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 3bba_1_A DATA FIRST_RESID 112 DATA SEQUENCE VIKPDPSKYA AEVSTLLTTT WGQQMPYNKL LPKTKKGRLI TGCVATATAQ DATA SEQUENCE VLNYFKYPVR GIGSHTVHYP ANDPSGTAIS ADFGNTTYDW ANMKDNYSGN DATA SEQUENCE YTEAEANAVA TLMLHCGVAS EMQYGGPNEG SGAYMTDCAA GLRTYFGFTD DATA SEQUENCE AEYITRANYT DEQWMDIVFS ELTKGHPLIY GGVSPGSMGQ DAGHAFVIDG DATA SEQUENCE YNKAGLVSVN WGWNGDVDGY YKIDLLNPGN MYSFTAEQDM VRGVYG 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 112 V HA 0.000 nan 4.120 nan 0.000 0.244 112 V C 0.000 176.145 176.094 0.086 0.000 1.182 112 V CA 0.000 62.346 62.300 0.076 0.000 1.235 112 V CB 0.000 31.872 31.823 0.082 0.000 1.184 113 I N 4.372 124.999 120.570 0.095 0.000 2.581 113 I HA 0.508 4.678 4.170 0.000 0.000 0.288 113 I C -0.034 176.186 176.117 0.172 0.000 1.047 113 I CA 0.037 61.407 61.300 0.117 0.000 1.374 113 I CB 0.896 38.965 38.000 0.115 0.000 1.423 113 I HN 0.657 nan 8.210 nan 0.000 0.549 114 K N 7.478 127.977 120.400 0.165 0.000 2.259 114 K HA 0.518 4.838 4.320 0.000 0.000 0.249 114 K C -2.466 174.169 176.600 0.059 0.000 0.942 114 K CA -1.665 54.706 56.287 0.141 0.000 0.816 114 K CB 1.340 33.882 32.500 0.071 0.000 1.155 114 K HN 0.435 nan 8.250 nan 0.000 0.428 115 P HA -0.031 nan 4.420 nan 0.000 0.270 115 P C -0.962 176.211 177.300 -0.212 0.000 1.242 115 P CA -0.109 62.535 63.100 -0.761 0.000 0.768 115 P CB 0.509 31.405 31.700 -1.340 0.000 0.820 116 D N 5.635 126.035 120.400 -0.000 0.000 2.346 116 D HA 0.063 4.703 4.640 0.000 0.000 0.260 116 D C -1.581 174.680 176.300 -0.064 0.000 1.252 116 D CA -2.060 51.932 54.000 -0.014 0.000 0.895 116 D CB 0.705 41.497 40.800 -0.013 0.000 1.097 116 D HN 0.173 nan 8.370 nan 0.000 0.489 117 P HA -0.017 nan 4.420 nan 0.000 0.241 117 P C 0.771 178.025 177.300 -0.078 0.000 1.191 117 P CA 0.424 63.492 63.100 -0.052 0.000 0.771 117 P CB 0.124 31.805 31.700 -0.032 0.000 0.929 118 S N -1.809 113.829 115.700 -0.103 0.000 2.593 118 S HA 0.166 4.636 4.470 0.000 0.000 0.217 118 S C 1.460 175.949 174.600 -0.186 0.000 0.966 118 S CA 0.312 58.444 58.200 -0.113 0.000 0.914 118 S CB -0.336 62.812 63.200 -0.086 0.000 0.776 118 S HN 0.144 nan 8.310 nan 0.000 0.523 119 K N -0.630 119.580 120.400 -0.318 0.000 2.380 119 K HA 0.316 4.636 4.320 0.000 0.000 0.200 119 K C -0.445 175.766 176.600 -0.648 0.000 1.201 119 K CA 0.320 56.254 56.287 -0.589 0.000 0.916 119 K CB 0.432 32.351 32.500 -0.969 0.000 1.187 119 K HN 0.382 nan 8.250 nan 0.000 0.498 120 Y N 0.140 120.402 120.300 -0.064 0.000 2.686 120 Y HA 0.588 5.138 4.550 0.000 0.000 0.330 120 Y C -0.010 175.873 175.900 -0.028 0.000 1.082 120 Y CA -1.814 56.257 58.100 -0.047 0.000 1.158 120 Y CB 0.677 39.065 38.460 -0.120 0.000 1.333 120 Y HN -0.145 nan 8.280 nan 0.000 0.519 121 A N 0.291 123.248 122.820 0.228 0.000 2.425 121 A HA 0.479 4.799 4.320 0.000 0.000 0.242 121 A C 1.214 178.894 177.584 0.159 0.000 1.077 121 A CA 0.209 52.329 52.037 0.138 0.000 0.781 121 A CB -0.155 18.903 19.000 0.097 0.000 1.020 121 A HN 1.016 nan 8.150 nan 0.000 0.494 122 A N 0.874 123.732 122.820 0.063 0.000 2.015 122 A HA 0.186 4.506 4.320 0.000 0.000 0.219 122 A C 0.792 178.432 177.584 0.093 0.000 1.163 122 A CA 1.707 53.774 52.037 0.049 0.000 0.646 122 A CB -0.414 18.588 19.000 0.003 0.000 0.806 122 A HN 1.039 nan 8.150 nan 0.000 0.448 123 E N -2.954 117.237 120.200 -0.015 0.000 2.409 123 E HA 0.540 4.890 4.350 0.000 0.000 0.280 123 E C -1.945 174.303 176.600 -0.587 0.000 1.079 123 E CA -0.905 55.330 56.400 -0.276 0.000 0.840 123 E CB 1.168 30.793 29.700 -0.125 0.000 1.309 123 E HN -0.036 nan 8.360 nan 0.000 0.447 124 V N 1.301 120.678 119.914 -0.895 0.000 2.482 124 V HA 0.351 4.471 4.120 0.000 0.000 0.295 124 V C -0.395 175.535 176.094 -0.274 0.000 1.026 124 V CA -0.618 61.349 62.300 -0.556 0.000 0.856 124 V CB 1.620 33.062 31.823 -0.634 0.000 1.001 124 V HN 0.726 nan 8.190 nan 0.000 0.424 125 S N 2.733 118.352 115.700 -0.134 0.000 2.601 125 S HA 0.326 4.796 4.470 0.000 0.000 0.271 125 S C 0.515 175.091 174.600 -0.040 0.000 1.305 125 S CA -0.201 57.992 58.200 -0.012 0.000 1.022 125 S CB 0.944 64.144 63.200 0.000 0.000 0.940 125 S HN 0.836 nan 8.310 nan 0.000 0.525 126 T N 4.308 118.856 114.554 -0.010 0.000 2.718 126 T HA -0.053 4.297 4.350 0.000 0.000 0.265 126 T C 1.409 176.050 174.700 -0.099 0.000 1.014 126 T CA 0.557 62.592 62.100 -0.109 0.000 1.172 126 T CB -0.239 68.572 68.868 -0.096 0.000 1.007 126 T HN 0.467 nan 8.240 nan 0.000 0.500 127 L N 3.278 124.405 121.223 -0.160 0.000 2.145 127 L HA 0.116 4.456 4.340 0.000 0.000 0.201 127 L C 0.768 177.607 176.870 -0.051 0.000 1.075 127 L CA 0.262 55.021 54.840 -0.135 0.000 0.773 127 L CB -0.174 41.646 42.059 -0.399 0.000 0.936 127 L HN 0.435 nan 8.230 nan 0.000 0.451 128 L N 0.282 121.406 121.223 -0.165 0.000 2.461 128 L HA 0.003 4.343 4.340 0.000 0.000 0.272 128 L C 1.352 178.167 176.870 -0.091 0.000 1.197 128 L CA 0.902 55.672 54.840 -0.118 0.000 0.836 128 L CB 0.720 42.647 42.059 -0.220 0.000 1.105 128 L HN 0.181 nan 8.230 nan 0.000 0.477 129 T N -3.732 110.762 114.554 -0.100 0.000 3.010 129 T HA 0.118 4.468 4.350 0.000 0.000 0.257 129 T C 0.635 175.243 174.700 -0.154 0.000 1.020 129 T CA 0.103 62.144 62.100 -0.099 0.000 0.938 129 T CB -0.288 68.537 68.868 -0.072 0.000 1.049 129 T HN 0.629 nan 8.240 nan 0.000 0.522 130 T N 0.706 115.079 114.554 -0.302 0.000 2.882 130 T HA 0.499 4.849 4.350 0.000 0.000 0.287 130 T C 0.229 174.742 174.700 -0.312 0.000 1.014 130 T CA -0.353 61.439 62.100 -0.514 0.000 1.049 130 T CB 1.533 69.608 68.868 -1.322 0.000 1.001 130 T HN 0.158 nan 8.240 nan 0.000 0.525 131 T N 1.529 116.003 114.554 -0.133 0.000 3.734 131 T HA 0.324 4.674 4.350 0.000 0.000 0.238 131 T C -1.017 173.886 174.700 0.338 0.000 1.205 131 T CA -0.785 61.370 62.100 0.092 0.000 1.606 131 T CB -0.502 68.443 68.868 0.128 0.000 0.832 131 T HN 0.587 nan 8.240 nan 0.000 0.655 132 W N 0.979 122.321 121.300 0.069 0.000 2.225 132 W HA 0.828 5.488 4.660 0.000 0.000 0.377 132 W C 0.984 177.288 176.519 -0.357 0.000 1.418 132 W CA -0.180 57.096 57.345 -0.114 0.000 1.562 132 W CB 0.751 30.145 29.460 -0.110 0.000 1.297 132 W HN 0.610 nan 8.180 nan 0.000 0.686 133 G N -0.919 107.393 108.800 -0.812 0.000 2.753 133 G HA2 0.285 4.245 3.960 0.000 0.000 0.303 133 G HA3 0.285 4.245 3.960 0.000 0.000 0.303 133 G C -0.525 174.099 174.900 -0.461 0.000 1.242 133 G CA -0.425 44.438 45.100 -0.395 0.000 0.810 133 G HN 0.344 nan 8.290 nan 0.000 0.515 134 Q N -0.736 119.047 119.800 -0.029 0.000 2.317 134 Q HA 0.237 4.577 4.340 0.000 0.000 0.220 134 Q C 1.130 177.237 176.000 0.178 0.000 0.873 134 Q CA 0.215 56.070 55.803 0.086 0.000 0.936 134 Q CB 1.191 30.020 28.738 0.151 0.000 1.105 134 Q HN 0.482 nan 8.270 nan 0.000 0.520 135 Q N -0.458 119.496 119.800 0.257 0.000 2.926 135 Q HA 0.318 4.659 4.340 0.000 0.000 0.186 135 Q C -0.127 176.013 176.000 0.234 0.000 1.066 135 Q CA -0.838 55.096 55.803 0.217 0.000 0.821 135 Q CB 0.796 29.637 28.738 0.171 0.000 2.959 135 Q HN 0.091 nan 8.270 nan 0.000 0.406 136 M N 2.677 122.348 119.600 0.118 0.000 2.245 136 M HA 0.055 4.535 4.480 0.000 0.000 0.344 136 M C -1.773 174.455 176.300 -0.120 0.000 1.170 136 M CA -1.209 54.092 55.300 0.002 0.000 1.135 136 M CB 0.006 32.619 32.600 0.022 0.000 1.574 136 M HN 0.390 nan 8.290 nan 0.000 0.452 137 P HA 0.050 nan 4.420 nan 0.000 0.256 137 P C 0.333 177.283 177.300 -0.584 0.000 1.384 137 P CA 0.538 63.355 63.100 -0.472 0.000 0.879 137 P CB -0.181 31.136 31.700 -0.638 0.000 1.403 138 Y N 1.791 121.901 120.300 -0.317 0.000 2.314 138 Y HA -0.119 4.431 4.550 0.000 0.000 0.293 138 Y C 2.121 177.911 175.900 -0.184 0.000 1.129 138 Y CA 1.336 59.244 58.100 -0.321 0.000 1.201 138 Y CB -1.051 37.271 38.460 -0.230 0.000 0.999 138 Y HN 0.138 nan 8.280 nan 0.000 0.541 139 N N 0.758 119.470 118.700 0.021 0.000 2.280 139 N HA -0.050 4.690 4.740 0.000 0.000 0.192 139 N C 1.244 176.718 175.510 -0.059 0.000 1.109 139 N CA 0.231 53.283 53.050 0.004 0.000 0.855 139 N CB -0.308 38.202 38.487 0.038 0.000 0.974 139 N HN 0.272 nan 8.380 nan 0.000 0.482 140 K N 1.005 121.342 120.400 -0.104 0.000 2.107 140 K HA -0.097 4.223 4.320 0.000 0.000 0.211 140 K C 1.164 177.710 176.600 -0.089 0.000 1.049 140 K CA 1.284 57.510 56.287 -0.102 0.000 0.927 140 K CB -0.151 32.267 32.500 -0.137 0.000 0.714 140 K HN 0.270 nan 8.250 nan 0.000 0.452 141 L N 1.337 122.503 121.223 -0.094 0.000 2.599 141 L HA 0.122 4.462 4.340 0.000 0.000 0.230 141 L C 0.357 177.159 176.870 -0.113 0.000 1.141 141 L CA -0.273 54.513 54.840 -0.090 0.000 0.877 141 L CB 0.012 42.026 42.059 -0.076 0.000 1.009 141 L HN 0.140 nan 8.230 nan 0.000 0.447 142 L N -0.079 