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 1zqy_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 LPSENXXXEY PHRRIDIRLI 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 0.000 176.307 176.300 0.012 0.000 2.045 91 D CA 0.000 54.007 54.000 0.011 0.000 0.868 91 D CB 0.000 40.804 40.800 0.007 0.000 0.688 92 D N -1.402 119.002 120.400 0.007 0.000 2.389 92 D HA 0.126 4.765 4.640 -0.003 0.000 0.221 92 D C 1.742 178.044 176.300 0.003 0.000 0.974 92 D CA 2.551 56.554 54.000 0.005 0.000 0.923 92 D CB -0.267 40.532 40.800 -0.002 0.000 0.892 92 D HN 0.491 nan 8.370 nan 0.000 0.518 93 T N -1.777 112.780 114.554 0.005 0.000 3.039 93 T HA 0.063 4.411 4.350 -0.003 0.000 0.250 93 T C 2.213 176.924 174.700 0.018 0.000 1.052 93 T CA 1.312 63.415 62.100 0.005 0.000 1.125 93 T CB -0.090 68.779 68.868 0.001 0.000 0.908 93 T HN 0.323 nan 8.240 nan 0.000 0.473 94 S N 0.434 116.146 115.700 0.021 0.000 2.447 94 S HA -0.059 4.409 4.470 -0.003 0.000 0.233 94 S C 2.243 176.869 174.600 0.043 0.000 1.006 94 S CA 1.612 59.829 58.200 0.029 0.000 0.957 94 S CB -0.610 62.605 63.200 0.025 0.000 0.773 94 S HN 0.503 nan 8.310 nan 0.000 0.507 95 S N 0.375 116.100 115.700 0.042 0.000 2.400 95 S HA -0.088 4.381 4.470 -0.003 0.000 0.232 95 S C 2.036 176.689 174.600 0.088 0.000 1.025 95 S CA 1.889 60.123 58.200 0.058 0.000 0.993 95 S CB -0.578 62.644 63.200 0.037 0.000 0.808 95 S HN 0.614 nan 8.310 nan 0.000 0.478 96 S N 0.915 116.653 115.700 0.064 0.000 2.357 96 S HA 0.128 4.596 4.470 -0.003 0.000 0.221 96 S C 1.747 176.419 174.600 0.120 0.000 1.031 96 S CA 1.121 59.367 58.200 0.078 0.000 0.982 96 S CB -0.370 62.842 63.200 0.020 0.000 0.853 96 S HN 0.526 nan 8.310 nan 0.000 0.458 97 I N 2.134 122.752 120.570 0.080 0.000 2.361 97 I HA -0.208 3.961 4.170 -0.003 0.000 0.251 97 I C 1.785 177.957 176.117 0.090 0.000 1.133 97 I CA 0.897 62.241 61.300 0.075 0.000 1.413 97 I CB -0.375 37.654 38.000 0.048 0.000 1.073 97 I HN 0.249 nan 8.210 nan 0.000 0.424 98 N N 0.603 119.363 118.700 0.100 0.000 2.188 98 N HA -0.197 4.541 4.740 -0.003 0.000 0.184 98 N C 1.654 177.241 175.510 0.127 0.000 1.018 98 N CA 1.172 54.279 53.050 0.096 0.000 0.858 98 N CB -0.442 38.095 38.487 0.083 0.000 0.989 98 N HN 0.301 nan 8.380 nan 0.000 0.426 99 F N 1.000 120.971 119.950 0.034 0.000 2.113 99 F HA -0.075 4.450 4.527 -0.002 0.000 0.297 99 F C 1.758 177.595 175.800 0.062 0.000 1.103 99 F CA 0.738 58.767 58.000 0.049 0.000 1.248 99 F CB -0.202 38.806 39.000 0.013 0.000 0.999 99 F HN -0.120 nan 8.300 nan 0.000 0.475 100 L N 0.402 121.770 121.223 0.242 0.000 1.990 100 L HA -0.259 4.079 4.340 -0.003 0.000 0.213 100 L C 2.634 179.508 176.870 0.006 0.000 1.072 100 L CA 2.333 57.253 54.840 0.133 0.000 0.755 100 L CB -1.893 40.244 42.059 0.130 0.000 0.889 100 L HN 0.195 nan 8.230 nan 0.000 0.432 101 T N -1.011 113.550 114.554 0.012 0.000 2.969 101 T HA -0.211 4.137 4.350 -0.003 0.000 0.271 101 T C 1.814 176.498 174.700 -0.027 0.000 1.127 101 T CA 0.903 63.001 62.100 -0.003 0.000 1.102 101 T CB -0.218 68.656 68.868 0.010 0.000 0.855 101 T HN 0.262 nan 8.240 nan 0.000 0.536 102 R N 0.193 120.650 120.500 -0.073 0.000 2.323 102 R HA 0.113 4.451 4.340 -0.003 0.000 0.198 102 R C -0.086 176.238 176.300 0.040 0.000 0.988 102 R CA 0.047 56.107 56.100 -0.066 0.000 1.041 102 R CB 0.328 30.546 30.300 -0.137 0.000 0.926 102 R HN 0.225 nan 8.270 nan 0.000 0.476 103 V N 0.947 120.902 119.914 0.068 0.000 2.370 103 V HA 0.070 4.188 4.120 -0.003 0.000 0.283 103 V C 0.492 176.610 176.094 0.039 0.000 1.023 103 V CA -0.781 61.596 62.300 0.128 0.000 0.857 103 V CB 1.527 33.410 31.823 0.099 0.000 0.985 103 V HN 0.019 nan 8.190 nan 0.000 0.443 104 T N 4.343 118.941 114.554 0.074 0.000 2.792 104 T HA 0.403 4.752 4.350 -0.003 0.000 0.286 104 T C 1.204 175.763 174.700 -0.234 0.000 0.970 104 T CA 1.540 63.642 62.100 0.003 0.000 1.187 104 T CB -0.491 68.479 68.868 0.171 0.000 0.915 104 T HN 1.433 nan 8.240 nan 0.000 0.529 105 G N 4.994 113.589 108.800 -0.341 0.000 2.796 105 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.198 105 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.198 105 G C -0.002 174.785 174.900 -0.190 0.000 1.062 105 G CA -0.320 44.480 45.100 -0.498 0.000 0.752 105 G HN 0.748 nan 8.290 nan 0.000 0.487 106 I N 3.693 124.200 120.570 -0.105 0.000 2.406 106 I HA 0.509 4.677 4.170 -0.003 0.000 0.293 106 I C 1.328 177.430 176.117 -0.025 0.000 1.101 106 I CA 0.850 62.124 61.300 -0.044 0.000 1.334 106 I CB 0.824 38.816 38.000 -0.012 0.000 1.421 106 I HN 0.351 nan 8.210 nan 0.000 0.513 107 G N 6.901 115.692 108.800 -0.016 0.000 2.535 107 G HA2 0.427 4.385 3.960 -0.003 0.000 0.303 107 G HA3 0.427 4.385 3.960 -0.003 0.000 0.303 107 G C -1.995 172.910 174.900 0.008 0.000 1.237 107 G CA -1.011 44.089 45.100 -0.001 0.000 0.986 107 G HN 0.314 nan 8.290 nan 0.000 0.494 108 P HA -0.057 nan 4.420 nan 0.000 0.210 108 P C 2.480 179.790 177.300 0.016 0.000 1.191 108 P CA 2.627 65.736 63.100 0.016 0.000 0.917 108 P CB -0.139 31.571 31.700 0.017 0.000 0.778 109 S N -0.049 115.661 115.700 0.015 0.000 2.392 109 S HA -0.225 4.243 4.470 -0.003 0.000 0.232 109 S C 2.105 176.713 174.600 0.014 0.000 1.041 109 S CA 2.385 60.593 58.200 0.015 0.000 1.026 109 S CB -1.433 61.776 63.200 0.015 0.000 0.845 109 S HN 0.166 nan 8.310 nan 0.000 0.465 110 A N 0.473 123.300 122.820 0.013 0.000 2.014 110 A HA 0.502 4.820 4.320 -0.003 0.000 0.218 110 A C 2.496 180.087 177.584 0.012 0.000 1.163 110 A CA 1.621 53.665 52.037 0.010 0.000 0.652 110 A CB -0.666 18.337 19.000 0.005 0.000 0.808 110 A HN 0.930 nan 8.150 nan 0.000 0.449 111 A N -0.134 122.695 122.820 0.015 0.000 1.903 111 A HA 0.013 4.331 4.320 -0.003 0.000 0.213 111 A C 2.170 179.767 177.584 0.023 0.000 1.185 111 A CA 0.936 52.986 52.037 0.023 0.000 0.628 111 A CB -0.377 18.642 19.000 0.031 0.000 0.830 111 A HN 0.480 nan 8.150 nan 0.000 0.446 112 R N 0.716 121.228 120.500 0.020 0.000 2.115 112 R HA -0.244 4.095 4.340 -0.003 0.000 0.239 112 R C 2.314 178.623 176.300 0.014 0.000 1.133 112 R CA 2.143 58.253 56.100 0.018 0.000 0.935 112 R CB -0.579 29.730 30.300 0.016 0.000 0.853 112 R HN 0.767 nan 8.270 nan 0.000 0.433 113 K N 0.548 120.955 120.400 0.012 0.000 2.044 113 K HA -0.168 4.151 4.320 -0.003 0.000 0.210 113 K C 1.812 178.417 176.600 0.008 0.000 1.049 113 K CA 1.655 57.948 56.287 0.010 0.000 0.927 113 K CB -0.489 32.017 32.500 0.009 0.000 0.713 113 K HN 0.013 nan 8.250 nan 0.000 0.443 114 L N 1.729 122.958 121.223 0.010 0.000 2.450 114 L HA -0.104 4.235 4.340 -0.003 0.000 0.224 114 L C 2.116 178.990 176.870 0.006 0.000 1.149 114 L CA 0.909 55.753 54.840 0.007 0.000 0.816 114 L CB -0.360 41.705 42.059 0.010 0.000 0.932 114 L HN 0.115 nan 8.230 nan 0.000 0.449 115 V N -2.350 117.569 119.914 0.009 0.000 2.725 115 V HA -0.069 4.050 4.120 -0.003 0.000 0.247 115 V C 1.769 177.863 176.094 0.001 0.000 1.058 115 V CA 0.911 63.215 62.300 0.006 0.000 1.080 115 V CB -0.449 31.381 31.823 0.012 0.000 0.713 115 V HN 0.327 nan 8.190 nan 0.000 0.465 116 D N 0.643 121.045 120.400 0.003 0.000 2.371 116 D HA -0.063 4.575 4.640 -0.003 0.000 0.221 116 D C 1.636 177.935 176.300 -0.001 0.000 0.986 116 D CA 0.664 54.664 54.000 0.001 0.000 0.899 116 D CB 0.190 40.992 40.800 0.003 0.000 0.902 116 D HN 0.537 nan 8.370 nan 0.000 0.530 117 E N -0.608 119.591 120.200 -0.002 0.000 2.498 117 E HA 0.174 4.523 4.350 -0.003 0.000 0.203 117 E C 1.291 177.885 176.600 -0.010 0.000 1.013 117 E CA 0.077 56.474 56.400 -0.005 0.000 0.927 117 E CB 1.099 30.797 29.700 -0.004 0.000 1.012 117 E HN 0.186 nan 8.360 nan 0.000 0.482 118 G N 1.283 110.077 108.800 -0.010 0.000 2.136 118 G HA2 -0.328 3.631 3.960 -0.003 0.000 0.242 118 G HA3 -0.328 3.631 3.960 -0.003 0.000 0.242 118 G C 0.453 175.340 174.900 -0.022 0.000 0.989 118 G CA 0.317 45.407 45.100 -0.016 0.000 0.682 118 G HN 0.389 nan 8.290 nan 0.000 0.522 119 I N -0.912 119.647 120.570 -0.018 0.000 2.315 119 I HA 0.894 5.062 4.170 -0.003 0.000 0.291 119 I C 0.791 176.895 176.117 -0.021 0.000 1.006 119 I CA 0.229 61.516 61.300 -0.023 0.000 1.265 119 I CB 0.796 38.787 38.000 -0.016 0.000 1.387 119 I HN 0.274 nan 8.210 nan 0.000 0.475 120 K N 2.084 122.457 120.400 -0.046 0.000 2.757 120 K HA 0.166 4.485 4.320 -0.003 0.000 0.201 120 K C 1.316 177.835 176.600 -0.136 0.000 1.495 120 K CA 0.934 57.186 56.287 -0.059 0.000 1.090 120 K CB 0.355 32.812 32.500 -0.071 0.000 1.796 120 