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 2van_1_A DATA FIRST_RESID 91 DATA SEQUENCE DDTSSSINFL TRVTGIGPSA ARKLVDEGIK TLEDLRKNED KLNHHQRIGL DATA SEQUENCE KYFEDFEKRI PREEMLQMQD IVLNEVKKLD PEYIATVCGS FRRGAESSGD DATA SEQUENCE MDVLLTHPNF TSESSKQPKL LHRVVEQLQK VRFITDTLSK GETKFMGVCQ DATA SEQUENCE LPSXXXXXEY PHRRIDIRLQ PKDQYYCGVL YFTGSDIFNK NMRAHALEKG DATA SEQUENCE FTINEYTIRP LGVTGVAGEP LPVDSEQDIF DYIQWRYREP KDRSE 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 91 D HA 0.000 nan 4.640 nan 0.000 0.175 91 D C 0.000 176.308 176.300 0.013 0.000 2.045 91 D CA 0.000 54.007 54.000 0.012 0.000 0.868 91 D CB 0.000 40.805 40.800 0.009 0.000 0.688 92 D N 0.693 121.097 120.400 0.008 0.000 2.133 92 D HA -0.206 4.434 4.640 -0.001 0.000 0.192 92 D C 1.909 178.216 176.300 0.011 0.000 1.001 92 D CA 2.117 56.120 54.000 0.005 0.000 0.844 92 D CB -0.359 40.441 40.800 -0.000 0.000 0.944 92 D HN 0.276 nan 8.370 nan 0.000 0.447 93 T N 0.102 114.663 114.554 0.013 0.000 2.708 93 T HA -0.141 4.209 4.350 -0.001 0.000 0.266 93 T C 2.173 176.889 174.700 0.027 0.000 1.037 93 T CA 2.199 64.310 62.100 0.017 0.000 1.146 93 T CB -0.150 68.726 68.868 0.014 0.000 0.865 93 T HN 0.002 nan 8.240 nan 0.000 0.435 94 S N 1.551 117.267 115.700 0.026 0.000 2.353 94 S HA -0.150 4.320 4.470 -0.001 0.000 0.222 94 S C 2.478 177.105 174.600 0.046 0.000 1.035 94 S CA 1.856 60.075 58.200 0.032 0.000 1.025 94 S CB -0.763 62.453 63.200 0.027 0.000 0.902 94 S HN 0.869 nan 8.310 nan 0.000 0.440 95 S N 1.596 117.323 115.700 0.044 0.000 2.419 95 S HA -0.065 4.405 4.470 -0.001 0.000 0.235 95 S C 1.872 176.525 174.600 0.090 0.000 1.019 95 S CA 1.338 59.574 58.200 0.059 0.000 0.982 95 S CB -0.520 62.701 63.200 0.035 0.000 0.789 95 S HN 0.357 nan 8.310 nan 0.000 0.490 96 S N 1.706 117.450 115.700 0.072 0.000 2.377 96 S HA 0.239 4.708 4.470 -0.001 0.000 0.223 96 S C 1.733 176.408 174.600 0.124 0.000 1.030 96 S CA 0.954 59.214 58.200 0.099 0.000 0.970 96 S CB -0.419 62.814 63.200 0.055 0.000 0.830 96 S HN 0.510 nan 8.310 nan 0.000 0.473 97 I N 2.164 122.782 120.570 0.080 0.000 2.493 97 I HA -0.147 4.023 4.170 -0.001 0.000 0.254 97 I C 1.917 178.074 176.117 0.068 0.000 1.160 97 I CA 0.722 62.058 61.300 0.061 0.000 1.445 97 I CB -0.285 37.738 38.000 0.040 0.000 1.086 97 I HN 0.243 nan 8.210 nan 0.000 0.433 98 N N 0.576 119.331 118.700 0.093 0.000 2.250 98 N HA -0.148 4.591 4.740 -0.001 0.000 0.181 98 N C 1.763 177.352 175.510 0.133 0.000 1.017 98 N CA 1.091 54.199 53.050 0.096 0.000 0.866 98 N CB -0.318 38.228 38.487 0.099 0.000 0.985 98 N HN 0.254 nan 8.380 nan 0.000 0.429 99 F N 1.815 121.791 119.950 0.044 0.000 2.102 99 F HA -0.085 4.441 4.527 -0.001 0.000 0.298 99 F C 1.908 177.747 175.800 0.066 0.000 1.105 99 F CA 0.848 58.884 58.000 0.060 0.000 1.239 99 F CB -0.431 38.575 39.000 0.011 0.000 0.991 99 F HN -0.146 nan 8.300 nan 0.000 0.474 100 L N 0.685 121.847 121.223 -0.102 0.000 2.012 100 L HA -0.238 4.101 4.340 -0.001 0.000 0.210 100 L C 2.743 179.523 176.870 -0.151 0.000 1.073 100 L CA 2.466 57.191 54.840 -0.192 0.000 0.748 100 L CB -1.715 40.326 42.059 -0.029 0.000 0.891 100 L HN 0.416 nan 8.230 nan 0.000 0.431 101 T N -3.542 110.974 114.554 -0.063 0.000 3.052 101 T HA -0.200 4.150 4.350 -0.001 0.000 0.270 101 T C 1.892 176.578 174.700 -0.024 0.000 1.147 101 T CA 0.852 62.932 62.100 -0.032 0.000 1.089 101 T CB -0.439 68.428 68.868 -0.002 0.000 0.875 101 T HN 0.280 nan 8.240 nan 0.000 0.541 102 R N 0.277 120.749 120.500 -0.047 0.000 2.275 102 R HA 0.232 4.571 4.340 -0.001 0.000 0.199 102 R C 0.005 176.367 176.300 0.103 0.000 0.989 102 R CA -0.028 56.086 56.100 0.023 0.000 1.016 102 R CB 0.150 30.495 30.300 0.074 0.000 0.918 102 R HN 0.301 nan 8.270 nan 0.000 0.473 103 V N 1.586 121.544 119.914 0.073 0.000 2.406 103 V HA 0.029 4.149 4.120 -0.001 0.000 0.272 103 V C 0.569 176.719 176.094 0.092 0.000 1.043 103 V CA -0.282 62.106 62.300 0.146 0.000 0.915 103 V CB 1.405 33.243 31.823 0.025 0.000 0.988 103 V HN 0.091 nan 8.190 nan 0.000 0.466 104 T N 4.362 119.018 114.554 0.171 0.000 2.928 104 T HA 0.403 4.752 4.350 -0.001 0.000 0.305 104 T C 1.264 176.001 174.700 0.061 0.000 1.035 104 T CA 1.290 63.489 62.100 0.164 0.000 1.145 104 T CB 0.159 69.205 68.868 0.297 0.000 0.963 104 T HN 1.440 nan 8.240 nan 0.000 0.545 105 G N 4.204 112.879 108.800 -0.209 0.000 2.279 105 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.223 105 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.223 105 G C 0.308 175.041 174.900 -0.279 0.000 1.015 105 G CA -0.015 44.705 45.100 -0.633 0.000 0.621 105 G HN 0.792 nan 8.290 nan 0.000 0.506 106 I N 3.232 123.721 120.570 -0.135 0.000 2.269 106 I HA 0.460 4.629 4.170 -0.001 0.000 0.293 106 I C 1.456 177.534 176.117 -0.065 0.000 1.106 106 I CA -0.011 61.237 61.300 -0.087 0.000 1.248 106 I CB 0.520 38.481 38.000 -0.064 0.000 1.444 106 I HN 0.228 nan 8.210 nan 0.000 0.497 107 G N 7.301 116.063 108.800 -0.063 0.000 2.653 107 G HA2 0.207 4.166 3.960 -0.001 0.000 0.265 107 G HA3 0.207 4.166 3.960 -0.001 0.000 0.265 107 G C -1.276 173.611 174.900 -0.022 0.000 1.237 107 G CA -0.759 44.318 45.100 -0.039 0.000 0.946 107 G HN 0.378 nan 8.290 nan 0.000 0.522 108 P HA -0.105 nan 4.420 nan 0.000 0.215 108 P C 1.899 179.198 177.300 -0.002 0.000 1.157 108 P CA 1.670 64.769 63.100 -0.002 0.000 0.863 108 P CB 0.074 31.776 31.700 0.004 0.000 0.787 109 S N 0.750 116.448 115.700 -0.003 0.000 2.356 109 S HA -0.111 4.358 4.470 -0.001 0.000 0.223 109 S C 2.356 176.952 174.600 -0.005 0.000 1.032 109 S CA 1.541 59.740 58.200 -0.002 0.000 1.005 109 S CB -1.212 61.987 63.200 -0.002 0.000 0.867 109 S HN 0.234 nan 8.310 nan 0.000 0.449 110 A N 1.464 124.277 122.820 -0.012 0.000 1.972 110 A HA 0.134 4.453 4.320 -0.001 0.000 0.219 110 A C 2.321 179.897 177.584 -0.013 0.000 1.169 110 A CA 1.654 53.682 52.037 -0.016 0.000 0.635 110 A CB -0.964 18.019 19.000 -0.029 0.000 0.810 110 A HN 0.516 nan 8.150 nan 0.000 0.446 111 A N 0.133 122.946 122.820 -0.012 0.000 1.898 111 A HA -0.132 4.188 4.320 -0.001 0.000 0.216 111 A C 2.238 179.825 177.584 0.005 0.000 1.181 111 A CA 1.364 53.398 52.037 -0.005 0.000 0.620 111 A CB -0.442 18.556 19.000 -0.002 0.000 0.819 111 A HN 0.570 nan 8.150 nan 0.000 0.442 112 R N -0.241 120.262 120.500 0.006 0.000 2.073 112 R HA -0.137 4.202 4.340 -0.001 0.000 0.234 112 R C 2.346 178.650 176.300 0.006 0.000 1.134 112 R CA 1.579 57.684 56.100 0.008 0.000 0.952 112 R CB -0.422 29.883 30.300 0.007 0.000 0.850 112 R HN 0.561 nan 8.270 nan 0.000 0.433 113 K N 1.283 121.684 120.400 0.002 0.000 2.103 113 K HA -0.141 4.179 4.320 -0.001 0.000 0.207 113 K C 2.063 178.664 176.600 0.001 0.000 1.048 113 K CA 1.221 57.508 56.287 0.001 0.000 0.930 113 K CB -0.028 32.471 32.500 -0.001 0.000 0.716 113 K HN 0.155 nan 8.250 nan 0.000 0.444 114 L N 0.207 121.430 121.223 0.001 0.000 2.072 114 L HA -0.137 4.202 4.340 -0.001 0.000 0.205 114 L C 2.344 179.218 176.870 0.006 0.000 1.079 114 L CA 0.671 55.512 54.840 0.001 0.000 0.752 114 L CB -0.316 41.743 42.059 -0.001 0.000 0.906 114 L HN 0.008 nan 8.230 nan 0.000 0.436 115 V N -0.306 119.615 119.914 0.012 0.000 2.427 115 V HA -0.269 3.851 4.120 -0.001 0.000 0.248 115 V C 2.124 178.223 176.094 0.008 0.000 1.051 115 V CA 1.839 64.147 62.300 0.015 0.000 1.048 115 V CB -0.528 31.307 31.823 0.021 0.000 0.666 115 V HN 0.438 nan 8.190 nan 0.000 0.456 116 D N 0.325 120.728 120.400 0.006 0.000 2.309 116 D HA -0.160 4.479 4.640 -0.001 0.000 0.212 116 D C 1.900 178.201 176.300 0.002 0.000 0.968 116 D CA 1.023 55.026 54.000 0.004 0.000 0.882 116 D CB 0.004 40.806 40.800 0.004 0.000 0.918 116 D HN 0.604 nan 8.370 nan 0.000 0.503 117 E N -1.621 118.580 120.200 0.001 0.000 2.481 117 E HA 0.294 4.643 4.350 -0.001 0.000 0.198 117 E C 1.148 177.747 176.600 -0.002 0.000 1.027 117 E CA 0.382 56.781 56.400 -0.001 0.000 0.900 117 E CB 0.774 30.473 29.700 -0.002 0.000 0.993 117 E HN 0.258 nan 8.360 nan 0.000 0.482 118 G N 2.273 111.072 108.800 -0.001 0.000 2.179 118 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.220 118 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.220 118 G C 0.259 175.157 174.900 -0.005 0.000 0.990 118 G CA 0.078 45.175 45.100 -0.004 0.000 0.646 118 G HN 0.324 nan 8.290 nan 0.000 0.517 119 I N -1.940 118.630 120.570 0.000 0.000 2.330 119 I HA 0.773 4.943 4.170 -0.001 0.000 0.289 119 I C 0.536 176.664 176.117 0.019 0.000 1.001 119 I CA -1.036 