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 3bq4_1_A DATA FIRST_RESID 131 DATA SEQUENCE INTLWTGINP PPNCQIVENT NTNDGKLTLV LVKNGGLVNG YVSLVGVSDT DATA SEQUENCE VNQMFTQKTA NIQLRLYFDS SGNLLTEESD LKIPLKNKSS TATSETVASS DATA SEQUENCE KAFMPSTTAY PFNTTTRDSE NYIHGICYYM TSYDRSLFPL NISIMLNSRM DATA SEQUENCE ISSNVAYAIQ FEWNLNASES PESNIATLTT SPFFFSYITE DD 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 131 I HA 0.000 nan 4.170 nan 0.000 0.288 131 I C 0.000 176.190 176.117 0.122 0.000 1.063 131 I CA 0.000 61.314 61.300 0.024 0.000 1.566 131 I CB 0.000 38.037 38.000 0.062 0.000 1.214 132 N N 1.381 120.102 118.700 0.036 0.000 2.659 132 N HA -0.041 4.698 4.740 -0.001 0.000 0.194 132 N C -0.308 175.315 175.510 0.188 0.000 1.140 132 N CA 1.149 54.217 53.050 0.030 0.000 0.936 132 N CB -0.022 38.422 38.487 -0.072 0.000 0.970 132 N HN 0.468 nan 8.380 nan 0.000 0.449 133 T N 1.110 115.740 114.554 0.127 0.000 2.840 133 T HA 0.370 4.719 4.350 -0.001 0.000 0.287 133 T C -0.944 173.590 174.700 -0.277 0.000 0.991 133 T CA -0.545 61.522 62.100 -0.055 0.000 0.964 133 T CB 2.057 70.693 68.868 -0.386 0.000 0.954 133 T HN -0.079 nan 8.240 nan 0.000 0.438 134 L N 6.275 127.296 121.223 -0.338 0.000 2.319 134 L HA 0.863 5.202 4.340 -0.001 0.000 0.281 134 L C -1.482 175.398 176.870 0.015 0.000 1.005 134 L CA -0.228 54.329 54.840 -0.472 0.000 0.828 134 L CB 0.550 41.926 42.059 -1.140 0.000 1.227 134 L HN 0.767 nan 8.230 nan 0.000 0.415 135 W N 2.445 123.688 121.300 -0.095 0.000 3.003 135 W HA 0.577 5.236 4.660 -0.000 0.000 0.362 135 W C 0.126 176.654 176.519 0.014 0.000 1.213 135 W CA -0.595 56.746 57.345 -0.006 0.000 1.157 135 W CB 0.164 29.625 29.460 0.001 0.000 1.493 135 W HN 0.450 nan 8.180 nan 0.000 0.589 136 T N -0.832 113.739 114.554 0.028 0.000 3.107 136 T HA 0.460 4.809 4.350 -0.001 0.000 0.249 136 T C 0.876 175.311 174.700 -0.442 0.000 1.096 136 T CA 0.584 62.610 62.100 -0.124 0.000 1.012 136 T CB -0.795 68.039 68.868 -0.057 0.000 0.977 136 T HN 1.915 nan 8.240 nan 0.000 0.527 137 G N 1.334 109.433 108.800 -1.168 0.000 2.721 137 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.686 137 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.686 137 G C -0.581 173.724 174.900 -0.991 0.000 1.236 137 G CA -0.855 43.379 45.100 -1.443 0.000 0.786 137 G HN 0.551 nan 8.290 nan 0.000 0.616 138 I N 2.271 122.272 120.570 -0.948 0.000 2.517 138 I HA 0.048 4.217 4.170 -0.001 0.000 0.285 138 I C 1.191 177.159 176.117 -0.248 0.000 1.106 138 I CA 0.152 61.177 61.300 -0.457 0.000 1.402 138 I CB 0.467 38.298 38.000 -0.281 0.000 1.399 138 I HN 0.778 nan 8.210 nan 0.000 0.535 139 N N 5.575 124.179 118.700 -0.161 0.000 2.671 139 N HA -0.106 4.633 4.740 -0.001 0.000 0.261 139 N C -2.246 173.194 175.510 -0.116 0.000 1.053 139 N CA -0.105 52.885 53.050 -0.100 0.000 0.732 139 N CB -0.243 38.203 38.487 -0.069 0.000 0.887 139 N HN 0.399 nan 8.380 nan 0.000 0.546 140 P HA 0.355 nan 4.420 nan 0.000 0.286 140 P C -2.757 174.495 177.300 -0.079 0.000 1.293 140 P CA -0.741 62.288 63.100 -0.119 0.000 0.770 140 P CB 0.323 31.948 31.700 -0.126 0.000 1.206 141 P HA 0.314 nan 4.420 nan 0.000 0.289 141 P C -2.561 174.711 177.300 -0.047 0.000 1.293 141 P CA -2.608 60.462 63.100 -0.050 0.000 0.897 141 P CB -0.218 31.457 31.700 -0.041 0.000 1.166 142 P HA -0.126 nan 4.420 nan 0.000 0.255 142 P C 0.013 177.290 177.300 -0.038 0.000 1.141 142 P CA 0.995 64.069 63.100 -0.043 0.000 0.767 142 P CB -0.422 31.255 31.700 -0.038 0.000 0.726 143 N N 1.129 119.805 118.700 -0.041 0.000 2.143 143 N HA 0.128 4.867 4.740 -0.001 0.000 0.229 143 N C -0.295 175.200 175.510 -0.025 0.000 1.294 143 N CA -0.509 52.523 53.050 -0.030 0.000 0.883 143 N CB 0.113 38.580 38.487 -0.033 0.000 1.148 143 N HN 0.207 nan 8.380 nan 0.000 0.511 144 C N 0.442 119.722 119.300 -0.032 0.000 2.668 144 C HA 0.478 4.937 4.460 -0.001 0.000 0.355 144 C C -0.333 174.644 174.990 -0.020 0.000 1.277 144 C CA -0.295 58.707 59.018 -0.026 0.000 1.787 144 C CB 1.768 29.483 27.740 -0.041 0.000 2.233 144 C HN 0.411 nan 8.230 nan 0.000 0.495 145 Q N 0.805 120.600 119.800 -0.008 0.000 2.891 145 Q HA 0.481 4.820 4.340 -0.001 0.000 0.242 145 Q C -0.003 175.998 176.000 0.001 0.000 0.959 145 Q CA -0.037 55.763 55.803 -0.005 0.000 0.707 145 Q CB 0.560 29.302 28.738 0.007 0.000 1.283 145 Q HN 0.684 nan 8.270 nan 0.000 0.480 146 I N 0.520 121.081 120.570 -0.014 0.000 2.188 146 I HA -0.027 4.142 4.170 -0.001 0.000 0.237 146 I C 0.431 176.546 176.117 -0.004 0.000 1.073 146 I CA 0.359 61.653 61.300 -0.009 0.000 1.359 146 I CB 0.280 38.252 38.000 -0.046 0.000 1.083 146 I HN 0.246 nan 8.210 nan 0.000 0.412 147 V N 2.771 122.673 119.914 -0.019 0.000 2.599 147 V HA -0.102 4.018 4.120 -0.001 0.000 0.300 147 V C 1.226 177.319 176.094 -0.002 0.000 1.034 147 V CA 0.160 62.451 62.300 -0.015 0.000 1.115 147 V CB 0.592 32.399 31.823 -0.026 0.000 0.934 147 V HN 0.524 nan 8.190 nan 0.000 0.485 148 E N 2.794 122.996 120.200 0.005 0.000 2.482 148 E HA -0.156 4.193 4.350 -0.001 0.000 0.200 148 E C 1.073 177.676 176.600 0.005 0.000 1.147 148 E CA 1.053 57.459 56.400 0.011 0.000 0.912 148 E CB -0.136 29.574 29.700 0.016 0.000 0.938 148 E HN 0.771 nan 8.360 nan 0.000 0.519 149 N N 0.661 119.361 118.700 -0.002 0.000 2.612 149 N HA -0.070 4.670 4.740 -0.001 0.000 0.224 149 N C -0.037 175.469 175.510 -0.006 0.000 1.051 149 N CA 0.910 53.957 53.050 -0.004 0.000 0.889 149 N CB 0.191 38.673 38.487 -0.008 0.000 1.449 149 N HN 0.166 nan 8.380 nan 0.000 0.442 150 T N 0.239 114.787 114.554 -0.010 0.000 2.923 150 T HA -0.065 4.284 4.350 -0.001 0.000 0.320 150 T C 0.593 175.288 174.700 -0.008 0.000 1.074 150 T CA 0.240 62.333 62.100 -0.012 0.000 1.131 150 T CB 0.196 69.053 68.868 -0.017 0.000 1.058 150 T HN 0.504 nan 8.240 nan 0.000 0.535 151 N N -0.004 118.690 118.700 -0.009 0.000 2.235 151 N HA 0.118 4.858 4.740 -0.001 0.000 0.231 151 N C -0.136 175.369 175.510 -0.009 0.000 1.177 151 N CA -0.419 52.627 53.050 -0.007 0.000 0.874 151 N CB 0.539 39.022 38.487 -0.007 0.000 1.097 151 N HN 0.881 nan 8.380 nan 0.000 0.518 152 T N -2.378 112.169 114.554 -0.012 0.000 2.883 152 T HA 0.436 4.786 4.350 -0.001 0.000 0.301 152 T C -0.919 173.770 174.700 -0.018 0.000 1.158 152 T CA -0.835 61.256 62.100 -0.015 0.000 1.007 152 T CB 1.191 70.048 68.868 -0.017 0.000 1.186 152 T HN -0.110 nan 8.240 nan 0.000 0.499 153 N N 1.897 120.585 118.700 -0.020 0.000 2.475 153 N HA 0.356 5.095 4.740 -0.001 0.000 0.267 153 N C -0.009 175.480 175.510 -0.035 0.000 1.169 153 N CA -0.249 52.785 53.050 -0.026 0.000 0.947 153 N CB 0.703 39.175 38.487 -0.026 0.000 1.061 153 N HN 0.860 nan 8.380 nan 0.000 0.466 154 D N -0.659 119.715 120.400 -0.043 0.000 2.535 154 D HA 0.274 4.913 4.640 -0.001 0.000 0.229 154 D C 0.209 176.465 176.300 -0.074 