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 3bwq_1_D DATA FIRST_RESID 31 DATA SEQUENCE GIEVLGVKTG XXSFTEVECF LNPQMGNPDE HQKGLSKSLA AEKQFTDDSP DATA SEQUENCE DKEQLPCYSV ARIPLPNINE DLTCGNILMW EAVTVKTEVI GVTAMLNLHS DATA SEQUENCE GTQKTHENGA GKPIQGSNFH FFAVGGEPLE LQGVLANYRT KYPAQTVTPK DATA SEQUENCE NATVDSQQMN TDHKAVLDKD NAYPVECWVP DPSKNENTRY FGTYTGGENV DATA SEQUENCE PPVLHITNTA TTVLLDEQGV GPLCKADSLY VSAVDICGLF TNTSGTQQWK DATA SEQUENCE GLPRYFKITL RKRSVKN 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 31 G HA2 0.000 nan 3.960 nan 0.000 0.244 31 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 31 G C 0.000 174.894 174.900 -0.009 0.000 0.946 31 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 32 I N 1.087 121.651 120.570 -0.009 0.000 2.365 32 I HA 0.312 4.483 4.170 0.003 0.000 0.291 32 I C 0.303 176.413 176.117 -0.011 0.000 1.004 32 I CA -0.363 60.931 61.300 -0.010 0.000 1.311 32 I CB 1.770 39.765 38.000 -0.009 0.000 1.401 32 I HN 0.397 nan 8.210 nan 0.000 0.491 33 E N 6.392 126.585 120.200 -0.013 0.000 2.152 33 E HA 0.283 4.635 4.350 0.003 0.000 0.285 33 E C -0.835 175.755 176.600 -0.017 0.000 1.043 33 E CA -0.533 55.858 56.400 -0.014 0.000 0.839 33 E CB 1.289 30.981 29.700 -0.013 0.000 1.069 33 E HN 0.498 nan 8.360 nan 0.000 0.399 34 V N 2.783 122.687 119.914 -0.017 0.000 2.617 34 V HA 0.412 4.534 4.120 0.003 0.000 0.298 34 V C 0.356 176.437 176.094 -0.023 0.000 1.048 34 V CA -0.493 61.794 62.300 -0.021 0.000 0.964 34 V CB 1.278 33.090 31.823 -0.019 0.000 1.004 34 V HN 0.709 nan 8.190 nan 0.000 0.466 35 L N 3.273 124.478 121.223 -0.029 0.000 2.613 35 L HA 0.765 5.106 4.340 0.003 0.000 0.200 35 L C 1.199 178.051 176.870 -0.030 0.000 1.467 35 L CA 0.203 55.026 54.840 -0.029 0.000 2.933 35 L CB -0.059 41.981 42.059 -0.033 0.000 2.750 35 L HN 0.866 nan 8.230 nan 0.000 0.990 36 G N -0.519 108.259 108.800 -0.037 0.000 2.511 36 G HA2 0.564 4.525 3.960 0.003 0.000 0.318 36 G HA3 0.564 4.525 3.960 0.003 0.000 0.318 36 G C -1.482 173.386 174.900 -0.053 0.000 1.210 36 G CA -0.315 44.763 45.100 -0.037 0.000 0.969 36 G HN 0.006 nan 8.290 nan 0.000 0.484 37 V N 1.796 121.679 119.914 -0.051 0.000 2.427 37 V HA 0.309 4.430 4.120 0.003 0.000 0.286 37 V C 0.186 176.236 176.094 -0.074 0.000 1.034 37 V CA -1.068 61.188 62.300 -0.074 0.000 0.893 37 V CB 1.467 33.249 31.823 -0.067 0.000 0.982 37 V HN 0.560 nan 8.190 nan 0.000 0.452 38 K N 2.646 122.981 120.400 -0.108 0.000 2.414 38 K HA 0.356 4.677 4.320 0.003 0.000 0.272 38 K C 0.017 176.583 176.600 -0.056 0.000 0.993 38 K CA 0.109 56.343 56.287 -0.089 0.000 0.964 38 K CB 0.815 33.240 32.500 -0.125 0.000 0.925 38 K HN 0.770 nan 8.250 nan 0.000 0.487 39 T N -0.041 114.516 114.554 0.004 0.000 2.916 39 T HA 0.544 4.896 4.350 0.003 0.000 0.292 39 T C 0.029 174.795 174.700 0.109 0.000 1.064 39 T CA -0.081 62.064 62.100 0.074 0.000 1.011 39 T CB 1.772 70.676 68.868 0.060 0.000 1.152 39 T HN 0.823 nan 8.240 nan 0.000 0.510 44 F N 1.840 121.909 119.950 0.198 0.000 2.461 44 F HA 0.822 5.349 4.527 0.001 0.000 0.332 44 F C 0.675 176.596 175.800 0.202 0.000 1.073 44 F CA 0.095 58.223 58.000 0.213 0.000 1.017 44 F CB 1.879 40.943 39.000 0.106 0.000 1.301 44 F HN 0.052 nan 8.300 nan 0.000 0.492 45 T N 0.137 114.856 114.554 0.275 0.000 2.907 45 T HA 0.288 4.639 4.350 0.003 0.000 0.344 45 T C -1.937 172.736 174.700 -0.044 0.000 1.675 45 T CA -0.745 61.362 62.100 0.012 0.000 1.076 45 T CB 1.016 69.702 68.868 -0.303 0.000 1.483 45 T HN 0.604 nan 8.240 nan 0.000 0.487 46 E N 1.226 121.386 120.200 -0.067 0.000 2.266 46 E HA 0.670 5.022 4.350 0.003 0.000 0.268 46 E C -0.890 175.644 176.600 -0.111 0.000 0.879 46 E CA -1.055 55.304 56.400 -0.068 0.000 0.762 46 E CB 2.503 32.192 29.700 -0.019 0.000 1.199 46 E HN 0.571 nan 8.360 nan 0.000 0.422 47 V N -0.766 119.073 119.914 -0.126 0.000 2.876 47 V HA 0.686 4.808 4.120 0.003 0.000 0.312 47 V C -0.684 175.333 176.094 -0.130 0.000 1.085 47 V CA -0.846 61.375 62.300 -0.131 0.000 0.945 47 V CB 1.805 33.522 31.823 -0.177 0.000 1.017 47 V HN 0.853 nan 8.190 nan 0.000 0.428 48 E N 2.045 122.176 120.200 -0.115 0.000 2.410 48 E HA 0.824 5.176 4.350 0.003 0.000 0.269 48 E C -1.407 175.097 176.600 -0.159 0.000 0.937 48 E CA -0.908 55.378 56.400 -0.189 0.000 0.793 48 E CB 2.337 32.005 29.700 -0.053 0.000 1.314 48 E HN 1.007 nan 8.360 nan 0.000 0.447 49 C N 1.507 120.641 119.300 -0.277 0.000 3.146 49 C HA 0.526 4.988 4.460 0.003 0.000 0.405 49 C C -1.982 172.944 174.990 -0.107 0.000 1.012 49 C CA -0.681 58.276 59.018 -0.101 0.000 1.217 49 C CB 0.065 27.747 27.740 -0.096 0.000 1.599 49 C HN 0.725 nan 8.230 nan 0.000 0.567 50 F N 5.541 125.602 119.950 0.185 0.000 2.385 50 F HA 0.587 5.116 4.527 0.003 0.000 0.360 50 F C 0.345 176.245 175.800 0.166 0.000 1.122 50 F CA -0.460 57.667 58.000 0.213 0.000 1.090 50 F CB 1.205 40.311 39.000 0.177 0.000 1.150 50 F HN 0.386 nan 8.300 nan 0.000 0.472 51 L N 4.825 126.261 121.223 0.355 0.000 2.265 51 L HA 0.366 4.707 4.340 0.003 0.000 0.289 51 L C -0.236 176.774 176.870 0.234 0.000 1.033 51 L CA -0.716 54.286 54.840 0.271 0.000 0.814 51 L CB 0.682 42.926 42.059 0.309 0.000 1.203 51 L HN 0.558 nan 8.230 nan 0.000 0.423 52 N N 5.363 124.170 118.700 0.178 0.000 2.453 52 N HA 0.206 4.947 4.740 0.003 0.000 0.253 52 N C -2.275 173.314 175.510 0.131 0.000 1.252 52 N CA -0.897 52.235 53.050 0.137 0.000 0.917 52 N CB 0.529 39.077 38.487 0.100 0.000 1.117 52 N HN 0.344 nan 8.380 nan 0.000 0.442 53 P HA 0.153 nan 4.420 nan 0.000 0.276 53 P C -0.899 176.453 177.300 0.087 0.000 1.244 53 P CA -0.245 62.914 63.100 0.099 0.000 0.801 53 P CB 0.844 32.594 31.700 0.084 0.000 1.006 54 Q N 1.766 121.614 119.800 0.080 0.000 2.965 54 Q HA 0.268 4.610 4.340 0.003 0.000 0.288 54 Q C 0.460 176.498 176.000 0.064 0.000 0.974 54 Q CA -0.470 55.379 55.803 0.077 0.000 0.849 54 Q CB 1.209 30.002 28.738 0.092 0.000 1.280 54 Q HN 0.394 nan 8.270 nan 0.000 0.441 55 M N -1.274 118.369 119.600 0.072 0.000 2.447 55 M HA 0.165 4.647 4.480 0.003 0.000 0.264 55 M C 1.157 177.525 176.300 0.113 0.000 1.095 55 M CA 1.171 56.524 55.300 0.089 0.000 1.125 55 M CB 0.078 32.754 32.600 0.126 0.000 1.389 55 M HN 0.604 nan 8.290 nan 0.000 0.459 56 G N -0.642 108.215 108.800 0.095 0.000 3.675 56 G HA2 -0.167 3.795 3.960 0.003 0.000 0.206 56 G HA3 -0.167 3.795 3.960 0.003 0.000 0.206 56 G C -0.148 174.796 174.900 0.073 0.000 1.086 56 G CA -0.270 44.886 45.100 0.093 0.000 0.894 56 G HN 0.269 nan 8.290 nan 0.000 0.412 57 N N 1.046 119.787 118.700 0.069 0.000 2.608 57 N HA -0.116 4.625 4.740 0.003 0.000 0.273 57 N C -1.287 174.249 175.510 0.044 0.000 1.133 57 N CA 1.167 54.246 53.050 0.049 0.000 0.726 57 N CB -0.472 38.037 38.487 0.038 0.000 0.890 57 N HN 0.462 nan 8.380 nan 0.000 0.548 58 P HA -0.157 nan 4.420 nan 0.000 0.216 58 P C 0.227 177.550 177.300 0.039 0.000 1.150 58 P CA 1.742 64.871 63.100 0.048 0.000 0.837 58 P CB 0.270 32.002 31.700 0.055 0.000 0.786 59 D N -2.958 117.463 120.400 0.035 0.000 2.752 59 D HA 0.052 4.693 4.640 0.003 0.000 0.313 59 D C 0.929 177.208 176.300 -0.035 0.000 1.225 59 D CA -0.827 53.181 54.000 0.014 0.000 0.976 59 D CB 0.076 40.907 40.800 0.052 0.000 1.443 59 D HN -0.115 nan 8.370 nan 0.000 0.515 60 E N -0.965 119.155 120.200 -0.134 0.000 2.267 60 E HA -0.263 4.089 4.350 0.003 0.000 0.197 60 E C 0.486 176.924 176.600 -0.270 0.000 0.998 60 E CA 1.086 57.343 56.400 -0.238 0.000 0.830 60 E CB -0.135 29.352 29.700 -0.355 0.000 0.751 60 E HN 0.477 nan 8.360 nan 0.000 0.491 61 H N -0.219 118.850 119.070 -0.000 0.000 2.563 61 H HA 0.170 4.728 4.556 0.002 0.000 0.264 61 H C 0.476 175.793 175.328 -0.018 0.000 0.957 61 H CA 0.450 56.493 56.048 -0.008 0.000 1.173 61 H CB 0.521 30.279 29.762 -0.006 0.000 1.420 61 H HN 0.314 nan 8.280 nan 0.000 0.551 62 Q N 1.245 121.088 119.800 0.071 0.000 2.324 62 Q HA 0.189 4.531 4.340 0.003 0.000 0.373 62 Q C -0.349 175.660 176.000 0.015 0.000 0.909 62 Q CA -0.214 55.608 55.803 0.032 0.000 1.135 62 Q CB 1.083 29.844 28.738 0.039 0.000 1.313 62 Q HN 0.175 nan 8.270 nan 0.000 0.417 63 K N -0.014 120.391 120.400 0.008 0.000 2.401 63 K HA 0.277 4.598 4.320 0.003 0.000 0.278 63 K C 0.972 177.578 176.600 0.010 0.000 1.018 63 K CA 0.737 57.031 56.287 0.012 0.000 0.981 63 K CB 0.707 33.211 32.500 0.007 0.000 0.933 63 K HN 0.503 nan 8.250 nan 0.000 0.477 64 G N 1.792 110.610 108.800 0.029 0.000 2.194 64 G HA2 -0.232 3.729 3.960 0.003 0.000 0.236 64 G HA3 -0.232 3.729 3.960 0.003 0.000 0.236 64 G C -0.096 174.835 174.900 0.051 0.000 0.987 64 G CA -0.386 44.735 45.100 0.035 0.000 0.635 64 G HN 0.433 nan 8.290 nan 0.000 0.520 65 L N 1.320 122.573 121.223 0.049 0.000 2.319 65 L HA 0.741 5.083 4.340 0.003 0.000 0.267 65 L C 1.117 178.058 176.870 0.118 0.000 1.011 65 L CA -0.490 54.399 54.840 0.082 0.000 0.818 65 L CB 1.982 44.059 42.059 0.031 0.000 1.316 65 L HN 0.349 nan 8.230 nan 0.000 0.432 66 S N 0.623 116.431 115.700 0.179 0.000 2.661 66 S HA 0.327 4.799 4.470 0.003 0.000 0.265 66 S C -0.235 174.440 174.600 0.126 0.000 1.225 66 S CA -0.604 57.709 58.200 0.188 0.000 0.986 66 S CB 1.194 64.590 63.200 0.328 0.000 1.008 66 S HN 0.612 nan 8.310 nan 