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 3m9d_1_N DATA FIRST_RESID 52 DATA SEQUENCE SARDIHQLEA RIDSLAARNS KLMETLKEAR QQLLALREEV DRLGQPPSGY DATA SEQUENCE GVLLATHDDD TVDVFTSGRK MRLTCSPNID AASLKKGQTV RLNEALTVVE DATA SEQUENCE AGTFEAVGEI STLREILADG HRALVVGHAD EERVVWLADP LIAEDLPDGL DATA SEQUENCE PEALNDDTRP RKLRPGDSLL VDTKAGYAFE RIPLVP 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 52 S HA 0.000 nan 4.470 nan 0.000 0.327 52 S C 0.000 174.594 174.600 -0.010 0.000 1.055 52 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 52 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 53 A N 2.172 124.993 122.820 0.001 0.000 1.861 53 A HA 0.135 4.455 4.320 0.000 0.000 0.212 53 A C 1.965 179.558 177.584 0.015 0.000 1.199 53 A CA 1.129 53.155 52.037 -0.018 0.000 0.613 53 A CB -0.562 18.450 19.000 0.020 0.000 0.846 53 A HN 0.343 nan 8.150 nan 0.000 0.446 54 R N 0.506 121.072 120.500 0.110 0.000 2.189 54 R HA -0.303 4.037 4.340 0.000 0.000 0.252 54 R C 1.470 177.827 176.300 0.095 0.000 1.134 54 R CA 2.726 58.918 56.100 0.154 0.000 0.954 54 R CB -1.092 29.257 30.300 0.082 0.000 0.890 54 R HN 0.554 nan 8.270 nan 0.000 0.443 55 D N -0.393 120.026 120.400 0.030 0.000 2.116 55 D HA -0.168 4.472 4.640 0.000 0.000 0.193 55 D C 1.966 178.257 176.300 -0.015 0.000 0.998 55 D CA 1.946 55.951 54.000 0.008 0.000 0.836 55 D CB -0.142 40.656 40.800 -0.004 0.000 0.951 55 D HN 0.303 nan 8.370 nan 0.000 0.449 56 I N 0.311 120.835 120.570 -0.078 0.000 2.113 56 I HA -0.263 3.907 4.170 0.000 0.000 0.238 56 I C 2.234 178.298 176.117 -0.088 0.000 1.070 56 I CA 1.187 62.416 61.300 -0.117 0.000 1.332 56 I CB -0.440 37.446 38.000 -0.190 0.000 1.044 56 I HN 0.168 nan 8.210 nan 0.000 0.402 57 H N 0.321 119.391 119.070 -0.000 0.000 2.297 57 H HA -0.327 4.229 4.556 0.000 0.000 0.289 57 H C 2.205 177.533 175.328 -0.000 0.000 1.105 57 H CA 2.223 58.271 56.048 -0.000 0.000 1.219 57 H CB -0.722 29.040 29.762 -0.000 0.000 1.351 57 H HN 0.458 nan 8.280 nan 0.000 0.481 58 Q N 0.404 120.287 119.800 0.138 0.000 2.268 58 Q HA -0.150 4.190 4.340 0.000 0.000 0.210 58 Q C 2.231 178.258 176.000 0.045 0.000 0.988 58 Q CA 1.396 57.243 55.803 0.073 0.000 0.883 58 Q CB -0.011 28.757 28.738 0.050 0.000 0.911 58 Q HN 0.419 nan 8.270 nan 0.000 0.430 59 L N -0.702 120.541 121.223 0.034 0.000 2.121 59 L HA -0.022 4.318 4.340 0.000 0.000 0.200 59 L C 2.243 179.128 176.870 0.024 0.000 1.077 59 L CA 0.905 55.756 54.840 0.019 0.000 0.766 59 L CB -0.433 41.628 42.059 0.004 0.000 0.931 59 L HN 0.117 nan 8.230 nan 0.000 0.452 60 E N 0.242 120.458 120.200 0.027 0.000 2.253 60 E HA -0.305 4.045 4.350 0.000 0.000 0.202 60 E C 2.042 178.668 176.600 0.043 0.000 1.014 60 E CA 1.343 57.763 56.400 0.034 0.000 0.823 60 E CB -0.067 29.662 29.700 0.047 0.000 0.736 60 E HN 0.519 nan 8.360 nan 0.000 0.478 61 A N 0.244 123.095 122.820 0.053 0.000 1.984 61 A HA -0.010 4.310 4.320 0.000 0.000 0.214 61 A C 1.977 179.576 177.584 0.025 0.000 1.173 61 A CA 0.438 52.499 52.037 0.040 0.000 0.673 61 A CB -0.011 19.014 19.000 0.043 0.000 0.830 61 A HN 0.022 nan 8.150 nan 0.000 0.453 62 R N -0.355 120.158 120.500 0.023 0.000 2.073 62 R HA 0.001 4.341 4.340 0.000 0.000 0.229 62 R C 1.922 178.229 176.300 0.013 0.000 1.120 62 R CA 1.334 57.443 56.100 0.015 0.000 0.967 62 R CB -0.388 29.919 30.300 0.013 0.000 0.862 62 R HN 0.562 nan 8.270 nan 0.000 0.436 63 I N 0.998 121.576 120.570 0.013 0.000 2.058 63 I HA -0.324 3.846 4.170 0.000 0.000 0.235 63 I C 1.692 177.815 176.117 0.011 0.000 1.053 63 I CA 1.537 62.843 61.300 0.010 0.000 1.313 63 I CB -0.432 37.574 38.000 0.010 0.000 1.039 63 I HN 0.094 nan 8.210 nan 0.000 0.396 64 D N 0.039 120.447 120.400 0.014 0.000 2.280 64 D HA -0.183 4.457 4.640 0.000 0.000 0.206 64 D C 2.084 178.390 176.300 0.010 0.000 0.988 64 D CA 1.218 55.226 54.000 0.013 0.000 0.886 64 D CB -0.106 40.703 40.800 0.016 0.000 0.914 64 D HN 0.121 nan 8.370 nan 0.000 0.473 65 S N -1.432 114.274 115.700 0.010 0.000 2.540 65 S HA 0.206 4.676 4.470 0.000 0.000 0.218 65 S C 1.544 176.147 174.600 0.006 0.000 0.977 65 S CA -0.263 57.942 58.200 0.007 0.000 0.918 65 S CB 0.266 63.470 63.200 0.007 0.000 0.806 65 S HN 0.102 nan 8.310 nan 0.000 0.496 66 L N 0.413 121.639 121.223 0.006 0.000 2.357 66 L HA 0.359 4.699 4.340 0.000 0.000 0.211 66 L C 2.609 179.482 176.870 0.004 0.000 1.075 66 L CA 0.790 55.633 54.840 0.005 0.000 0.830 66 L CB -0.459 41.602 42.059 0.005 0.000 0.996 66 L HN 0.294 nan 8.230 nan 0.000 0.467 67 A N 0.700 123.523 122.820 0.005 0.000 1.849 67 A HA -0.280 4.040 4.320 0.000 0.000 0.217 67 A C 2.391 179.977 177.584 0.003 0.000 1.202 67 A CA 2.283 54.322 52.037 0.004 0.000 0.629 67 A CB -1.016 17.986 19.000 0.005 0.000 0.834 67 A HN 0.360 nan 8.150 nan 0.000 0.447 68 A N -1.454 121.368 122.820 0.004 0.000 2.119 68 A HA -0.043 4.277 4.320 0.000 0.000 0.217 68 A C 2.179 179.765 177.584 0.002 0.000 1.153 68 A CA 1.340 53.379 52.037 0.003 0.000 0.692 68 A CB -0.453 18.549 19.000 0.003 0.000 0.799 68 A HN 0.548 nan 8.150 nan 0.000 0.458 69 R N -0.129 120.372 120.500 0.003 0.000 2.062 69 R HA -0.156 4.184 4.340 0.000 0.000 0.229 69 R C 2.122 178.423 176.300 0.002 0.000 1.128 69 R CA 1.496 57.597 56.100 0.002 0.000 0.960 69 R CB -0.402 29.899 30.300 0.002 0.000 0.855 69 R HN 0.654 nan 8.270 nan 0.000 0.432 70 N N 0.009 118.710 118.700 0.002 0.000 2.027 70 N HA -0.257 4.483 4.740 0.000 0.000 0.200 70 N C 1.733 177.243 175.510 0.001 0.000 1.042 70 N CA 2.524 55.575 53.050 0.002 0.000 0.871 70 N CB -0.410 38.078 38.487 0.002 0.000 1.063 70 N HN 0.042 nan 8.380 nan 0.000 0.438 71 S N -0.468 115.232 115.700 0.002 0.000 2.383 71 S HA -0.153 4.317 4.470 0.000 0.000 0.229 71 S C 1.801 176.401 174.600 0.001 0.000 1.030 71 S CA 1.333 59.534 58.200 0.001 0.000 1.002 71 S CB -0.380 62.821 63.200 0.002 0.000 0.829 71 S HN 0.410 nan 8.310 nan 0.000 0.467 72 K N 0.256 120.656 120.400 0.001 0.000 2.057 72 K HA 0.004 4.324 4.320 0.000 0.000 0.206 72 K C 2.089 178.690 176.600 0.001 0.000 1.050 72 K CA 1.256 57.544 56.287 0.001 0.000 0.935 72 K CB -0.249 32.252 32.500 0.001 0.000 0.715 72 K HN 0.372 nan 8.250 nan 0.000 0.439 73 L N 0.741 121.965 121.223 0.001 0.000 2.083 73 L HA -0.212 4.128 4.340 0.000 0.000 0.209 73 L C 2.637 179.508 176.870 0.001 0.000 1.083 73 L CA 0.684 55.524 54.840 0.001 0.000 0.752 73 L CB -0.349 41.711 42.059 0.001 0.000 0.899 73 L HN 0.275 nan 8.230 nan 0.000 0.433 74 M N -0.214 119.386 119.600 0.001 0.000 2.605 74 M HA -0.323 4.157 4.480 