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 1zqu_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 0.000 176.308 176.300 0.014 0.000 2.045 91 D CA 0.000 54.007 54.000 0.012 0.000 0.868 91 D CB 0.000 40.804 40.800 0.007 0.000 0.688 92 D N -1.368 119.038 120.400 0.009 0.000 2.403 92 D HA 0.154 4.792 4.640 -0.004 0.000 0.227 92 D C 1.711 178.014 176.300 0.004 0.000 0.995 92 D CA 2.493 56.498 54.000 0.008 0.000 0.928 92 D CB -0.266 40.535 40.800 0.001 0.000 0.887 92 D HN 0.465 nan 8.370 nan 0.000 0.529 93 T N -1.781 112.776 114.554 0.006 0.000 3.042 93 T HA 0.060 4.408 4.350 -0.004 0.000 0.245 93 T C 2.242 176.952 174.700 0.017 0.000 1.029 93 T CA 1.300 63.403 62.100 0.004 0.000 1.120 93 T CB -0.048 68.820 68.868 -0.000 0.000 0.917 93 T HN 0.333 nan 8.240 nan 0.000 0.467 94 S N 0.507 116.220 115.700 0.022 0.000 2.423 94 S HA -0.058 4.409 4.470 -0.004 0.000 0.231 94 S C 2.253 176.880 174.600 0.045 0.000 1.014 94 S CA 1.640 59.858 58.200 0.030 0.000 0.965 94 S CB -0.585 62.630 63.200 0.026 0.000 0.785 94 S HN 0.495 nan 8.310 nan 0.000 0.495 95 S N 0.380 116.106 115.700 0.043 0.000 2.400 95 S HA -0.079 4.388 4.470 -0.004 0.000 0.232 95 S C 2.014 176.667 174.600 0.089 0.000 1.025 95 S CA 1.888 60.125 58.200 0.060 0.000 0.993 95 S CB -0.572 62.653 63.200 0.040 0.000 0.808 95 S HN 0.601 nan 8.310 nan 0.000 0.478 96 S N 0.992 116.727 115.700 0.059 0.000 2.357 96 S HA 0.159 4.627 4.470 -0.004 0.000 0.221 96 S C 1.727 176.393 174.600 0.110 0.000 1.031 96 S CA 1.092 59.330 58.200 0.063 0.000 0.982 96 S CB -0.356 62.842 63.200 -0.003 0.000 0.853 96 S HN 0.533 nan 8.310 nan 0.000 0.458 97 I N 2.182 122.799 120.570 0.078 0.000 2.567 97 I HA -0.165 4.002 4.170 -0.004 0.000 0.257 97 I C 1.742 177.919 176.117 0.100 0.000 1.184 97 I CA 0.721 62.068 61.300 0.078 0.000 1.451 97 I CB -0.371 37.660 38.000 0.051 0.000 1.089 97 I HN 0.245 nan 8.210 nan 0.000 0.441 98 N N 0.735 119.502 118.700 0.111 0.000 2.188 98 N HA -0.186 4.552 4.740 -0.004 0.000 0.184 98 N C 1.682 177.278 175.510 0.143 0.000 1.018 98 N CA 1.168 54.283 53.050 0.108 0.000 0.858 98 N CB -0.396 38.144 38.487 0.088 0.000 0.989 98 N HN 0.265 nan 8.380 nan 0.000 0.426 99 F N 1.231 121.206 119.950 0.041 0.000 2.113 99 F HA -0.102 4.423 4.527 -0.004 0.000 0.297 99 F C 1.785 177.629 175.800 0.074 0.000 1.103 99 F CA 0.774 58.810 58.000 0.060 0.000 1.248 99 F CB -0.287 38.726 39.000 0.021 0.000 0.999 99 F HN -0.119 nan 8.300 nan 0.000 0.475 100 L N 0.318 121.746 121.223 0.342 0.000 1.978 100 L HA -0.286 4.052 4.340 -0.004 0.000 0.218 100 L C 2.691 179.613 176.870 0.086 0.000 1.075 100 L CA 2.494 57.463 54.840 0.215 0.000 0.767 100 L CB -1.916 40.235 42.059 0.153 0.000 0.890 100 L HN 0.231 nan 8.230 nan 0.000 0.434 101 T N -1.099 113.493 114.554 0.063 0.000 2.918 101 T HA -0.228 4.120 4.350 -0.004 0.000 0.271 101 T C 1.915 176.621 174.700 0.011 0.000 1.104 101 T CA 1.047 63.166 62.100 0.031 0.000 1.114 101 T CB -0.193 68.693 68.868 0.030 0.000 0.855 101 T HN 0.254 nan 8.240 nan 0.000 0.518 102 R N 0.084 120.576 120.500 -0.013 0.000 2.316 102 R HA 0.091 4.428 4.340 -0.004 0.000 0.202 102 R C 0.201 176.538 176.300 0.061 0.000 1.029 102 R CA 0.068 56.151 56.100 -0.028 0.000 1.018 102 R CB 0.210 30.445 30.300 -0.108 0.000 0.888 102 R HN 0.250 nan 8.270 nan 0.000 0.471 103 V N 1.531 121.511 119.914 0.110 0.000 2.432 103 V HA 0.022 4.139 4.120 -0.004 0.000 0.271 103 V C 0.639 176.771 176.094 0.064 0.000 1.046 103 V CA -0.434 61.961 62.300 0.159 0.000 0.945 103 V CB 1.299 33.199 31.823 0.128 0.000 0.992 103 V HN 0.080 nan 8.190 nan 0.000 0.471 104 T N 4.534 119.146 114.554 0.097 0.000 2.831 104 T HA 0.393 4.741 4.350 -0.004 0.000 0.291 104 T C 1.284 175.858 174.700 -0.211 0.000 0.981 104 T CA 1.377 63.484 62.100 0.011 0.000 1.174 104 T CB -0.211 68.746 68.868 0.150 0.000 0.929 104 T HN 1.467 nan 8.240 nan 0.000 0.532 105 G N 4.835 113.420 108.800 -0.358 0.000 2.424 105 G HA2 -0.197 3.761 3.960 -0.004 0.000 0.207 105 G HA3 -0.197 3.761 3.960 -0.004 0.000 0.207 105 G C 0.109 174.893 174.900 -0.193 0.000 1.061 105 G CA -0.188 44.591 45.100 -0.534 0.000 0.657 105 G HN 0.809 nan 8.290 nan 0.000 0.508 106 I N 3.755 124.267 120.570 -0.097 0.000 2.471 106 I HA 0.486 4.653 4.170 -0.004 0.000 0.294 106 I C 1.407 177.514 176.117 -0.017 0.000 1.123 106 I CA 0.878 62.158 61.300 -0.033 0.000 1.336 106 I CB 0.636 38.641 38.000 0.008 0.000 1.430 106 I HN 0.374 nan 8.210 nan 0.000 0.533 107 G N 6.904 115.696 108.800 -0.014 0.000 2.547 107 G HA2 0.380 4.338 3.960 -0.004 0.000 0.291 107 G HA3 0.380 4.338 3.960 -0.004 0.000 0.291 107 G C -1.932 172.975 174.900 0.012 0.000 1.211 107 G CA -1.004 44.096 45.100 0.001 0.000 0.950 107 G HN 0.308 nan 8.290 nan 0.000 0.504 108 P HA -0.086 nan 4.420 nan 0.000 0.210 108 P C 2.511 179.823 177.300 0.019 0.000 1.189 108 P CA 2.635 65.746 63.100 0.020 0.000 0.920 108 P CB -0.155 31.556 31.700 0.019 0.000 0.782 109 S N 0.007 115.717 115.700 0.017 0.000 2.380 109 S HA -0.265 4.203 4.470 -0.004 0.000 0.229 109 S C 2.130 176.740 174.600 0.016 0.000 1.043 109 S CA 2.658 60.868 58.200 0.016 0.000 1.038 109 S CB -1.519 61.691 63.200 0.016 0.000 0.872 109 S HN 0.175 nan 8.310 nan 0.000 0.456 110 A N 0.696 123.525 122.820 0.015 0.000 1.930 110 A HA 0.414 4.731 4.320 -0.004 0.000 0.217 110 A C 2.574 180.167 177.584 0.015 0.000 1.175 110 A CA 1.857 53.902 52.037 0.013 0.000 0.627 110 A CB -0.860 18.144 19.000 0.007 0.000 0.815 110 A HN 1.052 nan 8.150 nan 0.000 0.443 111 A N -0.243 122.589 122.820 0.019 0.000 1.930 111 A HA -0.044 4.274 4.320 -0.004 0.000 0.215 111 A C 2.194 179.793 177.584 0.026 0.000 1.176 111 A CA 1.076 53.130 52.037 0.028 0.000 0.632 111 A CB -0.386 18.637 19.000 0.039 0.000 0.819 111 A HN 0.524 nan 8.150 nan 0.000 0.445 112 R N 0.624 121.137 120.500 0.022 0.000 2.097 112 R HA -0.225 4.112 4.340 -0.004 0.000 0.236 112 R C 2.317 178.626 176.300 0.014 0.000 1.135 112 R CA 2.043 58.154 56.100 0.018 0.000 0.934 112 R CB -0.576 29.734 30.300 0.016 0.000 0.846 112 R HN 0.763 nan 8.270 nan 0.000 0.431 113 K N 0.638 121.046 120.400 0.012 0.000 2.059 113 K HA -0.179 4.138 4.320 -0.004 0.000 0.212 113 K C 1.868 178.472 176.600 0.007 0.000 1.050 113 K CA 1.718 58.010 56.287 0.009 0.000 0.927 113 K CB -0.526 31.979 32.500 0.009 0.000 0.714 113 K HN 0.009 nan 8.250 nan 0.000 0.447 114 L N 1.657 122.885 121.223 0.009 0.000 2.349 114 L HA -0.123 4.214 4.340 -0.004 0.000 0.220 114 L C 2.199 179.070 176.870 0.002 0.000 1.130 114 L CA 1.008 55.851 54.840 0.005 0.000 0.791 114 L CB -0.374 41.690 42.059 0.010 0.000 0.918 114 L HN 0.120 nan 8.230 nan 0.000 0.444 115 V N -2.412 117.505 119.914 0.006 0.000 2.878 115 V HA -0.072 4.046 4.120 -0.004 0.000 0.250 115 V C 1.750 177.842 176.094 -0.002 0.000 1.075 115 V CA 0.927 63.228 62.300 0.001 0.000 1.096 115 V CB -0.465 31.362 31.823 0.007 0.000 0.724 115 V HN 0.341 nan 8.190 nan 0.000 0.467 116 D N 0.634 121.035 120.400 0.000 0.000 2.363 116 D HA -0.052 4.586 4.640 -0.004 0.000 0.220 116 D C 1.652 177.950 176.300 -0.004 0.000 0.994 116 D CA 0.633 54.633 54.000 -0.001 0.000 0.890 116 D CB 0.219 41.020 40.800 0.001 0.000 0.906 116 D HN 0.540 nan 8.370 nan 0.000 0.530 117 E N -0.477 119.720 120.200 -0.005 0.000 2.481 117 E HA 0.174 4.522 4.350 -0.004 0.000 0.198 117 E C 1.236 177.828 176.600 -0.013 0.000 1.027 117 E CA 0.064 56.459 56.400 -0.008 0.000 0.900 117 E CB 1.106 30.802 29.700 -0.007 0.000 0.993 117 E HN 0.180 nan 8.360 nan 0.000 0.482 118 G N 1.326 110.117 108.800 -0.015 0.000 2.136 118 G HA2 -0.324 3.633 3.960 -0.004 0.000 0.242 118 G HA3 -0.324 3.633 3.960 -0.004 0.000 0.242 118 G C 0.445 175.327 174.900 -0.030 0.000 0.989 118 G CA 0.269 45.355 45.100 -0.022 0.000 0.682 118 G HN 0.385 nan 8.290 nan 0.000 0.522 119 I N -0.775 119.779 120.570 -0.026 0.000 2.312 119 I HA 0.866 5.033 4.170 -0.004 0.000 0.291 119 I C 0.834 176.928 176.117 -0.038 0.000 1.031 119 I CA 0.355 61.635 61.300 -0.034 0.000 1.293 119 I CB 0.537 38.523 38.000 -0.022 0.000 1.403 119 I HN 0.308 nan 8.210 nan 0.000 0.484 120 K N 2.234 122.592 120.400 -0.071 0.000 2.638 120 K HA 0.185 4.503 4.320 -0.004 0.000 0.207 120 K C 1.389 177.867 176.600 -0.203 0.000 1.429 120 K CA 0.948 57.176 56.287 -0.098 0.000 0.957 120 K CB 0.258 32.697 32.500 -0.101 0.000 1.733 120 K HN 0.847 nan 8.250 nan 0.000 0.474 121 T N 0.296 114.692 114.554 -0.263 0.000 2.801 121 T HA 0.085 