 I HA -0.092 nan 4.170 nan 0.000 0.285 183 I C -0.234 175.840 176.117 -0.072 0.000 1.080 183 I CA -0.418 60.854 61.300 -0.047 0.000 1.404 183 I CB 0.011 37.996 38.000 -0.024 0.000 1.403 183 I HN -0.590 7.521 8.210 -0.054 0.067 0.539 184 V N 7.079 126.965 119.914 -0.047 0.000 2.348 184 V HA 0.087 nan 4.120 nan 0.000 0.270 184 V C -1.039 175.078 176.094 0.038 0.000 1.037 184 V CA -0.214 62.071 62.300 -0.025 0.000 0.872 184 V CB 0.104 31.946 31.823 0.033 0.000 1.002 184 V HN 0.231 8.405 8.190 -0.025 0.000 0.464 185 A N 7.642 130.500 122.820 0.064 0.000 2.313 185 A HA 0.417 nan 4.320 nan 0.000 0.323 185 A C -0.234 177.415 177.584 0.108 0.000 1.133 185 A CA -1.255 50.825 52.037 0.071 0.000 0.847 185 A CB 2.028 21.061 19.000 0.055 0.000 1.308 185 A HN 0.052 8.247 8.150 0.075 0.000 0.475 186 A N -0.814 122.051 122.820 0.074 0.000 1.948 186 A HA -0.149 nan 4.320 nan 0.000 0.220 186 A C -0.525 177.092 177.584 0.055 0.000 1.177 186 A CA 3.950 56.024 52.037 0.063 0.000 0.636 186 A CB -2.293 16.726 19.000 0.031 0.000 0.815 186 A HN 0.728 8.911 8.150 0.055 0.000 0.449 187 P HA -0.200 nan 4.420 nan 0.000 0.221 187 P C 1.238 178.552 177.300 0.023 0.000 1.145 187 P CA 2.323 65.422 63.100 -0.001 0.000 0.795 187 P CB -0.360 31.357 31.700 0.029 0.000 0.775 188 H N -0.925 118.201 119.070 0.093 0.000 2.491 188 H HA -0.147 nan 4.556 nan 0.000 0.290 188 H C 0.739 176.272 175.328 0.343 0.000 1.050 188 H CA 2.483 58.710 56.048 0.297 0.000 1.309 188 H CB 0.178 30.095 29.762 0.259 0.000 1.392 188 H HN -0.174 8.112 8.280 0.264 0.152 0.554 189 L N -3.094 118.212 121.223 0.139 0.000 2.741 189 L HA 0.103 nan 4.340 nan 0.000 0.237 189 L C -0.531 176.291 176.870 -0.081 0.000 1.178 189 L CA -1.101 53.779 54.840 0.067 0.000 0.973 189 L CB -0.930 41.180 42.059 0.085 0.000 1.255 189 L HN -0.553 7.603 8.230 0.129 0.152 0.498 190 A N -1.552 121.114 122.820 -0.257 0.000 2.793 190 A HA 0.329 nan 4.320 nan 0.000 0.301 190 A C -0.305 177.008 177.584 -0.451 0.000 1.172 190 A CA 0.046 51.901 52.037 -0.304 0.000 0.973 190 A CB 0.004 18.852 19.000 -0.254 0.000 1.164 190 A HN -0.844 7.005 8.150 -0.373 0.078 0.542 191 Y N -2.611 117.590 120.300 -0.165 0.000 2.457 191 Y HA -0.009 nan 4.550 nan 0.000 0.263 191 Y C 1.321 177.042 175.900 -0.298 0.000 1.164 191 Y CA -0.316 57.657 58.100 -0.211 0.000 1.274 191 Y CB -0.200 38.067 38.460 -0.323 0.000 1.097 191 Y HN -0.056 8.049 8.280 -0.199 0.056 0.523 192 G N 1.148 109.845 108.800 -0.170 0.000 2.599 192 G HA2 -0.366 nan 3.960 nan 0.000 0.219 192 G HA3 -0.366 nan 3.960 nan 0.000 0.219 192 G C -1.269 173.551 174.900 -0.133 0.000 1.193 192 G CA 2.717 47.716 45.100 -0.170 0.000 0.778 192 G HN 0.633 8.767 8.290 -0.173 0.053 0.589 193 P HA -0.192 nan 4.420 nan 0.000 0.215 193 P C 1.160 178.420 177.300 -0.066 