0.000 1.238 154 D CA -0.629 53.338 54.000 -0.055 0.000 0.824 154 D CB 0.155 40.922 40.800 -0.056 0.000 1.045 154 D HN 0.445 nan 8.370 nan 0.000 0.500 155 G N -0.479 108.277 108.800 -0.074 0.000 2.698 155 G HA2 0.520 4.479 3.960 -0.001 0.000 0.293 155 G HA3 0.520 4.479 3.960 -0.001 0.000 0.293 155 G C -1.555 173.293 174.900 -0.087 0.000 1.437 155 G CA -1.159 43.883 45.100 -0.097 0.000 0.852 155 G HN -0.003 nan 8.290 nan 0.000 0.499 156 K N 0.466 120.808 120.400 -0.097 0.000 2.339 156 K HA 0.498 4.817 4.320 -0.001 0.000 0.264 156 K C -1.008 175.532 176.600 -0.100 0.000 0.986 156 K CA -0.635 55.602 56.287 -0.083 0.000 0.866 156 K CB 2.390 34.848 32.500 -0.070 0.000 1.103 156 K HN 0.325 nan 8.250 nan 0.000 0.441 157 L N 1.827 122.996 121.223 -0.089 0.000 2.309 157 L HA 0.426 4.765 4.340 -0.001 0.000 0.282 157 L C -0.769 176.070 176.870 -0.051 0.000 1.036 157 L CA 0.287 55.068 54.840 -0.097 0.000 0.806 157 L CB 1.973 43.974 42.059 -0.097 0.000 1.220 157 L HN 0.460 nan 8.230 nan 0.000 0.429 158 T N 6.320 120.868 114.554 -0.009 0.000 2.791 158 T HA 0.588 4.937 4.350 -0.001 0.000 0.288 158 T C -1.172 173.630 174.700 0.171 0.000 0.999 158 T CA -0.139 62.008 62.100 0.078 0.000 0.952 158 T CB 0.733 69.697 68.868 0.160 0.000 0.938 158 T HN 0.524 nan 8.240 nan 0.000 0.444 159 L N 5.549 126.883 121.223 0.185 0.000 2.381 159 L HA 0.822 5.161 4.340 -0.001 0.000 0.274 159 L C -1.462 175.622 176.870 0.357 0.000 0.988 159 L CA -0.554 54.454 54.840 0.280 0.000 0.824 159 L CB 1.746 43.920 42.059 0.191 0.000 1.263 159 L HN 0.412 nan 8.230 nan 0.000 0.410 160 V N 6.019 126.197 119.914 0.440 0.000 2.569 160 V HA 0.532 4.651 4.120 -0.001 0.000 0.301 160 V C -0.985 175.273 176.094 0.273 0.000 1.044 160 V CA -0.591 61.935 62.300 0.376 0.000 0.874 160 V CB 1.747 33.764 31.823 0.323 0.000 1.002 160 V HN 0.477 nan 8.190 nan 0.000 0.424 161 L N 5.502 126.858 121.223 0.222 0.000 2.341 161 L HA 0.709 5.049 4.340 -0.001 0.000 0.278 161 L C -0.311 176.690 176.870 0.219 0.000 1.005 161 L CA -0.597 54.356 54.840 0.187 0.000 0.818 161 L CB 1.824 44.051 42.059 0.280 0.000 1.259 161 L HN 0.407 nan 8.230 nan 0.000 0.418 162 V N 3.488 123.459 119.914 0.096 0.000 2.443 162 V HA 0.359 4.479 4.120 -0.001 0.000 0.293 162 V C 0.371 176.399 176.094 -0.111 0.000 1.021 162 V CA -1.110 61.220 62.300 0.051 0.000 0.848 162 V CB 2.061 33.858 31.823 -0.044 0.000 0.998 162 V HN 0.575 nan 8.190 nan 0.000 0.424 163 K N 4.124 124.363 120.400 -0.268 0.000 2.436 163 K HA 0.131 4.450 4.320 -0.001 0.000 0.282 163 K C -0.222 176.220 176.600 -0.262 0.000 1.044 163 K CA 0.340 56.360 56.287 -0.444 0.000 1.028 163 K CB 0.255 32.319 32.500 -0.728 0.000 0.919 163 K HN 0.700 nan 8.250 nan 0.000 0.474 164 N N 3.108 121.672 118.700 -0.226 0.000 2.707 164 N HA 0.168 4.907 4.740 -0.001 0.000 0.249 164 N C 0.150 175.576 175.510 -0.141 0.000 1.299 164 N CA 0.704 53.656 53.050 -0.163 0.000 0.769 164 N CB 0.456 38.855 38.487 -0.147 0.000 1.236 164 N HN 0.845 nan 8.380 nan 0.000 0.524 165 G N 2.127 110.848 108.800 -0.132 0.000 2.531 165 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.274 165 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.274 165 G C 0.882 175.719 174.900 -0.105 0.000 1.159 165 G CA 0.184 45.222 45.100 -0.103 0.000 0.969 165 G HN 0.625 nan 8.290 nan 0.000 0.554 166 G N -0.087 108.666 108.800 -0.077 0.000 2.744 166 G HA2 0.449 4.408 3.960 -0.001 0.000 0.211 166 G HA3 0.449 4.408 3.960 -0.001 0.000 0.211 166 G C 0.800 175.662 174.900 -0.064 0.000 1.143 166 G CA 1.045 46.108 45.100 -0.062 0.000 0.788 166 G HN 0.646 nan 8.290 nan 0.000 0.534 167 L N -0.416 120.751 121.223 -0.095 0.000 2.335 167 L HA 0.648 4.987 4.340 -0.001 0.000 0.268 167 L C -0.727 176.007 176.870 -0.227 0.000 1.016 167 L CA -1.144 53.622 54.840 -0.123 0.000 0.805 167 L CB 2.446 44.448 42.059 -0.096 0.000 1.311 167 L HN -0.241 nan 8.230 nan 0.000 0.456 168 V N 0.963 120.661 119.914 -0.360 0.000 2.482 168 V HA 0.284 4.403 4.120 -0.001 0.000 0.295 168 V C -0.529 175.290 176.094 -0.459 0.000 1.026 168 V CA -0.896 61.123 62.300 -0.468 0.000 0.856 168 V CB 1.519 32.885 31.823 -0.762 0.000 1.001 168 V HN 0.615 nan 8.190 nan 0.000 0.424 169 N N 3.438 121.950 118.700 -0.313 0.000 2.442 169 N HA 0.355 5.095 4.740 -0.001 0.000 0.265 169 N C 0.280 175.544 175.510 -0.411 0.000 1.138 169 N CA 0.247 53.111 53.050 -0.310 0.000 0.956 169 N CB 2.227 40.597 38.487 -0.195 0.000 1.067 169 N HN 0.879 nan 8.380 nan 0.000 0.474 170 G N 0.872 109.173 108.800 -0.831 0.000 2.441 170 G HA2 0.496 4.455 3.960 -0.001 0.000 0.334 170 G HA3 0.496 4.455 3.960 -0.001 0.000 0.334 170 G C -1.623 172.932 174.900 -0.575 0.000 1.161 170 G CA -0.337 43.935 45.100 -1.381 0.000 0.935 170 G HN 0.534 nan 8.290 nan 0.000 0.488 171 Y N 1.291 121.580 120.300 -0.018 0.000 2.298 171 Y HA 0.478 5.027 4.550 -0.001 0.000 0.322 171 Y C -0.971 175.239 175.900 0.516 0.000 1.138 171 Y CA -0.890 57.426 58.100 0.361 0.000 1.127 171 Y CB 1.483 40.100 38.460 0.263 0.000 1.178 171 Y HN 0.565 nan 8.280 nan 0.000 0.428 172 V N 3.020 123.142 119.914 0.347 0.000 2.769 172 V HA 0.932 5.051 4.120 -0.001 0.000 0.312 172 V C -0.508 175.616 176.094 0.050 0.000 1.061 172 V CA -0.444 62.030 62.300 0.291 0.000 0.931 172 V CB 1.388 33.498 31.823 0.478 0.000 1.010 172 V HN 0.825 nan 8.190 nan 0.000 0.433 173 S N 3.421 119.142 115.700 0.034 0.000 2.547 173 S HA 0.819 5.288 4.470 -0.001 0.000 0.270 173 S C -1.592 172.917 174.600 -0.152 0.000 1.150 173 S CA -0.683 57.489 58.200 -0.046 0.000 0.850 173 S CB 2.109 65.299 63.200 -0.015 0.000 1.118 173 S HN 1.173 nan 8.310 nan 0.000 0.461 174 L N 2.416 123.452 121.223 -0.312 0.000 2.422 174 L HA 0.875 5.214 4.340 -0.001 0.000 0.264 174 L C -1.777 174.938 176.870 -0.257 0.000 0.984 174 L CA -0.814 53.791 54.840 -0.392 0.000 0.819 174 L CB 1.983 43.562 42.059 -0.800 0.000 1.330 174 L HN 0.747 nan 8.230 nan 0.000 0.410 175 V N 2.922 122.724 119.914 -0.187 0.000 2.588 175 V HA 0.563 4.682 4.120 -0.001 0.000 0.304 175 V C 0.522 176.536 176.094 -0.132 0.000 1.042 175 V CA -0.494 61.733 62.300 -0.122 0.000 0.877 175 V CB 1.828 33.609 31.823 -0.070 0.000 0.996 175 V HN 0.884 nan 8.190 nan 0.000 0.425 176 G N 2.446 111.171 108.800 -0.125 0.000 2.432 176 G HA2 0.444 4.403 3.960 -0.001 0.000 0.257 176 G HA3 0.444 4.403 3.960 -0.001 0.000 0.257 176 G C 0.460 175.305 174.900 -0.090 0.000 1.238 176 G CA -0.054 44.966 45.100 -0.133 0.000 0.838 176 G HN 0.553 nan 8.290 nan 0.000 0.547 177 V N 1.454 121.316 119.914 -0.087 0.000 2.996 177 V HA 0.114 4.234 4.120 -0.001 0.000 0.235 177 V C 1.546 177.605 176.094 -0.059 0.000 1.205 177 V CA 1.162 63.424 62.300 -0.065 0.000 1.225 177 V CB 0.161 31.948 31.823 -0.059 0.000 0.995 177 V HN 0.822 nan 8.190 nan 0.000 0.484 178 S N 1.220 116.880 115.700 -0.067 0.000 2.554 178 S HA 0.100 4.569 4.470 -0.001 0.000 0.278 178 S C 1.126 175.688 174.600 -0.064 0.000 1.242 178 S CA 0.058 58.223 58.200 -0.059 0.000 1.051 178 S CB 1.125 64.292 63.200 -0.056 0.000 0.986 178 S HN 0.580 nan 8.310 nan 0.000 0.502 179 D N 3.382 123.751 120.400 -0.052 0.000 2.218 179 D HA -0.242 4.397 4.640 -0.001 0.000 0.194 179 D C 1.277 177.541 176.300 -0.061 0.000 1.007 179 D CA 2.156 56.126 54.000 -0.050 0.000 0.879 179 D CB -1.271 39.506 40.800 -0.038 0.000 0.918 179 D HN 0.597 nan 8.370 nan 0.000 0.449 180 T N 0.627 115.144 114.554 -0.063 0.000 2.643 180 T HA -0.087 4.262 4.350 -0.001 0.000 0.264 180 T C 2.297 176.939 174.700 -0.098 0.000 1.045 180 T CA 1.553 63.612 62.100 -0.069 0.000 1.155 180 T CB -0.494 68.338 68.868 -0.060 0.000 0.863 180 T HN 0.063 nan 8.240 nan 0.000 0.420 181 V N 2.675 122.520 119.914 -0.115 0.000 2.343 181 V HA -0.172 3.947 4.120 -0.001 0.000 0.247 181 V C 2.437 178.396 176.094 -0.225 0.000 1.051 181 V CA 1.493 63.691 62.300 -0.170 0.000 1.036 181 V CB -0.623 31.105 31.823 -0.160 0.000 0.654 181 V HN 0.468 nan 8.190 nan 0.000 0.451 182 N N 0.030 118.630 118.700 -0.166 0.000 2.166 182 N HA -0.174 4.565 4.740 -0.001 0.000 0.186 182 N C 1.616 177.037 175.510 -0.148 0.000 1.019 182 N CA 0.949 53.906 53.050 -0.155 0.000 0.856 182 N CB -0.269 38.168 38.487 -0.083 0.000 0.993 182 N HN 0.525 nan 8.380 nan 0.000 0.426 183 Q N 0.308 120.039 119.800 -0.115 0.000 2.938 183 Q HA 0.171 4.510 4.340 -0.001 0.000 0.343 183 Q C 0.676 176.613 176.000 -0.106 0.000 1.185 183 Q CA -0.133 55.617 55.803 -0.088 0.000 0.939 183 Q CB -0.005 28.696 28.738 -0.061 0.000 1.480 183 Q HN 0.336 nan 8.270 nan 0.000 0.442 184 M N -0.895 118.600 119.600 -0.174 0.000 2.777 184 M HA 0.099 4.578 4.480 -0.001 0.000 0.244 184 M C 0.228 176.493 176.300 -0.058 0.000 1.457 184 M CA 0.164 55.361 55.300 -0.171 0.000 1.174 184 M CB 0.553 32.966 32.600 -0.312 0.000 1.321 184 M HN 0.263 nan 8.290 nan 0.000 0.546 185 F N 0.474 120.294 119.950 -0.217 0.000 2.795 185 F HA 0.076 4.602 4.527 -0.001 0.000 0.303 185 F C 2.215 177.875 175.800 -0.233 0.000 1.186 185 F CA 0.583 58.394 58.000 -0.315 0.000 1.415 185 F CB -1.263 37.379 39.000 -0.596 0.000 1.106 185 F HN 0.061 nan 8.300 nan 0.000 0.558 186 T N -1.029 113.536 114.554 0.019 0.000 3.081 186 T HA 0.020 4.370 4.350 -0.001 0.000 0.250 186 T C 0.762 175.455 174.700 -0.011 0.000 1.100 186 T CA 0.290 62.386 62.100 -0.008 0.000 1.038 186 T CB -0.031 68.826 68.868 -0.020 0.000 0.962 186 T HN 0.251 nan 8.240 nan 0.000 0.516 187 Q N 0.874 120.675 119.800 0.000 0.000 2.306 187 Q HA 0.307 4.646 4.340 -0.001 0.000 0.265 187 Q C 0.756 176.752 176.000 -0.008 0.000 1.022 187 Q CA -0.825 54.979 55.803 0.001 0.000 0.853 187 Q CB 1.023 29.766 28.738 0.008 0.000 1.327 187 Q HN 0.117 nan 8.270 nan 0.000 0.449 188 K N 1.052 121.448 120.400 -0.007 0.000 2.569 188 K HA 0.098 4.417 4.320 -0.001 0.000 0.193 188 K C -0.798 175.800 176.600 -0.003 0.000 1.026 188 K CA 0.357 56.637 56.287 -0.012 0.000 1.093 188 K CB 0.350 32.859 32.500 0.016 0.000 0.849 188 K HN 0.425 nan 8.250 nan 0.000 0.509 189 T N 0.293 114.854 114.554 0.012 0.000 3.193 189 T HA 0.562 4.911 4.350 -0.001 0.000 0.332 189 T C -1.684 173.051 174.700 0.058 0.000 1.208 189 T CA -0.521 61.595 62.100 0.027 0.000 1.080 189 T CB 1.727 70.605 68.868 0.017 0.000 1.180 189 T HN 0.378 nan 8.240 nan 0.000 0.469 190 A N 2.914 125.788 122.820 0.090 0.000 2.602 190 A HA 0.925 5.244 4.320 -0.001 0.000 0.290 190 A C -1.436 176.210 177.584 0.104 0.000 1.114 190 A CA -0.882 51.220 52.037 0.108 0.000 0.683 190 A CB 1.887 21.003 19.000 0.193 0.000 1.281 190 A HN 0.692 nan 8.150 nan 0.000 0.416 191 N N -0.079 118.671 118.700 0.083 0.000 2.699 191 N HA 0.433 5.172 4.740 -0.001 0.000 0.271 191 N C -1.280 174.283 175.510 0.088 0.000 1.216 191 N CA -0.300 52.802 53.050 0.086 0.000 0.844 191 N CB 0.813 39.330 38.487 0.050 0.000 1.462 191 N HN 0.853 nan 8.380 nan 0.000 0.555 192 I N 0.452 121.111 120.570 0.150 0.000 2.404 192 I HA 0.610 4.780 4.170 -0.001 0.000 0.293 192 I C -0.949 175.317 176.117 0.250 0.000 0.992 192 I CA -0.639 60.754 61.300 0.154 0.000 1.149 192 I CB 1.705 39.768 38.000 0.105 0.000 1.315 192 I HN 0.433 nan 8.210 nan 0.000 0.446 193 Q N 6.600 126.509 119.800 0.181 0.000 2.305 193 Q HA 0.709 5.048 4.340 -0.001 0.000 0.271 193 Q C -2.011 174.088 176.000 0.165 0.000 1.046 193 Q CA -0.977 54.928 55.803 0.171 0.000 0.798 193 Q CB 2.785 31.569 28.738 0.078 0.000 1.286 193 Q HN 0.776 nan 8.270 nan 0.000 0.435 194 L N 2.353 123.704 121.223 0.214 0.000 2.341 194 L HA 0.651 4.990 4.340 -0.001 0.000 0.278 194 L C -0.488 176.456 176.870 0.123 0.000 1.005 194 L CA -0.832 54.112 54.840 0.174 0.000 0.818 194 L CB 1.969 44.161 42.059 0.222 0.000 1.259 194 L HN 0.568 nan 8.230 nan 0.000 0.418 195 R N 3.571 124.087 120.500 0.027 0.000 2.393 195 R HA 0.687 5.026 4.340 -0.001 0.000 0.315 195 R C -1.466 174.657 176.300 -0.294 0.000 0.952 195 R CA -0.825 55.189 56.100 -0.143 0.000 0.842 195 R CB 1.820 32.077 30.300 -0.072 0.000 1.163 195 R HN 0.295 nan 8.270 nan 0.000 0.450 196 L N 3.655 124.611 121.223 -0.445 0.000 2.346 196 L HA 0.482 4.821 4.340 -0.001 0.000 0.276 196 L C -1.003 175.335 176.870 -0.885 0.000 1.006 196 L CA -0.573 53.960 54.840 -0.512 0.000 0.817 196 L CB 1.056 42.972 42.059 -0.238 0.000 1.272 196 L HN 0.485 nan 8.230 nan 0.000 0.421 197 Y N 2.558 122.594 120.300 -0.441 0.000 2.391 197 Y HA 0.678 5.227 4.550 -0.001 0.000 0.341 197 Y C -0.676 174.971 175.900 -0.422 0.000 0.965 197 Y CA -0.606 57.328 58.100 -0.277 0.000 1.067 197 Y CB 1.596 40.007 38.460 -0.082 0.000 1.199 197 Y HN 0.306 nan 8.280 nan 0.000 0.450 198 F N 1.265 121.415 119.950 0.333 0.000 2.579 198 F HA 0.422 4.948 4.527 -0.001 0.000 0.324 198 F C 0.009 175.999 175.800 0.316 0.000 1.058 198 F CA -1.273 56.904 58.000 0.295 0.000 0.944 198 F CB 1.190 40.357 39.000 0.279 0.000 1.245 198 F HN 0.474 nan 8.300 nan 0.000 0.477 199 D N -0.917 119.747 120.400 0.441 0.000 2.433 199 D HA 0.131 4.770 4.640 -0.001 0.000 0.255 199 D C 1.129 177.654 176.300 0.374 0.000 1.226 199 D CA -0.282 53.898 54.000 0.299 0.000 1.015 199 D CB 0.236 41.156 40.800 0.200 0.000 1.091 199 D HN 0.464 nan 8.370 nan 0.000 0.527 200 S N -1.182 114.661 115.700 0.238 0.000 2.465 200 S HA -0.174 4.295 4.470 -0.001 0.000 0.241 200 S C 1.127 175.924 174.600 0.328 0.000 1.000 200 S CA 0.828 59.189 58.200 0.268 0.000 0.964 200 S CB -0.903 62.371 63.200 0.123 0.000 0.763 200 S HN 0.538 nan 8.310 nan 0.000 0.512 201 S N -0.022 115.831 115.700 0.256 0.000 2.506 201 S HA 0.604 5.073 4.470 -0.001 0.000 0.245 201 S C 1.141 175.841 174.600 0.167 0.000 1.088 201 S CA -0.193 58.119 58.200 0.187 0.000 1.099 201 S CB -0.223 63.058 63.200 0.135 0.000 0.805 201 S HN 