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 3a2c_1_A DATA FIRST_RESID 47 DATA SEQUENCE HVKSGLQIKK NAIIDDYKVT SQVLGLGING KVLQIFNKRT QEKFALKMLQ DATA SEQUENCE DCPKARREVE LHWRASQCPH IVRIVDVYEN LYAGRKCLLI VMECLDGGEL DATA SEQUENCE FSRIQDRGDQ AFTEREASEI MKSIGEAIQY LHSINIAHRD VKPENLLYTS DATA SEQUENCE KRPNAILKLT DFGFAKETTS XXXXXXXXXX XXXVAPEVLX XXXYDKSCDM DATA SEQUENCE WSLGVIMYIL LCGYPPFYXX XXXXXSPGMK TRIRMGQYEF PNPEWSEVSE DATA SEQUENCE EVKMLIRNLL KTEPTQRMTI TEFMNHPWIM QSTKVPQTPL HTSRVLKE 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 47 H HA 0.000 nan 4.556 nan 0.000 0.296 47 H C 0.000 175.347 175.328 0.032 0.000 0.993 47 H CA 0.000 56.065 56.048 0.028 0.000 1.023 47 H CB 0.000 29.775 29.762 0.022 0.000 1.292 48 V N 2.541 122.533 119.914 0.129 0.000 2.614 48 V HA 0.299 4.419 4.120 -0.000 0.000 0.291 48 V C -0.456 175.637 176.094 -0.002 0.000 1.049 48 V CA 0.017 62.356 62.300 0.064 0.000 1.038 48 V CB 0.826 32.679 31.823 0.051 0.000 0.980 48 V HN 0.665 nan 8.190 nan 0.000 0.481 49 K N 4.331 124.749 120.400 0.031 0.000 2.281 49 K HA 0.463 4.783 4.320 -0.000 0.000 0.242 49 K C -0.201 176.449 176.600 0.084 0.000 0.971 49 K CA -0.382 55.918 56.287 0.021 0.000 0.834 49 K CB 1.940 34.448 32.500 0.013 0.000 1.181 49 K HN 0.829 nan 8.250 nan 0.000 0.435 50 S N 0.043 115.811 115.700 0.112 0.000 2.564 50 S HA 0.274 4.744 4.470 -0.000 0.000 0.278 50 S C 0.619 175.379 174.600 0.266 0.000 1.333 50 S CA -0.551 57.737 58.200 0.146 0.000 1.048 50 S CB 0.808 64.085 63.200 0.129 0.000 0.900 50 S HN 0.653 nan 8.310 nan 0.000 0.505 51 G N 1.103 110.000 108.800 0.161 0.000 2.653 51 G HA2 0.408 4.368 3.960 -0.000 0.000 0.265 51 G HA3 0.408 4.368 3.960 -0.000 0.000 0.265 51 G C -0.475 174.373 174.900 -0.088 0.000 1.237 51 G CA -0.841 44.344 45.100 0.142 0.000 0.946 51 G HN 0.930 nan 8.290 nan 0.000 0.522 52 L N -0.344 120.639 121.223 -0.400 0.000 2.283 52 L HA 0.432 4.772 4.340 -0.000 0.000 0.287 52 L C 0.284 176.805 176.870 -0.582 0.000 1.073 52 L CA -0.355 53.882 54.840 -1.005 0.000 0.822 52 L CB 1.148 42.577 42.059 -1.050 0.000 1.186 52 L HN 0.495 nan 8.230 nan 0.000 0.436 53 Q N 5.213 124.672 119.800 -0.567 0.000 2.509 53 Q HA 0.408 4.748 4.340 -0.000 0.000 0.230 53 Q C -0.784 174.996 176.000 -0.366 0.000 1.089 53 Q CA -0.157 55.431 55.803 -0.358 0.000 0.901 53 Q CB 0.313 28.895 28.738 -0.260 0.000 1.208 53 Q HN 0.768 nan 8.270 nan 0.000 0.529 54 I N 3.899 124.284 120.570 -0.310 0.000 2.587 54 I HA -0.016 4.154 4.170 -0.000 0.000 0.284 54 I C 0.428 176.401 176.117 -0.240 0.000 1.134 54 I CA 0.335 61.470 61.300 -0.274 0.000 1.410 54 I CB 0.416 38.303 38.000 -0.189 0.000 1.392 54 I HN 0.435 nan 8.210 nan 0.000 0.545 55 K N 5.888 126.089 120.400 -0.333 0.000 2.218 55 K HA 0.167 4.487 4.320 -0.000 0.000 0.276 55 K C 0.435 176.988 176.600 -0.079 0.000 1.022 55 K CA -0.517 55.603 56.287 -0.278 0.000 0.946 55 K CB 1.266 33.426 32.500 -0.566 0.000 1.000 55 K HN 0.292 nan 8.250 nan 0.000 0.468 56 K N 1.120 121.519 120.400 -0.002 0.000 2.367 56 K HA 0.024 4.344 4.320 -0.000 0.000 0.195 56 K C -0.025 176.632 176.600 0.096 0.000 1.060 56 K CA 0.192 56.507 56.287 0.046 0.000 1.022 56 K CB 0.002 32.507 32.500 0.008 0.000 0.894 56 K HN 0.705 nan 8.250 nan 0.000 0.540 57 N N -0.075 118.696 118.700 0.119 0.000 2.371 57 N HA 0.199 4.939 4.740 -0.000 0.000 0.243 57 N C -0.367 175.234 175.510 0.151 0.000 1.287 57 N CA -0.215 52.905 53.050 0.117 0.000 0.911 57 N CB 0.584 39.134 38.487 0.104 0.000 1.142 57 N HN -0.018 nan 8.380 nan 0.000 0.451 58 A N 0.682 123.543 122.820 0.067 0.000 2.440 58 A HA 0.137 4.457 4.320 -0.000 0.000 0.251 58 A C 1.144 178.674 177.584 -0.091 0.000 1.089 58 A CA -0.672 51.369 52.037 0.006 0.000 0.779 58 A CB -0.372 18.630 19.000 0.004 0.000 1.022 58 A HN 0.923 nan 8.150 nan 0.000 0.492 59 I N 2.682 123.084 120.570 -0.280 0.000 2.361 59 I HA -0.224 3.946 4.170 -0.000 0.000 0.251 59 I C 1.912 177.905 176.117 -0.208 0.000 1.133 59 I CA 1.897 62.825 61.300 -0.619 0.000 1.413 59 I CB -0.042 37.532 38.000 -0.711 0.000 1.073 59 I HN 0.847 nan 8.210 nan 0.000 0.424 60 I N -2.277 118.230 120.570 -0.104 0.000 2.916 60 I HA -0.168 4.002 4.170 -0.000 0.000 0.267 60 I C 1.563 177.667 176.117 -0.021 0.000 1.263 60 I CA 0.992 62.275 61.300 -0.028 0.000 1.471 60 I CB -0.713 37.282 38.000 -0.008 0.000 1.089 60 I HN 0.060 nan 8.210 nan 0.000 0.468 61 D N 2.056 122.438 120.400 -0.030 0.000 2.178 61 D HA -0.158 4.482 4.640 -0.000 0.000 0.201 61 D C 1.477 177.743 176.300 -0.056 0.000 0.980 61 D CA 1.382 55.369 54.000 -0.023 0.000 0.842 61 D CB -0.051 40.749 40.800 0.001 0.000 0.948 61 D HN 0.551 nan 8.370 nan 0.000 0.472 62 D N -1.821 118.521 120.400 -0.096 0.000 2.422 62 D HA 0.048 4.688 4.640 -0.000 0.000 0.218 62 D C 0.120 176.124 176.300 -0.494 0.000 1.047 62 D CA 0.310 54.136 54.000 -0.289 0.000 0.885 62 D CB 0.647 41.272 40.800 -0.293 0.000 1.035 62 D HN 0.222 nan 8.370 nan 0.000 0.502 63 Y N 0.144 120.412 120.300 -0.053 0.000 2.605 63 Y HA 0.379 4.929 4.550 -0.000 0.000 0.343 63 Y C 0.266 176.170 175.900 0.006 0.000 1.036 63 Y CA -1.107 56.986 58.100 -0.011 0.000 1.065 63 Y CB 1.412 39.841 38.460 -0.051 0.000 1.288 63 Y HN -0.511 nan 8.280 nan 0.000 0.481 64 K N 1.949 122.493 120.400 0.240 0.000 2.222 64 K HA 0.362 4.682 4.320 -0.000 0.000 0.243 64 K C -1.076 175.613 176.600 0.147 0.000 1.160 64 K CA -0.182 56.206 56.287 0.167 0.000 1.090 64 K CB -0.054 32.554 32.500 0.181 0.000 1.694 64 K HN 0.289 nan 8.250 nan 0.000 0.361 65 V N 1.014 120.978 119.914 0.083 0.000 2.686 65 V HA 0.237 4.357 4.120 -0.000 0.000 0.295 65 V C 0.633 176.746 176.094 0.031 0.000 1.057 65 V CA -0.507 61.808 62.300 0.025 0.000 1.012 65 V CB 1.572 33.369 31.823 -0.043 0.000 1.006 65 V HN 0.487 nan 8.190 nan 0.000 0.477 66 T N 1.313 115.882 114.554 0.025 0.000 2.916 66 T HA 0.297 4.647 4.350 -0.000 0.000 0.292 66 T C 1.146 175.865 174.700 0.032 0.000 1.064 66 T CA -0.042 62.079 62.100 0.035 0.000 1.011 66 T CB 1.933 70.828 68.868 0.045 0.000 1.152 66 T HN 0.724 nan 8.240 nan 0.000 0.510 67 S N 1.301 117.030 115.700 0.049 0.000 2.370 67 S HA -0.173 4.297 4.470 -0.000 0.000 0.226 67 S C 2.029 176.664 174.600 0.059 0.000 1.033 67 S CA 1.558 59.802 58.200 0.073 0.000 1.011 67 S CB -0.254 62.988 63.200 0.070 0.000 0.852 67 S HN 0.699 nan 8.310 nan 0.000 0.457 68 Q N 0.490 120.315 119.800 0.042 0.000 2.061 68 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 68 Q C 2.548 178.559 176.000 0.019 0.000 0.984 68 Q CA 1.856 57.680 55.803 0.034 0.000 0.846 68 Q CB -0.642 28.116 28.738 0.033 0.000 0.902 68 Q HN 0.695 nan 8.270 nan 0.000 0.421 69 V N -1.929 117.988 119.914 0.006 0.000 2.488 69 V HA -0.121 3.999 4.120 -0.000 0.000 0.246 69 V C 2.036 178.086 176.094 -0.073 0.000 1.046 69 V CA 1.091 63.379 62.300 -0.021 0.000 1.053 69 V CB -0.725 31.087 31.823 -0.018 0.000 0.679 69 V HN 0.241 nan 8.190 nan 0.000 0.458 70 L N 1.414 122.577 121.223 -0.100 0.000 2.191 70 L HA 0.006 4.346 4.340 -0.000 0.000 0.212 70 L C 2.761 179.486 176.870 -0.242 0.000 1.103 70 L CA 1.635 56.316 54.840 -0.266 0.000 0.769 70 L CB -1.063 40.830 42.059 -0.277 0.000 0.908 70 L HN 0.521 nan 8.230 nan 0.000 0.438 71 G N -0.170 108.615 108.800 -0.026 0.000 2.394 71 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.215 71 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.215 71 G C 1.611 176.516 174.900 0.008 0.000 1.165 71 G CA 0.327 45.461 45.100 0.057 0.000 0.784 71 G HN 0.210 nan 8.290 nan 0.000 0.535 72 L N 0.718 121.933 121.223 -0.013 0.000 2.072 72 L HA 0.120 4.460 4.340 -0.000 0.000 0.205 72 L C 3.172 180.022 176.870 -0.033 0.000 1.079 72 L CA 0.849 55.683 54.840 -0.011 0.000 0.752 72 L CB -0.588 41.468 42.059 -0.005 0.000 0.906 72 L HN 0.297 nan 8.230 nan 0.000 0.436 73 G N 0.414 109.172 108.800 -0.071 0.000 2.476 73 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.218 73 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.218 73 G C 1.520 176.371 174.900 -0.082 0.000 1.164 73 G CA 0.905 45.952 45.100 -0.088 0.000 0.768 73 G HN 0.261 nan 8.290 nan 0.000 0.560 74 I N 1.335 121.844 120.570 -0.102 0.000 2.567 74 I HA -0.066 4.104 4.170 -0.000 0.000 0.257 74 I C 1.401 177.516 176.117 -0.004 0.000 1.184 74 I CA 0.727 61.996 61.300 -0.052 0.000 1.451 74 I CB -0.167 37.837 38.000 0.006 0.000 1.089 74 I HN 0.047 nan 8.210 nan 0.000 0.441 75 N N 0.640 119.339 118.700 -0.002 0.000 2.322 75 N HA 0.161 4.901 4.740 -0.000 0.000 0.194 75 N C 1.315 176.828 175.510 0.004 0.000 1.126 75 N CA 0.891 53.947 53.050 0.011 0.000 0.845 75 N CB 0.540 39.038 38.487 0.018 0.000 0.976 75 N HN 0.477 nan 8.380 nan 0.000 0.475 76 G N 0.342 109.137 108.800 -0.008 0.000 2.176 76 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.232 76 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.232 76 G C 0.124 175.020 174.900 -0.006 0.000 0.986 76 G CA -0.344 44.751 45.100 -0.008 0.000 0.643 76 G HN 0.098 nan 8.290 nan 0.000 0.522 77 K N 0.721 121.116 120.400 -0.008 0.000 2.270 77 K HA 0.494 4.814 4.320 -0.000 0.000 0.276 77 K C 0.455 177.047 176.600 -0.014 0.000 1.023 77 K CA -0.275 56.009 56.287 -0.005 0.000 0.955 77 K CB 1.620 34.118 32.500 -0.003 0.000 0.975 77 K HN 0.090 nan 8.250 nan 0.000 0.471 78 V N 5.997 125.907 119.914 -0.006 0.000 2.406 78 V HA 0.268 4.388 4.120 -0.000 0.000 0.272 78 V C 0.417 176.500 176.094 -0.018 0.000 1.043 78 V CA -0.489 61.804 62.300 -0.013 0.000 0.915 78 V CB 0.607 32.431 31.823 0.002 0.000 0.988 78 V HN 0.504 nan 8.190 