0.000 0.000 0.269 74 M C 2.299 178.599 176.300 0.000 0.000 1.064 74 M CA 1.977 57.278 55.300 0.000 0.000 1.078 74 M CB -1.154 31.446 32.600 0.001 0.000 1.234 74 M HN 0.294 nan 8.290 nan 0.000 0.483 75 E N -0.251 119.949 120.200 0.000 0.000 2.049 75 E HA -0.219 4.131 4.350 0.000 0.000 0.198 75 E C 1.562 178.162 176.600 0.000 0.000 1.007 75 E CA 2.453 58.853 56.400 0.000 0.000 0.809 75 E CB -0.072 29.628 29.700 0.000 0.000 0.749 75 E HN 0.681 nan 8.360 nan 0.000 0.450 76 T N -0.071 114.483 114.554 0.000 0.000 3.025 76 T HA -0.102 4.248 4.350 0.000 0.000 0.270 76 T C 1.708 176.408 174.700 0.000 0.000 1.126 76 T CA 0.638 62.738 62.100 0.000 0.000 1.105 76 T CB 0.118 68.986 68.868 0.000 0.000 0.884 76 T HN 0.136 nan 8.240 nan 0.000 0.522 77 L N 0.204 121.427 121.223 0.000 0.000 2.425 77 L HA 0.361 4.700 4.340 0.000 0.000 0.215 77 L C 2.227 179.097 176.870 -0.000 0.000 1.065 77 L CA 1.088 55.928 54.840 -0.000 0.000 0.842 77 L CB -0.523 41.536 42.059 0.000 0.000 1.033 77 L HN 0.212 nan 8.230 nan 0.000 0.474 78 K N 0.530 120.929 120.400 -0.000 0.000 2.009 78 K HA -0.264 4.056 4.320 0.000 0.000 0.210 78 K C 1.763 178.363 176.600 -0.000 0.000 1.049 78 K CA 1.795 58.082 56.287 -0.000 0.000 0.929 78 K CB -0.273 32.227 32.500 -0.000 0.000 0.714 78 K HN 0.278 nan 8.250 nan 0.000 0.440 79 E N -0.091 120.109 120.200 -0.000 0.000 2.396 79 E HA -0.167 4.183 4.350 0.000 0.000 0.200 79 E C 1.384 177.984 176.600 -0.000 0.000 1.023 79 E CA 0.787 57.187 56.400 -0.000 0.000 0.857 79 E CB 0.037 29.736 29.700 -0.000 0.000 0.775 79 E HN 0.481 nan 8.360 nan 0.000 0.525 80 A N 0.599 123.419 122.820 -0.000 0.000 1.975 80 A HA -0.020 4.300 4.320 0.000 0.000 0.215 80 A C 2.081 179.665 177.584 -0.001 0.000 1.170 80 A CA 0.414 52.451 52.037 -0.000 0.000 0.656 80 A CB -0.096 18.904 19.000 -0.000 0.000 0.821 80 A HN 0.107 nan 8.150 nan 0.000 0.449 81 R N -0.014 120.486 120.500 -0.001 0.000 2.092 81 R HA -0.159 4.181 4.340 0.000 0.000 0.231 81 R C 2.497 178.797 176.300 -0.001 0.000 1.119 81 R CA 1.504 57.603 56.100 -0.001 0.000 0.970 81 R CB -0.329 29.970 30.300 -0.001 0.000 0.864 81 R HN 0.851 nan 8.270 nan 0.000 0.440 82 Q N 0.808 120.608 119.800 -0.001 0.000 2.291 82 Q HA -0.204 4.136 4.340 0.000 0.000 0.206 82 Q C 1.371 177.371 176.000 -0.001 0.000 0.976 82 Q CA 1.476 57.278 55.803 -0.001 0.000 0.875 82 Q CB 0.092 28.830 28.738 -0.001 0.000 0.927 82 Q HN 0.477 nan 8.270 nan 0.000 0.450 83 Q N -0.300 119.500 119.800 -0.001 0.000 2.349 83 Q HA 0.120 4.460 4.340 0.000 0.000 0.209 83 Q C 1.786 177.785 176.000 -0.001 0.000 0.920 83 Q CA 0.144 55.947 55.803 -0.001 0.000 0.901 83 Q CB 0.329 29.067 28.738 -0.001 0.000 1.021 83 Q HN 0.295 nan 8.270 nan 0.000 0.519 84 L N 1.035 122.257 121.223 -0.001 0.000 2.591 84 L HA 0.065 4.405 4.340 0.000 0.000 0.228 84 L C 1.181 178.050 176.870 -0.001 0.000 1.133 84 L CA 0.621 55.461 54.840 -0.001 0.000 0.880 84 L CB -0.056 42.003 42.059 -0.001 0.000 1.033 84 L HN 0.284 nan 8.230 nan 0.000 0.450 85 L N -0.635 120.588 121.223 -0.001 0.000 2.488 85 L HA 0.163 4.503 4.340 0.000 0.000 0.186 85 L C 2.494 179.363 176.870 -0.002 0.000 1.124 85 L CA 1.214 56.053 54.840 -0.002 0.000 0.838 85 L CB -0.962 41.096 42.059 -0.002 0.000 1.107 85 L HN 0.190 nan 8.230 nan 0.000 0.494 86 A N 0.061 122.880 122.820 -0.002 0.000 2.076 86 A HA -0.201 4.119 4.320 0.000 0.000 0.220 86 A C 2.069 179.652 177.584 -0.001 0.000 1.160 86 A CA 1.259 53.295 52.037 -0.002 0.000 0.653 86 A CB -0.571 18.428 19.000 -0.001 0.000 0.801 86 A HN 0.399 nan 8.150 nan 0.000 0.455 87 L N -0.526 120.696 121.223 -0.001 0.000 2.095 87 L HA -0.059 4.281 4.340 0.000 0.000 0.204 87 L C 2.392 179.261 176.870 -0.002 0.000 1.080 87 L CA 2.139 56.979 54.840 -0.001 0.000 0.759 87 L CB -0.941 41.118 42.059 -0.001 0.000 0.914 87 L HN 0.562 nan 8.230 nan 0.000 0.439 88 R N 0.559 121.058 120.500 -0.002 0.000 2.088 88 R HA -0.247 4.093 4.340 0.000 0.000 0.232 88 R C 2.241 178.539 176.300 -0.003 0.000 1.136 88 R CA 2.113 58.212 56.100 -0.002 0.000 0.926 88 R CB -0.457 29.842 30.300 -0.002 0.000 0.837 88 R HN 0.569 nan 8.270 nan 0.000 0.429 89 E N 0.488 120.686 120.200 -0.003 0.000 2.233 89 E HA -0.261 4.089 4.350 0.000 0.000 0.199 89 E C 1.076 177.674 176.600 -0.003 0.000 1.004 89 E CA 1.760 58.158 56.400 -0.003 0.000 0.819 89 E CB -0.177 29.521 29.700 -0.003 0.000 0.738 89 E HN 0.573 nan 8.360 nan 0.000 0.478 90 E N -0.044 120.154 120.200 -0.003 0.000 2.482 90 E HA -0.021 4.329 4.350 0.000 0.000 0.196 90 E C 1.369 177.967 176.600 -0.003 0.000 1.047 90 E CA 0.412 56.810 56.400 -0.003 0.000 0.869 90 E CB 0.669 30.368 29.700 -0.002 0.000 0.836 90 E HN 0.206 nan 8.360 nan 0.000 0.520 91 V N 0.645 120.557 119.914 -0.003 0.000 3.645 91 V HA -0.028 4.092 4.120 0.000 0.000 0.275 91 V C 1.163 177.255 176.094 -0.004 0.000 1.356 91 V CA 0.474 62.773 62.300 -0.003 0.000 1.051 91 V CB 0.448 32.270 31.823 -0.002 0.000 0.828 91 V HN 0.094 nan 8.190 nan 0.000 0.441 92 D N 0.442 120.840 120.400 -0.004 0.000 2.289 92 D HA -0.043 4.597 4.640 0.000 0.000 0.207 92 D C 2.152 178.449 176.300 -0.006 0.000 0.966 92 D CA 0.558 54.555 54.000 -0.005 0.000 0.868 92 D CB 0.288 41.085 40.800 -0.005 0.000 0.943 92 D HN 0.309 nan 8.370 nan 0.000 0.514 93 R N 0.550 121.047 120.500 -0.006 0.000 2.127 93 R HA 0.078 4.418 4.340 0.000 0.000 0.217 93 R C 1.855 178.151 176.300 -0.007 0.000 1.074 93 R CA 0.325 56.421 56.100 -0.007 0.000 0.991 93 R CB 0.039 30.335 30.300 -0.006 0.000 0.895 93 R HN 0.101 nan 8.270 nan 0.000 0.450 94 L N -0.117 121.103 121.223 -0.005 0.000 2.650 94 L HA 0.155 4.495 4.340 0.000 0.000 0.235 94 L C 1.732 178.600 176.870 -0.005 0.000 1.149 94 L CA 0.372 55.209 54.840 -0.004 0.000 0.887 94 L CB 0.244 42.301 42.059 -0.003 0.000 1.021 94 L HN 0.358 nan 8.230 nan 0.000 0.441 95 G N -0.138 108.658 108.800 -0.006 0.000 2.641 95 G HA2 -0.033 3.927 3.960 0.000 0.000 0.207 95 G HA3 -0.033 3.927 3.960 0.000 0.000 0.207 95 G C 0.601 175.496 174.900 -0.008 0.000 1.137 95 G CA -0.247 44.850 45.100 -0.006 0.000 0.824 95 G HN 0.480 nan 8.290 nan 0.000 0.547 96 Q N 1.827 121.621 119.800 -0.010 0.000 2.274 96 Q HA 0.374 4.714 4.340 0.000 0.000 0.280 96 Q C -2.437 173.554 176.000 -0.015 0.000 1.047 96 Q CA -1.523 54.272 55.803 -0.013 0.000 0.907 96 Q CB 0.219 28.948 28.738 -0.015 0.000 1.171 96 Q HN 0.023 nan 8.270 nan 0.000 0.381 97 P HA -0.051 nan 4.420 nan 0.000 0.269 97 P C -2.207 175.079 177.300 -0.024 0.000 1.200 97 P CA -0.492 62.597 63.100 -0.018 0.000 0.779 97 