1.139 nan 8.310 nan 0.000 0.461 202 G N 1.743 110.658 108.800 0.191 0.000 2.269 202 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.277 202 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.277 202 G C -0.194 174.786 174.900 0.134 0.000 1.008 202 G CA 0.250 45.373 45.100 0.037 0.000 0.774 202 G HN 0.684 nan 8.290 nan 0.000 0.511 203 N N -0.659 118.216 118.700 0.291 0.000 2.473 203 N HA 0.510 5.250 4.740 -0.001 0.000 0.291 203 N C -0.133 175.687 175.510 0.516 0.000 1.083 203 N CA -0.947 52.301 53.050 0.330 0.000 0.951 203 N CB 1.412 40.023 38.487 0.206 0.000 1.164 203 N HN 0.142 nan 8.380 nan 0.000 0.480 204 L N 2.737 124.253 121.223 0.487 0.000 2.410 204 L HA 0.167 4.506 4.340 -0.001 0.000 0.273 204 L C -0.943 175.975 176.870 0.080 0.000 1.152 204 L CA -0.025 54.935 54.840 0.200 0.000 0.855 204 L CB 0.378 42.534 42.059 0.161 0.000 1.129 204 L HN 0.426 nan 8.230 nan 0.000 0.463 205 L N 5.613 126.836 121.223 0.001 0.000 2.358 205 L HA 0.216 4.555 4.340 -0.001 0.000 0.274 205 L C 1.649 178.535 176.870 0.028 0.000 1.136 205 L CA 0.394 55.260 54.840 0.043 0.000 0.970 205 L CB -0.009 42.089 42.059 0.065 0.000 1.314 205 L HN 0.892 nan 8.230 nan 0.000 0.427 206 T N -1.352 113.219 114.554 0.029 0.000 2.649 206 T HA -0.323 4.027 4.350 -0.001 0.000 0.268 206 T C 1.615 176.332 174.700 0.028 0.000 1.036 206 T CA 1.723 63.838 62.100 0.024 0.000 1.157 206 T CB -0.044 68.840 68.868 0.026 0.000 0.861 206 T HN 0.427 nan 8.240 nan 0.000 0.445 207 E N 1.828 122.043 120.200 0.025 0.000 2.023 207 E HA -0.163 4.187 4.350 -0.001 0.000 0.196 207 E C 2.142 178.755 176.600 0.022 0.000 1.003 207 E CA 1.812 58.222 56.400 0.017 0.000 0.809 207 E CB -0.463 29.240 29.700 0.005 0.000 0.755 207 E HN 0.720 nan 8.360 nan 0.000 0.449 208 E N -0.319 119.896 120.200 0.026 0.000 2.358 208 E HA 0.090 4.439 4.350 -0.001 0.000 0.195 208 E C 0.043 176.780 176.600 0.229 0.000 1.010 208 E CA 0.301 56.714 56.400 0.022 0.000 0.856 208 E CB 0.316 29.934 29.700 -0.136 0.000 0.795 208 E HN 0.003 nan 8.360 nan 0.000 0.504 209 S N 0.516 116.332 115.700 0.193 0.000 2.687 209 S HA 0.130 4.599 4.470 -0.001 0.000 0.283 209 S C 0.280 174.927 174.600 0.077 0.000 1.170 209 S CA -0.787 57.502 58.200 0.148 0.000 1.008 209 S CB 1.088 64.290 63.200 0.003 0.000 1.026 209 S HN 0.076 nan 8.310 nan 0.000 0.541 210 D N 0.353 120.785 120.400 0.053 0.000 2.323 210 D HA 0.038 4.677 4.640 -0.001 0.000 0.209 210 D C 0.257 176.568 176.300 0.019 0.000 0.973 210 D CA 0.297 54.321 54.000 0.040 0.000 0.874 210 D CB -0.029 40.800 40.800 0.047 0.000 0.930 210 D HN 0.154 nan 8.370 nan 0.000 0.521 211 L N 1.827 123.055 121.223 0.008 0.000 2.281 211 L HA 0.149 4.489 4.340 -0.001 0.000 0.285 211 L C 0.503 177.376 176.870 0.006 0.000 1.074 211 L CA -0.100 54.741 54.840 0.002 0.000 0.817 211 L CB 0.869 42.928 42.059 0.001 0.000 1.168 211 L HN -0.353 nan 8.230 nan 0.000 0.434 212 K N 6.776 127.179 120.400 0.006 0.000 2.493 212 K HA 0.409 4.729 4.320 -0.001 0.000 0.207 212 K C -0.664 175.943 176.600 0.012 0.000 1.033 212 K CA 0.254 56.547 56.287 0.009 0.000 1.161 212 K CB 0.005 32.508 32.500 0.005 0.000 0.873 212 K HN 0.544 nan 8.250 nan 0.000 0.491 213 I N 1.837 122.416 120.570 0.016 0.000 2.534 213 I HA 0.237 4.406 4.170 -0.001 0.000 0.288 213 I C -2.574 173.569 176.117 0.043 0.000 1.077 213 I CA -2.441 58.872 61.300 0.021 0.000 1.051 213 I CB 2.432 40.436 38.000 0.005 0.000 1.234 213 I HN -0.231 nan 8.210 nan 0.000 0.425 214 P HA 0.111 nan 4.420 nan 0.000 0.267 214 P C -0.597 176.765 177.300 0.103 0.000 1.201 214 P CA -0.075 63.080 63.100 0.091 0.000 0.775 214 P CB 0.535 32.285 31.700 0.083 0.000 0.854 215 L N 2.514 123.828 121.223 0.151 0.000 2.417 215 L HA 0.288 4.628 4.340 -0.001 0.000 0.268 215 L C 1.078 178.017 176.870 0.115 0.000 1.158 215 L CA -0.031 54.897 54.840 0.147 0.000 0.819 215 L CB 0.236 42.401 42.059 0.176 0.000 1.112 215 L HN 0.418 nan 8.230 nan 0.000 0.458 216 K N 1.633 122.132 120.400 0.166 0.000 2.340 216 K HA 0.430 4.749 4.320 -0.001 0.000 0.244 216 K C -1.266 175.439 176.600 0.174 0.000 0.973 216 K CA -0.870 55.517 56.287 0.166 0.000 0.828 216 K CB 1.644 34.259 32.500 0.191 0.000 1.226 216 K HN 0.628 nan 8.250 nan 0.000 0.437 217 N N 1.390 120.104 118.700 0.023 0.000 2.455 217 N HA 0.111 4.850 4.740 -0.001 0.000 0.280 217 N C -0.936 174.488 175.510 -0.144 0.000 1.055 217 N CA -0.973 52.002 53.050 -0.126 0.000 0.961 217 N CB 1.697 40.116 38.487 -0.113 0.000 1.121 217 N HN 0.483 nan 8.380 nan 0.000 0.476 218 K N 1.415 121.564 120.400 -0.419 0.000 2.416 218 K HA 0.035 4.354 4.320 -0.001 0.000 0.283 218 K C -0.524 175.959 176.600 -0.195 0.000 1.037 218 K CA 0.216 56.233 56.287 -0.451 0.000 0.995 218 K CB 0.363 32.354 32.500 -0.849 0.000 0.938 218 K HN 0.728 nan 8.250 nan 0.000 0.475 219 S N 1.628 117.277 115.700 -0.085 0.000 2.824 219 S HA 0.060 4.529 4.470 -0.001 0.000 0.216 219 S C -0.410 174.190 174.600 -0.000 0.000 0.755 219 S CA -0.156 58.019 58.200 -0.041 0.000 1.122 219 S CB 0.390 63.577 63.200 -0.021 0.000 1.416 219 S HN 0.733 nan 8.310 nan 0.000 0.522 220 S N 0.071 115.782 115.700 0.019 0.000 7.171 220 S HA 0.146 4.615 4.470 -0.001 0.000 0.054 220 S C 0.144 174.806 174.600 0.103 0.000 1.447 220 S CA 0.886 59.117 58.200 0.051 0.000 1.096 220 S CB -0.132 63.104 63.200 0.060 0.000 1.278 220 S HN 0.304 nan 8.310 nan 0.000 0.541 221 T N 0.295 114.959 114.554 0.183 0.000 4.885 221 T HA 0.316 4.665 4.350 -0.001 0.000 0.303 221 T C -0.581 174.279 174.700 0.266 0.000 0.970 221 T CA 0.406 62.701 62.100 0.326 0.000 0.529 221 T CB -0.440 68.546 68.868 0.198 0.000 0.849 221 T HN 0.987 nan 8.240 nan 0.000 0.594 222 A N 1.416 124.340 122.820 0.174 0.000 2.330 222 A HA 0.768 5.087 4.320 -0.001 0.000 0.327 222 A C 0.426 178.091 177.584 0.135 0.000 1.155 222 A CA -0.174 51.940 52.037 0.130 0.000 0.803 222 A CB 1.049 20.094 19.000 0.076 0.000 1.208 222 A HN 0.181 nan 8.150 nan 0.000 0.477 223 T N 0.722 115.357 114.554 0.135 0.000 2.785 223 T HA 0.226 4.576 4.350 -0.001 0.000 0.341 223 T C 0.609 175.347 174.700 0.062 0.000 1.093 223 T CA 1.010 63.175 62.100 0.109 0.000 1.103 223 T CB 0.090 69.013 68.868 0.092 0.000 1.011 223 T HN 1.017 nan 8.240 nan 0.000 0.549 224 S N 1.144 116.867 115.700 0.039 0.000 2.549 224 S HA 0.497 4.966 4.470 -0.001 0.000 0.297 224 S C -0.362 174.254 174.600 0.026 0.000 1.115 224 S CA -0.837 57.378 58.200 0.025 0.000 1.059 224 S CB 1.511 64.717 63.200 0.010 0.000 1.046 224 S HN 0.828 nan 8.310 nan 0.000 0.506 225 E N 1.220 121.435 120.200 0.025 0.000 2.855 225 E HA 0.594 4.943 4.350 -0.001 0.000 0.259 225 E C -0.532 176.083 176.600 0.025 0.000 1.390 225 E CA 0.674 57.089 56.400 0.026 0.000 1.069 225 E CB 0.352 30.066 29.700 0.024 0.000 1.172 225 E HN 0.814 nan 8.360 nan 0.000 0.668 226 T N -1.508 