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 2ogu_1_A DATA FIRST_RESID 116 DATA SEQUENCE RHVVICGWSE STLECLRELR GSEVFVLAED ENVRKKVLRS GANFVHGDPT DATA SEQUENCE RVSDLEKANV RGARAVIVDL ESDSETIHCI LGIRKIDESV RIIAEAERYE DATA SEQUENCE NIEQLRMAGA DQVISPFVIS GRLMSRSIDD GYEAMFVQDV LAEESTRRMV DATA SEQUENCE EVPIPEGSKL EGVSVLDADI HDVTGVIIIG VGRGDELIID PPRDYSFRAG DATA SEQUENCE DIILGIGKPE EIERLKNYIS A 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 116 R HA 0.000 nan 4.340 nan 0.000 0.208 116 R C 0.000 176.393 176.300 0.156 0.000 0.893 116 R CA 0.000 56.143 56.100 0.072 0.000 0.921 116 R CB 0.000 30.338 30.300 0.064 0.000 0.687 117 H N -1.363 117.751 119.070 0.073 0.000 2.974 117 H HA 0.669 5.224 4.556 -0.001 0.000 0.366 117 H C -1.571 173.826 175.328 0.115 0.000 1.155 117 H CA -1.152 54.962 56.048 0.110 0.000 1.186 117 H CB 1.707 31.587 29.762 0.195 0.000 1.799 117 H HN -0.009 nan 8.280 nan 0.000 0.541 118 V N 2.628 122.642 119.914 0.165 0.000 2.547 118 V HA 0.401 4.520 4.120 -0.002 0.000 0.299 118 V C -0.101 176.116 176.094 0.204 0.000 1.040 118 V CA -0.830 61.526 62.300 0.094 0.000 0.913 118 V CB 1.668 33.524 31.823 0.055 0.000 0.992 118 V HN 0.608 nan 8.190 nan 0.000 0.449 119 V N 5.588 125.594 119.914 0.153 0.000 2.482 119 V HA 0.475 4.593 4.120 -0.002 0.000 0.295 119 V C -0.278 175.886 176.094 0.115 0.000 1.026 119 V CA -0.348 62.068 62.300 0.193 0.000 0.856 119 V CB 1.695 33.644 31.823 0.210 0.000 1.001 119 V HN 0.680 nan 8.190 nan 0.000 0.424 120 I N 4.472 125.114 120.570 0.120 0.000 2.396 120 I HA 0.478 4.646 4.170 -0.002 0.000 0.292 120 I C 0.127 176.306 176.117 0.104 0.000 0.999 120 I CA -0.348 61.008 61.300 0.094 0.000 1.310 120 I CB 1.187 39.244 38.000 0.095 0.000 1.404 120 I HN 0.735 nan 8.210 nan 0.000 0.496 121 C N 3.314 122.661 119.300 0.078 0.000 2.344 121 C HA 0.956 5.415 4.460 -0.002 0.000 0.326 121 C C 0.069 175.109 174.990 0.082 0.000 1.201 121 C CA -0.618 58.445 59.018 0.075 0.000 1.410 121 C CB -0.120 27.643 27.740 0.039 0.000 2.070 121 C HN 1.243 nan 8.230 nan 0.000 0.445 122 G N 2.910 111.789 108.800 0.132 0.000 2.627 122 G HA2 0.163 4.122 3.960 -0.002 0.000 0.680 122 G HA3 0.163 4.122 3.960 -0.002 0.000 0.680 122 G C -1.094 173.948 174.900 0.235 0.000 1.341 122 G CA -0.480 44.716 45.100 0.160 0.000 0.835 122 G HN 1.271 nan 8.290 nan 0.000 0.643 123 W N 1.884 123.230 121.300 0.076 0.000 2.359 123 W HA 0.783 5.443 4.660 0.001 0.000 0.344 123 W C -0.099 176.454 176.519 0.057 0.000 1.170 123 W CA -0.143 57.248 57.345 0.076 0.000 1.296 123 W CB 2.069 31.583 29.460 0.091 0.000 1.197 123 W HN 0.954 nan 8.180 nan 0.000 0.618 124 S N 1.682 116.850 115.700 -0.887 0.000 2.558 124 S HA 0.035 4.504 4.470 -0.002 0.000 0.277 124 S C 0.097 174.230 174.600 -0.779 0.000 1.143 124 S CA -0.548 57.317 58.200 -0.557 0.000 0.865 124 S CB 1.651 64.638 63.200 -0.356 0.000 1.102 124 S HN 0.559 nan 8.310 nan 0.000 0.454 125 E N 1.064 121.065 120.200 -0.332 0.000 2.401 125 E HA -0.058 4.291 4.350 -0.002 0.000 0.199 125 E C 1.165 177.621 176.600 -0.241 0.000 1.023 125 E CA 1.240 57.515 56.400 -0.208 0.000 0.859 125 E CB 0.152 29.811 29.700 -0.067 0.000 0.780 125 E HN 0.478 nan 8.360 nan 0.000 0.523 126 S N -2.086 113.441 115.700 -0.288 0.000 2.588 126 S HA 0.173 4.642 4.470 -0.002 0.000 0.245 126 S C 0.990 175.411 174.600 -0.297 0.000 1.021 126 S CA -0.286 57.780 58.200 -0.224 0.000 1.006 126 S CB 0.623 63.739 63.200 -0.141 0.000 0.830 126 S HN -0.008 nan 8.310 nan 0.000 0.468 127 T N 2.076 116.305 114.554 -0.541 0.000 3.004 127 T HA 0.156 4.505 4.350 -0.002 0.000 0.243 127 T C 1.687 176.173 174.700 -0.357 0.000 1.020 127 T CA 0.643 62.419 62.100 -0.540 0.000 1.145 127 T CB -0.484 67.802 68.868 -0.970 0.000 0.876 127 T HN 0.390 nan 8.240 nan 0.000 0.449 128 L N 1.550 122.530 121.223 -0.405 0.000 2.085 128 L HA -0.255 4.084 4.340 -0.002 0.000 0.218 128 L C 2.350 179.195 176.870 -0.043 0.000 1.080 128 L CA 2.108 56.919 54.840 -0.048 0.000 0.776 128 L CB -0.205 41.877 42.059 0.039 0.000 0.891 128 L HN 0.148 nan 8.230 nan 0.000 0.437 129 E N -0.958 119.186 120.200 -0.093 0.000 2.086 129 E HA -0.162 4.187 4.350 -0.002 0.000 0.190 129 E C 2.159 178.726 176.600 -0.055 0.000 0.975 129 E CA 1.331 57.694 56.400 -0.060 0.000 0.813 129 E CB -0.720 28.941 29.700 -0.065 0.000 0.768 129 E HN 0.610 nan 8.360 nan 0.000 0.457 130 C N 0.392 119.642 119.300 -0.083 0.000 2.388 130 C HA -0.102 4.357 4.460 -0.002 0.000 0.277 130 C C 2.456 177.430 174.990 -0.027 0.000 1.210 130 C CA 0.994 59.977 59.018 -0.059 0.000 1.743 130 C CB -1.228 26.462 27.740 -0.083 0.000 2.047 130 C HN 0.514 nan 8.230 nan 0.000 0.458 131 L N 1.168 122.381 121.223 -0.016 0.000 2.189 131 L HA -0.134 4.205 4.340 -0.002 0.000 0.214 131 L C 2.603 179.483 176.870 0.017 0.000 1.097 131 L CA 1.738 56.592 54.840 0.024 0.000 0.764 131 L CB -1.402 40.701 42.059 0.075 0.000 0.900 131 L HN 0.505 nan 8.230 nan 0.000 0.436 132 R N 0.855 121.359 120.500 0.006 0.000 2.089 132 R HA -0.165 4.174 4.340 -0.002 0.000 0.222 132 R C 1.427 177.727 176.300 0.000 0.000 1.151 132 R CA 1.612 57.715 56.100 0.005 0.000 0.908 132 R CB -0.337 29.962 30.300 -0.001 0.000 0.813 132 R HN 0.510 nan 8.270 nan 0.000 0.440 133 E N 0.890 121.087 120.200 -0.005 0.000 2.352 133 E HA -0.075 4.274 4.350 -0.002 0.000 0.197 133 E C 0.853 177.451 176.600 -0.004 0.000 1.224 133 E CA 0.194 56.591 56.400 -0.006 0.000 1.118 133 E CB -0.096 29.599 29.700 -0.009 0.000 1.198 133 E HN 0.384 nan 8.360 nan 0.000 0.454 134 L N 0.551 121.773 121.223 -0.002 0.000 3.229 134 L HA 0.204 4.543 4.340 -0.002 0.000 0.286 134 L C 0.653 177.523 176.870 -0.001 0.000 1.239 134 L CA -0.437 54.403 54.840 0.000 0.000 1.035 134 L CB 0.551 42.611 42.059 0.003 0.000 1.408 134 L HN 0.030 nan 8.230 nan 0.000 0.593 135 R N 1.133 121.631 120.500 -0.002 0.000 3.688 135 R HA 0.170 4.509 4.340 -0.002 0.000 0.194 135 R C 0.230 176.527 176.300 -0.005 0.000 1.677 135 R CA 0.146 56.242 56.100 -0.007 0.000 1.351 135 R CB -0.415 29.882 30.300 -0.006 0.000 1.338 135 R HN 0.286 nan 8.270 nan 0.000 0.731 136 G N -0.195 108.603 108.800 -0.003 0.000 2.532 136 G HA2 0.059 4.017 3.960 -0.002 0.000 0.291 136 G HA3 0.059 4.017 3.960 -0.002 0.000 0.291 136 G C 0.812 175.713 174.900 0.002 0.000 1.349 136 G CA -0.474 44.629 45.100 0.005 0.000 1.038 136 G HN 0.397 nan 8.290 nan 0.000 0.518 137 S N -0.501 115.211 115.700 0.020 0.000 2.378 137 S HA -0.113 4.356 4.470 -0.002 0.000 0.229 137 S C 0.711 175.311 174.600 0.001 0.000 1.052 137 S CA 1.887 60.102 58.200 0.025 0.000 1.084 137 S CB -0.215 63.021 63.200 0.059 0.000 0.950 137 S HN 0.584 nan 8.310 nan 0.000 0.440 138 E N -1.013 119.191 120.200 0.005 0.000 2.321 138 E HA 0.463 4.812 4.350 -0.002 0.000 0.281 138 E C -1.867 174.644 176.600 -0.147 0.000 0.910 138 E CA -0.296 56.027 56.400 -0.129 0.000 0.770 138 E CB 2.386 32.040 29.700 -0.076 0.000 1.225 138 E HN -0.066 nan 8.360 nan 0.000 0.417 139 V N 3.858 123.572 119.914 -0.333 0.000 2.444 139 V HA 0.512 4.631 4.120 -0.002 0.000 0.294 139 V C -0.968 174.911 176.094 -0.358 0.000 1.022 139 V CA -0.662 61.523 62.300 -0.192 0.000 0.850 139 V CB 0.603 32.383 31.823 -0.072 0.000 0.992 139 V HN 0.533 nan 8.190 nan 0.000 0.426 140 F N 3.322 123.329 119.950 0.096 0.000 2.469 140 F HA 0.736 5.260 4.527 -0.004 0.000 0.332 140 F C -0.018 175.829 175.800 0.078 0.000 1.103 140 F CA -0.942 57.104 58.000 0.077 0.000 0.979 140 F CB 2.204 41.238 39.000 0.057 0.000 1.137 140 F HN 0.197 nan 8.300 nan 0.000 0.463 141 V N 4.434 124.500 119.914 0.252 0.000 2.487 141 V HA 0.439 4.557 4.120 -0.002 0.000 0.298 141 V C -1.006 175.123 176.094 0.057 0.000 1.028 141 V CA -0.758 61.663 62.300 0.200 0.000 0.860 141 V CB 1.765 33.776 31.823 0.312 0.000 0.991 141 V HN 0.511 nan 8.190 nan 0.000 0.427 142 L N 4.788 126.037 121.223 0.043 0.000 2.305 142 L HA 0.972 5.311 4.340 -0.002 0.000 