0.000 0.565 67 K N 0.192 120.659 120.400 0.112 0.000 2.168 67 K HA 0.264 4.585 4.320 0.003 0.000 0.258 67 K C -0.217 176.418 176.600 0.059 0.000 1.010 67 K CA -0.415 55.918 56.287 0.077 0.000 0.929 67 K CB 0.372 32.912 32.500 0.067 0.000 0.998 67 K HN 0.658 nan 8.250 nan 0.000 0.479 68 S N 2.005 117.727 115.700 0.036 0.000 2.573 68 S HA -0.026 4.446 4.470 0.003 0.000 0.297 68 S C 0.031 174.625 174.600 -0.010 0.000 1.280 68 S CA -0.113 58.091 58.200 0.007 0.000 1.061 68 S CB -0.045 63.158 63.200 0.005 0.000 0.812 68 S HN 0.352 nan 8.310 nan 0.000 0.500 69 L N 2.760 123.950 121.223 -0.055 0.000 2.312 69 L HA 0.535 4.877 4.340 0.003 0.000 0.281 69 L C 0.635 177.470 176.870 -0.058 0.000 1.070 69 L CA -0.674 54.126 54.840 -0.066 0.000 0.805 69 L CB 0.846 42.801 42.059 -0.173 0.000 1.174 69 L HN 0.688 nan 8.230 nan 0.000 0.434 70 A N 2.756 125.554 122.820 -0.037 0.000 2.264 70 A HA 0.880 5.202 4.320 0.003 0.000 0.304 70 A C -0.229 177.322 177.584 -0.055 0.000 1.100 70 A CA -0.135 51.875 52.037 -0.044 0.000 0.839 70 A CB 1.225 20.202 19.000 -0.038 0.000 1.121 70 A HN 0.820 nan 8.150 nan 0.000 0.496 71 A N -0.227 122.555 122.820 -0.063 0.000 2.566 71 A HA 0.713 5.035 4.320 0.003 0.000 0.292 71 A C -0.291 177.243 177.584 -0.084 0.000 1.112 71 A CA -0.148 51.846 52.037 -0.071 0.000 0.707 71 A CB 0.410 19.371 19.000 -0.066 0.000 1.302 71 A HN 1.196 nan 8.150 nan 0.000 0.409 72 E N -0.149 119.989 120.200 -0.103 0.000 2.320 72 E HA -0.156 4.196 4.350 0.003 0.000 0.234 72 E C -0.527 175.987 176.600 -0.143 0.000 1.183 72 E CA 0.848 57.176 56.400 -0.121 0.000 0.713 72 E CB -1.356 28.293 29.700 -0.084 0.000 1.226 72 E HN 0.512 nan 8.360 nan 0.000 0.382 73 K N 1.015 121.305 120.400 -0.183 0.000 2.110 73 K HA 0.290 4.612 4.320 0.003 0.000 0.263 73 K C 0.283 176.729 176.600 -0.257 0.000 0.975 73 K CA -0.591 55.589 56.287 -0.178 0.000 0.895 73 K CB 1.341 33.751 32.500 -0.151 0.000 1.060 73 K HN 0.122 nan 8.250 nan 0.000 0.448 74 Q N 1.460 121.153 119.800 -0.178 0.000 2.311 74 Q HA 0.008 4.350 4.340 0.003 0.000 0.272 74 Q C 0.310 176.222 176.000 -0.148 0.000 1.012 74 Q CA 0.196 55.907 55.803 -0.153 0.000 0.891 74 Q CB 0.395 29.096 28.738 -0.061 0.000 1.201 74 Q HN 0.510 nan 8.270 nan 0.000 0.391 75 F N 0.809 120.720 119.950 -0.066 0.000 2.154 75 F HA -0.261 4.268 4.527 0.002 0.000 0.301 75 F C 2.237 177.961 175.800 -0.126 0.000 1.087 75 F CA 1.654 59.599 58.000 -0.091 0.000 1.274 75 F CB 0.023 38.978 39.000 -0.075 0.000 1.009 75 F HN 0.636 nan 8.300 nan 0.000 0.485 76 T N -4.401 110.200 114.554 0.077 0.000 3.122 76 T HA 0.083 4.434 4.350 0.003 0.000 0.250 76 T C 0.236 174.912 174.700 -0.039 0.000 1.067 76 T CA 0.194 62.290 62.100 -0.007 0.000 0.966 76 T CB 0.110 68.979 68.868 0.001 0.000 1.002 76 T HN 0.009 nan 8.240 nan 0.000 0.542 77 D N 1.154 121.524 120.400 -0.050 0.000 3.256 77 D HA 0.200 4.842 4.640 0.003 0.000 0.332 77 D C -1.626 174.621 176.300 -0.088 0.000 1.327 77 D CA -0.338 53.624 54.000 -0.064 0.000 0.735 77 D CB 0.247 41.017 40.800 -0.048 0.000 1.280 77 D HN 0.145 nan 8.370 nan 0.000 0.572 78 D N -0.187 120.145 120.400 -0.113 0.000 2.441 78 D HA 0.355 4.996 4.640 0.003 0.000 0.231 78 D C -0.931 175.271 176.300 -0.164 0.000 1.073 78 D CA -0.362 53.554 54.000 -0.140 0.000 0.850 78 D CB 0.845 41.546 40.800 -0.164 0.000 1.062 78 D HN -0.190 nan 8.370 nan 0.000 0.524 79 S N 5.337 120.961 115.700 -0.126 0.000 2.406 79 S HA 0.370 4.841 4.470 0.003 0.000 0.224 79 S C -2.396 172.153 174.600 -0.085 0.000 1.426 79 S CA -0.997 57.133 58.200 -0.117 0.000 1.179 79 S CB 1.223 64.376 63.200 -0.077 0.000 1.042 79 S HN 0.427 nan 8.310 nan 0.000 0.479 80 P HA 0.305 nan 4.420 nan 0.000 0.279 80 P C -0.603 176.704 177.300 0.013 0.000 1.239 80 P CA -0.419 62.663 63.100 -0.031 0.000 0.789 80 P CB 0.667 32.356 31.700 -0.018 0.000 0.933 81 D N 1.612 122.030 120.400 0.029 0.000 2.361 81 D HA -0.014 4.628 4.640 0.003 0.000 0.239 81 D C 1.220 177.563 176.300 0.071 0.000 1.200 81 D CA -0.085 53.940 54.000 0.043 0.000 0.915 81 D CB 1.157 41.980 40.800 0.039 0.000 1.170 81 D HN 0.416 nan 8.370 nan 0.000 0.444 82 K N 0.436 120.878 120.400 0.070 0.000 2.155 82 K HA -0.144 4.178 4.320 0.003 0.000 0.203 82 K C 1.049 177.700 176.600 0.086 0.000 1.052 82 K CA 1.043 57.379 56.287 0.081 0.000 0.948 82 K CB 0.158 32.696 32.500 0.064 0.000 0.728 82 K HN 0.202 nan 8.250 nan 0.000 0.448 83 E N 0.516 120.762 120.200 0.077 0.000 2.478 83 E HA -0.091 4.261 4.350 0.003 0.000 0.198 83 E C 1.285 177.951 176.600 0.110 0.000 1.046 83 E CA 0.684 57.133 56.400 0.083 0.000 0.870 83 E CB 0.209 29.949 29.700 0.066 0.000 0.818 83 E HN 0.339 nan 8.360 nan 0.000 0.527 84 Q N -0.413 119.456 119.800 0.116 0.000 2.392 84 Q HA 0.173 4.514 4.340 0.003 0.000 0.203 84 Q C -0.203 175.925 176.000 0.214 0.000 0.917 84 Q CA 0.207 56.102 55.803 0.154 0.000 0.939 84 Q CB 0.516 29.322 28.738 0.114 0.000 1.063 84 Q HN 0.228 nan 8.270 nan 0.000 0.516 85 L N 2.185 123.507 121.223 0.165 0.000 2.318 85 L HA 0.426 4.767 4.340 0.003 0.000 0.277 85 L C -2.430 174.492 176.870 0.087 0.000 1.008 85 L CA -2.233 52.691 54.840 0.141 0.000 0.846 85 L CB 1.153 43.298 42.059 0.144 0.000 1.220 85 L HN -0.215 nan 8.230 nan 0.000 0.423 86 P HA 0.075 nan 4.420 nan 0.000 0.268 86 P C -0.732 176.554 177.300 -0.023 0.000 1.205 86 P CA -0.192 62.885 63.100 -0.039 0.000 0.771 86 P CB 0.676 32.248 31.700 -0.213 0.000 0.858 87 C N 2.335 121.651 119.300 0.026 0.000 2.719 87 C HA 0.417 4.879 4.460 0.003 0.000 0.327 87 C C -0.102 174.945 174.990 0.095 0.000 1.238 87 C CA -0.533 58.546 59.018 0.102 0.000 1.727 87 C CB 0.512 28.346 27.740 0.157 0.000 2.256 87 C HN 0.501 nan 8.230 nan 0.000 0.489 88 Y N 1.270 121.640 120.300 0.117 0.000 2.597 88 Y HA 0.171 4.722 4.550 0.002 0.000 0.336 88 Y C 1.155 177.132 175.900 0.127 0.000 1.216 88 Y CA 1.050 59.220 58.100 0.117 0.000 1.463 88 Y CB 0.461 38.959 38.460 0.064 0.000 1.303 88 Y HN 0.613 nan 8.280 nan 0.000 0.576 89 S N 2.100 117.974 115.700 0.291 0.000 2.541 89 S HA 0.657 5.129 4.470 0.003 0.000 0.283 89 S C -0.929 173.806 174.600 0.225 0.000 1.196 89 S CA -0.762 57.575 58.200 0.229 0.000 1.062 89 S CB 1.652 64.977 63.200 0.208 0.000 1.009 89 S HN 0.470 nan 8.310 nan 0.000 0.502 90 V N 1.359 121.367 119.914 0.157 0.000 2.969 90 V HA 0.837 4.959 4.120 0.003 0.000 0.304 90 V C -1.648 174.486 176.094 0.066 0.000 1.192 90 V CA -0.417 61.953 62.300 0.115 0.000 0.962 90 V CB 1.876 33.767 31.823 0.114 0.000 1.045 90 V HN 1.083 nan 8.190 nan 0.000 0.428 91 A N 5.925 128.747 122.820 0.002 0.000 2.427 91 A HA 0.834 5.155 4.320 0.003 0.000 0.298 91 A C -0.816 176.648 177.584 -0.200 0.000 1.036 91 A CA -0.762 51.234 52.037 -0.068 0.000 0.701 91 A CB 1.680 20.634 19.000 -0.076 0.000 1.250 91 A HN 0.932 nan 8.150 nan 0.000 0.412 92 R N 2.858 123.180 120.500 -0.296 0.000 2.254 92 R HA 0.591 4.932 4.340 0.003 0.000 0.318 92 R C -1.256 174.814 176.300 -0.384 0.000 1.031 92 R CA -0.360 55.362 56.100 -0.630 0.000 0.905 92 R CB 0.393 30.258 30.300 -0.725 0.000 1.050 92 R HN 0.686 nan 8.270 nan 0.000 0.456 93 I N 7.305 127.647 120.570 -0.380 0.000 2.330 93 I HA 0.309 4.481 4.170 0.003 0.000 0.289 93 I C -2.099 173.892 176.117 -0.209 0.000 1.001 93 I CA -2.624 58.530 61.300 -0.244 0.000 1.193 93 I CB 1.894 39.761 38.000 -0.222 0.000 1.345 93 I HN 0.411 nan 8.210 nan 0.000 0.461 94 P HA 0.330 nan 4.420 nan 0.000 0.276 94 P C -0.857 176.381 177.300 -0.103 0.000 1.235 94 P CA -0.117 62.921 63.100 -0.104 0.000 0.772 94 P CB 0.730 32.388 31.700 -0.071 0.000 0.871 95 L N 4.709 125.888 121.223 -0.073 0.000 2.313 95 L HA 0.577 4.918 4.340 0.003 0.000 0.268 95 L C -2.105 174.797 176.870 0.053 0.000 1.010 95 L CA -2.676 52.103 54.840 -0.102 0.000 0.814 95 L CB 0.959 42.890 42.059 -0.214 0.000 1.304 95 L HN 0.167 nan 8.230 nan 0.000 0.441 96 P HA -0.000 nan 4.420 nan 0.000 0.265 96 P C -0.825 176.660 177.300 0.308 0.000 1.193 96 P CA -0.128 63.104 63.100 0.220 0.000 0.765 96 P CB 0.237 32.110 31.700 0.289 0.000 0.823 97 N N 2.802 121.600 118.700 0.163 0.000 2.497 97 N HA 0.033 4.774 4.740 0.003 0.000 0.268 97 N C 0.877 176.428 175.510 0.068 0.000 1.171 97 N CA 0.062 53.177 53.050 0.108 0.000 0.948 97 N CB 0.347 38.870 38.487 0.059 0.000 1.069 97 N HN 0.329 nan 8.380 nan 0.000 0.460 98 I N -0.861 119.704 120.570 -0.009 0.000 4.032 98 I HA 0.281 4.452 4.170 0.003 0.000 0.313 98 I C -0.102 175.966 176.117 -0.082 0.000 1.272 98 I CA -0.234 61.007 61.300 -0.098 0.000 1.307 98 I CB -0.006 37.815 38.000 -0.299 0.000 1.155 98 I HN 0.162 nan 8.210 nan 0.000 0.431 99 N N 2.227 120.891 118.700 -0.058 0.000 2.456 99 N HA 0.254 4.996 4.740 0.003 0.000 0.296 99 N C 0.165 175.659 175.510 -0.027 0.000 1.102 99 N CA -0.194 52.826 53.050 -0.049 0.000 0.924 99 N CB 2.275 40.733 38.487 -0.048 0.000 1.186 99 N HN 0.223 nan 8.380 nan 0.000 0.492 100 E N -0.305 119.880 120.200 -0.026 0.000 2.340 100 E HA 0.008 4.359 4.350 0.003 0.000 0.198 100 E C -0.643 175.948 176.600 -0.014 0.000 0.961 100 E CA 0.466 56.857 56.400 -0.016 0.000 0.905 100 E CB 0.546 30.237 29.700 -0.015 0.000 0.884 100 E HN 0.427 nan 8.360 nan 0.000 0.491 101 D N 0.093 120.482 