K HN 0.868 nan 8.250 nan 0.000 0.523 121 T N 0.205 114.641 114.554 -0.197 0.000 2.801 121 T HA 0.109 4.457 4.350 -0.003 0.000 0.324 121 T C 1.367 175.894 174.700 -0.287 0.000 1.088 121 T CA -0.173 61.709 62.100 -0.362 0.000 0.975 121 T CB 0.391 69.081 68.868 -0.298 0.000 1.316 121 T HN 0.077 nan 8.240 nan 0.000 0.533 122 L N -1.399 119.620 121.223 -0.340 0.000 2.168 122 L HA 0.434 4.772 4.340 -0.003 0.000 0.203 122 L C 2.808 179.595 176.870 -0.138 0.000 1.078 122 L CA 1.569 56.305 54.840 -0.174 0.000 0.780 122 L CB -1.945 40.029 42.059 -0.141 0.000 0.939 122 L HN 0.820 nan 8.230 nan 0.000 0.451 123 E N 0.677 120.789 120.200 -0.146 0.000 2.265 123 E HA -0.233 4.115 4.350 -0.003 0.000 0.196 123 E C 1.663 178.208 176.600 -0.092 0.000 0.996 123 E CA 1.574 57.910 56.400 -0.108 0.000 0.832 123 E CB -1.171 28.470 29.700 -0.099 0.000 0.756 123 E HN 0.688 nan 8.360 nan 0.000 0.491 124 D N 0.237 120.577 120.400 -0.100 0.000 2.088 124 D HA -0.099 4.539 4.640 -0.003 0.000 0.191 124 D C 2.099 178.361 176.300 -0.062 0.000 0.992 124 D CA 1.156 55.111 54.000 -0.076 0.000 0.831 124 D CB -0.418 40.338 40.800 -0.074 0.000 0.973 124 D HN 0.417 nan 8.370 nan 0.000 0.447 125 L N 0.499 121.685 121.223 -0.062 0.000 1.991 125 L HA -0.271 4.067 4.340 -0.003 0.000 0.221 125 L C 2.560 179.396 176.870 -0.058 0.000 1.079 125 L CA 1.703 56.513 54.840 -0.050 0.000 0.778 125 L CB -0.441 41.591 42.059 -0.045 0.000 0.893 125 L HN 0.059 nan 8.230 nan 0.000 0.437 126 R N -0.129 120.328 120.500 -0.072 0.000 2.127 126 R HA -0.139 4.200 4.340 -0.003 0.000 0.238 126 R C 1.589 177.854 176.300 -0.058 0.000 1.134 126 R CA 0.864 56.921 56.100 -0.071 0.000 0.975 126 R CB -0.339 29.913 30.300 -0.080 0.000 0.865 126 R HN 0.232 nan 8.270 nan 0.000 0.447 127 K N 0.578 120.946 120.400 -0.053 0.000 2.522 127 K HA 0.084 4.402 4.320 -0.003 0.000 0.194 127 K C 0.280 176.857 176.600 -0.038 0.000 1.026 127 K CA 0.349 56.609 56.287 -0.044 0.000 1.119 127 K CB 0.098 32.572 32.500 -0.043 0.000 0.856 127 K HN 0.243 nan 8.250 nan 0.000 0.513 128 N N 0.460 119.136 118.700 -0.039 0.000 2.466 128 N HA 0.047 4.785 4.740 -0.003 0.000 0.272 128 N C 0.211 175.705 175.510 -0.028 0.000 1.455 128 N CA 0.009 53.040 53.050 -0.030 0.000 0.875 128 N CB 0.878 39.349 38.487 -0.027 0.000 1.372 128 N HN 0.189 nan 8.380 nan 0.000 0.492 129 E N 1.185 121.365 120.200 -0.034 0.000 2.147 129 E HA -0.225 4.123 4.350 -0.003 0.000 0.199 129 E C 1.123 177.711 176.600 -0.020 0.000 1.005 129 E CA 1.436 57.816 56.400 -0.034 0.000 0.810 129 E CB 0.015 29.689 29.700 -0.042 0.000 0.736 129 E HN 0.475 nan 8.360 nan 0.000 0.460 130 D N 0.296 120.688 120.400 -0.015 0.000 2.351 130 D HA -0.150 4.488 4.640 -0.003 0.000 0.216 130 D C 1.561 177.860 176.300 -0.001 0.000 0.968 130 D CA 1.377 55.373 54.000 -0.006 0.000 0.899 130 D CB -0.084 40.713 40.800 -0.005 0.000 0.907 130 D HN 0.159 nan 8.370 nan 0.000 0.514 131 K N 0.438 120.835 120.400 -0.005 0.000 2.353 131 K HA 0.296 4.614 4.320 -0.003 0.000 0.195 131 K C 1.276 177.879 176.600 0.005 0.000 1.031 131 K CA -0.058 56.229 56.287 0.000 0.000 1.079 131 K CB -0.191 32.309 32.500 -0.001 0.000 0.857 131 K HN 0.181 nan 8.250 nan 0.000 0.535 132 L N 2.716 123.940 121.223 0.001 0.000 2.350 132 L HA 0.249 4.588 4.340 -0.003 0.000 0.275 132 L C 0.731 177.614 176.870 0.021 0.000 1.099 132 L CA -0.952 53.890 54.840 0.004 0.000 0.808 132 L CB 1.402 43.454 42.059 -0.012 0.000 1.149 132 L HN 0.601 nan 8.230 nan 0.000 0.442 133 N N 0.231 118.955 118.700 0.039 0.000 2.317 133 N HA -0.073 4.666 4.740 -0.003 0.000 0.245 133 N C 0.846 176.423 175.510 0.111 0.000 1.294 133 N CA -0.583 52.517 53.050 0.083 0.000 0.924 133 N CB 0.806 39.351 38.487 0.098 0.000 1.186 133 N HN 0.649 nan 8.380 nan 0.000 0.495 134 H N -1.049 118.062 119.070 0.069 0.000 2.387 134 H HA -0.200 4.355 4.556 -0.002 0.000 0.299 134 H C 2.027 177.436 175.328 0.135 0.000 1.090 134 H CA 2.075 58.168 56.048 0.075 0.000 1.332 134 H CB -0.210 29.586 29.762 0.057 0.000 1.386 134 H HN 0.709 nan 8.280 nan 0.000 0.516 135 H N 0.711 119.863 119.070 0.137 0.000 2.256 135 H HA -0.123 4.432 4.556 -0.002 0.000 0.299 135 H C 2.130 177.477 175.328 0.031 0.000 1.071 135 H CA 2.345 58.448 56.048 0.092 0.000 1.280 135 H CB -0.402 29.416 29.762 0.092 0.000 1.370 135 H HN 0.530 nan 8.280 nan 0.000 0.490 136 Q N 0.071 119.881 119.800 0.018 0.000 2.133 136 Q HA -0.222 4.116 4.340 -0.003 0.000 0.208 136 Q C 2.578 178.563 176.000 -0.025 0.000 0.991 136 Q CA 1.831 57.600 55.803 -0.056 0.000 0.867 136 Q CB -0.135 28.579 28.738 -0.040 0.000 0.911 136 Q HN 0.383 nan 8.270 nan 0.000 0.417 137 R N 0.481 120.961 120.500 -0.033 0.000 2.103 137 R HA -0.192 4.146 4.340 -0.003 0.000 0.234 137 R C 2.198 178.427 176.300 -0.118 0.000 1.132 137 R CA 1.830 57.874 56.100 -0.093 0.000 0.925 137 R CB -0.216 30.002 30.300 -0.137 0.000 0.842 137 R HN 0.223 nan 8.270 nan 0.000 0.430 138 I N 0.250 120.749 120.570 -0.119 0.000 2.226 138 I HA -0.165 4.004 4.170 -0.003 0.000 0.245 138 I C 2.491 178.618 176.117 0.017 0.000 1.100 138 I CA 1.671 62.935 61.300 -0.059 0.000 1.374 138 I CB -1.787 36.243 38.000 0.051 0.000 1.057 138 I HN 0.461 nan 8.210 nan 0.000 0.413 139 G N 1.568 110.439 108.800 0.117 0.000 2.476 139 G HA2 -0.288 3.671 3.960 -0.003 0.000 0.218 139 G HA3 -0.288 3.671 3.960 -0.003 0.000 0.218 139 G C 1.804 176.714 174.900 0.017 0.000 1.164 139 G CA 0.967 46.151 45.100 0.140 0.000 0.768 139 G HN 0.369 nan 8.290 nan 0.000 0.560 140 L N 0.678 121.897 121.223 -0.006 0.000 2.046 140 L HA 0.063 4.401 4.340 -0.003 0.000 0.208 140 L C 2.616 179.413 176.870 -0.122 0.000 1.077 140 L CA 2.552 57.377 54.840 -0.026 0.000 0.747 140 L CB -0.422 41.601 42.059 -0.060 0.000 0.896 140 L HN 0.245 nan 8.230 nan 0.000 0.432 141 K N -1.531 118.723 120.400 -0.244 0.000 2.281 141 K HA -0.192 4.127 4.320 -0.003 0.000 0.203 141 K C 0.257 176.452 176.600 -0.675 0.000 1.046 141 K CA 1.547 57.544 56.287 -0.483 0.000 0.938 141 K CB -0.062 32.032 32.500 -0.676 0.000 0.737 141 K HN 0.509 nan 8.250 nan 0.000 0.458 142 Y N -1.273 118.785 120.300 -0.404 0.000 2.715 142 Y HA 0.127 4.675 4.550 -0.003 0.000 0.255 142 Y C 0.688 176.278 175.900 -0.516 0.000 1.139 142 Y CA -0.945 56.812 58.100 -0.570 0.000 1.151 142 Y CB -0.150 37.714 38.460 -0.993 0.000 1.201 142 Y HN -0.036 nan 8.280 nan 0.000 0.556 143 F N 1.689 121.486 119.950 -0.256 0.000 2.063 143 F HA -0.366 4.160 4.527 -0.003 0.000 0.297 143 F C 1.751 177.533 175.800 -0.030 0.000 1.099 143 F CA 2.327 60.259 58.000 -0.113 0.000 1.220 143 F CB 0.115 39.075 39.000 -0.068 0.000 0.972 143 F HN 0.132 nan 8.300 nan 0.000 0.487 144 E N 0.350 120.630 120.200 0.134 0.000 2.005 144 E HA -0.226 4.122 4.350 -0.003 0.000 0.198 144 E C 1.996 178.598 176.600 0.004 0.000 1.010 144 E CA 1.712 58.150 56.400 0.062 0.000 0.825 144 E CB -0.802 28.977 29.700 0.132 0.000 0.769 144 E HN 0.344 nan 8.360 nan 0.000 0.456 145 D N -0.330 120.106 120.400 0.060 0.000 2.191 145 D HA -0.184 4.455 4.640 -0.003 0.000 0.195 145 D C 1.262 177.704 176.300 0.237 0.000 1.003 145 D CA 0.914 54.993 54.000 0.133 0.000 0.867 145 D CB -0.210 40.686 40.800 0.160 0.000 0.926 145 D HN 0.102 nan 8.370 nan 0.000 0.450 146 F N 0.859 120.780 119.950 -0.048 0.000 2.802 146 F HA 0.077 4.603 4.527 -0.002 0.000 0.300 146 F C 1.904 177.612 175.800 -0.153 0.000 1.168 146 F CA 0.178 58.120 58.000 -0.095 0.000 1.433 146 F CB -0.383 38.556 39.000 -0.101 0.000 1.115 146 F HN 0.070 nan 8.300 nan 0.000 0.582 147 E N -0.209 120.001 120.200 0.017 0.000 2.415 147 E HA 0.001 4.349 4.350 -0.003 0.000 0.197 147 E C 0.495 177.084 176.600 -0.018 0.000 1.007 147 E CA 0.080 56.434 56.400 -0.078 0.000 0.890 147 E CB 0.348 29.923 29.700 -0.209 0.000 0.891 147 E HN 0.294 nan 8.360 nan 0.000 0.496 148 K N 1.521 121.938 120.400 0.028 0.000 2.237 148 K HA 0.249 4.567 4.320 -0.003 0.000 0.270 148 K C 0.238 176.853 176.600 0.026 0.000 1.015 148 K CA -0.535 55.773 56.287 0.034 0.000 0.949 148 K CB 0.952 33.485 32.500 0.055 0.000 0.976 148 K HN -0.223 nan 8.250 nan 0.000 0.472 149 R N 1.637 122.151 120.500 0.023 0.000 2.528 149 R HA 0.382 4.720 4.340 -0.003 0.000 0.271 149 R C 0.141 176.460 176.300 0.032 0.000 1.056 149 R CA -0.607 55.504 56.100 0.019 0.000 1.117 149 R CB 0.428 30.741 30.300 0.021 0.000 1.085 149 R HN 0.592 nan 8.270 nan 0.000 0.530 150 I N 3.672 124.257 120.570 0.026 0.000 2.312 150 I HA 0.274 4.442 4.170 -0.003 0.000 0.290 