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 3abo_1_B DATA FIRST_RESID 44 DATA SEQUENCE ALDLGSAEAK AWIGVENPHR ADVLTELRRS TVARVCTGRA GPRPRTQALL DATA SEQUENCE RFLADHSRSK DTVLKEVPEE WVKAQGLLEV RSEISDKNLY LTRPDMGRRL DATA SEQUENCE CAEAVEALKA QCVANPDVQV VISDGLSTDA ITVNYEEILP PLMAGLKQAG DATA SEQUENCE LKVGTPFFVR YGRVKIEDQI GEILGAKVVI LLVGERPGLG QSESLSCYAV DATA SEQUENCE YSPRMATTVE ADRTCISNIH QGGTPPVEAA AVIVDLAKRM LEQKASGINM DATA SEQUENCE TR 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 44 A HA 0.000 nan 4.320 nan 0.000 0.244 44 A C 0.000 177.561 177.584 -0.038 0.000 1.274 44 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 44 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 45 L N 1.957 123.150 121.223 -0.049 0.000 2.516 45 L HA 0.553 4.893 4.340 -0.000 0.000 0.267 45 L C -1.126 175.714 176.870 -0.049 0.000 0.957 45 L CA -0.169 54.637 54.840 -0.056 0.000 0.860 45 L CB 1.835 43.836 42.059 -0.097 0.000 1.265 45 L HN 0.771 nan 8.230 nan 0.000 0.403 46 D N 3.974 124.354 120.400 -0.034 0.000 2.383 46 D HA 0.137 4.777 4.640 -0.000 0.000 0.252 46 D C 0.963 177.244 176.300 -0.032 0.000 1.166 46 D CA 0.204 54.187 54.000 -0.028 0.000 0.879 46 D CB 1.326 42.116 40.800 -0.017 0.000 1.164 46 D HN 0.664 nan 8.370 nan 0.000 0.462 47 L N 2.938 124.142 121.223 -0.032 0.000 2.478 47 L HA 0.075 4.415 4.340 -0.000 0.000 0.223 47 L C 2.172 179.036 176.870 -0.010 0.000 1.140 47 L CA 0.570 55.392 54.840 -0.030 0.000 0.842 47 L CB 0.208 42.252 42.059 -0.027 0.000 0.953 47 L HN 0.488 nan 8.230 nan 0.000 0.452 48 G N -1.020 107.775 108.800 -0.009 0.000 3.088 48 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.217 48 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.217 48 G C 0.734 175.635 174.900 0.003 0.000 1.159 48 G CA 0.321 45.419 45.100 -0.003 0.000 0.760 48 G HN 0.363 nan 8.290 nan 0.000 0.550 49 S N -0.404 115.297 115.700 0.002 0.000 2.608 49 S HA 0.557 5.027 4.470 -0.000 0.000 0.261 49 S C 1.702 176.315 174.600 0.021 0.000 1.314 49 S CA 0.251 58.456 58.200 0.008 0.000 0.992 49 S CB 1.676 64.878 63.200 0.004 0.000 0.935 49 S HN 0.371 nan 8.310 nan 0.000 0.564 50 A N 0.153 122.988 122.820 0.025 0.000 1.969 50 A HA -0.030 4.290 4.320 -0.000 0.000 0.218 50 A C 2.115 179.730 177.584 0.050 0.000 1.169 50 A CA 1.419 53.477 52.037 0.036 0.000 0.635 50 A CB -1.022 17.997 19.000 0.031 0.000 0.810 50 A HN 0.992 nan 8.150 nan 0.000 0.445 51 E N -0.065 120.162 120.200 0.046 0.000 2.110 51 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 51 E C 2.117 178.770 176.600 0.087 0.000 0.988 51 E CA 0.911 57.349 56.400 0.063 0.000 0.804 51 E CB -0.197 29.529 29.700 0.043 0.000 0.745 51 E HN 0.560 nan 8.360 nan 0.000 0.458 52 A N 1.071 123.922 122.820 0.051 0.000 1.969 52 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 52 A C 1.963 179.621 177.584 0.124 0.000 1.169 52 A CA 1.359 53.425 52.037 0.048 0.000 0.635 52 A CB -0.222 18.775 19.000 -0.004 0.000 0.810 52 A HN 0.107 nan 8.150 nan 0.000 0.445 53 K N -0.518 119.942 120.400 0.101 0.000 2.155 53 K HA 0.085 4.405 4.320 -0.000 0.000 0.203 53 K C 1.713 178.390 176.600 0.129 0.000 1.052 53 K CA 0.921 57.271 56.287 0.105 0.000 0.948 53 K CB -0.126 32.416 32.500 0.068 0.000 0.728 53 K HN 0.406 nan 8.250 nan 0.000 0.448 54 A N 0.268 123.169 122.820 0.134 0.000 2.307 54 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 54 A C -0.211 177.468 177.584 0.159 0.000 1.228 54 A CA -0.508 51.599 52.037 0.117 0.000 0.857 54 A CB -0.383 18.669 19.000 0.086 0.000 0.897 54 A HN 0.407 nan 8.150 nan 0.000 0.495 55 W N 2.008 123.319 121.300 0.019 0.000 2.381 55 W HA 0.354 5.015 4.660 0.000 0.000 0.321 55 W C -0.447 176.083 176.519 0.019 0.000 1.407 55 W CA -0.682 56.674 57.345 0.019 0.000 1.274 55 W CB 0.264 29.737 29.460 0.021 0.000 1.310 55 W HN 0.123 nan 8.180 nan 0.000 0.551 56 I N 7.381 127.666 120.570 -0.475 0.000 2.342 56 I HA 0.218 4.388 4.170 -0.000 0.000 0.291 56 I C 1.185 176.536 176.117 -1.277 0.000 1.010 56 I CA -0.094 60.818 61.300 -0.647 0.000 1.308 56 I CB 0.471 38.283 38.000 -0.313 0.000 1.400 56 I HN 0.821 nan 8.210 nan 0.000 0.488 57 G N 5.517 113.579 108.800 -1.231 0.000 3.062 57 G HA2 0.197 4.157 3.960 -0.000 0.000 0.228 57 G HA3 0.197 4.157 3.960 -0.000 0.000 0.228 57 G C 0.418 175.034 174.900 -0.473 0.000 1.094 57 G CA 0.065 44.402 45.100 -1.272 0.000 0.782 57 G HN 0.385 nan 8.290 nan 0.000 0.541 58 V N 1.692 121.399 119.914 -0.343 0.000 2.529 58 V HA 0.080 4.200 4.120 -0.000 0.000 0.292 58 V C 1.099 177.123 176.094 -0.118 0.000 1.028 58 V CA 0.217 62.413 62.300 -0.173 0.000 1.074 58 V CB 1.352 33.097 31.823 -0.130 0.000 0.958 58 V HN 0.331 nan 8.190 nan 0.000 0.481 59 E N 3.164 123.324 120.200 -0.065 0.000 2.030 59 E HA 0.028 4.378 4.350 -0.000 0.000 0.189 59 E C 0.210 176.797 176.600 -0.021 0.000 0.974 59 E CA 0.689 57.070 56.400 -0.032 0.000 0.807 59 E CB 0.169 29.864 29.700 -0.007 0.000 0.771 59 E HN 0.666 nan 8.360 nan 0.000 0.451 60 N N 2.569 121.261 118.700 -0.014 0.000 2.800 60 N HA 0.229 4.969 4.740 -0.000 0.000 0.240 60 N C -2.401 173.108 175.510 -0.002 0.000 1.096 60 N CA -0.785 52.260 53.050 -0.008 0.000 0.877 60 N CB 1.456 39.944 38.487 0.000 0.000 1.138 60 N HN 0.115 nan 8.380 nan 0.000 0.509 61 P HA 0.036 nan 4.420 nan 0.000 0.271 61 P C 0.893 178.211 177.300 0.029 0.000 1.216 61 P CA -0.052 63.051 63.100 0.004 0.000 0.776 61 P CB 1.539 33.227 31.700 -0.020 0.000 0.881 62 H N 3.277 122.331 119.070 -0.027 0.000 2.353 62 H HA 0.016 4.572 4.556 -0.000 0.000 0.300 62 H C 0.115 175.432 175.328 -0.020 0.000 1.090 62 H CA 1.148 57.184 56.048 -0.021 0.000 1.327 62 H CB 0.630 30.380 29.762 -0.019 0.000 1.383 62 H HN 0.377 nan 8.280 nan 0.000 0.508 63 R N -0.461 120.061 120.500 0.036 0.000 2.921 63 R HA 0.289 4.629 4.340 -0.000 0.000 0.269 63 R C 0.064 176.364 176.300 -0.000 0.000 1.696 63 R CA 0.261 56.354 56.100 -0.011 0.000 1.161 63 R CB 0.801 31.135 30.300 0.057 0.000 1.337 63 R HN 0.197 nan 8.270 nan 0.000 0.496 64 A N 2.165 124.971 122.820 -0.024 0.000 2.119 64 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 64 A C 1.383 178.954 177.584 -0.022 0.000 1.152 64 A CA 1.165 53.187 52.037 -0.026 0.000 0.708 64 A CB -0.005 18.975 19.000 -0.033 0.000 0.805 64 A HN 0.807 nan 8.150 nan 0.000 0.460 65 D N 0.249 120.639 120.400 -0.017 0.000 2.149 65 D HA -0.103 4.537 4.640 -0.000 0.000 0.201 65 D C 1.725 178.021 176.300 -0.006 0.000 0.972 65 D CA 1.394 55.387 54.000 -0.012 0.000 0.835 65 D CB -0.767 40.026 40.800 -0.011 0.000 0.966 65 D HN 0.239 nan 8.370 nan 0.000 0.476 66 V N 1.393 121.307 119.914 -0.000 0.000 2.407 66 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 66 V C 2.834 178.925 176.094 -0.004 0.000 1.055 66 V CA 0.996 63.298 62.300 0.004 0.000 1.049 66 V CB -0.588 31.246 31.823 0.019 0.000 0.662 66 V HN 0.180 nan 8.190 nan 0.000 0.455 67 L N 0.556 121.771 121.223 -0.012 0.000 2.046 67 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 67 L C 2.793 179.645 176.870 -0.030 0.000 1.077 67 L CA 2.192 57.015 54.840 -0.028 0.000 0.747 67 L CB -1.044 40.988 42.059 -0.045 0.000 0.896 67 L HN 0.563 nan 8.230 nan 0.000 0.432 68 T N -1.942 112.597 114.554 -0.024 0.000 2.821 68 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 68 T C 1.525 176.220 174.700 -0.008 0.000 1.046 68 T CA 1.293 63.383 62.100 -0.017 0.000 1.139 68 T CB -0.348 68.513 68.868 -0.011 0.000 0.871 68 T HN 0.497 nan 8.240 nan 0.000 0.454 69 E N 0.742 120.938 120.200 -0.006 0.000 2.371 69 E HA 0.082 4.432 4.350 -0.000 0.000 0.194 69 E C 1.869 178.468 176.600 -0.001 0.000 1.012 69 E CA 0.210 56.609 56.400 -0.002 0.000 0.860 69 E CB -0.431 29.268 29.700 -0.000 0.000 0.811 69 E HN 0.273 nan 8.360 nan 0.000 0.502 70 L N 0.635 121.855 121.223 -0.005 0.000 2.095 70 L HA 0.113 4.453 4.340 -0.000 0.000 0.204 70 L C 2.490 179.358 176.870 -0.003 0.000 1.080 70 L CA 1.290 56.128 54.840 -0.005 0.000 0.759 70 L CB -0.576 41.477 42.059 -0.009 0.000 0.914 70 L HN 0.093 nan 8.230 nan 0.000 0.439 71 R N -0.437 120.059 120.500 -0.007 0.000 2.120 71 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 71 R C 2.354 178.661 176.300 0.010 0.000 1.123 71 R CA 1.304 57.404 56.100 -0.000 0.000 0.975 71 R CB -0.261 30.034 30.300 -0.008 0.000 0.866 71 R HN 0.159 nan 8.270 nan 0.000 0.446 72 R N -0.438 120.067 120.500 0.008 0.000 2.189 72 R HA -0.023 4.317 4.340 -0.000 0.000 0.218 72 R C 1.622 177.929 176.300 0.011 0.000 1.074 72 R CA 1.340 57.447 56.100 0.011 0.000 0.991 72 R CB 0.030 30.335 30.300 0.009 0.000 0.883 72 R HN 0.371 nan 8.270 nan 0.000 0.457 73 S N -1.520 114.185 115.700 0.008 0.000 2.558 73 S HA 0.010 4.480 4.470 -0.000 0.000 0.217 73 S C 0.611 175.217 174.600 0.010 0.000 0.975 73 S CA 0.158 58.363 58.200 0.007 0.000 0.912 73 S CB 0.513 63.716 63.200 0.004 0.000 0.776 73 S HN 0.119 nan 8.310 nan 0.000 0.526 74 T N -0.520 114.043 114.554 0.015 0.000 2.885 74 T HA 0.453 4.803 4.350 -0.000 0.000 0.322 74 