121.066 121.223 -0.129 0.000 2.379 142 L HA 0.342 4.682 4.340 0.000 0.000 0.269 142 L C -2.013 174.758 176.870 -0.165 0.000 1.084 142 L CA -2.061 52.659 54.840 -0.200 0.000 0.802 142 L CB 0.266 42.187 42.059 -0.230 0.000 1.175 142 L HN -0.213 nan 8.230 nan 0.000 0.448 143 P HA 0.041 nan 4.420 nan 0.000 0.267 143 P C -1.011 176.212 177.300 -0.128 0.000 1.200 143 P CA -0.222 62.797 63.100 -0.136 0.000 0.772 143 P CB 0.514 32.137 31.700 -0.129 0.000 0.855 144 K N 1.198 121.551 120.400 -0.079 0.000 2.098 144 K HA 0.523 4.843 4.320 0.000 0.000 0.257 144 K C 0.064 176.636 176.600 -0.046 0.000 0.999 144 K CA -0.354 55.897 56.287 -0.060 0.000 0.924 144 K CB 0.525 33.004 32.500 -0.034 0.000 1.028 144 K HN 0.620 nan 8.250 nan 0.000 0.466 145 T N -1.116 113.419 114.554 -0.033 0.000 2.838 145 T HA 0.276 4.626 4.350 0.000 0.000 0.292 145 T C 0.609 175.322 174.700 0.021 0.000 1.113 145 T CA -0.860 61.248 62.100 0.012 0.000 1.008 145 T CB 1.327 70.210 68.868 0.026 0.000 1.259 145 T HN 0.643 nan 8.240 nan 0.000 0.520 146 K N -0.115 120.309 120.400 0.040 0.000 2.439 146 K HA 0.116 4.436 4.320 0.000 0.000 0.197 146 K C 1.074 177.693 176.600 0.031 0.000 1.041 146 K CA 0.685 56.991 56.287 0.031 0.000 0.970 146 K CB -0.040 32.480 32.500 0.032 0.000 0.773 146 K HN 0.464 nan 8.250 nan 0.000 0.479 147 K N 0.546 120.970 120.400 0.039 0.000 2.684 147 K HA 0.135 4.455 4.320 0.000 0.000 0.215 147 K C -0.193 176.420 176.600 0.022 0.000 1.073 147 K CA 0.065 56.373 56.287 0.035 0.000 1.197 147 K CB 0.886 33.417 32.500 0.053 0.000 0.955 147 K HN 0.310 nan 8.250 nan 0.000 0.473 148 G N 1.633 110.440 108.800 0.012 0.000 2.746 148 G HA2 -0.262 3.698 3.960 0.000 0.000 0.685 148 G HA3 -0.262 3.698 3.960 0.000 0.000 0.685 148 G C -0.994 173.896 174.900 -0.017 0.000 1.350 148 G CA -0.920 44.181 45.100 0.003 0.000 0.837 148 G HN 0.384 nan 8.290 nan 0.000 0.564 149 R N -0.357 120.131 120.500 -0.020 0.000 2.543 149 R HA 0.396 4.736 4.340 0.000 0.000 0.277 149 R C 1.041 177.309 176.300 -0.053 0.000 1.074 149 R CA -0.578 55.494 56.100 -0.046 0.000 1.076 149 R CB 0.056 30.335 30.300 -0.035 0.000 0.993 149 R HN 0.507 nan 8.270 nan 0.000 0.459 150 L N 5.831 126.986 121.223 -0.113 0.000 2.514 150 L HA 0.070 4.411 4.340 0.000 0.000 0.280 150 L C 0.834 177.710 176.870 0.010 0.000 1.223 150 L CA 0.169 54.949 54.840 -0.100 0.000 0.864 150 L CB 0.138 42.059 42.059 -0.230 0.000 1.118 150 L HN 0.588 nan 8.230 nan 0.000 0.494 151 I N -0.801 119.821 120.570 0.086 0.000 2.566 151 I HA 0.275 4.445 4.170 0.000 0.000 0.303 151 I C 1.292 177.535 176.117 0.210 0.000 0.983 151 I CA -0.616 60.760 61.300 0.128 0.000 1.235 151 I CB 1.826 39.895 38.000 0.115 0.000 1.386 151 I HN 0.753 nan 8.210 nan 0.000 0.494 152 T N 1.403 116.069 114.554 0.187 0.000 2.867 152 T HA 0.267 4.617 4.350 0.000 0.000 0.268 152 T C 0.994 175.763 174.700 0.115 0.000 1.057 152 T CA 0.603 62.838 62.100 0.225 0.000 1.136 152 T CB -0.739 68.222 68.868 0.154 0.000 0.874 152 T HN 1.863 nan 8.240 nan 0.000 0.466 153 G N -0.443 108.393 108.800 0.061 0.000 2.784 153 G HA2 -0.089 3.871 3.960 0.000 0.000 0.686 153 G HA3 -0.089 3.871 3.960 0.000 0.000 0.686 153 G C 0.604 175.500 174.900 -0.007 0.000 1.156 153 G CA -0.544 44.546 45.100 -0.017 0.000 0.757 153 G HN 0.834 nan 8.290 nan 0.000 0.642 154 C N 0.337 119.625 119.300 -0.021 0.000 2.440 154 C HA 0.088 4.548 4.460 0.000 0.000 0.278 154 C C 2.824 177.723 174.990 -0.152 0.000 1.295 154 C CA 1.361 60.321 59.018 -0.096 0.000 1.738 154 C CB -1.746 25.860 27.740 -0.224 0.000 1.987 154 C HN 1.071 nan 8.230 nan 0.000 0.492 155 V N 2.763 122.593 119.914 -0.141 0.000 2.287 155 V HA -0.195 3.926 4.120 0.000 0.000 0.248 155 V C 3.044 179.094 176.094 -0.074 0.000 1.053 155 V CA 2.399 64.623 62.300 -0.127 0.000 1.027 155 V CB -1.799 29.953 31.823 -0.119 0.000 0.646 155 V HN 0.630 nan 8.190 nan 0.000 0.447 156 A N 0.201 122.997 122.820 -0.039 0.000 1.858 156 A HA -0.220 4.100 4.320 0.000 0.000 0.216 156 A C 2.418 180.028 177.584 0.043 0.000 1.190 156 A CA 2.637 54.690 52.037 0.026 0.000 0.617 156 A CB -1.261 17.776 19.000 0.062 0.000 0.827 156 A HN 0.485 nan 8.150 nan 0.000 0.443 157 T N 0.218 114.791 114.554 0.031 0.000 2.720 157 T HA -0.049 4.301 4.350 0.000 0.000 0.268 157 T C 2.172 176.906 174.700 0.057 0.000 1.037 157 T CA 1.687 63.825 62.100 0.062 0.000 1.144 157 T CB -0.434 68.442 68.868 0.013 0.000 0.864 157 T HN 0.600 nan 8.240 nan 0.000 0.444 158 A N 1.097 123.897 122.820 -0.033 0.000 1.873 158 A HA -0.099 4.221 4.320 0.000 0.000 0.215 158 A C 2.576 180.120 177.584 -0.066 0.000 1.186 158 A CA 2.038 54.028 52.037 -0.079 0.000 0.616 158 A CB -1.237 17.670 19.000 -0.156 0.000 0.823 158 A HN 0.457 nan 8.150 nan 0.000 0.442 159 T N 0.497 115.015 114.554 -0.061 0.000 2.684 159 T HA -0.080 4.270 4.350 0.000 0.000 0.267 159 T C 2.232 176.919 174.700 -0.022 0.000 1.036 159 T CA 1.748 63.801 62.100 -0.078 0.000 1.148 159 T CB -0.565 68.253 68.868 -0.083 0.000 0.863 159 T HN 0.618 nan 8.240 nan 0.000 0.436 160 A N 1.567 124.436 122.820 0.083 0.000 1.892 160 A HA -0.256 4.064 4.320 0.000 0.000 0.218 160 A C 2.317 180.085 177.584 0.307 0.000 1.188 160 A CA 1.881 54.068 52.037 0.250 0.000 0.631 160 A CB -0.754 18.471 19.000 0.375 0.000 0.822 160 A HN 0.561 nan 8.150 nan 0.000 0.447 161 Q N -0.698 119.199 119.800 0.163 0.000 2.050 161 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 161 Q C 2.280 178.215 176.000 -0.109 0.000 0.980 161 Q CA 1.708 57.447 55.803 -0.106 0.000 0.840 161 Q CB -0.411 28.215 28.738 -0.187 0.000 0.898 161 Q HN 0.532 nan 8.270 nan 0.000 0.424 162 V N 1.072 120.935 119.914 -0.085 0.000 2.295 162 V HA -0.264 3.856 4.120 0.000 0.000 0.246 162 V C 2.265 178.379 176.094 0.033 0.000 1.049 162 V CA 1.400 63.642 62.300 -0.097 0.000 1.024 162 V CB -0.551 31.215 31.823 -0.095 0.000 0.648 162 V HN 0.239 nan 8.190 nan 0.000 0.447 163 L N 0.777 122.051 121.223 0.086 0.000 2.043 163 L HA -0.205 4.135 4.340 0.000 0.000 0.212 163 L C 2.329 179.292 176.870 0.155 0.000 1.075 163 L CA 2.194 57.159 54.840 0.208 0.000 0.752 163 L CB -1.328 40.836 42.059 0.174 0.000 0.891 163 L HN 0.447 nan 8.230 nan 0.000 0.432 164 N N -1.084 117.749 118.700 0.222 0.000 2.166 164 N HA -0.297 4.444 4.740 0.000 0.000 0.186 164 N C 2.008 177.466 175.510 -0.086 0.000 1.019 164 N CA 1.220 54.380 53.050 0.183 0.000 0.856 164 N CB -0.336 38.283 38.487 0.219 0.000 0.993 164 N HN 0.449 nan 8.380 nan 0.000 0.426 165 Y N -0.071 120.061 120.300 -0.279 0.000 2.151 165 Y HA -0.191 4.359 4.550 0.000 0.000 0.284 165 Y C 1.224 176.862 175.900 -0.438 0.000 1.166 165 Y CA 1.894 59.732 58.100 -0.435 0.000 1.163 165 Y CB -0.501 37.565 38.460 -0.657 0.000 0.974 165 Y HN 0.048 nan 8.280 nan 0.000 0.511 166 F N -0.116 119.775 119.950 -0.099 0.000 2.789 166 F HA 0.180 4.707 4.527 0.000 0.000 0.300 166 F C 0.864 176.451 175.800 -0.354 0.000 1.132 166 F CA 0.188 58.084 58.000 -0.172 0.000 1.404 166 F CB -0.450 38.565 39.000 0.025 0.000 1.114 166 F HN -0.276 nan 8.300 nan 0.000 0.584 167 K N 0.401 120.488 120.400 -0.522 0.000 3.490 167 K HA -0.262 4.058 4.320 0.000 0.000 0.273 167 K C -1.141 174.670 176.600 -1.315 0.000 0.916 167 K CA 0.568 56.044 56.287 -1.352 0.000 0.718 167 K CB -1.557 30.520 32.500 -0.706 0.000 1.477 167 K HN 0.523 nan 8.250 nan 0.000 0.452 168 Y N -1.097 118.560 120.300 -1.072 0.000 2.521 168 Y HA 0.445 4.995 4.550 0.000 0.000 0.332 168 Y C -2.774 173.285 175.900 0.265 0.000 1.121 168 Y CA -2.236 55.756 58.100 -0.180 0.000 1.037 168 Y CB 1.792 40.218 38.460 -0.057 0.000 1.330 168 Y HN -0.084 nan 8.280 nan 0.000 0.452 169 P HA 0.175 nan 4.420 nan 0.000 0.278 169 P C 0.387 177.812 177.300 0.208 0.000 1.266 169 P CA -0.271 62.416 63.100 -0.689 0.000 0.807 169 P CB 1.792 33.184 31.700 -0.514 0.000 1.094 170 V N -0.578 119.412 119.914 0.127 0.000 2.427 170 V HA -0.079 4.041 4.120 0.000 0.000 0.248 170 V C 1.461 177.782 176.094 0.378 0.000 1.051 170 V CA 1.700 64.223 62.300 0.373 0.000 1.048 170 V CB -1.193 30.752 31.823 0.203 0.000 0.666 170 V HN 0.627 nan 8.190 nan 0.000 0.456 171 R N -1.022 119.650 120.500 0.287 0.000 2.680 171 R HA 0.554 4.894 4.340 0.000 0.000 0.269 171 R C -0.117 176.357 176.300 0.290 0.000 1.026 171 R CA 0.081 56.302 56.100 0.202 0.000 0.889 171 R CB 1.741 32.084 30.300 0.072 0.000 1.241 171 R HN 0.212 nan 8.270 nan 0.000 0.463 172 G N 2.120 111.116 108.800 0.328 0.000 2.532 172 G HA2 0.521 4.481 3.960 0.000 0.000 0.291 172 G HA3 0.521 4.481 3.960 0.000 0.000 0.291 172 G C -0.692 174.318 174.900 0.183 0.000 1.349 172 G CA -0.665 44.645 45.100 0.351 0.000 1.038 172 G HN 0.444 nan 8.290 nan 0.000 0.518 173 I N 1.021 121.664 120.570 0.122 