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 2xs6_1_A DATA FIRST_RESID 109 DATA SEQUENCE LTLPDLPEQF SPPDVAPPLL VKLVEAIERT GLDSESHYRP ELPAPRTDWS DATA SEQUENCE LSDVDQWDTA ALADGIKSFL LALPAPLVTP EASAEARRAL REAXXPVGPA DATA SEQUENCE LEPPTLPLHR ALTLRFLLQH LGRVARRAPA LGPAVRALGA TFGPLLLRXX DATA SEQUENCE XXXXXXXXXX XXXXXXPSPD FPALLVEKLL QEHLEE 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 109 L HA 0.000 nan 4.340 nan 0.000 0.249 109 L C 0.000 176.944 176.870 0.124 0.000 1.165 109 L CA 0.000 54.911 54.840 0.119 0.000 0.813 109 L CB 0.000 42.150 42.059 0.152 0.000 0.961 110 T N 1.780 116.369 114.554 0.058 0.000 2.749 110 T HA 0.601 4.963 4.350 0.021 0.000 0.287 110 T C 0.370 175.038 174.700 -0.053 0.000 0.970 110 T CA -0.351 61.745 62.100 -0.006 0.000 0.980 110 T CB 1.908 70.765 68.868 -0.019 0.000 0.924 110 T HN 0.182 nan 8.240 nan 0.000 0.456 111 L N 4.273 125.403 121.223 -0.156 0.000 2.472 111 L HA 0.317 4.670 4.340 0.021 0.000 0.260 111 L C -1.763 175.008 176.870 -0.165 0.000 1.209 111 L CA -2.108 52.594 54.840 -0.230 0.000 0.817 111 L CB 0.141 41.928 42.059 -0.454 0.000 1.106 111 L HN 0.361 nan 8.230 nan 0.000 0.479 112 P HA -0.004 nan 4.420 nan 0.000 0.269 112 P C -0.963 176.258 177.300 -0.132 0.000 1.217 112 P CA -0.274 62.761 63.100 -0.108 0.000 0.783 112 P CB 0.368 32.019 31.700 -0.082 0.000 0.898 113 D N 0.193 120.522 120.400 -0.118 0.000 2.368 113 D HA 0.010 4.663 4.640 0.021 0.000 0.240 113 D C 1.397 177.617 176.300 -0.133 0.000 1.169 113 D CA 0.057 53.982 54.000 -0.125 0.000 0.906 113 D CB 0.463 41.195 40.800 -0.115 0.000 1.187 113 D HN 0.206 nan 8.370 nan 0.000 0.435 114 L N 2.396 123.554 121.223 -0.109 0.000 2.079 114 L HA -0.119 4.234 4.340 0.021 0.000 0.210 114 L C -0.739 175.900 176.870 -0.385 0.000 1.081 114 L CA 0.974 55.781 54.840 -0.055 0.000 0.752 114 L CB -1.216 40.908 42.059 0.108 0.000 0.896 114 L HN 0.450 nan 8.230 nan 0.000 0.433 115 P HA -0.143 nan 4.420 nan 0.000 0.222 115 P C 1.001 177.967 177.300 -0.555 0.000 1.147 115 P CA 1.120 63.566 63.100 -1.090 0.000 0.790 115 P CB 0.109 31.402 31.700 -0.679 0.000 0.780 116 E N -1.357 118.663 120.200 -0.300 0.000 2.478 116 E HA 0.002 4.364 4.350 0.021 0.000 0.194 116 E C 1.823 178.370 176.600 -0.087 0.000 1.045 116 E CA 0.476 56.778 56.400 -0.163 0.000 0.868 116 E CB -0.289 29.342 29.700 -0.115 0.000 0.885 116 E HN 0.361 nan 8.360 nan 0.000 0.505 117 Q N -0.911 118.858 119.800 -0.052 0.000 2.297 117 Q HA 0.162 4.515 4.340 0.021 0.000 0.203 117 Q C 0.040 176.177 176.000 0.227 0.000 0.931 117 Q CA 0.459 56.322 55.803 0.099 0.000 0.885 117 Q CB 0.515 29.371 28.738 0.195 0.000 0.991 117 Q HN 0.283 nan 8.270 nan 0.000 0.498 118 F N -2.525 117.433 119.950 0.013 0.000 2.686 118 F HA 0.688 5.228 4.527 0.021 0.000 0.311 118 F C -1.322 174.571 175.800 0.155 0.000 1.128 118 F CA -1.130 56.902 58.000 0.054 0.000 0.946 118 F CB 1.298 40.316 39.000 0.031 0.000 1.336 118 F HN -0.391 nan 8.300 nan 0.000 0.457 119 S N 1.076 116.854 115.700 0.131 0.000 2.569 119 S HA 0.642 5.125 4.470 0.021 0.000 0.280 119 S C -3.064 171.609 174.600 0.123 0.000 1.111 119 S CA -1.425 56.806 58.200 0.051 0.000 0.887 119 S CB 2.187 65.410 63.200 0.038 0.000 1.095 119 S HN 0.485 nan 8.310 nan 0.000 0.476 120 P HA 0.094 nan 4.420 nan 0.000 0.263 120 P C -1.692 175.633 177.300 0.041 0.000 1.175 120 P CA -0.618 62.509 63.100 0.046 0.000 0.761 120 P CB -0.064 31.628 31.700 -0.012 0.000 0.794 121 P HA 0.079 nan 4.420 nan 0.000 0.253 121 P C -0.415 176.910 177.300 0.042 0.000 1.260 121 P CA 0.471 63.591 63.100 0.033 0.000 0.800 121 P CB 0.373 32.083 31.700 0.017 0.000 1.162 122 D N 0.792 121.241 120.400 0.083 0.000 2.382 122 D HA 0.051 4.704 4.640 0.021 0.000 0.245 122 D C 1.343 177.697 176.300 0.090 0.000 1.120 122 D CA -0.049 53.985 54.000 0.057 0.000 0.890 122 D CB 2.186 43.041 40.800 0.091 0.000 1.201 122 D HN -0.037 nan 8.370 nan 0.000 0.433 123 V N -1.390 118.450 119.914 -0.123 0.000 3.477 123 V HA 0.670 4.802 4.120 0.021 0.000 0.297 123 V C 0.189 176.013 176.094 -0.450 0.000 1.433 123 V CA 0.036 62.263 62.300 -0.120 0.000 1.052 123 V CB -0.153 31.637 31.823 -0.056 0.000 0.895 123 V HN 0.576 nan 8.190 nan 0.000 0.438 124 A N 0.072 122.287 122.820 -1.010 0.000 2.608 124 A HA 0.830 5.163 4.320 0.021 0.000 0.292 124 A C -3.424 173.250 177.584 -1.518 0.000 1.066 124 A CA -1.330 49.924 52.037 -1.305 0.000 0.676 124 A CB 0.975 19.165 19.000 -1.350 0.000 1.277 124 A HN 0.064 nan 8.150 nan 0.000 0.413 125 P HA 0.279 nan 4.420 nan 0.000 0.271 125 P C -2.068 174.943 177.300 -0.481 0.000 1.226 125 P CA -0.961 61.828 63.100 -0.518 0.000 0.765 125 P CB 0.406 32.054 31.700 -0.086 0.000 0.835 126 P HA -0.185 nan 4.420 nan 0.000 0.217 126 P C 1.435 178.589 177.300 -0.244 0.000 1.151 126 P CA 1.442 64.395 63.100 -0.245 0.000 0.849 126 P CB -0.184 31.446 31.700 -0.117 0.000 0.787 127 L N -1.911 119.178 121.223 -0.223 0.000 2.046 127 L HA -0.181 4.171 4.340 0.021 0.000 0.208 127 L C 2.392 179.034 176.870 -0.380 0.000 1.077 127 L CA 1.075 55.793 54.840 -0.203 0.000 0.747 127 L CB -1.020 40.977 42.059 -0.103 0.000 0.896 127 L HN 0.009 nan 8.230 nan 0.000 0.432 128 L N -0.646 120.144 121.223 -0.722 0.000 2.056 128 L HA -0.131 4.222 4.340 0.021 0.000 0.207 128 L C 2.370 179.054 176.870 -0.310 0.000 1.078 128 L CA 1.506 55.953 54.840 -0.655 0.000 0.749 128 L CB -0.332 41.236 42.059 -0.817 0.000 0.901 128 L HN -0.083 nan 8.230 nan 0.000 0.433 129 V N -0.293 119.370 119.914 -0.418 0.000 2.287 129 V HA -0.333 3.799 4.120 0.021 0.000 0.248 