nan 0.000 0.466 79 L N 3.953 125.154 121.223 -0.036 0.000 2.304 79 L HA 0.630 4.970 4.340 -0.000 0.000 0.268 79 L C -0.137 176.696 176.870 -0.062 0.000 1.010 79 L CA -0.717 54.101 54.840 -0.036 0.000 0.813 79 L CB 1.621 43.658 42.059 -0.037 0.000 1.315 79 L HN 0.534 nan 8.230 nan 0.000 0.445 80 Q N 2.039 121.798 119.800 -0.067 0.000 2.256 80 Q HA 0.700 5.040 4.340 -0.000 0.000 0.257 80 Q C -1.129 174.743 176.000 -0.214 0.000 0.936 80 Q CA -0.503 55.205 55.803 -0.158 0.000 0.903 80 Q CB 1.934 30.584 28.738 -0.145 0.000 1.263 80 Q HN 0.600 nan 8.270 nan 0.000 0.440 81 I N -1.187 119.160 120.570 -0.372 0.000 3.354 81 I HA 0.672 4.842 4.170 -0.000 0.000 0.316 81 I C -1.538 174.275 176.117 -0.505 0.000 1.182 81 I CA -1.282 59.863 61.300 -0.258 0.000 0.942 81 I CB 2.050 40.003 38.000 -0.078 0.000 1.299 81 I HN 0.498 nan 8.210 nan 0.000 0.473 82 F N 0.858 120.947 119.950 0.232 0.000 2.569 82 F HA 0.403 4.930 4.527 -0.000 0.000 0.312 82 F C 0.019 176.042 175.800 0.371 0.000 1.109 82 F CA -0.741 57.433 58.000 0.291 0.000 0.919 82 F CB 1.537 40.631 39.000 0.157 0.000 1.211 82 F HN 0.512 nan 8.300 nan 0.000 0.446 83 N N 2.915 121.954 118.700 0.564 0.000 2.468 83 N HA 0.042 4.782 4.740 -0.000 0.000 0.265 83 N C 0.608 176.198 175.510 0.133 0.000 1.199 83 N CA 0.264 53.456 53.050 0.237 0.000 0.928 83 N CB 1.045 39.688 38.487 0.259 0.000 1.059 83 N HN 0.745 nan 8.380 nan 0.000 0.467 84 K N 2.883 123.283 120.400 0.000 0.000 2.057 84 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 84 K C 1.737 178.342 176.600 0.009 0.000 1.050 84 K CA 1.066 57.363 56.287 0.017 0.000 0.935 84 K CB 0.023 32.510 32.500 -0.021 0.000 0.715 84 K HN 0.421 nan 8.250 nan 0.000 0.439 85 R N 0.742 121.228 120.500 -0.022 0.000 2.105 85 R HA -0.087 4.253 4.340 -0.000 0.000 0.239 85 R C 1.386 177.703 176.300 0.028 0.000 1.135 85 R CA 2.109 58.205 56.100 -0.006 0.000 0.967 85 R CB -0.430 29.855 30.300 -0.025 0.000 0.861 85 R HN 0.046 nan 8.270 nan 0.000 0.442 86 T N -1.260 113.332 114.554 0.063 0.000 2.959 86 T HA 0.100 4.450 4.350 -0.000 0.000 0.254 86 T C -0.029 174.740 174.700 0.116 0.000 1.003 86 T CA 0.319 62.474 62.100 0.091 0.000 0.950 86 T CB 0.440 69.383 68.868 0.126 0.000 1.090 86 T HN 0.230 nan 8.240 nan 0.000 0.503 87 Q N 1.375 121.263 119.800 0.146 0.000 2.393 87 Q HA -0.197 4.143 4.340 -0.000 0.000 0.235 87 Q C 0.164 176.324 176.000 0.267 0.000 0.823 87 Q CA 1.011 56.921 55.803 0.178 0.000 1.284 87 Q CB -1.411 27.373 28.738 0.077 0.000 1.669 87 Q HN 0.728 nan 8.270 nan 0.000 0.597 88 E N 0.555 120.908 120.200 0.255 0.000 2.374 88 E HA 0.165 4.515 4.350 -0.000 0.000 0.260 88 E C -0.149 176.572 176.600 0.200 0.000 1.101 88 E CA -0.340 56.171 56.400 0.185 0.000 0.907 88 E CB 0.533 30.298 29.700 0.109 0.000 1.014 88 E HN 0.213 nan 8.360 nan 0.000 0.427 89 K N 2.797 123.133 120.400 -0.107 0.000 2.156 89 K HA 0.326 4.646 4.320 -0.000 0.000 0.250 89 K C -1.540 174.664 176.600 -0.661 0.000 0.955 89 K CA -0.344 55.732 56.287 -0.352 0.000 0.855 89 K CB 0.801 33.072 32.500 -0.382 0.000 1.101 89 K HN 0.394 nan 8.250 nan 0.000 0.434 90 F N -0.473 119.306 119.950 -0.285 0.000 2.715 90 F HA 0.547 5.074 4.527 -0.000 0.000 0.318 90 F C -0.629 175.030 175.800 -0.234 0.000 1.141 90 F CA -0.948 56.940 58.000 -0.186 0.000 0.950 90 F CB 2.011 40.929 39.000 -0.136 0.000 1.374 90 F HN 0.701 nan 8.300 nan 0.000 0.477 91 A N 1.361 124.216 122.820 0.057 0.000 2.337 91 A HA 0.826 5.146 4.320 -0.000 0.000 0.329 91 A C -1.945 175.603 177.584 -0.060 0.000 1.146 91 A CA -0.590 51.429 52.037 -0.030 0.000 0.800 91 A CB 1.439 20.433 19.000 -0.010 0.000 1.220 91 A HN 0.681 nan 8.150 nan 0.000 0.472 92 L N 2.000 123.169 121.223 -0.090 0.000 2.362 92 L HA 0.704 5.044 4.340 -0.000 0.000 0.275 92 L C -0.240 176.585 176.870 -0.076 0.000 0.998 92 L CA -0.260 54.511 54.840 -0.115 0.000 0.820 92 L CB 1.641 43.605 42.059 -0.160 0.000 1.270 92 L HN 0.761 nan 8.230 nan 0.000 0.415 93 K N 4.941 125.303 120.400 -0.064 0.000 2.378 93 K HA 0.740 5.060 4.320 -0.000 0.000 0.252 93 K C -1.601 174.964 176.600 -0.057 0.000 0.931 93 K CA -0.765 55.494 56.287 -0.047 0.000 0.794 93 K CB 1.949 34.440 32.500 -0.015 0.000 1.181 93 K HN 0.608 nan 8.250 nan 0.000 0.425 94 M N 4.385 123.947 119.600 -0.063 0.000 2.294 94 M HA 0.443 4.923 4.480 -0.000 0.000 0.335 94 M C -0.966 175.309 176.300 -0.042 0.000 1.079 94 M CA -0.864 54.394 55.300 -0.071 0.000 0.982 94 M CB 1.421 33.949 32.600 -0.121 0.000 1.651 94 M HN 0.486 nan 8.290 nan 0.000 0.437 95 L N 1.715 122.922 121.223 -0.027 0.000 2.370 95 L HA 0.460 4.800 4.340 -0.000 0.000 0.266 95 L C -0.189 176.683 176.870 0.003 0.000 1.002 95 L CA -0.893 53.941 54.840 -0.010 0.000 0.818 95 L CB 2.322 44.377 42.059 -0.006 0.000 1.325 95 L HN 0.681 nan 8.230 nan 0.000 0.418 96 Q N 1.661 121.470 119.800 0.015 0.000 2.297 96 Q HA 0.014 4.354 4.340 -0.000 0.000 0.267 96 Q C -0.746 175.267 176.000 0.022 0.000 1.006 96 Q CA -0.249 55.571 55.803 0.029 0.000 0.896 96 Q CB 1.060 29.818 28.738 0.034 0.000 1.186 96 Q HN 0.363 nan 8.270 nan 0.000 0.392 97 D N 2.796 123.210 120.400 0.024 0.000 2.434 97 D HA 0.119 4.759 4.640 -0.000 0.000 0.252 97 D C -0.724 175.585 176.300 0.016 0.000 1.185 97 D CA 0.074 54.084 54.000 0.017 0.000 0.886 97 D CB 0.071 40.881 40.800 0.017 0.000 1.148 97 D HN 0.608 nan 8.370 nan 0.000 0.483 98 C N 3.509 122.817 119.300 0.013 0.000 3.231 98 C HA 0.509 4.969 4.460 -0.000 0.000 0.343 98 C C -2.053 172.946 174.990 0.015 0.000 1.349 98 C CA -0.868 58.158 59.018 0.014 0.000 1.209 98 C CB 1.203 28.954 27.740 0.017 0.000 1.475 98 C HN 0.406 nan 8.230 nan 0.000 0.460 99 P HA -0.105 nan 4.420 nan 0.000 0.217 99 P C 1.297 178.610 177.300 0.022 0.000 1.150 99 P CA 1.977 65.087 63.100 0.017 0.000 0.832 99 P CB 0.125 31.836 31.700 0.017 0.000 0.787 100 K N 0.214 120.629 120.400 0.025 0.000 2.025 100 K HA -0.026 4.294 4.320 -0.000 0.000 0.207 100 K C 2.344 178.960 176.600 0.026 0.000 1.049 100 K CA 1.520 57.825 56.287 0.030 0.000 0.933 100 K CB -1.056 31.463 32.500 0.033 0.000 0.714 100 K HN -0.045 nan 8.250 nan 0.000 0.438 101 A N 1.148 123.979 122.820 0.019 0.000 1.917 101 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 101 A C 1.985 179.582 177.584 0.021 0.000 1.182 101 A CA 1.595 53.641 52.037 0.016 0.000 0.633 101 A CB -0.493 18.514 19.000 0.010 0.000 0.819 101 A HN 0.192 nan 8.150 nan 0.000 0.448 102 R N -0.794 119.717 120.500 0.017 0.000 2.120 102 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 102 R C 2.323 178.641 176.300 0.030 0.000 1.123 102 R CA 1.473 57.582 56.100 0.014 0.000 0.975 102 R CB -0.517 29.788 30.300 0.008 0.000 0.866 102 R HN 0.689 nan 8.270 nan 0.000 0.446 103 R N 1.057 121.580 120.500 0.040 0.000 2.073 103 R HA -0.099 4.241 4.340 -0.000 0.000 0.229 103 R C 2.082 178.432 176.300 0.083 0.000 1.120 103 R CA 1.369 57.503 56.100 0.056 0.000 0.967 103 R CB -0.053 30.279 30.300 0.053 0.000 0.862 103 R HN 0.236 nan 8.270 nan 0.000 0.436 104 E N -0.075 120.174 120.200 0.082 0.000 2.085 104 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 104 E C 1.800 178.486 176.600 0.144 0.000 0.994 104 E CA 1.507 57.980 56.400 0.123 0.000 0.801 104 E CB 0.107 29.860 29.700 0.089 0.000 0.743 104 E HN 0.200 nan 8.360 nan 0.000 0.453 105 V N 1.367 121.334 119.914 0.089 0.000 2.427 105 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 105 V C 2.425 178.587 176.094 0.115 0.000 1.051 105 V CA 1.714 64.056 62.300 0.069 0.000 1.048 105 V CB -0.355 31.473 31.823 0.007 0.000 0.666 105 V HN 0.279 nan 8.190 nan 0.000 0.456 106 E N 0.118 120.380 120.200 0.105 0.000 2.028 106 E HA -0.113 4.237 4.350 -0.000 0.000 0.190 106 E C 2.244 178.952 176.600 0.180 0.000 0.984 106 E CA 1.188 57.671 56.400 0.138 0.000 0.800 106 E CB -0.293 29.460 29.700 0.088 0.000 0.758 106 E HN 0.501 nan 8.360 nan 0.000 0.448 107 L N -0.167 121.149 121.223 0.155 0.000 2.042 107 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 107 L C 2.648 179.583 176.870 0.108 0.000 1.076 107 L CA 1.622 56.560 54.840 0.163 0.000 0.749 107 L CB -0.628 41.555 42.059 0.207 0.000 0.893 107 L HN 0.304 nan 8.230 nan 0.000 0.432 108 H N -0.857 118.154 119.070 -0.097 0.000 2.326 108 H HA -0.262 4.294 4.556 -0.000 0.000 0.301 108 H C 2.244 177.418 175.328 -0.256 0.000 1.081 108 H CA 1.630 57.380 56.048 -0.496 0.000 1.334 108 H CB -0.108 29.406 29.762 -0.414 0.000 1.385 108 H HN 0.414 nan 8.280 nan 0.000 0.504 109 W N 2.184 123.472 121.300 -0.020 0.000 2.305 109 W HA -0.239 4.421 4.660 -0.000 0.000 0.308 109 W C 1.840 178.366 176.519 0.011 0.000 1.226 109 W CA 1.544 58.864 57.345 -0.043 0.000 1.253 109 W CB -0.200 29.228 29.460 -0.053 0.000 1.146 109 W HN 0.268 nan 8.180 nan 0.000 0.507 110 R N -0.091 120.416 120.500 0.012 0.000 2.090 110 R HA -0.070 4.270 4.340 -0.000 0.000 0.228 110 R C 2.442 178.758 176.300 0.026 0.000 1.110 110 R CA 1.328 57.421 56.100 -0.012 0.000 0.973 110 R CB -0.720 29.642 30.300 0.103 0.000 0.869 110 R HN 0.116 nan 8.270 nan 0.000 0.440 111 A N 0.312 123.148 122.820 0.027 0.000 2.168 111 A HA -0.048 4.272 4.320 -0.000 0.000 0.215 111 A C 1.915 179.507 177.584 0.014 0.000 1.152 111 A CA 1.032 53.157 52.037 0.147 0.000 0.716 111 A CB -0.087 18.924 19.000 0.019 0.000 0.794 111 A HN 0.162 nan 8.150 nan 0.000 0.465 112 S N -0.032 115.574 115.700 -0.156 0.000 2.481 112 S HA -0.133 4.337 4.470 -0.000 0.000 0.231 112 S C 1.884 176.317 174.600 -0.278 0.000 0.996 112 S CA 0.841 58.904 58.200 -0.227 0.000 0.942 112 S CB -0.218 62.758 