0.284 142 L C -0.053 176.824 176.870 0.012 0.000 1.013 142 L CA -0.203 54.599 54.840 -0.065 0.000 0.819 142 L CB 0.870 42.899 42.059 -0.050 0.000 1.227 142 L HN 0.901 nan 8.230 nan 0.000 0.417 143 A N 3.904 126.711 122.820 -0.022 0.000 2.606 143 A HA 0.608 4.927 4.320 -0.002 0.000 0.293 143 A C 0.197 177.855 177.584 0.124 0.000 1.082 143 A CA -0.413 51.699 52.037 0.125 0.000 0.685 143 A CB 1.062 20.240 19.000 0.297 0.000 1.284 143 A HN 0.760 nan 8.150 nan 0.000 0.408 144 E N 0.456 120.736 120.200 0.134 0.000 2.042 144 E HA -0.056 4.292 4.350 -0.002 0.000 0.189 144 E C -0.404 176.357 176.600 0.269 0.000 0.974 144 E CA 0.626 57.111 56.400 0.142 0.000 0.806 144 E CB -0.056 29.688 29.700 0.073 0.000 0.769 144 E HN 0.815 nan 8.360 nan 0.000 0.451 145 D N 2.381 122.892 120.400 0.186 0.000 2.449 145 D HA -0.125 4.513 4.640 -0.002 0.000 0.278 145 D C 0.601 176.953 176.300 0.087 0.000 1.417 145 D CA 0.285 54.354 54.000 0.114 0.000 1.192 145 D CB 0.687 41.523 40.800 0.060 0.000 1.129 145 D HN 0.124 nan 8.370 nan 0.000 0.539 146 E N 2.721 122.970 120.200 0.082 0.000 2.233 146 E HA -0.292 4.057 4.350 -0.002 0.000 0.199 146 E C 1.372 177.828 176.600 -0.241 0.000 1.004 146 E CA 1.166 57.526 56.400 -0.067 0.000 0.819 146 E CB -0.179 29.412 29.700 -0.181 0.000 0.738 146 E HN 0.444 nan 8.360 nan 0.000 0.478 147 N N -0.611 117.975 118.700 -0.190 0.000 2.247 147 N HA -0.189 4.549 4.740 -0.002 0.000 0.189 147 N C 1.384 176.667 175.510 -0.378 0.000 1.009 147 N CA 1.542 54.450 53.050 -0.237 0.000 0.872 147 N CB 0.061 38.447 38.487 -0.168 0.000 0.980 147 N HN 0.158 nan 8.380 nan 0.000 0.436 148 V N 0.734 120.331 119.914 -0.529 0.000 2.719 148 V HA -0.131 3.988 4.120 -0.002 0.000 0.252 148 V C 2.133 177.770 176.094 -0.761 0.000 1.065 148 V CA 0.747 62.581 62.300 -0.776 0.000 1.086 148 V CB -0.393 30.774 31.823 -1.093 0.000 0.700 148 V HN 0.235 nan 8.190 nan 0.000 0.467 149 R N 2.314 122.213 120.500 -1.002 0.000 2.288 149 R HA -0.384 3.954 4.340 -0.002 0.000 0.239 149 R C 2.216 178.191 176.300 -0.543 0.000 1.109 149 R CA 3.097 58.564 56.100 -1.055 0.000 0.896 149 R CB -0.798 29.075 30.300 -0.712 0.000 0.967 149 R HN 0.684 nan 8.270 nan 0.000 0.420 150 K N -0.274 119.903 120.400 -0.371 0.000 2.020 150 K HA -0.202 4.116 4.320 -0.002 0.000 0.212 150 K C 2.113 178.603 176.600 -0.183 0.000 1.050 150 K CA 2.056 58.209 56.287 -0.224 0.000 0.929 150 K CB -0.326 32.071 32.500 -0.172 0.000 0.714 150 K HN 0.241 nan 8.250 nan 0.000 0.443 151 K N 0.769 121.036 120.400 -0.221 0.000 2.009 151 K HA -0.093 4.226 4.320 -0.002 0.000 0.210 151 K C 2.146 178.719 176.600 -0.044 0.000 1.049 151 K CA 1.653 57.867 56.287 -0.123 0.000 0.929 151 K CB -0.325 32.085 32.500 -0.150 0.000 0.714 151 K HN 0.021 nan 8.250 nan 0.000 0.440 152 V N 1.588 121.449 119.914 -0.089 0.000 2.287 152 V HA -0.274 3.844 4.120 -0.002 0.000 0.248 152 V C 2.160 178.283 176.094 0.047 0.000 1.053 152 V CA 1.747 64.087 62.300 0.066 0.000 1.027 152 V CB -0.367 31.541 31.823 0.142 0.000 0.646 152 V HN 0.293 nan 8.190 nan 0.000 0.447 153 L N -0.859 120.358 121.223 -0.010 0.000 2.027 153 L HA -0.099 4.240 4.340 -0.002 0.000 0.206 153 L C 2.412 179.279 176.870 -0.006 0.000 1.074 153 L CA 1.186 56.026 54.840 -0.000 0.000 0.745 153 L CB -0.673 41.373 42.059 -0.020 0.000 0.898 153 L HN 0.149 nan 8.230 nan 0.000 0.433 154 R N 0.029 120.516 120.500 -0.021 0.000 2.425 154 R HA -0.089 4.250 4.340 -0.002 0.000 0.206 154 R C 1.197 177.502 176.300 0.008 0.000 1.117 154 R CA 0.546 56.639 56.100 -0.012 0.000 1.098 154 R CB -0.458 29.829 30.300 -0.021 0.000 0.843 154 R HN 0.206 nan 8.270 nan 0.000 0.480 155 S N -1.806 113.905 115.700 0.018 0.000 3.021 155 S HA 0.271 4.739 4.470 -0.002 0.000 0.252 155 S C 0.970 175.579 174.600 0.016 0.000 0.996 155 S CA 0.428 58.644 58.200 0.027 0.000 1.084 155 S CB 0.382 63.616 63.200 0.056 0.000 1.021 155 S HN 0.521 nan 8.310 nan 0.000 0.566 156 G N 1.872 110.674 108.800 0.004 0.000 2.708 156 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.229 156 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.229 156 G C 0.752 175.636 174.900 -0.026 0.000 1.236 156 G CA 0.086 45.179 45.100 -0.010 0.000 0.749 156 G HN 1.469 nan 8.290 nan 0.000 0.515 157 A N 0.627 123.433 122.820 -0.023 0.000 2.433 157 A HA 0.472 4.791 4.320 -0.002 0.000 0.250 157 A C 0.509 178.068 177.584 -0.042 0.000 1.113 157 A CA 0.834 52.833 52.037 -0.062 0.000 0.794 157 A CB 0.017 19.007 19.000 -0.018 0.000 1.067 157 A HN 0.682 nan 8.150 nan 0.000 0.510 158 N N -0.478 118.155 118.700 -0.111 0.000 2.400 158 N HA 0.433 5.172 4.740 -0.002 0.000 0.288 158 N C -1.566 174.076 175.510 0.220 0.000 1.024 158 N CA -0.092 52.966 53.050 0.013 0.000 0.894 158 N CB 1.720 40.123 38.487 -0.139 0.000 1.173 158 N HN 0.533 nan 8.380 nan 0.000 0.487 159 F N 2.389 122.403 119.950 0.107 0.000 2.420 159 F HA 0.465 4.990 4.527 -0.003 0.000 0.342 159 F C -0.516 175.372 175.800 0.146 0.000 1.113 159 F CA -0.711 57.358 58.000 0.116 0.000 1.059 159 F CB 1.085 40.115 39.000 0.051 0.000 1.128 159 F HN 0.090 nan 8.300 nan 0.000 0.475 160 V N 7.110 126.640 119.914 -0.639 0.000 2.525 160 V HA 0.262 4.381 4.120 -0.002 0.000 0.299 160 V C -1.175 174.449 176.094 -0.783 0.000 1.034 160 V CA -0.499 61.490 62.300 -0.517 0.000 0.863 160 V CB 1.246 32.958 31.823 -0.184 0.000 0.999 160 V HN 0.866 nan 8.190 nan 0.000 0.423 161 H N 6.002 124.696 119.070 -0.626 0.000 2.652 161 H HA 0.706 5.261 4.556 -0.001 0.000 0.298 161 H C -0.032 175.196 175.328 -0.166 0.000 1.076 161 H CA 0.599 56.426 56.048 -0.368 0.000 1.360 161 H CB 1.295 31.064 29.762 0.012 0.000 1.421 161 H HN 0.969 nan 8.280 nan 0.000 0.464 162 G N 3.773 112.305 108.800 -0.447 0.000 2.325 162 G HA2 -0.038 3.921 3.960 -0.002 0.000 0.295 162 G HA3 -0.038 3.921 3.960 -0.002 0.000 0.295 162 G C -1.711 173.058 174.900 -0.218 0.000 1.274 162 G CA -0.763 44.102 45.100 -0.392 0.000 0.857 162 G HN 0.537 nan 8.290 nan 0.000 0.499 163 D N 0.889 121.188 120.400 -0.168 0.000 2.373 163 D HA 0.464 5.102 4.640 -0.002 0.000 0.227 163 D C -1.245 174.988 176.300 -0.111 0.000 1.091 163 D CA -2.136 51.795 54.000 -0.115 0.000 0.840 163 D CB 2.087 42.822 40.800 -0.109 0.000 1.060 163 D HN 0.030 nan 8.370 nan 0.000 0.502 164 P HA -0.064 nan 4.420 nan 0.000 0.242 164 P C 0.768 177.997 177.300 -0.119 0.000 1.198 164 P CA 0.718 63.772 63.100 -0.076 0.000 0.756 164 P CB 0.020 31.702 31.700 -0.031 0.000 0.911 165 T N -4.731 109.710 114.554 -0.189 0.000 2.990 165 T HA 0.166 4.515 4.350 -0.002 0.000 0.249 165 T C 1.063 175.568 174.700 -0.326 0.000 1.039 165 T CA -0.203 61.672 62.100 -0.376 0.000 1.036 165 T CB -0.103 68.391 68.868 -0.623 0.000 0.994 165 T HN -0.043 nan 8.240 nan 0.000 0.489 166 R N 1.954 122.339 120.500 -0.192 0.000 2.370 166 R HA 0.312 4.651 4.340 -0.002 0.000 0.309 166 R C 1.595 177.843 176.300 -0.087 0.000 1.059 166 R CA -0.187 55.841 56.100 -0.120 0.000 0.981 166 R CB 0.825 31.067 30.300 -0.097 0.000 0.972 166 R HN 0.185 nan 8.270 nan 0.000 0.437 167 V N 1.519 121.401 119.914 -0.054 0.000 2.231 167 V HA -0.337 3.782 4.120 -0.002 0.000 0.248 167 V C 2.210 178.278 176.094 -0.042 0.000 1.054 167 V CA 2.083 64.363 62.300 -0.034 0.000 1.015 167 V CB -1.165 30.653 31.823 -0.009 0.000 0.638 167 V HN 0.924 nan 8.190 nan 0.000 0.444 168 S N 1.404 117.079 115.700 -0.042 0.000 2.399 168 S HA -0.382 4.087 4.470 -0.002 0.000 0.235 168 S C 1.517 176.080 174.600 -0.062 0.000 1.063 168 S CA 2.312 60.484 58.200 -0.047 0.000 1.070 168 S CB -1.064 62.108 63.200 -0.046 0.000 0.904 168 S HN 0.667 nan 8.310 nan 0.000 0.456 169 D N 1.805 122.160 120.400 -0.075 0.000 2.123 169 D HA 0.111 4.750 4.640 -0.002 0.000 0.200 169 D C 1.993 178.240 176.300 -0.089 0.000 0.976 169 D CA 0.959 54.903 54.000 -0.093 0.000 0.831 169 D CB -0.498 40.236 40.800 -0.110 0.000 0.974 169 D HN 0.366 nan 8.370 nan 0.000 0.469 170 L N 