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 2rce_1_B DATA FIRST_RESID 37 DATA SEQUENCE FDSTDETPAS YNLAVRRAAP AVVNVYNRGL NXXXHNQLEI RTLGSGVIMD DATA SEQUENCE QRGYIITNKH VINDADQIIV ALQDGRVFEA LLVGSDSLTD LAVLKINATG DATA SEQUENCE GLPTIPINAR RVPHIGDVVL AIGNPYNLGQ TITQGIISAT GRIGLNPTGR DATA SEQUENCE QNFLQTDASI NHGNXGGALV NSLGELMGIN TLSFDKSNDG ETPEGIGFAI DATA SEQUENCE PFQLATKIMD KLIRDG 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 37 F HA 0.000 nan 4.527 nan 0.000 0.279 37 F C 0.000 175.798 175.800 -0.003 0.000 0.967 37 F CA 0.000 57.998 58.000 -0.003 0.000 1.383 37 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 38 D N 1.333 121.816 120.400 0.138 0.000 2.446 38 D HA 0.377 5.017 4.640 0.000 0.000 0.251 38 D C 0.230 176.634 176.300 0.172 0.000 1.137 38 D CA 0.012 54.046 54.000 0.057 0.000 0.890 38 D CB 1.544 42.350 40.800 0.009 0.000 1.071 38 D HN 0.773 nan 8.370 nan 0.000 0.528 39 S N 1.131 116.981 115.700 0.251 0.000 2.593 39 S HA -0.085 4.385 4.470 0.000 0.000 0.217 39 S C 1.800 176.460 174.600 0.100 0.000 0.966 39 S CA 0.471 58.795 58.200 0.207 0.000 0.914 39 S CB -0.430 62.938 63.200 0.280 0.000 0.776 39 S HN 0.514 nan 8.310 nan 0.000 0.523 40 T N 0.053 114.647 114.554 0.067 0.000 2.803 40 T HA -0.153 4.197 4.350 0.000 0.000 0.269 40 T C 1.132 175.849 174.700 0.028 0.000 1.052 40 T CA 1.581 63.703 62.100 0.036 0.000 1.136 40 T CB -0.518 68.361 68.868 0.017 0.000 0.864 40 T HN 0.338 nan 8.240 nan 0.000 0.467 41 D N 1.147 121.566 120.400 0.031 0.000 2.346 41 D HA 0.129 4.769 4.640 0.000 0.000 0.206 41 D C 0.785 177.095 176.300 0.018 0.000 1.001 41 D CA 0.212 54.225 54.000 0.021 0.000 0.871 41 D CB 0.001 40.812 40.800 0.019 0.000 0.943 41 D HN 0.653 nan 8.370 nan 0.000 0.518 42 E N 0.604 120.819 120.200 0.026 0.000 2.408 42 E HA 0.178 4.528 4.350 0.000 0.000 0.259 42 E C -0.206 176.396 176.600 0.004 0.000 1.110 42 E CA 0.397 56.805 56.400 0.013 0.000 0.929 42 E CB 0.690 30.400 29.700 0.016 0.000 0.971 42 E HN -0.158 nan 8.360 nan 0.000 0.438 43 T N 3.225 117.773 114.554 -0.010 0.000 2.770 43 T HA 0.313 4.663 4.350 0.000 0.000 0.283 43 T C -2.188 172.493 174.700 -0.032 0.000 0.988 43 T CA -1.482 60.606 62.100 -0.019 0.000 0.957 43 T CB 0.938 69.791 68.868 -0.025 0.000 0.930 43 T HN 0.260 nan 8.240 nan 0.000 0.443 44 P HA 0.358 nan 4.420 nan 0.000 0.265 44 P C -0.434 176.818 177.300 -0.079 0.000 1.193 44 P CA -0.456 62.617 63.100 -0.045 0.000 0.765 44 P CB 0.263 31.944 31.700 -0.033 0.000 0.823 45 A N 2.327 125.087 122.820 -0.099 0.000 2.511 45 A HA 0.430 4.750 4.320 0.000 0.000 0.242 45 A C 0.454 177.900 177.584 -0.230 0.000 1.069 45 A CA 0.498 52.433 52.037 -0.170 0.000 0.763 45 A CB -0.221 18.682 19.000 -0.161 0.000 1.001 45 A HN 0.489 nan 8.150 nan 0.000 0.498 46 S N 0.833 116.314 115.700 -0.364 0.000 2.535 46 S HA 0.537 5.007 4.470 0.000 0.000 0.272 46 S C -0.996 173.310 174.600 -0.491 0.000 1.149 46 S CA -0.503 57.498 58.200 -0.330 0.000 0.888 46 S CB 0.597 63.713 63.200 -0.141 0.000 1.110 46 S HN 0.546 nan 8.310 nan 0.000 0.463 47 Y N 3.111 123.412 120.300 0.001 0.000 2.708 47 Y HA 0.364 4.914 4.550 -0.000 0.000 0.287 47 Y C 2.002 177.902 175.900 -0.000 0.000 1.145 47 Y CA -0.435 57.665 58.100 -0.001 0.000 1.249 47 Y CB 0.041 38.500 38.460 -0.001 0.000 1.152 47 Y HN 0.709 nan 8.280 nan 0.000 0.532 48 N N 0.876 119.616 118.700 0.066 0.000 2.223 48 N HA -0.183 4.557 4.740 0.000 0.000 0.185 48 N C 1.880 177.416 175.510 0.043 0.000 1.016 48 N CA 0.933 54.011 53.050 0.047 0.000 0.863 48 N CB 0.067 38.565 38.487 0.018 0.000 0.983 48 N HN 0.442 nan 8.380 nan 0.000 0.429 49 L N 1.678 122.924 121.223 0.039 0.000 2.012 49 L HA -0.100 4.240 4.340 0.000 0.000 0.210 49 L C 2.440 179.335 176.870 0.042 0.000 1.073 49 L CA 2.024 56.885 54.840 0.034 0.000 0.748 49 L CB -1.114 40.961 42.059 0.028 0.000 0.891 49 L HN 0.192 nan 8.230 nan 0.000 0.431 50 A N -1.369 121.491 122.820 0.067 0.000 1.933 50 A HA -0.146 4.174 4.320 0.000 0.000 0.218 50 A C 2.273 179.879 177.584 0.036 0.000 1.175 50 A CA 1.960 54.028 52.037 0.052 0.000 0.628 50 A CB -1.069 17.973 19.000 0.069 0.000 0.814 50 A HN 0.325 nan 8.150 nan 0.000 0.444 51 V N 0.092 120.035 119.914 0.049 0.000 2.261 51 V HA -0.283 3.837 4.120 0.000 0.000 0.246 51 V C 2.628 178.737 176.094 0.025 0.000 1.047 51 V CA 2.301 64.623 62.300 0.036 0.000 1.015 51 V CB -0.823 31.027 31.823 0.045 0.000 0.642 51 V HN 0.543 nan 8.190 nan 0.000 0.446 52 R N -0.367 120.148 120.500 0.025 0.000 2.120 52 R HA -0.125 4.215 4.340 0.000 0.000 0.234 52 R C 2.493 178.802 176.300 0.014 0.000 1.123 52 R CA 1.355 57.466 56.100 0.019 0.000 0.975 52 R CB -0.319 29.991 30.300 0.017 0.000 0.866 52 R HN 0.487 nan 8.270 nan 0.000 0.446 53 R N -0.274 120.234 120.500 0.013 0.000 2.093 53 R HA 0.019 4.359 4.340 0.000 0.000 0.224 53 R C 2.030 178.330 176.300 0.001 0.000 1.101 53 R CA 1.340 57.443 56.100 0.005 0.000 0.979 53 R CB 0.032 30.333 30.300 0.002 0.000 0.877 53 R HN 0.177 nan 8.270 nan 0.000 0.441 54 A N 0.174 122.995 122.820 0.001 0.000 1.984 54 A HA 0.277 4.597 4.320 0.000 0.000 0.203 54 A C 2.118 179.703 177.584 0.002 0.000 1.292 54 A CA 0.560 52.594 52.037 -0.004 0.000 0.782 54 A CB -0.208 18.784 19.000 -0.012 0.000 0.924 54 A HN 0.266 nan 8.150 nan 0.000 0.475 55 A N 0.840 123.665 122.820 0.008 0.000 1.940 55 A HA -0.014 4.306 4.320 0.000 0.000 0.219 55 A C -0.050 177.543 177.584 0.015 0.000 1.176 55 A CA 1.912 53.956 52.037 0.011 0.000 0.631 55 A CB -1.623 17.387 19.000 0.016 0.000 0.814 55 A HN 0.420 nan 8.150 nan 0.000 0.446 56 P HA -0.087 nan 4.420 nan 0.000 0.219 56 P C 1.259 178.574 177.300 0.026 0.000 1.146 56 P CA 1.671 64.785 63.100 0.024 0.000 0.808 56 P CB -0.015 31.699 31.700 0.022 0.000 0.779 57 A N -1.349 121.482 122.820 0.018 0.000 2.218 57 A HA 0.126 4.446 4.320 0.000 0.000 0.209 57 A C 0.779 178.373 177.584 0.016 0.000 1.168 57 A CA 0.272 52.319 52.037 0.018 0.000 0.804 57 A CB -0.376 18.630 19.000 0.010 0.000 0.834 57 A HN 0.010 nan 8.150 nan 0.000 0.482 58 V N 1.757 121.679 119.914 0.013 0.000 2.432 58 V HA 0.400 4.520 4.120 0.000 0.000 0.275 58 V C 0.197 176.297 176.094 0.009 0.000 1.043 58 V CA -0.437 61.867 62.300 0.006 0.000 0.925 58 V CB 0.966 32.789 31.823 -0.001 0.000 0.985 58 V HN 0.334 nan 8.190 nan 0.000 0.466 59 V N 2.497 122.413 119.914 0.003 0.000 2.881 59 V HA 0.692 4.812 4.120 0.000 0.000 0.316 59 V C -0.231 175.837 176.094 -0.045 0.000 1.070 59 V CA -1.094 61.210 62.300 0.007 0.000 0.976 59 V CB 2.048 33.891 31.823 0.033 0.000 1.038 59 V HN 0.717 nan 8.190 nan 0.000 0.446 60 N N 1.583 120.246 118.700 -0.062 0.000 2.444 60 N HA 0.531 5.271 4.740 0.000 0.000 0.271 60 N C -0.678 174.634 175.510 -0.329 0.000 1.069 60 N CA -0.212 52.701 53.050 -0.227 0.000 0.965 60 N CB 1.558 39.922 38.487 -0.204 0.000 1.092 60 N HN 0.659 nan 8.380 nan 0.000 0.476 61 V N 3.395 123.059 119.914 -0.416 0.000 2.398 61 V HA 0.351 4.471 4.120 0.000 0.000 0.286 61 V C -0.824 175.015 176.094 -0.425 0.000 1.026 61 V CA -0.653 61.480 62.300 -0.278 0.000 0.868 61 V CB 0.256 32.001 31.823 -0.129 0.000 0.982 61 V HN 0.490 nan 8.190 nan 0.000 0.443 62 Y N 3.080 123.393 120.300 0.022 0.000 2.328 62 Y HA 0.406 4.956 4.550 -0.000 0.000 0.336 62 Y C 0.533 176.449 175.900 0.026 0.000 0.960 62 Y CA -0.640 57.473 