63.200 -0.374 0.000 0.768 112 S HN 0.691 nan 8.310 nan 0.000 0.520 113 Q N 0.386 120.019 119.800 -0.278 0.000 2.045 113 Q HA -0.164 4.176 4.340 -0.000 0.000 0.206 113 Q C 1.499 177.262 176.000 -0.394 0.000 0.991 113 Q CA 0.914 56.544 55.803 -0.289 0.000 0.851 113 Q CB -0.621 28.010 28.738 -0.178 0.000 0.911 113 Q HN 0.565 nan 8.270 nan 0.000 0.418 114 C N 2.397 121.306 119.300 -0.651 0.000 2.634 114 C HA 0.041 4.501 4.460 -0.000 0.000 0.418 114 C C -1.361 173.463 174.990 -0.277 0.000 1.373 114 C CA -1.289 57.380 59.018 -0.583 0.000 1.756 114 C CB 0.262 27.609 27.740 -0.655 0.000 2.589 114 C HN 0.290 nan 8.230 nan 0.000 0.602 115 P HA 0.035 nan 4.420 nan 0.000 0.245 115 P C 0.861 178.010 177.300 -0.250 0.000 1.206 115 P CA 0.979 63.939 63.100 -0.232 0.000 0.781 115 P CB -0.161 31.387 31.700 -0.254 0.000 0.994 116 H N -0.886 118.140 119.070 -0.073 0.000 2.547 116 H HA 0.212 4.768 4.556 -0.000 0.000 0.266 116 H C 0.728 176.041 175.328 -0.025 0.000 0.988 116 H CA 0.408 56.428 56.048 -0.047 0.000 1.147 116 H CB 0.147 29.883 29.762 -0.043 0.000 1.365 116 H HN 0.205 nan 8.280 nan 0.000 0.589 117 I N 0.681 121.291 120.570 0.066 0.000 2.474 117 I HA 0.081 4.251 4.170 -0.000 0.000 0.294 117 I C 0.148 176.304 176.117 0.064 0.000 1.005 117 I CA -0.856 60.504 61.300 0.100 0.000 1.113 117 I CB 3.034 41.107 38.000 0.121 0.000 1.289 117 I HN -0.233 nan 8.210 nan 0.000 0.436 118 V N 6.829 126.817 119.914 0.124 0.000 2.740 118 V HA 0.140 4.260 4.120 -0.000 0.000 0.303 118 V C 0.438 176.624 176.094 0.153 0.000 1.054 118 V CA 0.008 62.388 62.300 0.132 0.000 1.106 118 V CB 0.978 32.907 31.823 0.176 0.000 0.957 118 V HN 0.727 nan 8.190 nan 0.000 0.486 119 R N 5.588 126.129 120.500 0.068 0.000 2.265 119 R HA 0.418 4.758 4.340 -0.000 0.000 0.314 119 R C -0.293 176.015 176.300 0.013 0.000 1.053 119 R CA -0.490 55.620 56.100 0.016 0.000 0.931 119 R CB 0.568 30.867 30.300 -0.001 0.000 1.024 119 R HN 0.773 nan 8.270 nan 0.000 0.457 120 I N 4.858 125.389 120.570 -0.064 0.000 2.471 120 I HA -0.069 4.101 4.170 -0.000 0.000 0.286 120 I C 1.105 177.286 176.117 0.107 0.000 1.079 120 I CA -0.099 61.180 61.300 -0.034 0.000 1.398 120 I CB 1.482 39.475 38.000 -0.013 0.000 1.403 120 I HN 0.559 nan 8.210 nan 0.000 0.530 121 V N 4.983 124.946 119.914 0.081 0.000 2.521 121 V HA 0.017 4.137 4.120 -0.000 0.000 0.239 121 V C -0.158 175.973 176.094 0.061 0.000 1.053 121 V CA 1.237 63.587 62.300 0.083 0.000 1.073 121 V CB -0.236 31.581 31.823 -0.010 0.000 0.746 121 V HN 0.966 nan 8.190 nan 0.000 0.476 122 D N -2.493 117.895 120.400 -0.021 0.000 2.639 122 D HA 0.450 5.090 4.640 -0.000 0.000 0.271 122 D C -1.248 174.945 176.300 -0.177 0.000 1.254 122 D CA -0.430 53.496 54.000 -0.123 0.000 0.810 122 D CB 1.996 42.659 40.800 -0.227 0.000 1.351 122 D HN -0.128 nan 8.370 nan 0.000 0.427 123 V N 0.520 120.245 119.914 -0.315 0.000 2.487 123 V HA 0.480 4.600 4.120 -0.000 0.000 0.298 123 V C -1.208 174.683 176.094 -0.338 0.000 1.028 123 V CA -0.616 61.547 62.300 -0.229 0.000 0.860 123 V CB 0.889 32.582 31.823 -0.217 0.000 0.991 123 V HN 0.487 nan 8.190 nan 0.000 0.427 124 Y N 1.771 122.019 120.300 -0.086 0.000 2.409 124 Y HA 0.504 5.054 4.550 -0.000 0.000 0.339 124 Y C 0.392 176.259 175.900 -0.054 0.000 1.033 124 Y CA -0.808 57.256 58.100 -0.060 0.000 1.094 124 Y CB 1.578 40.016 38.460 -0.037 0.000 1.210 124 Y HN 0.614 nan 8.280 nan 0.000 0.456 125 E N 3.132 123.388 120.200 0.093 0.000 2.109 125 E HA 0.333 4.683 4.350 -0.000 0.000 0.278 125 E C -1.338 175.315 176.600 0.087 0.000 0.954 125 E CA -0.284 56.153 56.400 0.062 0.000 0.779 125 E CB 0.413 30.123 29.700 0.016 0.000 1.093 125 E HN 0.810 nan 8.360 nan 0.000 0.401 126 N N 3.425 122.174 118.700 0.081 0.000 2.262 126 N HA 0.283 5.023 4.740 -0.000 0.000 0.295 126 N C -1.504 174.053 175.510 0.079 0.000 1.161 126 N CA -0.863 52.234 53.050 0.077 0.000 0.767 126 N CB 1.258 39.783 38.487 0.063 0.000 1.499 126 N HN 0.270 nan 8.380 nan 0.000 0.476 127 L N 2.581 123.849 121.223 0.075 0.000 2.313 127 L HA 0.275 4.615 4.340 -0.000 0.000 0.282 127 L C -1.005 175.944 176.870 0.132 0.000 1.092 127 L CA 0.132 55.017 54.840 0.075 0.000 0.831 127 L CB -0.647 41.436 42.059 0.039 0.000 1.159 127 L HN 0.494 nan 8.230 nan 0.000 0.442 128 Y N 3.745 124.044 120.300 -0.002 0.000 2.346 128 Y HA 0.550 5.100 4.550 -0.000 0.000 0.332 128 Y C 0.553 176.451 175.900 -0.002 0.000 0.985 128 Y CA -0.679 57.418 58.100 -0.004 0.000 1.112 128 Y CB 1.543 39.998 38.460 -0.007 0.000 1.170 128 Y HN 0.725 nan 8.280 nan 0.000 0.447 129 A N 3.922 126.388 122.820 -0.591 0.000 2.846 129 A HA -0.015 4.305 4.320 -0.000 0.000 0.287 129 A C 1.768 179.252 177.584 -0.166 0.000 1.469 129 A CA 1.572 53.352 52.037 -0.429 0.000 0.757 129 A CB -2.151 16.581 19.000 -0.446 0.000 1.033 129 A HN 2.509 nan 8.150 nan 0.000 0.516 130 G N -1.799 106.934 108.800 -0.112 0.000 2.412 130 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.252 130 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.252 130 G C 0.514 175.402 174.900 -0.019 0.000 1.038 130 G CA 1.137 46.205 45.100 -0.052 0.000 0.628 130 G HN 1.191 nan 8.290 nan 0.000 0.531 131 R N 0.626 121.122 120.500 -0.007 0.000 2.637 131 R HA 0.466 4.806 4.340 -0.000 0.000 0.269 131 R C 0.224 176.552 176.300 0.047 0.000 1.089 131 R CA -0.219 55.896 56.100 0.025 0.000 1.177 131 R CB 0.597 30.922 30.300 0.041 0.000 1.091 131 R HN 0.274 nan 8.270 nan 0.000 0.540 132 K N 1.618 122.044 120.400 0.043 0.000 2.281 132 K HA 0.208 4.528 4.320 -0.000 0.000 0.272 132 K C -0.860 175.770 176.600 0.050 0.000 1.048 132 K CA -0.465 55.849 56.287 0.045 0.000 0.898 132 K CB 0.346 32.863 32.500 0.028 0.000 1.128 132 K HN 0.704 nan 8.250 nan 0.000 0.460 133 C N 2.306 121.644 119.300 0.062 0.000 2.779 133 C HA 0.657 5.117 4.460 -0.000 0.000 0.314 133 C C -1.073 173.937 174.990 0.033 0.000 1.231 133 C CA -1.442 57.605 59.018 0.049 0.000 1.652 133 C CB 0.435 28.212 27.740 0.062 0.000 2.198 133 C HN 0.586 nan 8.230 nan 0.000 0.483 134 L N 2.316 123.549 121.223 0.017 0.000 2.272 134 L HA 0.613 4.953 4.340 -0.000 0.000 0.289 134 L C -0.439 176.433 176.870 0.003 0.000 1.032 134 L CA -0.515 54.332 54.840 0.012 0.000 0.810 134 L CB 0.955 43.014 42.059 0.000 0.000 1.205 134 L HN 0.676 nan 8.230 nan 0.000 0.422 135 L N 6.063 127.304 121.223 0.029 0.000 2.276 135 L HA 0.472 4.812 4.340 -0.000 0.000 0.286 135 L C -0.169 176.724 176.870 0.038 0.000 1.024 135 L CA 0.154 54.999 54.840 0.009 0.000 0.826 135 L CB 0.920 42.969 42.059 -0.016 0.000 1.211 135 L HN 0.372 nan 8.230 nan 0.000 0.422 136 I N 4.001 124.558 120.570 -0.022 0.000 2.304 136 I HA 0.297 4.467 4.170 -0.000 0.000 0.291 136 I C -0.374 175.701 176.117 -0.071 0.000 1.018 136 I CA -0.681 60.593 61.300 -0.044 0.000 1.260 136 I CB 1.251 39.212 38.000 -0.066 0.000 1.390 136 I HN 0.176 nan 8.210 nan 0.000 0.475 137 V N 7.618 127.485 119.914 -0.079 0.000 2.383 137 V HA 0.423 4.543 4.120 -0.000 0.000 0.275 137 V C 0.219 176.268 176.094 -0.074 0.000 1.036 137 V CA -0.332 61.877 62.300 -0.151 0.000 0.889 137 V CB 0.975 32.610 31.823 -0.314 0.000 0.985 137 V HN 0.674 nan 8.190 nan 0.000 0.459 138 M N 3.170 122.766 119.600 -0.006 0.000 2.664 138 M HA 0.487 4.967 4.480 -0.000 0.000 0.314 138 M C 0.129 176.560 176.300 0.218 0.000 1.200 138 M CA -0.710 54.633 55.300 0.071 0.000 0.916 138 M CB 1.581 34.206 32.600 0.042 0.000 1.717 138 M HN 0.767 nan 8.290 nan 0.000 0.470 139 E N 0.037 120.364 120.200 0.212 0.000 2.534 139 E HA 0.023 4.373 4.350 -0.000 0.000 0.264 139 E C -0.845 175.786 176.600 0.052 0.000 0.981 139 E CA -0.412 56.074 56.400 0.144 0.000 0.948 139 E CB 0.555 30.298 29.700 0.072 0.000 0.934 139 E HN 0.627 nan 8.360 nan 0.000 0.459 140 C N 5.455 124.726 119.300 -0.049 0.000 2.415 140 C HA 0.304 4.764 4.460 -0.000 0.000 0.369 140 C C 0.087 175.056 174.990 -0.034 0.000 1.279 140 C CA -0.637 58.349 59.018 -0.054 0.000 1.886 140 C CB -1.165 26.497 27.740 -0.129 0.000 2.468 140 C HN 0.719 nan 8.230 nan 0.000 0.553 141 L N 6.965 128.186 121.223 -0.002 0.000 2.314 141 L HA 0.291 4.631 4.340 -0.000 0.000 0.275 141 L C 0.773 177.657 176.870 0.024 0.000 1.068 141 L CA 0.110 54.960 54.840 0.017 0.000 0.894 141 L CB 0.413 42.489 42.059 0.028 0.000 1.275 141 L HN 0.726 nan 8.230 nan 0.000 0.432 142 D N 2.177 122.590 120.400 0.022 0.000 2.339 142 D HA 0.038 4.678 4.640 -0.000 0.000 0.217 142 D C 1.694 178.023 176.300 0.048 0.000 1.050 142 D CA 0.275 54.289 54.000 0.024 0.000 0.856 142 D CB 0.881 41.684 40.800 0.006 0.000 0.922 142 D HN 0.694 nan 8.370 nan 0.000 0.518 143 G N -0.036 108.816 108.800 0.086 0.000 2.712 143 G HA2 0.299 4.259 3.960 -0.000 0.000 0.212 143 G HA3 0.299 4.259 3.960 -0.000 0.000 0.212 143 G C 0.874 175.859 174.900 0.141 0.000 1.142 143 G CA 0.484 45.656 45.100 0.119 0.000 0.789 143 G HN 0.466 nan 8.290 nan 0.000 0.535 144 G N -0.579 108.295 108.800 0.124 0.000 2.662 144 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.686 144 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.686 144 G C -0.530 174.451 174.900 0.136 0.000 1.271 144 G CA -0.463 44.706 45.100 0.115 0.000 0.816 144 G HN 0.397 nan 8.290 nan 0.000 0.608 145 E N -0.576 119.679 120.200 0.091 0.000 2.415 145 E HA 0.267 4.617 4.350 -0.000 0.000 0.262 145 E C 1.790 178.430 176.600 0.066 0.000 1.038 145 E CA 0.005 56.434 56.400 0.049 0.000 0.921 145 E CB 0.812 30.543 29.700 0.052 0.000 0.950 145 E HN 0.834 nan 8.360 nan 0.000 0.438 146 L N 4.198 125.369 121.223 -0.087 0.000 