4.432 4.350 -0.004 0.000 0.324 121 T C 1.360 175.839 174.700 -0.369 0.000 1.088 121 T CA -0.146 61.681 62.100 -0.455 0.000 0.975 121 T CB 0.410 69.073 68.868 -0.343 0.000 1.316 121 T HN 0.083 nan 8.240 nan 0.000 0.533 122 L N -1.447 119.535 121.223 -0.401 0.000 2.202 122 L HA 0.435 4.773 4.340 -0.004 0.000 0.205 122 L C 2.781 179.559 176.870 -0.153 0.000 1.083 122 L CA 1.541 56.261 54.840 -0.201 0.000 0.790 122 L CB -1.979 39.986 42.059 -0.156 0.000 0.942 122 L HN 0.827 nan 8.230 nan 0.000 0.452 123 E N 0.633 120.740 120.200 -0.156 0.000 2.265 123 E HA -0.208 4.140 4.350 -0.004 0.000 0.196 123 E C 1.643 178.184 176.600 -0.099 0.000 0.996 123 E CA 1.471 57.803 56.400 -0.112 0.000 0.832 123 E CB -1.051 28.589 29.700 -0.099 0.000 0.756 123 E HN 0.666 nan 8.360 nan 0.000 0.491 124 D N 0.213 120.545 120.400 -0.113 0.000 2.077 124 D HA -0.068 4.570 4.640 -0.004 0.000 0.193 124 D C 2.110 178.367 176.300 -0.071 0.000 0.989 124 D CA 1.057 55.005 54.000 -0.088 0.000 0.831 124 D CB -0.354 40.391 40.800 -0.091 0.000 0.979 124 D HN 0.413 nan 8.370 nan 0.000 0.449 125 L N 0.510 121.689 121.223 -0.072 0.000 1.997 125 L HA -0.236 4.102 4.340 -0.004 0.000 0.216 125 L C 2.549 179.383 176.870 -0.060 0.000 1.074 125 L CA 1.523 56.330 54.840 -0.055 0.000 0.763 125 L CB -0.425 41.604 42.059 -0.050 0.000 0.890 125 L HN 0.031 nan 8.230 nan 0.000 0.434 126 R N -0.037 120.419 120.500 -0.074 0.000 2.170 126 R HA -0.144 4.194 4.340 -0.004 0.000 0.242 126 R C 1.622 177.886 176.300 -0.059 0.000 1.145 126 R CA 0.893 56.950 56.100 -0.072 0.000 0.984 126 R CB -0.270 29.983 30.300 -0.078 0.000 0.869 126 R HN 0.246 nan 8.270 nan 0.000 0.455 127 K N 0.305 120.672 120.400 -0.055 0.000 2.458 127 K HA 0.097 4.414 4.320 -0.004 0.000 0.194 127 K C 0.274 176.851 176.600 -0.039 0.000 1.024 127 K CA 0.358 56.618 56.287 -0.045 0.000 1.108 127 K CB 0.196 32.670 32.500 -0.044 0.000 0.846 127 K HN 0.281 nan 8.250 nan 0.000 0.518 128 N N 0.677 119.353 118.700 -0.040 0.000 2.536 128 N HA 0.062 4.799 4.740 -0.004 0.000 0.286 128 N C 0.185 175.679 175.510 -0.027 0.000 1.577 128 N CA -0.001 53.031 53.050 -0.031 0.000 0.883 128 N CB 0.873 39.343 38.487 -0.029 0.000 1.390 128 N HN 0.158 nan 8.380 nan 0.000 0.491 129 E N 1.492 121.673 120.200 -0.032 0.000 2.086 129 E HA -0.244 4.103 4.350 -0.004 0.000 0.200 129 E C 1.201 177.793 176.600 -0.015 0.000 1.012 129 E CA 1.652 58.034 56.400 -0.029 0.000 0.812 129 E CB -0.017 29.661 29.700 -0.036 0.000 0.743 129 E HN 0.477 nan 8.360 nan 0.000 0.453 130 D N 0.557 120.950 120.400 -0.011 0.000 2.315 130 D HA -0.199 4.439 4.640 -0.004 0.000 0.211 130 D C 1.610 177.911 176.300 0.002 0.000 0.977 130 D CA 1.772 55.770 54.000 -0.002 0.000 0.894 130 D CB -0.271 40.528 40.800 -0.003 0.000 0.910 130 D HN 0.198 nan 8.370 nan 0.000 0.490 131 K N 0.412 120.811 120.400 -0.002 0.000 2.374 131 K HA 0.300 4.617 4.320 -0.004 0.000 0.196 131 K C 1.311 177.916 176.600 0.008 0.000 1.023 131 K CA -0.013 56.276 56.287 0.003 0.000 1.103 131 K CB -0.263 32.237 32.500 0.000 0.000 0.848 131 K HN 0.209 nan 8.250 nan 0.000 0.528 132 L N 2.379 123.606 121.223 0.008 0.000 2.334 132 L HA 0.257 4.595 4.340 -0.004 0.000 0.277 132 L C 0.863 177.752 176.870 0.032 0.000 1.075 132 L CA -0.959 53.889 54.840 0.013 0.000 0.804 132 L CB 1.504 43.562 42.059 -0.001 0.000 1.174 132 L HN 0.616 nan 8.230 nan 0.000 0.438 133 N N 0.013 118.743 118.700 0.049 0.000 2.328 133 N HA -0.077 4.660 4.740 -0.004 0.000 0.277 133 N C 0.817 176.402 175.510 0.125 0.000 1.286 133 N CA -0.533 52.571 53.050 0.089 0.000 0.949 133 N CB 0.601 39.148 38.487 0.100 0.000 1.136 133 N HN 0.644 nan 8.380 nan 0.000 0.550 134 H N -1.561 117.550 119.070 0.068 0.000 2.428 134 H HA -0.112 4.442 4.556 -0.004 0.000 0.296 134 H C 2.047 177.450 175.328 0.125 0.000 1.062 134 H CA 1.651 57.740 56.048 0.069 0.000 1.350 134 H CB -0.280 29.512 29.762 0.050 0.000 1.403 134 H HN 0.676 nan 8.280 nan 0.000 0.533 135 H N 0.902 120.025 119.070 0.089 0.000 2.267 135 H HA -0.118 4.435 4.556 -0.004 0.000 0.297 135 H C 1.932 177.259 175.328 -0.002 0.000 1.080 135 H CA 2.360 58.431 56.048 0.039 0.000 1.278 135 H CB -0.239 29.564 29.762 0.068 0.000 1.365 135 H HN 0.550 nan 8.280 nan 0.000 0.489 136 Q N -0.051 119.778 119.800 0.047 0.000 2.234 136 Q HA -0.140 4.197 4.340 -0.004 0.000 0.206 136 Q C 2.525 178.514 176.000 -0.019 0.000 0.980 136 Q CA 1.171 56.954 55.803 -0.034 0.000 0.869 136 Q CB 0.027 28.748 28.738 -0.028 0.000 0.912 136 Q HN 0.381 nan 8.270 nan 0.000 0.436 137 R N 0.689 121.165 120.500 -0.041 0.000 2.070 137 R HA -0.140 4.198 4.340 -0.004 0.000 0.232 137 R C 2.171 178.386 176.300 -0.140 0.000 1.138 137 R CA 1.269 57.309 56.100 -0.100 0.000 0.936 137 R CB -0.079 30.149 30.300 -0.120 0.000 0.839 137 R HN 0.193 nan 8.270 nan 0.000 0.429 138 I N 0.505 120.974 120.570 -0.168 0.000 2.151 138 I HA -0.199 3.969 4.170 -0.004 0.000 0.243 138 I C 2.469 178.562 176.117 -0.039 0.000 1.080 138 I CA 1.814 63.038 61.300 -0.127 0.000 1.339 138 I CB -1.826 36.152 38.000 -0.038 0.000 1.039 138 I HN 0.411 nan 8.210 nan 0.000 0.409 139 G N 1.037 109.887 108.800 0.084 0.000 2.440 139 G HA2 -0.260 3.697 3.960 -0.004 0.000 0.218 139 G HA3 -0.260 3.697 3.960 -0.004 0.000 0.218 139 G C 1.802 176.719 174.900 0.028 0.000 1.154 139 G CA 0.758 45.938 45.100 0.133 0.000 0.767 139 G HN 0.378 nan 8.290 nan 0.000 0.552 140 L N 0.434 121.652 121.223 -0.008 0.000 2.141 140 L HA 0.167 4.505 4.340 -0.004 0.000 0.209 140 L C 2.574 179.375 176.870 -0.115 0.000 1.094 140 L CA 2.094 56.922 54.840 -0.018 0.000 0.763 140 L CB -0.274 41.748 42.059 -0.062 0.000 0.908 140 L HN 0.224 nan 8.230 nan 0.000 0.437 141 K N -1.463 118.782 120.400 -0.258 0.000 2.148 141 K HA -0.172 4.145 4.320 -0.004 0.000 0.204 141 K C 0.532 176.786 176.600 -0.578 0.000 1.050 141 K CA 1.396 57.392 56.287 -0.486 0.000 0.942 141 K CB -0.043 31.998 32.500 -0.765 0.000 0.724 141 K HN 0.400 nan 8.250 nan 0.000 0.446 142 Y N -0.746 119.313 120.300 -0.403 0.000 2.696 142 Y HA 0.119 4.667 4.550 -0.004 0.000 0.260 142 Y C 0.841 176.420 175.900 -0.535 0.000 1.165 142 Y CA -1.157 56.581 58.100 -0.603 0.000 1.189 142 Y CB -0.257 37.514 38.460 -1.148 0.000 1.180 142 Y HN 0.013 nan 8.280 nan 0.000 0.538 143 F N 1.511 121.323 119.950 -0.229 0.000 2.048 143 F HA -0.366 4.158 4.527 -0.004 0.000 0.296 143 F C 1.776 177.574 175.800 -0.003 0.000 1.109 143 F CA 2.308 60.258 58.000 -0.083 0.000 1.214 143 F CB 0.054 39.025 39.000 -0.048 0.000 0.963 143 F HN 0.097 nan 8.300 nan 0.000 0.491 144 E N 0.483 120.796 120.200 0.188 0.000 2.000 144 E HA -0.233 4.115 4.350 -0.004 0.000 0.199 144 E C 1.959 178.572 176.600 0.021 0.000 1.011 144 E CA 1.752 58.203 56.400 0.085 0.000 0.836 144 E CB -0.884 28.907 29.700 0.152 0.000 0.778 144 E HN 0.361 nan 8.360 nan 0.000 0.462 145 D N -0.355 120.092 120.400 0.079 0.000 2.218 145 D HA -0.200 4.437 4.640 -0.004 0.000 0.194 145 D C 1.485 177.935 176.300 0.250 0.000 1.007 145 D CA 0.945 55.028 54.000 0.139 0.000 0.879 145 D CB -0.264 40.629 40.800 0.154 0.000 0.918 145 D HN 0.099 nan 8.370 nan 0.000 0.449 146 F N 0.850 120.771 119.950 -0.049 0.000 2.546 146 F HA 0.013 4.538 4.527 -0.004 0.000 0.298 146 F C 2.077 177.781 175.800 -0.159 0.000 1.120 146 F CA 0.435 58.374 58.000 -0.101 0.000 1.456 146 F CB -0.447 38.491 39.000 -0.103 0.000 1.088 146 F HN 0.094 nan 8.300 nan 0.000 0.572 147 E N -0.149 120.042 120.200 -0.015 0.000 2.442 147 E HA -0.032 4.316 4.350 -0.004 0.000 0.195 147 E C 0.450 177.031 176.600 -0.032 0.000 1.030 147 E CA 0.134 56.477 56.400 -0.095 0.000 0.869 147 E CB 0.198 29.765 29.700 -0.222 0.000 0.857 147 E HN 0.313 nan 8.360 nan 0.000 0.505 148 K N 1.406 121.815 120.400 0.014 0.000 2.185 148 K HA 0.266 4.584 4.320 -0.004 0.000 0.271 148 K C 0.235 176.846 176.600 0.018 0.000 1.013 148 K CA -0.577 55.724 56.287 0.024 0.000 0.943 148 K CB 1.016 33.544 32.500 0.047 0.000 0.998 148 K HN -0.200 nan 8.250 nan 0.000 0.468 149 R N 1.482 121.992 120.500 0.017 0.000 2.532 149 R HA 0.403 4.740 4.340 -0.004 0.000 0.272 149 R C 0.184 176.502 176.300 0.030 0.000 1.032 149 R CA -0.663 55.446 56.100 0.015 0.000 1.089 149 R CB 0.396 30.707 30.300 0.018 0.000 1.098 149 R HN 0.548 nan 8.270 nan 0.000 0.526 150 I N 3.219 123.807 120.570 0.029 0.000 2.359 150 I HA 0.293 4.460 4.170 -0.004 0.000 0.294 150 I C -2.063 174.091 176.117 0.062 0.000 0.987 150 I CA -2.174 59.153 61.300 0.044 