0.601 121.781 121.223 -0.073 0.000 2.079 170 L HA -0.193 4.146 4.340 -0.002 0.000 0.210 170 L C 2.232 179.064 176.870 -0.063 0.000 1.081 170 L CA 1.293 56.098 54.840 -0.059 0.000 0.752 170 L CB -0.396 41.638 42.059 -0.041 0.000 0.896 170 L HN 0.046 nan 8.230 nan 0.000 0.433 171 E N 0.108 120.271 120.200 -0.062 0.000 2.051 171 E HA -0.259 4.090 4.350 -0.002 0.000 0.192 171 E C 2.158 178.699 176.600 -0.098 0.000 0.991 171 E CA 1.147 57.508 56.400 -0.066 0.000 0.799 171 E CB -0.021 29.648 29.700 -0.052 0.000 0.748 171 E HN 0.272 nan 8.360 nan 0.000 0.449 172 K N 0.344 120.683 120.400 -0.102 0.000 2.280 172 K HA -0.077 4.242 4.320 -0.002 0.000 0.202 172 K C 1.416 177.908 176.600 -0.181 0.000 1.047 172 K CA 1.028 57.239 56.287 -0.126 0.000 0.942 172 K CB 0.030 32.467 32.500 -0.104 0.000 0.739 172 K HN 0.081 nan 8.250 nan 0.000 0.457 173 A N 1.106 123.828 122.820 -0.164 0.000 2.302 173 A HA 0.053 4.371 4.320 -0.002 0.000 0.219 173 A C -0.194 177.237 177.584 -0.255 0.000 1.243 173 A CA 0.073 51.995 52.037 -0.191 0.000 0.856 173 A CB -0.250 18.696 19.000 -0.089 0.000 0.893 173 A HN 0.555 nan 8.150 nan 0.000 0.491 174 N N -1.322 117.224 118.700 -0.255 0.000 2.693 174 N HA -0.178 4.561 4.740 -0.002 0.000 0.249 174 N C 0.882 176.415 175.510 0.038 0.000 1.119 174 N CA 0.923 53.850 53.050 -0.204 0.000 0.717 174 N CB -2.075 36.106 38.487 -0.511 0.000 1.071 174 N HN 0.293 nan 8.380 nan 0.000 0.555 175 V N -0.015 119.904 119.914 0.009 0.000 2.439 175 V HA -0.244 3.875 4.120 -0.002 0.000 0.253 175 V C 1.677 177.803 176.094 0.052 0.000 1.074 175 V CA 1.724 64.047 62.300 0.039 0.000 1.076 175 V CB -0.343 31.481 31.823 0.003 0.000 0.664 175 V HN 0.435 nan 8.190 nan 0.000 0.461 176 R N 0.003 120.529 120.500 0.042 0.000 2.446 176 R HA 0.276 4.615 4.340 -0.002 0.000 0.314 176 R C 1.260 177.629 176.300 0.115 0.000 1.003 176 R CA 0.897 57.025 56.100 0.045 0.000 1.018 176 R CB -0.261 30.048 30.300 0.014 0.000 0.945 176 R HN 0.516 nan 8.270 nan 0.000 0.419 177 G N 2.279 111.120 108.800 0.069 0.000 2.176 177 G HA2 -0.319 3.639 3.960 -0.002 0.000 0.253 177 G HA3 -0.319 3.639 3.960 -0.002 0.000 0.253 177 G C 0.169 175.025 174.900 -0.073 0.000 0.979 177 G CA -0.013 45.131 45.100 0.073 0.000 0.641 177 G HN 0.917 nan 8.290 nan 0.000 0.530 178 A N 0.166 122.846 122.820 -0.233 0.000 2.540 178 A HA 0.551 4.870 4.320 -0.002 0.000 0.239 178 A C 1.440 178.811 177.584 -0.355 0.000 1.061 178 A CA 1.352 53.006 52.037 -0.639 0.000 0.758 178 A CB 0.035 18.849 19.000 -0.310 0.000 0.991 178 A HN 0.652 nan 8.150 nan 0.000 0.502 179 R N 1.142 121.420 120.500 -0.369 0.000 2.117 179 R HA -0.019 4.320 4.340 -0.002 0.000 0.243 179 R C 0.613 176.852 176.300 -0.101 0.000 1.143 179 R CA 1.761 57.771 56.100 -0.150 0.000 0.968 179 R CB -0.130 30.117 30.300 -0.087 0.000 0.863 179 R HN 1.094 nan 8.270 nan 0.000 0.444 180 A N -1.711 121.043 122.820 -0.109 0.000 2.544 180 A HA 0.508 4.827 4.320 -0.002 0.000 0.291 180 A C -1.726 175.837 177.584 -0.036 0.000 1.055 180 A CA -0.753 51.250 52.037 -0.057 0.000 0.651 180 A CB 1.532 20.514 19.000 -0.029 0.000 1.296 180 A HN -0.043 nan 8.150 nan 0.000 0.431 181 V N 0.978 120.885 119.914 -0.013 0.000 2.577 181 V HA 0.530 4.648 4.120 -0.002 0.000 0.303 181 V C -0.975 175.127 176.094 0.014 0.000 1.042 181 V CA -0.207 62.099 62.300 0.010 0.000 0.872 181 V CB 1.538 33.367 31.823 0.010 0.000 0.998 181 V HN 0.663 nan 8.190 nan 0.000 0.423 182 I N 5.219 125.804 120.570 0.025 0.000 2.354 182 I HA 0.509 4.678 4.170 -0.002 0.000 0.292 182 I C -0.483 175.648 176.117 0.024 0.000 0.989 182 I CA -0.799 60.512 61.300 0.019 0.000 1.188 182 I CB 1.927 39.937 38.000 0.018 0.000 1.342 182 I HN 0.238 nan 8.210 nan 0.000 0.457 183 V N 4.504 124.429 119.914 0.018 0.000 2.293 183 V HA 0.266 4.385 4.120 -0.002 0.000 0.275 183 V C -0.615 175.490 176.094 0.019 0.000 1.021 183 V CA -0.359 61.954 62.300 0.021 0.000 0.815 183 V CB 1.141 32.975 31.823 0.018 0.000 1.025 183 V HN 0.647 nan 8.190 nan 0.000 0.448 184 D N 5.601 126.015 120.400 0.023 0.000 2.477 184 D HA 0.522 5.161 4.640 -0.002 0.000 0.239 184 D C -0.693 175.626 176.300 0.032 0.000 1.102 184 D CA 0.015 54.024 54.000 0.015 0.000 0.901 184 D CB 0.657 41.450 40.800 -0.012 0.000 1.026 184 D HN 0.396 nan 8.370 nan 0.000 0.515 185 L N 2.210 123.455 121.223 0.036 0.000 2.354 185 L HA 0.407 4.746 4.340 -0.002 0.000 0.264 185 L C 1.627 178.528 176.870 0.052 0.000 1.008 185 L CA -0.909 53.960 54.840 0.048 0.000 0.819 185 L CB 2.276 44.360 42.059 0.042 0.000 1.339 185 L HN 0.197 nan 8.230 nan 0.000 0.420 186 E N 0.519 120.755 120.200 0.061 0.000 2.005 186 E HA -0.151 4.198 4.350 -0.002 0.000 0.198 186 E C 0.777 177.410 176.600 0.054 0.000 1.010 186 E CA 1.340 57.779 56.400 0.065 0.000 0.825 186 E CB 0.084 29.826 29.700 0.069 0.000 0.769 186 E HN 0.530 nan 8.360 nan 0.000 0.456 187 S N -0.380 115.347 115.700 0.045 0.000 2.614 187 S HA -0.033 4.436 4.470 -0.002 0.000 0.265 187 S C 0.383 174.997 174.600 0.024 0.000 1.303 187 S CA -0.376 57.843 58.200 0.032 0.000 1.000 187 S CB 1.064 64.284 63.200 0.033 0.000 0.935 187 S HN 0.067 nan 8.310 nan 0.000 0.551 188 D N 0.812 121.217 120.400 0.007 0.000 2.271 188 D HA 0.147 4.786 4.640 -0.002 0.000 0.206 188 D C 1.900 178.204 176.300 0.008 0.000 0.967 188 D CA 0.761 54.760 54.000 -0.002 0.000 0.867 188 D CB 0.103 40.886 40.800 -0.029 0.000 0.960 188 D HN 0.451 nan 8.370 nan 0.000 0.509 189 S N 0.177 115.886 115.700 0.015 0.000 2.371 189 S HA -0.098 4.371 4.470 -0.002 0.000 0.224 189 S C 1.720 176.358 174.600 0.062 0.000 1.029 189 S CA 0.629 58.845 58.200 0.027 0.000 0.978 189 S CB -0.163 63.050 63.200 0.022 0.000 0.833 189 S HN 0.329 nan 8.310 nan 0.000 0.466 190 E N 0.968 121.206 120.200 0.063 0.000 2.097 190 E HA -0.158 4.191 4.350 -0.002 0.000 0.196 190 E C 2.150 178.792 176.600 0.068 0.000 1.000 190 E CA 1.709 58.153 56.400 0.073 0.000 0.804 190 E CB -0.452 29.275 29.700 0.044 0.000 0.740 190 E HN 0.549 nan 8.360 nan 0.000 0.454 191 T N 1.752 116.335 114.554 0.047 0.000 2.595 191 T HA -0.188 4.161 4.350 -0.002 0.000 0.264 191 T C 2.073 176.802 174.700 0.050 0.000 1.058 191 T CA 1.310 63.433 62.100 0.037 0.000 1.166 191 T CB -0.475 68.406 68.868 0.022 0.000 0.863 191 T HN 0.122 nan 8.240 nan 0.000 0.415 192 I N 0.931 121.528 120.570 0.046 0.000 2.113 192 I HA -0.315 3.853 4.170 -0.002 0.000 0.242 192 I C 2.703 178.873 176.117 0.088 0.000 1.064 192 I CA 1.964 63.289 61.300 0.042 0.000 1.320 192 I CB -0.711 37.299 38.000 0.016 0.000 1.028 192 I HN 0.318 nan 8.210 nan 0.000 0.406 193 H N 1.002 120.068 119.070 -0.007 0.000 2.251 193 H HA -0.277 4.278 4.556 -0.001 0.000 0.294 193 H C 2.536 177.861 175.328 -0.006 0.000 1.078 193 H CA 2.271 58.315 56.048 -0.006 0.000 1.246 193 H CB -0.781 28.978 29.762 -0.004 0.000 1.358 193 H HN 0.522 nan 8.280 nan 0.000 0.488 194 C N 0.598 119.971 119.300 0.122 0.000 2.363 194 C HA -0.210 4.249 4.460 -0.002 0.000 0.274 194 C C 3.139 178.157 174.990 0.047 0.000 1.183 194 C CA 1.542 60.572 59.018 0.021 0.000 1.771 194 C CB -1.537 26.203 27.740 0.001 0.000 2.059 194 C HN 0.608 nan 8.230 nan 0.000 0.455 195 I N 0.484 121.084 120.570 0.051 0.000 2.163 195 I HA -0.230 3.939 4.170 -0.002 0.000 0.243 195 I C 2.543 178.685 176.117 0.041 0.000 1.085 195 I CA 1.805 63.126 61.300 0.035 0.000 1.347 195 I CB -0.500 37.514 38.000 0.023 0.000 1.044 195 I HN 0.397 nan 8.210 nan 0.000 0.408 196 L N 0.421 121.681 121.223 0.062 0.000 2.043 196 L HA -0.195 4.144 4.340 -0.002 0.000 0.212 196 L C 2.628 179.536 176.870 0.064 0.000 1.075 196 L CA 1.739 56.610 54.840 0.053 0.000 0.752 196 L CB -1.178 40.907 42.059 0.045 0.000 0.891 196 L HN 0.357 nan 8.230 nan 0.000 0.432 197 G N -0.498 108.362 108.800 0.100 0.000 2.448 197 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.218 197 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.218 197 G C 