113.062 114.554 0.026 0.000 0.541 226 T HA -0.076 4.273 4.350 -0.001 0.000 0.774 226 T C -0.746 173.974 174.700 0.033 0.000 0.992 226 T CA 0.266 62.383 62.100 0.027 0.000 4.077 226 T CB -0.714 68.169 68.868 0.024 0.000 2.303 226 T HN 0.293 nan 8.240 nan 0.000 0.398 227 V N 1.287 121.222 119.914 0.036 0.000 2.446 227 V HA 0.545 4.664 4.120 -0.001 0.000 0.257 227 V C 1.400 177.522 176.094 0.046 0.000 1.036 227 V CA 0.212 62.538 62.300 0.044 0.000 1.196 227 V CB 0.508 32.360 31.823 0.047 0.000 1.446 227 V HN 1.256 nan 8.190 nan 0.000 0.558 228 A N 0.936 123.783 122.820 0.045 0.000 2.259 228 A HA 0.212 4.531 4.320 -0.001 0.000 0.212 228 A C 0.992 178.611 177.584 0.057 0.000 1.178 228 A CA 1.112 53.176 52.037 0.046 0.000 0.734 228 A CB -0.276 18.749 19.000 0.042 0.000 0.774 228 A HN 1.381 nan 8.150 nan 0.000 0.481 229 S N -2.392 113.347 115.700 0.066 0.000 2.862 229 S HA -0.131 4.338 4.470 -0.001 0.000 0.856 229 S C 0.284 174.944 174.600 0.100 0.000 0.886 229 S CA 0.297 58.544 58.200 0.079 0.000 1.464 229 S CB -1.261 61.984 63.200 0.076 0.000 1.050 229 S HN 0.762 nan 8.310 nan 0.000 0.253 230 S N 5.056 120.811 115.700 0.092 0.000 2.743 230 S HA 0.126 4.595 4.470 -0.001 0.000 0.230 230 S C 1.564 176.235 174.600 0.117 0.000 0.950 230 S CA -0.295 57.979 58.200 0.123 0.000 0.976 230 S CB 0.089 63.275 63.200 -0.022 0.000 0.779 230 S HN 0.600 nan 8.310 nan 0.000 0.487 231 K N 1.451 121.891 120.400 0.067 0.000 2.283 231 K HA 0.034 4.353 4.320 -0.001 0.000 0.202 231 K C 2.034 178.616 176.600 -0.030 0.000 1.048 231 K CA 0.853 57.123 56.287 -0.029 0.000 0.948 231 K CB -0.163 32.359 32.500 0.037 0.000 0.742 231 K HN 0.399 nan 8.250 nan 0.000 0.458 232 A N 0.228 123.061 122.820 0.022 0.000 2.172 232 A HA -0.081 4.238 4.320 -0.001 0.000 0.216 232 A C 1.268 178.683 177.584 -0.281 0.000 1.154 232 A CA 1.040 52.988 52.037 -0.149 0.000 0.701 232 A CB -0.357 18.486 19.000 -0.263 0.000 0.789 232 A HN 0.201 nan 8.150 nan 0.000 0.465 233 F N -1.807 118.077 119.950 -0.111 0.000 2.706 233 F HA 0.325 4.851 4.527 -0.002 0.000 0.308 233 F C 0.703 176.471 175.800 -0.053 0.000 1.095 233 F CA -0.375 57.572 58.000 -0.088 0.000 1.244 233 F CB 0.092 39.029 39.000 -0.105 0.000 1.063 233 F HN -0.019 nan 8.300 nan 0.000 0.582 234 M N 3.834 123.408 119.600 -0.045 0.000 2.219 234 M HA 0.168 4.647 4.480 -0.001 0.000 0.353 234 M C -2.351 173.938 176.300 -0.018 0.000 1.304 234 M CA -2.643 52.471 55.300 -0.309 0.000 1.115 234 M CB -0.224 31.738 32.600 -1.064 0.000 1.664 234 M HN -0.182 nan 8.290 nan 0.000 0.459 235 P HA -0.011 nan 4.420 nan 0.000 0.265 235 P C -0.083 177.399 177.300 0.304 0.000 1.222 235 P CA -0.000 63.182 63.100 0.138 0.000 0.767 235 P CB 0.203 31.642 31.700 -0.434 0.000 0.801 236 S N 3.400 119.287 115.700 0.312 0.000 2.885 236 S HA -0.053 4.416 4.470 -0.001 0.000 0.334 236 S C 1.417 176.124 174.600 0.180 0.000 1.224 236 S CA 0.316 58.630 58.200 0.191 0.000 1.080 236 S CB -0.712 62.508 63.200 0.034 0.000 0.801 236 S HN 0.598 nan 8.310 nan 0.000 0.510 237 T N 2.385 117.087 114.554 0.245 0.000 3.439 237 T HA 0.107 4.456 4.350 -0.001 0.000 0.251 237 T C 1.107 175.863 174.700 0.094 0.000 1.108 237 T CA 0.520 62.739 62.100 0.199 0.000 0.982 237 T CB -0.252 68.779 68.868 0.271 0.000 1.024 237 T HN 0.584 nan 8.240 nan 0.000 0.573 238 T N 0.386 114.945 114.554 0.008 0.000 2.999 238 T HA 0.454 4.804 4.350 -0.001 0.000 0.247 238 T C 2.166 176.790 174.700 -0.127 0.000 1.012 238 T CA 0.340 62.421 62.100 -0.032 0.000 1.048 238 T CB -0.046 68.808 68.868 -0.023 0.000 1.020 238 T HN 0.515 nan 8.240 nan 0.000 0.478 239 A N 0.506 123.134 122.820 -0.320 0.000 2.147 239 A HA 0.317 4.636 4.320 -0.001 0.000 0.211 239 A C 0.072 177.345 177.584 -0.519 0.000 1.160 239 A CA 0.182 51.912 52.037 -0.513 0.000 0.781 239 A CB -0.226 18.277 19.000 -0.829 0.000 0.842 239 A HN 0.622 nan 8.150 nan 0.000 0.475 240 Y N -0.169 120.112 120.300 -0.031 0.000 2.592 240 Y HA 0.359 4.908 4.550 -0.001 0.000 0.354 240 Y C -2.845 172.975 175.900 -0.133 0.000 1.063 240 Y CA -2.608 55.430 58.100 -0.103 0.000 1.205 240 Y CB 0.587 38.951 38.460 -0.161 0.000 1.106 240 Y HN 0.084 nan 8.280 nan 0.000 0.649 241 P HA 0.075 nan 4.420 nan 0.000 0.274 241 P C -0.395 176.865 177.300 -0.066 0.000 1.260 241 P CA -0.004 63.112 63.100 0.027 0.000 0.793 241 P CB 0.912 32.646 31.700 0.056 0.000 1.048 242 F N -0.737 119.230 119.950 0.027 0.000 2.410 242 F HA 0.257 4.783 4.527 -0.001 0.000 0.324 242 F C 1.316 177.127 175.800 0.017 0.000 1.093 242 F CA -0.403 57.608 58.000 0.018 0.000 1.028 242 F CB 0.016 39.020 39.000 0.006 0.000 1.309 242 F HN 0.226 nan 8.300 nan 0.000 0.499 243 N N 1.374 120.245 118.700 0.285 0.000 1.994 243 N HA -0.096 4.643 4.740 -0.001 0.000 0.282 243 N C -1.325 174.254 175.510 0.115 0.000 1.372 243 N CA 0.861 54.008 53.050 0.161 0.000 0.983 243 N CB -0.335 38.245 38.487 0.155 0.000 1.390 243 N HN 0.607 nan 8.380 nan 0.000 0.481 244 T N 1.110 115.716 114.554 0.087 0.000 2.786 244 T HA 0.356 4.705 4.350 -0.001 0.000 0.316 244 T C -0.250 174.483 174.700 0.055 0.000 1.503 244 T CA -0.751 61.389 62.100 0.066 0.000 1.019 244 T CB 1.282 70.190 68.868 0.068 0.000 1.415 244 T HN 0.301 nan 8.240 nan 0.000 0.496 245 T N 0.733 115.314 114.554 0.045 0.000 2.898 245 T HA 0.554 4.903 4.350 -0.001 0.000 0.283 245 T C 1.161 175.884 174.700 0.037 0.000 1.059 245 T CA 0.350 62.474 62.100 0.040 0.000 0.958 245 T CB 0.193 69.080 68.868 0.032 0.000 1.594 245 T HN 1.284 nan 8.240 nan 0.000 0.598 246 T N -1.401 113.172 114.554 0.032 0.000 9.270 246 T HA -0.235 4.114 4.350 -0.001 0.000 0.360 246 T C 0.748 175.468 174.700 0.033 0.000 1.823 246 T CA 1.365 63.482 62.100 0.029 0.000 2.748 246 T CB -1.133 67.750 68.868 0.026 0.000 2.671 246 T HN 0.562 nan 8.240 nan 0.000 1.169 247 R N 0.910 121.433 120.500 0.040 0.000 2.592 247 R HA 0.310 4.649 4.340 -0.001 0.000 0.439 247 R C -0.273 176.062 176.300 0.058 0.000 0.995 247 R CA 0.005 56.133 56.100 0.046 0.000 1.141 247 R CB -0.051 30.275 30.300 0.044 0.000 1.495 247 R HN 0.551 nan 8.270 nan 0.000 0.579 248 D N 1.893 122.326 120.400 0.056 0.000 3.757 248 D HA -0.117 4.522 4.640 -0.001 0.000 0.272 248 D C 0.112 176.471 176.300 0.097 0.000 1.541 248 D CA 1.258 55.297 54.000 0.066 0.000 1.161 248 D CB 0.158 40.987 40.800 0.047 0.000 1.224 248 D HN 0.225 nan 8.370 nan 0.000 0.658 249 S N 2.773 118.554 115.700 0.135 0.000 4.156 249 S HA -0.410 4.059 4.470 -0.001 0.000 0.621 249 S C 1.126 175.854 174.600 0.213 0.000 1.870 249 S CA 0.972 59.321 58.200 0.248 0.000 4.247 249 S CB -1.247 62.138 63.200 0.309 0.000 0.203 249 S HN 0.911 nan 8.310 nan 0.000 0.460 250 E N 1.925 122.264 120.200 0.231 0.000 3.343 250 E HA -0.371 3.978 4.350 -0.001 0.000 0.281 250 E C -0.152 176.559 176.600 0.185 0.000 0.914 250 E CA 2.020 