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 2v3k_1_A DATA FIRST_RESID 25 DATA SEQUENCE PQAPPVLTSK DKITKRXIVV LAXASLETHK IXXXXXXXXX YVLLNCDDHQ DATA SEQUENCE GLLKKXGRDI SEARPDITHQ CLLTLLDSPI NKAGKLQVYI QTSRGILIEV DATA SEQUENCE NPTVRIPRTF KRFSGLXVQL LHKLSIRSVN SEEKLLKVIK NPITDHLPTK DATA SEQUENCE CRKVTLSFDA PVIRVQDYIE KLDDDESICV FVGAXARGKD NFADEYVDEK DATA SEQUENCE VGLSNYPLSA SVACSKFCHG AEDAWNI 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 25 P HA 0.000 nan 4.420 nan 0.000 0.216 25 P C 0.000 177.298 177.300 -0.003 0.000 1.155 25 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 25 P CB 0.000 31.694 31.700 -0.010 0.000 0.726 26 Q N 0.756 120.556 119.800 -0.001 0.000 2.515 26 Q HA 0.106 4.442 4.340 -0.007 0.000 0.215 26 Q C 0.508 176.508 176.000 0.000 0.000 0.983 26 Q CA 1.123 56.926 55.803 0.000 0.000 0.905 26 Q CB 0.236 28.974 28.738 0.001 0.000 0.961 26 Q HN 0.555 nan 8.270 nan 0.000 0.503 27 A N 2.009 124.828 122.820 -0.002 0.000 3.127 27 A HA 0.388 4.703 4.320 -0.007 0.000 0.319 27 A C -2.418 175.163 177.584 -0.005 0.000 1.104 27 A CA -1.142 50.893 52.037 -0.002 0.000 0.802 27 A CB 0.481 19.479 19.000 -0.003 0.000 1.193 27 A HN -0.068 nan 8.150 nan 0.000 0.479 28 P HA 0.405 nan 4.420 nan 0.000 0.276 28 P C -2.549 174.747 177.300 -0.007 0.000 1.235 28 P CA -0.776 62.320 63.100 -0.007 0.000 0.772 28 P CB 0.341 32.037 31.700 -0.006 0.000 0.871 29 P HA 0.040 nan 4.420 nan 0.000 0.269 29 P C -0.321 176.974 177.300 -0.008 0.000 1.209 29 P CA -0.046 63.050 63.100 -0.008 0.000 0.776 29 P CB 0.440 32.135 31.700 -0.008 0.000 0.876 30 V N 3.944 123.853 119.914 -0.008 0.000 2.508 30 V HA 0.049 4.165 4.120 -0.007 0.000 0.281 30 V C 0.954 177.041 176.094 -0.012 0.000 1.041 30 V CA -0.320 61.973 62.300 -0.011 0.000 1.016 30 V CB 0.243 32.057 31.823 -0.014 0.000 0.984 30 V HN 0.368 nan 8.190 nan 0.000 0.478 31 L N 5.867 127.082 121.223 -0.012 0.000 2.367 31 L HA 0.479 4.815 4.340 -0.007 0.000 0.275 31 L C 0.633 177.492 176.870 -0.018 0.000 1.129 31 L CA 0.333 55.169 54.840 -0.007 0.000 0.839 31 L CB 1.014 43.074 42.059 0.002 0.000 1.133 31 L HN 0.915 nan 8.230 nan 0.000 0.453 32 T N -2.447 112.107 114.554 0.001 0.000 2.841 32 T HA 0.223 4.569 4.350 -0.007 0.000 0.296 32 T C 0.849 175.585 174.700 0.061 0.000 1.166 32 T CA -0.153 61.948 62.100 0.001 0.000 1.007 32 T CB 1.524 70.392 68.868 -0.000 0.000 1.253 32 T HN 0.509 nan 8.240 nan 0.000 0.511 33 S N 0.132 115.897 115.700 0.109 0.000 2.465 33 S HA -0.106 4.359 4.470 -0.007 0.000 0.241 33 S C 1.449 176.133 174.600 0.140 0.000 1.000 33 S CA 0.656 58.978 58.200 0.204 0.000 0.964 33 S CB -0.639 62.748 63.200 0.311 0.000 0.763 33 S HN 0.692 nan 8.310 nan 0.000 0.512 34 K N 1.547 122.002 120.400 0.092 0.000 2.296 34 K HA 0.163 4.479 4.320 -0.007 0.000 0.200 34 K C 0.457 177.085 176.600 0.048 0.000 1.048 34 K CA 0.600 56.926 56.287 0.065 0.000 0.966 34 K CB -0.297 32.230 32.500 0.046 0.000 0.754 34 K HN 0.410 nan 8.250 nan 0.000 0.466 35 D N 0.680 121.108 120.400 0.046 0.000 2.347 35 D HA 0.058 4.694 4.640 -0.007 0.000 0.235 35 D C 0.045 176.370 176.300 0.043 0.000 1.149 35 D CA -0.021 54.000 54.000 0.034 0.000 0.850 35 D CB 0.779 41.593 40.800 0.024 0.000 1.061 35 D HN -0.217 nan 8.370 nan 0.000 0.487 36 K N 3.961 124.381 120.400 0.033 0.000 2.374 36 K HA 0.147 4.463 4.320 -0.007 0.000 0.196 36 K C 0.914 177.529 176.600 0.025 0.000 1.023 36 K CA -0.039 56.268 56.287 0.033 0.000 1.103 36 K CB 0.982 33.496 32.500 0.023 0.000 0.848 36 K HN 0.517 nan 8.250 nan 0.000 0.528 37 I N 0.391 120.971 120.570 0.017 0.000 3.366 37 I HA -0.002 4.163 4.170 -0.007 0.000 0.267 37 I C 0.422 176.538 176.117 -0.002 0.000 1.149 37 I CA 0.460 61.764 61.300 0.007 0.000 1.436 37 I CB -0.785 37.215 38.000 -0.001 0.000 1.379 37 I HN -0.150 nan 8.210 nan 0.000 0.460 38 T N 4.137 118.686 114.554 -0.008 0.000 2.908 38 T HA -0.055 4.290 4.350 -0.007 0.000 0.301 38 T C 0.464 175.144 174.700 -0.034 0.000 1.019 38 T CA 0.149 62.230 62.100 -0.030 0.000 1.152 38 T CB 0.348 69.197 68.868 -0.031 0.000 0.966 38 T HN 0.136 nan 8.240 nan 0.000 0.540 39 K N 4.052 124.403 120.400 -0.081 0.000 2.379 39 K HA 0.209 4.525 4.320 -0.007 0.000 0.284 39 K C 0.507 177.023 176.600 -0.141 0.000 1.044 39 K CA -0.353 55.872 56.287 -0.102 0.000 0.974 39 K CB 0.372 32.761 32.500 -0.185 0.000 0.962 39 K HN 0.780 nan 8.250 nan 0.000 0.474 43 V N 5.844 125.728 119.914 -0.050 0.000 2.448 43 V HA 0.602 4.718 4.120 -0.007 0.000 0.295 43 V C -0.485 175.536 176.094 -0.122 0.000 1.025 43 V CA -0.794 61.430 62.300 -0.126 0.000 0.859 43 V CB 2.024 33.801 31.823 -0.077 0.000 0.988 43 V HN 0.413 nan 8.190 nan 0.000 0.431 44 V N 6.332 126.089 119.914 -0.262 0.000 2.370 44 V HA 0.423 4.538 4.120 -0.007 0.000 0.283 44 V C -0.099 175.939 176.094 -0.094 0.000 1.023 44 V CA -0.505 61.669 62.300 -0.210 0.000 0.857 44 V CB 1.600 33.104 31.823 -0.531 0.000 0.985 44 V HN 0.634 nan 8.190 nan 0.000 0.443 45 L N 5.278 126.478 121.223 -0.038 0.000 2.282 45 L HA 0.649 4.985 4.340 -0.007 0.000 0.287 45 L C 0.667 177.500 176.870 -0.061 0.000 1.075 45 L CA 0.063 54.872 54.840 -0.052 0.000 0.839 45 L CB 0.809 42.858 42.059 -0.017 0.000 1.219 45 L HN 0.788 nan 8.230 nan 0.000 0.434 49 S N 2.006 117.749 115.700 0.072 0.000 2.955 49 S HA 0.591 5.057 4.470 -0.007 0.000 0.294 49 S C -0.673 173.992 174.600 0.109 0.000 1.198 49 S CA -0.271 57.979 58.200 0.083 0.000 1.008 49 S CB -1.110 62.140 63.200 0.084 0.000 1.279 49 S HN 0.563 nan 8.310 nan 0.000 0.508 50 L N 4.389 125.658 121.223 0.078 0.000 2.454 50 L HA 0.548 4.883 4.340 -0.007 0.000 0.258 50 L C -0.333 176.550 176.870 0.022 0.000 1.025 50 L CA -0.265 54.608 54.840 0.055 0.000 0.901 50 L CB 1.308 43.382 42.059 0.025 0.000 1.210 50 L HN 0.550 nan 8.230 nan 0.000 0.457 51 E N 2.049 122.273 120.200 0.041 0.000 2.246 51 E HA 0.409 4.754 4.350 -0.007 0.000 0.266 51 E C -0.552 176.081 176.600 0.055 0.000 0.880 51 E CA -0.542 55.882 56.400 0.040 0.000 0.762 51 E CB 1.985 31.724 29.700 0.066 0.000 1.180 51 E HN 0.466 nan 8.360 nan 0.000 0.416 52 T N 1.247 115.825 114.554 0.041 0.000 2.909 52 T HA 0.384 4.730 4.350 -0.007 0.000 0.289 52 T C -0.461 174.392 174.700 0.255 0.000 1.005 52 T CA -0.468 61.701 62.100 0.115 0.000 1.084 52 T CB 1.127 70.006 68.868 0.018 0.000 0.975 52 T HN 0.564 nan 8.240 nan 0.000 0.509 53 H N 0.001 119.171 119.070 0.166 0.000 2.865 53 H HA 0.428 4.982 4.556 -0.004 0.000 0.362 53 H C -0.802 174.507 175.328 -0.033 0.000 1.114 53 H CA -0.744 55.350 56.048 0.076 0.000 1.208 53 H CB 1.633 31.359 29.762 -0.060 0.000 1.727 53 H HN 0.746 nan 8.280 nan 0.000 0.534 54 K N 5.348 125.437 120.400 -0.519 0.000 2.316 54 K HA 0.255 4.571 4.320 -0.007 0.000 0.289 54 K C -0.737 175.663 176.600 -0.332 0.000 1.070 54 K CA -0.310 55.533 56.287 -0.739 0.000 0.928 54 K CB 0.398 32.306 32.500 -0.987 0.000 1.039 54 K HN 0.542 nan 8.250 nan 0.000 0.480 66 V N 1.007 121.029 119.914 0.180 0.000 2.919 66 V HA 0.699 4.815 4.120 -0.007 0.000 0.316 66 V C -0.610 175.557 176.094 0.121 0.000 1.077 66 V CA -1.223 61.159 62.300 