2.010 146 L HA -0.253 4.087 4.340 -0.000 0.000 0.219 146 L C 1.360 178.213 176.870 -0.029 0.000 1.077 146 L CA 1.969 56.727 54.840 -0.138 0.000 0.773 146 L CB -0.411 41.367 42.059 -0.468 0.000 0.892 146 L HN 0.724 nan 8.230 nan 0.000 0.436 147 F N -0.940 119.045 119.950 0.058 0.000 2.664 147 F HA -0.040 4.487 4.527 -0.000 0.000 0.296 147 F C 2.345 178.148 175.800 0.004 0.000 1.125 147 F CA 0.353 58.361 58.000 0.013 0.000 1.444 147 F CB -0.157 38.845 39.000 0.003 0.000 1.114 147 F HN 0.211 nan 8.300 nan 0.000 0.576 148 S N 0.108 115.920 115.700 0.187 0.000 2.406 148 S HA -0.087 4.383 4.470 -0.000 0.000 0.228 148 S C 1.975 176.625 174.600 0.084 0.000 1.020 148 S CA 0.344 58.613 58.200 0.116 0.000 0.965 148 S CB -0.292 62.965 63.200 0.094 0.000 0.798 148 S HN 0.307 nan 8.310 nan 0.000 0.488 149 R N 1.258 121.820 120.500 0.103 0.000 2.070 149 R HA 0.118 4.458 4.340 -0.000 0.000 0.233 149 R C 2.285 178.595 176.300 0.016 0.000 1.137 149 R CA 1.370 57.498 56.100 0.047 0.000 0.945 149 R CB -0.823 29.493 30.300 0.027 0.000 0.845 149 R HN 0.448 nan 8.270 nan 0.000 0.430 150 I N 0.995 121.579 120.570 0.024 0.000 2.454 150 I HA -0.285 3.885 4.170 -0.000 0.000 0.254 150 I C 2.788 178.831 176.117 -0.123 0.000 1.156 150 I CA 1.192 62.422 61.300 -0.117 0.000 1.433 150 I CB -0.284 37.542 38.000 -0.291 0.000 1.082 150 I HN 0.289 nan 8.210 nan 0.000 0.432 151 Q N 0.684 120.458 119.800 -0.044 0.000 2.123 151 Q HA -0.155 4.185 4.340 -0.000 0.000 0.199 151 Q C 0.341 176.324 176.000 -0.028 0.000 0.966 151 Q CA 1.082 56.859 55.803 -0.042 0.000 0.845 151 Q CB 0.318 29.055 28.738 -0.001 0.000 0.907 151 Q HN 0.409 nan 8.270 nan 0.000 0.439 152 D N 0.272 120.665 120.400 -0.012 0.000 3.134 152 D HA 0.034 4.674 4.640 -0.000 0.000 0.248 152 D C 0.606 176.898 176.300 -0.014 0.000 1.273 152 D CA 0.099 54.094 54.000 -0.009 0.000 0.904 152 D CB 0.597 41.398 40.800 0.001 0.000 1.089 152 D HN 0.169 nan 8.370 nan 0.000 0.478 153 R N 0.413 120.901 120.500 -0.020 0.000 2.076 153 R HA 0.184 4.524 4.340 -0.000 0.000 0.203 153 R C 1.249 177.545 176.300 -0.006 0.000 1.229 153 R CA 0.490 56.584 56.100 -0.010 0.000 1.094 153 R CB -0.685 29.609 30.300 -0.010 0.000 0.991 153 R HN 0.115 nan 8.270 nan 0.000 0.471 154 G N 0.894 109.687 108.800 -0.012 0.000 2.669 154 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.227 154 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.227 154 G C -0.678 174.218 174.900 -0.006 0.000 1.210 154 G CA 0.496 45.591 45.100 -0.008 0.000 0.855 154 G HN 0.676 nan 8.290 nan 0.000 0.551 155 D N -0.017 120.380 120.400 -0.006 0.000 2.772 155 D HA 0.258 4.898 4.640 -0.000 0.000 0.272 155 D C 0.365 176.663 176.300 -0.003 0.000 1.314 155 D CA -0.445 53.550 54.000 -0.008 0.000 0.835 155 D CB 0.295 41.088 40.800 -0.013 0.000 1.080 155 D HN 0.282 nan 8.370 nan 0.000 0.482 156 Q N 0.865 120.669 119.800 0.007 0.000 2.354 156 Q HA 0.571 4.911 4.340 -0.000 0.000 0.244 156 Q C 0.275 176.294 176.000 0.032 0.000 0.969 156 Q CA -0.384 55.428 55.803 0.014 0.000 0.885 156 Q CB 0.910 29.659 28.738 0.019 0.000 1.241 156 Q HN 0.383 nan 8.270 nan 0.000 0.461 157 A N 1.483 124.317 122.820 0.024 0.000 2.448 157 A HA 0.357 4.677 4.320 -0.000 0.000 0.239 157 A C -0.894 176.758 177.584 0.112 0.000 1.080 157 A CA 0.061 52.121 52.037 0.038 0.000 0.779 157 A CB 0.065 19.062 19.000 -0.004 0.000 1.026 157 A HN 0.623 nan 8.150 nan 0.000 0.499 158 F N 1.701 121.627 119.950 -0.039 0.000 2.553 158 F HA 0.501 5.028 4.527 -0.000 0.000 0.335 158 F C 0.392 176.174 175.800 -0.030 0.000 1.148 158 F CA -0.055 57.930 58.000 -0.026 0.000 0.963 158 F CB 1.537 40.528 39.000 -0.014 0.000 1.217 158 F HN 0.742 nan 8.300 nan 0.000 0.441 159 T N 0.874 115.139 114.554 -0.482 0.000 2.943 159 T HA 0.296 4.646 4.350 -0.000 0.000 0.284 159 T C 0.965 175.428 174.700 -0.395 0.000 1.015 159 T CA -0.526 61.384 62.100 -0.316 0.000 1.042 159 T CB 1.723 70.467 68.868 -0.206 0.000 1.055 159 T HN 0.778 nan 8.240 nan 0.000 0.500 160 E N 0.165 120.255 120.200 -0.184 0.000 2.147 160 E HA -0.262 4.088 4.350 -0.000 0.000 0.199 160 E C 2.182 178.670 176.600 -0.187 0.000 1.005 160 E CA 1.273 57.633 56.400 -0.068 0.000 0.810 160 E CB -0.011 29.731 29.700 0.070 0.000 0.736 160 E HN 0.685 nan 8.360 nan 0.000 0.460 161 R N 0.765 121.118 120.500 -0.244 0.000 2.092 161 R HA -0.143 4.197 4.340 -0.000 0.000 0.231 161 R C 2.159 178.255 176.300 -0.341 0.000 1.119 161 R CA 1.721 57.633 56.100 -0.313 0.000 0.970 161 R CB -0.079 30.084 30.300 -0.228 0.000 0.864 161 R HN 0.149 nan 8.270 nan 0.000 0.440 162 E N -0.427 119.557 120.200 -0.361 0.000 2.150 162 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 162 E C 1.690 178.103 176.600 -0.311 0.000 0.985 162 E CA 0.950 57.140 56.400 -0.351 0.000 0.814 162 E CB -0.066 29.357 29.700 -0.462 0.000 0.752 162 E HN 0.483 nan 8.360 nan 0.000 0.466 163 A N 0.441 123.047 122.820 -0.355 0.000 1.902 163 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 163 A C 2.323 179.865 177.584 -0.071 0.000 1.181 163 A CA 1.754 53.761 52.037 -0.051 0.000 0.623 163 A CB -0.774 18.300 19.000 0.123 0.000 0.818 163 A HN 0.307 nan 8.150 nan 0.000 0.443 164 S N -0.569 114.831 115.700 -0.499 0.000 2.356 164 S HA -0.193 4.277 4.470 -0.000 0.000 0.223 164 S C 1.924 176.279 174.600 -0.408 0.000 1.032 164 S CA 1.703 59.326 58.200 -0.961 0.000 1.005 164 S CB -0.349 61.965 63.200 -1.478 0.000 0.867 164 S HN 0.678 nan 8.310 nan 0.000 0.449 165 E N 0.400 120.424 120.200 -0.292 0.000 2.077 165 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 165 E C 2.074 178.632 176.600 -0.069 0.000 0.989 165 E CA 1.314 57.617 56.400 -0.162 0.000 0.800 165 E CB -0.242 29.381 29.700 -0.128 0.000 0.746 165 E HN 0.539 nan 8.360 nan 0.000 0.452 166 I N 0.756 121.313 120.570 -0.022 0.000 2.142 166 I HA -0.281 3.889 4.170 -0.000 0.000 0.240 166 I C 2.421 178.560 176.117 0.037 0.000 1.078 166 I CA 0.847 62.173 61.300 0.043 0.000 1.343 166 I CB -0.192 37.884 38.000 0.126 0.000 1.046 166 I HN 0.177 nan 8.210 nan 0.000 0.405 167 M N 0.419 120.076 119.600 0.095 0.000 2.202 167 M HA -0.225 4.255 4.480 -0.000 0.000 0.262 167 M C 2.207 178.626 176.300 0.197 0.000 1.063 167 M CA 1.603 57.024 55.300 0.203 0.000 1.097 167 M CB -1.141 31.694 32.600 0.392 0.000 1.382 167 M HN 0.216 nan 8.290 nan 0.000 0.413 168 K N -0.920 119.520 120.400 0.067 0.000 2.288 168 K HA -0.056 4.264 4.320 -0.000 0.000 0.201 168 K C 2.173 178.747 176.600 -0.044 0.000 1.048 168 K CA 1.126 57.442 56.287 0.049 0.000 0.956 168 K CB 0.133 32.610 32.500 -0.039 0.000 0.746 168 K HN 0.104 nan 8.250 nan 0.000 0.461 169 S N 0.607 116.238 115.700 -0.115 0.000 2.357 169 S HA -0.003 4.467 4.470 -0.000 0.000 0.221 169 S C 1.782 176.110 174.600 -0.454 0.000 1.031 169 S CA 0.848 58.840 58.200 -0.347 0.000 0.982 169 S CB -0.147 62.943 63.200 -0.184 0.000 0.853 169 S HN 0.327 nan 8.310 nan 0.000 0.458 170 I N 1.354 121.795 120.570 -0.215 0.000 2.179 170 I HA -0.109 4.061 4.170 -0.000 0.000 0.242 170 I C 2.644 178.658 176.117 -0.171 0.000 1.088 170 I CA 1.263 62.450 61.300 -0.188 0.000 1.357 170 I CB -0.779 37.141 38.000 -0.133 0.000 1.051 170 I HN 0.407 nan 8.210 nan 0.000 0.409 171 G N -0.079 108.678 108.800 -0.072 0.000 2.479 171 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.220 171 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.220 171 G C 1.534 176.411 174.900 -0.038 0.000 1.115 171 G CA 0.734 45.809 45.100 -0.041 0.000 0.757 171 G HN 0.372 nan 8.290 nan 0.000 0.560 172 E N 0.173 120.315 120.200 -0.096 0.000 2.107 172 E HA 0.119 4.468 4.350 -0.000 0.000 0.191 172 E C 2.788 179.393 176.600 0.008 0.000 0.982 172 E CA 0.946 57.312 56.400 -0.056 0.000 0.809 172 E CB -0.187 29.408 29.700 -0.174 0.000 0.756 172 E HN 0.334 nan 8.360 nan 0.000 0.459 173 A N 0.876 123.660 122.820 -0.059 0.000 1.858 173 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 173 A C 2.041 179.632 177.584 0.012 0.000 1.190 173 A CA 1.313 53.372 52.037 0.038 0.000 0.617 173 A CB -0.535 18.453 19.000 -0.019 0.000 0.827 173 A HN 0.237 nan 8.150 nan 0.000 0.443 174 I N 0.044 120.535 120.570 -0.132 0.000 2.202 174 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 174 I C 2.636 178.586 176.117 -0.280 0.000 1.091 174 I CA 1.906 63.032 61.300 -0.290 0.000 1.368 174 I CB -1.630 36.102 38.000 -0.446 0.000 1.058 174 I HN 0.602 nan 8.210 nan 0.000 0.410 175 Q N 0.212 119.933 119.800 -0.133 0.000 2.152 175 Q HA -0.286 4.054 4.340 -0.000 0.000 0.206 175 Q C 2.417 178.449 176.000 0.054 0.000 0.985 175 Q CA 1.935 57.721 55.803 -0.029 0.000 0.863 175 Q CB -0.366 28.403 28.738 0.051 0.000 0.904 175 Q HN 0.545 nan 8.270 nan 0.000 0.422 176 Y N 0.371 120.669 120.300 -0.002 0.000 2.263 176 Y HA -0.125 4.425 4.550 -0.000 0.000 0.292 176 Y C 1.610 177.549 175.900 0.065 0.000 1.130 176 Y CA 1.270 59.394 58.100 0.039 0.000 1.179 176 Y CB -0.061 38.429 38.460 0.049 0.000 0.998 176 Y HN 0.092 nan 8.280 nan 0.000 0.532 177 L N -0.762 120.477 121.223 0.026 0.000 1.961 177 L HA -0.280 4.060 4.340 -0.000 0.000 0.210 177 L C 2.480 179.384 176.870 0.057 0.000 1.072 177 L CA 1.939 56.802 54.840 0.037 0.000 0.749 177 L CB -1.071 41.094 42.059 0.176 0.000 0.889 177 L HN 0.295 nan 8.230 nan 0.000 0.432 178 H N -0.711 118.329 119.070 -0.050 0.000 2.426 178 H HA -0.170 4.386 4.556 -0.000 0.000 0.298 178 H C 2.471 177.751 175.328 -0.080 0.000 1.107 178 H CA 1.223 57.238 56.048 -0.055 0.000 1.298 178 H CB 0.044 29.789 29.762 -0.029 0.000 1.377 178 H HN 0.432 nan 