60.266 61.300 0.003 0.000 1.193 119 I CB 1.324 39.325 38.000 0.002 0.000 1.345 119 I HN 0.001 nan 8.210 nan 0.000 0.461 120 K N 3.105 123.514 120.400 0.015 0.000 2.424 120 K HA 0.159 4.479 4.320 -0.001 0.000 0.200 120 K C 0.832 177.452 176.600 0.034 0.000 1.279 120 K CA 0.371 56.678 56.287 0.034 0.000 0.918 120 K CB 0.459 32.957 32.500 -0.003 0.000 1.287 120 K HN 0.817 nan 8.250 nan 0.000 0.502 121 T N -0.690 113.831 114.554 -0.055 0.000 2.824 121 T HA 0.171 4.521 4.350 -0.001 0.000 0.277 121 T C 1.097 175.777 174.700 -0.033 0.000 0.975 121 T CA -0.706 61.284 62.100 -0.184 0.000 0.966 121 T CB 0.993 69.739 68.868 -0.203 0.000 1.054 121 T HN -0.052 nan 8.240 nan 0.000 0.533 122 L N 0.457 121.610 121.223 -0.116 0.000 2.093 122 L HA 0.049 4.388 4.340 -0.001 0.000 0.208 122 L C 2.594 179.433 176.870 -0.052 0.000 1.085 122 L CA 1.715 56.555 54.840 -0.001 0.000 0.755 122 L CB -1.044 40.971 42.059 -0.073 0.000 0.904 122 L HN 0.828 nan 8.230 nan 0.000 0.435 123 E N -0.553 119.602 120.200 -0.075 0.000 2.031 123 E HA -0.222 4.127 4.350 -0.001 0.000 0.193 123 E C 1.776 178.349 176.600 -0.045 0.000 0.994 123 E CA 1.390 57.754 56.400 -0.060 0.000 0.800 123 E CB -0.208 29.453 29.700 -0.063 0.000 0.752 123 E HN 0.549 nan 8.360 nan 0.000 0.447 124 D N 1.076 121.452 120.400 -0.041 0.000 2.106 124 D HA -0.199 4.440 4.640 -0.001 0.000 0.191 124 D C 2.200 178.486 176.300 -0.024 0.000 0.997 124 D CA 0.999 54.982 54.000 -0.028 0.000 0.834 124 D CB -0.493 40.295 40.800 -0.019 0.000 0.956 124 D HN 0.138 nan 8.370 nan 0.000 0.448 125 L N 0.429 121.641 121.223 -0.017 0.000 1.990 125 L HA -0.192 4.148 4.340 -0.001 0.000 0.213 125 L C 2.640 179.484 176.870 -0.044 0.000 1.072 125 L CA 1.403 56.226 54.840 -0.029 0.000 0.755 125 L CB -0.344 41.692 42.059 -0.038 0.000 0.889 125 L HN -0.033 nan 8.230 nan 0.000 0.432 126 R N -0.009 120.459 120.500 -0.052 0.000 2.241 126 R HA -0.136 4.203 4.340 -0.001 0.000 0.224 126 R C 1.647 177.918 176.300 -0.047 0.000 1.101 126 R CA 0.871 56.936 56.100 -0.058 0.000 0.995 126 R CB -0.106 30.158 30.300 -0.061 0.000 0.870 126 R HN 0.396 nan 8.270 nan 0.000 0.463 127 K N -0.293 120.083 120.400 -0.039 0.000 2.358 127 K HA 0.084 4.403 4.320 -0.001 0.000 0.197 127 K C -0.133 176.450 176.600 -0.028 0.000 1.025 127 K CA 0.159 56.426 56.287 -0.032 0.000 1.104 127 K CB 0.534 33.016 32.500 -0.029 0.000 0.855 127 K HN 0.056 nan 8.250 nan 0.000 0.531 128 N N 0.666 119.349 118.700 -0.030 0.000 2.622 128 N HA 0.067 4.807 4.740 -0.001 0.000 0.304 128 N C -0.304 175.190 175.510 -0.027 0.000 1.844 128 N CA -0.062 52.973 53.050 -0.024 0.000 0.886 128 N CB 0.932 39.408 38.487 -0.020 0.000 1.366 128 N HN 0.064 nan 8.380 nan 0.000 0.491 129 E N 0.498 120.679 120.200 -0.032 0.000 2.153 129 E HA -0.199 4.151 4.350 -0.001 0.000 0.194 129 E C 0.954 177.541 176.600 -0.021 0.000 0.988 129 E CA 1.106 57.484 56.400 -0.035 0.000 0.811 129 E CB 0.052 29.725 29.700 -0.045 0.000 0.746 129 E HN 0.560 nan 8.360 nan 0.000 0.466 130 D N 0.906 121.297 120.400 -0.016 0.000 2.351 130 D HA -0.178 4.462 4.640 -0.001 0.000 0.216 130 D C 1.264 177.561 176.300 -0.005 0.000 0.968 130 D CA 0.811 54.807 54.000 -0.007 0.000 0.899 130 D CB -0.003 40.793 40.800 -0.007 0.000 0.907 130 D HN 0.013 nan 8.370 nan 0.000 0.514 131 K N -0.292 120.103 120.400 -0.009 0.000 2.367 131 K HA 0.311 4.631 4.320 -0.001 0.000 0.194 131 K C 0.424 177.020 176.600 -0.007 0.000 1.027 131 K CA 0.040 56.323 56.287 -0.007 0.000 1.075 131 K CB 0.455 32.949 32.500 -0.010 0.000 0.845 131 K HN 0.202 nan 8.250 nan 0.000 0.529 132 L N 1.491 122.709 121.223 -0.008 0.000 2.334 132 L HA 0.374 4.714 4.340 -0.001 0.000 0.272 132 L C 0.113 176.990 176.870 0.012 0.000 1.020 132 L CA -1.375 53.460 54.840 -0.007 0.000 0.812 132 L CB 1.249 43.295 42.059 -0.021 0.000 1.264 132 L HN 0.062 nan 8.230 nan 0.000 0.439 133 N N -1.127 117.587 118.700 0.024 0.000 2.364 133 N HA -0.009 4.731 4.740 -0.001 0.000 0.264 133 N C 0.738 176.306 175.510 0.097 0.000 1.263 133 N CA -0.212 52.876 53.050 0.064 0.000 0.959 133 N CB 0.195 38.722 38.487 0.068 0.000 1.204 133 N HN 0.618 nan 8.380 nan 0.000 0.550 134 H N -1.381 117.718 119.070 0.048 0.000 2.319 134 H HA -0.207 4.349 4.556 -0.001 0.000 0.297 134 H C 1.928 177.318 175.328 0.102 0.000 1.097 134 H CA 2.494 58.575 56.048 0.054 0.000 1.285 134 H CB -0.405 29.382 29.762 0.042 0.000 1.368 134 H HN 0.813 nan 8.280 nan 0.000 0.495 135 H N -0.425 118.679 119.070 0.057 0.000 2.290 135 H HA -0.165 4.391 4.556 -0.000 0.000 0.298 135 H C 2.269 177.580 175.328 -0.029 0.000 1.087 135 H CA 1.687 57.741 56.048 0.010 0.000 1.291 135 H CB 0.169 29.958 29.762 0.045 0.000 1.369 135 H HN 0.531 nan 8.280 nan 0.000 0.492 136 Q N 0.062 119.940 119.800 0.130 0.000 2.084 136 Q HA -0.181 4.159 4.340 -0.001 0.000 0.202 136 Q C 2.533 178.536 176.000 0.005 0.000 0.978 136 Q CA 1.366 57.191 55.803 0.036 0.000 0.844 136 Q CB -0.116 28.607 28.738 -0.026 0.000 0.898 136 Q HN 0.430 nan 8.270 nan 0.000 0.426 137 R N 0.573 121.045 120.500 -0.046 0.000 2.081 137 R HA -0.144 4.196 4.340 -0.001 0.000 0.235 137 R C 1.999 178.197 176.300 -0.169 0.000 1.131 137 R CA 1.179 57.212 56.100 -0.110 0.000 0.960 137 R CB -0.002 30.221 30.300 -0.128 0.000 0.856 137 R HN 0.207 nan 8.270 nan 0.000 0.436 138 I N 0.310 120.766 120.570 -0.191 0.000 2.439 138 I HA -0.084 4.086 4.170 -0.001 0.000 0.251 138 I C 2.379 178.447 176.117 -0.082 0.000 1.139 138 I CA 1.347 62.532 61.300 -0.190 0.000 1.438 138 I CB -1.564 36.362 38.000 -0.124 0.000 1.085 138 I HN 0.360 nan 8.210 nan 0.000 0.427 139 G N 1.116 109.958 108.800 0.071 0.000 2.422 139 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.218 139 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.218 139 G C 1.736 176.653 174.900 0.028 0.000 1.146 139 G CA 0.506 45.707 45.100 0.169 0.000 0.769 139 G HN 0.332 nan 8.290 nan 0.000 0.547 140 L N 0.736 121.938 121.223 -0.034 0.000 2.056 140 L HA 0.155 4.494 4.340 -0.001 0.000 0.207 140 L C 2.600 179.379 176.870 -0.151 0.000 1.078 140 L CA 2.328 57.135 54.840 -0.055 0.000 0.749 140 L CB -0.553 41.450 42.059 -0.093 0.000 0.901 140 L HN 0.226 nan 8.230 nan 0.000 0.433 141 K N -1.210 118.992 120.400 -0.329 0.000 2.063 141 K HA -0.225 4.095 4.320 -0.001 0.000 0.208 141 K C 0.657 176.840 176.600 -0.695 0.000 1.048 141 K CA 1.862 57.803 56.287 -0.576 0.000 0.928 141 K CB -0.202 31.775 32.500 -0.871 0.000 0.713 141 K HN 0.435 nan 8.250 nan 0.000 0.442 142 Y N -0.413 119.614 120.300 -0.454 0.000 2.708 142 Y HA 0.121 4.671 4.550 -0.000 0.000 0.287 142 Y C 0.910 176.442 175.900 -0.613 0.000 1.145 142 Y CA -1.036 56.638 58.100 -0.710 0.000 1.249 142 Y CB -0.441 37.180 38.460 -1.399 0.000 1.152 142 Y HN 0.047 nan 8.280 nan 0.000 0.532 143 F N 1.623 121.410 119.950 -0.271 0.000 2.043 143 F HA -0.315 4.212 4.527 0.000 0.000 0.297 143 F C 1.744 177.537 175.800 -0.012 0.000 1.118 143 F CA 2.254 60.187 58.000 -0.111 0.000 1.202 143 F CB 0.072 39.033 39.000 -0.065 0.000 0.965 143 F HN 0.106 nan 8.300 nan 0.000 0.482 144 E N 0.255 120.482 120.200 0.044 0.000 2.031 144 E HA -0.206 4.143 4.350 -0.001 0.000 0.193 144 E C 1.937 178.524 176.600 -0.021 0.000 0.994 144 E CA 1.634 58.033 56.400 -0.001 0.000 0.800 144 E CB -0.604 29.171 29.700 0.124 0.000 0.752 144 E HN 0.387 nan 8.360 nan 0.000 0.447 145 D N -0.197 120.221 120.400 0.031 0.000 2.158 145 D HA -0.152 4.487 4.640 -0.001 0.000 0.197 145 D C 1.249 177.687 176.300 0.230 0.000 0.995 145 D CA 0.826 54.895 54.000 0.114 0.000 0.846 145 D CB -0.182 40.705 40.800 0.144 0.000 0.941 145 D HN 0.118 nan 8.370 nan 0.000 0.456 146 F N 0.975 120.900 119.950 -0.042 0.000 2.771 146 F HA 0.051 4.578 4.527 -0.001 0.000 0.299 146 F C 1.688 177.401 175.800 -0.145 0.000 1.177 146 F CA 0.368 58.317 58.000 -0.085 0.000 1.450 146 F CB -0.427 38.530 39.000 -0.073 0.000 1.114 146 F HN 0.065 nan 8.300 nan 0.000 0.587 147 E N -0.191 120.004 120.200 -0.008 0.000 2.501 147 E HA 0.054 4.404 4.350 -0.001 0.000 0.201 147 E C 0.285 176.876 176.600 -0.014 0.000 1.016 147 E CA 0.018 56.371 56.400 -0.077 0.000 0.920 147 E CB 0.454 30.035 29.700 -0.198 0.000 1.023 147 E HN 0.264 nan 8.360 nan 0.000 0.474 148 K N 1.398 121.815 120.400 0.028 0.000 2.138 148 K HA 0.330 4.649 4.320 -0.001 0.000 0.263 148 K C 0.127 176.747 176.600 0.033 0.000 0.965 148 K CA -0.781 55.529 56.287 0.037 0.000 0.868 148 K CB 1.509 34.044 32.500 0.059 0.000 1.083 148 K HN -0.208 nan 