129 V C 2.599 178.619 176.094 -0.123 0.000 1.053 129 V CA 2.076 64.201 62.300 -0.292 0.000 1.027 129 V CB -0.662 30.892 31.823 -0.448 0.000 0.646 129 V HN 0.448 nan 8.190 nan 0.000 0.447 130 K N -0.380 119.920 120.400 -0.167 0.000 2.057 130 K HA -0.125 4.207 4.320 0.021 0.000 0.207 130 K C 2.110 178.626 176.600 -0.140 0.000 1.049 130 K CA 1.406 57.609 56.287 -0.140 0.000 0.931 130 K CB -0.305 32.106 32.500 -0.149 0.000 0.714 130 K HN 0.352 nan 8.250 nan 0.000 0.440 131 L N 0.339 121.479 121.223 -0.139 0.000 2.056 131 L HA -0.183 4.170 4.340 0.021 0.000 0.207 131 L C 2.323 179.127 176.870 -0.110 0.000 1.078 131 L CA 0.840 55.614 54.840 -0.110 0.000 0.749 131 L CB -0.372 41.662 42.059 -0.041 0.000 0.901 131 L HN -0.007 nan 8.230 nan 0.000 0.433 132 V N -0.289 119.544 119.914 -0.136 0.000 2.307 132 V HA -0.246 3.887 4.120 0.021 0.000 0.245 132 V C 2.374 178.397 176.094 -0.119 0.000 1.045 132 V CA 1.727 63.881 62.300 -0.244 0.000 1.024 132 V CB -0.405 31.283 31.823 -0.224 0.000 0.651 132 V HN 0.438 nan 8.190 nan 0.000 0.449 133 E N 0.243 120.418 120.200 -0.042 0.000 2.077 133 E HA -0.205 4.157 4.350 0.021 0.000 0.193 133 E C 2.335 178.916 176.600 -0.031 0.000 0.989 133 E CA 1.300 57.687 56.400 -0.023 0.000 0.800 133 E CB -0.339 29.354 29.700 -0.012 0.000 0.746 133 E HN 0.594 nan 8.360 nan 0.000 0.452 134 A N 1.463 124.252 122.820 -0.052 0.000 1.865 134 A HA -0.203 4.129 4.320 0.021 0.000 0.217 134 A C 2.206 179.794 177.584 0.007 0.000 1.191 134 A CA 1.225 53.236 52.037 -0.044 0.000 0.623 134 A CB -0.619 18.323 19.000 -0.097 0.000 0.826 134 A HN 0.273 nan 8.150 nan 0.000 0.444 135 I N -0.654 119.929 120.570 0.022 0.000 2.546 135 I HA -0.178 4.005 4.170 0.021 0.000 0.255 135 I C 2.063 178.250 176.117 0.117 0.000 1.163 135 I CA 1.283 62.645 61.300 0.103 0.000 1.457 135 I CB -0.112 37.984 38.000 0.159 0.000 1.092 135 I HN 0.438 nan 8.210 nan 0.000 0.434 136 E N -0.013 120.225 120.200 0.064 0.000 2.371 136 E HA -0.089 4.273 4.350 0.021 0.000 0.194 136 E C 2.066 178.689 176.600 0.039 0.000 1.012 136 E CA 0.207 56.641 56.400 0.058 0.000 0.860 136 E CB 0.187 29.906 29.700 0.032 0.000 0.811 136 E HN 0.477 nan 8.360 nan 0.000 0.502 137 R N 0.181 120.699 120.500 0.031 0.000 2.093 137 R HA -0.048 4.305 4.340 0.021 0.000 0.224 137 R C 2.437 178.759 176.300 0.038 0.000 1.101 137 R CA 1.791 57.906 56.100 0.025 0.000 0.979 137 R CB -0.024 30.283 30.300 0.013 0.000 0.877 137 R HN 0.203 nan 8.270 nan 0.000 0.441 138 T N -3.729 110.858 114.554 0.054 0.000 3.044 138 T HA 0.122 4.484 4.350 0.021 0.000 0.237 138 T C 1.290 176.038 174.700 0.080 0.000 1.001 138 T CA 0.625 62.762 62.100 0.061 0.000 1.160 138 T CB 0.449 69.357 68.868 0.066 0.000 0.889 138 T HN 0.211 nan 8.240 nan 0.000 0.442 139 G N 0.626 109.495 108.800 0.116 0.000 4.855 139 G HA2 0.549 4.522 3.960 0.021 0.000 0.275 139 G HA3 0.549 4.522 3.960 0.021 0.000 0.275 139 G C 0.500 175.555 174.900 0.258 0.000 1.282 139 G CA -0.407 44.781 45.100 0.148 0.000 0.930 139 G HN 0.378 nan 8.290 nan 0.000 0.575 140 L N -0.721 120.618 121.223 0.193 0.000 2.217 140 L HA 0.065 4.417 4.340 0.021 0.000 0.211 140 L C 1.326 178.327 176.870 0.219 0.000 1.107 140 L CA 0.594 55.542 54.840 0.181 0.000 0.783 140 L CB 0.267 42.357 42.059 0.051 0.000 0.919 140 L HN 0.124 nan 8.230 nan 0.000 0.442 141 D N -0.410 120.091 120.400 0.168 0.000 2.344 141 D HA 0.007 4.660 4.640 0.021 0.000 0.242 141 D C 0.565 176.960 176.300 0.158 0.000 1.159 141 D CA 0.270 54.356 54.000 0.144 0.000 0.859 141 D CB 0.161 41.014 40.800 0.088 0.000 0.925 141 D HN -0.004 nan 8.370 nan 0.000 0.510 142 S N -0.254 115.571 115.700 0.207 0.000 2.541 142 S HA 0.144 4.627 4.470 0.021 0.000 0.283 142 S C 1.089 175.778 174.600 0.149 0.000 1.196 142 S CA -0.571 57.680 58.200 0.085 0.000 1.062 142 S CB 1.384 64.537 63.200 -0.080 0.000 1.009 142 S HN -0.008 nan 8.310 nan 0.000 0.502 143 E N 2.138 122.408 120.200 0.118 0.000 2.482 143 E HA -0.020 4.343 4.350 0.021 0.000 0.196 143 E C 1.482 178.196 176.600 0.191 0.000 1.047 143 E CA 0.290 56.821 56.400 0.218 0.000 0.869 143 E CB 0.090 29.840 29.700 0.083 0.000 0.836 143 E HN 0.567 nan 8.360 nan 0.000 0.520 144 S N 0.400 116.068 115.700 -0.054 0.000 2.402 144 S HA -0.136 4.346 4.470 0.021 0.000 0.229 144 S C 1.530 176.087 174.600 -0.072 0.000 1.021 144 S CA 0.671 58.813 58.200 -0.096 0.000 0.974 144 S CB -0.237 62.865 63.200 -0.162 0.000 0.800 144 S HN 0.459 nan 8.310 nan 0.000 0.484 145 H N -0.312 118.820 119.070 0.104 0.000 2.421 145 H HA -0.067 4.501 4.556 0.019 0.000 0.298 145 H C 1.142 176.454 175.328 -0.026 0.000 1.087 145 H CA 1.181 57.244 56.048 0.025 0.000 1.330 145 H CB -0.498 29.167 29.762 -0.162 0.000 1.388 145 H HN 0.541 nan 8.280 nan 0.000 0.526 146 Y N 0.747 121.166 120.300 0.199 0.000 2.529 146 Y HA 0.125 4.685 4.550 0.017 0.000 0.290 146 Y C 0.947 176.869 175.900 0.037 0.000 1.177 146 Y CA -0.094 58.083 58.100 0.127 0.000 1.305 146 Y CB 0.163 38.683 38.460 0.100 0.000 1.047 146 Y HN -0.125 nan 8.280 nan 0.000 0.522 147 R N 2.356 122.925 120.500 0.116 0.000 2.216 147 R HA 0.114 4.466 4.340 0.021 0.000 0.332 147 R C -1.789 174.495 176.300 -0.028 0.000 1.056 147 R CA -1.490 54.637 56.100 0.045 0.000 0.901 147 R CB 0.516 30.833 30.300 0.028 0.000 1.039 147 R HN 0.024 nan 8.270 nan 0.000 0.456 148 P HA -0.012 nan 4.420 nan 0.000 0.241 148 P C -0.616 176.653 177.300 -0.052 0.000 1.191 148 P CA 0.401 63.465 63.100 -0.060 0.000 0.771 148 P CB 0.424 32.108 31.700 -0.026 0.000 0.929 149 E N 0.287 120.467 120.200 -0.033 0.000 2.414 