58.100 0.023 0.000 1.134 62 Y CB 1.421 39.895 38.460 0.024 0.000 1.166 62 Y HN 0.571 nan 8.280 nan 0.000 0.464 63 N N 4.795 123.590 118.700 0.159 0.000 2.521 63 N HA 0.196 4.936 4.740 0.000 0.000 0.236 63 N C -0.801 174.777 175.510 0.114 0.000 1.067 63 N CA -0.259 52.856 53.050 0.109 0.000 0.939 63 N CB 0.308 38.841 38.487 0.077 0.000 1.201 63 N HN 0.727 nan 8.380 nan 0.000 0.511 64 R N 1.400 121.959 120.500 0.099 0.000 2.428 64 R HA 0.620 4.960 4.340 0.000 0.000 0.294 64 R C 0.294 176.627 176.300 0.055 0.000 1.000 64 R CA -0.767 55.378 56.100 0.074 0.000 0.960 64 R CB 1.479 31.814 30.300 0.059 0.000 1.076 64 R HN 0.505 nan 8.270 nan 0.000 0.475 65 G N 1.734 110.562 108.800 0.047 0.000 2.642 65 G HA2 0.527 4.487 3.960 0.000 0.000 0.293 65 G HA3 0.527 4.487 3.960 0.000 0.000 0.293 65 G C -1.183 173.736 174.900 0.031 0.000 1.341 65 G CA -0.860 44.262 45.100 0.036 0.000 0.916 65 G HN 0.309 nan 8.290 nan 0.000 0.474 66 L N 1.649 122.885 121.223 0.021 0.000 2.292 66 L HA 0.514 4.854 4.340 0.000 0.000 0.284 66 L C 0.353 177.219 176.870 -0.007 0.000 1.065 66 L CA -0.667 54.182 54.840 0.015 0.000 0.806 66 L CB 1.193 43.258 42.059 0.009 0.000 1.175 66 L HN 0.532 nan 8.230 nan 0.000 0.431 72 N N 0.444 119.229 118.700 0.142 0.000 2.205 72 N HA -0.151 4.589 4.740 0.000 0.000 0.186 72 N C -0.153 175.396 175.510 0.065 0.000 1.015 72 N CA 1.328 54.423 53.050 0.074 0.000 0.862 72 N CB 0.176 38.694 38.487 0.051 0.000 0.986 72 N HN 0.363 nan 8.380 nan 0.000 0.429 73 Q N 0.175 120.024 119.800 0.082 0.000 2.311 73 Q HA 0.263 4.603 4.340 0.000 0.000 0.272 73 Q C -0.641 175.395 176.000 0.060 0.000 1.012 73 Q CA 0.268 56.104 55.803 0.056 0.000 0.891 73 Q CB 0.934 29.698 28.738 0.043 0.000 1.201 73 Q HN 0.316 nan 8.270 nan 0.000 0.391 74 L N 2.828 124.073 121.223 0.037 0.000 2.350 74 L HA 0.363 4.703 4.340 0.000 0.000 0.275 74 L C 0.351 177.239 176.870 0.030 0.000 1.099 74 L CA -0.267 54.593 54.840 0.033 0.000 0.808 74 L CB 0.856 42.929 42.059 0.024 0.000 1.149 74 L HN 0.686 nan 8.230 nan 0.000 0.442 75 E N 2.756 122.978 120.200 0.037 0.000 2.312 75 E HA 0.514 4.864 4.350 0.000 0.000 0.267 75 E C -0.999 175.628 176.600 0.046 0.000 0.894 75 E CA -0.911 55.511 56.400 0.037 0.000 0.773 75 E CB 1.951 31.678 29.700 0.046 0.000 1.241 75 E HN 0.384 nan 8.360 nan 0.000 0.432 76 I N 2.945 123.545 120.570 0.050 0.000 2.517 76 I HA 0.066 4.236 4.170 0.000 0.000 0.285 76 I C 1.260 177.433 176.117 0.093 0.000 1.106 76 I CA -0.037 61.316 61.300 0.089 0.000 1.402 76 I CB 0.329 38.398 38.000 0.115 0.000 1.399 76 I HN 0.552 nan 8.210 nan 0.000 0.535 77 R N 3.132 123.690 120.500 0.097 0.000 2.121 77 R HA 0.196 4.536 4.340 0.000 0.000 0.206 77 R C 0.054 176.417 176.300 0.105 0.000 1.094 77 R CA 0.642 56.793 56.100 0.085 0.000 1.055 77 R CB 0.274 30.615 30.300 0.068 0.000 0.964 77 R HN 0.558 nan 8.270 nan 0.000 0.473 78 T N 1.872 116.493 114.554 0.112 0.000 2.900 78 T HA 0.540 4.890 4.350 0.000 0.000 0.295 78 T C -1.149 173.606 174.700 0.092 0.000 1.044 78 T CA -0.790 61.380 62.100 0.115 0.000 0.995 78 T CB 2.242 71.165 68.868 0.092 0.000 1.072 78 T HN 0.069 nan 8.240 nan 0.000 0.473 79 L N -0.492 120.751 121.223 0.034 0.000 2.388 79 L HA 1.082 5.422 4.340 0.000 0.000 0.264 79 L C -0.043 176.695 176.870 -0.220 0.000 0.998 79 L CA -0.422 54.365 54.840 -0.088 0.000 0.817 79 L CB 1.742 43.777 42.059 -0.040 0.000 1.338 79 L HN 0.836 nan 8.230 nan 0.000 0.414 80 G N 0.346 108.995 108.800 -0.251 0.000 2.871 80 G HA2 0.778 4.738 3.960 0.000 0.000 0.282 80 G HA3 0.778 4.738 3.960 0.000 0.000 0.282 80 G C -1.442 173.325 174.900 -0.222 0.000 1.212 80 G CA -0.421 44.540 45.100 -0.232 0.000 0.812 80 G HN 0.755 nan 8.290 nan 0.000 0.547 81 S N -2.036 113.574 115.700 -0.150 0.000 2.709 81 S HA 0.924 5.394 4.470 0.000 0.000 0.302 81 S C -0.195 174.363 174.600 -0.071 0.000 1.127 81 S CA -0.067 58.063 58.200 -0.116 0.000 0.905 81 S CB 1.860 65.007 63.200 -0.089 0.000 1.151 81 S HN 1.496 nan 8.310 nan 0.000 0.510 82 G N -0.381 108.392 108.800 -0.046 0.000 2.660 82 G HA2 0.601 4.561 3.960 0.000 0.000 0.290 82 G HA3 0.601 4.561 3.960 0.000 0.000 0.290 82 G C -2.095 172.803 174.900 -0.003 0.000 1.432 82 G CA -0.502 44.587 45.100 -0.017 0.000 0.807 82 G HN 0.630 nan 8.290 nan 0.000 0.485 83 V N 1.113 121.033 119.914 0.010 0.000 2.483 83 V HA 0.375 4.495 4.120 0.000 0.000 0.297 83 V C -0.016 176.092 176.094 0.023 0.000 1.027 83 V CA -0.561 61.748 62.300 0.015 0.000 0.855 83 V CB 1.460 33.294 31.823 0.019 0.000 0.995 83 V HN 0.661 nan 8.190 nan 0.000 0.424 84 I N 5.883 126.464 120.570 0.019 0.000 2.517 84 I HA 0.110 4.280 4.170 0.000 0.000 0.285 84 I C 1.173 177.307 176.117 0.028 0.000 1.106 84 I CA 0.135 61.447 61.300 0.020 0.000 1.402 84 I CB 0.888 38.892 38.000 0.007 0.000 1.399 84 I HN 0.599 nan 8.210 nan 0.000 0.535 85 M N 3.887 123.515 119.600 0.048 0.000 2.545 85 M HA 0.138 4.618 4.480 0.000 0.000 0.264 85 M C 0.027 176.357 176.300 0.051 0.000 1.155 85 M CA 0.757 56.087 55.300 0.051 0.000 1.162 85 M CB -0.893 31.745 32.600 0.064 0.000 1.330 85 M HN 0.682 nan 8.290 nan 0.000 0.479 86 D N -2.156 118.286 120.400 0.069 0.000 2.615 86 D HA 0.164 4.804 4.640 0.000 0.000 0.267 86 D C 0.238 176.564 176.300 0.043 0.000 1.236 86 D CA -0.548 53.490 54.000 0.063 0.000 0.839 86 D CB 0.655 41.507 40.800 0.087 0.000 1.380 86 D HN -0.266 nan 8.370 nan 0.000 0.433 87 Q N -0.275 119.542 119.800 0.029 0.000 2.364 87 Q HA -0.031 4.309 4.340 0.000 0.000 0.209 87 Q C 1.432 177.418 176.000 -0.022 0.000 0.977 87 Q CA 0.970 56.773 55.803 0.000 0.000 0.885 87 Q CB -0.138 28.602 28.738 0.004 0.000 0.941 87 Q HN 0.508 nan 8.270 nan 0.000 0.464 88 R N -0.866 119.641 120.500 0.012 0.000 2.235 88 R HA -0.004 4.336 4.340 0.000 0.000 0.213 88 R C 1.195 177.360 176.300 -0.226 0.000 1.059 88 R CA 0.730 56.805 56.100 -0.043 0.000 0.997 88 R CB 0.162 30.530 30.300 0.113 0.000 0.884 88 R HN 0.339 nan 8.270 nan 0.000 0.462 89 G N -0.518 108.164 108.800 -0.196 0.000 2.138 89 G HA2 -0.258 3.702 3.960 0.000 0.000 0.193 89 G HA3 -0.258 3.702 3.960 0.000 0.000 0.193 89 G C -0.387 174.322 174.900 -0.319 0.000 0.998 89 G CA -0.646 44.279 45.100 -0.291 0.000 0.668 89 G HN 0.254 nan 8.290 nan 0.000 0.516 90 Y N 0.090 120.357 120.300 -0.056 0.000 2.377 90 Y HA 0.612 5.162 4.550 0.000 0.000 0.330 90 Y C 1.176 177.057 175.900 -0.032 0.000 1.108 90 Y CA -0.201 57.876 58.100 -0.039 0.000 1.308 90 Y CB 0.744 39.187 38.460 -0.027 0.000 1.216 90 Y HN 0.129 nan 8.280 nan 0.000 0.518 91 I N 5.051 125.693 120.570 0.120 0.000 2.466 91 I HA 0.321 4.491 4.170 0.000 0.000 0.289 91 I C -0.685 175.471 176.117 0.065 0.000 1.026 91 I CA -0.675 60.663 61.300 0.062 0.000 1.078 91 I CB 1.792 39.804 38.000 0.021 0.000 1.249 91 I HN 0.466 nan 8.210 nan 0.000 0.429 92 I N 4.975 125.576 120.570 0.050 0.000 2.365 92 I HA 0.319 4.489 4.170 0.000 0.000 0.291 92 I C 0.413 176.545 176.117 0.026 0.000 1.004 92 I CA 0.348 61.671 61.300 0.039 0.000 1.311 92 I CB 1.728 39.750 38.000 0.038 0.000 1.401 92 I HN 0.596 nan 8.210 nan 0.000 0.491 93 T N 4.511 119.078 114.554 0.020 0.000 2.669 93 T HA 0.369 4.719 4.350 0.000 0.000 0.283 93 T C -0.786 173.924 174.700 0.016 0.000 1.019 93 T CA -0.730 61.377 62.100 0.011 0.000 1.039 93 T CB 1.278 70.146 68.868 -0.000 0.000 1.374 