120.400 -0.018 0.000 2.602 101 D HA 0.142 4.784 4.640 0.003 0.000 0.245 101 D C -0.145 176.145 176.300 -0.018 0.000 1.325 101 D CA -0.300 53.691 54.000 -0.015 0.000 0.952 101 D CB 1.296 42.087 40.800 -0.014 0.000 1.317 101 D HN -0.062 nan 8.370 nan 0.000 0.577 102 L N 3.012 124.226 121.223 -0.015 0.000 2.645 102 L HA 0.096 4.437 4.340 0.003 0.000 0.234 102 L C 1.694 178.556 176.870 -0.014 0.000 1.165 102 L CA 0.485 55.316 54.840 -0.016 0.000 0.944 102 L CB -0.236 41.816 42.059 -0.011 0.000 1.149 102 L HN 0.458 nan 8.230 nan 0.000 0.446 103 T N -5.240 109.306 114.554 -0.014 0.000 3.060 103 T HA 0.078 4.429 4.350 0.003 0.000 0.249 103 T C 0.875 175.566 174.700 -0.015 0.000 1.079 103 T CA -0.341 61.752 62.100 -0.012 0.000 1.013 103 T CB -0.405 68.457 68.868 -0.010 0.000 0.975 103 T HN 0.142 nan 8.240 nan 0.000 0.518 104 C N 2.457 121.747 119.300 -0.018 0.000 2.679 104 C HA 0.528 4.989 4.460 0.003 0.000 0.417 104 C C 2.390 177.367 174.990 -0.021 0.000 1.302 104 C CA 0.008 59.014 59.018 -0.020 0.000 1.973 104 C CB 0.050 27.776 27.740 -0.024 0.000 2.715 104 C HN 0.692 nan 8.230 nan 0.000 0.628 105 G N 1.872 110.659 108.800 -0.020 0.000 2.484 105 G HA2 -0.045 3.916 3.960 0.003 0.000 0.218 105 G HA3 -0.045 3.916 3.960 0.003 0.000 0.218 105 G C 0.357 175.242 174.900 -0.024 0.000 1.130 105 G CA 0.310 45.398 45.100 -0.020 0.000 0.784 105 G HN 0.863 nan 8.290 nan 0.000 0.543 106 N N -0.380 118.302 118.700 -0.029 0.000 2.399 106 N HA 0.607 5.348 4.740 0.003 0.000 0.280 106 N C -1.558 173.926 175.510 -0.044 0.000 1.008 106 N CA -0.461 52.567 53.050 -0.036 0.000 0.894 106 N CB 2.292 40.757 38.487 -0.036 0.000 1.273 106 N HN -0.027 nan 8.380 nan 0.000 0.486 107 I N 2.160 122.699 120.570 -0.052 0.000 2.828 107 I HA 0.419 4.591 4.170 0.003 0.000 0.302 107 I C -1.007 175.057 176.117 -0.088 0.000 1.101 107 I CA -0.849 60.413 61.300 -0.064 0.000 1.031 107 I CB 2.490 40.459 38.000 -0.051 0.000 1.231 107 I HN 0.252 nan 8.210 nan 0.000 0.427 108 L N 5.393 126.543 121.223 -0.121 0.000 2.317 108 L HA 0.585 4.926 4.340 0.003 0.000 0.281 108 L C -0.643 176.106 176.870 -0.201 0.000 1.024 108 L CA -0.438 54.295 54.840 -0.179 0.000 0.810 108 L CB 1.628 43.540 42.059 -0.245 0.000 1.240 108 L HN 0.458 nan 8.230 nan 0.000 0.427 109 M N 0.917 120.397 119.600 -0.201 0.000 2.591 109 M HA 0.356 4.838 4.480 0.003 0.000 0.306 109 M C -1.384 174.801 176.300 -0.191 0.000 1.190 109 M CA -0.442 54.763 55.300 -0.158 0.000 0.889 109 M CB 2.440 35.013 32.600 -0.046 0.000 1.728 109 M HN 0.376 nan 8.290 nan 0.000 0.458 110 W N 1.492 122.771 121.300 -0.034 0.000 2.266 110 W HA 0.244 4.905 4.660 0.001 0.000 0.317 110 W C 0.302 176.798 176.519 -0.038 0.000 1.310 110 W CA 0.109 57.428 57.345 -0.042 0.000 1.207 110 W CB 0.384 29.823 29.460 -0.034 0.000 1.199 110 W HN 0.476 nan 8.180 nan 0.000 0.544 111 E N 2.830 123.172 120.200 0.236 0.000 2.155 111 E HA 0.512 4.863 4.350 0.003 0.000 0.264 111 E C -0.746 175.922 176.600 0.113 0.000 0.886 111 E CA -0.774 55.697 56.400 0.119 0.000 0.752 111 E CB 0.991 30.717 29.700 0.043 0.000 1.133 111 E HN 0.495 nan 8.360 nan 0.000 0.414 112 A N 3.944 126.819 122.820 0.092 0.000 2.451 112 A HA 0.232 4.553 4.320 0.003 0.000 0.266 112 A C 0.540 178.169 177.584 0.074 0.000 1.119 112 A CA -0.263 51.818 52.037 0.074 0.000 0.786 112 A CB 0.767 19.806 19.000 0.066 0.000 1.061 112 A HN 0.567 nan 8.150 nan 0.000 0.503 113 V N 2.173 122.134 119.914 0.079 0.000 2.908 113 V HA 0.136 4.257 4.120 0.003 0.000 0.240 113 V C 1.169 177.316 176.094 0.089 0.000 1.117 113 V CA 1.806 64.156 62.300 0.084 0.000 1.133 113 V CB 0.085 31.970 31.823 0.104 0.000 0.857 113 V HN 1.058 nan 8.190 nan 0.000 0.478 114 T N -2.162 112.444 114.554 0.086 0.000 2.883 114 T HA 0.716 5.068 4.350 0.003 0.000 0.301 114 T C -1.452 173.282 174.700 0.058 0.000 1.158 114 T CA -0.574 61.569 62.100 0.072 0.000 1.007 114 T CB 2.288 71.192 68.868 0.060 0.000 1.186 114 T HN 0.036 nan 8.240 nan 0.000 0.499 115 V N 1.078 121.018 119.914 0.044 0.000 2.760 115 V HA 0.667 4.789 4.120 0.003 0.000 0.309 115 V C -1.467 174.584 176.094 -0.072 0.000 1.077 115 V CA -0.829 61.476 62.300 0.008 0.000 0.910 115 V CB 2.016 33.889 31.823 0.084 0.000 1.008 115 V HN 1.018 nan 8.190 nan 0.000 0.424 116 K N 3.418 123.751 120.400 -0.111 0.000 2.206 116 K HA 0.675 4.997 4.320 0.003 0.000 0.264 116 K C -0.757 175.671 176.600 -0.287 0.000 0.967 116 K CA -0.391 55.803 56.287 -0.155 0.000 0.844 116 K CB 1.944 34.406 32.500 -0.062 0.000 1.099 116 K HN 0.725 nan 8.250 nan 0.000 0.441 117 T N 1.625 115.937 114.554 -0.403 0.000 2.909 117 T HA 0.379 4.730 4.350 0.003 0.000 0.299 117 T C -1.861 172.594 174.700 -0.408 0.000 1.073 117 T CA -0.627 61.099 62.100 -0.623 0.000 0.999 117 T CB 1.541 69.695 68.868 -1.191 0.000 1.098 117 T HN 0.674 nan 8.240 nan 0.000 0.477 118 E N 2.208 122.212 120.200 -0.326 0.000 2.343 118 E HA 0.585 4.937 4.350 0.003 0.000 0.278 118 E C -1.646 174.887 176.600 -0.113 0.000 0.910 118 E CA -0.696 55.611 56.400 -0.154 0.000 0.757 118 E CB 1.873 31.546 29.700 -0.046 0.000 1.218 118 E HN 0.462 nan 8.360 nan 0.000 0.435 119 V N 4.583 124.457 119.914 -0.067 0.000 2.461 119 V HA 0.331 4.453 4.120 0.003 0.000 0.275 119 V C -0.253 175.858 176.094 0.029 0.000 1.047 119 V CA -0.557 61.740 62.300 -0.004 0.000 0.955 119 V CB 0.754 32.581 31.823 0.007 0.000 0.988 119 V HN 0.558 nan 8.190 nan 0.000 0.471 120 I N 4.187 124.801 120.570 0.074 0.000 2.321 120 I HA 0.671 4.843 4.170 0.003 0.000 0.291 120 I C 0.950 177.099 176.117 0.053 0.000 0.998 120 I CA -0.488 60.861 61.300 0.083 0.000 1.227 120 I CB 0.555 38.652 38.000 0.163 0.000 1.368 120 I HN 0.866 nan 8.210 nan 0.000 0.466 121 G N 3.983 112.799 108.800 0.027 0.000 2.167 121 G HA2 -0.151 3.811 3.960 0.003 0.000 0.194 121 G HA3 -0.151 3.811 3.960 0.003 0.000 0.194 121 G C 0.659 175.568 174.900 0.016 0.000 1.027 121 G CA 0.089 45.198 45.100 0.015 0.000 0.717 121 G HN 0.791 nan 8.290 nan 0.000 0.501 122 V N -1.856 118.065 119.914 0.011 0.000 2.626 122 V HA -0.044 4.078 4.120 0.003 0.000 0.252 122 V C 2.700 178.798 176.094 0.005 0.000 1.067 122 V CA 2.914 65.218 62.300 0.008 0.000 1.081 122 V CB -1.077 30.739 31.823 -0.012 0.000 0.686 122 V HN 1.048 nan 8.190 nan 0.000 0.468 123 T N -1.790 112.766 114.554 0.002 0.000 3.072 123 T HA 0.195 4.547 4.350 0.003 0.000 0.266 123 T C 1.926 176.630 174.700 0.006 0.000 1.127 123 T CA 1.060 63.162 62.100 0.004 0.000 1.107 123 T CB -0.337 68.533 68.868 0.002 0.000 0.910 123 T HN 0.814 nan 8.240 nan 0.000 0.513 124 A N 1.877 124.699 122.820 0.003 0.000 2.024 124 A HA 0.106 4.427 4.320 0.003 0.000 0.220 124 A C 2.279 179.859 177.584 -0.006 0.000 1.164 124 A CA 1.270 53.305 52.037 -0.004 0.000 0.643 124 A CB -0.828 18.167 19.000 -0.009 0.000 0.806 124 A HN 0.587 nan 8.150 nan 0.000 0.451 125 M N -0.647 118.958 119.600 0.009 0.000 2.659 125 M HA 0.130 4.611 4.480 0.003 0.000 0.243 125 M C 0.965 177.277 176.300 0.019 0.000 1.111 125 M CA 0.471 55.785 55.300 0.023 0.000 1.070 125 M CB -0.160 32.466 32.600 0.043 0.000 1.525 125 M HN 0.321 nan 8.290 nan 0.000 0.517 126 L N -0.025 121.205 121.223 0.012 0.000 2.599 126 L HA 0.000 4.342 4.340 0.003 0.000 0.230 126 L C 0.983 177.860 176.870 0.012 0.000 1.141 126 L CA -0.120 54.731 54.840 0.019 0.000 0.877 126 L CB -0.548 41.526 42.059 0.025 0.000 1.009 126 L HN 0.243 nan 8.230 nan 0.000 0.447 127 N N 1.295 119.972 118.700 -0.039 0.000 2.399 127 N HA 0.074 4.815 4.740 0.003 0.000 0.259 127 N C 0.122 175.518 175.510 -0.189 0.000 1.160 127 N CA 0.303 53.238 53.050 -0.191 0.000 0.946 127 N CB 0.787 39.115 38.487 -0.265 0.000 1.156 127 N HN 0.205 nan 8.380 nan 0.000 0.489 128 L N 3.531 124.670 121.223 -0.139 0.000 2.910 128 L HA 0.199 4.541 4.340 0.003 0.000 0.252 128 L C 0.562 177.429 176.870 -0.005 0.000 1.195 128 L CA -0.104 54.715 54.840 -0.034 0.000 1.003 128 L CB -0.179 41.896 42.059 0.028 0.000 1.328 128 L HN 0.626 nan 8.230 nan 0.000 0.540 129 H N -4.472 114.626 119.070 0.046 0.000 2.855 129 H HA 0.267 4.825 4.556 0.003 0.000 0.259 129 H C 0.810 176.168 175.328 0.049 0.000 0.972 129 H CA -0.248 55.819 56.048 0.032 0.000 1.213 129 H CB 0.073 29.846 29.762 0.017 0.000 1.451 129 H HN -0.046 nan 8.280 nan 0.000 0.484 130 S N 1.355 116.991 115.700 -0.107 0.000 2.416 130 S HA 0.394 4.865 4.470 0.003 0.000 0.302 130 S C 1.051 175.720 174.600 0.116 0.000 1.120 130 S CA 0.251 58.464 58.200 0.022 0.000 1.067 130 S CB 0.117 63.281 63.200 -0.060 0.000 1.057 130 S HN 0.926 nan 8.310 nan 0.000 0.518 131 G N 3.428 112.305 108.800 0.127 0.000 2.203 131 G HA2 -0.290 3.672 3.960 0.003 0.000 0.263 131 G HA3 -0.290 3.672 3.960 0.003 0.000 0.263 131 G C 0.311 175.326 174.900 0.192 0.000 1.012 131 G CA 0.559 45.764 45.100 0.175 0.000 0.749 131 G HN 0.833 nan 8.290 nan 0.000 0.512 132 T N -2.973 111.640 114.554 0.099 0.000 2.847 132 T HA 0.619 4.971 4.350 0.003 0.000 0.279 132 T C 0.073 174.718 174.700 -0.091 0.000 0.984 132 T CA -0.150 61.925 62.100 -0.043 0.000 0.988 132 T CB 2.067 70.926 68.868 -0.015 0.000 1.040 132 T HN 0.383 nan 8.240 nan 0.000 0.528 133 Q N 1.121 120.827 119.800 -0.156 0.000 2.325 133 Q HA 0.247 4.589 