58.531 56.400 0.184 0.000 0.884 250 E CB -2.502 27.269 29.700 0.118 0.000 1.445 250 E HN 0.976 nan 8.360 nan 0.000 0.468 251 N N -0.274 118.526 118.700 0.167 0.000 3.040 251 N HA 0.361 5.100 4.740 -0.001 0.000 0.305 251 N C -1.172 174.206 175.510 -0.220 0.000 1.611 251 N CA -0.680 52.392 53.050 0.036 0.000 1.049 251 N CB 0.354 38.872 38.487 0.051 0.000 1.342 251 N HN 0.084 nan 8.380 nan 0.000 0.497 252 Y N 0.347 120.524 120.300 -0.205 0.000 2.512 252 Y HA 0.503 5.052 4.550 -0.001 0.000 0.348 252 Y C -0.397 175.171 175.900 -0.554 0.000 0.990 252 Y CA -0.950 56.902 58.100 -0.412 0.000 1.033 252 Y CB 2.111 40.330 38.460 -0.401 0.000 1.259 252 Y HN 0.162 nan 8.280 nan 0.000 0.461 253 I N 4.606 124.911 120.570 -0.443 0.000 2.390 253 I HA 0.251 4.421 4.170 -0.001 0.000 0.283 253 I C -0.854 175.034 176.117 -0.382 0.000 1.016 253 I CA -0.511 60.608 61.300 -0.303 0.000 1.151 253 I CB 0.388 38.324 38.000 -0.106 0.000 1.293 253 I HN 0.546 nan 8.210 nan 0.000 0.458 254 H N 4.794 123.876 119.070 0.020 0.000 2.458 254 H HA 0.786 5.341 4.556 -0.001 0.000 0.330 254 H C 0.222 175.552 175.328 0.003 0.000 1.111 254 H CA -0.592 55.422 56.048 -0.055 0.000 1.245 254 H CB 2.083 31.808 29.762 -0.062 0.000 1.456 254 H HN 0.760 nan 8.280 nan 0.000 0.488 255 G N 0.958 109.748 108.800 -0.017 0.000 2.554 255 G HA2 0.491 4.450 3.960 -0.001 0.000 0.306 255 G HA3 0.491 4.450 3.960 -0.001 0.000 0.306 255 G C -1.545 173.256 174.900 -0.165 0.000 1.320 255 G CA -0.733 44.389 45.100 0.037 0.000 0.800 255 G HN 0.474 nan 8.290 nan 0.000 0.481 256 I N 0.645 121.171 120.570 -0.073 0.000 2.499 256 I HA 0.433 4.602 4.170 -0.001 0.000 0.288 256 I C 0.153 176.122 176.117 -0.246 0.000 1.048 256 I CA -0.777 60.394 61.300 -0.215 0.000 1.062 256 I CB 1.831 39.707 38.000 -0.207 0.000 1.238 256 I HN 0.836 nan 8.210 nan 0.000 0.426 257 C N 3.396 122.499 119.300 -0.328 0.000 2.822 257 C HA 0.801 5.260 4.460 -0.001 0.000 0.341 257 C C -0.639 174.114 174.990 -0.395 0.000 1.301 257 C CA -0.853 58.070 59.018 -0.159 0.000 1.706 257 C CB 1.177 28.985 27.740 0.115 0.000 2.178 257 C HN 0.634 nan 8.230 nan 0.000 0.481 258 Y N -1.239 119.139 120.300 0.130 0.000 2.659 258 Y HA 0.672 5.222 4.550 -0.001 0.000 0.333 258 Y C -0.533 175.482 175.900 0.190 0.000 1.064 258 Y CA -0.944 57.240 58.100 0.140 0.000 1.141 258 Y CB 1.063 39.581 38.460 0.095 0.000 1.316 258 Y HN 0.836 nan 8.280 nan 0.000 0.509 259 Y N 1.900 122.341 120.300 0.234 0.000 2.406 259 Y HA 0.550 5.099 4.550 -0.001 0.000 0.340 259 Y C -1.180 174.835 175.900 0.192 0.000 0.975 259 Y CA -1.494 56.694 58.100 0.146 0.000 1.056 259 Y CB 1.660 40.094 38.460 -0.044 0.000 1.210 259 Y HN 0.662 nan 8.280 nan 0.000 0.448 260 M N 7.740 127.011 119.600 -0.548 0.000 2.101 260 M HA 0.296 4.776 4.480 -0.001 0.000 0.340 260 M C -0.263 175.722 176.300 -0.526 0.000 1.057 260 M CA -0.645 54.456 55.300 -0.330 0.000 0.984 260 M CB 0.861 33.356 32.600 -0.175 0.000 1.560 260 M HN 0.940 nan 8.290 nan 0.000 0.435 261 T N 2.101 116.566 114.554 -0.149 0.000 2.906 261 T HA 0.036 4.385 4.350 -0.001 0.000 0.329 261 T C 1.040 175.756 174.700 0.028 0.000 1.091 261 T CA 0.153 62.276 62.100 0.038 0.000 1.127 261 T CB 0.348 69.316 68.868 0.167 0.000 1.035 261 T HN 0.843 nan 8.240 nan 0.000 0.547 262 S N 3.385 119.199 115.700 0.191 0.000 2.406 262 S HA -0.127 4.343 4.470 -0.001 0.000 0.211 262 S C 1.733 176.477 174.600 0.240 0.000 1.045 262 S CA 1.121 59.441 58.200 0.200 0.000 1.058 262 S CB -1.156 62.187 63.200 0.238 0.000 1.044 262 S HN 0.977 nan 8.310 nan 0.000 0.413 263 Y N 3.098 123.425 120.300 0.045 0.000 2.044 263 Y HA 0.067 4.616 4.550 -0.001 0.000 0.264 263 Y C 1.235 177.157 175.900 0.036 0.000 1.111 263 Y CA 0.344 58.466 58.100 0.037 0.000 1.088 263 Y CB -1.800 36.684 38.460 0.040 0.000 0.981 263 Y HN 0.352 nan 8.280 nan 0.000 0.478 264 D N -0.165 119.910 120.400 -0.542 0.000 2.278 264 D HA 0.012 4.651 4.640 -0.001 0.000 0.240 264 D C 0.713 176.902 176.300 -0.185 0.000 1.347 264 D CA 0.261 53.987 54.000 -0.457 0.000 0.945 264 D CB 0.428 40.785 40.800 -0.739 0.000 1.175 264 D HN 0.311 nan 8.370 nan 0.000 0.519 265 R N -0.198 120.224 120.500 -0.130 0.000 2.572 265 R HA 0.251 4.590 4.340 -0.001 0.000 0.370 265 R C -0.333 175.932 176.300 -0.057 0.000 1.005 265 R CA -0.234 55.822 56.100 -0.073 0.000 1.146 265 R CB 0.077 30.343 30.300 -0.057 0.000 1.390 265 R HN 0.281 nan 8.270 nan 0.000 0.553 266 S N -0.038 115.632 115.700 -0.049 0.000 2.573 266 S HA 0.240 4.709 4.470 -0.001 0.000 0.277 266 S C 0.005 174.622 174.600 0.028 0.000 1.346 266 S CA -0.296 57.881 58.200 -0.038 0.000 1.034 266 S CB 0.368 63.527 63.200 -0.069 0.000 0.879 266 S HN 0.275 nan 8.310 nan 0.000 0.528 267 L N 3.800 124.988 121.223 -0.060 0.000 2.309 267 L HA 0.513 4.853 4.340 -0.001 0.000 0.282 267 L C -0.966 175.879 176.870 -0.041 0.000 1.036 267 L CA -0.527 54.334 54.840 0.035 0.000 0.806 267 L CB 0.931 42.972 42.059 -0.029 0.000 1.220 267 L HN 0.618 nan 8.230 nan 0.000 0.429 268 F N 3.550 123.603 119.950 0.171 0.000 2.426 268 F HA 0.392 4.918 4.527 -0.001 0.000 0.348 268 F C -1.932 173.940 175.800 0.120 0.000 1.124 268 F CA -2.142 55.931 58.000 0.121 0.000 1.008 268 F CB 1.682 40.707 39.000 0.043 0.000 1.139 268 F HN 0.244 nan 8.300 nan 0.000 0.452 269 P HA 0.189 nan 4.420 nan 0.000 0.276 269 P C -1.096 176.153 177.300 -0.084 0.000 1.243 269 P CA -0.126 62.928 63.100 -0.077 0.000 0.768 269 P CB 0.915 32.588 31.700 -0.044 0.000 0.856 270 L N 0.395 121.520 121.223 -0.163 0.000 2.454 270 L HA 0.478 4.818 4.340 -0.001 0.000 0.258 270 L C -0.063 176.752 176.870 -0.091 0.000 1.025 270 L CA -1.027 53.769 54.840 -0.074 0.000 0.901 270 L CB 0.656 42.714 42.059 -0.002 0.000 1.210 270 L HN 0.078 nan 8.230 nan 0.000 0.457 271 N N 3.122 121.752 118.700 -0.116 0.000 2.138 271 N HA 0.019 4.758 4.740 -0.001 0.000 0.271 271 N C -0.594 174.787 175.510 -0.216 0.000 1.272 271 N CA 0.889 53.844 53.050 -0.158 0.000 0.819 271 N CB 1.582 39.996 38.487 -0.121 0.000 1.052 271 N HN 0.760 nan 8.380 nan 0.000 0.479 272 I N 0.294 120.639 120.570 -0.374 0.000 2.689 272 I HA 0.421 4.590 4.170 -0.001 0.000 0.299 272 I C -0.805 174.989 176.117 -0.538 0.000 1.059 272 I CA -0.379 60.547 61.300 -0.624 0.000 1.055 272 I CB 1.722 39.145 38.000 -0.961 0.000 1.243 272 I HN 0.554 nan 8.210 nan 0.000 0.425 273 S N 6.824 122.210 115.700 -0.524 0.000 2.566 273 S HA 0.610 5.080 4.470 -0.001 0.000 0.273 273 S C -1.011 173.312 174.600 -0.461 0.000 1.157 273 S CA -0.735 57.255 58.200 -0.351 0.000 0.938 273 S CB 0.912 64.106 63.200 -0.009 0.000 1.087 273 S HN 0.533 nan 8.310 nan 0.000 0.474 274 I N 4.219 124.475 120.570 -0.524 0.000 2.328 274 I HA 0.227 4.396 4.170 -0.001 0.000 0.287 274 I C 1.390 177.134 176.117 -0.623 0.000 1.012 274 I CA -0.830 60.043 61.300 -0.713 