93 T HN 0.606 nan 8.240 nan 0.000 0.523 94 N N 1.131 119.841 118.700 0.016 0.000 2.456 94 N HA 0.293 5.033 4.740 0.000 0.000 0.288 94 N C 0.954 176.471 175.510 0.011 0.000 1.059 94 N CA -0.562 52.506 53.050 0.031 0.000 0.946 94 N CB 1.441 39.968 38.487 0.065 0.000 1.150 94 N HN 0.537 nan 8.380 nan 0.000 0.479 95 K N 1.434 121.813 120.400 -0.034 0.000 2.063 95 K HA -0.215 4.105 4.320 0.000 0.000 0.208 95 K C 0.986 177.537 176.600 -0.082 0.000 1.048 95 K CA 1.669 57.903 56.287 -0.089 0.000 0.928 95 K CB -0.038 32.363 32.500 -0.164 0.000 0.713 95 K HN 0.616 nan 8.250 nan 0.000 0.442 96 H N -0.631 118.447 119.070 0.013 0.000 2.422 96 H HA -0.105 4.451 4.556 0.000 0.000 0.298 96 H C 1.963 177.298 175.328 0.011 0.000 1.098 96 H CA 1.418 57.474 56.048 0.014 0.000 1.315 96 H CB 0.154 29.927 29.762 0.017 0.000 1.382 96 H HN -0.018 nan 8.280 nan 0.000 0.523 97 V N 0.819 120.799 119.914 0.111 0.000 2.407 97 V HA -0.197 3.923 4.120 0.000 0.000 0.248 97 V C 1.762 177.880 176.094 0.041 0.000 1.055 97 V CA 1.913 64.242 62.300 0.048 0.000 1.049 97 V CB -0.288 31.534 31.823 -0.001 0.000 0.662 97 V HN 0.495 nan 8.190 nan 0.000 0.455 98 I N -3.075 117.515 120.570 0.033 0.000 4.018 98 I HA 0.319 4.489 4.170 0.000 0.000 0.337 98 I C 0.485 176.619 176.117 0.028 0.000 1.327 98 I CA -0.637 60.680 61.300 0.028 0.000 1.100 98 I CB -0.706 37.305 38.000 0.019 0.000 1.025 98 I HN -0.003 nan 8.210 nan 0.000 0.396 99 N N 3.113 121.831 118.700 0.030 0.000 2.458 99 N HA -0.022 4.718 4.740 0.000 0.000 0.258 99 N C 0.099 175.630 175.510 0.035 0.000 1.219 99 N CA 0.774 53.840 53.050 0.026 0.000 0.902 99 N CB 0.098 38.602 38.487 0.029 0.000 1.076 99 N HN 0.244 nan 8.380 nan 0.000 0.455 100 D N -1.595 118.820 120.400 0.026 0.000 3.012 100 D HA -0.181 4.459 4.640 0.000 0.000 0.222 100 D C -0.390 175.928 176.300 0.031 0.000 1.167 100 D CA 0.715 54.731 54.000 0.027 0.000 0.854 100 D CB -1.199 39.618 40.800 0.029 0.000 1.107 100 D HN 0.625 nan 8.370 nan 0.000 0.421 101 A N 0.441 123.280 122.820 0.033 0.000 2.401 101 A HA 0.291 4.611 4.320 0.000 0.000 0.259 101 A C 1.106 178.710 177.584 0.033 0.000 1.103 101 A CA -0.102 51.958 52.037 0.038 0.000 0.789 101 A CB 0.643 19.669 19.000 0.044 0.000 1.035 101 A HN -0.084 nan 8.150 nan 0.000 0.491 102 D N 0.011 120.432 120.400 0.034 0.000 2.249 102 D HA 0.035 4.675 4.640 0.000 0.000 0.205 102 D C 0.568 176.887 176.300 0.033 0.000 0.962 102 D CA 1.260 55.277 54.000 0.029 0.000 0.860 102 D CB 0.326 41.142 40.800 0.026 0.000 0.955 102 D HN 0.679 nan 8.370 nan 0.000 0.505 103 Q N 0.216 120.040 119.800 0.041 0.000 2.295 103 Q HA 0.379 4.719 4.340 0.000 0.000 0.268 103 Q C -1.736 174.301 176.000 0.063 0.000 1.010 103 Q CA -0.434 55.397 55.803 0.047 0.000 0.856 103 Q CB 1.714 30.477 28.738 0.043 0.000 1.349 103 Q HN -0.044 nan 8.270 nan 0.000 0.412 104 I N 4.474 125.083 120.570 0.065 0.000 2.339 104 I HA 0.378 4.548 4.170 0.000 0.000 0.290 104 I C -0.373 175.806 176.117 0.103 0.000 0.994 104 I CA -0.736 60.612 61.300 0.080 0.000 1.191 104 I CB 1.139 39.175 38.000 0.060 0.000 1.343 104 I HN 0.447 nan 8.210 nan 0.000 0.458 105 I N 7.155 127.815 120.570 0.149 0.000 2.412 105 I HA 0.412 4.582 4.170 0.000 0.000 0.296 105 I C -0.099 176.152 176.117 0.224 0.000 0.987 105 I CA -0.821 60.592 61.300 0.187 0.000 1.180 105 I CB 1.794 39.915 38.000 0.202 0.000 1.340 105 I HN 0.146 nan 8.210 nan 0.000 0.455 106 V N 5.255 125.293 119.914 0.207 0.000 2.409 106 V HA 0.693 4.813 4.120 0.000 0.000 0.291 106 V C 0.149 176.375 176.094 0.220 0.000 1.020 106 V CA -0.627 61.787 62.300 0.190 0.000 0.848 106 V CB 1.708 33.633 31.823 0.169 0.000 0.990 106 V HN 0.880 nan 8.190 nan 0.000 0.430 107 A N 6.067 129.006 122.820 0.200 0.000 2.287 107 A HA 0.866 5.186 4.320 0.000 0.000 0.317 107 A C -0.960 176.700 177.584 0.126 0.000 1.220 107 A CA -0.439 51.701 52.037 0.172 0.000 0.835 107 A CB 0.762 19.918 19.000 0.260 0.000 1.180 107 A HN 0.664 nan 8.150 nan 0.000 0.500 108 L N 1.396 122.688 121.223 0.115 0.000 2.399 108 L HA 0.330 4.670 4.340 0.000 0.000 0.265 108 L C 1.459 178.369 176.870 0.067 0.000 1.089 108 L CA -0.057 54.844 54.840 0.101 0.000 0.802 108 L CB 0.808 42.950 42.059 0.139 0.000 1.180 108 L HN 0.713 nan 8.230 nan 0.000 0.454 109 Q N 0.780 120.614 119.800 0.056 0.000 2.364 109 Q HA -0.142 4.198 4.340 0.000 0.000 0.207 109 Q C 0.995 177.017 176.000 0.036 0.000 0.970 109 Q CA 0.955 56.784 55.803 0.043 0.000 0.888 109 Q CB -0.372 28.387 28.738 0.036 0.000 0.951 109 Q HN 0.807 nan 8.270 nan 0.000 0.469 110 D N -1.256 119.167 120.400 0.040 0.000 2.349 110 D HA 0.060 4.700 4.640 0.000 0.000 0.224 110 D C 1.136 177.445 176.300 0.016 0.000 1.029 110 D CA 0.861 54.880 54.000 0.030 0.000 0.879 110 D CB -0.053 40.771 40.800 0.039 0.000 0.906 110 D HN 0.236 nan 8.370 nan 0.000 0.528 111 G N -0.146 108.662 108.800 0.012 0.000 2.195 111 G HA2 -0.282 3.678 3.960 0.000 0.000 0.224 111 G HA3 -0.282 3.678 3.960 0.000 0.000 0.224 111 G C 0.280 175.147 174.900 -0.054 0.000 0.990 111 G CA -0.224 44.869 45.100 -0.012 0.000 0.639 111 G HN 0.423 nan 8.290 nan 0.000 0.514 112 R N 0.053 120.512 120.500 -0.068 0.000 2.491 112 R HA 0.509 4.849 4.340 0.000 0.000 0.283 112 R C -0.324 175.802 176.300 -0.290 0.000 1.072 112 R CA 0.016 55.983 56.100 -0.222 0.000 1.048 112 R CB 1.423 31.609 30.300 -0.190 0.000 0.983 112 R HN 0.112 nan 8.270 nan 0.000 0.450 113 V N 4.653 124.273 119.914 -0.491 0.000 2.531 113 V HA 0.472 4.592 4.120 0.000 0.000 0.301 113 V C -0.777 174.988 176.094 -0.547 0.000 1.034 113 V CA -0.687 61.417 62.300 -0.326 0.000 0.865 113 V CB 1.389 33.120 31.823 -0.152 0.000 0.995 113 V HN 0.552 nan 8.190 nan 0.000 0.424 114 F N 1.264 121.232 119.950 0.029 0.000 2.563 114 F HA 0.503 5.030 4.527 0.000 0.000 0.316 114 F C 0.322 176.136 175.800 0.024 0.000 1.076 114 F CA -0.726 57.284 58.000 0.017 0.000 0.921 114 F CB 1.913 40.916 39.000 0.005 0.000 1.209 114 F HN 0.450 nan 8.300 nan 0.000 0.462 115 E N 1.666 121.996 120.200 0.216 0.000 2.259 115 E HA 0.578 4.928 4.350 0.000 0.000 0.281 115 E C -0.969 175.702 176.600 0.118 0.000 1.037 115 E CA -0.481 55.999 56.400 0.134 0.000 0.854 115 E CB 1.046 30.798 29.700 0.087 0.000 1.051 115 E HN 0.698 nan 8.360 nan 0.000 0.409 116 A N 4.985 127.857 122.820 0.087 0.000 2.303 116 A HA 0.517 4.837 4.320 0.000 0.000 0.317 116 A C -0.684 176.916 177.584 0.026 0.000 1.149 116 A CA -0.657 51.406 52.037 0.042 0.000 0.822 116 A CB 0.617 19.643 19.000 0.043 0.000 1.131 116 A HN 0.674 nan 8.150 nan 0.000 0.493 117 L N 2.426 123.649 121.223 0.001 0.000 2.309 117 L HA 0.338 4.678 4.340 0.000 0.000 0.282 117 L C -0.111 176.768 176.870 0.015 0.000 1.036 117 L CA -0.797 54.047 54.840 0.006 0.000 0.806 117 L CB 1.370 43.425 42.059 -0.006 0.000 1.220 117 L HN 0.564 nan 8.230 nan 0.000 0.429 118 L N 4.082 125.318 121.223 0.023 0.000 2.385 118 L HA 0.084 4.424 4.340 0.000 0.000 0.281 118 L C 0.858 177.749 176.870 0.036 0.000 1.106 118 L CA 0.439 55.295 54.840 0.028 0.000 0.856 118 L CB 1.473 43.545 42.059 0.022 0.000 1.186 118 L HN 0.546 nan 8.230 nan 0.000 0.453 119 V N 5.379 125.327 119.914 0.055 0.000 2.407 119 V HA 0.207 4.327 4.120 0.000 0.000 0.245 119 V C 1.144 177.264 176.094 0.043 0.000 1.041 119 V CA 1.217 63.562 62.300 0.075 0.000 1.040 119 V CB -0.210 31.702 31.823 0.148 0.000 0.671 119 V HN 0.973 nan 8.190 nan 0.000 0.455 120 G N -0.853 107.965 108.800 0.030 0.000 2.338 120 G HA2 0.498 4.458 3.960 0.000 0.000 0.295 120 G HA3 0.498 4.458 3.960 0.000 0.000 0.295 120 G C -1.124 173.776 174.900 0.000 0.000 1.461 120 G CA 0.180 45.286 45.100 0.009 0.000 0.817 120 G HN 0.529 nan 8.290 nan 0.000 0.556 121 S N -0.866 114.826 115.700 -0.012 0.000 2.588 121 S HA 0.776 5.246 4.470 0.000 0.000 0.275 121 S C -1.963 172.616 174.600 -0.034 0.000 1.130 121 S CA -0.658 57.528 58.200 -0.024 0.000 0.855 121 S CB 2.719 65.900 63.200 -0.032 0.000 1.116 121 S HN 0.873 nan 8.310 nan 0.000 0.472 122 D N 0.476 120.850 120.400 -0.043 0.000 2.505 122 D HA 0.451 5.091 4.640 0.000 0.000 0.250 122 D C 1.098 177.362 176.300 -0.060 0.000 1.164 122 D CA -0.221 53.751 54.000 -0.046 0.000 0.870 122 D CB 1.903 42.677 40.800 -0.043 0.000 1.160 122 D HN 0.495 nan 8.370 nan 0.000 0.549 123 S N 3.083 118.746 115.700 -0.062 0.000 2.402 123 S HA -0.141 4.329 4.470 0.000 0.000 0.229 123 S C 1.910 176.479 174.600 -0.053 0.000 1.021 123 S CA 0.302 58.457 58.200 -0.074 0.000 0.974 123 S CB -0.246 62.917 63.200 -0.061 0.000 0.800 123 S HN 0.471 nan 8.310 nan 0.000 0.484 124 L N 2.336 123.532 121.223 -0.044 0.000 2.079 124 L HA -0.067 4.273 4.340 0.000 0.000 0.210 124 L C 2.793 179.634 176.870 -0.049 0.000 1.081 124 L CA 2.121 56.936 54.840 -0.042 0.000 0.752 124 L CB -0.696 41.334 42.059 -0.048 0.000 0.896 124 L HN 0.750 nan 8.230 nan 0.000 0.433 125 T N -6.629 107.893 114.554 -0.053 0.000 3.010 125 T HA 0.150 4.500 4.350 0.000 0.000 0.257 125 T C 0.832 175.523 174.700 -0.014 0.000 1.020 125 T CA 0.341 62.407 62.100 -0.058 0.000 0.938 125 T CB 0.215 69.039 68.868 -0.074 0.000 1.049 125 T HN 0.206 nan 8.240 nan 0.000 0.522 126 D N 0.197 120.581 120.400 -0.027 0.000 3.041 126 D HA -0.135 4.505 4.640 0.000 0.000 0.220 126 D C -0.501 175.788 176.300 -0.019 0.000 1.157 126 D CA 0.404 54.381 54.000 -0.038 0.000 0.876 126 D CB -1.816 39.017 40.800 0.055 0.000 1.107 126 D HN 0.567 nan 8.370 nan 0.000 0.422 127 L N -0.306 120.904 121.223 -0.022 0.000 2.343 127 L HA 0.770 5.110 4.340 0.000 0.000 0.275 127 L C 0.644 177.503 176.870 -0.019 0.000 1.056 127 L CA -0.289 54.546 54.840 -0.010 0.000 0.804 127 L CB 1.628 43.683 42.059 -0.007 0.000 1.203 127 L HN 0.152 nan 8.230 nan 0.000 0.440 128 A N 2.676 125.493 122.820 -0.006 0.000 2.454 128 A HA 0.801 5.121 4.320 0.000 0.000 0.302 128 A C -1.221 176.373 177.584 0.016 0.000 1.079 128 A CA -0.482 51.554 52.037 -0.002 0.000 0.731 128 A CB 1.981 20.978 19.000 -0.005 0.000 1.299 128 A HN 0.351 nan 8.150 nan 0.000 0.413 129 V N 2.335 122.266 119.914 0.028 0.000 2.495 129 V HA 0.530 4.650 4.120 0.000 0.000 0.298 129 V C -0.262 175.878 176.094 0.075 0.000 1.031 129 V CA -0.292 62.044 62.300 0.060 0.000 0.871 129 V CB 1.221 33.083 31.823 0.065 0.000 0.988 129 V HN 0.774 nan 8.190 nan 0.000 0.432 130 L N 3.358 124.630 121.223 0.081 0.000 2.303 130 L HA 0.776 5.116 4.340 0.000 0.000 0.266 130 L C -0.558 176.328 176.870 0.028 0.000 1.011 130 L CA -1.021 53.848 54.840 0.049 0.000 0.818 130 L CB 2.101 44.175 42.059 0.024 0.000 1.326 130 L HN 0.500 nan 8.230 nan 0.000 0.435 131 K N 2.030 122.396 120.400 -0.057 0.000 2.507 131 K HA 0.624 4.944 4.320 0.000 0.000 0.251 131 K C -1.278 175.203 176.600 -0.197 0.000 0.943 131 K CA -0.347 55.806 56.287 -0.224 0.000 0.794 131 K CB 1.428 33.763 32.500 -0.275 0.000 1.188 131 K HN 0.540 nan 8.250 nan 0.000 0.428 132 I N 0.120 120.523 120.570 -0.278 0.000 2.562 132 I HA 0.623 4.793 4.170 0.000 0.000 0.301 132 I C -0.719 175.178 176.117 -0.367 0.000 1.003 132 I CA -0.929 60.185 61.300 -0.310 0.000 1.127 132 I CB 2.142 39.869 38.000 -0.454 0.000 1.304 132 I HN 0.485 nan 8.210 nan 0.000 0.446 133 N N 4.091 122.616 118.700 -0.291 0.000 2.501 133 N HA 0.696 5.436 4.740 0.000 0.000 0.245 133 N C -1.137 174.232 175.510 -0.236 0.000 0.974 133 N CA -0.186 52.734 53.050 -0.216 0.000 0.941 133 N CB 1.448 39.878 38.487 -0.095 0.000 1.122 133 N HN 0.910 nan 8.380 nan 0.000 0.507 134 A N 1.921 124.576 122.820 -0.275 0.000 2.401 134 A HA 0.513 4.833 4.320 0.000 0.000 0.310 134 A C 1.094 178.655 177.584 -0.038 0.000 1.075 134 A CA -0.389 51.532 52.037 -0.192 0.000 0.746 134 A CB 0.824 19.557 19.000 -0.445 0.000 1.277 134 A HN 0.668 nan 8.150 nan 0.000 0.425 135 T N -0.638 113.952 114.554 0.060 0.000 2.837 135 T HA 0.083 4.433 4.350 0.000 0.000 0.248 135 T C 1.901 176.625 174.700 0.040 0.000 1.033 135 T CA 1.625 63.752 62.100 0.044 0.000 1.150 135 T CB -0.959 67.944 68.868 0.058 0.000 0.865 135 T HN 1.079 nan 8.240 nan 0.000 0.425 136 G N 1.511 110.355 108.800 0.072 0.000 2.462 136 G HA2 0.349 4.309 3.960 0.000 0.000 0.220 136 G HA3 0.349 4.309 3.960 0.000 0.000 0.220 136 G C 0.911 175.835 174.900 0.039 0.000 1.121 136 G CA 0.440 45.575 45.100 0.059 0.000 0.758 136 G HN 1.458 nan 8.290 nan 0.000 0.559 137 G N -1.564 107.253 108.800 0.028 0.000 2.742 137 G HA2 0.079 4.040 3.960 0.000 0.000 0.686 137 G HA3 0.079 4.040 3.960 0.000 0.000 0.686 137 G C -0.908 174.004 174.900 0.019 0.000 1.220 137 G CA -0.667 44.441 45.100 0.014 0.000 0.783 137 G HN 0.516 nan 8.290 nan 0.000 0.646 138 L N 3.105 124.328 121.223 0.000 0.000 2.346 138 L HA 0.633 4.973 4.340 0.000 0.000 0.274 138 L C -1.744 175.132 176.870 0.011 0.000 1.007 138 L CA -2.195 52.646 54.840 0.001 0.000 0.818 138 L CB 2.657 44.690 42.059 -0.044 0.000 1.284 138 L HN 0.467 nan 8.230 nan 0.000 0.424 139 P HA 0.161 nan 4.420 nan 0.000 0.276 139 P C -0.865 176.442 177.300 0.012 0.000 1.230 139 P CA -0.200 62.911 63.100 0.019 0.000 0.776 139 P CB 1.057 32.773 31.700 0.027 0.000 0.888 140 T N 0.240 114.799 114.554 0.009 0.000 2.908 140 T HA 0.491 4.841 4.350 0.000 0.000 0.290 140 T C 0.085 174.785 174.700 0.001 0.000 1.034 140 T CA -1.008 61.096 62.100 0.007 0.000 1.010 140 T CB 1.118 69.990 68.868 0.008 0.000 1.068 140 T HN 0.199 nan 8.240 nan 0.000 0.481 141 I N 3.011 123.580 120.570 -0.001 0.000 2.556 141 I HA 0.319 4.489 4.170 0.000 0.000 0.284 141 I C -2.251 173.849 176.117 -0.029 0.000 1.114 141 I CA -1.993 59.298 61.300 -0.014 0.000 1.418 141 I CB 0.475 38.468 38.000 -0.012 0.000 1.394 141 I HN 0.503 nan 8.210 nan 0.000 0.552 142 P HA 0.248 nan 4.420 nan 0.000 0.267 142 P C -1.057 176.178 177.300 -0.109 0.000 1.209 142 P CA 0.320 63.384 63.100 -0.060 0.000 0.763 142 P CB 0.229 31.895 31.700 -0.057 0.000 0.816 143 I N 3.032 123.537 120.570 -0.108 0.000 2.447 143 I HA 0.281 4.451 4.170 0.000 0.000 0.287 143 I C -0.002 176.027 176.117 -0.147 0.000 1.023 143 I CA -0.687 60.508 61.300 -0.174 0.000 1.083 143 I CB 1.908 39.860 38.000 -0.079 0.000 1.245 143 I HN 0.199 nan 8.210 nan 0.000 0.434 144 N N 5.070 123.628 118.700 -0.238 0.000 2.609 144 N HA 0.368 5.108 4.740 0.000 0.000 0.234 144 N C 0.588 176.080 175.510 -0.029 0.000 1.001 144 N CA -0.280 52.700 53.050 -0.117 0.000 0.926 144 N CB 1.768 40.192 38.487 -0.106 0.000 1.130 144 N HN 0.736 nan 8.380 nan 0.000 0.510 145 A N 3.832 126.713 122.820 0.102 0.000 2.125 145 A HA -0.079 4.241 4.320 0.000 0.000 0.219 145 A C 1.793 179.509 177.584 0.220 0.000 1.156 145 A CA 1.087 53.281 52.037 0.262 0.000 0.671 145 A CB -0.039 19.053 19.000 0.154 0.000 0.794 145 A HN 0.710 nan 8.150 