0.000 1.153 193 P CA 2.851 65.914 63.100 -0.063 0.000 0.853 193 P CB -0.312 31.364 31.700 -0.039 0.000 0.788 194 D N -2.698 117.654 120.400 -0.080 0.000 2.117 194 D HA -0.257 nan 4.640 nan 0.000 0.197 194 D C 1.837 178.048 176.300 -0.148 0.000 0.987 194 D CA 3.205 57.097 54.000 -0.180 0.000 0.829 194 D CB -0.737 39.866 40.800 -0.327 0.000 0.961 194 D HN -0.644 7.693 8.370 -0.054 0.000 0.460 195 A N -1.051 121.686 122.820 -0.140 0.000 2.015 195 A HA -0.193 nan 4.320 nan 0.000 0.219 195 A C 1.093 178.627 177.584 -0.084 0.000 1.163 195 A CA 2.271 54.227 52.037 -0.135 0.000 0.646 195 A CB -0.439 18.325 19.000 -0.393 0.000 0.806 195 A HN -0.231 7.803 8.150 -0.193 0.000 0.448 196 R N -3.255 117.192 120.500 -0.089 0.000 2.153 196 R HA -0.126 nan 4.340 nan 0.000 0.218 196 R C 0.979 177.258 176.300 -0.035 0.000 1.072 196 R CA 1.879 57.942 56.100 -0.063 0.000 0.990 196 R CB 0.452 30.716 30.300 -0.060 0.000 0.889 196 R HN -0.332 7.773 8.270 -0.106 0.101 0.452 197 G N -2.431 106.358 108.800 -0.020 0.000 2.443 197 G HA2 0.439 nan 3.960 nan 0.000 0.188 197 G HA3 0.439 nan 3.960 nan 0.000 0.188 197 G C -2.036 172.896 174.900 0.054 0.000 1.654 197 G CA 0.413 45.519 45.100 0.011 0.000 0.685 197 G HN -0.436 7.725 8.290 -0.035 0.108 0.694 198 P HA -0.074 nan 4.420 nan 0.000 0.218 198 P C 0.964 178.442 177.300 0.296 0.000 1.149 198 P CA 2.217 65.442 63.100 0.207 0.000 0.817 198 P CB -0.188 31.698 31.700 0.311 0.000 0.785 199 A N -1.552 121.359 122.820 0.151 0.000 1.854 199 A HA -0.034 nan 4.320 nan 0.000 0.214 199 A C -0.941 176.790 177.584 0.244 0.000 1.192 199 A CA 4.729 56.919 52.037 0.255 0.000 0.611 199 A CB -2.644 16.446 19.000 0.150 0.000 0.832 199 A HN 0.367 8.505 8.150 -0.020 0.000 0.442 200 P HA -0.270 nan 4.420 nan 0.000 0.216 200 P C 1.653 178.998 177.300 0.076 0.000 1.150 200 P CA 2.795 65.926 63.100 0.051 0.000 0.837 200 P CB -0.625 31.063 31.700 -0.020 0.000 0.786 201 E N -0.832 119.431 120.200 0.105 0.000 2.058 201 E HA -0.380 nan 4.350 nan 0.000 0.194 201 E C 2.061 178.749 176.600 0.146 0.000 0.997 201 E CA 3.209 59.669 56.400 0.099 0.000 0.801 201 E CB -0.188 29.581 29.700 0.115 0.000 0.746 201 E HN -0.191 8.233 8.360 0.107 0.000 0.450 202 F N 0.590 120.593 119.950 0.090 0.000 2.075 202 F HA -0.341 nan 4.527 nan 0.000 0.297 202 F C 1.504 177.355 175.800 0.086 0.000 1.113 202 F CA 3.442 61.496 58.000 0.090 0.000 1.218 202 F CB 0.188 39.260 39.000 0.120 0.000 0.984 202 F HN -0.178 8.355 8.300 0.387 0.000 0.472 203 L N -1.258 120.053 121.223 0.147 0.000 2.042 203 L HA -0.512 nan 4.340 nan 0.000 0.210 203 L C 2.184 179.070 176.870 0.027 0.000 1.076 203 L CA 3.573 58.443 54.840 0.050 0.000 0.749 203 L CB -0.334 41.795 42.059 0.116 0.000 0.893 203 L HN -0.189 8.228 8.230 0.312 0.000 0.432 204 I N -1.602 