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 1x04_1_A DATA FIRST_RESID 26 DATA SEQUENCE GTKLDDDFKE XERKVDVTSR AVXEIXTKTI EYLAHLSSLL QAEALLAEAX DATA SEQUENCE LKFGRELGDD CNFGPALGEV GEAXRELSEV KDSLDIEVKQ NFIDPLQNLH DATA SEQUENCE DKDLREIQHH LKKLEGRRLD FDYKKKRQGK IPDEELRQAL EKFDESKEIA DATA SEQUENCE ESSXFNLLEX DIEQVSQLSA LVQAQLEYHK QAVQILQQVT VRLEERIRQA 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 26 G HA2 0.000 nan 3.960 nan 0.000 0.244 26 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 26 G C 0.000 174.895 174.900 -0.008 0.000 0.946 26 G CA 0.000 45.100 45.100 0.000 0.000 0.502 27 T N 1.761 116.301 114.554 -0.024 0.000 2.901 27 T HA 0.455 4.805 4.350 0.000 0.000 0.301 27 T C -0.007 174.657 174.700 -0.060 0.000 1.012 27 T CA 0.426 62.476 62.100 -0.084 0.000 1.135 27 T CB 0.453 69.159 68.868 -0.271 0.000 0.936 27 T HN 0.417 nan 8.240 nan 0.000 0.539 28 K N 2.630 123.004 120.400 -0.044 0.000 2.203 28 K HA 0.577 4.897 4.320 0.000 0.000 0.251 28 K C -0.812 175.778 176.600 -0.015 0.000 0.944 28 K CA -0.801 55.477 56.287 -0.015 0.000 0.829 28 K CB 1.738 34.237 32.500 -0.001 0.000 1.125 28 K HN 0.353 nan 8.250 nan 0.000 0.430 29 L N 2.864 124.071 121.223 -0.026 0.000 2.307 29 L HA 0.170 4.510 4.340 0.000 0.000 0.282 29 L C 0.331 177.214 176.870 0.020 0.000 1.051 29 L CA -0.688 54.104 54.840 -0.080 0.000 0.804 29 L CB 0.881 42.752 42.059 -0.313 0.000 1.197 29 L HN 0.724 nan 8.230 nan 0.000 0.431 30 D N 1.349 121.778 120.400 0.048 0.000 2.406 30 D HA -0.122 4.518 4.640 0.000 0.000 0.234 30 D C -0.003 176.378 176.300 0.134 0.000 1.196 30 D CA -0.202 53.850 54.000 0.087 0.000 0.881 30 D CB 1.051 41.904 40.800 0.090 0.000 1.205 30 D HN 0.519 nan 8.370 nan 0.000 0.453 31 D N 0.761 121.219 120.400 0.098 0.000 2.144 31 D HA -0.155 4.485 4.640 0.000 0.000 0.199 31 D C 1.294 177.657 176.300 0.106 0.000 0.984 31 D CA 0.946 55.003 54.000 0.095 0.000 0.834 31 D CB -0.026 40.811 40.800 0.063 0.000 0.955 31 D HN 0.463 nan 8.370 nan 0.000 0.465 32 D N 0.269 120.731 120.400 0.103 0.000 2.092 32 D HA -0.153 4.487 4.640 0.000 0.000 0.193 32 D C 1.908 178.265 176.300 0.094 0.000 0.994 32 D CA 0.516 54.567 54.000 0.084 0.000 0.828 32 D CB -0.426 40.419 40.800 0.074 0.000 0.963 32 D HN 0.150 nan 8.370 nan 0.000 0.450 33 F N 2.087 122.049 119.950 0.021 0.000 2.126 33 F HA -0.201 4.326 4.527 0.000 0.000 0.299 33 F C 2.199 178.014 175.800 0.025 0.000 1.096 33 F CA 1.511 59.523 58.000 0.019 0.000 1.255 33 F CB -0.012 38.995 39.000 0.011 0.000 0.997 33 F HN -0.173 nan 8.300 nan 0.000 0.479 34 K N -0.145 120.445 120.400 0.316 0.000 2.002 34 K HA -0.183 4.137 4.320 0.000 0.000 0.209 34 K C 1.171 177.817 176.600 0.076 0.000 1.048 34 K CA 1.221 57.637 56.287 0.216 0.000 0.930 34 K CB -0.451 32.150 32.500 0.169 0.000 0.714 34 K HN 0.183 nan 8.250 nan 0.000 0.438 38 R N 1.733 122.227 120.500 -0.009 0.000 2.080 38 R HA -0.111 4.230 4.340 0.000 0.000 0.236 38 R C 1.915 178.209 176.300 -0.010 0.000 1.137 38 R CA 2.153 58.255 56.100 0.002 0.000 0.943 38 R CB 0.001 30.308 30.300 0.011 0.000 0.846 38 R HN 0.015 nan 8.270 nan 0.000 0.431 39 K N -0.140 120.247 120.400 -0.021 0.000 2.020 39 K HA -0.149 4.171 4.320 0.000 0.000 0.212 39 K C 2.075 178.657 176.600 -0.030 0.000 1.050 39 K CA 1.879 58.151 56.287 -0.025 0.000 0.929 39 K CB -0.335 32.145 32.500 -0.034 0.000 0.714 39 K HN 0.068 nan 8.250 nan 0.000 0.443 40 V N 2.010 121.899 119.914 -0.042 0.000 2.380 40 V HA -0.292 3.829 4.120 0.000 0.000 0.251 40 V C 2.112 178.190 176.094 -0.026 0.000 1.063 40 V CA 2.236 64.511 62.300 -0.041 0.000 1.055 40 V CB -0.599 31.193 31.823 -0.052 0.000 0.657 40 V HN 0.406 nan 8.190 nan 0.000 0.455 41 D N 0.016 120.406 120.400 -0.017 0.000 2.088 41 D HA -0.159 4.481 4.640 0.000 0.000 0.191 41 D C 2.050 178.349 176.300 -0.002 0.000 0.992 41 D CA 1.911 55.908 54.000 -0.005 0.000 0.831 41 D CB -0.251 40.552 40.800 0.005 0.000 0.973 41 D HN 0.159 nan 8.370 nan 0.000 0.447 42 V N 0.274 120.187 119.914 -0.002 0.000 2.215 42 V HA -0.361 3.759 4.120 0.000 0.000 0.249 42 V C 2.606 178.699 176.094 -0.002 0.000 1.054 42 V CA 2.537 64.837 62.300 0.000 0.000 1.012 42 V CB -1.274 30.548 31.823 -0.002 0.000 0.639 42 V HN 0.361 nan 8.190 nan 0.000 0.448 43 T N -0.533 114.015 114.554 -0.009 0.000 2.624 43 T HA -0.329 4.021 4.350 0.000 0.000 0.266 43 T C 2.122 176.818 174.700 -0.006 0.000 1.050 43 T CA 2.369 64.461 62.100 -0.012 0.000 1.163 43 T CB -0.489 68.365 68.868 -0.024 0.000 0.861 43 T HN 0.524 nan 8.240 nan 0.000 0.443 44 S N -0.036 115.660 115.700 -0.007 0.000 2.368 44 S HA -0.083 4.387 4.470 0.000 0.000 0.225 44 S C 2.185 176.803 174.600 0.031 0.000 1.030 44 S CA 1.248 59.450 58.200 0.003 0.000 0.999 44 S CB -0.140 63.049 63.200 -0.017 0.000 0.844 44 S HN 0.432 nan 8.310 nan 0.000 0.459 45 R N 0.362 120.874 120.500 0.021 0.000 2.090 45 R HA 0.125 4.465 4.340 0.000 0.000 0.228 45 R C 2.630 178.942 176.300 0.019 0.000 1.110 45 R CA 1.107 57.222 56.100 0.026 0.000 0.973 45 R CB -0.489 29.822 30.300 0.019 0.000 0.869 45 R HN 0.454 nan 8.270 nan 0.000 0.440 46 A N 0.967 123.793 122.820 0.011 0.000 1.845 46 A HA -0.071 4.249 4.320 0.000 0.000 0.215 46 A C 1.371 178.954 177.584 -0.001 0.000 1.195 46 A CA 0.962 53.004 52.037 0.007 0.000 0.616 46 A CB -0.718 18.285 19.000 0.006 0.000 0.832 46 A HN 0.078 nan 8.150 nan 0.000 0.443 53 K N 1.250 121.662 120.400 0.021 0.000 2.211 53 K HA 0.057 4.377 4.320 0.000 0.000 0.203 53 K C 1.897 178.551 176.600 0.089 0.000 1.050 53 K CA 1.395 57.711 56.287 0.048 0.000 0.945 53 K CB -0.094 32.433 32.500 0.046 0.000 0.732 53 K HN 0.217 nan 8.250 nan 0.000 0.451 54 T N 1.466 116.075 114.554 0.092 0.000 2.951 54 T HA 0.021 4.371 4.350 0.000 0.000 0.268 54 T C 1.758 176.564 174.700 0.176 0.000 1.073 54 T CA 0.714 62.901 62.100 0.146 0.000 1.134 54 T CB 0.007 69.009 68.868 0.224 0.000 0.884 54 T HN 0.136 nan 8.240 nan 0.000 0.479 55 I N 0.556 121.180 120.570 0.089 0.000 2.406 55 I HA -0.055 4.115 4.170 0.000 0.000 0.249 55 I C 2.486 178.610 176.117 0.011 0.000 1.122 55 I CA 1.127 62.455 61.300 0.047 0.000 1.431 55 I CB -0.208 37.792 38.000 0.001 0.000 1.087 55 I HN 0.247 nan 8.210 nan 0.000 0.424 56 E N 0.166 120.366 120.200 0.001 0.000 2.106 56 E HA -0.260 4.090 4.350 0.000 0.000 0.192 56 E C 1.996 178.525 176.600 -0.120 0.000 0.984 56 E CA 1.229 