0.136 0.000 0.977 66 V CB 2.105 34.021 31.823 0.156 0.000 1.039 66 V HN 0.662 nan 8.190 nan 0.000 0.441 67 L N 2.785 124.072 121.223 0.107 0.000 2.319 67 L HA 0.378 4.714 4.340 -0.007 0.000 0.280 67 L C -0.007 177.012 176.870 0.249 0.000 1.099 67 L CA -0.302 54.613 54.840 0.124 0.000 0.828 67 L CB 1.048 43.159 42.059 0.087 0.000 1.150 67 L HN 0.584 nan 8.230 nan 0.000 0.442 68 L N 4.432 125.758 121.223 0.172 0.000 2.453 68 L HA 0.078 4.414 4.340 -0.007 0.000 0.272 68 L C -0.034 177.042 176.870 0.343 0.000 1.182 68 L CA 0.231 55.201 54.840 0.217 0.000 0.858 68 L CB 0.326 42.431 42.059 0.076 0.000 1.120 68 L HN 0.748 nan 8.230 nan 0.000 0.474 69 N N 0.104 119.087 118.700 0.472 0.000 2.405 69 N HA 0.202 4.937 4.740 -0.007 0.000 0.274 69 N C 0.270 175.826 175.510 0.077 0.000 1.170 69 N CA -0.945 52.225 53.050 0.200 0.000 0.848 69 N CB 1.068 39.640 38.487 0.142 0.000 1.629 69 N HN 0.545 nan 8.380 nan 0.000 0.481 70 C N -1.129 118.181 119.300 0.017 0.000 2.437 70 C HA 0.090 4.546 4.460 -0.007 0.000 0.283 70 C C 1.215 176.169 174.990 -0.059 0.000 1.424 70 C CA 0.420 59.433 59.018 -0.009 0.000 1.782 70 C CB -0.881 26.852 27.740 -0.012 0.000 1.833 70 C HN 0.700 nan 8.230 nan 0.000 0.532 71 D N 1.316 121.648 120.400 -0.113 0.000 2.162 71 D HA -0.046 4.590 4.640 -0.007 0.000 0.203 71 D C 1.493 177.698 176.300 -0.158 0.000 0.967 71 D CA 1.378 55.299 54.000 -0.133 0.000 0.840 71 D CB -0.271 40.429 40.800 -0.167 0.000 0.972 71 D HN 0.561 nan 8.370 nan 0.000 0.482 72 D N -0.902 119.331 120.400 -0.277 0.000 2.355 72 D HA 0.019 4.655 4.640 -0.007 0.000 0.206 72 D C 0.553 176.614 176.300 -0.397 0.000 1.010 72 D CA 0.542 54.285 54.000 -0.428 0.000 0.875 72 D CB 0.131 40.459 40.800 -0.788 0.000 0.966 72 D HN 0.391 nan 8.370 nan 0.000 0.512 73 H N -0.256 118.816 119.070 0.003 0.000 2.575 73 H HA 0.265 4.817 4.556 -0.006 0.000 0.256 73 H C 1.242 176.555 175.328 -0.024 0.000 1.162 73 H CA -0.171 55.870 56.048 -0.011 0.000 0.969 73 H CB 0.775 30.530 29.762 -0.013 0.000 1.796 73 H HN -0.087 nan 8.280 nan 0.000 0.607 74 Q N 0.603 120.431 119.800 0.047 0.000 2.077 74 Q HA -0.145 4.191 4.340 -0.007 0.000 0.206 74 Q C 2.411 178.423 176.000 0.020 0.000 0.989 74 Q CA 1.682 57.499 55.803 0.023 0.000 0.853 74 Q CB -0.068 28.670 28.738 0.000 0.000 0.907 74 Q HN 0.643 nan 8.270 nan 0.000 0.418 75 G N 0.858 109.671 108.800 0.021 0.000 2.421 75 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.216 75 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.216 75 G C 1.363 176.265 174.900 0.004 0.000 1.171 75 G CA 0.742 45.850 45.100 0.013 0.000 0.775 75 G HN 0.264 nan 8.290 nan 0.000 0.543 76 L N 0.537 121.762 121.223 0.004 0.000 2.012 76 L HA 0.055 4.391 4.340 -0.007 0.000 0.210 76 L C 2.723 179.558 176.870 -0.058 0.000 1.073 76 L CA 1.496 56.309 54.840 -0.045 0.000 0.748 76 L CB -0.588 41.415 42.059 -0.095 0.000 0.891 76 L HN 0.218 nan 8.230 nan 0.000 0.431 77 L N -0.702 120.503 121.223 -0.030 0.000 2.083 77 L HA -0.234 4.102 4.340 -0.007 0.000 0.209 77 L C 2.610 179.473 176.870 -0.011 0.000 1.083 77 L CA 1.459 56.286 54.840 -0.022 0.000 0.752 77 L CB -0.552 41.512 42.059 0.009 0.000 0.899 77 L HN 0.239 nan 8.230 nan 0.000 0.433 78 K N 0.488 120.886 120.400 -0.004 0.000 2.032 78 K HA -0.115 4.201 4.320 -0.007 0.000 0.209 78 K C 0.869 177.467 176.600 -0.003 0.000 1.048 78 K CA 1.220 57.506 56.287 -0.001 0.000 0.927 78 K CB 0.026 32.527 32.500 0.001 0.000 0.712 78 K HN 0.132 nan 8.250 nan 0.000 0.441 82 R N 0.898 121.403 120.500 0.008 0.000 2.500 82 R HA 0.321 4.656 4.340 -0.007 0.000 0.277 82 R C -0.985 175.323 176.300 0.012 0.000 1.026 82 R CA -0.754 55.353 56.100 0.012 0.000 1.058 82 R CB 1.192 31.499 30.300 0.011 0.000 1.078 82 R HN 0.139 nan 8.270 nan 0.000 0.509 83 D N 2.638 123.047 120.400 0.016 0.000 2.349 83 D HA -0.007 4.629 4.640 -0.007 0.000 0.266 83 D C 1.357 177.666 176.300 0.016 0.000 1.293 83 D CA 0.105 54.114 54.000 0.015 0.000 0.926 83 D CB 0.428 41.239 40.800 0.018 0.000 1.090 83 D HN 0.451 nan 8.370 nan 0.000 0.502 84 I N 2.572 123.149 120.570 0.012 0.000 2.185 84 I HA -0.372 3.794 4.170 -0.007 0.000 0.246 84 I C 2.244 178.368 176.117 0.012 0.000 1.088 84 I CA 1.474 62.781 61.300 0.012 0.000 1.347 84 I CB -0.163 37.841 38.000 0.006 0.000 1.041 84 I HN 0.437 nan 8.210 nan 0.000 0.415 85 S N 0.412 116.117 115.700 0.008 0.000 2.474 85 S HA -0.190 4.275 4.470 -0.007 0.000 0.235 85 S C 1.645 176.253 174.600 0.014 0.000 0.997 85 S CA 1.046 59.250 58.200 0.006 0.000 0.949 85 S CB -0.514 62.688 63.200 0.003 0.000 0.766 85 S HN 0.707 nan 8.310 nan 0.000 0.517 86 E N 1.328 121.541 120.200 0.022 0.000 2.371 86 E HA 0.191 4.536 4.350 -0.007 0.000 0.194 86 E C 0.839 177.462 176.600 0.039 0.000 1.012 86 E CA 0.479 56.898 56.400 0.030 0.000 0.860 86 E CB -0.195 29.525 29.700 0.034 0.000 0.811 86 E HN 0.562 nan 8.360 nan 0.000 0.502 87 A N 2.331 125.176 122.820 0.042 0.000 2.990 87 A HA 0.199 4.515 4.320 -0.007 0.000 0.282 87 A C -0.156 177.465 177.584 0.061 0.000 1.688 87 A CA -0.533 51.542 52.037 0.064 0.000 1.391 87 A CB -0.190 18.855 19.000 0.074 0.000 1.112 87 A HN 0.031 nan 8.150 nan 0.000 0.588 88 R N 2.642 123.181 120.500 0.066 0.000 2.835 88 R HA 0.197 4.533 4.340 -0.007 0.000 0.290 88 R C -2.349 174.015 176.300 0.108 0.000 1.410 88 R CA -1.598 54.533 56.100 0.052 0.000 1.590 88 R CB 0.726 31.039 30.300 0.022 0.000 1.288 88 R HN 0.472 nan 8.270 nan 0.000 0.637 89 P HA -0.158 nan 4.420 nan 0.000 0.222 89 P C 0.668 178.197 177.300 0.382 0.000 1.147 89 P CA 1.014 64.323 63.100 0.348 0.000 0.790 89 P CB 0.289 32.293 31.700 0.507 0.000 0.780 90 D N 0.671 121.204 120.400 0.222 0.000 2.182 90 D HA -0.175 4.460 4.640 -0.007 0.000 0.201 90 D C 1.982 178.303 176.300 0.036 0.000 0.986 90 D CA 0.901 54.964 54.000 0.105 0.000 0.847 90 D CB -0.965 39.747 40.800 -0.146 0.000 0.942 90 D HN 0.239 nan 8.370 nan 0.000 0.467 91 I N 1.031 121.618 120.570 0.028 0.000 2.142 91 I HA -0.245 3.921 4.170 -0.007 0.000 0.240 91 I C 2.534 178.649 176.117 -0.003 0.000 1.078 91 I CA 1.576 62.875 61.300 -0.003 0.000 1.343 91 I CB -0.706 37.296 38.000 0.003 0.000 1.046 91 I HN 0.016 nan 8.210 nan 0.000 0.405 92 T N -0.807 113.777 114.554 0.050 0.000 2.720 92 T HA -0.280 4.066 4.350 -0.007 0.000 0.268 92 T C 1.842 176.516 174.700 -0.042 0.000 1.037 92 T CA 1.652 63.790 62.100 0.064 0.000 1.144 92 T CB -0.592 68.388 68.868 0.186 0.000 0.864 92 T HN 0.489 nan 8.240 nan 0.000 0.444 93 H N 0.424 119.251 119.070 -0.406 0.000 2.290 93 H HA -0.118 4.434 4.556 -0.006 0.000 0.298 93 H C 2.411 177.515 175.328 -0.373 0.000 1.087 93 H CA 1.202 56.727 56.048 -0.873 0.000 1.291 93 H CB 0.160 29.312 29.762 -1.017 0.000 1.369 93 H HN 0.165 nan 8.280 nan 0.000 0.492 94 Q N 0.311 119.932 119.800 -0.298 0.000 2.079 94 Q HA -0.112 4.224 4.340 -0.007 0.000 0.200 94 Q C 2.781 178.685 176.000 -0.160 0.000 0.974 94 Q CA 1.039 56.675 55.803 -0.278 0.000 0.840 94 Q CB -0.862 27.764 28.738 -0.186 0.000 0.898 94 Q HN 0.521 nan 8.270 nan 0.000 0.430 95 C N 0.404 119.644 119.300 -0.101 0.000 2.413 95 C HA -0.131 4.325 4.460 -0.007 0.000 0.276 95 C C 2.836 177.797 174.990 -0.047 0.000 1.248 95 C CA 0.524 59.508 59.018 -0.056 0.000 1.742 95 C CB -1.251 26.470 27.740 -0.032 0.000 2.017 95 C HN 0.446 nan 8.230 nan 0.000 0.481 96 L N 0.144 121.339 121.223 -0.046 0.000 2.012 96 L HA -0.189 4.147 4.340 -0.007 0.000 0.210 96 L C 2.571 179.423 176.870 -0.030 0.000 1.073 96 L CA 1.494 56.326 54.840 -0.014 0.000 0.748 96 L CB -0.664 41.421 42.059 0.043 0.000 0.891 96 L HN 0.388 nan 8.230 nan 0.000 0.431 97 L N -0.957 120.217 121.223 -0.082 0.000 2.017 97 L HA -0.219 4.117 4.340 -0.007 0.000 0.208 97 L C 2.659 179.497 176.870 -0.053 0.000 1.073 97 L CA 1.605 56.398 54.840 -0.078 0.000 0.745 97 L CB -1.008 40.954 42.059 -0.162 0.000 0.894 97 L HN 0.270 nan 8.230 nan 0.000 0.432 98 T N 0.421 114.938 114.554 -0.060 0.000 2.635 98 T HA -0.211 4.135 4.350 -0.007 0.000 0.267 98 T C 1.951 176.647 174.700 -0.007 0.000 1.040 98 T CA 1.553 63.634 62.100 -0.032 0.000 1.156 98 T CB -0.312 68.537 68.868 -0.031 0.000 0.863 98 T HN 0.177 nan 8.240 nan 0.000 0.430 99 L N 0.106 121.326 121.223 -0.005 0.000 2.044 99 L HA 0.034 4.369 4.340 -0.007 0.000 0.205 99 L C 2.462 179.340 176.870 0.013 0.000 1.075 99 L CA 1.030 55.877 54.840 0.011 0.000 0.747 99 L CB -0.480 41.582 42.059 0.005 0.000 0.903 99 L HN 0.230 nan 8.230 nan 0.000 0.435 100 L N -0.703 120.523 121.223 0.005 0.000 2.217 100 L HA -0.153 4.182 4.340 -0.007 0.000 0.211 100 L C 1.752 178.629 176.870 0.011 0.000 1.107 100 L CA 0.650 55.495 54.840 0.008 0.000 0.783 100 L CB -0.506 41.558 42.059 0.008 0.000 0.919 100 L HN 0.234 nan 8.230 nan 0.000 0.442 101 D N -0.061 120.344 120.400 0.008 0.000 2.348 101 D HA -0.038 4.598 4.640 -0.007 0.000 0.216 101 D C 1.197 177.508 176.300 0.018 0.000 0.970 101 D CA 0.385 54.391 54.000 0.010 0.000 0.889 101 D CB -0.011 40.790 40.800 0.001 0.000 0.912 101 D HN 0.311 nan 8.370 nan 0.000 0.524 102 S N 0.357 116.072 115.700 0.025 0.000 2.585 102 S HA 0.146 4.611 4.470 -0.007 0.000 0.273 102 S C -1.735 172.889 174.600 0.040 0.000 1.339 102 S CA -1.097 57.125 58.200 0.036 0.000 1.028 102 S CB 1.683 64.910 63.200 0.046 0.000 0.906 102 S HN -0.203 nan 8.310 nan 0.000 0.528 103 P HA -0.123 nan 4.420 nan 0.000 0.216 103 P C 1.457 178.792 177.300 0.059 0.000 1.150 103 P CA 0.852 63.979 63.100 0.045 0.000 0.843 103 P CB -0.029 31.697 31.700 0.043 0.000 0.787 104 I N -1.032 119.581 120.570 0.072 0.000 2.315 104 I HA -0.268 3.898 4.170 -0.007 0.000 0.248 104 I C 2.069 178.243 176.117 0.095 0.000 1.117 104 I CA 1.510 62.874 61.300 0.107 0.000 1.404 104 I CB -0.214 37.864 38.000 0.131 0.000 1.071 104 I HN -0.121 nan 8.210 nan 0.000 0.419 105 N N 1.137 119.877 118.700 0.067 0.000 2.084 105 N HA -0.216 4.519 4.740 -0.007 0.000 0.190 105 N C 1.718 177.251 175.510 0.039 0.000 1.030 105 N CA 1.512 54.591 53.050 0.049 0.000 0.849 105 N CB -0.022 38.483 38.487 0.032 0.000 1.012 105 N HN 0.112 nan 8.380 nan 0.000 0.423 106 K N 0.328 120.750 120.400 0.037 0.000 2.209 106 K HA 0.025 4.341 4.320 -0.007 0.000 0.204 106 K C 1.578 178.197 176.600 0.031 0.000 1.048 106 K CA 0.979 57.284 56.287 0.029 0.000 0.940 106 K CB -0.586 31.930 32.500 0.027 0.000 0.729 106 K HN 0.310 nan 8.250 nan 0.000 0.451 107 A N 0.391 123.238 122.820 0.044 0.000 2.235 107 A HA 0.249 4.565 4.320 -0.007 0.000 0.208 107 A C 1.353 178.960 177.584 0.038 0.000 1.172 107 A CA 0.932 52.996 52.037 0.045 0.000 0.786 107 A CB -0.391 18.649 19.000 0.068 0.000 0.804 107 A HN 0.370 nan 8.150 nan 0.000 0.479 108 G N -0.808 108.015 108.800 0.038 0.000 2.147 108 G HA2 -0.221 3.735 3.960 -0.007 0.000 0.244 108 G HA3 -0.221 3.735 3.960 -0.007 0.000 0.244 108 G C 0.482 175.403 174.900 0.035 0.000 1.005 108 G CA 0.563 45.679 45.100 0.026 0.000 0.713 108 G HN 0.322 nan 8.290 nan 0.000 0.515 109 K N -1.018 119.429 120.400 0.077 0.000 2.478 109 K HA 0.438 4.753 4.320 -0.007 0.000 0.205 109 K C 0.140 176.853 176.600 0.188 0.000 1.033 109 K CA -0.252 56.105 56.287 0.117 0.000 1.091 109 K CB 0.803 33.405 32.500 0.171 0.000 0.844 109 K HN 0.478 nan 8.250 nan 0.000 0.507 110 L N 0.597 121.892 121.223 0.121 0.000 2.386 110 L HA 0.397 4.733 4.340 -0.007 0.000 0.271 110 L C -1.148 175.748 176.870 0.043 0.000 0.993 110 L CA -0.225 54.678 54.840 0.106 0.000 0.819 110 L CB 1.916 44.028 42.059 0.088 0.000 1.294 110 L HN -0.024 nan 8.230 nan 0.000 0.414 111 Q N 2.765 122.585 119.800 0.032 0.000 2.413 111 Q HA 0.776 5.111 4.340 -0.007 0.000 0.276 111 Q C -1.720 174.236 176.000 -0.072 0.000 1.099 111 Q CA -0.975 54.795 55.803 -0.055 0.000 0.814 111 Q CB 3.015 31.715 28.738 -0.063 0.000 1.379 111 Q HN 0.519 nan 8.270 nan 0.000 0.436 112 V N 1.961 121.763 119.914 -0.186 0.000 2.656 112 V HA 0.500 4.616 4.120 -0.007 0.000 0.307 112 V C -1.402 174.522 176.094 -0.283 0.000 1.051 112 V CA -0.759 61.462 62.300 -0.131 0.000 0.893 112 V CB 1.306 33.083 31.823 -0.077 0.000 0.999 112 V HN 0.662 nan 8.190 nan 0.000 0.426 113 Y N 3.452 123.698 120.300 -0.089 0.000 2.562 113 Y HA 0.733 5.278 4.550 -0.008 0.000 0.343 113 Y C -0.052 175.807 175.900 -0.068 0.000 1.025 113 Y CA -0.891 57.157 58.100 -0.086 0.000 1.082 113 Y CB 2.141 40.532 38.460 -0.114 0.000 1.264 113 Y HN 0.431 nan 8.280 nan 0.000 0.478 114 I N 1.938 122.581 120.570 0.122 0.000 2.436 114 I HA 0.335 4.501 4.170 -0.007 0.000 0.289 114 I C -1.084 175.078 176.117 0.076 0.000 1.010 114 I CA -0.730 60.614 61.300 0.073 0.000 1.098 114 I CB 1.738 39.772 38.000 0.056 0.000 1.266 114 I HN 0.460 nan 8.210 nan 0.000 0.434 115 Q N 5.075 124.916 119.800 0.068 0.000 2.368 115 Q HA 0.331 4.666 4.340 -0.007 0.000 0.263 115 Q C -0.067 175.967 176.000 0.056 0.000 1.009 115 Q CA -0.705 55.144 55.803 0.077 0.000 0.818 115 Q CB 1.890 30.703 28.738 0.124 0.000 1.239 115 Q HN 0.742 nan 8.270 nan 0.000 0.464 116 T N -1.641 112.943 114.554 0.051 0.000 2.828 116 T HA 0.068 4.414 4.350 -0.007 0.000 0.290 116 T C 1.417 176.146 174.700 0.049 0.000 1.019 116 T CA -0.166 61.960 62.100 0.043 0.000 1.031 116 T CB 1.144 70.033 68.868 0.035 0.000 1.001 116 T HN 0.576 nan 8.240 nan 0.000 0.531 117 S N 0.411 116.138 115.700 0.045 0.000 2.507 117 S HA -0.028 4.437 4.470 -0.007 0.000 0.235 117 S C 1.512 176.143 174.600 0.052 0.000 0.988 117 S CA -0.144 58.087 58.200 0.051 0.000 0.944 117 S CB -0.294 62.935 63.200 0.048 0.000 0.762 117 S HN 0.630 nan 8.310 nan 0.000 0.526 118 R N 0.854 121.383 120.500 0.047 0.000 2.334 118 R HA 0.308 4.644 4.340 -0.007 0.000 0.220 118 R C 1.503 177.831 176.300 0.047 0.000 0.917 118 R CA 0.329 56.456 56.100 0.044 0.000 1.073 118 R CB -0.759 29.564 30.300 0.038 0.000 1.056 118 R HN 0.633 nan 8.270 nan 0.000 0.506 119 G N 1.277 110.111 108.800 0.056 0.000 2.143 119 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.249 119 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.249 119 G C 0.161 175.096 174.900 0.058 0.000 0.981 119 G CA -0.115 45.025 45.100 0.066 0.000 0.665 119 G HN 0.298 nan 8.290 nan 0.000 0.528 120 I N 0.487 121.084 120.570 0.045 0.000 2.441 120 I HA 0.462 4.628 4.170 -0.007 0.000 0.287 