nan 0.000 0.459 146 R N -1.401 119.178 120.500 0.132 0.000 2.312 146 R HA 0.109 4.449 4.340 0.000 0.000 0.205 146 R C 0.475 176.837 176.300 0.104 0.000 0.904 146 R CA -0.233 55.926 56.100 0.097 0.000 1.052 146 R CB 0.072 30.407 30.300 0.057 0.000 1.014 146 R HN 0.257 nan 8.270 nan 0.000 0.503 147 R N 1.620 122.195 120.500 0.125 0.000 2.401 147 R HA 0.084 4.424 4.340 0.000 0.000 0.299 147 R C -0.836 175.546 176.300 0.136 0.000 1.064 147 R CA 0.132 56.288 56.100 0.093 0.000 1.000 147 R CB 0.617 30.922 30.300 0.010 0.000 0.973 147 R HN -0.192 nan 8.270 nan 0.000 0.438 148 V N 8.774 128.695 119.914 0.013 0.000 2.348 148 V HA 0.332 4.452 4.120 0.000 0.000 0.270 148 V C -1.987 173.895 176.094 -0.353 0.000 1.037 148 V CA -2.010 60.212 62.300 -0.129 0.000 0.872 148 V CB 1.248 32.972 31.823 -0.165 0.000 1.002 148 V HN 0.822 nan 8.190 nan 0.000 0.464 149 P HA 0.250 nan 4.420 nan 0.000 0.268 149 P C -0.745 176.356 177.300 -0.331 0.000 1.204 149 P CA 0.193 63.198 63.100 -0.157 0.000 0.768 149 P CB 0.235 31.941 31.700 0.010 0.000 0.842 150 H N 0.812 119.908 119.070 0.044 0.000 2.569 150 H HA 0.431 4.987 4.556 0.000 0.000 0.357 150 H C 0.224 175.565 175.328 0.023 0.000 1.153 150 H CA -1.000 55.066 56.048 0.031 0.000 1.193 150 H CB 0.984 30.761 29.762 0.025 0.000 1.602 150 H HN 0.286 nan 8.280 nan 0.000 0.523 151 I N 2.005 122.668 120.570 0.155 0.000 2.683 151 I HA 0.057 4.227 4.170 0.000 0.000 0.286 151 I C 1.278 177.437 176.117 0.069 0.000 1.175 151 I CA 1.295 62.645 61.300 0.083 0.000 1.429 151 I CB 0.340 38.378 38.000 0.064 0.000 1.371 151 I HN 1.084 nan 8.210 nan 0.000 0.569 152 G N 3.833 112.658 108.800 0.040 0.000 2.213 152 G HA2 -0.218 3.742 3.960 0.000 0.000 0.236 152 G HA3 -0.218 3.742 3.960 0.000 0.000 0.236 152 G C -0.018 174.897 174.900 0.025 0.000 0.991 152 G CA -0.479 44.636 45.100 0.026 0.000 0.629 152 G HN 0.589 nan 8.290 nan 0.000 0.517 153 D N 1.138 121.563 120.400 0.042 0.000 2.458 153 D HA 0.385 5.025 4.640 0.000 0.000 0.243 153 D C 1.045 177.333 176.300 -0.021 0.000 1.146 153 D CA 0.053 54.070 54.000 0.029 0.000 0.877 153 D CB 1.426 42.253 40.800 0.046 0.000 1.176 153 D HN 0.243 nan 8.370 nan 0.000 0.461 154 V N 3.193 123.077 119.914 -0.051 0.000 2.599 154 V HA 0.162 4.282 4.120 0.000 0.000 0.300 154 V C 0.640 176.632 176.094 -0.171 0.000 1.034 154 V CA -0.053 62.158 62.300 -0.149 0.000 1.115 154 V CB 0.680 32.352 31.823 -0.251 0.000 0.934 154 V HN 0.373 nan 8.190 nan 0.000 0.485 155 V N 3.892 123.698 119.914 -0.180 0.000 2.962 155 V HA 0.738 4.858 4.120 0.000 0.000 0.313 155 V C -0.815 175.179 176.094 -0.166 0.000 1.099 155 V CA -1.019 61.194 62.300 -0.144 0.000 0.971 155 V CB 2.112 33.888 31.823 -0.078 0.000 1.028 155 V HN 0.598 nan 8.190 nan 0.000 0.430 156 L N 2.900 124.048 121.223 -0.126 0.000 2.341 156 L HA 0.899 5.239 4.340 0.000 0.000 0.278 156 L C 0.315 177.153 176.870 -0.053 0.000 1.005 156 L CA -0.815 53.969 54.840 -0.093 0.000 0.818 156 L CB 1.884 43.899 42.059 -0.074 0.000 1.259 156 L HN 0.963 nan 8.230 nan 0.000 0.418 157 A N 4.780 127.575 122.820 -0.041 0.000 2.290 157 A HA 0.821 5.141 4.320 0.000 0.000 0.310 157 A C -0.526 177.046 177.584 -0.019 0.000 1.202 157 A CA -0.354 51.667 52.037 -0.027 0.000 0.837 157 A CB 0.365 19.349 19.000 -0.028 0.000 1.139 157 A HN 0.670 nan 8.150 nan 0.000 0.509 158 I N 2.330 122.890 120.570 -0.016 0.000 2.418 158 I HA 0.674 4.844 4.170 0.000 0.000 0.287 158 I C 0.579 176.684 176.117 -0.020 0.000 1.008 158 I CA -0.150 61.143 61.300 -0.012 0.000 1.104 158 I CB 2.065 40.061 38.000 -0.008 0.000 1.264 158 I HN 0.832 nan 8.210 nan 0.000 0.438 159 G N 3.875 112.660 108.800 -0.024 0.000 2.490 159 G HA2 0.194 4.154 3.960 0.000 0.000 0.308 159 G HA3 0.194 4.154 3.960 0.000 0.000 0.308 159 G C -1.753 173.120 174.900 -0.045 0.000 1.286 159 G CA -0.502 44.571 45.100 -0.045 0.000 0.825 159 G HN 0.424 nan 8.290 nan 0.000 0.479 160 N N 1.665 120.318 118.700 -0.077 0.000 2.918 160 N HA 0.432 5.172 4.740 0.000 0.000 0.270 160 N C -2.588 172.872 175.510 -0.083 0.000 1.536 160 N CA -1.746 51.265 53.050 -0.065 0.000 0.877 160 N CB 1.413 39.844 38.487 -0.095 0.000 1.190 160 N HN 0.218 nan 8.380 nan 0.000 0.492 161 P HA 0.078 nan 4.420 nan 0.000 0.276 161 P C -0.458 176.860 177.300 0.030 0.000 1.235 161 P CA 0.236 63.265 63.100 -0.118 0.000 0.772 161 P CB 0.234 31.915 31.700 -0.032 0.000 0.871 162 Y N 0.663 121.010 120.300 0.078 0.000 3.978 162 Y HA -0.316 4.234 4.550 0.000 0.000 0.219 162 Y C 1.195 177.150 175.900 0.092 0.000 1.153 162 Y CA 0.913 59.083 58.100 0.116 0.000 1.718 162 Y CB -2.845 35.669 38.460 0.090 0.000 1.541 162 Y HN 0.467 nan 8.280 nan 0.000 0.640 163 N N -0.497 118.297 118.700 0.158 0.000 2.725 163 N HA -0.233 4.507 4.740 0.000 0.000 0.249 163 N C 0.448 176.044 175.510 0.142 0.000 1.103 163 N CA 1.273 54.414 53.050 0.152 0.000 0.707 163 N CB -1.093 37.511 38.487 0.195 0.000 1.043 163 N HN 0.712 nan 8.380 nan 0.000 0.553 164 L N -1.305 119.999 121.223 0.134 0.000 2.395 164 L HA 0.223 4.563 4.340 0.000 0.000 0.218 164 L C 1.513 178.432 176.870 0.083 0.000 1.130 164 L CA 0.773 55.678 54.840 0.108 0.000 0.826 164 L CB -0.391 41.736 42.059 0.114 0.000 0.941 164 L HN 0.527 nan 8.230 nan 0.000 0.451 165 G N -0.357 108.490 108.800 0.078 0.000 2.497 165 G HA2 -0.178 3.782 3.960 0.000 0.000 0.686 165 G HA3 -0.178 3.782 3.960 0.000 0.000 0.686 165 G C -0.767 174.158 174.900 0.043 0.000 1.288 165 G CA -0.805 44.333 45.100 0.063 0.000 0.899 165 G HN 0.043 nan 8.290 nan 0.000 0.608 166 Q N -0.165 119.655 119.800 0.033 0.000 2.308 166 Q HA 0.377 4.717 4.340 0.000 0.000 0.313 166 Q C -0.200 175.814 176.000 0.024 0.000 1.075 166 Q CA 1.077 56.892 55.803 0.020 0.000 0.995 166 Q CB 0.127 28.877 28.738 0.020 0.000 1.107 166 Q HN 0.575 nan 8.270 nan 0.000 0.380 167 T N 5.404 119.968 114.554 0.017 0.000 2.861 167 T HA 0.497 4.847 4.350 0.000 0.000 0.287 167 T C -0.719 173.990 174.700 0.015 0.000 1.003 167 T CA -0.640 61.473 62.100 0.023 0.000 0.977 167 T CB 0.764 69.651 68.868 0.032 0.000 0.996 167 T HN 0.427 nan 8.240 nan 0.000 0.448 168 I N 4.186 124.768 120.570 0.020 0.000 2.354 168 I HA 0.440 4.610 4.170 0.000 0.000 0.292 168 I C 0.734 176.861 176.117 0.016 0.000 0.989 168 I CA -0.698 60.612 61.300 0.016 0.000 1.188 168 I CB 1.032 39.047 38.000 0.026 0.000 1.342 168 I HN 0.717 nan 8.210 nan 0.000 0.457 169 T N 3.020 117.575 114.554 0.001 0.000 2.908 169 T HA 0.551 4.901 4.350 0.000 0.000 0.290 169 T C -0.554 174.129 174.700 -0.028 0.000 1.034 169 T CA -0.824 61.274 62.100 -0.003 0.000 1.010 169 T CB 2.993 71.859 68.868 -0.002 0.000 1.068 169 T HN 0.550 nan 8.240 nan 0.000 0.481 170 Q N 0.782 120.563 119.800 -0.033 0.000 2.353 170 Q HA 0.658 4.998 4.340 0.000 0.000 0.268 170 Q C -0.646 175.310 176.000 -0.074 0.000 1.045 170 Q CA -0.570 55.186 55.803 -0.080 0.000 0.811 170 Q CB 1.746 30.440 28.738 -0.074 0.000 1.305 170 Q HN 1.149 nan 8.270 nan 0.000 0.447 171 G N 2.660 111.399 108.800 -0.101 0.000 2.871 171 G HA2 0.642 4.602 3.960 0.000 0.000 0.282 171 G HA3 0.642 4.602 3.960 0.000 0.000 0.282 171 G C -1.042 173.802 174.900 -0.094 0.000 1.212 171 G CA -0.327 44.724 45.100 -0.081 0.000 0.812 171 G HN 0.718 nan 8.290 nan 0.000 0.547 172 I N -2.318 118.210 120.570 -0.070 0.000 3.145 172 I HA 0.674 