T C 0.064 174.781 174.700 0.028 0.000 1.387 74 T CA -0.437 61.674 62.100 0.020 0.000 1.041 74 T CB 1.632 70.511 68.868 0.018 0.000 1.287 74 T HN -0.060 nan 8.240 nan 0.000 0.491 75 V N 1.891 121.825 119.914 0.034 0.000 3.650 75 V HA 0.457 4.577 4.120 -0.000 0.000 0.271 75 V C 1.559 177.680 176.094 0.044 0.000 1.281 75 V CA 0.346 62.671 62.300 0.041 0.000 1.120 75 V CB -0.818 31.034 31.823 0.049 0.000 0.856 75 V HN 0.975 nan 8.190 nan 0.000 0.443 76 A N 0.698 123.542 122.820 0.041 0.000 2.466 76 A HA 0.293 4.613 4.320 -0.000 0.000 0.238 76 A C 0.768 178.383 177.584 0.052 0.000 1.074 76 A CA -0.161 51.903 52.037 0.045 0.000 0.774 76 A CB -0.111 18.912 19.000 0.039 0.000 1.015 76 A HN 0.467 nan 8.150 nan 0.000 0.498 77 R N 1.286 121.826 120.500 0.068 0.000 4.576 77 R HA 0.247 4.587 4.340 -0.000 0.000 0.185 77 R C -0.532 175.806 176.300 0.063 0.000 1.837 77 R CA -0.157 55.994 56.100 0.086 0.000 1.520 77 R CB -0.580 29.797 30.300 0.129 0.000 1.403 77 R HN 0.511 nan 8.270 nan 0.000 0.831 78 V N -0.464 119.473 119.914 0.038 0.000 2.904 78 V HA 0.029 4.149 4.120 -0.000 0.000 0.305 78 V C 1.221 177.305 176.094 -0.015 0.000 1.067 78 V CA -0.640 61.667 62.300 0.012 0.000 1.044 78 V CB 1.592 33.418 31.823 0.005 0.000 1.050 78 V HN 0.764 nan 8.190 nan 0.000 0.475 79 C N 1.270 120.543 119.300 -0.044 0.000 4.475 79 C HA -0.156 4.304 4.460 -0.000 0.000 0.280 79 C C 1.890 176.769 174.990 -0.184 0.000 1.338 79 C CA 0.957 59.917 59.018 -0.098 0.000 1.893 79 C CB -2.779 24.905 27.740 -0.092 0.000 1.299 79 C HN 1.184 nan 8.230 nan 0.000 0.767 80 T N -1.949 112.523 114.554 -0.136 0.000 3.081 80 T HA 0.442 4.792 4.350 -0.000 0.000 0.250 80 T C 1.285 175.861 174.700 -0.206 0.000 1.100 80 T CA 1.457 63.437 62.100 -0.199 0.000 1.038 80 T CB 0.356 69.255 68.868 0.051 0.000 0.962 80 T HN 2.378 nan 8.240 nan 0.000 0.516 81 G N 2.139 110.856 108.800 -0.139 0.000 2.562 81 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.250 81 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.250 81 G C -0.459 174.424 174.900 -0.029 0.000 1.269 81 G CA -0.201 44.841 45.100 -0.097 0.000 0.919 81 G HN 1.052 nan 8.290 nan 0.000 0.574 82 R N -1.502 118.993 120.500 -0.008 0.000 2.692 82 R HA 0.748 5.088 4.340 -0.000 0.000 0.269 82 R C -0.813 175.502 176.300 0.026 0.000 1.030 82 R CA -0.434 55.673 56.100 0.012 0.000 0.882 82 R CB 1.276 31.575 30.300 -0.002 0.000 1.250 82 R HN 2.129 nan 8.270 nan 0.000 0.465 83 A N 1.334 124.171 122.820 0.028 0.000 2.323 83 A HA 0.680 5.000 4.320 -0.000 0.000 0.305 83 A C 0.806 178.397 177.584 0.012 0.000 1.275 83 A CA 0.037 52.088 52.037 0.025 0.000 0.804 83 A CB 0.656 19.676 19.000 0.034 0.000 1.152 83 A HN 1.409 nan 8.150 nan 0.000 0.487 84 G N 3.615 112.420 108.800 0.008 0.000 2.622 84 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.307 84 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.307 84 G C -0.940 173.959 174.900 -0.002 0.000 1.226 84 G CA 0.542 45.643 45.100 0.002 0.000 0.997 84 G HN 0.827 nan 8.290 nan 0.000 0.551 85 P HA 0.278 nan 4.420 nan 0.000 0.261 85 P C 0.353 177.646 177.300 -0.012 0.000 1.268 85 P CA 0.208 63.303 63.100 -0.009 0.000 0.833 85 P CB 0.382 32.076 31.700 -0.011 0.000 1.231 86 R N 0.823 121.317 120.500 -0.009 0.000 2.643 86 R HA 0.513 4.853 4.340 -0.000 0.000 0.272 86 R C -2.456 173.841 176.300 -0.004 0.000 0.995 86 R CA -2.867 53.224 56.100 -0.014 0.000 1.032 86 R CB -0.869 29.424 30.300 -0.012 0.000 1.126 86 R HN -0.033 nan 8.270 nan 0.000 0.505 87 P HA 0.082 nan 4.420 nan 0.000 0.267 87 P C -0.080 177.250 177.300 0.050 0.000 1.200 87 P CA 0.094 63.201 63.100 0.013 0.000 0.772 87 P CB 0.504 32.191 31.700 -0.022 0.000 0.855 88 R N 1.217 121.782 120.500 0.108 0.000 2.734 88 R HA 0.077 4.417 4.340 -0.000 0.000 0.266 88 R C 1.384 177.767 176.300 0.138 0.000 1.044 88 R CA 0.260 56.461 56.100 0.167 0.000 1.128 88 R CB -0.148 30.351 30.300 0.332 0.000 1.010 88 R HN 0.487 nan 8.270 nan 0.000 0.461 89 T N 1.047 115.656 114.554 0.093 0.000 2.708 89 T HA -0.210 4.140 4.350 -0.000 0.000 0.266 89 T C 1.733 176.423 174.700 -0.017 0.000 1.037 89 T CA 1.317 63.432 62.100 0.025 0.000 1.146 89 T CB -0.081 68.788 68.868 0.002 0.000 0.865 89 T HN 0.565 nan 8.240 nan 0.000 0.435 90 Q N 0.453 120.186 119.800 -0.111 0.000 2.124 90 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 90 Q C 2.491 178.432 176.000 -0.097 0.000 0.977 90 Q CA 1.350 56.981 55.803 -0.287 0.000 0.850 90 Q CB -0.266 27.940 28.738 -0.886 0.000 0.901 90 Q HN 0.559 nan 8.270 nan 0.000 0.429 91 A N 0.648 123.544 122.820 0.126 0.000 1.902 91 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 91 A C 1.946 179.629 177.584 0.164 0.000 1.181 91 A CA 1.305 53.484 52.037 0.238 0.000 0.623 91 A CB -0.665 18.525 19.000 0.317 0.000 0.818 91 A HN 0.479 nan 8.150 nan 0.000 0.443 92 L N -0.288 120.994 121.223 0.097 0.000 2.056 92 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 92 L C 2.215 179.153 176.870 0.114 0.000 1.078 92 L CA 1.591 56.469 54.840 0.065 0.000 0.749 92 L CB -0.494 41.570 42.059 0.007 0.000 0.901 92 L HN 0.383 nan 8.230 nan 0.000 0.433 93 L N -0.659 120.602 121.223 0.063 0.000 2.046 93 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 93 L C 2.817 179.731 176.870 0.073 0.000 1.077 93 L CA 1.628 56.497 54.840 0.048 0.000 0.747 93 L CB -0.515 41.536 42.059 -0.013 0.000 0.896 93 L HN 0.307 nan 8.230 nan 0.000 0.432 94 R N -0.459 120.087 120.500 0.078 0.000 2.090 94 R HA -0.178 4.162 4.340 -0.000 0.000 0.228 94 R C 2.372 178.746 176.300 0.122 0.000 1.110 94 R CA 1.127 57.273 56.100 0.077 0.000 0.973 94 R CB -0.275 30.067 30.300 0.070 0.000 0.869 94 R HN 0.151 nan 8.270 nan 0.000 0.440 95 F N 0.925 120.895 119.950 0.034 0.000 2.065 95 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 95 F C 1.706 177.538 175.800 0.052 0.000 1.112 95 F CA 1.445 59.466 58.000 0.036 0.000 1.212 95 F CB -0.259 38.754 39.000 0.023 0.000 0.975 95 F HN 0.038 nan 8.300 nan 0.000 0.476 96 L N 0.153 121.579 121.223 0.338 0.000 2.093 96 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 96 L C 2.670 179.616 176.870 0.127 0.000 1.085 96 L CA 1.818 56.809 54.840 0.250 0.000 0.755 96 L CB -1.806 40.363 42.059 0.185 0.000 0.904 96 L HN 0.242 nan 8.230 nan 0.000 0.435 97 A N -0.757 122.109 122.820 0.076 0.000 1.877 97 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 97 A C 2.018 179.604 177.584 0.003 0.000 1.186 97 A CA 1.861 53.915 52.037 0.029 0.000 0.620 97 A CB -0.628 18.381 19.000 0.016 0.000 0.822 97 A HN 0.391 nan 8.150 nan 0.000 0.443 98 D N -1.534 118.854 120.400 -0.020 0.000 2.178 98 D HA -0.133 4.507 4.640 -0.000 0.000 0.201 98 D C 1.709 177.980 176.300 -0.048 0.000 0.980 98 D CA 1.238 55.201 54.000 -0.062 0.000 0.842 98 D CB -0.505 40.224 40.800 -0.120 0.000 0.948 98 D HN 0.748 nan 8.370 nan 0.000 0.472 99 H N 0.242 119.208 119.070 -0.174 0.000 2.363 99 H HA -0.097 4.459 4.556 0.000 0.000 0.301 99 H C 2.149 177.439 175.328 -0.063 0.000 1.074 99 H CA 1.509 57.474 56.048 -0.138 0.000 1.354 99 H CB 0.458 30.156 29.762 -0.106 0.000 1.397 99 H HN 0.121 nan 8.280 nan 0.000 0.516 100 S N 0.464 116.124 115.700 -0.067 0.000 2.370 100 S HA -0.228 4.242 4.470 -0.000 0.000 0.226 100 S C 2.245 176.786 174.600 -0.098 0.000 1.033 100 S CA 1.438 59.573 58.200 -0.108 0.000 1.011 100 S CB -0.404 62.770 63.200 -0.043 0.000 0.852 100 S HN 0.391 nan 8.310 nan 0.000 0.457 101 R N 0.786 121.246 120.500 -0.066 0.000 2.092 101 R HA 0.053 4.393 4.340 -0.000 0.000 0.231 101 R C 2.584 178.844 176.300 -0.066 0.000 1.119 101 R CA 1.376 57.441 56.100 -0.058 0.000 0.970 101 R CB -0.711 29.563 30.300 -0.044 0.000 0.864 101 R HN 0.493 nan 8.270 nan 0.000 0.440 102 S N 0.016 115.674 115.700 -0.069 0.000 2.383 102 S HA -0.065 4.405 4.470 -0.000 0.000 0.227 102 S C 1.572 176.128 174.600 -0.074 0.000 1.026 102 S CA 0.952 59.121 58.200 -0.052 0.000 0.981 102 S CB -0.050 63.152 63.200 0.002 0.000 0.818 102 S HN 0.225 nan 8.310 nan 0.000 0.472 103 K N 1.402 121.712 120.400 -0.150 0.000 2.097 103 K HA -0.046 4.274 4.320 -0.000 0.000 0.206 103 K C 1.554 178.104 176.600 -0.082 0.000 1.049 103 K CA 1.264 57.461 56.287 -0.149 0.000 0.933 103 K CB -0.781 31.578 32.500 -0.235 0.000 0.717 103 K HN 0.414 nan 8.250 nan 0.000 0.442 104 D N -0.116 120.239 120.400 -0.076 0.000 2.224 104 D HA -0.084 4.556 4.640 -0.000 0.000 0.205 104 D C 1.770 178.045 176.300 -0.043 0.000 0.965 104 D CA 1.454 55.422 54.000 -0.053 0.000 0.852 104 D CB -0.131 40.638 40.800 -0.052 0.000 0.947 104 D HN 0.383 nan 8.370 nan 0.000 0.494 105 T N -1.586 112.941 114.554 -0.044 0.000 3.055 105 T HA -0.061 4.289 4.350 -0.000 0.000 0.265 105 T C 2.067 176.753 174.700 -0.024 0.000 1.111 105 T CA 0.893 62.969 62.100 -0.041 0.000 1.118 105 T CB -0.423 68.418 68.868 -0.045 0.000 0.909 105 T HN 0.103 nan 8.240 nan 0.000 0.501 106 V N -0.023 119.885 119.914 -0.010 0.000 2.667 106 V HA 0.228 4.348 4.120 -0.000 0.000 0.252 106 V C 