P CB -0.312 31.376 31.700 -0.020 0.000 0.841 98 P HA 0.137 nan 4.420 nan 0.000 0.276 98 P C -0.836 176.437 177.300 -0.045 0.000 1.244 98 P CA -0.198 62.887 63.100 -0.026 0.000 0.801 98 P CB 0.706 32.399 31.700 -0.011 0.000 1.006 99 S N -0.058 115.600 115.700 -0.069 0.000 2.541 99 S HA 0.610 5.080 4.470 0.000 0.000 0.283 99 S C 0.517 175.035 174.600 -0.137 0.000 1.196 99 S CA -0.520 57.600 58.200 -0.134 0.000 1.062 99 S CB 1.375 64.444 63.200 -0.219 0.000 1.009 99 S HN 0.690 nan 8.310 nan 0.000 0.502 100 G N 0.732 109.443 108.800 -0.149 0.000 2.410 100 G HA2 0.606 4.566 3.960 0.000 0.000 0.330 100 G HA3 0.606 4.566 3.960 0.000 0.000 0.330 100 G C -1.731 173.085 174.900 -0.140 0.000 1.142 100 G CA -0.370 44.680 45.100 -0.084 0.000 0.902 100 G HN 0.548 nan 8.290 nan 0.000 0.491 101 Y N -0.190 120.115 120.300 0.008 0.000 2.373 101 Y HA 0.630 5.180 4.550 0.000 0.000 0.336 101 Y C 0.663 176.579 175.900 0.027 0.000 0.979 101 Y CA -0.251 57.853 58.100 0.007 0.000 1.080 101 Y CB 2.608 41.067 38.460 -0.002 0.000 1.190 101 Y HN 0.863 nan 8.280 nan 0.000 0.446 102 G N 0.998 109.923 108.800 0.208 0.000 3.022 102 G HA2 0.657 4.617 3.960 0.000 0.000 0.284 102 G HA3 0.657 4.617 3.960 0.000 0.000 0.284 102 G C -1.912 173.076 174.900 0.146 0.000 1.375 102 G CA -0.911 44.291 45.100 0.171 0.000 0.902 102 G HN 0.357 nan 8.290 nan 0.000 0.538 103 V N 0.498 120.510 119.914 0.162 0.000 2.495 103 V HA 0.478 4.598 4.120 0.000 0.000 0.298 103 V C -0.238 175.883 176.094 0.044 0.000 1.031 103 V CA -0.766 61.599 62.300 0.109 0.000 0.871 103 V CB 1.325 33.237 31.823 0.148 0.000 0.988 103 V HN 0.736 nan 8.190 nan 0.000 0.432 104 L N 4.694 125.865 121.223 -0.087 0.000 2.360 104 L HA 0.368 4.708 4.340 0.000 0.000 0.276 104 L C 0.342 177.030 176.870 -0.304 0.000 1.121 104 L CA 0.655 55.410 54.840 -0.143 0.000 0.845 104 L CB 0.608 42.575 42.059 -0.154 0.000 1.143 104 L HN 0.560 nan 8.230 nan 0.000 0.452 105 L N 5.010 126.148 121.223 -0.141 0.000 2.129 105 L HA 0.520 4.860 4.340 0.000 0.000 0.200 105 L C 0.789 177.537 176.870 -0.204 0.000 1.159 105 L CA 1.403 56.171 54.840 -0.120 0.000 0.795 105 L CB -0.690 41.397 42.059 0.046 0.000 0.951 105 L HN 0.811 nan 8.230 nan 0.000 0.463 106 A N -1.564 121.167 122.820 -0.148 0.000 2.380 106 A HA 0.621 4.941 4.320 0.000 0.000 0.315 106 A C -0.673 176.882 177.584 -0.047 0.000 1.101 106 A CA -0.453 51.498 52.037 -0.143 0.000 0.771 106 A CB 0.622 19.527 19.000 -0.158 0.000 1.287 106 A HN 0.280 nan 8.150 nan 0.000 0.436 107 T N 1.341 115.864 114.554 -0.052 0.000 2.779 107 T HA 0.305 4.655 4.350 0.000 0.000 0.296 107 T C -0.023 174.673 174.700 -0.006 0.000 0.938 107 T CA 0.135 62.224 62.100 -0.018 0.000 1.119 107 T CB -0.083 68.766 68.868 -0.031 0.000 0.891 107 T HN 0.567 nan 8.240 nan 0.000 0.526 108 H N 2.174 121.230 119.070 -0.022 0.000 2.483 108 H HA 0.137 4.693 4.556 0.000 0.000 0.338 108 H C 0.792 176.116 175.328 -0.006 0.000 1.152 108 H CA -0.390 55.652 56.048 -0.010 0.000 1.264 108 H CB 1.724 31.482 29.762 -0.006 0.000 1.510 108 H HN 0.843 nan 8.280 nan 0.000 0.530 109 D N 1.188 121.608 120.400 0.032 0.000 2.149 109 D HA -0.169 4.471 4.640 0.000 0.000 0.198 109 D C 0.168 176.498 176.300 0.051 0.000 0.990 109 D CA 1.029 55.043 54.000 0.023 0.000 0.839 109 D CB 0.166 40.967 40.800 0.002 0.000 0.948 109 D HN 0.466 nan 8.370 nan 0.000 0.460 110 D N -0.019 120.431 120.400 0.084 0.000 2.002 110 D HA 0.009 4.649 4.640 0.000 0.000 0.260 110 D C 0.371 176.694 176.300 0.038 0.000 1.159 110 D CA 0.504 54.535 54.000 0.053 0.000 0.961 110 D CB 0.045 40.874 40.800 0.050 0.000 1.222 110 D HN -0.033 nan 8.370 nan 0.000 0.500 111 D N -0.966 119.449 120.400 0.025 0.000 2.460 111 D HA 0.104 4.744 4.640 0.000 0.000 0.229 111 D C -0.446 175.863 176.300 0.014 0.000 1.170 111 D CA 0.084 54.093 54.000 0.015 0.000 0.827 111 D CB -0.367 40.437 40.800 0.006 0.000 0.973 111 D HN 0.211 nan 8.370 nan 0.000 0.496 112 T N -1.508 113.064 114.554 0.029 0.000 2.795 112 T HA 0.586 4.936 4.350 0.000 0.000 0.282 112 T C 0.058 174.784 174.700 0.042 0.000 0.980 112 T CA -0.727 61.383 62.100 0.018 0.000 1.012 112 T CB 1.607 70.467 68.868 -0.013 0.000 0.936 112 T HN -0.120 nan 8.240 nan 0.000 0.457 113 V N 0.148 120.071 119.914 0.015 0.000 2.789 113 V HA 0.619 4.739 4.120 0.000 0.000 0.311 113 V C -1.064 175.032 176.094 0.003 0.000 1.073 113 V CA -1.267 61.045 62.300 0.019 0.000 0.921 113 V CB 1.860 33.684 31.823 0.003 0.000 1.009 113 V HN 0.815 nan 8.190 nan 0.000 0.426 114 D N 2.768 123.176 120.400 0.013 0.000 2.316 114 D HA 0.568 5.208 4.640 0.000 0.000 0.245 114 D C 0.071 176.379 176.300 0.013 0.000 1.171 114 D CA 0.134 54.141 54.000 0.011 0.000 0.856 114 D CB 1.658 42.478 40.800 0.034 0.000 1.090 114 D HN 0.876 nan 8.370 nan 0.000 0.476 115 V N -0.367 119.562 119.914 0.024 0.000 3.074 115 V HA 0.627 4.747 4.120 0.000 0.000 0.314 115 V C -0.635 175.526 176.094 0.111 0.000 1.117 115 V CA -1.144 61.195 62.300 0.065 0.000 1.014 115 V CB 1.707 33.561 31.823 0.051 0.000 1.057 115 V HN 0.313 nan 8.190 nan 0.000 0.438 116 F N 0.769 120.744 119.950 0.041 0.000 2.377 116 F HA 0.794 5.321 4.527 0.000 0.000 0.328 116 F C 0.449 176.281 175.800 0.054 0.000 1.094 116 F CA 0.608 58.647 58.000 0.066 0.000 1.093 116 F CB 1.878 40.938 39.000 0.101 0.000 1.214 116 F HN 0.963 nan 8.300 nan 0.000 0.518 117 T N 1.583 116.295 114.554 0.264 0.000 2.927 117 T HA 0.168 4.518 4.350 0.000 0.000 0.350 117 T C -1.078 173.707 174.700 0.143 0.000 1.746 117 T CA -0.696 61.532 62.100 0.213 0.000 1.081 117 T CB 0.859 69.797 68.868 0.116 0.000 1.551 117 T HN 0.607 nan 8.240 nan 0.000 0.489 118 S N 1.955 117.739 115.700 0.141 0.000 3.229 118 S HA -0.114 4.356 4.470 0.000 0.000 0.319 118 S C 1.543 176.197 174.600 0.090 0.000 0.897 118 S CA 1.988 60.248 58.200 0.099 0.000 1.333 118 S CB -1.514 61.720 63.200 0.056 0.000 0.914 118 S HN 1.993 nan 8.310 nan 0.000 0.498 119 G N 1.349 110.253 108.800 0.173 0.000 2.640 119 G HA2 -0.399 3.561 3.960 0.000 0.000 0.226 119 G HA3 -0.399 3.561 3.960 0.000 0.000 0.226 119 G C 0.215 175.097 174.900 -0.029 0.000 1.222 119 G CA 0.633 45.826 45.100 0.154 0.000 0.729 119 G HN 0.989 nan 8.290 nan 0.000 0.516 120 R N 0.432 120.779 120.500 -0.255 0.000 3.107 120 R HA 0.824 5.164 4.340 0.000 0.000 0.220 120 R C -0.344 175.476 176.300 -0.800 0.000 1.602 120 R CA -0.545 55.272 56.100 -0.472 0.000 1.005 120 R CB 0.715 30.888 30.300 -0.211 0.000 2.057 120 R HN 0.239 nan 8.270 nan 0.000 0.531 121 K N 0.487 120.606 120.400 -0.469 0.000 2.413 121 K HA 0.434 4.754 4.320 0.000 0.000 0.257 121 K C -1.297 175.205 176.600 -0.162 0.000 0.946 121 K CA -0.298 55.785 56.287 -0.340 0.000 0.823 121 K CB 1.456 33.836 32.500 -0.199 0.000 1.109 121 K HN 0.518 nan 8.250 nan 0.000 0.427 122 M N 2.782 122.319 119.600 -0.104 0.000 2.433 122 M HA 0.433 4.913 4.480 0.000 0.000 0.290 122 M C -0.827 175.451 176.300 -0.037 0.000 1.173 122 M CA -0.770 54.492 55.300 -0.063 0.000 0.905 122 M CB 2.655 35.221 32.600 -0.058 0.000 1.692 122 M HN 0.374 nan 8.290 nan 0.000 0.462 123 R N 3.099 123.574 120.500 -0.041 0.000 2.393 123 R HA 0.853 5.193 4.340 0.000 0.000 0.310 123 R C -1.281 174.997 176.300 -0.036 0.000 0.968 123 R CA -0.454 55.622 56.100 -0.041 0.000 0.867 123 R CB 1.259 31.519 30.300 -0.067 0.000 1.124 123 R HN 0.719 nan 8.270 nan 0.000 0.450 124 L N -1.144 120.062 121.223 -0.027 0.000 2.600 124 L HA 0.670 5.010 4.340 0.000 0.000 0.257 124 L C -0.452 176.407 176.870 -0.019 0.000 1.048 124 L CA -1.163 53.663 54.840 -0.023 0.000 0.869 124 L CB 1.944 43.990 42.059 -0.021 0.000 1.482 124 L HN 0.503 nan 8.230 nan 0.000 0.408 125 T N -1.938 112.606 114.554 -0.018 0.000 2.849 125 T HA 0.474 4.824 4.350 0.000 0.000 0.284 125 T C -0.138 174.553 174.700 -0.014 0.000 1.004 125 T CA -0.452 61.639 62.100 -0.014 0.000 1.021 125 T CB 1.313 70.173 68.868 -0.013 0.000 1.013 125 T HN 0.629 nan 8.240 nan 0.000 0.527 126 C N 1.849 121.142 119.300 -0.012 0.000 2.329 126 C HA 0.655 5.115 4.460 0.000 0.000 0.329 126 C C 1.106 176.088 174.990 -0.014 0.000 1.275 126 C CA -0.494 58.516 59.018 -0.013 0.000 1.726 126 C CB 0.896 28.630 27.740 -0.010 0.000 2.291 126 C HN 1.047 nan 8.230 nan 0.000 0.514 127 S N 3.776 119.466 115.700 -0.017 0.000 2.572 127 S HA 0.139 4.609 4.470 0.000 0.000 0.279 127 S C -1.095 173.497 174.600 -0.014 0.000 1.341 127 S CA -0.682 57.508 58.200 -0.017 0.000 1.043 127 S CB 0.709 63.896 63.200 -0.021 0.000 0.887 127 S HN 0.620 nan 8.310 nan 0.000 0.516 128 P HA -0.241 nan 4.420 nan 0.000 0.219 128 P C 1.028 178.322 177.300 -0.011 0.000 1.159 128 P CA 1.634 64.728 63.100 -0.010 0.000 0.944 128 P CB -0.332 31.362 31.700 -0.009 0.000 0.792 129 N N -0.053 118.639 118.700 -0.013 0.000 2.666 129 N HA -0.090 4.650 4.740 0.000 0.000 0.194 129 N C 0.398 175.899 175.510 -0.015 0.000 1.220 129 N CA 0.672 53.714 53.050 -0.013 0.000 0.928 129 N CB -1.037 37.441 38.487 -0.015 0.000 0.997 129 N HN 0.244 nan 8.380 nan 0.000 0.447 130 I N -2.845 117.716 120.570 -0.015 0.000 2.910 130 I HA 0.380 4.550 4.170 0.000 0.000 0.310 130 I C -0.779 175.330 176.117 -0.012 0.000 1.043 130 I CA -1.742 59.548 61.300 -0.016 0.000 1.053 130 I CB 0.540 38.528 38.000 -0.020 0.000 1.242 130 I HN -0.317 nan 8.210 nan 0.000 0.452 131 D N 3.383 123.776 120.400 -0.012 0.000 2.482 131 D HA 0.316 4.956 4.640 0.000 0.000 0.244 131 D C 1.476 177.772 176.300 -0.007 0.000 1.242 131 D CA 0.631 54.626 54.000 -0.009 0.000 1.097 131 D CB 0.360 41.154 40.800 -0.009 0.000 1.109 131 D HN 0.820 nan 8.370 nan 0.000 0.510 132 A N 2.774 125.591 122.820 -0.005 0.000 1.971 132 A HA -0.254 4.066 4.320 0.000 0.000 0.231 132 A C 1.737 179.321 177.584 -0.001 0.000 1.546 132 A CA 2.475 54.511 52.037 -0.002 0.000 0.716 132 A CB -0.305 18.695 19.000 0.000 0.000 0.839 132 A HN 0.722 nan 8.150 nan 0.000 0.513 133 A N -2.406 120.413 122.820 -0.001 0.000 2.519 133 A HA 0.500 4.820 4.320 0.000 0.000 0.236 133 A C 0.563 178.147 177.584 -0.001 0.000 0.875 133 A CA 0.857 52.893 52.037 -0.002 0.000 1.172 133 A CB -0.324 18.677 19.000 0.000 0.000 1.211 133 A HN 1.063 nan 8.150 nan 0.000 0.454 134 S N 0.593 116.292 115.700 -0.001 0.000 2.624 134 S HA 0.512 4.982 4.470 0.000 0.000 0.246 134 S C 0.091 174.691 174.600 0.000 0.000 1.072 134 S CA -0.405 57.796 58.200 0.002 0.000 1.045 134 S CB -0.881 62.321 63.200 0.004 0.000 0.851 134 S HN 0.838 nan 8.310 nan 0.000 0.480 135 L N -1.436 119.783 121.223 -0.006 0.000 2.329 135 L HA 0.805 5.145 4.340 0.000 0.000 0.279 135 L C -0.836 176.028 176.870 -0.010 0.000 1.014 135 L CA -1.192 53.639 54.840 -0.014 0.000 0.814 135 L CB 1.074 43.115 42.059 -0.029 0.000 1.257 135 L HN -0.255 nan 8.230 nan 0.000 0.424 136 K N 2.233 122.636 120.400 0.006 0.000 2.295 136 K HA 0.206 4.526 4.320 0.000 0.000 0.270 136 K C -0.223 176.386 176.600 0.015 0.000 1.011 136 K CA -0.368 55.946 56.287 0.046 0.000 0.953 136 K CB 0.389 32.971 32.500 0.137 0.000 0.956 136 K HN 0.383 nan 8.250 nan 0.000 0.477 137 K N 1.949 122.361 120.400 0.020 0.000 2.161 137 K HA -0.007 4.313 4.320 0.000 0.000 0.260 137 K C 0.262 176.776 176.600 -0.143 0.000 1.158 137 K CA 0.861 57.130 56.287 -0.030 0.000 1.172 137 K CB -0.925 31.614 32.500 0.066 0.000 0.917 137 K HN 0.897 nan 8.250 nan 0.000 0.410 138 G N 2.824 111.413 108.800 -0.351 0.000 2.452 138 G HA2 -0.255 3.705 3.960 0.000 0.000 0.275 138 G HA3 -0.255 3.705 3.960 0.000 0.000 0.275 138 G C -0.077 174.684 174.900 -0.232 0.000 1.131 138 G CA 0.011 44.696 45.100 -0.692 0.000 1.031 138 G HN 0.657 nan 8.290 nan 0.000 0.511 139 Q N -0.285 119.451 119.800 -0.105 0.000 2.169 139 Q HA 0.751 5.091 4.340 0.000 0.000 0.234 139 Q C 0.431 176.376 176.000 -0.091 0.000 0.980 139 Q CA -0.593 55.099 55.803 -0.186 0.000 0.941 139 Q CB 0.628 29.054 28.738 -0.520 0.000 1.199 139 Q HN 0.208 nan 8.270 nan 0.000 0.496 140 T N 0.686 115.192 114.554 -0.079 0.000 2.926 140 T HA 0.375 4.725 4.350 0.000 0.000 0.307 140 T C 0.219 174.920 174.700 0.002 0.000 1.059 140 T CA -0.355 61.749 62.100 0.006 0.000 1.122 140 T CB 0.752 69.605 68.868 -0.025 0.000 0.972 140 T HN 0.576 nan 8.240 nan 0.000 0.545 141 V N 0.554 120.518 119.914 0.083 0.000 3.080 141 V HA 0.834 4.954 4.120 0.000 0.000 0.311 141 V C -1.197 174.957 176.094 0.099 0.000 1.389 141 V CA -1.398 60.940 62.300 0.063 0.000 1.049 141 V CB 2.283 34.106 31.823 0.001 0.000 1.078 141 V HN 0.841 nan 8.190 nan 0.000 0.468 142 R N -0.292 120.190 120.500 -0.029 0.000 2.771 142 R HA 0.893 5.233 4.340 0.000 0.000 0.274 142 R C -1.968 174.250 176.300 -0.136 0.000 0.987 142 R CA -0.702 55.288 56.100 -0.184 0.000 0.908 142 R CB 2.103 32.214 30.300 -0.315 0.000 1.213 142 R HN 0.811 nan 8.270 nan 0.000 0.468 143 L N 2.063 123.187 121.223 -0.165 0.000 2.393 143 L HA 0.496 4.836 4.340 0.000 0.000 0.260 143 L C -0.170 176.638 176.870 -0.103 0.000 1.002 143 L CA -0.908 53.874 54.840 -0.096 0.000 0.818 143 L CB 1.995 44.023 42.059 -0.053 0.000 1.369 143 L HN 0.762 nan 8.230 nan 0.000 0.412 144 N N 0.012 118.670 118.700 -0.071 0.000 2.577 