120 I C 0.419 176.560 176.117 0.040 0.000 1.049 120 I CA -0.755 60.565 61.300 0.033 0.000 1.381 120 I CB 1.215 39.223 38.000 0.012 0.000 1.409 120 I HN 0.117 nan 8.210 nan 0.000 0.523 121 L N 8.598 129.844 121.223 0.037 0.000 2.307 121 L HA 0.626 4.962 4.340 -0.007 0.000 0.284 121 L C -0.781 176.104 176.870 0.026 0.000 1.023 121 L CA -0.053 54.811 54.840 0.039 0.000 0.810 121 L CB 1.144 43.222 42.059 0.031 0.000 1.231 121 L HN 0.405 nan 8.230 nan 0.000 0.423 122 I N 3.915 124.514 120.570 0.047 0.000 2.498 122 I HA 0.366 4.531 4.170 -0.007 0.000 0.290 122 I C -0.568 175.571 176.117 0.037 0.000 1.032 122 I CA -0.492 60.819 61.300 0.018 0.000 1.073 122 I CB 2.053 40.052 38.000 -0.002 0.000 1.251 122 I HN 0.597 nan 8.210 nan 0.000 0.426 123 E N 5.750 125.925 120.200 -0.041 0.000 2.174 123 E HA 0.453 4.799 4.350 -0.007 0.000 0.282 123 E C -1.418 175.056 176.600 -0.210 0.000 0.992 123 E CA -0.594 55.671 56.400 -0.225 0.000 0.803 123 E CB 1.345 30.925 29.700 -0.199 0.000 1.090 123 E HN 0.350 nan 8.360 nan 0.000 0.396 124 V N 5.755 125.506 119.914 -0.271 0.000 2.370 124 V HA 0.116 4.232 4.120 -0.007 0.000 0.279 124 V C 0.434 176.425 176.094 -0.172 0.000 1.029 124 V CA -0.928 61.274 62.300 -0.163 0.000 0.870 124 V CB 1.127 32.879 31.823 -0.118 0.000 0.984 124 V HN 0.700 nan 8.190 nan 0.000 0.451 125 N N 6.588 125.221 118.700 -0.113 0.000 2.483 125 N HA 0.123 4.859 4.740 -0.007 0.000 0.264 125 N C -1.700 173.769 175.510 -0.068 0.000 1.197 125 N CA -1.286 51.709 53.050 -0.090 0.000 0.927 125 N CB 2.003 40.454 38.487 -0.060 0.000 1.065 125 N HN 0.273 nan 8.380 nan 0.000 0.461 126 P HA -0.119 nan 4.420 nan 0.000 0.218 126 P C 0.998 178.286 177.300 -0.020 0.000 1.146 126 P CA 1.555 64.632 63.100 -0.038 0.000 0.813 126 P CB 0.101 31.784 31.700 -0.029 0.000 0.778 127 T N -4.920 109.622 114.554 -0.020 0.000 3.081 127 T HA 0.091 4.437 4.350 -0.007 0.000 0.250 127 T C 0.777 175.473 174.700 -0.007 0.000 1.100 127 T CA -0.228 61.866 62.100 -0.010 0.000 1.038 127 T CB -0.897 67.965 68.868 -0.010 0.000 0.962 127 T HN -0.108 nan 8.240 nan 0.000 0.516 128 V N 2.365 122.272 119.914 -0.011 0.000 2.872 128 V HA 0.222 4.338 4.120 -0.007 0.000 0.307 128 V C 0.528 176.629 176.094 0.012 0.000 1.072 128 V CA -0.444 61.854 62.300 -0.003 0.000 1.148 128 V CB 0.478 32.297 31.823 -0.007 0.000 0.954 128 V HN 0.539 nan 8.190 nan 0.000 0.490 129 R N 6.501 127.011 120.500 0.017 0.000 2.229 129 R HA 0.379 4.715 4.340 -0.007 0.000 0.332 129 R C -0.932 175.399 176.300 0.052 0.000 0.989 129 R CA -0.812 55.306 56.100 0.030 0.000 0.842 129 R CB 0.701 31.015 30.300 0.023 0.000 1.119 129 R HN 0.638 nan 8.270 nan 0.000 0.456 130 I N 6.899 127.514 120.570 0.076 0.000 2.371 130 I HA 0.276 4.442 4.170 -0.007 0.000 0.290 130 I C -1.942 174.262 176.117 0.145 0.000 1.028 130 I CA -2.991 58.391 61.300 0.136 0.000 1.345 130 I CB 0.931 39.031 38.000 0.166 0.000 1.407 130 I HN 0.431 nan 8.210 nan 0.000 0.501 131 P HA 0.194 nan 4.420 nan 0.000 0.268 131 P C 0.578 178.026 177.300 0.246 0.000 1.205 131 P CA -0.367 62.818 63.100 0.141 0.000 0.771 131 P CB 0.650 32.405 31.700 0.093 0.000 0.858 132 R N 0.320 120.929 120.500 0.181 0.000 2.115 132 R HA 0.012 4.348 4.340 -0.007 0.000 0.226 132 R C 0.904 177.377 176.300 0.288 0.000 1.100 132 R CA 0.929 57.146 56.100 0.195 0.000 0.980 132 R CB -1.633 28.719 30.300 0.087 0.000 0.875 132 R HN 0.575 nan 8.270 nan 0.000 0.445 133 T N -1.793 112.884 114.554 0.205 0.000 2.897 133 T HA 0.128 4.474 4.350 -0.007 0.000 0.294 133 T C 0.976 175.790 174.700 0.191 0.000 1.004 133 T CA -0.694 61.529 62.100 0.205 0.000 1.106 133 T CB 0.893 69.833 68.868 0.120 0.000 0.949 133 T HN 0.055 nan 8.240 nan 0.000 0.520 134 F N 2.300 122.325 119.950 0.125 0.000 2.171 134 F HA 0.030 4.553 4.527 -0.007 0.000 0.300 134 F C 2.344 178.164 175.800 0.033 0.000 1.090 134 F CA 1.524 59.537 58.000 0.022 0.000 1.293 134 F CB -0.268 38.794 39.000 0.104 0.000 1.013 134 F HN 0.741 nan 8.300 nan 0.000 0.486 135 K N 0.189 120.589 120.400 -0.000 0.000 2.044 135 K HA -0.218 4.097 4.320 -0.007 0.000 0.210 135 K C 2.288 178.798 176.600 -0.150 0.000 1.049 135 K CA 1.909 58.154 56.287 -0.071 0.000 0.927 135 K CB -0.148 32.377 32.500 0.041 0.000 0.713 135 K HN 0.248 nan 8.250 nan 0.000 0.443 136 R N -0.791 119.652 120.500 -0.094 0.000 2.153 136 R HA -0.069 4.266 4.340 -0.007 0.000 0.218 136 R C 2.252 178.466 176.300 -0.143 0.000 1.072 136 R CA 1.025 57.074 56.100 -0.086 0.000 0.990 136 R CB -0.283 30.004 30.300 -0.021 0.000 0.889 136 R HN 0.255 nan 8.270 nan 0.000 0.452 137 F N 1.727 121.445 119.950 -0.386 0.000 2.134 137 F HA -0.171 4.353 4.527 -0.005 0.000 0.299 137 F C 2.080 177.605 175.800 -0.459 0.000 1.097 137 F CA 1.488 59.201 58.000 -0.478 0.000 1.264 137 F CB -0.202 38.265 39.000 -0.889 0.000 1.001 137 F HN -0.166 nan 8.300 nan 0.000 0.479 138 S N 0.502 115.800 115.700 -0.671 0.000 2.370 138 S HA -0.133 4.333 4.470 -0.007 0.000 0.226 138 S C 2.335 176.694 174.600 -0.402 0.000 1.033 138 S CA 1.208 59.038 58.200 -0.616 0.000 1.011 138 S CB -1.362 61.525 63.200 -0.521 0.000 0.852 138 S HN 0.633 nan 8.310 nan 0.000 0.457 139 G N 1.937 110.567 108.800 -0.283 0.000 2.421 139 G HA2 -0.069 3.886 3.960 -0.007 0.000 0.216 139 G HA3 -0.069 3.886 3.960 -0.007 0.000 0.216 139 G C 0.669 175.446 174.900 -0.204 0.000 1.171 139 G CA 0.402 45.395 45.100 -0.178 0.000 0.775 139 G HN 0.360 nan 8.290 nan 0.000 0.543 143 Q N 0.259 119.952 119.800 -0.178 0.000 2.030 143 Q HA -0.264 4.072 4.340 -0.007 0.000 0.204 143 Q C 2.192 178.115 176.000 -0.129 0.000 0.986 143 Q CA 2.737 58.472 55.803 -0.114 0.000 0.843 143 Q CB -0.088 28.596 28.738 -0.089 0.000 0.904 143 Q HN 0.546 nan 8.270 nan 0.000 0.420 144 L N 0.548 121.675 121.223 -0.160 0.000 2.013 144 L HA -0.215 4.120 4.340 -0.007 0.000 0.212 144 L C 2.069 178.848 176.870 -0.151 0.000 1.073 144 L CA 1.797 56.553 54.840 -0.141 0.000 0.753 144 L CB -0.524 41.445 42.059 -0.149 0.000 0.890 144 L HN 0.341 nan 8.230 nan 0.000 0.432 145 L N -1.488 119.593 121.223 -0.237 0.000 2.141 145 L HA -0.185 4.151 4.340 -0.007 0.000 0.209 145 L C 2.559 179.291 176.870 -0.230 0.000 1.094 145 L CA 0.782 55.463 54.840 -0.264 0.000 0.763 145 L CB -0.792 41.042 42.059 -0.374 0.000 0.908 145 L HN 0.414 nan 8.230 nan 0.000 0.437 146 H N -0.250 118.724 119.070 -0.161 0.000 2.384 146 H HA 0.047 4.602 4.556 -0.002 0.000 0.300 146 H C 1.949 177.203 175.328 -0.122 0.000 1.057 146 H CA 0.806 56.748 56.048 -0.176 0.000 1.370 146 H CB 0.201 29.804 29.762 -0.265 0.000 1.417 146 H HN 0.086 nan 8.280 nan 0.000 0.527 147 K N 0.690 121.096 120.400 0.010 0.000 2.361 147 K HA 0.120 4.436 4.320 -0.007 0.000 0.196 147 K C 1.132 177.719 176.600 -0.023 0.000 1.039 147 K CA 0.015 56.294 56.287 -0.014 0.000 1.001 147 K CB 0.427 32.912 32.500 -0.024 0.000 0.795 147 K HN 0.257 nan 8.250 nan 0.000 0.495 148 L N 0.181 121.383 121.223 -0.034 0.000 5.044 148 L HA -0.283 4.053 4.340 -0.007 0.000 0.412 148 L C 0.119 176.967 176.870 -0.037 0.000 0.971 148 L CA 0.951 55.770 54.840 -0.034 0.000 1.411 148 L CB -2.074 39.974 42.059 -0.019 0.000 1.884 148 L HN 0.319 nan 8.230 nan 0.000 0.631 149 S N -1.278 114.398 115.700 -0.040 0.000 2.615 149 S HA 0.833 5.299 4.470 -0.007 0.000 0.269 149 S C -0.990 173.583 174.600 -0.045 0.000 1.161 149 S CA -1.087 57.088 58.200 -0.041 0.000 0.817 149 S CB 2.770 65.951 63.200 -0.031 0.000 1.131 149 S HN 0.066 nan 8.310 nan 0.000 0.467 150 I N 1.433 121.975 120.570 -0.045 0.000 2.447 150 I HA 0.486 4.651 4.170 -0.007 0.000 0.287 150 I C 0.013 176.110 176.117 -0.033 0.000 1.023 150 I CA -0.442 60.832 61.300 -0.043 0.000 1.083 150 I CB 1.715 39.684 38.000 -0.050 0.000 1.245 150 I HN 0.715 nan 8.210 nan 0.000 0.434 151 R N 2.472 122.956 120.500 -0.027 0.000 2.500 151 R HA 0.285 4.620 4.340 -0.007 0.000 0.275 151 R C 0.301 176.590 176.300 -0.020 0.000 1.051 151 R CA -0.091 55.996 56.100 -0.022 0.000 1.088 151 R CB 0.838 31.127 30.300 -0.018 0.000 1.063 151 R HN 0.619 nan 8.270 nan 0.000 0.511 152 S N 1.179 116.869 115.700 -0.017 0.000 2.525 152 S HA -0.042 4.424 4.470 -0.007 0.000 0.285 152 S C 1.471 176.064 174.600 -0.012 0.000 1.283 152 S CA -0.276 57.915 58.200 -0.014 0.000 1.072 152 S CB 0.570 63.763 63.200 -0.013 0.000 0.867 152 S HN 0.487 nan 8.310 nan 0.000 0.492 153 V N 6.086 125.993 119.914 -0.011 0.000 2.223 153 V HA -0.237 3.879 4.120 -0.007 0.000 0.246 153 V C 1.980 178.069 176.094 -0.008 0.000 1.045 153 V CA 2.578 64.873 62.300 -0.009 0.000 1.004 153 V CB -0.706 31.113 31.823 -0.007 0.000 0.641 153 V HN 0.958 nan 8.190 nan 0.000 0.457 154 N N -0.058 118.638 118.700 -0.006 0.000 2.173 154 N HA -0.089 4.647 4.740 -0.007 0.000 0.184 154 N C 2.063 177.570 175.510 -0.006 0.000 1.025 154 N CA 1.788 54.835 53.050 -0.005 0.000 0.852 154 N CB -0.414 38.071 38.487 -0.004 0.000 0.998 154 N HN 0.733 nan 8.380 nan 0.000 0.427 155 S N 0.317 116.013 115.700 -0.006 0.000 2.387 155 S HA -0.053 4.413 4.470 -0.007 0.000 0.226 155 S C 0.308 174.904 174.600 -0.007 0.000 1.026 155 S CA 0.713 58.909 58.200 -0.006 0.000 0.972 155 S CB 0.114 63.311 63.200 -0.006 0.000 0.814 155 S HN 0.180 nan 8.310 nan 0.000 0.477 156 E N 1.427 121.622 120.200 -0.008 0.000 2.310 156 E HA -0.084 4.261 4.350 -0.007 0.000 0.260 156 E C -0.626 175.969 176.600 -0.009 0.000 1.101 156 E CA 0.864 57.258 56.400 -0.009 0.000 0.751 156 E CB -1.876 27.820 29.700 -0.007 0.000 1.285 156 E HN 0.969 nan 8.360 nan 0.000 0.400 157 E N -0.727 119.467 120.200 -0.011 0.000 2.410 157 E HA 0.602 4.948 4.350 -0.007 0.000 0.269 157 E C -0.222 176.368 176.600 -0.017 0.000 0.937 157 E CA -1.067 55.326 56.400 -0.012 0.000 0.793 157 E CB 1.370 31.064 29.700 -0.011 0.000 1.314 157 E HN -0.058 nan 8.360 nan 0.000 0.447 158 K N 0.999 121.387 120.400 -0.020 0.000 2.297 158 K HA 0.286 4.601 4.320 -0.007 0.000 0.286 158 K C 0.758 177.338 176.600 -0.033 0.000 1.053 158 K CA -0.123 56.148 56.287 -0.026 0.000 0.940 158 K CB 1.045 33.529 32.500 -0.027 0.000 1.019 158 K HN 0.361 nan 8.250 nan 0.000 0.475 159 L N 2.871 124.073 121.223 -0.034 0.000 2.416 159 L HA 0.159 4.495 4.340 -0.007 0.000 0.216 159 L C 0.138 176.979 176.870 -0.047 0.000 1.098 159 L CA 0.470 55.288 54.840 -0.037 0.000 0.840 159 L CB 0.108 42.151 42.059 -0.028 0.000 0.981 159 L HN 0.442 nan 8.230 nan 0.000 0.462 160 L N -0.178 121.016 121.223 -0.050 0.000 2.455 160 L HA 0.466 4.802 4.340 -0.007 0.000 0.264 160 L C -0.775 176.061 176.870 -0.056 0.000 0.968 160 L CA -0.415 54.390 54.840 -0.058 0.000 0.827 160 L CB 2.536 44.560 42.059 -0.057 0.000 1.317 160 L HN -0.157 nan 8.230 nan 0.000 0.407 161 K N 2.118 122.483 120.400 -0.058 0.000 2.535 161 K HA 0.544 4.860 4.320 -0.007 0.000 0.251 161 K C -1.470 175.103 176.600 -0.044 0.000 0.942 161 K CA -0.616 55.642 56.287 -0.048 0.000 0.798 161 K CB 2.516 34.990 32.500 -0.043 0.000 1.267 161 K HN 0.321 nan 8.250 nan 0.000 0.434 162 V N 6.243 126.135 119.914 -0.035 0.000 2.521 162 V HA 0.217 4.332 4.120 -0.007 0.000 0.286 162 V C 0.427 176.510 176.094 -0.019 0.000 1.034 162 V CA -0.042 62.243 62.300 -0.025 0.000 1.045 162 V CB 0.059 31.869 31.823 -0.022 0.000 0.974 162 V HN 0.636 nan 8.190 nan 0.000 0.480 163 I N 1.779 122.335 120.570 -0.023 0.000 3.108 163 I HA 0.659 4.825 4.170 -0.007 0.000 0.312 163 I C -0.288 175.851 176.117 0.037 0.000 1.095 163 I CA -1.304 59.980 61.300 -0.026 0.000 1.000 163 I CB 1.948 39.839 38.000 -0.182 0.000 1.229 163 I HN 0.236 nan 8.210 nan 0.000 0.454 164 K N 2.679 123.157 120.400 0.130 0.000 2.276 164 K HA 0.275 4.590 4.320 -0.007 0.000 0.283 164 K C -0.439 176.290 176.600 0.216 0.000 1.044 164 K CA -0.432 55.947 56.287 0.153 0.000 0.944 164 K CB 0.580 33.161 32.500 0.135 0.000 1.012 164 K HN 0.594 nan 8.250 nan 0.000 0.472 165 N N 3.685 122.464 118.700 0.132 0.000 2.381 165 N HA 0.107 4.843 4.740 -0.007 0.000 0.241 165 N C -2.079 173.492 175.510 0.101 0.000 1.279 165 N CA -0.502 52.622 53.050 0.123 0.000 0.896 165 N CB 0.243 38.795 38.487 0.108 0.000 1.118 165 N HN 0.405 nan 8.380 nan 0.000 0.438 166 P HA 0.148 nan 4.420 nan 0.000 0.279 166 P C 1.120 178.429 177.300 0.015 0.000 1.252 166 P CA -0.513 62.638 63.100 0.085 0.000 0.811 166 P CB 0.964 32.755 31.700 0.151 0.000 1.035 167 I N 1.999 122.491 120.570 -0.130 0.000 2.300 167 I HA -0.266 3.899 4.170 -0.007 0.000 0.252 167 I C 1.945 177.951 176.117 -0.185 0.000 1.119 167 I CA 2.621 63.798 61.300 -0.205 0.000 1.384 167 I CB -1.044 36.721 38.000 -0.393 0.000 1.062 167 I HN 0.515 nan 8.210 nan 0.000 0.426 168 T N -2.944 111.489 114.554 -0.202 0.000 3.007 168 T HA -0.123 4.223 4.350 -0.007 0.000 0.270 168 T C 1.510 176.143 174.700 -0.111 0.000 1.107 168 T CA 1.195 63.230 62.100 -0.109 0.000 1.118 168 T CB -0.632 68.230 68.868 -0.010 0.000 0.889 168 T HN 0.302 nan 8.240 nan 0.000 0.506 169 D N 0.784 121.069 120.400 -0.192 0.000 2.371 169 D HA -0.020 4.616 4.640 -0.007 0.000 0.221 169 D C 1.562 177.571 176.300 -0.486 0.000 0.986 169 D CA 0.730 54.523 54.000 -0.346 0.000 0.899 169 D CB -0.110 40.405 40.800 -0.475 0.000 0.902 169 D HN 0.625 nan 8.370 nan 0.000 0.530 170 H N -1.196 117.826 119.070 -0.080 0.000 3.017 170 H HA 0.223 4.774 4.556 -0.007 0.000 0.255 170 H C 0.893 176.198 175.328 -0.038 0.000 0.990 170 H CA -0.131 55.885 56.048 -0.052 0.000 1.205 170 H CB 1.265 30.976 29.762 -0.085 0.000 1.460 170 H HN 0.060 nan 8.280 nan 0.000 0.478 171 L N 2.666 123.889 121.223 0.000 0.000 2.464 171 L HA 0.184 4.519 4.340 -0.007 0.000 0.264 171 L C -1.888 175.005 176.870 0.039 0.000 1.199 171 L CA -1.798 53.046 54.840 0.007 0.000 0.818 171 L CB 0.045 42.080 42.059 -0.041 0.000 1.102 171 L HN -0.123 nan 8.230 nan 0.000 0.473 172 P HA 0.013 nan 4.420 nan 0.000 0.267 172 P C 0.498 177.820 177.300 0.038 0.000 1.200 172 P CA 0.004 63.134 63.100 0.050 0.000 0.772 172 P CB 0.482 32.217 31.700 0.058 0.000 0.855 173 T N 0.928 115.499 114.554 0.029 0.000 2.665 173 T HA -0.193 4.153 4.350 -0.007 0.000 0.268 173 T C 0.800 175.519 174.700 0.031 0.000 1.035 173 T CA 1.429 63.543 62.100 0.023 0.000 1.151 173 T CB -0.237 68.641 68.868 0.017 0.000 0.862 173 T HN 0.368 nan 8.240 nan 0.000 0.438 174 K N 