2.053 178.163 176.094 0.026 0.000 1.065 106 V CA 1.046 63.357 62.300 0.018 0.000 1.083 106 V CB -0.845 30.995 31.823 0.030 0.000 0.692 106 V HN 0.511 nan 8.190 nan 0.000 0.468 107 L N -0.326 120.902 121.223 0.008 0.000 2.554 107 L HA 0.278 4.618 4.340 -0.000 0.000 0.225 107 L C 1.429 178.301 176.870 0.004 0.000 1.104 107 L CA 0.164 55.013 54.840 0.015 0.000 0.866 107 L CB -0.161 41.901 42.059 0.005 0.000 1.047 107 L HN 0.180 nan 8.230 nan 0.000 0.468 108 K N 2.056 122.446 120.400 -0.017 0.000 2.412 108 K HA 0.111 4.431 4.320 -0.000 0.000 0.281 108 K C -0.396 176.176 176.600 -0.047 0.000 1.027 108 K CA 0.233 56.496 56.287 -0.039 0.000 0.989 108 K CB 0.518 32.982 32.500 -0.061 0.000 0.935 108 K HN 0.101 nan 8.250 nan 0.000 0.475 109 E N 2.505 122.673 120.200 -0.054 0.000 2.222 109 E HA 0.138 4.488 4.350 -0.000 0.000 0.267 109 E C -1.098 175.427 176.600 -0.124 0.000 0.884 109 E CA -0.872 55.487 56.400 -0.069 0.000 0.764 109 E CB 2.532 32.219 29.700 -0.020 0.000 1.169 109 E HN 0.266 nan 8.360 nan 0.000 0.413 110 V N 3.832 123.636 119.914 -0.183 0.000 2.637 110 V HA 0.107 4.227 4.120 -0.000 0.000 0.296 110 V C -2.162 173.837 176.094 -0.159 0.000 1.046 110 V CA -1.563 60.575 62.300 -0.269 0.000 1.066 110 V CB 0.670 32.209 31.823 -0.474 0.000 0.968 110 V HN 0.546 nan 8.190 nan 0.000 0.483 111 P HA 0.017 nan 4.420 nan 0.000 0.261 111 P C 0.492 177.783 177.300 -0.016 0.000 1.173 111 P CA 0.371 63.454 63.100 -0.028 0.000 0.760 111 P CB 0.451 32.167 31.700 0.026 0.000 0.783 112 E N 2.352 122.538 120.200 -0.022 0.000 2.147 112 E HA -0.261 4.089 4.350 -0.000 0.000 0.199 112 E C 1.554 178.146 176.600 -0.013 0.000 1.005 112 E CA 1.593 57.981 56.400 -0.020 0.000 0.810 112 E CB -0.220 29.478 29.700 -0.004 0.000 0.736 112 E HN 0.603 nan 8.360 nan 0.000 0.460 113 E N -0.596 119.609 120.200 0.007 0.000 2.150 113 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 113 E C 1.933 178.535 176.600 0.004 0.000 0.985 113 E CA 0.880 57.281 56.400 0.002 0.000 0.814 113 E CB -0.446 29.261 29.700 0.012 0.000 0.752 113 E HN 0.451 nan 8.360 nan 0.000 0.466 114 W N 2.379 123.588 121.300 -0.152 0.000 2.381 114 W HA -0.176 4.484 4.660 -0.000 0.000 0.301 114 W C 2.135 178.500 176.519 -0.256 0.000 1.205 114 W CA 1.399 58.631 57.345 -0.188 0.000 1.285 114 W CB -0.116 29.219 29.460 -0.210 0.000 1.133 114 W HN -0.200 nan 8.180 nan 0.000 0.521 115 V N 1.195 121.073 119.914 -0.059 0.000 2.332 115 V HA -0.344 3.776 4.120 -0.000 0.000 0.248 115 V C 2.372 178.298 176.094 -0.280 0.000 1.055 115 V CA 2.376 64.504 62.300 -0.287 0.000 1.038 115 V CB -1.101 30.565 31.823 -0.262 0.000 0.651 115 V HN 0.185 nan 8.190 nan 0.000 0.450 116 K N 0.140 120.436 120.400 -0.172 0.000 2.097 116 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 116 K C 2.116 178.610 176.600 -0.177 0.000 1.049 116 K CA 1.388 57.596 56.287 -0.131 0.000 0.933 116 K CB -0.242 32.213 32.500 -0.076 0.000 0.717 116 K HN 0.466 nan 8.250 nan 0.000 0.442 117 A N 0.378 123.047 122.820 -0.251 0.000 2.067 117 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 117 A C 1.677 179.056 177.584 -0.342 0.000 1.156 117 A CA 0.777 52.655 52.037 -0.264 0.000 0.683 117 A CB -0.095 18.745 19.000 -0.265 0.000 0.808 117 A HN 0.259 nan 8.150 nan 0.000 0.455 118 Q N -1.025 118.469 119.800 -0.511 0.000 2.472 118 Q HA 0.120 4.460 4.340 -0.000 0.000 0.208 118 Q C 1.255 177.141 176.000 -0.190 0.000 0.958 118 Q CA 0.677 56.203 55.803 -0.462 0.000 0.932 118 Q CB -0.431 27.785 28.738 -0.870 0.000 1.007 118 Q HN 0.960 nan 8.270 nan 0.000 0.508 119 G N 0.592 109.298 108.800 -0.157 0.000 2.147 119 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 119 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 119 G C -0.206 174.678 174.900 -0.027 0.000 1.005 119 G CA 0.057 45.117 45.100 -0.067 0.000 0.713 119 G HN 0.291 nan 8.290 nan 0.000 0.515 120 L N 0.521 121.711 121.223 -0.056 0.000 2.295 120 L HA 0.459 4.799 4.340 -0.000 0.000 0.285 120 L C 1.242 178.148 176.870 0.059 0.000 1.035 120 L CA -1.087 53.769 54.840 0.027 0.000 0.806 120 L CB 1.517 43.576 42.059 -0.001 0.000 1.214 120 L HN 0.100 nan 8.230 nan 0.000 0.426 121 L N 4.120 125.414 121.223 0.119 0.000 2.628 121 L HA -0.027 4.313 4.340 -0.000 0.000 0.274 121 L C 0.534 177.536 176.870 0.219 0.000 1.209 121 L CA 0.666 55.589 54.840 0.139 0.000 0.930 121 L CB 0.359 42.497 42.059 0.132 0.000 1.183 121 L HN 0.721 nan 8.230 nan 0.000 0.492 122 E N 3.659 123.963 120.200 0.173 0.000 2.130 122 E HA 0.288 4.638 4.350 -0.000 0.000 0.284 122 E C -1.062 175.649 176.600 0.185 0.000 1.018 122 E CA -0.381 56.164 56.400 0.242 0.000 0.817 122 E CB 1.586 31.399 29.700 0.189 0.000 1.078 122 E HN 0.396 nan 8.360 nan 0.000 0.396 123 V N 4.333 124.374 119.914 0.213 0.000 2.919 123 V HA 0.541 4.661 4.120 -0.000 0.000 0.316 123 V C -0.204 175.941 176.094 0.085 0.000 1.077 123 V CA -0.623 61.758 62.300 0.135 0.000 0.977 123 V CB 2.149 34.054 31.823 0.137 0.000 1.039 123 V HN 0.743 nan 8.190 nan 0.000 0.441 124 R N 1.312 121.854 120.500 0.069 0.000 2.919 124 R HA 0.799 5.139 4.340 -0.000 0.000 0.260 124 R C -0.004 176.349 176.300 0.087 0.000 1.067 124 R CA -0.318 55.817 56.100 0.059 0.000 1.003 124 R CB 1.577 31.940 30.300 0.105 0.000 1.192 124 R HN 0.690 nan 8.270 nan 0.000 0.488 125 S N -0.383 115.393 115.700 0.126 0.000 2.546 125 S HA 0.105 4.575 4.470 -0.000 0.000 0.265 125 S C 0.728 175.399 174.600 0.119 0.000 1.190 125 S CA -0.562 57.712 58.200 0.123 0.000 1.014 125 S CB 0.460 63.751 63.200 0.151 0.000 1.087 125 S HN 0.781 nan 8.310 nan 0.000 0.525 126 E N -0.366 119.887 120.200 0.089 0.000 2.338 126 E HA 0.056 4.406 4.350 -0.000 0.000 0.197 126 E C 0.047 176.683 176.600 0.059 0.000 1.007 126 E CA 0.267 56.704 56.400 0.062 0.000 0.849 126 E CB -0.132 29.590 29.700 0.037 0.000 0.774 126 E HN 0.426 nan 8.360 nan 0.000 0.506 127 I N 1.615 122.234 120.570 0.082 0.000 2.588 127 I HA -0.088 4.082 4.170 -0.000 0.000 0.283 127 I C 1.644 177.754 176.117 -0.012 0.000 1.119 127 I CA 0.583 61.884 61.300 0.001 0.000 1.419 127 I CB 1.287 39.278 38.000 -0.014 0.000 1.394 127 I HN 0.025 nan 8.210 nan 0.000 0.562 128 S N 4.054 119.700 115.700 -0.090 0.000 2.439 128 S HA 0.049 4.519 4.470 -0.000 0.000 0.224 128 S C 0.169 174.714 174.600 -0.092 0.000 1.029 128 S CA -0.080 58.109 58.200 -0.018 0.000 0.946 128 S CB -0.045 63.151 63.200 -0.006 0.000 0.797 128 S HN 0.797 nan 8.310 nan 0.000 0.504 129 D N -1.403 118.759 120.400 -0.397 0.000 2.643 129 D HA 0.422 5.062 4.640 -0.000 0.000 0.283 129 D C 0.236 176.214 176.300 -0.536 0.000 1.242 129 D CA -0.995 52.802 54.000 -0.339 0.000 0.863 129 D CB 0.756 41.502 40.800 -0.090 0.000 1.382 129 D HN -0.341 nan 8.370 nan 0.000 0.444 130 K N 0.041 120.329 120.400 -0.187 0.000 2.148 130 K HA -0.017 4.303 4.320 -0.000 0.000 0.204 130 K C 1.138 177.737 176.600 -0.002 0.000 1.050 130 K CA 1.010 57.273 56.287 -0.041 0.000 0.942 130 K CB -0.534 32.022 32.500 0.093 0.000 0.724 130 K HN 0.492 nan 8.250 nan 0.000 0.446 131 N N 0.421 119.104 118.700 -0.028 0.000 2.188 131 N HA -0.150 4.590 4.740 -0.000 0.000 0.184 131 N C 1.636 177.128 175.510 -0.029 0.000 1.018 131 N CA 0.529 53.571 53.050 -0.013 0.000 0.858 131 N CB -0.026 38.451 38.487 -0.016 0.000 0.989 131 N HN -0.040 nan 8.380 nan 0.000 0.426 132 L N -0.091 121.091 121.223 -0.067 0.000 2.156 132 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 132 L C 1.845 178.673 176.870 -0.070 0.000 1.095 132 L CA 1.214 56.010 54.840 -0.074 0.000 0.770 132 L CB -0.542 41.462 42.059 -0.092 0.000 0.914 132 L HN 0.226 nan 8.230 nan 0.000 0.439 133 Y N -0.441 119.732 120.300 -0.211 0.000 2.165 133 Y HA -0.279 4.271 4.550 -0.000 0.000 0.286 133 Y C 2.092 177.950 175.900 -0.070 0.000 1.155 133 Y CA 1.931 59.938 58.100 -0.156 0.000 1.164 133 Y CB -0.107 38.253 38.460 -0.166 0.000 0.978 133 Y HN 0.167 nan 8.280 nan 0.000 0.513 134 L N -0.573 120.618 121.223 -0.054 0.000 2.291 134 L HA -0.115 4.225 4.340 -0.000 0.000 0.214 134 L C 2.275 179.065 176.870 -0.133 0.000 1.120 134 L CA 1.586 56.370 54.840 -0.095 0.000 0.799 134 L CB -0.566 41.504 42.059 0.019 0.000 0.925 134 L HN 0.385 nan 8.230 nan 0.000 0.446 135 T N -4.444 110.042 114.554 -0.114 0.000 3.015 135 T HA 0.130 4.480 4.350 -0.000 0.000 0.250 135 T C 1.035 175.671 174.700 -0.107 0.000 1.057 135 T CA -0.220 61.826 62.100 -0.090 0.000 1.066 135 T CB 0.274 69.107 68.868 -0.058 0.000 0.959 135 T HN -0.016 nan 8.240 nan 0.000 0.488 136 R N 2.121 122.537 120.500 -0.140 0.000 2.402 136 R HA 0.315 4.655 4.340 -0.000 0.000 0.290 136 R C -2.319 173.876 176.300 -0.175 0.000 1.321 136 R CA -2.095 53.931 56.100 -0.124 0.000 1.283 136 R CB 1.207 31.457 30.300 -0.084 0.000 1.111 136 R HN 0.253 nan 8.270 nan 0.000 0.578 137 P HA -0.143 nan 4.420 nan 0.000 0.221 137 P C 0.650 177.884 177.300 -0.110 0.000 1.150 137 P CA 1.031 64.015 63.100 -0.193 0.000 0.800 137 P CB 0.345 31.948 31.700 -0.161 0.000 0.787 138 D N -0.142 120.210 120.400 -0.079 0.000 2.178 138 D HA -0.155 4.485 4.640 -0.000 0.000 0.202 138 D C 1.823 178.105 176.300 -0.031 0.000 0.974 138 D CA 1.134 55.105 54.000 -0.048 0.000 0.841 138 D CB -0.979 39.797 40.800 -0.040 0.000 0.953 138 D HN 0.216 nan 8.370 nan 0.000 0.478 139 M N 0.207 119.788 119.600 -0.032 0.000 2.388 139 M HA 0.139 4.619 4.480 -0.000 0.000 0.265 139 M C 2.274 178.590 176.300 0.027 0.000 1.088 139 M CA 1.147 56.444 55.300 -0.005 0.000 1.134 139 M CB 0.125 32.719 32.600 -0.009 0.000 1.384 139 M HN 0.135 nan 8.290 nan 0.000 0.447 140 G N 0.090 108.901 108.800 0.018 0.000 2.534 140 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.217 140 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.217 140 G C 1.550 176.490 174.900 0.067 0.000 1.128 140 G CA 0.305 45.463 45.100 0.096 0.000 0.784 140 G HN 0.382 nan 8.290 nan 0.000 0.542 141 R N -0.801 119.709 120.500 0.017 0.000 2.317 141 R HA 0.268 4.608 4.340 -0.000 0.000 0.208 141 R C 0.261 176.571 176.300 0.016 0.000 0.914 141 R CA -0.080 56.024 56.100 0.006 0.000 1.060 141 R CB 0.346 30.636 30.300 -0.018 0.000 1.015 141 R HN 0.083 nan 8.270 nan 0.000 0.498 142 R N 0.423 120.939 120.500 0.027 0.000 2.534 142 R HA 0.338 4.678 4.340 -0.000 0.000 0.301 142 R C -0.888 175.438 176.300 0.043 0.000 0.961 142 R CA -0.580 55.537 56.100 0.028 0.000 0.871 142 R CB 1.626 31.937 30.300 0.018 0.000 1.170 142 R HN -0.053 nan 8.270 nan 0.000 0.446 143 L N 3.336 124.585 121.223 0.043 0.000 2.485 143 L HA 0.094 4.434 4.340 -0.000 0.000 0.275 143 L C 0.864 177.757 176.870 0.039 0.000 1.207 143 L CA -0.391 54.478 54.840 0.048 0.000 0.855 143 L CB 0.100 42.185 42.059 0.043 0.000 1.114 143 L HN 0.773 nan 8.230 nan 0.000 0.485 144 C N 1.507 120.834 119.300 0.046 0.000 2.705 144 C HA 0.442 4.902 4.460 -0.000 0.000 0.365 144 C C 1.863 176.868 174.990 0.025 0.000 1.353 144 C CA -0.192 58.849 59.018 0.037 0.000 2.339 144 C CB 0.360 28.129 27.740 0.047 0.000 2.576 144 C HN 0.982 nan 8.230 nan 0.000 0.716 145 A N 0.044 122.875 122.820 0.019 0.000 1.972 145 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 145 A C 2.179 179.768 177.584 0.007 0.000 1.169 145 A CA 1.793 53.837 52.037 0.011 0.000 0.635 145 A CB -0.749 18.256 19.000 0.009 0.000 0.810 145 A HN 0.969 nan 8.150 nan 0.000 0.446 146 E N -0.519 119.688 120.200 0.012 0.000 2.285 146 E HA 0.029 4.379 4.350 -0.000 0.000 0.194 146 E C 2.180 178.782 176.600 0.003 0.000 0.997 146 E CA 0.569 56.974 56.400 0.008 0.000 0.845 146 E CB -0.142 29.567 29.700 0.016 0.000 0.782 146 E HN 0.633 nan 8.360 nan 0.000 0.491 147 A N 0.855 123.681 122.820 0.010 0.000 1.897 147 A HA -0.097 4.223 4.320 -0.000 0.000 0.215 147 A C 2.442 180.011 177.584 -0.026 0.000 1.181 147 A CA 0.752 52.791 52.037 0.003 0.000 0.620 147 A CB -0.468 18.550 19.000 0.030 0.000 0.821 147 A HN 0.088 nan 8.150 nan 0.000 0.443 148 V N 0.620 120.524 119.914 -0.016 0.000 2.287 148 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 148 V C 2.489 178.558 176.094 -0.043 0.000 1.053 148 V CA 2.196 64.480 62.300 -0.028 0.000 1.027 148 V CB -0.752 31.063 31.823 -0.013 0.000 0.646 148 V HN 0.523 nan 8.190 nan 0.000 0.447 149 E N 0.294 120.474 120.200 -0.032 0.000 2.152 149 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 149 E C 2.322 178.894 176.600 -0.047 0.000 0.983 149 E CA 1.324 57.704 56.400 -0.033 0.000 0.818 149 E CB -0.483 29.205 29.700 -0.020 0.000 0.758 149 E HN 0.586 nan 8.360 nan 0.000 0.467 150 A N 0.940 123.728 122.820 -0.053 0.000 1.930 150 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 150 A C 2.200 179.712 177.584 -0.121 0.000 1.175 150 A CA 0.888 52.883 52.037 -0.069 0.000 0.627 150 A CB -0.397 18.570 19.000 -0.055 0.000 0.815 150 A HN 0.139 nan 8.150 nan 0.000 0.443 151 L N -0.458 120.668 121.223 -0.163 0.000 2.056 151 L HA -0.069 4.271 4.340 -0.000 0.000 0.207 151 L C 2.286 179.060 176.870 -0.160 0.000 1.078 151 L CA 1.943 56.633 54.840 -0.248 0.000 0.749 151 L CB -0.479 41.413 42.059 -0.278 0.000 0.901 151 L HN 0.279 nan 8.230 nan 0.000 0.433 152 K N -1.105 119.234 120.400 -0.102 0.000 2.148 152 K HA -0.032 4.288 4.320 -0.000 0.000 0.204 152 K C 2.116 178.680 176.600 -0.059 0.000 1.050 152 K CA 1.063 57.309 56.287 -0.068 0.000 0.942 152 K CB -0.236 32.235 32.500 -0.048 0.000 0.724 152 K HN 0.316 nan 8.250 nan 0.000 0.446 153 A N 0.668 123.451 122.820 -0.061 0.000 1.872 153 A HA -0.151 4.169 4.320 -0.000 0.000 0.214 153 A C 1.782 179.337 177.584 -0.049 0.000 1.187 153 A CA 1.351 53.360 52.037 -0.047 0.000 0.614 153 A CB -0.081 18.895 19.000 -0.041 0.000 0.826 153 A HN 0.263 nan 8.150 nan 0.000 0.442 154 Q N -2.327 117.432 119.800 -0.069 0.000 2.211 154 Q HA 0.182 4.522 4.340 -0.000 0.000 0.242 154 Q C -0.524 175.438 176.000 -0.063 0.000 0.825 154 Q CA -0.226 55.541 55.803 -0.059 0.000 0.951 154 Q CB 0.945 29.647 28.738 -0.060 0.000 1.130 154 Q HN 0.638 nan 8.270 nan 0.000 0.496 155 C N 1.375 120.620 119.300 -0.092 0.000 2.397 155 C HA 0.599 5.059 4.460 -0.000 0.000 0.343 155 C C 0.594 175.560 174.990 -0.041 0.000 1.188 155 C CA -1.338 57.634 59.018 -0.078 0.000 1.992 155 C CB 1.037 28.680 27.740 -0.161 0.000 2.358 155 C HN 0.209 nan 8.230 nan 0.000 0.518 156 V N 0.582 120.490 119.914 -0.010 0.000 2.732 156 V HA 0.722 4.842 4.120 -0.000 0.000 0.297 156 V C 0.339 176.433 176.094 0.000 0.000 1.060 156 V CA -0.323 61.976 62.300 -0.001 0.000 1.038 156 V CB 0.450 32.281 31.823 0.013 0.000 1.003 156 V HN 1.120 nan 8.190 nan 0.000 0.481 157 A N 3.615 126.434 122.820 -0.002 0.000 2.301 157 A HA 0.582 4.902 4.320 -0.000 0.000 0.312 157 A C 0.551 178.136 177.584 0.002 0.000 1.182 157 A CA -0.640 51.394 52.037 -0.005 0.000 0.826 157 A CB -0.065 18.930 19.000 -0.009 0.000 1.134 157 A HN 1.249 nan 8.150 nan 0.000 0.501 158 N N 0.602 119.303 118.700 0.002 0.000 2.667 158 N HA -0.111 4.629 4.740 -0.000 0.000 0.263 158 N C -2.592 172.926 175.510 0.013 0.000 1.038 158 N CA 0.896 53.948 53.050 0.004 0.000 0.749 158 N CB -1.386 37.102 38.487 0.001 0.000 0.892 158 N HN 0.557 nan 8.380 nan 0.000 0.546 159 P HA 0.193 nan 4.420 nan 0.000 0.276 159 P C 0.361 177.680 177.300 0.032 0.000 1.244 159 P CA -0.129 62.990 63.100 0.031 0.000 0.801 159 P CB 0.813 32.539 31.700 0.044 0.000 1.006 160 D N -0.207 120.216 120.400 0.038 0.000 2.123 160 D HA -0.043 4.597 4.640 -0.000 0.000 0.200 160 D C 0.410 176.744 176.300 0.057 0.000 0.976 160 D CA 1.509 55.539 54.000 0.050 0.000 0.831 160 D CB -0.127 40.703 40.800 0.051 0.000 0.974 160 D HN 0.238 nan 8.370 nan 0.000 0.469 161 V N -0.636 119.309 119.914 0.052 0.000 2.525 161 V HA 0.577 4.697 4.120 -0.000 0.000 0.299 161 V C -0.930 175.200 176.094 0.060 0.000 1.034 161 V CA -1.114 61.219 62.300 0.056 0.000 0.863 161 V CB 1.762 33.615 31.823 0.050 0.000 0.999 161 V HN -0.190 nan 8.190 nan 0.000 0.423 162 Q N 3.417 123.257 119.800 0.067 0.000 2.341 162 Q HA 0.638 4.978 4.340 -0.000 0.000 0.268 162 Q C -1.261 174.780 176.000 0.068 0.000 1.013 162 Q CA -0.416 55.442 55.803 0.091 0.000 0.798 162 Q CB 1.940 30.750 28.738 0.119 0.000 1.253 162 Q HN 0.791 nan 8.270 nan 0.000 0.457 163 V N 5.271 125.220 119.914 0.057 0.000 2.385 163 V HA 0.408 4.528 4.120 -0.000 0.000 0.269 163 V C -0.255 175.780 176.094 -0.099 0.000 1.043 163 V CA -0.570 61.734 62.300 0.006 0.000 0.906 163 V CB 1.115 32.949 31.823 0.019 0.000 0.995 163 V HN 0.643 nan 8.190 nan 0.000 0.467 164 V N 6.545 126.346 119.914 -0.187 0.000 2.547 164 V HA 0.556 4.676 4.120 -0.000 0.000 0.299 164 V C -0.089 175.869 176.094 -0.227 0.000 1.040 164 V CA -0.639 61.389 62.300 -0.453 0.000 0.913 164 V CB 2.047 33.594 31.823 -0.460 0.000 0.992 164 V HN 0.785 nan 8.190 nan 0.000 0.449 165 I N 2.787 123.223 120.570 -0.223 0.000 2.465 165 I HA 0.776 4.946 4.170 -0.000 0.000 0.291 165 I C -0.719 175.318 176.117 -0.133 0.000 1.014 165 I CA 0.104 61.401 61.300 -0.006 0.000 1.093 165 I CB 2.011 40.162 38.000 0.252 0.000 1.267 165 I HN 0.706 nan 8.210 nan 0.000 0.431 166 S N 4.670 120.299 115.700 -0.117 0.000 2.541 166 S HA 0.307 4.777 4.470 -0.000 0.000 0.280 166 S C 0.491 175.040 174.600 -0.086 0.000 1.112 166 S CA -0.572 57.416 58.200 -0.355 0.000 0.925 166 S CB 1.487 64.515 63.200 -0.287 0.000 1.067 166 S HN 0.826 nan 8.310 nan 0.000 0.479 167 D N 3.321 123.661 120.400 -0.100 0.000 2.117 167 D HA 0.050 4.690 4.640 -0.000 0.000 0.197 167 D C 1.467 177.749 176.300 -0.030 0.000 0.987 167 D CA 1.640 55.672 54.000 0.053 0.000 0.829 167 D CB -1.194 39.658 40.800 0.087 0.000 0.961 167 D HN 0.994 nan 8.370 nan 0.000 0.460 168 G N 1.431 110.173 108.800 -0.097 0.000 2.634 168 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.318 168 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.318 168 G C 0.774 175.687 174.900 0.022 0.000 1.207 168 G CA 0.747 45.855 45.100 0.014 0.000 0.987 168 G HN 0.422 nan 8.290 nan 0.000 0.547 169 L N 0.609 121.909 121.223 0.129 0.000 2.664 169 L HA 0.521 4.861 4.340 -0.000 0.000 