4.340 0.003 0.000 0.262 133 Q C -0.126 175.816 176.000 -0.097 0.000 0.968 133 Q CA -0.983 54.749 55.803 -0.118 0.000 0.877 133 Q CB 0.945 29.599 28.738 -0.141 0.000 1.253 133 Q HN 0.735 nan 8.270 nan 0.000 0.448 134 K N 2.838 123.189 120.400 -0.081 0.000 2.355 134 K HA 0.034 4.355 4.320 0.003 0.000 0.270 134 K C 0.373 176.917 176.600 -0.093 0.000 1.003 134 K CA 0.636 56.862 56.287 -0.102 0.000 0.957 134 K CB 1.010 33.441 32.500 -0.116 0.000 0.939 134 K HN 0.745 nan 8.250 nan 0.000 0.482 135 T N -0.613 113.876 114.554 -0.108 0.000 2.942 135 T HA -0.064 4.288 4.350 0.003 0.000 0.265 135 T C 0.825 175.574 174.700 0.083 0.000 1.062 135 T CA 0.810 62.909 62.100 -0.002 0.000 1.139 135 T CB -0.566 68.350 68.868 0.081 0.000 0.883 135 T HN 0.887 nan 8.240 nan 0.000 0.468 136 H N -1.488 117.574 119.070 -0.015 0.000 2.948 136 H HA 0.459 5.016 4.556 0.002 0.000 0.315 136 H C -1.386 173.937 175.328 -0.009 0.000 1.360 136 H CA -0.993 55.047 56.048 -0.012 0.000 1.125 136 H CB 0.452 30.209 29.762 -0.009 0.000 1.844 136 H HN -0.105 nan 8.280 nan 0.000 0.529 137 E N 1.266 121.526 120.200 0.100 0.000 2.498 137 E HA -0.050 4.301 4.350 0.003 0.000 0.252 137 E C -0.026 176.588 176.600 0.023 0.000 1.025 137 E CA 0.616 57.039 56.400 0.039 0.000 0.938 137 E CB 0.002 29.739 29.700 0.062 0.000 0.947 137 E HN 0.608 nan 8.360 nan 0.000 0.478 138 N N 0.811 119.476 118.700 -0.058 0.000 2.962 138 N HA -0.147 4.594 4.740 0.003 0.000 0.206 138 N C 0.464 175.880 175.510 -0.157 0.000 0.907 138 N CA 1.294 54.310 53.050 -0.056 0.000 1.029 138 N CB -1.390 37.112 38.487 0.024 0.000 1.009 138 N HN 0.547 nan 8.380 nan 0.000 0.587 139 G N -0.473 108.062 108.800 -0.442 0.000 2.616 139 G HA2 0.630 4.592 3.960 0.003 0.000 0.268 139 G HA3 0.630 4.592 3.960 0.003 0.000 0.268 139 G C 0.358 175.094 174.900 -0.273 0.000 1.213 139 G CA 0.307 45.031 45.100 -0.626 0.000 0.926 139 G HN 0.433 nan 8.290 nan 0.000 0.523 140 A N -0.905 121.811 122.820 -0.173 0.000 2.246 140 A HA 0.749 5.070 4.320 0.003 0.000 0.291 140 A C 1.025 178.566 177.584 -0.071 0.000 1.103 140 A CA 0.209 52.204 52.037 -0.070 0.000 0.844 140 A CB 0.082 19.074 19.000 -0.013 0.000 1.136 140 A HN 1.420 nan 8.150 nan 0.000 0.500 141 G N -0.417 108.365 108.800 -0.029 0.000 2.614 141 G HA2 0.381 4.343 3.960 0.003 0.000 0.239 141 G HA3 0.381 4.343 3.960 0.003 0.000 0.239 141 G C 0.068 174.942 174.900 -0.043 0.000 1.240 141 G CA -0.386 44.690 45.100 -0.040 0.000 0.842 141 G HN 0.806 nan 8.290 nan 0.000 0.584 142 K N 1.901 122.257 120.400 -0.074 0.000 2.349 142 K HA 0.250 4.572 4.320 0.003 0.000 0.288 142 K C -2.051 174.516 176.600 -0.054 0.000 1.058 142 K CA -1.236 55.011 56.287 -0.067 0.000 0.953 142 K CB 0.625 33.067 32.500 -0.098 0.000 0.997 142 K HN 0.163 nan 8.250 nan 0.000 0.477 143 P HA 0.037 nan 4.420 nan 0.000 0.272 143 P C -0.315 177.000 177.300 0.026 0.000 1.230 143 P CA -0.177 62.934 63.100 0.019 0.000 0.788 143 P CB 0.475 32.189 31.700 0.024 0.000 0.949 144 I N 1.921 122.539 120.570 0.080 0.000 2.618 144 I HA 0.048 4.219 4.170 0.003 0.000 0.284 144 I C 1.056 177.218 176.117 0.075 0.000 1.146 144 I CA 0.923 62.285 61.300 0.104 0.000 1.425 144 I CB -0.193 37.908 38.000 0.168 0.000 1.383 144 I HN 0.472 nan 8.210 nan 0.000 0.562 145 Q N 4.995 124.834 119.800 0.065 0.000 2.804 145 Q HA 0.722 5.063 4.340 0.003 0.000 0.302 145 Q C -0.483 175.554 176.000 0.061 0.000 0.885 145 Q CA -0.717 55.121 55.803 0.058 0.000 0.759 145 Q CB 2.071 30.828 28.738 0.030 0.000 1.465 145 Q HN 0.815 nan 8.270 nan 0.000 0.432 146 G N 0.369 109.207 108.800 0.063 0.000 2.396 146 G HA2 -0.078 3.883 3.960 0.003 0.000 0.254 146 G HA3 -0.078 3.883 3.960 0.003 0.000 0.254 146 G C -0.900 174.069 174.900 0.117 0.000 1.248 146 G CA -0.462 44.681 45.100 0.071 0.000 1.033 146 G HN 0.801 nan 8.290 nan 0.000 0.502 147 S N 0.834 116.634 115.700 0.167 0.000 2.558 147 S HA 0.428 4.899 4.470 0.003 0.000 0.293 147 S C 0.532 175.269 174.600 0.228 0.000 1.292 147 S CA 1.009 59.312 58.200 0.171 0.000 1.063 147 S CB 0.272 63.669 63.200 0.329 0.000 0.831 147 S HN 1.262 nan 8.310 nan 0.000 0.499 148 N N 0.229 118.962 118.700 0.055 0.000 2.525 148 N HA 0.714 5.455 4.740 0.003 0.000 0.270 148 N C -1.609 173.976 175.510 0.126 0.000 1.321 148 N CA -0.941 52.165 53.050 0.093 0.000 0.797 148 N CB 0.899 39.483 38.487 0.163 0.000 1.529 148 N HN 0.430 nan 8.380 nan 0.000 0.491 149 F N 0.537 120.399 119.950 -0.147 0.000 2.689 149 F HA 0.402 4.930 4.527 0.003 0.000 0.332 149 F C -1.708 173.972 175.800 -0.200 0.000 1.209 149 F CA -0.327 57.645 58.000 -0.046 0.000 1.028 149 F CB 1.183 40.183 39.000 0.000 0.000 1.291 149 F HN 0.573 nan 8.300 nan 0.000 0.500 150 H N 6.774 125.639 119.070 -0.341 0.000 2.505 150 H HA 0.528 5.086 4.556 0.003 0.000 0.338 150 H C -1.619 173.534 175.328 -0.291 0.000 1.057 150 H CA -0.544 55.360 56.048 -0.241 0.000 1.202 150 H CB 2.393 32.127 29.762 -0.047 0.000 1.466 150 H HN 0.651 nan 8.280 nan 0.000 0.499 151 F N 5.074 124.872 119.950 -0.253 0.000 2.628 151 F HA 0.447 4.976 4.527 0.003 0.000 0.309 151 F C -2.119 173.811 175.800 0.217 0.000 1.108 151 F CA -1.048 56.864 58.000 -0.146 0.000 0.971 151 F CB 1.461 40.189 39.000 -0.454 0.000 1.279 151 F HN 0.416 nan 8.300 nan 0.000 0.441 152 F N 3.184 122.695 119.950 -0.732 0.000 2.645 152 F HA 0.986 5.514 4.527 0.001 0.000 0.310 152 F C -1.608 173.892 175.800 -0.501 0.000 1.102 152 F CA -0.901 56.859 58.000 -0.400 0.000 0.952 152 F CB 1.376 40.374 39.000 -0.002 0.000 1.326 152 F HN 0.773 nan 8.300 nan 0.000 0.456 153 A N 1.675 124.480 122.820 -0.026 0.000 2.549 153 A HA 0.828 5.149 4.320 0.003 0.000 0.297 153 A C -2.129 175.579 177.584 0.207 0.000 1.061 153 A CA -0.863 51.172 52.037 -0.004 0.000 0.690 153 A CB 1.841 20.846 19.000 0.009 0.000 1.287 153 A HN 1.066 nan 8.150 nan 0.000 0.402 154 V N 0.754 120.779 119.914 0.184 0.000 2.577 154 V HA 0.867 4.989 4.120 0.003 0.000 0.303 154 V C 0.437 176.589 176.094 0.097 0.000 1.042 154 V CA 0.265 62.650 62.300 0.142 0.000 0.872 154 V CB 1.682 33.627 31.823 0.203 0.000 0.998 154 V HN 1.628 nan 8.190 nan 0.000 0.423 155 G N 1.978 110.829 108.800 0.084 0.000 2.677 155 G HA2 0.541 4.503 3.960 0.003 0.000 0.291 155 G HA3 0.541 4.503 3.960 0.003 0.000 0.291 155 G C 0.270 175.237 174.900 0.112 0.000 1.435 155 G CA 0.051 45.197 45.100 0.076 0.000 0.826 155 G HN 0.932 nan 8.290 nan 0.000 0.491 156 G N -0.965 107.890 108.800 0.091 0.000 3.314 156 G HA2 0.492 4.453 3.960 0.003 0.000 0.238 156 G HA3 0.492 4.453 3.960 0.003 0.000 0.238 156 G C 0.281 175.271 174.900 0.149 0.000 1.184 156 G CA 0.644 45.816 45.100 0.121 0.000 0.806 156 G HN 0.935 nan 8.290 nan 0.000 0.536 157 E N -1.362 118.892 120.200 0.089 0.000 2.422 157 E HA 0.314 4.666 4.350 0.003 0.000 0.280 157 E C -3.310 172.921 176.600 -0.616 0.000 1.091 157 E CA -2.152 54.143 56.400 -0.176 0.000 0.849 157 E CB 0.416 30.035 29.700 -0.134 0.000 1.353 157 E HN -0.147 nan 8.360 nan 0.000 0.449 158 P HA 0.022 nan 4.420 nan 0.000 0.267 158 P C -0.548 176.486 177.300 -0.443 0.000 1.200 158 P CA -0.398 62.152 63.100 -0.916 0.000 0.772 158 P CB 0.283 31.547 31.700 -0.726 0.000 0.855 159 L N 3.018 124.040 121.223 -0.334 0.000 2.462 159 L HA 0.071 4.412 4.340 0.003 0.000 0.272 159 L C 0.173 176.853 176.870 -0.317 0.000 1.166 159 L CA 0.579 55.275 54.840 -0.241 0.000 0.880 159 L CB -0.313 41.645 42.059 -0.168 0.000 1.142 159 L HN 0.326 nan 8.230 nan 0.000 0.473 160 E N 5.530 125.585 120.200 -0.242 0.000 2.259 160 E HA 0.458 4.809 4.350 0.003 0.000 0.281 160 E C -0.977 175.467 176.600 -0.260 0.000 1.027 160 E CA -0.295 55.960 56.400 -0.242 0.000 0.838 160 E CB 1.109 30.719 29.700 -0.149 0.000 1.066 160 E HN 0.556 nan 8.360 nan 0.000 0.401 161 L N 2.282 123.332 121.223 -0.289 0.000 2.333 161 L HA 0.463 4.804 4.340 0.003 0.000 0.269 161 L C -0.465 176.415 176.870 0.016 0.000 1.010 161 L CA -1.085 53.620 54.840 -0.226 0.000 0.818 161 L CB 1.712 43.501 42.059 -0.450 0.000 1.306 161 L HN 0.412 nan 8.230 nan 0.000 0.430 162 Q N 0.649 120.537 119.800 0.147 0.000 2.340 162 Q HA 0.590 4.931 4.340 0.003 0.000 0.268 162 Q C -0.597 175.574 176.000 0.286 0.000 1.031 162 Q CA -0.385 55.552 55.803 0.224 0.000 0.804 162 Q CB 2.197 30.986 28.738 0.085 0.000 1.286 162 Q HN 0.692 nan 8.270 nan 0.000 0.448 163 G N 1.929 110.857 108.800 0.213 0.000 2.353 163 G HA2 0.573 4.534 3.960 0.003 0.000 0.284 163 G HA3 0.573 4.534 3.960 0.003 0.000 0.284 163 G C -1.124 173.662 174.900 -0.190 0.000 1.172 163 G CA -0.314 44.586 45.100 -0.334 0.000 0.854 163 G HN 0.504 nan 8.290 nan 0.000 0.485 164 V N 3.268 123.016 119.914 -0.276 0.000 2.733 164 V HA 0.464 4.586 4.120 0.003 0.000 0.306 164 V C -0.266 175.708 176.094 -0.200 0.000 1.084 164 V CA -0.643 61.558 62.300 -0.164 0.000 0.905 164 V CB 1.801 33.560 31.823 -0.106 0.000 1.010 164 V HN 0.656 nan 8.190 nan 0.000 0.424 165 L N 2.775 123.928 121.223 -0.117 0.000 2.346 165 L HA 0.659 5.000 4.340 0.003 0.000 0.274 165 L C 1.237 178.110 176.870 0.005 0.000 1.007 165 L CA -0.583 54.222 54.840 -0.059 0.000 0.818 165 L CB 2.011 44.068 42.059 -0.003 0.000 1.284 165 L HN 0.754 nan 8.230 nan 0.000 0.424 166 A N 2.349 