4.844 4.170 0.000 0.000 0.313 172 I C -0.817 175.273 176.117 -0.043 0.000 1.122 172 I CA -1.482 59.785 61.300 -0.056 0.000 0.987 172 I CB 2.283 40.261 38.000 -0.036 0.000 1.236 172 I HN 0.361 nan 8.210 nan 0.000 0.453 173 I N 2.364 122.921 120.570 -0.022 0.000 2.436 173 I HA 0.111 4.281 4.170 0.000 0.000 0.289 173 I C 0.854 176.968 176.117 -0.005 0.000 1.083 173 I CA 0.300 61.597 61.300 -0.005 0.000 1.372 173 I CB 1.295 39.308 38.000 0.020 0.000 1.408 173 I HN 0.668 nan 8.210 nan 0.000 0.516 174 S N 4.776 120.463 115.700 -0.021 0.000 2.458 174 S HA 0.296 4.766 4.470 0.000 0.000 0.223 174 S C 0.530 175.131 174.600 0.002 0.000 1.019 174 S CA 0.299 58.483 58.200 -0.026 0.000 0.937 174 S CB 0.255 63.415 63.200 -0.067 0.000 0.788 174 S HN 0.807 nan 8.310 nan 0.000 0.511 175 A N 0.700 123.536 122.820 0.025 0.000 2.599 175 A HA 0.555 4.875 4.320 0.000 0.000 0.294 175 A C -0.435 177.195 177.584 0.077 0.000 1.055 175 A CA -0.609 51.461 52.037 0.055 0.000 0.683 175 A CB 0.643 19.687 19.000 0.074 0.000 1.278 175 A HN 0.152 nan 8.150 nan 0.000 0.412 176 T N -0.588 114.010 114.554 0.074 0.000 3.438 176 T HA 0.635 4.985 4.350 0.000 0.000 0.244 176 T C 0.628 175.369 174.700 0.068 0.000 1.269 176 T CA 0.487 62.629 62.100 0.070 0.000 1.371 176 T CB -0.325 68.568 68.868 0.041 0.000 1.002 176 T HN 2.671 nan 8.240 nan 0.000 0.637 177 G N 1.585 110.448 108.800 0.105 0.000 2.603 177 G HA2 0.155 4.115 3.960 0.000 0.000 0.686 177 G HA3 0.155 4.115 3.960 0.000 0.000 0.686 177 G C -1.433 173.517 174.900 0.084 0.000 1.286 177 G CA -1.331 43.822 45.100 0.089 0.000 0.871 177 G HN 0.636 nan 8.290 nan 0.000 0.568 178 R N -0.483 120.057 120.500 0.067 0.000 2.651 178 R HA 0.538 4.878 4.340 0.000 0.000 0.278 178 R C 1.028 177.349 176.300 0.035 0.000 1.010 178 R CA -0.999 55.137 56.100 0.059 0.000 0.896 178 R CB 1.490 31.836 30.300 0.077 0.000 1.211 178 R HN 0.397 nan 8.270 nan 0.000 0.456 179 I N 0.385 120.972 120.570 0.029 0.000 2.400 179 I HA 0.036 4.206 4.170 0.000 0.000 0.248 179 I C 1.371 177.498 176.117 0.016 0.000 1.109 179 I CA 1.249 62.560 61.300 0.018 0.000 1.425 179 I CB -0.394 37.615 38.000 0.016 0.000 1.094 179 I HN 0.602 nan 8.210 nan 0.000 0.425 180 G N 0.512 109.325 108.800 0.021 0.000 2.531 180 G HA2 0.533 4.493 3.960 0.000 0.000 0.313 180 G HA3 0.533 4.493 3.960 0.000 0.000 0.313 180 G C -0.334 174.580 174.900 0.023 0.000 1.238 180 G CA -0.630 44.481 45.100 0.019 0.000 0.994 180 G HN 0.046 nan 8.290 nan 0.000 0.493 181 L N 0.904 122.139 121.223 0.020 0.000 2.453 181 L HA 0.247 4.587 4.340 0.000 0.000 0.272 181 L C 0.300 177.188 176.870 0.030 0.000 1.182 181 L CA -0.211 54.642 54.840 0.022 0.000 0.858 181 L CB 0.431 42.500 42.059 0.017 0.000 1.120 181 L HN 0.858 nan 8.230 nan 0.000 0.474 182 N N 1.366 120.088 118.700 0.036 0.000 2.732 182 N HA 0.436 5.176 4.740 0.000 0.000 0.259 182 N C -2.494 173.044 175.510 0.047 0.000 1.402 182 N CA -1.406 51.673 53.050 0.047 0.000 0.829 182 N CB 1.133 39.656 38.487 0.060 0.000 1.495 182 N HN 0.065 nan 8.380 nan 0.000 0.511 183 P HA -0.102 nan 4.420 nan 0.000 0.226 183 P C 0.805 178.111 177.300 0.009 0.000 1.146 183 P CA 1.269 64.411 63.100 0.070 0.000 0.773 183 P CB -0.061 31.741 31.700 0.170 0.000 0.772 184 T N -5.435 109.099 114.554 -0.034 0.000 3.067 184 T HA 0.172 4.522 4.350 0.000 0.000 0.261 184 T C 1.755 176.469 174.700 0.023 0.000 1.110 184 T CA 0.762 62.796 62.100 -0.109 0.000 1.113 184 T CB -0.945 67.814 68.868 -0.182 0.000 0.917 184 T HN 0.207 nan 8.240 nan 0.000 0.499 185 G N 1.647 110.466 108.800 0.032 0.000 2.189 185 G HA2 -0.255 3.705 3.960 0.000 0.000 0.267 185 G HA3 -0.255 3.705 3.960 0.000 0.000 0.267 185 G C 0.182 175.103 174.900 0.034 0.000 0.975 185 G CA 0.335 45.454 45.100 0.031 0.000 0.644 185 G HN 0.743 nan 8.290 nan 0.000 0.537 186 R N -1.302 119.237 120.500 0.064 0.000 2.888 186 R HA 0.599 4.939 4.340 0.000 0.000 0.266 186 R C 0.102 176.416 176.300 0.023 0.000 1.020 186 R CA -0.928 55.176 56.100 0.006 0.000 0.963 186 R CB 0.828 31.068 30.300 -0.099 0.000 1.197 186 R HN 0.074 nan 8.270 nan 0.000 0.481 187 Q N 0.641 120.419 119.800 -0.037 0.000 2.189 187 Q HA 0.069 4.409 4.340 0.000 0.000 0.223 187 Q C 0.141 176.130 176.000 -0.018 0.000 0.828 187 Q CA 0.414 56.211 55.803 -0.010 0.000 0.967 187 Q CB 0.405 29.130 28.738 -0.022 0.000 1.139 187 Q HN 0.620 nan 8.270 nan 0.000 0.497 188 N N -1.278 117.371 118.700 -0.084 0.000 2.194 188 N HA 0.095 4.835 4.740 0.000 0.000 0.231 188 N C -0.481 174.986 175.510 -0.071 0.000 1.247 188 N CA -0.308 52.686 53.050 -0.094 0.000 0.884 188 N CB -0.159 38.236 38.487 -0.153 0.000 1.146 188 N HN -0.172 nan 8.380 nan 0.000 0.516 189 F N 1.508 121.483 119.950 0.043 0.000 2.518 189 F HA 0.237 4.764 4.527 0.000 0.000 0.359 189 F C 1.045 176.918 175.800 0.123 0.000 1.118 189 F CA -0.438 57.623 58.000 0.103 0.000 1.287 189 F CB 0.558 39.657 39.000 0.166 0.000 1.132 189 F HN -0.062 nan 8.300 nan 0.000 0.587 190 L N 3.718 125.154 121.223 0.354 0.000 2.331 190 L HA 0.275 4.615 4.340 0.000 0.000 0.278 190 L C 0.046 177.058 176.870 0.237 0.000 1.106 190 L CA -0.335 54.642 54.840 0.228 0.000 0.824 190 L CB 0.893 43.045 42.059 0.155 0.000 1.142 190 L HN 0.581 nan 8.230 nan 0.000 0.443 191 Q N 1.901 121.779 119.800 0.129 0.000 2.245 191 Q HA 0.483 4.823 4.340 0.000 0.000 0.256 191 Q C -0.888 175.050 176.000 -0.103 0.000 0.942 191 Q CA -0.329 55.439 55.803 -0.059 0.000 0.896 191 Q CB 2.149 30.855 28.738 -0.052 0.000 1.272 191 Q HN 0.630 nan 8.270 nan 0.000 0.442 192 T N 0.727 115.162 114.554 -0.198 0.000 2.894 192 T HA 0.207 4.557 4.350 0.000 0.000 0.309 192 T C -0.808 173.794 174.700 -0.163 0.000 1.208 192 T CA -0.613 61.406 62.100 -0.135 0.000 1.016 192 T CB 1.030 69.846 68.868 -0.086 0.000 1.192 192 T HN 0.764 nan 8.240 nan 0.000 0.491 193 D N 1.679 122.010 120.400 -0.114 0.000 2.368 193 D HA 0.276 4.916 4.640 0.000 0.000 0.218 193 D C 0.753 177.009 176.300 -0.074 0.000 1.112 193 D CA -0.291 53.650 54.000 -0.099 0.000 0.834 193 D CB -0.190 40.561 40.800 -0.081 0.000 0.953 193 D HN 0.623 nan 8.370 nan 0.000 0.505 194 A N 0.579 123.355 122.820 -0.073 0.000 2.522 194 A HA 0.276 4.596 4.320 0.000 0.000 0.256 194 A C 0.634 178.189 177.584 -0.048 0.000 1.086 194 A CA -0.231 51.772 52.037 -0.058 0.000 0.763 194 A CB -0.094 18.870 19.000 -0.060 0.000 1.024 194 A HN 0.164 nan 8.150 nan 0.000 0.502 195 S N 2.297 117.980 115.700 -0.029 0.000 2.596 195 S HA 0.174 4.644 4.470 0.000 0.000 0.298 195 S C 0.126 174.719 174.600 -0.012 0.000 1.255 195 S CA 0.287 58.480 58.200 -0.013 0.000 1.083 195 S CB -0.306 62.899 63.200 0.009 0.000 0.837 195 S HN 0.464 nan 8.310 nan 0.000 0.499 196 I N 4.716 125.277 120.570 -0.016 0.000 2.433 196 I HA 0.455 4.625 4.170 0.000 0.000 0.292 196 I C 0.253 176.363 176.117 -0.011 0.000 1.001 196 I CA -0.619 60.668 61.300 -0.022 0.000 1.119 196 I CB 1.557 39.537 38.000 -0.034 0.000 1.289 196 I HN 0.534 nan 8.210 nan 0.000 0.438 197 N N 2.477 121.152 118.700 -0.041 0.000 2.509 197 N HA 0.210 4.950 4.740 0.000 0.000 0.280 197 N C -0.740 174.649 175.510 -0.202 0.000 1.306 197 N CA -0.763 52.241 53.050 -0.077 0.000 0.782 197 N CB 1.361 39.829 38.487 -0.032 0.000 1.493 197 N HN 0.537 nan 8.380 nan 0.000 0.498 198 H N -0.347 118.477 119.070 -0.409 0.000 3.157 198 H