0.233 169 L C 0.974 177.886 176.870 0.069 0.000 1.113 169 L CA 0.795 55.731 54.840 0.160 0.000 0.896 169 L CB 0.786 42.954 42.059 0.182 0.000 1.163 169 L HN 0.394 nan 8.230 nan 0.000 0.497 170 S N -1.513 114.208 115.700 0.034 0.000 2.776 170 S HA 0.240 4.710 4.470 -0.000 0.000 0.284 170 S C 0.786 175.372 174.600 -0.025 0.000 1.160 170 S CA -0.443 57.756 58.200 -0.001 0.000 1.051 170 S CB 1.396 64.594 63.200 -0.004 0.000 1.037 170 S HN 0.034 nan 8.310 nan 0.000 0.485 171 T N 3.335 117.855 114.554 -0.057 0.000 2.777 171 T HA -0.094 4.256 4.350 -0.000 0.000 0.266 171 T C 1.086 175.698 174.700 -0.148 0.000 1.040 171 T CA 1.513 63.548 62.100 -0.108 0.000 1.141 171 T CB -0.294 68.488 68.868 -0.144 0.000 0.868 171 T HN 0.591 nan 8.240 nan 0.000 0.444 172 D N 1.386 121.714 120.400 -0.120 0.000 2.182 172 D HA -0.038 4.602 4.640 -0.000 0.000 0.201 172 D C 2.220 178.471 176.300 -0.080 0.000 0.986 172 D CA 1.092 55.022 54.000 -0.117 0.000 0.847 172 D CB -0.419 40.327 40.800 -0.090 0.000 0.942 172 D HN 0.414 nan 8.370 nan 0.000 0.467 173 A N 0.496 123.287 122.820 -0.048 0.000 1.972 173 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 173 A C 2.066 179.670 177.584 0.033 0.000 1.169 173 A CA 0.814 52.848 52.037 -0.005 0.000 0.635 173 A CB -0.293 18.714 19.000 0.012 0.000 0.810 173 A HN 0.114 nan 8.150 nan 0.000 0.446 174 I N -0.348 120.228 120.570 0.010 0.000 2.235 174 I HA -0.111 4.059 4.170 -0.000 0.000 0.241 174 I C 2.474 178.598 176.117 0.011 0.000 1.085 174 I CA 1.894 63.229 61.300 0.059 0.000 1.378 174 I CB -1.912 36.110 38.000 0.037 0.000 1.076 174 I HN 0.223 nan 8.210 nan 0.000 0.415 175 T N 1.149 115.562 114.554 -0.236 0.000 2.812 175 T HA -0.050 4.300 4.350 -0.000 0.000 0.264 175 T C 2.199 176.873 174.700 -0.044 0.000 1.042 175 T CA 0.971 62.821 62.100 -0.416 0.000 1.140 175 T CB -0.308 68.156 68.868 -0.673 0.000 0.870 175 T HN 0.065 nan 8.240 nan 0.000 0.445 176 V N 2.501 122.400 119.914 -0.025 0.000 2.343 176 V HA -0.117 4.003 4.120 -0.000 0.000 0.247 176 V C 2.183 178.342 176.094 0.108 0.000 1.051 176 V CA 1.435 63.760 62.300 0.041 0.000 1.036 176 V CB -0.431 31.402 31.823 0.017 0.000 0.654 176 V HN 0.460 nan 8.190 nan 0.000 0.451 177 N N -1.613 117.166 118.700 0.132 0.000 2.392 177 N HA -0.014 4.726 4.740 -0.000 0.000 0.177 177 N C 1.559 177.174 175.510 0.175 0.000 1.066 177 N CA 0.410 53.541 53.050 0.135 0.000 0.895 177 N CB -0.021 38.536 38.487 0.116 0.000 0.988 177 N HN 0.598 nan 8.380 nan 0.000 0.457 178 Y N 2.149 122.538 120.300 0.149 0.000 2.114 178 Y HA -0.187 4.364 4.550 0.000 0.000 0.284 178 Y C 2.336 178.302 175.900 0.111 0.000 1.143 178 Y CA 1.782 59.989 58.100 0.178 0.000 1.135 178 Y CB -0.029 38.645 38.460 0.356 0.000 0.980 178 Y HN -0.078 nan 8.280 nan 0.000 0.499 179 E N 0.337 120.627 120.200 0.150 0.000 2.274 179 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 179 E C 1.959 178.537 176.600 -0.038 0.000 0.996 179 E CA 1.201 57.610 56.400 0.016 0.000 0.840 179 E CB -0.134 29.635 29.700 0.115 0.000 0.772 179 E HN 0.624 nan 8.360 nan 0.000 0.491 180 E N -0.544 119.655 120.200 -0.001 0.000 2.112 180 E HA -0.053 4.297 4.350 -0.000 0.000 0.190 180 E C 1.958 178.532 176.600 -0.044 0.000 0.979 180 E CA 0.731 57.125 56.400 -0.010 0.000 0.814 180 E CB 0.074 29.786 29.700 0.020 0.000 0.762 180 E HN 0.330 nan 8.360 nan 0.000 0.460 181 I N 0.282 120.812 120.570 -0.067 0.000 2.628 181 I HA -0.124 4.046 4.170 -0.000 0.000 0.255 181 I C 1.984 178.023 176.117 -0.130 0.000 1.119 181 I CA 0.297 61.554 61.300 -0.072 0.000 1.448 181 I CB 0.300 38.282 38.000 -0.031 0.000 1.133 181 I HN 0.115 nan 8.210 nan 0.000 0.438 182 L N 1.379 122.446 121.223 -0.259 0.000 2.102 182 L HA 0.095 4.435 4.340 -0.000 0.000 0.202 182 L C -0.492 176.251 176.870 -0.211 0.000 1.076 182 L CA 1.594 56.247 54.840 -0.312 0.000 0.761 182 L CB -2.021 39.609 42.059 -0.715 0.000 0.921 182 L HN 0.093 nan 8.230 nan 0.000 0.444 183 P HA -0.109 nan 4.420 nan 0.000 0.215 183 P C -1.492 175.765 177.300 -0.072 0.000 1.157 183 P CA 1.825 64.857 63.100 -0.113 0.000 0.874 183 P CB -1.195 30.448 31.700 -0.094 0.000 0.790 184 P HA -0.065 nan 4.420 nan 0.000 0.225 184 P C 1.597 178.874 177.300 -0.038 0.000 1.156 184 P CA 0.766 63.840 63.100 -0.043 0.000 0.787 184 P CB -0.246 31.431 31.700 -0.038 0.000 0.802 185 L N -0.693 120.500 121.223 -0.049 0.000 2.027 185 L HA -0.063 4.277 4.340 -0.000 0.000 0.206 185 L C 2.251 179.106 176.870 -0.025 0.000 1.074 185 L CA 2.035 56.854 54.840 -0.035 0.000 0.745 185 L CB -1.224 40.810 42.059 -0.042 0.000 0.898 185 L HN -0.196 nan 8.230 nan 0.000 0.433 186 M N -0.313 119.267 119.600 -0.033 0.000 2.132 186 M HA -0.018 4.462 4.480 -0.000 0.000 0.263 186 M C 2.354 178.648 176.300 -0.011 0.000 1.065 186 M CA 1.653 56.943 55.300 -0.017 0.000 1.122 186 M CB -1.914 30.674 32.600 -0.020 0.000 1.365 186 M HN 0.417 nan 8.290 nan 0.000 0.411 187 A N -0.267 122.542 122.820 -0.018 0.000 2.119 187 A HA 0.217 4.537 4.320 -0.000 0.000 0.216 187 A C 2.367 179.945 177.584 -0.010 0.000 1.152 187 A CA 1.343 53.373 52.037 -0.013 0.000 0.708 187 A CB -1.125 17.865 19.000 -0.017 0.000 0.805 187 A HN 0.498 nan 8.150 nan 0.000 0.460 188 G N 0.168 108.962 108.800 -0.011 0.000 2.404 188 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.214 188 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.214 188 G C 1.445 176.344 174.900 -0.001 0.000 1.189 188 G CA 0.963 46.059 45.100 -0.007 0.000 0.789 188 G HN 0.418 nan 8.290 nan 0.000 0.533 189 L N -0.105 121.119 121.223 0.003 0.000 2.217 189 L HA 0.080 4.420 4.340 -0.000 0.000 0.211 189 L C 2.875 179.751 176.870 0.011 0.000 1.107 189 L CA 0.615 55.461 54.840 0.010 0.000 0.783 189 L CB -0.180 41.888 42.059 0.015 0.000 0.919 189 L HN 0.032 nan 8.230 nan 0.000 0.442 190 K N 0.496 120.901 120.400 0.008 0.000 1.991 190 K HA -0.034 4.286 4.320 -0.000 0.000 0.207 190 K C 0.654 177.258 176.600 0.006 0.000 1.045 190 K CA 1.052 57.344 56.287 0.008 0.000 0.937 190 K CB -0.049 32.454 32.500 0.005 0.000 0.720 190 K HN 0.303 nan 8.250 nan 0.000 0.438 191 Q N 0.024 119.825 119.800 0.002 0.000 2.296 191 Q HA 0.361 4.701 4.340 -0.000 0.000 0.257 191 Q C -0.901 175.100 176.000 0.001 0.000 0.942 191 Q CA -0.228 55.576 55.803 0.001 0.000 0.939 191 Q CB 1.435 30.172 28.738 -0.002 0.000 1.198 191 Q HN 0.312 nan 8.270 nan 0.000 0.429 192 A N 2.826 125.647 122.820 0.002 0.000 1.613 192 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 192 A C 0.675 178.263 177.584 0.006 0.000 1.219 192 A CA 0.986 53.025 52.037 0.004 0.000 0.709 192 A CB -1.560 17.441 19.000 0.002 0.000 1.177 192 A HN 1.069 nan 8.150 nan 0.000 0.230 193 G N 0.655 109.460 108.800 0.008 0.000 2.520 193 G HA2 0.499 4.459 3.960 -0.000 0.000 0.067 193 G HA3 0.499 4.459 3.960 -0.000 0.000 0.067 193 G C -0.470 174.438 174.900 0.014 0.000 0.977 193 G CA -0.105 45.002 45.100 0.012 0.000 1.152 193 G HN 1.318 nan 8.290 nan 0.000 0.479 194 L N 0.123 121.357 121.223 0.018 0.000 2.341 194 L HA 0.645 4.985 4.340 -0.000 0.000 0.267 194 L C 0.496 177.380 176.870 0.023 0.000 1.022 194 L CA -0.969 53.885 54.840 0.023 0.000 0.844 194 L CB 1.285 43.361 42.059 0.029 0.000 1.436 194 L HN 0.402 nan 8.230 nan 0.000 0.483 195 K N 1.130 121.546 120.400 0.026 0.000 2.294 195 K HA 0.271 4.591 4.320 -0.000 0.000 0.288 195 K C -1.203 175.416 176.600 0.031 0.000 1.072 195 K CA -0.252 56.050 56.287 0.026 0.000 0.960 195 K CB 0.066 32.581 32.500 0.025 0.000 1.043 195 K HN 0.352 nan 8.250 nan 0.000 0.455 196 V N 3.553 123.485 119.914 0.031 0.000 2.465 196 V HA 0.253 4.373 4.120 -0.000 0.000 0.279 196 V C 1.149 177.270 176.094 0.046 0.000 1.045 196 V CA -0.967 61.356 62.300 0.037 0.000 0.938 196 V CB 1.196 33.038 31.823 0.032 0.000 0.986 196 V HN 0.853 nan 8.190 nan 0.000 0.467 197 G N 2.288 111.124 108.800 0.060 0.000 2.664 197 G HA2 0.334 4.294 3.960 -0.000 0.000 0.242 197 G HA3 0.334 4.294 3.960 -0.000 0.000 0.242 197 G C 0.236 175.192 174.900 0.094 0.000 1.225 197 G CA 0.036 45.185 45.100 0.081 0.000 0.849 197 G HN 0.832 nan 8.290 nan 0.000 0.581 198 T N 1.789 116.409 114.554 0.109 0.000 2.794 198 T HA 0.470 4.820 4.350 -0.000 0.000 0.296 198 T C -1.972 172.866 174.700 0.230 0.000 0.949 198 T CA -1.555 60.622 62.100 0.128 0.000 1.101 198 T CB 1.136 70.059 68.868 0.093 0.000 0.905 198 T HN 0.351 nan 8.240 nan 0.000 0.516 199 P HA 0.376 nan 4.420 nan 0.000 0.275 199 P C -1.052 176.438 177.300 0.317 0.000 1.228 199 P CA -0.337 62.889 63.100 0.209 0.000 0.786 199 P CB 0.283 32.066 31.700 0.138 0.000 0.927 200 F N -0.325 119.694 119.950 0.114 0.000 2.641 200 F HA 0.574 5.101 4.527 -0.000 0.000 0.308 200 F C -1.616 174.289 175.800 0.175 0.000 1.105 200 F CA -1.667 56.407 58.000 0.123 0.000 0.964 200 F CB 0.952 39.998 39.000 0.076 0.000 1.294 200 F HN 0.128 nan 8.300 nan 0.000 0.442 201 F N 3.134 123.144 119.950 0.101 0.000 2.427 201 F HA 0.629 5.156 4.527 -0.000 0.000 0.352 201 F C -0.630 175.219 175.800 