150 I C -2.040 174.109 176.117 0.054 0.000 1.008 150 I CA -2.287 59.035 61.300 0.036 0.000 1.226 150 I CB 1.591 39.595 38.000 0.006 0.000 1.371 150 I HN 0.128 nan 8.210 nan 0.000 0.468 151 P HA 0.165 nan 4.420 nan 0.000 0.279 151 P C 0.472 177.829 177.300 0.095 0.000 1.239 151 P CA -0.615 62.531 63.100 0.077 0.000 0.789 151 P CB 0.909 32.658 31.700 0.081 0.000 0.933 152 R N 3.704 124.273 120.500 0.115 0.000 2.134 152 R HA -0.241 4.097 4.340 -0.003 0.000 0.248 152 R C 1.239 177.626 176.300 0.145 0.000 1.143 152 R CA 1.874 58.074 56.100 0.165 0.000 0.957 152 R CB -1.083 29.348 30.300 0.218 0.000 0.867 152 R HN 0.336 nan 8.270 nan 0.000 0.441 153 E N 0.695 120.958 120.200 0.104 0.000 2.171 153 E HA -0.226 4.122 4.350 -0.003 0.000 0.197 153 E C 1.850 178.493 176.600 0.073 0.000 0.997 153 E CA 1.740 58.193 56.400 0.088 0.000 0.810 153 E CB -0.104 29.645 29.700 0.082 0.000 0.738 153 E HN 0.689 nan 8.360 nan 0.000 0.467 154 E N -0.225 120.018 120.200 0.072 0.000 2.060 154 E HA -0.034 4.314 4.350 -0.003 0.000 0.189 154 E C 2.100 178.687 176.600 -0.022 0.000 0.974 154 E CA 0.319 56.733 56.400 0.024 0.000 0.808 154 E CB 0.024 29.759 29.700 0.057 0.000 0.768 154 E HN 0.074 nan 8.360 nan 0.000 0.453 155 M N 0.528 120.118 119.600 -0.018 0.000 2.144 155 M HA -0.173 4.306 4.480 -0.003 0.000 0.260 155 M C 2.156 178.365 176.300 -0.153 0.000 1.067 155 M CA 1.145 56.351 55.300 -0.157 0.000 1.095 155 M CB -0.673 31.799 32.600 -0.213 0.000 1.365 155 M HN 0.144 nan 8.290 nan 0.000 0.406 156 L N 0.164 121.410 121.223 0.040 0.000 1.994 156 L HA -0.211 4.128 4.340 -0.003 0.000 0.208 156 L C 2.472 179.344 176.870 0.003 0.000 1.071 156 L CA 1.881 56.779 54.840 0.096 0.000 0.745 156 L CB -1.265 40.878 42.059 0.140 0.000 0.892 156 L HN 0.409 nan 8.230 nan 0.000 0.431 157 Q N -1.143 118.643 119.800 -0.024 0.000 2.170 157 Q HA -0.191 4.148 4.340 -0.003 0.000 0.203 157 Q C 2.147 178.077 176.000 -0.116 0.000 0.976 157 Q CA 1.678 57.441 55.803 -0.065 0.000 0.858 157 Q CB -0.241 28.449 28.738 -0.080 0.000 0.907 157 Q HN 0.605 nan 8.270 nan 0.000 0.433 158 M N -0.100 119.440 119.600 -0.100 0.000 2.117 158 M HA -0.196 4.283 4.480 -0.003 0.000 0.262 158 M C 2.217 178.400 176.300 -0.194 0.000 1.065 158 M CA 1.814 57.054 55.300 -0.100 0.000 1.114 158 M CB -0.810 31.861 32.600 0.118 0.000 1.361 158 M HN 0.131 nan 8.290 nan 0.000 0.408 159 Q N 1.130 120.836 119.800 -0.156 0.000 2.124 159 Q HA -0.205 4.133 4.340 -0.003 0.000 0.202 159 Q C 1.222 177.154 176.000 -0.113 0.000 0.977 159 Q CA 1.968 57.698 55.803 -0.122 0.000 0.850 159 Q CB -0.090 28.620 28.738 -0.047 0.000 0.901 159 Q HN 0.498 nan 8.270 nan 0.000 0.429 160 D N 0.362 120.698 120.400 -0.106 0.000 2.219 160 D HA -0.073 4.565 4.640 -0.003 0.000 0.205 160 D C 1.805 177.995 176.300 -0.183 0.000 0.970 160 D CA 0.810 54.747 54.000 -0.105 0.000 0.851 160 D CB 0.010 40.761 40.800 -0.082 0.000 0.943 160 D HN 0.400 nan 8.370 nan 0.000 0.488 161 I N 0.064 120.451 120.570 -0.304 0.000 2.333 161 I HA -0.178 3.991 4.170 -0.003 0.000 0.246 161 I C 2.303 178.186 176.117 -0.390 0.000 1.106 161 I CA 0.397 61.451 61.300 -0.411 0.000 1.411 161 I CB 0.028 37.625 38.000 -0.672 0.000 1.082 161 I HN -0.136 nan 8.210 nan 0.000 0.420 162 V N 1.327 121.001 119.914 -0.400 0.000 2.343 162 V HA -0.265 3.853 4.120 -0.003 0.000 0.247 162 V C 2.369 178.365 176.094 -0.163 0.000 1.051 162 V CA 1.687 63.830 62.300 -0.263 0.000 1.036 162 V CB -0.559 31.160 31.823 -0.173 0.000 0.654 162 V HN 0.345 nan 8.190 nan 0.000 0.451 163 L N 1.181 122.329 121.223 -0.125 0.000 1.994 163 L HA -0.173 4.165 4.340 -0.003 0.000 0.208 163 L C 2.634 179.463 176.870 -0.068 0.000 1.071 163 L CA 2.102 56.900 54.840 -0.070 0.000 0.745 163 L CB -1.108 40.935 42.059 -0.026 0.000 0.892 163 L HN 0.515 nan 8.230 nan 0.000 0.431 164 N N 0.193 118.844 118.700 -0.083 0.000 2.272 164 N HA -0.237 4.502 4.740 -0.003 0.000 0.185 164 N C 1.448 176.918 175.510 -0.066 0.000 1.014 164 N CA 1.563 54.573 53.050 -0.066 0.000 0.870 164 N CB -0.121 38.325 38.487 -0.068 0.000 0.975 164 N HN 0.429 nan 8.380 nan 0.000 0.433 165 E N 0.366 120.508 120.200 -0.097 0.000 2.086 165 E HA 0.017 4.365 4.350 -0.003 0.000 0.190 165 E C 2.182 178.743 176.600 -0.066 0.000 0.975 165 E CA 0.415 56.764 56.400 -0.084 0.000 0.813 165 E CB -0.252 29.381 29.700 -0.112 0.000 0.768 165 E HN 0.194 nan 8.360 nan 0.000 0.457 166 V N 2.000 121.857 119.914 -0.093 0.000 2.407 166 V HA -0.248 3.870 4.120 -0.003 0.000 0.248 166 V C 2.495 178.614 176.094 0.042 0.000 1.055 166 V CA 1.675 63.913 62.300 -0.103 0.000 1.049 166 V CB -0.386 31.334 31.823 -0.171 0.000 0.662 166 V HN 0.195 nan 8.190 nan 0.000 0.455 167 K N 0.146 120.564 120.400 0.029 0.000 2.032 167 K HA -0.214 4.104 4.320 -0.003 0.000 0.209 167 K C 2.161 178.799 176.600 0.065 0.000 1.048 167 K CA 1.612 57.933 56.287 0.057 0.000 0.927 167 K CB -0.144 32.372 32.500 0.027 0.000 0.712 167 K HN 0.408 nan 8.250 nan 0.000 0.441 168 K N 0.383 120.806 120.400 0.038 0.000 2.360 168 K HA -0.128 4.191 4.320 -0.003 0.000 0.201 168 K C 1.925 178.558 176.600 0.055 0.000 1.046 168 K CA 0.875 57.182 56.287 0.033 0.000 0.940 168 K CB 0.010 32.516 32.500 0.011 0.000 0.748 168 K HN 0.222 nan 8.250 nan 0.000 0.465 169 L N -0.138 121.143 121.223 0.097 0.000 2.202 169 L HA 0.029 4.368 4.340 -0.003 0.000 0.205 169 L C 0.173 177.128 176.870 0.142 0.000 1.083 169 L CA 0.402 55.321 54.840 0.132 0.000 0.790 169 L CB 0.318 42.501 42.059 0.207 0.000 0.942 169 L HN 0.114 nan 8.230 nan 0.000 0.452 170 D N -1.725 118.788 120.400 0.189 0.000 2.127 170 D HA 0.060 4.698 4.640 -0.003 0.000 0.167 170 D C -2.274 174.096 176.300 0.117 0.000 1.210 170 D CA -0.831 53.228 54.000 0.099 0.000 0.976 170 D CB 1.056 41.833 40.800 -0.037 0.000 1.975 170 D HN -0.248 nan 8.370 nan 0.000 0.527 171 P HA -0.088 nan 4.420 nan 0.000 0.226 171 P C 0.888 178.180 177.300 -0.013 0.000 1.146 171 P CA 0.759 63.881 63.100 0.036 0.000 0.773 171 P CB 0.474 32.182 31.700 0.014 0.000 0.772 172 E N -1.872 118.273 120.200 -0.092 0.000 2.481 172 E HA -0.024 4.325 4.350 -0.003 0.000 0.195 172 E C -0.075 176.333 176.600 -0.321 0.000 1.047 172 E CA -0.090 56.163 56.400 -0.244 0.000 0.867 172 E CB -0.590 28.867 29.700 -0.404 0.000 0.858 172 E HN 0.164 nan 8.360 nan 0.000 0.513 173 Y N 0.157 120.375 120.300 -0.136 0.000 2.442 173 Y HA 0.210 4.758 4.550 -0.003 0.000 0.330 173 Y C 0.303 176.147 175.900 -0.094 0.000 1.129 173 Y CA -0.147 57.913 58.100 -0.067 0.000 1.365 173 Y CB 0.407 38.885 38.460 0.031 0.000 1.233 173 Y HN -0.090 nan 8.280 nan 0.000 0.529 174 I N 3.592 124.192 120.570 0.051 0.000 2.377 174 I HA 0.590 4.758 4.170 -0.003 0.000 0.293 174 I C -0.363 175.765 176.117 0.018 0.000 0.987 174 I CA -0.627 60.661 61.300 -0.020 0.000 1.185 174 I CB 1.367 39.253 38.000 -0.189 0.000 1.341 174 I HN 0.629 nan 8.210 nan 0.000 0.455 175 A N 4.204 127.077 122.820 0.089 0.000 2.343 175 A HA 0.824 5.143 4.320 -0.003 0.000 0.308 175 A C -0.586 177.098 177.584 0.167 0.000 1.092 175 A CA -0.456 51.646 52.037 0.108 0.000 0.751 175 A CB 1.117 20.131 19.000 0.022 0.000 1.203 175 A HN 0.613 nan 8.150 nan 0.000 0.452 176 T N 1.902 116.581 114.554 0.208 0.000 2.840 176 T HA 0.431 4.779 4.350 -0.003 0.000 0.287 176 T C -0.419 174.362 174.700 0.135 0.000 0.991 176 T CA -0.416 61.792 62.100 0.179 0.000 0.964 176 T CB 1.327 70.310 68.868 0.192 0.000 0.954 176 T HN 0.441 nan 8.240 nan 0.000 0.438 177 V N 3.677 123.681 119.914 0.150 0.000 2.405 177 V HA 0.147 4.265 4.120 -0.003 0.000 0.264 177 V C 0.826 177.061 176.094 0.236 0.000 1.048 177 V CA -0.395 61.989 62.300 0.141 0.000 0.966 177 V CB -0.766 31.117 31.823 0.100 0.000 1.015 177 V HN 1.086 nan 8.190 nan 0.000 0.477 178 C N 3.450 122.858 119.300 0.180 0.000 1.735 178 C HA 0.918 5.376 4.460 -0.003 0.000 0.301 178 C C 1.276 176.395 174.990 0.215 0.000 3.001 178 C CA 0.164 59.300 59.018 0.197 0.000 1.848 178 C CB -0.314 27.538 27.740 0.187 0.000 2.299 178 C HN 1.279 nan 8.230 nan 0.000 0.308 179 G N 0.394 109.301 108.800 0.179 0.000 2.880 179 G HA2 -0.137 3.822 3.960 -0.003 0.000 0.617 179 G HA3 -0.137 3.822 3.960 -0.003 0.000 0.617 179 G C 0.701 175.686 174.900 0.141 0.000 1.493 179 G CA 0.491 45.681 45.100 0.148 0.000 0.916 179 G HN 1.689 nan 8.290 nan 0.000 0.553 180 S N -0.494 115.267 115.700 0.101 0.000 2.423 180 S HA -0.261 4.207 4.470 -0.003 0.000 0.238 180 S C 2.092 176.746 174.600 0.091 0.000 1.028 180 