8.280 nan 0.000 0.519 179 S N 1.142 116.848 115.700 0.010 0.000 2.515 179 S HA -0.051 4.419 4.470 -0.000 0.000 0.231 179 S C 1.611 176.139 174.600 -0.118 0.000 0.987 179 S CA 0.655 58.825 58.200 -0.050 0.000 0.936 179 S CB -0.474 62.692 63.200 -0.056 0.000 0.766 179 S HN 0.572 nan 8.310 nan 0.000 0.528 180 I N -2.456 118.004 120.570 -0.183 0.000 3.936 180 I HA 0.500 4.670 4.170 -0.000 0.000 0.330 180 I C -0.247 175.825 176.117 -0.075 0.000 1.509 180 I CA -0.697 60.513 61.300 -0.150 0.000 1.126 180 I CB -1.038 36.820 38.000 -0.236 0.000 1.115 180 I HN 0.041 nan 8.210 nan 0.000 0.424 181 N N 1.480 120.148 118.700 -0.055 0.000 2.780 181 N HA -0.123 4.617 4.740 -0.000 0.000 0.248 181 N C -0.645 174.844 175.510 -0.037 0.000 1.102 181 N CA 0.547 53.563 53.050 -0.057 0.000 0.697 181 N CB -1.125 37.329 38.487 -0.055 0.000 1.028 181 N HN 0.518 nan 8.380 nan 0.000 0.554 182 I N 0.289 120.867 120.570 0.013 0.000 2.441 182 I HA 0.622 4.792 4.170 -0.000 0.000 0.295 182 I C 0.317 176.487 176.117 0.088 0.000 0.994 182 I CA -0.832 60.504 61.300 0.059 0.000 1.144 182 I CB 1.725 39.807 38.000 0.138 0.000 1.314 182 I HN 0.115 nan 8.210 nan 0.000 0.445 183 A N 4.593 127.429 122.820 0.027 0.000 2.304 183 A HA 0.308 4.628 4.320 -0.000 0.000 0.323 183 A C 0.628 178.264 177.584 0.087 0.000 1.195 183 A CA -0.416 51.655 52.037 0.056 0.000 0.826 183 A CB 0.409 19.362 19.000 -0.078 0.000 1.184 183 A HN 0.922 nan 8.150 nan 0.000 0.496 184 H N 2.317 121.392 119.070 0.009 0.000 2.307 184 H HA -0.054 4.502 4.556 -0.000 0.000 0.303 184 H C 0.516 175.813 175.328 -0.052 0.000 1.073 184 H CA 2.067 58.031 56.048 -0.139 0.000 1.338 184 H CB 0.076 29.681 29.762 -0.262 0.000 1.389 184 H HN 0.901 nan 8.280 nan 0.000 0.503 185 R N -0.430 120.147 120.500 0.128 0.000 3.922 185 R HA -0.180 4.160 4.340 -0.000 0.000 0.447 185 R C -0.505 175.875 176.300 0.133 0.000 1.035 185 R CA 1.150 57.297 56.100 0.080 0.000 1.289 185 R CB -1.756 28.550 30.300 0.010 0.000 1.906 185 R HN 0.365 nan 8.270 nan 0.000 0.540 186 D N 0.135 120.714 120.400 0.298 0.000 2.940 186 D HA 0.157 4.797 4.640 -0.000 0.000 0.366 186 D C -0.771 175.738 176.300 0.349 0.000 1.446 186 D CA -0.102 54.093 54.000 0.325 0.000 0.780 186 D CB 0.833 41.851 40.800 0.364 0.000 1.206 186 D HN -0.022 nan 8.370 nan 0.000 0.454 187 V N 2.748 122.796 119.914 0.223 0.000 2.341 187 V HA 0.232 4.352 4.120 -0.000 0.000 0.248 187 V C 0.202 176.315 176.094 0.031 0.000 1.107 187 V CA 0.192 62.478 62.300 -0.023 0.000 1.069 187 V CB -0.389 31.364 31.823 -0.116 0.000 1.177 187 V HN 0.166 nan 8.190 nan 0.000 0.492 188 K N 4.820 125.245 120.400 0.041 0.000 2.409 188 K HA 0.697 5.017 4.320 -0.000 0.000 0.252 188 K C -2.528 174.085 176.600 0.020 0.000 1.036 188 K CA -2.114 54.212 56.287 0.065 0.000 0.871 188 K CB 0.290 32.858 32.500 0.113 0.000 1.374 188 K HN -0.080 nan 8.250 nan 0.000 0.459 189 P HA -0.156 nan 4.420 nan 0.000 0.215 189 P C 0.236 177.525 177.300 -0.018 0.000 1.153 189 P CA 1.348 64.436 63.100 -0.021 0.000 0.853 189 P CB 0.133 31.944 31.700 0.184 0.000 0.788 190 E N -0.843 119.386 120.200 0.048 0.000 2.267 190 E HA -0.126 4.224 4.350 -0.000 0.000 0.197 190 E C 0.944 177.558 176.600 0.023 0.000 0.998 190 E CA 0.904 57.332 56.400 0.048 0.000 0.830 190 E CB -0.900 28.843 29.700 0.073 0.000 0.751 190 E HN 0.306 nan 8.360 nan 0.000 0.491 191 N N -0.061 118.644 118.700 0.008 0.000 2.251 191 N HA 0.126 4.866 4.740 -0.000 0.000 0.217 191 N C -0.676 174.793 175.510 -0.069 0.000 1.124 191 N CA 0.103 53.151 53.050 -0.003 0.000 0.843 191 N CB 0.606 39.114 38.487 0.035 0.000 1.024 191 N HN 0.125 nan 8.380 nan 0.000 0.501 192 L N 1.434 122.589 121.223 -0.113 0.000 2.318 192 L HA 0.507 4.847 4.340 -0.000 0.000 0.277 192 L C -0.587 176.162 176.870 -0.202 0.000 1.008 192 L CA -0.297 54.433 54.840 -0.184 0.000 0.846 192 L CB 1.353 43.258 42.059 -0.257 0.000 1.220 192 L HN -0.239 nan 8.230 nan 0.000 0.423 193 L N 2.118 123.234 121.223 -0.178 0.000 2.354 193 L HA 0.546 4.886 4.340 -0.000 0.000 0.264 193 L C -1.021 175.735 176.870 -0.190 0.000 1.008 193 L CA -0.960 53.799 54.840 -0.136 0.000 0.819 193 L CB 2.215 44.260 42.059 -0.024 0.000 1.339 193 L HN 0.291 nan 8.230 nan 0.000 0.420 194 Y N -0.073 120.226 120.300 -0.001 0.000 2.310 194 Y HA 0.086 4.636 4.550 -0.000 0.000 0.326 194 Y C 1.733 177.633 175.900 0.000 0.000 1.151 194 Y CA -0.030 58.072 58.100 0.003 0.000 1.195 194 Y CB 1.740 40.201 38.460 0.002 0.000 1.210 194 Y HN 0.754 nan 8.280 nan 0.000 0.483 195 T N -1.538 113.116 114.554 0.168 0.000 2.720 195 T HA -0.070 4.280 4.350 -0.000 0.000 0.268 195 T C 0.579 175.322 174.700 0.071 0.000 1.037 195 T CA 1.464 63.613 62.100 0.082 0.000 1.144 195 T CB -0.318 68.582 68.868 0.054 0.000 0.864 195 T HN 0.614 nan 8.240 nan 0.000 0.444 196 S N -1.037 114.717 115.700 0.089 0.000 2.703 196 S HA 0.485 4.955 4.470 -0.000 0.000 0.273 196 S C -0.326 174.283 174.600 0.015 0.000 1.178 196 S CA -1.162 57.063 58.200 0.041 0.000 0.838 196 S CB 1.557 64.765 63.200 0.013 0.000 1.178 196 S HN 0.125 nan 8.310 nan 0.000 0.494 197 K N 0.011 120.403 120.400 -0.013 0.000 2.374 197 K HA 0.227 4.547 4.320 -0.000 0.000 0.196 197 K C 0.306 176.868 176.600 -0.063 0.000 1.023 197 K CA -0.152 56.103 56.287 -0.053 0.000 1.103 197 K CB 0.129 32.609 32.500 -0.034 0.000 0.848 197 K HN 0.392 nan 8.250 nan 0.000 0.528 198 R N 0.983 121.458 120.500 -0.042 0.000 2.801 198 R HA -0.006 4.334 4.340 -0.000 0.000 0.273 198 R C -1.623 174.645 176.300 -0.054 0.000 1.080 198 R CA -1.105 54.972 56.100 -0.038 0.000 1.197 198 R CB -0.131 30.156 30.300 -0.022 0.000 1.109 198 R HN -0.138 nan 8.270 nan 0.000 0.535 199 P HA -0.086 nan 4.420 nan 0.000 0.223 199 P C -0.068 177.210 177.300 -0.037 0.000 1.151 199 P CA 1.056 64.128 63.100 -0.047 0.000 0.787 199 P CB 0.112 31.792 31.700 -0.033 0.000 0.788 200 N N -0.772 117.915 118.700 -0.021 0.000 2.279 200 N HA 0.176 4.916 4.740 -0.000 0.000 0.226 200 N C 0.048 175.569 175.510 0.018 0.000 1.126 200 N CA -0.517 52.532 53.050 -0.003 0.000 0.846 200 N CB -0.516 37.968 38.487 -0.004 0.000 1.050 200 N HN -0.113 nan 8.380 nan 0.000 0.502 201 A N 1.018 123.848 122.820 0.017 0.000 2.511 201 A HA 0.389 4.709 4.320 -0.000 0.000 0.242 201 A C 0.366 178.060 177.584 0.182 0.000 1.069 201 A CA -0.542 51.543 52.037 0.080 0.000 0.763 201 A CB -0.209 18.827 19.000 0.059 0.000 1.001 201 A HN 0.586 nan 8.150 nan 0.000 0.498 202 I N 1.655 122.321 120.570 0.159 0.000 2.566 202 I HA 0.688 4.858 4.170 -0.000 0.000 0.303 202 I C -0.615 175.595 176.117 0.155 0.000 0.983 202 I CA -0.835 60.560 61.300 0.159 0.000 1.235 202 I CB 1.426 39.439 38.000 0.022 0.000 1.386 202 I HN 0.550 nan 8.210 nan 0.000 0.494 203 L N 6.364 127.631 121.223 0.074 0.000 2.309 203 L HA 0.612 4.952 4.340 -0.000 0.000 0.282 203 L C -0.854 175.984 176.870 -0.053 0.000 1.036 203 L CA 0.064 54.762 54.840 -0.237 0.000 0.806 203 L CB 0.742 42.516 42.059 -0.476 0.000 1.220 203 L HN 0.696 nan 8.230 nan 0.000 0.429 204 K N 4.494 124.829 120.400 -0.110 0.000 2.426 204 K HA 0.469 4.789 4.320 -0.000 0.000 0.251 204 K C -1.630 174.942 176.600 -0.046 0.000 0.941 204 K CA -1.098 55.178 56.287 -0.018 0.000 0.808 204 K CB 2.484 34.989 32.500 0.008 0.000 1.265 204 K HN 0.433 nan 8.250 nan 0.000 0.432 205 L N 2.130 123.346 121.223 -0.012 0.000 2.290 205 L HA 0.284 4.624 4.340 -0.000 0.000 0.284 205 L C -0.043 176.876 176.870 0.081 0.000 1.078 205 L CA 0.544 55.344 54.840 -0.065 0.000 0.815 205 L CB 1.002 42.958 42.059 -0.172 0.000 1.162 205 L HN 0.829 nan 8.230 nan 0.000 0.435 206 T N 0.306 114.905 114.554 0.075 0.000 2.919 206 T HA 0.492 4.842 4.350 -0.000 0.000 0.282 206 T C -0.744 174.126 174.700 0.284 0.000 1.020 206 T CA -0.660 61.570 62.100 0.218 0.000 0.994 206 T CB 1.089 70.045 68.868 0.147 0.000 1.180 206 T HN 0.658 nan 8.240 nan 0.000 0.566 207 D N 0.183 120.786 120.400 0.338 0.000 3.830 207 D HA -0.135 4.505 4.640 -0.000 0.000 0.247 207 D C -1.051 175.292 176.300 0.073 0.000 1.073 207 D CA 0.270 54.398 54.000 0.213 0.000 1.116 207 D CB -0.971 39.887 40.800 0.096 0.000 0.909 207 D HN 0.520 nan 8.370 nan 0.000 0.418 208 F N 0.159 120.066 119.950 -0.071 0.000 2.798 208 F HA 0.279 4.806 4.527 -0.000 0.000 0.291 208 F C 2.130 177.826 175.800 -0.174 0.000 1.174 208 F CA 0.004 57.892 58.000 -0.187 0.000 1.392 208 F CB 0.672 39.613 39.000 -0.098 0.000 0.966 208 F HN 0.331 nan 8.300 nan 0.000 0.509 209 G N -1.220 107.489 108.800 -0.151 0.000 2.920 209 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.208 209 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.208 209 G C 0.823 175.511 174.900 -0.352 0.000 1.159 209 G CA 0.340 45.291 45.100 -0.248 0.000 0.784 209 G HN 0.264 nan 8.290 nan 0.000 0.535 210 F N 0.619 120.495 119.950 -0.123 0.000 2.729 210 F HA 0.524 5.051 4.527 -0.000 0.000 0.315 210 F C 1.271 176.991 175.800 -0.134 0.000 1.102 210 F CA -1.606 56.325 58.000 -0.114 0.000 1.204 210 F CB 0.164 39.090 39.000 -0.124 0.000 1.052 210 F HN 0.098 nan 8.300 nan 0.000 0.551 211 A N 1.422 124.239 122.820 -0.005 0.000 2.450 211 A HA 0.426 4.745 4.320 -0.000 0.000 0.255 211 A C 0.409 178.022 177.584 0.048 0.000 1.096 211 A CA -0.069 51.957 52.037 -0.017 0.000 0.778 211 A CB 0.201 19.226 19.000 0.042 0.000 1.031 211 A HN 0.153 nan 8.150 nan 0.000 0.494 212 K N 2.384 122.800 120.400 0.027 0.000 2.259 212 K HA 0.268 4.588 4.320 -0.000 0.000 0.252 212 K C -0.674 175.927 176.600 0.003 0.000 0.936 212 K CA -0.540 55.756 56.287 0.015 0.000 0.810 212 