0.000 1.225 150 I CB 1.749 39.763 38.000 0.023 0.000 1.366 150 I HN 0.152 nan 8.210 nan 0.000 0.466 151 P HA 0.223 nan 4.420 nan 0.000 0.290 151 P C 0.209 177.573 177.300 0.105 0.000 1.276 151 P CA -0.758 62.391 63.100 0.083 0.000 0.808 151 P CB 1.095 32.843 31.700 0.080 0.000 0.966 152 R N 3.557 124.131 120.500 0.125 0.000 2.140 152 R HA -0.233 4.104 4.340 -0.004 0.000 0.250 152 R C 1.088 177.481 176.300 0.154 0.000 1.150 152 R CA 1.772 57.979 56.100 0.177 0.000 0.966 152 R CB -0.883 29.541 30.300 0.207 0.000 0.869 152 R HN 0.315 nan 8.270 nan 0.000 0.445 153 E N 0.859 121.124 120.200 0.108 0.000 2.160 153 E HA -0.202 4.145 4.350 -0.004 0.000 0.195 153 E C 1.796 178.450 176.600 0.090 0.000 0.991 153 E CA 1.597 58.054 56.400 0.095 0.000 0.810 153 E CB -0.066 29.685 29.700 0.085 0.000 0.742 153 E HN 0.676 nan 8.360 nan 0.000 0.466 154 E N -0.019 120.238 120.200 0.094 0.000 2.016 154 E HA -0.080 4.268 4.350 -0.004 0.000 0.190 154 E C 2.077 178.679 176.600 0.003 0.000 0.985 154 E CA 0.658 57.093 56.400 0.060 0.000 0.802 154 E CB -0.039 29.721 29.700 0.100 0.000 0.762 154 E HN 0.092 nan 8.360 nan 0.000 0.448 155 M N 0.494 120.093 119.600 -0.002 0.000 2.195 155 M HA -0.161 4.317 4.480 -0.004 0.000 0.260 155 M C 2.190 178.410 176.300 -0.133 0.000 1.066 155 M CA 1.076 56.285 55.300 -0.151 0.000 1.089 155 M CB -0.718 31.745 32.600 -0.228 0.000 1.377 155 M HN 0.126 nan 8.290 nan 0.000 0.411 156 L N 0.145 121.405 121.223 0.062 0.000 1.994 156 L HA -0.198 4.140 4.340 -0.004 0.000 0.208 156 L C 2.480 179.349 176.870 -0.002 0.000 1.071 156 L CA 1.875 56.775 54.840 0.100 0.000 0.745 156 L CB -1.196 40.950 42.059 0.144 0.000 0.892 156 L HN 0.393 nan 8.230 nan 0.000 0.431 157 Q N -1.164 118.621 119.800 -0.025 0.000 2.170 157 Q HA -0.200 4.138 4.340 -0.004 0.000 0.203 157 Q C 2.154 178.071 176.000 -0.138 0.000 0.976 157 Q CA 1.752 57.511 55.803 -0.073 0.000 0.858 157 Q CB -0.221 28.469 28.738 -0.080 0.000 0.907 157 Q HN 0.596 nan 8.270 nan 0.000 0.433 158 M N -0.084 119.441 119.600 -0.126 0.000 2.086 158 M HA -0.208 4.270 4.480 -0.004 0.000 0.261 158 M C 2.240 178.391 176.300 -0.247 0.000 1.067 158 M CA 1.864 57.067 55.300 -0.162 0.000 1.116 158 M CB -0.910 31.717 32.600 0.045 0.000 1.348 158 M HN 0.134 nan 8.290 nan 0.000 0.407 159 Q N 1.028 120.711 119.800 -0.195 0.000 2.181 159 Q HA -0.215 4.123 4.340 -0.004 0.000 0.205 159 Q C 1.278 177.195 176.000 -0.138 0.000 0.980 159 Q CA 2.014 57.719 55.803 -0.164 0.000 0.862 159 Q CB -0.102 28.571 28.738 -0.108 0.000 0.905 159 Q HN 0.508 nan 8.270 nan 0.000 0.429 160 D N 0.423 120.747 120.400 -0.127 0.000 2.149 160 D HA -0.079 4.558 4.640 -0.004 0.000 0.201 160 D C 1.934 178.125 176.300 -0.182 0.000 0.972 160 D CA 0.904 54.835 54.000 -0.115 0.000 0.835 160 D CB -0.081 40.667 40.800 -0.086 0.000 0.966 160 D HN 0.374 nan 8.370 nan 0.000 0.476 161 I N 0.435 120.829 120.570 -0.294 0.000 2.113 161 I HA -0.250 3.918 4.170 -0.004 0.000 0.238 161 I C 2.457 178.353 176.117 -0.368 0.000 1.070 161 I CA 0.695 61.762 61.300 -0.388 0.000 1.332 161 I CB -0.308 37.299 38.000 -0.655 0.000 1.044 161 I HN -0.120 nan 8.210 nan 0.000 0.402 162 V N 1.386 121.043 119.914 -0.428 0.000 2.282 162 V HA -0.299 3.819 4.120 -0.004 0.000 0.249 162 V C 2.362 178.351 176.094 -0.174 0.000 1.057 162 V CA 1.935 64.065 62.300 -0.283 0.000 1.032 162 V CB -0.635 31.065 31.823 -0.204 0.000 0.645 162 V HN 0.382 nan 8.190 nan 0.000 0.447 163 L N 1.110 122.252 121.223 -0.135 0.000 2.156 163 L HA -0.112 4.226 4.340 -0.004 0.000 0.208 163 L C 2.543 179.368 176.870 -0.075 0.000 1.095 163 L CA 1.699 56.492 54.840 -0.079 0.000 0.770 163 L CB -0.958 41.081 42.059 -0.034 0.000 0.914 163 L HN 0.545 nan 8.230 nan 0.000 0.439 164 N N 0.167 118.811 118.700 -0.093 0.000 2.244 164 N HA -0.208 4.529 4.740 -0.004 0.000 0.183 164 N C 1.491 176.959 175.510 -0.069 0.000 1.016 164 N CA 1.321 54.328 53.050 -0.070 0.000 0.866 164 N CB -0.142 38.307 38.487 -0.064 0.000 0.980 164 N HN 0.297 nan 8.380 nan 0.000 0.430 165 E N 0.879 121.020 120.200 -0.099 0.000 2.031 165 E HA -0.069 4.278 4.350 -0.004 0.000 0.193 165 E C 2.231 178.787 176.600 -0.073 0.000 0.994 165 E CA 0.884 57.233 56.400 -0.086 0.000 0.800 165 E CB -0.591 29.042 29.700 -0.111 0.000 0.752 165 E HN 0.221 nan 8.360 nan 0.000 0.447 166 V N 1.824 121.670 119.914 -0.114 0.000 2.380 166 V HA -0.269 3.848 4.120 -0.004 0.000 0.251 166 V C 2.517 178.611 176.094 -0.001 0.000 1.063 166 V CA 1.895 64.106 62.300 -0.148 0.000 1.055 166 V CB -0.457 31.231 31.823 -0.226 0.000 0.657 166 V HN 0.231 nan 8.190 nan 0.000 0.455 167 K N -0.097 120.307 120.400 0.006 0.000 2.097 167 K HA -0.197 4.121 4.320 -0.004 0.000 0.206 167 K C 2.204 178.838 176.600 0.057 0.000 1.049 167 K CA 1.400 57.715 56.287 0.047 0.000 0.933 167 K CB -0.087 32.426 32.500 0.022 0.000 0.717 167 K HN 0.444 nan 8.250 nan 0.000 0.442 168 K N 0.356 120.774 120.400 0.030 0.000 2.148 168 K HA -0.089 4.228 4.320 -0.004 0.000 0.204 168 K C 1.995 178.629 176.600 0.056 0.000 1.050 168 K CA 0.942 57.247 56.287 0.030 0.000 0.942 168 K CB 0.012 32.516 32.500 0.007 0.000 0.724 168 K HN 0.181 nan 8.250 nan 0.000 0.446 169 L N 0.057 121.335 121.223 0.093 0.000 2.131 169 L HA -0.024 4.314 4.340 -0.004 0.000 0.206 169 L C 0.293 177.260 176.870 0.162 0.000 1.087 169 L CA 0.647 55.568 54.840 0.135 0.000 0.767 169 L CB 0.021 42.202 42.059 0.202 0.000 0.917 169 L HN 0.154 nan 8.230 nan 0.000 0.441 170 D N -1.789 118.748 120.400 0.228 0.000 2.192 170 D HA 0.086 4.723 4.640 -0.004 0.000 0.200 170 D C -2.246 174.155 176.300 0.168 0.000 1.281 170 D CA -0.928 53.163 54.000 0.152 0.000 0.895 170 D CB 1.157 41.977 40.800 0.034 0.000 1.643 170 D HN -0.247 nan 8.370 nan 0.000 0.510 171 P HA -0.080 nan 4.420 nan 0.000 0.229 171 P C 0.871 178.176 177.300 0.008 0.000 1.150 171 P CA 0.728 63.861 63.100 0.055 0.000 0.765 171 P CB 0.506 32.221 31.700 0.025 0.000 0.783 172 E N -1.729 118.436 120.200 -0.058 0.000 2.385 172 E HA -0.022 4.326 4.350 -0.004 0.000 0.194 172 E C 0.117 176.552 176.600 -0.274 0.000 1.013 172 E CA -0.068 56.203 56.400 -0.215 0.000 0.866 172 E CB -0.500 28.978 29.700 -0.370 0.000 0.832 172 E HN 0.120 nan 8.360 nan 0.000 0.500 173 Y N 0.348 120.562 120.300 -0.143 0.000 2.610 173 Y HA 0.113 4.660 4.550 -0.004 0.000 0.332 173 Y C 0.364 176.203 175.900 -0.102 0.000 1.201 173 Y CA 0.274 58.328 58.100 -0.077 0.000 1.465 173 Y CB 0.327 38.805 38.460 0.031 0.000 1.283 173 Y HN -0.059 nan 8.280 nan 0.000 0.563 174 I N 3.381 123.980 120.570 0.049 0.000 2.377 174 I HA 0.581 4.749 4.170 -0.004 0.000 0.293 174 I C -0.419 175.716 176.117 0.029 0.000 0.987 174 I CA -0.580 60.701 61.300 -0.031 0.000 1.185 174 I CB 1.325 39.201 38.000 -0.208 0.000 1.341 174 I HN 0.631 nan 8.210 nan 0.000 0.455 175 A N 4.249 127.129 122.820 0.100 0.000 2.359 175 A HA 0.824 5.142 4.320 -0.004 0.000 0.303 175 A C -0.633 177.057 177.584 0.177 0.000 1.066 175 A CA -0.441 51.670 52.037 0.123 0.000 0.730 175 A CB 1.302 20.315 19.000 0.021 0.000 1.211 175 A HN 0.591 nan 8.150 nan 0.000 0.439 176 T N 1.723 116.411 114.554 0.224 0.000 2.848 176 T HA 0.487 4.835 4.350 -0.004 0.000 0.285 176 T C -0.486 174.299 174.700 0.140 0.000 0.995 176 T CA -0.406 61.809 62.100 0.191 0.000 0.970 176 T CB 1.485 70.484 68.868 0.220 0.000 0.976 176 T HN 0.484 nan 8.240 nan 0.000 0.441 177 V N 3.214 123.215 119.914 0.146 0.000 2.408 177 V HA 0.229 4.346 4.120 -0.004 0.000 0.267 177 V C 0.712 176.936 176.094 0.218 0.000 1.047 177 V CA -0.521 61.852 62.300 0.122 0.000 0.937 177 V CB -0.047 31.803 31.823 0.045 0.000 0.999 177 V HN 1.080 nan 8.190 nan 0.000 0.472 178 C N 3.264 122.668 119.300 0.173 0.000 1.506 178 C HA 0.904 5.361 4.460 -0.004 0.000 0.237 178 C C 1.289 176.412 174.990 0.222 0.000 3.028 178 C CA 0.307 59.445 59.018 0.201 0.000 1.867 178 C CB -0.227 27.631 27.740 0.196 0.000 2.380 178 C HN 1.319 nan 8.230 nan 0.000 0.273 179 G N 0.430 109.341 108.800 0.186 0.000 2.880 179 G HA2 -0.148 3.809 3.960 -0.004 0.000 0.617 179 G HA3 -0.148 3.809 3.960 -0.004 0.000 0.617 179 G C 0.730 175.718 174.900 0.147 0.000 1.493 179 G CA 0.524 45.718 45.100 0.156 0.000 0.916 179 G HN 1.647 nan 8.290 nan 0.000 0.553 180 S N -0.334 115.427 115.700 0.103 0.000 2.400 180 S HA -0.311 4.157 4.470 -0.004 0.000 0.234 180 S C 2.109 176.749 174.600 0.066 0.000 1.049 180 S CA 2.521 60.757 58.200 0.059 0.000 1.039 180 S CB -0.482 62.751 63.200 