0.000 2.439 173 I HA 0.480 4.650 4.170 0.000 0.000 0.283 173 I C 0.772 176.976 176.117 0.145 0.000 1.023 173 I CA 0.128 61.465 61.300 0.061 0.000 1.100 173 I CB 0.967 38.932 38.000 -0.058 0.000 1.238 173 I HN 1.043 nan 8.210 nan 0.000 0.445 174 G N 5.430 114.340 108.800 0.182 0.000 2.593 174 G HA2 -0.156 3.804 3.960 0.000 0.000 0.237 174 G HA3 -0.156 3.804 3.960 0.000 0.000 0.237 174 G C -0.404 174.744 174.900 0.413 0.000 1.312 174 G CA -0.086 45.159 45.100 0.242 0.000 0.896 174 G HN 0.979 nan 8.290 nan 0.000 0.574 175 S N -1.520 114.436 115.700 0.425 0.000 2.625 175 S HA 0.804 5.274 4.470 0.000 0.000 0.271 175 S C -1.032 173.786 174.600 0.363 0.000 1.161 175 S CA 0.340 58.723 58.200 0.305 0.000 0.820 175 S CB 2.643 65.895 63.200 0.088 0.000 1.137 175 S HN 2.468 nan 8.310 nan 0.000 0.470 176 H N -1.039 118.019 119.070 -0.020 0.000 3.043 176 H HA 0.610 5.166 4.556 0.000 0.000 0.317 176 H C -1.726 173.510 175.328 -0.154 0.000 1.321 176 H CA 0.023 56.038 56.048 -0.055 0.000 1.243 176 H CB 1.706 31.371 29.762 -0.161 0.000 1.924 176 H HN 0.871 nan 8.280 nan 0.000 0.527 177 T N 3.048 117.129 114.554 -0.788 0.000 2.916 177 T HA 0.569 4.919 4.350 0.000 0.000 0.298 177 T C -0.603 173.599 174.700 -0.830 0.000 1.031 177 T CA -0.221 61.509 62.100 -0.617 0.000 0.993 177 T CB 1.145 69.800 68.868 -0.355 0.000 1.045 177 T HN 0.622 nan 8.240 nan 0.000 0.454 178 V N 0.102 119.691 119.914 -0.541 0.000 3.166 178 V HA 0.774 4.894 4.120 0.000 0.000 0.317 178 V C -1.065 174.748 176.094 -0.470 0.000 1.136 178 V CA -0.888 61.148 62.300 -0.439 0.000 1.035 178 V CB 1.890 33.671 31.823 -0.071 0.000 1.110 178 V HN 0.872 nan 8.190 nan 0.000 0.450 179 H N 0.517 119.618 119.070 0.051 0.000 2.637 179 H HA 0.495 5.051 4.556 0.000 0.000 0.363 179 H C -1.768 173.649 175.328 0.148 0.000 1.131 179 H CA -0.448 55.639 56.048 0.065 0.000 1.183 179 H CB 1.974 31.747 29.762 0.018 0.000 1.637 179 H HN 0.929 nan 8.280 nan 0.000 0.531 180 Y N 3.235 123.631 120.300 0.161 0.000 2.335 180 Y HA 0.366 4.916 4.550 0.000 0.000 0.338 180 Y C -2.707 173.233 175.900 0.067 0.000 0.977 180 Y CA -2.115 56.051 58.100 0.108 0.000 1.114 180 Y CB 1.479 39.982 38.460 0.071 0.000 1.182 180 Y HN 0.384 nan 8.280 nan 0.000 0.463 181 P HA 0.119 nan 4.420 nan 0.000 0.271 181 P C 0.020 177.297 177.300 -0.039 0.000 1.233 181 P CA 0.583 63.427 63.100 -0.427 0.000 0.789 181 P CB 0.884 32.342 31.700 -0.404 0.000 0.951 182 A N 2.635 125.491 122.820 0.059 0.000 1.912 182 A HA -0.253 4.067 4.320 0.000 0.000 0.217 182 A C 1.268 178.898 177.584 0.078 0.000 1.309 182 A CA 2.100 54.193 52.037 0.093 0.000 0.726 182 A CB -1.488 17.556 19.000 0.074 0.000 0.840 182 A HN 0.683 nan 8.150 nan 0.000 0.473 183 N N 0.388 119.116 118.700 0.047 0.000 2.320 183 N HA 0.062 4.802 4.740 0.000 0.000 0.237 183 N C -0.608 174.916 175.510 0.023 0.000 1.129 183 N CA -0.048 53.030 53.050 0.047 0.000 0.854 183 N CB 0.179 38.690 38.487 0.041 0.000 1.083 183 N HN 0.562 nan 8.380 nan 0.000 0.504 184 D N 2.280 122.681 120.400 0.001 0.000 2.351 184 D HA 0.076 4.716 4.640 0.000 0.000 0.251 184 D C -1.325 174.953 176.300 -0.037 0.000 1.137 184 D CA -1.369 52.609 54.000 -0.036 0.000 0.879 184 D CB 2.050 42.798 40.800 -0.087 0.000 1.181 184 D HN 0.070 nan 8.370 nan 0.000 0.448 185 P HA -0.020 nan 4.420 nan 0.000 0.242 185 P C 0.142 177.390 177.300 -0.086 0.000 1.197 185 P CA 0.358 63.431 63.100 -0.046 0.000 0.765 185 P CB 0.235 31.916 31.700 -0.032 0.000 0.936 186 S N -2.666 112.970 115.700 -0.106 0.000 3.078 186 S HA 0.392 4.862 4.470 0.000 0.000 0.248 186 S C 0.758 175.273 174.600 -0.141 0.000 0.857 186 S CA -0.460 57.664 58.200 -0.126 0.000 1.139 186 S CB -0.330 62.819 63.200 -0.085 0.000 1.186 186 S HN 0.170 nan 8.310 nan 0.000 0.567 187 G N 1.145 109.849 108.800 -0.161 0.000 2.653 187 G HA2 0.479 4.439 3.960 0.000 0.000 0.265 187 G HA3 0.479 4.439 3.960 0.000 0.000 0.265 187 G C -0.306 174.524 174.900 -0.116 0.000 1.237 187 G CA -0.296 44.728 45.100 -0.127 0.000 0.946 187 G HN 0.287 nan 8.290 nan 0.000 0.522 188 T N 0.408 114.969 114.554 0.012 0.000 2.889 188 T HA 0.502 4.852 4.350 0.000 0.000 0.291 188 T C 0.672 175.477 174.700 0.176 0.000 0.995 188 T CA 0.164 62.297 62.100 0.055 0.000 1.092 188 T CB 1.281 70.205 68.868 0.093 0.000 0.954 188 T HN 0.790 nan 8.240 nan 0.000 0.506 189 A N 3.372 126.287 122.820 0.159 0.000 2.450 189 A HA 0.534 4.854 4.320 0.000 0.000 0.255 189 A C -0.039 177.586 177.584 0.069 0.000 1.096 189 A CA -0.271 51.923 52.037 0.261 0.000 0.778 189 A CB -0.287 18.801 19.000 0.147 0.000 1.031 189 A HN 0.863 nan 8.150 nan 0.000 0.494 190 I N 2.877 123.440 120.570 -0.011 0.000 2.464 190 I HA 0.202 4.372 4.170 0.000 0.000 0.277 190 I C -0.194 175.822 176.117 -0.168 0.000 1.040 190 I CA 0.186 61.416 61.300 -0.118 0.000 1.153 190 I CB 1.444 39.334 38.000 -0.183 0.000 1.274 190 I HN 0.571 nan 8.210 nan 0.000 0.469 191 S N 4.279 119.874 115.700 -0.175 0.000 2.578 191 S HA 0.861 5.331 4.470 0.000 0.000 0.301 191 S C -0.372 174.028 174.600 -0.333 0.000 1.091 191 S CA -0.694 57.364 58.200 -0.236 0.000 1.032 191 S CB 2.143 65.240 63.200 -0.171 0.000 1.064 191 S HN 0.617 nan 8.310 nan 0.000 0.508 192 A N 1.476 123.979 122.820 -0.528 0.000 2.375 192 A HA 0.578 4.898 4.320 0.000 0.000 0.295 192 A C -1.311 175.710 177.584 -0.938 0.000 1.066 192 A CA -0.646 50.778 52.037 -1.023 0.000 0.722 192 A CB 0.908 18.862 19.000 -1.744 0.000 1.206 192 A HN 0.656 nan 8.150 nan 0.000 0.435 193 D N 2.785 122.853 120.400 -0.553 0.000 2.518 193 D HA 0.408 5.048 4.640 0.000 0.000 0.230 193 D C 0.314 176.533 176.300 -0.135 0.000 1.138 193 D CA -0.485 53.355 54.000 -0.266 0.000 0.964 193 D CB -0.403 40.329 40.800 -0.112 0.000 1.011 193 D HN 0.351 nan 8.370 nan 0.000 0.517 194 F N 1.220 121.189 119.950 0.031 0.000 2.171 194 F HA 0.043 4.570 4.527 0.000 0.000 0.300 194 F C 2.586 178.413 175.800 0.046 0.000 1.090 194 F CA 0.940 59.013 58.000 0.122 0.000 1.293 194 F CB -0.636 38.401 39.000 0.061 0.000 1.013 194 F HN 0.425 nan 8.300 nan 0.000 0.486 195 G N 0.197 109.128 108.800 0.219 0.000 2.476 195 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 195 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 195 G C 1.371 176.297 174.900 0.043 0.000 1.164 195 G CA 1.094 46.264 45.100 0.117 0.000 0.768 195 G HN 0.292 nan 8.290 nan 0.000 0.560 196 N N 0.488 119.192 118.700 0.007 0.000 2.276 196 N HA 0.074 4.814 4.740 0.000 0.000 0.212 196 N C -0.413 175.037 175.510 -0.099 0.000 1.127 196 N CA 0.216 53.244 53.050 -0.036 0.000 0.834 196 N CB 0.683 39.151 38.487 -0.032 0.000 1.014 196 N HN 0.070 nan 8.380 nan 0.000 0.491 197 T N 0.600 115.056 114.554 -0.164 0.000 2.770 197 T HA 0.235 4.585 4.350 0.000 0.000 0.297 197 T C 0.174 174.562 174.700 -0.519 0.000 0.997 197 T CA -0.218 61.657 62.100 -0.376 0.000 0.949 197 T CB 1.493 70.034 68.868 -0.544 0.000 0.941 197 T HN -0.142 nan 8.240 nan 0.000 0.457 198 T N 4.448 118.786 114.554 -0.360 0.000 2.811 198 T HA 0.278 4.628 4.350 0.000 0.000 0.309 198 T C -0.113 174.406 174.700 -0.302 0.000 1.005 198 T CA -0.359 61.594 62.100 -0.243 0.000 0.955 198 T CB -0.365 68.447 68.868 -0.093 0.000 0.970 198 T HN 0.409 nan 8.240 nan 0.000 0.496 199 Y N 2.148 122.321 120.300 -0.213 0.000 2.632 199 Y HA 0.049 4.599 4.550 0.000 0.000 0.329 199 Y C 1.221 176.742 175.900 -0.632 0.000 1.174 199 Y CA -0.497 57.274 58.100 -0.549 0.000 1.469 199 Y CB 0.308 38.197 38.460 -0.952 0.000 1.242 199 Y HN 0.485 nan 8.280 nan 0.000 0.540 200 D N 3.809 124.029 120.400 -0.301 0.000 2.619 200 D HA 0.031 4.671 4.640 0.000 0.000 0.224 200 D C 0.121 176.402 176.300 -0.033 0.000 1.133 200 D CA -0.221 53.705 54.000 -0.122 0.000 1.017 200 D CB -0.263 40.497 40.800 -0.067 0.000 1.077 200 D HN 0.523 nan 8.370 nan 0.000 0.503 201 W N 2.262 123.662 121.300 0.167 0.000 2.358 201 W HA -0.144 4.516 4.660 0.000 0.000 0.303 201 W C 2.471 179.073 176.519 0.138 0.000 1.208 201 W CA 0.777 58.223 57.345 0.168 0.000 1.274 201 W CB -0.422 29.133 29.460 0.160 0.000 1.138 201 W HN 0.383 nan 8.180 nan 0.000 0.515 202 A N 0.732 123.738 122.820 0.310 0.000 1.958 202 A HA -0.252 4.068 4.320 0.000 0.000 0.221 202 A C 1.601 179.288 177.584 0.172 0.000 1.178 202 A CA 2.052 54.212 52.037 0.204 0.000 0.642 202 A CB -0.784 18.305 19.000 0.148 0.000 0.816 202 A HN 0.328 nan 8.150 nan 0.000 0.453 203 N N -0.184 118.612 118.700 0.160 0.000 2.279 203 N HA 0.142 4.882 4.740 0.000 0.000 0.226 203 N C -0.374 175.251 175.510 0.192 0.000 1.126 203 N CA 0.071 53.205 53.050 0.141 0.000 0.846 203 N CB 0.286 38.832 38.487 0.098 0.000 1.050 203 N HN 0.378 nan 8.380 nan 0.000 0.502 204 M N 1.091 120.851 119.600 0.265 0.000 2.775 204 M HA 