8.250 nan 0.000 0.443 149 R N 1.689 122.206 120.500 0.028 0.000 2.560 149 R HA 0.353 4.692 4.340 -0.001 0.000 0.270 149 R C 0.187 176.507 176.300 0.032 0.000 1.074 149 R CA -0.346 55.769 56.100 0.024 0.000 1.140 149 R CB 0.307 30.621 30.300 0.025 0.000 1.073 149 R HN 0.566 nan 8.270 nan 0.000 0.527 150 I N 3.413 123.999 120.570 0.026 0.000 2.339 150 I HA 0.256 4.426 4.170 -0.001 0.000 0.290 150 I C -2.085 174.058 176.117 0.044 0.000 0.994 150 I CA -2.361 58.956 61.300 0.029 0.000 1.191 150 I CB 1.748 39.747 38.000 -0.001 0.000 1.343 150 I HN 0.126 nan 8.210 nan 0.000 0.458 151 P HA 0.136 nan 4.420 nan 0.000 0.271 151 P C 0.521 177.867 177.300 0.077 0.000 1.216 151 P CA -0.401 62.738 63.100 0.064 0.000 0.776 151 P CB 0.779 32.521 31.700 0.070 0.000 0.881 152 R N 2.855 123.416 120.500 0.102 0.000 2.117 152 R HA -0.238 4.102 4.340 -0.001 0.000 0.243 152 R C 1.830 178.216 176.300 0.143 0.000 1.143 152 R CA 1.802 58.002 56.100 0.167 0.000 0.968 152 R CB -0.271 30.114 30.300 0.140 0.000 0.863 152 R HN 0.540 nan 8.270 nan 0.000 0.444 153 E N 0.212 120.466 120.200 0.090 0.000 2.118 153 E HA -0.237 4.113 4.350 -0.001 0.000 0.195 153 E C 1.568 178.191 176.600 0.037 0.000 0.992 153 E CA 1.627 58.068 56.400 0.068 0.000 0.804 153 E CB 0.086 29.822 29.700 0.060 0.000 0.741 153 E HN 0.496 nan 8.360 nan 0.000 0.458 154 E N -0.498 119.716 120.200 0.023 0.000 2.072 154 E HA -0.143 4.206 4.350 -0.001 0.000 0.190 154 E C 2.144 178.693 176.600 -0.085 0.000 0.982 154 E CA 0.755 57.126 56.400 -0.048 0.000 0.803 154 E CB 0.023 29.702 29.700 -0.035 0.000 0.755 154 E HN 0.278 nan 8.360 nan 0.000 0.453 155 M N 0.469 120.025 119.600 -0.072 0.000 2.108 155 M HA -0.175 4.304 4.480 -0.001 0.000 0.261 155 M C 2.304 178.442 176.300 -0.270 0.000 1.066 155 M CA 1.399 56.553 55.300 -0.243 0.000 1.107 155 M CB -0.810 31.602 32.600 -0.314 0.000 1.356 155 M HN 0.185 nan 8.290 nan 0.000 0.406 156 L N -0.539 120.672 121.223 -0.019 0.000 2.083 156 L HA -0.246 4.094 4.340 -0.001 0.000 0.209 156 L C 2.509 179.348 176.870 -0.050 0.000 1.083 156 L CA 1.210 56.085 54.840 0.057 0.000 0.752 156 L CB -0.604 41.533 42.059 0.131 0.000 0.899 156 L HN 0.404 nan 8.230 nan 0.000 0.433 157 Q N -0.704 119.044 119.800 -0.088 0.000 2.123 157 Q HA -0.142 4.198 4.340 -0.001 0.000 0.199 157 Q C 2.272 178.139 176.000 -0.221 0.000 0.966 157 Q CA 1.229 56.950 55.803 -0.136 0.000 0.845 157 Q CB -0.106 28.545 28.738 -0.145 0.000 0.907 157 Q HN 0.519 nan 8.270 nan 0.000 0.439 158 M N 0.424 119.892 119.600 -0.220 0.000 2.132 158 M HA -0.218 4.262 4.480 -0.001 0.000 0.263 158 M C 2.376 178.480 176.300 -0.327 0.000 1.065 158 M CA 1.524 56.658 55.300 -0.277 0.000 1.122 158 M CB -0.216 32.353 32.600 -0.053 0.000 1.365 158 M HN 0.203 nan 8.290 nan 0.000 0.411 159 Q N 0.786 120.436 119.800 -0.250 0.000 2.061 159 Q HA -0.243 4.097 4.340 -0.001 0.000 0.204 159 Q C 1.462 177.365 176.000 -0.161 0.000 0.984 159 Q CA 1.919 57.609 55.803 -0.189 0.000 0.846 159 Q CB -0.053 28.615 28.738 -0.116 0.000 0.902 159 Q HN 0.428 nan 8.270 nan 0.000 0.421 160 D N 0.353 120.664 120.400 -0.149 0.000 2.123 160 D HA -0.177 4.463 4.640 -0.001 0.000 0.196 160 D C 1.973 178.157 176.300 -0.194 0.000 0.992 160 D CA 1.338 55.259 54.000 -0.133 0.000 0.833 160 D CB -0.197 40.538 40.800 -0.109 0.000 0.954 160 D HN 0.393 nan 8.370 nan 0.000 0.455 161 I N 0.519 120.898 120.570 -0.318 0.000 2.179 161 I HA -0.242 3.927 4.170 -0.001 0.000 0.242 161 I C 2.512 178.417 176.117 -0.353 0.000 1.088 161 I CA 0.672 61.725 61.300 -0.411 0.000 1.357 161 I CB -0.251 37.282 38.000 -0.778 0.000 1.051 161 I HN -0.103 nan 8.210 nan 0.000 0.409 162 V N 1.246 120.943 119.914 -0.363 0.000 2.237 162 V HA -0.287 3.832 4.120 -0.001 0.000 0.245 162 V C 2.412 178.420 176.094 -0.144 0.000 1.046 162 V CA 1.819 63.991 62.300 -0.214 0.000 1.007 162 V CB -0.568 31.171 31.823 -0.141 0.000 0.638 162 V HN 0.357 nan 8.190 nan 0.000 0.445 163 L N 0.339 121.493 121.223 -0.114 0.000 2.079 163 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 163 L C 2.460 179.291 176.870 -0.065 0.000 1.081 163 L CA 2.134 56.934 54.840 -0.067 0.000 0.752 163 L CB -0.840 41.199 42.059 -0.033 0.000 0.896 163 L HN 0.465 nan 8.230 nan 0.000 0.433 164 N N -0.028 118.622 118.700 -0.084 0.000 2.106 164 N HA -0.194 4.545 4.740 -0.001 0.000 0.188 164 N C 1.804 177.276 175.510 -0.063 0.000 1.029 164 N CA 1.244 54.254 53.050 -0.066 0.000 0.848 164 N CB 0.075 38.515 38.487 -0.078 0.000 1.007 164 N HN 0.140 nan 8.380 nan 0.000 0.423 165 E N 0.080 120.226 120.200 -0.089 0.000 2.077 165 E HA -0.086 4.263 4.350 -0.001 0.000 0.193 165 E C 2.140 178.700 176.600 -0.068 0.000 0.989 165 E CA 0.621 56.975 56.400 -0.075 0.000 0.800 165 E CB -0.589 29.056 29.700 -0.092 0.000 0.746 165 E HN 0.234 nan 8.360 nan 0.000 0.452 166 V N 1.755 121.609 119.914 -0.101 0.000 2.295 166 V HA -0.261 3.859 4.120 -0.001 0.000 0.246 166 V C 2.564 178.662 176.094 0.008 0.000 1.049 166 V CA 2.013 64.232 62.300 -0.135 0.000 1.024 166 V CB -0.466 31.240 31.823 -0.196 0.000 0.648 166 V HN 0.251 nan 8.190 nan 0.000 0.447 167 K N 0.118 120.527 120.400 0.015 0.000 2.103 167 K HA -0.236 4.083 4.320 -0.001 0.000 0.207 167 K C 2.175 178.810 176.600 0.059 0.000 1.048 167 K CA 1.640 57.958 56.287 0.051 0.000 0.930 167 K CB -0.105 32.407 32.500 0.021 0.000 0.716 167 K HN 0.423 nan 8.250 nan 0.000 0.444 168 K N 0.431 120.852 120.400 0.034 0.000 2.097 168 K HA -0.062 4.258 4.320 -0.001 0.000 0.205 168 K C 2.106 178.743 176.600 0.062 0.000 1.050 168 K CA 1.084 57.391 56.287 0.034 0.000 0.938 168 K CB -0.040 32.466 32.500 0.011 0.000 0.718 168 K HN 0.165 nan 8.250 nan 0.000 0.442 169 L N 0.260 121.539 121.223 0.095 0.000 2.046 169 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 169 L C 0.527 177.506 176.870 0.181 0.000 1.077 169 L CA 0.815 55.743 54.840 0.148 0.000 0.747 169 L CB -0.111 42.072 42.059 0.207 0.000 0.896 169 L HN 0.222 nan 8.230 nan 0.000 0.432 170 D N -2.567 117.977 120.400 0.240 0.000 2.521 170 D HA 0.123 4.763 4.640 -0.001 0.000 0.195 170 D C -2.318 174.070 176.300 0.146 0.000 1.286 170 D CA -1.073 53.015 54.000 0.147 0.000 0.854 170 D CB 1.612 42.438 40.800 0.044 0.000 1.723 170 D HN -0.297 nan 8.370 nan 0.000 0.550 171 P HA -0.052 nan 4.420 nan 0.000 0.222 171 P C 0.956 178.248 177.300 -0.012 0.000 1.147 171 P CA 0.696 63.818 63.100 0.036 0.000 0.790 171 P CB 0.464 32.172 31.700 0.014 0.000 0.780 172 E N -1.735 118.407 120.200 -0.097 0.000 2.347 172 E HA -0.084 4.266 4.350 -0.001 0.000 0.196 172 E C 0.267 176.655 176.600 -0.353 0.000 1.008 172 E CA 0.459 56.692 56.400 -0.278 0.000 0.852 172 E CB -0.415 29.004 29.700 -0.468 0.000 0.783 172 E HN 0.352 nan 8.360 nan 0.000 0.505 173 Y N 0.469 120.646 120.300 -0.206 0.000 2.578 173 Y HA 0.035 4.584 4.550 -0.001 0.000 0.339 173 Y C 0.879 176.700 175.900 -0.132 0.000 1.231 173 Y CA 0.447 58.475 58.100 -0.120 0.000 1.461 173 Y CB 0.389 38.853 38.460 0.006 0.000 1.323 173 Y HN -0.154 nan 8.280 nan 0.000 0.590 174 I N 3.034 123.624 120.570 0.034 0.000 2.447 174 I HA 0.572 4.742 4.170 -0.001 0.000 0.287 174 I C -0.676 175.434 176.117 -0.013 0.000 1.023 174 I CA -0.784 60.481 61.300 -0.058 0.000 1.083 174 I CB 1.467 39.313 38.000 -0.257 0.000 1.245 174 I HN 0.603 nan 8.210 nan 0.000 0.434 175 A N 4.156 127.024 122.820 0.080 0.000 2.356 175 A HA 0.884 5.204 4.320 -0.001 0.000 0.310 175 A C -0.606 177.080 177.584 0.171 0.000 1.075 175 A CA -0.464 51.641 52.037 0.114 0.000 0.746 175 A CB 1.448 20.457 19.000 0.014 0.000 1.221 175 A HN 0.590 nan 8.150 nan 0.000 0.443 176 T N 1.779 116.456 114.554 0.206 0.000 2.881 176 T HA 0.436 4.785 4.350 -0.001 0.000 0.291 176 T C -0.579 174.190 174.700 0.114 0.000 0.990 176 T CA -0.384 61.817 62.100 0.167 0.000 0.976 176 T CB 1.325 70.293 68.868 0.167 0.000 0.970 176 T HN 0.475 nan 8.240 nan 0.000 0.438 177 V N 3.428 123.418 119.914 0.126 0.000 2.427 177 V HA 0.222 4.342 4.120 -0.001 0.000 0.268 177 V C 0.638 176.849 176.094 0.195 0.000 1.046 177 V CA -0.313 62.054 62.300 0.112 0.000 0.970 177 V CB -0.156 31.705 31.823 0.064 0.000 1.001 177 V HN 1.084 nan 8.190 nan 0.000 0.476 178 C N 3.291 122.674 119.300 0.139 0.000 2.511 178 C HA 0.960 5.419 4.460 -0.001 0.000 0.221 178 C C 1.276 176.366 174.990 0.167 0.000 2.963 178 C CA 0.291 59.402 59.018 0.154 0.000 1.934 178 C CB 0.098 27.921 27.740 0.138 0.000 2.827 178 C HN 1.288 nan 8.230 nan 0.000 0.360 179 G N 0.625 