K CB 2.163 34.655 32.500 -0.012 0.000 1.143 212 K HN 0.809 nan 8.250 nan 0.000 0.427 213 E N 1.429 121.633 120.200 0.007 0.000 2.351 213 E HA -0.055 4.295 4.350 -0.000 0.000 0.266 213 E C 0.978 177.543 176.600 -0.058 0.000 1.031 213 E CA 0.140 56.533 56.400 -0.012 0.000 0.911 213 E CB 0.659 30.361 29.700 0.003 0.000 0.986 213 E HN 0.608 nan 8.360 nan 0.000 0.446 214 T N -0.297 114.196 114.554 -0.102 0.000 2.942 214 T HA -0.094 4.256 4.350 -0.000 0.000 0.265 214 T C 1.184 175.790 174.700 -0.156 0.000 1.062 214 T CA 0.519 62.505 62.100 -0.190 0.000 1.139 214 T CB 0.240 68.946 68.868 -0.271 0.000 0.883 214 T HN 0.304 nan 8.240 nan 0.000 0.468 215 T N 1.478 115.979 114.554 -0.089 0.000 2.918 215 T HA 0.534 4.884 4.350 -0.000 0.000 0.283 215 T C 0.099 174.784 174.700 -0.024 0.000 1.001 215 T CA -0.646 61.423 62.100 -0.051 0.000 1.041 215 T CB 1.179 70.028 68.868 -0.032 0.000 1.028 215 T HN 0.342 nan 8.240 nan 0.000 0.511 231 A N 8.670 131.500 122.820 0.016 0.000 2.507 231 A HA 0.555 4.875 4.320 -0.000 0.000 0.235 231 A C -1.150 176.448 177.584 0.023 0.000 1.070 231 A CA -0.018 52.031 52.037 0.019 0.000 0.768 231 A CB 0.064 19.075 19.000 0.017 0.000 1.011 231 A HN 0.805 nan 8.150 nan 0.000 0.502 232 P HA -0.131 nan 4.420 nan 0.000 0.221 232 P C 0.489 177.814 177.300 0.041 0.000 1.150 232 P CA 1.315 64.435 63.100 0.034 0.000 0.800 232 P CB -0.024 31.700 31.700 0.040 0.000 0.787 233 E N -0.153 120.070 120.200 0.039 0.000 2.463 233 E HA -0.045 4.305 4.350 -0.000 0.000 0.201 233 E C 1.218 177.839 176.600 0.035 0.000 1.045 233 E CA 0.560 56.985 56.400 0.041 0.000 0.872 233 E CB -0.521 29.193 29.700 0.023 0.000 0.797 233 E HN 0.173 nan 8.360 nan 0.000 0.538 234 V N 0.413 120.344 119.914 0.029 0.000 3.427 234 V HA 0.240 4.360 4.120 -0.000 0.000 0.305 234 V C 0.277 176.386 176.094 0.024 0.000 1.412 234 V CA 0.067 62.381 62.300 0.024 0.000 1.086 234 V CB -0.226 31.607 31.823 0.017 0.000 0.964 234 V HN 0.132 nan 8.190 nan 0.000 0.439 241 D N 1.296 121.640 120.400 -0.093 0.000 2.240 241 D HA -0.016 4.624 4.640 -0.000 0.000 0.206 241 D C 1.262 177.495 176.300 -0.112 0.000 0.963 241 D CA 0.865 54.804 54.000 -0.101 0.000 0.863 241 D CB 0.323 41.039 40.800 -0.139 0.000 0.973 241 D HN 0.493 nan 8.370 nan 0.000 0.501 242 K N 0.993 121.243 120.400 -0.251 0.000 2.103 242 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 242 K C 2.139 178.738 176.600 -0.002 0.000 1.048 242 K CA 1.407 57.465 56.287 -0.381 0.000 0.930 242 K CB -0.007 32.101 32.500 -0.653 0.000 0.716 242 K HN 0.071 nan 8.250 nan 0.000 0.444 243 S N 0.093 115.816 115.700 0.037 0.000 2.522 243 S HA -0.112 4.358 4.470 -0.000 0.000 0.227 243 S C 2.136 176.812 174.600 0.128 0.000 0.986 243 S CA 0.710 58.977 58.200 0.111 0.000 0.929 243 S CB -0.491 62.777 63.200 0.114 0.000 0.769 243 S HN 0.404 nan 8.310 nan 0.000 0.529 244 C N 2.021 121.373 119.300 0.086 0.000 2.466 244 C HA -0.017 4.443 4.460 -0.000 0.000 0.278 244 C C 2.204 177.294 174.990 0.167 0.000 1.288 244 C CA 0.966 60.040 59.018 0.093 0.000 1.722 244 C CB -1.360 26.394 27.740 0.023 0.000 2.017 244 C HN 0.526 nan 8.230 nan 0.000 0.488 245 D N 0.489 120.984 120.400 0.158 0.000 2.221 245 D HA -0.101 4.539 4.640 -0.000 0.000 0.204 245 D C 2.080 178.428 176.300 0.079 0.000 0.982 245 D CA 1.200 55.285 54.000 0.142 0.000 0.857 245 D CB -0.253 40.686 40.800 0.233 0.000 0.934 245 D HN 0.439 nan 8.370 nan 0.000 0.475 246 M N -1.141 118.532 119.600 0.122 0.000 2.435 246 M HA -0.025 4.455 4.480 -0.000 0.000 0.265 246 M C 2.012 178.377 176.300 0.108 0.000 1.104 246 M CA 0.371 55.702 55.300 0.052 0.000 1.140 246 M CB -0.797 31.862 32.600 0.099 0.000 1.372 246 M HN 0.285 nan 8.290 nan 0.000 0.456 247 W N 1.399 122.701 121.300 0.004 0.000 2.409 247 W HA -0.107 4.553 4.660 -0.000 0.000 0.299 247 W C 1.778 178.305 176.519 0.013 0.000 1.203 247 W CA 1.464 58.819 57.345 0.015 0.000 1.298 247 W CB -0.395 29.072 29.460 0.012 0.000 1.127 247 W HN 0.163 nan 8.180 nan 0.000 0.528 248 S N 1.796 117.600 115.700 0.174 0.000 2.359 248 S HA -0.238 4.232 4.470 -0.000 0.000 0.224 248 S C 1.786 176.355 174.600 -0.052 0.000 1.035 248 S CA 1.808 60.041 58.200 0.055 0.000 1.018 248 S CB -0.812 62.447 63.200 0.098 0.000 0.876 248 S HN 0.130 nan 8.310 nan 0.000 0.448 249 L N 1.536 122.711 121.223 -0.080 0.000 2.079 249 L HA -0.048 4.292 4.340 -0.000 0.000 0.210 249 L C 2.550 179.393 176.870 -0.045 0.000 1.081 249 L CA 1.744 56.515 54.840 -0.115 0.000 0.752 249 L CB -1.391 40.472 42.059 -0.326 0.000 0.896 249 L HN 0.411 nan 8.230 nan 0.000 0.433 250 G N -1.679 107.062 108.800 -0.098 0.000 2.408 250 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.217 250 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.217 250 G C 1.601 176.409 174.900 -0.154 0.000 1.150 250 G CA 0.947 45.979 45.100 -0.114 0.000 0.776 250 G HN 0.275 nan 8.290 nan 0.000 0.542 251 V N 0.884 120.646 119.914 -0.252 0.000 2.346 251 V HA -0.040 4.080 4.120 -0.000 0.000 0.244 251 V C 2.742 178.865 176.094 0.048 0.000 1.037 251 V CA 1.149 63.326 62.300 -0.205 0.000 1.029 251 V CB -0.323 31.353 31.823 -0.246 0.000 0.663 251 V HN 0.355 nan 8.190 nan 0.000 0.454 252 I N -0.360 120.260 120.570 0.084 0.000 2.163 252 I HA -0.371 3.799 4.170 -0.000 0.000 0.243 252 I C 2.542 178.819 176.117 0.267 0.000 1.085 252 I CA 2.292 63.718 61.300 0.210 0.000 1.347 252 I CB -0.292 37.777 38.000 0.116 0.000 1.044 252 I HN 0.336 nan 8.210 nan 0.000 0.408 253 M N -0.284 119.437 119.600 0.201 0.000 2.108 253 M HA -0.316 4.164 4.480 -0.000 0.000 0.261 253 M C 2.463 178.909 176.300 0.242 0.000 1.066 253 M CA 2.012 57.451 55.300 0.230 0.000 1.107 253 M CB -0.369 32.343 32.600 0.186 0.000 1.356 253 M HN 0.217 nan 8.290 nan 0.000 0.406 254 Y N 1.162 121.535 120.300 0.120 0.000 2.081 254 Y HA -0.295 4.255 4.550 -0.000 0.000 0.280 254 Y C 1.861 177.862 175.900 0.169 0.000 1.163 254 Y CA 2.500 60.730 58.100 0.216 0.000 1.135 254 Y CB -0.395 38.065 38.460 0.000 0.000 0.970 254 Y HN 0.265 nan 8.280 nan 0.000 0.498 255 I N -0.297 120.434 120.570 0.268 0.000 2.099 255 I HA -0.383 3.787 4.170 -0.000 0.000 0.239 255 I C 2.446 178.510 176.117 -0.088 0.000 1.066 255 I CA 1.610 62.919 61.300 0.015 0.000 1.324 255 I CB -0.783 37.181 38.000 -0.060 0.000 1.037 255 I HN 0.251 nan 8.210 nan 0.000 0.401 256 L N 0.290 121.621 121.223 0.181 0.000 2.151 256 L HA -0.273 4.067 4.340 -0.000 0.000 0.215 256 L C 2.359 179.322 176.870 0.155 0.000 1.084 256 L CA 1.508 56.527 54.840 0.298 0.000 0.764 256 L CB -0.371 41.949 42.059 0.435 0.000 0.891 256 L HN 0.365 nan 8.230 nan 0.000 0.435 257 L N -1.680 119.490 121.223 -0.090 0.000 2.477 257 L HA -0.057 4.283 4.340 -0.000 0.000 0.220 257 L C 1.972 178.431 176.870 -0.686 0.000 1.106 257 L CA 0.399 55.027 54.840 -0.353 0.000 0.851 257 L CB 0.085 41.803 42.059 -0.569 0.000 0.994 257 L HN 0.556 nan 8.230 nan 0.000 0.462 258 C N -4.793 114.100 119.300 -0.677 0.000 4.304 258 C HA 0.636 5.096 4.460 -0.000 0.000 0.455 258 C C 1.548 176.255 174.990 -0.471 0.000 1.625 258 C CA 0.126 58.689 59.018 -0.759 0.000 2.132 258 C CB 0.699 27.691 27.740 -1.247 0.000 3.225 258 C HN 0.538 nan 8.230 nan 0.000 0.669 259 G N 0.887 109.445 108.800 -0.403 0.000 2.259 259 G HA2 -0.090 3.869 3.960 -0.000 0.000 0.217 259 G HA3 -0.090 3.869 3.960 -0.000 0.000 0.217 259 G C -0.238 174.575 174.900 -0.146 0.000 1.001 259 G CA 0.554 45.500 45.100 -0.257 0.000 0.627 259 G HN 1.395 nan 8.290 nan 0.000 0.501 260 Y N 0.166 120.462 120.300 -0.006 0.000 2.562 260 Y HA 0.868 5.418 4.550 -0.000 0.000 0.343 260 Y C -2.567 173.495 175.900 0.269 0.000 1.025 260 Y CA -3.125 55.025 58.100 0.083 0.000 1.082 260 Y CB 1.012 39.519 38.460 0.079 0.000 1.264 260 Y HN 0.081 nan 8.280 nan 0.000 0.478 261 P HA 0.148 nan 4.420 nan 0.000 0.274 261 P C -2.285 175.113 177.300 0.163 0.000 1.237 261 P CA -1.740 61.529 63.100 0.282 0.000 0.793 261 P CB 1.424 33.252 31.700 0.214 0.000 0.977 262 P HA -0.006 nan 4.420 nan 0.000 0.222 262 P C -0.195 176.426 177.300 -1.132 0.000 1.153 262 P CA 1.254 63.473 63.100 -1.467 0.000 0.798 262 P CB 0.122 30.524 31.700 -2.165 0.000 0.796 263 F N 0.416 120.162 119.950 -0.341 0.000 2.496 263 F HA 0.397 4.924 4.527 -0.000 0.000 0.341 263 F C 0.317 176.035 175.800 -0.138 0.000 1.134 263 F CA -1.230 56.589 58.000 -0.301 0.000 0.968 263 F CB 1.131 40.045 39.000 -0.142 0.000 1.205 263 F HN -0.101 nan 8.300 nan 0.000 0.436 273 P HA 0.035 nan 4.420 nan 0.000 0.217 273 P C 1.588 178.883 177.300 -0.008 0.000 1.154 273 P CA 1.314 64.409 63.100 -0.008 0.000 0.841 273 P CB -0.169 31.527 31.700 -0.006 0.000 0.788 274 G N 0.155 108.957 108.800 0.004 0.000 2.418 274 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 274 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 274 G C 1.681 176.584 174.900 0.004 0.000 1.158 274 G CA 0.831 45.935 45.100 0.006 0.000 0.771 274 G HN 0.177 nan 8.290 nan 0.000 0.545 275 M N 0.098 119.707 119.600 0.014 0.000 2.086 275 M HA -0.003 4.477 4.480 -0.000 0.000 0.261 275 M C 2.571 178.852 176.300 -0.033 0.000 1.067 275 M CA 1.609 56.919 55.300 0.017 0.000 1.116 275 M CB -0.207 32.421 32.600 0.046 0.000 1.348 275 M HN 0.246 nan 8.290 nan 0.000 0.407 276 K N -0.855 119.520 120.400 -0.042 0.000 2.103 276 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 276 K C 1.540 178.080 176.600 -0.099 0.000 1.048 276 K CA 1.921 58.160 56.287 -0.080 0.000 0.930 276 K CB -0.037 32.427 32.500 -0.060 0.000 0.716 276 K HN 0.343 nan 8.250 nan 0.000 0.444 277 T