HA 0.190 4.746 4.556 0.000 0.000 0.299 198 H C 1.243 176.303 175.328 -0.447 0.000 0.961 198 H CA 2.212 58.014 56.048 -0.409 0.000 1.428 198 H CB -0.272 29.241 29.762 -0.416 0.000 1.459 198 H HN 0.852 nan 8.280 nan 0.000 0.566 199 G N 3.116 111.472 108.800 -0.740 0.000 2.238 199 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 199 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 199 G C 0.392 175.124 174.900 -0.281 0.000 0.996 199 G CA 0.058 44.859 45.100 -0.497 0.000 0.632 199 G HN 0.741 nan 8.290 nan 0.000 0.503 203 G N 0.212 109.003 108.800 -0.014 0.000 2.563 203 G HA2 0.683 4.643 3.960 0.000 0.000 0.283 203 G HA3 0.683 4.643 3.960 0.000 0.000 0.283 203 G C 0.133 175.036 174.900 0.005 0.000 1.309 203 G CA 0.339 45.430 45.100 -0.014 0.000 1.022 203 G HN 1.021 nan 8.290 nan 0.000 0.501 204 A N -1.064 121.757 122.820 0.001 0.000 2.312 204 A HA 0.649 4.969 4.320 0.000 0.000 0.326 204 A C -0.909 176.677 177.584 0.002 0.000 1.172 204 A CA -0.455 51.586 52.037 0.007 0.000 0.821 204 A CB 1.400 20.399 19.000 -0.002 0.000 1.166 204 A HN 0.737 nan 8.150 nan 0.000 0.493 205 L N 3.507 124.737 121.223 0.011 0.000 2.298 205 L HA 0.651 4.991 4.340 0.000 0.000 0.284 205 L C -0.279 176.582 176.870 -0.014 0.000 1.013 205 L CA -0.307 54.533 54.840 0.001 0.000 0.824 205 L CB 1.581 43.653 42.059 0.020 0.000 1.221 205 L HN 0.745 nan 8.230 nan 0.000 0.418 206 V N 2.257 122.150 119.914 -0.036 0.000 2.960 206 V HA 0.751 4.871 4.120 0.000 0.000 0.315 206 V C -0.259 175.797 176.094 -0.063 0.000 1.087 206 V CA -0.792 61.475 62.300 -0.054 0.000 0.982 206 V CB 1.750 33.543 31.823 -0.050 0.000 1.039 206 V HN 0.888 nan 8.190 nan 0.000 0.437 207 N N 1.458 120.118 118.700 -0.066 0.000 2.366 207 N HA 0.207 4.947 4.740 0.000 0.000 0.277 207 N C 1.197 176.677 175.510 -0.050 0.000 1.275 207 N CA 0.075 53.088 53.050 -0.061 0.000 0.964 207 N CB 0.257 38.719 38.487 -0.041 0.000 1.167 207 N HN 0.987 nan 8.380 nan 0.000 0.568 208 S N -1.359 114.324 115.700 -0.029 0.000 2.547 208 S HA -0.025 4.445 4.470 0.000 0.000 0.235 208 S C 1.321 175.967 174.600 0.075 0.000 0.980 208 S CA 0.334 58.569 58.200 0.058 0.000 0.941 208 S CB -0.789 62.507 63.200 0.161 0.000 0.763 208 S HN 0.529 nan 8.310 nan 0.000 0.532 209 L N 0.252 121.490 121.223 0.026 0.000 2.585 209 L HA 0.392 4.732 4.340 0.000 0.000 0.226 209 L C 1.896 178.763 176.870 -0.004 0.000 1.113 209 L CA 0.306 55.155 54.840 0.014 0.000 0.876 209 L CB -0.623 41.435 42.059 -0.001 0.000 1.072 209 L HN 0.537 nan 8.230 nan 0.000 0.468 210 G N 0.530 109.322 108.800 -0.014 0.000 2.176 210 G HA2 -0.250 3.710 3.960 0.000 0.000 0.253 210 G HA3 -0.250 3.710 3.960 0.000 0.000 0.253 210 G C 0.041 174.905 174.900 -0.061 0.000 0.979 210 G CA -0.212 44.872 45.100 -0.026 0.000 0.641 210 G HN 0.460 nan 8.290 nan 0.000 0.530 211 E N -0.037 120.110 120.200 -0.089 0.000 2.316 211 E HA 0.457 4.807 4.350 0.000 0.000 0.275 211 E C 0.401 176.878 176.600 -0.206 0.000 1.029 211 E CA -0.837 55.467 56.400 -0.162 0.000 0.871 211 E CB 1.402 30.989 29.700 -0.188 0.000 1.022 211 E HN 0.224 nan 8.360 nan 0.000 0.418 212 L N 4.045 125.113 121.223 -0.259 0.000 2.534 212 L HA -0.085 4.255 4.340 0.000 0.000 0.271 212 L C 0.543 177.214 176.870 -0.333 0.000 1.178 212 L CA 0.779 55.481 54.840 -0.230 0.000 0.907 212 L CB 0.341 42.301 42.059 -0.166 0.000 1.164 212 L HN 0.741 nan 8.230 nan 0.000 0.482 213 M N 3.377 122.932 119.600 -0.074 0.000 2.657 213 M HA 0.403 4.883 4.480 0.000 0.000 0.262 213 M C 0.814 177.274 176.300 0.267 0.000 1.213 213 M CA 0.745 56.114 55.300 0.115 0.000 1.182 213 M CB -0.356 32.282 32.600 0.064 0.000 1.303 213 M HN 0.686 nan 8.290 nan 0.000 0.501 214 G N 0.119 109.015 108.800 0.160 0.000 2.495 214 G HA2 0.518 4.478 3.960 0.000 0.000 0.294 214 G HA3 0.518 4.478 3.960 0.000 0.000 0.294 214 G C -1.671 173.295 174.900 0.111 0.000 1.397 214 G CA -0.625 44.571 45.100 0.159 0.000 0.790 214 G HN -0.012 nan 8.290 nan 0.000 0.486 215 I N 1.953 122.591 120.570 0.113 0.000 2.355 215 I HA 0.289 4.459 4.170 0.000 0.000 0.288 215 I C -0.514 175.667 176.117 0.106 0.000 0.999 215 I CA -1.296 60.058 61.300 0.090 0.000 1.163 215 I CB 1.059 39.107 38.000 0.080 0.000 1.316 215 I HN 0.306 nan 8.210 nan 0.000 0.454 216 N N 4.769 123.513 118.700 0.074 0.000 2.454 216 N HA 0.159 4.899 4.740 0.000 0.000 0.260 216 N C 0.755 176.315 175.510 0.084 0.000 1.218 216 N CA 0.322 53.416 53.050 0.072 0.000 0.904 216 N CB 1.315 39.818 38.487 0.026 0.000 1.065 216 N HN 0.567 nan 8.380 nan 0.000 0.462 217 T N 0.859 115.485 114.554 0.120 0.000 3.250 217 T HA 0.281 4.631 4.350 0.000 0.000 0.265 217 T C 0.487 175.248 174.700 0.103 0.000 0.973 217 T CA 0.151 62.334 62.100 0.139 0.000 1.040 217 T CB 0.557 69.573 68.868 0.247 0.000 1.167 217 T HN 0.225 nan 8.240 nan 0.000 0.471 218 L N 0.650 121.937 121.223 0.106 0.000 2.371 218 L HA 0.765 5.105 4.340 0.000 0.000 0.262 218 L C -0.937 176.031 176.870 0.164 0.000 1.006 218 L CA -0.789 54.115 54.840 0.107 0.000 0.818 218 L CB 2.412 44.492 42.059 0.036 0.000 1.354 218 L HN 0.027 nan 8.230 nan 0.000 0.415 219 S N 0.633 116.412 115.700 0.132 0.000 2.557 219 S HA 0.518 4.988 4.470 0.000 0.000 0.291 219 S C -0.929 173.785 174.600 0.190 0.000 1.116 219 S CA -0.491 57.783 58.200 0.124 0.000 0.992 219 S CB 0.914 64.145 63.200 0.053 0.000 1.028 219 S HN 0.364 nan 8.310 nan 0.000 0.484 220 F N 3.555 123.579 119.950 0.123 0.000 2.578 220 F HA 0.176 4.703 4.527 -0.000 0.000 0.376 220 F C 1.128 176.961 175.800 0.056 0.000 1.085 220 F CA 0.885 58.968 58.000 0.138 0.000 1.260 220 F CB 0.691 39.775 39.000 0.140 0.000 1.095 220 F HN 0.835 nan 8.300 nan 0.000 0.573 221 D N 1.398 121.642 120.400 -0.260 0.000 2.448 221 D HA 0.032 4.672 4.640 0.000 0.000 0.256 221 D C 0.139 176.350 176.300 -0.149 0.000 1.108 221 D CA -0.388 53.543 54.000 -0.114 0.000 0.848 221 D CB -0.151 40.588 40.800 -0.101 0.000 1.281 221 D HN 0.173 nan 8.370 nan 0.000 0.509 222 K N 1.950 122.095 120.400 -0.424 0.000 2.163 222 K HA 0.117 4.437 4.320 0.000 0.000 0.267 222 K C -0.388 176.257 176.600 0.075 0.000 1.098 222 K CA -0.111 56.045 56.287 -0.218 0.000 1.062 222 K CB -0.242 32.050 32.500 -0.346 0.000 1.033 222 K HN 0.058 nan 8.250 nan 0.000 0.396 223 S N 3.800 119.537 115.700 0.061 0.000 2.505 223 S HA 0.057 4.527 4.470 0.000 0.000 0.276 223 S C 1.192 175.837 174.600 0.075 0.000 1.274 223 S CA -0.472 57.783 58.200 0.091 0.000 1.053 223 S CB 0.147 63.380 63.200 0.055 0.000 0.919 223 S HN 0.815 nan 8.310 nan 0.000 0.490 224 N N 4.107 122.861 118.700 0.090 0.000 2.251 224 N HA -0.052 4.688 4.740 0.000 0.000 0.181 224 N C 0.120 175.656 175.510 0.043 0.000 1.019 224 N CA 0.866 53.956 53.050 0.067 0.000 0.862 224 N CB -0.194 38.337 38.487 0.074 0.000 0.992 224 N HN 0.656 nan 8.380 nan 0.000 0.429 225 D N -1.522 118.901 120.400 0.039 0.000 2.992 225 D HA 0.349 4.989 4.640 0.000 0.000 0.372 225 D C 0.499 176.813 176.300 0.024 0.000 1.374 225 D CA 0.452 54.468 54.000 0.027 0.000 0.769 225 D CB -0.080 40.734 40.800 0.023 0.000 1.215 225 D HN 0.383 nan 8.370 nan 0.000 0.473 226 G N 0.888 109.704 108.800 0.026 0.000 2.336 226 G HA2 -0.281 3.679 3.960 0.000 0.000 0.233 226 G HA3 -0.281 3.679 3.960 0.000 0.000 0.233 226 G C 0.167 175.084 174.900 0.027 0.000 1.053 226 G CA 0.160 45.273 45.100 