0.147 4.627 4.480 0.000 0.000 0.313 204 M C 0.519 177.009 176.300 0.317 0.000 1.429 204 M CA -0.082 55.461 55.300 0.404 0.000 1.494 204 M CB -0.508 32.440 32.600 0.580 0.000 1.274 204 M HN -0.162 nan 8.290 nan 0.000 0.491 205 K N 1.482 121.920 120.400 0.064 0.000 2.518 205 K HA -0.080 4.240 4.320 0.000 0.000 0.276 205 K C 0.748 177.350 176.600 0.003 0.000 0.974 205 K CA 0.091 56.248 56.287 -0.216 0.000 0.986 205 K CB 0.815 32.855 32.500 -0.766 0.000 0.901 205 K HN 0.422 nan 8.250 nan 0.000 0.497 206 D N 0.977 121.392 120.400 0.026 0.000 2.224 206 D HA -0.108 4.532 4.640 0.000 0.000 0.205 206 D C -0.038 176.359 176.300 0.163 0.000 0.965 206 D CA 1.229 55.278 54.000 0.081 0.000 0.852 206 D CB 0.114 40.919 40.800 0.008 0.000 0.947 206 D HN 0.479 nan 8.370 nan 0.000 0.494 207 N N -0.397 118.338 118.700 0.058 0.000 2.549 207 N HA -0.009 4.731 4.740 0.000 0.000 0.290 207 N C -1.058 174.476 175.510 0.040 0.000 1.122 207 N CA -0.258 52.881 53.050 0.149 0.000 0.885 207 N CB 0.649 39.213 38.487 0.128 0.000 1.455 207 N HN -0.151 nan 8.380 nan 0.000 0.521 208 Y N 1.474 121.912 120.300 0.230 0.000 2.532 208 Y HA 0.058 4.608 4.550 0.000 0.000 0.283 208 Y C 2.107 178.135 175.900 0.214 0.000 1.181 208 Y CA -0.088 58.045 58.100 0.055 0.000 1.256 208 Y CB 0.470 38.668 38.460 -0.437 0.000 1.112 208 Y HN 0.599 nan 8.280 nan 0.000 0.521 209 S N -1.850 114.048 115.700 0.330 0.000 2.527 209 S HA 0.118 4.588 4.470 0.000 0.000 0.222 209 S C 1.312 176.042 174.600 0.217 0.000 0.985 209 S CA 0.308 58.670 58.200 0.270 0.000 0.921 209 S CB -0.154 63.179 63.200 0.222 0.000 0.772 209 S HN 0.310 nan 8.310 nan 0.000 0.529 210 G N 1.571 110.505 108.800 0.224 0.000 2.630 210 G HA2 0.518 4.478 3.960 0.000 0.000 0.223 210 G HA3 0.518 4.478 3.960 0.000 0.000 0.223 210 G C -0.536 174.436 174.900 0.120 0.000 1.434 210 G CA -0.959 44.229 45.100 0.147 0.000 1.057 210 G HN 0.424 nan 8.290 nan 0.000 0.570 211 N N -0.855 117.860 118.700 0.026 0.000 2.434 211 N HA 0.587 5.327 4.740 0.000 0.000 0.266 211 N C -0.986 174.516 175.510 -0.013 0.000 1.223 211 N CA -0.141 52.818 53.050 -0.151 0.000 0.972 211 N CB 0.773 39.196 38.487 -0.106 0.000 1.207 211 N HN 0.658 nan 8.380 nan 0.000 0.525 212 Y N -4.509 115.826 120.300 0.058 0.000 2.620 212 Y HA 0.420 4.970 4.550 0.000 0.000 0.331 212 Y C -0.384 175.549 175.900 0.055 0.000 1.173 212 Y CA -1.612 56.533 58.100 0.075 0.000 1.076 212 Y CB -0.116 38.443 38.460 0.166 0.000 1.336 212 Y HN 0.541 nan 8.280 nan 0.000 0.459 213 T N -2.015 112.693 114.554 0.256 0.000 2.856 213 T HA 0.135 4.485 4.350 0.000 0.000 0.306 213 T C 0.798 175.631 174.700 0.222 0.000 1.062 213 T CA 0.180 62.380 62.100 0.166 0.000 1.083 213 T CB 1.507 70.443 68.868 0.113 0.000 0.984 213 T HN 0.943 nan 8.240 nan 0.000 0.542 214 E N 0.973 121.250 120.200 0.128 0.000 2.051 214 E HA -0.160 4.190 4.350 0.000 0.000 0.192 214 E C 2.478 179.113 176.600 0.059 0.000 0.991 214 E CA 1.073 57.532 56.400 0.097 0.000 0.799 214 E CB -0.540 29.186 29.700 0.043 0.000 0.748 214 E HN 0.835 nan 8.360 nan 0.000 0.449 215 A N 1.386 124.237 122.820 0.052 0.000 1.909 215 A HA -0.346 3.974 4.320 0.000 0.000 0.221 215 A C 1.924 179.533 177.584 0.042 0.000 1.223 215 A CA 2.362 54.420 52.037 0.035 0.000 0.658 215 A CB -0.827 18.201 19.000 0.045 0.000 0.831 215 A HN 0.379 nan 8.150 nan 0.000 0.462 216 E N -0.781 119.478 120.200 0.098 0.000 2.106 216 E HA -0.001 4.350 4.350 0.000 0.000 0.192 216 E C 2.369 178.991 176.600 0.035 0.000 0.984 216 E CA 0.816 57.307 56.400 0.151 0.000 0.806 216 E CB -0.298 29.546 29.700 0.241 0.000 0.750 216 E HN 0.658 nan 8.360 nan 0.000 0.458 217 A N 1.983 124.752 122.820 -0.085 0.000 1.858 217 A HA -0.223 4.098 4.320 0.000 0.000 0.216 217 A C 1.875 179.260 177.584 -0.331 0.000 1.190 217 A CA 1.570 53.374 52.037 -0.388 0.000 0.617 217 A CB -0.505 18.408 19.000 -0.145 0.000 0.827 217 A HN 0.159 nan 8.150 nan 0.000 0.443 218 N N 0.443 119.044 118.700 -0.164 0.000 2.309 218 N HA -0.082 4.658 4.740 0.000 0.000 0.182 218 N C 1.893 177.313 175.510 -0.149 0.000 1.018 218 N CA 1.266 54.231 53.050 -0.143 0.000 0.876 218 N CB -0.544 37.890 38.487 -0.088 0.000 0.972 218 N HN 0.494 nan 8.380 nan 0.000 0.434 219 A N 1.084 123.833 122.820 -0.118 0.000 1.849 219 A HA -0.151 4.169 4.320 0.000 0.000 0.217 219 A C 2.451 179.951 177.584 -0.141 0.000 1.202 219 A CA 2.000 53.983 52.037 -0.089 0.000 0.629 219 A CB -1.091 17.916 19.000 0.012 0.000 0.834 219 A HN 0.167 nan 8.150 nan 0.000 0.447 220 V N -0.550 119.221 119.914 -0.239 0.000 2.488 220 V HA 0.023 4.143 4.120 0.000 0.000 0.246 220 V C 2.733 178.644 176.094 -0.306 0.000 1.046 220 V CA 1.955 64.034 62.300 -0.368 0.000 1.053 220 V CB -0.693 30.677 31.823 -0.755 0.000 0.679 220 V HN 0.637 nan 8.190 nan 0.000 0.458 221 A N -0.337 122.293 122.820 -0.318 0.000 1.978 221 A HA -0.221 4.099 4.320 0.000 0.000 0.220 221 A C 2.301 179.826 177.584 -0.099 0.000 1.170 221 A CA 2.734 54.646 52.037 -0.209 0.000 0.636 221 A CB -1.034 17.838 19.000 -0.213 0.000 0.810 221 A HN 0.585 nan 8.150 nan 0.000 0.448 222 T N -0.268 114.222 114.554 -0.107 0.000 2.851 222 T HA -0.056 4.294 4.350 0.000 0.000 0.262 222 T C 1.809 176.495 174.700 -0.023 0.000 1.043 222 T CA 1.215 63.263 62.100 -0.087 0.000 1.140 222 T CB -0.324 68.433 68.868 -0.186 0.000 0.872 222 T HN 0.257 nan 8.240 nan 0.000 0.446 223 L N 1.212 122.421 121.223 -0.024 0.000 2.012 223 L HA -0.016 4.324 4.340 0.000 0.000 0.210 223 L C 2.233 179.191 176.870 0.148 0.000 1.073 223 L CA 1.737 56.601 54.840 0.040 0.000 0.748 223 L CB -0.830 41.221 42.059 -0.013 0.000 0.891 223 L HN 0.158 nan 8.230 nan 0.000 0.431 224 M N -1.387 118.268 119.600 0.092 0.000 2.080 224 M HA -0.211 4.270 4.480 0.000 0.000 0.260 224 M C 2.325 178.752 176.300 0.212 0.000 1.068 224 M CA 1.649 57.029 55.300 0.133 0.000 1.109 224 M CB -1.423 31.225 32.600 0.079 0.000 1.342 224 M HN 0.372 nan 8.290 nan 0.000 0.405 225 L N 0.005 121.350 121.223 0.204 0.000 1.971 225 L HA -0.237 4.103 4.340 0.000 0.000 0.215 225 L C 2.350 179.429 176.870 0.347 0.000 1.072 225 L CA 2.156 57.142 54.840 0.243 0.000 0.758 225 L CB -1.023 41.156 42.059 0.201 0.000 0.889 225 L HN 0.270 nan 8.230 nan 0.000 0.433 226 H N -1.363 117.839 119.070 0.221 0.000 2.321 226 H HA -0.127 4.429 4.556 0.000 0.000 0.300 226 H C 2.398 178.095 175.328 0.615 0.000 1.087 226 H CA 1.711 57.990 56.048 0.385 0.000 1.319 226 H CB -1.032 29.069 29.762 0.565 0.000 1.379 226 H HN 0.442 nan 8.280 nan 0.000 0.501 227 C N -0.034 119.645 119.300 0.632 0.000 2.413 227 C HA -0.127 4.333 4.460 0.000 0.000 0.277 227 C C 3.053 178.232 174.990 0.315 0.000 1.228 227 C CA 1.216 60.499 59.018 0.442 0.000 1.731 227 C CB -1.263 26.593 27.740 0.194 0.000 2.042 227 C HN 0.779 nan 8.230 nan 0.000 0.468 228 G N 0.477 109.434 108.800 0.261 0.000 2.514 228 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 228 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 228 G C 1.668 176.677 174.900 0.182 0.000 1.198 228 G CA 1.594 46.796 45.100 0.170 0.000 0.780 228 G HN 0.386 nan 8.290 nan 0.000 0.565 229 V N 1.816 121.892 119.914 0.271 0.000 2.282 229 V HA -0.204 3.916 4.120 0.000 0.000 0.249 229 V C 3.367 179.599 176.094 0.229 0.000 1.057 229 V CA 2.221 64.646 62.300 0.208 0.000 1.032 229 V CB -1.100 30.752 31.823 0.047 0.000 0.645 229 V HN 0.516 nan 8.190 nan 0.000 0.447 230 A N -0.341 122.644 122.820 0.274 0.000 2.076 230 A HA -0.178 4.142 4.320 0.000 0.000 0.220 230 A C 2.195 179.868 177.584 0.148 0.000 1.160 230 A CA 2.101 54.205 52.037 0.112 0.000 0.653 230 A CB -0.437 18.691 19.000 0.213 0.000 0.801 230 A HN 0.581 nan 8.150 nan 0.000 0.455 231 S N -1.537 114.247 115.700 0.141 0.000 2.540 231 S HA 0.300 4.770 4.470 0.000 0.000 0.218 231 S C 0.301 174.932 174.600 0.052 0.000 0.977 231 S CA 0.354 58.601 58.200 0.079 0.000 0.918 231 S CB 0.287 63.508 63.200 0.036 0.000 0.806 231 S HN 0.591 nan 8.310 nan 0.000 0.496 232 E N 0.589 120.843 120.200 0.090 0.000 2.358 232 E HA -0.182 4.168 4.350 0.000 0.000 0.246 232 E C -0.201 176.393 176.600 -0.009 0.000 1.127 232 E CA 0.123 56.577 56.400 0.091 0.000 0.726 232 E CB -1.829 27.937 29.700 0.110 0.000 1.272 232 E HN 0.450 nan 8.360 nan 0.000 0.390 233 M N 1.188 120.736 119.600 -0.087 0.000 2.260 233 M HA 0.010 4.490 4.480 0.000 0.000 0.348 233 M C -0.062 176.109 176.300 -0.215 0.000 1.342 233 M CA 1.140 56.257 55.300 -0.306 0.000 1.040 233 M CB 0.543 32.703 32.600 -0.733 0.000 1.810 233 M HN 0.155 nan 8.290 nan 0.000 0.453 234 Q N 4.711 124.400 119.800 -0.184 0.000 2.389 234 Q HA 0.182 4.522 4.340 0.000 0.000 0.244 234 Q C -1.290 174.674 176.000 -0.060 0.000 1.056 234 Q CA -0.155 55.621 55.803 -0.045 