109.501 108.800 0.126 0.000 2.750 179 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.228 179 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.228 179 G C 0.740 175.696 174.900 0.094 0.000 1.367 179 G CA 0.580 45.740 45.100 0.100 0.000 0.871 179 G HN 1.556 nan 8.290 nan 0.000 0.560 180 S N -1.029 114.716 115.700 0.075 0.000 2.440 180 S HA -0.109 4.360 4.470 -0.001 0.000 0.238 180 S C 2.087 176.723 174.600 0.060 0.000 1.010 180 S CA 2.104 60.331 58.200 0.045 0.000 0.972 180 S CB -0.307 62.915 63.200 0.037 0.000 0.774 180 S HN 1.551 nan 8.310 nan 0.000 0.501 181 F N 2.847 122.790 119.950 -0.012 0.000 2.171 181 F HA -0.002 4.524 4.527 -0.001 0.000 0.300 181 F C 2.556 178.350 175.800 -0.010 0.000 1.090 181 F CA 1.546 59.540 58.000 -0.010 0.000 1.293 181 F CB -0.263 38.733 39.000 -0.006 0.000 1.013 181 F HN 0.121 nan 8.300 nan 0.000 0.486 182 R N 0.504 120.982 120.500 -0.036 0.000 2.189 182 R HA -0.027 4.312 4.340 -0.001 0.000 0.223 182 R C 1.886 178.074 176.300 -0.187 0.000 1.092 182 R CA 0.930 56.948 56.100 -0.136 0.000 0.989 182 R CB -0.146 30.186 30.300 0.054 0.000 0.876 182 R HN 0.272 nan 8.270 nan 0.000 0.457 183 R N -0.821 119.591 120.500 -0.147 0.000 2.310 183 R HA 0.109 4.449 4.340 -0.001 0.000 0.202 183 R C 0.664 176.860 176.300 -0.174 0.000 0.933 183 R CA 0.647 56.657 56.100 -0.150 0.000 1.054 183 R CB 0.634 30.865 30.300 -0.115 0.000 0.985 183 R HN 0.457 nan 8.270 nan 0.000 0.489 184 G N 0.689 109.340 108.800 -0.248 0.000 2.141 184 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.231 184 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.231 184 G C 0.286 175.095 174.900 -0.151 0.000 0.984 184 G CA -0.077 44.883 45.100 -0.233 0.000 0.660 184 G HN 0.508 nan 8.290 nan 0.000 0.525 185 A N 0.107 122.864 122.820 -0.106 0.000 2.561 185 A HA 0.489 4.809 4.320 -0.001 0.000 0.234 185 A C 1.320 178.907 177.584 0.005 0.000 1.055 185 A CA 0.957 52.977 52.037 -0.027 0.000 0.756 185 A CB 0.304 19.315 19.000 0.019 0.000 0.986 185 A HN 0.291 nan 8.150 nan 0.000 0.505 186 E N 0.231 120.438 120.200 0.012 0.000 2.482 186 E HA 0.022 4.372 4.350 -0.001 0.000 0.196 186 E C 0.311 176.944 176.600 0.056 0.000 1.047 186 E CA 1.073 57.490 56.400 0.029 0.000 0.869 186 E CB -0.132 29.577 29.700 0.015 0.000 0.836 186 E HN 0.772 nan 8.360 nan 0.000 0.520 187 S N -1.496 114.242 115.700 0.064 0.000 2.552 187 S HA 0.618 5.087 4.470 -0.001 0.000 0.272 187 S C -0.519 174.125 174.600 0.073 0.000 1.150 187 S CA -0.858 57.382 58.200 0.067 0.000 0.849 187 S CB 2.217 65.444 63.200 0.044 0.000 1.113 187 S HN -0.118 nan 8.310 nan 0.000 0.458 188 S N -0.257 115.480 115.700 0.061 0.000 2.667 188 S HA 0.796 5.265 4.470 -0.001 0.000 0.292 188 S C 0.778 175.384 174.600 0.009 0.000 1.126 188 S CA -0.443 57.785 58.200 0.046 0.000 0.881 188 S CB 1.595 64.826 63.200 0.053 0.000 1.132 188 S HN 1.212 nan 8.310 nan 0.000 0.492 189 G N 0.197 108.992 108.800 -0.010 0.000 2.833 189 G HA2 0.348 4.308 3.960 -0.001 0.000 0.210 189 G HA3 0.348 4.308 3.960 -0.001 0.000 0.210 189 G C -0.168 174.685 174.900 -0.079 0.000 1.139 189 G CA 0.133 45.212 45.100 -0.036 0.000 0.771 189 G HN 0.763 nan 8.290 nan 0.000 0.535 190 D N -1.709 118.644 120.400 -0.078 0.000 2.738 190 D HA 0.224 4.864 4.640 -0.001 0.000 0.308 190 D C -1.080 175.162 176.300 -0.097 0.000 1.311 190 D CA -0.758 53.171 54.000 -0.118 0.000 0.799 190 D CB 0.773 41.487 40.800 -0.143 0.000 1.332 190 D HN -0.017 nan 8.370 nan 0.000 0.441 191 M N 0.974 120.509 119.600 -0.108 0.000 2.181 191 M HA 0.337 4.817 4.480 -0.001 0.000 0.323 191 M C -1.731 174.526 176.300 -0.073 0.000 1.004 191 M CA -0.505 54.735 55.300 -0.100 0.000 0.941 191 M CB 1.348 33.891 32.600 -0.095 0.000 1.579 191 M HN 0.311 nan 8.290 nan 0.000 0.427 192 D N 4.575 124.940 120.400 -0.058 0.000 2.414 192 D HA 0.433 5.073 4.640 -0.001 0.000 0.232 192 D C -1.507 174.762 176.300 -0.051 0.000 1.070 192 D CA -0.173 53.789 54.000 -0.063 0.000 0.839 192 D CB 1.520 42.286 40.800 -0.056 0.000 1.079 192 D HN 0.396 nan 8.370 nan 0.000 0.521 193 V N 4.861 124.745 119.914 -0.050 0.000 2.384 193 V HA 0.319 4.439 4.120 -0.001 0.000 0.287 193 V C -0.069 176.010 176.094 -0.024 0.000 1.020 193 V CA -0.908 61.380 62.300 -0.019 0.000 0.850 193 V CB 1.651 33.474 31.823 -0.000 0.000 0.987 193 V HN 0.479 nan 8.190 nan 0.000 0.436 194 L N 5.704 126.937 121.223 0.016 0.000 2.264 194 L HA 0.543 4.883 4.340 -0.001 0.000 0.289 194 L C -0.396 176.645 176.870 0.286 0.000 1.044 194 L CA -0.040 54.847 54.840 0.078 0.000 0.807 194 L CB 1.293 43.339 42.059 -0.022 0.000 1.192 194 L HN 0.560 nan 8.230 nan 0.000 0.425 195 L N 3.800 125.184 121.223 0.269 0.000 2.362 195 L HA 0.766 5.106 4.340 -0.001 0.000 0.271 195 L C -0.238 176.739 176.870 0.178 0.000 1.002 195 L CA 0.281 55.235 54.840 0.191 0.000 0.818 195 L CB 2.251 44.340 42.059 0.051 0.000 1.298 195 L HN 0.646 nan 8.230 nan 0.000 0.420 196 T N 2.158 116.688 114.554 -0.039 0.000 2.762 196 T HA 0.507 4.857 4.350 -0.001 0.000 0.301 196 T C -2.135 172.610 174.700 0.075 0.000 1.299 196 T CA -0.421 61.649 62.100 -0.050 0.000 1.005 196 T CB 0.857 69.430 68.868 -0.491 0.000 1.377 196 T HN 0.786 nan 8.240 nan 0.000 0.504 197 H N 1.397 120.476 119.070 0.015 0.000 3.086 197 H HA 0.333 4.888 4.556 -0.001 0.000 0.353 197 H C -2.336 172.989 175.328 -0.005 0.000 1.134 197 H CA -1.482 54.544 56.048 -0.037 0.000 1.248 197 H CB 2.695 32.383 29.762 -0.123 0.000 1.878 197 H HN 0.364 nan 8.280 nan 0.000 0.527 198 P HA -0.154 nan 4.420 nan 0.000 0.218 198 P C 0.699 178.110 177.300 0.185 0.000 1.146 198 P CA 1.001 64.133 63.100 0.054 0.000 0.813 198 P CB 0.563 32.235 31.700 -0.046 0.000 0.778 199 N N -0.908 118.032 118.700 0.399 0.000 2.453 199 N HA -0.071 4.668 4.740 -0.001 0.000 0.183 199 N C 0.123 175.758 175.510 0.208 0.000 1.041 199 N CA 0.504 53.675 53.050 0.202 0.000 0.900 199 N CB -0.558 37.935 38.487 0.010 0.000 0.961 199 N HN 0.201 nan 8.380 nan 0.000 0.443 200 F N 1.677 121.660 119.950 0.056 0.000 2.347 200 F HA 0.336 4.863 4.527 -0.001 0.000 0.366 200 F C 0.234 176.062 175.800 0.047 0.000 1.107 200 F CA -1.010 57.009 58.000 0.032 0.000 1.058 200 F CB 0.324 39.342 39.000 0.031 0.000 1.236 200 F HN -0.196 nan 8.300 nan 0.000 0.456 201 T N 0.366 114.746 114.554 -0.290 0.000 2.927 201 T HA 0.321 4.670 4.350 -0.001 0.000 0.286 201 T C 1.046 175.468 174.700 -0.464 0.000 1.040 201 T CA -0.072 61.842 62.100 -0.310 0.000 1.010 201 T CB 1.313 70.112 68.868 -0.115 0.000 1.177 201 T HN 0.460 nan 8.240 nan 0.000 0.546 202 S N -0.424 115.096 115.700 -0.301 0.000 2.474 202 S HA -0.127 4.343 4.470 -0.001 0.000 0.235 202 S C 1.394 175.894 174.600 -0.167 0.000 0.997 202 S CA 0.914 58.963 58.200 -0.252 0.000 0.949 202 S CB -0.812 62.299 63.200 -0.149 0.000 0.766 202 S HN 0.919 nan 8.310 nan 0.000 0.517 203 E N 1.114 121.238 120.200 -0.126 0.000 2.479 203 E HA 0.191 4.540 4.350 -0.001 0.000 0.193 203 E C 0.633 177.202 176.600 -0.051 0.000 1.049 203 E CA 0.046 56.404 56.400 -0.070 0.000 0.870 203 E CB 0.023 29.696 29.700 -0.045 0.000 0.944 203 E HN 0.372 nan 8.360 nan 0.000 0.492 204 S N 1.137 116.790 115.700 -0.078 0.000 2.610 204 S HA 0.257 4.727 4.470 -0.001 0.000 0.273 204 S C 0.247 174.894 174.600 0.078 0.000 1.274 204 S CA -0.389 57.816 58.200 0.009 0.000 1.023 204 S CB 1.149 64.382 63.200 0.054 0.000 0.962 204 S HN 0.365 nan 8.310 nan 0.000 0.523 205 S N 3.494 119.262 115.700 0.113 0.000 2.645 205 S HA 0.381 4.851 4.470 -0.001 0.000 0.266 205 S C -0.203 174.522 174.600 0.207 0.000 1.258 205 S CA -0.965 57.308 58.200 0.121 0.000 0.990 205 S CB 0.151 63.394 63.200 0.071 0.000 0.967 205 S HN 0.878 nan 8.310 nan 0.000 0.556 206 K N 0.343 120.834 120.400 0.151 0.000 2.561 206 K HA -0.053 4.266 4.320 -0.001 0.000 0.280 206 K C -0.630 175.966 176.600 -0.006 0.000 0.975 206 K CA 0.487 56.832 56.287 0.096 0.000 1.024 206 K CB -0.152 32.376 32.500 0.047 0.000 0.883 206 K HN 0.774 nan 8.250 nan 0.000 0.496 207 Q N 2.194 121.878 119.800 -0.194 0.000 3.048 207 Q HA 0.127 4.467 4.340 -0.001 0.000 0.337 207 Q C -1.920 173.878 176.000 -0.337 0.000 0.845 207 Q CA -1.547 54.106 55.803 -0.250 0.000 0.942 207 Q CB 1.491 30.044 28.738 -0.309 0.000 1.454 207 Q HN 0.566 nan 8.270 nan 0.000 0.392 208 P HA -0.238 nan 4.420 nan 0.000 0.216 208 P C 0.654 177.669 177.300 -0.474 0.000 1.150 208 P CA 1.298 64.180 63.100 -0.364 0.000 0.843 208 P CB 0.380 32.033 31.700 -0.079 0.000 0.787 209 K N -0.559 119.739 120.400 -0.171 0.000 2.280 209 K HA -0.027 4.293 4.320 -0.001 0.000 0.202 209 K C 2.344 178.878 176.600 -0.109 0.000 1.047 209 K CA 0.559 56.804 56.287 -0.070 0.000 0.942 209 K CB -0.500 31.991 32.500 -0.014 0.000 0.739 209 K HN 0.188 nan 8.250 nan 0.000 0.457 210 L N 0.574 121.688 121.223 -0.182 0.000 2.042 210 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 210 L C 2.312 179.161 176.870 -0.034 0.000 1.076 210 L CA 0.943 55.728 54.840 -0.093 0.000 0.749 210 L CB -0.213 41.716 42.059 -0.216 0.000 0.893 210 L HN 0.229 nan 8.230 nan 0.000 0.432 211 L N -1.454 119.634 121.223 -0.224 0.000 2.084 211 L HA -0.126 4.214 4.340 -0.001 0.000 0.202 211 L C 2.608 179.380 176.870 -0.163 0.000 1.074 211 L CA 1.556 56.264 54.840 -0.221 0.000 0.757 211 L CB -0.743 41.139 42.059 -0.295 0.000 0.918 211 L HN 0.193 nan 8.230 nan 0.000 0.444 212 H N -0.076 118.947 119.070 -0.078 0.000 2.422 212 H HA -0.136 4.420 4.556 -0.001 0.000 0.298 212 H C 2.291 177.562 175.328 -0.095 0.000 1.098 212 H CA 1.554 57.546 56.048 -0.092 0.000 1.315 212 H CB -0.385 29.345 29.762 -0.054 0.000 1.382 212 H HN 0.390 nan 8.280 nan 0.000 0.523 213 R N 0.752 121.276 120.500 0.041 0.000 2.096 213 R HA -0.083 4.257 4.340 -0.001 0.000 0.235 213 R C 2.066 178.343 176.300 -0.038 0.000 1.127 213 R CA 1.060 57.173 56.100 0.022 0.000 0.968 213 R CB -0.037 30.303 30.300 0.067 0.000 0.861 213 R HN 0.083 nan 8.270 nan 0.000 0.440 214 V N 0.138 119.988 119.914 -0.106 0.000 2.379 214 V HA -0.189 3.931 4.120 -0.001 0.000 0.245 214 V C 2.347 178.329 176.094 -0.187 0.000 1.044 214 V CA 1.431 63.613 62.300 -0.196 0.000 1.036 214 V CB -0.091 31.540 31.823 -0.319 0.000 0.664 214 V HN 0.174 nan 8.190 nan 0.000 0.453 215 V N 0.070 119.846 119.914 -0.230 0.000 2.287 215 V HA -0.292 3.828 4.120 -0.001 0.000 0.248 215 V C 2.406 178.365 176.094 -0.224 0.000 1.053 215 V CA 2.213 64.291 62.300 -0.371 0.000 1.027 215 V CB -0.696 30.793 31.823 -0.557 0.000 0.646 215 V HN 0.626 nan 8.190 nan 0.000 0.447 216 E N -0.315 119.808 120.200 -0.128 0.000 2.077 216 E HA -0.300 4.049 4.350 -0.001 0.000 0.193 216 E C 2.255 178.824 176.600 -0.052 0.000 0.989 216 E CA 1.397 57.754 56.400 -0.072 0.000 0.800 216 E CB -0.167 29.510 29.700 -0.037 0.000 0.746 216 E HN 0.523 nan 8.360 nan 0.000 0.452 217 Q N 1.055 120.823 119.800 -0.053 0.000 2.119 217 Q HA -0.091 4.248 4.340 -0.001 0.000 0.201 217 Q C 1.920 177.905 176.000 -0.026 0.000 0.972 217 Q CA 1.259 57.041 55.803 -0.035 0.000 0.847 217 Q CB -0.136 28.578 28.738 -0.040 0.000 0.903 217 Q HN 0.294 nan 8.270 nan 0.000 0.433 218 L N -0.058 121.142 121.223 -0.037 0.000 2.291 218 L HA -0.131 4.209 4.340 -0.001 0.000 0.214 218 L C 2.327 179.227 176.870 0.049 0.000 1.120 218 L CA 0.967 55.824 54.840 0.028 0.000 0.799 218 L CB -0.262 41.828 42.059 0.052 0.000 0.925 218 L HN 0.328 nan 8.230 nan 0.000 0.446 219 Q N -0.228 119.569 119.800 -0.004 0.000 2.163 219 Q HA -0.175 4.165 4.340 -0.001 0.000 0.198 219 Q C 2.122 178.136 176.000 0.023 0.000 0.954 219 Q CA 0.853 56.662 55.803 0.010 0.000 0.851 219 Q CB 0.062 28.794 28.738 -0.009 0.000 0.928 219 Q HN 0.345 nan 8.270 nan 0.000 0.459 220 K N 0.990 121.397 120.400 0.011 0.000 2.032 220 K HA -0.132 4.187 4.320 -0.001 0.000 0.209 220 K C 1.797 178.411 176.600 0.024 0.000 1.048 220 K CA 1.596 57.891 56.287 0.014 0.000 0.927 220 K CB 0.022 32.525 32.500 0.004 0.000 0.712 220 K HN 0.216 nan 8.250 nan 0.000 0.441 221 V N -1.453 118.479 119.914 0.030 0.000 3.592 221 V HA 0.129 4.249 4.120 -0.001 0.000 0.272 221 V C 0.245 176.379 176.094 0.067 0.000 1.228 221 V CA 0.543 62.865 62.300 0.036 0.000 1.173 221 V CB -1.060 30.775 31.823 0.020 0.000 0.873 221 V HN 0.410 nan 8.190 nan 0.000 0.476 222 R N -2.706 117.837 120.500 0.072 0.000 3.878 222 R HA -0.247 4.093 4.340 -0.001 0.000 0.330 222 R C 0.739 177.109 176.300 0.117 0.000 1.186 222 R CA 1.140 57.287 56.100 0.078 0.000 0.885 222 R CB -2.559 27.780 30.300 0.064 0.000 1.377 222 R HN 0.616 nan 8.270 nan 0.000 0.523 223 F N 0.891 120.823 119.950 -0.030 0.000 2.147 223 F HA 0.230 4.757 4.527 -0.000 0.000 0.291 223 F C 1.168 176.954 175.800 -0.024 0.000 1.093 223 F CA 0.722 58.694 58.000 -0.047 0.000 1.263 223 F CB 0.327 39.287 39.000 -0.066 0.000 1.036 223 F HN -0.016 nan 8.300 nan 0.000 0.481 224 I N 1.580 122.097 120.570 -0.087 0.000 2.416 224 I HA 0.047 4.217 4.170 -0.001 0.000 0.288 224 I C 1.223 177.323 176.117 -0.028 0.000 1.051 224 I CA 0.495 61.717 61.300 -0.130 0.000 1.375 224 I CB 1.234 39.213 38.000 -0.036 0.000 1.407 224 I HN 0.260 nan 8.210 nan 0.000 0.516 225 T N 0.170 114.720 114.554 -0.007 0.000 2.990 225 T HA 0.269 4.619 4.350 -0.001 0.000 0.249 225 T C 0.083 174.870 174.700 0.145 0.000 1.039 225 T CA -0.051 62.098 62.100 0.082 0.000 1.036 225 T CB 0.172 69.120 68.868 0.133 0.000 0.994 225 T HN 0.550 nan 8.240 nan 0.000 0.489 226 D N -0.203 120.297 120.400 0.166 0.000 2.599 226 D HA 0.529 5.168 4.640 -0.001 0.000 0.252 226 D C -1.475 174.960 176.300 0.226 0.000 1.232 226 D CA -0.531 53.594 54.000 0.209 0.000 0.819 226 D CB 1.885 42.835 40.800 0.250 0.000 1.401 226 D HN -0.060 nan 8.370 nan 0.000 0.429 227 T N 1.022 115.715 114.554 0.231 0.000 2.812 227 T HA 0.328 4.678 4.350 -0.001 0.000 0.282 227 T C 0.911 175.657 174.700 0.076 0.000 0.990 227 T CA -0.521 61.659 62.100 0.134 0.000 0.960 227 T CB 1.032 70.044 68.868 0.239 0.000 0.948 227 T HN 0.245 nan 8.240 nan 0.000 0.438 228 L N 1.938 123.045 121.223 -0.193 0.000 2.127 228 L HA 0.214 4.554 4.340 -0.001 0.000 0.203 228 L C 1.087 177.867 176.870 -0.151 0.000 1.080 228 L CA 0.325 55.005 54.840 -0.266 0.000 0.768 228 L CB -0.001 41.650 42.059 -0.679 0.000 0.924 228 L HN 0.760 nan 8.230 nan 0.000 0.444 229 S N -0.532 115.027 115.700 -0.236 0.000 2.597 229 S HA 0.483 4.952 4.470 -0.001 0.000 0.274 229 S C -1.288 173.241 174.600 -0.118 0.000 1.132 229 S CA -1.089 57.050 58.200 -0.101 0.000 0.835 229 S CB 2.039 65.225 63.200 -0.024 0.000 1.092 229 S HN 0.249 nan 8.310 nan 0.000 0.457 230 K N 0.272 120.684 120.400 0.021 0.000 2.543 230 K HA 0.770 5.089 4.320 -0.001 0.000 0.255 230 K C -0.070 176.622 176.600 0.153 0.000 0.934 230 K CA -0.849 55.524 56.287 0.144 0.000 0.810 230 K CB 1.537 34.227 32.500 0.316 0.000 1.315 230 K HN 0.933 nan 8.250 nan 0.000 0.433 231 G N 1.270 110.182 108.800 0.186 0.000 3.209 231 G HA2 0.230 4.190 3.960 -0.001 0.000 0.236 231 G HA3 0.230 4.190 3.960 -0.001 0.000 0.236 231 G C -0.201 174.815 174.900 0.193 0.000 1.329 231 G CA -0.688 44.507 45.100 0.160 0.000 1.015 231 G HN 0.697 nan 8.290 nan 0.000 0.571 232 E N -0.920 119.347 120.200 0.111 0.000 2.208 232 E HA -0.046 4.303 4.350 -0.001 0.000 0.193 232 E C 1.932 178.497 176.600 -0.058 0.000 0.988 232 E CA 1.595 58.011 56.400 0.028 0.000 0.828 232 E CB 0.115 29.834 29.700 0.033 0.000 0.763 232 E HN 0.500 nan 8.360 nan 0.000 0.478 233 T N -2.460 112.108 114.554 0.022 0.000 3.058 233 T HA 0.219 4.568 4.350 -0.001 0.000 0.278 233 T C 0.184 174.924 174.700 0.067 0.000 0.974 233 T CA -0.512 61.605 62.100 0.029 0.000 0.893 233 T CB 0.500 69.440 68.868 0.119 0.000 1.138 233 T HN -0.146 nan 8.240 nan 0.000 0.529 234 K N 0.322 120.778 120.400 0.093 0.000 2.501 234 K HA 0.613 4.932 4.320 -0.001 0.000 0.252 234 K C -2.236 174.466 176.600 0.171 0.000 0.934 234 K CA -1.062 55.289 56.287 0.107 0.000 0.797 234 K CB 2.183 34.730 32.500 0.078 0.000 1.270 234 K HN 0.120 nan 8.250 nan 0.000 0.431 235 F N 4.789 124.746 119.950 0.011 0.000 2.507 235 F HA 0.542 5.069 4.527 -0.000 0.000 0.325 235 F C -1.318 174.470 175.800 -0.020 0.000 1.116 235 F CA -0.653 57.356 58.000 0.016 0.000 0.930 235 F CB 1.480 40.495 39.000 0.024 0.000 1.146 235 F HN 0.395 nan 8.300 nan 0.000 0.447 236 M N 6.070 125.125 119.600 -0.908 0.000 2.197 236 M HA 0.622 5.102 4.480 -0.001 0.000 0.301 236 M C -0.197 175.427 176.300 -1.127 0.000 0.987 236 M CA -0.428 54.430 55.300 -0.737 0.000 0.921 236 M CB 1.730 34.084 32.600 -0.409 0.000 1.569 236 M HN 0.840 nan 8.290 nan 0.000 0.431 237 G N 1.803 110.116 108.800 -0.812 0.000 2.846 237 G HA2 0.784 4.743 3.960 -0.001 0.000 0.299 237 G HA3 0.784 4.743 3.960 -0.001 0.000 0.299 237 G C -1.785 173.040 174.900 -0.125 0.000 1.242 237 G CA -0.492 44.336 45.100 -0.453 0.000 0.800 237 G HN 0.464 nan 8.290 nan 0.000 0.538 238 V N -0.181 119.746 119.914 0.020 0.000 2.735 238 V HA 0.654 4.773 4.120 -0.001 0.000 0.310 238 V C 0.084 176.112 176.094 -0.111 0.000 1.061 