149 E HA 0.151 4.513 4.350 0.021 0.000 0.263 149 E C -0.134 176.447 176.600 -0.032 0.000 1.000 149 E CA -0.084 56.300 56.400 -0.026 0.000 0.914 149 E CB 0.008 29.697 29.700 -0.018 0.000 0.948 149 E HN -0.029 nan 8.360 nan 0.000 0.444 150 L N 5.461 126.670 121.223 -0.023 0.000 2.380 150 L HA 0.268 4.621 4.340 0.021 0.000 0.273 150 L C -1.735 175.128 176.870 -0.012 0.000 1.138 150 L CA -1.578 53.253 54.840 -0.016 0.000 0.832 150 L CB -0.342 41.713 42.059 -0.006 0.000 1.124 150 L HN 0.528 nan 8.230 nan 0.000 0.454 151 P HA 0.250 nan 4.420 nan 0.000 0.274 151 P C -0.917 176.372 177.300 -0.018 0.000 1.256 151 P CA -0.695 62.395 63.100 -0.015 0.000 0.795 151 P CB 0.540 32.237 31.700 -0.005 0.000 1.038 152 A N 1.948 124.744 122.820 -0.039 0.000 2.483 152 A HA 0.330 4.663 4.320 0.021 0.000 0.238 152 A C -1.894 175.669 177.584 -0.034 0.000 1.070 152 A CA -0.816 51.197 52.037 -0.040 0.000 0.770 152 A CB -1.643 17.322 19.000 -0.060 0.000 1.008 152 A HN 0.422 nan 8.150 nan 0.000 0.497 153 P HA 0.197 nan 4.420 nan 0.000 0.267 153 P C -0.285 177.000 177.300 -0.026 0.000 1.209 153 P CA 0.050 63.153 63.100 0.005 0.000 0.763 153 P CB 0.370 32.080 31.700 0.016 0.000 0.816 154 R N 2.219 122.703 120.500 -0.027 0.000 2.308 154 R HA 0.308 4.661 4.340 0.021 0.000 0.305 154 R C 0.812 177.055 176.300 -0.095 0.000 1.053 154 R CA -0.018 55.981 56.100 -0.169 0.000 0.957 154 R CB 0.418 30.456 30.300 -0.435 0.000 1.022 154 R HN 0.545 nan 8.270 nan 0.000 0.461 155 T N -0.952 113.532 114.554 -0.118 0.000 2.969 155 T HA 0.044 4.406 4.350 0.021 0.000 0.250 155 T C 0.286 174.974 174.700 -0.020 0.000 1.021 155 T CA -0.189 61.906 62.100 -0.008 0.000 1.003 155 T CB 0.227 69.100 68.868 0.009 0.000 1.040 155 T HN 0.450 nan 8.240 nan 0.000 0.492 156 D N 0.278 120.593 120.400 -0.142 0.000 2.428 156 D HA 0.225 4.878 4.640 0.021 0.000 0.221 156 D C -1.065 175.144 176.300 -0.152 0.000 1.123 156 D CA -0.859 53.098 54.000 -0.071 0.000 0.869 156 D CB 0.291 41.066 40.800 -0.042 0.000 1.032 156 D HN 0.423 nan 8.370 nan 0.000 0.506 157 W N 2.449 123.815 121.300 0.111 0.000 3.194 157 W HA 0.067 4.738 4.660 0.019 0.000 0.408 157 W C 2.111 178.686 176.519 0.093 0.000 1.072 157 W CA -0.291 57.128 57.345 0.123 0.000 1.953 157 W CB 0.340 29.868 29.460 0.114 0.000 1.091 157 W HN 0.412 nan 8.180 nan 0.000 0.699 158 S N -0.133 115.706 115.700 0.231 0.000 2.402 158 S HA -0.178 4.304 4.470 0.021 0.000 0.229 158 S C 1.329 175.998 174.600 0.115 0.000 1.021 158 S CA 0.659 58.953 58.200 0.156 0.000 0.974 158 S CB -0.472 62.793 63.200 0.109 0.000 0.800 158 S HN 0.351 nan 8.310 nan 0.000 0.484 159 L N 1.528 122.817 121.223 0.110 0.000 3.839 159 L HA -0.248 4.104 4.340 0.021 0.000 0.416 159 L C 1.754 178.582 176.870 -0.070 0.000 1.195 159 L CA 0.382 55.190 54.840 -0.054 0.000 0.946 159 L CB -2.789 39.200 42.059 -0.116 0.000 1.891 159 L HN 0.674 nan 8.230 nan 0.000 0.963 160 S N -0.758 114.960 115.700 0.031 0.000 2.419 160 S HA -0.129 4.354 4.470 0.021 0.000 0.233 160 S C 1.055 175.661 174.600 0.010 0.000 1.016 160 S CA 1.255 59.470 58.200 0.025 0.000 0.974 160 S CB -0.086 63.148 63.200 0.056 0.000 0.786 160 S HN 0.732 nan 8.310 nan 0.000 0.492 161 D N 0.169 120.592 120.400 0.038 0.000 2.650 161 D HA 0.224 4.877 4.640 0.021 0.000 0.265 161 D C 1.022 177.245 176.300 -0.128 0.000 1.339 161 D CA -0.393 53.641 54.000 0.055 0.000 0.816 161 D CB -0.212 40.707 40.800 0.199 0.000 1.091 161 D HN 0.237 nan 8.370 nan 0.000 0.483 162 V N 0.768 120.381 119.914 -0.502 0.000 2.568 162 V HA -0.210 3.923 4.120 0.021 0.000 0.253 162 V C 0.953 176.681 176.094 -0.609 0.000 1.072 162 V CA 2.000 63.590 62.300 -1.183 0.000 1.084 162 V CB -0.178 31.075 31.823 -0.950 0.000 0.676 162 V HN 0.120 nan 8.190 nan 0.000 0.469 163 D N -0.727 119.513 120.400 -0.266 0.000 2.363 163 D HA -0.055 4.598 4.640 0.021 0.000 0.226 163 D C 1.840 178.135 176.300 -0.009 0.000 1.020 163 D CA 0.652 54.584 54.000 -0.113 0.000 0.892 163 D CB 0.151 40.905 40.800 -0.076 0.000 0.900 163 D HN 0.623 nan 8.370 nan 0.000 0.531 164 Q N -0.816 119.019 119.800 0.058 0.000 2.247 164 Q HA 0.037 4.390 4.340 0.021 0.000 0.211 164 Q C -0.049 176.120 176.000 0.283 0.000 0.861 164 Q CA -0.351 55.543 55.803 0.152 0.000 0.949 164 Q CB 0.555 29.384 28.738 0.152 0.000 1.115 164 Q HN 0.145 nan 8.270 nan 0.000 0.507 165 W N 3.160 124.460 121.300 -0.001 0.000 2.170 165 W HA 0.077 4.749 4.660 0.020 0.000 0.336 165 W C 0.461 176.981 176.519 0.001 0.000 1.283 165 W CA -1.489 55.854 57.345 -0.004 0.000 1.224 165 W CB -0.077 29.380 29.460 -0.006 0.000 1.132 165 W HN 0.136 nan 8.180 nan 0.000 0.571 166 D N -0.502 120.014 120.400 0.193 0.000 2.360 166 D HA 0.118 4.770 4.640 0.021 0.000 0.242 166 D C 1.035 177.412 176.300 0.127 0.000 1.184 166 D CA -0.229 53.838 54.000 0.111 0.000 0.930 166 D CB 0.500 41.324 40.800 0.040 0.000 1.161 166 D HN 0.252 nan 8.370 nan 0.000 0.447 167 T N 0.182 114.787 114.554 0.084 0.000 2.833 167 T HA -0.154 4.209 4.350 0.021 0.000 0.269 167 T C 1.919 176.647 174.700 0.047 0.000 1.054 167 T CA 1.418 63.562 62.100 0.073 0.000 1.135 167 T CB -0.475 68.409 68.868 0.025 0.000 0.869 167 T HN 0.583 nan 8.240 nan 0.000 0.466 168 A N 1.557 124.387 122.820 0.017 0.000 1.877 168 A HA 0.174 4.507 4.320 0.021 0.000 0.216 168 A C 2.688 180.282 177.584 0.017 0.000 1.186 168 A CA 1.763 53.798 52.037 -0.003 0.000 0.620 168 A CB -1.163 17.823 19.000 -0.024 0.000 0.822 168 A HN 0.506 nan 8.150 nan 0.000 0.443 169 A N -0.258 122.568 122.820 0.009 0.000 1.908 169 A HA -0.063 4.270 4.320 0.021 