1.562 176.477 174.900 0.025 0.000 1.135 197 G CA 0.375 45.513 45.100 0.065 0.000 0.784 197 G HN 0.210 nan 8.290 nan 0.000 0.543 198 I N 1.218 121.801 120.570 0.022 0.000 2.133 198 I HA -0.098 4.071 4.170 -0.002 0.000 0.238 198 I C 2.921 179.042 176.117 0.007 0.000 1.074 198 I CA 1.473 62.779 61.300 0.009 0.000 1.342 198 I CB 0.026 38.031 38.000 0.008 0.000 1.053 198 I HN 0.255 nan 8.210 nan 0.000 0.404 199 R N -0.154 120.352 120.500 0.009 0.000 2.276 199 R HA 0.023 4.362 4.340 -0.002 0.000 0.203 199 R C 1.885 178.188 176.300 0.005 0.000 1.017 199 R CA 0.416 56.519 56.100 0.005 0.000 1.010 199 R CB -0.507 29.795 30.300 0.003 0.000 0.900 199 R HN 0.066 nan 8.270 nan 0.000 0.469 200 K N 1.260 121.666 120.400 0.010 0.000 2.211 200 K HA -0.069 4.250 4.320 -0.002 0.000 0.204 200 K C 1.711 178.314 176.600 0.004 0.000 1.047 200 K CA 1.299 57.591 56.287 0.008 0.000 0.935 200 K CB -0.045 32.464 32.500 0.015 0.000 0.728 200 K HN 0.406 nan 8.250 nan 0.000 0.452 201 I N -0.650 119.921 120.570 0.002 0.000 2.867 201 I HA -0.015 4.154 4.170 -0.002 0.000 0.265 201 I C -0.016 176.101 176.117 -0.000 0.000 1.162 201 I CA 0.380 61.679 61.300 -0.001 0.000 1.471 201 I CB 0.235 38.232 38.000 -0.005 0.000 1.123 201 I HN -0.176 nan 8.210 nan 0.000 0.440 202 D N 0.943 121.343 120.400 0.000 0.000 2.328 202 D HA 0.116 4.755 4.640 -0.002 0.000 0.243 202 D C 0.332 176.631 176.300 -0.002 0.000 1.324 202 D CA -0.101 53.899 54.000 -0.001 0.000 0.966 202 D CB 0.935 41.733 40.800 -0.003 0.000 1.324 202 D HN -0.021 nan 8.370 nan 0.000 0.549 203 E N 0.015 120.214 120.200 -0.001 0.000 2.533 203 E HA -0.077 4.272 4.350 -0.002 0.000 0.203 203 E C 1.251 177.849 176.600 -0.003 0.000 1.101 203 E CA 0.490 56.889 56.400 -0.002 0.000 0.894 203 E CB 0.237 29.936 29.700 -0.002 0.000 0.843 203 E HN 0.419 nan 8.360 nan 0.000 0.552 204 S N -1.399 114.298 115.700 -0.005 0.000 2.665 204 S HA 0.062 4.531 4.470 -0.002 0.000 0.240 204 S C 1.072 175.666 174.600 -0.011 0.000 1.081 204 S CA -0.302 57.895 58.200 -0.006 0.000 0.887 204 S CB -0.095 63.103 63.200 -0.005 0.000 0.805 204 S HN -0.028 nan 8.310 nan 0.000 0.486 205 V N 2.919 122.824 119.914 -0.015 0.000 2.999 205 V HA 0.231 4.350 4.120 -0.002 0.000 0.307 205 V C 0.760 176.843 176.094 -0.019 0.000 1.084 205 V CA -0.377 61.908 62.300 -0.024 0.000 1.155 205 V CB -0.119 31.688 31.823 -0.027 0.000 0.975 205 V HN 0.373 nan 8.190 nan 0.000 0.490 206 R N 1.792 122.277 120.500 -0.024 0.000 2.347 206 R HA 0.447 4.786 4.340 -0.002 0.000 0.304 206 R C -0.970 175.322 176.300 -0.013 0.000 1.072 206 R CA -0.359 55.731 56.100 -0.017 0.000 0.980 206 R CB 0.549 30.839 30.300 -0.017 0.000 0.986 206 R HN 0.537 nan 8.270 nan 0.000 0.448 207 I N 5.188 125.753 120.570 -0.008 0.000 2.354 207 I HA 0.305 4.473 4.170 -0.002 0.000 0.292 207 I C -0.438 175.676 176.117 -0.003 0.000 0.989 207 I CA -0.287 61.011 61.300 -0.004 0.000 1.188 207 I CB 1.516 39.514 38.000 -0.003 0.000 1.342 207 I HN 0.380 nan 8.210 nan 0.000 0.457 208 I N 5.838 126.408 120.570 -0.001 0.000 2.465 208 I HA 0.806 4.974 4.170 -0.002 0.000 0.291 208 I C -0.201 175.917 176.117 0.002 0.000 1.014 208 I CA -0.422 60.878 61.300 -0.000 0.000 1.093 208 I CB 2.001 40.002 38.000 0.000 0.000 1.267 208 I HN 0.591 nan 8.210 nan 0.000 0.431 209 A N 4.291 127.111 122.820 0.001 0.000 2.393 209 A HA 0.655 4.974 4.320 -0.002 0.000 0.306 209 A C -0.813 176.774 177.584 0.005 0.000 1.050 209 A CA -0.605 51.435 52.037 0.004 0.000 0.724 209 A CB 1.538 20.539 19.000 0.002 0.000 1.248 209 A HN 0.652 nan 8.150 nan 0.000 0.424 210 E N 1.661 121.867 120.200 0.011 0.000 2.259 210 E HA 0.582 4.931 4.350 -0.002 0.000 0.281 210 E C -0.282 176.334 176.600 0.025 0.000 1.027 210 E CA -0.019 56.393 56.400 0.019 0.000 0.838 210 E CB 1.469 31.180 29.700 0.018 0.000 1.066 210 E HN 0.788 nan 8.360 nan 0.000 0.401 211 A N 4.115 126.954 122.820 0.031 0.000 2.344 211 A HA 0.495 4.813 4.320 -0.002 0.000 0.307 211 A C 0.327 177.945 177.584 0.056 0.000 1.151 211 A CA -0.461 51.589 52.037 0.021 0.000 0.842 211 A CB 1.438 20.430 19.000 -0.013 0.000 1.350 211 A HN 0.800 nan 8.150 nan 0.000 0.459 212 E N -0.265 119.936 120.200 0.002 0.000 2.941 212 E HA 0.117 4.465 4.350 -0.002 0.000 0.180 212 E C -0.058 176.424 176.600 -0.197 0.000 1.130 212 E CA -0.296 56.063 56.400 -0.068 0.000 1.243 212 E CB 0.217 29.825 29.700 -0.153 0.000 1.582 212 E HN 0.680 nan 8.360 nan 0.000 0.499 213 R N 0.307 120.685 120.500 -0.203 0.000 2.738 213 R HA 0.048 4.387 4.340 -0.002 0.000 0.268 213 R C 0.870 177.163 176.300 -0.011 0.000 1.062 213 R CA 0.062 56.079 56.100 -0.138 0.000 1.158 213 R CB 0.374 30.607 30.300 -0.111 0.000 1.046 213 R HN 0.242 nan 8.270 nan 0.000 0.493 214 Y N 0.766 121.026 120.300 -0.067 0.000 2.269 214 Y HA -0.081 4.468 4.550 -0.002 0.000 0.294 214 Y C 2.090 177.973 175.900 -0.029 0.000 1.120 214 Y CA 1.435 59.518 58.100 -0.029 0.000 1.159 214 Y CB 0.174 38.627 38.460 -0.013 0.000 1.024 214 Y HN 0.692 nan 8.280 nan 0.000 0.532 215 E N -0.001 120.259 120.200 0.101 0.000 2.273 215 E HA -0.249 4.100 4.350 -0.002 0.000 0.198 215 E C 1.418 178.002 176.600 -0.027 0.000 1.002 215 E CA 1.506 57.934 56.400 0.046 0.000 0.828 215 E CB -0.166 29.553 29.700 0.032 0.000 0.747 215 E HN 0.653 nan 8.360 nan 0.000 0.491 216 N N -0.485 118.179 118.700 -0.059 0.000 2.305 216 N HA -0.010 4.729 4.740 -0.002 0.000 0.179 216 N C 1.795 177.243 175.510 -0.104 0.000 1.019 216 N CA 0.450 53.458 53.050 -0.071 0.000 0.869 216 N CB 0.075 38.525 38.487 -0.062 0.000 1.000 216 N HN 0.067 nan 8.380 nan 0.000 0.431 217 I N 1.894 122.359 120.570 -0.174 0.000 2.130 217 I HA -0.432 3.737 4.170 -0.002 0.000 0.241 217 I C 2.606 178.635 176.117 -0.148 0.000 1.023 217 I CA 1.550 62.726 61.300 -0.207 0.000 1.293 217 I CB -0.481 37.279 38.000 -0.400 0.000 1.001 217 I HN 0.334 nan 8.210 nan 0.000 0.407 218 E N 0.749 120.862 120.200 -0.145 0.000 2.013 218 E HA -0.358 3.991 4.350 -0.002 0.000 0.202 218 E C 2.133 178.697 176.600 -0.061 0.000 1.018 218 E CA 2.361 58.708 56.400 -0.088 0.000 0.834 218 E CB -0.234 29.427 29.700 -0.065 0.000 0.770 218 E HN 0.399 nan 8.360 nan 0.000 0.459 219 Q N 0.735 120.503 119.800 -0.053 0.000 2.096 219 Q HA -0.193 4.145 4.340 -0.002 0.000 0.208 219 Q C 2.393 178.371 176.000 -0.037 0.000 0.993 219 Q CA 1.865 57.645 55.803 -0.039 0.000 0.862 219 Q CB -0.713 28.004 28.738 -0.035 0.000 0.915 219 Q HN 0.418 nan 8.270 nan 0.000 0.416 220 L N -0.178 121.018 121.223 -0.045 0.000 2.021 220 L HA -0.271 4.068 4.340 -0.002 0.000 0.215 220 L C 2.758 179.609 176.870 -0.032 0.000 1.074 220 L CA 2.266 57.083 54.840 -0.037 0.000 0.760 220 L CB -0.436 41.594 42.059 -0.048 0.000 0.889 220 L HN 0.257 nan 8.230 nan 0.000 0.433 221 R N -1.068 119.407 120.500 -0.041 0.000 2.062 221 R HA -0.169 4.169 4.340 -0.002 0.000 0.231 221 R C 2.388 178.673 176.300 -0.025 0.000 1.136 221 R CA 1.332 57.413 56.100 -0.033 0.000 0.948 221 R CB -0.228 30.048 30.300 -0.041 0.000 0.845 221 R HN 0.167 nan 8.270 nan 0.000 0.430 222 M N 0.775 120.359 119.600 -0.026 0.000 2.143 222 M HA -0.172 4.307 4.480 -0.002 0.000 0.258 222 M C 2.080 178.370 176.300 -0.016 0.000 1.071 222 M CA 1.950 57.238 55.300 -0.020 0.000 1.088 222 M CB -0.973 31.614 32.600 -0.021 0.000 1.360 222 M HN 0.344 nan 8.290 nan 0.000 0.404 223 A N -1.452 121.358 122.820 -0.016 0.000 2.178 223 A HA 0.175 4.494 4.320 -0.002 0.000 0.218 223 A C 1.732 179.312 177.584 -0.006 0.000 1.157 223 A CA 1.695 53.725 52.037 -0.011 0.000 0.689 223 A CB -0.784 18.210 19.000 -0.009 0.000 0.787 223 A HN 0.768 nan 8.150 nan 0.000 0.465 224 G N -3.152 105.643 108.800 -0.008 0.000 2.227 224 G HA2 0.238 4.197 3.960 -0.002 0.000 0.168 224 G HA3 0.238 4.197 3.960 -0.002 0.000 0.168 224 G C 0.326 175.223 174.900 -0.006 0.000 1.006 224 G CA 0.047 45.144 45.100 -0.005 0.000 0.684 224 G HN 1.444 nan 8.290 nan 0.000 0.489 225 A N 