0.000 1.195 274 I CB 1.207 38.682 38.000 -0.874 0.000 1.350 274 I HN 0.638 nan 8.210 nan 0.000 0.464 275 M N 5.291 124.512 119.600 -0.631 0.000 2.479 275 M HA 0.007 4.487 4.480 -0.001 0.000 0.269 275 M C 0.556 176.385 176.300 -0.786 0.000 1.076 275 M CA 1.766 56.587 55.300 -0.797 0.000 1.086 275 M CB -0.107 32.133 32.600 -0.599 0.000 1.230 275 M HN 0.534 nan 8.290 nan 0.000 0.474 276 L N 1.382 122.218 121.223 -0.644 0.000 1.761 276 L HA -0.164 4.175 4.340 -0.001 0.000 0.636 276 L C -0.661 175.908 176.870 -0.503 0.000 1.008 276 L CA -0.507 53.968 54.840 -0.608 0.000 1.334 276 L CB -1.456 40.096 42.059 -0.845 0.000 2.142 276 L HN 0.634 nan 8.230 nan 0.000 1.031 277 N N 0.310 118.766 118.700 -0.407 0.000 2.648 277 N HA -0.169 4.571 4.740 -0.001 0.000 0.265 277 N C 0.916 176.067 175.510 -0.599 0.000 1.100 277 N CA 1.291 53.971 53.050 -0.617 0.000 0.715 277 N CB -0.485 37.478 38.487 -0.874 0.000 0.881 277 N HN 0.783 nan 8.380 nan 0.000 0.548 278 S N 0.503 116.026 115.700 -0.295 0.000 2.336 278 S HA -0.031 4.438 4.470 -0.001 0.000 0.214 278 S C 0.797 175.400 174.600 0.005 0.000 1.032 278 S CA 1.506 59.609 58.200 -0.161 0.000 1.001 278 S CB 0.377 63.541 63.200 -0.060 0.000 0.953 278 S HN 0.716 nan 8.310 nan 0.000 0.430 279 R N -0.549 120.090 120.500 0.232 0.000 2.664 279 R HA 0.298 4.637 4.340 -0.001 0.000 0.260 279 R C -1.428 175.128 176.300 0.427 0.000 1.062 279 R CA -0.687 55.661 56.100 0.414 0.000 0.902 279 R CB 0.421 30.846 30.300 0.209 0.000 1.258 279 R HN 0.248 nan 8.270 nan 0.000 0.465 280 M N 3.598 123.358 119.600 0.267 0.000 2.821 280 M HA 0.153 4.633 4.480 -0.001 0.000 0.305 280 M C 0.717 176.972 176.300 -0.076 0.000 1.466 280 M CA -0.167 55.142 55.300 0.015 0.000 1.526 280 M CB 0.113 32.550 32.600 -0.271 0.000 1.321 280 M HN 0.576 nan 8.290 nan 0.000 0.492 281 I N 1.309 121.780 120.570 -0.165 0.000 3.369 281 I HA -0.053 4.116 4.170 -0.001 0.000 0.288 281 I C -0.194 175.789 176.117 -0.225 0.000 1.321 281 I CA 0.760 61.925 61.300 -0.225 0.000 1.358 281 I CB -0.269 37.509 38.000 -0.371 0.000 1.038 281 I HN 0.523 nan 8.210 nan 0.000 0.516 282 S N -2.134 113.449 115.700 -0.195 0.000 2.552 282 S HA 0.144 4.613 4.470 -0.001 0.000 0.272 282 S C 0.599 175.129 174.600 -0.118 0.000 1.150 282 S CA -0.133 57.980 58.200 -0.145 0.000 0.849 282 S CB 1.461 64.570 63.200 -0.151 0.000 1.113 282 S HN 0.043 nan 8.310 nan 0.000 0.458 283 S N 1.673 117.319 115.700 -0.091 0.000 2.383 283 S HA -0.148 4.322 4.470 -0.001 0.000 0.229 283 S C 0.987 175.540 174.600 -0.078 0.000 1.030 283 S CA 1.839 59.989 58.200 -0.084 0.000 1.002 283 S CB -0.601 62.562 63.200 -0.061 0.000 0.829 283 S HN 0.784 nan 8.310 nan 0.000 0.467 284 N N 0.757 119.423 118.700 -0.056 0.000 2.623 284 N HA 0.159 4.899 4.740 -0.001 0.000 0.263 284 N C -0.835 174.671 175.510 -0.007 0.000 1.218 284 N CA -0.354 52.680 53.050 -0.026 0.000 0.949 284 N CB 0.432 38.916 38.487 -0.005 0.000 1.270 284 N HN 0.115 nan 8.380 nan 0.000 0.507 285 V N 0.903 120.792 119.914 -0.042 0.000 2.384 285 V HA 0.441 4.560 4.120 -0.001 0.000 0.287 285 V C 0.564 176.626 176.094 -0.053 0.000 1.020 285 V CA -0.439 61.869 62.300 0.013 0.000 0.850 285 V CB 1.258 33.077 31.823 -0.007 0.000 0.987 285 V HN 0.463 nan 8.190 nan 0.000 0.436 286 A N 4.409 127.248 122.820 0.033 0.000 2.013 286 A HA 0.473 4.792 4.320 -0.001 0.000 0.204 286 A C 0.249 177.669 177.584 -0.274 0.000 1.262 286 A CA 0.659 52.542 52.037 -0.256 0.000 0.800 286 A CB 0.365 19.196 19.000 -0.283 0.000 0.909 286 A HN 0.663 nan 8.150 nan 0.000 0.472 287 Y N -2.218 118.350 120.300 0.447 0.000 2.615 287 Y HA 0.719 5.269 4.550 -0.001 0.000 0.341 287 Y C -0.065 176.120 175.900 0.475 0.000 1.089 287 Y CA -0.843 57.553 58.100 0.493 0.000 1.049 287 Y CB 1.682 40.357 38.460 0.359 0.000 1.296 287 Y HN 0.272 nan 8.280 nan 0.000 0.470 288 A N 1.317 124.398 122.820 0.436 0.000 2.574 288 A HA 0.873 5.192 4.320 -0.001 0.000 0.297 288 A C -1.876 175.691 177.584 -0.028 0.000 1.062 288 A CA -0.605 51.523 52.037 0.151 0.000 0.686 288 A CB 1.191 20.265 19.000 0.123 0.000 1.285 288 A HN 0.651 nan 8.150 nan 0.000 0.403 289 I N 1.319 121.824 120.570 -0.108 0.000 2.512 289 I HA 0.411 4.580 4.170 -0.001 0.000 0.287 289 I C -0.519 175.435 176.117 -0.272 0.000 1.069 289 I CA -0.246 60.935 61.300 -0.198 0.000 1.056 289 I CB 2.175 40.195 38.000 0.033 0.000 1.229 289 I HN 0.765 nan 8.210 nan 0.000 0.429 290 Q N 6.452 125.996 119.800 -0.428 0.000 2.327 290 Q HA 0.505 4.844 4.340 -0.001 0.000 0.270 290 Q C -1.716 173.990 176.000 -0.490 0.000 1.022 290 Q CA -0.606 55.005 55.803 -0.320 0.000 0.773 290 Q CB 1.664 30.256 28.738 -0.244 0.000 1.251 290 Q HN 0.453 nan 8.270 nan 0.000 0.457 291 F N 1.663 121.435 119.950 -0.296 0.000 2.370 291 F HA 0.437 4.963 4.527 -0.001 0.000 0.324 291 F C 0.425 175.924 175.800 -0.502 0.000 1.116 291 F CA -0.395 57.289 58.000 -0.528 0.000 1.123 291 F CB 1.153 39.797 39.000 -0.592 0.000 1.238 291 F HN 0.505 nan 8.300 nan 0.000 0.536 292 E N 1.851 121.687 120.200 -0.606 0.000 2.454 292 E HA 0.097 4.446 4.350 -0.001 0.000 0.315 292 E C -1.929 174.402 176.600 -0.448 0.000 0.907 292 E CA -0.420 55.777 56.400 -0.339 0.000 0.797 292 E CB 0.809 30.401 29.700 -0.180 0.000 1.396 292 E HN 0.522 nan 8.360 nan 0.000 0.389 293 W N 3.175 124.474 121.300 -0.003 0.000 2.335 293 W HA 0.346 5.005 4.660 -0.001 0.000 0.307 293 W C 0.255 176.781 176.519 0.012 0.000 1.117 293 W CA -0.606 56.735 57.345 -0.007 0.000 1.228 293 W CB 1.267 30.748 29.460 0.035 0.000 1.240 293 W HN 0.446 nan 8.180 nan 0.000 0.468 294 N N 3.436 122.215 118.700 0.131 0.000 2.352 294 N HA 0.401 5.140 4.740 -0.001 0.000 0.291 294 N C -2.040 173.506 175.510 0.061 0.000 1.040 294 N CA -0.559 52.542 53.050 0.086 0.000 0.864 294 N CB 1.515 40.008 38.487 0.010 0.000 1.440 294 N HN 0.263 nan 8.380 nan 0.000 0.483 295 L N 3.122 124.386 121.223 0.069 0.000 2.325 295 L HA 0.664 5.003 4.340 -0.001 0.000 0.278 295 L C -0.693 176.176 176.870 -0.002 0.000 1.023 295 L CA -0.159 54.675 54.840 -0.008 0.000 0.811 295 L CB 1.185 43.187 42.059 -0.096 0.000 1.249 295 L HN 0.783 nan 8.230 nan 0.000 0.431 296 N N 3.644 122.341 118.700 -0.005 0.000 2.805 296 N HA 0.363 5.103 4.740 -0.001 0.000 0.216 296 N C -1.068 174.458 175.510 0.028 0.000 1.447 296 N CA 0.426 53.481 53.050 0.007 0.000 0.785 296 N CB 0.930 39.416 38.487 -0.003 0.000 1.458 296 N HN 0.844 nan 8.380 nan 0.000 0.547 297 A N 0.435 123.290 122.820 0.058 0.000 3.792 297 A HA 0.785 5.104 4.320 -0.001 0.000 0.176 297 A C -0.331 177.307 177.584 0.090 0.000 1.354 297 A CA -0.082 52.017 52.037 0.104 0.000 1.480 297 A CB 0.210 19.362 19.000 0.254 0.000 1.585 297 A HN 0.329 nan 8.150 nan 0.000 0.640 298 S N 0.419 116.202 115.700 0.139 0.000 2.385 298 S HA 0.551 5.020 4.470 -0.001 0.000 0.191 298 S C -1.484 