238 V CA -0.627 61.669 62.300 -0.007 0.000 0.913 238 V CB 0.883 32.747 31.823 0.068 0.000 1.005 238 V HN 1.387 nan 8.190 nan 0.000 0.428 239 C N 2.618 121.752 119.300 -0.276 0.000 3.154 239 C HA 0.964 5.424 4.460 -0.001 0.000 0.312 239 C C -0.913 173.739 174.990 -0.564 0.000 1.349 239 C CA -0.597 58.044 59.018 -0.629 0.000 1.518 239 C CB 1.626 28.637 27.740 -1.216 0.000 1.934 239 C HN 1.055 nan 8.230 nan 0.000 0.462 240 Q N 0.712 120.120 119.800 -0.653 0.000 2.352 240 Q HA 0.566 4.905 4.340 -0.001 0.000 0.270 240 Q C -1.917 174.021 176.000 -0.103 0.000 1.006 240 Q CA -0.560 55.020 55.803 -0.373 0.000 0.880 240 Q CB 1.803 30.250 28.738 -0.484 0.000 1.392 240 Q HN 0.898 nan 8.270 nan 0.000 0.401 241 L N 4.937 126.114 121.223 -0.076 0.000 2.397 241 L HA 0.456 4.795 4.340 -0.001 0.000 0.271 241 L C -1.850 175.027 176.870 0.013 0.000 1.148 241 L CA -1.592 53.188 54.840 -0.101 0.000 0.825 241 L CB 0.614 42.261 42.059 -0.686 0.000 1.117 241 L HN 0.553 nan 8.230 nan 0.000 0.456 242 P HA 0.173 nan 4.420 nan 0.000 0.274 242 P C -1.027 176.394 177.300 0.202 0.000 1.231 242 P CA -0.279 62.888 63.100 0.110 0.000 0.790 242 P CB 1.611 33.353 31.700 0.071 0.000 0.951 250 Y N 3.228 123.509 120.300 -0.032 0.000 2.309 250 Y HA 0.373 4.922 4.550 -0.001 0.000 0.327 250 Y C -1.960 173.894 175.900 -0.076 0.000 1.172 250 Y CA -1.779 56.293 58.100 -0.046 0.000 1.280 250 Y CB 0.251 38.677 38.460 -0.058 0.000 1.234 250 Y HN -0.165 nan 8.280 nan 0.000 0.512 251 P HA 0.080 nan 4.420 nan 0.000 0.272 251 P C -1.136 176.172 177.300 0.014 0.000 1.223 251 P CA -0.127 63.038 63.100 0.107 0.000 0.784 251 P CB 0.463 32.236 31.700 0.122 0.000 0.923 252 H N 1.363 120.413 119.070 -0.032 0.000 2.652 252 H HA 0.354 4.910 4.556 -0.000 0.000 0.349 252 H C 0.575 175.921 175.328 0.031 0.000 1.099 252 H CA 0.411 56.363 56.048 -0.160 0.000 1.417 252 H CB 0.476 29.854 29.762 -0.640 0.000 1.457 252 H HN 0.140 nan 8.280 nan 0.000 0.568 253 R N 2.101 122.620 120.500 0.031 0.000 2.803 253 R HA 0.438 4.777 4.340 -0.001 0.000 0.276 253 R C -0.157 176.019 176.300 -0.207 0.000 0.978 253 R CA -1.105 54.967 56.100 -0.046 0.000 0.939 253 R CB 1.480 31.719 30.300 -0.102 0.000 1.179 253 R HN 0.536 nan 8.270 nan 0.000 0.472 254 R N 1.455 121.693 120.500 -0.436 0.000 2.340 254 R HA 0.411 4.751 4.340 -0.001 0.000 0.300 254 R C -0.035 176.106 176.300 -0.265 0.000 1.069 254 R CA -0.270 55.527 56.100 -0.504 0.000 0.984 254 R CB 0.563 30.472 30.300 -0.652 0.000 1.003 254 R HN 0.634 nan 8.270 nan 0.000 0.459 255 I N 2.144 122.596 120.570 -0.196 0.000 2.619 255 I HA 0.290 4.460 4.170 -0.001 0.000 0.292 255 I C -1.401 174.684 176.117 -0.054 0.000 1.100 255 I CA -0.664 60.581 61.300 -0.091 0.000 1.043 255 I CB 2.381 40.366 38.000 -0.024 0.000 1.239 255 I HN 0.414 nan 8.210 nan 0.000 0.420 256 D N 8.036 128.416 120.400 -0.032 0.000 2.481 256 D HA 0.594 5.234 4.640 -0.001 0.000 0.244 256 D C -0.788 175.541 176.300 0.048 0.000 1.057 256 D CA 0.023 54.014 54.000 -0.014 0.000 0.848 256 D CB 2.813 43.565 40.800 -0.081 0.000 1.388 256 D HN 0.366 nan 8.370 nan 0.000 0.475 257 I N 1.497 122.145 120.570 0.131 0.000 2.478 257 I HA 0.360 4.530 4.170 -0.001 0.000 0.287 257 I C -0.265 175.889 176.117 0.061 0.000 1.042 257 I CA -0.734 60.618 61.300 0.088 0.000 1.067 257 I CB 1.752 39.817 38.000 0.108 0.000 1.233 257 I HN -0.045 nan 8.210 nan 0.000 0.431 258 R N 5.070 125.567 120.500 -0.005 0.000 2.387 258 R HA 0.577 4.917 4.340 -0.001 0.000 0.314 258 R C -1.078 175.265 176.300 0.070 0.000 0.958 258 R CA -0.895 55.207 56.100 0.004 0.000 0.846 258 R CB 2.307 32.537 30.300 -0.116 0.000 1.147 258 R HN 0.390 nan 8.270 nan 0.000 0.447 259 L N 2.722 124.003 121.223 0.096 0.000 2.265 259 L HA 0.305 4.644 4.340 -0.001 0.000 0.288 259 L C -0.671 176.378 176.870 0.299 0.000 1.058 259 L CA 0.094 55.019 54.840 0.141 0.000 0.809 259 L CB 1.186 43.241 42.059 -0.007 0.000 1.179 259 L HN 0.590 nan 8.230 nan 0.000 0.429 260 Q N 6.153 126.187 119.800 0.390 0.000 2.365 260 Q HA 0.608 4.948 4.340 -0.001 0.000 0.269 260 Q C -2.548 173.710 176.000 0.431 0.000 1.061 260 Q CA -2.124 53.943 55.803 0.441 0.000 0.816 260 Q CB 2.317 31.302 28.738 0.412 0.000 1.325 260 Q HN 0.427 nan 8.270 nan 0.000 0.446 261 P HA -0.031 nan 4.420 nan 0.000 0.266 261 P C -0.453 176.881 177.300 0.056 0.000 1.195 261 P CA -0.003 62.997 63.100 -0.167 0.000 0.768 261 P CB 0.763 32.246 31.700 -0.360 0.000 0.838 262 K N 4.061 124.481 120.400 0.033 0.000 2.074 262 K HA -0.218 4.102 4.320 -0.001 0.000 0.209 262 K C 1.227 177.904 176.600 0.128 0.000 1.048 262 K CA 2.176 58.502 56.287 0.064 0.000 0.926 262 K CB -0.791 31.733 32.500 0.039 0.000 0.713 262 K HN 0.513 nan 8.250 nan 0.000 0.444 263 D N -0.510 119.939 120.400 0.081 0.000 2.350 263 D HA -0.163 4.476 4.640 -0.001 0.000 0.216 263 D C 0.697 177.087 176.300 0.151 0.000 0.968 263 D CA 0.845 54.911 54.000 0.110 0.000 0.894 263 D CB 0.026 40.857 40.800 0.051 0.000 0.909 263 D HN 0.502 nan 8.370 nan 0.000 0.520 264 Q N -1.329 118.571 119.800 0.166 0.000 2.164 264 Q HA 0.052 4.391 4.340 -0.001 0.000 0.226 264 Q C 0.918 177.055 176.000 0.228 0.000 0.813 264 Q CA -0.459 55.467 55.803 0.205 0.000 0.978 264 Q CB 0.183 29.066 28.738 0.241 0.000 1.149 264 Q HN 0.156 nan 8.270 nan 0.000 0.489 265 Y N 0.619 120.952 120.300 0.056 0.000 2.097 265 Y HA -0.319 4.231 4.550 -0.001 0.000 0.282 265 Y C 1.412 177.227 175.900 -0.143 0.000 1.152 265 Y CA 1.855 59.907 58.100 -0.080 0.000 1.136 265 Y CB -0.207 38.095 38.460 -0.263 0.000 0.975 265 Y HN 0.096 nan 8.280 nan 0.000 0.498 266 Y N -1.973 118.410 120.300 0.140 0.000 2.352 266 Y HA -0.191 4.359 4.550 -0.001 0.000 0.292 266 Y C 2.748 178.676 175.900 0.047 0.000 1.136 266 Y CA 1.074 59.200 58.100 0.044 0.000 1.227 266 Y CB -0.763 37.781 38.460 0.140 0.000 0.991 266 Y HN 0.186 nan 8.280 nan 0.000 0.545 267 C N -0.477 118.920 119.300 0.163 0.000 2.450 267 C HA -0.057 4.403 4.460 -0.001 0.000 0.279 267 C C 2.947 177.962 174.990 0.042 0.000 1.335 267 C CA 1.264 60.339 59.018 0.094 0.000 1.749 267 C CB -1.390 26.392 27.740 0.070 0.000 1.963 267 C HN 0.761 nan 8.230 nan 0.000 0.501 268 G N 0.170 108.989 108.800 0.032 0.000 2.394 268 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.214 268 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.214 268 G C 1.688 176.699 174.900 0.184 0.000 1.176 268 G CA 1.130 46.300 45.100 0.117 0.000 0.786 268 G HN 0.358 nan 8.290 nan 0.000 0.533 269 V N 0.832 120.714 119.914 -0.054 0.000 2.332 269 V HA -0.157 3.963 4.120 -0.001 0.000 0.248 269 V C 2.694 178.860 176.094 0.120 0.000 1.055 269 V CA 1.689 63.974 62.300 -0.024 0.000 1.038 269 V CB -0.463 31.252 31.823 -0.180 0.000 0.651 269 V HN 0.349 nan 8.190 nan 0.000 0.450 270 L N -0.440 120.871 121.223 0.146 0.000 1.976 270 L HA -0.204 4.136 4.340 -0.001 0.000 0.209 270 L C 2.332 179.289 176.870 0.145 0.000 1.071 270 L CA 2.303 57.257 54.840 0.190 0.000 0.746 270 L CB -1.023 41.148 42.059 0.186 0.000 0.890 270 L HN 0.437 nan 8.230 nan 0.000 0.432 271 Y N -0.192 120.060 120.300 -0.080 0.000 2.081 271 Y HA -0.299 4.251 4.550 -0.001 0.000 0.280 271 Y C 2.088 177.815 175.900 -0.287 0.000 1.163 271 Y CA 2.037 59.981 58.100 -0.259 0.000 1.135 271 Y CB -0.759 37.380 38.460 -0.534 0.000 0.970 271 Y HN 0.245 nan 8.280 nan 0.000 0.498 272 F N -0.928 118.960 119.950 -0.104 0.000 2.802 272 F HA -0.064 4.463 4.527 -0.001 0.000 0.300 272 F C 2.101 177.836 175.800 -0.109 0.000 1.168 272 F CA 1.145 59.035 58.000 -0.184 0.000 1.433 272 F CB -0.210 38.759 39.000 -0.051 0.000 1.115 272 F HN -0.029 nan 8.300 nan 0.000 0.582 273 T N -1.035 113.558 114.554 0.065 0.000 3.044 273 T HA 0.269 4.618 4.350 -0.001 0.000 0.255 273 T C 1.530 176.238 174.700 0.012 0.000 1.073 273 T CA 0.759 62.895 62.100 0.060 0.000 1.125 273 T CB -0.429 68.485 68.868 0.077 0.000 0.908 273 T HN 0.465 nan 8.240 nan 0.000 0.480 274 G N 1.881 110.680 108.800 -0.000 0.000 2.575 274 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.267 274 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.267 274 G C 0.423 175.388 174.900 0.109 0.000 1.264 274 G CA 0.047 45.169 45.100 0.038 0.000 0.935 274 G HN 0.954 nan 8.290 nan 0.000 0.568 275 S N -0.476 115.284 115.700 0.099 0.000 2.633 275 S HA 0.389 4.858 4.470 -0.001 0.000 0.257 275 S C 1.071 175.727 174.600 0.092 0.000 1.265 275 S CA 1.007 59.249 58.200 0.069 0.000 0.980 275 S CB 0.709 63.943 63.200 0.056 0.000 1.017 