S CA 2.442 60.681 58.200 0.066 0.000 1.000 180 S CB -0.408 62.828 63.200 0.059 0.000 0.797 180 S HN 1.780 nan 8.310 nan 0.000 0.487 181 F N 2.795 122.748 119.950 0.005 0.000 2.134 181 F HA -0.027 4.498 4.527 -0.003 0.000 0.299 181 F C 2.595 178.399 175.800 0.006 0.000 1.097 181 F CA 1.611 59.615 58.000 0.006 0.000 1.264 181 F CB -0.435 38.573 39.000 0.014 0.000 1.001 181 F HN 0.117 nan 8.300 nan 0.000 0.479 182 R N 0.662 121.170 120.500 0.013 0.000 2.105 182 R HA -0.137 4.202 4.340 -0.003 0.000 0.239 182 R C 2.129 178.310 176.300 -0.199 0.000 1.135 182 R CA 1.631 57.653 56.100 -0.130 0.000 0.967 182 R CB -0.263 30.085 30.300 0.080 0.000 0.861 182 R HN 0.308 nan 8.270 nan 0.000 0.442 183 R N -0.845 119.580 120.500 -0.126 0.000 2.339 183 R HA 0.022 4.361 4.340 -0.003 0.000 0.199 183 R C 1.016 177.224 176.300 -0.155 0.000 1.018 183 R CA 0.659 56.681 56.100 -0.131 0.000 1.036 183 R CB 0.245 30.484 30.300 -0.102 0.000 0.899 183 R HN 0.582 nan 8.270 nan 0.000 0.473 184 G N 0.254 108.918 108.800 -0.228 0.000 2.194 184 G HA2 -0.314 3.645 3.960 -0.003 0.000 0.236 184 G HA3 -0.314 3.645 3.960 -0.003 0.000 0.236 184 G C 0.384 175.210 174.900 -0.124 0.000 0.987 184 G CA -0.132 44.850 45.100 -0.197 0.000 0.635 184 G HN 0.555 nan 8.290 nan 0.000 0.520 185 A N 0.191 122.966 122.820 -0.074 0.000 2.609 185 A HA 0.401 4.719 4.320 -0.003 0.000 0.232 185 A C 1.253 178.851 177.584 0.024 0.000 1.041 185 A CA 1.759 53.793 52.037 -0.005 0.000 0.753 185 A CB 0.207 19.228 19.000 0.037 0.000 0.966 185 A HN 0.623 nan 8.150 nan 0.000 0.510 186 E N 0.386 120.601 120.200 0.025 0.000 2.274 186 E HA 0.030 4.378 4.350 -0.003 0.000 0.194 186 E C 0.588 177.227 176.600 0.065 0.000 0.996 186 E CA 1.292 57.714 56.400 0.037 0.000 0.840 186 E CB 0.002 29.715 29.700 0.021 0.000 0.772 186 E HN 0.899 nan 8.360 nan 0.000 0.491 187 S N -2.396 113.346 115.700 0.071 0.000 2.565 187 S HA 0.730 5.199 4.470 -0.003 0.000 0.269 187 S C -0.709 173.938 174.600 0.078 0.000 1.153 187 S CA -0.817 57.429 58.200 0.076 0.000 0.835 187 S CB 1.677 64.908 63.200 0.051 0.000 1.122 187 S HN -0.088 nan 8.310 nan 0.000 0.462 188 S N -0.197 115.543 115.700 0.066 0.000 2.661 188 S HA 0.759 5.228 4.470 -0.003 0.000 0.285 188 S C 0.963 175.569 174.600 0.011 0.000 1.138 188 S CA -0.475 57.754 58.200 0.048 0.000 0.855 188 S CB 1.344 64.578 63.200 0.056 0.000 1.136 188 S HN 1.170 nan 8.310 nan 0.000 0.484 189 G N 0.303 109.099 108.800 -0.006 0.000 2.408 189 G HA2 0.276 4.234 3.960 -0.003 0.000 0.213 189 G HA3 0.276 4.234 3.960 -0.003 0.000 0.213 189 G C -0.106 174.747 174.900 -0.078 0.000 1.177 189 G CA 0.929 46.007 45.100 -0.037 0.000 0.802 189 G HN 0.780 nan 8.290 nan 0.000 0.533 190 D N -2.309 118.045 120.400 -0.076 0.000 2.825 190 D HA 0.448 5.087 4.640 -0.003 0.000 0.327 190 D C -0.725 175.520 176.300 -0.091 0.000 1.277 190 D CA -0.861 53.071 54.000 -0.112 0.000 0.950 190 D CB 0.811 41.529 40.800 -0.138 0.000 1.438 190 D HN 0.027 nan 8.370 nan 0.000 0.526 191 M N 0.721 120.263 119.600 -0.098 0.000 2.078 191 M HA 0.355 4.834 4.480 -0.003 0.000 0.320 191 M C -1.702 174.570 176.300 -0.047 0.000 0.969 191 M CA -0.585 54.662 55.300 -0.088 0.000 0.929 191 M CB 1.220 33.772 32.600 -0.080 0.000 1.504 191 M HN 0.343 nan 8.290 nan 0.000 0.419 192 D N 4.642 125.025 120.400 -0.027 0.000 2.443 192 D HA 0.392 5.031 4.640 -0.003 0.000 0.221 192 D C -1.309 174.991 176.300 0.000 0.000 1.097 192 D CA -0.086 53.910 54.000 -0.006 0.000 0.865 192 D CB 1.145 41.965 40.800 0.034 0.000 1.034 192 D HN 0.366 nan 8.370 nan 0.000 0.511 193 V N 4.359 124.272 119.914 -0.001 0.000 2.398 193 V HA 0.382 4.501 4.120 -0.003 0.000 0.286 193 V C -0.004 176.094 176.094 0.007 0.000 1.026 193 V CA -0.886 61.424 62.300 0.016 0.000 0.868 193 V CB 1.375 33.212 31.823 0.023 0.000 0.982 193 V HN 0.362 nan 8.190 nan 0.000 0.443 194 L N 5.576 126.820 121.223 0.034 0.000 2.289 194 L HA 0.613 4.951 4.340 -0.003 0.000 0.285 194 L C -0.388 176.613 176.870 0.218 0.000 1.049 194 L CA 0.079 54.957 54.840 0.064 0.000 0.804 194 L CB 1.361 43.403 42.059 -0.029 0.000 1.195 194 L HN 0.566 nan 8.230 nan 0.000 0.428 195 L N 2.350 123.702 121.223 0.214 0.000 2.370 195 L HA 0.877 5.215 4.340 -0.003 0.000 0.266 195 L C -0.288 176.668 176.870 0.143 0.000 1.002 195 L CA 0.250 55.183 54.840 0.154 0.000 0.818 195 L CB 2.363 44.446 42.059 0.039 0.000 1.325 195 L HN 0.635 nan 8.230 nan 0.000 0.418 196 T N 1.602 116.154 114.554 -0.004 0.000 2.762 196 T HA 0.510 4.858 4.350 -0.003 0.000 0.301 196 T C -2.172 172.597 174.700 0.114 0.000 1.299 196 T CA -0.408 61.670 62.100 -0.037 0.000 1.005 196 T CB 0.836 69.425 68.868 -0.464 0.000 1.377 196 T HN 0.772 nan 8.240 nan 0.000 0.504 197 H N 0.849 119.931 119.070 0.020 0.000 3.112 197 H HA 0.317 4.871 4.556 -0.004 0.000 0.347 197 H C -2.426 172.900 175.328 -0.004 0.000 1.188 197 H CA -1.365 54.677 56.048 -0.011 0.000 1.240 197 H CB 2.638 32.366 29.762 -0.057 0.000 1.920 197 H HN 0.328 nan 8.280 nan 0.000 0.535 198 P HA -0.098 nan 4.420 nan 0.000 0.220 198 P C 0.840 178.267 177.300 0.213 0.000 1.148 198 P CA 0.916 64.040 63.100 0.039 0.000 0.803 198 P CB 0.485 32.137 31.700 -0.081 0.000 0.782 199 N N -1.077 117.942 118.700 0.531 0.000 2.520 199 N HA -0.074 4.665 4.740 -0.003 0.000 0.185 199 N C -0.016 175.625 175.510 0.217 0.000 1.068 199 N CA 0.495 53.683 53.050 0.230 0.000 0.911 199 N CB -0.485 38.005 38.487 0.004 0.000 0.961 199 N HN 0.195 nan 8.380 nan 0.000 0.446 200 F N 1.260 121.243 119.950 0.054 0.000 2.427 200 F HA 0.413 4.935 4.527 -0.009 0.000 0.348 200 F C 0.085 175.901 175.800 0.026 0.000 1.125 200 F CA -0.933 57.078 58.000 0.018 0.000 0.989 200 F CB 0.873 39.877 39.000 0.008 0.000 1.165 200 F HN -0.183 nan 8.300 nan 0.000 0.442 201 T N 0.450 114.727 114.554 -0.462 0.000 2.865 201 T HA 0.304 4.653 4.350 -0.003 0.000 0.294 201 T C 0.734 175.093 174.700 -0.568 0.000 1.119 201 T CA -0.101 61.715 62.100 -0.472 0.000 1.007 201 T CB 1.189 69.949 68.868 -0.181 0.000 1.225 201 T HN 0.557 nan 8.240 nan 0.000 0.515 202 S N -0.947 114.522 115.700 -0.385 0.000 2.584 202 S HA -0.083 4.386 4.470 -0.003 0.000 0.240 202 S C 1.268 175.771 174.600 -0.162 0.000 0.975 202 S CA 1.244 59.280 58.200 -0.274 0.000 0.949 202 S CB -0.661 62.429 63.200 -0.184 0.000 0.761 202 S HN 0.786 nan 8.310 nan 0.000 0.536 203 E N 0.594 120.713 120.200 -0.136 0.000 2.162 203 E HA 0.050 4.398 4.350 -0.003 0.000 0.193 203 E C 1.859 178.441 176.600 -0.029 0.000 0.953 203 E CA 0.612 56.973 56.400 -0.065 0.000 0.849 203 E CB 0.157 29.831 29.700 -0.043 0.000 0.810 203 E HN 0.601 nan 8.360 nan 0.000 0.470 204 S N 0.573 116.263 115.700 -0.017 0.000 2.502 204 S HA -0.148 4.321 4.470 -0.003 0.000 0.219 204 S C 0.495 175.169 174.600 0.124 0.000 1.064 204 S CA 1.138 59.386 58.200 0.080 0.000 1.173 204 S CB -0.306 63.026 63.200 0.219 0.000 1.118 204 S HN 0.260 nan 8.310 nan 0.000 0.406 205 S N 1.630 117.498 115.700 0.280 0.000 3.823 205 S HA -0.056 4.413 4.470 -0.003 0.000 0.560 205 S C -0.323 174.396 174.600 0.198 0.000 0.724 205 S CA 0.656 59.040 58.200 0.307 0.000 1.394 205 S CB -1.387 61.882 63.200 0.115 0.000 0.856 205 S HN 0.757 nan 8.310 nan 0.000 0.768 206 K N -0.361 120.141 120.400 0.170 0.000 2.701 206 K HA 0.004 4.322 4.320 -0.003 0.000 0.157 206 K C -0.938 175.588 176.600 -0.123 0.000 1.677 206 K CA -0.446 55.842 56.287 0.001 0.000 0.619 206 K CB -1.075 31.436 32.500 0.020 0.000 1.295 206 K HN 0.499 nan 8.250 nan 0.000 0.352 207 Q N 0.873 120.476 119.800 -0.329 0.000 2.928 207 Q HA 0.224 4.563 4.340 -0.003 0.000 0.353 207 Q C -2.220 173.528 176.000 -0.420 0.000 0.870 207 Q CA -1.882 53.703 55.803 -0.363 0.000 0.963 207 Q CB 1.408 29.927 28.738 -0.365 0.000 1.419 207 Q HN 0.024 nan 8.270 nan 0.000 0.396 208 P HA -0.272 nan 4.420 nan 0.000 0.217 208 P C 1.040 177.973 177.300 -0.611 0.000 1.162 208 P CA 1.366 64.138 63.100 -0.546 0.000 0.901 208 P CB 0.219 31.677 31.700 -0.404 0.000 0.793 209 K N -0.473 119.730 120.400 -0.328 0.000 2.127 209 K HA -0.168 4.151 4.320 -0.003 0.000 0.208 209 K C 2.254 178.754 176.600 -0.167 0.000 1.047 209 K CA 1.144 57.316 56.287 -0.192 0.000 0.927 209 K CB -1.214 31.213 32.500 -0.122 0.000 0.716 209 K HN 0.278 nan 8.250 nan 0.000 0.450 210 L N 0.415 121.513 121.223 -0.207 0.000 2.013 210 L HA -0.250 4.089 4.340 -0.003 0.000 0.212 210 L C 2.544 179.401 176.870 -0.022 0.000 1.073 210 L CA 1.041 55.827 54.840 -0.090 0.000 0.753 210 