125.184 122.820 0.025 0.000 1.897 166 A HA -0.068 4.254 4.320 0.003 0.000 0.215 166 A C 0.790 178.445 177.584 0.118 0.000 1.181 166 A CA 1.273 53.345 52.037 0.058 0.000 0.620 166 A CB -0.259 18.776 19.000 0.059 0.000 0.821 166 A HN 0.729 nan 8.150 nan 0.000 0.443 167 N N -1.096 117.681 118.700 0.129 0.000 2.504 167 N HA 0.308 5.049 4.740 0.003 0.000 0.280 167 N C -0.031 175.534 175.510 0.091 0.000 1.052 167 N CA -0.757 52.381 53.050 0.146 0.000 0.887 167 N CB 0.904 39.515 38.487 0.206 0.000 1.323 167 N HN 0.288 nan 8.380 nan 0.000 0.509 168 Y N 2.626 122.940 120.300 0.024 0.000 2.571 168 Y HA 0.221 4.773 4.550 0.002 0.000 0.294 168 Y C 0.837 176.749 175.900 0.020 0.000 1.141 168 Y CA 0.733 58.843 58.100 0.017 0.000 1.308 168 Y CB 0.130 38.593 38.460 0.005 0.000 1.002 168 Y HN 0.388 nan 8.280 nan 0.000 0.551 169 R N 0.362 120.526 120.500 -0.560 0.000 2.359 169 R HA 0.175 4.517 4.340 0.003 0.000 0.231 169 R C 0.079 176.230 176.300 -0.248 0.000 0.913 169 R CA 0.120 55.928 56.100 -0.486 0.000 1.075 169 R CB 0.074 30.037 30.300 -0.562 0.000 1.087 169 R HN 0.124 nan 8.270 nan 0.000 0.515 170 T N 1.748 116.169 114.554 -0.223 0.000 2.928 170 T HA 0.038 4.390 4.350 0.003 0.000 0.305 170 T C 0.148 174.605 174.700 -0.405 0.000 1.035 170 T CA 0.381 62.260 62.100 -0.370 0.000 1.145 170 T CB 0.661 69.162 68.868 -0.611 0.000 0.963 170 T HN 0.036 nan 8.240 nan 0.000 0.545 171 K N 3.325 123.509 120.400 -0.361 0.000 2.257 171 K HA 0.250 4.572 4.320 0.003 0.000 0.270 171 K C -0.807 175.649 176.600 -0.241 0.000 1.098 171 K CA -0.341 55.815 56.287 -0.218 0.000 0.943 171 K CB 0.331 32.755 32.500 -0.126 0.000 1.316 171 K HN 0.511 nan 8.250 nan 0.000 0.447 172 Y N 3.227 123.510 120.300 -0.028 0.000 2.346 172 Y HA 0.120 4.672 4.550 0.003 0.000 0.330 172 Y C -1.375 174.519 175.900 -0.011 0.000 1.178 172 Y CA -1.975 56.112 58.100 -0.020 0.000 1.331 172 Y CB 0.031 38.475 38.460 -0.027 0.000 1.253 172 Y HN 0.502 nan 8.280 nan 0.000 0.529 173 P HA 0.225 nan 4.420 nan 0.000 0.272 173 P C -0.921 176.423 177.300 0.073 0.000 1.240 173 P CA -0.487 62.663 63.100 0.084 0.000 0.791 173 P CB 0.745 32.492 31.700 0.077 0.000 0.978 174 A N 1.293 124.140 122.820 0.044 0.000 2.386 174 A HA 0.224 4.545 4.320 0.003 0.000 0.248 174 A C 0.653 178.251 177.584 0.022 0.000 1.082 174 A CA 0.032 52.087 52.037 0.029 0.000 0.789 174 A CB -0.216 18.796 19.000 0.021 0.000 1.025 174 A HN 0.632 nan 8.150 nan 0.000 0.490 175 Q N -1.753 118.050 119.800 0.006 0.000 2.427 175 Q HA -0.130 4.211 4.340 0.003 0.000 0.222 175 Q C 0.151 176.141 176.000 -0.017 0.000 0.663 175 Q CA 1.512 57.314 55.803 -0.002 0.000 1.304 175 Q CB -2.758 25.987 28.738 0.013 0.000 1.226 175 Q HN 1.471 nan 8.270 nan 0.000 0.851 176 T N -3.220 111.318 114.554 -0.026 0.000 2.900 176 T HA 0.721 5.072 4.350 0.003 0.000 0.295 176 T C -0.095 174.531 174.700 -0.123 0.000 1.044 176 T CA -0.629 61.433 62.100 -0.065 0.000 0.995 176 T CB 2.778 71.641 68.868 -0.008 0.000 1.072 176 T HN -0.038 nan 8.240 nan 0.000 0.473 177 V N 3.623 123.378 119.914 -0.266 0.000 2.333 177 V HA 0.620 4.742 4.120 0.003 0.000 0.274 177 V C 0.790 176.891 176.094 0.011 0.000 1.028 177 V CA -0.424 61.701 62.300 -0.291 0.000 0.851 177 V CB 0.295 31.636 31.823 -0.802 0.000 1.000 177 V HN 1.259 nan 8.190 nan 0.000 0.456 178 T N 3.268 117.865 114.554 0.072 0.000 2.888 178 T HA 0.686 5.037 4.350 0.003 0.000 0.288 178 T C -3.034 171.693 174.700 0.046 0.000 1.063 178 T CA -2.534 59.566 62.100 0.000 0.000 1.010 178 T CB 1.918 70.509 68.868 -0.462 0.000 1.214 178 T HN 0.330 nan 8.240 nan 0.000 0.533 179 P HA 0.170 nan 4.420 nan 0.000 0.263 179 P C -0.368 176.843 177.300 -0.147 0.000 1.195 179 P CA -0.123 62.713 63.100 -0.439 0.000 0.762 179 P CB 0.275 31.260 31.700 -1.193 0.000 0.799 180 K N 3.210 123.667 120.400 0.095 0.000 2.218 180 K HA 0.115 4.437 4.320 0.003 0.000 0.276 180 K C 0.404 177.125 176.600 0.202 0.000 1.022 180 K CA -0.232 56.137 56.287 0.137 0.000 0.946 180 K CB 0.138 32.727 32.500 0.147 0.000 1.000 180 K HN 0.492 nan 8.250 nan 0.000 0.468 181 N N 0.022 118.809 118.700 0.144 0.000 2.725 181 N HA -0.234 4.508 4.740 0.003 0.000 0.251 181 N C -0.650 174.985 175.510 0.208 0.000 1.031 181 N CA 0.289 53.426 53.050 0.145 0.000 0.720 181 N CB -0.821 37.732 38.487 0.111 0.000 0.930 181 N HN 0.704 nan 8.380 nan 0.000 0.543 182 A N 0.598 123.537 122.820 0.199 0.000 2.546 182 A HA 0.370 4.692 4.320 0.003 0.000 0.243 182 A C 1.124 178.861 177.584 0.254 0.000 1.063 182 A CA 1.046 53.224 52.037 0.234 0.000 0.757 182 A CB 0.225 19.319 19.000 0.157 0.000 0.991 182 A HN 0.459 nan 8.150 nan 0.000 0.503 183 T N -1.288 113.359 114.554 0.155 0.000 2.724 183 T HA 0.426 4.778 4.350 0.003 0.000 0.274 183 T C 1.025 175.387 174.700 -0.563 0.000 0.984 183 T CA 0.095 62.149 62.100 -0.076 0.000 1.024 183 T CB 0.416 69.236 68.868 -0.079 0.000 1.320 183 T HN 0.425 nan 8.240 nan 0.000 0.555 184 V N 1.312 120.798 119.914 -0.714 0.000 2.380 184 V HA -0.127 3.994 4.120 0.003 0.000 0.251 184 V C 1.964 177.794 176.094 -0.440 0.000 1.063 184 V CA 2.255 64.062 62.300 -0.821 0.000 1.055 184 V CB -0.713 30.851 31.823 -0.433 0.000 0.657 184 V HN 0.825 nan 8.190 nan 0.000 0.455 185 D N -0.812 119.435 120.400 -0.257 0.000 2.349 185 D HA 0.012 4.653 4.640 0.003 0.000 0.215 185 D C 2.141 178.396 176.300 -0.075 0.000 1.016 185 D CA 0.516 54.431 54.000 -0.142 0.000 0.870 185 D CB 0.277 41.009 40.800 -0.114 0.000 0.917 185 D HN 0.360 nan 8.370 nan 0.000 0.524 186 S N 0.682 116.359 115.700 -0.039 0.000 2.507 186 S HA -0.096 4.376 4.470 0.003 0.000 0.235 186 S C 1.694 176.310 174.600 0.026 0.000 0.988 186 S CA 0.604 58.854 58.200 0.082 0.000 0.944 186 S CB 0.048 63.352 63.200 0.173 0.000 0.762 186 S HN 0.375 nan 8.310 nan 0.000 0.526 187 Q N 0.285 120.081 119.800 -0.007 0.000 2.408 187 Q HA 0.052 4.393 4.340 0.003 0.000 0.205 187 Q C 1.499 177.486 176.000 -0.022 0.000 0.919 187 Q CA 0.284 56.087 55.803 -0.000 0.000 0.932 187 Q CB 0.249 28.997 28.738 0.016 0.000 1.058 187 Q HN 0.729 nan 8.270 nan 0.000 0.517 188 Q N -1.118 118.663 119.800 -0.031 0.000 3.083 188 Q HA 0.344 4.686 4.340 0.003 0.000 0.205 188 Q C -0.255 175.731 176.000 -0.024 0.000 1.165 188 Q CA -0.806 54.979 55.803 -0.030 0.000 0.365 188 Q CB 0.435 29.151 28.738 -0.036 0.000 5.649 188 Q HN -0.029 nan 8.270 nan 0.000 0.298 189 M N 2.142 121.725 119.600 -0.029 0.000 2.105 189 M HA 0.327 4.808 4.480 0.003 0.000 0.350 189 M C -1.085 175.186 176.300 -0.048 0.000 1.308 189 M CA 0.118 55.401 55.300 -0.028 0.000 1.108 189 M CB -0.155 32.429 32.600 -0.028 0.000 1.622 189 M HN 0.647 nan 8.290 nan 0.000 0.468 190 N N 1.543 120.212 118.700 -0.051 0.000 2.623 190 N HA 0.166 4.907 4.740 0.003 0.000 0.256 190 N C 0.639 176.041 175.510 -0.179 0.000 1.045 190 N CA -0.080 52.881 53.050 -0.148 0.000 0.863 190 N CB 1.052 39.401 38.487 -0.230 0.000 1.182 190 N HN 0.658 nan 8.380 nan 0.000 0.523 191 T N -0.493 113.986 114.554 -0.124 0.000 3.155 191 T HA -0.062 4.290 4.350 0.003 0.000 0.264 191 T C 0.808 175.453 174.700 -0.092 0.000 1.160 191 T CA 0.720 62.774 62.100 -0.076 0.000 1.075 191 T CB 0.007 68.844 68.868 -0.052 0.000 0.921 191 T HN 0.362 nan 8.240 nan 0.000 0.533 192 D N 1.046 121.325 120.400 -0.202 0.000 2.234 192 D HA -0.041 4.601 4.640 0.003 0.000 0.205 192 D C 0.441 176.703 176.300 -0.063 0.000 0.962 192 D CA 0.740 54.639 54.000 -0.169 0.000 0.855 192 D CB -0.219 40.438 40.800 -0.239 0.000 0.951 192 D HN 0.527 nan 8.370 nan 0.000 0.500 193 H N 1.767 120.875 119.070 0.064 0.000 3.045 193 H HA 0.176 4.733 4.556 0.002 0.000 0.254 193 H C 0.255 175.731 175.328 0.246 0.000 1.747 193 H CA 0.235 56.370 56.048 0.145 0.000 1.444 193 H CB -0.373 29.402 29.762 0.021 0.000 1.778 193 H HN -0.131 nan 8.280 nan 0.000 0.544 194 K N 1.256 121.824 120.400 0.280 0.000 2.203 194 K HA 0.833 5.154 4.320 0.003 0.000 0.251 194 K C -0.017 176.629 176.600 0.076 0.000 0.944 194 K CA -0.797 55.588 56.287 0.163 0.000 0.829 194 K CB 3.079 35.613 32.500 0.057 0.000 1.125 194 K HN 0.483 nan 8.250 nan 0.000 0.430 195 A N 0.634 123.383 122.820 -0.118 0.000 2.557 195 A HA 0.685 5.006 4.320 0.003 0.000 0.292 195 A C -1.321 176.019 177.584 -0.407 0.000 1.139 195 A CA -0.673 51.172 52.037 -0.319 0.000 0.665 195 A CB 1.167 19.750 19.000 -0.694 0.000 1.285 195 A HN 0.442 nan 8.150 nan 0.000 0.433 196 V N -1.916 117.723 119.914 -0.459 0.000 2.823 196 V HA 0.780 4.902 4.120 0.003 0.000 0.312 196 V C -0.661 174.966 176.094 -0.778 0.000 1.072 196 V CA -0.794 61.201 62.300 -0.508 0.000 0.937 196 V CB 1.575 33.195 31.823 -0.338 0.000 1.013 196 V HN 1.272 nan 8.190 nan 0.000 0.430 197 L N 4.648 125.408 121.223 -0.771 0.000 2.404 197 L HA 0.469 4.811 4.340 0.003 0.000 0.277 197 L C 0.619 177.235 176.870 -0.424 0.000 1.184 197 L CA 0.656 55.003 54.840 -0.822 0.000 1.013 197 L CB -0.518 41.175 42.059 -0.610 0.000 1.318 197 L HN 0.956 nan 8.230 nan 0.000 0.435 198 D N 0.804 121.030 120.400 -0.291 0.000 2.441 198 D HA 0.126 4.768 4.640 0.003 0.000 0.210 198 D C 0.212 176.560 176.300 0.080 0.000 1.102 198 D CA -0.069 53.897 54.000 -0.057 0.000 0.840 198 D CB 0.247 41.019 40.800 -0.047 0.000 0.990 198 D