0.054 0.000 0.856 180 S HN 1.801 nan 8.310 nan 0.000 0.465 181 F N 2.902 122.856 119.950 0.005 0.000 2.091 181 F HA -0.156 4.368 4.527 -0.004 0.000 0.299 181 F C 2.656 178.460 175.800 0.006 0.000 1.103 181 F CA 1.998 60.003 58.000 0.007 0.000 1.228 181 F CB -0.445 38.564 39.000 0.015 0.000 0.984 181 F HN 0.118 nan 8.300 nan 0.000 0.477 182 R N 0.486 120.981 120.500 -0.008 0.000 2.105 182 R HA -0.109 4.229 4.340 -0.004 0.000 0.239 182 R C 1.981 178.159 176.300 -0.204 0.000 1.135 182 R CA 1.417 57.441 56.100 -0.126 0.000 0.967 182 R CB -0.219 30.129 30.300 0.079 0.000 0.861 182 R HN 0.315 nan 8.270 nan 0.000 0.442 183 R N -0.644 119.772 120.500 -0.140 0.000 2.328 183 R HA 0.052 4.389 4.340 -0.004 0.000 0.206 183 R C 0.823 177.023 176.300 -0.168 0.000 0.990 183 R CA 0.596 56.611 56.100 -0.142 0.000 1.085 183 R CB 0.315 30.548 30.300 -0.111 0.000 0.998 183 R HN 0.502 nan 8.270 nan 0.000 0.484 184 G N 0.526 109.177 108.800 -0.248 0.000 2.157 184 G HA2 -0.335 3.623 3.960 -0.004 0.000 0.248 184 G HA3 -0.335 3.623 3.960 -0.004 0.000 0.248 184 G C 0.376 175.187 174.900 -0.149 0.000 0.979 184 G CA 0.000 44.967 45.100 -0.221 0.000 0.650 184 G HN 0.559 nan 8.290 nan 0.000 0.529 185 A N -0.226 122.529 122.820 -0.109 0.000 2.555 185 A HA 0.484 4.802 4.320 -0.004 0.000 0.233 185 A C 1.233 178.815 177.584 -0.004 0.000 1.060 185 A CA 1.609 53.629 52.037 -0.030 0.000 0.759 185 A CB 0.254 19.267 19.000 0.022 0.000 0.995 185 A HN 0.580 nan 8.150 nan 0.000 0.506 186 E N 0.086 120.293 120.200 0.011 0.000 2.299 186 E HA 0.053 4.401 4.350 -0.004 0.000 0.193 186 E C 0.614 177.248 176.600 0.056 0.000 0.998 186 E CA 1.214 57.629 56.400 0.026 0.000 0.851 186 E CB 0.072 29.779 29.700 0.011 0.000 0.795 186 E HN 0.834 nan 8.360 nan 0.000 0.492 187 S N -2.327 113.411 115.700 0.064 0.000 2.596 187 S HA 0.775 5.243 4.470 -0.004 0.000 0.270 187 S C -0.595 174.054 174.600 0.081 0.000 1.155 187 S CA -0.812 57.431 58.200 0.071 0.000 0.827 187 S CB 1.902 65.130 63.200 0.046 0.000 1.130 187 S HN -0.092 nan 8.310 nan 0.000 0.467 188 S N -0.689 115.055 115.700 0.073 0.000 2.651 188 S HA 0.744 5.212 4.470 -0.004 0.000 0.279 188 S C 0.749 175.362 174.600 0.021 0.000 1.148 188 S CA -0.367 57.870 58.200 0.062 0.000 0.837 188 S CB 1.470 64.720 63.200 0.085 0.000 1.138 188 S HN 1.177 nan 8.310 nan 0.000 0.478 189 G N 0.137 108.938 108.800 0.002 0.000 2.656 189 G HA2 0.377 4.334 3.960 -0.004 0.000 0.211 189 G HA3 0.377 4.334 3.960 -0.004 0.000 0.211 189 G C -0.307 174.549 174.900 -0.073 0.000 1.137 189 G CA 0.483 45.563 45.100 -0.034 0.000 0.802 189 G HN 0.765 nan 8.290 nan 0.000 0.527 190 D N -2.114 118.249 120.400 -0.062 0.000 2.764 190 D HA 0.231 4.868 4.640 -0.004 0.000 0.293 190 D C -0.875 175.380 176.300 -0.074 0.000 1.287 190 D CA -0.728 53.214 54.000 -0.095 0.000 0.768 190 D CB 0.458 41.184 40.800 -0.123 0.000 1.288 190 D HN -0.018 nan 8.370 nan 0.000 0.426 191 M N 0.433 119.984 119.600 -0.081 0.000 2.300 191 M HA 0.431 4.909 4.480 -0.004 0.000 0.348 191 M C -1.484 174.791 176.300 -0.041 0.000 1.151 191 M CA -0.384 54.870 55.300 -0.076 0.000 1.046 191 M CB 1.183 33.741 32.600 -0.070 0.000 1.647 191 M HN 0.408 nan 8.290 nan 0.000 0.451 192 D N 4.352 124.735 120.400 -0.029 0.000 2.469 192 D HA 0.405 5.042 4.640 -0.004 0.000 0.251 192 D C -1.561 174.735 176.300 -0.006 0.000 1.173 192 D CA -0.201 53.792 54.000 -0.011 0.000 0.882 192 D CB 1.504 42.318 40.800 0.022 0.000 1.129 192 D HN 0.343 nan 8.370 nan 0.000 0.549 193 V N 3.754 123.666 119.914 -0.004 0.000 2.427 193 V HA 0.477 4.595 4.120 -0.004 0.000 0.286 193 V C -0.023 176.075 176.094 0.007 0.000 1.034 193 V CA -0.776 61.532 62.300 0.013 0.000 0.893 193 V CB 1.379 33.215 31.823 0.021 0.000 0.982 193 V HN 0.388 nan 8.190 nan 0.000 0.452 194 L N 5.489 126.739 121.223 0.045 0.000 2.307 194 L HA 0.671 5.008 4.340 -0.004 0.000 0.284 194 L C -0.511 176.505 176.870 0.243 0.000 1.023 194 L CA -0.031 54.860 54.840 0.086 0.000 0.810 194 L CB 1.499 43.561 42.059 0.005 0.000 1.231 194 L HN 0.582 nan 8.230 nan 0.000 0.423 195 L N 2.362 123.729 121.223 0.240 0.000 2.388 195 L HA 0.890 5.227 4.340 -0.004 0.000 0.264 195 L C -0.374 176.577 176.870 0.135 0.000 0.998 195 L CA 0.258 55.199 54.840 0.169 0.000 0.817 195 L CB 2.407 44.505 42.059 0.063 0.000 1.338 195 L HN 0.629 nan 8.230 nan 0.000 0.414 196 T N 1.620 116.154 114.554 -0.034 0.000 2.731 196 T HA 0.531 4.879 4.350 -0.004 0.000 0.300 196 T C -2.152 172.602 174.700 0.089 0.000 1.283 196 T CA -0.393 61.686 62.100 -0.035 0.000 1.005 196 T CB 0.884 69.469 68.868 -0.472 0.000 1.420 196 T HN 0.790 nan 8.240 nan 0.000 0.503 197 H N 0.538 119.611 119.070 0.007 0.000 3.112 197 H HA 0.311 4.863 4.556 -0.005 0.000 0.347 197 H C -2.431 172.890 175.328 -0.012 0.000 1.188 197 H CA -1.351 54.678 56.048 -0.031 0.000 1.240 197 H CB 2.602 32.322 29.762 -0.071 0.000 1.920 197 H HN 0.328 nan 8.280 nan 0.000 0.535 198 P HA -0.109 nan 4.420 nan 0.000 0.219 198 P C 0.815 178.229 177.300 0.190 0.000 1.146 198 P CA 1.005 64.113 63.100 0.014 0.000 0.808 198 P CB 0.444 32.086 31.700 -0.097 0.000 0.779 199 N N -1.314 117.701 118.700 0.525 0.000 2.512 199 N HA -0.051 4.687 4.740 -0.004 0.000 0.183 199 N C -0.137 175.515 175.510 0.237 0.000 1.073 199 N CA 0.468 53.673 53.050 0.259 0.000 0.911 199 N CB -0.418 38.088 38.487 0.031 0.000 0.964 199 N HN 0.182 nan 8.380 nan 0.000 0.447 200 F N 1.065 121.049 119.950 0.057 0.000 2.500 200 F HA 0.374 4.896 4.527 -0.009 0.000 0.349 200 F C -0.215 175.596 175.800 0.018 0.000 1.127 200 F CA -0.984 57.023 58.000 0.012 0.000 0.998 200 F CB 0.762 39.760 39.000 -0.002 0.000 1.237 200 F HN -0.202 nan 8.300 nan 0.000 0.439 201 T N 0.629 114.875 114.554 -0.512 0.000 2.930 201 T HA 0.311 4.659 4.350 -0.004 0.000 0.290 201 T C 0.976 175.330 174.700 -0.578 0.000 1.052 201 T CA -0.074 61.730 62.100 -0.494 0.000 1.017 201 T CB 1.399 70.151 68.868 -0.194 0.000 1.137 201 T HN 0.615 nan 8.240 nan 0.000 0.511 202 S N -0.389 115.067 115.700 -0.407 0.000 2.520 202 S HA -0.178 4.290 4.470 -0.004 0.000 0.249 202 S C 1.364 175.857 174.600 -0.179 0.000 0.983 202 S CA 1.536 59.565 58.200 -0.284 0.000 0.958 202 S CB -0.701 62.389 63.200 -0.184 0.000 0.750 202 S HN 0.825 nan 8.310 nan 0.000 0.527 203 E N 0.427 120.535 120.200 -0.153 0.000 2.166 203 E HA 0.045 4.392 4.350 -0.004 0.000 0.192 203 E C 1.935 178.508 176.600 -0.045 0.000 0.967 203 E CA 0.620 56.973 56.400 -0.079 0.000 0.840 203 E CB 0.118 29.786 29.700 -0.054 0.000 0.795 203 E HN 0.604 nan 8.360 nan 0.000 0.470 204 S N 0.496 116.170 115.700 -0.044 0.000 2.472 204 S HA -0.135 4.333 4.470 -0.004 0.000 0.213 204 S C 0.469 175.134 174.600 0.108 0.000 1.064 204 S CA 1.151 59.388 58.200 0.062 0.000 1.144 204 S CB -0.221 63.094 63.200 0.192 0.000 1.085 204 S HN 0.264 nan 8.310 nan 0.000 0.405 205 S N 1.650 117.505 115.700 0.259 0.000 3.823 205 S HA -0.058 4.410 4.470 -0.004 0.000 0.560 205 S C -0.439 174.281 174.600 0.200 0.000 0.724 205 S CA 0.660 59.033 58.200 0.289 0.000 1.394 205 S CB -1.403 61.856 63.200 0.098 0.000 0.856 205 S HN 0.737 nan 8.310 nan 0.000 0.768 206 K N -0.252 120.261 120.400 0.189 0.000 2.359 206 K HA -0.005 4.312 4.320 -0.004 0.000 0.172 206 K C -0.953 175.593 176.600 -0.091 0.000 1.788 206 K CA -0.443 55.858 56.287 0.023 0.000 0.612 206 K CB -1.209 31.311 32.500 0.034 0.000 1.379 206 K HN 0.524 nan 8.250 nan 0.000 0.329 207 Q N 0.584 120.211 119.800 -0.288 0.000 2.805 207 Q HA 0.212 4.550 4.340 -0.004 0.000 0.360 207 Q C -2.283 173.484 176.000 -0.389 0.000 0.832 207 Q CA -1.797 53.810 55.803 -0.326 0.000 1.020 207 Q CB 1.407 29.934 28.738 -0.352 0.000 1.444 207 Q HN 0.033 nan 8.270 nan 0.000 0.391 208 P HA -0.282 nan 4.420 nan 0.000 0.220 208 P C 1.108 178.090 177.300 -0.530 0.000 1.155 208 P CA 1.376 64.211 63.100 -0.443 0.000 0.880 208 P CB 0.237 31.798 31.700 -0.233 0.000 0.790 209 K N -0.495 119.749 120.400 -0.259 0.000 2.074 209 K HA -0.143 4.175 4.320 -0.004 0.000 0.209 209 K C 2.247 178.752 176.600 -0.159 0.000 1.048 209 K CA 1.167 57.369 56.287 -0.142 0.000 0.926 209 K CB -1.223 31.221 32.500 -0.093 0.000 0.713 209 K HN 0.277 nan 8.250 nan 0.000 0.444 210 L N 0.475 121.571 121.223 -0.212 0.000 2.021 210 L HA -0.248 4.089 4.340 -0.004 0.000 0.215 210 L C 2.547 179.382 176.870 -0.057 0.000 1.074 210 L CA 1.046 55.806 54.840 -0.132 0.000 0.760 210 L CB -0.461 41.446 42.059 -0.253 0.000 0.889 210 L HN 0.151 