L CB -0.442 41.502 42.059 -0.192 0.000 0.890 210 L HN 0.156 nan 8.230 nan 0.000 0.432 211 L N -0.863 120.253 121.223 -0.179 0.000 2.049 211 L HA -0.164 4.175 4.340 -0.003 0.000 0.203 211 L C 2.410 179.241 176.870 -0.065 0.000 1.074 211 L CA 1.723 56.483 54.840 -0.133 0.000 0.749 211 L CB -0.834 41.132 42.059 -0.156 0.000 0.907 211 L HN 0.235 nan 8.230 nan 0.000 0.439 212 H N -0.828 118.177 119.070 -0.108 0.000 2.390 212 H HA -0.217 4.339 4.556 -0.000 0.000 0.298 212 H C 2.303 177.562 175.328 -0.116 0.000 1.106 212 H CA 1.362 57.338 56.048 -0.120 0.000 1.297 212 H CB -0.138 29.573 29.762 -0.085 0.000 1.375 212 H HN 0.328 nan 8.280 nan 0.000 0.509 213 R N 0.982 121.504 120.500 0.037 0.000 2.091 213 R HA -0.141 4.197 4.340 -0.003 0.000 0.238 213 R C 2.159 178.439 176.300 -0.034 0.000 1.136 213 R CA 1.565 57.674 56.100 0.016 0.000 0.959 213 R CB -0.191 30.140 30.300 0.052 0.000 0.856 213 R HN 0.154 nan 8.270 nan 0.000 0.437 214 V N 0.168 120.027 119.914 -0.091 0.000 2.358 214 V HA -0.206 3.912 4.120 -0.003 0.000 0.246 214 V C 2.412 178.408 176.094 -0.164 0.000 1.047 214 V CA 1.525 63.726 62.300 -0.166 0.000 1.035 214 V CB -0.251 31.397 31.823 -0.291 0.000 0.658 214 V HN 0.182 nan 8.190 nan 0.000 0.452 215 V N 0.359 120.139 119.914 -0.224 0.000 2.252 215 V HA -0.335 3.783 4.120 -0.003 0.000 0.249 215 V C 2.460 178.424 176.094 -0.216 0.000 1.056 215 V CA 2.444 64.528 62.300 -0.362 0.000 1.022 215 V CB -0.789 30.717 31.823 -0.528 0.000 0.641 215 V HN 0.648 nan 8.190 nan 0.000 0.445 216 E N -0.175 119.938 120.200 -0.146 0.000 2.118 216 E HA -0.328 4.021 4.350 -0.003 0.000 0.195 216 E C 2.226 178.793 176.600 -0.054 0.000 0.992 216 E CA 1.512 57.863 56.400 -0.082 0.000 0.804 216 E CB -0.208 29.465 29.700 -0.046 0.000 0.741 216 E HN 0.620 nan 8.360 nan 0.000 0.458 217 Q N 1.213 120.979 119.800 -0.057 0.000 2.167 217 Q HA -0.099 4.240 4.340 -0.003 0.000 0.202 217 Q C 1.944 177.929 176.000 -0.026 0.000 0.970 217 Q CA 1.121 56.902 55.803 -0.036 0.000 0.855 217 Q CB -0.112 28.604 28.738 -0.036 0.000 0.911 217 Q HN 0.305 nan 8.270 nan 0.000 0.438 218 L N -0.064 121.139 121.223 -0.033 0.000 2.093 218 L HA -0.173 4.166 4.340 -0.003 0.000 0.208 218 L C 2.503 179.411 176.870 0.063 0.000 1.085 218 L CA 1.334 56.196 54.840 0.037 0.000 0.755 218 L CB -0.502 41.609 42.059 0.087 0.000 0.904 218 L HN 0.329 nan 8.230 nan 0.000 0.435 219 Q N -0.086 119.720 119.800 0.010 0.000 2.079 219 Q HA -0.222 4.117 4.340 -0.003 0.000 0.200 219 Q C 2.429 178.448 176.000 0.033 0.000 0.974 219 Q CA 1.803 57.622 55.803 0.027 0.000 0.840 219 Q CB -0.313 28.431 28.738 0.009 0.000 0.898 219 Q HN 0.326 nan 8.270 nan 0.000 0.430 220 K N 1.119 121.529 120.400 0.016 0.000 2.147 220 K HA -0.095 4.223 4.320 -0.003 0.000 0.205 220 K C 1.964 178.579 176.600 0.026 0.000 1.049 220 K CA 1.341 57.638 56.287 0.017 0.000 0.936 220 K CB -0.939 31.565 32.500 0.006 0.000 0.722 220 K HN 0.385 nan 8.250 nan 0.000 0.446 221 V N -1.845 118.089 119.914 0.032 0.000 3.461 221 V HA 0.336 4.455 4.120 -0.003 0.000 0.267 221 V C 0.872 177.005 176.094 0.065 0.000 1.186 221 V CA 0.901 63.222 62.300 0.035 0.000 1.154 221 V CB -1.359 30.473 31.823 0.016 0.000 0.802 221 V HN 0.577 nan 8.190 nan 0.000 0.474 222 R N -2.250 118.298 120.500 0.080 0.000 3.515 222 R HA -0.204 4.135 4.340 -0.003 0.000 0.292 222 R C 0.471 176.848 176.300 0.129 0.000 1.148 222 R CA 0.988 57.139 56.100 0.086 0.000 0.786 222 R CB -2.572 27.766 30.300 0.063 0.000 1.327 222 R HN 0.608 nan 8.270 nan 0.000 0.454 223 F N 0.556 120.489 119.950 -0.027 0.000 2.419 223 F HA 0.370 4.895 4.527 -0.003 0.000 0.283 223 F C 1.017 176.804 175.800 -0.022 0.000 1.044 223 F CA 0.240 58.212 58.000 -0.047 0.000 1.376 223 F CB 0.561 39.525 39.000 -0.060 0.000 1.131 223 F HN -0.014 nan 8.300 nan 0.000 0.585 224 I N 1.841 122.424 120.570 0.021 0.000 2.441 224 I HA 0.097 4.266 4.170 -0.003 0.000 0.287 224 I C 1.098 177.230 176.117 0.024 0.000 1.049 224 I CA 0.435 61.714 61.300 -0.035 0.000 1.381 224 I CB 1.444 39.499 38.000 0.092 0.000 1.409 224 I HN 0.283 nan 8.210 nan 0.000 0.523 225 T N -0.230 114.345 114.554 0.034 0.000 2.971 225 T HA 0.305 4.653 4.350 -0.003 0.000 0.252 225 T C -0.013 174.792 174.700 0.174 0.000 1.022 225 T CA -0.075 62.093 62.100 0.114 0.000 0.980 225 T CB 0.235 69.203 68.868 0.167 0.000 1.044 225 T HN 0.578 nan 8.240 nan 0.000 0.501 226 D N -0.456 120.056 120.400 0.187 0.000 2.725 226 D HA 0.523 5.162 4.640 -0.003 0.000 0.292 226 D C -1.448 174.986 176.300 0.223 0.000 1.288 226 D CA -0.490 53.645 54.000 0.226 0.000 0.784 226 D CB 1.261 42.222 40.800 0.268 0.000 1.308 226 D HN 0.035 nan 8.370 nan 0.000 0.429 227 T N 0.345 115.037 114.554 0.231 0.000 2.886 227 T HA 0.432 4.780 4.350 -0.003 0.000 0.292 227 T C 0.641 175.408 174.700 0.110 0.000 1.012 227 T CA -0.572 61.580 62.100 0.087 0.000 0.982 227 T CB 1.396 70.356 68.868 0.154 0.000 1.018 227 T HN 0.241 nan 8.240 nan 0.000 0.451 228 L N 1.293 122.435 121.223 -0.135 0.000 2.189 228 L HA 0.302 4.641 4.340 -0.003 0.000 0.199 228 L C 1.123 177.841 176.870 -0.253 0.000 1.074 228 L CA 0.228 54.959 54.840 -0.182 0.000 0.783 228 L CB 0.034 41.778 42.059 -0.525 0.000 0.955 228 L HN 0.751 nan 8.230 nan 0.000 0.460 229 S N -0.744 114.738 115.700 -0.364 0.000 2.596 229 S HA 0.522 4.990 4.470 -0.003 0.000 0.270 229 S C -0.871 173.630 174.600 -0.166 0.000 1.155 229 S CA -0.831 57.231 58.200 -0.230 0.000 0.827 229 S CB 2.608 65.695 63.200 -0.188 0.000 1.130 229 S HN 0.146 nan 8.310 nan 0.000 0.467 230 K N 0.948 121.329 120.400 -0.033 0.000 2.761 230 K HA 0.499 4.818 4.320 -0.003 0.000 0.257 230 K C 0.148 176.805 176.600 0.095 0.000 1.053 230 K CA -0.451 55.898 56.287 0.104 0.000 1.035 230 K CB 0.741 33.310 32.500 0.117 0.000 1.267 230 K HN 0.964 nan 8.250 nan 0.000 0.505 231 G N 1.894 110.775 108.800 0.136 0.000 2.525 231 G HA2 0.084 4.042 3.960 -0.003 0.000 0.287 231 G HA3 0.084 4.042 3.960 -0.003 0.000 0.287 231 G C 0.512 175.544 174.900 0.220 0.000 1.350 231 G CA -0.289 44.891 45.100 0.133 0.000 1.039 231 G HN 0.769 nan 8.290 nan 0.000 0.513 232 E N -1.989 118.279 120.200 0.114 0.000 2.112 232 E HA -0.105 4.244 4.350 -0.003 0.000 0.190 232 E C 1.803 178.369 176.600 -0.057 0.000 0.979 232 E CA 1.605 58.015 56.400 0.017 0.000 0.814 232 E CB -0.275 29.410 29.700 -0.025 0.000 0.762 232 E HN 0.453 nan 8.360 nan 0.000 0.460 233 T N -1.955 112.606 114.554 0.012 0.000 3.054 233 T HA 0.247 4.596 4.350 -0.003 0.000 0.255 233 T C 0.233 174.972 174.700 0.065 0.000 1.035 233 T CA -0.471 61.640 62.100 0.019 0.000 0.941 233 T CB 0.236 69.141 68.868 0.061 0.000 1.026 233 T HN 0.011 nan 8.240 nan 0.000 0.533 234 K N 0.163 120.625 120.400 0.102 0.000 2.525 234 K HA 0.574 4.892 4.320 -0.003 0.000 0.254 234 K C -2.327 174.393 176.600 0.200 0.000 0.934 234 K CA -1.039 55.319 56.287 0.118 0.000 0.802 234 K CB 1.953 34.495 32.500 0.070 0.000 1.295 234 K HN 0.086 nan 8.250 nan 0.000 0.433 235 F N 5.006 124.960 119.950 0.008 0.000 2.529 235 F HA 0.564 5.089 4.527 -0.004 0.000 0.320 235 F C -1.450 174.333 175.800 -0.029 0.000 1.118 235 F CA -0.692 57.306 58.000 -0.003 0.000 0.915 235 F CB 1.521 40.524 39.000 0.005 0.000 1.161 235 F HN 0.403 nan 8.300 nan 0.000 0.445 236 M N 6.020 125.100 119.600 -0.868 0.000 2.259 236 M HA 0.735 5.214 4.480 -0.003 0.000 0.304 236 M C -0.178 175.475 176.300 -1.079 0.000 1.019 236 M CA -0.526 54.344 55.300 -0.717 0.000 0.922 236 M CB 1.788 34.146 32.600 -0.404 0.000 1.600 236 M HN 0.802 nan 8.290 nan 0.000 0.433 237 G N 1.554 109.894 108.800 -0.767 0.000 2.650 237 G HA2 0.754 4.712 3.960 -0.003 0.000 0.310 237 G HA3 0.754 4.712 3.960 -0.003 0.000 0.310 237 G C -1.931 172.889 174.900 -0.133 0.000 1.270 237 G CA -0.541 44.284 45.100 -0.459 0.000 0.810 237 G HN 0.508 nan 8.290 nan 0.000 0.493 238 V N -0.332 119.578 119.914 -0.007 0.000 2.876 238 V HA 0.700 4.818 4.120 -0.003 0.000 0.312 238 V C 0.116 176.139 176.094 -0.119 0.000 1.085 238 V CA -0.486 61.799 62.300 -0.024 0.000 0.945 238 V CB 0.974 32.823 31.823 0.043 0.000 1.017 238 V HN 1.518 nan 8.190 nan 0.000 0.428 239 C N 2.458 121.588 119.300 -0.283 0.000 3.323 239 C HA 0.974 5.432 4.460 -0.003 0.000 0.324 239 C C -0.950 173.680 174.990 -0.600 0.000 1.428 239 C CA -0.613 58.064 59.018 -0.569 0.000 1.368 239 C CB 1.573 28.634 27.740 -1.131 0.000 1.731 239 C HN 1.103 nan 8.230 nan 0.000 0.455 240 Q N 0.529 119.923 119.800 -0.675 0.000 2.391 240 