144 N HA 0.184 4.924 4.740 0.000 0.000 0.296 144 N C 0.667 176.149 175.510 -0.046 0.000 1.357 144 N CA -0.357 52.656 53.050 -0.062 0.000 0.896 144 N CB -0.002 38.455 38.487 -0.050 0.000 1.102 144 N HN 0.687 nan 8.380 nan 0.000 0.506 145 E N -0.290 119.889 120.200 -0.036 0.000 1.977 145 E HA -0.022 4.328 4.350 0.000 0.000 0.201 145 E C 0.865 177.452 176.600 -0.022 0.000 0.976 145 E CA 1.085 57.470 56.400 -0.026 0.000 0.868 145 E CB -0.647 29.040 29.700 -0.022 0.000 0.816 145 E HN 0.627 nan 8.360 nan 0.000 0.522 146 A N 0.721 123.529 122.820 -0.020 0.000 2.190 146 A HA 0.152 4.472 4.320 0.000 0.000 0.226 146 A C 0.020 177.592 177.584 -0.020 0.000 1.402 146 A CA 0.244 52.270 52.037 -0.018 0.000 1.288 146 A CB -1.496 17.494 19.000 -0.016 0.000 0.833 146 A HN 0.499 nan 8.150 nan 0.000 0.564 147 L N -0.766 120.444 121.223 -0.022 0.000 3.790 147 L HA -0.193 4.147 4.340 0.000 0.000 0.602 147 L C -0.223 176.633 176.870 -0.023 0.000 1.172 147 L CA 0.502 55.329 54.840 -0.022 0.000 0.901 147 L CB -2.443 39.606 42.059 -0.017 0.000 1.342 147 L HN 0.431 nan 8.230 nan 0.000 0.820 148 T N -0.194 114.343 114.554 -0.028 0.000 2.906 148 T HA 0.678 5.028 4.350 0.000 0.000 0.295 148 T C 0.201 174.880 174.700 -0.034 0.000 1.061 148 T CA -0.707 61.376 62.100 -0.027 0.000 1.000 148 T CB 2.640 71.493 68.868 -0.025 0.000 1.103 148 T HN 0.123 nan 8.240 nan 0.000 0.486 149 V N 2.273 122.168 119.914 -0.031 0.000 2.686 149 V HA 0.436 4.556 4.120 0.000 0.000 0.295 149 V C 1.107 177.176 176.094 -0.041 0.000 1.057 149 V CA -0.397 61.880 62.300 -0.037 0.000 1.012 149 V CB 1.097 32.902 31.823 -0.029 0.000 1.006 149 V HN 0.901 nan 8.190 nan 0.000 0.477 150 V N -0.224 119.659 119.914 -0.053 0.000 3.359 150 V HA 0.501 4.621 4.120 0.000 0.000 0.270 150 V C 0.128 176.193 176.094 -0.049 0.000 1.583 150 V CA 0.138 62.408 62.300 -0.051 0.000 1.019 150 V CB 0.034 31.822 31.823 -0.059 0.000 0.831 150 V HN 0.848 nan 8.190 nan 0.000 0.426 151 E N 0.297 120.465 120.200 -0.053 0.000 2.366 151 E HA 0.761 5.111 4.350 0.000 0.000 0.278 151 E C -0.991 175.587 176.600 -0.037 0.000 0.923 151 E CA -0.177 56.197 56.400 -0.044 0.000 0.761 151 E CB 2.349 32.018 29.700 -0.052 0.000 1.231 151 E HN 0.489 nan 8.360 nan 0.000 0.443 152 A N 1.978 124.777 122.820 -0.036 0.000 2.301 152 A HA 0.761 5.081 4.320 0.000 0.000 0.312 152 A C 0.180 177.731 177.584 -0.055 0.000 1.182 152 A CA 0.314 52.320 52.037 -0.051 0.000 0.826 152 A CB 1.177 20.144 19.000 -0.055 0.000 1.134 152 A HN 0.637 nan 8.150 nan 0.000 0.501 153 G N 0.393 109.141 108.800 -0.087 0.000 3.247 153 G HA2 0.615 4.575 3.960 0.000 0.000 0.163 153 G HA3 0.615 4.575 3.960 0.000 0.000 0.163 153 G C 0.211 174.967 174.900 -0.241 0.000 1.206 153 G CA 0.579 45.623 45.100 -0.093 0.000 0.918 153 G HN 0.775 nan 8.290 nan 0.000 0.625 154 T N -1.159 113.216 114.554 -0.299 0.000 2.101 154 T HA 0.489 4.839 4.350 0.000 0.000 0.186 154 T C -1.107 173.128 174.700 -0.776 0.000 0.743 154 T CA -0.202 61.586 62.100 -0.520 0.000 1.232 154 T CB 0.597 69.366 68.868 -0.166 0.000 2.686 154 T HN 0.118 nan 8.240 nan 0.000 0.449 155 F N 1.752 121.762 119.950 0.100 0.000 2.710 155 F HA 0.460 4.987 4.527 0.000 0.000 0.345 155 F C 0.041 175.893 175.800 0.087 0.000 1.362 155 F CA -1.413 56.716 58.000 0.216 0.000 1.175 155 F CB 0.263 39.401 39.000 0.230 0.000 1.561 155 F HN 0.488 nan 8.300 nan 0.000 0.593 156 E N 2.195 122.431 120.200 0.061 0.000 3.622 156 E HA 0.029 4.379 4.350 0.000 0.000 0.240 156 E C 0.084 176.557 176.600 -0.213 0.000 0.889 156 E CA 0.435 56.734 56.400 -0.167 0.000 0.938 156 E CB 0.231 29.729 29.700 -0.337 0.000 0.871 156 E HN 0.549 nan 8.360 nan 0.000 0.576 157 A N 4.806 127.571 122.820 -0.093 0.000 3.056 157 A HA 0.487 4.807 4.320 0.000 0.000 0.328 157 A C -1.098 176.436 177.584 -0.085 0.000 1.233 157 A CA -0.198 51.807 52.037 -0.053 0.000 0.965 157 A CB 0.002 19.025 19.000 0.038 0.000 1.123 157 A HN 0.550 nan 8.150 nan 0.000 0.502 158 V N -1.740 118.084 119.914 -0.149 0.000 2.903 158 V HA 0.923 5.043 4.120 0.000 0.000 0.289 158 V C 0.032 176.046 176.094 -0.134 0.000 1.355 158 V CA -0.079 62.151 62.300 -0.115 0.000 0.953 158 V CB 0.792 32.551 31.823 -0.106 0.000 1.102 158 V HN 1.896 nan 8.190 nan 0.000 0.435 159 G N 2.496 111.243 108.800 -0.087 0.000 2.347 159 G HA2 0.254 4.214 3.960 0.000 0.000 0.224 159 G HA3 0.254 4.214 3.960 0.000 0.000 0.224 159 G C -1.057 173.821 174.900 -0.036 0.000 1.318 159 G CA -0.119 44.936 45.100 -0.075 0.000 1.016 159 G HN 1.025 nan 8.290 nan 0.000 0.469 160 E N -0.359 119.835 120.200 -0.011 0.000 2.374 160 E HA 0.459 4.809 4.350 0.000 0.000 0.260 160 E C -0.521 176.100 176.600 0.035 0.000 1.101 160 E CA -0.443 55.972 56.400 0.024 0.000 0.907 160 E CB 0.566 30.305 29.700 0.065 0.000 1.014 160 E HN 0.244 nan 8.360 nan 0.000 0.427 161 I N 2.835 123.432 120.570 0.045 0.000 2.439 161 I HA 0.181 4.351 4.170 0.000 0.000 0.283 161 I C -0.240 175.911 176.117 0.057 0.000 1.023 161 I CA -0.294 61.032 61.300 0.044 0.000 1.100 161 I CB 0.864 38.882 38.000 0.029 0.000 1.238 161 I HN 0.325 nan 8.210 nan 0.000 0.445 162 S N 4.099 119.831 115.700 0.053 0.000 2.758 162 S HA 0.754 5.224 4.470 0.000 0.000 0.292 162 S C 0.262 174.882 174.600 0.033 0.000 1.131 162 S CA -0.574 57.654 58.200 0.046 0.000 0.997 162 S CB 1.679 64.903 63.200 0.041 0.000 1.111 162 S HN 0.636 nan 8.310 nan 0.000 0.552 163 T N 1.092 115.661 114.554 0.024 0.000 2.918 163 T HA 0.557 4.907 4.350 0.000 0.000 0.286 163 T C -0.945 173.762 174.700 0.011 0.000 1.026 163 T CA -0.675 61.435 62.100 0.016 0.000 1.031 163 T CB 1.047 69.922 68.868 0.012 0.000 1.046 163 T HN 0.287 nan 8.240 nan 0.000 0.479 164 L N 2.451 123.679 121.223 0.008 0.000 2.272 164 L HA 0.533 4.873 4.340 0.000 0.000 0.284 164 L C 1.187 178.056 176.870 -0.002 0.000 1.045 164 L CA -0.698 54.144 54.840 0.003 0.000 0.842 164 L CB 0.606 42.667 42.059 0.004 0.000 1.224 164 L HN 0.627 nan 8.230 nan 0.000 0.430 165 R N 3.319 123.815 120.500 -0.006 0.000 2.061 165 R HA 0.070 4.410 4.340 0.000 0.000 0.230 165 R C -0.099 176.195 176.300 -0.011 0.000 1.140 165 R CA 1.898 57.992 56.100 -0.009 0.000 0.940 165 R CB 0.134 30.426 30.300 -0.013 0.000 0.839 165 R HN 0.789 nan 8.270 nan 0.000 0.429 166 E N -1.169 119.023 120.200 -0.014 0.000 2.390 166 E HA 0.236 4.586 4.350 0.000 0.000 0.280 166 E C -0.879 175.709 176.600 -0.019 0.000 0.992 166 E CA -0.842 55.549 56.400 -0.016 0.000 0.790 166 E CB 0.989 30.679 29.700 -0.017 0.000 1.248 166 E HN 0.012 nan 8.360 nan 0.000 