0.000 0.908 234 Q CB 0.269 28.990 28.738 -0.030 0.000 1.273 234 Q HN 0.634 nan 8.270 nan 0.000 0.471 235 Y N 0.597 120.948 120.300 0.084 0.000 2.299 235 Y HA 0.488 5.038 4.550 0.000 0.000 0.335 235 Y C 1.155 177.100 175.900 0.074 0.000 1.287 235 Y CA 0.401 58.528 58.100 0.045 0.000 1.424 235 Y CB 1.184 39.638 38.460 -0.010 0.000 1.326 235 Y HN 0.637 nan 8.280 nan 0.000 0.567 236 G N -0.656 108.246 108.800 0.171 0.000 2.608 236 G HA2 0.475 4.435 3.960 0.000 0.000 0.291 236 G HA3 0.475 4.435 3.960 0.000 0.000 0.291 236 G C -0.728 174.192 174.900 0.033 0.000 1.425 236 G CA -0.361 44.804 45.100 0.108 0.000 0.787 236 G HN 0.873 nan 8.290 nan 0.000 0.484 237 G N -0.735 108.088 108.800 0.038 0.000 2.588 237 G HA2 0.494 4.454 3.960 0.000 0.000 0.278 237 G HA3 0.494 4.454 3.960 0.000 0.000 0.278 237 G C -1.169 173.757 174.900 0.044 0.000 1.307 237 G CA -0.649 44.465 45.100 0.022 0.000 1.016 237 G HN 0.377 nan 8.290 nan 0.000 0.503 238 P HA -0.086 nan 4.420 nan 0.000 0.217 238 P C 1.485 178.813 177.300 0.047 0.000 1.150 238 P CA 1.040 64.169 63.100 0.049 0.000 0.832 238 P CB 0.185 31.909 31.700 0.039 0.000 0.787 239 N N -0.431 118.295 118.700 0.042 0.000 2.250 239 N HA -0.079 4.661 4.740 0.000 0.000 0.181 239 N C 1.503 177.040 175.510 0.045 0.000 1.017 239 N CA 1.057 54.130 53.050 0.039 0.000 0.866 239 N CB -0.410 38.097 38.487 0.035 0.000 0.985 239 N HN 0.208 nan 8.380 nan 0.000 0.429 240 E N 0.499 120.731 120.200 0.054 0.000 2.086 240 E HA 0.210 4.560 4.350 0.000 0.000 0.190 240 E C 0.885 177.520 176.600 0.058 0.000 0.975 240 E CA 0.598 57.034 56.400 0.060 0.000 0.813 240 E CB -0.195 29.553 29.700 0.080 0.000 0.768 240 E HN 0.388 nan 8.360 nan 0.000 0.457 241 G N -0.363 108.475 108.800 0.064 0.000 2.712 241 G HA2 -0.123 3.837 3.960 0.000 0.000 0.686 241 G HA3 -0.123 3.837 3.960 0.000 0.000 0.686 241 G C -0.421 174.508 174.900 0.048 0.000 1.321 241 G CA -0.347 44.792 45.100 0.065 0.000 0.813 241 G HN 0.113 nan 8.290 nan 0.000 0.599 242 S N 0.177 115.893 115.700 0.028 0.000 2.478 242 S HA 0.847 5.317 4.470 0.000 0.000 0.312 242 S C 0.552 175.089 174.600 -0.105 0.000 1.094 242 S CA 0.041 58.210 58.200 -0.052 0.000 1.081 242 S CB 1.811 64.956 63.200 -0.092 0.000 1.007 242 S HN 1.740 nan 8.310 nan 0.000 0.475 243 G N 0.950 109.658 108.800 -0.155 0.000 2.519 243 G HA2 0.825 4.785 3.960 0.000 0.000 0.307 243 G HA3 0.825 4.785 3.960 0.000 0.000 0.307 243 G C -1.044 173.683 174.900 -0.289 0.000 1.266 243 G CA -0.719 44.264 45.100 -0.196 0.000 0.970 243 G HN 0.936 nan 8.290 nan 0.000 0.481 244 A N 0.059 122.690 122.820 -0.316 0.000 2.552 244 A HA 0.831 5.151 4.320 0.000 0.000 0.288 244 A C -1.834 175.492 177.584 -0.429 0.000 1.193 244 A CA -0.813 51.007 52.037 -0.362 0.000 0.713 244 A CB 0.829 19.708 19.000 -0.202 0.000 1.305 244 A HN 0.674 nan 8.150 nan 0.000 0.424 245 Y N 0.954 121.202 120.300 -0.086 0.000 2.328 245 Y HA 0.253 4.803 4.550 0.000 0.000 0.337 245 Y C 1.671 177.469 175.900 -0.169 0.000 1.008 245 Y CA -0.812 57.215 58.100 -0.123 0.000 1.129 245 Y CB 1.518 39.899 38.460 -0.131 0.000 1.185 245 Y HN 0.599 nan 8.280 nan 0.000 0.476 246 M N 0.870 120.452 119.600 -0.031 0.000 2.195 246 M HA -0.248 4.232 4.480 0.000 0.000 0.260 246 M C 2.092 178.216 176.300 -0.293 0.000 1.066 246 M CA 1.649 56.892 55.300 -0.096 0.000 1.089 246 M CB -0.726 31.918 32.600 0.073 0.000 1.377 246 M HN 0.821 nan 8.290 nan 0.000 0.411 247 T N 0.378 114.583 114.554 -0.582 0.000 2.746 247 T HA -0.143 4.207 4.350 0.000 0.000 0.267 247 T C 1.291 175.868 174.700 -0.205 0.000 1.039 247 T CA 1.492 63.221 62.100 -0.618 0.000 1.142 247 T CB -0.105 68.395 68.868 -0.613 0.000 0.866 247 T HN 0.332 nan 8.240 nan 0.000 0.444 248 D N 0.227 120.573 120.400 -0.090 0.000 2.269 248 D HA -0.043 4.597 4.640 0.000 0.000 0.208 248 D C 2.235 178.543 176.300 0.013 0.000 0.963 248 D CA 0.596 54.591 54.000 -0.008 0.000 0.864 248 D CB -0.455 40.375 40.800 0.049 0.000 0.936 248 D HN 0.445 nan 8.370 nan 0.000 0.505 249 C N 1.094 120.390 119.300 -0.006 0.000 2.453 249 C HA 0.042 4.502 4.460 0.000 0.000 0.277 249 C C 2.918 177.927 174.990 0.032 0.000 1.262 249 C CA 1.267 60.296 59.018 0.018 0.000 1.718 249 C CB -0.910 26.821 27.740 -0.015 0.000 2.031 249 C HN 0.321 nan 8.230 nan 0.000 0.480 250 A N 1.014 123.844 122.820 0.015 0.000 1.859 250 A HA -0.022 4.298 4.320 0.000 0.000 0.217 250 A C 2.574 180.181 177.584 0.038 0.000 1.198 250 A CA 2.886 54.942 52.037 0.032 0.000 0.629 250 A CB -1.525 17.517 19.000 0.071 0.000 0.830 250 A HN 1.033 nan 8.150 nan 0.000 0.446 251 A N -0.815 122.018 122.820 0.021 0.000 1.917 251 A HA 0.027 4.347 4.320 0.000 0.000 0.219 251 A C 2.425 180.028 177.584 0.031 0.000 1.182 251 A CA 2.267 54.309 52.037 0.009 0.000 0.633 251 A CB -1.436 17.559 19.000 -0.008 0.000 0.819 251 A HN 0.843 nan 8.150 nan 0.000 0.448 252 G N -0.440 108.420 108.800 0.098 0.000 2.402 252 G HA2 -0.085 3.875 3.960 0.000 0.000 0.216 252 G HA3 -0.085 3.875 3.960 0.000 0.000 0.216 252 G C 1.559 176.619 174.900 0.267 0.000 1.162 252 G CA 0.930 46.158 45.100 0.212 0.000 0.777 252 G HN 0.429 nan 8.290 nan 0.000 0.539 253 L N -0.068 121.324 121.223 0.281 0.000 1.989 253 L HA -0.117 4.223 4.340 0.000 0.000 0.211 253 L C 3.168 180.251 176.870 0.356 0.000 1.071 253 L CA 1.389 56.473 54.840 0.407 0.000 0.749 253 L CB -0.404 41.732 42.059 0.128 0.000 0.890 253 L HN 0.129 nan 8.230 nan 0.000 0.431 254 R N -0.639 119.962 120.500 0.168 0.000 2.097 254 R HA -0.173 4.167 4.340 0.000 0.000 0.236 254 R C 2.284 178.568 176.300 -0.026 0.000 1.135 254 R CA 2.238 58.386 56.100 0.080 0.000 0.934 254 R CB -0.964 29.343 30.300 0.013 0.000 0.846 254 R HN 0.407 nan 8.270 nan 0.000 0.431 255 T N -0.150 114.312 114.554 -0.154 0.000 2.668 255 T HA -0.129 4.221 4.350 0.000 0.000 0.262 255 T C 1.601 175.975 174.700 -0.543 0.000 1.045 255 T CA 1.462 63.307 62.100 -0.426 0.000 1.152 255 T CB -0.330 68.090 68.868 -0.746 0.000 0.864 255 T HN 0.317 nan 8.240 nan 0.000 0.419 256 Y N -0.994 119.072 120.300 -0.390 0.000 2.478 256 Y HA 0.379 4.929 4.550 0.000 0.000 0.261 256 Y C 1.469 176.911 175.900 -0.764 0.000 1.127 256 Y CA -0.099 57.512 58.100 -0.815 0.000 1.288 256 Y CB 0.102 37.482 38.460 -1.800 0.000 1.084 256 Y HN 0.183 nan 8.280 nan 0.000 0.530 257 F N -1.707 118.260 119.950 0.028 0.000 2.727 257 F HA 0.381 4.908 4.527 0.000 0.000 0.302 257 F C 1.743 177.504 175.800 -0.065 0.000 1.107 257 F CA 0.455 58.532 58.000 0.127 0.000 1.277 257 F CB 1.025 40.256 39.000 0.385 0.000 1.079 257 F HN -0.020 nan 8.300 nan 0.000 0.594 258 G N 0.318 109.155 108.800 0.063 0.000 2.157 258 G HA2 -0.291 3.669 3.960 0.000 0.000 0.239 258 G HA3 -0.291 3.669 3.960 0.000 0.000 0.239 258 G C 0.036 174.841 174.900 -0.158 0.000 0.982 258 G CA -0.569 44.473 45.100 -0.097 0.000 0.650 258 G HN 0.176 nan 8.290 nan 0.000 0.527 259 F N 2.765 122.751 119.950 0.060 0.000 2.652 259 F HA 0.335 4.863 4.527 0.000 0.000 0.352 259 F C 2.141 177.898 175.800 -0.072 0.000 1.259 259 F CA 0.731 58.713 58.000 -0.029 0.000 1.249 259 F CB 0.377 39.334 39.000 -0.073 0.000 1.628 259 F HN 0.158 nan 8.300 nan 0.000 0.654 260 T N -3.732 110.845 114.554 0.039 0.000 3.051 260 T HA -0.130 4.220 4.350 0.000 0.000 0.269 260 T C 1.294 175.997 174.700 0.005 0.000 1.127 260 T CA 1.024 63.132 62.100 0.015 0.000 1.107 260 T CB -0.067 68.798 68.868 -0.004 0.000 0.898 260 T HN 0.283 nan 8.240 nan 0.000 0.517 261 D N 1.328 121.716 120.400 -0.020 0.000 2.367 261 D HA 0.346 4.986 4.640 0.000 0.000 0.207 261 D C 1.008 177.251 176.300 -0.095 0.000 1.034 261 D CA 0.133 54.099 54.000 -0.055 0.000 0.861 261 D CB 0.127 40.875 40.800 -0.086 0.000 0.943 261 D HN 0.611 nan 8.370 nan 0.000 0.515 262 A N 1.153 123.921 122.820 -0.088 0.000 2.565 262 A HA 0.117 4.437 4.320 0.000 0.000 0.237 262 A C 0.412 177.973 177.584 -0.040 0.000 1.053 262 A CA 0.609 52.582 52.037 -0.106 0.000 0.755 262 A CB 0.285 19.243 19.000 -0.070 0.000 0.980 262 A HN 0.126 nan 8.150 nan 0.000 0.506 263 E N 1.576 121.754 120.200 -0.036 0.000 2.352 263 E HA 0.380 4.730 4.350 0.000 0.000 0.280 263 E C -2.042 174.585 176.600 0.045 0.000 0.930 263 E CA -0.576 55.835 56.400 0.017 0.000 0.765 263 E CB 1.362 31.064 29.700 0.005 0.000 1.219 263 E HN 0.677 nan 8.360 nan 0.000 0.434 264 Y N 5.088 125.373 120.300 -0.026 0.000 2.334 264 Y HA 0.611 5.161 4.550 0.000 0.000 0.328 264 Y C -0.522 175.388 175.900 0.017 0.000 1.130 264 Y CA -0.295 57.791 58.100 -0.022 0.000 1.163 264 Y CB 0.730 39.179 38.460 -0.018 0.000 1.207 264 Y HN 0.469 nan 8.280 nan 0.000 0.471 265 I N 2.402 122.461 120.570 -0.852 0.000 2.841 265 I HA 0.505 4.675 4.170 0.000 0.000 0.298 265 I C -0.928 174.822 176.117 -0.612 