Q HA 0.612 4.951 4.340 -0.003 0.000 0.279 240 Q C -1.953 173.882 176.000 -0.276 0.000 1.028 240 Q CA -0.665 54.845 55.803 -0.487 0.000 0.836 240 Q CB 1.810 30.139 28.738 -0.681 0.000 1.414 240 Q HN 0.894 nan 8.270 nan 0.000 0.397 241 L N 3.501 124.580 121.223 -0.239 0.000 2.397 241 L HA 0.372 4.711 4.340 -0.003 0.000 0.271 241 L C -1.963 174.840 176.870 -0.111 0.000 1.148 241 L CA -1.916 52.783 54.840 -0.235 0.000 0.825 241 L CB 0.661 42.269 42.059 -0.753 0.000 1.117 241 L HN 0.570 nan 8.230 nan 0.000 0.456 242 P HA 0.068 nan 4.420 nan 0.000 0.264 242 P C -0.266 177.085 177.300 0.085 0.000 1.229 242 P CA 0.192 63.313 63.100 0.035 0.000 0.780 242 P CB 0.379 32.096 31.700 0.028 0.000 0.808 243 S N 2.453 118.228 115.700 0.125 0.000 2.603 243 S HA 0.492 4.960 4.470 -0.003 0.000 0.268 243 S C 1.173 175.835 174.600 0.104 0.000 1.317 243 S CA 0.131 58.430 58.200 0.165 0.000 1.012 243 S CB 0.114 63.396 63.200 0.136 0.000 0.926 243 S HN 0.392 nan 8.310 nan 0.000 0.539 244 E N -0.275 119.985 120.200 0.099 0.000 2.572 244 E HA 0.388 4.737 4.350 -0.003 0.000 0.220 244 E C 0.713 177.344 176.600 0.053 0.000 0.945 244 E CA 0.572 57.013 56.400 0.068 0.000 1.070 244 E CB -1.360 28.380 29.700 0.067 0.000 1.090 244 E HN 1.146 nan 8.360 nan 0.000 0.506 250 Y N 1.139 121.442 120.300 0.005 0.000 2.300 250 Y HA 0.389 4.938 4.550 -0.002 0.000 0.328 250 Y C -1.833 174.071 175.900 0.006 0.000 1.270 250 Y CA -1.560 56.537 58.100 -0.005 0.000 1.352 250 Y CB 0.584 39.019 38.460 -0.041 0.000 1.286 250 Y HN 0.401 nan 8.280 nan 0.000 0.536 251 P HA 0.137 nan 4.420 nan 0.000 0.276 251 P C -1.122 176.261 177.300 0.138 0.000 1.261 251 P CA -0.226 62.994 63.100 0.200 0.000 0.800 251 P CB 0.585 32.383 31.700 0.165 0.000 1.066 252 H N 0.087 119.147 119.070 -0.017 0.000 2.505 252 H HA 0.565 5.119 4.556 -0.003 0.000 0.351 252 H C 0.320 175.639 175.328 -0.015 0.000 1.151 252 H CA 0.401 56.357 56.048 -0.153 0.000 1.339 252 H CB 0.638 30.036 29.762 -0.607 0.000 1.483 252 H HN 0.184 nan 8.280 nan 0.000 0.558 253 R N 0.578 121.083 120.500 0.008 0.000 2.837 253 R HA 0.463 4.801 4.340 -0.003 0.000 0.271 253 R C -0.523 175.672 176.300 -0.175 0.000 0.993 253 R CA -0.983 55.087 56.100 -0.051 0.000 0.931 253 R CB 1.294 31.529 30.300 -0.109 0.000 1.206 253 R HN 0.471 nan 8.270 nan 0.000 0.474 254 R N 1.218 121.488 120.500 -0.384 0.000 2.490 254 R HA 0.491 4.829 4.340 -0.003 0.000 0.278 254 R C -0.391 175.768 176.300 -0.235 0.000 1.069 254 R CA -0.407 55.438 56.100 -0.424 0.000 1.080 254 R CB 0.823 30.771 30.300 -0.587 0.000 1.030 254 R HN 0.669 nan 8.270 nan 0.000 0.491 255 I N 1.311 121.776 120.570 -0.175 0.000 2.722 255 I HA 0.275 4.444 4.170 -0.003 0.000 0.292 255 I C -1.649 174.438 176.117 -0.049 0.000 1.267 255 I CA -0.623 60.630 61.300 -0.080 0.000 1.036 255 I CB 2.492 40.483 38.000 -0.015 0.000 1.281 255 I HN 0.430 nan 8.210 nan 0.000 0.423 256 D N 7.789 128.182 120.400 -0.013 0.000 2.575 256 D HA 0.653 5.291 4.640 -0.003 0.000 0.236 256 D C -0.854 175.488 176.300 0.070 0.000 1.075 256 D CA 0.012 54.018 54.000 0.010 0.000 0.860 256 D CB 2.795 43.571 40.800 -0.039 0.000 1.475 256 D HN 0.387 nan 8.370 nan 0.000 0.474 257 I N 1.176 121.823 120.570 0.129 0.000 2.534 257 I HA 0.360 4.528 4.170 -0.003 0.000 0.286 257 I C -0.447 175.718 176.117 0.081 0.000 1.094 257 I CA -0.755 60.609 61.300 0.107 0.000 1.055 257 I CB 1.722 39.806 38.000 0.139 0.000 1.225 257 I HN -0.026 nan 8.210 nan 0.000 0.435 258 R N 4.759 125.269 120.500 0.017 0.000 2.514 258 R HA 0.646 4.985 4.340 -0.003 0.000 0.301 258 R C -1.108 175.227 176.300 0.058 0.000 0.962 258 R CA -0.963 55.144 56.100 0.011 0.000 0.882 258 R CB 2.538 32.783 30.300 -0.092 0.000 1.143 258 R HN 0.377 nan 8.270 nan 0.000 0.452 259 L N 4.479 125.752 121.223 0.084 0.000 2.265 259 L HA 0.420 4.759 4.340 -0.003 0.000 0.289 259 L C -1.049 175.974 176.870 0.256 0.000 1.033 259 L CA -0.289 54.629 54.840 0.130 0.000 0.814 259 L CB 0.807 42.868 42.059 0.004 0.000 1.203 259 L HN 0.493 nan 8.230 nan 0.000 0.423 260 I N 6.430 127.193 120.570 0.322 0.000 2.603 260 I HA 0.483 4.651 4.170 -0.003 0.000 0.300 260 I C -2.205 174.090 176.117 0.298 0.000 1.017 260 I CA -2.631 58.869 61.300 0.334 0.000 1.098 260 I CB 1.410 39.607 38.000 0.328 0.000 1.279 260 I HN 0.402 nan 8.210 nan 0.000 0.437 261 P HA 0.081 nan 4.420 nan 0.000 0.265 261 P C 0.678 177.920 177.300 -0.098 0.000 1.193 261 P CA -0.121 62.742 63.100 -0.396 0.000 0.765 261 P CB 0.874 32.245 31.700 -0.547 0.000 0.823 262 K N 3.581 123.912 120.400 -0.115 0.000 2.089 262 K HA -0.228 4.091 4.320 -0.003 0.000 0.210 262 K C 1.104 177.724 176.600 0.034 0.000 1.048 262 K CA 2.130 58.391 56.287 -0.044 0.000 0.926 262 K CB -0.345 32.130 32.500 -0.043 0.000 0.714 262 K HN 0.469 nan 8.250 nan 0.000 0.448 263 D N -0.373 120.027 120.400 -0.001 0.000 2.378 263 D HA -0.142 4.497 4.640 -0.003 0.000 0.227 263 D C 0.833 177.195 176.300 0.103 0.000 1.012 263 D CA 0.818 54.852 54.000 0.058 0.000 0.905 263 D CB 0.082 40.890 40.800 0.013 0.000 0.895 263 D HN 0.483 nan 8.370 nan 0.000 0.532 264 Q N -1.472 118.396 119.800 0.113 0.000 2.164 264 Q HA 0.052 4.391 4.340 -0.003 0.000 0.226 264 Q C 0.783 176.895 176.000 0.188 0.000 0.813 264 Q CA -0.414 55.483 55.803 0.157 0.000 0.978 264 Q CB 0.286 29.118 28.738 0.157 0.000 1.149 264 Q HN 0.154 nan 8.270 nan 0.000 0.489 265 Y N 0.266 120.561 120.300 -0.008 0.000 2.165 265 Y HA -0.301 4.246 4.550 -0.004 0.000 0.286 265 Y C 1.332 177.135 175.900 -0.160 0.000 1.155 265 Y CA 1.779 59.811 58.100 -0.113 0.000 1.164 265 Y CB -0.048 38.233 38.460 -0.298 0.000 0.978 265 Y HN 0.097 nan 8.280 nan 0.000 0.513 266 Y N -2.068 118.324 120.300 0.153 0.000 2.242 266 Y HA -0.203 4.346 4.550 -0.003 0.000 0.291 266 Y C 2.900 178.840 175.900 0.066 0.000 1.137 266 Y CA 1.401 59.545 58.100 0.073 0.000 1.181 266 Y CB -1.196 37.372 38.460 0.179 0.000 0.989 266 Y HN 0.147 nan 8.280 nan 0.000 0.527 267 C N -0.101 119.316 119.300 0.194 0.000 2.411 267 C HA -0.141 4.317 4.460 -0.003 0.000 0.279 267 C C 2.953 178.015 174.990 0.119 0.000 1.288 267 C CA 1.364 60.462 59.018 0.132 0.000 1.764 267 C CB -1.546 26.255 27.740 0.100 0.000 1.974 267 C HN 0.778 nan 8.230 nan 0.000 0.498 268 G N -0.195 108.661 108.800 0.093 0.000 2.464 268 G HA2 -0.146 3.813 3.960 -0.003 0.000 0.214 268 G HA3 -0.146 3.813 3.960 -0.003 0.000 0.214 268 G C 1.673 176.712 174.900 0.231 0.000 1.218 268 G CA 1.125 46.335 45.100 0.183 0.000 0.794 268 G HN 0.346 nan 8.290 nan 0.000 0.542 269 V N 0.775 120.641 119.914 -0.080 0.000 2.568 269 V HA -0.150 3.969 4.120 -0.003 0.000 0.253 269 V C 2.703 178.893 176.094 0.160 0.000 1.072 269 V CA 1.610 63.905 62.300 -0.008 0.000 1.084 269 V CB -0.369 31.365 31.823 -0.147 0.000 0.676 269 V HN 0.327 nan 8.190 nan 0.000 0.469 270 L N -0.696 120.637 121.223 0.185 0.000 1.988 270 L HA -0.160 4.178 4.340 -0.003 0.000 0.207 270 L C 2.274 179.239 176.870 0.159 0.000 1.071 270 L CA 2.144 57.106 54.840 0.205 0.000 0.744 270 L CB -0.835 41.347 42.059 0.206 0.000 0.893 270 L HN 0.405 nan 8.230 nan 0.000 0.433 271 Y N -0.290 120.008 120.300 -0.004 0.000 2.053 271 Y HA -0.329 4.222 4.550 0.001 0.000 0.277 271 Y C 2.109 177.850 175.900 -0.265 0.000 1.159 271 Y CA 2.238 60.225 58.100 -0.188 0.000 1.125 271 Y CB -0.578 37.664 38.460 -0.363 0.000 0.969 271 Y HN 0.221 nan 8.280 nan 0.000 0.492 272 F N -0.766 119.278 119.950 0.156 0.000 2.722 272 F HA -0.107 4.418 4.527 -0.004 0.000 0.298 272 F C 2.202 178.008 175.800 0.009 0.000 1.175 272 F CA 1.366 59.409 58.000 0.073 0.000 1.462 272 F CB -0.653 38.416 39.000 0.114 0.000 1.111 272 F HN 0.003 nan 8.300 nan 0.000 0.592 273 T N -1.082 113.535 114.554 0.105 0.000 3.044 273 T HA 0.274 4.622 4.350 -0.003 0.000 0.255 273 T C 1.614 176.308 174.700 -0.010 0.000 1.073 273 T CA 0.745 62.888 62.100 0.071 0.000 1.125 273 T CB -0.530 68.385 68.868 0.078 0.000 0.908 273 T HN 0.461 nan 8.240 nan 0.000 0.480 274 G N 1.910 110.671 108.800 -0.064 0.000 2.578 274 G HA2 -0.306 3.653 3.960 -0.003 0.000 0.284 274 G HA3 -0.306 3.653 3.960 -0.003 0.000 0.284 274 G C 0.490 175.400 174.900 0.016 0.000 1.283 274 G CA 0.198 45.271 45.100 -0.045 0.000 0.944 274 G HN 0.990 nan 8.290 nan 0.000 0.558 275 S N -0.748 114.970 115.700 0.029 0.000 2.611 275 S HA 0.221 4.689 4.470 -0.003 0.000 0.252 275 S C 1.085 175.701 174.600 0.025 0.000 1.369 275 S CA 1.308 59.523 58.200 0.024 0.000 0.975 275 S CB 0.573 