HN 0.195 nan 8.370 nan 0.000 0.505 199 K N 0.733 121.229 120.400 0.161 0.000 2.471 199 K HA 0.357 4.678 4.320 0.003 0.000 0.252 199 K C -1.775 174.947 176.600 0.203 0.000 0.938 199 K CA -0.635 55.768 56.287 0.192 0.000 0.796 199 K CB 2.099 34.720 32.500 0.202 0.000 1.161 199 K HN -0.159 nan 8.250 nan 0.000 0.425 200 D N 2.465 122.950 120.400 0.141 0.000 2.345 200 D HA 0.122 4.763 4.640 0.003 0.000 0.247 200 D C -0.125 176.255 176.300 0.134 0.000 1.108 200 D CA 0.856 54.940 54.000 0.140 0.000 0.894 200 D CB 0.433 41.297 40.800 0.106 0.000 1.203 200 D HN 0.728 nan 8.370 nan 0.000 0.430 201 N N 1.762 120.551 118.700 0.147 0.000 2.725 201 N HA -0.316 4.426 4.740 0.003 0.000 0.251 201 N C -0.366 175.204 175.510 0.100 0.000 1.031 201 N CA 0.434 53.556 53.050 0.120 0.000 0.720 201 N CB -0.729 37.811 38.487 0.088 0.000 0.930 201 N HN 0.420 nan 8.380 nan 0.000 0.543 202 A N -0.338 122.560 122.820 0.129 0.000 1.895 202 A HA 0.197 4.518 4.320 0.003 0.000 0.198 202 A C -0.237 177.309 177.584 -0.064 0.000 1.709 202 A CA 0.024 52.062 52.037 0.002 0.000 1.194 202 A CB 0.201 19.154 19.000 -0.079 0.000 1.260 202 A HN 0.297 nan 8.150 nan 0.000 0.441 203 Y N 1.725 122.069 120.300 0.072 0.000 2.477 203 Y HA 0.424 4.976 4.550 0.003 0.000 0.349 203 Y C -2.583 173.493 175.900 0.292 0.000 0.977 203 Y CA -2.871 55.306 58.100 0.128 0.000 1.214 203 Y CB 0.211 38.597 38.460 -0.123 0.000 1.124 203 Y HN 0.152 nan 8.280 nan 0.000 0.521 204 P HA -0.034 nan 4.420 nan 0.000 0.267 204 P C 0.866 178.315 177.300 0.247 0.000 1.205 204 P CA 0.189 63.406 63.100 0.196 0.000 0.765 204 P CB 1.075 32.795 31.700 0.034 0.000 0.828 205 V N 4.118 124.070 119.914 0.063 0.000 2.392 205 V HA -0.264 3.857 4.120 0.003 0.000 0.249 205 V C 2.038 178.073 176.094 -0.099 0.000 1.059 205 V CA 2.392 64.627 62.300 -0.108 0.000 1.051 205 V CB -1.384 30.217 31.823 -0.371 0.000 0.658 205 V HN 0.682 nan 8.190 nan 0.000 0.455 206 E N -1.088 119.042 120.200 -0.118 0.000 2.516 206 E HA -0.146 4.206 4.350 0.003 0.000 0.199 206 E C 1.794 178.290 176.600 -0.175 0.000 1.069 206 E CA 1.300 57.615 56.400 -0.141 0.000 0.876 206 E CB -0.376 29.292 29.700 -0.053 0.000 0.843 206 E HN 0.625 nan 8.360 nan 0.000 0.530 207 C N -0.505 118.656 119.300 -0.232 0.000 2.820 207 C HA 0.281 4.742 4.460 0.003 0.000 0.323 207 C C 0.034 174.607 174.990 -0.696 0.000 1.279 207 C CA -0.581 58.090 59.018 -0.577 0.000 1.790 207 C CB -0.657 26.543 27.740 -0.901 0.000 2.328 207 C HN 0.473 nan 8.230 nan 0.000 0.579 208 W N 0.375 121.643 121.300 -0.053 0.000 2.844 208 W HA 0.622 5.284 4.660 0.002 0.000 0.340 208 W C -0.530 175.932 176.519 -0.095 0.000 1.093 208 W CA -0.700 56.595 57.345 -0.083 0.000 1.212 208 W CB 1.021 30.405 29.460 -0.126 0.000 1.422 208 W HN -0.111 nan 8.180 nan 0.000 0.515 209 V N -0.158 119.808 119.914 0.087 0.000 3.040 209 V HA 0.718 4.840 4.120 0.003 0.000 0.312 209 V C -2.594 173.405 176.094 -0.158 0.000 1.115 209 V CA -3.421 58.846 62.300 -0.056 0.000 0.998 209 V CB 1.715 33.492 31.823 -0.078 0.000 1.042 209 V HN 0.328 nan 8.190 nan 0.000 0.433 210 P HA 0.129 nan 4.420 nan 0.000 0.268 210 P C -0.939 176.194 177.300 -0.278 0.000 1.204 210 P CA 0.409 63.230 63.100 -0.465 0.000 0.768 210 P CB 0.481 31.546 31.700 -1.057 0.000 0.842 211 D N 4.422 124.721 120.400 -0.168 0.000 2.339 211 D HA 0.112 4.754 4.640 0.003 0.000 0.241 211 D C -1.312 175.015 176.300 0.046 0.000 1.183 211 D CA -2.366 51.610 54.000 -0.040 0.000 0.859 211 D CB 0.689 41.470 40.800 -0.032 0.000 1.067 211 D HN 0.183 nan 8.370 nan 0.000 0.484 212 P HA -0.086 nan 4.420 nan 0.000 0.229 212 P C 0.896 178.241 177.300 0.075 0.000 1.160 212 P CA 0.502 63.692 63.100 0.150 0.000 0.777 212 P CB 0.157 31.937 31.700 0.134 0.000 0.814 213 S N -2.213 113.514 115.700 0.045 0.000 2.562 213 S HA 0.116 4.588 4.470 0.003 0.000 0.221 213 S C 1.016 175.625 174.600 0.015 0.000 0.975 213 S CA 0.059 58.273 58.200 0.023 0.000 0.918 213 S CB -0.303 62.905 63.200 0.013 0.000 0.772 213 S HN 0.131 nan 8.310 nan 0.000 0.531 214 K N 0.193 120.606 120.400 0.021 0.000 1.761 214 K HA 0.421 4.743 4.320 0.003 0.000 0.275 214 K C -0.506 176.109 176.600 0.026 0.000 0.950 214 K CA -0.985 55.306 56.287 0.007 0.000 0.951 214 K CB 0.073 32.563 32.500 -0.016 0.000 2.864 214 K HN -0.052 nan 8.250 nan 0.000 1.032 215 N N 1.705 120.412 118.700 0.011 0.000 2.754 215 N HA -0.192 4.550 4.740 0.003 0.000 0.248 215 N C 0.422 175.942 175.510 0.017 0.000 1.093 215 N CA 1.021 54.091 53.050 0.034 0.000 0.699 215 N CB -0.820 37.752 38.487 0.142 0.000 1.016 215 N HN 0.657 nan 8.380 nan 0.000 0.552 216 E N 0.229 120.428 120.200 -0.002 0.000 2.265 216 E HA -0.121 4.230 4.350 0.003 0.000 0.196 216 E C 0.965 177.559 176.600 -0.010 0.000 0.996 216 E CA 0.999 57.393 56.400 -0.010 0.000 0.832 216 E CB 0.083 29.776 29.700 -0.011 0.000 0.756 216 E HN 0.278 nan 8.360 nan 0.000 0.491 217 N N -0.182 118.513 118.700 -0.008 0.000 2.234 217 N HA 0.086 4.828 4.740 0.003 0.000 0.227 217 N C -1.499 174.016 175.510 0.008 0.000 1.151 217 N CA 0.074 53.123 53.050 -0.001 0.000 0.865 217 N CB 0.998 39.483 38.487 -0.003 0.000 1.066 217 N HN -0.107 nan 8.380 nan 0.000 0.515 218 T N 0.197 114.755 114.554 0.007 0.000 2.909 218 T HA 0.486 4.837 4.350 0.003 0.000 0.299 218 T C -1.057 173.634 174.700 -0.015 0.000 1.073 218 T CA -0.732 61.382 62.100 0.023 0.000 0.999 218 T CB 1.689 70.584 68.868 0.045 0.000 1.098 218 T HN -0.091 nan 8.240 nan 0.000 0.477 219 R N 2.458 122.936 120.500 -0.036 0.000 2.387 219 R HA 0.540 4.882 4.340 0.003 0.000 0.314 219 R C -1.231 174.871 176.300 -0.331 0.000 0.958 219 R CA -0.745 55.222 56.100 -0.222 0.000 0.846 219 R CB 1.057 31.308 30.300 -0.081 0.000 1.147 219 R HN 0.810 nan 8.270 nan 0.000 0.447 220 Y N -0.104 119.766 120.300 -0.716 0.000 2.545 220 Y HA 0.811 5.363 4.550 0.004 0.000 0.348 220 Y C -1.314 173.866 175.900 -1.200 0.000 1.002 220 Y CA -1.917 55.723 58.100 -0.768 0.000 1.039 220 Y CB 1.533 39.846 38.460 -0.244 0.000 1.271 220 Y HN 0.352 nan 8.280 nan 0.000 0.467 221 F N 1.027 120.723 119.950 -0.424 0.000 2.588 221 F HA 0.773 5.301 4.527 0.002 0.000 0.318 221 F C 0.084 175.816 175.800 -0.113 0.000 1.155 221 F CA -0.988 56.833 58.000 -0.298 0.000 0.967 221 F CB 2.490 41.180 39.000 -0.517 0.000 1.236 221 F HN 0.961 nan 8.300 nan 0.000 0.455 222 G N 0.609 109.636 108.800 0.378 0.000 2.718 222 G HA2 0.650 4.611 3.960 0.003 0.000 0.295 222 G HA3 0.650 4.611 3.960 0.003 0.000 0.295 222 G C -1.769 173.346 174.900 0.358 0.000 1.421 222 G CA -0.875 44.468 45.100 0.406 0.000 0.902 222 G HN 0.463 nan 8.290 nan 0.000 0.501 223 T N 0.683 115.403 114.554 0.278 0.000 2.879 223 T HA 0.429 4.780 4.350 0.003 0.000 0.290 223 T C -1.581 173.418 174.700 0.499 0.000 0.993 223 T CA -0.289 62.017 62.100 0.343 0.000 0.975 223 T CB 1.365 70.373 68.868 0.234 0.000 0.981 223 T HN 0.497 nan 8.240 nan 0.000 0.439 224 Y N 2.644 123.199 120.300 0.425 0.000 2.330 224 Y HA 0.592 5.144 4.550 0.002 0.000 0.336 224 Y C -0.377 175.662 175.900 0.232 0.000 1.036 224 Y CA -0.425 57.906 58.100 0.384 0.000 1.125 224 Y CB 1.217 39.812 38.460 0.225 0.000 1.194 224 Y HN 0.570 nan 8.280 nan 0.000 0.469 225 T N 5.164 119.358 114.554 -0.599 0.000 2.840 225 T HA 0.587 4.938 4.350 0.003 0.000 0.287 225 T C -0.187 174.055 174.700 -0.764 0.000 0.991 225 T CA -0.608 61.202 62.100 -0.482 0.000 0.964 225 T CB 1.208 69.998 68.868 -0.130 0.000 0.954 225 T HN 0.953 nan 8.240 nan 0.000 0.438 226 G N 0.587 109.103 108.800 -0.473 0.000 2.388 226 G HA2 0.744 4.706 3.960 0.003 0.000 0.330 226 G HA3 0.744 4.706 3.960 0.003 0.000 0.330 226 G C -0.115 174.787 174.900 0.003 0.000 1.142 226 G CA -0.752 44.260 45.100 -0.147 0.000 0.908 226 G HN 1.089 nan 8.290 nan 0.000 0.473 227 G N 1.409 110.239 108.800 0.051 0.000 2.634 227 G HA2 0.214 4.176 3.960 0.003 0.000 0.568 227 G HA3 0.214 4.176 3.960 0.003 0.000 0.568 227 G C 0.363 175.289 174.900 0.043 0.000 1.495 227 G CA 0.195 45.324 45.100 0.048 0.000 0.903 227 G HN 0.811 nan 8.290 nan 0.000 0.646 228 E N 0.976 121.196 120.200 0.034 0.000 2.347 228 E HA -0.076 4.276 4.350 0.003 0.000 0.196 228 E C 0.729 177.334 176.600 0.009 0.000 1.008 228 E CA 0.895 57.304 56.400 0.015 0.000 0.852 228 E CB 0.090 29.786 29.700 -0.006 0.000 0.783 228 E HN 0.359 nan 8.360 nan 0.000 0.505 229 N N 0.879 119.588 118.700 0.014 0.000 2.214 229 N HA 0.109 4.851 4.740 0.003 0.000 0.214 229 N C -0.477 175.044 175.510 0.018 0.000 1.132 229 N CA -0.096 52.961 53.050 0.011 0.000 0.856 229 N CB 1.277 39.769 38.487 0.008 0.000 1.020 229 N HN -0.050 nan 8.380 nan 0.000 0.509 230 V N 3.620 123.548 119.914 0.024 0.000 2.493 230 V HA 0.074 4.196 4.120 0.003 0.000 0.292 230 V C -2.031 174.082 176.094 0.031 0.000 1.016 230 V CA -0.788 61.527 62.300 0.025 0.000 1.097 230 V CB 0.502 32.337 31.823 0.019 0.000 0.947 230 V HN 0.023 nan 8.190 nan 0.000 0.479 231 P HA 0.257 nan 4.420 nan 0.000 0.282 231 P C -2.467 174.847 177.300 0.023 0.000 1.274 231 P CA -1.516 61.597 63.100 0.023 0.000 0.770 231 P CB 0.012 31.721 31.700 0.014 0.000 0.867 232 P HA 0.034 nan 4.420 nan 0.000 0.265 232 P C -0.756 176.523 177.300 -0.036 0.000 1.193 232 P CA 0.353 