N 0.578 115.094 114.554 -0.064 0.000 2.770 277 T HA -0.056 4.294 4.350 -0.000 0.000 0.263 277 T C 1.763 176.426 174.700 -0.062 0.000 1.039 277 T CA 1.111 63.177 62.100 -0.057 0.000 1.142 277 T CB -0.097 68.752 68.868 -0.031 0.000 0.868 277 T HN 0.331 nan 8.240 nan 0.000 0.435 278 R N 0.439 120.917 120.500 -0.037 0.000 2.096 278 R HA 0.024 4.364 4.340 -0.000 0.000 0.235 278 R C 2.386 178.629 176.300 -0.096 0.000 1.127 278 R CA 1.143 57.257 56.100 0.023 0.000 0.968 278 R CB -0.527 29.846 30.300 0.122 0.000 0.861 278 R HN 0.399 nan 8.270 nan 0.000 0.440 279 I N 0.516 120.858 120.570 -0.379 0.000 2.113 279 I HA -0.278 3.892 4.170 -0.000 0.000 0.238 279 I C 2.561 178.449 176.117 -0.381 0.000 1.070 279 I CA 1.287 62.117 61.300 -0.782 0.000 1.332 279 I CB -0.314 37.292 38.000 -0.656 0.000 1.044 279 I HN 0.126 nan 8.210 nan 0.000 0.402 280 R N 0.370 120.718 120.500 -0.253 0.000 2.113 280 R HA -0.202 4.138 4.340 -0.000 0.000 0.244 280 R C 2.164 178.406 176.300 -0.097 0.000 1.142 280 R CA 1.498 57.495 56.100 -0.172 0.000 0.953 280 R CB -0.449 29.773 30.300 -0.130 0.000 0.860 280 R HN 0.359 nan 8.270 nan 0.000 0.438 281 M N -0.850 118.715 119.600 -0.059 0.000 2.394 281 M HA 0.054 4.534 4.480 -0.000 0.000 0.264 281 M C 1.081 177.416 176.300 0.058 0.000 1.073 281 M CA 1.051 56.348 55.300 -0.006 0.000 1.111 281 M CB -0.642 31.957 32.600 -0.001 0.000 1.401 281 M HN 0.451 nan 8.290 nan 0.000 0.448 282 G N 3.140 112.009 108.800 0.115 0.000 2.295 282 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.287 282 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.287 282 G C -0.053 175.060 174.900 0.354 0.000 1.055 282 G CA 0.337 45.660 45.100 0.371 0.000 0.922 282 G HN 0.706 nan 8.290 nan 0.000 0.503 283 Q N -0.578 119.404 119.800 0.303 0.000 2.303 283 Q HA 0.709 5.049 4.340 -0.000 0.000 0.257 283 Q C -0.267 175.799 176.000 0.110 0.000 0.941 283 Q CA -0.910 54.945 55.803 0.086 0.000 0.931 283 Q CB 1.215 29.964 28.738 0.019 0.000 1.215 283 Q HN 1.234 nan 8.270 nan 0.000 0.437 284 Y N -0.966 119.191 120.300 -0.238 0.000 2.620 284 Y HA 0.501 5.051 4.550 -0.000 0.000 0.331 284 Y C -1.713 173.894 175.900 -0.488 0.000 1.173 284 Y CA -1.227 56.576 58.100 -0.495 0.000 1.076 284 Y CB 1.085 38.953 38.460 -0.986 0.000 1.336 284 Y HN 0.664 nan 8.280 nan 0.000 0.459 285 E N 1.825 121.820 120.200 -0.342 0.000 2.281 285 E HA 0.553 4.903 4.350 -0.000 0.000 0.257 285 E C -1.723 174.582 176.600 -0.493 0.000 0.971 285 E CA -1.090 55.076 56.400 -0.389 0.000 0.839 285 E CB 1.952 31.566 29.700 -0.143 0.000 1.238 285 E HN 0.542 nan 8.360 nan 0.000 0.412 286 F N 1.007 120.818 119.950 -0.233 0.000 2.387 286 F HA 0.317 4.844 4.527 -0.000 0.000 0.332 286 F C -2.033 173.714 175.800 -0.089 0.000 1.174 286 F CA -2.132 55.532 58.000 -0.560 0.000 1.257 286 F CB 0.323 38.963 39.000 -0.601 0.000 1.569 286 F HN 0.135 nan 8.300 nan 0.000 0.554 287 P HA -0.030 nan 4.420 nan 0.000 0.271 287 P C -0.574 176.940 177.300 0.356 0.000 1.233 287 P CA 0.127 63.414 63.100 0.312 0.000 0.795 287 P CB 0.625 32.533 31.700 0.347 0.000 0.936 288 N N 0.680 119.505 118.700 0.208 0.000 2.432 288 N HA 0.313 5.053 4.740 -0.000 0.000 0.292 288 N C -1.646 173.916 175.510 0.087 0.000 1.193 288 N CA -1.859 51.275 53.050 0.140 0.000 0.878 288 N CB -0.337 38.212 38.487 0.103 0.000 1.252 288 N HN 0.267 nan 8.380 nan 0.000 0.520 289 P HA -0.064 nan 4.420 nan 0.000 0.225 289 P C 0.703 177.902 177.300 -0.169 0.000 1.156 289 P CA 0.940 64.027 63.100 -0.021 0.000 0.787 289 P CB 0.449 32.158 31.700 0.014 0.000 0.802 290 E N -0.480 119.530 120.200 -0.316 0.000 2.208 290 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 290 E C 1.246 177.609 176.600 -0.395 0.000 0.988 290 E CA 0.930 56.909 56.400 -0.702 0.000 0.828 290 E CB -1.086 28.263 29.700 -0.584 0.000 0.763 290 E HN 0.365 nan 8.360 nan 0.000 0.478 291 W N 2.376 123.628 121.300 -0.080 0.000 3.290 291 W HA 0.102 4.762 4.660 -0.000 0.000 0.287 291 W C 2.502 179.001 176.519 -0.034 0.000 1.288 291 W CA 0.715 58.032 57.345 -0.047 0.000 1.725 291 W CB 0.222 29.706 29.460 0.040 0.000 1.103 291 W HN 0.160 nan 8.180 nan 0.000 0.670 292 S N 0.146 115.931 115.700 0.141 0.000 2.368 292 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 292 S C 1.338 175.985 174.600 0.078 0.000 1.030 292 S CA 1.421 59.688 58.200 0.113 0.000 0.999 292 S CB -0.199 63.055 63.200 0.089 0.000 0.844 292 S HN 0.108 nan 8.310 nan 0.000 0.459 293 E N 0.808 121.045 120.200 0.062 0.000 2.465 293 E HA 0.364 4.714 4.350 -0.000 0.000 0.195 293 E C -0.677 175.939 176.600 0.027 0.000 1.028 293 E CA -0.189 56.237 56.400 0.044 0.000 0.899 293 E CB 0.723 30.451 29.700 0.045 0.000 1.032 293 E HN 0.383 nan 8.360 nan 0.000 0.468 294 V N 2.022 121.951 119.914 0.024 0.000 2.498 294 V HA 0.147 4.267 4.120 -0.000 0.000 0.279 294 V C 0.586 176.687 176.094 0.012 0.000 1.048 294 V CA -0.743 61.561 62.300 0.007 0.000 0.967 294 V CB 1.248 33.063 31.823 -0.013 0.000 0.988 294 V HN 0.270 nan 8.190 nan 0.000 0.473 295 S N 2.729 118.435 115.700 0.010 0.000 2.573 295 S HA 0.045 4.515 4.470 -0.000 0.000 0.277 295 S C 0.977 175.534 174.600 -0.071 0.000 1.346 295 S CA 0.079 58.278 58.200 -0.002 0.000 1.034 295 S CB 0.900 64.131 63.200 0.051 0.000 0.879 295 S HN 0.823 nan 8.310 nan 0.000 0.528 296 E N 1.046 121.210 120.200 -0.060 0.000 2.208 296 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 296 E C 1.852 178.379 176.600 -0.122 0.000 0.988 296 E CA 1.675 58.016 56.400 -0.098 0.000 0.828 296 E CB -0.294 29.378 29.700 -0.048 0.000 0.763 296 E HN 0.938 nan 8.360 nan 0.000 0.478 297 E N -0.589 119.563 120.200 -0.080 0.000 2.358 297 E HA -0.068 4.282 4.350 -0.000 0.000 0.195 297 E C 1.462 177.940 176.600 -0.202 0.000 1.010 297 E CA 0.995 57.364 56.400 -0.051 0.000 0.856 297 E CB 0.126 29.864 29.700 0.063 0.000 0.795 297 E HN 0.187 nan 8.360 nan 0.000 0.504 298 V N 0.852 120.528 119.914 -0.397 0.000 2.535 298 V HA -0.077 4.042 4.120 -0.000 0.000 0.246 298 V C 2.118 177.932 176.094 -0.467 0.000 1.045 298 V CA 1.457 63.333 62.300 -0.705 0.000 1.058 298 V CB -0.414 30.830 31.823 -0.966 0.000 0.689 298 V HN 0.103 nan 8.190 nan 0.000 0.461 299 K N -0.293 119.836 120.400 -0.452 0.000 2.097 299 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 299 K C 2.222 178.697 176.600 -0.209 0.000 1.049 299 K CA 1.442 57.341 56.287 -0.646 0.000 0.933 299 K CB -0.233 31.698 32.500 -0.948 0.000 0.717 299 K HN 0.237 nan 8.250 nan 0.000 0.442 300 M N 0.208 119.723 119.600 -0.141 0.000 2.099 300 M HA -0.093 4.387 4.480 -0.000 0.000 0.262 300 M C 2.149 178.446 176.300 -0.006 0.000 1.067 300 M CA 1.175 56.465 55.300 -0.017 0.000 1.124 300 M CB -0.892 31.715 32.600 0.011 0.000 1.353 300 M HN 0.140 nan 8.290 nan 0.000 0.410 301 L N 0.866 122.021 121.223 -0.113 0.000 2.013 301 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 301 L C 2.188 179.027 176.870 -0.051 0.000 1.073 301 L CA 1.870 56.612 54.840 -0.164 0.000 0.753 301 L CB -0.799 40.953 42.059 -0.512 0.000 0.890 301 L HN 0.254 nan 8.230 nan 0.000 0.432 302 I N -1.130 119.408 120.570 -0.055 0.000 2.315 302 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 302 I C 2.565 178.759 176.117 0.129 0.000 1.117 302 I CA 1.006 62.337 61.300 0.052 0.000 1.404 302 I CB -0.409 37.681 38.000 0.151 0.000 1.071 302 I HN 0.262 nan 8.210 nan 0.000 0.419 303 R N 0.672 121.294 120.500 0.203 0.000 2.148 303 R HA -0.155 4.185 4.340 -0.000 0.000 0.227 303 R C 2.170 178.574 176.300 0.174 0.000 1.103 303 R CA 1.108 57.355 56.100 0.246 0.000 0.983 303 R CB -0.363 30.073 30.300 0.226 0.000 0.874 303 R HN 0.452 nan 8.270 nan 0.000 0.451 304 N N 1.317 120.098 118.700 0.134 0.000 2.092 304 N HA -0.108 4.632 4.740 -0.000 0.000 0.189 304 N C 1.815 177.414 175.510 0.148 0.000 1.040 304 N CA 1.216 54.347 53.050 0.136 0.000 0.845 304 N CB -0.106 38.461 38.487 0.134 0.000 1.017 304 N HN 0.126 nan 8.380 nan 0.000 0.426 305 L N 0.865 122.163 121.223 0.125 0.000 2.081 305 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 305 L C 2.134 179.076 176.870 0.120 0.000 1.080 305 L CA 0.849 55.757 54.840 0.114 0.000 0.754 305 L CB -0.331 41.767 42.059 0.064 0.000 0.893 305 L HN 0.208 nan 8.230 nan 0.000 0.433 306 L N -0.342 120.910 121.223 0.048 0.000 2.627 306 L HA -0.005 4.335 4.340 -0.000 0.000 0.233 306 L C 0.543 177.667 176.870 0.422 0.000 1.144 306 L CA -0.188 54.659 54.840 0.011 0.000 0.892 306 L CB -0.389 41.523 42.059 -0.245 0.000 1.039 306 L HN 0.074 nan 8.230 nan 0.000 0.442 307 K N 0.852 121.452 120.400 0.332 0.000 2.473 307 K HA -0.065 4.255 4.320 -0.000 0.000 0.277 307 K C 1.380 178.167 176.600 0.312 0.000 1.052 307 K CA 0.291 56.751 56.287 0.287 0.000 1.114 307 K CB 0.500 33.116 32.500 0.193 0.000 0.869 307 K HN 0.036 nan 8.250 nan 0.000 0.481 308 T N 1.731 116.426 114.554 0.235 0.000 2.624 308 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 308 T C 0.590 175.288 174.700 -0.003 0.000 1.041 308 T CA 1.590 63.733 62.100 0.072 0.000 1.159 308 T CB -0.075 68.820 68.868 0.046 0.000 0.863 308 T HN 0.509 nan 8.240 nan 0.000 0.434 309 E N 1.731 121.951 120.200 0.032 0.000 2.129 309 E HA 0.143 4.493 4.350 -0.000 0.000 0.283 309 E C -1.939 174.678 176.600 0.027 0.000 1.080 309 E CA -2.526 53.879 56.400 0.008 0.000 0.867 309 E CB 1.197 30.906 29.700 0.015 0.000 1.056 309 E HN 0.059 nan 8.360 nan 0.000 0.404 310 P HA -0.208 nan 4.420 nan 0.000 0.214 310 P C 0.935 178.265 177.300 0.050 0.000 1.169 310 P CA 2.392 65.509 63.100 0.028 0.000 0.908 