0.000 1.304 265 I CA -1.047 59.931 61.300 -0.536 0.000 1.019 265 I CB 2.250 40.214 38.000 -0.060 0.000 1.282 265 I HN 0.580 nan 8.210 nan 0.000 0.432 266 T N -0.152 114.223 114.554 -0.299 0.000 2.929 266 T HA 0.437 4.787 4.350 0.000 0.000 0.284 266 T C 0.650 175.170 174.700 -0.301 0.000 1.014 266 T CA -0.702 61.247 62.100 -0.251 0.000 1.051 266 T CB 2.345 71.147 68.868 -0.110 0.000 1.028 266 T HN 0.897 nan 8.240 nan 0.000 0.485 267 R N 0.998 121.026 120.500 -0.787 0.000 2.189 267 R HA 0.049 4.389 4.340 0.000 0.000 0.218 267 R C 2.440 178.466 176.300 -0.456 0.000 1.074 267 R CA 1.067 56.396 56.100 -1.286 0.000 0.991 267 R CB -0.920 28.399 30.300 -1.635 0.000 0.883 267 R HN 0.865 nan 8.270 nan 0.000 0.457 268 A N 1.491 124.154 122.820 -0.261 0.000 1.929 268 A HA -0.284 4.036 4.320 0.000 0.000 0.221 268 A C 1.493 179.038 177.584 -0.064 0.000 1.211 268 A CA 2.283 54.248 52.037 -0.121 0.000 0.657 268 A CB -0.821 18.135 19.000 -0.073 0.000 0.827 268 A HN 0.630 nan 8.150 nan 0.000 0.462 269 N N -2.284 116.412 118.700 -0.006 0.000 2.370 269 N HA 0.225 4.965 4.740 0.000 0.000 0.198 269 N C -1.062 174.304 175.510 -0.240 0.000 1.156 269 N CA -0.008 52.976 53.050 -0.110 0.000 0.839 269 N CB 0.228 38.609 38.487 -0.177 0.000 0.989 269 N HN 0.568 nan 8.380 nan 0.000 0.468 270 Y N -0.229 120.050 120.300 -0.034 0.000 2.442 270 Y HA 0.242 4.792 4.550 0.000 0.000 0.344 270 Y C 0.539 176.448 175.900 0.015 0.000 0.976 270 Y CA -1.666 56.466 58.100 0.053 0.000 1.040 270 Y CB 1.047 39.654 38.460 0.245 0.000 1.228 270 Y HN -0.120 nan 8.280 nan 0.000 0.451 271 T N -2.120 112.540 114.554 0.177 0.000 2.855 271 T HA 0.042 4.392 4.350 0.000 0.000 0.314 271 T C 0.479 175.281 174.700 0.171 0.000 1.077 271 T CA -0.227 61.946 62.100 0.123 0.000 1.095 271 T CB 0.718 69.643 68.868 0.096 0.000 0.987 271 T HN 0.587 nan 8.240 nan 0.000 0.546 272 D N 0.478 120.948 120.400 0.117 0.000 2.104 272 D HA -0.155 4.485 4.640 0.000 0.000 0.194 272 D C 2.197 178.592 176.300 0.159 0.000 0.994 272 D CA 1.782 55.861 54.000 0.131 0.000 0.830 272 D CB -0.249 40.603 40.800 0.087 0.000 0.959 272 D HN 0.926 nan 8.370 nan 0.000 0.452 273 E N 1.053 121.332 120.200 0.132 0.000 2.097 273 E HA -0.316 4.034 4.350 0.000 0.000 0.196 273 E C 1.862 178.549 176.600 0.145 0.000 1.000 273 E CA 1.194 57.671 56.400 0.129 0.000 0.804 273 E CB -0.470 29.300 29.700 0.117 0.000 0.740 273 E HN 0.396 nan 8.360 nan 0.000 0.454 274 Q N -0.289 119.627 119.800 0.194 0.000 2.083 274 Q HA -0.086 4.254 4.340 0.000 0.000 0.198 274 Q C 1.990 178.107 176.000 0.194 0.000 0.969 274 Q CA 1.239 57.182 55.803 0.234 0.000 0.838 274 Q CB -0.274 28.680 28.738 0.360 0.000 0.900 274 Q HN 0.499 nan 8.270 nan 0.000 0.436 275 W N 0.812 122.106 121.300 -0.008 0.000 2.354 275 W HA -0.208 4.453 4.660 0.000 0.000 0.315 275 W C 1.647 178.029 176.519 -0.228 0.000 1.206 275 W CA 1.043 58.281 57.345 -0.180 0.000 1.290 275 W CB 0.051 29.442 29.460 -0.114 0.000 1.152 275 W HN 0.194 nan 8.180 nan 0.000 0.489 276 M N 0.601 120.138 119.600 -0.105 0.000 2.175 276 M HA -0.174 4.306 4.480 0.000 0.000 0.264 276 M C 1.677 177.652 176.300 -0.540 0.000 1.063 276 M CA 2.127 57.162 55.300 -0.442 0.000 1.119 276 M CB -1.969 30.417 32.600 -0.356 0.000 1.377 276 M HN 0.073 nan 8.290 nan 0.000 0.415 277 D N 0.788 121.055 120.400 -0.222 0.000 2.133 277 D HA -0.200 4.440 4.640 0.000 0.000 0.192 277 D C 1.844 178.001 176.300 -0.239 0.000 1.001 277 D CA 1.733 55.659 54.000 -0.124 0.000 0.844 277 D CB -0.087 40.789 40.800 0.127 0.000 0.944 277 D HN 0.403 nan 8.370 nan 0.000 0.447 278 I N -0.311 120.086 120.570 -0.288 0.000 2.179 278 I HA -0.231 3.939 4.170 0.000 0.000 0.242 278 I C 2.496 178.366 176.117 -0.411 0.000 1.088 278 I CA 0.586 61.684 61.300 -0.336 0.000 1.357 278 I CB -0.276 37.417 38.000 -0.511 0.000 1.051 278 I HN 0.057 nan 8.210 nan 0.000 0.409 279 V N 0.810 120.364 119.914 -0.600 0.000 2.255 279 V HA -0.302 3.818 4.120 0.000 0.000 0.247 279 V C 2.325 178.164 176.094 -0.424 0.000 1.051 279 V CA 2.066 64.026 62.300 -0.566 0.000 1.018 279 V CB -0.702 30.700 31.823 -0.702 0.000 0.641 279 V HN 0.204 nan 8.190 nan 0.000 0.445 280 F N 1.455 121.082 119.950 -0.540 0.000 2.084 280 F HA -0.168 4.359 4.527 0.000 0.000 0.296 280 F C 2.886 178.498 175.800 -0.314 0.000 1.111 280 F CA 1.579 59.181 58.000 -0.663 0.000 1.224 280 F CB -1.431 36.753 39.000 -1.359 0.000 0.991 280 F HN 0.284 nan 8.300 nan 0.000 0.471 281 S N -0.433 115.212 115.700 -0.091 0.000 2.382 281 S HA -0.177 4.293 4.470 0.000 0.000 0.228 281 S C 1.865 176.487 174.600 0.037 0.000 1.027 281 S CA 1.289 59.560 58.200 0.119 0.000 0.991 281 S CB -0.530 62.773 63.200 0.172 0.000 0.823 281 S HN 0.360 nan 8.310 nan 0.000 0.469 282 E N 1.136 121.325 120.200 -0.018 0.000 2.047 282 E HA -0.006 4.344 4.350 0.000 0.000 0.191 282 E C 2.101 178.689 176.600 -0.020 0.000 0.987 282 E CA 0.798 57.200 56.400 0.003 0.000 0.799 282 E CB -0.465 29.236 29.700 0.001 0.000 0.752 282 E HN 0.379 nan 8.360 nan 0.000 0.449 283 L N 1.016 122.256 121.223 0.029 0.000 2.083 283 L HA -0.138 4.202 4.340 0.000 0.000 0.209 283 L C 2.439 179.338 176.870 0.049 0.000 1.083 283 L CA 1.620 56.498 54.840 0.063 0.000 0.752 283 L CB -1.257 40.939 42.059 0.229 0.000 0.899 283 L HN 0.102 nan 8.230 nan 0.000 0.433 284 T N -0.873 113.761 114.554 0.134 0.000 2.720 284 T HA -0.205 4.146 4.350 0.000 0.000 0.268 284 T C 1.797 176.461 174.700 -0.059 0.000 1.037 284 T CA 1.130 63.285 62.100 0.090 0.000 1.144 284 T CB -0.105 68.874 68.868 0.185 0.000 0.864 284 T HN 0.262 nan 8.240 nan 0.000 0.444 285 K N 0.360 120.657 120.400 -0.171 0.000 2.574 285 K HA 0.052 4.372 4.320 0.000 0.000 0.193 285 K C 1.313 177.599 176.600 -0.524 0.000 1.035 285 K CA 0.515 56.559 56.287 -0.406 0.000 0.982 285 K CB -0.149 31.966 32.500 -0.640 0.000 0.795 285 K HN 0.499 nan 8.250 nan 0.000 0.491 286 G N 1.797 110.426 108.800 -0.285 0.000 2.149 286 G HA2 -0.242 3.718 3.960 0.000 0.000 0.235 286 G HA3 -0.242 3.718 3.960 0.000 0.000 0.235 286 G C -0.615 174.305 174.900 0.033 0.000 1.018 286 G CA -0.123 44.915 45.100 -0.103 0.000 0.728 286 G HN 0.587 nan 8.290 nan 0.000 0.508 287 H N 0.646 119.739 119.070 0.038 0.000 2.623 287 H HA 0.408 4.964 4.556 0.000 0.000 0.299 287 H C -2.327 172.959 175.328 -0.071 0.000 1.052 287 H CA -2.272 53.847 56.048 0.120 0.000 1.231 287 H CB 1.581 31.462 29.762 0.199 0.000 1.389 287 H HN 0.176 nan 8.280 nan 0.000 0.469 288 P HA 0.046 nan 4.420 nan 0.000 0.272 288 P C -0.499 176.731 177.300 -0.117 0.000 1.230 288 P CA -0.177 62.769 63.100 -0.257 0.000 0.788 288 P CB 1.149 32.540 31.700 -0.516 0.000 0.949 289 L N 1.993 123.131 121.223 -0.142 0.000 2.381 289 L HA 0.465 4.805 4.340 0.000 0.000 0.274 289 L C 0.123 176.913 176.870 -0.134 0.000 0.988 289 L CA -0.890 53.883 54.840 -0.111 0.000 0.824 289 L CB 1.444 43.450 42.059 -0.089 0.000 1.263 289 L HN 0.242 nan 8.230 nan 0.000 0.410 290 I N 3.108 123.592 120.570 -0.144 0.000 2.471 290 I HA 0.146 4.316 4.170 0.000 0.000 0.286 290 I C -0.830 175.179 176.117 -0.181 0.000 1.079 290 I CA 0.152 61.346 61.300 -0.177 0.000 1.398 290 I CB 0.322 38.223 38.000 -0.165 0.000 1.403 290 I HN 0.501 nan 8.210 nan 0.000 0.530 291 Y N 4.415 124.417 120.300 -0.497 0.000 2.479 291 Y HA 0.632 5.182 4.550 0.000 0.000 0.338 291 Y C -0.106 175.186 175.900 -1.012 0.000 1.055 291 Y CA -0.670 57.063 58.100 -0.611 0.000 1.023 291 Y CB 2.125 40.226 38.460 -0.598 0.000 1.287 291 Y HN 0.593 nan 8.280 nan 0.000 0.447 292 G N 1.377 109.870 108.800 -0.510 0.000 2.533 292 G HA2 0.700 4.660 3.960 0.000 0.000 0.304 292 G HA3 0.700 4.660 3.960 0.000 0.000 0.304 292 G C -1.177 173.739 174.900 0.026 0.000 1.263 292 G CA -0.592 44.326 45.100 -0.303 0.000 0.964 292 G HN 1.028 nan 8.290 nan 0.000 0.479 293 G N -1.707 107.220 108.800 0.212 0.000 2.576 293 G HA2 0.722 4.682 3.960 0.000 0.000 0.290 293 G HA3 0.722 4.682 3.960 0.000 0.000 0.290 293 G C -1.274 173.838 174.900 0.353 0.000 1.442 293 G CA 0.193 45.491 45.100 0.330 0.000 0.792 293 G HN 1.765 nan 8.290 nan 0.000 0.491 294 V N -2.070 118.077 119.914 0.390 0.000 2.735 294 V HA 0.898 5.018 4.120 0.000 0.000 0.310 294 V C -0.104 176.219 176.094 0.383 0.000 1.061 294 V CA -0.661 61.881 62.300 0.403 0.000 0.913 294 V CB 1.547 33.501 31.823 0.219 0.000 1.005 294 V HN 1.246 nan 8.190 nan 0.000 0.428 295 S N 4.767 120.649 115.700 0.304 0.000 2.429 295 S HA 0.716 5.186 4.470 0.000 0.000 0.302 295 S C -2.590 172.030 174.600 0.032 0.000 1.115 295 S CA -1.406 56.811 58.200 0.028 0.000 1.095 295 S CB 1.149 64.184 63.200 -0.273 0.000 0.987 295 S HN 0.823 nan 8.310 nan 0.000 0.474 296 P HA 0.294 nan 4.420 nan 0.000 0.281 296 P C 0.310 177.620 