63.468 63.100 0.026 0.000 0.765 232 P CB 0.420 32.153 31.700 0.054 0.000 0.823 233 V N 5.062 124.922 119.914 -0.090 0.000 2.409 233 V HA 0.366 4.488 4.120 0.003 0.000 0.290 233 V C 0.023 175.916 176.094 -0.335 0.000 1.017 233 V CA -0.377 61.810 62.300 -0.188 0.000 0.841 233 V CB 1.274 33.011 31.823 -0.143 0.000 1.003 233 V HN 0.372 nan 8.190 nan 0.000 0.426 234 L N 5.233 126.221 121.223 -0.391 0.000 2.406 234 L HA 0.619 4.960 4.340 0.003 0.000 0.272 234 L C -0.609 176.021 176.870 -0.401 0.000 0.980 234 L CA -0.595 54.019 54.840 -0.377 0.000 0.831 234 L CB 1.885 43.815 42.059 -0.216 0.000 1.253 234 L HN 0.591 nan 8.230 nan 0.000 0.406 235 H N 4.617 123.638 119.070 -0.081 0.000 2.463 235 H HA 0.647 5.205 4.556 0.004 0.000 0.332 235 H C -0.446 174.841 175.328 -0.068 0.000 1.127 235 H CA -0.504 55.506 56.048 -0.063 0.000 1.238 235 H CB 2.566 32.292 29.762 -0.059 0.000 1.478 235 H HN 0.538 nan 8.280 nan 0.000 0.499 236 I N -0.852 119.757 120.570 0.064 0.000 2.647 236 I HA 0.695 4.867 4.170 0.003 0.000 0.295 236 I C -0.477 175.640 176.117 -0.000 0.000 1.078 236 I CA -0.666 60.638 61.300 0.008 0.000 1.048 236 I CB 2.771 40.764 38.000 -0.011 0.000 1.239 236 I HN 0.470 nan 8.210 nan 0.000 0.421 237 T N 2.204 116.743 114.554 -0.025 0.000 2.831 237 T HA 0.268 4.620 4.350 0.003 0.000 0.333 237 T C -0.983 173.691 174.700 -0.044 0.000 1.684 237 T CA -0.567 61.514 62.100 -0.032 0.000 1.049 237 T CB 1.370 70.218 68.868 -0.034 0.000 1.518 237 T HN 0.938 nan 8.240 nan 0.000 0.491 238 N N 0.547 119.223 118.700 -0.041 0.000 2.234 238 N HA 0.117 4.859 4.740 0.003 0.000 0.227 238 N C 0.941 176.430 175.510 -0.035 0.000 1.151 238 N CA 0.440 53.466 53.050 -0.040 0.000 0.865 238 N CB 0.278 38.741 38.487 -0.040 0.000 1.066 238 N HN 0.638 nan 8.380 nan 0.000 0.515 239 T N -4.408 110.122 114.554 -0.039 0.000 3.044 239 T HA 0.516 4.867 4.350 0.003 0.000 0.260 239 T C 0.540 175.213 174.700 -0.044 0.000 1.019 239 T CA -0.268 61.809 62.100 -0.037 0.000 0.921 239 T CB 0.107 68.954 68.868 -0.035 0.000 1.053 239 T HN 0.254 nan 8.240 nan 0.000 0.533 240 A N 1.451 124.238 122.820 -0.056 0.000 2.274 240 A HA 0.667 4.989 4.320 0.003 0.000 0.309 240 A C -0.042 177.498 177.584 -0.073 0.000 1.226 240 A CA -0.479 51.517 52.037 -0.068 0.000 0.853 240 A CB 0.561 19.511 19.000 -0.083 0.000 1.146 240 A HN 0.337 nan 8.150 nan 0.000 0.518 241 T N 2.057 116.574 114.554 -0.062 0.000 2.841 241 T HA 0.551 4.903 4.350 0.003 0.000 0.283 241 T C -0.217 174.451 174.700 -0.054 0.000 1.000 241 T CA -0.234 61.834 62.100 -0.054 0.000 0.977 241 T CB 1.527 70.379 68.868 -0.027 0.000 0.979 241 T HN 0.552 nan 8.240 nan 0.000 0.446 242 T N 2.573 117.095 114.554 -0.053 0.000 2.794 242 T HA 0.487 4.838 4.350 0.003 0.000 0.280 242 T C 0.130 174.846 174.700 0.026 0.000 0.987 242 T CA -0.510 61.566 62.100 -0.040 0.000 0.993 242 T CB 0.991 69.812 68.868 -0.078 0.000 0.939 242 T HN 0.337 nan 8.240 nan 0.000 0.449 243 V N 5.034 124.972 119.914 0.040 0.000 2.498 243 V HA 0.265 4.386 4.120 0.003 0.000 0.279 243 V C 0.865 177.023 176.094 0.107 0.000 1.048 243 V CA -0.304 62.037 62.300 0.067 0.000 0.967 243 V CB 1.181 33.035 31.823 0.053 0.000 0.988 243 V HN 0.836 nan 8.190 nan 0.000 0.473 244 L N 4.820 126.107 121.223 0.108 0.000 2.693 244 L HA 0.321 4.662 4.340 0.003 0.000 0.235 244 L C 0.286 177.205 176.870 0.082 0.000 1.127 244 L CA 0.086 55.000 54.840 0.123 0.000 0.914 244 L CB 0.041 42.176 42.059 0.127 0.000 1.193 244 L HN 0.469 nan 8.230 nan 0.000 0.502 245 L N 0.865 122.129 121.223 0.067 0.000 2.426 245 L HA 0.120 4.461 4.340 0.003 0.000 0.271 245 L C 0.258 177.149 176.870 0.036 0.000 1.169 245 L CA -0.478 54.389 54.840 0.046 0.000 0.836 245 L CB 0.226 42.310 42.059 0.041 0.000 1.112 245 L HN 0.143 nan 8.230 nan 0.000 0.465 246 D N 1.152 121.565 120.400 0.021 0.000 2.511 246 D HA 0.048 4.689 4.640 0.003 0.000 0.276 246 D C 0.723 177.028 176.300 0.009 0.000 1.220 246 D CA -0.565 53.440 54.000 0.008 0.000 1.077 246 D CB 0.393 41.191 40.800 -0.003 0.000 1.126 246 D HN 0.457 nan 8.370 nan 0.000 0.583 247 E N -0.669 119.532 120.200 0.002 0.000 2.401 247 E HA -0.175 4.177 4.350 0.003 0.000 0.199 247 E C 1.232 177.834 176.600 0.005 0.000 1.023 247 E CA 1.008 57.410 56.400 0.004 0.000 0.859 247 E CB -0.635 29.065 29.700 -0.000 0.000 0.780 247 E HN 0.492 nan 8.360 nan 0.000 0.523 248 Q N -0.210 119.592 119.800 0.004 0.000 2.356 248 Q HA 0.219 4.561 4.340 0.003 0.000 0.205 248 Q C 0.990 176.994 176.000 0.006 0.000 0.901 248 Q CA 0.663 56.468 55.803 0.003 0.000 0.938 248 Q CB 0.631 29.369 28.738 0.000 0.000 1.081 248 Q HN 0.420 nan 8.270 nan 0.000 0.517 249 G N 0.737 109.543 108.800 0.010 0.000 2.142 249 G HA2 -0.211 3.751 3.960 0.003 0.000 0.225 249 G HA3 -0.211 3.751 3.960 0.003 0.000 0.225 249 G C -0.163 174.745 174.900 0.014 0.000 1.015 249 G CA 0.186 45.295 45.100 0.015 0.000 0.716 249 G HN 0.182 nan 8.290 nan 0.000 0.508 250 V N 0.246 120.167 119.914 0.012 0.000 2.448 250 V HA 0.821 4.942 4.120 0.003 0.000 0.295 250 V C 1.033 177.139 176.094 0.020 0.000 1.025 250 V CA -0.156 62.151 62.300 0.012 0.000 0.859 250 V CB 1.561 33.387 31.823 0.005 0.000 0.988 250 V HN 0.718 nan 8.190 nan 0.000 0.431 251 G N 4.483 113.300 108.800 0.028 0.000 2.547 251 G HA2 0.577 4.539 3.960 0.003 0.000 0.291 251 G HA3 0.577 4.539 3.960 0.003 0.000 0.291 251 G C -2.847 172.076 174.900 0.038 0.000 1.211 251 G CA -1.720 43.404 45.100 0.040 0.000 0.950 251 G HN 0.544 nan 8.290 nan 0.000 0.504 252 P HA 0.082 nan 4.420 nan 0.000 0.262 252 P C -0.435 176.899 177.300 0.056 0.000 1.182 252 P CA 0.388 63.516 63.100 0.046 0.000 0.761 252 P CB 0.413 32.147 31.700 0.057 0.000 0.795 253 L N 4.124 125.375 121.223 0.048 0.000 2.264 253 L HA 0.305 4.646 4.340 0.003 0.000 0.289 253 L C -0.023 176.890 176.870 0.071 0.000 1.044 253 L CA -0.690 54.184 54.840 0.055 0.000 0.807 253 L CB 0.863 42.940 42.059 0.030 0.000 1.192 253 L HN 0.346 nan 8.230 nan 0.000 0.425 254 C N 3.746 123.108 119.300 0.104 0.000 2.383 254 C HA 0.182 4.643 4.460 0.003 0.000 0.350 254 C C 0.806 175.858 174.990 0.103 0.000 1.173 254 C CA -0.989 58.099 59.018 0.117 0.000 1.645 254 C CB -1.142 26.687 27.740 0.149 0.000 2.221 254 C HN 0.669 nan 8.230 nan 0.000 0.528 255 K N 2.452 122.905 120.400 0.088 0.000 2.326 255 K HA 0.388 4.709 4.320 0.003 0.000 0.275 255 K C 0.966 177.614 176.600 0.081 0.000 1.018 255 K CA 0.520 56.848 56.287 0.069 0.000 0.962 255 K CB 0.423 32.953 32.500 0.050 0.000 0.953 255 K HN 0.838 nan 8.250 nan 0.000 0.475 256 A N 3.359 126.215 122.820 0.061 0.000 2.826 256 A HA -0.213 4.108 4.320 0.003 0.000 0.274 256 A C -0.167 177.456 177.584 0.065 0.000 1.443 256 A CA 1.006 53.077 52.037 0.057 0.000 0.833 256 A CB -1.893 17.142 19.000 0.058 0.000 1.023 256 A HN 1.019 nan 8.150 nan 0.000 0.600 257 D N -1.574 118.879 120.400 0.089 0.000 2.708 257 D HA -0.141 4.500 4.640 0.003 0.000 0.236 257 D C -0.058 176.279 176.300 0.063 0.000 1.146 257 D CA 1.723 55.797 54.000 0.123 0.000 0.662 257 D CB -1.637 39.237 40.800 0.124 0.000 1.059 257 D HN 0.838 nan 8.370 nan 0.000 0.428 258 S N -0.126 115.603 115.700 0.049 0.000 2.532 258 S HA 0.640 5.111 4.470 0.003 0.000 0.299 258 S C -0.442 174.136 174.600 -0.036 0.000 1.105 258 S CA -0.776 57.399 58.200 -0.041 0.000 1.018 258 S CB 2.522 65.702 63.200 -0.033 0.000 1.021 258 S HN 0.252 nan 8.310 nan 0.000 0.483 259 L N 3.725 124.850 121.223 -0.163 0.000 2.322 259 L HA 0.629 4.970 4.340 0.003 0.000 0.281 259 L C -1.877 174.837 176.870 -0.260 0.000 1.014 259 L CA -0.335 54.434 54.840 -0.120 0.000 0.815 259 L CB 0.651 42.631 42.059 -0.132 0.000 1.247 259 L HN 0.625 nan 8.230 nan 0.000 0.421 260 Y N 4.258 124.502 120.300 -0.093 0.000 2.352 260 Y HA 0.623 5.174 4.550 0.002 0.000 0.339 260 Y C -0.119 175.677 175.900 -0.173 0.000 0.992 260 Y CA -0.616 57.414 58.100 -0.116 0.000 1.100 260 Y CB 2.024 40.434 38.460 -0.083 0.000 1.192 260 Y HN 0.478 nan 8.280 nan 0.000 0.458 261 V N 0.130 119.954 119.914 -0.150 0.000 2.540 261 V HA 0.865 4.987 4.120 0.003 0.000 0.302 261 V C -0.584 175.398 176.094 -0.187 0.000 1.035 261 V CA -0.651 61.413 62.300 -0.393 0.000 0.873 261 V CB 1.492 32.657 31.823 -1.097 0.000 0.992 261 V HN 0.682 nan 8.190 nan 0.000 0.428 262 S N 2.618 118.317 115.700 -0.003 0.000 2.568 262 S HA 1.024 5.496 4.470 0.003 0.000 0.293 262 S C -0.214 174.648 174.600 0.437 0.000 1.089 262 S CA -0.245 58.095 58.200 0.234 0.000 0.945 262 S CB 1.833 65.208 63.200 0.292 0.000 1.077 262 S HN 1.883 nan 8.310 nan 0.000 0.485 263 A N 1.072 124.205 122.820 0.521 0.000 2.594 263 A HA 0.758 5.079 4.320 0.003 0.000 0.296 263 A C -1.781 176.060 177.584 0.429 0.000 1.061 263 A CA -0.643 51.718 52.037 0.539 0.000 0.689 263 A CB 1.136 20.425 19.000 0.483 0.000 1.280 263 A HN 0.702 nan 8.150 nan 0.000 0.406 264 V N 1.493 121.622 119.914 0.358 0.000 2.686 264 V HA 0.588 4.709 4.120 0.003 0.000 0.306 264 V C -1.303 174.793 176.094 0.003 0.000 1.065 264 V CA -0.593 61.764 62.300 0.096 0.000 0.894 264 V CB 2.228 34.032 31.823 -0.032 0.000 1.004 264 V HN 0.873 nan 8.190 nan 0.000 0.424 265 D N 4.448 124.822 120.400 -0.044 0.000 2.735 265 D HA 0.343 4.984 4.640 