57.572 56.400 -0.096 0.000 0.806 56 E CB -0.136 29.531 29.700 -0.054 0.000 0.750 56 E HN 0.472 nan 8.360 nan 0.000 0.458 57 Y N 1.170 121.424 120.300 -0.076 0.000 2.114 57 Y HA -0.205 4.345 4.550 0.000 0.000 0.284 57 Y C 1.816 177.695 175.900 -0.034 0.000 1.143 57 Y CA 1.507 59.595 58.100 -0.019 0.000 1.135 57 Y CB -0.189 38.281 38.460 0.017 0.000 0.980 57 Y HN -0.045 nan 8.280 nan 0.000 0.499 58 L N -0.013 121.245 121.223 0.058 0.000 2.265 58 L HA -0.189 4.151 4.340 0.000 0.000 0.215 58 L C 2.663 179.456 176.870 -0.128 0.000 1.117 58 L CA 0.801 55.605 54.840 -0.059 0.000 0.782 58 L CB -0.945 41.150 42.059 0.061 0.000 0.914 58 L HN 0.431 nan 8.230 nan 0.000 0.441 59 A N -0.400 122.326 122.820 -0.156 0.000 1.841 59 A HA -0.214 4.106 4.320 0.000 0.000 0.214 59 A C 2.079 179.574 177.584 -0.147 0.000 1.195 59 A CA 1.317 53.247 52.037 -0.178 0.000 0.611 59 A CB -0.679 18.158 19.000 -0.272 0.000 0.835 59 A HN 0.366 nan 8.150 nan 0.000 0.443 60 H N -0.860 118.136 119.070 -0.124 0.000 2.421 60 H HA -0.091 4.465 4.556 0.000 0.000 0.298 60 H C 1.991 177.197 175.328 -0.203 0.000 1.087 60 H CA 1.557 57.519 56.048 -0.143 0.000 1.330 60 H CB -0.578 29.102 29.762 -0.136 0.000 1.388 60 H HN 0.400 nan 8.280 nan 0.000 0.526 61 L N 0.233 121.333 121.223 -0.206 0.000 2.046 61 L HA -0.148 4.192 4.340 0.000 0.000 0.208 61 L C 2.598 179.378 176.870 -0.150 0.000 1.077 61 L CA 1.862 56.539 54.840 -0.272 0.000 0.747 61 L CB -0.860 40.956 42.059 -0.404 0.000 0.896 61 L HN 0.131 nan 8.230 nan 0.000 0.432 62 S N -1.728 113.905 115.700 -0.110 0.000 2.368 62 S HA -0.215 4.255 4.470 0.000 0.000 0.225 62 S C 2.276 176.852 174.600 -0.040 0.000 1.030 62 S CA 1.612 59.772 58.200 -0.067 0.000 0.999 62 S CB -0.586 62.583 63.200 -0.053 0.000 0.844 62 S HN 0.665 nan 8.310 nan 0.000 0.459 63 S N 0.559 116.248 115.700 -0.018 0.000 2.359 63 S HA -0.115 4.355 4.470 0.000 0.000 0.224 63 S C 1.839 176.431 174.600 -0.013 0.000 1.035 63 S CA 1.554 59.758 58.200 0.006 0.000 1.018 63 S CB -0.678 62.562 63.200 0.065 0.000 0.876 63 S HN 0.525 nan 8.310 nan 0.000 0.448 64 L N 1.637 122.841 121.223 -0.032 0.000 2.027 64 L HA 0.058 4.398 4.340 0.000 0.000 0.206 64 L C 2.178 179.028 176.870 -0.032 0.000 1.074 64 L CA 1.830 56.647 54.840 -0.039 0.000 0.745 64 L CB -0.916 41.107 42.059 -0.061 0.000 0.898 64 L HN 0.463 nan 8.230 nan 0.000 0.433 65 L N -0.138 121.056 121.223 -0.047 0.000 2.051 65 L HA -0.283 4.057 4.340 0.000 0.000 0.214 65 L C 2.449 179.310 176.870 -0.016 0.000 1.076 65 L CA 2.442 57.261 54.840 -0.034 0.000 0.758 65 L CB -1.226 40.802 42.059 -0.051 0.000 0.890 65 L HN 0.654 nan 8.230 nan 0.000 0.433 66 Q N -0.626 119.164 119.800 -0.016 0.000 1.993 66 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 66 Q C 2.205 178.203 176.000 -0.003 0.000 0.984 66 Q CA 2.043 57.841 55.803 -0.008 0.000 0.837 66 Q CB -0.339 28.394 28.738 -0.008 0.000 0.902 66 Q HN 0.656 nan 8.270 nan 0.000 0.423 67 A N 0.697 123.515 122.820 -0.004 0.000 1.948 67 A HA -0.302 4.018 4.320 0.000 0.000 0.220 67 A C 1.868 179.456 177.584 0.006 0.000 1.177 67 A CA 1.951 53.989 52.037 0.001 0.000 0.636 67 A CB -0.804 18.194 19.000 -0.003 0.000 0.815 67 A HN 0.677 nan 8.150 nan 0.000 0.449 68 E N -0.210 119.993 120.200 0.005 0.000 2.007 68 E HA -0.107 4.243 4.350 0.000 0.000 0.194 68 E C 2.173 178.782 176.600 0.014 0.000 0.999 68 E CA 1.396 57.804 56.400 0.012 0.000 0.811 68 E CB -0.392 29.317 29.700 0.015 0.000 0.762 68 E HN 0.496 nan 8.360 nan 0.000 0.450 69 A N 1.074 123.900 122.820 0.010 0.000 1.958 69 A HA -0.219 4.101 4.320 0.000 0.000 0.221 69 A C 2.281 179.870 177.584 0.009 0.000 1.178 69 A CA 1.524 53.566 52.037 0.009 0.000 0.642 69 A CB -0.820 18.183 19.000 0.004 0.000 0.816 69 A HN 0.390 nan 8.150 nan 0.000 0.453 70 L N -1.445 119.784 121.223 0.009 0.000 1.994 70 L HA -0.187 4.153 4.340 0.000 0.000 0.208 70 L C 2.621 179.505 176.870 0.023 0.000 1.071 70 L CA 1.728 56.575 54.840 0.012 0.000 0.745 70 L CB -0.634 41.432 42.059 0.013 0.000 0.892 70 L HN 0.530 nan 8.230 nan 0.000 0.431 71 L N 0.351 121.590 121.223 0.027 0.000 2.043 71 L HA -0.216 4.124 4.340 0.000 0.000 0.212 71 L C 2.628 179.521 176.870 0.039 0.000 1.075 71 L CA 2.110 56.973 54.840 0.039 0.000 0.752 71 L CB -0.688 41.391 42.059 0.033 0.000 0.891 71 L HN 0.186 nan 8.230 nan 0.000 0.432 72 A N -0.963 121.873 122.820 0.027 0.000 1.908 72 A HA -0.267 4.053 4.320 0.000 0.000 0.218 72 A C 2.246 179.840 177.584 0.016 0.000 1.181 72 A CA 1.917 53.966 52.037 0.021 0.000 0.627 72 A CB -0.740 18.269 19.000 0.015 0.000 0.818 72 A HN 0.553 nan 8.150 nan 0.000 0.445 73 E N 0.270 120.476 120.200 0.010 0.000 2.028 73 E HA 0.133 4.483 4.350 0.000 0.000 0.191 73 E C 1.360 177.958 176.600 -0.002 0.000 0.988 73 E CA 0.794 57.191 56.400 -0.005 0.000 0.799 73 E CB -0.633 29.059 29.700 -0.013 0.000 0.755 73 E HN 0.596 nan 8.360 nan 0.000 0.447 77 K N 1.241 121.600 120.400 -0.067 0.000 1.974 77 K HA -0.031 4.289 4.320 0.000 0.000 0.211 77 K C 1.950 178.452 176.600 -0.163 0.000 1.039 77 K CA 1.734 57.924 56.287 -0.161 0.000 0.947 77 K CB -0.258 32.076 32.500 -0.277 0.000 0.735 77 K HN 0.047 nan 8.250 nan 0.000 0.441 78 F N 1.201 121.097 119.950 -0.089 0.000 2.192 78 F HA -0.120 4.408 4.527 0.000 0.000 0.301 78 F C 2.325 178.029 175.800 -0.160 0.000 1.079 78 F CA 1.288 59.218 58.000 -0.116 0.000 1.303 78 F CB -0.520 38.397 39.000 -0.138 0.000 1.024 78 F HN 0.382 nan 8.300 nan 0.000 0.494 79 G N -0.685 108.113 108.800 -0.002 0.000 2.471 79 G HA2 -0.204 3.756 3.960 0.000 0.000 0.219 79 G HA3 -0.204 3.756 3.960 0.000 0.000 0.219 79 G C 1.659 176.531 174.900 -0.047 0.000 1.125 79 G CA 0.464 45.512 45.100 -0.087 0.000 0.775 79 G HN 0.240 nan 8.290 nan 0.000 0.548 80 R N 0.152 120.629 120.500 -0.040 0.000 2.054 80 R HA 0.049 4.389 4.340 0.000 0.000 0.223 80 R C 2.397 178.681 176.300 -0.027 0.000 1.176 80 R CA 1.222 57.298 56.100 -0.039 0.000 0.934 80 R CB -0.527 29.738 30.300 -0.058 0.000 0.828 80 R HN 0.382 nan 8.270 nan 0.000 0.441 81 E N 0.463 120.642 120.200 -0.035 0.000 2.068 81 E HA -0.292 4.058 4.350 0.000 0.000 0.207 81 E C 1.991 178.604 176.600 0.021 0.000 1.032 81 E CA 1.927 58.320 56.400 -0.012 0.000 0.839 81 E CB -0.233 29.458 29.700 -0.015 0.000 0.758 81 E HN 0.246 nan 8.360 nan 0.000 0.457 82 L N 0.069 121.318 121.223 0.043 0.000 2.089 82 L