0.447 167 I N 0.634 121.192 120.570 -0.020 0.000 3.378 167 I HA 0.223 4.393 4.170 0.000 0.000 0.284 167 I C 0.418 176.519 176.117 -0.027 0.000 1.157 167 I CA -0.601 60.685 61.300 -0.022 0.000 1.193 167 I CB 0.021 38.008 38.000 -0.023 0.000 1.461 167 I HN 0.422 nan 8.210 nan 0.000 0.674 168 L N 0.868 122.073 121.223 -0.030 0.000 2.322 168 L HA 0.445 4.785 4.340 0.000 0.000 0.269 168 L C 1.358 178.212 176.870 -0.027 0.000 1.012 168 L CA -0.707 54.112 54.840 -0.035 0.000 0.815 168 L CB 1.821 43.849 42.059 -0.051 0.000 1.295 168 L HN 0.902 nan 8.230 nan 0.000 0.438 169 A N 2.123 124.926 122.820 -0.028 0.000 1.827 169 A HA -0.295 4.025 4.320 0.000 0.000 0.262 169 A C 0.899 178.475 177.584 -0.012 0.000 2.408 169 A CA 2.650 54.675 52.037 -0.020 0.000 0.827 169 A CB -0.993 17.994 19.000 -0.022 0.000 0.840 169 A HN 0.876 nan 8.150 nan 0.000 0.513 170 D N -1.456 118.944 120.400 0.000 0.000 3.058 170 D HA 0.374 5.014 4.640 0.000 0.000 0.272 170 D C 0.829 177.133 176.300 0.005 0.000 1.350 170 D CA 0.379 54.393 54.000 0.023 0.000 0.863 170 D CB -0.945 39.899 40.800 0.073 0.000 1.064 170 D HN 1.008 nan 8.370 nan 0.000 0.488 171 G N 1.254 110.030 108.800 -0.040 0.000 2.471 171 G HA2 -0.309 3.651 3.960 0.000 0.000 0.301 171 G HA3 -0.309 3.651 3.960 0.000 0.000 0.301 171 G C 0.517 175.308 174.900 -0.182 0.000 0.902 171 G CA 0.621 45.662 45.100 -0.098 0.000 1.002 171 G HN 0.586 nan 8.290 nan 0.000 0.509 172 H N -1.375 117.709 119.070 0.022 0.000 3.794 172 H HA 0.188 4.744 4.556 0.000 0.000 0.258 172 H C 1.426 176.782 175.328 0.047 0.000 1.120 172 H CA 0.548 56.641 56.048 0.076 0.000 1.166 172 H CB 0.973 30.812 29.762 0.128 0.000 1.517 172 H HN 0.562 nan 8.280 nan 0.000 0.615 173 R N -0.095 120.447 120.500 0.070 0.000 2.836 173 R HA 0.777 5.117 4.340 0.000 0.000 0.269 173 R C -1.211 175.059 176.300 -0.050 0.000 1.010 173 R CA -0.860 55.206 56.100 -0.056 0.000 0.930 173 R CB 2.797 32.974 30.300 -0.205 0.000 1.218 173 R HN 0.070 nan 8.270 nan 0.000 0.473 174 A N 1.382 124.161 122.820 -0.068 0.000 2.520 174 A HA 0.483 4.803 4.320 0.000 0.000 0.298 174 A C -1.641 175.912 177.584 -0.052 0.000 1.051 174 A CA -0.673 51.337 52.037 -0.046 0.000 0.690 174 A CB 1.509 20.497 19.000 -0.020 0.000 1.281 174 A HN 0.531 nan 8.150 nan 0.000 0.402 175 L N 2.600 123.797 121.223 -0.043 0.000 2.369 175 L HA 0.506 4.846 4.340 0.000 0.000 0.279 175 L C 0.088 176.945 176.870 -0.022 0.000 1.108 175 L CA 0.337 55.155 54.840 -0.036 0.000 0.852 175 L CB 0.879 42.918 42.059 -0.033 0.000 1.169 175 L HN 0.774 nan 8.230 nan 0.000 0.452 176 V N 3.266 123.170 119.914 -0.016 0.000 2.960 176 V HA 0.838 4.958 4.120 0.000 0.000 0.315 176 V C -0.473 175.616 176.094 -0.009 0.000 1.087 176 V CA -0.849 61.448 62.300 -0.005 0.000 0.982 176 V CB 1.906 33.734 31.823 0.009 0.000 1.039 176 V HN 0.489 nan 8.190 nan 0.000 0.437 177 V N 0.206 120.117 119.914 -0.005 0.000 2.513 177 V HA 0.982 5.102 4.120 0.000 0.000 0.299 177 V C 0.669 176.759 176.094 -0.008 0.000 1.035 177 V CA 0.429 62.721 62.300 -0.014 0.000 0.889 177 V CB 0.594 32.408 31.823 -0.015 0.000 0.988 177 V HN 1.351 nan 8.190 nan 0.000 0.440 178 G N 2.611 111.391 108.800 -0.033 0.000 2.546 178 G HA2 0.307 4.267 3.960 0.000 0.000 0.239 178 G HA3 0.307 4.267 3.960 0.000 0.000 0.239 178 G C 0.540 175.427 174.900 -0.022 0.000 1.476 178 G CA 0.402 45.483 45.100 -0.031 0.000 1.064 178 G HN 1.181 nan 8.290 nan 0.000 0.561 179 H N -1.156 117.917 119.070 0.006 0.000 2.329 179 H HA 0.498 5.054 4.556 0.000 0.000 0.306 179 H C 1.462 176.792 175.328 0.003 0.000 1.062 179 H CA 0.513 56.563 56.048 0.004 0.000 1.364 179 H CB -0.567 29.197 29.762 0.003 0.000 1.409 179 H HN 0.526 nan 8.280 nan 0.000 0.519 180 A N 1.129 123.667 122.820 -0.469 0.000 2.407 180 A HA 0.084 4.404 4.320 0.000 0.000 0.248 180 A C -0.335 177.143 177.584 -0.177 0.000 1.082 180 A CA -0.185 51.711 52.037 -0.236 0.000 0.785 180 A CB 0.040 18.864 19.000 -0.293 0.000 1.020 180 A HN 0.502 nan 8.150 nan 0.000 0.489 181 D N 1.475 121.824 120.400 -0.086 0.000 2.911 181 D HA 0.185 4.825 4.640 0.000 0.000 0.233 181 D C 0.107 176.367 176.300 -0.066 0.000 1.134 181 D CA 0.584 54.548 54.000 -0.060 0.000 1.011 181 D CB -0.328 40.453 40.800 -0.032 0.000 1.174 181 D HN 0.706 nan 8.370 nan 0.000 0.440 182 E N -0.581 119.562 120.200 -0.096 0.000 2.231 182 E HA 0.444 4.794 4.350 0.000 0.000 0.277 182 E C -0.329 176.236 176.600 -0.058 0.000 0.999 182 E CA -0.852 55.503 56.400 -0.076 0.000 0.827 182 E CB 1.512 31.158 29.700 -0.091 0.000 1.101 182 E HN 0.036 nan 8.360 nan 0.000 0.393 183 E N 2.030 122.205 120.200 -0.042 0.000 2.191 183 E HA 0.420 4.770 4.350 0.000 0.000 0.278 183 E C -0.577 176.005 176.600 -0.030 0.000 0.972 183 E CA -0.746 55.634 56.400 -0.033 0.000 0.804 183 E CB 1.534 31.216 29.700 -0.030 0.000 1.110 183 E HN 0.333 nan 8.360 nan 0.000 0.394 184 R N 1.227 121.712 120.500 -0.026 0.000 2.795 184 R HA 0.520 4.860 4.340 0.000 0.000 0.275 184 R C -1.359 174.921 176.300 -0.034 0.000 0.981 184 R CA -0.879 55.208 56.100 -0.022 0.000 0.917 184 R CB 2.232 32.528 30.300 -0.006 0.000 1.202 184 R HN 0.242 nan 8.270 nan 0.000 0.469 185 V N 3.522 123.406 119.914 -0.050 0.000 2.357 185 V HA 0.398 4.518 4.120 0.000 0.000 0.284 185 V C -0.553 175.479 176.094 -0.103 0.000 1.018 185 V CA -0.448 61.797 62.300 -0.092 0.000 0.841 185 V CB 1.707 33.453 31.823 -0.128 0.000 0.991 185 V HN 0.436 nan 8.190 nan 0.000 0.437 186 V N 4.003 123.860 119.914 -0.094 0.000 2.864 186 V HA 0.605 4.725 4.120 0.000 0.000 0.314 186 V C -0.696 175.333 176.094 -0.108 0.000 1.073 186 V CA -1.119 61.152 62.300 -0.048 0.000 0.956 186 V CB 1.936 33.771 31.823 0.020 0.000 1.023 186 V HN 0.855 nan 8.190 nan 0.000 0.435 187 W N 1.716 122.813 121.300 -0.339 0.000 2.298 187 W HA 0.779 5.439 4.660 -0.000 0.000 0.358 187 W C -0.672 175.651 176.519 -0.327 0.000 1.241 187 W CA -0.875 56.215 57.345 -0.425 0.000 1.385 187 W CB 0.087 29.064 29.460 -0.805 0.000 1.225 187 W HN 0.255 nan 8.180 nan 0.000 0.654 188 L N 1.958 123.254 121.223 0.121 0.000 2.334 188 L HA 0.727 5.067 4.340 0.000 0.000 0.276 188 L C 0.358 177.343 176.870 0.191 0.000 1.014 188 L CA -0.954 53.952 54.840 0.109 0.000 0.815 188 L CB 1.058 43.160 42.059 0.072 0.000 1.268 188 L HN 0.546 nan 8.230 nan 0.000 0.428 189 A N 0.927 123.810 122.820 0.104 0.000 2.293 189 A HA 0.416 4.736 4.320 0.000 0.000 0.302 189 A C 0.598 178.139 177.584 -0.073 0.000 1.119 189 A CA -0.450 51.601 52.037 0.024 0.000 0.823 189 A CB 0.344 19.202 19.000 -0.236 0.000 1.097 189 A HN 0.840 nan 8.150 nan 0.000 0.491 190 D N 1.183 121.569 120.400 -0.024 0.000 2.421 190 D HA -0.166 4.474 4.640 0.000 0.000 0.195 190 D C -1.132 175.119 176.300 -0.081 0.000 1.022 190 D CA 2.395 56.388 54.000 -0.013 0.000 0.871 190 D CB -1.565 39.260 40.800 0.042 0.000 1.026 190 D HN 0.422 nan 8.370 nan 0.000 0.462 191 P HA -0.072 nan 4.420 nan 0.000 0.303 191 P C 0.433 177.654 177.300 -0.131 0.000 1.438 191 P CA 0.801 63.805 63.100 -0.160 0.000 0.737 191 P CB -0.483 31.046 31.700 -0.286 0.000 1.402 192 L N -2.269 118.896 121.223 -0.096 0.000 2.766 192 L HA 0.207 4.547 4.340 0.000 0.000 0.241 192 L C 1.179 178.024 176.870 -0.042 0.000 1.080 192 L CA 0.143 54.945 54.840 -0.063 0.000 0.909 192 L CB 0.011 42.037 42.059 -0.054 0.000 1.277 192 L HN -0.102 nan 8.230 nan 0.000 0.510 193 I N -1.911 118.637 120.570 -0.037 0.000 3.531 193 I HA 0.546 4.716 4.170 0.000 0.000 0.341 193 I C 0.453 176.552 176.117 -0.029 0.000 1.550 193 I CA -0.651 60.625 61.300 -0.039 0.000 1.087 193 I CB 0.240 38.203 38.000 -0.063 0.000 1.408 193 I HN -0.090 nan 8.210 nan 0.000 0.484 194 A N 0.779 123.586 122.820 -0.022 0.000 2.354 194 A HA 0.487 4.807 4.320 0.000 0.000 0.269 194 A C 1.240 178.816 177.584 -0.013 0.000 1.109 194 A CA -0.315 51.715 52.037 -0.011 0.000 0.800 194 A CB 0.580 19.577 19.000 -0.004 0.000 1.045 194 A HN 0.381 nan 8.150 nan 0.000 0.489 195 E N 1.338 121.532 120.200 -0.009 0.000 2.077 195 E HA -0.158 4.192 4.350 0.000 0.000 0.193 195 E C 0.687 177.282 176.600 -0.008 0.000 0.989 195 E CA 1.390 57.784 56.400 -0.011 0.000 0.800 195 E CB -0.238 29.457 29.700 -0.007 0.000 0.746 195 E HN 0.866 nan 8.360 nan 0.000 0.452 196 D N 0.671 121.069 120.400 -0.005 0.000 2.403 196 D HA -0.101 4.539 4.640 0.000 0.000 0.260 196 D C 0.210 176.507 176.300 -0.005 0.000 1.243 196 D CA 0.208 54.207 54.000 -0.003 0.000 0.918 196 D CB -0.532 40.269 40.800 0.001 0.000 0.939 196 D HN 0.120 nan 8.370 nan 0.000 0.507 197 L N 0.825 122.043 121.223 -0.009 0.000 2.287 197 L HA 0.341 4.681 4.340 0.000 0.000 0.287 197 L C -2.209 174.655 176.870 -0.009 0.000 1.022 197 L CA -2.035 52.799 54.840 -0.010 0.000 0.814 197 L CB 1.799 43.849 42.059 -0.015 0.000 1.217 197 L HN -0.273 nan 8.230 nan 0.000 0.420 198 P HA 0.033 nan 4.420 nan 0.000 0.272 198 P C -0.135 177.161 177.300 -0.007 0.000 1.230 198 P CA -0.268 62.828 63.100 -0.006 0.000 0.788 198 P CB 0.848 32.545 31.700 -0.004 0.000 0.949 199 D N 0.737 121.133 120.400 -0.007 0.000 2.349 199 D HA 0.010 4.650 4.640 0.000 0.000 0.215 199 D C 1.228 177.525 176.300 -0.005 0.000 1.016 199 D CA 0.706 54.702 54.000 -0.007 0.000 0.870 199 D CB -0.181 40.615 40.800 -0.007 0.000 0.917 199 D HN 0.672 nan 8.370 nan 0.000 0.524 200 G N 1.760 110.557 108.800 -0.004 0.000 2.296 200 G HA2 -0.325 3.635 3.960 0.000 0.000 0.282 200 G HA3 -0.325 3.635 3.960 0.000 0.000 0.282 200 G C 0.669 175.567 174.900 -0.003 0.000 1.014 200 G CA 0.729 45.827 45.100 -0.003 0.000 0.812 200 G HN 0.422 nan 8.290 nan 0.000 0.508 201 L N -3.040 118.181 121.223 -0.003 0.000 3.533 201 L HA -0.223 4.117 4.340 0.000 0.000 0.330 201 L C -0.647 176.221 176.870 -0.003 0.000 1.150 201 L CA 1.073 55.912 54.840 -0.003 0.000 1.275 201 L CB -0.872 41.185 42.059 -0.002 0.000 1.288 201 L HN 0.350 nan 8.230 nan 0.000 0.535 202 P HA 0.157 nan 4.420 nan 0.000 0.337 202 P C -0.340 176.959 177.300 -0.002 0.000 1.340 202 P CA -0.140 62.959 63.100 -0.002 0.000 0.764 202 P CB 0.306 32.005 31.700 -0.002 0.000 1.718 203 E N -1.322 118.877 120.200 -0.002 0.000 2.583 203 E HA 0.217 4.567 4.350 0.000 0.000 0.213 203 E C 1.240 177.839 176.600 -0.001 0.000 0.989 203 E CA -0.104 56.296 56.400 -0.001 0.000 0.991 203 E CB 0.194 29.894 29.700 -0.001 0.000 1.040 203 E HN 0.271 nan 8.360 nan 0.000 0.481 204 A N 0.885 123.705 122.820 -0.001 0.000 2.067 204 A HA -0.020 4.300 4.320 0.000 0.000 0.219 204 A C 0.985 178.568 177.584 -0.001 0.000 1.158 204 A CA 0.707 52.744 52.037 -0.001 0.000 0.661 204 A CB 0.192 19.191 19.000 -0.001 0.000 0.801 204 A HN 0.096 nan 8.150 nan 0.000 0.452 205 L N 0.478 121.701 121.223 -0.001 0.000 2.333 205 L HA 0.457 4.797 4.340 0.000 0.000 0.280 205 L C -1.112 175.757 176.870 -0.000 0.000 1.004 205 L CA -0.278 54.562 54.840 -0.000 0.000 0.820 205 L CB 1.527 43.586 42.059 -0.000 0.000 1.247 205 L HN 0.222 nan 8.230 nan 0.000 0.416 206 N N 2.294 120.994 118.700 0.000 0.000 2.328 206 N HA 0.516 5.256 4.740 0.000 0.000 0.299 206 N C -1.517 173.994 175.510 0.001 0.000 1.179 206 N CA -0.190 52.860 53.050 0.000 0.000 0.793 206 N CB 2.083 40.570 38.487 0.000 0.000 1.366 206 N HN 0.526 nan 8.380 nan 0.000 0.493 207 D N 0.613 121.013 120.400 0.001 0.000 3.298 207 D HA -0.028 4.612 4.640 0.000 0.000 0.140 207 D C -1.459 174.842 176.300 0.001 0.000 0.891 207 D CA -0.201 53.799 54.000 0.001 0.000 1.772 207 D CB -0.611 40.190 40.800 0.001 0.000 0.770 207 D HN 0.440 nan 8.370 nan 0.000 0.788 208 D N 0.830 121.231 120.400 0.002 0.000 2.440 208 D HA 0.084 4.724 4.640 0.000 0.000 0.216 208 D C 1.838 178.139 176.300 0.002 0.000 1.150 208 D CA 0.824 54.825 54.000 0.001 0.000 0.832 208 D CB 0.322 41.123 40.800 0.001 0.000 0.992 208 D HN 0.499 nan 8.370 nan 0.000 0.502 209 T N -0.961 113.594 114.554 0.003 0.000 3.093 209 T HA -0.172 4.178 4.350 0.000 0.000 0.270 209 T C 0.774 175.476 174.700 0.004 0.000 1.170 209 T CA 0.370 62.472 62.100 0.004 0.000 1.072 209 T CB -0.363 68.507 68.868 0.004 0.000 0.863 209 T HN 0.194 nan 8.240 nan 0.000 0.562 210 R N 0.828 121.329 120.500 0.003 0.000 2.562 210 R HA 0.572 4.912 4.340 0.000 0.000 0.298 210 R C -3.046 173.254 176.300 0.000 0.000 0.961 210 R CA -2.602 53.500 56.100 0.002 0.000 0.881 210 R CB 0.139 30.440 30.300 0.002 0.000 1.159 210 R HN 0.029 nan 8.270 nan 0.000 0.450 211 P HA -0.114 nan 4.420 nan 0.000 0.264 211 P C -0.592 176.705 177.300 -0.006 0.000 1.173 211 P CA 0.436 63.533 63.100 -0.004 0.000 0.761 211 P CB 0.442 32.140 31.700 -0.004 0.000 0.794 212 R N 0.221 120.716 120.500 -0.010 0.000 2.907 212 R HA 0.518 4.858 4.340 0.000 0.000 0.266 212 R C -1.048 175.244 176.300 -0.014 0.000 1.031 212 R CA -1.159 54.935 56.100 -0.010 0.000 0.904 212 R CB 0.945 31.241 30.300 -0.007 0.000 1.358 212 R HN 0.050 nan 8.270 nan 0.000 0.438 213 K N 0.468 120.860 120.400 -0.013 0.000 2.185 213 K HA 0.308 4.628 4.320 0.000 0.000 0.271 213 K C -0.665 175.927 176.600 -0.014 0.000 1.013 213 K CA -0.594 55.684 56.287 -0.016 0.000 0.943 213 K CB 0.756 33.246 32.500 -0.016 0.000 0.998 213 