177.300 0.018 0.000 1.252 296 P CA -0.180 62.939 63.100 0.031 0.000 0.778 296 P CB 0.682 32.400 31.700 0.029 0.000 0.895 297 G N 1.169 109.983 108.800 0.023 0.000 2.588 297 G HA2 0.252 4.212 3.960 0.000 0.000 0.278 297 G HA3 0.252 4.212 3.960 0.000 0.000 0.278 297 G C 1.014 175.923 174.900 0.016 0.000 1.307 297 G CA -0.244 44.867 45.100 0.019 0.000 1.016 297 G HN 0.465 nan 8.290 nan 0.000 0.503 298 S N -1.392 114.317 115.700 0.015 0.000 2.501 298 S HA 0.159 4.629 4.470 0.000 0.000 0.220 298 S C 1.099 175.706 174.600 0.012 0.000 0.997 298 S CA 0.448 58.655 58.200 0.012 0.000 0.919 298 S CB 0.209 63.415 63.200 0.010 0.000 0.778 298 S HN 0.294 nan 8.310 nan 0.000 0.523 299 M N 1.250 120.858 119.600 0.014 0.000 4.145 299 M HA 0.316 4.796 4.480 0.000 0.000 0.493 299 M C 0.734 177.044 176.300 0.017 0.000 1.957 299 M CA 0.461 55.769 55.300 0.014 0.000 0.584 299 M CB 0.190 32.797 32.600 0.013 0.000 1.446 299 M HN 0.561 nan 8.290 nan 0.000 0.557 300 G N 1.196 110.008 108.800 0.019 0.000 2.168 300 G HA2 -0.275 3.685 3.960 0.000 0.000 0.263 300 G HA3 -0.275 3.685 3.960 0.000 0.000 0.263 300 G C 0.206 175.122 174.900 0.027 0.000 0.977 300 G CA 0.250 45.364 45.100 0.024 0.000 0.659 300 G HN 0.615 nan 8.290 nan 0.000 0.533 301 Q N 1.599 121.413 119.800 0.024 0.000 3.004 301 Q HA 0.205 4.545 4.340 0.000 0.000 0.256 301 Q C -0.356 175.659 176.000 0.026 0.000 1.387 301 Q CA -0.159 55.658 55.803 0.024 0.000 0.962 301 Q CB 0.159 28.909 28.738 0.020 0.000 1.676 301 Q HN 0.485 nan 8.270 nan 0.000 0.568 302 D N 1.261 121.682 120.400 0.035 0.000 2.339 302 D HA 0.340 4.980 4.640 0.000 0.000 0.245 302 D C -0.292 176.032 176.300 0.041 0.000 1.115 302 D CA -0.039 53.987 54.000 0.044 0.000 0.917 302 D CB 1.137 41.975 40.800 0.063 0.000 1.192 302 D HN 0.380 nan 8.370 nan 0.000 0.428 303 A N 0.536 123.383 122.820 0.044 0.000 2.343 303 A HA 0.694 5.015 4.320 0.000 0.000 0.316 303 A C 0.045 177.744 177.584 0.190 0.000 1.104 303 A CA -0.572 51.487 52.037 0.036 0.000 0.768 303 A CB 1.619 20.542 19.000 -0.129 0.000 1.213 303 A HN 0.506 nan 8.150 nan 0.000 0.456 304 G N 0.399 109.313 108.800 0.189 0.000 2.591 304 G HA2 0.596 4.556 3.960 0.000 0.000 0.306 304 G HA3 0.596 4.556 3.960 0.000 0.000 0.306 304 G C -1.398 173.607 174.900 0.176 0.000 1.334 304 G CA -0.358 44.876 45.100 0.223 0.000 0.981 304 G HN 0.995 nan 8.290 nan 0.000 0.491 305 H N -0.077 118.935 119.070 -0.096 0.000 2.980 305 H HA 0.778 5.335 4.556 0.000 0.000 0.367 305 H C -0.682 174.645 175.328 -0.002 0.000 1.206 305 H CA 0.082 56.042 56.048 -0.147 0.000 1.126 305 H CB 2.181 31.650 29.762 -0.488 0.000 1.838 305 H HN 0.804 nan 8.280 nan 0.000 0.552 306 A N 2.969 125.433 122.820 -0.593 0.000 2.374 306 A HA 0.754 5.074 4.320 0.000 0.000 0.317 306 A C -1.540 175.789 177.584 -0.425 0.000 1.094 306 A CA -0.311 51.449 52.037 -0.462 0.000 0.765 306 A CB 0.585 19.374 19.000 -0.352 0.000 1.268 306 A HN 0.630 nan 8.150 nan 0.000 0.438 307 F N -0.811 118.934 119.950 -0.342 0.000 3.052 307 F HA 0.719 5.246 4.527 0.000 0.000 0.323 307 F C -1.222 174.434 175.800 -0.240 0.000 1.178 307 F CA -1.291 56.525 58.000 -0.307 0.000 0.892 307 F CB 0.951 39.782 39.000 -0.283 0.000 1.416 307 F HN 0.363 nan 8.300 nan 0.000 0.488 308 V N 2.060 121.905 119.914 -0.114 0.000 2.555 308 V HA 0.497 4.617 4.120 0.000 0.000 0.302 308 V C -0.302 175.663 176.094 -0.214 0.000 1.038 308 V CA -0.741 61.441 62.300 -0.196 0.000 0.887 308 V CB 1.795 33.492 31.823 -0.211 0.000 0.991 308 V HN 0.615 nan 8.190 nan 0.000 0.434 309 I N 4.551 124.987 120.570 -0.222 0.000 2.312 309 I HA 0.374 4.544 4.170 0.000 0.000 0.290 309 I C -0.358 175.620 176.117 -0.232 0.000 1.008 309 I CA -0.175 60.978 61.300 -0.245 0.000 1.226 309 I CB 1.460 39.308 38.000 -0.252 0.000 1.371 309 I HN 0.803 nan 8.210 nan 0.000 0.468 310 D N 4.841 125.085 120.400 -0.261 0.000 2.804 310 D HA 0.435 5.075 4.640 0.000 0.000 0.308 310 D C 0.019 176.178 176.300 -0.235 0.000 1.371 310 D CA -0.378 53.458 54.000 -0.273 0.000 0.823 310 D CB 0.992 41.600 40.800 -0.319 0.000 1.126 310 D HN 0.663 nan 8.370 nan 0.000 0.467 311 G N -0.203 108.501 108.800 -0.160 0.000 2.337 311 G HA2 0.415 4.375 3.960 0.000 0.000 0.298 311 G HA3 0.415 4.375 3.960 0.000 0.000 0.298 311 G C -1.864 173.101 174.900 0.109 0.000 1.335 311 G CA -0.661 44.376 45.100 -0.104 0.000 0.875 311 G HN 0.270 nan 8.290 nan 0.000 0.579 312 Y N -1.319 119.075 120.300 0.157 0.000 2.705 312 Y HA 0.837 5.387 4.550 0.000 0.000 0.332 312 Y C -0.503 175.556 175.900 0.266 0.000 1.221 312 Y CA -1.140 57.117 58.100 0.261 0.000 1.059 312 Y CB 0.936 39.599 38.460 0.338 0.000 1.298 312 Y HN 0.968 nan 8.280 nan 0.000 0.459 313 N N -0.808 118.149 118.700 0.428 0.000 2.653 313 N HA 0.374 5.114 4.740 0.000 0.000 0.294 313 N C -0.346 175.283 175.510 0.198 0.000 1.305 313 N CA -1.062 52.090 53.050 0.171 0.000 0.827 313 N CB 1.475 39.932 38.487 -0.050 0.000 1.415 313 N HN 0.720 nan 8.380 nan 0.000 0.546 314 K N -0.609 119.835 120.400 0.074 0.000 2.152 314 K HA -0.061 4.259 4.320 0.000 0.000 0.206 314 K C 1.593 178.227 176.600 0.057 0.000 1.048 314 K CA 1.714 58.032 56.287 0.051 0.000 0.933 314 K CB -0.402 32.103 32.500 0.009 0.000 0.721 314 K HN 0.626 nan 8.250 nan 0.000 0.447 315 A N 0.300 123.154 122.820 0.058 0.000 2.067 315 A HA 0.040 4.360 4.320 0.000 0.000 0.219 315 A C 1.695 179.347 177.584 0.112 0.000 1.158 315 A CA 1.392 53.467 52.037 0.065 0.000 0.661 315 A CB -0.480 18.544 19.000 0.040 0.000 0.801 315 A HN 0.459 nan 8.150 nan 0.000 0.452 316 G N -2.170 106.736 108.800 0.177 0.000 2.176 316 G HA2 -0.186 3.774 3.960 0.000 0.000 0.232 316 G HA3 -0.186 3.774 3.960 0.000 0.000 0.232 316 G C 0.142 175.180 174.900 0.230 0.000 0.986 316 G CA 0.162 45.410 45.100 0.247 0.000 0.643 316 G HN 0.428 nan 8.290 nan 0.000 0.522 317 L N 0.513 121.868 121.223 0.219 0.000 2.472 317 L HA 0.629 4.969 4.340 0.000 0.000 0.260 317 L C 1.067 178.122 176.870 0.308 0.000 1.209 317 L CA -0.595 54.384 54.840 0.231 0.000 0.817 317 L CB 1.151 43.345 42.059 0.225 0.000 1.106 317 L HN 0.323 nan 8.230 nan 0.000 0.479 318 V N -1.747 118.304 119.914 0.229 0.000 2.604 318 V HA 0.487 4.607 4.120 0.000 0.000 0.305 318 V C -0.052 175.986 176.094 -0.094 0.000 1.043 318 V CA -0.781 61.589 62.300 0.117 0.000 0.888 318 V CB 1.560 33.379 31.823 -0.006 0.000 0.995 318 V HN 0.741 nan 8.190 nan 0.000 0.429 319 S N 3.192 118.648 115.700 -0.408 0.000 2.510 319 S HA 0.546 5.016 4.470 0.000 0.000 0.279 319 S C -0.358 173.979 174.600 -0.440 0.000 1.284 319 S CA -0.171 57.570 58.200 -0.765 0.000 1.059 319 S CB 0.374 63.045 63.200 -0.882 0.000 0.901 319 S HN 0.970 nan 8.310 nan 0.000 0.491 320 V N 5.644 125.306 119.914 -0.421 0.000 2.680 320 V HA 0.499 4.619 4.120 0.000 0.000 0.309 320 V C -0.185 175.538 176.094 -0.619 0.000 1.052 320 V CA -1.051 60.889 62.300 -0.600 0.000 0.908 320 V CB 2.050 33.250 31.823 -1.038 0.000 1.001 320 V HN 0.926 nan 8.190 nan 0.000 0.431 321 N N 2.631 120.997 118.700 -0.556 0.000 2.626 321 N HA 0.210 4.950 4.740 0.000 0.000 0.249 321 N C 0.054 175.366 175.510 -0.330 0.000 1.021 321 N CA -0.445 52.388 53.050 -0.362 0.000 0.886 321 N CB 1.067 39.418 38.487 -0.227 0.000 1.149 321 N HN 0.725 nan 8.380 nan 0.000 0.517 322 W N 2.493 123.693 121.300 -0.168 0.000 2.595 322 W HA 0.204 4.864 4.660 0.000 0.000 0.257 322 W C 1.608 177.890 176.519 -0.394 0.000 1.267 322 W CA 0.312 57.433 57.345 -0.373 0.000 1.300 322 W CB 0.213 29.213 29.460 -0.765 0.000 1.120 322 W HN 0.724 nan 8.180 nan 0.000 0.618 323 G N -0.395 108.385 108.800 -0.033 0.000 2.289 323 G HA2 -0.259 3.701 3.960 0.000 0.000 0.280 323 G HA3 -0.259 3.701 3.960 0.000 0.000 0.280 323 G C -0.485 174.430 174.900 0.025 0.000 1.089 323 G CA -0.320 44.768 45.100 -0.019 0.000 0.939 323 G HN 0.268 nan 8.290 nan 0.000 0.499 324 W N 0.975 122.403 121.300 0.214 0.000 1.602 324 W HA 0.378 5.038 4.660 0.000 0.000 0.294 324 W C 0.735 177.342 176.519 0.148 0.000 0.838 324 W CA -1.359 56.080 57.345 0.157 0.000 2.320 324 W CB -1.027 28.516 29.460 0.139 0.000 2.318 324 W HN 0.491 nan 8.180 nan 0.000 0.467 325 N N 0.295 119.186 118.700 0.318 0.000 2.721 325 N HA -0.216 4.524 4.740 0.000 0.000 0.249 325 N C 1.131 176.807 175.510 0.277 0.000 1.072 325 N CA 1.547 54.776 53.050 0.297 0.000 0.710 325 N CB -1.319 37.352 38.487 0.306 0.000 0.993 325 N HN 0.565 nan 8.380 nan 0.000 0.547 326 G N -0.419 108.539 108.800 0.263 0.000 2.179 326 G HA2 -0.291 3.670 3.960 0.000 0.000 0.257 326 G HA3 -0.291 3.670 3.960 0.000 0.000 0.257 326 G C -0.344 174.719 174.900 0.272 0.000 1.010 326 G CA 0.571 45.810 45.100 0.232 0.000 0.736 326 G HN 0.548 nan 8.290 nan 0.000 0.513 327 D N -0.430 120.176 