HA -0.099 4.241 4.340 0.000 0.000 0.213 82 L C 0.951 177.836 176.870 0.024 0.000 1.079 82 L CA 2.292 57.156 54.840 0.040 0.000 0.758 82 L CB -0.691 41.374 42.059 0.009 0.000 0.891 82 L HN 0.430 nan 8.230 nan 0.000 0.433 83 G N -1.510 107.295 108.800 0.008 0.000 2.662 83 G HA2 -0.168 3.792 3.960 0.000 0.000 0.686 83 G HA3 -0.168 3.792 3.960 0.000 0.000 0.686 83 G C -0.195 174.710 174.900 0.009 0.000 1.271 83 G CA -0.033 45.071 45.100 0.008 0.000 0.816 83 G HN 0.456 nan 8.290 nan 0.000 0.608 84 D N -0.598 119.807 120.400 0.009 0.000 2.369 84 D HA 0.079 4.719 4.640 0.000 0.000 0.211 84 D C 1.390 177.702 176.300 0.019 0.000 1.077 84 D CA 0.912 54.919 54.000 0.012 0.000 0.842 84 D CB -0.024 40.779 40.800 0.006 0.000 0.947 84 D HN 0.591 nan 8.370 nan 0.000 0.509 85 D N 0.621 121.033 120.400 0.021 0.000 2.378 85 D HA -0.110 4.530 4.640 0.000 0.000 0.222 85 D C 1.110 177.427 176.300 0.029 0.000 0.980 85 D CA 0.114 54.127 54.000 0.022 0.000 0.907 85 D CB -0.454 40.357 40.800 0.020 0.000 0.899 85 D HN 0.406 nan 8.370 nan 0.000 0.527 86 C N -1.026 118.298 119.300 0.040 0.000 3.002 86 C HA 0.505 4.966 4.460 0.000 0.000 0.298 86 C C 1.574 176.602 174.990 0.064 0.000 3.043 86 C CA -0.601 58.450 59.018 0.055 0.000 1.888 86 C CB 0.236 28.022 27.740 0.076 0.000 3.007 86 C HN 0.072 nan 8.230 nan 0.000 0.425 87 N N -1.371 117.384 118.700 0.093 0.000 2.646 87 N HA 0.121 4.861 4.740 0.000 0.000 0.214 87 N C 1.314 176.933 175.510 0.181 0.000 1.042 87 N CA 0.308 53.420 53.050 0.104 0.000 0.925 87 N CB -0.130 38.404 38.487 0.079 0.000 1.383 87 N HN 0.570 nan 8.380 nan 0.000 0.439 88 F N 2.678 122.632 119.950 0.006 0.000 2.269 88 F HA 0.054 4.581 4.527 0.000 0.000 0.301 88 F C 2.018 177.828 175.800 0.018 0.000 1.082 88 F CA 0.970 58.974 58.000 0.007 0.000 1.360 88 F CB -0.865 38.135 39.000 0.000 0.000 1.041 88 F HN -0.043 nan 8.300 nan 0.000 0.512 89 G N 1.371 110.204 108.800 0.055 0.000 2.484 89 G HA2 -0.205 3.756 3.960 0.000 0.000 0.215 89 G HA3 -0.205 3.756 3.960 0.000 0.000 0.215 89 G C -0.645 174.231 174.900 -0.040 0.000 1.219 89 G CA 0.963 46.031 45.100 -0.053 0.000 0.791 89 G HN 0.322 nan 8.290 nan 0.000 0.550 90 P HA 0.041 nan 4.420 nan 0.000 0.223 90 P C 1.794 179.105 177.300 0.018 0.000 1.151 90 P CA 1.630 64.735 63.100 0.009 0.000 0.787 90 P CB 0.044 31.756 31.700 0.020 0.000 0.788 91 A N 0.438 123.287 122.820 0.049 0.000 1.897 91 A HA -0.072 4.248 4.320 0.000 0.000 0.215 91 A C 2.323 179.933 177.584 0.044 0.000 1.181 91 A CA 0.976 53.059 52.037 0.077 0.000 0.620 91 A CB -1.570 17.530 19.000 0.166 0.000 0.821 91 A HN 0.121 nan 8.150 nan 0.000 0.443 92 L N -0.546 120.659 121.223 -0.031 0.000 2.265 92 L HA -0.108 4.232 4.340 0.000 0.000 0.215 92 L C 2.548 179.391 176.870 -0.044 0.000 1.117 92 L CA 0.823 55.606 54.840 -0.095 0.000 0.782 92 L CB -0.278 41.601 42.059 -0.301 0.000 0.914 92 L HN 0.516 nan 8.230 nan 0.000 0.441 93 G N -1.046 107.735 108.800 -0.031 0.000 2.459 93 G HA2 -0.114 3.846 3.960 0.000 0.000 0.213 93 G HA3 -0.114 3.846 3.960 0.000 0.000 0.213 93 G C 1.395 176.293 174.900 -0.003 0.000 1.155 93 G CA 0.022 45.111 45.100 -0.017 0.000 0.811 93 G HN 0.335 nan 8.290 nan 0.000 0.534 94 E N 0.191 120.395 120.200 0.007 0.000 2.047 94 E HA -0.076 4.274 4.350 0.000 0.000 0.191 94 E C 2.630 179.239 176.600 0.015 0.000 0.987 94 E CA 1.050 57.457 56.400 0.012 0.000 0.799 94 E CB -0.112 29.600 29.700 0.019 0.000 0.752 94 E HN 0.255 nan 8.360 nan 0.000 0.449 95 V N 0.967 120.895 119.914 0.023 0.000 2.667 95 V HA -0.118 4.002 4.120 0.000 0.000 0.252 95 V C 2.210 178.316 176.094 0.020 0.000 1.065 95 V CA 1.610 63.926 62.300 0.027 0.000 1.083 95 V CB -0.721 31.129 31.823 0.044 0.000 0.692 95 V HN 0.381 nan 8.190 nan 0.000 0.468 96 G N -0.028 108.779 108.800 0.012 0.000 2.480 96 G HA2 -0.238 3.722 3.960 0.000 0.000 0.216 96 G HA3 -0.238 3.722 3.960 0.000 0.000 0.216 96 G C 1.472 176.376 174.900 0.007 0.000 1.200 96 G CA 0.883 45.987 45.100 0.008 0.000 0.782 96 G HN 0.544 nan 8.290 nan 0.000 0.554 97 E N 0.714 120.916 120.200 0.003 0.000 2.106 97 E HA 0.164 4.514 4.350 0.000 0.000 0.192 97 E C 2.055 178.657 176.600 0.003 0.000 0.984 97 E CA 0.125 56.526 56.400 0.001 0.000 0.806 97 E CB -0.096 29.603 29.700 -0.001 0.000 0.750 97 E HN 0.440 nan 8.360 nan 0.000 0.458 101 E N 1.185 121.390 120.200 0.009 0.000 2.106 101 E HA -0.072 4.278 4.350 0.000 0.000 0.192 101 E C 1.724 178.333 176.600 0.015 0.000 0.984 101 E CA 1.065 57.469 56.400 0.007 0.000 0.806 101 E CB 0.110 29.808 29.700 -0.003 0.000 0.750 101 E HN 0.338 nan 8.360 nan 0.000 0.458 102 L N 0.504 121.737 121.223 0.016 0.000 2.042 102 L HA -0.218 4.123 4.340 0.000 0.000 0.210 102 L C 2.771 179.697 176.870 0.092 0.000 1.076 102 L CA 1.453 56.314 54.840 0.035 0.000 0.749 102 L CB -0.581 41.498 42.059 0.033 0.000 0.893 102 L HN 0.245 nan 8.230 nan 0.000 0.432 103 S N 0.098 115.833 115.700 0.059 0.000 2.359 103 S HA -0.275 4.195 4.470 0.000 0.000 0.223 103 S C 1.743 176.372 174.600 0.049 0.000 1.039 103 S CA 1.990 60.219 58.200 0.048 0.000 1.042 103 S CB -0.214 63.001 63.200 0.025 0.000 0.915 103 S HN 0.488 nan 8.310 nan 0.000 0.439 104 E N -0.056 120.169 120.200 0.040 0.000 2.153 104 E HA -0.066 4.284 4.350 0.000 0.000 0.194 104 E C 2.104 178.738 176.600 0.058 0.000 0.988 104 E CA 1.211 57.633 56.400 0.035 0.000 0.811 104 E CB -0.180 29.534 29.700 0.023 0.000 0.746 104 E HN 0.418 nan 8.360 nan 0.000 0.466 105 V N 1.331 121.300 119.914 0.092 0.000 2.548 105 V HA -0.214 3.906 4.120 0.000 0.000 0.249 105 V C 2.018 178.259 176.094 0.244 0.000 1.055 105 V CA 1.515 63.903 62.300 0.148 0.000 1.065 105 V CB -0.278 31.608 31.823 0.105 0.000 0.681 105 V HN 0.174 nan 8.190 nan 0.000 0.462 106 K N -0.150 120.372 120.400 0.204 0.000 2.097 106 K HA -0.201 4.119 4.320 0.000 0.000 0.205 106 K C 2.045 178.614 176.600 -0.051 0.000 1.050 106 K CA 1.546 57.812 56.287 -0.034 0.000 0.938 106 K CB -0.271 32.178 32.500 -0.085 0.000 0.718 106 K HN 0.500 nan 8.250 nan 0.000 0.442 107 D N 0.209 120.609 120.400 -0.000 0.000 2.144 107 D HA -0.131 4.509 4.640 0.000 0.000 0.200 107 D C 1.881 178.186 176.300 0.009 0.000 0.978 107 D CA 0.917 54.914 54.000 -0.006 0.000 0.833 107 D CB 0.226 41.028 40.800 0.003 0.000 0.961 107 D HN -0.007 nan 8.370 nan 0.000 0.470 108 S N -0.221 115.499 115.700 0.033 0.000 2.382 108 S HA -0.146 4.324 4.470 0.000 0.000 0.228 108 S C 2.039 176.663 174.600 0.041 0.000 1.027 108 S CA 0.682 58.907 58.200 0.041 0.000 0.991 108 S CB -0.353 62.882 63.200 0.058 0.000 0.823 108 S HN 0.298 nan 8.310 nan 0.000 0.469 109 L N 1.993 123.239 121.223 0.038 0.000 2.046 109 L HA -0.060 4.281 4.340 0.000 0.000 0.208 109 L C 1.871 178.744 176.870 0.006 0.000 1.077 109 L CA 2.626 57.475 54.840 0.015 0.000 0.747 109 L CB -1.235 40.765 42.059 -0.097 0.000 0.896 109 L HN 0.380 nan 8.230 nan 0.000 0.432 110 D N -0.589 119.802 120.400 -0.014 0.000 2.088 110 D HA -0.260 4.380 4.640 0.000 0.000 0.191 110 D C 2.164 178.481 176.300 0.028 0.000 0.992 110 D CA 2.401 56.403 54.000 0.003 0.000 0.831 110 D CB -0.195 40.594 40.800 -0.018 0.000 0.973 110 D HN 0.456 nan 8.370 nan 0.000 0.447 111 I N 0.636 121.220 120.570 0.022 0.000 2.185 111 I HA -0.267 3.903 4.170 0.000 0.000 0.246 111 I C 2.472 178.613 176.117 0.041 0.000 1.088 111 I CA 1.115 62.432 61.300 0.028 0.000 1.347 111 I CB -0.350 37.663 38.000 0.023 0.000 1.041 111 I HN 0.199 nan 8.210 nan 0.000 0.415 112 E N 0.492 120.718 120.200 0.045 0.000 2.017 112 E HA -0.174 4.176 4.350 0.000 0.000 0.193 112 E C 2.449 179.091 176.600 0.071 0.000 0.997 112 E CA 1.490 57.922 56.400 0.053 0.000 0.804 112 E CB -0.315 29.416 29.700 0.051 0.000 0.757 112 E HN 0.311 nan 8.360 nan 0.000 0.448 113 V N 1.962 121.922 119.914 0.077 0.000 2.282 113 V HA -0.296 3.824 4.120 0.000 0.000 0.249 113 V C 2.500 178.691 176.094 0.162 0.000 1.057 113 V CA 2.144 64.515 62.300 0.118 0.000 1.032 113 V CB -0.572 31.324 31.823 0.122 0.000 0.645 113 V HN 0.172 nan 8.190 nan 0.000 0.447 114 K N 1.344 121.810 120.400 0.110 0.000 2.020 114 K HA -0.255 4.065 4.320 0.000 0.000 0.212 114 K C 2.188 178.830 176.600 0.070 0.000 1.050 114 K CA 2.457 58.794 56.287 0.084 0.000 0.929 114 K CB -0.583 31.948 32.500 0.051 0.000 0.714 114 K HN 0.720 nan 8.250 nan 0.000 0.443 115 Q N -1.156 118.680 119.800 0.061 0.000 2.392 115 Q HA 0.075 4.415 4.340 0.000 0.000 0.203 115 Q C 0.514 176.550 176.000 0.060 0.000 0.917 115 Q CA 0.891 56.723 55.803 0.048 0.000 0.939 115 Q CB 0.093 28.852 28.738 0.034 0.000 1.063 115 Q HN 0.399 nan 8.270 nan 0.000 0.516 116 N N -1.231 117.526 118.700 0.095 0.000 2.171 116 N HA 0.149 4.889 4.740 0.000 0.000 0.212 116 N C -0.206 175.423 175.510 0.197 0.000 1.184 116 N CA -0.015 53.101 53.050 0.110 0.000 0.888 116 N CB 0.473 39.015 38.487 0.091 0.000 1.038 116 N HN 0.143 nan 8.380 nan 0.000 0.517 117 F N 0.381 120.332 119.950 0.002 0.000 2.083 117 F HA 0.391 4.918 4.527 0.000 0.000 0.259 117 F C 1.443 177.240 175.800 -0.006 0.000 0.953 117 F CA -0.146 57.852 58.000 -0.004 0.000 1.156 117 F CB -0.134 38.861 39.000 -0.009 0.000 1.297 117 F HN -0.234 nan 8.300 nan 0.000 0.733 118 I N 1.105 121.669 120.570 -0.010 0.000 2.090 118 I HA -0.261 3.909 4.170 0.000 0.000 0.236 118 I C 1.843 177.889 176.117 -0.119 0.000 1.064 118 I CA 1.844 63.062 61.300 -0.136 0.000 1.324 118 I CB -0.517 37.477 38.000 -0.010 0.000 1.044 118 I HN 0.129 nan 8.210 nan 0.000 0.399 119 D N 0.678 121.052 120.400 -0.044 0.000 2.133 119 D HA -0.156 4.484 4.640 0.000 0.000 0.195 119 D C -0.413 175.859 176.300 -0.048 0.000 0.997 119 D CA 1.600 55.578 54.000 -0.036 0.000 0.840 119 D CB -1.708 39.087 40.800 -0.007 0.000 0.947 119 D HN 0.283 nan 8.370 nan 0.000 0.452 120 P HA -0.067 nan 4.420 nan 0.000 0.215 120 P C 1.861 179.112 177.300 -0.083 0.000 1.157 120 P CA 0.713 63.783 63.100 -0.049 0.000 0.863 120 P CB 0.002 31.685 31.700 -0.028 0.000 0.787 121 L N -1.052 120.073 121.223 -0.163 0.000 2.083 121 L HA -0.231 4.109 4.340 0.000 0.000 0.209 121 L C 2.714 179.530 176.870 -0.091 0.000 1.083 121 L CA 1.425 56.160 54.840 -0.175 0.000 0.752 121 L CB -0.799 41.059 42.059 -0.334 0.000 0.899 121 L HN -0.017 nan 8.230 nan 0.000 0.433 122 Q N 0.720 120.463 119.800 -0.094 0.000 2.050 122 Q HA -0.253 4.087 4.340 0.000 0.000 0.202 122 Q C 1.849 177.852 176.000 0.004 0.000 0.980 122 Q CA 2.244 58.012 55.803 -0.057 0.000 0.840 122 Q CB -0.297 28.399 28.738 -0.069 0.000 0.898 122 Q HN 0.416 nan 8.270 nan 0.000 0.424 123 N N -0.938 117.755 118.700 -0.012 0.000 2.223 123 N HA -0.153 4.587 4.740 0.000 0.000 0.185 123 N C 1.464 176.979 175.510 0.008 0.000 1.016 123 N CA 1.065 54.115 53.050 0.001 0.000 0.863 123 N CB -0.241 38.240 38.487 -0.010 0.000 0.983 123 N HN 0.349 nan 8.380 nan 0.000 0.429 124 L N 0.027 121.251 121.223 0.002 0.000 2.093 124 L HA -0.114 4.226 4.340 0.000 0.000 0.208 124 L C 2.222 179.102 176.870 0.017 0.000 1.085 124 L CA 1.699 56.537 54.840 -0.003 0.000 0.755 124 L CB -0.898 41.149 42.059 -0.020 0.000 0.904 124 L HN 0.398 nan 8.230 nan 0.000 0.435 125 H N -0.792 118.246 119.070 -0.054 0.000 2.436 125 H HA -0.052 4.504 4.556 0.000 0.000 0.294 125 H C 0.868 176.173 175.328 -0.039 0.000 1.048 125 H CA 1.563 57.583 56.048 -0.047 0.000 1.353 125 H CB 0.252 29.983 29.762 -0.052 0.000 1.414 125 H HN 0.421 nan 8.280 nan 0.000 0.536 126 D N -0.069 120.409 120.400 0.130 0.000 2.350 126 D HA 0.001 4.641 4.640 0.000 0.000 0.213 126 D C 1.624 177.916 176.300 -0.014 0.000 1.031 126 D CA 0.327 54.369 54.000 0.071 0.000 0.861 126 D CB 0.710 41.559 40.800 0.081 0.000 0.926 126 D HN 0.240 nan 8.370 nan 0.000 0.520 127 K N 0.505 120.888 120.400 -0.028 0.000 2.494 127 K HA 0.069 4.389 4.320 0.000 0.000 0.244 127 K C 1.267 177.833 176.600 -0.057 0.000 1.137 127 K CA 0.348 56.612 56.287 -0.038 0.000 0.872 127 K CB 0.119 32.606 32.500 -0.022 0.000 1.456 127 K HN -0.286 nan 8.250 nan 0.000 0.435 128 D N 1.034 121.407 120.400 -0.045 0.000 2.084 128 D HA -0.144 4.496 4.640 0.000 0.000 0.194 128 D C 2.006 178.268 176.300 -0.063 0.000 0.990 128 D CA 1.361 55.337 54.000 -0.040 0.000 0.826 128 D CB -0.003 40.780 40.800 -0.028 0.000 0.971 128 D HN 0.156 nan 8.370 nan 0.000 0.453 129 L N 0.552 121.716 121.223 -0.098 0.000 2.056 129 L HA -0.125 4.215 4.340 0.000 0.000 0.207 129 L C 2.811 179.580 176.870 -0.168 0.000 1.078 129 L CA 0.836 55.594 54.840 -0.137 0.000 0.749 129 L CB -0.379 41.564 42.059 -0.194 0.000 0.901 129 L HN -0.044 nan 8.230 nan 0.000 0.433 130 R N 0.484 120.860 120.500 -0.207 0.000 2.083 130 R HA -0.241 4.099 4.340 0.000 0.000 0.237 130 R C 2.272 178.494 176.300 -0.129 0.000 1.137 130 R CA 1.985 57.980 56.100 -0.174 0.000 0.951 130 R CB -0.209 30.002 30.300 -0.147 0.000 0.851 130 R HN 0.344 nan 8.270 nan 0.000 0.434 131 E N 0.235 120.347 120.200 -0.146 0.000 2.118 131 E HA -0.215 4.135 4.350 0.000 0.000 0.195 131 E C 2.003 178.441 176.600 -0.269 0.000 0.992 131 E CA 1.460 57.718 56.400 -0.236 0.000 0.804 131 E CB -0.074 29.527 29.700 -0.165 0.000 0.741 131 E HN 0.443 nan 8.360 nan 0.000 0.458 132 I N 0.752 121.278 120.570 -0.074 0.000 2.202 132 I HA -0.302 3.868 4.170 0.000 0.000 0.242 132 I C 2.848 178.977 176.117 0.019 0.000 1.091 132 I CA 1.380 62.705 61.300 0.041 0.000 1.368 132 I CB -0.341 37.675 38.000 0.026 0.000 1.058 132 I HN 0.263 nan 8.210 nan 0.000 0.410 133 Q N 0.331 120.115 119.800 -0.026 0.000 2.112 133 Q HA -0.320 4.020 4.340 0.000 0.000 0.206 133 Q C 2.354 178.353 176.000 -0.002 0.000 0.987 133 Q CA 1.910 57.704 55.803 -0.015 0.000 0.858 133 Q CB -0.272 28.439 28.738 -0.044 0.000 0.905 133 Q HN 0.564 nan 8.270 nan 0.000 0.420 134 H N -0.321 118.666 119.070 -0.138 0.000 2.270 134 H HA -0.163 4.393 4.556 0.000 0.000 0.299 134 H C 1.899 177.187 175.328 -0.067 0.000 1.077 134 H CA 2.071 58.034 56.048 -0.142 0.000 1.294 134 H CB -0.206 29.408 29.762 -0.247 0.000 1.371 134 H HN 0.483 nan 8.280 nan 0.000 0.491 135 H N 0.700 119.865 119.070 0.160 0.000 2.357 135 H HA -0.137 4.419 4.556 0.000 0.000 0.296 135 H C 2.831 178.174 175.328 0.025 0.000 1.108 135 H CA 1.245 57.348 56.048 0.091 0.000 1.273 135 H CB -0.477 29.341 29.762 0.093 0.000 1.367 135 H HN 0.348 nan 8.280 nan 0.000 0.498 136 L N 0.332 121.648 121.223 0.155 0.000 2.093 136 L HA -0.159 4.181 4.340 0.000 0.000 0.208 136 L C 2.696 179.599 176.870 0.055 0.000 1.085 136 L CA 1.146 56.059 54.840 0.122 0.000 0.755 136 L CB -0.262 41.861 42.059 0.105 0.000 0.904 136 L HN 0.195 nan 8.230 nan 0.000 0.435 137 K N 0.450 120.840 120.400 -0.016 0.000 2.025 137 K HA -0.170 4.150 4.320 0.000 0.000 0.207 137 K C 2.144 178.706 176.600 -0.063 0.000 1.049 137 K CA 1.177 57.431 56.287 -0.055 0.000 0.933 137 K CB 0.114 32.542 32.500 -0.120 0.000 0.714 137 K HN 0.158 nan 8.250 nan 0.000 0.438 138 K N 0.639 120.971 120.400 -0.114 0.000 2.103 138 K HA -0.176 4.145 4.320 0.000 0.000 0.207 138 K C 2.133 178.736 176.600 0.004 0.000 1.048 138 K CA 1.080 57.327 56.287 -0.067 0.000 0.930 138 K CB -0.168 32.298 32.500 -0.056 0.000 0.716 138 K HN 0.102 nan 8.250 nan 0.000 0.444 139 L N 1.678 122.913 121.223 0.019 0.000 2.046 139 L HA -0.187 4.153 4.340 0.000 0.000 0.208 139 L C 2.268 179.177 176.870 0.066 0.000 1.077 139 L CA 1.874 56.715 54.840 0.003 0.000 0.747 139 L CB -0.432 41.625 42.059 -0.003 0.000 0.896 139 L HN 0.073 nan 8.230 nan 0.000 0.432 140 E N -0.303 119.935 120.200 0.064 0.000 2.058 140 E HA -0.133 4.217 4.350 0.000 0.000 0.194 140 E C 2.108 178.758 176.600 0.084 0.000 0.997 140 E CA 1.619 58.067 56.400 0.079 0.000 0.801 140 E CB -0.925 28.805 29.700 0.052 0.000 0.746 140 E HN 0.496 nan 8.360 nan 0.000 0.450 141 G N 0.757 109.590 108.800 0.054 0.000 2.480 141 G HA2 -0.304 3.656 3.960 0.000 0.000 0.216 141 G HA3 -0.304 3.656 3.960 0.000 0.000 0.216 141 G C 1.666 176.626 174.900 0.099 0.000 1.200 141 G CA 0.910 46.041 45.100 0.051 0.000 0.782 141 G HN 0.138 nan 8.290 nan 0.000 0.554 142 R N 0.183 120.760 120.500 0.128 0.000 2.159 142 R HA -0.025 4.315 4.340 0.000 0.000 0.237 142 R C 2.475 178.965 176.300 0.318 0.000 1.131 142 R CA 1.076 57.297 56.100 0.203 0.000 0.982 142 R CB -0.523 29.885 30.300 0.179 0.000 0.868 142 R HN 0.439 nan 8.270 nan 0.000 0.453 143 R N 0.672 121.373 120.500 0.334 0.000 2.057 143 R HA -0.007 4.333 4.340 0.000 0.000 0.229 143 R C 2.414 178.795 176.300 0.136 0.000 1.136 143 R CA 0.897 57.145 56.100 0.247 0.000 0.952 143 R CB -0.236 30.225 30.300 0.269 0.000 0.848 143 R HN 0.107 nan 8.270 nan 0.000 0.430 144 L N 0.784 122.079 121.223 0.120 0.000 2.012 144 L HA -0.222 4.118 4.340 0.000 0.000 0.210 144 L C 2.238 179.177 176.870 0.115 0.000 1.073 144 L CA 1.749 56.642 54.840 0.088 0.000 0.748 144 L CB -0.571 41.519 42.059 0.053 0.000 0.891 144 L HN 0.310 nan 8.230 nan 0.000 0.431 145 D N -0.360 120.118 120.400 0.131 0.000 2.178 145 D HA -0.258 4.382 4.640 0.000 0.000 0.201 145 D C 1.949 178.371 176.300 0.204 0.000 0.980 145 D CA 1.036 55.130 54.000 0.157 0.000 0.842 145 D CB 0.001 40.882 40.800 0.135 0.000 0.948 145 D HN 0.281 nan 8.370 nan 0.000 0.472 146 F N 0.627 120.600 119.950 0.039 0.000 2.234 146 F HA -0.035 4.492 4.527 0.000 0.000 0.296 146 F C 1.770 177.544 175.800 -0.043 0.000 1.089 146 F CA 1.038 59.026 58.000 -0.020 0.000 1.343 146 F CB -0.099 38.830 39.000 -0.118 0.000 1.040 146 F HN -0.172 nan 8.300 nan 0.000 0.498 147 D N -0.441 119.967 120.400 0.013 0.000 2.144 147 D HA -0.230 4.410 4.640 0.000 0.000 0.199 147 D C 1.854 178.082 176.300 -0.119 0.000 0.984 147 D CA 1.516 55.461 54.000 -0.092 0.000 0.834 147 D CB -0.599 40.216 40.800 0.026 0.000 0.955 147 D HN 0.460 nan 8.370 nan 0.000 0.465 148 Y N 1.961 122.176 120.300 -0.142 0.000 2.114 148 Y HA -0.114 4.436 4.550 0.000 0.000 0.284 148 Y C 1.963 177.764 175.900 -0.164 0.000 1.119 148 Y CA 1.560 59.590 58.100 -0.118 0.000 1.108 148 Y CB -0.134 38.287 38.460 -0.065 0.000 0.995 148 Y HN -0.224 nan 8.280 nan 0.000 0.491 149 K N 0.037 120.274 120.400 -0.273 0.000 2.360 149 K HA -0.202 4.119 4.320 0.000 0.000 0.201 149 K C 1.944 178.279 176.600 -0.441 0.000 1.046 149 K CA 1.394 57.445 56.287 -0.393 0.000 0.940 149 K CB -0.107 32.302 32.500 -0.151 0.000 0.748 149 K HN 0.144 nan 8.250 nan 0.000 0.465 150 K N 1.873 121.948 120.400 -0.542 0.000 2.076 150 K HA -0.044 4.276 4.320 0.000 0.000 0.204 150 K C 1.541 177.933 176.600 -0.346 0.000 1.051 150 K CA 1.316 57.280 56.287 -0.538 0.000 0.949 150 K CB 0.123 32.176 32.500 -0.746 0.000 0.726 150 K HN -0.065 nan 8.250 nan 0.000 0.443 151 K N 0.544 120.752 120.400 -0.320 0.000 2.034 151 K HA -0.186 4.134 4.320 0.000 0.000 0.214 151 K C 0.821 177.277 176.600 -0.240 0.000 1.051 151 K CA 1.998 58.142 56.287 -0.238 0.000 0.931 151 K CB -0.248 32.123 32.500 -0.215 0.000 0.715 151 K HN 0.266 nan 8.250 nan 0.000 0.446 152 R N 1.452 121.757 120.500 -0.324 0.000 4.390 152 R HA 0.087 4.427 4.340 0.000 0.000 0.229 152 R C 1.024 177.196 176.300 -0.214 0.000 1.674 152 R CA -0.064 55.878 56.100 -0.262 0.000 1.526 152 R CB 0.247 30.353 30.300 -0.323 0.000 1.418 152 R HN 0.183 nan 8.270 nan 0.000 0.790 153 Q