0.402 123.217 122.820 -0.009 0.000 2.462 225 A HA 0.568 4.887 4.320 -0.002 0.000 0.243 225 A C 1.056 178.633 177.584 -0.012 0.000 1.076 225 A CA 0.929 52.960 52.037 -0.010 0.000 0.773 225 A CB 0.359 19.351 19.000 -0.014 0.000 1.010 225 A HN 0.199 nan 8.150 nan 0.000 0.493 226 D N 0.225 120.619 120.400 -0.010 0.000 2.414 226 D HA 0.044 4.683 4.640 -0.002 0.000 0.237 226 D C 0.338 176.632 176.300 -0.010 0.000 0.975 226 D CA 1.007 55.001 54.000 -0.009 0.000 0.917 226 D CB 0.204 41.000 40.800 -0.007 0.000 1.061 226 D HN 0.615 nan 8.370 nan 0.000 0.480 227 Q N 1.376 121.171 119.800 -0.009 0.000 2.333 227 Q HA 0.332 4.671 4.340 -0.002 0.000 0.268 227 Q C -0.395 175.598 176.000 -0.011 0.000 1.007 227 Q CA -0.505 55.293 55.803 -0.009 0.000 0.810 227 Q CB 2.147 30.884 28.738 -0.003 0.000 1.264 227 Q HN -0.029 nan 8.270 nan 0.000 0.452 228 V N 1.313 121.216 119.914 -0.019 0.000 3.653 228 V HA 0.504 4.623 4.120 -0.002 0.000 0.282 228 V C 0.274 176.364 176.094 -0.006 0.000 0.993 228 V CA -0.078 62.209 62.300 -0.022 0.000 0.986 228 V CB 0.644 32.437 31.823 -0.051 0.000 1.249 228 V HN 0.947 nan 8.190 nan 0.000 0.423 229 I N -1.078 119.495 120.570 0.004 0.000 5.251 229 I HA 0.122 4.291 4.170 -0.002 0.000 0.340 229 I C 1.145 177.292 176.117 0.050 0.000 1.201 229 I CA 1.467 62.781 61.300 0.024 0.000 1.500 229 I CB 0.552 38.565 38.000 0.021 0.000 1.636 229 I HN 1.171 nan 8.210 nan 0.000 0.561 230 S N 1.426 117.163 115.700 0.062 0.000 3.559 230 S HA -0.113 4.356 4.470 -0.002 0.000 0.369 230 S C -1.471 173.223 174.600 0.157 0.000 0.987 230 S CA 0.667 58.936 58.200 0.115 0.000 1.187 230 S CB -1.993 61.275 63.200 0.112 0.000 0.914 230 S HN 0.421 nan 8.310 nan 0.000 0.480 231 P HA -0.020 nan 4.420 nan 0.000 0.226 231 P C 1.317 178.670 177.300 0.088 0.000 1.153 231 P CA 0.412 63.564 63.100 0.086 0.000 0.777 231 P CB -0.108 31.618 31.700 0.043 0.000 0.794 232 F N 1.559 121.529 119.950 0.033 0.000 2.008 232 F HA -0.282 4.244 4.527 -0.002 0.000 0.297 232 F C 2.462 178.289 175.800 0.046 0.000 1.156 232 F CA 1.917 59.940 58.000 0.037 0.000 1.191 232 F CB -1.081 37.946 39.000 0.044 0.000 0.955 232 F HN -0.307 nan 8.300 nan 0.000 0.497 233 V N 0.610 120.730 119.914 0.345 0.000 2.453 233 V HA -0.340 3.778 4.120 -0.002 0.000 0.252 233 V C 2.201 178.376 176.094 0.136 0.000 1.068 233 V CA 1.929 64.370 62.300 0.235 0.000 1.070 233 V CB -0.879 31.101 31.823 0.262 0.000 0.664 233 V HN 0.390 nan 8.190 nan 0.000 0.461 234 I N 0.135 120.775 120.570 0.117 0.000 2.076 234 I HA -0.245 3.924 4.170 -0.002 0.000 0.237 234 I C 2.690 178.830 176.117 0.038 0.000 1.059 234 I CA 1.923 63.265 61.300 0.070 0.000 1.317 234 I CB -0.576 37.461 38.000 0.062 0.000 1.037 234 I HN 0.260 nan 8.210 nan 0.000 0.398 235 S N 0.836 116.541 115.700 0.008 0.000 2.351 235 S HA -0.184 4.285 4.470 -0.002 0.000 0.220 235 S C 2.170 176.760 174.600 -0.016 0.000 1.035 235 S CA 1.522 59.704 58.200 -0.030 0.000 1.031 235 S CB -1.105 62.033 63.200 -0.102 0.000 0.928 235 S HN 0.666 nan 8.310 nan 0.000 0.433 236 G N 1.873 110.672 108.800 -0.002 0.000 2.606 236 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.221 236 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.221 236 G C 1.486 176.396 174.900 0.017 0.000 1.152 236 G CA 1.242 46.356 45.100 0.024 0.000 0.765 236 G HN 0.411 nan 8.290 nan 0.000 0.595 237 R N -0.480 120.033 120.500 0.021 0.000 2.057 237 R HA 0.145 4.484 4.340 -0.002 0.000 0.229 237 R C 2.782 179.087 176.300 0.009 0.000 1.136 237 R CA 0.913 57.020 56.100 0.011 0.000 0.952 237 R CB -0.620 29.686 30.300 0.010 0.000 0.848 237 R HN 0.337 nan 8.270 nan 0.000 0.430 238 L N 0.549 121.780 121.223 0.013 0.000 2.030 238 L HA -0.340 3.999 4.340 -0.002 0.000 0.222 238 L C 2.625 179.498 176.870 0.006 0.000 1.082 238 L CA 1.846 56.695 54.840 0.015 0.000 0.785 238 L CB -0.348 41.721 42.059 0.017 0.000 0.895 238 L HN 0.304 nan 8.230 nan 0.000 0.439 239 M N -1.798 117.800 119.600 -0.002 0.000 2.123 239 M HA -0.180 4.299 4.480 -0.002 0.000 0.263 239 M C 2.575 178.871 176.300 -0.006 0.000 1.069 239 M CA 1.712 57.007 55.300 -0.008 0.000 1.133 239 M CB -0.513 32.077 32.600 -0.015 0.000 1.356 239 M HN 0.253 nan 8.290 nan 0.000 0.415 240 S N 0.668 116.367 115.700 -0.002 0.000 2.380 240 S HA -0.180 4.289 4.470 -0.002 0.000 0.229 240 S C 2.040 176.638 174.600 -0.003 0.000 1.043 240 S CA 1.543 59.741 58.200 -0.002 0.000 1.038 240 S CB -0.161 63.038 63.200 -0.001 0.000 0.872 240 S HN 0.417 nan 8.310 nan 0.000 0.456 241 R N 0.051 120.551 120.500 -0.000 0.000 2.161 241 R HA 0.185 4.524 4.340 -0.002 0.000 0.213 241 R C 1.456 177.758 176.300 0.003 0.000 1.055 241 R CA 1.007 57.109 56.100 0.003 0.000 0.996 241 R CB -0.206 30.098 30.300 0.006 0.000 0.901 241 R HN 0.292 nan 8.270 nan 0.000 0.456 242 S N 0.913 116.612 115.700 -0.002 0.000 2.763 242 S HA 0.170 4.639 4.470 -0.002 0.000 0.237 242 S C 1.417 176.003 174.600 -0.025 0.000 0.966 242 S CA -0.089 58.104 58.200 -0.011 0.000 1.017 242 S CB -0.067 63.127 63.200 -0.010 0.000 0.780 242 S HN 0.210 nan 8.310 nan 0.000 0.476 243 I N 1.316 121.875 120.570 -0.019 0.000 2.163 243 I HA -0.171 3.997 4.170 -0.002 0.000 0.240 243 I C 1.798 177.896 176.117 -0.032 0.000 1.081 243 I CA 1.238 62.525 61.300 -0.022 0.000 1.353 243 I CB -0.171 37.820 38.000 -0.014 0.000 1.054 243 I HN 0.217 nan 8.210 nan 0.000 0.407 244 D N 0.364 120.748 120.400 -0.028 0.000 2.137 244 D HA -0.028 4.610 4.640 -0.002 0.000 0.202 244 D C -0.044 176.209 176.300 -0.079 0.000 0.970 244 D CA 1.035 55.014 54.000 -0.034 0.000 0.837 244 D CB -0.168 40.627 40.800 -0.007 0.000 0.981 244 D HN 0.513 nan 8.370 nan 0.000 0.475 245 D N -2.632 117.710 120.400 -0.097 0.000 2.837 245 D HA 0.427 5.066 4.640 -0.002 0.000 0.220 245 D C 0.489 176.685 176.300 -0.173 0.000 1.236 245 D CA -0.961 52.891 54.000 -0.247 0.000 0.838 245 D CB 1.270 41.777 40.800 -0.489 0.000 1.647 245 D HN -0.092 nan 8.370 nan 0.000 0.486 246 G N 0.157 108.831 108.800 -0.210 0.000 3.181 246 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.219 246 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.219 246 G C 0.368 175.270 174.900 0.005 0.000 1.182 246 G CA -0.259 44.795 45.100 -0.077 0.000 0.791 246 G HN 0.555 nan 8.290 nan 0.000 0.537 247 Y N 0.470 120.787 120.300 0.030 0.000 2.062 247 Y HA -0.343 4.206 4.550 -0.002 0.000 0.276 247 Y C 2.724 178.662 175.900 0.063 0.000 1.189 247 Y CA 1.765 59.890 58.100 0.042 0.000 1.130 247 Y CB -0.007 38.469 38.460 0.026 0.000 0.959 247 Y HN 0.401 nan 8.280 nan 0.000 0.499 248 E N 0.310 120.632 120.200 0.204 0.000 2.033 248 E HA -0.303 4.046 4.350 -0.002 0.000 0.199 248 E C 2.341 179.037 176.600 0.159 0.000 1.011 248 E CA 1.388 57.867 56.400 0.131 0.000 0.815 248 E CB -0.326 29.417 29.700 0.071 0.000 0.755 248 E HN 0.415 nan 8.360 nan 0.000 0.451 249 A N 0.492 123.379 122.820 0.111 0.000 1.892 249 A HA -0.262 4.057 4.320 -0.002 0.000 0.218 249 A C 2.219 179.872 177.584 0.115 0.000 1.188 249 A CA 2.130 54.221 52.037 0.091 0.000 0.631 249 A CB -0.716 18.309 19.000 0.041 0.000 0.822 249 A HN 0.377 nan 8.150 nan 0.000 0.447 250 M N -1.885 117.788 119.600 0.122 0.000 2.110 250 M HA -0.196 4.283 4.480 -0.002 0.000 0.257 250 M C 2.004 178.383 176.300 0.131 0.000 1.071 250 M CA 2.495 57.865 55.300 0.116 0.000 1.096 250 M CB -0.675 32.015 32.600 0.149 0.000 1.300 250 M HN 0.583 nan 8.290 nan 0.000 0.411 251 F N 0.267 120.248 119.950 0.052 0.000 2.063 251 F HA -0.290 4.236 4.527 -0.002 0.000 0.298 251 F C 1.968 177.783 175.800 0.026 0.000 1.109 251 F CA 2.168 60.191 58.000 0.038 0.000 1.212 251 F CB -0.471 38.551 39.000 0.037 0.000 0.973 251 F HN -0.067 nan 8.300 nan 0.000 0.480 252 V N 0.494 120.602 119.914 0.324 0.000 2.343 252 V HA -0.302 3.817 4.120 -0.002 0.000 0.247 252 V C 2.395 178.493 176.094 0.006 0.000 1.051 252 V CA 1.981 64.394 62.300 0.189 0.000 1.036 252 V CB -1.069 30.876 