nan 8.230 nan 0.000 0.433 211 L N -1.051 120.039 121.223 -0.223 0.000 2.068 211 L HA -0.131 4.207 4.340 -0.004 0.000 0.204 211 L C 2.376 179.154 176.870 -0.152 0.000 1.076 211 L CA 1.645 56.368 54.840 -0.196 0.000 0.753 211 L CB -0.710 41.197 42.059 -0.253 0.000 0.910 211 L HN 0.215 nan 8.230 nan 0.000 0.439 212 H N -0.766 118.253 119.070 -0.086 0.000 2.353 212 H HA -0.195 4.360 4.556 -0.002 0.000 0.298 212 H C 2.320 177.584 175.328 -0.106 0.000 1.103 212 H CA 1.583 57.570 56.048 -0.102 0.000 1.293 212 H CB -0.160 29.557 29.762 -0.074 0.000 1.372 212 H HN 0.297 nan 8.280 nan 0.000 0.501 213 R N 0.892 121.414 120.500 0.038 0.000 2.096 213 R HA -0.170 4.168 4.340 -0.004 0.000 0.240 213 R C 2.157 178.438 176.300 -0.032 0.000 1.139 213 R CA 1.812 57.922 56.100 0.017 0.000 0.952 213 R CB -0.349 29.980 30.300 0.049 0.000 0.854 213 R HN 0.170 nan 8.270 nan 0.000 0.436 214 V N 0.185 120.050 119.914 -0.081 0.000 2.343 214 V HA -0.230 3.887 4.120 -0.004 0.000 0.247 214 V C 2.401 178.400 176.094 -0.158 0.000 1.051 214 V CA 1.694 63.899 62.300 -0.158 0.000 1.036 214 V CB -0.296 31.371 31.823 -0.260 0.000 0.654 214 V HN 0.208 nan 8.190 nan 0.000 0.451 215 V N 0.083 119.874 119.914 -0.204 0.000 2.287 215 V HA -0.297 3.821 4.120 -0.004 0.000 0.248 215 V C 2.437 178.406 176.094 -0.208 0.000 1.053 215 V CA 2.267 64.365 62.300 -0.338 0.000 1.027 215 V CB -0.754 30.755 31.823 -0.522 0.000 0.646 215 V HN 0.626 nan 8.190 nan 0.000 0.447 216 E N -0.161 119.959 120.200 -0.133 0.000 2.085 216 E HA -0.336 4.011 4.350 -0.004 0.000 0.194 216 E C 2.255 178.823 176.600 -0.053 0.000 0.994 216 E CA 1.603 57.957 56.400 -0.078 0.000 0.801 216 E CB -0.217 29.457 29.700 -0.043 0.000 0.743 216 E HN 0.567 nan 8.360 nan 0.000 0.453 217 Q N 1.249 121.017 119.800 -0.054 0.000 2.096 217 Q HA -0.148 4.190 4.340 -0.004 0.000 0.204 217 Q C 2.048 178.032 176.000 -0.027 0.000 0.982 217 Q CA 1.406 57.187 55.803 -0.037 0.000 0.850 217 Q CB -0.293 28.419 28.738 -0.042 0.000 0.901 217 Q HN 0.297 nan 8.270 nan 0.000 0.422 218 L N 0.107 121.310 121.223 -0.034 0.000 2.131 218 L HA -0.215 4.123 4.340 -0.004 0.000 0.210 218 L C 2.570 179.477 176.870 0.062 0.000 1.092 218 L CA 1.432 56.294 54.840 0.038 0.000 0.759 218 L CB -0.463 41.640 42.059 0.073 0.000 0.903 218 L HN 0.347 nan 8.230 nan 0.000 0.435 219 Q N -0.498 119.304 119.800 0.004 0.000 2.083 219 Q HA -0.201 4.137 4.340 -0.004 0.000 0.198 219 Q C 2.443 178.459 176.000 0.027 0.000 0.969 219 Q CA 1.526 57.340 55.803 0.017 0.000 0.838 219 Q CB -0.237 28.498 28.738 -0.005 0.000 0.900 219 Q HN 0.310 nan 8.270 nan 0.000 0.436 220 K N 1.207 121.615 120.400 0.012 0.000 2.097 220 K HA -0.095 4.223 4.320 -0.004 0.000 0.206 220 K C 2.027 178.642 176.600 0.025 0.000 1.049 220 K CA 1.315 57.610 56.287 0.014 0.000 0.933 220 K CB -0.895 31.607 32.500 0.003 0.000 0.717 220 K HN 0.380 nan 8.250 nan 0.000 0.442 221 V N -2.021 117.914 119.914 0.034 0.000 3.380 221 V HA 0.318 4.436 4.120 -0.004 0.000 0.268 221 V C 1.093 177.229 176.094 0.070 0.000 1.168 221 V CA 1.146 63.471 62.300 0.042 0.000 1.156 221 V CB -1.212 30.626 31.823 0.024 0.000 0.785 221 V HN 0.583 nan 8.190 nan 0.000 0.487 222 R N -3.044 117.505 120.500 0.080 0.000 3.763 222 R HA -0.212 4.125 4.340 -0.004 0.000 0.449 222 R C 0.737 177.099 176.300 0.103 0.000 1.030 222 R CA 1.103 57.251 56.100 0.079 0.000 1.126 222 R CB -2.593 27.741 30.300 0.056 0.000 1.786 222 R HN 0.574 nan 8.270 nan 0.000 0.522 223 F N 1.162 121.094 119.950 -0.029 0.000 2.164 223 F HA 0.317 4.841 4.527 -0.005 0.000 0.287 223 F C 1.205 176.995 175.800 -0.016 0.000 1.086 223 F CA 0.670 58.643 58.000 -0.046 0.000 1.249 223 F CB 0.352 39.317 39.000 -0.059 0.000 1.059 223 F HN -0.055 nan 8.300 nan 0.000 0.490 224 I N 1.420 121.973 120.570 -0.029 0.000 2.529 224 I HA 0.062 4.229 4.170 -0.004 0.000 0.284 224 I C 1.141 177.249 176.117 -0.014 0.000 1.082 224 I CA 0.577 61.819 61.300 -0.097 0.000 1.406 224 I CB 1.351 39.380 38.000 0.048 0.000 1.405 224 I HN 0.308 nan 8.210 nan 0.000 0.548 225 T N -0.330 114.229 114.554 0.009 0.000 2.971 225 T HA 0.298 4.646 4.350 -0.004 0.000 0.252 225 T C -0.036 174.767 174.700 0.171 0.000 1.022 225 T CA -0.153 62.006 62.100 0.099 0.000 0.980 225 T CB 0.235 69.194 68.868 0.150 0.000 1.044 225 T HN 0.563 nan 8.240 nan 0.000 0.501 226 D N -0.175 120.344 120.400 0.198 0.000 2.639 226 D HA 0.550 5.187 4.640 -0.004 0.000 0.271 226 D C -1.423 175.030 176.300 0.256 0.000 1.254 226 D CA -0.475 53.665 54.000 0.233 0.000 0.810 226 D CB 1.641 42.594 40.800 0.255 0.000 1.351 226 D HN -0.033 nan 8.370 nan 0.000 0.427 227 T N 0.672 115.384 114.554 0.263 0.000 2.848 227 T HA 0.389 4.736 4.350 -0.004 0.000 0.285 227 T C 0.780 175.543 174.700 0.106 0.000 0.995 227 T CA -0.533 61.664 62.100 0.162 0.000 0.970 227 T CB 1.208 70.238 68.868 0.269 0.000 0.976 227 T HN 0.234 nan 8.240 nan 0.000 0.441 228 L N 1.660 122.785 121.223 -0.163 0.000 2.200 228 L HA 0.289 4.627 4.340 -0.004 0.000 0.200 228 L C 1.191 177.917 176.870 -0.239 0.000 1.072 228 L CA 0.233 54.937 54.840 -0.227 0.000 0.787 228 L CB 0.080 41.821 42.059 -0.531 0.000 0.957 228 L HN 0.724 nan 8.230 nan 0.000 0.459 229 S N -0.533 114.971 115.700 -0.328 0.000 2.565 229 S HA 0.506 4.973 4.470 -0.004 0.000 0.269 229 S C -1.028 173.478 174.600 -0.158 0.000 1.153 229 S CA -0.831 57.254 58.200 -0.192 0.000 0.835 229 S CB 2.408 65.502 63.200 -0.176 0.000 1.122 229 S HN 0.148 nan 8.310 nan 0.000 0.462 230 K N 1.319 121.715 120.400 -0.008 0.000 2.690 230 K HA 0.535 4.852 4.320 -0.004 0.000 0.264 230 K C 0.012 176.699 176.600 0.146 0.000 1.040 230 K CA -0.438 55.937 56.287 0.146 0.000 0.946 230 K CB 0.910 33.562 32.500 0.253 0.000 1.268 230 K HN 0.974 nan 8.250 nan 0.000 0.473 231 G N 1.878 110.776 108.800 0.165 0.000 2.583 231 G HA2 0.142 4.099 3.960 -0.004 0.000 0.280 231 G HA3 0.142 4.099 3.960 -0.004 0.000 0.280 231 G C 0.426 175.445 174.900 0.199 0.000 1.376 231 G CA -0.379 44.808 45.100 0.145 0.000 1.043 231 G HN 0.776 nan 8.290 nan 0.000 0.538 232 E N -2.027 118.232 120.200 0.099 0.000 2.216 232 E HA -0.090 4.257 4.350 -0.004 0.000 0.192 232 E C 1.704 178.260 176.600 -0.073 0.000 0.988 232 E CA 1.606 58.007 56.400 0.003 0.000 0.834 232 E CB -0.160 29.532 29.700 -0.014 0.000 0.772 232 E HN 0.451 nan 8.360 nan 0.000 0.479 233 T N -1.883 112.673 114.554 0.004 0.000 3.010 233 T HA 0.198 4.546 4.350 -0.004 0.000 0.257 233 T C 0.358 175.087 174.700 0.048 0.000 1.020 233 T CA -0.353 61.754 62.100 0.010 0.000 0.938 233 T CB 0.288 69.189 68.868 0.055 0.000 1.049 233 T HN 0.064 nan 8.240 nan 0.000 0.522 234 K N 0.030 120.478 120.400 0.081 0.000 2.543 234 K HA 0.547 4.865 4.320 -0.004 0.000 0.255 234 K C -2.270 174.431 176.600 0.168 0.000 0.934 234 K CA -1.002 55.346 56.287 0.101 0.000 0.810 234 K CB 1.935 34.471 32.500 0.059 0.000 1.315 234 K HN 0.051 nan 8.250 nan 0.000 0.433 235 F N 5.091 125.050 119.950 0.015 0.000 2.469 235 F HA 0.571 5.095 4.527 -0.006 0.000 0.332 235 F C -1.173 174.623 175.800 -0.008 0.000 1.103 235 F CA -0.676 57.334 58.000 0.018 0.000 0.979 235 F CB 1.451 40.468 39.000 0.030 0.000 1.137 235 F HN 0.430 nan 8.300 nan 0.000 0.463 236 M N 6.235 125.268 119.600 -0.945 0.000 2.151 236 M HA 0.650 5.128 4.480 -0.004 0.000 0.290 236 M C -0.260 175.417 176.300 -1.038 0.000 0.965 236 M CA -0.470 54.397 55.300 -0.721 0.000 0.930 236 M CB 1.682 34.051 32.600 -0.386 0.000 1.560 236 M HN 0.766 nan 8.290 nan 0.000 0.438 237 G N 1.618 109.979 108.800 -0.732 0.000 2.815 237 G HA2 0.790 4.747 3.960 -0.004 0.000 0.305 237 G HA3 0.790 4.747 3.960 -0.004 0.000 0.305 237 G C -1.846 173.014 174.900 -0.067 0.000 1.277 237 G CA -0.570 44.312 45.100 -0.364 0.000 0.795 237 G HN 0.467 nan 8.290 nan 0.000 0.528 238 V N -0.256 119.687 119.914 0.047 0.000 2.735 238 V HA 0.665 4.783 4.120 -0.004 0.000 0.310 238 V C 0.279 176.325 176.094 -0.079 0.000 1.061 238 V CA -0.562 61.759 62.300 0.034 0.000 0.913 238 V CB 0.838 32.719 31.823 0.096 0.000 1.005 238 V HN 1.369 nan 8.190 nan 0.000 0.428 239 C N 2.481 121.628 119.300 -0.255 0.000 3.307 239 C HA 1.000 5.457 4.460 -0.004 0.000 0.350 239 C C -0.810 173.840 174.990 -0.566 0.000 1.549 239 C CA -0.643 58.011 59.018 -0.607 0.000 1.396 239 C CB 1.632 28.586 27.740 -1.310 0.000 1.970 239 C HN 1.090 nan 8.230 nan 0.000 0.441 240 Q N 0.296 119.665 119.800 -0.718 0.000 2.541 240 Q HA 0.460 4.798 4.340 -0.004 0.000 0.259 240 Q C -2.068 173.775 176.000 -0.262 0.000 0.974 240 Q CA -0.545 54.980 55.803 -0.464 0.000 0.955 240 Q CB 1.278 29.642 28.738 -0.624 0.000 1.517 240 Q HN 0.906 nan 8.270 nan 0.000 0.412 241 L N 4.361 125.451 121.223 -0.220 0.000 2.456 241 L HA 0.348 4.686 4.340 -0.004 0.000 0.272 241 L C -1.890 174.879 176.870 -0.169 0.000 1.189 241 L CA -1.701 52.996 54.840 -0.239 0.000 0.846 241 L CB 0.463 42.050 42.059 -0.787 0.000 1.111 241 L HN 0.568 nan 8.230 nan 0.000 0.475 242 P HA 0.092 nan 4.420 nan 0.000 0.266 242 P C -0.367 176.962 177.300 0.048 0.000 1.215 242 P CA 0.090 63.193 63.100 0.005 0.000 0.763 242 P CB 0.549 32.255 31.700 0.010 0.000 0.806 243 S N 2.108 117.869 115.700 0.102 0.000 2.601 243 S HA 0.510 4.978 4.470 -0.004 0.000 0.271 243 S C 1.159 175.818 174.600 0.099 0.000 1.305 243 S CA -0.037 58.258 58.200 0.159 0.000 1.022 243 S CB 0.164 63.453 63.200 0.149 0.000 0.940 243 S HN 0.394 nan 8.310 nan 0.000 0.525 244 E N -0.066 120.193 120.200 0.099 0.000 2.511 244 E HA 0.370 4.717 4.350 -0.004 0.000 0.209 244 E C 0.753 177.384 176.600 0.052 0.000 0.986 244 E CA 0.581 57.020 56.400 0.065 0.000 0.974 244 E CB -1.319 28.417 29.700 0.060 0.000 1.030 244 E HN 1.121 nan 8.360 nan 0.000 0.490 250 Y N 0.908 121.200 120.300 -0.013 0.000 2.299 250 Y HA 0.392 4.940 4.550 -0.004 0.000 0.335 250 Y C -1.797 174.084 175.900 -0.032 0.000 1.287 250 Y CA -1.462 56.625 58.100 -0.023 0.000 1.424 250 Y CB 0.234 38.667 38.460 -0.046 0.000 1.326 250 Y HN 0.427 nan 8.280 nan 0.000 0.567 251 P HA 0.193 nan 4.420 nan 0.000 0.279 251 P C -1.304 176.018 177.300 0.036 0.000 1.276 251 P CA -0.433 62.745 63.100 0.131 0.000 0.801 251 P CB 0.591 32.369 31.700 0.130 0.000 1.127 252 H N -0.078 118.960 119.070 -0.055 0.000 2.502 252 H HA 0.519 5.073 4.556 -0.004 0.000 0.327 252 H C 0.223 175.542 175.328 -0.015 0.000 1.099 252 H CA 0.337 56.267 56.048 -0.197 0.000 1.323 252 H CB 0.601 29.930 29.762 -0.722 0.000 1.450 252 H HN 0.145 nan 8.280 nan 0.000 0.502 253 R N 1.118 121.633 120.500 0.025 0.000 2.892 253 R HA 0.475 4.812 4.340 -0.004 0.000 0.265 253 R C -0.402 175.839 176.300 -0.098 0.000 1.025 253 R CA -0.992 55.104 56.100 -0.007 0.000 0.982 253 R CB 1.139 31.396 30.300 -0.071 0.000 1.185 253 R HN 0.496 nan 8.270 nan 0.000 0.484 254 R N 1.368 121.692 120.500 -0.293 0.000 2.357 254 R HA 0.448 4.786 4.340 -0.004 0.000 0.296 254 R C -0.343 175.849 176.300 -0.180 0.000 1.052 254 R CA -0.353 55.545 56.100 -0.335 0.000 0.988 254 R CB 0.742 30.733 30.300 -0.514 0.000 1.025 254 R HN 0.657 nan 8.270 nan 0.000 0.469 255 I N 1.343 121.841 120.570 -0.120 0.000 2.722 255 I HA 0.344 4.511 4.170 -0.004 0.000 0.295 255 I C -1.599 174.509 176.117 -0.015 0.000 1.161 255 I CA -0.677 60.601 61.300 -0.037 0.000 1.032 255 I CB 2.672 40.691 38.000 0.033 0.000 1.244 255 I HN 0.414 nan 8.210 nan 0.000 0.421 256 D N 7.583 127.991 120.400 0.014 0.000 2.879 256 D HA 0.587 5.224 4.640 -0.004 0.000 0.236 256 D C -0.928 175.414 176.300 0.071 0.000 1.171 256 D CA 0.057 54.072 54.000 0.025 0.000 0.868 256 D CB 2.773 43.554 40.800 -0.031 0.000 1.598 256 D HN 0.391 nan 8.370 nan 0.000 0.497 257 I N 1.540 122.193 120.570 0.138 0.000 2.447 257 I HA 0.409 4.577 4.170 -0.004 0.000 0.287 257 I C -0.224 175.940 176.117 0.078 0.000 1.023 257 I CA -0.766 60.598 61.300 0.106 0.000 1.083 257 I CB 1.697 39.774 38.000 0.128 0.000 1.245 257 I HN -0.040 nan 8.210 nan 0.000 0.434 258 R N 4.849 125.360 120.500 0.018 0.000 2.514 258 R HA 0.619 4.957 4.340 -0.004 0.000 0.301 258 R C -1.115 175.220 176.300 0.059 0.000 0.962 258 R CA -0.908 55.199 56.100 0.011 0.000 0.882 258 R CB 2.381 32.629 30.300 -0.087 0.000 1.143 258 R HN 0.386 nan 8.270 nan 0.000 0.452 259 L N 4.534 125.804 121.223 0.078 0.000 2.272 259 L HA 0.470 4.808 4.340 -0.004 0.000 0.289 259 L C -1.117 175.899 176.870 0.243 0.000 1.032 259 L CA -0.262 54.650 54.840 0.120 0.000 0.810 259 L CB 0.877 42.931 42.059 -0.007 0.000 1.205 259 L HN 0.492 nan 8.230 nan 0.000 0.422 260 I N 6.386 127.152 120.570 0.327 0.000 2.689 260 I HA 0.514 4.681 4.170 -0.004 0.000 0.299 260 I C -2.256 174.051 176.117 0.317 0.000 1.059 260 I CA -2.455 59.047 61.300 0.336 0.000 1.055 260 I CB 1.686 39.887 38.000 0.336 0.000 1.243 260 I HN 0.412 nan 8.210 nan 0.000 0.425 261 P HA 0.108 nan 4.420 nan 0.000 0.269 261 P C 0.582 177.843 177.300 -0.065 0.000 1.215 261 P CA -0.224 62.691 63.100 -0.310 0.000 0.780 261 P CB 1.156 32.535 31.700 -0.535 0.000 0.898 262 K N 2.325 122.660 120.400 -0.109 0.000 2.057 262 K HA -0.182 4.136 4.320 -0.004 0.000 0.207 262 K C 1.168 177.776 176.600 0.014 0.000 1.049 262 K CA 1.900 58.153 56.287 -0.057 0.000 0.931 262 K CB -0.456 32.004 32.500 -0.066 0.000 0.714 262 K HN 0.454 nan 8.250 nan 0.000 0.440 263 D N -0.101 120.291 120.400 -0.014 0.000 2.392 263 D HA -0.152 4.486 4.640 -0.004 0.000 0.228 263 D C 0.767 177.114 176.300 0.078 0.000 1.003 263 D CA 0.797 54.821 54.000 0.040 0.000 0.917 263 D CB 0.147 40.950 40.800 0.005 0.000 0.890 263 D HN 0.475 nan 8.370 nan 0.000 0.532 264 Q N -1.666 118.191 119.800 0.094 0.000 2.140 264 Q HA 0.038 4.376 4.340 -0.004 0.000 0.227 264 Q C 0.791 176.891 176.000 0.167 0.000 0.798 264 Q CA -0.453 55.434 55.803 0.139 0.000 0.987 264 Q CB 0.248 29.072 28.738 0.144 0.000 1.161 264 Q HN 0.128 nan 8.270 nan 0.000 0.480 265 Y N 0.797 121.071 120.300 -0.043 0.000 2.053 265 Y HA -0.372 4.175 4.550 -0.006 0.000 0.277 265 Y C 1.553 177.345 175.900 -0.179 0.000 1.159 265 Y CA 2.034 60.040 58.100 -0.157 0.000 1.125 265 Y CB -0.342 37.898 38.460 -0.366 0.000 0.969 265 Y HN 0.100 nan 8.280 nan 0.000 0.492 266 Y N -1.388 118.993 120.300 0.135 0.000 2.114 266 Y HA -0.340 4.208 4.550 -0.003 0.000 0.282 266 Y C 2.983 178.923 175.900 0.066 0.000 1.165 266 Y CA 1.600 59.742 58.100 0.071 0.000 1.148 266 Y CB -1.490 37.069 38.460 0.165 0.000 0.972 266 Y HN 0.207 nan 8.280 nan 0.000 0.504 267 C N -0.265 119.151 119.300 0.194 0.000 2.413 267 C HA -0.146 4.312 4.460 -0.004 0.000 0.277 267 C C 3.045 178.117 174.990 0.137 0.000 1.265 267 C CA 1.320 60.423 59.018 0.142 0.000 1.752 267 C CB -1.576 26.225 27.740 0.101 0.000 1.998 267 C HN 0.785 nan 8.230 nan 0.000 0.489 268 G N -0.124 108.741 108.800 0.108 0.000 2.404 268 G HA2 -0.144 3.813 3.960 -0.004 0.000 0.215 268 G HA3 -0.144 3.813 3.960 -0.004 0.000 0.215 268 G C 1.683 176.752 174.900 0.281 0.000 1.174 268 G CA 1.198 46.422 45.100 0.206 0.000 0.780 268 G HN 0.387 nan 8.290 nan 0.000 0.537 269 V N 0.645 120.557 119.914 -0.004 0.000 2.407 269 V HA -0.124 3.994 4.120 -0.004 0.000 0.248 269 V C 2.685 178.893 176.094 0.189 0.000 1.055 269 V CA 1.534 63.856 62.300 0.037 0.000 1.049 269 V CB -0.370 31.399 31.823 -0.091 0.000 0.662 269 V HN 0.335 nan 8.190 nan 0.000 0.455 270 L N -0.475 120.873 121.223 0.208 0.000 1.970 270 L HA -0.213 4.125 4.340 -0.004 0.000 0.212 270 L C 2.306 179.275 176.870 0.164 0.000 1.071 270 L CA 2.291 57.264 54.840 0.221 0.000 0.751 270 L CB -0.919 41.273 42.059 0.222 0.000 0.889 270 L HN 0.435 nan 8.230 nan 0.000 0.432 271 Y N -0.407 119.906 120.300 0.022 0.000 2.053 271 Y HA -0.331 4.218 4.550 -0.001 0.000 0.277 271 Y C 2.110 177.866 175.900 -0.240 0.000 1.159 271 Y CA 2.253 60.257 58.100 -0.160 0.000 1.125 271 Y CB -0.564 37.700 38.460 -0.327 0.000 0.969 271 Y HN 0.230 nan 8.280 nan 0.000 0.492 272 F N -0.741 119.312 119.950 0.172 0.000 2.699 272 F HA -0.084 4.440 4.527 -0.006 0.000 0.298 272 F C 2.213 178.018 175.800 0.009 0.000 1.154 272 F CA 1.283 59.331 58.000 0.081 0.000 1.457 272 F CB -0.695 38.388 39.000 0.139 0.000 1.106 272 F HN -0.018 nan 8.300 nan 0.000 0.585 273 T N -0.900 113.724 114.554 0.116 0.000 2.937 273 T HA 0.261 4.608 4.350 -0.004 0.000 0.260 273 T C 1.492 176.188 174.700 -0.007 0.000 1.051 273 T CA 0.896 63.041 62.100 0.076 0.000 1.141 273 T CB -0.676 68.243 68.868 0.084 0.000 0.879 273 T HN 0.483 nan 8.240 nan 0.000 0.459 274 G N 1.612 110.372 108.800 -0.067 0.000 2.697 274 G HA2 -0.239 3.718 3.960 -0.004 0.000 0.240 274 G HA3 -0.239 3.718 3.960 -0.004 0.000 0.240 274 G C 0.311 175.211 174.900 0.001 0.000 1.346 274 G CA -0.187 44.876 45.100 -0.061 0.000 0.887 274 G HN 0.965 nan 8.290 nan 0.000 0.569 275 S N -0.984 114.730 115.700 0.023 0.000 2.634 275 S HA 0.351 4.819 4.470 -0.004 0.000 0.254 275 S C 1.075 175.692 174.600 0.028 0.000 1.299 275 S CA 1.132 59.345 58.200 0.021 0.000 0.974 275 S CB 0.792 64.010 63.200 0.031 0.000 1.001 275 S HN 