0.694 121.114 120.400 0.034 0.000 2.281 174 K HA 0.468 4.784 4.320 -0.007 0.000 0.272 174 K C -1.674 174.960 176.600 0.057 0.000 1.048 174 K CA -0.444 55.867 56.287 0.041 0.000 0.898 174 K CB 0.684 33.203 32.500 0.032 0.000 1.128 174 K HN 0.219 nan 8.250 nan 0.000 0.460 175 C N 5.110 124.451 119.300 0.069 0.000 2.817 175 C HA 0.367 4.823 4.460 -0.007 0.000 0.385 175 C C -0.987 174.068 174.990 0.108 0.000 1.050 175 C CA -0.934 58.139 59.018 0.091 0.000 1.245 175 C CB 0.729 28.519 27.740 0.083 0.000 1.706 175 C HN 1.032 nan 8.230 nan 0.000 0.488 176 R N 3.642 124.218 120.500 0.127 0.000 2.537 176 R HA 0.463 4.799 4.340 -0.007 0.000 0.280 176 R C -0.515 175.900 176.300 0.192 0.000 1.058 176 R CA 0.811 57.002 56.100 0.152 0.000 1.057 176 R CB 0.358 30.751 30.300 0.155 0.000 0.973 176 R HN 0.700 nan 8.270 nan 0.000 0.438 177 K N 2.715 123.241 120.400 0.210 0.000 2.413 177 K HA 0.514 4.829 4.320 -0.007 0.000 0.257 177 K C -1.406 175.357 176.600 0.272 0.000 0.946 177 K CA -0.764 55.691 56.287 0.280 0.000 0.823 177 K CB 2.111 34.800 32.500 0.314 0.000 1.109 177 K HN 0.249 nan 8.250 nan 0.000 0.427 178 V N 1.351 121.444 119.914 0.300 0.000 2.971 178 V HA 0.389 4.505 4.120 -0.007 0.000 0.309 178 V C -0.543 175.688 176.094 0.230 0.000 1.130 178 V CA -0.963 61.454 62.300 0.196 0.000 0.964 178 V CB 2.411 34.304 31.823 0.116 0.000 1.029 178 V HN 0.732 nan 8.190 nan 0.000 0.427 179 T N 4.542 119.173 114.554 0.127 0.000 2.795 179 T HA 0.602 4.947 4.350 -0.007 0.000 0.282 179 T C -0.221 174.520 174.700 0.069 0.000 0.980 179 T CA -0.288 61.894 62.100 0.136 0.000 1.012 179 T CB 0.733 69.582 68.868 -0.033 0.000 0.936 179 T HN 0.390 nan 8.240 nan 0.000 0.457 180 L N 2.952 124.239 121.223 0.108 0.000 2.331 180 L HA 0.572 4.908 4.340 -0.007 0.000 0.278 180 L C 0.582 177.524 176.870 0.120 0.000 1.106 180 L CA -0.244 54.645 54.840 0.081 0.000 0.824 180 L CB 0.991 43.093 42.059 0.072 0.000 1.142 180 L HN 0.558 nan 8.230 nan 0.000 0.443 181 S N 1.490 117.242 115.700 0.086 0.000 2.566 181 S HA 0.250 4.716 4.470 -0.007 0.000 0.273 181 S C 0.353 175.028 174.600 0.126 0.000 1.157 181 S CA -0.655 57.608 58.200 0.105 0.000 0.938 181 S CB 0.863 64.079 63.200 0.026 0.000 1.087 181 S HN 0.521 nan 8.310 nan 0.000 0.474 182 F N 3.788 123.758 119.950 0.034 0.000 2.184 182 F HA -0.098 4.425 4.527 -0.007 0.000 0.301 182 F C 1.492 177.297 175.800 0.010 0.000 1.076 182 F CA 2.105 60.120 58.000 0.026 0.000 1.295 182 F CB 0.067 39.090 39.000 0.038 0.000 1.026 182 F HN 0.686 nan 8.300 nan 0.000 0.494 183 D N 0.494 120.851 120.400 -0.073 0.000 2.363 183 D HA 0.132 4.767 4.640 -0.007 0.000 0.226 183 D C 0.756 176.952 176.300 -0.174 0.000 1.020 183 D CA 0.744 54.632 54.000 -0.188 0.000 0.892 183 D CB -0.145 40.628 40.800 -0.045 0.000 0.900 183 D HN 0.288 nan 8.370 nan 0.000 0.531 184 A N 1.679 124.415 122.820 -0.139 0.000 2.311 184 A HA 0.548 4.864 4.320 -0.007 0.000 0.334 184 A C -2.357 175.164 177.584 -0.105 0.000 1.139 184 A CA -1.384 50.596 52.037 -0.095 0.000 0.830 184 A CB 0.804 19.772 19.000 -0.053 0.000 1.234 184 A HN -0.165 nan 8.150 nan 0.000 0.483 185 P HA 0.158 nan 4.420 nan 0.000 0.266 185 P C -0.496 176.774 177.300 -0.049 0.000 1.195 185 P CA 0.143 63.206 63.100 -0.063 0.000 0.768 185 P CB 0.392 32.072 31.700 -0.034 0.000 0.838 186 V N 4.756 124.638 119.914 -0.054 0.000 2.498 186 V HA 0.192 4.307 4.120 -0.007 0.000 0.279 186 V C 0.883 176.965 176.094 -0.020 0.000 1.048 186 V CA -0.124 62.152 62.300 -0.040 0.000 0.967 186 V CB 0.327 32.117 31.823 -0.055 0.000 0.988 186 V HN 0.427 nan 8.190 nan 0.000 0.473 187 I N 2.241 122.804 120.570 -0.012 0.000 2.910 187 I HA 0.682 4.848 4.170 -0.007 0.000 0.310 187 I C -0.061 176.047 176.117 -0.014 0.000 1.043 187 I CA -1.042 60.260 61.300 0.004 0.000 1.053 187 I CB 1.446 39.463 38.000 0.028 0.000 1.242 187 I HN 0.484 nan 8.210 nan 0.000 0.452 188 R N 2.684 123.180 120.500 -0.006 0.000 2.221 188 R HA 0.409 4.744 4.340 -0.007 0.000 0.327 188 R C 0.319 176.583 176.300 -0.061 0.000 1.033 188 R CA -0.451 55.630 56.100 -0.032 0.000 0.887 188 R CB 1.446 31.734 30.300 -0.020 0.000 1.057 188 R HN 0.799 nan 8.270 nan 0.000 0.455 189 V N 4.314 124.134 119.914 -0.157 0.000 2.282 189 V HA -0.334 3.781 4.120 -0.007 0.000 0.249 189 V C 1.997 177.949 176.094 -0.236 0.000 1.057 189 V CA 1.970 64.065 62.300 -0.341 0.000 1.032 189 V CB -0.489 30.949 31.823 -0.643 0.000 0.645 189 V HN 0.787 nan 8.190 nan 0.000 0.447 190 Q N -0.077 119.611 119.800 -0.188 0.000 2.112 190 Q HA -0.227 4.109 4.340 -0.007 0.000 0.206 190 Q C 2.010 177.967 176.000 -0.072 0.000 0.987 190 Q CA 2.102 57.815 55.803 -0.150 0.000 0.858 190 Q CB -0.487 28.183 28.738 -0.114 0.000 0.905 190 Q HN 0.642 nan 8.270 nan 0.000 0.420 191 D N -0.715 119.669 120.400 -0.027 0.000 2.106 191 D HA -0.201 4.434 4.640 -0.007 0.000 0.191 191 D C 1.659 177.981 176.300 0.036 0.000 0.997 191 D CA 1.208 55.215 54.000 0.010 0.000 0.834 191 D CB -0.507 40.311 40.800 0.031 0.000 0.956 191 D HN 0.287 nan 8.370 nan 0.000 0.448 192 Y N 1.092 121.355 120.300 -0.062 0.000 2.097 192 Y HA -0.210 4.335 4.550 -0.007 0.000 0.282 192 Y C 2.195 178.088 175.900 -0.011 0.000 1.152 192 Y CA 1.303 59.391 58.100 -0.020 0.000 1.136 192 Y CB -0.162 38.293 38.460 -0.008 0.000 0.975 192 Y HN -0.104 nan 8.280 nan 0.000 0.498 193 I N 0.685 121.279 120.570 0.041 0.000 2.226 193 I HA -0.268 3.898 4.170 -0.007 0.000 0.245 193 I C 2.139 178.260 176.117 0.005 0.000 1.100 193 I CA 1.587 62.866 61.300 -0.035 0.000 1.374 193 I CB -1.423 36.407 38.000 -0.283 0.000 1.057 193 I HN 0.379 nan 8.210 nan 0.000 0.413 194 E N 0.433 120.628 120.200 -0.009 0.000 2.333 194 E HA -0.177 4.168 4.350 -0.007 0.000 0.198 194 E C 1.431 178.040 176.600 0.015 0.000 1.007 194 E CA 0.575 56.995 56.400 0.034 0.000 0.845 194 E CB 0.085 29.794 29.700 0.015 0.000 0.766 194 E HN 0.273 nan 8.360 nan 0.000 0.507 195 K N 0.361 120.736 120.400 -0.042 0.000 2.417 195 K HA 0.137 4.453 4.320 -0.007 0.000 0.196 195 K C 0.217 176.777 176.600 -0.067 0.000 1.023 195 K CA 0.073 56.322 56.287 -0.063 0.000 1.122 195 K CB 0.144 32.581 32.500 -0.104 0.000 0.850 195 K HN 0.146 nan 8.250 nan 0.000 0.521 196 L N 2.006 123.214 121.223 -0.025 0.000 2.380 196 L HA 0.078 4.414 4.340 -0.007 0.000 0.273 196 L C 0.421 177.317 176.870 0.043 0.000 1.138 196 L CA -0.464 54.387 54.840 0.018 0.000 0.832 196 L CB 0.383 42.510 42.059 0.114 0.000 1.124 196 L HN -0.026 nan 8.230 nan 0.000 0.454 197 D N 1.516 121.932 120.400 0.027 0.000 2.406 197 D HA -0.090 4.545 4.640 -0.007 0.000 0.234 197 D C 0.597 176.914 176.300 0.028 0.000 1.196 197 D CA 0.145 54.159 54.000 0.023 0.000 0.881 197 D CB 0.647 41.457 40.800 0.017 0.000 1.205 197 D HN 0.480 nan 8.370 nan 0.000 0.453 198 D N -0.213 120.193 120.400 0.009 0.000 2.310 198 D HA -0.110 4.526 4.640 -0.007 0.000 0.212 198 D C 0.720 177.004 176.300 -0.028 0.000 0.965 198 D CA 0.843 54.837 54.000 -0.011 0.000 0.879 198 D CB 0.068 40.857 40.800 -0.018 0.000 0.921 198 D HN 0.419 nan 8.370 nan 0.000 0.510 199 D N -0.755 119.639 120.400 -0.009 0.000 