120.400 0.344 0.000 2.255 327 D HA 0.428 5.068 4.640 0.000 0.000 0.249 327 D C 1.580 178.117 176.300 0.395 0.000 1.078 327 D CA 0.517 54.703 54.000 0.311 0.000 0.896 327 D CB 1.476 42.430 40.800 0.257 0.000 1.194 327 D HN 1.145 nan 8.370 nan 0.000 0.429 328 V N -1.040 119.059 119.914 0.309 0.000 3.078 328 V HA -0.322 3.798 4.120 0.000 0.000 0.168 328 V C -0.222 176.261 176.094 0.648 0.000 0.466 328 V CA 1.093 63.617 62.300 0.375 0.000 1.138 328 V CB -2.260 29.718 31.823 0.259 0.000 1.308 328 V HN 0.463 nan 8.190 nan 0.000 1.101 329 D N 1.057 121.781 120.400 0.539 0.000 2.368 329 D HA 0.677 5.317 4.640 0.000 0.000 0.240 329 D C 0.737 177.237 176.300 0.333 0.000 1.169 329 D CA 1.624 55.889 54.000 0.442 0.000 0.906 329 D CB 1.238 42.160 40.800 0.205 0.000 1.187 329 D HN 1.302 nan 8.370 nan 0.000 0.435 330 G N -0.458 108.463 108.800 0.202 0.000 2.352 330 G HA2 0.071 4.031 3.960 0.000 0.000 0.283 330 G HA3 0.071 4.031 3.960 0.000 0.000 0.283 330 G C -1.740 173.115 174.900 -0.074 0.000 1.308 330 G CA -1.045 44.086 45.100 0.051 0.000 0.892 330 G HN 0.312 nan 8.290 nan 0.000 0.504 331 Y N 0.089 120.315 120.300 -0.124 0.000 2.336 331 Y HA 0.658 5.208 4.550 0.000 0.000 0.335 331 Y C 0.068 175.849 175.900 -0.198 0.000 1.046 331 Y CA 0.281 58.332 58.100 -0.081 0.000 1.198 331 Y CB 1.148 39.576 38.460 -0.053 0.000 1.182 331 Y HN 0.508 nan 8.280 nan 0.000 0.502 332 Y N 0.778 121.165 120.300 0.144 0.000 2.609 332 Y HA 0.394 4.944 4.550 0.000 0.000 0.342 332 Y C -0.511 175.457 175.900 0.114 0.000 1.058 332 Y CA -1.716 56.468 58.100 0.140 0.000 1.055 332 Y CB 1.737 40.295 38.460 0.164 0.000 1.292 332 Y HN 0.324 nan 8.280 nan 0.000 0.476 333 K N 1.995 122.577 120.400 0.303 0.000 2.276 333 K HA 0.237 4.557 4.320 0.000 0.000 0.285 333 K C 0.800 177.504 176.600 0.172 0.000 1.062 333 K CA -0.074 56.330 56.287 0.195 0.000 0.918 333 K CB 1.082 33.678 32.500 0.161 0.000 1.055 333 K HN 0.667 nan 8.250 nan 0.000 0.477 334 I N 2.614 123.254 120.570 0.117 0.000 2.454 334 I HA -0.292 3.879 4.170 0.000 0.000 0.254 334 I C 0.641 176.837 176.117 0.132 0.000 1.156 334 I CA 1.599 62.950 61.300 0.085 0.000 1.433 334 I CB 0.198 38.222 38.000 0.041 0.000 1.082 334 I HN 0.653 nan 8.210 nan 0.000 0.432 335 D N -0.021 120.454 120.400 0.125 0.000 2.194 335 D HA -0.104 4.536 4.640 0.000 0.000 0.204 335 D C 2.050 178.428 176.300 0.130 0.000 0.964 335 D CA 0.850 54.921 54.000 0.118 0.000 0.846 335 D CB 0.086 40.940 40.800 0.090 0.000 0.962 335 D HN 0.238 nan 8.370 nan 0.000 0.490 336 L N -0.286 121.022 121.223 0.141 0.000 2.116 336 L HA 0.176 4.517 4.340 0.000 0.000 0.200 336 L C 0.669 177.634 176.870 0.158 0.000 1.084 336 L CA 0.479 55.400 54.840 0.134 0.000 0.766 336 L CB -0.702 41.443 42.059 0.142 0.000 0.930 336 L HN 0.112 nan 8.230 nan 0.000 0.453 337 L N 2.665 124.011 121.223 0.204 0.000 3.826 337 L HA -0.223 4.117 4.340 0.000 0.000 0.566 337 L C -0.442 176.476 176.870 0.081 0.000 1.217 337 L CA 0.031 55.014 54.840 0.239 0.000 0.823 337 L CB -1.667 40.608 42.059 0.360 0.000 1.381 337 L HN 0.631 nan 8.230 nan 0.000 0.825 338 N N 0.273 118.944 118.700 -0.048 0.000 2.844 338 N HA 0.379 5.119 4.740 0.000 0.000 0.268 338 N C -2.794 172.617 175.510 -0.165 0.000 1.574 338 N CA -2.038 50.936 53.050 -0.126 0.000 0.838 338 N CB 0.774 39.264 38.487 0.005 0.000 1.177 338 N HN 0.066 nan 8.380 nan 0.000 0.495 339 P HA 0.150 nan 4.420 nan 0.000 0.261 339 P C 1.031 178.231 177.300 -0.167 0.000 1.203 339 P CA 0.645 63.514 63.100 -0.385 0.000 0.767 339 P CB 0.223 31.405 31.700 -0.864 0.000 0.785 340 G N 4.171 112.987 108.800 0.027 0.000 2.361 340 G HA2 -0.357 3.603 3.960 0.000 0.000 0.294 340 G HA3 -0.357 3.603 3.960 0.000 0.000 0.294 340 G C 0.549 175.384 174.900 -0.107 0.000 1.004 340 G CA 0.269 45.352 45.100 -0.028 0.000 0.870 340 G HN 0.608 nan 8.290 nan 0.000 0.510 341 N N -2.162 116.479 118.700 -0.098 0.000 2.710 341 N HA -0.239 4.501 4.740 0.000 0.000 0.249 341 N C 1.430 176.802 175.510 -0.230 0.000 1.059 341 N CA 1.850 54.821 53.050 -0.132 0.000 0.720 341 N CB -1.005 37.436 38.487 -0.077 0.000 0.983 341 N HN 0.735 nan 8.380 nan 0.000 0.544 342 M N -1.849 117.520 119.600 -0.386 0.000 2.257 342 M HA 0.025 4.505 4.480 0.000 0.000 0.260 342 M C 0.530 176.442 176.300 -0.646 0.000 1.102 342 M CA 1.257 56.176 55.300 -0.635 0.000 1.169 342 M CB 0.062 32.060 32.600 -1.004 0.000 1.323 342 M HN 0.131 nan 8.290 nan 0.000 0.447 343 Y N -1.352 118.770 120.300 -0.296 0.000 2.675 343 Y HA 0.578 5.128 4.550 0.000 0.000 0.328 343 Y C -0.099 175.470 175.900 -0.552 0.000 1.092 343 Y CA -1.282 56.546 58.100 -0.453 0.000 1.190 343 Y CB 1.630 39.728 38.460 -0.603 0.000 1.350 343 Y HN -0.088 nan 8.280 nan 0.000 0.525 344 S N 0.760 116.129 115.700 -0.552 0.000 2.545 344 S HA 0.406 4.876 4.470 0.000 0.000 0.259 344 S C -1.873 172.484 174.600 -0.405 0.000 1.092 344 S CA -0.654 57.293 58.200 -0.421 0.000 1.054 344 S CB -0.292 62.808 63.200 -0.166 0.000 1.146 344 S HN 0.503 nan 8.310 nan 0.000 0.447 345 F N 3.796 123.802 119.950 0.094 0.000 2.351 345 F HA 0.322 4.849 4.527 0.000 0.000 0.362 345 F C 1.547 177.451 175.800 0.174 0.000 1.131 345 F CA -0.440 57.654 58.000 0.158 0.000 1.187 345 F CB 1.126 40.272 39.000 0.243 0.000 1.434 345 F HN 0.515 nan 8.300 nan 0.000 0.553 346 T N 0.039 114.739 114.554 0.243 0.000 3.071 346 T HA 0.261 4.611 4.350 0.000 0.000 0.239 346 T C 1.067 175.856 174.700 0.148 0.000 0.997 346 T CA 0.157 62.361 62.100 0.174 0.000 1.134 346 T CB 0.106 69.033 68.868 0.098 0.000 0.928 346 T HN 0.397 nan 8.240 nan 0.000 0.453 347 A N 1.568 124.470 122.820 0.138 0.000 2.351 347 A HA 0.465 4.785 4.320 0.000 0.000 0.257 347 A C 0.299 177.941 177.584 0.096 0.000 1.087 347 A CA -0.372 51.721 52.037 0.092 0.000 0.798 347 A CB -0.249 18.800 19.000 0.081 0.000 1.033 347 A HN 0.515 nan 8.150 nan 0.000 0.488 348 E N -0.140 120.081 120.200 0.035 0.000 2.297 348 E HA -0.205 4.145 4.350 0.000 0.000 0.228 348 E C -0.386 176.214 176.600 -0.001 0.000 1.213 348 E CA 0.716 57.124 56.400 0.014 0.000 0.712 348 E CB -1.462 28.268 29.700 0.051 0.000 1.202 348 E HN 0.782 nan 8.360 nan 0.000 0.376 349 Q N 1.009 120.777 119.800 -0.053 0.000 2.373 349 Q HA 0.262 4.603 4.340 0.000 0.000 0.255 349 Q C 0.034 175.847 176.000 -0.312 0.000 0.980 349 Q CA 0.583 56.327 55.803 -0.098 0.000 0.882 349 Q CB 0.696 29.436 28.738 0.003 0.000 1.249 349 Q HN 0.273 nan 8.270 nan 0.000 0.438 350 D N 0.312 120.458 120.400 -0.423 0.000 2.653 350 D HA 0.521 5.161 4.640 0.000 0.000 0.258 350 D C -0.911 175.076 176.300 -0.522 0.000 1.252 350 D CA -0.799 52.977 54.000 -0.373 0.000 0.777 350 D CB 0.775 41.486 40.800 -0.148 0.000 1.339 350 D HN 0.539 nan 8.370 nan 0.000 0.422 351 M N -1.272 118.103 119.600 -0.375 0.000 2.622 351 M HA 0.753 5.233 4.480 0.000 0.000 0.276 351 M C -1.868 174.304 176.300 -0.212 0.000 1.265 351 M CA -1.125 53.974 55.300 -0.335 0.000 0.850 351 M CB 2.511 34.894 32.600 -0.361 0.000 1.720 351 M HN 0.159 nan 8.290 nan 0.000 0.465 352 V N 2.693 122.527 119.914 -0.133 0.000 2.293 352 V HA 0.503 4.623 4.120 0.000 0.000 0.275 352 V C -0.121 175.891 176.094 -0.137 0.000 1.021 352 V CA -0.578 61.672 62.300 -0.085 0.000 0.815 352 V CB 0.772 32.568 31.823 -0.045 0.000 1.025 352 V HN 0.943 nan 8.190 nan 0.000 0.448 353 R N 2.898 123.313 120.500 -0.142 0.000 2.541 353 R HA 0.811 5.151 4.340 0.000 0.000 0.254 353 R C 0.858 177.076 176.300 -0.137 0.000 1.130 353 R CA 0.108 56.134 56.100 -0.124 0.000 1.152 353 R CB 0.565 30.791 30.300 -0.122 0.000 1.222 353 R HN 0.889 nan 8.270 nan 0.000 0.579 354 G N -0.764 107.966 108.800 -0.116 0.000 2.137 354 G HA2 -0.200 3.760 3.960 0.000 0.000 0.237 354 G HA3 -0.200 3.760 3.960 0.000 0.000 0.237 354 G C -0.545 173.833 174.900 -0.870 0.000 1.002 354 G CA 0.050 44.944 45.100 -0.343 0.000 0.702 354 G HN 0.408 nan 8.290 nan 0.000 0.515 355 V N 1.274 120.732 119.914 -0.760 0.000 2.313 355 V HA 0.787 4.907 4.120 0.000 0.000 0.278 355 V C -0.000 175.616 176.094 -0.796 0.000 1.017 355 V CA -0.130 61.687 62.300 -0.805 0.000 0.823 355 V CB 0.068 31.548 31.823 -0.571 0.000 1.010 355 V HN 0.846 nan 8.190 nan 0.000 0.443 356 Y N 2.052 122.015 120.300 -0.563 0.000 2.851 356 Y HA 0.698 5.248 4.550 0.000 0.000 0.359 356 Y C 0.342 175.774 175.900 -0.781 0.000 1.231 356 Y CA -0.915 56.377 58.100 -1.347 0.000 1.106 356 Y CB 0.212 37.979 38.460 -1.155 0.000 1.409 356 Y HN 0.636 nan 8.280 nan 0.000 0.454 357 G N 0.000 108.340 108.800 -0.767 0.000 5.446 357 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 357 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 357 G CA 0.000 44.560 45.100 -0.899 0.000 0.502 357 G HN 0.000 nan 8.290 nan 0.000 0.925