0.704 nan 8.310 nan 0.000 0.584 276 D N 0.438 120.826 120.400 -0.020 0.000 2.117 276 D HA -0.086 4.552 4.640 -0.004 0.000 0.198 276 D C 1.985 178.277 176.300 -0.012 0.000 0.982 276 D CA 1.646 55.614 54.000 -0.052 0.000 0.828 276 D CB -0.240 40.529 40.800 -0.052 0.000 0.967 276 D HN 0.589 nan 8.370 nan 0.000 0.464 277 I N -0.123 120.464 120.570 0.029 0.000 2.179 277 I HA -0.217 3.951 4.170 -0.004 0.000 0.242 277 I C 2.156 178.306 176.117 0.055 0.000 1.088 277 I CA 1.222 62.545 61.300 0.038 0.000 1.357 277 I CB -1.663 36.369 38.000 0.054 0.000 1.051 277 I HN 0.007 nan 8.210 nan 0.000 0.409 278 F N 3.059 123.002 119.950 -0.013 0.000 2.065 278 F HA -0.294 4.230 4.527 -0.005 0.000 0.298 278 F C 2.213 178.024 175.800 0.018 0.000 1.112 278 F CA 2.428 60.440 58.000 0.019 0.000 1.212 278 F CB -0.854 38.151 39.000 0.008 0.000 0.975 278 F HN 0.152 nan 8.300 nan 0.000 0.476 279 N N 0.097 118.771 118.700 -0.043 0.000 2.061 279 N HA -0.215 4.522 4.740 -0.004 0.000 0.193 279 N C 2.056 177.438 175.510 -0.215 0.000 1.030 279 N CA 2.585 55.526 53.050 -0.181 0.000 0.856 279 N CB -0.533 37.858 38.487 -0.159 0.000 1.023 279 N HN 0.425 nan 8.380 nan 0.000 0.424 280 K N 1.155 121.475 120.400 -0.135 0.000 1.991 280 K HA -0.140 4.178 4.320 -0.004 0.000 0.212 280 K C 1.796 178.324 176.600 -0.120 0.000 1.049 280 K CA 2.044 58.271 56.287 -0.100 0.000 0.932 280 K CB -1.572 30.896 32.500 -0.054 0.000 0.717 280 K HN 0.415 nan 8.250 nan 0.000 0.441 281 N N -0.226 118.403 118.700 -0.117 0.000 2.069 281 N HA -0.142 4.595 4.740 -0.004 0.000 0.191 281 N C 2.051 177.479 175.510 -0.137 0.000 1.031 281 N CA 1.742 54.754 53.050 -0.064 0.000 0.852 281 N CB -0.194 38.313 38.487 0.033 0.000 1.018 281 N HN 0.555 nan 8.380 nan 0.000 0.423 282 M N 1.217 120.608 119.600 -0.349 0.000 2.086 282 M HA -0.102 4.376 4.480 -0.004 0.000 0.261 282 M C 1.661 177.731 176.300 -0.384 0.000 1.067 282 M CA 1.461 56.469 55.300 -0.486 0.000 1.116 282 M CB 0.124 32.323 32.600 -0.669 0.000 1.348 282 M HN 0.022 nan 8.290 nan 0.000 0.407 283 R N 0.752 121.089 120.500 -0.272 0.000 2.120 283 R HA -0.051 4.286 4.340 -0.004 0.000 0.234 283 R C 2.280 178.480 176.300 -0.167 0.000 1.123 283 R CA 1.504 57.486 56.100 -0.197 0.000 0.975 283 R CB -1.493 28.731 30.300 -0.127 0.000 0.866 283 R HN 0.578 nan 8.270 nan 0.000 0.446 284 A N 1.296 124.035 122.820 -0.136 0.000 1.858 284 A HA -0.241 4.077 4.320 -0.004 0.000 0.216 284 A C 2.155 179.685 177.584 -0.089 0.000 1.190 284 A CA 1.876 53.863 52.037 -0.084 0.000 0.617 284 A CB -0.818 18.158 19.000 -0.040 0.000 0.827 284 A HN 0.444 nan 8.150 nan 0.000 0.443 285 H N 0.350 119.257 119.070 -0.270 0.000 2.267 285 H HA -0.060 4.494 4.556 -0.003 0.000 0.297 285 H C 2.175 177.320 175.328 -0.305 0.000 1.080 285 H CA 2.344 58.182 56.048 -0.350 0.000 1.278 285 H CB -0.695 28.625 29.762 -0.736 0.000 1.365 285 H HN 0.368 nan 8.280 nan 0.000 0.489 286 A N 0.736 123.240 122.820 -0.527 0.000 1.985 286 A HA -0.230 4.088 4.320 -0.004 0.000 0.223 286 A C 2.486 179.969 177.584 -0.168 0.000 1.189 286 A CA 2.044 53.851 52.037 -0.384 0.000 0.658 286 A CB -1.139 17.699 19.000 -0.270 0.000 0.820 286 A HN 0.499 nan 8.150 nan 0.000 0.464 287 L N -0.385 120.745 121.223 -0.155 0.000 2.027 287 L HA -0.096 4.242 4.340 -0.004 0.000 0.206 287 L C 2.106 178.913 176.870 -0.104 0.000 1.074 287 L CA 2.550 57.331 54.840 -0.099 0.000 0.745 287 L CB -1.011 40.999 42.059 -0.082 0.000 0.898 287 L HN 0.373 nan 8.230 nan 0.000 0.433 288 E N -0.009 120.123 120.200 -0.115 0.000 2.209 288 E HA -0.189 4.159 4.350 -0.004 0.000 0.196 288 E C 2.036 178.580 176.600 -0.093 0.000 0.993 288 E CA 1.125 57.480 56.400 -0.074 0.000 0.819 288 E CB -0.223 29.475 29.700 -0.003 0.000 0.745 288 E HN 0.458 nan 8.360 nan 0.000 0.477 289 K N -1.065 119.243 120.400 -0.153 0.000 2.426 289 K HA 0.146 4.464 4.320 -0.004 0.000 0.193 289 K C 0.465 177.030 176.600 -0.059 0.000 1.028 289 K CA 0.592 56.840 56.287 -0.066 0.000 1.047 289 K CB 0.551 32.996 32.500 -0.092 0.000 0.821 289 K HN 0.219 nan 8.250 nan 0.000 0.513 290 G N 1.466 110.176 108.800 -0.150 0.000 2.270 290 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.224 290 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.224 290 G C -0.514 173.998 174.900 -0.647 0.000 1.079 290 G CA -0.568 44.315 45.100 -0.361 0.000 0.807 290 G HN 0.138 nan 8.290 nan 0.000 0.492 291 F N -1.123 118.742 119.950 -0.142 0.000 2.654 291 F HA 0.772 5.296 4.527 -0.006 0.000 0.308 291 F C 0.097 175.809 175.800 -0.147 0.000 1.108 291 F CA -0.344 57.569 58.000 -0.145 0.000 0.957 291 F CB 2.372 41.268 39.000 -0.172 0.000 1.309 291 F HN 0.154 nan 8.300 nan 0.000 0.446 292 T N 3.512 118.131 114.554 0.108 0.000 2.841 292 T HA 0.783 5.131 4.350 -0.004 0.000 0.285 292 T C -1.041 173.656 174.700 -0.005 0.000 0.991 292 T CA -0.334 61.773 62.100 0.013 0.000 0.966 292 T CB 0.434 69.295 68.868 -0.013 0.000 0.962 292 T HN 0.450 nan 8.240 nan 0.000 0.438 293 I N 5.698 126.239 120.570 -0.047 0.000 2.603 293 I HA 0.570 4.738 4.170 -0.004 0.000 0.300 293 I C 0.285 176.362 176.117 -0.067 0.000 1.017 293 I CA -1.028 60.231 61.300 -0.068 0.000 1.098 293 I CB 2.014 39.950 38.000 -0.107 0.000 1.279 293 I HN 0.786 nan 8.210 nan 0.000 0.437 294 N N 3.199 121.849 118.700 -0.083 0.000 3.344 294 N HA 0.166 4.904 4.740 -0.004 0.000 0.296 294 N C -0.087 175.268 175.510 -0.258 0.000 1.571 294 N CA -0.633 52.320 53.050 -0.161 0.000 0.844 294 N CB 1.086 39.463 38.487 -0.183 0.000 1.718 294 N HN 0.521 nan 8.380 nan 0.000 0.589 295 E N -0.099 119.736 120.200 -0.609 0.000 2.418 295 E HA -0.122 4.225 4.350 -0.004 0.000 0.197 295 E C 0.362 176.659 176.600 -0.506 0.000 1.026 295 E CA 1.317 57.283 56.400 -0.725 0.000 0.862 295 E CB -0.394 28.464 29.700 -1.403 0.000 0.799 295 E HN 0.653 nan 8.360 nan 0.000 0.518 296 Y N 1.581 121.840 120.300 -0.068 0.000 2.422 296 Y HA 0.179 4.732 4.550 0.006 0.000 0.291 296 Y C 1.603 177.498 175.900 -0.007 0.000 1.144 296 Y CA 0.638 58.726 58.100 -0.020 0.000 1.208 296 Y CB -0.079 38.364 38.460 -0.027 0.000 1.195 296 Y HN 0.090 nan 8.280 nan 0.000 0.535 297 T N -1.863 112.763 114.554 0.121 0.000 2.812 297 T HA 0.603 4.950 4.350 -0.004 0.000 0.294 297 T C -1.243 173.452 174.700 -0.009 0.000 1.159 297 T CA -0.769 61.365 62.100 0.056 0.000 1.008 297 T CB 1.935 70.840 68.868 0.062 0.000 1.289 297 T HN 0.081 nan 8.240 nan 0.000 0.514 298 I N 0.398 120.936 120.570 -0.054 0.000 2.447 298 I HA 0.701 4.869 4.170 -0.004 0.000 0.287 298 I C -0.993 175.067 176.117 -0.095 0.000 1.023 298 I CA -0.853 60.378 61.300 -0.116 0.000 1.083 298 I CB 1.173 39.020 38.000 -0.256 0.000 1.245 298 I HN 0.689 nan 8.210 nan 0.000 0.434 299 R N 7.184 127.691 120.500 0.013 0.000 2.771 299 R HA 0.582 4.920 4.340 -0.004 0.000 0.274 299 R C -2.805 173.603 176.300 0.181 0.000 0.987 299 R CA -1.772 54.363 56.100 0.058 0.000 0.908 299 R CB 2.032 32.340 30.300 0.015 0.000 1.213 299 R HN 0.343 nan 8.270 nan 0.000 0.468 300 P HA 0.146 nan 4.420 nan 0.000 0.278 300 P C -0.547 176.632 177.300 -0.203 0.000 1.238 300 P CA -0.428 62.540 63.100 -0.220 0.000 0.794 300 P CB 0.759 32.342 31.700 -0.195 0.000 0.955 301 L N 1.777 122.818 121.223 -0.304 0.000 2.788 301 L HA 0.723 5.060 4.340 -0.004 0.000 0.151 301 L C 1.649 178.426 176.870 -0.156 0.000 1.548 301 L CA 0.984 55.711 54.840 -0.188 0.000 2.184 301 L CB -0.987 40.974 42.059 -0.164 0.000 2.730 301 L HN 0.765 nan 8.230 nan 0.000 0.588 302 G N -3.165 105.559 108.800 -0.127 0.000 2.333 302 G HA2 0.446 4.404 3.960 -0.004 0.000 0.288 302 G HA3 0.446 4.404 3.960 -0.004 0.000 0.288 302 G C -1.353 173.502 174.900 -0.074 0.000 1.286 302 G CA -0.415 44.626 45.100 -0.098 0.000 0.865 302 G HN 0.628 nan 8.290 nan 0.000 0.506 303 V N -0.524 119.355 119.914 -0.058 0.000 2.655 303 V HA 0.613 4.731 4.120 -0.004 0.000 0.300 303 V C 1.958 178.028 176.094 -0.040 0.000 1.044 303 V CA 2.910 65.183 62.300 -0.046 0.000 1.095 303 V CB -0.283 31.518 31.823 -0.037 0.000 0.952 303 V HN 3.016 nan 8.190 nan 0.000 0.485 304 T N 1.409 115.942 114.554 -0.036 0.000 9.545 304 T HA 0.037 4.385 4.350 -0.004 0.000 0.344 304 T C 2.272 176.952 174.700 -0.034 0.000 1.908 304 T CA 3.135 65.217 62.100 -0.031 0.000 3.011 304 T CB -1.618 67.234 68.868 -0.026 0.000 2.298 304 T HN 3.021 nan 8.240 nan 0.000 0.992 305 G N -0.806 107.968 108.800 -0.042 0.000 2.611 305 G HA2 0.314 4.272 3.960 -0.004 0.000 0.208 305 G HA3 0.314 4.272 3.960 -0.004 0.000 0.208 305 G C 1.656 176.530 174.900 -0.044 0.000 1.201 305 G CA 1.555 46.627 45.100 -0.047 0.000 0.739 305 G HN 2.279 nan 8.290 nan 0.000 0.528 306 V N 1.288 121.182 119.914 -0.034 0.000 2.519 306 V HA 0.556 4.674 4.120 -0.004 0.000 0.258 306 V C 0.844 176.919 176.094 -0.032 0.000 0.989 306 V CA 1.895 64.178 62.300 -0.029 0.000 1.170 306 V CB -0.797 31.013 31.823 -0.022 0.000 1.066 306 V HN 2.216 nan 8.190 nan 0.000 0.469 307 A N 3.408 126.206 122.820 -0.037 0.000 2.593 307 A HA 1.091 5.408 4.320 -0.004 0.000 0.290 307 A C 0.130 177.692 177.584 -0.036 0.000 1.126 307 A CA -0.117 51.896 52.037 -0.041 0.000 0.695 307 A CB 1.776 20.743 19.000 -0.056 0.000 1.290 307 A HN 2.436 nan 8.150 nan 0.000 0.414 308 G N -1.182 107.598 108.800 -0.034 0.000 2.340 308 G HA2 0.592 4.549 3.960 -0.004 0.000 0.299 308 G HA3 0.592 4.549 3.960 -0.004 0.000 0.299 308 G C -0.917 173.972 174.900 -0.018 0.000 1.291 308 G CA 0.514 45.600 45.100 -0.023 0.000 0.841 308 G HN 1.590 nan 8.290 nan 0.000 0.500 309 E N -0.168 120.027 120.200 -0.010 0.000 7.305 309 E HA -0.006 4.342 4.350 -0.004 0.000 0.194 309 E C -2.798 173.798 176.600 -0.006 0.000 0.921 309 E CA -0.559 55.837 56.400 -0.006 0.000 1.651 309 E CB -0.266 29.431 29.700 -0.005 0.000 0.888 309 E HN 0.488 nan 8.360 nan 0.000 0.273 310 P HA -0.104 nan 4.420 nan 0.000 0.259 310 P C -0.347 176.933 177.300 -0.033 0.000 1.155 310 P CA 0.157 63.244 63.100 -0.022 0.000 0.759 310 P CB 0.308 32.005 31.700 -0.005 0.000 0.753 311 L N 6.217 127.379 121.223 -0.101 0.000 2.399 311 L HA 0.456 4.793 4.340 -0.004 0.000 0.266 311 L C -1.795 175.056 176.870 -0.032 0.000 1.114 311 L CA -2.222 52.544 54.840 -0.122 0.000 0.804 311 L CB -0.604 41.155 42.059 -0.501 0.000 1.146 311 L HN 0.302 nan 8.230 nan 0.000 0.451 312 P HA 0.228 nan 4.420 nan 0.000 0.276 312 P C -1.052 176.380 177.300 0.221 0.000 1.230 312 P CA -0.165 63.018 63.100 0.138 0.000 0.776 312 P CB 0.764 32.547 31.700 0.138 0.000 0.888 313 V N 3.572 123.609 119.914 0.206 0.000 2.447 313 V HA 0.176 4.294 4.120 -0.004 0.000 0.292 313 V C 0.277 176.550 176.094 0.298 0.000 1.021 313 V CA -0.219 62.239 62.300 0.263 0.000 0.850 313 V CB 1.674 33.655 31.823 0.263 0.000 1.005 313 V HN 0.495 nan 8.190 nan 0.000 0.426 314 D N 2.504 123.024 120.400 0.200 0.000 2.369 314 D HA 0.176 4.813 4.640 -0.004 0.000 0.211 314 D C 0.710 176.920 176.300 -0.150 0.000 1.077 314 D CA 0.641 54.742 54.000 0.167 0.000 0.842 314 D CB 1.216 42.067 40.800 0.086 0.000 0.947 314 D HN 0.686 nan 8.370 nan 0.000 0.509 315 S N -1.426 114.066 115.700 -0.347 0.000 2.627 315 S HA 0.171 4.639 4.470 -0.004 0.000 0.268 315 S C 0.507 174.892 174.600 -0.359 0.000 1.130 315 S CA -0.773 56.833 58.200 -0.990 0.000 0.819 315 S CB 1.883 64.783 63.200 -0.500 0.000 1.100 315 S HN -0.180 nan 8.310 nan 0.000 0.465 316 E N 0.382 120.461 120.200 -0.203 0.000 2.085 316 E HA -0.226 4.122 4.350 -0.004 0.000 0.194 316 E C 1.658 178.490 176.600 0.386 0.000 0.994 316 E CA 1.961 58.518 56.400 0.262 0.000 0.801 316 E CB -0.279 29.711 29.700 0.483 0.000 0.743 316 E HN 0.614 nan 8.360 nan 0.000 0.453 317 Q N 0.941 120.800 119.800 0.100 0.000 2.133 317 Q HA -0.225 4.113 4.340 -0.004 0.000 0.208 317 Q C 1.713 177.818 176.000 0.175 0.000 0.991 317 Q CA 1.809 57.635 55.803 0.038 0.000 0.867 317 Q CB -0.286 28.264 28.738 -0.314 0.000 0.911 317 Q HN 0.291 nan 8.270 nan 0.000 0.417 318 D N -0.003 120.448 120.400 0.085 0.000 2.123 318 D HA -0.151 4.486 4.640 -0.004 0.000 0.196 318 D C 1.863 178.294 176.300 0.218 0.000 0.992 318 D CA 1.050 55.091 54.000 0.068 0.000 0.833 318 D CB -0.307 40.550 40.800 0.094 0.000 0.954 318 D HN 0.293 nan 8.370 nan 0.000 0.455 319 I N 0.017 120.769 120.570 0.302 0.000 2.163 319 I HA -0.289 3.879 4.170 -0.004 0.000 0.243 319 I C 2.173 178.374 176.117 0.139 0.000 1.085 319 I CA 0.987 62.417 61.300 0.217 0.000 1.347 319 I CB -0.324 37.722 38.000 0.076 0.000 1.044 319 I HN -0.104 nan 8.210 nan 0.000 0.408 320 F N 0.931 121.007 119.950 0.211 0.000 2.102 320 F HA -0.245 4.280 4.527 -0.004 0.000 0.298 320 F C 2.374 178.266 175.800 0.154 0.000 1.105 320 F CA 1.611 59.762 58.000 0.253 0.000 1.239 320 F CB -0.554 38.678 39.000 0.387 0.000 0.991 320 F HN 0.082 nan 8.300 nan 0.000 0.474 321 D N -0.994 119.561 120.400 0.258 0.000 2.182 321 D HA -0.201 4.437 4.640 -0.004 0.000 0.201 321 D C 2.089 178.361 176.300 -0.048 0.000 0.986 321 D CA 1.310 55.348 54.000 0.064 0.000 0.847 321 D CB -0.433 40.306 40.800 -0.103 0.000 0.942 321 D HN 0.289 nan 8.370 nan 0.000 0.467 322 Y N 0.848 121.097 120.300 -0.086 0.000 2.224 322 Y HA -0.086 4.462 4.550 -0.003 0.000 0.289 322 Y C 2.262 177.950 175.900 -0.354 0.000 1.146 322 Y CA 0.812 58.741 58.100 -0.284 0.000 1.182 322 Y CB -0.308 37.824 38.460 -0.546 0.000 0.983 322 Y HN 0.062 nan 8.280 nan 0.000 0.524 323 I N -0.420 120.074 120.570 -0.128 0.000 3.875 323 I HA 0.104 4.272 4.170 -0.004 0.000 0.329 323 I C 0.073 176.201 176.117 0.018 0.000 1.295 323 I CA -0.143 61.048 61.300 -0.182 0.000 1.129 323 I CB -0.800 36.959 38.000 -0.401 0.000 1.008 323 I HN 0.212 nan 8.210 nan 0.000 0.413 324 Q N 0.156 120.036 119.800 0.133 0.000 2.434 324 Q HA -0.225 4.113 4.340 -0.004 0.000 0.366 324 Q C -1.779 174.484 176.000 0.439 0.000 1.398 324 Q CA 0.764 56.710 55.803 0.239 0.000 1.074 324 Q CB -2.131 26.711 28.738 0.174 0.000 1.236 324 Q HN 0.635 nan 8.270 nan 0.000 0.329 325 W N 0.151 121.619 121.300 0.281 0.000 2.936 325 W HA 0.648 5.306 4.660 -0.003 0.000 0.338 325 W C 0.402 177.079 176.519 0.264 0.000 1.121 325 W CA -0.376 57.137 57.345 0.280 0.000 1.209 325 W CB 1.238 30.937 29.460 0.398 0.000 1.420 325 W HN 0.650 nan 8.180 nan 0.000 0.516 326 R N 1.896 122.555 120.500 0.264 0.000 2.756 326 R HA 0.079 4.417 4.340 -0.004 0.000 0.264 326 R C -0.795 175.536 176.300 0.052 0.000 1.026 326 R CA -0.062 56.105 56.100 0.112 0.000 1.121 326 R CB -0.542 29.745 30.300 -0.022 0.000 0.999 326 R HN 0.512 nan 8.270 nan 0.000 0.449 327 Y N 1.444 121.597 120.300 -0.244 0.000 2.442 327 Y HA 0.313 4.860 4.550 -0.004 0.000 0.330 327 Y C 0.362 175.849 175.900 -0.687 0.000 1.129 327 Y CA -0.011 57.641 58.100 -0.747 0.000 1.365 327 Y CB 0.762 38.929 38.460 -0.488 0.000 1.233 327 Y HN 0.687 nan 8.280 nan 0.000 0.529 328 R N 5.370 124.797 120.500 -1.788 0.000 2.255 328 R HA 0.218 4.556 4.340 -0.004 0.000 0.326 328 R C -0.475 175.133 176.300 -1.154 0.000 0.986 328 R CA -0.649 54.848 56.100 -1.006 0.000 0.847 328 R CB 0.946 30.976 30.300 -0.450 0.000 1.111 328 R HN 0.754 nan 8.270 nan 0.000 0.452 329 E N 4.104 123.891 120.200 -0.688 0.000 2.398 329 E HA -0.011 4.337 4.350 -0.004 0.000 0.263 329 E C -1.426 174.966 176.600 -0.347 0.000 1.046 329 E CA -1.626 54.532 56.400 -0.403 0.000 0.908 329 E CB 0.649 30.243 29.700 -0.176 0.000 0.963 329 E HN 0.340 nan 8.360 nan 0.000 0.431 330 P HA -0.314 nan 4.420 nan 0.000 0.218 330 P C 1.070 178.234 177.300 -0.226 0.000 1.152 330 P CA 1.829 64.802 63.100 -0.213 0.000 0.857 330 P CB 0.006 31.638 31.700 -0.113 0.000 0.787 331 K N -0.240 120.045 120.400 -0.191 0.000 2.097 331 K HA -0.119 4.198 4.320 -0.004 0.000 0.205 331 K C 0.766 177.256 176.600 -0.182 0.000 1.050 331 K CA 1.542 57.728 56.287 -0.168 0.000 0.938 331 K CB -0.768 31.649 32.500 -0.137 0.000 0.718 331 K HN 0.063 nan 8.250 nan 0.000 0.442 332 D N 1.539 121.807 120.400 -0.219 0.000 2.344 332 D HA 0.008 4.646 4.640 -0.004 0.000 0.242 332 D C 0.557 176.694 176.300 -0.271 0.000 1.159 332 D CA 0.240 54.112 54.000 -0.213 0.000 0.859 332 D CB 0.154 40.827 40.800 -0.211 0.000 0.925 332 D HN 0.333 nan 8.370 nan 0.000 0.510 333 R N 0.059 120.355 120.500 -0.341 0.000 2.426 333 R HA 0.151 4.489 4.340 -0.004 0.000 0.263 333 R C 1.547 177.706 176.300 -0.234 0.000 0.961 333 R CA -0.100 55.686 56.100 -0.523 0.000 1.086 333 R CB 0.185 29.964 30.300 -0.869 0.000 1.186 333 R HN -0.037 nan 8.270 nan 0.000 0.537 334 S N 1.582 117.213 115.700 -0.115 0.000 2.380 334 S HA -0.223 4.245 4.470 -0.004 0.000 0.229 334 S C 0.931 175.559 174.600 0.046 0.000 1.043 334 S CA 1.760 59.939 58.200 -0.035 0.000 1.038 334 S CB -0.119 63.060 63.200 -0.036 0.000 0.872 334 S HN 0.636 nan 8.310 nan 0.000 0.456 335 E N 0.000 120.260 120.200 0.100 0.000 2.725 335 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 335 E CA 0.000 56.505 56.400 0.175 0.000 0.976 335 E CB 0.000 29.749 29.700 0.082 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440