2.501 199 D HA 0.011 4.646 4.640 -0.007 0.000 0.224 199 D C -0.030 176.276 176.300 0.011 0.000 1.202 199 D CA -0.243 53.750 54.000 -0.012 0.000 0.829 199 D CB -0.482 40.313 40.800 -0.009 0.000 1.023 199 D HN 0.127 nan 8.370 nan 0.000 0.499 200 E N 0.687 120.907 120.200 0.033 0.000 2.113 200 E HA 0.364 4.710 4.350 -0.007 0.000 0.273 200 E C -0.655 176.010 176.600 0.110 0.000 0.924 200 E CA -0.461 55.977 56.400 0.063 0.000 0.764 200 E CB 1.080 30.817 29.700 0.061 0.000 1.104 200 E HN -0.120 nan 8.360 nan 0.000 0.406 201 S N 3.155 118.924 115.700 0.114 0.000 2.624 201 S HA 0.320 4.786 4.470 -0.007 0.000 0.263 201 S C -0.228 174.497 174.600 0.207 0.000 1.287 201 S CA -0.506 57.796 58.200 0.170 0.000 0.990 201 S CB 0.652 63.930 63.200 0.130 0.000 0.950 201 S HN 0.567 nan 8.310 nan 0.000 0.561 202 I N 1.153 121.880 120.570 0.261 0.000 2.439 202 I HA 0.395 4.561 4.170 -0.007 0.000 0.285 202 I C -1.002 175.205 176.117 0.150 0.000 1.021 202 I CA -0.495 60.953 61.300 0.248 0.000 1.091 202 I CB 0.846 39.061 38.000 0.358 0.000 1.242 202 I HN 0.651 nan 8.210 nan 0.000 0.439 203 C N 7.928 127.283 119.300 0.092 0.000 2.264 203 C HA 0.767 5.223 4.460 -0.007 0.000 0.324 203 C C -0.414 174.513 174.990 -0.105 0.000 1.267 203 C CA -0.322 58.667 59.018 -0.048 0.000 1.618 203 C CB -0.049 27.643 27.740 -0.079 0.000 2.278 203 C HN 0.588 nan 8.230 nan 0.000 0.499 204 V N 7.104 126.860 119.914 -0.263 0.000 2.398 204 V HA 0.459 4.575 4.120 -0.007 0.000 0.286 204 V C -0.381 175.561 176.094 -0.253 0.000 1.026 204 V CA -0.193 61.938 62.300 -0.281 0.000 0.868 204 V CB 1.238 32.673 31.823 -0.647 0.000 0.982 204 V HN 0.765 nan 8.190 nan 0.000 0.443 205 F N 3.944 123.900 119.950 0.009 0.000 2.415 205 F HA 0.620 5.143 4.527 -0.008 0.000 0.348 205 F C 0.108 176.014 175.800 0.177 0.000 1.119 205 F CA -0.593 57.485 58.000 0.130 0.000 1.069 205 F CB 1.736 40.922 39.000 0.311 0.000 1.124 205 F HN 0.164 nan 8.300 nan 0.000 0.472 206 V N 2.523 122.540 119.914 0.171 0.000 2.540 206 V HA 0.556 4.672 4.120 -0.007 0.000 0.302 206 V C 0.287 176.268 176.094 -0.188 0.000 1.035 206 V CA -1.120 61.232 62.300 0.087 0.000 0.873 206 V CB 1.724 33.554 31.823 0.011 0.000 0.992 206 V HN 0.885 nan 8.190 nan 0.000 0.428 207 G N 2.948 111.620 108.800 -0.213 0.000 2.354 207 G HA2 0.536 4.492 3.960 -0.007 0.000 0.266 207 G HA3 0.536 4.492 3.960 -0.007 0.000 0.266 207 G C 0.172 174.962 174.900 -0.184 0.000 1.242 207 G CA 0.543 45.349 45.100 -0.491 0.000 0.923 207 G HN 1.103 nan 8.290 nan 0.000 0.476 211 R N -1.029 119.493 120.500 0.036 0.000 2.733 211 R HA 0.648 4.984 4.340 -0.007 0.000 0.272 211 R C 0.089 176.431 176.300 0.070 0.000 1.029 211 R CA -0.215 55.913 56.100 0.046 0.000 0.888 211 R CB 0.656 30.973 30.300 0.028 0.000 1.251 211 R HN 1.920 nan 8.270 nan 0.000 0.464 212 G N 0.891 109.737 108.800 0.076 0.000 2.357 212 G HA2 -0.003 3.952 3.960 -0.007 0.000 0.643 212 G HA3 -0.003 3.952 3.960 -0.007 0.000 0.643 212 G C -1.578 173.385 174.900 0.104 0.000 1.358 212 G CA -1.066 44.088 45.100 0.090 0.000 0.986 212 G HN 0.539 nan 8.290 nan 0.000 0.620 213 K N 0.066 120.514 120.400 0.080 0.000 2.295 213 K HA 0.281 4.597 4.320 -0.007 0.000 0.270 213 K C -0.175 176.441 176.600 0.026 0.000 1.011 213 K CA -0.309 56.003 56.287 0.041 0.000 0.953 213 K CB 0.601 33.102 32.500 0.001 0.000 0.956 213 K HN 0.391 nan 8.250 nan 0.000 0.477 214 D N 2.348 122.698 120.400 -0.082 0.000 3.038 214 D HA -0.036 4.599 4.640 -0.007 0.000 0.243 214 D C 0.332 176.182 176.300 -0.751 0.000 1.245 214 D CA 0.258 54.015 54.000 -0.405 0.000 0.871 214 D CB -0.172 40.504 40.800 -0.207 0.000 1.089 214 D HN 0.450 nan 8.370 nan 0.000 0.464 215 N N 0.044 118.451 118.700 -0.488 0.000 2.230 215 N HA -0.088 4.648 4.740 -0.007 0.000 0.202 215 N C 1.221 176.533 175.510 -0.330 0.000 1.119 215 N CA -0.341 52.487 53.050 -0.370 0.000 0.851 215 N CB -0.697 37.685 38.487 -0.174 0.000 0.990 215 N HN 0.139 nan 8.380 nan 0.000 0.497 216 F N -0.705 119.225 119.950 -0.034 0.000 2.494 216 F HA 0.301 4.823 4.527 -0.007 0.000 0.298 216 F C 1.313 177.064 175.800 -0.083 0.000 1.106 216 F CA 0.183 58.167 58.000 -0.025 0.000 1.452 216 F CB -0.654 38.369 39.000 0.038 0.000 1.085 216 F HN 0.179 nan 8.300 nan 0.000 0.569 217 A N -0.697 122.055 122.820 -0.113 0.000 2.624 217 A HA 0.271 4.586 4.320 -0.007 0.000 0.287 217 A C 1.092 178.434 177.584 -0.403 0.000 1.087 217 A CA -0.181 51.697 52.037 -0.265 0.000 0.964 217 A CB -0.515 18.132 19.000 -0.588 0.000 1.231 217 A HN 0.118 nan 8.150 nan 0.000 0.551 218 D N 1.438 121.636 120.400 -0.336 0.000 2.218 218 D HA -0.177 4.459 4.640 -0.007 0.000 0.204 218 D C 1.991 178.111 176.300 -0.300 0.000 0.976 218 D CA 1.468 55.302 54.000 -0.278 0.000 0.853 218 D CB 0.069 40.739 40.800 -0.218 0.000 0.939 218 D HN 0.760 nan 8.370 nan 0.000 0.481 219 E N -0.044 119.882 120.200 -0.458 0.000 2.265 219 E HA -0.204 4.142 4.350 -0.007 0.000 0.196 219 E C 1.262 177.568 176.600 -0.489 0.000 0.996 219 E CA 0.994 57.072 56.400 -0.536 0.000 0.832 219 E CB -0.547 28.692 29.700 -0.768 0.000 0.756 219 E HN 0.519 nan 8.360 nan 0.000 0.491 220 Y N 0.877 121.068 120.300 -0.182 0.000 2.535 220 Y HA 0.164 4.710 4.550 -0.007 0.000 0.266 220 Y C 1.426 177.257 175.900 -0.115 0.000 1.088 220 Y CA -0.168 57.839 58.100 -0.156 0.000 1.285 220 Y CB 1.002 39.306 38.460 -0.261 0.000 1.166 220 Y HN -0.075 nan 8.280 nan 0.000 0.525 221 V N -1.033 118.848 119.914 -0.055 0.000 2.769 221 V HA 0.406 4.522 4.120 -0.007 0.000 0.312 221 V C -0.195 175.894 176.094 -0.010 0.000 1.058 221 V CA -0.637 61.663 62.300 -0.000 0.000 0.952 221 V CB 1.883 33.692 31.823 -0.024 0.000 1.019 221 V HN 0.277 nan 8.190 nan 0.000 0.445 222 D N 0.623 121.043 120.400 0.032 0.000 2.431 222 D HA 0.237 4.873 4.640 -0.007 0.000 0.213 222 D C 0.214 176.531 176.300 0.028 0.000 1.130 222 D CA 0.243 54.255 54.000 0.020 0.000 0.834 222 D CB 0.488 41.306 40.800 0.030 0.000 0.985 222 D HN 0.871 nan 8.370 nan 0.000 0.504 223 E N -0.074 120.152 120.200 0.042 0.000 2.352 223 E HA 0.406 4.751 4.350 -0.007 0.000 0.280 223 E C -1.486 175.134 176.600 0.033 0.000 0.930 223 E CA -0.816 55.617 56.400 0.055 0.000 0.765 223 E CB 1.783 31.555 29.700 0.120 0.000 1.219 223 E HN -0.159 nan 8.360 nan 0.000 0.434 224 K N 1.992 122.398 120.400 0.010 0.000 2.371 224 K HA 0.565 4.880 4.320 -0.007 0.000 0.251 224 K C -1.057 175.537 176.600 -0.010 0.000 0.934 224 K CA -0.969 55.310 56.287 -0.013 0.000 0.798 224 K CB 2.393 34.866 32.500 -0.046 0.000 1.204 224 K HN 0.393 nan 8.250 nan 0.000 0.427 225 V N -1.684 118.216 119.914 -0.023 0.000 2.876 225 V HA 0.836 4.952 4.120 -0.007 0.000 0.312 225 V C -0.121 175.966 176.094 -0.011 0.000 1.085 225 V CA -0.791 61.490 62.300 -0.032 0.000 0.945 225 V CB 1.746 33.514 31.823 -0.091 0.000 1.017 225 V HN 0.804 nan 8.190 nan 0.000 0.428 226 G N 1.391 110.182 108.800 -0.014 0.000 2.410 226 G HA2 0.616 4.572 3.960 -0.007 0.000 0.330 226 G HA3 0.616 4.572 3.960 -0.007 0.000 0.330 226 G C -0.098 174.815 174.900 0.022 0.000 1.142 226 G CA -0.790 44.315 45.100 0.008 0.000 0.902 