275 S HN 0.664 nan 8.310 nan 0.000 0.577 276 D N 0.390 120.810 120.400 0.033 0.000 2.117 276 D HA -0.075 4.565 4.640 -0.001 0.000 0.197 276 D C 1.870 178.206 176.300 0.058 0.000 0.987 276 D CA 1.240 55.252 54.000 0.021 0.000 0.829 276 D CB -0.249 40.556 40.800 0.009 0.000 0.961 276 D HN 0.398 nan 8.370 nan 0.000 0.460 277 I N 0.276 120.894 120.570 0.080 0.000 2.163 277 I HA -0.225 3.945 4.170 -0.001 0.000 0.243 277 I C 2.193 178.387 176.117 0.128 0.000 1.085 277 I CA 1.020 62.375 61.300 0.090 0.000 1.347 277 I CB -1.160 36.896 38.000 0.093 0.000 1.044 277 I HN 0.043 nan 8.210 nan 0.000 0.408 278 F N 2.761 122.737 119.950 0.043 0.000 2.095 278 F HA -0.244 4.283 4.527 -0.001 0.000 0.298 278 F C 2.370 178.227 175.800 0.094 0.000 1.104 278 F CA 1.716 59.766 58.000 0.082 0.000 1.232 278 F CB -0.504 38.537 39.000 0.068 0.000 0.987 278 F HN 0.114 nan 8.300 nan 0.000 0.475 279 N N 0.857 119.563 118.700 0.010 0.000 2.069 279 N HA -0.187 4.553 4.740 -0.001 0.000 0.191 279 N C 1.874 177.306 175.510 -0.130 0.000 1.031 279 N CA 1.366 54.362 53.050 -0.089 0.000 0.852 279 N CB -0.464 38.050 38.487 0.045 0.000 1.018 279 N HN 0.268 nan 8.380 nan 0.000 0.423 280 K N 1.212 121.580 120.400 -0.054 0.000 2.009 280 K HA -0.055 4.265 4.320 -0.001 0.000 0.210 280 K C 1.736 178.290 176.600 -0.076 0.000 1.049 280 K CA 1.066 57.327 56.287 -0.044 0.000 0.929 280 K CB -0.731 31.767 32.500 -0.003 0.000 0.714 280 K HN 0.403 nan 8.250 nan 0.000 0.440 281 N N 0.489 119.147 118.700 -0.069 0.000 2.166 281 N HA -0.137 4.602 4.740 -0.001 0.000 0.186 281 N C 1.937 177.367 175.510 -0.134 0.000 1.019 281 N CA 0.980 54.013 53.050 -0.028 0.000 0.856 281 N CB -0.071 38.467 38.487 0.085 0.000 0.993 281 N HN 0.147 nan 8.380 nan 0.000 0.426 282 M N 0.900 120.292 119.600 -0.347 0.000 2.156 282 M HA -0.051 4.429 4.480 -0.001 0.000 0.264 282 M C 1.885 177.951 176.300 -0.389 0.000 1.067 282 M CA 1.323 56.308 55.300 -0.525 0.000 1.131 282 M CB 0.190 32.382 32.600 -0.681 0.000 1.368 282 M HN 0.017 nan 8.290 nan 0.000 0.416 283 R N -0.022 120.324 120.500 -0.257 0.000 2.092 283 R HA -0.055 4.284 4.340 -0.001 0.000 0.231 283 R C 2.251 178.458 176.300 -0.154 0.000 1.119 283 R CA 1.307 57.299 56.100 -0.181 0.000 0.970 283 R CB -0.564 29.662 30.300 -0.123 0.000 0.864 283 R HN 0.456 nan 8.270 nan 0.000 0.440 284 A N 0.616 123.359 122.820 -0.129 0.000 1.877 284 A HA -0.239 4.080 4.320 -0.001 0.000 0.216 284 A C 1.944 179.461 177.584 -0.111 0.000 1.186 284 A CA 1.790 53.774 52.037 -0.088 0.000 0.620 284 A CB -0.712 18.264 19.000 -0.040 0.000 0.822 284 A HN 0.376 nan 8.150 nan 0.000 0.443 285 H N 0.009 118.908 119.070 -0.285 0.000 2.353 285 H HA 0.037 4.592 4.556 -0.001 0.000 0.300 285 H C 2.186 177.325 175.328 -0.316 0.000 1.090 285 H CA 1.844 57.670 56.048 -0.369 0.000 1.327 285 H CB -0.331 28.946 29.762 -0.809 0.000 1.383 285 H HN 0.386 nan 8.280 nan 0.000 0.508 286 A N 0.718 123.340 122.820 -0.331 0.000 1.917 286 A HA -0.175 4.144 4.320 -0.001 0.000 0.219 286 A C 2.562 180.073 177.584 -0.122 0.000 1.182 286 A CA 1.779 53.690 52.037 -0.210 0.000 0.633 286 A CB -0.982 17.928 19.000 -0.150 0.000 0.819 286 A HN 0.496 nan 8.150 nan 0.000 0.448 287 L N -0.816 120.321 121.223 -0.144 0.000 2.017 287 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 287 L C 2.539 179.320 176.870 -0.148 0.000 1.073 287 L CA 1.762 56.530 54.840 -0.120 0.000 0.745 287 L CB -0.732 41.267 42.059 -0.100 0.000 0.894 287 L HN 0.481 nan 8.230 nan 0.000 0.432 288 E N -0.004 120.084 120.200 -0.187 0.000 2.331 288 E HA -0.184 4.165 4.350 -0.001 0.000 0.199 288 E C 1.484 177.962 176.600 -0.202 0.000 1.008 288 E CA 0.661 56.952 56.400 -0.182 0.000 0.843 288 E CB 0.072 29.661 29.700 -0.185 0.000 0.761 288 E HN 0.321 nan 8.360 nan 0.000 0.507 289 K N -0.601 119.663 120.400 -0.227 0.000 2.374 289 K HA 0.110 4.430 4.320 -0.001 0.000 0.196 289 K C 0.969 177.496 176.600 -0.121 0.000 1.023 289 K CA 0.608 56.833 56.287 -0.105 0.000 1.103 289 K CB 1.178 33.661 32.500 -0.027 0.000 0.848 289 K HN 0.227 nan 8.250 nan 0.000 0.528 290 G N 1.370 110.032 108.800 -0.229 0.000 2.140 290 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.211 290 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.211 290 G C -0.340 174.121 174.900 -0.732 0.000 1.013 290 G CA -0.359 44.470 45.100 -0.452 0.000 0.705 290 G HN 0.184 nan 8.290 nan 0.000 0.508 291 F N -0.582 119.280 119.950 -0.147 0.000 2.576 291 F HA 0.764 5.291 4.527 -0.001 0.000 0.313 291 F C 0.276 175.988 175.800 -0.147 0.000 1.078 291 F CA -0.563 57.347 58.000 -0.150 0.000 0.921 291 F CB 2.485 41.390 39.000 -0.160 0.000 1.232 291 F HN 0.048 nan 8.300 nan 0.000 0.459 292 T N 3.578 118.167 114.554 0.057 0.000 2.824 292 T HA 0.780 5.130 4.350 -0.001 0.000 0.282 292 T C -1.003 173.685 174.700 -0.019 0.000 0.993 292 T CA -0.368 61.724 62.100 -0.013 0.000 0.967 292 T CB 0.481 69.327 68.868 -0.038 0.000 0.960 292 T HN 0.463 nan 8.240 nan 0.000 0.441 293 I N 5.243 125.781 120.570 -0.055 0.000 2.465 293 I HA 0.481 4.650 4.170 -0.001 0.000 0.291 293 I C -0.335 175.724 176.117 -0.097 0.000 1.014 293 I CA -0.975 60.281 61.300 -0.073 0.000 1.093 293 I CB 2.078 40.017 38.000 -0.102 0.000 1.267 293 I HN 0.752 nan 8.210 nan 0.000 0.431 294 N N 3.318 121.953 118.700 -0.108 0.000 3.167 294 N HA 0.222 4.962 4.740 -0.001 0.000 0.323 294 N C 0.167 175.498 175.510 -0.298 0.000 1.478 294 N CA -0.955 51.974 53.050 -0.201 0.000 0.753 294 N CB 0.278 38.684 38.487 -0.134 0.000 1.721 294 N HN 0.584 nan 8.380 nan 0.000 0.618 295 E N -1.553 118.285 120.200 -0.602 0.000 2.472 295 E HA -0.140 4.209 4.350 -0.001 0.000 0.200 295 E C 0.052 176.305 176.600 -0.577 0.000 1.046 295 E CA 1.108 57.052 56.400 -0.761 0.000 0.871 295 E CB -0.424 28.500 29.700 -1.293 0.000 0.806 295 E HN 0.618 nan 8.360 nan 0.000 0.533 296 Y N 0.979 121.226 120.300 -0.088 0.000 2.638 296 Y HA 0.177 4.727 4.550 -0.001 0.000 0.275 296 Y C 1.196 177.096 175.900 0.001 0.000 1.122 296 Y CA 0.667 58.757 58.100 -0.016 0.000 1.266 296 Y CB 0.917 39.365 38.460 -0.021 0.000 1.317 296 Y HN 0.137 nan 8.280 nan 0.000 0.501 297 T N -2.099 112.530 114.554 0.126 0.000 2.762 297 T HA 0.562 4.911 4.350 -0.001 0.000 0.301 297 T C -1.424 173.289 174.700 0.021 0.000 1.299 297 T CA -0.737 61.408 62.100 0.076 0.000 1.005 297 T CB 1.750 70.657 68.868 0.065 0.000 1.377 297 T HN 0.044 nan 8.240 nan 0.000 0.504 298 I N 0.403 120.972 120.570 -0.001 0.000 2.499 298 I HA 0.693 4.863 4.170 -0.001 0.000 0.288 298 I C -1.096 174.990 176.117 -0.052 0.000 1.048 298 I CA -0.927 60.348 61.300 -0.041 0.000 1.062 298 I CB 1.415 39.361 38.000 -0.091 0.000 1.238 298 I HN 0.717 nan 8.210 nan 0.000 0.426 299 R N 7.622 128.122 120.500 0.000 0.000 2.807 299 R HA 0.588 4.927 4.340 -0.001 0.000 0.276 299 R C -2.703 173.624 176.300 0.045 0.000 0.979 299 R CA -1.767 54.333 56.100 0.001 0.000 0.928 299 R CB 1.928 32.215 30.300 -0.021 0.000 1.191 299 R HN 0.384 nan 8.270 nan 0.000 0.471 300 P HA 0.068 nan 4.420 nan 0.000 0.272 300 P C -0.970 176.197 177.300 -0.222 0.000 1.230 300 P CA -0.338 62.620 63.100 -0.236 0.000 0.788 300 P CB 0.841 32.419 31.700 -0.205 0.000 0.949 301 L N 2.059 123.092 121.223 -0.317 0.000 2.366 301 L HA 0.438 4.777 4.340 -0.001 0.000 0.266 301 L C 0.760 177.515 176.870 -0.192 0.000 1.010 301 L CA -0.270 54.445 54.840 -0.207 0.000 0.879 301 L CB 0.402 42.346 42.059 -0.191 0.000 1.228 301 L HN 0.477 nan 8.230 nan 0.000 0.439 302 G N 2.348 111.063 108.800 -0.142 0.000 2.559 302 G HA2 0.248 4.207 3.960 -0.001 0.000 0.235 302 G HA3 0.248 4.207 3.960 -0.001 0.000 0.235 302 G C 1.059 175.897 174.900 -0.103 0.000 1.266 302 G CA -0.340 44.690 45.100 -0.117 0.000 0.847 302 G HN 0.452 nan 8.290 nan 0.000 0.583 303 V N 1.422 121.281 119.914 -0.091 0.000 2.794 303 V HA -0.217 3.902 4.120 -0.001 0.000 0.260 303 V C 3.074 179.130 176.094 -0.063 0.000 1.103 303 V CA 2.335 64.590 62.300 -0.076 0.000 1.125 303 V CB -1.261 30.525 31.823 -0.063 0.000 0.702 303 V HN 0.998 nan 8.190 nan 0.000 0.494 304 T N -2.356 112.162 114.554 -0.061 0.000 2.962 304 T HA 0.113 4.463 4.350 -0.001 0.000 0.270 304 T C 1.747 176.416 174.700 -0.051 0.000 1.088 304 T CA 1.403 63.472 62.100 -0.050 0.000 1.127 304 T CB 0.097 68.937 68.868 -0.047 0.000 0.883 304 T HN 1.022 nan 8.240 nan 0.000 0.493 305 G N 0.217 108.980 108.800 -0.062 0.000 2.195 305 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.246 305 