119.002 120.570 0.056 0.000 2.179 204 I HA -0.630 nan 4.170 nan 0.000 0.242 204 I C 1.723 177.861 176.117 0.035 0.000 1.088 204 I CA 4.541 65.892 61.300 0.085 0.000 1.357 204 I CB -0.364 37.584 38.000 -0.086 0.000 1.051 204 I HN 0.367 8.604 8.210 0.045 0.000 0.409 205 E N 0.401 120.573 120.200 -0.047 0.000 2.085 205 E HA -0.428 nan 4.350 nan 0.000 0.194 205 E C 2.454 178.979 176.600 -0.125 0.000 0.994 205 E CA 3.594 59.947 56.400 -0.078 0.000 0.801 205 E CB -0.209 29.439 29.700 -0.087 0.000 0.743 205 E HN -0.143 8.189 8.360 -0.046 0.000 0.453 206 K N -1.819 118.433 120.400 -0.246 0.000 2.148 206 K HA -0.193 nan 4.320 nan 0.000 0.204 206 K C 2.797 179.340 176.600 -0.095 0.000 1.050 206 K CA 2.041 58.182 56.287 -0.243 0.000 0.942 206 K CB -0.376 31.872 32.500 -0.421 0.000 0.724 206 K HN -0.227 7.824 8.250 -0.332 0.000 0.446 207 V N 0.501 120.400 119.914 -0.025 0.000 2.307 207 V HA -0.383 nan 4.120 nan 0.000 0.245 207 V C 2.032 178.144 176.094 0.029 0.000 1.045 207 V CA 4.437 66.744 62.300 0.012 0.000 1.024 207 V CB -0.650 31.209 31.823 0.060 0.000 0.651 207 V HN 0.202 8.386 8.190 -0.011 0.000 0.449 208 R N -1.654 118.886 120.500 0.067 0.000 2.148 208 R HA -0.319 nan 4.340 nan 0.000 0.227 208 R C 2.210 178.513 176.300 0.005 0.000 1.103 208 R CA 3.195 59.325 56.100 0.049 0.000 0.983 208 R CB -0.443 29.885 30.300 0.047 0.000 0.874 208 R HN 0.268 8.591 8.270 0.089 0.000 0.451 209 A N -0.625 122.182 122.820 -0.021 0.000 1.933 209 A HA -0.160 nan 4.320 nan 0.000 0.218 209 A C 1.410 178.978 177.584 -0.026 0.000 1.175 209 A CA 2.928 54.946 52.037 -0.031 0.000 0.628 209 A CB -0.335 18.632 19.000 -0.054 0.000 0.814 209 A HN 0.023 8.044 8.150 -0.032 0.110 0.444 210 V N -7.008 112.890 119.914 -0.027 0.000 3.307 210 V HA 0.095 nan 4.120 nan 0.000 0.253 210 V C 1.403 177.484 176.094 -0.021 0.000 1.149 210 V CA 1.221 63.506 62.300 -0.025 0.000 1.112 210 V CB 0.117 31.923 31.823 -0.028 0.000 0.777 210 V HN -0.574 7.591 8.190 -0.029 0.007 0.464 211 R N -0.953 119.537 120.500 -0.016 0.000 2.265 211 R HA 0.193 nan 4.340 nan 0.000 0.194 211 R C 0.866 177.164 176.300 -0.003 0.000 0.931 211 R CA -0.066 56.025 56.100 -0.015 0.000 1.032 211 R CB 0.985 31.273 30.300 -0.020 0.000 0.980 211 R HN 0.291 8.554 8.270 -0.012 0.000 0.497 212 G N 0.527 109.329 108.800 0.003 0.000 2.553 212 G HA2 -0.335 nan 3.960 nan 0.000 0.242 212 G HA3 -0.335 nan 3.960 nan 0.000 0.242 212 G C -2.098 172.815 174.900 0.021 0.000 1.277 212 G CA -0.100 45.004 45.100 0.006 0.000 0.910 212 G HN 0.001 8.202 8.290 0.001 0.089 0.576 213 S N 0.000 115.711 115.700 0.019 0.000 2.498 213 S HA 0.000 nan 4.470 nan 0.000 0.327 213 S CA 0.000 58.218 58.200 0.029 0.000 1.107 213 S CB 0.000 63.215 63.200 0.026 0.000 0.593 213 S HN 0.000 8.316 8.310 0.011 0.000 0.517