226 G HN 0.934 nan 8.290 nan 0.000 0.491 227 L N 0.149 121.407 121.223 0.059 0.000 2.817 227 L HA 0.354 4.690 4.340 -0.007 0.000 0.248 227 L C 0.861 177.753 176.870 0.035 0.000 1.133 227 L CA 0.134 55.005 54.840 0.052 0.000 0.935 227 L CB 0.713 42.829 42.059 0.094 0.000 1.266 227 L HN 0.518 nan 8.230 nan 0.000 0.535 228 S N -1.111 114.616 115.700 0.044 0.000 2.552 228 S HA 0.301 4.767 4.470 -0.007 0.000 0.272 228 S C -0.310 174.296 174.600 0.011 0.000 1.150 228 S CA -0.655 57.549 58.200 0.006 0.000 0.849 228 S CB 1.172 64.418 63.200 0.077 0.000 1.113 228 S HN 0.062 nan 8.310 nan 0.000 0.458 229 N N 1.002 119.613 118.700 -0.147 0.000 2.461 229 N HA 0.122 4.858 4.740 -0.007 0.000 0.188 229 N C -0.644 174.946 175.510 0.133 0.000 1.134 229 N CA 0.553 53.548 53.050 -0.091 0.000 0.878 229 N CB -0.030 38.320 38.487 -0.229 0.000 0.972 229 N HN 0.575 nan 8.380 nan 0.000 0.456 230 Y N 0.778 121.229 120.300 0.251 0.000 2.387 230 Y HA 0.378 4.923 4.550 -0.007 0.000 0.330 230 Y C -2.031 173.880 175.900 0.020 0.000 1.133 230 Y CA -2.734 55.444 58.100 0.130 0.000 1.152 230 Y CB 0.955 39.435 38.460 0.033 0.000 1.215 230 Y HN -0.148 nan 8.280 nan 0.000 0.466 231 P HA 0.110 nan 4.420 nan 0.000 0.271 231 P C -0.922 176.329 177.300 -0.081 0.000 1.220 231 P CA 0.241 63.096 63.100 -0.409 0.000 0.768 231 P CB 0.510 31.830 31.700 -0.634 0.000 0.848 232 L N 1.400 122.621 121.223 -0.003 0.000 2.322 232 L HA 0.453 4.789 4.340 -0.007 0.000 0.269 232 L C 0.763 177.637 176.870 0.007 0.000 1.012 232 L CA -0.866 53.991 54.840 0.029 0.000 0.815 232 L CB 1.409 43.514 42.059 0.076 0.000 1.295 232 L HN 0.256 nan 8.230 nan 0.000 0.438 233 S N 0.136 115.835 115.700 -0.000 0.000 2.600 233 S HA 0.230 4.696 4.470 -0.007 0.000 0.265 233 S C 1.048 175.655 174.600 0.012 0.000 1.325 233 S CA 0.012 58.209 58.200 -0.005 0.000 1.002 233 S CB 1.606 64.794 63.200 -0.021 0.000 0.921 233 S HN 0.742 nan 8.310 nan 0.000 0.554 234 A N 1.877 124.702 122.820 0.008 0.000 1.933 234 A HA -0.097 4.219 4.320 -0.007 0.000 0.218 234 A C 2.293 179.882 177.584 0.007 0.000 1.175 234 A CA 1.836 53.882 52.037 0.014 0.000 0.628 234 A CB -1.182 17.817 19.000 -0.003 0.000 0.814 234 A HN 0.866 nan 8.150 nan 0.000 0.444 235 S N -0.202 115.492 115.700 -0.010 0.000 2.382 235 S HA -0.135 4.331 4.470 -0.007 0.000 0.228 235 S C 1.723 176.323 174.600 0.000 0.000 1.027 235 S CA 1.486 59.676 58.200 -0.017 0.000 0.991 235 S CB -0.963 62.212 63.200 -0.042 0.000 0.823 235 S HN 0.259 nan 8.310 nan 0.000 0.469 236 V N 2.496 122.413 119.914 0.006 0.000 2.358 236 V HA -0.057 4.058 4.120 -0.007 0.000 0.246 236 V C 3.120 179.241 176.094 0.045 0.000 1.047 236 V CA 1.534 63.844 62.300 0.018 0.000 1.035 236 V CB -1.491 30.343 31.823 0.018 0.000 0.658 236 V HN 0.660 nan 8.190 nan 0.000 0.452 237 A N -0.875 121.980 122.820 0.058 0.000 1.898 237 A HA -0.244 4.071 4.320 -0.007 0.000 0.216 237 A C 2.390 180.039 177.584 0.109 0.000 1.181 237 A CA 2.092 54.184 52.037 0.091 0.000 0.620 237 A CB -1.161 17.895 19.000 0.092 0.000 0.819 237 A HN 0.572 nan 8.150 nan 0.000 0.442 238 C N -1.154 118.189 119.300 0.071 0.000 2.398 238 C HA -0.125 4.331 4.460 -0.007 0.000 0.276 238 C C 3.325 178.374 174.990 0.098 0.000 1.222 238 C CA 1.624 60.685 59.018 0.072 0.000 1.746 238 C CB -1.202 26.556 27.740 0.029 0.000 2.039 238 C HN 0.689 nan 8.230 nan 0.000 0.470 239 S N -0.024 115.716 115.700 0.067 0.000 2.368 239 S HA -0.167 4.299 4.470 -0.007 0.000 0.225 239 S C 1.904 176.554 174.600 0.083 0.000 1.030 239 S CA 1.506 59.742 58.200 0.061 0.000 0.999 239 S CB -0.241 62.973 63.200 0.024 0.000 0.844 239 S HN 0.650 nan 8.310 nan 0.000 0.459 240 K N -0.459 119.989 120.400 0.079 0.000 2.063 240 K HA -0.092 4.224 4.320 -0.007 0.000 0.208 240 K C 1.847 178.497 176.600 0.082 0.000 1.048 240 K CA 1.638 57.968 56.287 0.072 0.000 0.928 240 K CB -0.385 32.153 32.500 0.063 0.000 0.713 240 K HN 0.423 nan 8.250 nan 0.000 0.442 241 F N 1.267 121.222 119.950 0.009 0.000 2.146 241 F HA -0.244 4.279 4.527 -0.007 0.000 0.298 241 F C 2.358 178.136 175.800 -0.036 0.000 1.096 241 F CA 1.092 59.078 58.000 -0.023 0.000 1.275 241 F CB -0.151 38.828 39.000 -0.034 0.000 1.008 241 F HN 0.038 nan 8.300 nan 0.000 0.480 242 C N -0.492 118.912 119.300 0.174 0.000 2.413 242 C HA -0.255 4.201 4.460 -0.007 0.000 0.276 242 C C 2.873 177.872 174.990 0.014 0.000 1.248 242 C CA 1.529 60.599 59.018 0.086 0.000 1.742 242 C CB -1.581 26.214 27.740 0.092 0.000 2.017 242 C HN 0.554 nan 8.230 nan 0.000 0.481 243 H N 0.685 119.723 119.070 -0.054 0.000 2.326 243 H HA -0.082 4.469 4.556 -0.007 0.000 0.301 243 H C 2.398 177.649 175.328 -0.128 0.000 1.081 243 H CA 2.022 58.029 56.048 -0.069 0.000 1.334 243 H CB -0.551 29.182 29.762 -0.049 0.000 1.385 243 H HN 0.467 nan 8.280 nan 0.000 0.504 244 G N 0.189 108.884 108.800 -0.176 0.000 2.418 244 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.217 244 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.217 244 G C 1.954 176.606 174.900 -0.414 0.000 1.158 244 G CA 1.067 45.979 45.100 -0.313 0.000 0.771 244 G HN 0.569 nan 8.290 nan 0.000 0.545 245 A N 1.034 123.577 122.820 -0.462 0.000 1.877 245 A HA -0.016 4.300 4.320 -0.007 0.000 0.216 245 A C 2.142 179.468 177.584 -0.431 0.000 1.186 245 A CA 1.930 53.595 52.037 -0.620 0.000 0.620 245 A CB -0.448 18.198 19.000 -0.589 0.000 0.822 245 A HN 0.446 nan 8.150 nan 0.000 0.443 246 E N -0.434 119.630 120.200 -0.227 0.000 2.070 246 E HA -0.253 4.093 4.350 -0.007 0.000 0.197 246 E C 1.787 178.312 176.600 -0.125 0.000 1.004 246 E CA 1.263 57.602 56.400 -0.102 0.000 0.805 246 E CB -0.202 29.441 29.700 -0.094 0.000 0.744 246 E HN 0.637 nan 8.360 nan 0.000 0.451 247 D N 0.338 120.586 120.400 -0.254 0.000 2.078 247 D HA -0.134 4.501 4.640 -0.007 0.000 0.193 247 D C 1.965 178.195 176.300 -0.117 0.000 0.990 247 D CA 1.674 55.544 54.000 -0.216 0.000 0.827 247 D CB -0.244 40.368 40.800 -0.313 0.000 0.975 247 D HN 0.127 nan 8.370 nan 0.000 0.451 248 A N -0.169 122.552 122.820 -0.165 0.000 1.940 248 A HA -0.171 4.145 4.320 -0.007 0.000 0.219 248 A C 1.795 179.454 177.584 0.125 0.000 1.176 248 A CA 1.287 53.271 52.037 -0.088 0.000 0.631 248 A CB -1.026 17.834 19.000 -0.233 0.000 0.814 248 A HN 0.422 nan 8.150 nan 0.000 0.446 249 W N -0.254 121.023 121.300 -0.037 0.000 3.290 249 W HA 0.245 4.900 4.660 -0.007 0.000 0.287 249 W C 0.130 176.635 176.519 -0.023 0.000 1.288 249 W CA -0.364 56.968 57.345 -0.021 0.000 1.725 249 W CB -0.844 28.612 29.460 -0.007 0.000 1.103 249 W HN 0.464 nan 8.180 nan 0.000 0.670 250 N N 0.476 119.268 118.700 0.153 0.000 2.738 250 N HA -0.215 4.521 4.740 -0.007 0.000 0.249 250 N C -0.111 175.443 175.510 0.074 0.000 1.047 250 N CA 1.041 54.139 53.050 0.079 0.000 0.707 250 N CB -1.872 36.653 38.487 0.064 0.000 0.937 250 N HN 0.197 nan 8.380 nan 0.000 0.545 251 I N 0.000 120.618 120.570 0.080 0.000 2.984 251 I HA 0.000 4.166 4.170 -0.007 0.000 0.288 251 I CA 0.000 61.342 61.300 0.070 0.000 1.566 251 I CB 0.000 38.063 38.000 0.105 0.000 1.214 251 I HN 0.000 nan 8.210 nan 0.000 0.494