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.246 305 G C 0.068 174.933 174.900 -0.058 0.000 0.984 305 G CA -0.076 44.987 45.100 -0.060 0.000 0.633 305 G HN 0.779 nan 8.290 nan 0.000 0.525 306 V N 2.065 121.945 119.914 -0.057 0.000 2.385 306 V HA 0.701 4.821 4.120 -0.001 0.000 0.269 306 V C 1.069 177.127 176.094 -0.060 0.000 1.043 306 V CA -0.384 61.885 62.300 -0.051 0.000 0.906 306 V CB 0.934 32.731 31.823 -0.043 0.000 0.995 306 V HN 1.139 nan 8.190 nan 0.000 0.467 307 A N 4.578 127.364 122.820 -0.057 0.000 2.531 307 A HA 0.551 4.871 4.320 -0.001 0.000 0.236 307 A C 1.020 178.572 177.584 -0.054 0.000 1.062 307 A CA 0.634 52.635 52.037 -0.061 0.000 0.760 307 A CB 0.085 19.057 19.000 -0.048 0.000 0.995 307 A HN 1.038 nan 8.150 nan 0.000 0.501 308 G N 0.548 109.311 108.800 -0.061 0.000 2.531 308 G HA2 0.467 4.426 3.960 -0.001 0.000 0.253 308 G HA3 0.467 4.426 3.960 -0.001 0.000 0.253 308 G C -0.138 174.739 174.900 -0.038 0.000 1.439 308 G CA -0.340 44.729 45.100 -0.051 0.000 1.056 308 G HN 0.755 nan 8.290 nan 0.000 0.555 309 E N 0.359 120.540 120.200 -0.032 0.000 2.390 309 E HA 0.330 4.680 4.350 -0.001 0.000 0.261 309 E C -2.080 174.506 176.600 -0.023 0.000 1.076 309 E CA -1.298 55.088 56.400 -0.024 0.000 0.905 309 E CB 0.673 30.363 29.700 -0.017 0.000 0.984 309 E HN 0.030 nan 8.360 nan 0.000 0.427 310 P HA 0.024 nan 4.420 nan 0.000 0.266 310 P C -0.771 176.520 177.300 -0.015 0.000 1.195 310 P CA 0.337 63.430 63.100 -0.011 0.000 0.768 310 P CB 0.425 32.129 31.700 0.006 0.000 0.838 311 L N 5.453 126.646 121.223 -0.049 0.000 2.379 311 L HA 0.432 4.772 4.340 -0.001 0.000 0.269 311 L C -1.935 174.977 176.870 0.069 0.000 1.084 311 L CA -2.255 52.550 54.840 -0.059 0.000 0.802 311 L CB 0.396 42.231 42.059 -0.373 0.000 1.175 311 L HN 0.219 nan 8.230 nan 0.000 0.448 312 P HA 0.107 nan 4.420 nan 0.000 0.267 312 P C -1.177 176.272 177.300 0.248 0.000 1.209 312 P CA 0.010 63.216 63.100 0.177 0.000 0.763 312 P CB 0.665 32.457 31.700 0.153 0.000 0.816 313 V N 4.077 124.112 119.914 0.202 0.000 2.525 313 V HA 0.215 4.335 4.120 -0.001 0.000 0.299 313 V C 0.009 176.218 176.094 0.191 0.000 1.034 313 V CA -0.212 62.213 62.300 0.208 0.000 0.863 313 V CB 2.017 33.989 31.823 0.247 0.000 0.999 313 V HN 0.500 nan 8.190 nan 0.000 0.423 314 D N 2.416 122.860 120.400 0.073 0.000 2.503 314 D HA 0.232 4.871 4.640 -0.001 0.000 0.218 314 D C 0.449 176.510 176.300 -0.397 0.000 1.183 314 D CA 0.498 54.508 54.000 0.016 0.000 0.827 314 D CB 1.372 42.170 40.800 -0.004 0.000 1.034 314 D HN 0.677 nan 8.370 nan 0.000 0.510 315 S N -1.378 114.004 115.700 -0.530 0.000 2.627 315 S HA 0.199 4.668 4.470 -0.001 0.000 0.268 315 S C 0.425 174.860 174.600 -0.275 0.000 1.130 315 S CA -0.736 56.905 58.200 -0.931 0.000 0.819 315 S CB 1.883 64.772 63.200 -0.519 0.000 1.100 315 S HN -0.175 nan 8.310 nan 0.000 0.465 316 E N 0.261 120.427 120.200 -0.056 0.000 2.106 316 E HA -0.171 4.179 4.350 -0.001 0.000 0.192 316 E C 1.566 178.391 176.600 0.376 0.000 0.984 316 E CA 1.461 58.044 56.400 0.304 0.000 0.806 316 E CB -0.220 29.791 29.700 0.517 0.000 0.750 316 E HN 0.601 nan 8.360 nan 0.000 0.458 317 Q N 0.889 120.759 119.800 0.116 0.000 2.112 317 Q HA -0.207 4.133 4.340 -0.001 0.000 0.206 317 Q C 1.710 177.781 176.000 0.118 0.000 0.987 317 Q CA 1.591 57.440 55.803 0.077 0.000 0.858 317 Q CB -0.174 28.421 28.738 -0.237 0.000 0.905 317 Q HN 0.223 nan 8.270 nan 0.000 0.420 318 D N -0.062 120.326 120.400 -0.019 0.000 2.149 318 D HA -0.148 4.492 4.640 -0.001 0.000 0.198 318 D C 1.789 178.011 176.300 -0.130 0.000 0.990 318 D CA 0.997 54.904 54.000 -0.154 0.000 0.839 318 D CB -0.177 40.533 40.800 -0.149 0.000 0.948 318 D HN 0.305 nan 8.370 nan 0.000 0.460 319 I N -0.164 120.455 120.570 0.082 0.000 2.179 319 I HA -0.258 3.911 4.170 -0.001 0.000 0.242 319 I C 2.121 178.245 176.117 0.011 0.000 1.088 319 I CA 0.832 62.181 61.300 0.083 0.000 1.357 319 I CB -0.334 37.668 38.000 0.003 0.000 1.051 319 I HN -0.104 nan 8.210 nan 0.000 0.409 320 F N 1.220 121.262 119.950 0.153 0.000 2.134 320 F HA -0.235 4.292 4.527 -0.001 0.000 0.299 320 F C 2.296 178.166 175.800 0.116 0.000 1.097 320 F CA 1.495 59.625 58.000 0.217 0.000 1.264 320 F CB -0.591 38.606 39.000 0.328 0.000 1.001 320 F HN 0.089 nan 8.300 nan 0.000 0.479 321 D N -0.710 119.796 120.400 0.176 0.000 2.104 321 D HA -0.216 4.424 4.640 -0.001 0.000 0.194 321 D C 2.171 178.429 176.300 -0.070 0.000 0.994 321 D CA 1.518 55.519 54.000 0.003 0.000 0.830 321 D CB -0.651 40.052 40.800 -0.161 0.000 0.959 321 D HN 0.221 nan 8.370 nan 0.000 0.452 322 Y N 0.993 121.207 120.300 -0.143 0.000 2.165 322 Y HA -0.125 4.424 4.550 -0.001 0.000 0.286 322 Y C 2.283 177.890 175.900 -0.488 0.000 1.155 322 Y CA 0.790 58.634 58.100 -0.427 0.000 1.164 322 Y CB -0.697 37.327 38.460 -0.727 0.000 0.978 322 Y HN 0.118 nan 8.280 nan 0.000 0.513 323 I N -1.770 118.707 120.570 -0.156 0.000 3.810 323 I HA 0.098 4.267 4.170 -0.001 0.000 0.322 323 I C 0.025 176.219 176.117 0.129 0.000 1.288 323 I CA 0.227 61.478 61.300 -0.082 0.000 1.143 323 I CB -0.620 37.283 38.000 -0.162 0.000 1.012 323 I HN 0.171 nan 8.210 nan 0.000 0.423 324 Q N -0.064 119.845 119.800 0.182 0.000 2.468 324 Q HA -0.194 4.145 4.340 -0.001 0.000 0.289 324 Q C -1.067 175.200 176.000 0.446 0.000 1.299 324 Q CA 0.590 56.552 55.803 0.266 0.000 0.838 324 Q CB -1.545 27.331 28.738 0.231 0.000 1.195 324 Q HN 0.686 nan 8.270 nan 0.000 0.456 325 W N 1.895 123.334 121.300 0.231 0.000 2.573 325 W HA 0.348 5.008 4.660 -0.001 0.000 0.326 325 W C 0.648 177.296 176.519 0.215 0.000 1.049 325 W CA -1.314 56.162 57.345 0.219 0.000 1.220 325 W CB 0.839 30.485 29.460 0.311 0.000 1.373 325 W HN 0.161 nan 8.180 nan 0.000 0.507 326 R N 2.946 123.563 120.500 0.195 0.000 2.643 326 R HA 0.117 4.456 4.340 -0.001 0.000 0.270 326 R C -0.269 175.996 176.300 -0.058 0.000 1.061 326 R CA -0.470 55.669 56.100 0.065 0.000 1.107 326 R CB 0.295 30.575 30.300 -0.033 0.000 0.999 326 R HN 0.431 nan 8.270 nan 0.000 0.460 327 Y N 2.018 122.148 120.300 -0.284 0.000 2.810 327 Y HA -0.052 4.497 4.550 -0.001 0.000 0.332 327 Y C -0.065 175.403 175.900 -0.720 0.000 1.243 327 Y CA 0.342 58.013 58.100 -0.714 0.000 1.537 327 Y CB 0.388 38.586 38.460 -0.436 0.000 1.265 327 Y HN 0.624 nan 8.280 nan 0.000 0.572 328 R N 4.888 124.306 120.500 -1.804 0.000 2.246 328 R HA 0.253 4.592 4.340 -0.001 0.000 0.332 328 R C -0.854 174.720 176.300 -1.210 0.000 0.974 328 R CA -0.559 54.898 56.100 -1.072 0.000 0.837 328 R CB 0.278 30.287 30.300 -0.484 0.000 1.145 328 R HN 0.704 nan 8.270 nan 0.000 0.467 329 E N 4.666 124.385 120.200 -0.801 0.000 2.437 329 E HA 0.009 4.359 4.350 -0.001 0.000 0.263 329 E C -1.705 174.641 176.600 -0.425 0.000 1.030 329 E CA -1.038 55.055 56.400 -0.512 0.000 0.934 329 E CB 0.834 30.376 29.700 -0.263 0.000 0.943 329 E HN 0.434 nan 8.360 nan 0.000 0.444 330 P HA -0.245 nan 4.420 nan 0.000 0.216 330 P C 0.632 177.782 177.300 -0.250 0.000 1.150 330 P CA 1.882 64.838 63.100 -0.240 0.000 0.843 330 P CB 0.071 31.698 31.700 -0.121 0.000 0.787 331 K N -0.727 119.546 120.400 -0.210 0.000 2.280 331 K HA -0.130 4.190 4.320 -0.001 0.000 0.202 331 K C 0.465 176.946 176.600 -0.199 0.000 1.047 331 K CA 1.558 57.736 56.287 -0.183 0.000 0.942 331 K CB -0.514 31.896 32.500 -0.151 0.000 0.739 331 K HN 0.106 nan 8.250 nan 0.000 0.457 332 D N 1.113 121.357 120.400 -0.260 0.000 2.463 332 D HA 0.086 4.725 4.640 -0.001 0.000 0.224 332 D C 0.128 176.225 176.300 -0.339 0.000 1.174 332 D CA 0.008 53.853 54.000 -0.258 0.000 0.829 332 D CB 0.515 41.159 40.800 -0.261 0.000 0.993 332 D HN 0.254 nan 8.370 nan 0.000 0.497 333 R N 0.007 120.257 120.500 -0.416 0.000 2.609 333 R HA 0.209 4.549 4.340 -0.001 0.000 0.326 333 R C 1.367 177.521 176.300 -0.242 0.000 1.090 333 R CA -0.103 55.615 56.100 -0.636 0.000 1.072 333 R CB 0.425 30.113 30.300 -1.021 0.000 1.330 333 R HN -0.127 nan 8.270 nan 0.000 0.572 334 S N 1.317 116.945 115.700 -0.121 0.000 2.399 334 S HA -0.152 4.317 4.470 -0.001 0.000 0.231 334 S C 0.694 175.328 174.600 0.057 0.000 1.022 334 S CA 1.345 59.526 58.200 -0.031 0.000 0.983 334 S CB -0.009 63.171 63.200 -0.034 0.000 0.803 334 S HN 0.577 nan 8.310 nan 0.000 0.480 335 E N 0.000 120.265 120.200 0.109 0.000 2.725 335 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 335 E CA 0.000 56.523 56.400 0.205 0.000 0.976 335 E CB 0.000 29.765 29.700 0.108 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440