0.000 0.218 169 A C 2.184 179.899 177.584 0.220 0.000 1.181 169 A CA 1.586 53.600 52.037 -0.039 0.000 0.627 169 A CB -0.618 18.226 19.000 -0.259 0.000 0.818 169 A HN 0.480 nan 8.150 nan 0.000 0.445 170 L N -0.927 120.504 121.223 0.346 0.000 2.056 170 L HA -0.152 4.200 4.340 0.021 0.000 0.207 170 L C 3.105 180.132 176.870 0.261 0.000 1.078 170 L CA 1.037 56.097 54.840 0.366 0.000 0.749 170 L CB -0.586 41.625 42.059 0.252 0.000 0.901 170 L HN 0.418 nan 8.230 nan 0.000 0.433 171 A N -0.152 122.790 122.820 0.203 0.000 1.902 171 A HA -0.237 4.096 4.320 0.021 0.000 0.217 171 A C 1.949 179.646 177.584 0.188 0.000 1.181 171 A CA 2.002 54.168 52.037 0.214 0.000 0.623 171 A CB -0.553 18.518 19.000 0.119 0.000 0.818 171 A HN 0.339 nan 8.150 nan 0.000 0.443 172 D N -0.313 120.165 120.400 0.129 0.000 2.144 172 D HA -0.084 4.569 4.640 0.021 0.000 0.199 172 D C 2.089 178.490 176.300 0.169 0.000 0.984 172 D CA 1.426 55.484 54.000 0.097 0.000 0.834 172 D CB -0.686 40.125 40.800 0.017 0.000 0.955 172 D HN 0.427 nan 8.370 nan 0.000 0.465 173 G N 0.834 109.780 108.800 0.244 0.000 2.446 173 G HA2 -0.228 3.744 3.960 0.021 0.000 0.217 173 G HA3 -0.228 3.744 3.960 0.021 0.000 0.217 173 G C 1.809 176.969 174.900 0.434 0.000 1.168 173 G CA 0.434 45.745 45.100 0.352 0.000 0.771 173 G HN 0.283 nan 8.290 nan 0.000 0.551 174 I N 0.344 121.119 120.570 0.343 0.000 2.226 174 I HA -0.173 4.010 4.170 0.021 0.000 0.245 174 I C 2.835 179.200 176.117 0.413 0.000 1.100 174 I CA 1.341 62.852 61.300 0.352 0.000 1.374 174 I CB -0.183 37.995 38.000 0.296 0.000 1.057 174 I HN 0.145 nan 8.210 nan 0.000 0.413 175 K N 0.442 121.031 120.400 0.314 0.000 2.057 175 K HA -0.110 4.223 4.320 0.021 0.000 0.207 175 K C 2.274 179.026 176.600 0.254 0.000 1.049 175 K CA 1.618 58.034 56.287 0.215 0.000 0.931 175 K CB -0.198 32.338 32.500 0.060 0.000 0.714 175 K HN 0.145 nan 8.250 nan 0.000 0.440 176 S N 0.850 116.737 115.700 0.311 0.000 2.382 176 S HA -0.148 4.334 4.470 0.021 0.000 0.228 176 S C 1.593 176.520 174.600 0.544 0.000 1.027 176 S CA 1.061 59.492 58.200 0.385 0.000 0.991 176 S CB -0.322 63.091 63.200 0.356 0.000 0.823 176 S HN 0.279 nan 8.310 nan 0.000 0.469 177 F N 2.409 122.642 119.950 0.471 0.000 2.095 177 F HA -0.102 4.437 4.527 0.020 0.000 0.298 177 F C 1.776 177.620 175.800 0.075 0.000 1.104 177 F CA 1.333 59.427 58.000 0.157 0.000 1.232 177 F CB -0.404 38.661 39.000 0.109 0.000 0.987 177 F HN 0.096 nan 8.300 nan 0.000 0.475 178 L N -0.288 121.060 121.223 0.209 0.000 2.083 178 L HA -0.213 4.140 4.340 0.021 0.000 0.209 178 L C 2.317 179.186 176.870 -0.001 0.000 1.083 178 L CA 1.063 55.954 54.840 0.085 0.000 0.752 178 L CB -0.698 41.493 42.059 0.221 0.000 0.899 178 L HN 0.216 nan 8.230 nan 0.000 0.433 179 L N -0.671 120.585 121.223 0.054 0.000 2.395 179 L HA -0.018 4.335 4.340 0.021 0.000 0.218 179 L C 2.507 179.382 176.870 0.008 0.000 1.130 179 L CA 0.507 55.370 54.840 0.040 0.000 0.826 179 L CB -0.430 41.675 42.059 0.077 0.000 0.941 179 L HN 0.180 nan 8.230 nan 0.000 0.451 180 A N -0.397 122.404 122.820 -0.031 0.000 2.178 180 A HA 0.199 4.531 4.320 0.021 0.000 0.211 180 A C 1.090 178.551 177.584 -0.206 0.000 1.157 180 A CA -0.175 51.821 52.037 -0.068 0.000 0.780 180 A CB -0.152 18.835 19.000 -0.021 0.000 0.828 180 A HN 0.194 nan 8.150 nan 0.000 0.476 181 L N 0.080 121.131 121.223 -0.287 0.000 2.485 181 L HA 0.073 4.426 4.340 0.021 0.000 0.275 181 L C -1.385 175.400 176.870 -0.141 0.000 1.207 181 L CA -1.271 53.408 54.840 -0.268 0.000 0.855 181 L CB 0.312 42.214 42.059 -0.261 0.000 1.114 181 L HN 0.087 nan 8.230 nan 0.000 0.485 182 P HA -0.071 nan 4.420 nan 0.000 0.220 182 P C -0.209 177.060 177.300 -0.050 0.000 1.148 182 P CA 0.917 63.974 63.100 -0.072 0.000 0.803 182 P CB 0.334 31.992 31.700 -0.069 0.000 0.782 183 A N -1.699 121.089 122.820 -0.052 0.000 2.556 183 A HA 0.636 4.969 4.320 0.021 0.000 0.294 183 A C -2.839 174.731 177.584 -0.024 0.000 1.091 183 A CA -1.897 50.123 52.037 -0.028 0.000 0.704 183 A CB 0.490 19.479 19.000 -0.019 0.000 1.300 183 A HN -0.224 nan 8.150 nan 0.000 0.406 184 P HA 0.013 nan 4.420 nan 0.000 0.267 184 P C 1.039 178.353 177.300 0.023 0.000 1.201 184 P CA -0.118 62.990 63.100 0.015 0.000 0.775 184 P CB 0.632 32.353 31.700 0.034 0.000 0.854 185 L N 2.570 123.816 121.223 0.039 0.000 2.012 185 L HA -0.080 4.273 4.340 0.021 0.000 0.210 185 L C 0.519 177.428 176.870 0.066 0.000 1.073 185 L CA 1.530 56.407 54.840 0.061 0.000 0.748 185 L CB -0.079 42.037 42.059 0.095 0.000 0.891 185 L HN 0.059 nan 8.230 nan 0.000 0.431 186 V N 1.082 121.036 119.914 0.066 0.000 2.408 186 V HA 0.109 4.242 4.120 0.021 0.000 0.267 186 V C 0.554 176.687 176.094 0.066 0.000 1.047 186 V CA -0.251 62.090 62.300 0.069 0.000 0.937 186 V CB 0.675 32.541 31.823 0.072 0.000 0.999 186 V HN 0.456 nan 8.190 nan 0.000 0.472 187 T N 3.830 118.421 114.554 0.060 0.000 2.860 187 T HA 0.233 4.595 4.350 0.021 0.000 0.299 187 T C -1.678 173.057 174.700 0.058 0.000 1.045 187 T CA -1.530 60.600 62.100 0.050 0.000 1.071 187 T CB 1.185 70.077 68.868 0.040 0.000 0.985 187 T HN 0.411 nan 8.240 nan 0.000 0.537 188 P HA -0.059 nan 4.420 nan 0.000 0.216 188 P C 1.251 178.575 177.300 0.041 0.000 1.150 188 P CA 0.988 64.115 63.100 0.045 0.000 0.837 188 P CB 0.063 31.780 31.700 0.029 0.000 0.786 189 E N -0.240 119.981 120.200 0.035 0.000 2.051 189 E HA -0.122 4.241 4.350 0.021 0.000 0.192 189 E C 2.177 178.803 176.600 0.043 0.000 0.991 189 E CA 1.613 58.031 56.400 0.030 0.000 0.799 189 E CB -1.224 28.491 29.700 0.025 0.000 