N 1.359 121.052 119.800 -0.179 0.000 1.993 153 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 153 Q C 1.907 177.845 176.000 -0.103 0.000 0.984 153 Q CA 2.253 57.970 55.803 -0.143 0.000 0.837 153 Q CB -0.237 28.428 28.738 -0.122 0.000 0.902 153 Q HN 0.718 nan 8.270 nan 0.000 0.423 154 G N 0.157 108.904 108.800 -0.087 0.000 2.421 154 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 154 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 154 G C 1.322 176.183 174.900 -0.064 0.000 1.143 154 G CA 0.384 45.446 45.100 -0.065 0.000 0.784 154 G HN 0.131 nan 8.290 nan 0.000 0.541 155 K N -0.278 120.074 120.400 -0.080 0.000 2.097 155 K HA 0.052 4.372 4.320 0.000 0.000 0.205 155 K C 0.661 177.219 176.600 -0.070 0.000 1.050 155 K CA 0.121 56.364 56.287 -0.074 0.000 0.938 155 K CB -0.197 32.248 32.500 -0.091 0.000 0.718 155 K HN 0.349 nan 8.250 nan 0.000 0.442 156 I N 2.349 122.866 120.570 -0.088 0.000 2.498 156 I HA 0.155 4.325 4.170 0.000 0.000 0.301 156 I C -2.339 173.747 176.117 -0.052 0.000 0.984 156 I CA -3.007 58.250 61.300 -0.071 0.000 1.204 156 I CB 1.359 39.300 38.000 -0.098 0.000 1.362 156 I HN -0.062 nan 8.210 nan 0.000 0.471 157 P HA 0.037 nan 4.420 nan 0.000 0.267 157 P C -0.155 177.135 177.300 -0.018 0.000 1.209 157 P CA 0.078 63.166 63.100 -0.020 0.000 0.763 157 P CB 0.602 32.296 31.700 -0.009 0.000 0.816 158 D N 2.542 122.932 120.400 -0.016 0.000 2.191 158 D HA -0.239 4.401 4.640 0.000 0.000 0.195 158 D C 1.543 177.847 176.300 0.007 0.000 1.003 158 D CA 1.670 55.665 54.000 -0.008 0.000 0.867 158 D CB -0.092 40.705 40.800 -0.004 0.000 0.926 158 D HN 0.522 nan 8.370 nan 0.000 0.450 159 E N 1.391 121.597 120.200 0.009 0.000 2.070 159 E HA -0.226 4.124 4.350 0.000 0.000 0.197 159 E C 1.918 178.534 176.600 0.027 0.000 1.004 159 E CA 1.583 57.994 56.400 0.018 0.000 0.805 159 E CB -0.269 29.440 29.700 0.015 0.000 0.744 159 E HN 0.369 nan 8.360 nan 0.000 0.451 160 E N -0.739 119.473 120.200 0.020 0.000 2.058 160 E HA -0.205 4.146 4.350 0.000 0.000 0.194 160 E C 2.116 178.740 176.600 0.040 0.000 0.997 160 E CA 1.208 57.625 56.400 0.028 0.000 0.801 160 E CB -0.242 29.467 29.700 0.015 0.000 0.746 160 E HN 0.307 nan 8.360 nan 0.000 0.450 161 L N 1.430 122.664 121.223 0.018 0.000 1.994 161 L HA -0.202 4.138 4.340 0.000 0.000 0.208 161 L C 2.546 179.485 176.870 0.115 0.000 1.071 161 L CA 1.927 56.781 54.840 0.024 0.000 0.745 161 L CB -0.538 41.503 42.059 -0.029 0.000 0.892 161 L HN 0.032 nan 8.230 nan 0.000 0.431 162 R N -0.829 119.724 120.500 0.089 0.000 2.113 162 R HA -0.244 4.096 4.340 0.000 0.000 0.244 162 R C 2.254 178.618 176.300 0.107 0.000 1.142 162 R CA 2.332 58.491 56.100 0.098 0.000 0.953 162 R CB -0.364 29.972 30.300 0.059 0.000 0.860 162 R HN 0.598 nan 8.270 nan 0.000 0.438 163 Q N -0.476 119.377 119.800 0.090 0.000 2.096 163 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 163 Q C 2.197 178.273 176.000 0.127 0.000 0.982 163 Q CA 1.588 57.443 55.803 0.087 0.000 0.850 163 Q CB -0.196 28.584 28.738 0.069 0.000 0.901 163 Q HN 0.469 nan 8.270 nan 0.000 0.422 164 A N 1.147 124.070 122.820 0.172 0.000 1.917 164 A HA -0.213 4.107 4.320 0.000 0.000 0.219 164 A C 2.080 179.853 177.584 0.315 0.000 1.182 164 A CA 1.495 53.687 52.037 0.259 0.000 0.633 164 A CB -0.664 18.511 19.000 0.292 0.000 0.819 164 A HN 0.342 nan 8.150 nan 0.000 0.448 165 L N -0.193 121.216 121.223 0.310 0.000 2.056 165 L HA -0.092 4.248 4.340 0.000 0.000 0.207 165 L C 2.255 179.154 176.870 0.048 0.000 1.078 165 L CA 2.529 57.385 54.840 0.027 0.000 0.749 165 L CB -0.642 41.448 42.059 0.052 0.000 0.901 165 L HN 0.591 nan 8.230 nan 0.000 0.433 166 E N -0.500 119.745 120.200 0.075 0.000 2.038 166 E HA -0.261 4.090 4.350 0.000 0.000 0.195 166 E C 2.002 178.629 176.600 0.046 0.000 1.000 166 E CA 1.400 57.829 56.400 0.048 0.000 0.803 166 E CB 0.035 29.763 29.700 0.046 0.000 0.750 166 E HN 0.383 nan 8.360 nan 0.000 0.448 167 K N 0.064 120.509 120.400 0.075 0.000 2.103 167 K HA -0.185 4.135 4.320 0.000 0.000 0.207 167 K C 2.052 178.686 176.600 0.057 0.000 1.048 167 K CA 1.066 57.393 56.287 0.067 0.000 0.930 167 K CB -0.543 32.014 32.500 0.096 0.000 0.716 167 K HN 0.232 nan 8.250 nan 0.000 0.444 168 F N 2.951 122.865 119.950 -0.060 0.000 2.060 168 F HA -0.167 4.360 4.527 0.000 0.000 0.295 168 F C 1.779 177.506 175.800 -0.121 0.000 1.120 168 F CA 1.548 59.483 58.000 -0.110 0.000 1.205 168 F CB -0.248 38.615 39.000 -0.229 0.000 0.986 168 F HN -0.032 nan 8.300 nan 0.000 0.470 169 D N 0.454 120.766 120.400 -0.147 0.000 2.116 169 D HA -0.246 4.394 4.640 0.000 0.000 0.193 169 D C 2.178 178.340 176.300 -0.230 0.000 0.998 169 D CA 1.705 55.571 54.000 -0.223 0.000 0.836 169 D CB -0.592 40.176 40.800 -0.053 0.000 0.951 169 D HN 0.544 nan 8.370 nan 0.000 0.449 170 E N 0.289 120.407 120.200 -0.137 0.000 2.085 170 E HA -0.135 4.215 4.350 0.000 0.000 0.194 170 E C 1.925 178.443 176.600 -0.136 0.000 0.994 170 E CA 0.956 57.293 56.400 -0.105 0.000 0.801 170 E CB 0.140 29.809 29.700 -0.051 0.000 0.743 170 E HN 0.021 nan 8.360 nan 0.000 0.453 171 S N 0.143 115.739 115.700 -0.174 0.000 2.406 171 S HA -0.091 4.379 4.470 0.000 0.000 0.228 171 S C 1.737 176.217 174.600 -0.200 0.000 1.020 171 S CA 0.800 58.907 58.200 -0.154 0.000 0.965 171 S CB -0.045 63.084 63.200 -0.118 0.000 0.798 171 S HN 0.212 nan 8.310 nan 0.000 0.488 172 K N 1.427 121.605 120.400 -0.371 0.000 2.057 172 K HA -0.112 4.208 4.320 0.000 0.000 0.206 172 K C 2.151 178.702 176.600 -0.081 0.000 1.050 172 K CA 1.385 57.483 56.287 -0.315 0.000 0.935 172 K CB -0.132 31.995 32.500 -0.622 0.000 0.715 172 K HN 0.353 nan 8.250 nan 0.000 0.439 173 E N 0.556 120.678 120.200 -0.130 0.000 2.051 173 E HA -0.201 4.149 4.350 0.000 0.000 0.192 173 E C 1.982 178.526 176.600 -0.094 0.000 0.991 173 E CA 1.494 57.842 56.400 -0.087 0.000 0.799 173 E CB -0.083 29.559 29.700 -0.097 0.000 0.748 173 E HN 0.348 nan 8.360 nan 0.000 0.449 174 I N 0.892 121.382 120.570 -0.134 0.000 2.208 174 I HA -0.285 3.885 4.170 0.000 0.000 0.245 174 I C 2.552 178.514 176.117 -0.259 0.000 1.097 174 I CA 1.121 62.284 61.300 -0.228 0.000 1.363 174 I CB -0.319 37.508 38.000 -0.288 0.000 1.051 174 I HN 0.184 nan 8.210 nan 0.000 0.413 175 A N 0.341 123.095 122.820 -0.110 0.000 1.873 175 A HA -0.213 4.107 4.320 0.000 0.000 0.215 175 A C 2.234 179.808 