63.797 63.200 0.040 0.000 0.937 275 S HN 0.667 nan 8.310 nan 0.000 0.584 276 D N 0.257 120.637 120.400 -0.033 0.000 2.144 276 D HA -0.064 4.575 4.640 -0.003 0.000 0.200 276 D C 1.907 178.190 176.300 -0.030 0.000 0.978 276 D CA 1.511 55.467 54.000 -0.073 0.000 0.833 276 D CB -0.190 40.568 40.800 -0.070 0.000 0.961 276 D HN 0.594 nan 8.370 nan 0.000 0.470 277 I N -0.357 120.226 120.570 0.021 0.000 2.163 277 I HA -0.180 3.989 4.170 -0.003 0.000 0.240 277 I C 2.136 178.276 176.117 0.039 0.000 1.081 277 I CA 1.123 62.441 61.300 0.031 0.000 1.353 277 I CB -1.662 36.367 38.000 0.049 0.000 1.054 277 I HN -0.013 nan 8.210 nan 0.000 0.407 278 F N 3.153 123.092 119.950 -0.019 0.000 2.063 278 F HA -0.315 4.210 4.527 -0.003 0.000 0.298 278 F C 2.202 178.003 175.800 0.002 0.000 1.109 278 F CA 2.459 60.466 58.000 0.011 0.000 1.212 278 F CB -0.932 38.067 39.000 -0.002 0.000 0.973 278 F HN 0.181 nan 8.300 nan 0.000 0.480 279 N N 0.053 118.701 118.700 -0.088 0.000 2.061 279 N HA -0.231 4.508 4.740 -0.003 0.000 0.193 279 N C 2.048 177.415 175.510 -0.237 0.000 1.030 279 N CA 2.624 55.542 53.050 -0.221 0.000 0.856 279 N CB -0.542 37.837 38.487 -0.181 0.000 1.023 279 N HN 0.443 nan 8.380 nan 0.000 0.424 280 K N 1.119 121.425 120.400 -0.155 0.000 2.026 280 K HA -0.093 4.226 4.320 -0.003 0.000 0.208 280 K C 1.764 178.287 176.600 -0.128 0.000 1.048 280 K CA 1.855 58.074 56.287 -0.113 0.000 0.929 280 K CB -1.463 30.998 32.500 -0.066 0.000 0.713 280 K HN 0.376 nan 8.250 nan 0.000 0.439 281 N N -0.272 118.349 118.700 -0.133 0.000 2.036 281 N HA -0.189 4.550 4.740 -0.003 0.000 0.195 281 N C 2.065 177.490 175.510 -0.142 0.000 1.037 281 N CA 1.880 54.883 53.050 -0.080 0.000 0.855 281 N CB -0.203 38.283 38.487 -0.001 0.000 1.033 281 N HN 0.559 nan 8.380 nan 0.000 0.423 282 M N 1.295 120.685 119.600 -0.351 0.000 2.080 282 M HA -0.140 4.339 4.480 -0.003 0.000 0.260 282 M C 1.713 177.794 176.300 -0.365 0.000 1.068 282 M CA 1.520 56.526 55.300 -0.489 0.000 1.109 282 M CB 0.062 32.258 32.600 -0.673 0.000 1.342 282 M HN 0.036 nan 8.290 nan 0.000 0.405 283 R N 0.844 121.188 120.500 -0.261 0.000 2.127 283 R HA -0.089 4.249 4.340 -0.003 0.000 0.238 283 R C 2.281 178.491 176.300 -0.148 0.000 1.134 283 R CA 1.551 57.542 56.100 -0.181 0.000 0.975 283 R CB -1.616 28.613 30.300 -0.120 0.000 0.865 283 R HN 0.599 nan 8.270 nan 0.000 0.447 284 A N 1.323 124.070 122.820 -0.122 0.000 1.845 284 A HA -0.249 4.069 4.320 -0.003 0.000 0.215 284 A C 2.162 179.705 177.584 -0.068 0.000 1.195 284 A CA 1.892 53.886 52.037 -0.071 0.000 0.616 284 A CB -0.907 18.074 19.000 -0.032 0.000 0.832 284 A HN 0.430 nan 8.150 nan 0.000 0.443 285 H N 0.309 119.236 119.070 -0.239 0.000 2.251 285 H HA -0.108 4.446 4.556 -0.002 0.000 0.294 285 H C 2.211 177.370 175.328 -0.282 0.000 1.078 285 H CA 2.443 58.303 56.048 -0.313 0.000 1.246 285 H CB -0.717 28.627 29.762 -0.698 0.000 1.358 285 H HN 0.382 nan 8.280 nan 0.000 0.488 286 A N 0.516 123.071 122.820 -0.441 0.000 1.971 286 A HA -0.214 4.104 4.320 -0.003 0.000 0.222 286 A C 2.489 179.979 177.584 -0.157 0.000 1.182 286 A CA 1.989 53.828 52.037 -0.330 0.000 0.649 286 A CB -1.083 17.781 19.000 -0.227 0.000 0.818 286 A HN 0.497 nan 8.150 nan 0.000 0.458 287 L N -0.464 120.671 121.223 -0.147 0.000 2.056 287 L HA -0.067 4.272 4.340 -0.003 0.000 0.207 287 L C 1.980 178.785 176.870 -0.108 0.000 1.078 287 L CA 2.439 57.220 54.840 -0.099 0.000 0.749 287 L CB -0.797 41.215 42.059 -0.079 0.000 0.901 287 L HN 0.354 nan 8.230 nan 0.000 0.433 288 E N -0.139 119.988 120.200 -0.122 0.000 2.268 288 E HA -0.130 4.219 4.350 -0.003 0.000 0.195 288 E C 1.921 178.453 176.600 -0.114 0.000 0.995 288 E CA 0.881 57.228 56.400 -0.089 0.000 0.836 288 E CB -0.181 29.500 29.700 -0.031 0.000 0.763 288 E HN 0.432 nan 8.360 nan 0.000 0.491 289 K N -0.807 119.489 120.400 -0.173 0.000 2.487 289 K HA 0.119 4.438 4.320 -0.003 0.000 0.192 289 K C 0.598 177.138 176.600 -0.101 0.000 1.027 289 K CA 0.619 56.850 56.287 -0.092 0.000 1.054 289 K CB 0.479 32.908 32.500 -0.119 0.000 0.824 289 K HN 0.238 nan 8.250 nan 0.000 0.510 290 G N 1.410 110.089 108.800 -0.202 0.000 2.142 290 G HA2 -0.224 3.735 3.960 -0.003 0.000 0.225 290 G HA3 -0.224 3.735 3.960 -0.003 0.000 0.225 290 G C -0.386 174.106 174.900 -0.680 0.000 1.015 290 G CA -0.436 44.424 45.100 -0.400 0.000 0.716 290 G HN 0.160 nan 8.290 nan 0.000 0.508 291 F N -0.286 119.581 119.950 -0.139 0.000 2.569 291 F HA 0.699 5.223 4.527 -0.005 0.000 0.312 291 F C 0.311 176.025 175.800 -0.143 0.000 1.109 291 F CA -0.523 57.392 58.000 -0.143 0.000 0.919 291 F CB 2.468 41.367 39.000 -0.170 0.000 1.211 291 F HN 0.049 nan 8.300 nan 0.000 0.446 292 T N 4.724 119.324 114.554 0.076 0.000 2.771 292 T HA 0.776 5.124 4.350 -0.003 0.000 0.281 292 T C -0.708 173.990 174.700 -0.003 0.000 0.982 292 T CA -0.328 61.777 62.100 0.008 0.000 0.978 292 T CB 0.105 68.963 68.868 -0.016 0.000 0.930 292 T HN 0.442 nan 8.240 nan 0.000 0.447 293 I N 6.148 126.692 120.570 -0.042 0.000 2.569 293 I HA 0.525 4.694 4.170 -0.003 0.000 0.296 293 I C 0.244 176.321 176.117 -0.067 0.000 1.028 293 I CA -1.053 60.208 61.300 -0.065 0.000 1.082 293 I CB 2.037 39.974 38.000 -0.105 0.000 1.264 293 I HN 0.770 nan 8.210 nan 0.000 0.429 294 N N 3.986 122.634 118.700 -0.085 0.000 3.278 294 N HA 0.222 4.960 4.740 -0.003 0.000 0.307 294 N C -0.006 175.332 175.510 -0.287 0.000 1.551 294 N CA -0.614 52.335 53.050 -0.169 0.000 0.794 294 N CB 1.323 39.715 38.487 -0.158 0.000 1.770 294 N HN 0.530 nan 8.380 nan 0.000 0.612 295 E N -0.235 119.562 120.200 -0.672 0.000 2.418 295 E HA -0.104 4.245 4.350 -0.003 0.000 0.197 295 E C 0.433 176.702 176.600 -0.551 0.000 1.026 295 E CA 1.190 57.120 56.400 -0.785 0.000 0.862 295 E CB -0.421 28.405 29.700 -1.457 0.000 0.799 295 E HN 0.650 nan 8.360 nan 0.000 0.518 296 Y N 1.583 121.839 120.300 -0.072 0.000 2.382 296 Y HA 0.180 4.734 4.550 0.008 0.000 0.292 296 Y C 1.644 177.540 175.900 -0.006 0.000 1.151 296 Y CA 0.651 58.738 58.100 -0.021 0.000 1.198 296 Y CB -0.161 38.282 38.460 -0.028 0.000 1.195 296 Y HN 0.091 nan 8.280 nan 0.000 0.530 297 T N -1.806 112.827 114.554 0.131 0.000 2.778 297 T HA 0.608 4.956 4.350 -0.003 0.000 0.293 297 T C -1.270 173.428 174.700 -0.003 0.000 1.144 297 T CA -0.797 61.341 62.100 0.064 0.000 1.010 297 T CB 1.824 70.735 68.868 0.071 0.000 1.325 297 T HN 0.103 nan 8.240 nan 0.000 0.515 298 I N -0.008 120.534 120.570 -0.047 0.000 2.466 298 I HA 0.739 4.908 4.170 -0.003 0.000 0.289 298 I C -1.014 175.058 176.117 -0.076 0.000 1.026 298 I CA -0.868 60.373 61.300 -0.098 0.000 1.078 298 I CB 1.399 39.260 38.000 -0.231 0.000 1.249 298 I HN 0.699 nan 8.210 nan 0.000 0.429 299 R N 7.136 127.647 120.500 0.018 0.000 2.771 299 R HA 0.586 4.924 4.340 -0.003 0.000 0.274 299 R C -2.791 173.590 176.300 0.135 0.000 0.987 299 R CA -1.781 54.349 56.100 0.051 0.000 0.908 299 R CB 2.154 32.461 30.300 0.010 0.000 1.213 299 R HN 0.371 nan 8.270 nan 0.000 0.468 300 P HA 0.141 nan 4.420 nan 0.000 0.278 300 P C -0.479 176.704 177.300 -0.195 0.000 1.238 300 P CA -0.435 62.528 63.100 -0.229 0.000 0.794 300 P CB 0.818 32.410 31.700 -0.180 0.000 0.955 301 L N 1.611 122.670 121.223 -0.273 0.000 2.606 301 L HA 0.680 5.019 4.340 -0.003 0.000 0.148 301 L C 1.625 178.414 176.870 -0.135 0.000 1.534 301 L CA 1.200 55.937 54.840 -0.171 0.000 2.847 301 L CB -1.185 40.778 42.059 -0.159 0.000 2.929 301 L HN 0.787 nan 8.230 nan 0.000 0.814 302 G N -3.271 105.459 108.800 -0.117 0.000 2.341 302 G HA2 0.449 4.408 3.960 -0.003 0.000 0.293 302 G HA3 0.449 4.408 3.960 -0.003 0.000 0.293 302 G C -1.420 173.438 174.900 -0.071 0.000 1.298 302 G CA -0.481 44.566 45.100 -0.088 0.000 0.868 302 G HN 0.586 nan 8.290 nan 0.000 0.540 303 V N -0.633 119.248 119.914 -0.055 0.000 2.740 303 V HA 0.688 4.806 4.120 -0.003 0.000 0.303 303 V C 1.933 178.004 176.094 -0.039 0.000 1.054 303 V CA 2.746 65.020 62.300 -0.044 0.000 1.106 303 V CB -0.063 31.739 31.823 -0.036 0.000 0.957 303 V HN 3.043 nan 8.190 nan 0.000 0.486 304 T N 1.312 115.845 114.554 -0.035 0.000 9.545 304 T HA 0.050 4.398 4.350 -0.003 0.000 0.344 304 T C 2.333 177.013 174.700 -0.033 0.000 1.908 304 T CA 2.973 65.055 62.100 -0.030 0.000 3.011 304 T CB -1.652 67.201 68.868 -0.025 0.000 2.298 304 T HN 3.006 nan 8.240 nan 0.000 0.992 305 G N -0.724 108.051 108.800 -0.041 0.000 2.527 305 G HA2 0.269 4.227 3.960 -0.003 0.000 0.218 305 G HA3 0.269 4.227 