0.748 189 E HN 0.138 nan 8.360 nan 0.000 0.449 190 A N 0.258 123.111 122.820 0.055 0.000 1.930 190 A HA -0.166 4.166 4.320 0.021 0.000 0.217 190 A C 2.294 179.940 177.584 0.103 0.000 1.175 190 A CA 1.705 53.784 52.037 0.069 0.000 0.627 190 A CB -0.761 18.279 19.000 0.068 0.000 0.815 190 A HN 0.245 nan 8.150 nan 0.000 0.443 191 S N -0.233 115.540 115.700 0.122 0.000 2.368 191 S HA -0.074 4.409 4.470 0.021 0.000 0.225 191 S C 2.157 176.844 174.600 0.145 0.000 1.030 191 S CA 1.658 59.982 58.200 0.207 0.000 0.999 191 S CB -0.440 62.884 63.200 0.207 0.000 0.844 191 S HN 0.804 nan 8.310 nan 0.000 0.459 192 A N 0.573 123.423 122.820 0.050 0.000 1.969 192 A HA -0.001 4.332 4.320 0.021 0.000 0.218 192 A C 2.014 179.600 177.584 0.003 0.000 1.169 192 A CA 1.832 53.858 52.037 -0.017 0.000 0.635 192 A CB -0.713 18.277 19.000 -0.017 0.000 0.810 192 A HN 0.578 nan 8.150 nan 0.000 0.445 193 E N 0.180 120.403 120.200 0.040 0.000 2.158 193 E HA 0.074 4.437 4.350 0.021 0.000 0.191 193 E C 1.967 178.609 176.600 0.070 0.000 0.982 193 E CA 1.228 57.654 56.400 0.043 0.000 0.823 193 E CB -0.389 29.337 29.700 0.043 0.000 0.766 193 E HN 0.442 nan 8.360 nan 0.000 0.468 194 A N 0.707 123.599 122.820 0.121 0.000 1.873 194 A HA -0.124 4.209 4.320 0.021 0.000 0.215 194 A C 2.275 179.990 177.584 0.219 0.000 1.186 194 A CA 1.500 53.644 52.037 0.178 0.000 0.616 194 A CB -0.516 18.626 19.000 0.237 0.000 0.823 194 A HN 0.206 nan 8.150 nan 0.000 0.442 195 R N -0.653 119.951 120.500 0.174 0.000 2.091 195 R HA -0.152 4.201 4.340 0.021 0.000 0.238 195 R C 2.492 178.780 176.300 -0.021 0.000 1.136 195 R CA 1.691 57.753 56.100 -0.062 0.000 0.959 195 R CB -0.266 29.729 30.300 -0.509 0.000 0.856 195 R HN 0.516 nan 8.270 nan 0.000 0.437 196 R N -0.261 120.232 120.500 -0.011 0.000 2.075 196 R HA -0.091 4.262 4.340 0.021 0.000 0.232 196 R C 2.053 178.368 176.300 0.025 0.000 1.126 196 R CA 1.416 57.514 56.100 -0.003 0.000 0.963 196 R CB -0.177 30.121 30.300 -0.003 0.000 0.858 196 R HN 0.280 nan 8.270 nan 0.000 0.435 197 A N 0.972 123.820 122.820 0.047 0.000 1.873 197 A HA -0.147 4.185 4.320 0.021 0.000 0.215 197 A C 2.025 179.648 177.584 0.065 0.000 1.186 197 A CA 0.923 52.992 52.037 0.052 0.000 0.616 197 A CB -0.566 18.469 19.000 0.058 0.000 0.823 197 A HN 0.331 nan 8.150 nan 0.000 0.442 198 L N -0.200 121.085 121.223 0.102 0.000 2.046 198 L HA -0.141 4.211 4.340 0.021 0.000 0.208 198 L C 2.484 179.410 176.870 0.093 0.000 1.077 198 L CA 1.884 56.797 54.840 0.123 0.000 0.747 198 L CB -0.494 41.703 42.059 0.230 0.000 0.896 198 L HN 0.336 nan 8.230 nan 0.000 0.432 199 R N -0.310 120.233 120.500 0.072 0.000 2.070 199 R HA -0.143 4.210 4.340 0.021 0.000 0.232 199 R C 1.903 178.222 176.300 0.032 0.000 1.138 199 R CA 1.916 58.040 56.100 0.041 0.000 0.936 199 R CB -0.371 29.934 30.300 0.008 0.000 0.839 199 R HN 0.480 nan 8.270 nan 0.000 0.429 200 E N 0.703 120.919 120.200 0.027 0.000 2.526 200 E HA 0.057 4.420 4.350 0.021 0.000 0.198 200 E C 0.502 177.117 176.600 0.025 0.000 1.091 200 E CA -0.097 56.316 56.400 0.022 0.000 0.880 200 E CB 0.109 29.819 29.700 0.017 0.000 0.873 200 E HN 0.316 nan 8.360 nan 0.000 0.527 205 V N -0.512 119.426 119.914 0.040 0.000 2.871 205 V HA 0.114 4.247 4.120 0.021 0.000 0.256 205 V C 1.952 178.072 176.094 0.044 0.000 1.082 205 V CA 2.027 64.357 62.300 0.050 0.000 1.105 205 V CB -0.928 30.929 31.823 0.057 0.000 0.713 205 V HN 0.615 nan 8.190 nan 0.000 0.473 206 G N 1.450 110.272 108.800 0.036 0.000 2.599 206 G HA2 -0.251 3.721 3.960 0.021 0.000 0.219 206 G HA3 -0.251 3.721 3.960 0.021 0.000 0.219 206 G C 0.061 174.983 174.900 0.036 0.000 1.193 206 G CA 1.640 46.761 45.100 0.035 0.000 0.778 206 G HN 0.587 nan 8.290 nan 0.000 0.589 207 P HA -0.121 nan 4.420 nan 0.000 0.217 207 P C 2.149 179.470 177.300 0.035 0.000 1.151 207 P CA 2.084 65.203 63.100 0.031 0.000 0.849 207 P CB -0.264 31.452 31.700 0.027 0.000 0.787 208 A N -1.181 121.663 122.820 0.041 0.000 2.024 208 A HA -0.121 4.212 4.320 0.021 0.000 0.220 208 A C 1.637 179.251 177.584 0.050 0.000 1.164 208 A CA 1.289 53.354 52.037 0.048 0.000 0.643 208 A CB -1.383 17.654 19.000 0.061 0.000 0.806 208 A HN 0.185 nan 8.150 nan 0.000 0.451 209 L N 0.143 121.395 121.223 0.048 0.000 3.036 209 L HA 0.297 4.650 4.340 0.021 0.000 0.237 209 L C -0.076 176.821 176.870 0.044 0.000 1.319 209 L CA 0.030 54.899 54.840 0.049 0.000 1.112 209 L CB -0.005 42.081 42.059 0.046 0.000 1.480 209 L HN 0.305 nan 8.230 nan 0.000 0.506 210 E N -0.370 119.854 120.200 0.040 0.000 2.392 210 E HA 0.451 4.814 4.350 0.021 0.000 0.269 210 E C -2.569 174.050 176.600 0.032 0.000 0.924 210 E CA -2.266 54.156 56.400 0.036 0.000 0.784 210 E CB 2.073 31.792 29.700 0.032 0.000 1.292 210 E HN -0.153 nan 8.360 nan 0.000 0.447 211 P HA 0.034 nan 4.420 nan 0.000 0.269 211 P C -1.857 175.454 177.300 0.019 0.000 1.209 211 P CA -0.747 62.366 63.100 0.022 0.000 0.776 211 P CB 0.154 31.862 31.700 0.015 0.000 0.876 212 P HA -0.044 nan 4.420 nan 0.000 0.231 212 P C 0.936 178.250 177.300 0.023 0.000 1.168 212 P CA 0.980 64.091 63.100 0.018 0.000 0.779 212 P CB -0.208 31.500 31.700 0.014 0.000 0.844 213 T N 0.520 115.089 114.554 0.026 0.000 2.684 213 T HA -0.121 4.241 4.350 0.021 0.000 0.267 213 T C 0.803 175.525 174.700 0.036 0.000 1.036 213 T CA 0.862 62.980 62.100 0.030 0.000 1.148 213 T CB -0.476 68.412 68.868 0.033 0.000 0.863 213 T HN 0.018 nan 8.240 nan 0.000 0.436 214 L N 2.758 124.005 121.223 0.040 0.000 2.287 214 L HA 0.445 4.797 4.340 0.021 0.000 0.287 214 L C -2.655 