177.584 -0.017 0.000 1.186 175 A CA 1.594 53.639 52.037 0.013 0.000 0.616 175 A CB -0.592 18.525 19.000 0.195 0.000 0.823 175 A HN 0.422 nan 8.150 nan 0.000 0.442 176 E N -0.481 119.723 120.200 0.007 0.000 2.085 176 E HA -0.176 4.174 4.350 0.000 0.000 0.194 176 E C 2.295 178.878 176.600 -0.028 0.000 0.994 176 E CA 1.318 57.682 56.400 -0.059 0.000 0.801 176 E CB -0.170 29.529 29.700 -0.002 0.000 0.743 176 E HN 0.612 nan 8.360 nan 0.000 0.453 177 S N 0.898 116.574 115.700 -0.040 0.000 2.345 177 S HA -0.117 4.353 4.470 0.000 0.000 0.220 177 S C 1.374 176.015 174.600 0.069 0.000 1.031 177 S CA 0.969 59.170 58.200 0.001 0.000 0.996 177 S CB -0.237 62.935 63.200 -0.047 0.000 0.882 177 S HN 0.341 nan 8.310 nan 0.000 0.445 181 N N 1.685 120.433 118.700 0.080 0.000 2.166 181 N HA -0.124 4.616 4.740 0.000 0.000 0.186 181 N C 1.798 177.233 175.510 -0.125 0.000 1.019 181 N CA 1.862 54.888 53.050 -0.040 0.000 0.856 181 N CB -0.087 38.448 38.487 0.081 0.000 0.993 181 N HN 0.439 nan 8.380 nan 0.000 0.426 182 L N 1.376 122.551 121.223 -0.080 0.000 2.027 182 L HA -0.054 4.286 4.340 0.000 0.000 0.206 182 L C 2.175 178.970 176.870 -0.125 0.000 1.074 182 L CA 1.028 55.819 54.840 -0.081 0.000 0.745 182 L CB -0.233 41.796 42.059 -0.050 0.000 0.898 182 L HN 0.075 nan 8.230 nan 0.000 0.433 183 L N -0.697 120.430 121.223 -0.161 0.000 2.083 183 L HA -0.091 4.249 4.340 0.000 0.000 0.209 183 L C 1.501 178.225 176.870 -0.242 0.000 1.083 183 L CA 0.421 55.155 54.840 -0.176 0.000 0.752 183 L CB -0.624 41.337 42.059 -0.163 0.000 0.899 183 L HN 0.283 nan 8.230 nan 0.000 0.433 187 I N 1.999 122.546 120.570 -0.038 0.000 2.567 187 I HA -0.063 4.107 4.170 0.000 0.000 0.257 187 I C 1.757 177.868 176.117 -0.011 0.000 1.184 187 I CA 1.602 62.888 61.300 -0.023 0.000 1.451 187 I CB -0.216 37.770 38.000 -0.024 0.000 1.089 187 I HN 0.109 nan 8.210 nan 0.000 0.441 188 E N -0.469 119.723 120.200 -0.014 0.000 2.274 188 E HA -0.178 4.172 4.350 0.000 0.000 0.194 188 E C 1.911 178.518 176.600 0.012 0.000 0.996 188 E CA 0.499 56.898 56.400 -0.002 0.000 0.840 188 E CB -0.002 29.692 29.700 -0.009 0.000 0.772 188 E HN 0.556 nan 8.360 nan 0.000 0.491 189 Q N 0.132 119.936 119.800 0.007 0.000 2.123 189 Q HA -0.074 4.266 4.340 0.000 0.000 0.199 189 Q C 2.381 178.412 176.000 0.052 0.000 0.966 189 Q CA 0.847 56.665 55.803 0.024 0.000 0.845 189 Q CB -0.361 28.383 28.738 0.009 0.000 0.907 189 Q HN 0.210 nan 8.270 nan 0.000 0.439 190 V N 1.033 120.965 119.914 0.030 0.000 2.626 190 V HA -0.166 3.954 4.120 0.000 0.000 0.252 190 V C 2.167 178.281 176.094 0.034 0.000 1.067 190 V CA 1.601 63.918 62.300 0.029 0.000 1.081 190 V CB -0.443 31.386 31.823 0.010 0.000 0.686 190 V HN 0.259 nan 8.190 nan 0.000 0.468 191 S N -0.662 115.059 115.700 0.034 0.000 2.387 191 S HA -0.181 4.289 4.470 0.000 0.000 0.226 191 S C 1.981 176.620 174.600 0.065 0.000 1.026 191 S CA 1.127 59.349 58.200 0.036 0.000 0.972 191 S CB -0.151 63.066 63.200 0.027 0.000 0.814 191 S HN 0.662 nan 8.310 nan 0.000 0.477 192 Q N 0.786 120.649 119.800 0.104 0.000 2.046 192 Q HA 0.046 4.386 4.340 0.000 0.000 0.200 192 Q C 2.166 178.322 176.000 0.261 0.000 0.975 192 Q CA 0.985 56.914 55.803 0.210 0.000 0.836 192 Q CB -0.326 28.533 28.738 0.203 0.000 0.896 192 Q HN 0.423 nan 8.270 nan 0.000 0.428 193 L N 0.074 121.418 121.223 0.202 0.000 2.042 193 L HA -0.247 4.093 4.340 0.000 0.000 0.210 193 L C 2.596 179.429 176.870 -0.062 0.000 1.076 193 L CA 1.007 55.887 54.840 0.067 0.000 0.749 193 L CB -0.488 41.604 42.059 0.056 0.000 0.893 193 L HN 0.242 nan 8.230 nan 0.000 0.432 194 S N -0.624 115.071 115.700 -0.008 0.000 2.359 194 S HA -0.214 4.256 4.470 0.000 0.000 0.224 194 S C 2.116 176.694 174.600 -0.036 0.000 1.035 194 S CA 1.312 59.497 58.200 -0.024 0.000 1.018 194 S CB -0.127 63.073 63.200 -0.000 0.000 0.876 194 S HN 0.495 nan 8.310 nan 0.000 0.448 195 A N 1.160 123.979 122.820 -0.002 0.000 1.917 195 A HA -0.103 4.217 4.320 0.000 0.000 0.219 195 A C 2.116 179.657 177.584 -0.070 0.000 1.182 195 A CA 1.805 53.845 52.037 0.006 0.000 0.633 195 A CB -0.855 18.194 19.000 0.081 0.000 0.819 195 A HN 0.547 nan 8.150 nan 0.000 0.448 196 L N -0.034 121.048 121.223 -0.235 0.000 1.961 196 L HA -0.116 4.224 4.340 0.000 0.000 0.210 196 L C 2.343 179.074 176.870 -0.232 0.000 1.072 196 L CA 2.224 56.804 54.840 -0.433 0.000 0.749 196 L CB -0.689 40.751 42.059 -1.032 0.000 0.889 196 L HN 0.138 nan 8.230 nan 0.000 0.432 197 V N -0.063 119.730 119.914 -0.201 0.000 2.546 197 V HA -0.322 3.798 4.120 0.000 0.000 0.254 197 V C 2.549 178.616 176.094 -0.045 0.000 1.076 197 V CA 1.803 64.038 62.300 -0.108 0.000 1.087 197 V CB -0.839 30.929 31.823 -0.091 0.000 0.674 197 V HN 0.654 nan 8.190 nan 0.000 0.470 198 Q N 1.009 120.785 119.800 -0.040 0.000 1.941 198 Q HA -0.122 4.218 4.340 0.000 0.000 0.201 198 Q C 2.248 178.262 176.000 0.024 0.000 0.982 198 Q CA 2.410 58.211 55.803 -0.003 0.000 0.839 198 Q CB -0.774 27.964 28.738 -0.001 0.000 0.904 198 Q HN 0.495 nan 8.270 nan 0.000 0.427 199 A N -0.092 122.740 122.820 0.020 0.000 1.978 199 A HA -0.275 4.045 4.320 0.000 0.000 0.220 199 A C 2.083 179.729 177.584 0.104 0.000 1.170 199 A CA 1.884 53.953 52.037 0.053 0.000 0.636 199 A CB -0.805 18.218 19.000 0.037 0.000 0.810 199 A HN 0.535 nan 8.150 nan 0.000 0.448 200 Q N -0.794 119.058 119.800 0.087 0.000 1.993 200 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 200 Q C 1.952 178.141 176.000 0.315 0.000 0.984 200 Q CA 1.834 57.748 55.803 0.186 0.000 0.837 200 Q CB -0.501 28.288 28.738 0.084 0.000 0.902 200 Q HN 0.538 nan 8.270 nan 0.000 0.423 201 L N 0.497 121.822 121.223 0.170 0.000 2.083 201 L HA -0.145 4.195 4.340 0.000 0.000 0.209 201 L C 2.004 178.960 176.870 0.144 0.000 1.083 201 L CA 1.983 56.910 54.840 0.145 0.000 0.752 201 L CB -0.579 41.514 42.059 0.057 0.000 0.899 201 L HN 0.256 nan 8.230 nan 0.000 0.433 202 E N -1.374 118.898 120.200 0.119 0.000 2.110 202 E HA -0.293 4.057 4.350 0.000 0.000 0.193 202 E C 2.095 178.745 176.600 0.083 0.000 0.988 202 E CA 1.634 58.084 56.400 0.083 0.000 0.804 202 E CB -0.522 29.221 29.700 0.071 0.000 0.745 202 E HN 0.636 nan 8.360 nan 0.000 0.458 203 Y N 0.502 120.816 120.300 0.023 0.000 2.109 203 Y HA -0.224 4.326 4.550 0.000 0.000 0.285 203 Y C 2.296 178.148 175.900 -0.080 0.000 1.131 203 Y CA 2.373 60.442 58.100 -0.052 0.000 1.121 203 Y CB -0.585 37.805 38.460 -0.117 0.000 0.987 203 Y HN 0.203 nan 8.280 nan 0.000 0.495 204 H N 0.326 119.339 119.070 -0.096 0.000 2.387 204 H HA -0.137 4.419 4.556 0.000 0.000 0.299 204 H C 2.062 177.283 175.328 -0.178 0.000 1.099 204 H CA 1.907 57.852 56.048 -0.172 0.000 1.315 204 H CB 0.002 29.793 29.762 0.049 0.000 1.380 204 H HN 0.425 nan 8.280 nan 0.000 0.513 205 K N 0.440 120.841 120.400 0.002 0.000 2.062 205 K HA -0.148 4.172 4.320 0.000 0.000 0.205 205 K C 2.378 178.928 176.600 -0.083 0.000 1.051 205 K CA 0.890 57.163 56.287 -0.023 0.000 0.941 205 K CB 0.047 32.549 32.500 0.003 0.000 0.719 205 K HN 0.057 nan 8.250 nan 0.000 0.440 206 Q N 0.889 120.613 119.800 -0.126 0.000 2.096 206 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 206 Q C 1.776 177.658 176.000 -0.196 0.000 0.982 206 Q CA 2.038 57.756 55.803 -0.140 0.000 0.850 206 Q CB -0.191 28.461 28.738 -0.142 0.000 0.901 206 Q HN 0.321 nan 8.270 nan 0.000 0.422 207 A N -0.806 121.808 122.820 -0.343 0.000 1.897 207 A HA -0.079 4.241 4.320 0.000 0.000 0.215 207 A C 2.266 179.752 177.584 -0.163 0.000 1.181 207 A CA 1.316 53.157 52.037 -0.327 0.000 0.620 207 A CB -0.813 17.846 19.000 -0.569 0.000 0.821 207 A HN 0.267 nan 8.150 nan 0.000 0.443 208 V N 0.273 120.115 119.914 -0.121 0.000 2.453 208 V HA -0.294 3.827 4.120 0.000 0.000 0.252 208 V C 2.772 178.837 176.094 -0.049 0.000 1.068 208 V CA 2.141 64.407 62.300 -0.057 0.000 1.070 208 V CB -0.668 31.138 31.823 -0.029 0.000 0.664 208 V HN 0.536 nan 8.190 nan 0.000 0.461 209 Q N -0.373 119.392 119.800 -0.059 0.000 1.941 209 Q HA -0.100 4.240 4.340 0.000 0.000 0.201 209 Q C 2.282 178.258 176.000 -0.040 0.000 0.982 209 Q CA 1.970 57.748 55.803 -0.043 0.000 0.839 209 Q CB -0.557 28.155 28.738 -0.043 0.000 0.904 209 Q HN 0.576 nan 8.270 nan 0.000 0.427 210 I N 0.952 121.491 120.570 -0.052 0.000 2.103 210 I HA -0.391 3.780 4.170 0.000 0.000 0.241 210 I C 2.470 178.570 176.117 -0.029 0.000 1.036 210 I CA 1.481 62.757 61.300 -0.041 0.000 1.300 210 I CB -0.640 37.329 38.000 -0.052 0.000 1.010 210 I HN 0.151 nan 8.210 nan 0.000 0.406 211 L N -0.304 120.899 121.223 -0.034 0.000 1.976 211 L HA -0.270 4.070 4.340 0.000 0.000 0.209 211 L C 2.745 179.609 176.870 -0.011 0.000 1.071 211 L CA 1.613 56.442 54.840 -0.018 0.000 0.746 211 L CB -0.704 41.344 42.059 -0.018 0.000 0.890 211 L HN 0.302 nan 8.230 nan 0.000 0.432 212 Q N -0.396 119.395 119.800 -0.014 0.000 2.217 212 Q HA -0.332 4.008 4.340 0.000 0.000 0.209 212 Q C 2.181 178.177 176.000 -0.007 0.000 0.988 212 Q CA 2.180 57.978 55.803 -0.009 0.000 0.878 212 Q CB -0.046 28.685 28.738 -0.011 0.000 0.909 212 Q HN 0.435 nan 8.270 nan 0.000 0.424 213 Q N -0.759 119.035 119.800 -0.009 0.000 1.965 213 Q HA -0.146 4.194 4.340 0.000 0.000 0.200 213 Q C 1.953 177.952 176.000 -0.002 0.000 0.981 213 Q CA 1.770 57.569 55.803 -0.006 0.000 0.834 213 Q CB -0.055 28.678 28.738 -0.009 0.000 0.900 213 Q HN 0.304 nan 8.270 nan 0.000 0.426 214 V N 0.909 120.823 119.914 -0.001 0.000 2.867 214 V HA -0.208 3.912 4.120 0.000 0.000 0.260 214 V C 2.019 178.117 176.094 0.008 0.000 1.099 214 V CA 1.995 64.298 62.300 0.005 0.000 1.122 214 V CB -0.576 31.251 31.823 0.007 0.000 0.708 214 V HN 0.521 nan 8.190 nan 0.000 0.490 215 T N -1.192 113.365 114.554 0.005 0.000 3.035 215 T HA -0.082 4.268 4.350 0.000 0.000 0.268 215 T C 1.742 176.446 174.700 0.006 0.000 1.109 215 T CA 1.255 63.359 62.100 0.007 0.000 1.119 215 T CB 0.290 69.160 68.868 0.004 0.000 0.900 215 T HN 0.332 nan 8.240 nan 0.000 0.503 216 V N 0.991 120.908 119.914 0.005 0.000 2.992 216 V HA 0.084 4.204 4.120 0.000 0.000 0.250 216 V C 2.298 178.396 176.094 0.007 0.000 1.090 216 V CA 0.825 63.127 62.300 0.004 0.000 1.101 216 V CB -0.210 31.614 31.823 0.002 0.000 0.743 216 V HN 0.312 nan 8.190 nan 0.000 0.468 217 R N -0.318 120.187 120.500 0.008 0.000 2.115 217 R HA 0.001 4.342 4.340 0.000 0.000 0.230 217 R C 2.105 178.414 176.300 0.015 0.000 1.111 217 R CA 1.297 57.404 56.100 0.011 0.000 0.976 217 R CB -0.254 30.052 30.300 0.011 0.000 0.870 217 R HN 0.411 nan 8.270 nan 0.000 0.445 218 L N 0.661 121.894 121.223 0.017 0.000 2.240 218 L HA -0.070 4.270 4.340 0.000 0.000 0.211 218 L C 2.137 179.017 176.870 0.016 0.000 1.106 218 L CA 0.664 55.517 54.840 0.022 0.000 0.793 218 L CB -0.212 41.863 42.059 0.025 0.000 0.927 218 L HN 0.094 nan 8.230 nan 0.000 0.446 219 E N 0.486 120.693 120.200 0.011 0.000 2.077 219 E HA -0.196 4.154 4.350 0.000 0.000 0.193 219 E C 1.910 178.514 176.600 0.008 0.000 0.989 219 E CA 1.022 57.426 56.400 0.008 0.000 0.800 219 E CB -0.032 29.672 29.700 0.005 0.000 0.746 219 E HN 0.541 nan 8.360 nan 0.000 0.452 220 E N 0.726 120.932 120.200 0.009 0.000 2.001 220 E HA -0.155 4.195 4.350 0.000 0.000 0.195 220 E C 2.260 178.866 176.600 0.011 0.000 1.002 220 E CA 0.790 57.195 56.400 0.009 0.000 0.819 220 E CB -0.193 29.512 29.700 0.009 0.000 0.769 220 E HN 0.140 nan 8.360 nan 0.000 0.454 221 R N 0.524 121.033 120.500 0.015 0.000 2.136 221 R HA -0.212 4.128 4.340 0.000 0.000 0.242 221 R C 2.455 178.763 176.300 0.014 0.000 1.131 221 R CA 1.743 57.854 56.100 0.018 0.000 0.937 221 R CB -0.755 29.562 30.300 0.028 0.000 0.863 221 R HN 0.280 nan 8.270 nan 0.000 0.435 222 I N -0.003 120.574 120.570 0.012 0.000 2.657 222 I HA -0.248 3.922 4.170 0.000 0.000 0.261 222 I C 2.591 178.710 176.117 0.003 0.000 1.212 222 I CA 1.071 62.374 61.300 0.006 0.000 1.453 222 I CB -0.263 37.739 38.000 0.003 0.000 1.092 222 I HN 0.213 nan 8.210 nan 0.000 0.452 223 R N 0.477 120.979 120.500 0.005 0.000 2.175 223 R HA -0.005 4.335 4.340 0.000 0.000 0.202 223 R C 1.655 177.957 176.300 0.004 0.000 1.018 223 R CA 0.316 56.418 56.100 0.003 0.000 1.029 223 R CB 0.321 30.623 30.300 0.003 0.000 0.959 223 R HN 0.219 nan 8.270 nan 0.000 0.480 224 Q N 0.650 120.454 119.800 0.006 0.000 2.431 224 Q HA 0.176 4.516 4.340 0.000 0.000 0.210 224 Q C 0.342 176.346 176.000 0.006 0.000 0.958 224 Q CA 0.350 56.157 55.803 0.006 0.000 0.957 224 Q CB 0.203 28.946 28.738 0.008 0.000 1.007 224 Q HN 0.272 nan 8.270 nan 0.000 0.511 225 A N 0.000 122.823 122.820 0.005 0.000 2.254 225 A HA 0.000 4.320 4.320 0.000 0.000 0.244 225 A CA 0.000 52.039 52.037 0.003 0.000 0.836 225 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 225 A HN 0.000 nan 8.150 nan 0.000 0.486