0.083 0.000 1.100 201 F CA -0.660 57.347 58.000 0.012 0.000 1.191 201 F CB 1.161 40.174 39.000 0.022 0.000 1.128 201 F HN 0.410 nan 8.300 nan 0.000 0.533 202 V N 7.372 126.941 119.914 -0.574 0.000 2.350 202 V HA 0.310 4.430 4.120 -0.000 0.000 0.276 202 V C 0.171 175.689 176.094 -0.959 0.000 1.028 202 V CA -0.797 61.217 62.300 -0.478 0.000 0.860 202 V CB 1.090 32.778 31.823 -0.226 0.000 0.990 202 V HN 0.676 nan 8.190 nan 0.000 0.453 203 R N 3.810 123.939 120.500 -0.618 0.000 2.537 203 R HA 0.198 4.538 4.340 -0.000 0.000 0.280 203 R C -0.502 175.572 176.300 -0.376 0.000 1.058 203 R CA 0.031 55.795 56.100 -0.560 0.000 1.057 203 R CB 0.028 30.083 30.300 -0.408 0.000 0.973 203 R HN 0.663 nan 8.270 nan 0.000 0.438 204 Y N -0.722 119.413 120.300 -0.275 0.000 3.305 204 Y HA -0.186 4.364 4.550 -0.000 0.000 0.209 204 Y C 0.339 176.238 175.900 -0.003 0.000 1.354 204 Y CA 0.862 58.782 58.100 -0.300 0.000 1.392 204 Y CB -2.086 36.338 38.460 -0.061 0.000 1.446 204 Y HN 0.783 nan 8.280 nan 0.000 0.553 205 G N 1.060 109.881 108.800 0.035 0.000 2.356 205 G HA2 0.665 4.625 3.960 -0.000 0.000 0.298 205 G HA3 0.665 4.625 3.960 -0.000 0.000 0.298 205 G C 0.075 175.099 174.900 0.206 0.000 1.145 205 G CA -0.937 44.215 45.100 0.087 0.000 0.850 205 G HN 0.097 nan 8.290 nan 0.000 0.487 206 R N 1.595 122.181 120.500 0.143 0.000 2.758 206 R HA 0.331 4.671 4.340 -0.000 0.000 0.265 206 R C 1.132 177.413 176.300 -0.032 0.000 1.016 206 R CA -0.922 55.208 56.100 0.050 0.000 1.040 206 R CB 1.472 31.768 30.300 -0.007 0.000 1.152 206 R HN 0.300 nan 8.270 nan 0.000 0.503 207 V N 1.822 121.665 119.914 -0.118 0.000 2.407 207 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 207 V C 1.906 177.933 176.094 -0.113 0.000 1.055 207 V CA 1.779 63.961 62.300 -0.197 0.000 1.049 207 V CB -0.391 31.137 31.823 -0.492 0.000 0.662 207 V HN 0.645 nan 8.190 nan 0.000 0.455 208 K N -0.454 119.894 120.400 -0.087 0.000 2.515 208 K HA 0.026 4.346 4.320 -0.000 0.000 0.196 208 K C 1.891 178.480 176.600 -0.018 0.000 1.038 208 K CA 0.728 56.986 56.287 -0.048 0.000 0.967 208 K CB -0.181 32.293 32.500 -0.044 0.000 0.780 208 K HN 0.422 nan 8.250 nan 0.000 0.483 209 I N 1.974 122.538 120.570 -0.010 0.000 2.756 209 I HA -0.245 3.925 4.170 -0.000 0.000 0.262 209 I C 2.228 178.361 176.117 0.028 0.000 1.225 209 I CA 1.166 62.474 61.300 0.015 0.000 1.472 209 I CB 0.049 38.064 38.000 0.026 0.000 1.094 209 I HN 0.235 nan 8.210 nan 0.000 0.454 210 E N -0.271 119.939 120.200 0.017 0.000 2.358 210 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 210 E C 1.130 177.750 176.600 0.032 0.000 1.010 210 E CA 0.847 57.267 56.400 0.033 0.000 0.856 210 E CB -0.144 29.572 29.700 0.028 0.000 0.795 210 E HN 0.435 nan 8.360 nan 0.000 0.504 211 D N 1.359 121.770 120.400 0.018 0.000 2.123 211 D HA -0.177 4.463 4.640 -0.000 0.000 0.200 211 D C 1.908 178.216 176.300 0.013 0.000 0.976 211 D CA 1.032 55.038 54.000 0.011 0.000 0.831 211 D CB -0.262 40.540 40.800 0.004 0.000 0.974 211 D HN 0.315 nan 8.370 nan 0.000 0.469 212 Q N 0.111 119.923 119.800 0.020 0.000 2.119 212 Q HA -0.073 4.267 4.340 -0.000 0.000 0.201 212 Q C 2.297 178.318 176.000 0.035 0.000 0.972 212 Q CA 0.682 56.498 55.803 0.022 0.000 0.847 212 Q CB -0.011 28.741 28.738 0.024 0.000 0.903 212 Q HN 0.263 nan 8.270 nan 0.000 0.433 213 I N 0.066 120.673 120.570 0.063 0.000 2.226 213 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 213 I C 2.265 178.424 176.117 0.070 0.000 1.100 213 I CA 1.160 62.521 61.300 0.103 0.000 1.374 213 I CB -0.486 37.632 38.000 0.197 0.000 1.057 213 I HN 0.326 nan 8.210 nan 0.000 0.413 214 G N -0.033 108.794 108.800 0.045 0.000 2.422 214 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 214 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 214 G C 1.572 176.469 174.900 -0.005 0.000 1.146 214 G CA 0.542 45.650 45.100 0.013 0.000 0.769 214 G HN 0.392 nan 8.290 nan 0.000 0.547 215 E N -0.265 119.933 120.200 -0.003 0.000 2.072 215 E HA 0.008 4.358 4.350 -0.000 0.000 0.190 215 E C 2.524 179.118 176.600 -0.010 0.000 0.982 215 E CA 0.399 56.792 56.400 -0.011 0.000 0.803 215 E CB -0.038 29.657 29.700 -0.008 0.000 0.755 215 E HN 0.472 nan 8.360 nan 0.000 0.453 216 I N 0.722 121.289 120.570 -0.004 0.000 2.286 216 I HA -0.217 3.953 4.170 -0.000 0.000 0.245 216 I C 2.083 178.190 176.117 -0.018 0.000 1.104 216 I CA 0.921 62.213 61.300 -0.013 0.000 1.397 216 I CB 0.092 38.081 38.000 -0.017 0.000 1.072 216 I HN 0.056 nan 8.210 nan 0.000 0.417 217 L N 0.023 121.240 121.223 -0.009 0.000 2.567 217 L HA 0.226 4.566 4.340 -0.000 0.000 0.225 217 L C 1.368 178.235 176.870 -0.004 0.000 1.119 217 L CA 0.478 55.312 54.840 -0.010 0.000 0.871 217 L CB -0.223 41.841 42.059 0.008 0.000 1.036 217 L HN 0.477 nan 8.230 nan 0.000 0.459 218 G N 0.776 109.571 108.800 -0.009 0.000 2.160 218 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.244 218 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.244 218 G C 0.296 175.182 174.900 -0.022 0.000 1.022 218 G CA 0.107 45.196 45.100 -0.018 0.000 0.741 218 G HN 0.472 nan 8.290 nan 0.000 0.508 219 A N -0.341 122.469 122.820 -0.017 0.000 2.363 219 A HA 0.708 5.028 4.320 -0.000 0.000 0.270 219 A C 1.390 178.936 177.584 -0.062 0.000 1.121 219 A CA 0.435 52.465 52.037 -0.012 0.000 0.800 219 A CB 0.529 19.542 19.000 0.022 0.000 1.052 219 A HN 0.226 nan 8.150 nan 0.000 0.493 220 K N 1.019 121.389 120.400 -0.050 0.000 2.076 220 K HA 0.079 4.399 4.320 -0.000 0.000 0.204 220 K C -0.045 176.504 176.600 -0.085 0.000 1.051 220 K CA 1.059 57.279 56.287 -0.112 0.000 0.949 220 K CB -0.049 32.465 32.500 0.024 0.000 0.726 220 K HN 0.484 nan 8.250 nan 0.000 0.443 221 V N 2.236 122.171 119.914 0.034 0.000 2.487 221 V HA 0.228 4.348 4.120 -0.000 0.000 0.298 221 V C -0.505 175.621 176.094 0.052 0.000 1.028 221 V CA -0.892 61.452 62.300 0.074 0.000 0.860 221 V CB 2.149 34.046 31.823 0.123 0.000 0.991 221 V HN -0.178 nan 8.190 nan 0.000 0.427 222 V N 6.295 126.239 119.914 0.050 0.000 2.370 222 V HA 0.499 4.619 4.120 -0.000 0.000 0.283 222 V C -0.177 175.952 176.094 0.058 0.000 1.023 222 V CA -0.387 61.945 62.300 0.054 0.000 0.857 222 V CB 1.500 33.353 31.823 0.049 0.000 0.985 222 V HN 0.684 nan 8.190 nan 0.000 0.443 223 I N 5.876 126.475 120.570 0.048 0.000 2.312 223 I HA 0.363 4.533 4.170 -0.000 0.000 0.290 223 I C -0.428 175.706 176.117 0.028 0.000 1.008 223 I CA -0.375 60.952 61.300 0.045 0.000 1.226 223 I CB 1.478 39.498 38.000 0.034 0.000 1.371 223 I HN 0.453 nan 8.210 nan 0.000 0.468 224 L N 8.456 129.715 121.223 0.059 0.000 2.265 224 L HA 0.506 4.846 4.340 -0.000 0.000 0.289 224 L C -0.859 176.065 176.870 0.091 0.000 1.033 224 L CA -0.092 54.779 54.840 0.052 0.000 0.814 224 L CB 0.681 42.782 42.059 0.071 0.000 1.203 224 L HN 0.439 nan 8.230 nan 0.000 0.423 225 L N 6.448 127.707 121.223 0.060 0.000 2.257 225 L HA 0.648 4.988 4.340 -0.000 0.000 0.290 225 L C -0.404 176.527 176.870 0.101 0.000 1.044 225 L CA -0.548 54.343 54.840 0.085 0.000 0.810 225 L CB 1.406 43.516 42.059 0.085 0.000 1.193 225 L HN 0.458 nan 8.230 nan 0.000 0.425 226 V N 2.188 122.180 119.914 0.130 0.000 2.888 226 V HA 0.682 4.802 4.120 -0.000 0.000 0.309 226 V C 0.146 176.317 176.094 0.128 0.000 1.114 226 V CA -0.386 61.990 62.300 0.126 0.000 0.940 226 V CB 2.332 34.245 31.823 0.149 0.000 1.021 226 V HN 0.751 nan 8.190 nan 0.000 0.426 227 G N 4.796 113.654 108.800 0.097 0.000 2.367 227 G HA2 0.381 4.341 3.960 -0.000 0.000 0.280 227 G HA3 0.381 4.341 3.960 -0.000 0.000 0.280 227 G C 0.066 175.027 174.900 0.102 0.000 1.175 227 G CA -0.018 45.130 45.100 0.080 0.000 1.001 227 G HN 0.965 nan 8.290 nan 0.000 0.437 228 E N 2.962 123.226 120.200 0.106 0.000 2.392 228 E HA 0.162 4.512 4.350 -0.000 0.000 0.256 228 E C 0.423 177.067 176.600 0.073 0.000 1.145 228 E CA -0.823 55.643 56.400 0.110 0.000 0.929 228 E CB 0.955 30.723 29.700 0.114 0.000 0.998 228 E HN 0.535 nan 8.360 nan 0.000 0.442 229 R N 1.526 122.071 120.500 0.074 0.000 2.623 229 R HA 0.141 4.481 4.340 -0.000 0.000 0.271 229 R C -2.412 173.908 176.300 0.033 0.000 1.043 229 R CA -1.193 54.943 56.100 0.060 0.000 1.083 229 R CB -0.780 29.555 30.300 0.059 0.000 0.974 229 R HN 0.296 nan 8.270 nan 0.000 0.436 230 P HA 0.142 nan 4.420 nan 0.000 0.271 230 P C -0.031 177.268 177.300 -0.002 0.000 1.220 230 P CA 0.055 63.153 63.100 -0.002 0.000 0.768 230 P CB 0.827 32.525 31.700 -0.003 0.000 0.848 231 G N 1.683 110.469 108.800 -0.024 0.000 2.653 231 G HA2 0.096 4.056 3.960 -0.000 0.000 0.265 231 G HA3 0.096 4.056 3.960 -0.000 0.000 0.265 231 G C 0.808 175.687 174.900 -0.036 0.000 1.237 231 G CA -0.481 44.603 45.100 -0.025 0.000 0.946 231 G HN 0.522 nan 8.290 nan 0.000 0.522 232 L N 0.074 121.260 121.223 -0.061 0.000 2.056 232 L HA 0.175 4.515 4.340 -0.000 0.000 0.207 232 L C 2.312 179.122 176.870 -0.101 0.000 1.078 232 L CA 2.698 57.471 54.840 -0.113 0.000 0.749 232 L CB -0.305 41.605 42.059 -0.249 0.000 