174.243 176.870 0.047 0.000 1.022 214 L CA -2.724 52.145 54.840 0.047 0.000 0.814 214 L CB 1.351 43.443 42.059 0.054 0.000 1.217 214 L HN -0.154 nan 8.230 nan 0.000 0.420 215 P HA -0.006 nan 4.420 nan 0.000 0.268 215 P C 0.655 177.992 177.300 0.062 0.000 1.208 215 P CA -0.327 62.805 63.100 0.052 0.000 0.777 215 P CB 0.550 32.285 31.700 0.058 0.000 0.875 216 L N 3.341 124.584 121.223 0.034 0.000 1.997 216 L HA -0.280 4.073 4.340 0.021 0.000 0.216 216 L C 1.982 178.842 176.870 -0.017 0.000 1.074 216 L CA 2.335 57.159 54.840 -0.026 0.000 0.763 216 L CB -1.547 40.437 42.059 -0.125 0.000 0.890 216 L HN 0.442 nan 8.230 nan 0.000 0.434 217 H N -0.929 118.137 119.070 -0.006 0.000 2.353 217 H HA -0.072 4.496 4.556 0.021 0.000 0.300 217 H C 2.406 177.852 175.328 0.197 0.000 1.090 217 H CA 1.979 58.047 56.048 0.033 0.000 1.327 217 H CB -0.101 29.535 29.762 -0.210 0.000 1.383 217 H HN 0.293 nan 8.280 nan 0.000 0.508 218 R N 0.058 120.698 120.500 0.234 0.000 2.081 218 R HA -0.079 4.273 4.340 0.021 0.000 0.235 218 R C 2.504 178.893 176.300 0.149 0.000 1.131 218 R CA 1.021 57.227 56.100 0.178 0.000 0.960 218 R CB -0.206 30.164 30.300 0.117 0.000 0.856 218 R HN 0.323 nan 8.270 nan 0.000 0.436 219 A N 1.030 123.921 122.820 0.118 0.000 1.873 219 A HA -0.120 4.213 4.320 0.021 0.000 0.215 219 A C 2.147 179.791 177.584 0.100 0.000 1.186 219 A CA 1.079 53.170 52.037 0.090 0.000 0.616 219 A CB -0.530 18.508 19.000 0.064 0.000 0.823 219 A HN 0.175 nan 8.150 nan 0.000 0.442 220 L N -0.636 120.663 121.223 0.128 0.000 2.012 220 L HA -0.189 4.164 4.340 0.021 0.000 0.210 220 L C 2.820 179.765 176.870 0.126 0.000 1.073 220 L CA 1.886 56.805 54.840 0.132 0.000 0.748 220 L CB -0.991 41.184 42.059 0.194 0.000 0.891 220 L HN 0.363 nan 8.230 nan 0.000 0.431 221 T N 0.155 114.811 114.554 0.171 0.000 2.746 221 T HA -0.191 4.172 4.350 0.021 0.000 0.267 221 T C 1.805 176.591 174.700 0.145 0.000 1.039 221 T CA 1.311 63.497 62.100 0.143 0.000 1.142 221 T CB -0.272 68.733 68.868 0.229 0.000 0.866 221 T HN 0.121 nan 8.240 nan 0.000 0.444 222 L N 1.250 122.545 121.223 0.119 0.000 2.046 222 L HA 0.023 4.376 4.340 0.021 0.000 0.208 222 L C 2.420 179.305 176.870 0.023 0.000 1.077 222 L CA 1.667 56.548 54.840 0.069 0.000 0.747 222 L CB -0.512 41.582 42.059 0.059 0.000 0.896 222 L HN 0.056 nan 8.230 nan 0.000 0.432 223 R N -1.689 118.836 120.500 0.042 0.000 2.081 223 R HA -0.194 4.159 4.340 0.021 0.000 0.235 223 R C 2.254 178.545 176.300 -0.015 0.000 1.131 223 R CA 1.830 57.933 56.100 0.005 0.000 0.960 223 R CB -0.607 29.720 30.300 0.045 0.000 0.856 223 R HN 0.387 nan 8.270 nan 0.000 0.436 224 F N 1.099 120.993 119.950 -0.094 0.000 2.134 224 F HA -0.195 4.345 4.527 0.021 0.000 0.299 224 F C 1.997 177.720 175.800 -0.128 0.000 1.097 224 F CA 1.172 59.101 58.000 -0.118 0.000 1.264 224 F CB -0.247 38.666 39.000 -0.145 0.000 1.001 224 F HN -0.054 nan 8.300 nan 0.000 0.479 225 L N 0.292 121.506 121.223 -0.015 0.000 2.046 225 L HA -0.166 4.187 4.340 0.021 0.000 0.208 225 L C 2.080 178.792 176.870 -0.264 0.000 1.077 225 L CA 1.788 56.556 54.840 -0.119 0.000 0.747 225 L CB -0.920 41.113 42.059 -0.043 0.000 0.896 225 L HN 0.218 nan 8.230 nan 0.000 0.432 226 L N -1.115 119.938 121.223 -0.283 0.000 2.083 226 L HA -0.229 4.124 4.340 0.021 0.000 0.209 226 L C 2.609 179.107 176.870 -0.620 0.000 1.083 226 L CA 1.210 55.800 54.840 -0.416 0.000 0.752 226 L CB -0.489 41.340 42.059 -0.382 0.000 0.899 226 L HN 0.385 nan 8.230 nan 0.000 0.433 227 Q N -1.064 118.391 119.800 -0.577 0.000 2.084 227 Q HA -0.273 4.079 4.340 0.021 0.000 0.202 227 Q C 2.135 177.923 176.000 -0.353 0.000 0.978 227 Q CA 1.902 57.418 55.803 -0.478 0.000 0.844 227 Q CB -0.243 28.300 28.738 -0.326 0.000 0.898 227 Q HN 0.514 nan 8.270 nan 0.000 0.426 228 H N 0.570 119.342 119.070 -0.497 0.000 2.321 228 H HA -0.076 4.493 4.556 0.022 0.000 0.300 228 H C 1.708 176.804 175.328 -0.387 0.000 1.087 228 H CA 1.577 57.361 56.048 -0.440 0.000 1.319 228 H CB -0.196 29.283 29.762 -0.471 0.000 1.379 228 H HN 0.134 nan 8.280 nan 0.000 0.501 229 L N -0.418 120.429 121.223 -0.627 0.000 2.201 229 L HA -0.035 4.317 4.340 0.021 0.000 0.212 229 L C 2.792 179.413 176.870 -0.415 0.000 1.105 229 L CA 0.900 55.358 54.840 -0.638 0.000 0.775 229 L CB -0.709 41.019 42.059 -0.551 0.000 0.913 229 L HN 0.520 nan 8.230 nan 0.000 0.440 230 G N -0.018 108.600 108.800 -0.304 0.000 2.418 230 G HA2 -0.228 3.745 3.960 0.021 0.000 0.217 230 G HA3 -0.228 3.745 3.960 0.021 0.000 0.217 230 G C 1.758 176.581 174.900 -0.128 0.000 1.158 230 G CA 0.342 45.379 45.100 -0.105 0.000 0.771 230 G HN 0.270 nan 8.290 nan 0.000 0.545 231 R N -0.258 120.124 120.500 -0.196 0.000 2.096 231 R HA -0.010 4.342 4.340 0.021 0.000 0.235 231 R C 2.666 178.841 176.300 -0.208 0.000 1.127 231 R CA 1.051 57.048 56.100 -0.172 0.000 0.968 231 R CB -0.476 29.724 30.300 -0.166 0.000 0.861 231 R HN 0.309 nan 8.270 nan 0.000 0.440 232 V N 1.066 120.757 119.914 -0.371 0.000 2.261 232 V HA -0.255 3.878 4.120 0.021 0.000 0.246 232 V C 2.498 178.521 176.094 -0.119 0.000 1.047 232 V CA 2.002 64.088 62.300 -0.358 0.000 1.015 232 V CB -0.807 30.604 31.823 -0.687 0.000 0.642 232 V HN 0.401 nan 8.190 nan 0.000 0.446 233 A N -0.018 122.735 122.820 -0.111 0.000 1.917 233 A HA -0.270 4.063 4.320 0.021 0.000 0.219 233 A C 2.344 179.944 177.584 0.026 0.000 1.182 233 A CA 2.053 54.100 52.037 0.017 0.000 0.633 233 A CB -0.560 18.435 19.000 -0.009 0.000 0.819 233 A HN 0.525 nan 8.150 nan 0.000 0.448 234 R N -1.282 119.209 120.500 -0.014 0.000 