31.823 0.203 0.000 0.654 252 V HN 0.403 nan 8.190 nan 0.000 0.451 253 Q N 0.068 119.878 119.800 0.018 0.000 2.234 253 Q HA -0.233 4.106 4.340 -0.002 0.000 0.206 253 Q C 1.888 177.851 176.000 -0.063 0.000 0.980 253 Q CA 1.894 57.688 55.803 -0.015 0.000 0.869 253 Q CB -0.326 28.414 28.738 0.004 0.000 0.912 253 Q HN 0.710 nan 8.270 nan 0.000 0.436 254 D N -0.971 119.356 120.400 -0.122 0.000 2.290 254 D HA -0.041 4.598 4.640 -0.002 0.000 0.224 254 D C 2.005 178.176 176.300 -0.215 0.000 0.967 254 D CA 0.558 54.462 54.000 -0.159 0.000 0.893 254 D CB -0.062 40.638 40.800 -0.168 0.000 1.037 254 D HN -0.017 nan 8.370 nan 0.000 0.477 255 V N 0.433 120.119 119.914 -0.381 0.000 2.871 255 V HA -0.056 4.063 4.120 -0.002 0.000 0.256 255 V C 1.709 177.693 176.094 -0.183 0.000 1.082 255 V CA 1.156 63.248 62.300 -0.346 0.000 1.105 255 V CB -0.100 31.352 31.823 -0.620 0.000 0.713 255 V HN 0.075 nan 8.190 nan 0.000 0.473 256 L N -0.467 120.668 121.223 -0.146 0.000 2.586 256 L HA 0.420 4.759 4.340 -0.002 0.000 0.204 256 L C 2.190 179.032 176.870 -0.048 0.000 1.053 256 L CA 1.350 56.152 54.840 -0.062 0.000 0.856 256 L CB -0.753 41.299 42.059 -0.012 0.000 1.192 256 L HN 0.082 nan 8.230 nan 0.000 0.484 257 A N -0.877 121.913 122.820 -0.049 0.000 2.235 257 A HA 0.065 4.383 4.320 -0.002 0.000 0.208 257 A C 1.141 178.699 177.584 -0.042 0.000 1.172 257 A CA 0.768 52.783 52.037 -0.037 0.000 0.786 257 A CB -0.284 18.699 19.000 -0.028 0.000 0.804 257 A HN 0.386 nan 8.150 nan 0.000 0.479 258 E N -1.108 119.059 120.200 -0.055 0.000 4.028 258 E HA -0.213 4.136 4.350 -0.002 0.000 0.343 258 E C 0.700 177.272 176.600 -0.047 0.000 0.700 258 E CA 1.486 57.856 56.400 -0.050 0.000 1.288 258 E CB -2.147 27.530 29.700 -0.038 0.000 1.677 258 E HN 0.792 nan 8.360 nan 0.000 0.424 259 E N -0.189 119.982 120.200 -0.048 0.000 2.333 259 E HA -0.064 4.285 4.350 -0.002 0.000 0.198 259 E C 0.851 177.427 176.600 -0.040 0.000 1.007 259 E CA 1.004 57.381 56.400 -0.038 0.000 0.845 259 E CB 0.050 29.731 29.700 -0.033 0.000 0.766 259 E HN 0.238 nan 8.360 nan 0.000 0.507 260 S N -1.503 114.163 115.700 -0.056 0.000 2.786 260 S HA 0.214 4.683 4.470 -0.002 0.000 0.307 260 S C 0.853 175.423 174.600 -0.049 0.000 1.121 260 S CA -0.280 57.887 58.200 -0.055 0.000 0.975 260 S CB 1.767 64.919 63.200 -0.080 0.000 1.220 260 S HN -0.002 nan 8.310 nan 0.000 0.550 261 T N -0.007 114.522 114.554 -0.042 0.000 3.014 261 T HA 0.284 4.632 4.350 -0.002 0.000 0.250 261 T C 0.564 175.237 174.700 -0.044 0.000 1.060 261 T CA 0.031 62.109 62.100 -0.037 0.000 1.040 261 T CB -0.259 68.594 68.868 -0.025 0.000 0.971 261 T HN 0.541 nan 8.240 nan 0.000 0.497 262 R N 2.172 122.639 120.500 -0.055 0.000 2.473 262 R HA 0.258 4.597 4.340 -0.002 0.000 0.315 262 R C -0.060 176.183 176.300 -0.095 0.000 0.972 262 R CA 0.611 56.671 56.100 -0.066 0.000 1.047 262 R CB 0.260 30.513 30.300 -0.078 0.000 0.932 262 R HN 0.383 nan 8.270 nan 0.000 0.411 263 R N 2.466 122.928 120.500 -0.065 0.000 2.888 263 R HA 0.401 4.740 4.340 -0.002 0.000 0.264 263 R C -0.338 175.944 176.300 -0.031 0.000 1.045 263 R CA -1.025 55.038 56.100 -0.062 0.000 0.962 263 R CB 1.612 31.888 30.300 -0.040 0.000 1.210 263 R HN 0.331 nan 8.270 nan 0.000 0.479 264 M N 1.073 120.663 119.600 -0.017 0.000 2.283 264 M HA 0.418 4.896 4.480 -0.002 0.000 0.314 264 M C -0.569 175.739 176.300 0.013 0.000 1.153 264 M CA -0.403 54.907 55.300 0.017 0.000 1.084 264 M CB 1.492 34.112 32.600 0.034 0.000 1.468 264 M HN 0.289 nan 8.290 nan 0.000 0.474 265 V N 0.192 120.119 119.914 0.021 0.000 3.181 265 V HA 0.521 4.640 4.120 -0.002 0.000 0.308 265 V C -1.231 174.873 176.094 0.016 0.000 1.214 265 V CA -1.002 61.307 62.300 0.014 0.000 1.053 265 V CB 2.310 34.141 31.823 0.013 0.000 1.069 265 V HN 0.805 nan 8.190 nan 0.000 0.441 266 E N 0.223 120.429 120.200 0.010 0.000 2.272 266 E HA 0.726 5.075 4.350 -0.002 0.000 0.269 266 E C -1.784 174.817 176.600 0.001 0.000 0.877 266 E CA -0.604 55.802 56.400 0.010 0.000 0.755 266 E CB 2.665 32.372 29.700 0.011 0.000 1.192 266 E HN 0.470 nan 8.360 nan 0.000 0.422 267 V N 4.014 123.925 119.914 -0.006 0.000 2.419 267 V HA 0.306 4.425 4.120 -0.002 0.000 0.287 267 V C -2.325 173.751 176.094 -0.031 0.000 1.017 267 V CA -1.885 60.403 62.300 -0.022 0.000 0.844 267 V CB 1.363 33.165 31.823 -0.035 0.000 1.011 267 V HN 0.580 nan 8.190 nan 0.000 0.429 268 P HA 0.175 nan 4.420 nan 0.000 0.264 268 P C -0.015 177.262 177.300 -0.040 0.000 1.229 268 P CA 0.199 63.288 63.100 -0.019 0.000 0.780 268 P CB 0.636 32.330 31.700 -0.010 0.000 0.808 269 I N 7.190 127.731 120.570 -0.049 0.000 2.578 269 I HA 0.043 4.212 4.170 -0.002 0.000 0.286 269 I C -1.703 174.392 176.117 -0.037 0.000 1.126 269 I CA -1.483 59.773 61.300 -0.073 0.000 1.380 269 I CB 0.273 38.220 38.000 -0.089 0.000 1.408 269 I HN 0.178 nan 8.210 nan 0.000 0.532 270 P HA 0.145 nan 4.420 nan 0.000 0.284 270 P C -0.988 176.303 177.300 -0.015 0.000 1.258 270 P CA -0.769 62.319 63.100 -0.021 0.000 0.824 270 P CB 0.506 32.194 31.700 -0.020 0.000 1.038 271 E N 1.396 121.592 120.200 -0.006 0.000 2.924 271 E HA 0.036 4.385 4.350 -0.002 0.000 0.236 271 E C 0.988 177.586 176.600 -0.003 0.000 1.028 271 E CA 0.986 57.385 56.400 -0.002 0.000 0.952 271 E CB -1.259 28.441 29.700 0.001 0.000 0.918 271 E HN 0.858 nan 8.360 nan 0.000 0.536 272 G N 3.174 111.973 108.800 -0.002 0.000 2.333 272 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.296 272 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.296 272 G C 0.361 175.259 174.900 -0.004 0.000 1.059 272 G CA 0.587 45.687 45.100 -0.000 0.000 1.050 272 G HN 0.705 nan 8.290 nan 0.000 0.508 273 S N -0.950 114.741 115.700 -0.014 0.000 2.598 273 S HA 0.320 4.789 4.470 -0.002 0.000 0.256 273 S C 1.843 176.434 174.600 -0.014 0.000 1.350 273 S CA 0.882 59.067 58.200 -0.025 0.000 0.984 273 S CB 0.627 63.789 63.200 -0.063 0.000 0.930 273 S HN 0.487 nan 8.310 nan 0.000 0.577 274 K N 0.493 120.888 120.400 -0.008 0.000 2.155 274 K HA 0.136 4.455 4.320 -0.002 0.000 0.203 274 K C 1.627 178.224 176.600 -0.005 0.000 1.052 274 K CA 1.088 57.388 56.287 0.021 0.000 0.948 274 K CB -0.311 32.237 32.500 0.081 0.000 0.728 274 K HN 0.514 nan 8.250 nan 0.000 0.448 275 L N 1.206 122.374 121.223 -0.091 0.000 2.558 275 L HA 0.022 4.361 4.340 -0.002 0.000 0.225 275 L C 0.535 177.396 176.870 -0.016 0.000 1.128 275 L CA -0.182 54.581 54.840 -0.129 0.000 0.868 275 L CB -0.181 41.642 42.059 -0.393 0.000 1.006 275 L HN 0.157 nan 8.230 nan 0.000 0.454 276 E N 1.464 121.659 120.200 -0.009 0.000 2.415 276 E HA 0.170 4.519 4.350 -0.002 0.000 0.260 276 E C 0.879 177.510 176.600 0.050 0.000 1.016 276 E CA 0.670 57.090 56.400 0.033 0.000 0.924 276 E CB 0.280 29.987 29.700 0.011 0.000 0.961 276 E HN 0.279 nan 8.360 nan 0.000 0.459 277 G N 2.705 111.546 108.800 0.067 0.000 2.212 277 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.255 277 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.255 277 G C -0.419 174.506 174.900 0.041 0.000 1.062 277 G CA 0.035 45.153 45.100 0.030 0.000 0.815 277 G HN 0.644 nan 8.290 nan 0.000 0.497 278 V N 0.616 120.591 119.914 0.102 0.000 2.638 278 V HA 0.744 4.863 4.120 -0.002 0.000 0.306 278 V C 0.872 177.027 176.094 0.102 0.000 1.052 278 V CA -0.374 62.000 62.300 0.122 0.000 0.885 278 V CB 1.859 33.781 31.823 0.165 0.000 0.999 278 V HN 1.130 nan 8.190 nan 0.000 0.424 279 S N 3.420 119.141 115.700 0.035 0.000 2.572 279 S HA 0.192 4.661 4.470 -0.002 0.000 0.279 279 S C 1.146 175.758 174.600 0.019 0.000 1.341 279 S CA -0.236 57.950 58.200 -0.024 0.000 1.043 279 S CB 1.386 64.583 63.200 -0.005 0.000 0.887 279 S HN 0.503 nan 8.310 nan 0.000 0.516 280 V N 3.502 123.370 119.914 -0.077 0.000 2.407 280 V HA -0.153 3.965 4.120 -0.002 0.000 0.248 280 V C 2.324 178.471 176.094 0.088 0.000 1.055 280 V CA 1.918 64.222 62.300 0.008 0.000 1.049 280 V CB -1.322 30.461 31.823 -0.067 0.000 0.662 280 V HN 0.880 nan 8.190 nan 0.000 0.455 281 L N 0.587 121.841 121.223 0.052 0.000 1.970 281 L HA -0.239 4.100 4.340 -0.002 0.000 0.212 281 L C 2.182 179.105 176.870 0.089 0.000 1.071 281 L CA 2.465 57.341 54.840 0.061 0.000 0.751 281 L CB -0.684 41.398 42.059 0.038 0.000 0.889 281 L HN 0.280 nan 8.230 nan 0.000 0.432 282 D N -0.024 120.430 120.400 0.089 0.000 2.104 282 D HA -0.219 4.420 4.640 -0.002 0.000 0.194 282 D C 2.223 178.616 176.300 0.155 0.000 0.994 282 D CA 1.599 55.663 54.000 0.107 0.000 0.830 282 D CB -0.471 40.386 40.800 0.094 0.000 0.959 282 D HN 0.547 nan 8.370 nan 0.000 0.452 283 A N 0.811 123.744 122.820 0.189 0.000 1.870 283 A HA -0.263 4.056 4.320 -0.002 0.000 0.219 283 A C 1.017 178.746 177.584 0.241 0.000 1.224 283 A CA 1.999 54.161 52.037 0.208 0.000 0.650 283 A CB -0.698 18.488 19.000 0.309 0.000 0.836 283 A HN 0.301 nan 8.150 nan 0.000 0.454 284 D N -2.631 117.892 120.400 0.206 0.000 2.812 284 D HA -0.142 4.497 4.640 -0.002 0.000 0.237 284 D C 0.242 176.685 176.300 0.238 0.000 1.162 284 D CA 0.771 54.887 54.000 0.193 0.000 0.740 284 D CB -1.390 39.506 40.800 0.160 0.000 1.000 284 D HN 0.295 nan 8.370 nan 0.000 0.416 285 I N 0.893 121.599 120.570 0.226 0.000 2.252 285 I HA -0.185 3.984 4.170 -0.002 0.000 0.245 285 I C 2.317 178.555 176.117 0.202 0.000 1.102 285 I CA 1.223 62.657 61.300 0.224 0.000 1.385 285 I CB -0.348 37.736 38.000 0.139 0.000 1.064 285 I HN 0.524 nan 8.210 nan 0.000 0.414 286 H N 0.375 119.507 119.070 0.103 0.000 2.326 286 H HA -0.164 4.391 4.556 -0.002 0.000 0.301 286 H C 1.597 176.965 175.328 0.066 0.000 1.081 286 H CA 1.809 57.902 56.048 0.075 0.000 1.334 286 H CB 0.037 29.835 29.762 0.060 0.000 1.385 286 H HN 0.321 nan 8.280 nan 0.000 0.504 287 D N 0.019 120.540 120.400 0.202 0.000 2.218 287 D HA -0.100 4.538 4.640 -0.002 0.000 0.204 287 D C 2.216 178.536 176.300 0.033 0.000 0.976 287 D CA 0.711 54.778 54.000 0.111 0.000 0.853 287 D CB 0.431 41.301 40.800 0.117 0.000 0.939 287 D HN 0.235 nan 8.370 nan 0.000 0.481 288 V N -0.228 119.717 119.914 0.051 0.000 2.446 288 V HA -0.095 4.023 4.120 -0.002 0.000 0.244 288 V C 2.325 178.388 176.094 -0.052 0.000 1.039 288 V CA 1.489 63.774 62.300 -0.025 0.000 1.045 288 V CB 0.339 32.112 31.823 -0.083 0.000 0.681 288 V HN 0.148 nan 8.190 nan 0.000 0.459 289 T N -2.180 112.369 114.554 -0.007 0.000 2.999 289 T HA 0.317 4.666 4.350 -0.002 0.000 0.247 289 T C 1.288 175.932 174.700 -0.094 0.000 1.012 289 T CA 1.233 63.322 62.100 -0.018 0.000 1.048 289 T CB 0.498 69.413 68.868 0.079 0.000 1.020 289 T HN 0.730 nan 8.240 nan 0.000 0.478 290 G N 0.865 109.540 108.800 -0.209 0.000 2.159 290 G HA2 -0.168 3.790 3.960 -0.002 0.000 0.227 290 G HA3 -0.168 3.790 3.960 -0.002 0.000 0.227 290 G C 0.085 174.772 174.900 -0.355 0.000 0.986 290 G CA 0.146 44.984 45.100 -0.437 0.000 0.651 290 G HN 0.607 nan 8.290 nan 0.000 0.523 291 V N 1.853 121.689 119.914 -0.130 0.000 2.439 291 V HA 0.548 4.666 4.120 -0.002 0.000 0.282 291 V C 0.890 177.120 176.094 0.227 0.000 1.039 291 V CA -0.850 61.474 62.300 0.040 0.000 0.913 291 V CB 1.339 33.189 31.823 0.044 0.000 0.983 291 V HN 0.287 nan 8.190 nan 0.000 0.460 292 I N 6.961 127.722 120.570 0.319 0.000 2.406 292 I HA 0.145 4.314 4.170 -0.002 0.000 0.293 292 I C 0.280 176.492 176.117 0.159 0.000 1.101 292 I CA -0.140 61.337 61.300 0.296 0.000 1.334 292 I CB 0.493 38.603 38.000 0.184 0.000 1.421 292 I HN 0.473 nan 8.210 nan 0.000 0.513 293 I N 9.904 130.560 120.570 0.144 0.000 2.581 293 I HA 0.052 4.220 4.170 -0.002 0.000 0.285 293 I C 0.185 176.343 176.117 0.069 0.000 1.129 293 I CA 0.181 61.545 61.300 0.107 0.000 1.397 293 I CB 0.030 38.109 38.000 0.131 0.000 1.399 293 I HN 0.462 nan 8.210 nan 0.000 0.537 294 I N 7.136 127.741 120.570 0.057 0.000 2.862 294 I HA 0.747 4.915 4.170 -0.002 0.000 0.285 294 I C -0.183 175.942 176.117 0.014 0.000 1.339 294 I CA 0.101 61.418 61.300 0.029 0.000 1.002 294 I CB -0.157 37.863 38.000 0.033 0.000 1.618 294 I HN 0.846 nan 8.210 nan 0.000 0.593 295 G N 3.119 111.915 108.800 -0.006 0.000 2.674 295 G HA2 0.099 4.058 3.960 -0.002 0.000 0.686 295 G HA3 0.099 4.058 3.960 -0.002 0.000 0.686 295 G C -1.729 173.158 174.900 -0.021 0.000 1.195 295 G CA -0.559 44.519 45.100 -0.036 0.000 0.776 295 G HN 0.598 nan 8.290 nan 0.000 0.654 296 V N 1.465 121.334 119.914 -0.074 0.000 2.525 296 V HA 0.782 4.901 4.120 -0.002 0.000 0.299 296 V C 1.035 177.117 176.094 -0.021 0.000 1.034 296 V CA 0.037 62.321 62.300 -0.028 0.000 0.863 296 V CB 1.765 33.550 31.823 -0.064 0.000 0.999 296 V HN 1.728 nan 8.190 nan 0.000 0.423 297 G N 3.753 112.572 108.800 0.031 0.000 2.390 297 G HA2 0.631 4.590 3.960 -0.002 0.000 0.270 297 G HA3 0.631 4.590 3.960 -0.002 0.000 0.270 297 G C -0.459 174.484 174.900 0.071 0.000 1.211 297 G CA -0.331 44.791 45.100 0.037 0.000 0.842 297 G HN 0.707 nan 8.290 nan 0.000 0.519 298 R N 1.414 121.954 120.500 0.066 0.000 2.566 298 R HA 0.443 4.782 4.340 -0.002 0.000 0.271 298 R C 0.525 176.859 176.300 0.057 0.000 1.071 298 R CA -0.076 56.074 56.100 0.084 0.000 0.915 298 R CB 1.088 31.468 30.300 0.132 0.000 1.228 298 R HN 1.279 nan 8.270 nan 0.000 0.449 299 G N 4.293 113.121 108.800 0.047 0.000 2.467 299 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.302 299 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.302 299 G C 0.089 175.005 174.900 0.027 0.000 0.930 299 G CA 1.221 46.341 45.100 0.034 0.000 1.008 299 G HN 0.984 nan 8.290 nan 0.000 0.512 300 D N -1.775 118.639 120.400 0.025 0.000 3.017 300 D HA -0.176 4.463 4.640 -0.002 0.000 0.220 300 D C 0.324 176.633 176.300 0.016 0.000 1.141 300 D CA 1.593 55.604 54.000 0.018 0.000 0.848 300 D CB -1.435 39.373 40.800 0.013 0.000 1.102 300 D HN 1.083 nan 8.370 nan 0.000 0.427 301 E N 0.155 120.366 120.200 0.019 0.000 2.265 301 E HA 0.474 4.823 4.350 -0.002 0.000 0.262 301 E C -0.633 175.970 176.600 0.006 0.000 0.889 301 E CA -1.084 55.323 56.400 0.012 0.000 0.789 301 E CB 1.927 31.635 29.700 0.013 0.000 1.221 301 E HN 0.030 nan 8.360 nan 0.000 0.414 302 L N 4.559 125.781 121.223 -0.002 0.000 2.360 302 L HA 0.333 4.672 4.340 -0.002 0.000 0.276 302 L C -0.707 176.141 176.870 -0.037 0.000 1.121 302 L CA 0.003 54.834 54.840 -0.015 0.000 0.845 302 L CB 0.480 42.535 42.059 -0.007 0.000 1.143 302 L HN 0.768 nan 8.230 nan 0.000 0.452 303 I N 7.012 127.537 120.570 -0.076 0.000 2.541 303 I HA 0.205 4.373 4.170 -0.002 0.000 0.295 303 I C 0.180 176.225 176.117 -0.121 0.000 1.137 303 I CA -0.423 60.808 61.300 -0.114 0.000 1.256 303 I CB -0.451 37.429 38.000 -0.200 0.000 1.648 303 I HN 0.544 nan 8.210 nan 0.000 0.570 304 I N 3.796 124.324 120.570 -0.071 0.000 3.076 304 I HA -0.220 3.949 4.170 -0.002 0.000 0.321 304 I C 1.033 177.108 176.117 -0.071 0.000 1.216 304 I CA 0.941 62.207 61.300 -0.056 0.000 1.460 304 I CB -0.099 37.881 38.000 -0.033 0.000 1.313 304 I HN 0.618 nan 8.210 nan 0.000 0.546 305 D N 5.653 126.014 120.400 -0.065 0.000 3.508 305 D HA -0.124 4.515 4.640 -0.002 0.000 0.232 305 D C -2.330 173.911 176.300 -0.098 0.000 1.131 305 D CA -0.289 53.671 54.000 -0.066 0.000 1.040 305 D CB 0.095 40.864 40.800 -0.051 0.000 0.879 305 D HN 0.181 nan 8.370 nan 0.000 0.407 306 P HA 0.393 nan 4.420 nan 0.000 0.282 306 P C -2.419 174.803 177.300 -0.130 0.000 1.249 306 P CA -1.262 61.704 63.100 -0.223 0.000 0.806 306 P CB 0.569 32.012 31.700 -0.429 0.000 0.984 307 P HA 0.113 nan 4.420 nan 0.000 0.275 307 P C 0.672 177.965 177.300 -0.011 0.000 1.227 307 P CA -0.378 62.704 63.100 -0.030 0.000 0.781 307 P CB 0.831 32.528 31.700 -0.005 0.000 0.906 308 R N 2.537 123.033 120.500 -0.007 0.000 2.377 308 R HA -0.093 4.246 4.340 -0.002 0.000 0.207 308 R C 0.114 176.414 176.300 0.001 0.000 1.075 308 R CA 1.157 57.257 56.100 -0.000 0.000 1.035 308 R CB -0.939 29.366 30.300 0.009 0.000 0.857 308 R HN 0.473 nan 