0.901 232 L HN 0.569 nan 8.230 nan 0.000 0.433 233 G N -1.823 106.929 108.800 -0.081 0.000 3.377 233 G HA2 0.311 4.271 3.960 -0.000 0.000 0.257 233 G HA3 0.311 4.271 3.960 -0.000 0.000 0.257 233 G C -0.235 174.636 174.900 -0.048 0.000 1.038 233 G CA 0.425 45.489 45.100 -0.061 0.000 0.809 233 G HN 0.472 nan 8.290 nan 0.000 0.526 234 Q N -2.274 117.488 119.800 -0.063 0.000 2.511 234 Q HA 0.753 5.093 4.340 -0.000 0.000 0.289 234 Q C -0.557 175.382 176.000 -0.103 0.000 1.021 234 Q CA -0.680 55.069 55.803 -0.090 0.000 0.785 234 Q CB 1.559 30.218 28.738 -0.131 0.000 1.472 234 Q HN -0.158 nan 8.270 nan 0.000 0.411 235 S N -0.699 114.929 115.700 -0.119 0.000 2.820 235 S HA 0.078 4.548 4.470 -0.000 0.000 0.265 235 S C -0.371 174.162 174.600 -0.112 0.000 1.043 235 S CA 0.249 58.390 58.200 -0.098 0.000 1.245 235 S CB 0.363 63.522 63.200 -0.070 0.000 1.187 235 S HN 0.698 nan 8.310 nan 0.000 0.673 236 E N 0.638 120.740 120.200 -0.164 0.000 2.419 236 E HA 0.270 4.620 4.350 -0.000 0.000 0.190 236 E C 0.019 176.528 176.600 -0.151 0.000 1.040 236 E CA -0.100 56.227 56.400 -0.121 0.000 0.900 236 E CB 0.433 30.095 29.700 -0.064 0.000 1.054 236 E HN 0.074 nan 8.360 nan 0.000 0.462 237 S N 1.647 117.202 115.700 -0.242 0.000 2.430 237 S HA 0.197 4.667 4.470 -0.000 0.000 0.282 237 S C -0.318 174.295 174.600 0.021 0.000 1.186 237 S CA -0.543 57.580 58.200 -0.130 0.000 1.060 237 S CB 0.042 63.157 63.200 -0.141 0.000 0.966 237 S HN 0.354 nan 8.310 nan 0.000 0.501 238 L N 5.336 126.608 121.223 0.082 0.000 2.325 238 L HA 0.605 4.945 4.340 -0.000 0.000 0.279 238 L C -0.213 176.691 176.870 0.055 0.000 1.054 238 L CA -0.126 54.760 54.840 0.075 0.000 0.804 238 L CB 1.684 43.792 42.059 0.082 0.000 1.200 238 L HN 0.637 nan 8.230 nan 0.000 0.436 239 S N 2.681 118.405 115.700 0.041 0.000 2.537 239 S HA 0.425 4.895 4.470 -0.000 0.000 0.301 239 S C -0.720 173.830 174.600 -0.083 0.000 1.092 239 S CA -0.834 57.322 58.200 -0.074 0.000 1.048 239 S CB 1.510 64.603 63.200 -0.177 0.000 1.053 239 S HN 0.778 nan 8.310 nan 0.000 0.501 240 C N 3.505 122.701 119.300 -0.174 0.000 2.307 240 C HA 0.665 5.125 4.460 -0.000 0.000 0.340 240 C C -1.214 173.600 174.990 -0.294 0.000 1.275 240 C CA -0.580 58.363 59.018 -0.125 0.000 1.811 240 C CB -1.640 26.058 27.740 -0.069 0.000 2.372 240 C HN 0.785 nan 8.230 nan 0.000 0.531 241 Y N 4.416 124.729 120.300 0.021 0.000 2.328 241 Y HA 0.627 5.177 4.550 -0.000 0.000 0.337 241 Y C 0.508 176.421 175.900 0.022 0.000 0.966 241 Y CA -0.186 57.927 58.100 0.022 0.000 1.136 241 Y CB 1.515 39.987 38.460 0.020 0.000 1.170 241 Y HN 0.959 nan 8.280 nan 0.000 0.470 242 A N 2.850 125.760 122.820 0.151 0.000 2.422 242 A HA 0.839 5.159 4.320 -0.000 0.000 0.302 242 A C -1.772 175.877 177.584 0.110 0.000 1.041 242 A CA -0.794 51.306 52.037 0.105 0.000 0.708 242 A CB 1.762 20.801 19.000 0.066 0.000 1.257 242 A HN 0.582 nan 8.150 nan 0.000 0.414 243 V N 2.502 122.479 119.914 0.105 0.000 2.851 243 V HA 0.516 4.636 4.120 -0.000 0.000 0.307 243 V C -1.648 174.525 176.094 0.132 0.000 1.129 243 V CA -0.621 61.746 62.300 0.112 0.000 0.932 243 V CB 1.892 33.766 31.823 0.084 0.000 1.024 243 V HN 0.997 nan 8.190 nan 0.000 0.426 244 Y N 5.647 125.966 120.300 0.033 0.000 2.480 244 Y HA 0.422 4.972 4.550 -0.000 0.000 0.341 244 Y C 0.988 176.905 175.900 0.027 0.000 1.031 244 Y CA 1.294 59.411 58.100 0.028 0.000 1.295 244 Y CB 0.757 39.231 38.460 0.023 0.000 1.162 244 Y HN 1.077 nan 8.280 nan 0.000 0.523 245 S N 5.933 121.347 115.700 -0.476 0.000 3.667 245 S HA -0.120 4.350 4.470 -0.000 0.000 0.405 245 S C -2.601 171.862 174.600 -0.229 0.000 0.913 245 S CA -0.143 57.737 58.200 -0.533 0.000 1.288 245 S CB -1.017 61.545 63.200 -1.063 0.000 0.905 245 S HN 0.741 nan 8.310 nan 0.000 0.550 246 P HA 0.685 nan 4.420 nan 0.000 0.278 246 P C -0.338 176.940 177.300 -0.037 0.000 1.258 246 P CA -0.532 62.541 63.100 -0.045 0.000 0.811 246 P CB 0.783 32.474 31.700 -0.015 0.000 1.063 247 R N 0.659 121.149 120.500 -0.017 0.000 2.564 247 R HA 0.413 4.753 4.340 -0.000 0.000 0.284 247 R C 1.365 177.663 176.300 -0.004 0.000 1.031 247 R CA -0.403 55.690 56.100 -0.012 0.000 0.904 247 R CB 1.013 31.306 30.300 -0.011 0.000 1.199 247 R HN 0.341 nan 8.270 nan 0.000 0.443 248 M N 1.404 121.002 119.600 -0.004 0.000 2.159 248 M HA -0.115 4.365 4.480 -0.000 0.000 0.263 248 M C 1.660 177.959 176.300 -0.001 0.000 1.063 248 M CA 2.282 57.581 55.300 -0.002 0.000 1.110 248 M CB -0.111 32.489 32.600 -0.001 0.000 1.374 248 M HN 0.753 nan 8.290 nan 0.000 0.411 249 A N -1.485 121.334 122.820 -0.001 0.000 2.016 249 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 249 A C 2.142 179.728 177.584 0.002 0.000 1.162 249 A CA 1.888 53.925 52.037 0.000 0.000 0.662 249 A CB -0.347 18.653 19.000 0.000 0.000 0.812 249 A HN 0.431 nan 8.150 nan 0.000 0.450 250 T N -1.874 112.682 114.554 0.004 0.000 2.980 250 T HA 0.140 4.490 4.350 -0.000 0.000 0.252 250 T C 0.417 175.125 174.700 0.012 0.000 0.962 250 T CA 0.503 62.608 62.100 0.008 0.000 0.932 250 T CB 0.075 68.949 68.868 0.009 0.000 1.188 250 T HN 0.300 nan 8.240 nan 0.000 0.500 251 T N 3.395 117.955 114.554 0.011 0.000 2.834 251 T HA 0.460 4.810 4.350 -0.000 0.000 0.298 251 T C 0.161 174.869 174.700 0.014 0.000 0.966 251 T CA -0.288 61.822 62.100 0.017 0.000 1.141 251 T CB 0.954 69.831 68.868 0.015 0.000 0.905 251 T HN 0.292 nan 8.240 nan 0.000 0.535 252 V N 1.501 121.427 119.914 0.020 0.000 3.093 252 V HA 0.598 4.718 4.120 -0.000 0.000 0.320 252 V C 1.372 177.480 176.094 0.023 0.000 1.093 252 V CA -0.812 61.499 62.300 0.017 0.000 1.016 252 V CB 1.608 33.441 31.823 0.018 0.000 1.096 252 V HN 0.648 nan 8.190 nan 0.000 0.452 253 E N 1.717 121.929 120.200 0.018 0.000 2.153 253 E HA -0.020 4.330 4.350 -0.000 0.000 0.194 253 E C 1.935 178.564 176.600 0.049 0.000 0.988 253 E CA 2.046 58.461 56.400 0.026 0.000 0.811 253 E CB -0.553 29.155 29.700 0.014 0.000 0.746 253 E HN 0.983 nan 8.360 nan 0.000 0.466 254 A N 0.538 123.383 122.820 0.042 0.000 2.121 254 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 254 A C 1.359 178.975 177.584 0.052 0.000 1.154 254 A CA 1.407 53.472 52.037 0.047 0.000 0.679 254 A CB -0.305 18.716 19.000 0.035 0.000 0.795 254 A HN 0.151 nan 8.150 nan 0.000 0.458 255 D N 0.029 120.461 120.400 0.054 0.000 2.371 255 D HA -0.015 4.625 4.640 -0.000 0.000 0.221 255 D C 0.596 176.944 176.300 0.080 0.000 0.986 255 D CA 0.519 54.558 54.000 0.065 0.000 0.899 255 D CB 0.002 40.840 40.800 0.063 0.000 0.902 255 D HN 0.495 nan 8.370 nan 0.000 0.530 256 R N 0.231 120.784 120.500 0.088 0.000 2.428 256 R HA 0.397 4.737 4.340 -0.000 0.000 0.294 256 R C -0.063 176.301 176.300 0.106 0.000 1.000 256 R CA -0.288 55.881 56.100 0.116 0.000 0.960 256 R CB 1.067 31.463 30.300 0.161 0.000 1.076 256 R HN -0.188 nan 8.270 nan 0.000 0.475 257 T N 1.680 116.288 114.554 0.090 0.000 2.771 257 T HA 0.121 4.471 4.350 -0.000 0.000 0.291 257 T C -0.301 174.409 174.700 0.016 0.000 0.954 257 T CA -0.380 61.750 62.100 0.049 0.000 1.045 257 T CB 0.750 69.635 68.868 0.028 0.000 0.917 257 T HN 0.555 nan 8.240 nan 0.000 0.484 258 C N 6.411 125.690 119.300 -0.036 0.000 2.307 258 C HA 0.633 5.093 4.460 -0.000 0.000 0.340 258 C C -0.416 174.467 174.990 -0.179 0.000 1.275 258 C CA -0.957 57.931 59.018 -0.217 0.000 1.811 258 C CB -1.293 26.325 27.740 -0.204 0.000 2.372 258 C HN 0.719 nan 8.230 nan 0.000 0.531 259 I N 7.145 127.579 120.570 -0.225 0.000 2.354 259 I HA 0.327 4.497 4.170 -0.000 0.000 0.286 259 I C 0.609 176.622 176.117 -0.173 0.000 1.007 259 I CA 0.309 61.519 61.300 -0.150 0.000 1.167 259 I CB 0.987 38.931 38.000 -0.093 0.000 1.320 259 I HN 0.872 nan 8.210 nan 0.000 0.458 260 S N 4.163 119.790 115.700 -0.122 0.000 2.747 260 S HA 0.521 4.991 4.470 -0.000 0.000 0.300 260 S C 0.243 174.835 174.600 -0.014 0.000 1.121 260 S CA -0.544 57.604 58.200 -0.086 0.000 0.995 260 S CB 1.369 64.531 63.200 -0.063 0.000 1.113 260 S HN 0.650 nan 8.310 nan 0.000 0.547 261 N N -0.686 118.043 118.700 0.048 0.000 2.735 261 N HA -0.142 4.598 4.740 -0.000 0.000 0.248 261 N C -1.044 174.537 175.510 0.118 0.000 1.083 261 N CA 0.781 53.913 53.050 0.138 0.000 0.703 261 N CB -1.635 36.905 38.487 0.089 0.000 1.005 261 N HN 0.651 nan 8.380 nan 0.000 0.550 262 I N 1.359 121.996 120.570 0.111 0.000 2.389 262 I HA 0.159 4.329 4.170 -0.000 0.000 0.295 262 I C 0.907 177.142 176.117 0.198 0.000 1.117 262 I CA 0.141 61.486 61.300 0.074 0.000 1.317 262 I CB -0.274 37.751 38.000 0.042 0.000 1.431 262 I HN 0.353 nan 8.210 nan 0.000 0.521 263 H N 2.102 121.174 119.070 0.003 0.000 2.917 263 H HA 0.315 4.871 4.556 0.000 0.000 0.269 263 H C 0.047 175.379 175.328 0.006 0.000 1.488 263 H CA -0.848 55.205 56.048 0.008 0.000 1.173 263 H CB 0.367 30.134 29.762 0.009 0.000 1.868 263 H HN 0.107 nan 8.280 nan 0.000 0.600 264 Q N -0.028 119.823 119.800 0.083 0.000 2.230 264 Q HA 0.147 4.487 4.340 -0.000 0.000 0.202 264 Q C 1.878 177.843 