0.022 0.000 0.625 226 G HN 0.496 nan 8.290 nan 0.000 0.511 227 E N 1.660 121.879 120.200 0.033 0.000 2.324 227 E HA 0.455 4.805 4.350 0.000 0.000 0.271 227 E C -0.578 176.053 176.600 0.052 0.000 1.028 227 E CA 0.119 56.540 56.400 0.036 0.000 0.890 227 E CB 0.625 30.343 29.700 0.031 0.000 1.004 227 E HN 0.114 nan 8.360 nan 0.000 0.431 228 T N 5.280 119.863 114.554 0.047 0.000 2.794 228 T HA 0.213 4.563 4.350 0.000 0.000 0.296 228 T C -2.070 172.673 174.700 0.072 0.000 0.949 228 T CA -1.143 60.994 62.100 0.061 0.000 1.101 228 T CB 0.549 69.444 68.868 0.045 0.000 0.905 228 T HN 0.413 nan 8.240 nan 0.000 0.516 229 P HA 0.208 nan 4.420 nan 0.000 0.268 229 P C -0.351 176.989 177.300 0.068 0.000 1.204 229 P CA -0.204 62.969 63.100 0.121 0.000 0.768 229 P CB 0.588 32.474 31.700 0.310 0.000 0.842 230 E N 1.474 121.685 120.200 0.017 0.000 2.234 230 E HA 0.437 4.787 4.350 0.000 0.000 0.266 230 E C 0.247 176.827 176.600 -0.033 0.000 0.877 230 E CA -0.712 55.689 56.400 0.002 0.000 0.758 230 E CB 0.897 30.597 29.700 -0.000 0.000 1.170 230 E HN 0.673 nan 8.360 nan 0.000 0.415 231 G N 4.430 113.207 108.800 -0.038 0.000 2.221 231 G HA2 -0.238 3.722 3.960 0.000 0.000 0.265 231 G HA3 -0.238 3.722 3.960 0.000 0.000 0.265 231 G C -0.104 174.719 174.900 -0.129 0.000 1.041 231 G CA 0.493 45.550 45.100 -0.071 0.000 0.807 231 G HN 0.491 nan 8.290 nan 0.000 0.502 232 I N 0.868 121.352 120.570 -0.143 0.000 2.390 232 I HA 0.629 4.799 4.170 0.000 0.000 0.283 232 I C 0.720 176.612 176.117 -0.374 0.000 1.016 232 I CA -0.250 60.881 61.300 -0.281 0.000 1.151 232 I CB 1.660 39.507 38.000 -0.255 0.000 1.293 232 I HN 0.224 nan 8.210 nan 0.000 0.458 233 G N 5.113 113.561 108.800 -0.586 0.000 2.619 233 G HA2 0.809 4.769 3.960 0.000 0.000 0.296 233 G HA3 0.809 4.769 3.960 0.000 0.000 0.296 233 G C -1.530 172.881 174.900 -0.816 0.000 1.334 233 G CA -0.407 44.378 45.100 -0.525 0.000 0.934 233 G HN 0.246 nan 8.290 nan 0.000 0.476 234 F N -0.004 119.886 119.950 -0.100 0.000 2.565 234 F HA 0.782 5.309 4.527 0.000 0.000 0.313 234 F C 0.387 176.187 175.800 -0.001 0.000 1.091 234 F CA -0.819 57.088 58.000 -0.155 0.000 0.915 234 F CB 2.789 41.422 39.000 -0.612 0.000 1.208 234 F HN 0.706 nan 8.300 nan 0.000 0.453 235 A N 2.872 125.894 122.820 0.336 0.000 2.414 235 A HA 0.794 5.114 4.320 0.000 0.000 0.306 235 A C -1.121 176.708 177.584 0.408 0.000 1.054 235 A CA -0.722 51.499 52.037 0.307 0.000 0.724 235 A CB 1.078 20.180 19.000 0.170 0.000 1.267 235 A HN 0.584 nan 8.150 nan 0.000 0.418 236 I N 3.220 123.962 120.570 0.288 0.000 2.517 236 I HA 0.197 4.367 4.170 0.000 0.000 0.285 236 I C -1.968 174.205 176.117 0.093 0.000 1.106 236 I CA -1.896 59.481 61.300 0.129 0.000 1.402 236 I CB 0.197 38.235 38.000 0.062 0.000 1.399 236 I HN 0.375 nan 8.210 nan 0.000 0.535 237 P HA -0.055 nan 4.420 nan 0.000 0.266 237 P C 0.859 178.149 177.300 -0.017 0.000 1.195 237 P CA 0.012 63.117 63.100 0.009 0.000 0.768 237 P CB 0.248 31.892 31.700 -0.094 0.000 0.838 238 F N 2.469 122.415 119.950 -0.007 0.000 2.161 238 F HA -0.240 4.287 4.527 0.000 0.000 0.300 238 F C 1.838 177.625 175.800 -0.021 0.000 1.089 238 F CA 1.252 59.245 58.000 -0.011 0.000 1.282 238 F CB -1.592 37.401 39.000 -0.011 0.000 1.010 238 F HN 0.142 nan 8.300 nan 0.000 0.485 239 Q N 1.073 120.373 119.800 -0.835 0.000 2.061 239 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 239 Q C 2.179 178.031 176.000 -0.245 0.000 0.984 239 Q CA 1.919 57.377 55.803 -0.574 0.000 0.846 239 Q CB -0.902 27.459 28.738 -0.629 0.000 0.902 239 Q HN 0.546 nan 8.270 nan 0.000 0.421 240 L N 0.385 121.481 121.223 -0.211 0.000 2.056 240 L HA -0.068 4.272 4.340 0.000 0.000 0.207 240 L C 2.079 178.900 176.870 -0.082 0.000 1.078 240 L CA 2.003 56.763 54.840 -0.133 0.000 0.749 240 L CB -1.004 40.973 42.059 -0.136 0.000 0.901 240 L HN 0.211 nan 8.230 nan 0.000 0.433 241 A N -1.638 121.153 122.820 -0.048 0.000 1.908 241 A HA -0.241 4.079 4.320 0.000 0.000 0.218 241 A C 2.299 179.884 177.584 0.001 0.000 1.181 241 A CA 2.427 54.463 52.037 -0.003 0.000 0.627 241 A CB -1.265 17.764 19.000 0.047 0.000 0.818 241 A HN 0.501 nan 8.150 nan 0.000 0.445 242 T N -0.152 114.409 114.554 0.013 0.000 2.652 242 T HA -0.158 4.192 4.350 0.000 0.000 0.267 242 T C 1.977 176.660 174.700 -0.028 0.000 1.039 242 T CA 1.808 63.916 62.100 0.012 0.000 1.153 242 T CB -0.225 68.671 68.868 0.046 0.000 0.863 242 T HN 0.544 nan 8.240 nan 0.000 0.428 243 K N 0.429 120.801 120.400 -0.047 0.000 2.032 243 K HA -0.056 4.264 4.320 0.000 0.000 0.209 243 K C 2.223 178.789 176.600 -0.057 0.000 1.048 243 K CA 1.143 57.396 56.287 -0.057 0.000 0.927 243 K CB -0.274 32.185 32.500 -0.069 0.000 0.712 243 K HN 0.251 nan 8.250 nan 0.000 0.441 244 I N 1.399 121.937 120.570 -0.055 0.000 2.286 244 I HA -0.257 3.913 4.170 0.000 0.000 0.248 244 I C 2.459 178.545 176.117 -0.052 0.000 1.115 244 I CA 1.293 62.562 61.300 -0.052 0.000 1.392 244 I CB -0.961 37.010 38.000 -0.049 0.000 1.065 244 I HN 0.326 nan 8.210 nan 0.000 0.418 245 M N 0.898 120.469 119.600 -0.049 0.000 2.065 245 M HA -0.267 4.213 4.480 0.000 0.000 0.259 245 M C 1.800 178.035 176.300 -0.108 0.000 1.069 245 M CA 2.077 57.338 55.300 -0.064 0.000 1.110 245 M CB -0.287 32.283 32.600 -0.050 0.000 1.328 245 M HN 0.092 nan 8.290 nan 0.000 0.405 246 D N 0.614 120.952 120.400 -0.103 0.000 2.158 246 D HA -0.171 4.469 4.640 0.000 0.000 0.197 246 D C 1.890 178.127 176.300 -0.104 0.000 0.995 246 D CA 1.519 55.448 54.000 -0.118 0.000 0.846 246 D CB -0.237 40.512 40.800 -0.085 0.000 0.941 246 D HN 0.455 nan 8.370 nan 0.000 0.456 247 K N -0.136 120.217 120.400 -0.079 0.000 2.103 247 K HA 0.063 4.383 4.320 0.000 0.000 0.204 247 K C 2.240 178.803 176.600 -0.062 0.000 1.052 247 K CA 0.355 56.604 56.287 -0.064 0.000 0.945 247 K CB 0.040 32.509 32.500 -0.053 0.000 0.722 247 K HN 0.110 nan 8.250 nan 0.000 0.443 248 L N 0.645 121.829 121.223 -0.064 0.000 2.156 248 L HA -0.113 4.227 4.340 0.000 0.000 0.208 248 L C 2.192 179.027 176.870 -0.059 0.000 1.095 248 L CA 0.905 55.715 54.840 -0.050 0.000 0.770 248 L CB -0.352 41.685 42.059 -0.037 0.000 0.914 248 L HN 0.173 nan 8.230 nan 0.000 0.439 249 I N 0.296 120.794 120.570 -0.120 0.000 2.179 249 I HA -0.319 3.851 4.170 0.000 0.000 0.242 249 I C 2.865 178.926 176.117 -0.094 0.000 1.088 249 I CA 1.667 62.863 61.300 -0.174 0.000 1.357 249 I CB -0.266 37.482 38.000 -0.420 0.000 1.051 249 I HN 0.358 nan 8.210 nan 0.000 0.409 250 R N 0.173 120.622 120.500 -0.086 0.000 2.112 250 R HA -0.014 4.326 4.340 0.000 0.000 0.216 250 R C 1.272 177.553 176.300 -0.032 0.000 1.080 250 R CA 1.171 57.239 56.100 -0.052 0.000 0.996 250 R CB -0.299 29.969 30.300 -0.054 0.000 0.902 250 R HN 0.262 nan 8.270 nan 0.000 0.449 251 D N 0.140 120.520 120.400 -0.033 0.000 2.468 251 D HA 0.242 4.882 4.640 0.000 0.000 0.243 251 D C 0.993 177.283 176.300 -0.016 0.000 0.994 251 D CA 1.493 55.479 54.000 -0.023 0.000 0.932 251 D CB 0.312 41.097 40.800 -0.026 0.000 1.078 251 D HN 0.426 nan 8.370 nan 0.000 0.473 252 G N 0.000 108.789 108.800 -0.018 0.000 5.446 252 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 252 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 252 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 252 G HN 0.000 nan 8.290 nan 0.000 0.925