2.235 234 R HA 0.016 4.369 4.340 0.021 0.000 0.213 234 R C 1.922 178.225 176.300 0.006 0.000 1.059 234 R CA 0.554 56.650 56.100 -0.006 0.000 0.997 234 R CB -0.129 30.159 30.300 -0.021 0.000 0.884 234 R HN 0.326 nan 8.270 nan 0.000 0.462 235 R N 0.514 121.022 120.500 0.014 0.000 2.236 235 R HA 0.137 4.489 4.340 0.021 0.000 0.208 235 R C 0.770 177.104 176.300 0.057 0.000 1.036 235 R CA 0.329 56.450 56.100 0.035 0.000 1.001 235 R CB -0.166 30.161 30.300 0.045 0.000 0.896 235 R HN 0.070 nan 8.270 nan 0.000 0.464 236 A N 2.295 125.161 122.820 0.076 0.000 2.366 236 A HA 0.247 4.580 4.320 0.021 0.000 0.249 236 A C -1.114 176.484 177.584 0.023 0.000 1.084 236 A CA -1.003 51.073 52.037 0.064 0.000 0.794 236 A CB 0.077 19.130 19.000 0.088 0.000 1.034 236 A HN -0.004 nan 8.150 nan 0.000 0.491 237 P HA -0.022 nan 4.420 nan 0.000 0.218 237 P C 0.270 177.567 177.300 -0.005 0.000 1.148 237 P CA 1.962 65.059 63.100 -0.006 0.000 0.822 237 P CB 0.088 31.777 31.700 -0.018 0.000 0.784 238 A N -0.946 121.870 122.820 -0.007 0.000 2.375 238 A HA 0.384 4.716 4.320 0.021 0.000 0.295 238 A C 0.479 178.068 177.584 0.009 0.000 1.066 238 A CA -0.552 51.483 52.037 -0.002 0.000 0.722 238 A CB 0.790 19.784 19.000 -0.009 0.000 1.206 238 A HN -0.023 nan 8.150 nan 0.000 0.435 239 L N 3.509 124.740 121.223 0.013 0.000 2.017 239 L HA 0.036 4.388 4.340 0.021 0.000 0.208 239 L C 2.266 179.153 176.870 0.029 0.000 1.073 239 L CA 3.119 57.973 54.840 0.022 0.000 0.745 239 L CB -0.646 41.420 42.059 0.012 0.000 0.894 239 L HN 0.837 nan 8.230 nan 0.000 0.432 240 G N -0.519 108.292 108.800 0.019 0.000 2.480 240 G HA2 -0.217 3.756 3.960 0.021 0.000 0.216 240 G HA3 -0.217 3.756 3.960 0.021 0.000 0.216 240 G C -0.561 174.356 174.900 0.029 0.000 1.200 240 G CA 0.941 46.054 45.100 0.021 0.000 0.782 240 G HN 0.367 nan 8.290 nan 0.000 0.554 241 P HA -0.051 nan 4.420 nan 0.000 0.216 241 P C 2.183 179.508 177.300 0.040 0.000 1.150 241 P CA 1.976 65.085 63.100 0.016 0.000 0.837 241 P CB -0.155 31.538 31.700 -0.011 0.000 0.786 242 A N -0.620 122.236 122.820 0.061 0.000 1.877 242 A HA -0.160 4.173 4.320 0.021 0.000 0.216 242 A C 2.360 180.079 177.584 0.225 0.000 1.186 242 A CA 1.844 53.991 52.037 0.183 0.000 0.620 242 A CB -1.692 17.427 19.000 0.198 0.000 0.822 242 A HN 0.021 nan 8.150 nan 0.000 0.443 243 V N -0.022 119.963 119.914 0.119 0.000 2.332 243 V HA -0.290 3.842 4.120 0.021 0.000 0.248 243 V C 2.663 178.809 176.094 0.087 0.000 1.055 243 V CA 2.452 64.800 62.300 0.080 0.000 1.038 243 V CB -0.820 31.029 31.823 0.044 0.000 0.651 243 V HN 0.651 nan 8.190 nan 0.000 0.450 244 R N 0.022 120.571 120.500 0.082 0.000 2.073 244 R HA -0.148 4.205 4.340 0.021 0.000 0.234 244 R C 2.332 178.695 176.300 0.106 0.000 1.134 244 R CA 1.683 57.827 56.100 0.073 0.000 0.952 244 R CB -0.527 29.804 30.300 0.052 0.000 0.850 244 R HN 0.488 nan 8.270 nan 0.000 0.433 245 A N 0.655 123.565 122.820 0.150 0.000 1.933 245 A HA -0.131 4.201 4.320 0.021 0.000 0.218 245 A C 2.150 179.895 177.584 0.268 0.000 1.175 245 A CA 1.251 53.416 52.037 0.213 0.000 0.628 245 A CB -0.499 18.660 19.000 0.265 0.000 0.814 245 A HN 0.345 nan 8.150 nan 0.000 0.444 246 L N -0.881 120.506 121.223 0.273 0.000 2.109 246 L HA -0.061 4.292 4.340 0.021 0.000 0.207 246 L C 2.843 179.862 176.870 0.248 0.000 1.086 246 L CA 0.899 55.886 54.840 0.245 0.000 0.760 246 L CB -0.774 41.337 42.059 0.088 0.000 0.910 246 L HN 0.475 nan 8.230 nan 0.000 0.437 247 G N -0.154 108.731 108.800 0.143 0.000 2.440 247 G HA2 -0.300 3.672 3.960 0.021 0.000 0.218 247 G HA3 -0.300 3.672 3.960 0.021 0.000 0.218 247 G C 1.759 176.714 174.900 0.092 0.000 1.154 247 G CA 0.893 46.051 45.100 0.097 0.000 0.767 247 G HN 0.467 nan 8.290 nan 0.000 0.552 248 A N -0.014 122.859 122.820 0.088 0.000 1.933 248 A HA 0.026 4.359 4.320 0.021 0.000 0.218 248 A C 2.535 180.141 177.584 0.037 0.000 1.175 248 A CA 2.420 54.492 52.037 0.057 0.000 0.628 248 A CB -0.724 18.311 19.000 0.058 0.000 0.814 248 A HN 0.318 nan 8.150 nan 0.000 0.444 249 T N -1.135 113.446 114.554 0.045 0.000 2.809 249 T HA 0.008 4.370 4.350 0.021 0.000 0.260 249 T C 1.429 176.008 174.700 -0.202 0.000 1.039 249 T CA 1.447 63.485 62.100 -0.102 0.000 1.141 249 T CB -0.335 68.436 68.868 -0.162 0.000 0.869 249 T HN 0.416 nan 8.240 nan 0.000 0.437 250 F N 1.153 121.114 119.950 0.018 0.000 2.569 250 F HA 0.287 4.825 4.527 0.018 0.000 0.295 250 F C 2.493 178.296 175.800 0.005 0.000 1.115 250 F CA 0.008 58.019 58.000 0.018 0.000 1.450 250 F CB -0.832 38.173 39.000 0.008 0.000 1.107 250 F HN 0.193 nan 8.300 nan 0.000 0.563 251 G N 1.794 110.671 108.800 0.130 0.000 2.631 251 G HA2 -0.276 3.696 3.960 0.021 0.000 0.219 251 G HA3 -0.276 3.696 3.960 0.021 0.000 0.219 251 G C -0.669 174.251 174.900 0.034 0.000 1.214 251 G CA 1.078 46.203 45.100 0.040 0.000 0.785 251 G HN 0.203 nan 8.290 nan 0.000 0.596 252 P HA 0.000 nan 4.420 nan 0.000 0.218 252 P C 2.013 179.333 177.300 0.034 0.000 1.149 252 P CA 0.668 63.784 63.100 0.026 0.000 0.817 252 P CB -0.122 31.585 31.700 0.011 0.000 0.785 253 L N -1.828 119.417 121.223 0.036 0.000 2.141 253 L HA -0.111 4.241 4.340 0.021 0.000 0.209 253 L C 2.259 179.185 176.870 0.093 0.000 1.094 253 L CA 1.198 56.073 54.840 0.059 0.000 0.763 253 L CB -0.729 41.364 42.059 0.058 0.000 0.908 253 L HN -0.016 nan 8.230 nan 0.000 0.437 254 L N -1.388 119.899 121.223 0.108 0.000 2.249 254 L HA -0.073 4.280 4.340 0.021 0.000 0.207 254 L C 1.997 178.911 176.870 0.072 0.000 1.090 254 L CA 0.358 55.259 54.840 0.101 0.000 0.802 254 L CB 