K HN 0.285 nan 8.250 nan 0.000 0.468 214 L N 3.627 124.841 121.223 -0.016 0.000 2.363 214 L HA 0.221 4.561 4.340 0.000 0.000 0.286 214 L C 0.442 177.306 176.870 -0.011 0.000 1.106 214 L CA 0.155 54.988 54.840 -0.012 0.000 0.859 214 L CB 0.130 42.181 42.059 -0.013 0.000 1.223 214 L HN 0.339 nan 8.230 nan 0.000 0.446 215 R N 4.658 125.153 120.500 -0.008 0.000 2.438 215 R HA 0.312 4.652 4.340 0.000 0.000 0.287 215 R C -2.281 174.016 176.300 -0.006 0.000 1.077 215 R CA -1.435 54.661 56.100 -0.007 0.000 1.034 215 R CB 0.677 30.974 30.300 -0.006 0.000 0.993 215 R HN 0.245 nan 8.270 nan 0.000 0.459 216 P HA 0.137 nan 4.420 nan 0.000 0.271 216 P C -0.262 177.035 177.300 -0.004 0.000 1.233 216 P CA 0.414 63.511 63.100 -0.006 0.000 0.764 216 P CB 1.132 32.827 31.700 -0.008 0.000 0.825 217 G N 1.619 110.418 108.800 -0.002 0.000 2.145 217 G HA2 -0.128 3.832 3.960 0.000 0.000 0.145 217 G HA3 -0.128 3.832 3.960 0.000 0.000 0.145 217 G C -0.385 174.517 174.900 0.002 0.000 1.017 217 G CA -0.591 44.509 45.100 -0.000 0.000 0.682 217 G HN 0.452 nan 8.290 nan 0.000 0.504 218 D N 0.515 120.917 120.400 0.003 0.000 2.326 218 D HA 0.688 5.328 4.640 0.000 0.000 0.251 218 D C 0.429 176.735 176.300 0.010 0.000 1.023 218 D CA 0.226 54.229 54.000 0.005 0.000 0.966 218 D CB 1.436 42.238 40.800 0.003 0.000 1.156 218 D HN 0.279 nan 8.370 nan 0.000 0.494 219 S N 0.596 116.303 115.700 0.012 0.000 2.433 219 S HA 0.692 5.162 4.470 0.000 0.000 0.310 219 S C -0.134 174.479 174.600 0.022 0.000 1.097 219 S CA -0.922 57.289 58.200 0.018 0.000 1.103 219 S CB 0.286 63.497 63.200 0.017 0.000 0.992 219 S HN 0.445 nan 8.310 nan 0.000 0.469 220 L N 1.087 122.329 121.223 0.030 0.000 2.279 220 L HA 0.853 5.193 4.340 0.000 0.000 0.262 220 L C -0.983 175.923 176.870 0.061 0.000 1.019 220 L CA -1.410 53.455 54.840 0.043 0.000 0.823 220 L CB 1.557 43.641 42.059 0.042 0.000 1.358 220 L HN 0.681 nan 8.230 nan 0.000 0.432 221 L N 2.719 123.993 121.223 0.085 0.000 2.307 221 L HA 0.849 5.189 4.340 0.000 0.000 0.284 221 L C -0.884 176.080 176.870 0.157 0.000 1.023 221 L CA -0.606 54.288 54.840 0.091 0.000 0.810 221 L CB 1.722 43.822 42.059 0.068 0.000 1.231 221 L HN 0.724 nan 8.230 nan 0.000 0.423 222 V N 3.261 123.247 119.914 0.120 0.000 3.007 222 V HA 0.524 4.644 4.120 0.000 0.000 0.311 222 V C -1.571 174.580 176.094 0.094 0.000 1.120 222 V CA -0.558 61.845 62.300 0.173 0.000 0.980 222 V CB 2.207 34.113 31.823 0.139 0.000 1.033 222 V HN 0.877 nan 8.190 nan 0.000 0.429 223 D N 3.362 123.841 120.400 0.132 0.000 2.514 223 D HA 0.221 4.861 4.640 0.000 0.000 0.267 223 D C 1.384 177.704 176.300 0.034 0.000 1.165 223 D CA 0.577 54.591 54.000 0.024 0.000 0.958 223 D CB 1.082 41.858 40.800 -0.040 0.000 0.992 223 D HN 0.939 nan 8.370 nan 0.000 0.506 224 T N 0.905 115.485 114.554 0.044 0.000 2.578 224 T HA -0.333 4.017 4.350 0.000 0.000 0.252 224 T C 1.787 176.509 174.700 0.037 0.000 1.192 224 T CA 1.013 63.143 62.100 0.051 0.000 1.143 224 T CB -0.153 68.747 68.868 0.054 0.000 0.848 224 T HN 0.264 nan 8.240 nan 0.000 0.450 225 K N 1.857 122.256 120.400 -0.002 0.000 2.032 225 K HA -0.001 4.319 4.320 0.000 0.000 0.209 225 K C 2.870 179.389 176.600 -0.135 0.000 1.048 225 K CA 1.540 57.830 56.287 0.005 0.000 0.927 225 K CB -0.965 31.545 32.500 0.017 0.000 0.712 225 K HN 0.566 nan 8.250 nan 0.000 0.441 226 A N -0.096 122.468 122.820 -0.426 0.000 1.835 226 A HA -0.034 4.286 4.320 0.000 0.000 0.215 226 A C 1.919 179.541 177.584 0.063 0.000 1.199 226 A CA 2.820 54.416 52.037 -0.736 0.000 0.615 226 A CB -0.595 18.144 19.000 -0.434 0.000 0.838 226 A HN 0.469 nan 8.150 nan 0.000 0.444 227 G N -4.182 104.725 108.800 0.179 0.000 2.624 227 G HA2 -0.096 3.864 3.960 0.000 0.000 0.190 227 G HA3 -0.096 3.864 3.960 0.000 0.000 0.190 227 G C 0.100 175.153 174.900 0.256 0.000 1.008 227 G CA 0.042 45.305 45.100 0.273 0.000 0.731 227 G HN 0.401 nan 8.290 nan 0.000 0.478 228 Y N 1.592 122.032 120.300 0.233 0.000 2.354 228 Y HA 0.670 5.220 4.550 0.000 0.000 0.322 228 Y C 0.783 176.800 175.900 0.195 0.000 1.253 228 Y CA 0.310 58.500 58.100 0.150 0.000 1.272 228 Y CB 1.682 40.086 38.460 -0.094 0.000 1.255 228 Y HN 0.410 nan 8.280 nan 0.000 0.500 229 A N 1.714 124.665 122.820 0.219 0.000 2.330 229 A HA 0.627 4.947 4.320 0.000 0.000 0.329 229 A C -0.737 176.919 177.584 0.121 0.000 1.135 229 A CA -0.442 51.744 52.037 0.249 0.000 0.817 229 A CB 0.453 19.533 19.000 0.133 0.000 1.269 229 A HN 0.843 nan 8.150 nan 0.000 0.469 230 F N -0.357 119.622 119.950 0.048 0.000 2.711 230 F HA 0.259 4.786 4.527 0.000 0.000 0.296 230 F C 0.941 176.677 175.800 -0.107 0.000 1.096 230 F CA 0.894 58.888 58.000 -0.010 0.000 1.280 230 F CB 0.760 39.792 39.000 0.054 0.000 1.060 230 F HN 0.804 nan 8.300 nan 0.000 0.608 231 E N -0.617 119.639 120.200 0.094 0.000 2.393 231 E HA 0.214 4.564 4.350 0.000 0.000 0.278 231 E C -1.275 175.339 176.600 0.023 0.000 1.171 231 E CA -1.004 55.403 56.400 0.013 0.000 0.904 231 E CB 1.094 30.803 29.700 0.015 0.000 1.309 231 E HN -0.070 nan 8.360 nan 0.000 0.423 232 R N 0.686 121.188 120.500 0.004 0.000 2.531 232 R HA 0.445 4.785 4.340 0.000 0.000 0.273 232 R C -0.583 175.725 176.300 0.014 0.000 1.070 232 R CA -0.410 55.695 56.100 0.007 0.000 1.112 232 R CB 0.649 30.948 30.300 -0.002 0.000 1.049 232 R HN 0.415 nan 8.270 nan 0.000 0.508 233 I N 5.513 126.091 120.570 0.014 0.000 2.468 233 I HA 0.247 4.417 4.170 0.000 0.000 0.284 233 I C -2.156 173.967 176.117 0.009 0.000 1.038 233 I CA -3.064 58.244 61.300 0.013 0.000 1.083 233 I CB 1.554 39.563 38.000 0.015 0.000 1.223 233 I HN 0.543 nan 8.210 nan 0.000 0.443 234 P HA 0.001 nan 4.420 nan 0.000 0.252 234 P C -0.013 177.290 177.300 0.006 0.000 1.183 234 P CA -0.167 62.936 63.100 0.006 0.000 0.973 234 P CB 0.119 31.822 31.700 0.005 0.000 0.990 235 L N 5.263 126.490 121.223 0.006 0.000 2.467 235 L HA 0.206 4.546 4.340 0.000 0.000 0.270 235 L C -0.775 176.097 176.870 0.004 0.000 1.205 235 L CA 0.154 54.998 54.840 0.005 0.000 0.828 235 L CB 0.773 42.836 42.059 0.006 0.000 1.101 235 L HN 0.056 nan 8.230 nan 0.000 0.479 236 V N 4.433 124.349 119.914 0.004 0.000 2.462 236 V HA 0.460 4.580 4.120 0.000 0.000 0.288 236 V C -1.851 174.245 176.094 0.003 0.000 1.020 236 V CA -0.946 61.356 62.300 0.003 0.000 0.857 236 V CB 0.822 32.646 31.823 0.002 0.000 1.013 236 V HN 0.919 nan 8.190 nan 0.000 0.431 237 P HA 0.000 nan 4.420 nan 0.000 0.216 237 P CA 0.000 63.102 63.100 0.003 0.000 0.800 237 P CB 0.000 31.702 31.700 0.003 0.000 0.726