0.003 0.000 0.291 265 D C -0.293 175.876 176.300 -0.219 0.000 1.205 265 D CA -0.071 53.833 54.000 -0.160 0.000 0.777 265 D CB 1.392 42.239 40.800 0.079 0.000 1.234 265 D HN 0.404 nan 8.370 nan 0.000 0.520 266 I N 1.199 121.595 120.570 -0.289 0.000 2.406 266 I HA 0.022 4.194 4.170 0.003 0.000 0.293 266 I C 1.525 177.544 176.117 -0.163 0.000 1.101 266 I CA -0.300 60.902 61.300 -0.163 0.000 1.334 266 I CB 0.732 38.610 38.000 -0.203 0.000 1.421 266 I HN 0.248 nan 8.210 nan 0.000 0.513 267 C N 4.773 124.101 119.300 0.047 0.000 2.485 267 C HA 0.324 4.785 4.460 0.003 0.000 0.277 267 C C 1.368 176.489 174.990 0.219 0.000 1.376 267 C CA 0.655 59.786 59.018 0.188 0.000 1.759 267 C CB -1.264 26.596 27.740 0.201 0.000 1.970 267 C HN 1.074 nan 8.230 nan 0.000 0.509 268 G N -0.576 108.387 108.800 0.273 0.000 2.332 268 G HA2 0.229 4.190 3.960 0.003 0.000 0.265 268 G HA3 0.229 4.190 3.960 0.003 0.000 0.265 268 G C -1.774 173.314 174.900 0.314 0.000 1.329 268 G CA -0.822 44.459 45.100 0.302 0.000 0.949 268 G HN 0.097 nan 8.290 nan 0.000 0.476 269 L N 0.445 121.750 121.223 0.137 0.000 2.307 269 L HA 0.654 4.995 4.340 0.003 0.000 0.284 269 L C -0.551 176.367 176.870 0.079 0.000 1.023 269 L CA -0.756 54.090 54.840 0.009 0.000 0.810 269 L CB 1.875 43.826 42.059 -0.180 0.000 1.231 269 L HN 0.542 nan 8.230 nan 0.000 0.423 270 F N 1.934 121.863 119.950 -0.036 0.000 2.411 270 F HA 0.347 4.875 4.527 0.002 0.000 0.350 270 F C 0.160 175.927 175.800 -0.055 0.000 1.114 270 F CA -0.173 57.810 58.000 -0.028 0.000 1.135 270 F CB 1.185 40.181 39.000 -0.007 0.000 1.120 270 F HN 0.320 nan 8.300 nan 0.000 0.495 271 T N 6.564 120.630 114.554 -0.812 0.000 2.753 271 T HA 0.222 4.573 4.350 0.003 0.000 0.297 271 T C -0.060 174.117 174.700 -0.872 0.000 0.981 271 T CA -0.730 60.998 62.100 -0.619 0.000 0.956 271 T CB 0.118 68.766 68.868 -0.367 0.000 0.936 271 T HN 0.524 nan 8.240 nan 0.000 0.463 272 N N 1.784 120.197 118.700 -0.478 0.000 2.371 272 N HA 0.054 4.796 4.740 0.003 0.000 0.243 272 N C 1.524 176.928 175.510 -0.176 0.000 1.287 272 N CA 0.011 52.923 53.050 -0.231 0.000 0.911 272 N CB 0.745 39.223 38.487 -0.015 0.000 1.142 272 N HN 0.467 nan 8.380 nan 0.000 0.451 273 T N 0.131 114.632 114.554 -0.088 0.000 2.737 273 T HA -0.180 4.171 4.350 0.003 0.000 0.269 273 T C 1.908 176.571 174.700 -0.061 0.000 1.040 273 T CA 1.917 63.977 62.100 -0.067 0.000 1.142 273 T CB -0.264 68.588 68.868 -0.027 0.000 0.861 273 T HN 0.706 nan 8.240 nan 0.000 0.456 274 S N 0.268 115.939 115.700 -0.049 0.000 2.515 274 S HA 0.259 4.731 4.470 0.003 0.000 0.231 274 S C 1.953 176.519 174.600 -0.056 0.000 0.987 274 S CA 0.928 59.104 58.200 -0.041 0.000 0.936 274 S CB -0.339 62.845 63.200 -0.026 0.000 0.766 274 S HN 0.789 nan 8.310 nan 0.000 0.528 275 G N 0.915 109.666 108.800 -0.081 0.000 2.213 275 G HA2 -0.254 3.708 3.960 0.003 0.000 0.236 275 G HA3 -0.254 3.708 3.960 0.003 0.000 0.236 275 G C 0.319 175.161 174.900 -0.097 0.000 0.991 275 G CA 0.208 45.253 45.100 -0.092 0.000 0.629 275 G HN 1.300 nan 8.290 nan 0.000 0.517 276 T N -0.652 113.856 114.554 -0.078 0.000 2.926 276 T HA 0.595 4.947 4.350 0.003 0.000 0.307 276 T C -0.012 174.636 174.700 -0.086 0.000 1.059 276 T CA 0.376 62.434 62.100 -0.069 0.000 1.122 276 T CB 1.812 70.659 68.868 -0.036 0.000 0.972 276 T HN 0.529 nan 8.240 nan 0.000 0.545 277 Q N 1.344 121.084 119.800 -0.099 0.000 2.413 277 Q HA 0.515 4.857 4.340 0.003 0.000 0.276 277 Q C -0.932 175.000 176.000 -0.114 0.000 1.099 277 Q CA -1.042 54.687 55.803 -0.124 0.000 0.814 277 Q CB 2.500 31.120 28.738 -0.198 0.000 1.379 277 Q HN 0.869 nan 8.270 nan 0.000 0.436 278 Q N 0.244 120.004 119.800 -0.067 0.000 2.320 278 Q HA 0.319 4.661 4.340 0.003 0.000 0.272 278 Q C -1.483 174.528 176.000 0.019 0.000 1.023 278 Q CA -0.818 54.955 55.803 -0.051 0.000 0.855 278 Q CB 1.038 29.822 28.738 0.076 0.000 1.367 278 Q HN 0.526 nan 8.270 nan 0.000 0.406 279 W N 1.883 123.236 121.300 0.088 0.000 2.293 279 W HA 0.142 4.804 4.660 0.003 0.000 0.342 279 W C 0.468 177.034 176.519 0.077 0.000 1.274 279 W CA 0.252 57.645 57.345 0.080 0.000 1.290 279 W CB 0.400 29.898 29.460 0.062 0.000 1.176 279 W HN 0.545 nan 8.180 nan 0.000 0.570 280 K N 2.182 122.792 120.400 0.350 0.000 2.221 280 K HA 0.722 5.044 4.320 0.003 0.000 0.258 280 K C -0.157 176.545 176.600 0.170 0.000 0.944 280 K CA -0.466 55.945 56.287 0.207 0.000 0.823 280 K CB 1.336 33.938 32.500 0.169 0.000 1.113 280 K HN 0.507 nan 8.250 nan 0.000 0.431 281 G N 2.798 111.666 108.800 0.114 0.000 2.605 281 G HA2 0.714 4.676 3.960 0.003 0.000 0.296 281 G HA3 0.714 4.676 3.960 0.003 0.000 0.296 281 G C -1.592 173.356 174.900 0.080 0.000 1.304 281 G CA -0.758 44.392 45.100 0.084 0.000 0.941 281 G HN 0.508 nan 8.290 nan 0.000 0.475 282 L N 0.503 121.779 121.223 0.088 0.000 2.371 282 L HA 0.472 4.813 4.340 0.003 0.000 0.262 282 L C -2.325 174.608 176.870 0.105 0.000 1.006 282 L CA -2.098 52.796 54.840 0.090 0.000 0.818 282 L CB 3.151 45.267 42.059 0.095 0.000 1.354 282 L HN 0.306 nan 8.230 nan 0.000 0.415 283 P HA 0.218 nan 4.420 nan 0.000 0.272 283 P C -1.366 176.030 177.300 0.161 0.000 1.240 283 P CA -0.425 62.768 63.100 0.156 0.000 0.791 283 P CB 0.561 32.366 31.700 0.175 0.000 0.978 284 R N 0.881 121.491 120.500 0.183 0.000 2.628 284 R HA 0.441 4.782 4.340 0.003 0.000 0.288 284 R C -1.649 174.671 176.300 0.033 0.000 0.980 284 R CA -0.812 55.322 56.100 0.057 0.000 0.891 284 R CB 0.914 31.206 30.300 -0.014 0.000 1.188 284 R HN 0.494 nan 8.270 nan 0.000 0.450 285 Y N 4.088 124.201 120.300 -0.312 0.000 2.361 285 Y HA 0.548 5.100 4.550 0.002 0.000 0.332 285 Y C -1.616 173.902 175.900 -0.635 0.000 1.101 285 Y CA -0.534 57.279 58.100 -0.480 0.000 1.137 285 Y CB 0.975 39.092 38.460 -0.571 0.000 1.207 285 Y HN 0.493 nan 8.280 nan 0.000 0.463 286 F N 4.519 123.787 119.950 -1.136 0.000 2.551 286 F HA 0.499 5.027 4.527 0.002 0.000 0.316 286 F C -0.583 174.527 175.800 -1.150 0.000 1.089 286 F CA -1.049 56.422 58.000 -0.883 0.000 0.915 286 F CB 2.120 40.842 39.000 -0.463 0.000 1.186 286 F HN 0.330 nan 8.300 nan 0.000 0.456 287 K N 4.128 124.230 120.400 -0.498 0.000 2.690 287 K HA 0.602 4.923 4.320 0.003 0.000 0.243 287 K C -1.902 174.626 176.600 -0.119 0.000 0.982 287 K CA -0.366 55.743 56.287 -0.296 0.000 0.955 287 K CB 0.958 33.369 32.500 -0.148 0.000 1.185 287 K HN 0.616 nan 8.250 nan 0.000 0.467 288 I N 2.332 122.847 120.570 -0.091 0.000 2.441 288 I HA 0.262 4.434 4.170 0.003 0.000 0.295 288 I C -0.029 176.070 176.117 -0.030 0.000 0.994 288 I CA -0.377 60.899 61.300 -0.040 0.000 1.144 288 I CB 2.202 40.177 38.000 -0.042 0.000 1.314 288 I HN 0.397 nan 8.210 nan 0.000 0.445 289 T N 6.879 121.445 114.554 0.021 0.000 2.794 289 T HA 0.752 5.103 4.350 0.003 0.000 0.280 289 T C -0.452 174.298 174.700 0.084 0.000 0.987 289 T CA -0.407 61.736 62.100 0.073 0.000 0.993 289 T CB 0.702 69.653 68.868 0.138 0.000 0.939 289 T HN 0.156 nan 8.240 nan 0.000 0.449 290 L N 3.200 124.466 121.223 0.071 0.000 2.354 290 L HA 0.745 5.087 4.340 0.003 0.000 0.264 290 L C 0.162 177.108 176.870 0.128 0.000 1.008 290 L CA -1.007 53.887 54.840 0.090 0.000 0.819 290 L CB 1.830 43.901 42.059 0.021 0.000 1.339 290 L HN 0.614 nan 8.230 nan 0.000 0.420 291 R N -0.066 120.488 120.500 0.089 0.000 2.854 291 R HA 0.688 5.030 4.340 0.003 0.000 0.271 291 R C -1.255 175.027 176.300 -0.030 0.000 0.994 291 R CA -1.065 54.953 56.100 -0.136 0.000 0.945 291 R CB 1.589 31.598 30.300 -0.485 0.000 1.194 291 R HN 0.364 nan 8.270 nan 0.000 0.476 292 K N 1.612 121.859 120.400 -0.254 0.000 2.297 292 K HA 0.204 4.526 4.320 0.003 0.000 0.286 292 K C -0.390 176.065 176.600 -0.242 0.000 1.053 292 K CA -0.377 55.669 56.287 -0.402 0.000 0.940 292 K CB 1.281 33.473 32.500 -0.513 0.000 1.019 292 K HN 0.435 nan 8.250 nan 0.000 0.475 293 R N 1.607 121.987 120.500 -0.199 0.000 2.562 293 R HA 0.190 4.532 4.340 0.003 0.000 0.298 293 R C -0.760 175.463 176.300 -0.128 0.000 0.961 293 R CA -0.393 55.629 56.100 -0.130 0.000 0.881 293 R CB 1.734 31.986 30.300 -0.080 0.000 1.159 293 R HN 0.545 nan 8.270 nan 0.000 0.450 294 S N 2.432 118.070 115.700 -0.102 0.000 2.548 294 S HA 0.395 4.866 4.470 0.003 0.000 0.277 294 S C -0.685 173.877 174.600 -0.064 0.000 1.315 294 S CA -0.377 57.771 58.200 -0.086 0.000 1.050 294 S CB 0.728 63.885 63.200 -0.071 0.000 0.918 294 S HN 0.363 nan 8.310 nan 0.000 0.497 295 V N 5.235 125.113 119.914 -0.060 0.000 2.876 295 V HA 0.441 4.563 4.120 0.003 0.000 0.312 295 V C -0.065 176.007 176.094 -0.037 0.000 1.085 295 V CA -1.057 61.217 62.300 -0.044 0.000 0.945 295 V CB 2.119 33.917 31.823 -0.042 0.000 1.017 295 V HN 0.870 nan 8.190 nan 0.000 0.428 296 K N 2.826 123.209 120.400 -0.028 0.000 2.350 296 K HA 0.310 4.631 4.320 0.003 0.000 0.279 296 K C -0.356 176.230 176.600 -0.022 0.000 1.027 296 K CA 0.147 56.419 56.287 -0.024 0.000 0.969 296 K CB 0.452 32.940 32.500 -0.020 0.000 0.954 296 K HN 0.750 nan 8.250 nan 0.000 0.474 297 N N 0.000 118.687 118.700 -0.022 0.000 1.763 297 N HA 0.000 4.742 4.740 0.003 0.000 0.220 297 N CA 0.000 53.038 53.050 -0.019 0.000 0.885 297 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667