310 P CB -0.121 31.579 31.700 0.000 0.000 0.791 311 T N -3.280 111.287 114.554 0.021 0.000 2.996 311 T HA -0.197 4.153 4.350 -0.000 0.000 0.271 311 T C 1.857 176.585 174.700 0.046 0.000 1.126 311 T CA 1.088 63.203 62.100 0.024 0.000 1.103 311 T CB -0.802 68.059 68.868 -0.011 0.000 0.870 311 T HN 0.206 nan 8.240 nan 0.000 0.528 312 Q N 0.157 119.990 119.800 0.056 0.000 2.269 312 Q HA 0.150 4.490 4.340 -0.000 0.000 0.201 312 Q C 0.987 177.045 176.000 0.097 0.000 0.946 312 Q CA 0.066 55.911 55.803 0.069 0.000 0.877 312 Q CB 0.225 29.004 28.738 0.069 0.000 0.963 312 Q HN 0.528 nan 8.270 nan 0.000 0.472 313 R N 0.462 121.031 120.500 0.115 0.000 2.784 313 R HA 0.075 4.415 4.340 -0.000 0.000 0.266 313 R C 0.258 176.638 176.300 0.134 0.000 1.044 313 R CA 0.004 56.189 56.100 0.141 0.000 1.151 313 R CB 0.372 30.772 30.300 0.166 0.000 1.037 313 R HN 0.202 nan 8.270 nan 0.000 0.478 314 M N 1.074 120.765 119.600 0.152 0.000 2.247 314 M HA 0.145 4.625 4.480 -0.000 0.000 0.326 314 M C -0.046 176.352 176.300 0.163 0.000 1.134 314 M CA -0.129 55.267 55.300 0.161 0.000 1.136 314 M CB 1.308 34.028 32.600 0.200 0.000 1.454 314 M HN 0.753 nan 8.290 nan 0.000 0.467 315 T N 0.438 115.089 114.554 0.162 0.000 2.902 315 T HA 0.253 4.603 4.350 -0.000 0.000 0.280 315 T C 0.823 175.635 174.700 0.186 0.000 0.992 315 T CA -0.857 61.341 62.100 0.163 0.000 1.015 315 T CB 1.053 70.006 68.868 0.142 0.000 1.044 315 T HN 0.700 nan 8.240 nan 0.000 0.520 316 I N 1.085 121.754 120.570 0.165 0.000 2.493 316 I HA -0.048 4.122 4.170 -0.000 0.000 0.254 316 I C 2.319 178.554 176.117 0.196 0.000 1.160 316 I CA 1.661 63.036 61.300 0.124 0.000 1.445 316 I CB -0.818 37.178 38.000 -0.007 0.000 1.086 316 I HN 0.897 nan 8.210 nan 0.000 0.433 317 T N 0.110 114.762 114.554 0.164 0.000 2.777 317 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 317 T C 1.701 176.499 174.700 0.163 0.000 1.040 317 T CA 1.561 63.749 62.100 0.147 0.000 1.141 317 T CB -0.214 68.721 68.868 0.111 0.000 0.868 317 T HN 0.448 nan 8.240 nan 0.000 0.444 318 E N 0.066 120.371 120.200 0.176 0.000 2.204 318 E HA -0.043 4.307 4.350 -0.000 0.000 0.194 318 E C 1.688 178.434 176.600 0.243 0.000 0.989 318 E CA 0.630 57.135 56.400 0.176 0.000 0.824 318 E CB -0.162 29.636 29.700 0.163 0.000 0.756 318 E HN 0.536 nan 8.360 nan 0.000 0.477 319 F N 0.709 120.732 119.950 0.121 0.000 2.149 319 F HA -0.114 4.413 4.527 -0.000 0.000 0.294 319 F C 2.025 177.907 175.800 0.137 0.000 1.095 319 F CA 0.862 58.942 58.000 0.133 0.000 1.276 319 F CB 0.107 39.160 39.000 0.088 0.000 1.023 319 F HN -0.078 nan 8.300 nan 0.000 0.480 320 M N 0.577 120.372 119.600 0.324 0.000 2.358 320 M HA -0.163 4.317 4.480 -0.000 0.000 0.264 320 M C 1.147 177.490 176.300 0.070 0.000 1.064 320 M CA 1.162 56.562 55.300 0.168 0.000 1.093 320 M CB -1.383 31.327 32.600 0.183 0.000 1.401 320 M HN 0.296 nan 8.290 nan 0.000 0.440 321 N N -0.933 117.821 118.700 0.090 0.000 2.236 321 N HA -0.041 4.699 4.740 -0.000 0.000 0.196 321 N C 0.308 175.849 175.510 0.052 0.000 1.114 321 N CA 0.018 53.103 53.050 0.059 0.000 0.859 321 N CB 0.379 38.900 38.487 0.058 0.000 0.982 321 N HN 0.359 nan 8.380 nan 0.000 0.493 322 H N 3.232 122.279 119.070 -0.038 0.000 2.764 322 H HA 0.079 4.635 4.556 -0.000 0.000 0.341 322 H C -1.522 173.797 175.328 -0.014 0.000 1.072 322 H CA -1.014 55.016 56.048 -0.029 0.000 1.444 322 H CB 1.623 31.342 29.762 -0.072 0.000 1.458 322 H HN 0.009 nan 8.280 nan 0.000 0.572 323 P HA -0.141 nan 4.420 nan 0.000 0.222 323 P C 1.560 179.005 177.300 0.242 0.000 1.147 323 P CA 0.817 63.975 63.100 0.097 0.000 0.790 323 P CB -0.076 31.619 31.700 -0.009 0.000 0.780 324 W N 0.863 122.342 121.300 0.298 0.000 2.381 324 W HA -0.120 4.540 4.660 -0.000 0.000 0.301 324 W C 1.981 178.460 176.519 -0.067 0.000 1.205 324 W CA 1.147 58.517 57.345 0.043 0.000 1.285 324 W CB -0.460 28.939 29.460 -0.101 0.000 1.133 324 W HN -0.254 nan 8.180 nan 0.000 0.521 325 I N 0.105 120.719 120.570 0.073 0.000 2.277 325 I HA -0.219 3.951 4.170 -0.000 0.000 0.243 325 I C 2.271 178.311 176.117 -0.130 0.000 1.094 325 I CA 1.681 62.893 61.300 -0.147 0.000 1.393 325 I CB -1.432 36.402 38.000 -0.275 0.000 1.078 325 I HN 0.158 nan 8.210 nan 0.000 0.417 326 M N 0.332 119.902 119.600 -0.050 0.000 2.081 326 M HA -0.159 4.321 4.480 -0.000 0.000 0.261 326 M C 1.319 177.582 176.300 -0.062 0.000 1.075 326 M CA 1.690 56.965 55.300 -0.041 0.000 1.133 326 M CB -0.064 32.531 32.600 -0.008 0.000 1.330 326 M HN 0.011 nan 8.290 nan 0.000 0.414 327 Q N 0.635 120.401 119.800 -0.057 0.000 2.810 327 Q HA 0.197 4.537 4.340 -0.000 0.000 0.236 327 Q C 0.293 176.217 176.000 -0.126 0.000 1.278 327 Q CA -0.379 55.383 55.803 -0.070 0.000 1.065 327 Q CB 0.439 29.154 28.738 -0.038 0.000 1.364 327 Q HN 0.469 nan 8.270 nan 0.000 0.570 328 S N -0.259 115.338 115.700 -0.172 0.000 2.371 328 S HA -0.116 4.354 4.470 -0.000 0.000 0.224 328 S C 1.693 176.174 174.600 -0.198 0.000 1.029 328 S CA 1.488 59.531 58.200 -0.260 0.000 0.978 328 S CB 0.059 63.096 63.200 -0.272 0.000 0.833 328 S HN 0.820 nan 8.310 nan 0.000 0.466 329 T N 1.371 115.845 114.554 -0.134 0.000 3.139 329 T HA -0.050 4.300 4.350 -0.000 0.000 0.267 329 T C 0.870 175.518 174.700 -0.085 0.000 1.164 329 T CA 0.753 62.791 62.100 -0.103 0.000 1.075 329 T CB -0.495 68.328 68.868 -0.075 0.000 0.904 329 T HN 0.635 nan 8.240 nan 0.000 0.540 330 K N 0.451 120.798 120.400 -0.088 0.000 2.676 330 K HA 0.504 4.824 4.320 -0.000 0.000 0.205 330 K C -0.139 176.428 176.600 -0.055 0.000 1.084 330 K CA -0.647 55.605 56.287 -0.059 0.000 1.057 330 K CB 0.756 33.235 32.500 -0.035 0.000 0.791 330 K HN 0.260 nan 8.250 nan 0.000 0.484 331 V N 1.729 121.577 119.914 -0.110 0.000 2.427 331 V HA 0.453 4.573 4.120 -0.000 0.000 0.286 331 V C -2.591 173.454 176.094 -0.082 0.000 1.034 331 V CA -2.384 59.861 62.300 -0.092 0.000 0.893 331 V CB 1.202 32.869 31.823 -0.259 0.000 0.982 331 V HN 0.149 nan 8.190 nan 0.000 0.452 332 P HA 0.087 nan 4.420 nan 0.000 0.268 332 P C -0.478 176.787 177.300 -0.058 0.000 1.208 332 P CA 0.100 63.181 63.100 -0.031 0.000 0.777 332 P CB 0.494 32.194 31.700 -0.001 0.000 0.875 333 Q N 0.079 119.841 119.800 -0.063 0.000 2.292 333 Q HA 0.043 4.383 4.340 -0.000 0.000 0.247 333 Q C 0.615 176.576 176.000 -0.066 0.000 0.911 333 Q CA 0.235 55.989 55.803 -0.081 0.000 0.948 333 Q CB -0.837 27.856 28.738 -0.075 0.000 1.093 333 Q HN 0.479 nan 8.270 nan 0.000 0.428 334 T N 0.385 114.910 114.554 -0.048 0.000 2.870 334 T HA 0.241 4.591 4.350 -0.000 0.000 0.300 334 T C -2.507 172.167 174.700 -0.043 0.000 0.989 334 T CA -1.500 60.581 62.100 -0.032 0.000 1.139 334 T CB 0.812 69.675 68.868 -0.008 0.000 0.920 334 T HN -0.027 nan 8.240 nan 0.000 0.537 335 P HA 0.267 nan 4.420 nan 0.000 0.271 335 P C -0.883 176.404 177.300 -0.020 0.000 1.220 335 P CA -0.567 62.511 63.100 -0.038 0.000 0.768 335 P CB 0.442 32.111 31.700 -0.052 0.000 0.848 336 L N 3.394 124.631 121.223 0.023 0.000 2.334 336 L HA 0.279 4.619 4.340 -0.000 0.000 0.272 336 L C 1.602 178.512 176.870 0.066 0.000 1.020 336 L CA -0.191 54.692 54.840 0.072 0.000 0.812 336 L CB 0.188 42.324 42.059 0.129 0.000 1.264 336 L HN 0.521 nan 8.230 nan 0.000 0.439 337 H N 0.455 119.478 119.070 -0.079 0.000 2.547 337 H HA -0.005 4.551 4.556 -0.000 0.000 0.266 337 H C 0.888 176.166 175.328 -0.083 0.000 0.988 337 H CA 0.714 56.723 56.048 -0.065 0.000 1.147 337 H CB 0.298 30.017 29.762 -0.071 0.000 1.365 337 H HN 0.690 nan 8.280 nan 0.000 0.589 338 T N 0.374 114.935 114.554 0.012 0.000 2.597 338 T HA -0.261 4.089 4.350 -0.000 0.000 0.267 338 T C 2.311 176.909 174.700 -0.171 0.000 1.053 338 T CA 1.937 63.962 62.100 -0.126 0.000 1.165 338 T CB -0.385 68.383 68.868 -0.167 0.000 0.863 338 T HN 0.332 nan 8.240 nan 0.000 0.427 339 S N 0.605 116.187 115.700 -0.197 0.000 2.368 339 S HA -0.126 4.344 4.470 -0.000 0.000 0.225 339 S C 2.214 176.763 174.600 -0.085 0.000 1.030 339 S CA 1.209 59.304 58.200 -0.175 0.000 0.999 339 S CB -0.206 62.903 63.200 -0.152 0.000 0.844 339 S HN 0.393 nan 8.310 nan 0.000 0.459 340 R N 0.225 120.696 120.500 -0.048 0.000 2.083 340 R HA -0.042 4.298 4.340 -0.000 0.000 0.237 340 R C 2.319 178.615 176.300 -0.006 0.000 1.137 340 R CA 1.732 57.820 56.100 -0.020 0.000 0.951 340 R CB -0.798 29.495 30.300 -0.012 0.000 0.851 340 R HN 0.319 nan 8.270 nan 0.000 0.434 341 V N 0.819 120.737 119.914 0.007 0.000 2.261 341 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 341 V C 2.214 178.299 176.094 -0.016 0.000 1.047 341 V CA 1.411 63.725 62.300 0.023 0.000 1.015 341 V CB -0.532 31.328 31.823 0.062 0.000 0.642 341 V HN 0.236 nan 8.190 nan 0.000 0.446 342 L N 0.062 121.245 121.223 -0.068 0.000 2.064 342 L HA -0.253 4.087 4.340 -0.000 0.000 0.216 342 L C 2.425 179.269 176.870 -0.043 0.000 1.077 342 L CA 2.027 56.815 54.840 -0.086 0.000 0.766 342 L CB -1.348 40.631 42.059 -0.133 0.000 0.890 342 L HN 0.413 nan 8.230 nan 0.000 0.435 343 K N -0.454 119.925 120.400 -0.036 0.000 2.026 343 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 343 K C 0.921 177.515 176.600 -0.011 0.000 1.048 343 K CA 0.624 56.899 56.287 -0.020 0.000 0.929 343 K CB -0.062 32.426 32.500 -0.019 0.000 0.713 343 K HN 0.464 nan 8.250 nan 0.000 0.439 344 E N 0.000 120.195 120.200 -0.008 0.000 2.725 344 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 344 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 344 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 344 E HN 0.000 nan 8.360 nan 0.000 0.440