8.270 nan 0.000 0.475 309 D N -1.150 119.255 120.400 0.008 0.000 2.395 309 D HA -0.089 4.550 4.640 -0.002 0.000 0.213 309 D C -0.333 175.963 176.300 -0.006 0.000 1.110 309 D CA -0.601 53.397 54.000 -0.002 0.000 0.835 309 D CB -0.508 40.291 40.800 -0.000 0.000 0.965 309 D HN 0.250 nan 8.370 nan 0.000 0.505 310 Y N 2.480 122.687 120.300 -0.156 0.000 2.404 310 Y HA 0.254 4.803 4.550 -0.002 0.000 0.344 310 Y C 0.398 176.114 175.900 -0.306 0.000 0.995 310 Y CA -0.822 57.150 58.100 -0.213 0.000 1.201 310 Y CB 0.896 39.207 38.460 -0.249 0.000 1.151 310 Y HN -0.125 nan 8.280 nan 0.000 0.517 311 S N 6.143 121.485 115.700 -0.596 0.000 2.564 311 S HA 0.266 4.735 4.470 -0.002 0.000 0.278 311 S C -0.554 173.630 174.600 -0.694 0.000 1.333 311 S CA -0.526 57.384 58.200 -0.484 0.000 1.048 311 S CB -0.061 62.954 63.200 -0.309 0.000 0.900 311 S HN 0.574 nan 8.310 nan 0.000 0.505 312 F N 3.857 123.712 119.950 -0.158 0.000 2.456 312 F HA 0.415 4.940 4.527 -0.002 0.000 0.358 312 F C 1.326 177.068 175.800 -0.097 0.000 1.095 312 F CA -0.470 57.498 58.000 -0.053 0.000 1.216 312 F CB 0.793 39.801 39.000 0.013 0.000 1.125 312 F HN 0.328 nan 8.300 nan 0.000 0.549 313 R N 2.850 123.432 120.500 0.137 0.000 2.343 313 R HA 0.427 4.765 4.340 -0.002 0.000 0.320 313 R C -0.550 175.803 176.300 0.088 0.000 0.956 313 R CA -0.970 55.167 56.100 0.061 0.000 0.836 313 R CB 1.473 31.776 30.300 0.005 0.000 1.151 313 R HN 0.704 nan 8.270 nan 0.000 0.450 314 A N 1.542 124.392 122.820 0.051 0.000 2.524 314 A HA 0.351 4.670 4.320 -0.002 0.000 0.271 314 A C 1.209 178.812 177.584 0.031 0.000 1.097 314 A CA 1.215 53.270 52.037 0.030 0.000 0.791 314 A CB -0.664 18.344 19.000 0.013 0.000 1.028 314 A HN 0.960 nan 8.150 nan 0.000 0.518 315 G N 2.280 111.102 108.800 0.036 0.000 2.672 315 G HA2 -0.104 3.855 3.960 -0.002 0.000 0.197 315 G HA3 -0.104 3.855 3.960 -0.002 0.000 0.197 315 G C -0.117 174.816 174.900 0.055 0.000 0.995 315 G CA 0.043 45.164 45.100 0.036 0.000 0.754 315 G HN 0.646 nan 8.290 nan 0.000 0.505 316 D N 0.166 120.619 120.400 0.088 0.000 2.371 316 D HA 0.563 5.202 4.640 -0.002 0.000 0.242 316 D C 0.046 176.395 176.300 0.080 0.000 1.218 316 D CA 0.427 54.505 54.000 0.130 0.000 0.945 316 D CB 1.210 42.171 40.800 0.267 0.000 1.137 316 D HN 0.118 nan 8.370 nan 0.000 0.464 317 I N 0.920 121.542 120.570 0.086 0.000 2.468 317 I HA 0.217 4.386 4.170 -0.002 0.000 0.284 317 I C -0.265 175.885 176.117 0.054 0.000 1.038 317 I CA -0.297 61.030 61.300 0.045 0.000 1.083 317 I CB 1.442 39.462 38.000 0.034 0.000 1.223 317 I HN 0.165 nan 8.210 nan 0.000 0.443 318 I N 6.456 127.040 120.570 0.024 0.000 2.436 318 I HA 0.154 4.323 4.170 -0.002 0.000 0.289 318 I C -0.086 176.049 176.117 0.030 0.000 1.083 318 I CA -0.044 61.277 61.300 0.034 0.000 1.372 318 I CB 0.465 38.446 38.000 -0.031 0.000 1.408 318 I HN 0.404 nan 8.210 nan 0.000 0.516 319 L N 7.542 128.790 121.223 0.042 0.000 2.259 319 L HA 0.652 4.991 4.340 -0.002 0.000 0.288 319 L C 0.289 177.188 176.870 0.048 0.000 1.051 319 L CA 0.054 54.917 54.840 0.037 0.000 0.824 319 L CB 0.357 42.435 42.059 0.032 0.000 1.206 319 L HN 0.720 nan 8.230 nan 0.000 0.429 320 G N 4.650 113.480 108.800 0.051 0.000 3.015 320 G HA2 0.653 4.612 3.960 -0.002 0.000 0.281 320 G HA3 0.653 4.612 3.960 -0.002 0.000 0.281 320 G C -1.623 173.321 174.900 0.074 0.000 1.386 320 G CA -0.656 44.485 45.100 0.068 0.000 0.959 320 G HN 0.681 nan 8.290 nan 0.000 0.522 321 I N -1.489 119.139 120.570 0.096 0.000 2.569 321 I HA 0.891 5.060 4.170 -0.002 0.000 0.290 321 I C -0.029 176.140 176.117 0.087 0.000 1.088 321 I CA -0.136 61.220 61.300 0.093 0.000 1.047 321 I CB 2.004 40.092 38.000 0.147 0.000 1.237 321 I HN 1.246 nan 8.210 nan 0.000 0.421 322 G N 4.908 113.734 108.800 0.044 0.000 2.335 322 G HA2 0.266 4.225 3.960 -0.002 0.000 0.291 322 G HA3 0.266 4.225 3.960 -0.002 0.000 0.291 322 G C -1.744 173.157 174.900 0.002 0.000 1.261 322 G CA -0.911 44.207 45.100 0.030 0.000 0.871 322 G HN 0.562 nan 8.290 nan 0.000 0.491 323 K N 0.343 120.742 120.400 -0.002 0.000 2.106 323 K HA 0.470 4.789 4.320 -0.002 0.000 0.246 323 K C -1.746 174.848 176.600 -0.009 0.000 0.987 323 K CA -1.786 54.495 56.287 -0.010 0.000 0.904 323 K CB 2.016 34.509 32.500 -0.011 0.000 1.071 323 K HN 0.056 nan 8.250 nan 0.000 0.453 324 P HA -0.025 nan 4.420 nan 0.000 0.222 324 P C 0.457 177.753 177.300 -0.008 0.000 1.153 324 P CA 1.009 64.104 63.100 -0.008 0.000 0.798 324 P CB 0.436 32.131 31.700 -0.009 0.000 0.796 325 E N 0.626 120.819 120.200 -0.010 0.000 2.012 325 E HA -0.206 4.143 4.350 -0.002 0.000 0.197 325 E C 1.967 178.560 176.600 -0.011 0.000 1.007 325 E CA 1.367 57.760 56.400 -0.012 0.000 0.816 325 E CB -0.915 28.776 29.700 -0.015 0.000 0.762 325 E HN 0.335 nan 8.360 nan 0.000 0.451 326 E N 0.176 120.366 120.200 -0.016 0.000 2.113 326 E HA -0.278 4.071 4.350 -0.002 0.000 0.210 326 E C 2.166 178.765 176.600 -0.002 0.000 1.040 326 E CA 1.682 58.071 56.400 -0.018 0.000 0.847 326 E CB -0.445 29.241 29.700 -0.024 0.000 0.755 326 E HN 0.290 nan 8.360 nan 0.000 0.459 327 I N 0.751 121.322 120.570 0.000 0.000 2.202 327 I HA -0.229 3.940 4.170 -0.002 0.000 0.242 327 I C 2.600 178.721 176.117 0.007 0.000 1.091 327 I CA 0.851 62.154 61.300 0.005 0.000 1.368 327 I CB -0.271 37.730 38.000 0.002 0.000 1.058 327 I HN 0.005 nan 8.210 nan 0.000 0.410 328 E N 1.430 121.632 120.200 0.003 0.000 2.035 328 E HA -0.249 4.100 4.350 -0.002 0.000 0.204 328 E C 2.306 178.915 176.600 0.015 0.000 1.025 328 E CA 1.648 58.051 56.400 0.005 0.000 0.835 328 E CB -0.302 29.398 29.700 0.000 0.000 0.764 328 E HN 0.357 nan 8.360 nan 0.000 0.457 329 R N 0.169 120.677 120.500 0.013 0.000 2.134 329 R HA -0.183 4.156 4.340 -0.002 0.000 0.248 329 R C 2.681 179.024 176.300 0.071 0.000 1.143 329 R CA 1.500 57.614 56.100 0.023 0.000 0.957 329 R CB -0.648 29.654 30.300 0.003 0.000 0.867 329 R HN 0.235 nan 8.270 nan 0.000 0.441 330 L N 1.206 122.468 121.223 0.064 0.000 1.971 330 L HA -0.282 4.056 4.340 -0.002 0.000 0.215 330 L C 2.316 179.215 176.870 0.048 0.000 1.072 330 L CA 1.807 56.690 54.840 0.072 0.000 0.758 330 L CB -0.330 41.743 42.059 0.024 0.000 0.889 330 L HN 0.233 nan 8.230 nan 0.000 0.433 331 K N -0.330 120.082 120.400 0.019 0.000 2.089 331 K HA -0.235 4.084 4.320 -0.002 0.000 0.210 331 K C 1.771 178.384 176.600 0.023 0.000 1.048 331 K CA 1.879 58.169 56.287 0.006 0.000 0.926 331 K CB -0.381 32.121 32.500 0.003 0.000 0.714 331 K HN 0.475 nan 8.250 nan 0.000 0.448 332 N N 0.240 118.969 118.700 0.047 0.000 2.171 332 N HA -0.173 4.566 4.740 -0.002 0.000 0.184 332 N C 1.713 177.290 175.510 0.113 0.000 1.021 332 N CA 1.045 54.129 53.050 0.056 0.000 0.854 332 N CB -0.303 38.207 38.487 0.039 0.000 0.994 332 N HN 0.360 nan 8.380 nan 0.000 0.426 333 Y N 1.706 121.986 120.300 -0.034 0.000 2.181 333 Y HA -0.082 4.467 4.550 -0.002 0.000 0.288 333 Y C 1.375 177.246 175.900 -0.048 0.000 1.146 333 Y CA 0.890 58.969 58.100 -0.036 0.000 1.164 333 Y CB 0.105 38.543 38.460 -0.038 0.000 0.982 333 Y HN -0.089 nan 8.280 nan 0.000 0.515 334 I N 0.493 121.056 120.570 -0.013 0.000 3.826 334 I HA 0.082 4.251 4.170 -0.002 0.000 0.319 334 I C 0.113 176.192 176.117 -0.062 0.000 1.394 334 I CA -0.164 61.047 61.300 -0.148 0.000 1.197 334 I CB -0.113 37.747 38.000 -0.233 0.000 1.096 334 I HN -0.063 nan 8.210 nan 0.000 0.409 335 S N 1.493 117.194 115.700 0.001 0.000 2.610 335 S HA 0.672 5.141 4.470 -0.002 0.000 0.273 335 S C 0.836 175.438 174.600 0.004 0.000 1.274 335 S CA -0.675 57.526 58.200 0.001 0.000 1.023 335 S CB 1.452 64.661 63.200 0.015 0.000 0.962 335 S HN 0.437 nan 8.310 nan 0.000 0.523 336 A N 0.000 122.819 122.820 -0.001 0.000 2.254 336 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 336 A CA 0.000 52.039 52.037 0.003 0.000 0.836 336 A CB 0.000 19.001 19.000 0.001 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486