176.000 -0.059 0.000 0.963 264 Q CA 1.943 57.752 55.803 0.011 0.000 0.866 264 Q CB -0.274 28.501 28.738 0.061 0.000 0.931 264 Q HN 0.811 nan 8.270 nan 0.000 0.452 265 G N -1.455 107.304 108.800 -0.068 0.000 3.042 265 G HA2 0.282 4.242 3.960 -0.000 0.000 0.212 265 G HA3 0.282 4.242 3.960 -0.000 0.000 0.212 265 G C 0.580 175.231 174.900 -0.414 0.000 1.166 265 G CA 0.366 45.397 45.100 -0.115 0.000 0.767 265 G HN 0.416 nan 8.290 nan 0.000 0.546 266 G N -0.216 108.046 108.800 -0.897 0.000 3.310 266 G HA2 0.410 4.370 3.960 -0.000 0.000 0.176 266 G HA3 0.410 4.370 3.960 -0.000 0.000 0.176 266 G C -0.397 174.332 174.900 -0.284 0.000 1.307 266 G CA -0.185 44.583 45.100 -0.554 0.000 0.935 266 G HN 0.057 nan 8.290 nan 0.000 0.628 267 T N 3.282 117.719 114.554 -0.194 0.000 2.769 267 T HA 0.390 4.740 4.350 -0.000 0.000 0.293 267 T C -2.390 172.254 174.700 -0.093 0.000 0.931 267 T CA -0.434 61.600 62.100 -0.109 0.000 1.139 267 T CB 1.217 70.044 68.868 -0.068 0.000 0.881 267 T HN 0.070 nan 8.240 nan 0.000 0.532 268 P HA 0.112 nan 4.420 nan 0.000 0.265 268 P C -1.889 175.398 177.300 -0.021 0.000 1.193 268 P CA -1.356 61.720 63.100 -0.040 0.000 0.765 268 P CB 0.214 31.895 31.700 -0.031 0.000 0.823 269 P HA -0.146 nan 4.420 nan 0.000 0.218 269 P C 1.269 178.562 177.300 -0.011 0.000 1.148 269 P CA 1.065 64.167 63.100 0.003 0.000 0.822 269 P CB -0.104 31.609 31.700 0.022 0.000 0.784 270 V N 0.091 119.997 119.914 -0.012 0.000 2.307 270 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 270 V C 2.445 178.528 176.094 -0.018 0.000 1.045 270 V CA 1.835 64.125 62.300 -0.017 0.000 1.024 270 V CB -1.180 30.634 31.823 -0.014 0.000 0.651 270 V HN 0.178 nan 8.190 nan 0.000 0.449 271 E N 0.226 120.415 120.200 -0.019 0.000 2.106 271 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 271 E C 2.196 178.783 176.600 -0.021 0.000 0.984 271 E CA 1.192 57.579 56.400 -0.020 0.000 0.806 271 E CB -0.147 29.539 29.700 -0.024 0.000 0.750 271 E HN 0.579 nan 8.360 nan 0.000 0.458 272 A N 0.771 123.578 122.820 -0.022 0.000 2.014 272 A HA 0.057 4.377 4.320 -0.000 0.000 0.218 272 A C 2.265 179.837 177.584 -0.020 0.000 1.163 272 A CA 1.192 53.216 52.037 -0.022 0.000 0.652 272 A CB -0.351 18.637 19.000 -0.020 0.000 0.808 272 A HN 0.359 nan 8.150 nan 0.000 0.449 273 A N 0.066 122.874 122.820 -0.020 0.000 1.902 273 A HA 0.153 4.473 4.320 -0.000 0.000 0.217 273 A C 2.405 179.978 177.584 -0.018 0.000 1.181 273 A CA 1.942 53.965 52.037 -0.022 0.000 0.623 273 A CB -0.811 18.172 19.000 -0.029 0.000 0.818 273 A HN 1.002 nan 8.150 nan 0.000 0.443 274 A N -0.867 121.942 122.820 -0.017 0.000 2.067 274 A HA 0.199 4.519 4.320 -0.000 0.000 0.217 274 A C 2.118 179.694 177.584 -0.013 0.000 1.156 274 A CA 1.240 53.269 52.037 -0.014 0.000 0.683 274 A CB -0.560 18.432 19.000 -0.014 0.000 0.808 274 A HN 0.308 nan 8.150 nan 0.000 0.455 275 V N 0.178 120.083 119.914 -0.015 0.000 2.295 275 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 275 V C 2.368 178.455 176.094 -0.012 0.000 1.049 275 V CA 2.163 64.454 62.300 -0.015 0.000 1.024 275 V CB -0.606 31.205 31.823 -0.020 0.000 0.648 275 V HN 0.588 nan 8.190 nan 0.000 0.447 276 I N -0.637 119.926 120.570 -0.012 0.000 2.315 276 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 276 I C 2.326 178.443 176.117 0.001 0.000 1.117 276 I CA 0.886 62.182 61.300 -0.007 0.000 1.404 276 I CB -0.336 37.659 38.000 -0.008 0.000 1.071 276 I HN 0.114 nan 8.210 nan 0.000 0.419 277 V N 0.931 120.844 119.914 -0.002 0.000 2.295 277 V HA -0.354 3.766 4.120 -0.000 0.000 0.246 277 V C 2.204 178.300 176.094 0.004 0.000 1.049 277 V CA 2.498 64.800 62.300 0.002 0.000 1.024 277 V CB -0.659 31.163 31.823 -0.002 0.000 0.648 277 V HN 0.503 nan 8.190 nan 0.000 0.447 278 D N -0.449 119.950 120.400 -0.001 0.000 2.144 278 D HA -0.196 4.444 4.640 -0.000 0.000 0.199 278 D C 1.967 178.267 176.300 -0.001 0.000 0.984 278 D CA 1.153 55.152 54.000 -0.002 0.000 0.834 278 D CB -0.095 40.701 40.800 -0.006 0.000 0.955 278 D HN 0.295 nan 8.370 nan 0.000 0.465 279 L N 0.351 121.574 121.223 0.000 0.000 2.046 279 L HA 0.014 4.354 4.340 -0.000 0.000 0.208 279 L C 2.167 179.045 176.870 0.014 0.000 1.077 279 L CA 2.092 56.934 54.840 0.004 0.000 0.747 279 L CB -0.936 41.125 42.059 0.003 0.000 0.896 279 L HN 0.101 nan 8.230 nan 0.000 0.432 280 A N -0.740 122.092 122.820 0.021 0.000 1.902 280 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 280 A C 2.348 179.951 177.584 0.031 0.000 1.181 280 A CA 1.834 53.892 52.037 0.036 0.000 0.623 280 A CB -0.502 18.520 19.000 0.036 0.000 0.818 280 A HN 0.492 nan 8.150 nan 0.000 0.443 281 K N -0.686 119.724 120.400 0.017 0.000 2.057 281 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 281 K C 2.310 178.909 176.600 -0.002 0.000 1.049 281 K CA 1.328 57.621 56.287 0.010 0.000 0.931 281 K CB -0.179 32.324 32.500 0.005 0.000 0.714 281 K HN 0.375 nan 8.250 nan 0.000 0.440 282 R N 0.270 120.766 120.500 -0.007 0.000 2.092 282 R HA -0.006 4.334 4.340 -0.000 0.000 0.231 282 R C 2.334 178.610 176.300 -0.041 0.000 1.119 282 R CA 1.177 57.264 56.100 -0.022 0.000 0.970 282 R CB -0.121 30.169 30.300 -0.018 0.000 0.864 282 R HN 0.216 nan 8.270 nan 0.000 0.440 283 M N 0.239 119.825 119.600 -0.023 0.000 2.159 283 M HA -0.165 4.315 4.480 -0.000 0.000 0.263 283 M C 2.028 178.258 176.300 -0.116 0.000 1.063 283 M CA 1.600 56.874 55.300 -0.044 0.000 1.110 283 M CB -0.080 32.553 32.600 0.055 0.000 1.374 283 M HN 0.139 nan 8.290 nan 0.000 0.411 284 L N -0.732 120.476 121.223 -0.025 0.000 2.179 284 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 284 L C 2.126 178.957 176.870 -0.064 0.000 1.096 284 L CA 0.972 55.809 54.840 -0.005 0.000 0.779 284 L CB -0.386 41.709 42.059 0.060 0.000 0.922 284 L HN 0.249 nan 8.230 nan 0.000 0.443 285 E N -0.131 120.033 120.200 -0.060 0.000 2.051 285 E HA -0.248 4.102 4.350 -0.000 0.000 0.192 285 E C 2.125 178.665 176.600 -0.100 0.000 0.991 285 E CA 1.227 57.591 56.400 -0.060 0.000 0.799 285 E CB 0.019 29.694 29.700 -0.041 0.000 0.748 285 E HN 0.500 nan 8.360 nan 0.000 0.449 286 Q N -0.005 119.709 119.800 -0.142 0.000 2.398 286 Q HA 0.027 4.367 4.340 -0.000 0.000 0.204 286 Q C -0.240 175.600 176.000 -0.266 0.000 0.932 286 Q CA 0.100 55.808 55.803 -0.158 0.000 0.916 286 Q CB 0.308 28.969 28.738 -0.128 0.000 1.024 286 Q HN 0.029 nan 8.270 nan 0.000 0.504 287 K N -0.209 119.908 120.400 -0.473 0.000 3.148 287 K HA -0.205 4.115 4.320 -0.000 0.000 0.267 287 K C -0.995 175.039 176.600 -0.943 0.000 0.996 287 K CA 0.496 56.165 56.287 -1.031 0.000 0.737 287 K CB -1.437 30.781 32.500 -0.469 0.000 1.308 287 K HN 0.312 nan 8.250 nan 0.000 0.470 288 A N -0.064 122.357 122.820 -0.665 0.000 2.589 288 A HA 0.766 5.086 4.320 -0.000 0.000 0.296 288 A C -0.660 176.886 177.584 -0.064 0.000 1.062 288 A CA -0.126 51.782 52.037 -0.214 0.000 0.686 288 A CB 1.615 20.539 19.000 -0.126 0.000 1.282 288 A HN 0.378 nan 8.150 nan 0.000 0.404 289 S N 0.149 115.882 115.700 0.054 0.000 2.595 289 S HA 0.928 5.398 4.470 -0.000 0.000 0.281 289 S C 0.597 175.232 174.600 0.058 0.000 1.117 289 S CA 0.262 58.505 58.200 0.072 0.000 0.873 289 S CB 1.110 64.389 63.200 0.132 0.000 1.108 289 S HN 2.833 nan 8.310 nan 0.000 0.477 290 G N 1.869 110.699 108.800 0.050 0.000 2.536 290 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.280 290 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.280 290 G C 0.728 175.647 174.900 0.031 0.000 1.152 290 G CA 0.599 45.727 45.100 0.047 0.000 0.970 290 G HN 1.829 nan 8.290 nan 0.000 0.549 291 I N -0.595 119.995 120.570 0.032 0.000 3.111 291 I HA 0.166 4.336 4.170 -0.000 0.000 0.272 291 I C 1.662 177.789 176.117 0.016 0.000 1.268 291 I CA 1.747 63.060 61.300 0.023 0.000 1.467 291 I CB -0.270 37.745 38.000 0.024 0.000 1.087 291 I HN 0.317 nan 8.210 nan 0.000 0.467 292 N N 1.264 119.975 118.700 0.019 0.000 2.398 292 N HA 0.184 4.924 4.740 -0.000 0.000 0.188 292 N C 0.382 175.888 175.510 -0.006 0.000 1.122 292 N CA 0.442 53.498 53.050 0.010 0.000 0.866 292 N CB 0.167 38.665 38.487 0.018 0.000 0.970 292 N HN 0.450 nan 8.380 nan 0.000 0.462 293 M N 0.776 120.373 119.600 -0.005 0.000 2.288 293 M HA 0.107 4.587 4.480 -0.000 0.000 0.334 293 M C 0.770 177.062 176.300 -0.013 0.000 1.150 293 M CA -0.373 54.918 55.300 -0.016 0.000 1.118 293 M CB 1.247 33.840 32.600 -0.011 0.000 1.501 293 M HN -0.027 nan 8.290 nan 0.000 0.462 294 T N 0.485 115.028 114.554 -0.019 0.000 2.828 294 T HA 0.555 4.905 4.350 -0.000 0.000 0.290 294 T C 0.190 174.883 174.700 -0.011 0.000 1.019 294 T CA -0.587 61.504 62.100 -0.015 0.000 1.031 294 T CB 0.810 69.667 68.868 -0.018 0.000 1.001 294 T HN 0.806 nan 8.240 nan 0.000 0.531 295 R N 0.000 120.495 120.500 -0.009 0.000 2.786 295 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 295 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 295 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 295 R HN 0.000 nan 8.270 nan 0.000 0.535