0.012 42.135 42.059 0.106 0.000 0.947 254 L HN 0.188 nan 8.230 nan 0.000 0.453 255 L N -1.481 119.780 121.223 0.064 0.000 2.425 255 L HA 0.219 4.571 4.340 0.021 0.000 0.215 255 L C 0.854 177.764 176.870 0.068 0.000 1.065 255 L CA 0.459 55.343 54.840 0.073 0.000 0.842 255 L CB -0.132 41.982 42.059 0.090 0.000 1.033 255 L HN 0.082 nan 8.230 nan 0.000 0.474 276 S N 2.726 118.443 115.700 0.027 0.000 2.513 276 S HA 0.449 4.932 4.470 0.021 0.000 0.276 276 S C -1.064 173.603 174.600 0.112 0.000 1.254 276 S CA -1.095 57.151 58.200 0.077 0.000 1.053 276 S CB 0.669 63.936 63.200 0.111 0.000 0.958 276 S HN 0.324 nan 8.310 nan 0.000 0.491 277 P HA 0.058 nan 4.420 nan 0.000 0.226 277 P C -0.090 177.268 177.300 0.098 0.000 1.153 277 P CA 0.713 63.863 63.100 0.084 0.000 0.777 277 P CB 0.071 31.804 31.700 0.055 0.000 0.794 278 D N -1.283 119.179 120.400 0.104 0.000 2.342 278 D HA 0.026 4.678 4.640 0.021 0.000 0.221 278 D C 1.308 177.668 176.300 0.101 0.000 1.101 278 D CA -0.287 53.763 54.000 0.084 0.000 0.837 278 D CB -0.658 40.179 40.800 0.062 0.000 0.938 278 D HN 0.105 nan 8.370 nan 0.000 0.508 279 F N 2.786 122.752 119.950 0.027 0.000 2.095 279 F HA -0.100 4.436 4.527 0.015 0.000 0.298 279 F C -1.034 174.787 175.800 0.035 0.000 1.104 279 F CA 1.156 59.173 58.000 0.029 0.000 1.232 279 F CB -1.191 37.824 39.000 0.025 0.000 0.987 279 F HN -0.053 nan 8.300 nan 0.000 0.475 280 P HA -0.211 nan 4.420 nan 0.000 0.215 280 P C 1.672 178.827 177.300 -0.241 0.000 1.157 280 P CA 2.680 65.589 63.100 -0.318 0.000 0.874 280 P CB -0.428 31.241 31.700 -0.051 0.000 0.790 281 A N -0.747 122.007 122.820 -0.111 0.000 1.902 281 A HA -0.165 4.168 4.320 0.021 0.000 0.217 281 A C 2.259 179.797 177.584 -0.077 0.000 1.181 281 A CA 1.480 53.485 52.037 -0.053 0.000 0.623 281 A CB -1.664 17.335 19.000 -0.002 0.000 0.818 281 A HN 0.106 nan 8.150 nan 0.000 0.443 282 L N -1.062 120.101 121.223 -0.100 0.000 2.046 282 L HA -0.172 4.181 4.340 0.021 0.000 0.208 282 L C 2.556 179.349 176.870 -0.129 0.000 1.077 282 L CA 1.100 55.896 54.840 -0.073 0.000 0.747 282 L CB -0.547 41.508 42.059 -0.008 0.000 0.896 282 L HN 0.468 nan 8.230 nan 0.000 0.432 283 L N -0.401 120.635 121.223 -0.312 0.000 1.994 283 L HA -0.165 4.187 4.340 0.021 0.000 0.208 283 L C 2.380 179.161 176.870 -0.149 0.000 1.071 283 L CA 1.777 56.437 54.840 -0.301 0.000 0.745 283 L CB -0.490 41.199 42.059 -0.617 0.000 0.892 283 L HN -0.068 nan 8.230 nan 0.000 0.431 284 V N -0.228 119.607 119.914 -0.133 0.000 2.358 284 V HA -0.278 3.855 4.120 0.021 0.000 0.246 284 V C 2.587 178.661 176.094 -0.034 0.000 1.047 284 V CA 1.872 64.137 62.300 -0.059 0.000 1.035 284 V CB -0.707 31.109 31.823 -0.013 0.000 0.658 284 V HN 0.587 nan 8.190 nan 0.000 0.452 285 E N 0.434 120.618 120.200 -0.027 0.000 2.070 285 E HA -0.326 4.036 4.350 0.021 0.000 0.197 285 E C 2.301 178.899 176.600 -0.004 0.000 1.004 285 E CA 1.968 58.365 56.400 -0.004 0.000 0.805 285 E CB -0.091 29.611 29.700 0.004 0.000 0.744 285 E HN 0.568 nan 8.360 nan 0.000 0.451 286 K N 0.173 120.566 120.400 -0.012 0.000 2.097 286 K HA -0.104 4.229 4.320 0.021 0.000 0.205 286 K C 2.247 178.850 176.600 0.006 0.000 1.050 286 K CA 0.830 57.118 56.287 0.002 0.000 0.938 286 K CB -0.032 32.473 32.500 0.007 0.000 0.718 286 K HN 0.142 nan 8.250 nan 0.000 0.442 287 L N 0.580 121.800 121.223 -0.005 0.000 2.046 287 L HA -0.178 4.174 4.340 0.021 0.000 0.208 287 L C 2.324 179.205 176.870 0.017 0.000 1.077 287 L CA 0.431 55.273 54.840 0.003 0.000 0.747 287 L CB -0.363 41.687 42.059 -0.015 0.000 0.896 287 L HN 0.246 nan 8.230 nan 0.000 0.432 288 L N -0.330 120.892 121.223 -0.002 0.000 2.027 288 L HA -0.207 4.146 4.340 0.021 0.000 0.206 288 L C 2.542 179.443 176.870 0.052 0.000 1.074 288 L CA 1.714 56.560 54.840 0.009 0.000 0.745 288 L CB -0.681 41.360 42.059 -0.031 0.000 0.898 288 L HN 0.244 nan 8.230 nan 0.000 0.433 289 Q N -0.564 119.253 119.800 0.029 0.000 2.077 289 Q HA -0.279 4.073 4.340 0.021 0.000 0.206 289 Q C 2.094 178.108 176.000 0.024 0.000 0.989 289 Q CA 2.324 58.141 55.803 0.024 0.000 0.853 289 Q CB -0.212 28.535 28.738 0.016 0.000 0.907 289 Q HN 0.611 nan 8.270 nan 0.000 0.418 290 E N -0.537 119.683 120.200 0.032 0.000 2.077 290 E HA -0.245 4.118 4.350 0.021 0.000 0.193 290 E C 1.891 178.511 176.600 0.033 0.000 0.989 290 E CA 1.222 57.639 56.400 0.028 0.000 0.800 290 E CB -0.157 29.563 29.700 0.033 0.000 0.746 290 E HN 0.418 nan 8.360 nan 0.000 0.452 291 H N 0.733 119.785 119.070 -0.029 0.000 2.352 291 H HA -0.083 4.485 4.556 0.020 0.000 0.299 291 H C 1.913 177.218 175.328 -0.040 0.000 1.097 291 H CA 1.537 57.562 56.048 -0.038 0.000 1.311 291 H CB -0.131 29.599 29.762 -0.054 0.000 1.377 291 H HN 0.050 nan 8.280 nan 0.000 0.504 292 L N 0.236 121.409 121.223 -0.083 0.000 2.141 292 L HA -0.111 4.241 4.340 0.021 0.000 0.209 292 L C 2.449 179.244 176.870 -0.125 0.000 1.094 292 L CA 0.931 55.695 54.840 -0.127 0.000 0.763 292 L CB -0.290 41.756 42.059 -0.021 0.000 0.908 292 L HN 0.346 nan 8.230 nan 0.000 0.437 293 E N 0.334 120.484 120.200 -0.083 0.000 2.058 293 E HA -0.114 4.249 4.350 0.021 0.000 0.194 293 E C 0.890 177.438 176.600 -0.087 0.000 0.997 293 E CA 0.734 57.095 56.400 -0.065 0.000 0.801 293 E CB -0.273 29.405 29.700 -0.037 0.000 0.746 293 E HN 0.521 nan 8.360 nan 0.000 0.450 294 E N 0.000 120.131 120.200 -0.116 0.000 2.725 294 E HA 0.000 4.363 4.350 0.021 0.000 0.291 294 E CA 0.000 56.334 56.400 -0.110 0.000 0.976 294 E CB 0.000 29.629 29.700 -0.119 0.000 0.812 294 E HN 0.000 nan 8.360 nan 0.000 0.440