3.960 -0.003 0.000 0.218 305 G C 1.731 176.605 174.900 -0.043 0.000 1.177 305 G CA 1.594 46.666 45.100 -0.046 0.000 0.695 305 G HN 2.318 nan 8.290 nan 0.000 0.517 306 V N 1.178 121.072 119.914 -0.033 0.000 2.516 306 V HA 0.552 4.670 4.120 -0.003 0.000 0.240 306 V C 0.923 176.998 176.094 -0.032 0.000 1.084 306 V CA 1.897 64.180 62.300 -0.028 0.000 1.254 306 V CB -0.999 30.811 31.823 -0.022 0.000 1.224 306 V HN 2.122 nan 8.190 nan 0.000 0.480 307 A N 3.078 125.875 122.820 -0.038 0.000 2.564 307 A HA 1.100 5.418 4.320 -0.003 0.000 0.288 307 A C 0.192 177.754 177.584 -0.036 0.000 1.164 307 A CA -0.214 51.798 52.037 -0.041 0.000 0.712 307 A CB 1.920 20.887 19.000 -0.056 0.000 1.303 307 A HN 2.380 nan 8.150 nan 0.000 0.418 308 G N -1.184 107.595 108.800 -0.034 0.000 2.320 308 G HA2 0.554 4.512 3.960 -0.003 0.000 0.296 308 G HA3 0.554 4.512 3.960 -0.003 0.000 0.296 308 G C -1.096 173.793 174.900 -0.018 0.000 1.306 308 G CA 0.365 45.450 45.100 -0.024 0.000 0.836 308 G HN 1.324 nan 8.290 nan 0.000 0.517 309 E N 0.029 120.223 120.200 -0.011 0.000 6.559 309 E HA -0.004 4.345 4.350 -0.003 0.000 0.203 309 E C -2.863 173.734 176.600 -0.005 0.000 0.998 309 E CA -0.677 55.719 56.400 -0.006 0.000 1.460 309 E CB 0.220 29.917 29.700 -0.005 0.000 0.870 309 E HN 0.469 nan 8.360 nan 0.000 0.306 310 P HA -0.072 nan 4.420 nan 0.000 0.259 310 P C -0.335 176.951 177.300 -0.024 0.000 1.163 310 P CA 0.056 63.147 63.100 -0.016 0.000 0.760 310 P CB 0.334 32.033 31.700 -0.001 0.000 0.762 311 L N 6.702 127.874 121.223 -0.085 0.000 2.399 311 L HA 0.462 4.800 4.340 -0.003 0.000 0.266 311 L C -1.833 175.018 176.870 -0.031 0.000 1.114 311 L CA -2.052 52.724 54.840 -0.107 0.000 0.804 311 L CB -0.465 41.311 42.059 -0.472 0.000 1.146 311 L HN 0.295 nan 8.230 nan 0.000 0.451 312 P HA 0.357 nan 4.420 nan 0.000 0.280 312 P C -1.227 176.199 177.300 0.209 0.000 1.244 312 P CA -0.288 62.892 63.100 0.133 0.000 0.784 312 P CB 1.079 32.858 31.700 0.131 0.000 0.913 313 V N 3.121 123.152 119.914 0.195 0.000 2.612 313 V HA 0.210 4.328 4.120 -0.003 0.000 0.301 313 V C 0.006 176.242 176.094 0.236 0.000 1.059 313 V CA -0.273 62.167 62.300 0.234 0.000 0.886 313 V CB 2.062 34.035 31.823 0.249 0.000 1.007 313 V HN 0.501 nan 8.190 nan 0.000 0.426 314 D N 2.270 122.749 120.400 0.132 0.000 2.433 314 D HA 0.209 4.848 4.640 -0.003 0.000 0.211 314 D C 0.633 176.747 176.300 -0.310 0.000 1.114 314 D CA 0.622 54.669 54.000 0.078 0.000 0.837 314 D CB 1.411 42.234 40.800 0.038 0.000 0.984 314 D HN 0.688 nan 8.370 nan 0.000 0.505 315 S N -1.370 114.044 115.700 -0.476 0.000 2.636 315 S HA 0.218 4.686 4.470 -0.003 0.000 0.266 315 S C 0.523 174.922 174.600 -0.334 0.000 1.147 315 S CA -0.723 56.899 58.200 -0.964 0.000 0.815 315 S CB 2.018 64.936 63.200 -0.470 0.000 1.119 315 S HN -0.184 nan 8.310 nan 0.000 0.470 316 E N 0.299 120.440 120.200 -0.099 0.000 2.072 316 E HA -0.175 4.173 4.350 -0.003 0.000 0.191 316 E C 1.692 178.572 176.600 0.468 0.000 0.985 316 E CA 1.633 58.237 56.400 0.340 0.000 0.801 316 E CB -0.269 29.757 29.700 0.542 0.000 0.750 316 E HN 0.619 nan 8.360 nan 0.000 0.452 317 Q N 1.035 120.980 119.800 0.242 0.000 2.133 317 Q HA -0.225 4.114 4.340 -0.003 0.000 0.208 317 Q C 1.693 177.832 176.000 0.232 0.000 0.991 317 Q CA 1.760 57.673 55.803 0.184 0.000 0.867 317 Q CB -0.297 28.315 28.738 -0.211 0.000 0.911 317 Q HN 0.257 nan 8.270 nan 0.000 0.417 318 D N -0.005 120.466 120.400 0.118 0.000 2.158 318 D HA -0.163 4.476 4.640 -0.003 0.000 0.197 318 D C 1.787 178.232 176.300 0.242 0.000 0.995 318 D CA 1.079 55.136 54.000 0.094 0.000 0.846 318 D CB -0.258 40.616 40.800 0.123 0.000 0.941 318 D HN 0.324 nan 8.370 nan 0.000 0.456 319 I N -0.168 120.591 120.570 0.316 0.000 2.179 319 I HA -0.256 3.913 4.170 -0.003 0.000 0.242 319 I C 2.092 178.319 176.117 0.183 0.000 1.088 319 I CA 0.895 62.334 61.300 0.232 0.000 1.357 319 I CB -0.362 37.681 38.000 0.072 0.000 1.051 319 I HN -0.116 nan 8.210 nan 0.000 0.409 320 F N 1.077 121.155 119.950 0.214 0.000 2.171 320 F HA -0.224 4.301 4.527 -0.002 0.000 0.300 320 F C 2.308 178.202 175.800 0.156 0.000 1.090 320 F CA 1.405 59.552 58.000 0.245 0.000 1.293 320 F CB -0.632 38.585 39.000 0.363 0.000 1.013 320 F HN 0.109 nan 8.300 nan 0.000 0.486 321 D N -0.621 119.925 120.400 0.244 0.000 2.104 321 D HA -0.223 4.415 4.640 -0.003 0.000 0.194 321 D C 2.157 178.428 176.300 -0.048 0.000 0.994 321 D CA 1.580 55.602 54.000 0.038 0.000 0.830 321 D CB -0.717 40.002 40.800 -0.134 0.000 0.959 321 D HN 0.271 nan 8.370 nan 0.000 0.452 322 Y N 0.965 121.211 120.300 -0.090 0.000 2.241 322 Y HA -0.138 4.411 4.550 -0.001 0.000 0.286 322 Y C 2.291 177.967 175.900 -0.373 0.000 1.166 322 Y CA 0.883 58.800 58.100 -0.305 0.000 1.203 322 Y CB -0.465 37.636 38.460 -0.599 0.000 0.977 322 Y HN 0.126 nan 8.280 nan 0.000 0.529 323 I N -1.067 119.444 120.570 -0.098 0.000 3.956 323 I HA 0.114 4.283 4.170 -0.003 0.000 0.333 323 I C 0.208 176.356 176.117 0.052 0.000 1.302 323 I CA -0.089 61.122 61.300 -0.148 0.000 1.122 323 I CB -0.568 37.217 38.000 -0.358 0.000 1.013 323 I HN 0.191 nan 8.210 nan 0.000 0.405 324 Q N -0.184 119.708 119.800 0.154 0.000 2.447 324 Q HA -0.226 4.113 4.340 -0.003 0.000 0.348 324 Q C -1.669 174.597 176.000 0.444 0.000 1.421 324 Q CA 0.684 56.634 55.803 0.245 0.000 0.978 324 Q CB -2.496 26.349 28.738 0.178 0.000 1.191 324 Q HN 0.639 nan 8.270 nan 0.000 0.371 325 W N 0.023 121.482 121.300 0.266 0.000 2.819 325 W HA 0.652 5.311 4.660 -0.002 0.000 0.337 325 W C 0.530 177.208 176.519 0.265 0.000 1.077 325 W CA -0.283 57.226 57.345 0.274 0.000 1.226 325 W CB 1.188 30.863 29.460 0.357 0.000 1.419 325 W HN 0.572 nan 8.180 nan 0.000 0.502 326 R N 2.005 122.661 120.500 0.260 0.000 2.756 326 R HA 0.026 4.365 4.340 -0.003 0.000 0.264 326 R C -0.856 175.479 176.300 0.058 0.000 1.026 326 R CA -0.007 56.160 56.100 0.112 0.000 1.121 326 R CB -0.600 29.692 30.300 -0.014 0.000 0.999 326 R HN 0.546 nan 8.270 nan 0.000 0.449 327 Y N 1.654 121.806 120.300 -0.245 0.000 2.436 327 Y HA 0.325 4.873 4.550 -0.003 0.000 0.336 327 Y C 0.316 175.813 175.900 -0.671 0.000 1.049 327 Y CA -0.061 57.587 58.100 -0.754 0.000 1.294 327 Y CB 0.693 38.848 38.460 -0.508 0.000 1.179 327 Y HN 0.684 nan 8.280 nan 0.000 0.520 328 R N 5.401 124.966 120.500 -1.558 0.000 2.229 328 R HA 0.199 4.537 4.340 -0.003 0.000 0.328 328 R C -0.380 175.297 176.300 -1.038 0.000 1.009 328 R CA -0.599 55.000 56.100 -0.835 0.000 0.864 328 R CB 0.854 30.947 30.300 -0.344 0.000 1.085 328 R HN 0.749 nan 8.270 nan 0.000 0.453 329 E N 4.106 123.921 120.200 -0.641 0.000 2.398 329 E HA -0.023 4.326 4.350 -0.003 0.000 0.263 329 E C -1.417 174.993 176.600 -0.317 0.000 1.046 329 E CA -1.573 54.607 56.400 -0.366 0.000 0.908 329 E CB 0.675 30.289 29.700 -0.143 0.000 0.963 329 E HN 0.348 nan 8.360 nan 0.000 0.431 330 P HA -0.341 nan 4.420 nan 0.000 0.218 330 P C 1.089 178.254 177.300 -0.224 0.000 1.154 330 P CA 1.903 64.879 63.100 -0.208 0.000 0.872 330 P CB -0.017 31.617 31.700 -0.109 0.000 0.790 331 K N -0.115 120.178 120.400 -0.177 0.000 2.103 331 K HA -0.170 4.148 4.320 -0.003 0.000 0.207 331 K C 0.756 177.252 176.600 -0.173 0.000 1.048 331 K CA 1.895 58.087 56.287 -0.157 0.000 0.930 331 K CB -0.869 31.556 32.500 -0.125 0.000 0.716 331 K HN 0.114 nan 8.250 nan 0.000 0.444 332 D N 1.200 121.475 120.400 -0.208 0.000 2.352 332 D HA 0.026 4.664 4.640 -0.003 0.000 0.236 332 D C 0.448 176.587 176.300 -0.268 0.000 1.148 332 D CA 0.164 54.043 54.000 -0.201 0.000 0.844 332 D CB 0.221 40.909 40.800 -0.187 0.000 0.933 332 D HN 0.339 nan 8.370 nan 0.000 0.507 333 R N 0.154 120.441 120.500 -0.356 0.000 2.480 333 R HA 0.161 4.500 4.340 -0.003 0.000 0.277 333 R C 1.451 177.591 176.300 -0.266 0.000 1.008 333 R CA -0.104 55.645 56.100 -0.585 0.000 1.090 333 R CB 0.215 29.930 30.300 -0.975 0.000 1.234 333 R HN -0.051 nan 8.270 nan 0.000 0.549 334 S N 1.401 117.031 115.700 -0.116 0.000 2.383 334 S HA -0.182 4.286 4.470 -0.003 0.000 0.229 334 S C 0.879 175.513 174.600 0.057 0.000 1.030 334 S CA 1.484 59.667 58.200 -0.028 0.000 1.002 334 S CB -0.064 63.119 63.200 -0.029 0.000 0.829 334 S HN 0.619 nan 8.310 nan 0.000 0.467 335 E N 0.000 120.271 120.200 0.119 0.000 2.725 335 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 335 E CA 0.000 56.514 56.400 0.190 0.000 0.976 335 E CB 0.000 29.753 29.700 0.088 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440