173.203 174.600 0.145 0.000 1.196 298 S CA -0.509 57.754 58.200 0.105 0.000 1.178 298 S CB 0.782 64.026 63.200 0.074 0.000 1.258 298 S HN 0.587 nan 8.310 nan 0.000 0.430 299 E N -0.062 120.203 120.200 0.109 0.000 7.248 299 E HA -0.100 4.250 4.350 -0.001 0.000 0.196 299 E C -0.760 175.897 176.600 0.096 0.000 0.968 299 E CA 0.294 56.755 56.400 0.101 0.000 1.630 299 E CB -1.195 28.581 29.700 0.127 0.000 0.910 299 E HN 0.672 nan 8.360 nan 0.000 0.277 300 S N 1.880 117.523 115.700 -0.096 0.000 2.664 300 S HA 0.678 5.147 4.470 -0.001 0.000 0.304 300 S C -2.483 172.021 174.600 -0.160 0.000 1.099 300 S CA -1.699 56.241 58.200 -0.432 0.000 1.003 300 S CB 1.212 64.017 63.200 -0.657 0.000 1.092 300 S HN 0.055 nan 8.310 nan 0.000 0.525 301 P HA -0.085 nan 4.420 nan 0.000 0.220 301 P C -1.103 176.235 177.300 0.063 0.000 1.000 301 P CA 0.756 63.959 63.100 0.172 0.000 1.063 301 P CB -0.591 31.276 31.700 0.278 0.000 1.023 302 E N 1.817 122.035 120.200 0.030 0.000 2.042 302 E HA 0.454 4.803 4.350 -0.001 0.000 0.260 302 E C 0.279 176.836 176.600 -0.071 0.000 0.975 302 E CA -0.533 55.856 56.400 -0.018 0.000 0.799 302 E CB 0.687 30.383 29.700 -0.008 0.000 1.131 302 E HN 0.131 nan 8.360 nan 0.000 0.423 303 S N 3.551 119.214 115.700 -0.062 0.000 5.689 303 S HA 0.185 4.655 4.470 -0.001 0.000 0.127 303 S C 0.444 175.018 174.600 -0.044 0.000 1.086 303 S CA 0.573 58.723 58.200 -0.083 0.000 1.406 303 S CB -0.077 63.039 63.200 -0.141 0.000 2.070 303 S HN 0.589 nan 8.310 nan 0.000 0.631 304 N N -0.440 118.248 118.700 -0.020 0.000 2.473 304 N HA -0.070 4.670 4.740 -0.001 0.000 0.306 304 N C 0.929 176.447 175.510 0.013 0.000 1.335 304 N CA 0.918 53.962 53.050 -0.010 0.000 2.535 304 N CB -0.910 37.564 38.487 -0.022 0.000 1.963 304 N HN 0.320 nan 8.380 nan 0.000 1.159 305 I N 3.055 123.636 120.570 0.018 0.000 2.358 305 I HA -0.178 3.991 4.170 -0.001 0.000 0.257 305 I C 1.451 177.612 176.117 0.073 0.000 1.123 305 I CA 1.482 62.805 61.300 0.038 0.000 1.393 305 I CB -1.841 36.187 38.000 0.047 0.000 1.073 305 I HN 0.349 nan 8.210 nan 0.000 0.437 306 A N 1.131 124.018 122.820 0.112 0.000 3.132 306 A HA -0.040 4.279 4.320 -0.001 0.000 0.288 306 A C 1.622 179.282 177.584 0.126 0.000 1.959 306 A CA 0.678 52.840 52.037 0.208 0.000 1.374 306 A CB -0.947 18.191 19.000 0.229 0.000 0.918 306 A HN 0.394 nan 8.150 nan 0.000 0.594 307 T N 1.186 115.806 114.554 0.110 0.000 3.025 307 T HA 0.038 4.387 4.350 -0.001 0.000 0.270 307 T C 0.725 175.453 174.700 0.048 0.000 1.126 307 T CA 1.110 63.237 62.100 0.045 0.000 1.105 307 T CB -0.963 67.925 68.868 0.034 0.000 0.884 307 T HN 1.202 nan 8.240 nan 0.000 0.522 308 L N 1.061 122.411 121.223 0.213 0.000 1.935 308 L HA -0.171 4.168 4.340 -0.001 0.000 0.474 308 L C -1.323 175.687 176.870 0.233 0.000 1.002 308 L CA 0.053 55.047 54.840 0.256 0.000 1.232 308 L CB -0.451 41.449 42.059 -0.265 0.000 1.316 308 L HN 0.156 nan 8.230 nan 0.000 0.686 309 T N 3.464 118.284 114.554 0.443 0.000 3.355 309 T HA 0.405 4.754 4.350 -0.001 0.000 0.324 309 T C -0.160 174.669 174.700 0.214 0.000 0.932 309 T CA 0.042 62.252 62.100 0.182 0.000 1.032 309 T CB 1.247 70.164 68.868 0.082 0.000 1.027 309 T HN 0.915 nan 8.240 nan 0.000 0.456 310 T N 1.172 115.752 114.554 0.045 0.000 2.907 310 T HA 0.500 4.849 4.350 -0.001 0.000 0.298 310 T C 0.771 175.521 174.700 0.082 0.000 1.017 310 T CA -0.639 61.493 62.100 0.053 0.000 1.118 310 T CB 0.539 69.270 68.868 -0.229 0.000 0.948 310 T HN 0.604 nan 8.240 nan 0.000 0.531 311 S N 3.171 118.961 115.700 0.150 0.000 2.592 311 S HA 0.399 4.868 4.470 -0.001 0.000 0.271 311 S C -2.641 172.005 174.600 0.077 0.000 1.326 311 S CA -1.279 56.999 58.200 0.131 0.000 1.024 311 S CB -0.045 63.278 63.200 0.205 0.000 0.921 311 S HN 0.622 nan 8.310 nan 0.000 0.527 312 P HA 0.216 nan 4.420 nan 0.000 0.266 312 P C -1.064 176.039 177.300 -0.327 0.000 1.195 312 P CA 0.037 63.009 63.100 -0.214 0.000 0.768 312 P CB 0.138 31.667 31.700 -0.285 0.000 0.838 313 F N 4.406 124.129 119.950 -0.378 0.000 2.507 313 F HA 0.557 5.083 4.527 -0.001 0.000 0.325 313 F C -1.283 174.433 175.800 -0.141 0.000 1.116 313 F CA -1.124 56.661 58.000 -0.358 0.000 0.930 313 F CB 0.709 39.707 39.000 -0.003 0.000 1.146 313 F HN 0.140 nan 8.300 nan 0.000 0.447 314 F N 7.533 127.186 119.950 -0.495 0.000 2.420 314 F HA 0.610 5.137 4.527 -0.001 0.000 0.342 314 F C -0.538 174.978 175.800 -0.473 0.000 1.113 314 F CA -0.985 56.824 58.000 -0.318 0.000 1.059 314 F CB 0.954 39.853 39.000 -0.168 0.000 1.128 314 F HN 0.428 nan 8.300 nan 0.000 0.475 315 F N -0.792 119.062 119.950 -0.161 0.000 2.675 315 F HA 0.905 5.431 4.527 -0.001 0.000 0.324 315 F C -0.890 174.927 175.800 0.029 0.000 1.106 315 F CA -1.215 56.742 58.000 -0.072 0.000 0.970 315 F CB 1.963 41.011 39.000 0.081 0.000 1.385 315 F HN 0.269 nan 8.300 nan 0.000 0.489 316 S N 0.094 115.897 115.700 0.172 0.000 2.543 316 S HA 0.583 5.052 4.470 -0.001 0.000 0.273 316 S C -1.858 172.857 174.600 0.192 0.000 1.152 316 S CA -0.828 57.374 58.200 0.004 0.000 0.910 316 S CB 1.550 64.726 63.200 -0.040 0.000 1.105 316 S HN 0.885 nan 8.310 nan 0.000 0.465 317 Y N -0.627 119.757 120.300 0.141 0.000 2.638 317 Y HA 0.846 5.396 4.550 -0.001 0.000 0.339 317 Y C -1.116 174.911 175.900 0.211 0.000 1.084 317 Y CA -1.710 56.519 58.100 0.215 0.000 1.068 317 Y CB 0.223 38.766 38.460 0.138 0.000 1.294 317 Y HN 0.363 nan 8.280 nan 0.000 0.480 318 I N 2.109 123.017 120.570 0.563 0.000 2.406 318 I HA 0.128 4.297 4.170 -0.001 0.000 0.293 318 I C 0.916 177.225 176.117 0.320 0.000 1.101 318 I CA 0.415 61.877 61.300 0.270 0.000 1.334 318 I CB 0.224 38.266 38.000 0.069 0.000 1.421 318 I HN 0.806 nan 8.210 nan 0.000 0.513 319 T N 4.388 119.037 114.554 0.158 0.000 2.788 319 T HA -0.029 4.320 4.350 -0.001 0.000 0.333 319 T C 0.346 175.105 174.700 0.097 0.000 1.090 319 T CA -0.319 61.858 62.100 0.127 0.000 1.094 319 T CB 0.309 69.147 68.868 -0.050 0.000 0.999 319 T HN 0.601 nan 8.240 nan 0.000 0.549 320 E N 2.083 122.328 120.200 0.077 0.000 2.360 320 E HA 0.123 4.472 4.350 -0.001 0.000 0.269 320 E C 0.952 177.575 176.600 0.038 0.000 1.022 320 E CA -0.125 56.322 56.400 0.078 0.000 0.887 320 E CB 0.343 30.085 29.700 0.071 0.000 0.990 320 E HN 0.638 nan 8.360 nan 0.000 0.426 321 D N 2.598 123.025 120.400 0.046 0.000 3.523 321 D HA -0.278 4.361 4.640 -0.001 0.000 0.258 321 D C 0.248 176.550 176.300 0.003 0.000 1.189 321 D CA 2.333 56.347 54.000 0.023 0.000 0.935 321 D CB -0.154 40.668 40.800 0.036 0.000 1.003 321 D HN 0.657 nan 8.370 nan 0.000 0.545 322 D N 0.000 120.409 120.400 0.015 0.000 6.856 322 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 322 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 322 D CB 0.000 40.804 40.800 0.007 0.000 0.688 322 D HN 0.000 nan 8.370 nan 0.000 0.683